#METABOLOMICS WORKBENCH araskind_20210611_105341 DATATRACK_ID:2683 STUDY_ID:ST001828 ANALYSIS_ID:AN002967 PROJECT_ID:PR001155 VERSION 1 CREATED_ON June 14, 2021, 3:05 pm #PROJECT PR:PROJECT_SUMMARY Preterm birth is the leading cause of infant mortality worldwide, and also PR:PROJECT_SUMMARY greatly increases the risk of developing serious health complications in PR:PROJECT_SUMMARY childhood and throughout life. Conditions that contribute to preterm birth PR:PROJECT_SUMMARY remain largely unclear, though an influence by environmental exposures is PR:PROJECT_SUMMARY suspected but poorly understood. In our preliminary work, we found that exposure PR:PROJECT_SUMMARY to common chemicals, such as phthalates and bisphenol A (BPA), may contribute to PR:PROJECT_SUMMARY this serious but understudied public health problem. We also observed strong PR:PROJECT_SUMMARY associations between phthalates/BPA and general markers of oxidative stress, and PR:PROJECT_SUMMARY in turn between these general markers of oxidative stress and risk of preterm PR:PROJECT_SUMMARY birth. In this nested case-control study within an ongoing cohort of pregnant PR:PROJECT_SUMMARY women in Puerto Rico (PROTECT), we will explore untargeted lipidomics, as well PR:PROJECT_SUMMARY as levels of eicosanoids specific to arachidonic acid oxidation pathways, in PR:PROJECT_SUMMARY relation to both environmental exposures and preterm birth. PR:INSTITUTE University of Michigan PR:DEPARTMENT Nutritional Sciences PR:LABORATORY Meeker Lab PR:FIRST_NAME John PR:ADDRESS Ann Arbor, MI PR:EMAIL meekerj@umich.edu PR:PHONE 734-764-7184 PR:PROJECT_TITLE Nested case–control study of environmental exposure within the ongoing Puerto PR:PROJECT_TITLE Rico Testsite for Exploring Contamination Threats (PROTECT) pregnancy cohort. PR:LAST_NAME Meeker #STUDY ST:STUDY_TITLE Nested case–control study of environmental exposure within the ongoing Puerto ST:STUDY_TITLE Rico Testsite for Exploring Contamination Threats (PROTECT) pregnancy cohort. ST:STUDY_SUMMARY Preterm birth is the leading cause of infant mortality worldwide, and also ST:STUDY_SUMMARY greatly increases the risk of developing serious health complications in ST:STUDY_SUMMARY childhood and throughout life. Conditions that contribute to preterm birth ST:STUDY_SUMMARY remain largely unclear, though an influence by environmental exposures is ST:STUDY_SUMMARY suspected but poorly understood. In our preliminary work, we found that exposure ST:STUDY_SUMMARY to common chemicals, such as phthalates and bisphenol A (BPA), may contribute to ST:STUDY_SUMMARY this serious but understudied public health problem. We also observed strong ST:STUDY_SUMMARY associations between phthalates/BPA and general markers of oxidative stress, and ST:STUDY_SUMMARY in turn between these general markers of oxidative stress and risk of preterm ST:STUDY_SUMMARY birth. In this nested case-control study within an ongoing cohort of pregnant ST:STUDY_SUMMARY women in Puerto Rico (PROTECT), we will explore untargeted lipidomics, as well ST:STUDY_SUMMARY as levels of eicosanoids specific to arachidonic acid oxidation pathways, in ST:STUDY_SUMMARY relation to both environmental exposures and preterm birth. ST:INSTITUTE University of Michigan ST:DEPARTMENT MRC2 ST:LAST_NAME Kachman ST:FIRST_NAME Maureen ST:ADDRESS Ann Arbor, MI, 48105, USA ST:EMAIL mkachman@med.umich.edu ST:STUDY_TYPE Observational ST:PHONE 734-232-0842 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - Sample0002 PRETERM BIRTH:YES RAW_FILE_NAME=20180810-EX00864-A003-IN0026-S00035268-P;20180810-EX00864-A003-IN0026-S00035268-N SUBJECT_SAMPLE_FACTORS - Sample1001 PRETERM BIRTH:NO RAW_FILE_NAME=20180810-EX00864-A003-IN0026-S00035269-P;20180810-EX00864-A003-IN0026-S00035269-N SUBJECT_SAMPLE_FACTORS - Sample1006 PRETERM BIRTH:NO RAW_FILE_NAME=20180810-EX00864-A003-IN0026-S00035270-P;20180810-EX00864-A003-IN0026-S00035270-N SUBJECT_SAMPLE_FACTORS - Sample1019 PRETERM BIRTH:YES 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RAW_FILE_NAME=20180810-EX00864-A003-IN0026-S00035353-P;20180810-EX00864-A003-IN0026-S00035353-N SUBJECT_SAMPLE_FACTORS - Sample7128 PRETERM BIRTH:YES RAW_FILE_NAME=20180810-EX00864-A003-IN0026-S00035354-P;20180810-EX00864-A003-IN0026-S00035354-N SUBJECT_SAMPLE_FACTORS - Sample7130 PRETERM BIRTH:NO RAW_FILE_NAME=20180810-EX00864-A003-IN0026-S00035355-P;20180810-EX00864-A003-IN0026-S00035355-N SUBJECT_SAMPLE_FACTORS - Sample7138 PRETERM BIRTH:YES RAW_FILE_NAME=20180810-EX00864-A003-IN0026-S00035361-P;20180810-EX00864-A003-IN0026-S00035361-N SUBJECT_SAMPLE_FACTORS - Sample7141 PRETERM BIRTH:YES RAW_FILE_NAME=20180810-EX00864-A003-IN0026-S00035359-P;20180810-EX00864-A003-IN0026-S00035359-N SUBJECT_SAMPLE_FACTORS - Sample7148 PRETERM BIRTH:YES RAW_FILE_NAME=20180810-EX00864-A003-IN0026-S00035365-P;20180810-EX00864-A003-IN0026-S00035365-N #COLLECTION CO:COLLECTION_SUMMARY Standard blood plasma collection protocol CO:SAMPLE_TYPE Blood (plasma) CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY This is an observational study, no specific treatment was applied. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY MRC2 untargeted metabolomics sample preparation protocol SP:SAMPLEPREP_PROTOCOL_FILENAME Untargeted_metabolomics_analysis.DOC #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Negative mode RP CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 1290 Infinity II CH:COLUMN_NAME Waters Acquity BEH C18 (100 x 2mm, 1.7um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6445 Q-TOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Negative mode identified compounds #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples Sample0002 Sample1001 Sample1006 Sample1019 Sample1021 Sample1042 Sample2010 Sample2012 Sample2017 Sample2037 Sample2038 Sample2044 Sample2115 Sample2125 Sample2128 Sample2135 Sample2144 Sample2149 Sample2166 Sample2172 Sample2177 Sample2207 Sample2284 Sample2305 Sample2310 Sample2319 Sample2320 Sample2321 Sample2324 Sample2325 Sample2327 Sample2329 Sample2339 Sample2342 Sample2344 Sample2350 Sample2551 Sample2555 Sample2558 Sample2573 Sample2576 Sample2577 Sample2578 Sample2580 Sample2582 Sample2584 Sample2585 Sample2589 Sample2590 Sample2591 Sample2592 Sample2596 Sample2597 Sample2599 Sample2603 Sample2605 Sample2608 Sample2609 Sample2616 Sample2622 Sample2680 Sample2765 Sample2792 Sample2794 Sample3002 Sample3012 Sample3034 Sample3037 Sample3059 Sample3061 Sample3079 Sample3080 Sample3081 Sample3082 Sample3083 Sample3116 Sample3117 Sample3123 Sample3136 Sample3144 Sample3146 Sample3156 Sample6019 Sample6021 Sample7000 Sample7001 Sample7012 Sample7013 Sample7023 Sample7037 Sample7045 Sample7115 Sample7118 Sample7121 Sample7122 Sample7128 Sample7130 Sample7138 Sample7141 Sample7148 Factors PRETERM BIRTH:YES PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:YES PRETERM BIRTH:YES PRETERM BIRTH:NO PRETERM BIRTH:YES PRETERM BIRTH:NO PRETERM BIRTH:YES PRETERM BIRTH:YES PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:YES PRETERM BIRTH:NO PRETERM BIRTH:YES PRETERM BIRTH:YES PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:YES PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:YES PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:YES PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:YES PRETERM BIRTH:NO PRETERM BIRTH:YES PRETERM BIRTH:NO PRETERM BIRTH:YES PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:YES PRETERM BIRTH:YES PRETERM BIRTH:YES PRETERM BIRTH:YES PRETERM BIRTH:YES PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:YES PRETERM BIRTH:YES PRETERM BIRTH:YES PRETERM BIRTH:YES PRETERM BIRTH:NO PRETERM BIRTH:YES PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:YES PRETERM BIRTH:NO PRETERM BIRTH:NO PRETERM BIRTH:YES PRETERM BIRTH:YES PRETERM BIRTH:NO PRETERM BIRTH:YES PRETERM BIRTH:YES PRETERM BIRTH:YES 1,2,3-PROPANETRICARBOXYLIC ACID 513278 600987 788803 586971 797212 973312 310748 799153 738579 613470 767274 942994 811486 459319 2034485 408156 675080 1052346 398341 693826 578972 1146793 1025923 202055 448389 685884 804969 513583 554544 528674 879920 596615 672006 427066 790989 940347 824156 637193 609078 1046253 829914 1225240 935486 702517 739923 809121 807079 834518 994242 734089 405828 530323 852085 534486 1044119 216839 865634 733947 544032 2189054 1774837 694922 804181 1321005 1576938 1780116 301332 804701 1104227 723489 1848769 973600 1655283 651597 791789 752571 315876 726870 1043112 600774 1168511 598392 289202 888500 1320496 675690 964897 847877 857815 693421 1-METHYLXANTHINE 359018 153905 33949 35188 44097 8706 124453 33536 4482 241591 276223 63990 78915 12292 8110 21729 353369 84511 241323 55422 145411 41556 94104 99532 98979 59324 50409 75729 39877 49397 143699 111264 68576 39594 69605 21077 17206 65226 12210 13447 36204 25941 390726 25448 46496 539635 69034 99990 37848 17161 27584 32937 68879 200392 17142 136166 28096 91575 49507 385688 56877 54133 71666 51732 34996 31147 31435 44440 47954 220109 100013 41740 65363 91576 39136 24741 27725 296119 52792 178785 121011 207992 391613 110727 76942 29072 83293 53545 63643 217878 187410 332832 3-(2-HYDROXYPHENYL)PROPANOIC ACID 117610 228948 146812 77949 71138 49579 135860 97038 131708 232003 105618 109999 271853 202740 131945 128074 94261 81529 132449 114367 119133 91414 464397 174490 164402 241387 44101 79405 90505 179886 224037 65247 400328 81879 129660 63287 124502 115452 95942 50794 132295 63040 79210 74201 44601 75966 97474 174094 72068 239553 103601 36367 42653 83736 52076 42197 44665 117599 94147 71021 53674 170414 83186 97919 84921 51932 31829 129948 53157 46729 42498 59751 98901 64975 123996 42138 84360 35920 94799 46790 81176 148665 118667 76459 66208 237506 80427 209981 93023 155170 97863 260956 103035 89834 76421 131240 78878 65896 116426 3-METHYL-2-OXOVALERIC ACID 5991164 2676669 4325032 3869980 2614712 1863515 5864395 2257331 2013178 7024463 6295947 1498905 5921910 2429121 2584366 4230739 2989674 1869583 2316315 3742397 4441949 4967971 8138706 3189802 3670836 4641471 2058383 445716 2658713 2015224 4650932 5366785 3240260 2397684 2697922 2720123 1238201 1083329 2572365 1607329 209809 704801 3499206 358791 622044 3446160 240821 884664 1731159 1030802 2438505 987792 1990350 1646139 2210274 125638 940749 2206788 1838516 1862228 2033442 2419712 889465 3101798 2726087 2765942 2088624 2451689 2924287 3399973 2766694 3178715 1707128 3122559 2856221 3134064 3409704 1720577 4249915 2439066 2479859 7974092 4803962 2823680 3189384 3310067 2007439 3363751 4181445 5473193 3579511 6074477 1615222 2651595 4919061 1968155 4475084 2922012 1681431 4-HYDROXYBENZOIC ACID 52939 89147 30913 73153 53385 100356 108084 72695 43217 51716 355970 66922 64668 86949 40982 320845 8692531 133309 1436790 41776 67323 40124 301726 35654 36628 128772 32827 1189948 56070 63887 428930 123666 70467 181832 42435 57021 76811 81543 38864 43199 164433 37076 71379 42010 39056 40400 35119 103282 59284 99826 86458 174847 126785 139982 55206 146094 716763 79179 75581 55845 73034 197712 67374 37449 57688 94461 64432 110354 39561 40539 30719 49571 104826 123698 42858 39971 52365 24926 1048733 29406 50383 156996 32592 40222 51522 61983 113815 318260 30776 35630 37159 54936 34532 102398 26788 38126 34991 105106 133761 4-HYDROXYPROLINE 217180 315784 206878 333843 212635 125522 265536 124823 167183 229685 230487 163318 196625 237372 229073 229684 72244 194955 192487 281852 191244 312044 71843 191479 192926 212550 223873 136378 224731 128783 305732 380903 164137 222686 163663 154840 135160 108899 187221 161967 120214 63006 338650 147936 223908 309266 93345 117960 120558 92846 122662 150260 79326 116358 205886 79910 125500 119952 177987 148049 86934 145567 149305 116178 253735 305296 171720 169697 129521 185503 141854 167167 170641 163512 176077 257948 232342 164003 132505 176931 210487 259592 250053 243380 259846 191102 322367 232312 218343 164822 118776 94806 211019 290534 159028 124621 92779 175029 332429 4-NITROPHENOL 23711 20518 25657 21994 20224 26971 22089 18172 20602 24376 22487 24007 22691 20530 21606 22283 22357 22953 21591 20988 24218 21188 23049 23793 28809 21227 22740 23009 22610 24511 32796 26906 24700 23815 26623 25861 29283 28767 28598 25144 27720 28593 26896 26114 26129 28187 30247 29070 30111 28130 29429 28056 31750 23054 26696 26229 25439 22205 23723 24547 25416 23349 25564 24772 24120 25891 24544 22867 25471 21438 25020 19982 26572 22402 24375 23476 29930 24869 23137 23237 23620 27875 25990 27583 31290 25012 27146 22710 22760 24206 22559 ADIPIC ACID 94268 50882 24596 47138 98530 44696 31244 35190 91137 50847 34632 23610 90475 55429 50998 74880 56039 73483 61274 60333 48381 68091 24768 80674 74649 66496 59098 48792 55693 56758 130760 97103 56699 65180 61645 116983 55009 68406 84283 92595 50534 57343 83880 74608 73149 136077 53379 51097 90051 71982 63845 67986 75705 57185 117211 68102 64179 68648 53066 58325 48938 68330 105129 102864 86146 74180 82087 113498 45524 61095 57294 110200 53371 60981 73298 108083 88388 51255 62744 59060 77186 76137 65715 79513 48830 78738 75631 59543 90702 48123 126394 93962 88814 66096 46986 169061 63470 49716 53687 ALPHA-LINOLENIC ACID 1801741 1017232 1003678 762627 1926127 868004 562025 883550 1481134 529508 465123 683208 1048317 279555 788383 675336 426427 772386 525082 1918035 418353 2737754 2544473 553100 684633 465659 1715351 336803 642326 615495 517648 3040058 1271374 617753 367421 1100345 1850624 404538 1402486 299358 397788 1439130 958996 948255 701037 394603 168407 758138 1051633 834463 1683214 549253 807056 906818 503771 214601 692865 536893 625806 817003 610386 704743 939715 1069856 1358662 1243444 1216605 713808 582151 652020 706665 852299 1800919 850652 460737 2228619 336327 930457 1648658 782193 1053788 1591225 1912216 788222 1030114 1791674 483647 821853 732269 1897585 1508315 540761 383746 431077 1342774 3146014 903747 1454378 565772 ARACHIDIC ACID 104082 66745 102670 79417 68948 70607 62364 69367 69331 69184 65746 90534 85927 74106 82907 90817 76110 79275 69118 76326 54872 128947 68951 61218 65737 68657 84409 59774 71755 58618 73021 107540 69473 86768 62604 73309 115085 55145 82267 56058 67160 78649 74387 68253 68900 97815 78282 76993 80800 82598 87496 89858 56126 66072 78652 57424 75884 72854 67808 83824 85549 74849 90239 96501 88693 80155 63801 90091 77091 80532 85621 72690 81289 84818 65719 93874 56866 79420 89502 74242 71892 85846 84447 60962 61027 140188 74366 98300 103951 90526 78954 82847 78338 64376 85376 91667 68854 72313 92920 ARACHIDONIC ACID 4638506 1181633 4011546 2066336 2434741 1854463 3870151 2264068 2166877 2554427 3179052 2515368 1388173 1526273 1866192 1477215 1133876 1686904 1148095 2443881 1325015 2799309 4809282 799696 984319 1363195 1606571 789133 1317408 1960016 1429766 4184669 1253692 1249083 1274056 1197831 779614 1318815 1160044 1480424 1094614 981397 1907763 1712101 1188343 2187207 955630 934982 1056560 1496931 1449953 839455 1669455 920969 1162129 1099420 1028937 909673 1252117 929533 1549482 1681163 1561701 2031822 2699668 1256193 2468371 1121269 1282944 1279531 1393883 1138646 1438749 2366774 1051042 1188478 1296365 890511 1622806 1024446 1847221 2670466 1819935 2429225 1824804 2756089 2343676 1386403 1667168 3904890 2807744 1218801 1348459 1086962 2682784 3909004 1020304 2501417 1459084 BEHENIC ACID 38642 34698 51601 36138 31149 29479 27037 39444 30056 30458 31309 34514 37384 37296 27388 34947 35638 28522 35299 34473 25126 62076 36030 32500 32490 32504 38862 29755 35556 30532 31123 62201 24954 40695 31870 32596 69794 23894 45377 29190 26033 31539 36675 30922 28529 35381 30360 33755 41523 50715 29825 44574 29752 35808 31270 29229 30566 28614 28635 35638 41088 31346 45050 49113 37625 34582 24698 33868 29233 30033 32434 30709 33250 32383 28597 43091 26263 36911 39529 40259 27114 42650 36146 32046 33355 60437 32019 46362 39593 38038 34988 35015 32396 28034 30536 34816 29074 27862 34182 BRANCHED FATTY ACIDS (C23H46O2) 12495 23824 34916 20803 43745 10539 31907 18004 23582 30550 19656 22190 17575 14938 16475 15726 19950 17717 44339 14561 25793 15749 64713 8342 9427 35551 20112 6423 19670 6574 23893 34234 8038 19942 15547 7801 12853 16946 9628 10544 10560 14058 30947 10243 9758 17736 12050 18046 20547 24458 29308 15788 12304 20314 20191 10069 29332 13613 15712 28898 15054 14497 19126 24975 40434 27710 15292 31100 12056 14765 17352 8119 12386 15503 19185 16451 9780 21290 11013 21551 15042 24486 30660 23461 15658 31592 22915 13611 11810 30730 8352 6644 13818 11174 22790 24486 15856 17743 11046 BRANCHED FATTY ACIDS (C25H46O2) 5787 15347 18960 15234 15233 8266 24116 12323 15666 18171 12924 14923 11035 8703 13740 10619 14255 11198 20737 10227 15333 8481 23116 3513 3161 19584 10365 4321 11310 2805 9704 18215 6073 14014 11849 5641 9115 13938 8989 9250 6963 9870 16618 7436 7277 15871 8811 11430 12998 14618 18851 10701 6583 19722 16147 9091 16762 8145 10940 19697 10929 10768 12044 14301 24125 17636 11745 18587 10856 10274 11756 6259 12231 11800 14086 12721 4620 18256 9341 14198 13944 19442 22662 16275 9626 28767 15627 11965 13504 18235 8320 4202 9321 13486 20827 20305 16326 15208 11376 BRANCHED FATTY ACIDS (C27H54O3) 12008 23376 29181 24709 17232 18421 32525 20213 22076 29798 44425 25112 16976 16430 14510 23972 24719 22997 35080 38252 20319 20290 27607 8247 15248 39062 27661 8766 26506 12640 42638 19487 13913 20646 25687 12156 21365 33613 22036 20413 17768 14518 32228 17548 10504 29662 27934 12724 38081 28941 45774 21628 20864 37254 35718 22701 26010 21669 25904 24686 27669 27874 26220 19279 36057 21866 19515 31731 17386 21614 21585 18871 20858 23301 37041 35176 11402 21304 16217 34568 30457 39334 32606 17136 18857 58891 24310 18224 15025 32911 26157 11108 18215 50709 57067 45307 42789 40557 25731 Cer(d32:1) 128034 39088 158100 130519 79632 25588 93817 144437 54274 107287 126300 94049 161827 87269 117767 112919 122097 138805 106766 59651 133644 159797 70156 43850 68520 150044 118260 39776 55497 66330 111544 296286 236614 154494 209676 145371 100048 157214 157563 106933 65832 106765 118911 111280 112631 154045 63795 102860 107006 184193 108616 180754 108212 91718 128920 86402 99352 148992 112518 58299 138025 138163 154356 64956 170597 105720 76002 99643 85160 133774 93281 70467 54894 113791 212876 83507 66992 94667 134417 127919 102906 272508 76118 74599 305927 116115 83137 101242 145170 142538 71856 80771 80752 157780 185270 124600 95068 245074 105567 Cer(d34:0) 314716 164626 285998 137123 131609 215002 131235 152153 161941 186991 140281 208696 206063 130287 128563 230107 325622 289471 181731 83372 109692 281707 79893 177294 261545 176634 617889 222935 266325 293256 256062 313014 232320 490185 252127 248208 309272 245788 459564 292286 130512 340154 319462 386323 333943 428202 24765 243064 294335 226724 205963 311419 202932 213159 260395 213928 288745 317984 382121 281569 481638 277637 432128 213523 3271 239755 160923 232054 208559 242221 171969 187051 203019 257346 289229 349717 186605 329415 326741 343392 271339 116682 94256 118372 86643 149462 113029 154544 319931 264020 183664 429023 327796 301352 333757 228814 277037 359318 281577 Cer(d40:1) 232219 108345 135160 106680 65356 29845 86366 87799 76410 82194 51829 88263 89202 87965 70124 75682 116778 115036 58812 50130 46260 60741 22226 132580 211251 136475 418379 96548 154729 106494 178231 217092 200953 215677 154337 235477 193117 180302 333742 255976 151807 158457 222239 329615 208028 190743 113463 108675 192532 291722 147755 293565 179824 162113 317161 169396 128533 234284 191025 116528 260346 284088 362084 132060 92271 176989 150507 187753 173491 156439 207142 131992 131622 229380 247348 289050 120305 238595 275269 322243 436208 78814 51305 45662 31660 51178 42201 35878 254205 300420 187922 172449 185429 270138 361469 227123 248073 340684 215994 Cer(d41:2) 140777 83374 98693 136307 57042 19673 88828 63245 66844 53245 57087 108370 83748 76984 80689 84323 61896 73734 55266 77488 68527 60342 3722 48771 80376 124945 155228 41474 72720 55248 129629 129392 112699 113782 101624 112107 111010 80625 191796 104351 100347 66797 72786 141545 61954 101255 76633 44244 94377 152653 72667 135785 107342 82366 136055 94409 50852 109438 86295 36061 110279 164586 225013 48064 137537 78200 93725 116493 83811 77606 143570 71859 71456 141704 166284 153762 75372 137056 161239 134224 196527 113479 45482 58422 117882 61597 62654 49301 118222 178144 108483 55347 56478 106544 215599 162224 135231 135022 90297 Cer(d42:2) 732968 319869 394575 258109 193999 250602 301141 214154 173684 165980 177477 217967 225519 344823 188082 222919 268082 329921 136899 195346 145735 193219 30728 264030 379846 318497 905594 236338 414051 311449 618229 621888 331794 352186 320154 472964 387799 358365 451465 512902 311384 332824 509040 823936 340629 456648 299731 160520 370529 483811 318714 421408 382254 319344 640524 244661 241577 472781 535573 256966 746126 727962 768454 224869 268952 425028 324956 450606 373839 346535 470373 258252 273914 442672 533760 700207 244052 522982 560073 669596 1119727 203712 124525 132442 181848 162859 148568 126798 509695 477396 400124 357646 455512 582374 785211 490969 718578 580004 613972 CHOLIC ACID 9793359 78611 55569 40107 56054 692247 1828145 95193 299364 1109466 52687 696240 28554 19742 16479 66176 171516 37690 92385 69187 154521 21542 119436 17122 15026 207745 22257 42868 26843 48051 36918 169823 45652 139348 120943 27141 92316 25759 130815 43843 66265 18730 377143 88393 32485 58177 185616 105464 112685 151783 10645 64249 25417 38226 57941 43556 1024909 67754 48647 182093 39186 11922 15104 338909 116543 11050 13781 67867 715978 1063165 68096 36332 164624 19438 23492 46525 48775 472317 44503 236347 54885 43030 97102 89198 237701 116935 166522 1468149 534494 196015 99544 77000 72002 20726 5111 130836 87289 34090 CIS-ACONITIC ACID 27496 1265201 15524 1217074 896141 11742345 10632 17180 21696 18917 24186 27195 860864 650978 992341 971953 77011 1578437 2043647 142825 3114652 960403 2358760 3711540 2187910 114725 1461917 2782733 5956592 1270145 1406897 1678214 3919350 1745755 2865541 4182959 2886768 4190999 1523212 1064149 2345677 1814623 5097613 4371691 2705219 2879228 2445277 3495822 1852743 3586361 2991476 3539499 4521596 2154306 2659582 2777933 2285615 3359845 2503071 3294708 2058555 1267288 1053842 2248325 1505689 102210 895422 881070 2244457 2111007 3771312 3635403 4874258 2725515 3214891 574279 4182934 2231924 2157746 974846 3048605 5379869 2305178 4153855 2906230 6851207 3063576 4295822 2632018 10583919 3030029 3474947 3679033 3820755 6562837 CITRACONIC ACID 5405 98282 1213 83913 77052 80567 1956 13569 7694 3696 5974 2369 150661 14376 27438 261259 170139 60749 23223 450731 80868 106886 461853 525167 45779 87091 30330 220676 99196 665285 93214 154518 83429 528962 109989 477607 138114 1003926 81516 125232 907229 612634 90994 1261060 81842 169401 1021940 64769 428597 83974 859989 1114346 464486 1970601 51452 73134 431627 661144 404695 872231 25634 51100 84786 30183 104038 44828 99029 73251 434348 57557 52244 251808 218762 364028 86275 57541 569915 1000954 24193 65797 197400 54647 71405 85650 97851 102798 67270 82522 58604 649877 685843 711243 41490 111727 16617 429456 112706 55787 974276 CITRAMALIC ACID 19261 1421297 114150 1748056 1499970 1025020 33248 8805 37865 41173 35961 16104 1487500 1628858 1449197 1553786 1168463 1748692 1372443 1279190 1405439 1752938 1011252 1394180 1399933 2062525 867348 2526373 1254832 903295 2562485 1626213 1653135 1247319 1861913 1330189 838344 1227055 1388807 1157182 1039077 906336 1347584 783670 958803 975287 751758 1281731 927499 1494958 718344 938704 957374 780146 1378460 814459 705675 925723 1149462 1021006 2081049 1380243 1616309 1721978 1977300 1804537 1932526 4050529 2723821 1846435 1623682 1849237 1915051 1953825 1981645 1389870 1670788 1583608 2230261 1524074 2687335 1622512 1632611 1307851 1834721 1691123 1436267 1250913 2185367 946757 1121829 1000733 739591 2167576 1418890 1547840 1373880 1535372 1269631 CORTISOL 4291 62090 62587 68997 76442 21449 46693 74786 44696 84410 106612 58318 37465 7776 49623 41282 31649 33758 57343 34866 57618 54201 127600 62919 58528 59554 33785 34165 32119 32536 57520 28234 46314 50556 54564 90224 25484 24873 46532 24953 26234 50587 48955 71120 103963 32763 20429 45571 30081 33708 38388 42519 33694 35191 43690 29782 30934 41336 38277 35963 65841 42865 33141 49227 67479 32782 33296 45525 36674 56117 26486 21820 36794 46179 56376 109169 22293 33469 49013 52707 70447 68910 109862 53692 32346 39712 50538 25334 39665 39843 58467 27238 33358 79451 34456 61477 38346 76439 55733 CORTISONE 10896 219250 310678 249840 169769 126350 287686 252219 203758 193807 273093 141576 149449 166506 239847 148422 204528 174848 173474 150863 245670 230739 360366 237622 251822 223363 118348 158763 155669 128622 337690 133356 171142 244819 267537 317117 145332 118492 193673 178335 121115 185735 233390 170940 241020 131142 77745 123997 151769 189818 142346 172689 162586 156262 173623 119316 190035 202199 156666 178286 251127 156920 191534 249083 221791 258692 167451 234724 177184 301146 178593 178911 111148 250921 265320 272533 177879 196486 195872 238772 302920 252348 333556 200882 211481 181576 229644 114490 245848 185996 231539 188852 199891 206421 184042 229436 242918 253712 294864 DEHYDROASCORBIC ACID 6347 117355 850620 99765 111420 5786 10702 6936 1980 6735 4233 121067 114972 60167 62457 230163 74998 87583 1623372 47825 20692 1431128 57281 78928 98505 59574 87494 46905 22881 138034 61596 58227 93944 77383 83312 99800 63890 43729 80900 93597 58776 28852 94080 100173 104835 140737 23334 90763 78312 87618 95194 83564 75860 47180 76539 147007 83422 932473 104452 101635 94731 47710 552577 56339 79829 95462 11973 34770 75142 86397 69493 89688 121972 56654 99613 96794 82115 44193 91347 95137 38142 100286 70459 54255 86245 89661 90871 94003 94116 80489 101235 54277 146828 63780 90602 44962 50320 80556 DEHYDROEPIANDROSTERONE SULFATE 222220 5904969 15239463 8621501 9283058 1108194 11014695 7159506 2430783 13837425 13075251 9151966 2290278 6101371 21126764 1272914 4461799 6615113 4499972 5741986 13989951 3083754 6534968 9032084 8302197 11798482 2563668 1527445 10053573 3621596 6472771 1949389 1398867 6906012 3621902 1386735 8593921 3335708 5957572 3825149 1131574 949233 19909649 3086858 1953314 20307633 5374121 3564926 7236355 6090931 6400756 2991312 6755035 5749738 2126674 2840101 9751920 8897078 4699854 9940137 12899334 5857694 8950609 10017559 4851087 11135140 6478791 11212634 3767434 7820924 21371217 13110794 1945934 11022586 21627118 11413908 4372196 6964413 1183798 3897064 3736826 11008834 13657093 10738781 11965271 7240452 5257995 3751819 9379661 7023115 12692467 7445608 4001367 12785586 5805466 16671342 14495319 14259641 10356111 DEOXYCHOLIC ACID 1206772 483715 341542 512402 324975 214262 159035 139014 235689 879646 2534299 612356 1446448 154481 33023 762595 1216840 62454 538241 322682 85196 71942 1424286 276696 253157 411036 37359 100524 360226 528674 1279444 171661 778932 484904 320785 361856 439385 207699 316133 728819 363301 59577 649841 148705 279920 958171 305244 367022 565353 733234 459803 294818 405699 138498 311388 541387 229338 26638 104718 1479460 1193539 150395 429884 178663 602962 852163 523004 1506662 330847 623522 200587 705326 343685 256298 1088698 160897 266929 290180 189836 128978 599661 287678 667251 270529 117784 246669 232337 806255 222516 238676 180864 277833 382362 153935 42762 DG(34:3) 378496 404829 548537 1071302 278814 194917 465456 342612 302345 466013 895451 322918 260308 411504 436002 418602 386146 302599 584057 495735 417904 544538 510924 272667 321116 658158 179799 241768 424691 301842 567176 483673 495216 334647 521650 691264 200939 288155 309907 573240 265163 358369 348168 401284 239119 410612 233968 255793 306632 503069 650336 288593 551454 492300 477369 455671 525181 563675 462799 361427 594265 779125 339316 434723 517511 294222 617831 271967 402060 245830 513847 210594 205286 344569 349348 439953 271219 122753 726422 383310 466107 920924 356853 585752 512391 296059 362536 336203 308924 676294 310120 380373 324287 370803 688020 585646 440240 405378 274860 DG(34:5) 2331 7646 2643 27965 8978 4448 2589 3132 5308 5794 17600 4773 5249 9096 7035 4427 3969 7482 6476 3157 6463 9190 2759 1328 12413 13242 15177 6542 10589 5632 2023 7582 7059 10219 12499 5553 17914 16636 5463 10288 6342 4232 2357 8881 11303 2694 1921 2451 5494 14577 4824 13718 19263 8005 5016 2929 8701 1952 3609 5084 7806 18582 11310 10985 6703 5721 2047 10124 8106 7776 15808 1044 38219 18460 13919 3946 9610 7001 1766 7416 2468 3042 18995 2975 7782 3651 9350 13097 15386 11331 DG(36:6) 8104 18251 28044 111857 70286 6753 9218 63883 21875 21852 63955 17215 42866 7729 34397 55791 8661 18908 32648 61725 15840 82065 77718 7814 12507 62537 84161 93877 13108 8762 13210 27039 14812 26298 109393 49021 35147 23190 18892 24500 18822 15584 23064 9087 59245 39456 9161 61072 28928 22672 16646 57038 150327 10714 11342 33528 93162 23414 21731 72493 24359 26601 37541 34747 21380 16281 82639 25837 14796 26367 58684 33940 11432 85334 21743 29844 100520 8662 149147 48555 44755 136610 17186 45026 19721 17334 15102 16424 6010 33485 8504 15252 17665 19319 46209 44648 25154 8953 10587 DG(40:8) 85190 96138 285393 260048 72957 86144 137042 295467 56211 140914 220989 130710 90719 148730 307976 111098 41724 213697 211156 207812 76455 524907 265227 95339 129283 163983 193021 60681 202727 180097 281677 237055 160046 171777 112038 176087 69957 152282 160567 155428 93246 63559 123856 137875 43762 114133 35350 62676 101074 249080 182718 103930 248964 152255 159358 107300 72605 144918 141673 90477 253345 307527 282101 75404 156242 194095 246549 82728 89834 54103 119252 60511 30476 195865 300563 188298 67672 44777 363652 160037 285076 367040 84814 163908 58289 81552 102170 48420 69392 288179 128901 60916 53203 138681 411386 202880 178826 70241 105023 DICARBOXYLIC ACIDS (C10H18O4) 146132 124175 68532 79630 67779 76135 73057 101034 98601 83093 83523 77586 95116 71593 82738 119926 130872 75874 78881 93275 78949 82989 95350 76912 87311 78628 84367 81532 85720 65296 106719 71978 93693 85287 81981 89333 70884 77403 88082 70584 68174 888787 70466 1030909 75858 77198 88262 260519 149130 71559 75689 73661 77291 84080 73654 68138 88697 72510 1608894 70664 84641 86405 75815 81954 81311 81334 90974 155251 116122 74674 76783 83111 1418554 1633501 1070669 1399954 78572 86361 DICARBOXYLIC ACIDS (C11H20O4) 79709 73562 113139 88987 84177 75541 85524 76003 71191 83047 88517 97771 89598 76425 89728 85122 80228 99364 82565 76782 89181 96333 92356 78191 87124 84946 84553 89622 84496 85431 83634 74055 102142 80360 79630 93733 87675 88241 93912 92482 95977 89270 89259 83624 90169 89760 79394 91656 85181 81301 94005 79703 84380 91010 76612 81520 95952 93220 72752 84970 80479 85154 85878 99970 92934 92497 86278 93632 87152 87198 88128 90201 85131 85962 95592 80132 93219 73293 90614 88134 94063 87035 81370 89814 89790 96242 86676 86205 95398 96579 85272 75466 83491 78250 88833 80875 83517 87685 86329 DICARBOXYLIC ACIDS (C12H20O4) 12019 683883 86165 4638 9489 3181 12812 8689 9936 34107 6273 11041 156632 5564 66706 31899 15559 4298 8344 14304 54945 41604 39125 1063233 446093 5905 34998 19046 58752 13421 118004 17243 15476 504808 3282 51864 461209 5054 7054 49159 106583 250133 28076 2151 12885 424170 400058 663661 5104 521326 302255 39202 460662 503333 833505 639856 29998 11115 55595 7909 50402 332162 89304 38227 20753 16405 169248 2933 786194 53794 6659 168166 2033 18631 13393 7382 220494 3936 8545 114693 58035 4995 8626 27818 502969 6145 10001 106853 13757 DICARBOXYLIC ACIDS (C12H22O4) 110870 54369 98471 54412 79234 60755 72805 62892 78616 77734 80348 82849 88911 83947 87854 71847 61760 90102 71028 63039 58619 95252 101842 66411 67324 59376 56144 56419 119318 73804 58131 84165 71852 64122 52710 67720 57182 57480 90560 82948 57775 61874 63610 59408 63007 84467 52851 76986 69459 65655 61420 59034 68670 77112 56551 51881 63067 55871 59459 52563 61158 61286 63588 70617 72019 70813 72817 64236 56597 71086 72975 64563 58894 54894 94205 51767 64540 64198 60224 58920 55678 69095 56749 60243 60192 74392 62956 87425 70099 74626 58907 66657 78386 58035 65439 87160 68024 69624 55482 DICARBOXYLIC ACIDS (C13H24O4) 73685 73174 95404 92854 74748 74381 75601 76828 66692 76630 115171 87015 79263 83574 89927 83793 82748 88436 70377 61278 71716 78463 76850 62820 78426 71591 66154 74015 84517 72671 78883 71500 73742 93532 65910 73342 75822 67689 71992 75572 83294 72557 76839 55738 82631 78181 69533 80716 72295 85268 75126 72709 73234 87479 70130 75508 80285 71745 75361 71903 75371 74229 74201 76194 79275 70509 77020 76769 79717 70967 69824 64636 75579 67155 61278 77241 63974 66941 70294 68868 76995 72559 70028 69429 67683 74911 78714 70051 61478 74471 71918 63514 69619 72011 67954 67589 77875 DICARBOXYLIC ACIDS (C14H26O4) 16224 46102 53008 126709 36002 31045 318760 21934 13079 87173 119459 7491 24328 294135 69811 84547 19278 89645 50897 63914 33720 314923 47127 44380 9729 18756 38558 14849 153190 13995 45958 40127 30377 132670 40432 53535 111020 56797 30607 27462 143154 21217 11572 348422 19982 15164 50883 24517 60731 54765 54374 62134 24645 17680 10282 90596 18302 264645 68100 88733 94596 22692 214891 183830 107106 49072 91269 66484 14532 15309 90955 14730 48935 23613 10792 28057 6399 20349 365054 21365 10717 39342 12865 176415 47282 26386 8655 15419 13208 118002 18109 38755 35335 27154 21140 86214 DICARBOXYLIC ACIDS (C16H30O4) 280088 73324 182518 64237 123361 108788 112811 59044 78856 106918 80841 80084 93782 116147 134190 77682 70865 120895 90533 124792 67467 174246 126939 127904 114987 55887 61020 63515 89907 136014 142316 78255 85408 88338 92037 127691 67899 73889 108656 67101 56659 75649 131529 84073 188840 160310 49144 97207 93117 68829 76280 86441 150189 112194 64474 51383 68731 73478 62822 79810 125654 88920 172349 162210 116669 86979 104042 104618 61355 100383 79963 123926 129276 90367 80682 112861 70802 69314 81634 68280 80137 114922 127001 73858 69789 84147 104961 109791 106058 78649 75447 95318 138456 66727 65897 211367 69195 87228 57933 DICARBOXYLIC ACIDS (C18H32O4) 1056952 664618 1047229 388433 861362 748084 568056 646942 285419 761052 732841 434044 638679 405575 736903 648253 486595 862176 680718 578838 475797 1348009 624814 844460 635120 386995 381353 320819 686524 1202045 1097854 398700 768849 794132 438739 633093 618930 544458 852873 508954 196193 468659 1108974 597665 1122739 1798645 311486 859657 988826 545163 371061 671926 782638 908626 389573 408039 508767 322369 272568 618252 848256 514446 2052557 1124725 461003 757309 415657 573402 276838 519307 319775 694130 793191 661786 559900 576830 338833 445697 516365 584163 497893 449011 833848 465611 234572 589630 655750 1193142 483559 237125 285208 405221 767332 307305 331817 1129977 409735 282922 311966 DICARBOXYLIC ACIDS (C18H34O4) 15561 93845 358951 46155 151799 62825 85832 40929 155933 81580 90877 58771 41856 21152 38768 54306 55188 43971 72547 33502 63398 19675 87340 20440 20840 49024 52195 27422 51827 55034 89190 18532 38125 53822 24390 51724 38582 22398 38041 14711 54783 184684 9617 46432 63389 32875 114425 37559 32287 11710 82923 20159 75804 42511 65384 88410 19455 14128 94434 66318 37877 58587 55084 136605 93637 64023 7152 58647 49688 20878 56058 109513 24236 78341 23328 12108 49616 33413 82387 35466 32373 133662 38391 10594 43610 55387 70663 26449 48714 29518 26922 21763 27183 99446 37997 34710 51737 DICARBOXYLIC ACIDS (C20H38O4) 58985 4895 3675 35953 42376 42398 33519 38433 30741 34992 32111 36502 35881 31464 37968 43199 32813 33378 29946 45619 34081 48983 37168 38046 37922 39680 37324 41985 36389 34508 37825 73669 43971 43104 38066 48360 38287 41019 41933 38783 37583 41182 41063 42722 41594 39996 38470 37911 38525 45305 58171 38844 40364 43636 38027 44424 35875 46882 35821 24233 28385 40893 36782 40043 50647 40189 39940 46668 34458 39584 44801 41834 43811 33233 39683 36745 40747 42151 36982 45261 51861 50601 35864 43554 46442 30745 35566 53904 57720 59830 44179 38571 30427 43412 49809 34382 57976 34509 DICARBOXYLIC ACIDS (C21H40O4) 113688 17092 20328 112940 16650 21063 18309 26822 16901 21795 47400 23455 26207 21966 123759 20214 30707 22609 20005 77548 24482 18177 108207 24693 33596 28459 51928 22771 20675 20228 24261 23238 100930 26211 25226 24110 22181 31173 22176 23590 25565 32263 20945 22762 21022 21918 27417 26427 33134 26834 103494 42538 22459 39155 20495 31713 24202 22454 20794 20056 17193 23081 22216 20220 16888 21015 19944 23877 22597 24886 22619 17724 22307 145848 21757 32378 22660 16698 26952 25514 19901 103353 120795 16915 20310 22473 19256 23525 145166 138071 20943 22528 21573 21054 69806 109971 19709 19445 18675 DICARBOXYLIC ACIDS (C24H46O4) 20161 36061 53423 42320 26957 20118 32299 47012 53744 48768 53026 48038 51232 29674 27153 30905 31572 38404 44114 25074 42732 21282 61535 29924 31039 57832 25168 22843 30563 21057 31230 39623 37302 68693 32777 23693 31305 47895 76974 20464 28376 27054 39661 13712 13268 23643 25068 39616 28855 73177 25218 38337 31202 38280 22318 32943 24590 21007 29803 23142 24889 47251 43818 26437 40959 35322 36219 26531 24566 40870 33367 27635 37109 18186 40664 28245 19420 74698 27866 41543 30299 33026 54580 48347 24080 45376 35478 49948 27391 30623 12902 20507 23372 29447 39804 28836 30920 25917 20086 DICARBOXYLIC ACIDS (C5H8O4) 5203 83993 11965 59373 54257 51685 6212 10322 6472 8128 14027 53614 41770 58931 51960 50213 56353 105655 56918 62400 32788 20063 92600 17125 75540 60330 20224 66486 107401 85465 30294 32884 78130 34189 52137 28644 34439 42025 36697 50646 34754 30129 35889 39158 22002 45569 38081 31838 21697 44628 23613 32174 39772 73312 67726 53161 39358 115880 23204 69223 77313 42431 88051 94659 67123 67498 76920 48232 35369 51365 54435 69621 65471 78439 80127 2903 65121 51418 46582 44278 60596 44234 52746 69524 24220 60394 61959 51085 45846 DICARBOXYLIC ACIDS (C6H10O4) 101011 129627 144302 73080 113902 151164 109902 151464 137628 170407 131803 81702 171791 122917 486146 109535 96137 167524 61245 42689 109294 113374 186118 139074 222192 158781 183680 112353 45531 137415 143222 114644 58490 69336 167031 86333 82849 173148 41096 157506 124303 131426 82004 78245 88071 119879 164006 65497 111248 96871 64044 79489 173604 144213 133203 108766 137077 136861 121970 69932 73940 169401 152234 112168 187357 195677 128964 116401 124251 108027 164312 106667 171676 202814 120208 158319 151183 143514 125078 148690 155223 119426 117045 188360 152997 150949 165531 113900 145398 222366 156242 DICARBOXYLIC ACIDS (C8H12O4) 13850 20806 23713 19556 11783 34746 35654 13089 22201 40239 38191 16098 23645 35684 13064 25651 18585 21402 25502 37328 25099 27812 26737 41808 26928 20791 17893 9706 21995 10158 35143 38291 14432 28412 43255 31413 13859 37684 22781 12887 39220 15759 20482 35904 28739 30843 26221 35734 30826 29259 34359 28440 23742 30180 28531 30543 47876 35927 35314 19655 37490 40300 25880 36402 13685 12924 18539 24062 24466 11336 32045 12139 18702 16157 42619 27121 26349 31259 45653 29632 24883 17891 21500 24220 19413 25331 27939 40279 47822 21673 26211 49668 32158 23684 35477 31393 23233 29923 20911 DICARBOXYLIC ACIDS (C8H14O4) 2505 7198 3868 5401 20536 1591 2301 5668 9500 1554 3206 2083 2878 2845 DICARBOXYLIC ACIDS (C9H16O4) 880679 563023 806968 529883 525869 565865 539231 512771 510805 545893 532490 632776 641550 518531 567918 507029 517241 605144 537670 530979 588366 921077 666681 550410 556468 525414 524581 573500 578124 538134 542549 538510 615209 645638 521130 584912 566978 503136 616404 563559 538612 602254 534366 545119 550001 859890 509196 619445 543600 591697 635672 438217 531832 621296 528000 549728 535948 574779 519942 584723 525600 633101 638738 2351702 1397925 584790 552335 582146 565568 574096 528147 550658 525668 507842 584517 548351 556501 491947 608588 504064 595140 683986 544895 581037 672683 616346 609836 544118 1180944 944434 602621 598265 591781 510754 566746 547955 502398 561764 595436 DOCOSAHEXAENOIC ACID 1565925 740596 1300707 988919 1029603 849144 1331404 1758470 804989 931921 1679323 1250267 587737 772788 1320973 1066192 387558 620648 864116 1228929 630741 1818991 3151836 438749 507416 700268 1748769 275383 536920 766995 666470 1412384 1254453 612508 646164 1015105 373168 432878 590946 690231 892831 432765 809632 829275 655683 676548 387190 569630 478224 972703 1021017 888130 1154658 685799 688956 413021 555649 484953 723863 661142 773817 1410523 697326 842396 1163980 1049480 1377222 472349 623199 695734 837959 574251 730066 1204154 654498 726678 610579 492532 1107004 827705 872455 1641362 827816 728128 625486 1253464 1035443 426676 821244 1310277 1291592 544401 575592 465186 1269721 1725621 732435 1118332 564310 D-RIBOSE 5-PHOSPHATE 400648 21107 453165 27220 8269 10378 231925 127767 95024 90915 209502 449978 20610 21227 84158 47212 23914 14501 27705 10422 23139 51837 3110 12535 71311 6506 29220 91499 47741 9940 19645 28474 39881 31530 9452 61641 66079 38724 27198 28400 59469 66556 36951 42139 35413 27521 42885 18628 48487 64892 24586 14422 35833 1763 20756 23126 23987 18783 11836 20848 24743 38243 20724 2133 5911 24278 6034 21967 19376 21930 14292 26112 22642 12041 26736 39381 14511 32635 33422 43478 12259 47095 42736 54309 32693 29028 34435 4254 65336 20983 13557 22577 21578 28475 EICOSENOIC ACID 451374 170171 227709 115695 262176 246295 214011 136685 189666 73026 102600 148316 99823 88028 164040 173140 96455 118601 93272 360031 109352 345834 420742 81430 83987 112882 272465 41941 87285 191806 873848 655674 209200 84758 73033 185151 131599 48098 133468 97320 68684 165456 173743 208183 99079 174462 39723 115012 113601 132279 369153 112183 124969 123121 155847 48798 135517 136568 154190 223728 166673 145896 196238 334228 259451 168058 158607 165865 127579 118966 159433 200653 238474 250908 121804 363915 79989 178423 303188 179093 291227 305105 326177 126748 146391 332357 108016 130346 233947 336053 324328 160834 112174 136224 314025 464867 186164 362708 138846 ERUCIC ACID 64464 27954 34131 40251 49234 38005 37810 42605 27907 37742 28896 32075 19750 32906 46662 33442 22403 22576 28406 42839 22318 42567 68182 18580 26844 36360 49942 17005 22975 22679 54014 51468 31881 27781 25364 33402 28085 17849 30245 32100 18399 25149 31724 34161 32032 41829 18510 26468 27109 34877 47149 30452 29980 31178 34206 19182 29398 35049 35568 28122 24059 26702 30911 50046 38460 36134 26427 34105 34854 26968 34145 32053 29085 42091 21784 41981 17692 30639 33902 32066 30457 50954 46728 28753 30499 47119 31305 37899 47617 45352 43230 43983 30490 25488 38635 42364 28048 36175 44972 FA(10:0(OH)) 134879 95118 420344 67613 176865 42272 129692 529077 139300 93225 193201 178593 126331 86449 229025 183446 77779 130978 116167 90908 88393 267574 184869 113946 115918 86188 53472 47462 158279 103162 132380 174225 143043 211981 65676 166487 97569 58311 109978 82535 56546 109437 133793 91777 105298 198960 54492 117267 128441 176429 78295 183499 71356 118836 87699 46281 69471 67163 42768 360815 87463 91851 122831 159397 124081 231594 50970 125482 73046 93876 53961 74228 114377 81268 162723 79061 109362 90063 111529 97460 106832 158889 141583 332370 54250 193888 125281 257226 90725 53655 68283 113545 181115 67887 70991 112468 80093 78380 86977 FA(11:1) 155474 65871 25011 13599 15333 99700 23646 13022 48389 14745 23437 47739 35339 39040 25345 26664 20244 28392 24866 59607 37950 63051 64319 30917 30437 12971 75113 11439 62824 206101 89940 307187 35005 34713 8581 27997 81685 44373 37207 9653 12520 24088 25465 122961 18170 113357 17494 35562 69960 23109 60890 13045 24724 97355 42748 15759 10772 34531 38987 11311 40982 15605 76312 77420 43007 20929 20818 26279 37106 7055 8162 24011 83333 20491 16418 68956 11528 21225 19825 50217 58876 23460 33677 19619 16911 45737 30824 17299 25195 46331 116276 26349 28841 23612 19569 31080 35835 12565 34861 FA(12:0(Ke)) 106941 50586 29095 34461 109082 28558 24704 27427 38644 18262 20159 32284 22235 19348 62252 24378 13227 26585 19541 74371 15629 95714 51367 31231 30484 19963 25045 6340 17826 24871 37039 150762 25751 36246 10307 55240 31197 8632 28027 12899 12606 22363 38383 39147 17487 15200 8526 14233 27988 25847 52329 15497 19820 38543 23512 5483 27329 16901 20924 26267 36963 23968 28185 67342 77629 38876 78007 36587 36307 19795 26539 35101 73521 40892 25225 75311 16832 23479 42402 27690 51918 79140 30599 29323 21032 62772 24447 24300 37123 46856 88192 45747 14403 61543 61725 142931 32849 56458 32876 FA(12:0) 66434 36639 32099 21216 65022 25646 38858 21141 49318 24280 19449 27197 46473 35986 48804 47688 31779 42118 29884 62885 31008 50607 162013 26975 21214 19575 31638 22075 77643 34469 24636 106371 51304 33067 22963 98978 35510 16437 85255 24819 22272 44825 39688 48318 76938 33831 14087 166983 22780 29894 29980 31535 25117 36426 20639 14120 34233 24316 14710 24737 57067 29459 28816 48093 104329 34622 57953 22827 28167 31207 97084 44965 81443 29040 42143 38809 18817 135819 27437 42306 28751 82243 88051 29904 57972 64272 28268 41177 44312 96551 35993 21585 51979 16786 37845 124592 31588 97502 34533 FA(14:0(Ke)) 143511 88600 26915 40062 180956 45971 42223 31000 51754 18759 28082 40988 17501 22716 110578 42422 20971 22721 21747 92856 21269 81528 70635 35229 27537 30322 59339 17281 28060 51816 139499 31364 45444 20036 66299 31197 23044 24612 30132 35325 51665 78767 27332 24519 30868 25666 40054 102560 30932 37618 43602 38434 44037 35360 45464 53291 58770 50798 26603 150209 102816 63750 108299 54853 50672 36864 46449 63516 99941 71975 32689 82965 34131 38083 71002 47331 70085 128664 64111 32444 38652 98247 31284 30740 56284 83567 144037 38759 28299 32629 96244 167764 43382 113990 48306 FA(14:0(OH)) 73923 63982 75779 77057 75135 61884 74060 74079 67864 69566 67228 78997 68791 81697 64308 75145 67040 61300 61604 72569 75194 70341 59695 59272 55759 68830 69912 78088 68106 63292 75353 91361 74125 66847 59405 75153 63981 76654 75094 77216 74618 76834 74256 73117 63498 79446 85415 68962 83001 70468 62794 78485 75240 71573 80816 73272 73308 80213 80746 72319 56706 63901 72848 74351 78564 69956 76086 76471 69419 70554 81741 70137 75927 79696 75498 65597 71920 78379 66906 79581 74161 66503 71738 73639 67193 72989 65049 66359 66416 73374 79729 82152 77448 70266 66301 78586 65162 77707 63622 FA(14:0) 398626 156862 174356 217777 404162 223382 248767 142976 237058 147530 117916 164161 148177 133481 292568 316982 177213 178091 161893 402786 148037 241037 778652 124659 137825 131542 182401 121868 123206 158208 142111 596540 474772 136012 179913 542104 187464 105861 240383 142805 151469 286319 248248 313537 378642 197037 92272 294524 145617 165483 319199 216571 172114 143126 155144 84189 205136 254186 123968 199568 147226 240100 147354 345310 480195 184844 269785 186736 154696 183596 247345 231345 381934 250386 134364 234905 113009 292242 215728 239008 215926 572858 568497 174552 378390 283961 188798 213280 347022 488674 397231 132121 195968 104377 271116 789093 198607 673433 272709 FA(14:1(Ke)) 130026 77803 37105 47271 145284 36505 31667 33213 60915 28308 25089 42485 29525 25051 72369 32254 21792 30217 28666 81580 20664 123348 59059 45409 34995 26967 39144 13375 26031 33354 44165 201870 34547 55720 18142 60005 37955 13223 39259 17065 20261 30330 52697 51096 24127 18673 12846 22676 40163 36572 67261 26435 31611 52942 36683 9151 38292 22560 32256 34230 50111 37465 33766 87719 107108 58226 96231 53431 52145 31216 39621 50743 93381 57479 31881 93427 27314 37921 63005 40504 67159 101727 44141 40833 29685 80338 32766 38546 42698 67517 125256 60065 22127 106352 77439 180665 42231 78276 46302 FA(14:1) 40400 20867 12152 22603 57970 27711 54283 18106 39692 14342 16701 10601 18591 8226 27843 61325 19171 18950 15004 65375 19520 23344 100615 11852 11964 19232 28855 21197 10253 23713 14213 67814 74771 9405 23227 73814 14604 13064 24641 25300 22421 51849 36497 63798 89843 29585 11616 28993 17461 8532 39262 38948 24347 20774 14753 6291 61862 50740 11147 33045 22342 21852 16685 50271 41275 18901 42628 19438 25834 25275 24543 32483 46487 22583 13635 32301 7068 25074 33332 26658 23936 96271 168095 12740 77192 32642 18569 20765 30143 46818 83810 10456 26377 15445 33902 120316 36435 97099 87862 FA(14:2) 42840 43683 20355 27717 155322 24243 21582 17049 35090 10754 11621 16549 13170 10865 31324 19518 9438 16747 9974 38666 7034 65956 41502 13338 11068 16200 42062 8440 9661 77096 21703 83914 22890 12687 9036 37352 18674 4848 18202 9843 12849 17500 29531 19419 20727 9128 5838 13930 10217 22458 46482 14392 15404 20289 18224 3084 30943 23114 21511 23965 23516 15793 18470 60959 73148 41378 61832 22938 25401 29214 22211 35771 69382 32030 22622 67448 12169 25398 32221 23185 34914 45233 31612 21526 25632 48640 12466 25000 23547 41675 85428 20693 13860 12903 49851 154293 33840 56621 43992 FA(15:0(OH)) 23135 22676 21054 27450 25319 21560 30702 22828 26876 22675 20307 22669 29220 24521 23798 19642 17900 23519 19371 25827 19361 20736 17411 25243 13368 21252 23978 22271 23599 21243 24266 23904 21468 21279 20584 20936 20572 21316 21089 19045 27385 22696 25014 28590 20514 24537 19598 21189 20353 26271 20643 20647 25122 23216 21735 21568 18689 19865 21185 25645 17827 22185 22974 20784 27697 23371 24423 20215 18890 22635 19523 19262 19947 20896 20921 21267 26103 21647 17457 32161 20918 27504 20401 19643 27393 21827 24751 20391 21362 22748 19465 18318 19914 20197 25477 24424 20080 26083 34758 FA(15:0) 80004 33299 49309 48288 57248 49460 62673 34666 54926 37300 33461 36263 45454 39926 53282 59762 44231 44278 40034 61679 42766 58918 80517 43081 44883 35091 37587 41947 32239 38710 48384 78292 78012 41686 52076 79175 47854 42712 53261 47179 48528 62188 59577 64182 54591 55973 43746 53894 39699 52736 62003 53969 45712 38969 44033 44049 48121 54763 28625 42253 40035 58569 51210 52944 73739 46873 38770 52782 42991 46161 49807 44391 49873 47050 36165 38381 40676 51143 43192 49254 50724 78160 61556 37135 62206 67292 45959 54265 59251 67693 59944 38317 47646 37711 52144 88896 37383 89922 105726 FA(16:0(Ke)) 93946 96481 84264 93230 85711 86336 83087 101304 89771 90148 79935 80710 82269 87247 84152 78134 79485 83209 85755 100036 83149 88618 20461 82338 100995 105542 83476 84174 89144 80549 91586 100150 92397 94032 88578 85556 84773 88887 85620 87431 82707 86930 97146 99288 91901 90394 96135 96032 105390 94925 84811 89051 89817 67410 92294 70764 88768 81992 89642 97742 68280 95834 86016 89705 108492 87083 84039 84524 87116 88587 84590 98419 92290 82801 88354 98626 92194 81501 99973 85474 92068 106325 91050 82988 96005 85375 84287 81374 98127 78415 96059 97843 87476 78575 107066 87968 84992 92854 FA(16:0) 26070 6538 10197 17416 70814 13797 6378 47553 8963 9278 25586 11165 6279 9144 20549 55331 17801 9328 15943 69586 5867 7404 33582 4149 16635 14204 68533 55070 8774 7885 17684 13516 11069 9514 5286 11344 51537 12597 12534 23407 10777 9131 11055 11942 67989 59631 3948 68103 13091 7512 9551 55500 66959 4886 11077 14331 68739 8850 4505 76816 21197 6460 19277 65865 12853 6542 28146 18743 10980 14575 64391 66658 23721 67273 2667 10809 67379 2720 17200 14510 17913 72635 18417 7459 11054 8746 10677 19614 14386 12003 6819 19414 24944 32839 11851 14707 22824 5292 12952 FA(16:1) 6003 8175 6628 14151 7105 4615 9923 6586 FA(16:2) 29793 36410 17012 27050 70591 22420 23461 17253 30145 9449 12930 10519 17522 13939 19550 17024 9996 21950 13976 47333 6874 25192 52414 12375 12048 8952 36210 8524 9863 23701 17988 47618 24227 11735 9422 29631 17830 6655 19141 13851 13461 22279 21022 25768 19619 10804 11273 15618 12334 15433 29325 19026 23069 13571 14582 7618 24076 8989 15922 21945 14904 22422 16977 32793 28096 19971 44148 15677 17923 17684 19274 18867 41900 25215 18393 35455 15655 17083 29112 17189 13434 38114 52494 20876 25210 26141 11022 19174 14755 41626 47490 15863 12237 10962 34284 118947 20292 44271 24060 FA(16:3) 35299 37933 12960 22725 78296 38489 22753 8250 30779 12910 13267 16378 10578 8775 35410 17112 11620 19347 15089 63428 8775 40226 56490 14758 13240 18712 24440 15847 12835 32174 21690 57001 28727 12667 9932 33527 7739 8834 15665 16782 19215 24254 28308 46711 40702 13133 11464 14350 13103 15792 38381 11934 23914 17898 19320 8309 36438 19885 24208 26177 19739 19413 16468 49038 35701 29128 70625 22576 25825 30233 28321 34218 44933 42614 16318 37825 16253 29322 54449 25874 50010 37972 79178 24263 31248 24780 12702 15131 23663 63912 92122 21059 20304 13880 59746 110149 32924 58132 27240 FA(17:0) 4758 5994 7918 9288 9520 7655 4648 5075 8962 8044 63858 11452 69941 63967 9226 10365 10013 78592 8389 14300 10413 99445 7656 63792 74905 8272 8830 62639 10319 70666 4165 6835 8787 70106 5364 8073 10764 7516 5161 11342 8943 5329 7526 5745 4471 10182 9137 7350 11064 13100 13989 6734 81561 6778 8583 63081 10405 105635 8342 9159 4127 10404 5023 6813 6540 4864 5443 7181 7097 10553 75568 3879 11911 10865 8170 13238 67461 5432 11225 8464 5555 19547 15309 10795 5471 19411 9667 6128 5044 9193 8947 70821 5775 8364 10347 13557 10605 13651 11091 FA(17:1) 258131 71110 89769 99171 161016 174859 198447 76210 117112 54856 63997 79715 72233 64685 114101 195390 68819 81984 55402 225478 68151 144002 311272 59934 83140 60608 95052 58305 51981 82722 93136 303350 202044 63258 70767 175392 66523 54229 88886 82176 62115 119547 134490 178143 108111 88811 48772 70144 66931 96135 197174 132175 97089 72501 92165 48283 110774 124847 69079 109158 87159 103186 98085 186222 179140 87218 148236 136488 91248 79624 105000 126690 131932 129561 64429 127207 51051 102163 130587 99149 159716 244302 235169 76005 175186 126818 72392 105760 145843 195778 277318 70189 106235 63749 162467 270804 91254 244962 257916 FA(18:0(OH)) #2 189431 51349 161057 91971 56523 86169 163149 88768 116656 87996 91958 125581 56006 56884 80393 70282 42303 51812 56301 68583 44033 102093 53954 35772 49533 47236 43397 30180 42613 30421 52979 173244 93259 41294 54554 59921 33805 32210 61068 51201 37586 40076 66031 48780 30176 83707 32399 32857 45893 62241 82817 48726 71264 48912 62433 41094 42911 55618 51992 41948 46780 87360 62264 82669 117394 75148 73626 60511 50521 59650 55059 47060 57729 72111 51415 61349 37935 46458 62240 42395 82238 171825 77994 51940 58390 114798 51039 50838 111258 114043 96715 57092 45557 50306 108399 126996 47849 111853 52065 FA(18:0(OH)) 177332 69516 110595 66179 214957 82850 124796 129787 188135 112095 108600 99653 155593 153498 161788 183232 107145 136823 137652 193517 118297 185921 157484 83162 68223 58210 180947 56966 117641 67453 68769 143065 159922 89398 52945 184612 176184 60051 160419 55221 57764 91090 186936 94116 157364 169399 175414 96539 73974 94044 157385 186100 84407 68786 170268 162805 110199 66550 62592 234814 64956 56624 147549 101088 178350 169870 92774 183088 88634 211265 60944 201586 309640 109091 129937 91621 81904 208886 82371 214582 89529 251461 308665 150603 76234 172884 159690 206251 191504 168278 84449 74626 178140 58552 147529 298591 98360 240743 60740 FA(18:1(Ke)) #2 18839 17608 13532 26084 11740 6927 6758 17907 5527 7539 8481 6735 6275 16841 4462 4730 8352 29183 5896 28175 22517 10751 10700 7968 10267 5093 6209 9429 13335 30170 8974 9802 4192 14247 8249 6153 14948 4442 7263 9117 15313 17559 9758 8040 5407 6141 9837 8139 19691 6370 10408 13453 11192 2989 12168 8526 8962 12332 10279 8576 21434 23203 13570 25520 13177 10461 13531 11184 13673 26316 17473 8793 23492 8319 12727 14112 14285 18532 23143 16135 7382 10152 17366 9503 9282 10382 19315 29184 9856 4945 11770 20968 41946 10920 21919 8527 FA(18:1(Ke)) 80070 43806 380602 36248 77468 49024 76702 162656 214409 68589 59359 67678 43583 23778 95881 75505 30087 43490 73040 79939 22041 141824 192294 35888 37192 20226 25431 12157 23108 34257 35352 93773 72263 72186 27008 34901 135754 31047 101884 44746 9169 39086 40959 39105 43524 53323 10644 43343 36050 48557 17205 42905 22425 87452 16612 37717 20047 11831 16119 121982 17553 15816 58189 63108 61860 32774 23042 25651 18634 17602 29529 47658 46330 27019 35244 45925 22046 18748 34469 39717 23846 73877 63480 149635 111162 154171 68706 189719 140641 247712 151264 63116 81374 34026 50164 122175 27109 54000 44945 FA(18:1) 16470 9460 11693 9824 8900 9233 9341 6757 8020 4845 6184 7540 5596 8764 6873 5615 4526 7047 7562 7976 5457 9815 15299 4537 4005 9488 7566 2949 3765 7493 8496 19060 8133 4386 4815 7748 4541 6325 8182 4066 2760 3806 9317 8793 2575 9363 3673 3912 7650 7705 11744 4992 7549 14011 8570 5477 7787 10191 7722 7276 8687 6945 8887 13127 13165 8004 8486 8210 7823 8945 6173 9099 8435 7117 6588 11047 3866 6076 9070 6935 8669 12342 7157 5483 8225 8030 8011 3872 11877 27098 19719 8039 9198 12374 21990 9772 25762 9440 7897 FA(18:4) 8766 6788 3970 9881 22035 7456 5376 6180 10664 3740 5569 3805 4991 1471 10417 5578 3674 6921 5024 17621 4353 10581 23296 4415 2850 9470 82959 5665 3919 3542 2409 21872 13876 3592 5299 7123 2540 3584 4728 3635 6995 10380 11260 8651 13175 2596 1996 4468 4664 5464 11958 6657 9991 5852 3024 3111 11086 6713 6761 6707 4807 6416 5424 6709 11282 10137 16877 4840 6983 9598 5899 10083 18344 8405 2940 15973 6567 6069 19701 7718 10175 15257 29161 7018 12939 13318 4837 7736 6659 19255 19727 4198 3509 4618 13790 38993 11623 18131 4511 FA(19:0) 33076 14290 19312 19046 20009 18129 18375 13769 18250 10999 13542 16867 15227 22745 18022 31313 12880 17134 13039 18231 23131 26752 17382 11287 23010 22385 16963 18509 12482 13604 24506 25619 22771 16563 15755 19169 15297 11965 29481 10613 12851 14713 19987 16625 23260 22783 21249 11950 15531 16244 20733 23679 13832 16877 13412 12401 10044 17913 19423 16709 11880 16707 15126 20311 22524 17262 17255 22432 15363 15652 17017 14875 17656 19514 18319 19406 8990 18936 17002 16124 18796 28271 20751 13259 18750 28502 20471 18570 21306 20547 22184 16738 16660 15066 19343 21080 14548 26171 17836 FA(19:1) 176403 55218 41488 57104 97209 80792 54730 28825 58612 25664 25394 45855 38385 36116 71440 123522 35402 45305 29191 119579 40038 105953 128962 33089 32494 31681 63143 19476 25608 48461 63995 163648 116238 32922 34946 90967 32897 21731 56280 38870 32974 56017 66514 80770 44888 77397 20755 38826 39166 47101 121008 82713 60719 40449 53941 18342 49813 64139 44631 60997 46134 54864 52857 98574 82450 51961 72262 57850 46776 43310 61281 64945 74661 83776 37168 81803 27812 65220 72106 51593 77675 128657 107109 38475 68879 91189 32867 65043 86870 121614 134818 45113 49634 33513 80796 167312 43807 116552 57850 FA(20:0) 73264 32265 39825 44205 44027 15881 29313 27129 35816 25007 33954 37837 38986 20278 44140 78092 42600 27925 45236 36671 41248 56802 99614 22558 24551 32062 39884 9659 18160 15021 106615 69614 44484 42709 57390 38007 34964 11828 44172 21680 63066 24389 86488 30805 23438 99278 15934 28213 27216 20164 40695 66402 45855 25992 29588 13150 32545 41710 18149 23368 39648 61257 48679 40238 83707 57466 28578 62977 28116 27301 24980 28278 32193 28249 21872 22023 70204 31948 36474 36495 117167 55362 23376 35692 154886 41769 62162 64542 28922 43493 31363 43552 51971 17162 100065 19211 FA(20:2) 720063 283226 290420 292026 394080 323206 300738 167634 251588 129782 214948 199410 136938 146665 306360 168858 148867 168568 166287 444530 139861 388674 479085 99487 129222 188219 277342 62804 128508 191805 223116 598693 329996 110748 111091 278087 111871 66741 238210 128721 105385 179587 230022 289682 161962 194607 65350 98464 129925 173315 496890 138082 270448 230821 262171 60743 177712 214812 206734 204918 195462 254108 185355 380440 363710 240030 315008 197393 225068 192465 276174 240161 322329 441499 144621 389897 99107 195308 294238 193180 332912 427940 296224 238991 232705 390805 165184 145649 343583 531298 443417 225604 154726 186310 396123 649545 186970 436370 237718 FA(20:3) 1648874 230173 597050 628864 638476 393426 646381 706575 501796 530122 833276 662598 245407 247660 446814 320436 333139 251172 291097 722687 303355 587868 856338 160040 200174 252208 274358 106056 224289 227131 295156 1965760 757070 213697 265284 581423 129406 124241 257040 246785 159900 280879 322988 464037 220534 319731 157247 157933 285135 299371 816697 260884 239955 235964 332718 137443 292283 414669 317219 240119 361498 412554 192502 524476 692299 311803 394048 278921 241530 254545 424783 335246 382568 682125 214798 409288 201534 219874 380955 253809 606083 1246273 664646 407711 979720 734321 407131 271599 538951 1400382 917627 258896 191056 194828 688699 1467471 224927 950050 317243 FA(20:4) 10500 12682 6525 2063850 2440270 10410 3870151 6547 13510 12392 3179069 2515275 1388381 5451 1872617 18820 1133840 10686 1146388 11535 1325015 3693 8729 5765 26074 1363195 1606385 9560 17671 7255 1429386 1253692 1249083 8580 18725 779632 9485 9273 15512 1094614 981397 1909590 11045 12191 14110 7390 934858 1056432 1497540 1449953 16158 17272 5813 6802 10002 4426 910386 1252109 10222 1548914 1680874 9068 2019519 6102 1255627 2467681 5076 12272 17753 6464 5731 10734 2366859 14272 16592 3807 6745 1622842 14874 1852572 7242 6627 2429225 1823755 12831 13120 1385877 17848 3904626 2808042 8016 1347504 12427 2682137 3916032 1020223 1459084 FA(20:5) 111479 55030 170119 144033 162825 71396 104678 184200 73582 164163 260282 117278 79744 106720 188729 132747 64159 105727 112829 149631 83501 174609 266444 41694 52954 98849 472662 39757 47362 109937 65292 229933 200654 71473 82401 81288 36372 85523 61091 149552 114972 57540 93898 116234 67283 100548 66991 61565 56496 115523 109075 100130 148008 47415 59696 65421 81278 59453 113437 62192 69068 115853 90496 72993 165067 87352 161934 50023 66961 90753 67054 60182 104732 179671 95296 95490 120866 45306 133714 77156 110713 194959 141743 156417 190840 141094 113789 71475 98056 157082 134981 52656 54682 53657 154036 214769 72290 174530 63505 FA(21:3) 6483 13895 26887 15896 10282 21762 13189 8671 18274 21542 25238 36533 22584 19244 17538 28421 31491 39848 132934 53913 29332 16306 18223 37467 25111 41376 59126 25126 32816 43863 16363 20186 40875 19358 39686 3528 30829 28990 33024 33023 15339 3887 71491 22240 21129 25009 31139 26578 37469 29196 50844 30029 20090 28288 17854 27343 37141 23091 27389 23822 86411 21517 27084 26636 20156 18970 42345 52329 22184 20877 17972 26568 31409 21246 40543 34648 7806 20148 17121 17802 55887 15976 48851 23217 27256 23528 20943 16512 12067 67987 21400 9597 18375 75542 28058 31012 27745 34775 12096 FA(22:0) 2757 4142 3056 2092 6512 2438 FA(22:2) 39369 19706 19943 19452 22667 20795 25235 8829 17324 10001 13565 12952 9087 11969 24804 15718 10965 10606 18266 27399 11657 27352 39946 9839 10429 17095 20928 5153 10071 10572 18100 30249 17565 10324 11280 18487 9301 6791 18540 11982 7759 12895 19073 16085 12981 17962 5370 8934 10532 13827 28986 10745 19457 15450 14395 5621 13310 17396 14944 15891 13049 15722 13615 24602 25195 18404 20506 19448 15706 14193 18406 19151 19301 25917 11861 26927 7756 15233 20056 14855 19477 33646 27339 14975 19713 25927 18230 16260 30304 34487 26110 19026 15891 14580 26775 41660 16408 27400 24538 FA(22:4) 558159 190304 226571 330451 311119 242665 322127 149189 177451 199719 251554 201346 129414 109531 261274 129430 135137 162449 127617 309145 120647 259249 407932 64879 80552 197009 195288 62983 121432 185670 177115 549474 247064 132793 121388 227924 66510 79051 162272 129838 117231 120890 210614 315318 158183 171643 71453 91975 102640 172078 311626 94739 238635 140188 174213 69825 145334 186605 204423 133869 196001 206894 171760 249215 280179 185617 311658 174081 176834 175425 225097 217504 211897 394283 124274 189858 128083 169214 248252 181405 321130 321174 234897 240007 226828 247364 197889 130638 246163 506765 482426 193393 129721 138243 364888 539057 136538 340358 192760 FA(22:5) 1087260 200595 275940 387161 460967 194095 621887 153223 236228 302781 329117 329789 132215 80081 338199 157384 108615 158056 105101 384038 84459 365124 603164 41755 49281 130347 124429 47086 114914 88917 140202 1081481 324238 167976 117035 223393 49960 73357 88802 130186 96148 118833 219547 249416 203631 145492 42186 108121 73311 173320 286007 75019 199272 77876 143472 78394 112613 148509 127932 101669 171251 237847 123444 360699 416020 187908 313265 130909 169443 143105 201333 242612 188443 391851 65344 124144 111316 128649 250450 149945 211799 675814 347453 221904 258140 236173 247090 124027 426992 978450 691091 161291 139507 67642 399551 956397 127708 534347 146975 FA(23:0(OH)) 8255 16011 27445 12499 32906 12093 30369 12614 27762 18131 11844 14387 12525 7201 11192 14381 14724 11011 19045 10982 15449 7075 34926 4020 5851 19343 15097 6524 16090 1990 14611 25892 7059 11255 14199 5125 13967 15266 7894 15635 7469 13022 23376 9047 6543 22139 13579 15798 16801 17252 10485 14121 2037 25847 15851 13316 25274 8766 16886 20783 11230 13266 16466 12146 22846 28712 15066 17386 18488 17888 11008 11770 17443 9298 14419 8136 9548 34360 11777 17371 16486 30129 32117 19945 7845 35310 20636 13022 9891 16047 12226 3709 10112 15212 22573 24990 12044 14729 18462 FA(24:0(Ke)) 27770 16477 18846 14194 12483 30034 21373 10376 7396 8956 12543 10060 10777 16163 14612 12742 10390 9937 10707 12309 11492 18059 17868 8039 10209 12976 10767 5263 11915 7846 16489 23929 12861 8552 13228 11215 13016 7121 10978 13504 10131 8501 12193 7596 21400 7825 5737 12511 18209 15370 10198 14717 10263 16397 8067 12955 11415 13803 11746 11659 15120 16566 20870 17951 12335 13374 14701 13959 11637 11460 17737 12347 21442 8145 15397 18639 8806 17510 24868 15509 11125 11511 22378 12289 13538 25024 13373 17760 16218 8030 14496 20779 16054 11365 17137 11041 FA(24:0(OH)) 20593 23023 16223 22405 17933 18058 19290 18414 17088 17760 19487 16758 24076 21126 21757 23003 21060 20510 22788 20764 16714 22503 25120 15946 14533 22649 18878 15277 22136 15138 18406 23398 20402 17751 19735 18968 20707 16927 16414 16603 21114 16255 20312 17777 19490 19756 21302 17277 21824 26161 22837 22914 19963 17309 23789 21207 22122 16312 18756 20520 18018 22678 22454 22024 23556 23988 19766 22471 21514 18873 22190 21920 17328 22972 18009 23364 19162 19771 20450 16172 18940 22308 17143 15034 22210 20918 21023 21399 23915 21194 18939 22361 20516 16215 19394 21920 17524 18798 19452 FA(24:0) 9391 8672 12441 15308 10709 4754 13295 51841 11280 15267 8991 10269 3794 8603 7204 5302 7899 13025 14273 11625 9276 3915 15239 4081 5149 17287 7690 7759 2558 6916 6734 3498 95144 7855 3727 5809 10739 7716 6856 6300 6360 9021 3425 4352 8729 6476 5612 9509 8589 24258 6561 3390 11430 8719 6989 12872 6049 9834 13106 9449 10751 9381 12086 13646 8115 10167 19218 5881 6637 8468 2365 4404 8749 11010 10715 7147 9532 6126 10864 9975 12898 12488 9494 7749 21469 10614 5777 7991 8655 4045 4314 8063 7023 12897 16380 9765 15496 6643 FA(24:2) 45087 25208 34145 28807 30698 32961 31130 11539 23334 14138 24636 15685 21940 20464 32694 22490 22656 21880 31087 35369 26030 37822 54031 16449 22086 27036 21021 9938 18985 18248 26827 37616 26517 20251 23520 30872 18289 12769 31146 20834 12752 22999 29607 23584 21258 34217 10947 16549 20511 20019 33261 23317 35123 28028 33460 12354 25613 29654 26608 25787 25551 24251 23245 34609 40866 31338 31208 29549 27909 25038 26296 30576 29347 40536 23808 38771 13300 25594 36073 26698 34548 50203 35696 27234 35085 48166 30904 37371 55111 40908 31893 38232 23503 27926 52583 52384 26617 37164 26152 FA(24:5) 102202 29207 33886 96283 54157 35647 36758 26906 21806 28393 37565 30225 21022 19457 107128 35969 15908 27046 35981 67470 24305 57817 95576 11941 14935 46073 36904 10402 25305 20041 43582 87694 84079 31524 27463 55420 9072 13864 24242 28102 26391 18842 39558 42862 47862 29194 9003 14193 15614 37114 87035 24736 66349 21552 25723 14910 29831 58410 39729 36195 26809 55538 23637 40067 39837 40551 55803 33652 31755 31525 37042 54272 22557 129686 31352 47468 29365 28629 79218 49089 36138 90257 106114 44624 54041 37965 53324 35095 125728 122557 58622 40545 41641 22979 56829 95274 46049 65420 39687 FA(24:6) 49307 8728 14741 27710 31670 18663 22514 16148 17378 23265 12077 6878 5465 54728 19606 4665 11022 15551 33146 7416 28481 121798 3896 3636 18319 23368 3677 7339 8230 16489 79889 49931 11300 12795 18920 12241 12480 14684 15534 17601 5889 15892 45074 13214 24028 7434 11569 18897 9844 13079 18008 18803 30059 15734 26029 10037 8591 12295 15523 17321 48028 19585 17945 8458 40442 21328 79234 72385 13405 35096 19040 15637 9604 51560 89749 48753 13514 13116 48990 99865 23817 43332 16141 FA(25:0(OH)) 40557 58481 71807 82731 54695 48651 59197 36903 55917 67783 45098 71547 55221 58030 52872 87764 70160 71136 101067 103280 70720 61846 84835 24146 47531 105821 74447 26974 68600 37643 137770 52734 42173 55445 69646 43064 77982 97865 68982 65657 64661 47582 108801 43461 28265 94488 93806 46714 109365 88856 142245 66235 60087 106499 107060 69532 85210 74780 86149 71289 75132 87793 88917 55316 86203 66320 61338 70469 57673 60574 55578 53391 52015 68111 104734 92233 34055 74660 54057 106829 79360 141955 81097 60592 60782 198682 77713 59254 45795 83437 79477 31539 59615 140835 161835 116692 115511 119279 75518 FA(26:0(OH)) 16570 80718 101601 95731 65059 50482 92330 55278 73147 98604 72811 103039 14919 87784 54637 102965 95566 96105 152064 127453 96408 22341 106534 9909 50049 140273 113308 9767 104996 53982 27260 13793 13586 22317 20910 13424 36576 126038 22400 23361 18979 22729 151410 17981 8027 131225 109310 22069 140837 34811 166119 26683 10103 125341 116149 24955 86083 26437 117183 94257 116198 116993 118864 66213 125554 26698 18014 74132 17766 26453 19062 16114 19528 21516 151425 130187 47167 95227 71841 132643 111639 189663 106802 80667 87434 264051 100745 84245 17731 116533 32890 10956 29460 193028 225365 159157 163451 168589 94461 FA(26:0) 51313 53790 44531 45560 46816 46154 48726 54004 50114 42205 51891 51808 49093 56716 53203 53995 44487 49353 51155 51898 45711 59823 56257 49902 53222 52081 50412 55554 53995 46559 54898 50854 48054 51581 47685 39431 58077 45817 50035 52673 42909 48652 51048 53680 56956 50697 37610 51970 48858 57450 49643 54549 41605 48125 41246 51670 58426 55691 40372 55520 50529 44778 49562 58622 27315 53246 41762 53036 45684 41753 49571 51336 42018 54196 45787 52421 49976 42713 48368 53862 47464 50397 51021 42989 39803 52447 43544 48217 46919 51890 42223 59040 53977 39328 37412 50861 41155 40717 55416 FA(26:1) 5488 14582 58790 32451 94166 6993 13402 77714 25949 28061 90780 20972 62882 11498 16342 67993 14895 22079 37500 70591 31465 69142 84294 29049 90927 30321 12655 30862 21709 10086 19309 122420 40289 50451 25892 13791 23302 8989 6226 17038 43311 113536 69460 18930 23427 28560 63265 51589 21744 21455 124296 14197 27566 196297 29232 7753 35218 115687 11999 8728 60895 13196 20065 110990 67360 39387 93787 23604 21972 51120 12110 13541 35548 24347 168164 46442 71611 22237 122878 18411 29789 33548 28942 9053 13251 53409 26103 47477 11087 19751 15659 FA(26:2) 6950 15415 37345 26496 15851 8229 23676 14648 22262 23151 19172 20266 11053 13232 16091 14742 18036 13987 33660 11663 19617 10876 30292 5881 6268 29174 13205 6192 12633 3576 14936 26668 7251 20598 18976 5802 11407 10646 12641 6265 6802 9016 6064 1245 8997 18971 13965 4893 18884 19417 18516 14755 4448 29512 17492 12989 16501 10429 11482 25592 13556 13280 15324 14536 40188 14312 14687 25183 14123 15746 17232 11435 12977 15342 21026 17193 9749 15733 6188 17339 15129 33848 26226 20278 16167 43645 22158 15875 6326 25040 10513 4730 11750 7380 25597 32038 18004 7722 13288 FA(26:4) 20204 15492 15474 25958 13051 11838 20583 7262 6690 11077 16395 7808 10224 8901 23529 12089 8307 10966 11912 12835 10235 12593 32118 4577 6326 13867 5105 5401 11792 7215 13456 14576 12423 11368 10538 10889 4211 8545 10350 11168 7291 5372 16718 8963 8254 11824 4149 5459 7207 11812 11802 7340 19537 8832 10725 7764 7151 13279 9528 8892 8995 18895 8365 13424 11425 15047 15936 11132 11418 10525 12356 10575 8127 23372 7485 8035 7311 9011 11807 9621 9155 20956 20854 14424 8241 17526 22147 14221 34775 19555 12625 17225 13552 9654 3721 16664 11060 15311 11225 FA(26:5) 19698 15339 12702 31441 17279 11467 14080 7460 5924 10365 13662 6331 8884 6387 36822 13485 6881 10970 14977 12512 9142 11989 35328 4399 4518 18420 6459 4025 11323 5554 10760 16613 15697 23366 12484 9929 3843 8516 7143 12013 10307 5127 16203 9499 14201 13391 3383 5523 6970 12648 11378 7434 22842 6240 5826 10956 8750 14539 7735 9360 8883 17790 7372 11817 10637 15949 19143 8662 12739 12588 9883 13671 7607 34491 8817 7728 9863 7254 16522 12226 9755 25496 29094 12274 13010 14537 27874 11887 51008 28033 12162 17116 22683 8233 13938 16537 15526 16072 9799 FA(5:0(Ke)) 1236022 962668 755983 1025790 361470 519917 1271766 372193 398802 1929734 1546800 243883 1933910 195787 1091136 992345 1013687 579670 485712 824561 1471672 1457963 2406194 453707 640954 2178790 446247 1832 625795 396733 1312638 666258 1137666 596962 782972 630227 265561 162710 343973 295660 56509 135561 691935 10797 126135 638246 63458 163013 358215 147829 374071 176917 334222 254689 370373 25449 120430 508656 340748 162644 353171 376762 219929 560191 930780 442767 338144 456694 627999 1007135 580454 543075 275691 376834 640449 576386 842563 416504 1159382 537917 491049 2076997 1722679 414329 693760 886903 451381 678565 1283024 1869797 780973 1570907 255771 636798 1438905 343178 1728632 612808 464137 FA(5:0(OH)) 347260 283862 246296 308196 248396 258409 164019 428691 262488 782784 217471 418854 230367 434685 235806 275390 304010 150178 199225 475567 427354 238508 442479 243211 242992 202416 188928 171773 204236 299026 246606 260713 133820 205616 228076 263431 280669 155986 269679 177530 154010 310585 391235 208961 327640 295567 132656 191985 163471 130717 252911 288446 181516 338674 256149 276725 180675 237097 243530 300531 381899 179203 150368 219597 475935 797435 383838 360339 235190 507542 205310 279209 178997 268441 821424 720499 157189 603126 203273 302045 328415 403972 249018 514749 317024 265971 282330 248835 389171 430221 773083 504574 289807 726227 403808 216266 425252 613620 281083 FA(6:0(OH)) 350590 78470 102668 75244 100467 96760 123863 81712 99154 92796 82024 112320 85361 101853 128948 81813 60515 100587 66114 195578 56734 181413 157421 93403 85856 70269 113390 50539 149774 123134 162948 224214 71903 93389 46403 75164 89255 58060 71713 35995 40534 52066 82558 188977 63387 250043 50945 66396 105361 69415 111324 56233 72557 83724 87091 38734 66110 68572 112768 68127 94026 73404 171232 153312 117072 90274 89925 106956 72936 47547 43711 80589 138500 73827 57534 179787 67030 69591 81403 81373 102448 83980 96280 80585 56646 116648 83663 71884 100286 93191 179522 104254 57818 170097 86637 149119 60650 79440 73665 FA(7:0(OH)) 27876 39534 49988 21225 27945 21965 17057 22283 24306 21235 24662 26093 25484 25227 17051 24874 21022 25977 24454 28692 23408 31436 29920 22676 23992 26633 24623 19543 27217 20558 27786 25309 27351 26416 24031 18259 14630 28019 35293 20894 20422 21329 22433 28090 35981 28450 16115 22166 19880 33128 32380 27651 22606 38511 29288 28428 30024 19340 28761 30289 28968 31564 128353 29525 30179 26402 28670 24066 25425 14111 21924 24368 23882 27157 30748 24822 29704 21361 23528 26141 20361 25521 33330 34679 21000 30677 31125 24137 32255 26204 23013 22337 32133 21316 17841 20042 20722 19436 25413 FA(9:0(OH)) 21732 13148 22550 15852 17008 16757 15316 13908 11615 9441 22997 18712 23363 32440 19119 24799 13889 21579 16403 15503 15243 23549 16349 15454 17721 16152 14858 18336 18260 15460 23401 20014 32352 18916 16329 18883 16606 15905 21293 20158 20701 19842 17936 19259 18246 18476 15551 23883 19309 24318 23588 18201 17910 21695 18021 15962 18621 13980 13442 18756 16464 27255 41664 28376 21462 21137 16623 21666 21194 16872 13584 15905 14295 18345 24041 12538 20776 13362 24076 11476 20882 21350 14971 12771 12350 23689 17721 17694 21543 17481 15281 16717 18046 16780 17194 13056 14031 14250 21597 FA(9:0) 9132 2263 6130 37436 3602 25876 8206 4379 2848 11851 4948 25827 5706 24382 52219 7638 10534 11819 2365 10064 3662 21939 6412 2934 23786 18079 2453 16428 3152 2058 10207 33545 4995 5905 6643 11073 8391 5428 11731 5993 8160 4577 7860 14380 33208 8269 12963 7360 6343 13245 25608 10454 9575 14185 20922 13083 8994 19747 4465 2298 2871 18514 13196 19807 22161 9387 9050 13443 35840 10894 20199 5830 9965 11217 1726 2719 4664 3999 7535 2415 4228 37011 5541 8272 10182 8685 10353 12178 14592 17237 21023 10300 9232 2117 11341 12115 1959 4611 62619 FERULIC ACID 19319 15921 15356 5975 11227 14519 12516 17005 16017 12987 7836 14170 14332 11175 28347 15289 16810 20915 15190 10756 16829 12587 17891 26860 16755 21801 21191 24375 20079 21065 24619 11121 15481 12421 25768 16858 17606 20195 27737 24563 19766 22036 16753 26622 26971 17472 18963 18192 27499 16494 26962 21020 22633 15918 18021 14941 19802 11977 13606 23993 22034 23755 21561 13094 17822 34535 27912 25883 32710 19234 24063 24222 34548 12001 10016 10809 16002 10656 10580 8334 25925 17379 17702 16693 11206 31404 23830 36508 15263 25965 25434 GLYCOCHOLIC ACID 4740614 343535 1698137 205526 467035 5213979 581225 582926 303947 1324427 1161782 938781 231889 158678 321840 683694 700891 916089 1060706 1515363 1967827 489313 866434 1658732 1599127 477325 68142 1610727 1265821 3041398 128699 791231 1940720 1812161 279081 806546 682270 702861 5226927 1149361 215077 211353 425357 425442 729181 1854217 543846 1444027 871667 255747 45658 197271 321901 829735 979491 1184177 153102 314436 743763 575211 678267 198335 119183 531302 113132 170647 29945 1372512 401856 584737 99349 226856 2240941 234363 579876 266373 138472 288958 925181 795225 201633 305539 650729 803732 390000 154258 329030 889501 1327541 312880 378530 790214 1274645 476329 23844 829924 269836 401088 7855 HEPTADECANOIC ACID #2 274031 82784 112508 99497 152893 149830 128430 87704 118483 71944 84297 115019 86622 77545 137086 195203 76542 95758 62423 171317 72054 174444 88581 67397 81349 66701 90355 55331 58572 79464 105061 221609 202217 75862 79462 164989 98690 54971 111198 80290 67732 108904 148292 116952 93520 118415 60597 97370 75805 83664 179092 184326 108068 71001 103065 61424 96710 110751 75810 123356 88577 106814 94084 149341 184938 104386 130995 151220 96652 106776 116607 125364 131952 166270 74633 122386 66115 118274 135256 99858 155868 219295 158350 85980 136707 166887 78216 111230 170134 196429 179195 85900 97329 75450 156914 206508 84092 230635 115622 HEPTADECANOIC ACID 119341 47404 62250 71924 73171 66988 94446 61345 68565 53750 56931 61138 58827 52074 80347 148019 65774 67991 45583 86736 63915 84760 110089 52242 62603 45695 63007 51121 46490 56580 76116 107883 122207 56773 70087 119852 56119 51482 71576 59328 57884 82425 92509 83232 78127 86745 57719 84072 60850 62729 89867 112999 69166 59569 69243 51864 76073 89374 53128 74785 56660 72944 70190 85498 94381 69326 68649 87081 63369 64917 63326 70757 60181 68527 52785 59430 51649 70199 69193 67809 70113 144225 96011 53030 85432 106614 58854 75249 78854 80867 84250 59300 72454 61363 66901 117630 53056 122579 121128 HEXACOSANOIC ACID 36220 50392 39787 63598 38767 24472 65348 41117 46157 74372 54380 57754 36310 53172 39051 33677 46342 46053 102118 49957 52211 41032 52164 10901 15982 86674 39016 14954 37223 19466 43791 38360 24256 43196 58571 29625 27766 65186 38723 33941 32778 27902 62795 28754 17380 77154 51759 29393 58911 58941 94062 26772 33905 65101 62998 51115 72576 36088 43432 115896 85590 50031 58679 54326 57786 38175 44344 106688 22841 43503 61359 28865 39503 38003 78568 56830 27191 43640 36322 52950 59748 74047 61013 44156 32844 101176 67091 40775 31637 81125 32548 22995 50403 51308 80346 115412 67898 97394 41281 HIPPURIC ACID 599405 4364949 1819626 4818517 1346404 791588 666784 479632 1218716 780525 813243 5472656 10419461 1528569 1626020 1650801 11666435 8767922 604260 1976796 1064005 10753036 5939814 1010468 7879011 579956 2606923 6625220 1493699 7661054 4614080 8531780 791751 7438771 5162200 5820524 6913138 10218382 5792617 1242888 1495348 744649 781643 730790 933321 2282544 1180787 10822084 1337877 665102 1334615 1031338 9789113 1376608 HYDROCORTISONE 148913 1665836 1780768 1314220 944828 802258 1916993 1242055 1223272 729973 1514182 553038 879813 679509 1186646 804742 1595701 891144 994225 652629 1458792 879979 1501107 802834 872733 1677615 870108 429482 985904 684205 1567593 568772 805141 1188379 1833550 874414 1020221 593606 763269 1256716 739097 755979 1497167 470005 792125 1030533 470532 401204 1019506 1127697 755384 964272 1094623 1308628 817357 816505 1024744 1299727 985798 807008 1104249 799690 1238215 1096751 1057511 1221066 964959 1104956 1011447 1438305 1552918 1245558 509374 1430661 1473328 1444424 886780 1143398 1037700 1359125 1062243 1405725 1356565 1048045 1898899 1121240 1270864 687048 1490219 929176 1195078 1226720 1257954 1339899 823951 1145121 1159044 1107169 1051849 HYDROXY FATTY ACIDS (C18H34O3) 494341 118234 158896 79447 344857 199291 242732 252128 252885 109578 134045 185796 111908 172631 162197 131845 120060 96587 82277 266622 91805 260212 227258 133994 124072 90249 92562 55875 107379 124160 118178 246495 154104 234333 99302 138985 215275 91224 149179 85468 68589 105795 182864 231656 185234 188208 45381 142480 120368 97267 153486 320019 137022 124246 92292 87503 184475 81311 81133 201090 135085 105039 144231 411887 275507 256012 238589 188802 173861 248757 126043 172715 274405 198460 137892 246941 71663 169778 148845 233036 255707 333892 478083 153711 145075 222062 169888 274012 213411 429621 246826 110882 194666 79510 239638 432049 262061 330903 108769 HYDROXYPHENYLLACTIC ACID 271887 261211 182135 188793 167689 100267 330428 133134 190480 246846 216047 211518 243943 227057 247190 222285 193536 173346 206847 226179 178720 156393 305603 203268 196779 258332 91922 192347 202280 160386 301024 169692 260650 206214 183589 346874 155060 185876 180739 128476 174537 163907 206289 151384 161389 239456 127043 266704 130689 199452 132265 157275 126240 126295 147241 131631 159496 118012 119896 154464 225650 112308 200783 251716 137777 86469 145016 123266 99549 111854 157723 185758 144910 177432 225755 168474 121587 151098 160648 192895 316946 223858 132147 197731 187068 213414 215928 209594 188451 182599 229292 163781 120433 182840 233458 157269 189329 170166 HYODEOXYCHOLIC ACID 353175 109689 318796 285223 125318 270734 369390 457188 454882 181682 539907 380427 214751 173805 203547 425218 499330 719498 406887 392183 227038 240385 179707 579881 351117 360484 226607 509445 325938 333111 71068 206921 341835 348195 214175 77746 79115 358903 383639 128318 250936 443987 109519 295659 458236 129584 104186 313310 224180 244212 311400 471350 542963 384453 241069 331345 372076 284184 636434 334734 459154 529998 270176 599878 610966 232021 528413 260729 162593 624985 402907 311737 133621 151412 721182 229784 152886 225589 104705 130684 299883 302673 268252 145828 149437 519855 378576 172998 274694 227224 140368 251051 439106 540370 394401 574167 238536 156130 IDP 18896 136954 144814 88277 93641 33686 16786 4193 32659 4375 158026 155806 107585 126483 120068 119901 386401 97702 83696 83426 166226 43770 121998 103855 92545 104222 125581 48145 141149 112338 124102 156867 138462 128318 102260 122530 73393 97771 116317 95263 86675 148230 100335 126374 172300 107379 106227 117633 193674 165250 103433 116111 226568 125540 197420 121665 146726 154982 82036 111459 92354 100271 106418 98605 144380 24334 58044 111066 89637 93789 168597 128458 80182 117060 138211 139650 73745 156049 78470 244685 173408 104874 87504 113454 133531 137367 90110 119481 146346 148159 98970 108544 92007 132145 108751 97595 93914 INDOLEACETIC ACID 111513 102408 144390 67175 207914 134686 73393 144805 113904 115430 107794 97717 84004 92178 134941 87839 75765 119935 120086 61347 193086 100077 248442 87998 82252 68828 60177 73243 134153 85357 105127 83035 126399 137907 94354 112480 110315 108207 66252 85100 59052 93483 236750 129507 66943 105634 86117 108971 132067 227397 76836 113644 56203 104862 264108 104149 74133 59933 71882 70725 76221 79686 153041 83198 107127 67800 72423 91686 49677 101595 84740 96869 56555 115349 182250 70912 67360 73338 79653 366452 ITACONIC ACID 5391 335262 1195 141373 369906 80567 1658 13569 3696 5902 2369 200123 128555 27442 54994 65166 106898 164242 450731 378685 85414 461099 525172 130901 110955 578447 220676 311072 665285 107131 154562 200186 527507 72785 271082 138114 1003926 81476 105038 907297 612634 56657 1261060 1119327 169406 1021705 64769 426461 83974 859989 1114346 464486 1970740 143821 73136 431627 661193 404787 872231 25634 51100 84786 57433 72061 27610 212111 102873 434348 57557 173384 251861 218774 364028 86231 265609 569953 1000954 203303 355250 170287 247205 191557 501292 97892 85392 495819 733657 22049 649877 685843 712181 236974 257913 137064 336033 56354 1264333 974276 LANTHIONINE 5099 66696 60281 31094 43169 13494 35916 27302 36104 14476 69749 72101 61569 32584 53116 47735 65867 16448 51735 53705 8725 66882 61603 46255 77384 67849 41617 73685 54412 53783 26991 42348 48825 69514 50917 59553 15540 50852 30061 53098 42935 35006 51528 35929 42258 52203 32828 49746 7559 75398 38954 36499 16697 59606 72482 60701 35761 86810 54231 49668 33987 57047 66765 61265 54471 56967 69140 54762 90333 61807 63109 48324 64846 71081 2570 51290 64323 68319 2213 61827 LINOLEIC ACID 13741403 7516159 9134980 6738876 10861291 8342043 7456742 6215473 9729619 4371788 4710281 6553483 6253439 4041204 5725758 5482297 4573372 5882855 4859517 12976037 4283764 13378466 16475593 4779202 5732029 4321931 6004061 2951396 4835825 6031325 5919354 17369020 8268046 5210285 3645857 8399738 8494682 3326215 8343738 3672554 3135210 6950951 7056172 8392009 5408228 4898056 2341239 4224674 6281102 5660437 9329154 4824970 5538003 6408878 5679776 2370944 5605323 5170973 4728214 6803232 5223213 5372415 6834210 10245009 12269104 6724082 8540333 6774726 5249649 4880811 6784116 7236950 12235995 8654880 4494640 11716278 2866417 6742034 8983709 6116621 9249925 11595172 11388237 5861472 7095291 9780212 4831989 7409131 7588434 13874614 12646160 6587038 4459107 4819178 10950987 19161948 6434468 10728901 5629253 LPC(16:1) 1310634 637625 1411958 1075941 949206 1003733 1370049 1788836 548723 2308622 2940836 872175 1110533 1542701 1744026 1265822 701327 974889 1135796 716574 1051658 646836 1879695 786927 729131 1319859 625342 662682 1657354 749517 1218821 1570496 1722012 695093 1052645 1195060 592168 607505 927180 1581311 703922 211304 696487 459670 526368 1239060 520557 793525 1054033 1194658 1227181 964496 839787 1228315 1047373 715231 1672869 1977014 645651 1063794 1291005 667513 388441 969305 561839 823937 572687 547047 672803 367508 1039223 468692 320500 797439 1040446 1515154 411548 793511 1072493 618981 318141 1153548 956580 1075113 2324603 1132268 760471 691582 1509356 1235624 992873 871325 1005991 824836 1777384 688269 910876 620323 1098184 LPE(18:2) 523065 862506 1203627 657426 579921 236127 549230 927553 659155 933177 760907 678673 958746 754873 497440 742478 848471 700828 882844 317193 726116 675865 1402515 587482 446528 753947 478377 358054 606671 337314 600317 1214371 1109552 760798 716306 908016 799557 402597 1031520 487659 374262 377254 624463 396346 517777 572548 330219 772125 917812 740768 691044 1022640 529621 853847 611919 306227 885514 854406 450417 799390 547341 444652 717269 680700 559958 858252 372159 653037 469711 440757 907708 660191 535921 646793 802890 729539 384077 671347 536952 529655 367119 958154 611898 504630 862450 921129 574465 784989 881188 519753 358164 648148 535330 696562 457517 596674 430163 425255 476126 L-PHENYLALANINE 6517692 2502472 8480854 3953895 4231932 3604873 8469270 6596457 6098607 6485814 7080481 6485588 5708983 4675620 5152347 5766912 3523918 6324407 5633107 4885421 5951850 8575250 7791881 4926790 5119215 3337206 2303806 2510866 4542266 3848246 4053203 4253471 5004294 5494037 3737468 4895016 2724285 4964723 5286082 4168175 2540427 3974930 4131937 3277835 3037021 4873081 2568987 6603548 4155302 4307121 2896084 2844909 2904810 4076817 3816198 3019416 3956730 2926039 3162534 3863046 3961400 3105783 3378372 3706743 4565778 3556745 3473192 3602773 3356858 5036187 3036449 3395559 4466047 4266423 3852113 3842555 3698207 3333711 3817314 3910622 4041412 6765788 4915277 6188917 5012988 4137617 4454646 5846823 4632624 3646405 3666448 4349263 3589139 4226363 4592403 3538718 4295244 4771144 3864356 LYSOPE(18:0/0:0) 171125 108236 280257 133670 85055 94986 209272 233732 147083 252199 263512 198187 124175 163721 127854 128484 111132 96532 150447 78509 139581 150456 122126 92135 117803 89658 80490 74081 136965 88090 158899 163592 132939 135146 116535 138494 115771 102224 131042 128611 60328 88559 128158 105760 97627 157992 65770 85997 141615 141918 90606 108020 103524 119499 126338 83544 93154 158613 96744 76497 137564 140757 123393 96355 122781 99407 75224 100386 84915 90098 95502 87331 529300 126732 149223 115257 62530 109498 87339 106135 87616 135727 118015 172742 182717 150448 131153 114137 170687 173684 127455 108420 131283 162533 126465 100730 109018 83868 120099 MALONIC ACID 8110 15027 5840 27461 3173 109465 1911 2163 7903 5352 15547 25013 25162 23685 17978 12774 7673 7139 36326 19738 8149 31538 13295 4009 102136 4412 14587 14111 80768 6593 8525 18710 26607 15320 48039 151915 5185 7781 83924 76531 5612 13749 39820 27860 5631 5791 98606 10184 7696 13323 7133 37520 28551 9670 79188 15841 12038 88100 74457 13353 53314 9812 14949 71432 68156 9330 17739 18858 40548 6004 44579 93805 37434 2233 4169 11432 12457 12865 89064 6016 61814 26326 13429 9498 40367 121113 13761 21499 24420 11919 8116 79245 METHYLMALONIC ACID 509330 401834 651129 430813 1871664 916313 307352 263053 280324 872226 449291 509654 422748 1381291 476312 368088 359447 428971 1729954 1762840 417729 562426 276405 280154 233828 256634 873454 313812 1086496 1209462 272430 270047 271959 1079719 299992 431417 338071 271859 362468 472248 218811 254180 1034118 291486 345913 156297 204068 770971 816356 337106 722584 766906 863626 770588 1488906 226886 530693 350677 952419 821067 440024 279948 214540 394219 300951 491757 371588 359058 183070 285758 277365 453253 239673 895853 479931 457520 250307 563753 315912 264721 409131 668044 560923 2007034 431922 515110 461327 576722 250781 270291 263531 277774 216251 399321 320613 293214 416347 352574 1082853 MG(18:2) 108920 30337 185070 47321 29346 17916 150258 85094 96339 123988 156012 93788 52375 63977 57372 45981 32488 28028 40097 56558 42819 69670 70996 42424 87282 44086 30556 24985 72962 35520 94022 72138 31321 76873 32150 189708 124789 38729 53301 44563 23993 65350 39462 71220 44986 67741 34191 40088 67306 120082 58046 64734 47477 96830 83879 56096 27386 90792 67715 32008 78895 135056 143629 49974 44013 29372 38379 34172 36837 26027 36552 25656 24778 43540 62782 99392 20790 27769 34681 38520 74268 53474 31365 29853 29866 20101 29303 21530 18616 27721 34996 26592 14503 17128 43459 66502 23169 35365 24945 MONOETHYLHEXYL PHTHALIC ACID 106506 131931 105274 126268 127203 101191 109204 105948 112749 99100 97906 89933 118149 123607 102467 115445 101094 113010 110993 135366 99502 110481 125152 113821 84316 122683 106937 97209 119968 116041 132861 116887 111296 112834 109620 87277 104514 96392 100099 98846 96427 107199 94301 96852 108139 99391 121927 99901 102510 99882 91874 112492 98985 105669 100420 108545 123849 104575 107749 148584 89626 108553 96070 98581 113998 118813 109293 106503 96873 117633 116609 120245 122695 124146 101312 100892 138830 100918 103857 108180 99125 105467 123493 122175 105670 111578 115833 106347 119978 119619 93678 111839 130305 92030 102104 110209 108903 101390 94773 MYRISTOLEIC ACID 40390 23934 7127 12277 115337 21095 54309 18106 39693 14342 16693 8483 18591 5956 16921 10912 19171 9071 15004 65375 19520 20210 28676 7690 7138 19232 25409 21197 10253 35895 12432 67814 74774 8455 23227 73818 7792 13064 24627 25300 10035 51860 17905 17731 89837 29585 11616 9062 17461 13781 44152 38930 12492 9569 9826 6291 61856 50731 12206 18477 11201 12392 9670 61675 35458 19826 34580 11506 14271 20678 13550 21238 49207 20583 11454 28575 5738 15869 16484 15492 21471 30043 168077 9972 77192 27521 9404 10561 19610 26293 56313 5242 9780 15445 28009 84223 18099 97140 87869 N-ACETYLLEUCINE 16709 9822 27727 8465 11196 11399 19422 9370 13837 19037 14929 12568 13252 11406 8380 15570 8860 10662 8934 11083 11056 16323 11602 15903 15946 8686 8482 4356 9459 8124 11921 12169 9019 13353 7787 10388 6670 7678 13073 8208 3946 4100 11236 5321 6911 10459 2969 7346 8306 9761 6686 6481 6586 8443 7365 5121 6421 8206 4889 7864 8331 6808 4648 12117 8135 10486 8846 10551 9136 12743 6673 7745 8141 6273 8413 9425 10436 9540 8042 8803 5950 13789 11212 16321 14488 9758 12640 16140 13746 7757 11926 14226 10708 7508 8070 7435 10688 8967 9173 N-ACETYL-L-PHENYLALANINE 17817 13852 30505 15694 16480 10674 28298 18244 20780 32646 18106 18137 17675 17028 18212 19726 14105 20933 21068 16932 19014 27758 18668 18234 18096 13917 9955 7680 18096 12721 20194 15419 20010 22647 11909 24769 8863 12220 22955 12676 7199 15671 13354 9048 12312 15584 8762 20167 14061 16105 10203 9097 10432 14188 15799 8047 10994 13324 9185 11999 12990 8558 8216 14129 15433 12835 14006 15557 10439 17499 10839 10684 14355 10866 12274 15824 16904 13701 11646 16394 9361 24307 18196 22457 19875 14980 19950 23813 15702 11963 19330 20534 15695 17021 14725 11211 15115 13538 15006 NERVONIC ACID 122247 55445 99899 65061 54710 80387 79112 48607 51895 40875 56526 47248 49559 52350 60550 55482 57774 43539 60396 58678 49127 86906 81445 35245 42177 65524 79876 20884 41021 45523 63856 102756 50646 51401 59587 60906 61319 30238 55304 55862 41035 56514 77828 67920 45286 94046 29637 42362 56252 67547 70756 58833 57512 47947 71501 33065 55786 69358 51636 56880 54140 57051 72015 82719 78262 77418 51987 71253 43554 55063 63244 54498 56641 67185 44684 96349 33797 59781 78347 64001 75681 115424 74396 47912 68701 135919 61224 68887 106701 78501 67059 82621 60556 52905 98015 84680 66451 71319 52713 OLEIC ACID 20956587 9309425 10241620 6583144 13853478 15047555 11504539 6302070 10571827 3936986 4428801 8576988 5246931 4653316 8773306 9962136 4955268 6398752 4089554 17570202 4819510 14764196 21887413 4192671 5589263 5075632 9078107 2995272 4333284 9229905 11306786 21645700 12995596 5636186 3969175 11898614 6805638 3468111 8176642 5601681 4125875 9579374 10032324 13305910 7241861 8001147 2160363 6282796 5859110 7505989 16844792 6884302 6727683 6019805 7717851 3016779 7981913 9016048 6183633 10926233 7613407 6443790 8870677 16106332 15504566 9027622 11535902 10208663 6968507 6435832 10607270 11388030 14867252 12453482 6435435 14592554 3698872 8421230 14212140 7873704 15051797 17747074 17138319 6638060 11003471 13563254 4856777 7954269 13559654 19735812 20393294 7938662 6502994 5331460 16645919 22799525 9286308 17255860 7108968 OLEOYL GLYCINE 41816 30688 36479 41016 29362 29778 33621 32264 30795 31055 33924 34367 32618 33813 31957 34556 32978 30458 32730 32056 28511 34894 17844 25548 30713 33816 42091 25712 31286 25524 44211 50808 53444 42672 40237 34655 34103 36166 35761 36612 30028 33322 33342 32777 31119 32201 29894 26744 32824 37993 32791 35938 35428 39560 42858 38122 34135 35878 36385 25932 36039 39047 36791 34629 36661 38782 35006 34231 31392 34979 40137 32802 32275 34597 34664 34246 28675 32888 33552 31313 37332 32707 26687 26493 33505 34751 29386 30280 36129 34529 35798 34655 30243 30512 37485 36326 27884 32881 33718 PALMITIC ACID 12520187 3813617 5755061 5317470 7878210 7529086 5981153 3129387 5094056 3103985 3126577 6045008 3413476 2831560 6331979 5836852 3826155 3843250 3076593 9099730 2877401 8857903 6022025 2165440 3002303 3038779 3091036 2224469 2456819 3400559 3569926 14396018 8726877 3371964 3069449 8420880 3299338 2368300 4678666 2946985 2539970 5192066 5566013 6977126 5185346 4594866 1953634 2977498 2937617 4153444 9410186 3634106 3576852 3104461 4075560 1961523 3563803 5460434 3237213 4300276 3525594 5413813 4547948 8081236 10678994 4170537 5792955 6067914 3874874 4550510 6112718 5951140 7452242 7257718 3032282 7105162 2191627 4492766 6537312 4205874 7592058 12262652 9861766 4227032 7478522 6656648 3873223 4674793 9272080 12555250 12057471 3832447 3364701 2656679 9133201 13034139 4562190 11371669 5209810 PALMITOLEIC ACID 2170942 668238 629396 948649 1773320 1506501 1330868 670249 1142649 471231 514061 551129 492119 425591 859472 1076819 534715 662958 546966 2433135 524244 943457 3172159 412758 487422 553497 955437 404124 400312 817621 873860 3555381 1802460 519938 585544 1683195 362323 483852 617880 682158 627848 1110655 1055145 2702989 1508619 694407 345910 420634 504687 725858 1803561 641974 883839 620552 786937 378525 1284156 1316097 662022 841628 766093 904690 734321 1849137 1326442 737067 1599110 816965 841713 676579 922050 1274089 1886056 1245501 445334 1333018 412279 780903 1368540 887664 1331051 2232741 3072857 665090 1861250 697396 620749 594369 1233856 2333000 3747923 727378 798708 486888 1587217 3266767 1080136 2212656 1389775 PANTOTHENIC ACID 259699 32480 55551 64284 68853 65319 88709 37152 44423 68551 54087 55388 64879 39855 62057 57463 54777 51137 105657 74297 52664 101446 73643 39750 43491 46318 20055 27613 38137 49551 162087 55168 111815 37481 32908 62223 44665 70359 50344 70096 38470 31406 44704 51444 29369 686240 40438 74447 28872 276886 36758 52345 51978 31396 53311 19552 42180 41997 34340 29805 50603 97996 58801 69513 42830 87244 70805 124773 88609 44086 28158 88599 31279 46251 30275 55936 30963 19351 52004 27562 82462 73119 77769 47694 61162 55888 46049 45878 57064 57763 69272 44935 34709 54120 61697 59960 35638 52496 53365 PARACETAMOL SULFATE 36169 77397 183477 5786 457109 390584 32651 5751 5637 711030 192577 2741 22942 4498 111366 12594 9713 407348 54502 3811 2733 4783 94096 31452 31080 4820 3515 48877 2751 2478 32840 2928 9853 38436 30678 28696 3613 2980 11399 145106 9253 12183 67293 1082 100917 4760 5124 4695 2256 5264 28133 52184 106613 180633 2495 46238 18379 3740 2808 1496 32935 54070 415602 128852 1039287 16945 125192 170672 234925 691631 274674 3029 3573 49910 3460 36833 100748 2860 6804 3802 21324 21576 2439 229822 6038 46178 3665 15663 15857 1737 4703 619817 2539 56656 45212 135524 10528 PC(10:0/10:0) 27118 7719 23940 17454 13169 22407 30566 20336 26722 25398 17974 19125 24369 17647 20299 19963 10949 16380 18064 21775 25939 14077 14284 23490 15602 12119 16885 15909 18915 21545 19770 17034 22204 19632 17796 18904 22589 18089 14417 15325 23286 15939 10826 20610 8978 17555 22494 21147 17251 20958 20660 18980 17844 16076 14932 18309 10703 15851 19932 18997 17351 19174 22997 20209 16267 16570 17565 18293 19644 11878 12013 15652 15669 15826 15194 14226 14350 17393 16771 21610 17621 19216 20017 24246 19225 20923 18409 21891 8767 18324 15001 17689 18816 16002 17345 21697 16043 PC(18:0/16:0) 139327 172087 209450 229246 141504 68098 142309 136012 131028 108011 178629 206494 115919 188098 124265 129338 187633 143385 181107 105900 97854 172036 42924 161874 144805 170232 185861 169603 94682 168458 184983 156717 171312 227532 156904 115473 102979 208469 225166 141404 184783 287410 96260 177817 206592 76116 128018 189226 125663 154453 141051 205603 169934 74315 143538 137260 111342 229188 169178 221588 283198 292647 194668 147208 184210 202014 210267 229249 226306 167967 183563 177440 228048 119682 237658 218552 199260 184874 237120 319395 142676 3312 148189 152448 227094 164704 165649 339784 265415 116148 172372 188931 346923 189748 208988 221321 241676 282169 PHENOL 64710 64613 63800 122396 42924 39360 129981 36289 182180 70391 61921 49182 117090 39837 33735 128941 30092 40147 46909 151293 18958 23575 80056 36236 36315 40609 54697 107526 98352 31341 26738 20733 33235 38606 43771 46597 61904 33020 22980 31757 37231 74750 53346 19683 37598 132272 61425 92533 72073 53448 42869 41895 123138 89685 39184 30400 16258 27236 60244 100166 57747 41780 46131 45670 38044 56255 20965 76491 47381 47132 25654 75173 29031 31657 50000 74165 21384 15690 62874 17998 75320 23819 42737 22173 58697 198653 50751 91776 30425 24099 337440 52675 66282 103991 95734 17395 52407 95220 35627 PHTHALIC ACID 6904 19843 33623 13982 22013 11507 31323 20366 21499 21044 14955 20718 15105 87224 22085 22346 11870 23567 40443 22257 24369 20616 24922 22311 28727 14874 6035 9897 21305 17051 13855 15838 8811 16201 4811 13805 15547 12188 18478 26058 21858 15153 14364 20008 3068 20481 12910 23485 4279 23463 15760 25215 18518 25042 25054 21219 26730 20362 68911 42146 22132 30325 30129 31787 41428 17555 17568 30084 5706 20356 9029 43185 10258 15466 20938 17496 23912 5074 13575 5882 6187 2786 10217 3492 19699 19067 9350 PIMELIC ACID 16694 8351 33514 12344 11239 10848 6567 13300 10662 10113 13903 13855 12993 10230 6003 10947 13905 10579 12880 10766 15091 11695 10194 15203 12322 12525 13949 11965 14101 17898 14243 25316 10537 11364 4951 11126 16977 13475 9332 11296 12788 13087 15104 7838 9936 13845 13566 14314 7745 13801 8646 11243 12893 14010 12445 11371 9485 17761 8054 14589 21802 42521 25943 14919 11425 14612 5184 8194 13397 13280 13136 11222 8903 7384 14873 9729 7349 11103 7661 9750 7607 19998 9721 12042 14085 15906 16688 12348 14844 13167 19918 9397 6558 11734 9049 7959 8324 PROTOCATECHUIC ACID 70228 49212 133505 79137 388519 39032 194798 212303 51648 114783 571771 187381 132588 58997 176938 318943 174605 184860 199441 54059 198964 183104 240385 112568 106056 172523 75918 151639 117629 253817 232583 67789 278797 91170 134322 173189 282993 57269 112375 73442 182910 59369 154655 274289 210238 139149 117856 140598 134593 71099 42878 323123 57475 84893 52594 18074 21004 142428 35495 41210 61715 218821 51763 61802 231793 128232 145071 77698 73397 114973 63150 197988 95479 113575 57740 138310 113331 39785 74969 183262 38749 185577 221941 137056 231949 72563 270805 264125 194678 60400 119303 236675 169768 117513 295721 142320 100501 72121 174087 PYROCATECHOL 34314 30346 49125 18718 29421 6386 67055 46209 60259 26947 68220 52263 156811 47687 30270 60564 38105 106309 99660 49342 29050 26518 87833 51048 55514 27537 6250 16465 32485 43462 46000 24585 72001 46975 31543 93855 12538 74061 28232 45399 66413 18562 25125 18406 15617 90500 17570 54620 31761 83225 16382 33409 70166 23077 18839 28458 14760 30054 12819 6268 28244 39321 57930 72603 28010 55916 30642 16526 31034 40093 39960 19231 31578 21175 29834 18998 17708 7273 16417 18505 38956 82150 26847 12976 67942 47436 41497 42976 56625 46076 15301 103922 53391 26765 25504 45372 62618 13139 39381 PYRUVIC ACID 486301 427024 133520 331635 5862 3325 140245 309359 257777 181796 180949 598131 498776 154664 573700 279383 9906 283069 299160 325623 301810 308734 410440 567678 510538 127366 518642 401810 743780 216416 345734 298749 434084 195026 387981 297734 575143 349674 421767 326232 260495 439505 294605 435001 459866 295957 229859 379334 315003 358863 212909 265756 410064 300720 734182 377376 603730 254569 552594 678712 687325 170788 636869 519846 1310027 494003 685954 758604 354072 390323 565611 1193853 703907 613552 578624 455229 350257 99363 188818 573804 166031 333733 542021 169297 270619 102708 261793 589605 274902 615721 529355 581383 411230 SM(d32:0) 71267 32447 60801 68549 65302 90202 46524 58598 49082 48326 56304 52156 72015 50194 77939 102602 72621 121474 81948 63043 69167 124260 37256 57665 85561 76896 85215 55048 52636 60466 81665 120625 125907 92721 111547 85838 67009 98215 128168 63337 70086 92549 102125 64217 91397 115329 50321 82712 72381 61259 68711 98248 76688 93271 97279 92084 89373 98808 80669 61395 115021 93039 77618 70368 56078 61777 57881 65212 66493 92722 63217 75251 66406 72728 84455 59258 56977 73557 80911 75672 60073 101602 62295 53676 62563 67280 56988 90240 155335 92243 58232 151855 85342 121055 102315 59700 50945 109669 111884 SM(d32:1) 3866083 2093052 3873676 3527882 2822915 2021062 3140258 3306192 2632508 3116749 3655922 2656081 3851398 2721419 3183470 3427661 3230172 3738967 3356949 2706682 3356566 4450257 2243024 2770848 3245959 4224711 3412673 2028818 2261517 2818232 3237531 4209892 4769866 4167212 4425594 4171525 3265065 4148045 4042467 3049051 2681950 3591788 3403814 3278772 3845138 4247591 2810724 3566345 3216023 3939910 2689135 3869035 3876408 3469171 3452674 4209289 3710309 3384487 2865925 2504392 3780368 3594682 4067805 3109251 3338987 2927578 2895640 2830739 2803089 3235546 2632899 3144334 3118430 3401924 4369781 2942568 2570873 2700076 4020666 4170290 3165197 4667680 2881406 2529921 4491099 3185673 3071361 3020282 4302188 3390868 2887773 3553906 2998525 4058314 4136434 3750020 2564903 3908462 3383147 SM(d32:2) 454610 380820 765313 736438 621666 327232 627183 686113 351740 581851 618718 385389 736590 462259 613954 757570 751638 658200 642105 656873 983379 722005 812973 366949 420464 669681 560320 301805 443199 489517 546266 948612 850955 652386 836414 658382 438945 624430 787984 491468 478899 478046 585403 466692 524667 620450 425812 568893 540525 813691 531760 639898 696492 599173 424903 808637 619629 638146 520461 442076 738825 610783 496646 397630 810605 446486 410166 338031 395140 584482 427702 500077 447913 509802 863923 537036 472381 446781 692033 619081 451619 902282 629996 553255 1075534 777670 627977 563782 607809 636829 558492 473158 382235 904123 609206 585771 506656 828575 514579 SM(d33:1) 44154 43958 51506 47969 42707 47404 46245 36824 37276 37886 35303 34101 39122 42277 39188 44161 34570 49311 44436 45248 40521 45436 23432 46675 45149 48218 39633 35614 48935 42739 37173 54289 46417 49033 39911 50835 51379 49365 58306 48648 40573 49999 55346 49339 50071 46314 46483 41161 49645 34180 40621 43309 41067 46232 54712 40605 40765 35530 49710 50071 52045 51667 59836 38567 47914 42802 44684 49757 45130 43541 45625 47408 53857 44270 34340 46187 44640 44124 52667 52516 46113 42707 32601 39645 40185 33143 43039 43522 53324 35887 52317 51709 48252 55030 56864 50716 46985 39611 43121 SM(d34:1) 11637692 9690919 10471869 9622097 9054547 10504724 10022133 7800134 9674386 8020211 8672627 9953396 8522696 8840660 8216328 9114449 8658067 10231421 8820145 9083215 8334755 9721582 3473218 10046009 11258280 10102956 10969051 9368730 10391371 9823915 10195910 10414025 9002372 10864804 10230056 10750020 10869091 10819033 12058419 11186949 8877110 11218768 11345233 11403618 10715706 11242599 10527209 8699099 10351916 9232139 9099645 9409017 10468177 10386294 11640263 11500714 9333443 9288316 11268494 11195422 12001637 11072116 12435455 10653954 9664229 10543627 10373984 11131103 10243453 10344084 9839368 10726347 12708509 11456882 11021386 10996514 9864334 12178918 11235638 11843452 12518383 8466963 8605189 8751139 7515713 9098074 9178926 8962885 11357704 10282943 11095777 11356428 11130058 12884718 12371693 11817610 10885085 10418530 12092161 SM(d35:1) 102206 35771 70116 51245 50631 47959 72426 60612 99183 35428 36997 43619 67624 64461 35273 61526 42300 86837 36371 50510 50649 85274 15624 71892 85007 44096 98543 39788 44739 38471 68417 74304 69177 82103 76810 72368 97365 95323 116706 51594 47484 84901 90181 76795 47134 100771 73459 47025 69522 47613 38474 61124 74215 81221 75179 98985 72379 47958 48752 38618 73399 67901 118862 68835 48324 68163 64036 72502 73168 73170 46622 57879 177836 49643 85967 35830 46261 60862 45553 63418 60838 56226 38997 33440 27512 62372 40582 47531 61265 43058 59710 85953 62706 112258 69790 64093 42034 61188 68087 STEARIC ACID 4849698 2456770 2782341 2901093 3122206 2982420 2463456 1933497 2321269 2053677 2293545 3352287 2591727 2415631 3248870 3317895 2532945 2774300 2054778 3237220 2031254 3420939 2038088 1849299 2232068 2239462 2234276 2068654 1915660 2126752 1874814 3707065 3104960 2198798 1982965 2785470 2343022 1675356 2600874 2092645 2272731 2191620 2804440 2384375 2202976 3286020 2164053 2350014 2057275 2401685 3651081 3148729 2424834 1997320 2737406 1773569 2563062 2528640 2557749 2760382 2627654 2961208 2536643 3121496 4033956 2467819 2772179 3389815 2648889 2722672 3198412 2724558 3160970 3636681 2122958 3040073 2363561 2925128 3123704 2504802 3216390 4764838 3137678 2339768 2670314 3983225 1906096 2433146 3982867 3973037 3273483 2383805 2095214 2025362 3478839 4667514 2204467 4291358 2409327 SUBERIC ACID 252435 181414 308780 154015 192926 231195 221875 216662 193829 207580 199700 246371 227488 168534 209109 172137 186228 229440 201799 189218 205863 225754 82487 193645 203379 202654 184500 201398 223371 186812 138259 228249 218288 236466 203241 203801 204081 218500 219891 221275 212181 219501 190968 213988 209970 230066 199009 221697 208279 203113 260392 200529 223694 220172 237784 217508 191587 216548 189217 206769 193049 230485 235765 366197 336059 238399 192493 220234 194332 204825 222313 206964 207115 165828 211751 201859 198225 194333 191975 190594 140163 208977 186546 209083 220899 225107 198787 201311 268771 242522 215217 235848 245562 197708 193741 198343 197321 194294 231555 SUCCINIC ACID 500676 915821 516200 1055418 1873072 2139335 307155 313084 368684 1057447 397503 463768 993106 1381531 1283111 1097992 1010613 1032989 1720082 1762840 1207226 1198761 256032 588812 729164 757432 860782 499581 834494 1212206 739518 963755 709968 1074417 696000 1071962 797919 708753 887294 1231701 527165 637321 1034118 780844 966056 636401 402329 785170 816356 636468 715561 766965 863537 770588 1489104 549825 530589 820421 952419 821067 836120 679282 602676 784696 1027031 1218358 828725 555280 766877 807202 190915 1245977 594645 851437 938013 1107610 953856 215844 751357 981876 815836 1512583 1356406 1562806 1165024 1182654 1287394 1561052 674409 841188 727999 876380 1057372 856613 938898 855350 913231 908280 1082117 TETRACOSANOIC ACID 96223 94145 102774 84598 84414 80655 76301 91071 89844 84221 83233 94041 96345 82417 79886 89363 93275 85255 93960 85146 78133 126892 85570 89445 93978 96486 101834 90995 88950 83455 80046 103507 92065 96808 96058 91412 126637 82595 112686 93976 79737 91959 98273 95798 96549 93652 88405 100656 99910 109048 75662 104462 79877 88040 97188 90213 83950 90326 87347 102422 117441 91635 116518 121225 89021 96738 81880 90571 87016 89912 99705 88331 97509 96407 86040 102817 83170 88652 107906 108010 88919 102821 86131 79881 82340 103784 87968 103541 115195 93266 84504 105348 90374 72719 94489 99870 86186 82414 105221 THEOPHYLLINE 630540 598797 121860 42993 740271 273164 159939 9734 184220 360447 785584 115965 911182 139449 263979 439972 179668 626226 706461 347596 387771 19074 519751 1086426 1075793 441152 114742 94272 303637 396517 895583 892195 936837 400697 47128 378858 35218 238056 23636 103383 11694 268008 191873 325453 289286 956678 229411 747000 157794 280836 19046 167439 316771 311798 545423 12384 110638 447628 222642 500304 280589 316283 390445 278056 284607 237170 276898 187031 621509 516005 279662 256168 380733 515919 252667 91713 651972 72129 520239 440101 84869 672094 711524 625036 388660 653019 45479 323130 480005 61378 53285 1218074 506755 29052 185061 TRANS-ACONITIC ACID 9803 282116 15524 458538 251171 1112458 5755 12557 9342 1980 22268 489738 295156 614120 223752 294357 228669 43402 249247 475116 189271 1981073 1528568 710013 187598 1257623 181494 153351 538276 207358 490386 427633 302946 180893 413112 2684882 366028 302068 2141959 1437884 168380 179810 3246452 2541628 3160016 156732 1341442 316910 2517724 3232761 78088 5599307 649266 224729 1388705 551712 2403021 246055 217926 45792 151298 251664 43585 248701 44859 285742 562515 94842 320286 247974 874421 1497292 2661035 282629 1253637 254183 146965 515144 427417 1145871 918223 393675 77044 1875791 432473 756434 550052 518837 788299 1266272 3523367 2692992 TRICOSANOIC ACID 22518 19708 17475 19372 21810 20266 20732 21042 20464 20153 12849 19551 22209 21669 17912 23690 16273 21991 17628 16337 13703 23342 21684 20482 21924 19607 27234 21037 21243 21637 9485 15524 16686 19477 18972 19127 27001 21638 28136 20013 23416 20188 19878 20391 18369 21220 23611 27369 19481 16504 19100 28134 19125 18918 17642 22922 19579 17349 20592 29843 20389 18601 21627 18596 19011 23985 22942 24498 21109 19909 24668 16418 25863 24670 16532 19006 25070 22409 23995 20124 21298 17349 20290 15066 14752 24036 18212 26466 20693 20127 17541 25285 23502 16739 22325 21707 21470 18098 27631 TRIDECANOIC ACID 5074 5486 6448 6174 8243 9680 9341 4536 6904 7126 6478 5328 8512 7172 8473 7693 6594 2143 5823 7733 11860 7146 9068 5309 6849 7428 6903 11052 13019 2768 11388 7815 10125 11414 7070 9413 5629 6942 5155 7712 6992 3679 8160 6275 4814 5172 9046 6514 6814 11840 5863 6667 6661 7902 5572 6293 3214 6872 10041 5292 6762 8317 4911 12584 8613 8918 3948 7975 9551 9397 8496 8318 6581 8109 5027 6934 9274 6063 8391 8108 8201 9168 7128 4311 2994 6035 7148 7356 11071 7469 6101 8498 5446 6766 5157 4683 5575 6604 11754 URIDINE 1018442 825144 1200684 1215746 896154 842029 997964 160381 556873 1225424 692759 1830323 825243 620688 786355 890809 904043 1242720 661445 688626 1035042 953350 356154 288659 641404 1037911 694876 168431 781742 458132 738622 1364572 1014852 748479 1167554 1283527 727065 1058347 368443 878930 241187 612391 321913 652193 448412 706728 219300 461916 546289 334396 660212 718514 694895 659225 1076770 435250 507411 776016 689255 575161 990459 501672 420347 408327 791983 731792 326672 68543 327572 908153 310571 492687 456523 257383 1010556 862460 476368 274982 343731 434186 474824 1382722 948954 1383554 1333407 1650916 1239220 1304288 587566 1445387 775701 924338 1223798 1107865 1451450 964942 1104451 979458 1235276 UROCANIC ACID 534772 474610 540069 499455 449574 536298 517115 474742 496291 454037 475894 557878 483732 472647 481464 497913 500951 463615 488079 482775 518469 543404 413706 492686 517969 528110 532274 508019 542175 531857 490423 538213 528539 519384 558631 538179 571560 597444 598670 581586 577215 600407 612650 723968 734684 562647 574013 693662 695412 732287 714069 680976 700454 702138 788383 718442 708621 740515 549428 499705 604040 540255 576434 488180 441690 568865 529748 497978 518214 480978 488622 531437 523430 508768 559837 536131 459926 549687 559491 525624 519754 487228 505302 530450 466869 545472 509201 512471 585838 567992 672032 741623 717425 536842 594315 552302 559703 570720 586990 VANILLYLMANDELIC ACID 70303 116982 121988 119271 115742 103833 116453 127323 131688 100701 123001 138072 48944 104321 97787 90756 112916 118006 107890 75211 83896 82487 121203 118790 89726 93505 135179 132232 109272 111795 106104 111975 114370 117688 127722 115421 128170 139169 124394 130670 135418 136272 113203 147749 182786 101406 168516 147371 165931 171565 102826 168207 163072 156405 143912 185561 187871 154520 123824 142235 119944 121914 135712 101012 96260 111759 114313 82993 108186 116281 120802 123283 133128 112809 110313 123543 120991 135445 109559 126352 104088 82292 89574 88047 96761 100696 113595 117223 105854 97938 122411 135475 168882 113039 115426 128280 119079 103347 120468 XANTHINE 343727 138319 278898 148886 61061 343648 272511 231461 239870 637784 374859 338118 55302 33423 109605 44778 52218 61979 77538 66783 82363 87110 54383 45031 39924 163430 64078 37832 58516 56319 70400 65727 63469 54054 67289 72432 60250 41653 55973 57909 43012 47864 49741 95661 52027 43726 39544 45855 38934 23165 64925 67940 77443 89833 97773 33319 83208 76801 82120 50174 96884 74537 48616 83134 57668 49325 77955 35981 38993 88269 17073 45018 49821 47702 90960 114701 50843 71088 82299 92592 79604 131810 127762 266541 210431 517020 215476 310887 364977 292490 194373 226005 265343 259315 191126 120661 179513 127125 238414 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention Time Adduct type FoodDB ID HMDB ID LipidMaps ID LipidMapsBulk ID PubChem ID FERULIC ACID 6.539 M-H FDB012801 1,2,3-PROPANETRICARBOXYLIC ACID 1.345 M-H HMDB0031193 1-METHYLXANTHINE 2.825 M-H HMDB0010738 3-(2-HYDROXYPHENYL)PROPANOIC ACID 7.826 M-H HMDB0033752 3-METHYL-2-OXOVALERIC ACID 4.874 M-H HMDB0000491 4-HYDROXYBENZOIC ACID 8.967 M-H HMDB0000500 4-HYDROXYPROLINE 1.541 M-H HMDB0000725 4-NITROPHENOL 7.730 M-H HMDB0001232 ADIPIC ACID 4.159 M-H HMDB0000448 ALPHA-LINOLENIC ACID 23.329 M-H HMDB0001388 ARACHIDIC ACID 24.533 M-H HMDB0002212 ARACHIDONIC ACID 23.498 M-H HMDB0001043 BEHENIC ACID 25.128 M-H HMDB0000944 CHOLIC ACID 21.461 M-H HMDB0000619 CIS-ACONITIC ACID 1.172 M-H HMDB0000072 CITRACONIC ACID 0.874 M-H HMDB0000634 CITRAMALIC ACID 1.219 M-H HMDB0000426 CORTISOL 13.706 M+COOH HMDB0000063 CORTISONE 14.291 M+COOH HMDB0002802 DEHYDROASCORBIC ACID 0.805 M-H HMDB0001264 DEHYDROEPIANDROSTERONE SULFATE 16.374 M-H HMDB0001032 DEOXYCHOLIC ACID 22.598 M-H HMDB0000626 DOCOSAHEXAENOIC ACID 23.502 M-H HMDB0002183 D-RIBOSE 5-PHOSPHATE 0.795 M+Cl HMDB0001548 EICOSENOIC ACID 24.152 M-H HMDB0002231 ERUCIC ACID 24.613 M-H HMDB0002068 GLYCOCHOLIC ACID 19.964 M-H HMDB0000138 HEPTADECANOIC ACID #2 23.870 M-H HMDB0002259 HEPTADECANOIC ACID 23.814 M-H HMDB0002259 HEXACOSANOIC ACID 26.250 M-H HMDB0002356 HIPPURIC ACID 5.463 M-H HMDB0000714 HYDROCORTISONE 14.734 M+COOH HMDB0014879 HYDROXYPHENYLLACTIC ACID 4.428 M-H HMDB0000755 HYODEOXYCHOLIC ACID 23.314 M-H HMDB0000733 IDP 0.791 M-H HMDB0003335 INDOLEACETIC ACID 9.248 M-H HMDB0000197 ITACONIC ACID 0.935 M-H HMDB0002092 LINOLEIC ACID 23.537 M-H HMDB0000673 L-PHENYLALANINE 2.837 M-H HMDB0000159 LYSOPE(18:0/0:0) 23.398 M-H HMDB0011130 MALONIC ACID 0.708 M-H HMDB0000691 METHYLMALONIC ACID 1.237 M-H HMDB0000202 MONOETHYLHEXYL PHTHALIC ACID 21.081 M-H HMDB0013248 MYRISTOLEIC ACID 22.974 M-H HMDB0002000 N-ACETYLLEUCINE 7.586 M-H HMDB0011756 N-ACETYL-L-PHENYLALANINE 8.512 M-H HMDB0000512 NERVONIC ACID 25.204 M-H HMDB0002368 OLEIC ACID 23.770 M-H HMDB0000207 OLEOYL GLYCINE 27.280 2M-H HMDB0013631 PALMITIC ACID 23.653 M-H HMDB0000220 PALMITOLEIC ACID 23.400 M-H HMDB0003229 PANTOTHENIC ACID 3.869 M-H HMDB0000210 PARACETAMOL SULFATE 5.950 M-H HMDB0059911 PC(18:0/16:0) 26.728 M+COOH HMDB0008034 PHENOL 3.467 M-H HMDB0000228 PHTHALIC ACID 4.458 M-H HMDB0002107 PIMELIC ACID 6.487 M-H HMDB0000857 PROTOCATECHUIC ACID 5.013 M-H HMDB0001856 PYROCATECHOL 2.832 M-H HMDB0000957 PYRUVIC ACID 1.060 2M-H HMDB0000243 STEARIC ACID 24.071 M-H HMDB0000827 SUBERIC ACID 9.114 M-H HMDB0000893 SUCCINIC ACID 1.326 M-H HMDB0000254 TETRACOSANOIC ACID 25.910 M-H HMDB0002003 THEOPHYLLINE 5.139 M-H HMDB0001889 TRANS-ACONITIC ACID 1.002 M-H HMDB0000958 TRICOSANOIC ACID 25.493 M-H HMDB0001160 TRIDECANOIC ACID 22.941 M-H HMDB0000910 URIDINE 1.312 M+Cl HMDB0000296 UROCANIC ACID 5.929 M-H HMDB0000301 VANILLYLMANDELIC ACID 1.802 M-H HMDB0000291 XANTHINE 1.280 M-H HMDB0000292 PC(10:0/10:0) 23.227 M+COOH LMGP01010380 BRANCHED FATTY ACIDS (C23H46O2) 25.077 M-H FA0102-C23H46O2 BRANCHED FATTY ACIDS (C25H46O2) 24.867 M-H FA0102-C25H46O2 BRANCHED FATTY ACIDS (C27H54O3) 24.253 M-H FA0102-C27H54O3 Cer(d32:1) 24.871 M+COOH SP0201-C32H63NO3 Cer(d34:0) 25.717 M+COOH SP0202-C34H69NO3 Cer(d40:1) 28.888 M+COOH SP0201-C40H79NO3 Cer(d41:2) 28.564 M+COOH SP0201-C41H79NO3 Cer(d42:2) 29.114 M+COOH SP0201-C42H81NO3 DG(34:3) 26.276 M+COOH GL0201-C37H66O5 DG(34:5) 25.441 M+COOH GL0201-C37H62O5 DG(36:6) 25.597 M+COOH GL0201-C39H64O5 DG(40:8) 26.315 M+COOH GL0201-C43H68O5 DICARBOXYLIC ACIDS (C10H18O4) 13.880 M-H FA0117-C10H18O4 DICARBOXYLIC ACIDS (C11H20O4) 15.831 M-H FA0117-C11H20O4 DICARBOXYLIC ACIDS (C12H20O4) 18.532 M-H FA0117-C12H20O4 DICARBOXYLIC ACIDS (C12H22O4) 17.501 M-H FA0117-C12H22O4 DICARBOXYLIC ACIDS (C13H24O4) 18.943 M-H FA0117-C13H24O4 DICARBOXYLIC ACIDS (C14H26O4) 19.644 M-H FA0117-C14H26O4 DICARBOXYLIC ACIDS (C16H30O4) 22.112 M-H FA0117-C16H30O4 DICARBOXYLIC ACIDS (C18H32O4) 22.508 M-H FA0117-C18H32O4 DICARBOXYLIC ACIDS (C18H34O4) 22.710 M-H FA0117-C18H34O4 DICARBOXYLIC ACIDS (C20H38O4) 23.654 M-H FA0117-C20H38O4 DICARBOXYLIC ACIDS (C21H40O4) 23.929 M-H FA0117-C21H40O4 DICARBOXYLIC ACIDS (C24H46O4) 24.096 M-H FA0117-C24H46O4 DICARBOXYLIC ACIDS (C5H8O4) 1.140 M-H FA0117-C5H8O4 DICARBOXYLIC ACIDS (C6H10O4) 4.159 2M-H FA0117-C6H10O4 DICARBOXYLIC ACIDS (C8H12O4) 9.185 M-H FA0117-C8H12O4 DICARBOXYLIC ACIDS (C8H14O4) 10.170 M-H FA0117-C8H14O4 DICARBOXYLIC ACIDS (C9H16O4) 11.626 M-H FA0117-C9H16O4 FA(10:0(OH)) 18.272 M-H FA0105-C10H20O3 FA(11:1) 17.555 M-H FA0103-C11H20O2 FA(12:0(Ke)) 19.093 M-H FA0106-C12H22O3 FA(12:0) 22.637 M-H FA0101-C12H24O2 FA(14:0(Ke)) 21.852 M-H FA0106-C14H26O3 FA(14:0(OH)) 20.637 M-H FA0105-C14H28O3 FA(14:0) 23.278 M-H FA0101-C14H28O2 FA(14:1(Ke)) 20.699 M-H FA0106-C14H24O3 FA(14:1) 22.898 M-H FA0103-C14H26O2 FA(14:2) 22.541 M-H FA0103-C14H24O2 FA(15:0(OH)) 21.686 M-H FA0105-C15H30O3 FA(15:0) 23.487 M-H FA0101-C15H30O2 FA(16:0(Ke)) 22.037 M-H FA0106-C16H30O3 FA(16:0) 25.614 M-H FA0101-C16H32O2 FA(16:1) 23.585 M-H FA0103-C16H30O2 FA(16:2) 23.147 M-H FA0103-C16H28O2 FA(16:3) 22.957 M-H FA0103-C16H26O2 FA(17:0) 23.693 M-H FA0101-C17H34O2 FA(17:1) 23.589 M-H FA0103-C17H32O2 FA(18:0(OH)) #2 23.659 M-H FA0105-C18H36O3 FA(18:0(OH)) 23.002 M-H FA0105-C18H36O3 FA(18:1(Ke)) #2 22.965 M-H FA0106-C18H32O3 FA(18:1(Ke)) 22.391 M-H FA0106-C18H32O3 FA(18:1) 22.220 M-H FA0103-C18H34O2 FA(18:4) 23.119 M-H FA0103-C18H28O2 FA(19:0) 24.289 M-H FA0101-C19H38O2 FA(19:1) 23.947 M-H FA0103-C19H36O2 FA(20:0) 24.162 M-H FA0101-C20H40O2 FA(20:2) 23.888 M-H FA0103-C20H36O2 FA(20:3) 23.676 M-H FA0103-C20H34O2 FA(20:4) 23.373 M-H FA0103-C20H32O2 FA(20:5) 23.319 M-H FA0103-C20H30O2 FA(21:3) 23.166 M-H FA0103-C21H36O2 FA(22:0) 24.222 M-H FA0101-C22H44O2 FA(22:2) 24.282 M-H FA0103-C22H40O2 FA(22:4) 23.811 M-H FA0103-C22H36O2 FA(22:5) 23.686 M-H FA0103-C22H34O2 FA(23:0(OH)) 23.643 M-H FA0105-C23H46O3 FA(24:0(Ke)) 24.543 M-H FA0106-C24H46O3 FA(24:0(OH)) 25.031 M-H FA0105-C24H48O3 FA(24:0) 25.403 M-H FA0101-C24H48O2 FA(24:2) 24.778 M-H FA0103-C24H44O2 FA(24:5) 23.945 M-H FA0103-C24H38O2 FA(24:6) 23.762 M-H FA0103-C24H36O2 FA(25:0(OH)) 23.925 M-H FA0105-C25H50O3 FA(26:0(OH)) 24.085 M-H FA0105-C26H52O3 FA(26:0) 26.991 M-H FA0101-C26H52O2 FA(26:1) 25.657 M-H FA0103-C26H50O2 FA(26:2) 25.158 M-H FA0103-C26H48O2 FA(26:4) 24.571 M-H FA0103-C26H44O2 FA(26:5) 24.299 M-H FA0103-C26H42O2 FA(5:0(Ke)) 2.415 M-H FA0106-C5H8O3 FA(5:0(OH)) 2.836 M-H FA0105-C5H10O3 FA(6:0(OH)) 6.198 M-H FA0105-C6H12O3 FA(7:0(OH)) 10.940 M-H FA0105-C7H14O3 FA(9:0(OH)) 16.345 M-H FA0105-C9H18O3 FA(9:0) 23.682 M-H FA0101-C9H18O2 HYDROXY FATTY ACIDS (C18H34O3) 22.675 M-H FA0105-C18H34O3 LPC(16:1) 22.701 M+COOH GP0105-C24H48NO7P LPE(18:2) 22.952 M-H GP0205-C23H44NO7P MG(18:2) 23.295 M+COOH GL0101-C21H38O4 SM(d32:0) 24.781 M+COOH SP0301-C37H77N2O6P SM(d32:1) 24.588 M+COOH SP0301-C37H75N2O6P SM(d32:2) 24.285 M+COOH SP0301-C37H73N2O6P SM(d33:1) 25.077 M-H SP0301-C38H77N2O6P SM(d34:1) 25.075 M+COOH SP0301-C39H79N2O6P SM(d35:1) 25.275 M+COOH SP0301-C40H81N2O6P LANTHIONINE 0.665 M+Cl 102950 METABOLITES_END #END