#METABOLOMICS WORKBENCH araskind_20210611_105341 DATATRACK_ID:2683 STUDY_ID:ST001828 ANALYSIS_ID:AN002965 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 Positive 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 POSITIVE MS:MS_COMMENTS Positive 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 (2E)-OCTENOYLCARNITINE 187612 104415 322530 172554 151195 283736 14315 48994 114957 73417 28687 144492 235489 109977 240289 195002 111880 253380 233989 384888 238311 226160 270325 183565 180394 275833 131815 114926 249778 271012 237765 219688 267782 204736 168498 78888 102784 195253 235791 143672 45455 48131 309023 133618 151221 52125 217159 146302 213640 262305 202358 265134 69765 143451 232603 192480 125979 91487 173813 257559 121655 299399 130115 135819 92951 275362 266561 89021 206719 115749 96990 102371 77841 124245 91695 117226 324199 74600 106035 130079 98295 455795 133939 291529 178803 69901 311803 67051 152244 62218 223882 174845 161879 89784 459530 292274 191216 440989 144816 322680 1,7-DIMETHYLGUANOSINE 24850 30031 30103 27360 22929 19497 35598 21925 35625 32870 32467 28572 26980 26106 32296 20780 24874 24714 25780 34844 28073 29934 39072 31398 29366 24551 22668 23443 28609 31883 22367 37137 32181 25086 24001 21830 46295 12362 26439 28409 16319 16729 21727 21400 31576 33581 32102 18777 22332 23154 19100 18746 23415 18513 22585 29514 16010 23864 21263 26368 18087 30685 18615 20452 38251 34388 28101 25702 31433 27061 26969 19285 29794 28794 20520 28187 39325 22980 28023 26550 24290 32896 41186 35988 23302 35384 30581 33762 25309 31316 28184 36621 23498 27008 32911 30793 35419 36257 22640 32664 12-AMINO-DODECANOIC ACID 278990 228535 275048 286316 208573 236933 288138 262792 231277 347989 352428 412979 258848 316023 317612 253574 253260 271409 224698 217233 244659 259804 232686 231452 276171 277672 222390 242293 229159 220203 218733 527992 296777 276996 250694 259369 245091 257304 227819 264672 241553 222926 226176 273546 259582 305467 268625 235892 255019 255147 278920 303831 288917 276319 301740 295993 251116 253629 281359 218047 197742 210020 235370 224427 231753 258564 224530 257594 250545 316116 295299 258663 237941 252713 235131 210333 202418 274621 214803 236338 214701 199692 289660 277709 262669 221240 231142 251836 262520 284707 267149 260853 308709 264736 203589 248602 211683 221500 215212 307683 12-HYDROXYDODECANOIC ACID 148219 184522 159033 175214 155090 188123 180239 148188 180515 179499 182493 189280 185425 151135 186088 179152 183670 163899 147446 175418 170001 161639 181177 176927 183969 180171 177987 146002 178549 147631 153641 181269 175174 154895 173527 181578 182138 177454 176333 179791 179633 159614 184039 178426 177123 185721 181531 157334 173693 159315 184023 180364 179424 186840 166676 172396 184088 159547 183589 178756 155476 175598 185305 183365 180030 150449 179774 156127 189187 175372 182517 185318 184308 172189 175461 156465 184993 151845 181005 158665 156555 181480 182253 150227 182871 159153 183502 165683 180889 185867 161122 182092 180258 164820 181173 184287 172364 179956 184003 157812 1-AMINOCYCLOPROPANECARBOXYLIC ACID 112016 141420 105043 132759 124933 120035 163864 70175 80809 73200 118252 95792 223206 128722 115188 183653 114083 194893 153926 131953 147590 159359 215281 163297 192084 97430 67808 72275 154579 109607 106443 144706 130170 138045 149736 115249 123449 87826 118221 179466 96386 47683 88825 143102 45540 79789 114808 30803 156415 104262 85200 77786 67245 77413 81098 92811 41156 99984 82031 88927 97960 92889 103974 80063 153625 139015 114594 131754 120185 117100 200118 119846 122269 106445 99305 94685 103285 132745 92773 123537 106714 120019 137233 148922 166762 151198 118944 133716 184854 180429 131157 127324 174781 105900 123825 167255 84648 116152 122900 114427 1-METHYLADENOSINE 55430 26904 62006 29725 30086 22334 71591 48987 61529 56027 73203 54918 33113 36632 35967 29902 30675 32214 39769 32189 39634 34485 55875 28441 27910 27695 16420 22295 27468 31431 20849 31416 29581 26586 31873 33744 39468 26363 27012 27005 28317 19679 24736 43289 22497 34231 42373 17719 30969 27822 25254 18601 26191 28106 27414 25029 14356 18631 23804 26079 18900 31846 29727 33964 29912 31954 21658 19921 22985 26440 10905 20145 28472 13315 29071 25428 16872 21173 23209 21798 10754 46576 36643 32865 31108 35460 37806 31888 29753 21969 28723 26004 31261 10906 35207 30730 33186 31549 29067 2-ACETYLPYRROLIDINE 7228251 6500434 5934586 5208510 4291002 3373744 4225832 5152668 6521924 8897851 5963411 3994502 3467628 3681020 3547582 3735604 3884448 4201498 3838228 3889294 3654901 3604747 3870317 3910241 3935511 7385656 6786487 3910890 3385122 3373160 3446666 3952402 4398878 4349176 5569956 5958186 8516143 6257072 5682177 6083337 8335398 9394117 7507292 6373539 4129505 9228324 5363113 4499243 2851021 4291873 4825856 6513202 10204845 9106184 5374773 7818049 4561585 4978973 4733022 4643544 8914445 4337804 10433720 9126057 6788191 7223297 7170158 5422270 3991356 5150541 6277080 7009266 6227114 7470777 9330394 4681185 4655129 5059453 9982384 4829417 5947709 5048097 4153397 3828325 4096184 3944043 3807376 6073364 6891459 7841738 11117694 5248679 5047066 4895542 5357155 4798906 5137726 4515835 5027246 7951251 2-HYDROXY-3-METHYLBUTYRIC ACID 216413 67873 98735 65374 73611 87821 153277 73539 72083 188662 129454 74672 64225 78496 118551 106746 78833 77404 69410 165252 71429 101393 183998 71195 71088 48298 53357 60896 42050 59963 81491 136306 91362 73039 106796 48930 141276 77167 62348 89723 59318 50675 81996 112571 116145 82074 137644 29256 80029 78187 57926 102548 93029 69029 73226 74792 34019 59015 81314 44536 47108 87278 74718 107385 151372 144531 107477 89462 117118 84233 84693 72803 98037 84597 92556 52852 95322 110986 66605 83868 46931 93900 143328 119863 42845 74033 69528 139318 77367 94117 85165 145341 93727 75232 64699 60912 102997 78521 104178 66957 2-KETOBUTYRIC ACID 16801 63543 10831 91673 64120 57706 7308 14610 22689 36563 62614 29819 56506 76370 63496 62810 37364 64657 71443 84447 54397 67697 53419 46846 65221 151585 85990 126514 100848 77180 74235 66026 64889 36595 59185 54545 59993 48507 38436 57570 57494 47210 40164 32374 46407 41750 40765 46627 50762 48374 56561 44154 44528 42965 25660 68942 8868 49126 44127 50278 38763 62813 68648 64038 67089 70806 88245 73182 116059 112922 76787 82854 82032 69801 93486 62223 67316 65853 52477 74918 76587 207604 61209 69059 70353 72830 79588 67884 66788 67082 58494 64917 62225 38892 71156 47773 49254 60438 48213 65292 2-PIPERIDINONE 705924 400440 224665 5222084 850368 1268635 354036 2140234 3159349 119423 252664 627191 1606462 149401 213898 197107 3606962 117492 148333 1692769 883723 1147354 227076 233950 227528 3597261 406556 1037830 3395474 171823 112264 994811 663048 347353 436212 388018 382922 297977 513679 698451 83190 128636 260436 1377885 1441524 146414 127516 876244 210449 1213998 531692 171443 1355022 4040730 783403 87505 1218736 585939 1571270 102140 2569779 311088 115253 149261 383258 387921 114975 895060 252585 1860427 174873 174614 563311 98450 140437 905807 1056468 887513 560432 2356473 109044 1418476 1848470 1725939 1895642 288428 4917016 813826 3413388 981186 159116 2905855 94174 1236739 4052478 721492 1309595 212262 563624 451536 3-METHOXYTYROSINE 40949 39016 36757 19391 32455 25439 36722 23872 40893 30313 29115 23346 21112 30433 22877 30825 24865 23014 22654 34059 19065 26875 41759 27385 25678 18173 21617 43375 21640 23050 17116 37108 24087 14297 28399 26880 41950 26032 31962 52724 26010 17911 28042 33024 30322 15588 41170 19898 28492 19728 20475 13772 17259 28192 19130 20838 13567 23074 20659 17224 31374 21250 20197 37949 39630 38655 25460 30020 27536 19980 17283 26181 29695 13453 23243 39684 17656 22262 26324 15040 35970 24009 42894 8653 26486 27718 42855 30380 39031 11831 28299 27938 28809 32888 33835 22504 24092 19765 17494 4-HYDROXY-L-PROLINE 451944 600917 652067 435739 290498 282517 599863 348616 584860 614886 555027 477709 773319 482726 395160 499625 393910 674106 660584 269452 369580 329383 819104 365244 384938 320926 209840 362029 337912 481536 245619 279445 292428 412755 347369 471221 432408 263807 413234 273512 398562 206608 311290 491871 259116 228127 453056 232553 491931 422787 561115 156141 346878 514766 334586 224084 185876 172810 206534 283502 243841 428120 385378 534630 434599 314862 515762 275583 192420 271670 332923 114328 155559 499784 131865 210133 209428 171102 195517 307573 181736 82001 781411 419028 375361 211336 467628 267486 490775 281509 294124 207076 326476 440851 69591 435112 363692 415731 340200 221217 4-PYRIDOXIC ACID 48347 3255 11975 44441 83032 2125 106385 53633 232666 31145 79714 72528 36921 201511 27695 18723 62030 27295 9670 99042 42237 94645 49316 130589 50599 113294 26495 69706 35951 66248 32401 37002 8251 84946 16538 155028 81998 9514 21085 66859 134589 53156 10024 63662 30496 20385 45613 37497 19094 3508 78927 42764 171839 27163 23056 27250 36778 50421 39940 47173 15919 9434 6360 9700 25230 11436 17744 5365 15264 19066 7343 30326 47602 5-HYDROXY-L-TRYPTOPHAN 53308 36357 46126 34254 37073 25706 48236 37707 46410 41495 52096 40827 30586 41412 39772 32033 30192 31768 52088 44846 30586 31411 55481 37844 35775 34143 17594 43528 39205 33791 30888 38878 22733 26943 30431 34480 50556 37506 30717 32248 33802 22285 25998 37409 30516 40429 44045 27878 29087 26845 25758 21704 26419 35950 33058 36904 27237 25622 22727 22948 21790 28109 35058 32525 37443 49006 45141 28267 31103 32594 32165 18878 27668 33789 19845 25763 33235 20380 21056 35088 25033 27501 47264 46353 41353 43506 40782 33323 41671 38601 28425 41287 36827 37893 32407 38801 43681 37813 39291 35725 ACETAMINOPHEN 173065 32257 5650 5644 8444 75099 4771 1428 3934 26818 3231 12171 7330 644993 28930 709026 2363907 633393 2764 3712 38677 4090 ACETOACETIC ACID 1374061 70196 56122 18064 532285 169892 166549 85477 141906 162081 136186 156974 111621 174061 161306 105525 163158 171000 755696 134535 227717 125444 174152 112827 160227 123483 89627 147817 162603 372843 125248 525842 134353 228665 92020 178839 170438 286554 276124 140802 87823 465077 204375 1122788 195703 654652 165472 378762 446261 298671 610029 181217 247280 324824 250293 325269 247013 231145 174185 168518 139339 77347 312045 241250 275688 102802 145969 264820 110966 171997 117568 231026 335228 229650 166303 386705 148723 250092 228126 159311 308785 73450 338963 53101 68155 22057 16770 65098 234785 644167 1094607 234356 213076 154091 257475 577239 178049 304127 152534 ACETYLGLYCINE 53918 62401 26905 37991 96059 26682 102997 56461 103402 34484 49760 36429 59744 44778 42027 54825 30599 31907 56342 59884 35990 32354 56123 64377 64229 50842 60275 48554 55902 59972 34692 81254 142501 52705 53144 45177 84225 57307 43544 36447 50511 31392 37200 45511 125956 100050 102147 35430 47490 45656 54593 34877 68295 76864 49339 54657 27536 52611 47339 92093 26185 61578 70319 141824 64605 40240 114503 88002 92841 22790 248836 64425 50559 28479 48625 68550 31096 75871 100686 42975 57179 55007 77893 43822 34934 69986 44109 67897 56864 132416 70736 74376 39343 173834 40161 41593 43091 ADENINE 59256 59283 55033 52937 58685 86395 55076 44814 58065 43683 50469 65210 59215 50601 61319 71601 69013 59318 51765 57804 59336 76010 61173 75167 78521 94929 72645 66438 74714 89213 74809 66825 55664 83995 86034 106146 76343 72397 97269 102771 79588 56829 98762 111038 82254 119004 81380 98946 84813 93884 99122 106149 90366 82974 75036 94898 94179 90140 93976 85796 97617 100976 64421 56553 76639 80943 82537 83500 65874 88819 97496 75759 71926 77021 84077 76936 80907 78161 79115 72251 65516 67371 64967 70975 91591 71225 62057 91289 87446 82138 82890 95913 75094 77700 80398 73496 73747 105595 ALLOPREGNANOLONE 12896799 1742745 14964170 4375985 1616338 1590613 16800156 15140896 8976711 14874854 16759260 12108747 5103632 4413425 3578528 3737554 2487047 5273605 3579445 1534770 3475552 4327371 5596116 1430344 2186692 1685606 1685531 896350 1569261 2756100 2673398 1887365 2723707 2312522 3133481 3507016 1622813 1330401 3491145 1427855 2347962 1273285 1448185 4956516 1079484 1525643 4901016 764189 1986904 1996518 4270953 908851 1283646 2812937 2062018 1727656 1019552 952939 1317865 1591356 751792 1685868 2244552 2953152 2027360 2981939 1958755 1094749 557982 1261745 1543710 416193 784445 1515236 695889 1604198 696899 753516 915769 1093053 975926 455881 4608064 1564134 2890265 2247147 2537519 3058311 2198906 2303511 3659522 2232769 1207339 1137459 397657 2601982 1148371 1589682 1899620 1232528 AMINO FATTY ACIDS (C8H17NO2) 63240 251663 231237 97379 174529 79852 47534 154279 253644 38890 267389 114304 121712 38535 57779 88209 99041 81518 114439 82633 55115 93342 202722 160426 157969 93491 60691 58082 102937 55293 88102 112177 87019 26582 76729 58107 38227 192404 150322 55175 108868 54577 137034 364319 96769 108623 92854 90704 72945 93483 44573 53367 192277 72789 95525 40047 35136 36015 45420 65606 136427 100021 196354 164674 192408 237019 199901 42049 174061 85665 63215 52118 107024 85627 40724 68801 58133 35607 122839 91040 63508 99383 100925 76593 91180 34495 116047 83037 84893 181772 44007 21267 66694 54471 79407 46264 68505 72838 75525 76292 AZELAIC ACID 648275 528745 601043 432564 510721 534803 474484 515517 504874 538561 515479 574133 540441 513755 544750 540872 465940 548227 524345 527198 497202 670517 559785 535590 479508 568718 537969 474445 505360 559190 518255 546360 554889 533962 582328 522979 506129 540146 525929 548697 506146 542059 549192 489307 470938 539144 652170 464119 554366 542949 568522 478834 492628 485913 597761 534881 538840 558159 534586 544692 490723 516751 507161 594403 1262624 856723 470338 499578 578408 540920 558172 528844 525895 481156 520601 553413 541535 558237 539502 512324 528952 559697 555511 590653 565175 552895 567083 569082 551641 787975 647683 566873 498656 492304 539095 501133 540385 546988 542291 549268 BILIRUBIN 550368 306338 340620 542093 596028 329107 564184 295809 363785 134003 554697 160699 318509 282912 346053 712458 265399 346133 448084 321877 237614 353804 621891 326610 288794 523254 395723 226924 460884 216493 321656 325292 654556 417604 340489 440176 265215 312743 378393 462394 335690 141099 480835 446664 310161 211395 326255 313842 234350 489806 310198 415082 336644 477481 377016 429210 182398 443314 277682 433208 499545 340908 467762 384294 692211 353497 288474 755442 256150 236130 316528 270152 462958 484658 433563 146749 352897 356227 259868 306253 364091 378549 274507 512603 332769 307684 295284 283280 222389 685951 789692 272171 446436 412719 497673 650965 576902 344377 555924 284086 BILIVERDIN 3712423 1613426 1913228 3133518 3460715 1600974 2643831 2002492 668923 3423618 928553 1913167 1612802 2119351 4316092 1366359 2059120 2804638 1698668 1386099 2035597 3431605 119928 62919 3048544 2015135 1098417 1186291 113247 2368092 5326288 2674492 1857118 2271698 1459984 1622640 2219049 2987331 1787508 717704 2646500 2771591 1506670 1178476 2096004 1450502 2582723 1580079 2816252 1754285 2642213 2063366 2682814 2409512 1684474 2130907 3170236 1702865 2704696 2052970 4384665 2364163 1554395 6016527 1631317 1341704 1538802 1625330 2297653 2610873 2240434 706959 1745186 1344604 1737710 160222 2239807 1835795 3123688 1951262 1418616 1941282 1254712 1110128 4771170 6552356 1616041 2272682 2022593 2620052 4115723 3741585 82698 3117815 1618213 BUTYRYLCARNITINE 86555 114423 70011 123297 151319 86699 47426 38126 118545 38816 86404 133483 107510 276715 197459 135898 125868 107380 122443 221049 143215 197137 83801 75049 202990 43640 105849 70218 126271 128272 121893 199296 246365 164962 96531 160986 57020 90871 120807 124433 71176 150279 68066 92458 69856 102276 96862 153954 134574 130082 139661 132285 87030 64326 141899 93243 112252 288486 94380 104660 74865 79396 72484 143459 174207 143350 68858 195182 114949 151746 236662 151765 76793 104145 110231 111230 102414 97700 107188 133188 214112 307373 217743 117420 163783 68812 108714 173449 140250 159197 425479 148335 136619 123416 88221 94215 201020 165664 202212 ISOBUTYRYLCARNITINE 150546 192288 384066 178348 227785 124517 262001 272592 155075 277611 110184 121127 498510 355363 679578 359823 143489 519574 159371 96645 252817 275822 303742 162462 158070 163888 36064 77803 167037 177000 184000 87031 158617 495279 463225 92994 206463 71285 239504 102873 176233 129673 381375 122850 91577 100081 266446 115946 494243 241481 196540 87954 142205 88253 234965 282031 261683 55088 112945 93428 68925 92780 219720 83397 140303 726633 206224 104972 98040 80592 350791 114881 85888 57422 88146 58798 75063 134734 66906 111322 87623 126112 238282 82259 116679 226895 98202 114569 359174 83847 98048 223021 220874 119191 353184 62341 132631 224998 364936 68869 C16 SPHINGANINE 303944 271460 269816 484079 380350 257573 249916 439448 314552 265449 339346 278090 274896 342650 250253 300054 272793 276299 286011 320617 266326 301942 270242 307558 262608 390507 371725 265564 273686 295781 268375 497426 458532 243483 376255 285077 266673 252236 277182 303191 267007 283447 269751 248094 374400 280007 271843 472769 288189 370306 405645 280091 436544 404493 271472 463471 488545 507431 272831 412940 502651 274384 322938 300713 279181 335413 277678 279809 285613 257266 279197 273792 281315 449122 455946 269251 391606 516269 405061 268089 481200 269929 272321 300931 276456 274501 248777 268738 284075 247284 279159 339842 315425 347493 311277 258592 477504 278666 265622 269888 CAFFEINE 2978565 3920268 487323 126185 5569339 2111324 676343 53782 5895783 3865392 6743316 257476 9217853 2158176 1652244 4158773 1257622 8526373 8633681 2211509 1861155 85959 5771428 11279303 11324239 1991509 656363 559766 2692517 2943509 2098339 7564675 7915906 9803456 4975624 214476 7479169 134407 29941 3091349 168680 898673 34662 1958837 2051299 3954358 1736034 13127820 1288512 8973919 875928 3064938 615826 2763806 71081 2292781 2781107 82643 902160 3200669 1226856 5953242 948598 3841006 2008250 1559986 1919815 1061739 1388971 920707 9423008 5624947 2776039 1509017 1854954 4376732 2899988 814771 6551786 528687 4143648 2337332 650134 5819908 5045236 7236839 10800 5179849 7214616 260849 1463155 4208900 219319 223571 12856419 2739753 101235 1555944 CAR(10:1) 296978 206906 121937 186951 640349 101700 86971 60915 97192 56290 61525 76936 128004 131451 170838 136635 58006 177091 126592 330627 83046 350808 272929 197951 166365 94324 203132 91000 265147 165375 221655 299226 1059325 175225 199117 74694 387068 226725 109946 187008 142354 95773 126509 277523 209844 75971 99695 82591 74743 142151 168401 306247 79065 165564 215801 218268 37056 161103 126478 124715 97316 354653 134836 327450 630681 481228 395006 257256 370135 243316 93387 117753 364846 256813 489567 149184 599197 91139 131185 145392 141690 571562 502482 207741 158106 136189 409370 176324 123021 243856 176222 415512 222081 93103 235968 241955 391768 217659 150596 407240 CAR(10:2) 8505 37589 4622 17112 17695 1885 6848 75241 168694 53196 8130 5472 186525 4217 4744 144084 12329 9642 3291 271953 33481 17678 48743 11231 8900 4114 11024 2684 47016 8419 8340 6594 9744 5839 1665 10048 3069 1318 7713 17877 8200 3311 16516 5717 19797 1239 12710 4566 4513 1790 7242 4163 23173 CAR(10:3) 56062 29670 40856 27279 16326 19680 6754 46804 38617 39333 22186 47378 31628 16014 26635 18441 10878 43157 34426 52551 26746 46333 45866 45793 45234 27659 43295 19807 42343 36839 33888 46435 67522 14364 31454 12710 41301 71302 45087 42565 5714 18522 37013 36079 49491 20154 24086 14098 27623 27656 25405 41781 25698 22008 42452 27507 14058 18516 12226 79651 12235 52014 28332 48272 39305 31291 97738 22420 36572 19229 14393 11601 17993 28240 14879 28135 84149 27241 34122 53503 16138 37656 33933 56514 16543 17361 80261 19609 17079 13628 22201 25078 11952 45639 25080 34976 30981 13957 31574 CAR(14:0) 77990 41156 40732 39195 71048 49490 40453 23080 25792 23991 26707 28236 41991 34649 53542 42960 27964 40671 47086 89670 37995 61740 125516 22425 26157 35837 35323 17964 31125 26478 130079 39310 139668 74917 30325 33609 71103 24914 28244 50738 26305 27039 32181 59436 57468 27762 78705 26290 35045 36619 40067 67581 29978 46201 69608 38363 18661 33710 76443 41991 31686 54984 46296 58143 92624 121651 49197 38368 56919 34799 58619 37882 55538 45938 32181 34553 70768 23252 55084 43256 55010 47420 98060 55009 27255 77524 46822 54028 37117 81765 127144 137123 45293 54116 56755 94278 84450 106409 75899 53889 CAR(14:1) 123445 67997 42799 45459 251052 135424 46338 30729 48936 15518 26734 27009 59358 58948 86310 60031 21560 42121 39169 346614 26240 112335 115383 51174 50385 29532 108887 17201 60942 37361 818670 94109 296118 72062 57928 33917 83109 34417 31200 40674 40940 56251 51330 89901 135443 25652 90594 38689 23218 55697 55941 178270 28358 77861 56079 88946 30501 59861 68069 81471 80580 132516 59884 121803 305516 175734 125361 98451 88512 74931 22186 48198 139100 137659 57741 54978 224422 30508 53642 114739 62988 138070 133802 86970 48894 50972 82004 49826 37076 70438 187268 399017 58298 43135 66250 116403 213102 94338 147912 94926 CAR(16:0) 356031 258649 301734 302785 220318 269767 266543 138735 160729 164915 174050 187894 210545 188609 267238 250982 183455 207040 278191 197686 177155 321093 390641 96567 111419 226015 160802 68701 151600 143365 198852 161920 530575 323965 149079 198103 269676 111359 166879 221249 149361 92598 127419 290195 213091 110578 303294 111969 130588 191342 284983 237191 153135 245370 360319 277460 98885 152812 369934 209993 196383 249500 260526 295345 276818 372871 248815 198666 266829 166832 331734 229350 251651 195624 169914 207565 348966 121509 187153 211249 235476 278366 495735 202900 157582 358170 204773 266113 183857 427792 840517 615776 256098 254874 325814 597077 308561 841873 276735 330962 CAR(16:2) 22372 13439 10523 9808 41283 17293 9724 5449 12684 5207 5102 6000 18055 8470 10805 5639 4543 9037 11231 57809 4238 31803 22264 12791 11271 5189 15011 3074 13502 7009 71652 12344 53868 9338 8050 5750 10430 9328 7718 10398 5008 5649 7600 18266 15110 3267 12091 13242 3319 10548 8612 24043 3360 11595 16562 15565 4707 11593 10840 16282 10686 15009 9880 21331 32461 32590 19439 19339 16493 12576 4453 7969 20096 24764 11098 8596 36860 3832 9235 16035 8902 19916 17776 13930 7199 7609 13696 9601 9586 36075 53019 10160 4700 11748 21676 45098 15252 17806 13502 CAR(17:0) 8540 10454 12168 6996 9148 9718 10885 4980 9428 3887 8505 8232 9127 9824 13724 9045 9031 9676 10377 8107 13838 25640 2821 3807 7680 7990 6491 2422 7323 3916 10731 14471 4128 11724 11346 3045 10025 3856 2540 6865 10573 4965 2574 16716 5560 7446 8425 12353 10293 11764 12259 6575 12292 3157 8254 18313 5574 10482 11499 9365 12200 17003 5545 9474 15296 8072 10130 3405 4640 7874 3899 8244 5734 5822 9712 6944 3766 12754 12935 9550 2819 6598 14526 5420 11371 5248 8131 5957 16243 5711 9083 5852 9401 6574 5336 CAR(18:2) 255352 317621 299703 229895 158543 238760 166416 97175 242687 156907 138137 127120 215414 120291 164778 102816 100000 194299 205057 159896 127905 255365 394621 91334 84392 219310 126517 65127 180562 100222 133046 115625 411389 179264 101019 90545 180916 137888 144166 274930 75560 51310 88881 209063 133638 40084 148919 78522 82130 167879 153391 133940 75237 200312 661681 185146 82495 107787 225095 123546 125238 162621 150832 165667 194977 321608 210211 193798 241494 184959 347565 169292 163972 165574 74599 121959 342228 63647 207037 168990 248091 228643 258101 176441 128686 190105 133258 253147 172092 219687 785981 550017 239415 135362 340266 703880 271915 771437 126010 217623 CAR(20:1) 50550 15312 21396 18263 9609 16932 25207 17820 13508 10427 14839 14809 20872 9951 16162 9327 13137 14579 9324 34965 39078 6731 9032 16831 17120 3278 7738 16034 17258 47366 12279 8104 8568 15609 12323 11730 13105 11959 5955 8278 16784 18824 29634 4693 8167 22423 29620 20097 26382 23922 6803 12069 16741 25389 14135 22189 19860 35714 34818 23305 19386 11059 15194 12123 8459 12038 13012 11746 9453 10245 20853 5204 8851 16847 14153 24886 27380 13354 20887 9841 8018 19028 38132 30193 16254 18937 30561 18814 28156 15789 12616 CAR(20:2) 27314 17012 21506 16427 9632 15656 15725 9602 18056 9614 11873 10164 12757 11859 12067 9736 6573 12937 15412 14449 9159 20796 23026 7268 3532 12453 8449 3167 8729 6354 7964 9546 32143 10498 6634 6865 8062 8509 9144 14467 5314 3842 5916 13414 11092 11778 3909 5663 12146 10689 15358 6161 14858 34052 18909 5880 8778 14551 11056 12450 14063 13882 18294 25786 14631 12622 14196 16098 12423 14473 13268 10347 7592 8740 24030 4560 4754 9744 11235 15656 19917 9300 8541 10870 12950 13297 8868 14288 31147 26036 12900 11438 20469 28351 15970 35008 14716 10904 CAR(20:3) 317061 637344 213797 368229 462497 466057 211435 200596 170960 205621 160735 148062 407480 227585 377080 229987 173463 117050 154545 221204 245513 269663 165919 213080 125623 202448 145902 269299 123864 221227 130890 405493 527418 264896 253540 145391 143669 159915 282128 141623 390096 180278 294715 231149 254844 311426 255677 259904 118169 273241 314032 212053 86932 124017 125431 232876 220931 335165 201726 247211 352131 442078 314597 287354 306773 333172 335662 190217 209328 162525 197611 160902 209690 129236 210921 176730 282634 276983 167499 295744 406191 327269 218347 257025 295569 420486 219039 59313 95618 61021 CAR(5:1) 24786 7345 22385 11577 18670 13752 24291 14989 13653 31609 19431 16154 16098 25252 27339 25334 10709 22313 11627 24487 23000 23576 29687 10658 10582 19466 7764 6365 7978 9474 20848 15465 22403 16027 23752 9381 23592 17237 16222 11294 12694 11587 22957 15513 19559 13770 33057 6533 16401 20879 13196 39059 17973 10225 12844 13782 15219 7051 16727 6275 6604 15101 14811 9409 13057 42243 20313 7041 13764 11069 17515 10741 7800 7125 11154 11183 9942 11784 8429 11046 12879 22908 31207 14628 10304 15316 16899 11843 15829 16178 15383 26717 25212 12747 18962 10101 10504 18807 29901 15045 CAR(9:0) 9280 25419 28508 15865 34050 8394 54331 28242 34340 40846 50464 23769 29187 23669 29835 34910 18449 59394 80745 26191 33200 20640 52635 30438 47998 14829 7178 17401 35687 17475 11546 38236 54260 39372 65872 33317 37516 11831 20339 16668 33287 47361 26201 50221 9948 11697 23692 17148 41223 40771 29340 15540 28735 11586 24666 34300 11493 13940 15368 7576 22910 23024 25774 51658 28490 96369 59862 15045 37651 24555 21635 12373 3267 29080 12496 19055 23238 21208 47532 17104 55509 16976 62280 26158 7009 59644 50111 46711 24728 26946 15076 4677 11170 52279 88709 23585 25295 13667 35860 27051 CITRIC ACID 479937 32630441 241544 32886785 38915022 37678674 107590 267167 193758 185274 213638 84495 34141163 35712601 33110680 33550115 35759108 35073694 38923180 33848352 34744671 34342351 55614587 38111106 39690182 37503414 26419564 38527412 37311830 36048043 6256357 37005156 37781823 35216223 38024145 39772539 40827244 41001370 42342783 42993114 41007277 44234088 42060306 29992632 45815271 42628471 44676845 48884288 44023856 43307601 42845320 45235577 47127867 43462390 46556872 41567551 47566923 46908584 42377977 40423678 43643348 38419226 42918076 41016176 36070568 36452614 37338297 40894028 38555389 40150790 36602549 43832616 44019816 42755575 44357960 39788439 41781036 39630480 43064641 41145904 40595198 39915484 34063872 36380785 33263900 33892902 33543661 34761200 32739623 37587115 39590846 41483014 43048987 42244301 39761914 36989711 38126516 38775942 39983126 38261988 CITRULLINE 24646 15056 34817 19620 23507 33221 26807 36582 46738 39437 32262 22277 18759 30498 7946 21173 19479 28176 25626 31742 30578 21550 24572 22607 29383 16893 16545 23098 23568 27056 31454 25255 23353 29502 26635 24790 6636 13604 25852 24085 13747 17089 26218 13892 28901 27339 11849 28731 17803 27043 14103 18570 20855 26432 23306 31460 22687 20822 12870 26574 7674 25476 13363 39891 24163 19342 20044 24251 42590 18306 38064 22079 35604 19467 22803 27740 19056 23922 20933 32567 40555 28179 30246 32610 26263 24897 40047 13026 22201 23066 26081 27956 37617 21604 23504 25209 44551 22211 CREATININE 138334 170899 173465 136632 174434 189551 93968 315315 392958 139233 148726 90526 124064 231333 281425 108342 228278 103444 327484 151980 137610 161618 71766 122313 245104 141859 124428 203096 143218 169750 96831 191118 115514 178595 157415 121579 97138 179440 134485 26449 73407 153523 180333 231051 168184 169460 123334 112999 195625 119954 197656 161192 182612 238353 107954 183171 131364 161790 158548 165421 89942 184035 182114 123068 180625 171025 160938 155994 124482 163751 161130 169651 198331 86309 351376 164358 215635 157083 176310 198128 111179 142528 109047 194575 143750 183203 151539 400804 174113 245568 199187 134138 127489 190726 63057 165910 138809 60561 129638 150756 DECANOYLCARNITINE 534254 344427 128830 207545 1662540 228650 156487 86013 86294 47457 85343 81041 114700 225594 316960 331975 65772 181879 120404 441730 111374 344598 406172 162633 162544 92920 336617 102399 272805 153617 345490 408436 1482374 302662 248016 100575 633141 164378 95085 175174 309170 214462 197355 460956 334605 137190 277950 77931 105329 125369 272663 623340 133850 244077 179477 248681 54794 248735 259769 167761 191707 555307 242290 441773 1257433 740915 534873 357684 540750 363360 148463 181086 652943 476713 673919 228975 658315 138857 196171 170080 264477 761168 1147764 315974 197692 259232 532119 306828 128553 526726 240116 643552 279264 226492 236490 346655 521451 326934 326271 517847 DG(16:0/16:0/0:0) 3704795 1438620 2454728 2147373 2081485 1715705 2405092 2244775 1418603 4370846 3875275 2774998 1572217 2468292 3539117 2496407 3716076 965428 3121438 2253453 3078840 2821335 1100711 2258610 2916428 2802208 1649578 3351817 1072262 2766450 2363372 4305599 4539966 5075620 4485191 3906520 8529029 2048317 1997557 2300662 4652856 3748088 3007746 2184991 6916005 7109512 4410284 1957630 2481793 4410290 3273713 4197859 4055525 2951597 1892233 3952145 2448433 3710457 8772207 3380405 3506772 3752939 4669397 2665866 2273796 4279119 1473621 2573985 2437156 2011831 3697393 4658541 2483324 1405443 3547400 4596167 3657151 2988453 3206613 4456704 6375272 3256008 6814392 3461679 3273533 8239691 1420636 3354391 2474132 7210533 5079746 4290426 3534886 5762512 2624944 3799916 3214227 3898869 5994471 2906587 DG(24:0) 53748 47038 68097 42152 36667 41777 44652 52626 42879 87522 68204 98985 71117 114900 70515 72870 146336 51914 82936 23929 86208 41294 87226 39494 41477 46198 34843 103503 36262 104755 46212 44238 53589 77807 86893 83884 176180 77476 42739 130622 43344 55861 58399 77994 70058 174454 86852 51668 165629 88742 60532 50782 111065 45113 54145 49273 44733 55828 79356 41008 47150 82615 50972 39393 32916 120403 40943 46558 55274 42930 50555 216911 34813 43354 51269 115089 34140 57963 120735 36160 91127 32156 80565 62277 58240 184182 70635 31327 66827 76566 58484 37863 49103 81469 35239 38498 64247 51400 94462 49342 DG(30:0) 181576 162284 103881 197712 239835 115261 135345 242859 143057 456884 337234 256673 138747 253629 350604 299546 474285 95943 347174 179471 367542 123386 207233 255612 211639 341278 125307 529383 107637 248518 161832 292067 202047 521095 458914 469473 928819 187705 155365 292568 583525 743139 302500 212769 625084 1156881 257755 371379 424843 352764 231140 311459 721666 278617 103341 213869 275134 628030 1238350 248783 417091 279195 491470 106030 130483 440858 106085 321714 220482 238365 294329 774662 256126 154516 466466 318237 285194 642667 405412 420104 930158 145178 667154 480501 385307 1014633 99242 491596 389029 902709 430352 242165 402169 1066634 156395 180004 210979 448910 632629 275885 DG(30:1) 8215 15458 7309 14049 10349 4585 9012 13856 10617 22562 19842 13721 11538 33972 16631 23681 36810 6845 23724 10046 27514 5907 14585 12555 9183 17401 3570 29545 3606 18583 5846 18177 8496 21874 22780 26374 40510 13076 4280 28148 26692 27950 12672 10965 22326 34746 11300 18759 26020 13081 11295 14246 34110 11258 4793 7656 12897 38637 49117 10403 12548 14974 24221 4803 4320 25433 4292 19926 11760 14947 11438 78941 7606 7949 18602 12084 11328 26322 25591 18442 33881 5992 33578 25659 20309 59147 8629 27131 22424 27446 17039 6312 12609 71218 6194 7968 8802 18982 19702 21765 DG(32:1) 817577 981957 492172 982442 948470 595219 643026 1118874 756789 1604012 1473469 923661 609575 1492689 1303844 1422214 1700547 319442 1631715 1061755 1785974 737036 1331389 1309460 946911 1099819 331006 1756431 460586 1273384 853593 2091197 950610 1466349 1535345 1262733 3366782 557533 487685 650033 2135648 1531371 1030448 659162 2417119 2409865 961220 1126454 1135181 1395368 1010664 1612361 1707390 958272 542250 831908 978365 2087020 4070731 1112629 1196738 996555 1724453 316672 746735 1600841 428154 1204149 788279 919609 775258 2114626 895361 463091 1426070 960408 1281616 1548359 794002 1337032 1958892 582638 2178611 1936607 2163672 3795636 525969 1660907 1439320 1704152 1346936 1231591 1116631 3163903 665280 696630 676511 1507157 1325379 798621 DG(32:2) 19671 31856 26347 37139 23903 12996 21416 23508 36458 36013 43751 25019 25516 29161 26892 25579 42465 13844 34103 22103 35160 16458 22627 38165 29985 29452 11471 37051 15759 30877 17530 38704 22820 23064 36977 26103 50949 36873 15069 42784 37035 30137 31825 23977 28870 32291 19763 44385 28075 32836 19519 23102 45564 25616 24906 21231 27429 44022 61665 20199 29426 23613 40282 13691 14922 36460 14814 34947 19588 27993 15164 64818 16450 14688 35724 25748 28890 27694 30349 27659 47408 16626 46451 32997 40302 40162 21023 31290 41392 20784 32512 13434 25204 41709 22134 19480 27461 28690 24197 15364 DG(33:1) 27041 10990 46368 32168 6218 47686 36122 47620 50645 3735 23270 61341 53792 86176 72857 2244 52362 13965 50851 35468 40867 40675 24964 27218 84276 12316 98905 67045 34558 33954 61890 55797 82478 17550 14748 42146 25159 33699 49314 47390 47743 53512 227447 53440 55068 45537 40873 104885 33376 11996 165488 27045 64809 81070 121497 32929 16193 32066 29573 104107 20841 23378 28150 23508 2568 27959 33101 23119 95554 30828 132317 27616 60144 98286 153000 66396 166438 54167 10274 53063 20244 61506 27403 44106 108284 29879 19710 53679 243027 DG(33:2) 83265 76374 57196 76140 56712 43276 70116 54830 94188 85329 97431 62103 79443 88277 93896 80808 76874 42225 91748 76074 63553 76527 73370 102398 84698 52066 50215 102019 53917 92229 67306 131754 44774 82227 87914 71644 170671 4319 62044 87899 107826 95033 90917 78379 115318 79908 81623 92897 88982 93491 63950 131719 90949 60354 61099 86093 74461 147320 50861 65832 78489 123924 64329 63888 105864 40473 96449 72304 69046 43992 88155 80556 63846 62176 81171 67290 79567 108285 50251 102806 84110 83580 94543 42190 93718 120715 48861 89039 55251 76659 136628 58013 63967 67430 76026 75823 82187 DG(34:0) 1021363 446472 732731 439285 404108 494482 609820 493559 347218 933419 851831 722980 441160 782332 921095 666112 915884 304538 604949 474520 506092 616420 173685 559452 841072 561823 531280 674723 233024 673071 416181 1317940 1207945 1280860 1120509 899576 1674385 590042 547077 721043 1542702 804179 573589 864768 1713825 1381611 1315876 442994 615037 1119862 835791 760592 1362491 714715 466901 1353605 624715 672739 1943935 803536 643027 1457558 974531 703963 503099 1062521 508960 619277 777377 545387 899275 868569 579787 450175 1206161 1125329 806087 731581 869107 732539 1570118 1112395 1530656 742200 631607 1464228 412221 573674 527850 2817118 1113368 927295 1006738 1458919 813910 1104090 704246 956638 1681267 767913 DG(34:1) 6961443 4734426 4907600 6046085 5915819 3394652 6031104 8122942 5384834 11920541 10221292 5907405 5921051 9482608 9272937 7992772 8114033 2038483 9931403 9382803 9965543 10069231 4176661 6114926 4689990 6143117 1580443 4070131 3102027 5231730 5401083 10283276 6404186 7573582 9236715 4879091 12085612 3569008 3389158 3835954 6725517 4753158 4874461 3023486 10979606 6967021 8965447 3501941 6848242 8915665 8015088 8978412 7560469 5527677 3812033 5845376 5748658 8155745 12090514 4601350 4914981 5035492 7003221 3539688 6766353 11169534 2634840 4413051 3740909 4191956 3944081 5304662 4121228 3106988 6086280 6092362 5275376 5556982 3183425 4760276 7035470 3840187 18392580 10523786 12673816 19940275 4591840 8811345 7417057 11100203 10507486 6952391 6262990 7953784 3988072 5394923 4699214 6327889 6531238 2718624 DG(34:2) 4609697 3057523 3171770 4456107 2779452 2476028 2973302 3248278 4603471 5934023 6610767 4073808 3273827 5310607 4948427 3587770 3903390 1534163 6386844 4965673 4196688 5612963 5158956 5400141 4023870 2976501 1165456 3821646 2869195 5105011 4134753 7263855 3723840 3724376 5551035 2552011 7935587 4073704 2534706 3114377 4329414 2947037 3313506 1888909 6946528 3812070 3720806 3369478 3221703 5425395 3722694 5032448 4077697 2889435 3008576 3526260 2734050 3962155 6452872 2791382 3028163 3435720 4532896 2568079 4225295 4565244 1737022 3636677 2672573 3208176 1888163 3966741 2228537 1886990 4113614 3350552 4334340 2739063 2417379 2935149 4137075 2701106 6978562 4408762 7258240 5955200 1742215 3559375 4252754 2870090 6589469 3340374 3986672 3672784 2841349 3182893 3410465 3328550 2853783 2411849 DG(35:1) 353929 188670 234526 254600 143760 186339 298577 274041 202677 322865 334304 222098 192637 373809 369838 342606 242429 92522 197919 287453 212037 361975 28245 160862 201762 166257 147396 168493 62638 208425 119879 476070 380593 411733 355836 195241 561911 169935 185662 200533 451657 183294 219923 277500 428503 166027 439493 109999 148716 313744 321894 302299 422677 244854 148671 390941 202534 178143 339495 236211 159909 373749 437326 234355 228456 480867 119031 218469 268105 160832 158487 234305 150116 85936 274449 287604 195829 132333 182155 167850 324694 358335 609338 319794 234746 484718 260305 226481 220046 432557 276956 269091 189777 432490 269979 366210 199584 222700 406176 240420 DG(35:2) 434001 387530 408920 622358 257742 201419 395293 459003 343202 408329 586564 109697 302404 581050 510401 634034 613250 209556 420118 497636 456781 679978 260167 331218 394308 329477 336380 289160 173724 325402 250888 968530 638561 616250 558779 412580 906906 248728 271571 231598 606294 228301 421679 511173 623093 259718 531780 208324 268450 435773 501976 696236 622949 468244 333147 539120 372696 420100 649557 395417 303331 532992 803419 270708 539706 701710 310489 409184 475205 345125 249870 389022 265678 111882 373783 345217 380364 240360 211539 385047 522101 487324 1031778 432869 423178 783113 374182 396277 439644 471439 413116 355064 302494 754877 458386 457011 349106 363611 484520 304543 DG(35:3) 74170 132412 71854 125015 79566 56853 56891 87402 128778 91984 144803 66501 59195 142472 94816 112519 124394 40396 137676 154670 105805 128978 171406 174296 116102 67881 41821 126664 81073 138278 99238 286710 89329 80864 102186 72889 205574 78612 47725 63879 125675 62792 101500 92343 150770 69274 63044 83740 63207 117158 85419 135577 131472 100393 82419 84270 78770 119092 174322 95778 98467 114007 146290 52216 97095 128848 53950 133441 105494 88140 36550 103151 74889 44170 118284 69023 143350 85142 59224 77970 112520 82162 140187 115893 185117 119143 49407 102005 125979 47624 108842 74460 70246 152347 86585 70581 81538 96687 68977 51604 DG(36:1) 2326791 1980760 2243575 1415522 981451 1862931 1916109 1607651 1144344 2378053 1992489 2193928 1455560 2863012 2554985 2488098 2436744 901368 1708610 2162985 1623307 2566863 186267 1428448 1986307 1537642 1360763 1356878 488594 1742815 1078553 3550443 2633702 2283156 2935463 1330080 3236679 1669148 1315911 1563414 3568993 1266531 1401934 1981008 3578929 1839104 2882717 631570 1227509 2428115 2482366 2243451 2650092 1303261 1117929 2684884 1479879 1130958 2882690 2272683 1396514 3939265 2364494 1765435 1898812 2870287 1261937 1443773 1893420 1406238 1331870 1972185 1214713 1066551 2714956 2648296 1882516 1361995 1525617 1485338 2708055 3156788 3961898 2299630 2634010 3144378 2003976 1686305 1650250 5623516 1969775 1911505 1770794 2726228 2129753 2907913 1523268 1832961 2205855 1669212 DG(36:2) 17495449 22403578 15023673 15549561 8816025 13403982 16760799 18082191 12037376 14879180 14995092 13408827 11734995 27132788 16204614 17842870 16323729 8602584 13124858 17814397 14361588 24617032 4833019 12258974 14404984 16369643 11344986 9207286 7229725 14424864 16342675 31582157 20065926 14035981 20804888 9406340 23159439 12313691 10435339 9016429 23435435 8782872 15867657 13567306 24757134 10253294 19438014 6922192 10203924 16405813 26120871 23106830 10547079 11806584 14312115 20569948 13688733 12407678 19225590 19017097 11653345 22991058 22381951 14225652 25373833 19074846 12871716 14474771 12709203 13734115 8008526 14246705 9040567 8687764 14364360 16083860 18395265 8970511 8359523 14421154 15535560 21897119 20878582 14433492 18282213 17810241 12901411 11597893 11198479 18898400 17219628 16998249 12661802 15878983 16441882 20408347 12758741 15757512 12575505 11083350 DG(36:3) 23379516 29351424 28831451 29415575 13696614 14639821 23942028 19282685 22343382 21119292 28270175 20434228 19040231 29834800 22375216 22478956 23809957 15594357 23678725 26567597 20113902 36389930 12105172 20960597 23847742 19513365 13942263 14328891 15586906 24016065 22443672 42678251 27461972 16424166 25648884 12815769 31430124 23973893 16680474 19199964 22980341 11253973 23116960 21681309 28200855 12786700 23215681 11474968 15326693 24660159 28685227 29271856 14117257 19806085 25497443 27191715 17936438 16436633 24715729 24607358 19006729 31186450 30668647 24519676 30293676 27664088 18211832 23190664 19200864 21270283 10342579 21716793 13481628 13816523 22933413 22511572 31437299 10723206 14055406 23521740 21669459 30844721 29658413 16416603 29517528 20312175 17935518 17396048 18920284 17059247 29736582 21515316 19774293 16596988 24076871 29382627 25144871 22441216 14077066 16431655 DG(36:4) 1419589 3591568 2486921 1399394 944120 1095573 1240276 664579 3881812 774854 1291118 1306678 1690882 1846023 931849 1031590 1136411 1453886 1584746 2092605 960933 2667392 2537614 4072388 2956003 919975 1231999 1871148 2824118 2531272 3200474 4626951 776012 361071 1246804 492512 1856766 5791325 1412773 2676887 969645 882852 1908079 1556513 2736187 681295 934950 1531445 1443094 1610484 1298295 1005520 772367 1800546 3137030 1222381 1334238 909593 959874 1000124 1751180 1836436 1945965 2911412 1932791 1219133 1104951 2973558 1380612 2427741 399961 1384481 990963 1573252 1713808 1428643 4323562 719355 1211134 2030669 1479335 1574392 627072 726760 2984265 242852 705572 1198438 1547334 307306 1498682 1183869 1954978 816789 1587118 1377373 1700189 1666879 373938 873481 DG(37:3) 68032 96029 82754 122830 55266 40835 70568 63485 77830 58643 120306 37079 75576 105188 115337 91002 101340 34564 96000 86733 86443 159200 27746 82532 73207 44477 35930 33476 54554 33990 178856 102936 85252 92772 44797 135634 57470 46310 55991 75491 37029 72957 62976 84103 41145 92193 20953 48821 92086 69681 88789 94221 72525 54215 104510 41041 44966 89108 56945 27531 83276 114011 58751 88750 139960 51347 55673 71443 67244 29406 59244 43712 19409 69616 59468 72504 42332 49785 49154 69740 68641 177207 46617 67557 144263 71595 80201 52470 54122 92183 38149 60484 55560 76354 74573 74259 51257 83437 43887 DG(38:3) 1544912 2044776 1516300 1751371 622910 1003823 1785008 1108686 1073165 1123307 1583846 643500 1037759 1858305 1900869 1318722 1196274 948686 1062491 1771576 943963 2623228 210544 954085 1394756 796321 707718 432379 649697 1209441 727068 3112613 1436211 697575 1332738 669528 1916015 1124050 690392 851907 1487049 502712 1289702 1267800 1501720 733050 1134044 332233 526808 962979 1559266 1770836 513796 1045148 1491612 2357270 753861 787642 1480435 1406057 731842 2833835 2199628 1286134 1962197 1508013 1107559 1177030 836672 1286284 370095 1283452 765484 507849 1372079 901782 1655866 478475 505542 884104 1020534 1908806 1191243 972225 1408974 899297 1237677 1041085 818951 1610349 1573637 857639 845254 911822 1740426 1740793 1378889 992665 918824 849916 DG(38:4) 1049499 1670491 1598329 2228100 732951 848590 1467102 1130980 1058430 1279365 1976261 592013 1156746 1472521 1802169 912590 1325612 889344 1648953 2004711 1209779 2459200 423160 1088713 1182362 916689 231908 478610 851153 1175172 701089 2789338 1053884 867597 1046583 645506 1554956 977236 606724 712242 820185 554165 998444 918403 1043445 489564 825228 355598 640467 1104054 1304899 1929010 597507 1161251 1450912 1401791 679948 965155 1542608 1172969 852128 1802701 1815432 873696 1211435 1311206 867300 1110757 657337 1185692 407734 1146152 858217 273699 1249384 937191 1541947 522855 395968 1184742 792558 1243848 2227294 867781 1816300 1986595 1071698 1141923 938559 794615 1603340 667227 711982 731985 1220983 1212405 1443672 872126 565537 631113 DG(38:5) 2056266 2343564 2427075 3212212 2281807 1941671 2730514 2130436 1162672 4122619 2653436 2112405 1723646 2136386 4117767 2697154 1499311 2410669 3245621 3148767 1673927 5100050 2421392 1720090 1801859 2912001 1727149 2868910 1612216 2772734 3415157 4783210 3776613 1910843 4516429 2068764 2980448 1363755 2346462 1473075 2669734 1704736 1594028 2355099 3231380 2789472 2960880 1078377 2009801 2150108 3076926 2454547 1330503 2825544 1488628 1419057 2424731 1645673 2206005 2155737 2467878 2254855 2886721 2600092 2364929 3185651 1997549 3264054 2829809 2381291 2290680 2150012 2313169 832363 3898867 2070713 2196169 2357053 1583487 5567137 3107656 3444845 2938925 2108715 3537820 2689860 815956 3157016 2088211 1612225 4793583 3580596 1461295 2398763 1203370 4135106 2482069 3339185 1488350 1532188 DG(38:6) 524529 786156 609738 901010 827617 662680 598208 519462 578313 1235578 865273 772141 561083 523046 979052 501077 423642 862989 1033509 993680 387475 1514824 1545427 1018120 773766 802851 930546 1714691 761499 1177949 1558666 1434879 922168 507551 1245995 620369 1030576 678687 817962 783207 890376 703506 552588 707935 1170365 966816 509004 695583 780518 813368 645122 461524 451334 891659 574343 399472 847917 588160 815785 620015 1108733 795008 761355 815328 494165 641849 506275 1796502 941708 912744 550920 751092 704386 319143 1286105 596806 885035 1004960 637989 2018638 1239204 886584 572789 643149 1241519 455568 116567 952803 751134 254062 1545843 964575 532733 562415 322981 1220783 1072492 1209761 356371 594408 DG(40:5) 355194 600144 321593 688893 254622 395637 365847 235848 220629 435310 610505 341785 203235 265735 554077 439511 404261 294121 319718 409138 365209 537429 147931 242504 236444 329955 201081 239595 150076 380667 256746 712327 660703 503169 664674 237774 726066 188364 307498 211150 454166 345732 206298 305960 599407 266436 269817 102942 257873 235624 600904 574077 212730 578445 242267 335156 388061 330875 743223 499461 501522 472885 864671 401259 388624 333189 271616 689556 384048 313696 172064 640880 417614 78366 732262 446466 290020 422222 220645 944360 609101 729692 900492 388552 440103 768849 80946 325530 434819 211218 717561 370820 336186 197838 164853 579535 651556 543460 428769 257920 D-GLUCOSE 218943 2105839 184504 2237772 2215196 1405228 182709 228213 127318 189843 265380 159979 1662619 1651246 1576430 1864859 2157807 1535262 2323645 2034942 2308501 1982916 2057858 1641565 1600857 1933867 1803803 931582 1407630 1591510 1746805 1810985 1894601 1937347 1913494 2208332 1825552 1931210 1906612 1595722 1888427 1974297 1364678 2348948 1672796 1659607 2400503 1842571 2486753 1982555 1873022 2156531 2244659 2524781 1830347 2133173 1918910 1959225 2314837 2524203 2540926 1848360 1840284 1983939 1905797 2195232 1820973 2428834 1449474 1457713 2099425 2600912 2426675 1892339 2721722 2210469 2512358 2608270 2220499 2348097 2219039 2245608 2061895 1938286 2361854 1044041 1859182 1985950 2000398 1879199 1773102 2236121 2278305 1938045 2712704 1992070 2055339 2011162 2100601 2011329 D-GLUCURONIC ACID 79699 2468 68801 94162 61699 2521 1423 1964 73988 76328 70180 82817 66151 67782 71819 84439 71564 77845 74876 79165 78854 91587 57963 100791 79703 76202 79365 79485 67800 56866 59570 73432 54849 64098 55047 76763 77111 62379 42744 70126 55047 62909 58820 70736 71243 59109 62889 59703 62795 75245 72013 85026 73796 70702 68060 53780 67742 82458 56381 71029 48821 87350 86847 128525 106017 91899 104965 108205 73323 120629 79389 72028 72470 56277 66346 58104 133894 78623 76716 90197 90949 112968 116589 47439 101502 59230 83710 62419 57766 83747 60365 73430 63384 58491 68159 DI(2-ETHYLHEXYL)PHTHALATE 1722438 2492015 1799925 1315745 1443538 1145804 1634810 1414529 1015233 1391099 1885254 1336971 1616183 923825 898019 840771 793549 763407 865633 776060 913047 1125349 1560432 635715 780542 1054077 707305 856017 776668 696950 816060 1229590 1273541 1018630 1043406 942397 712476 800613 710536 694988 683407 709681 703640 839947 792964 819898 1102872 767658 563175 800502 1074089 852665 837333 868753 818615 933560 925854 574416 849380 497446 429648 614782 754535 559158 872126 1150540 1085083 1027936 1486189 1015953 1133797 993058 1064737 934977 1035688 625201 549566 554948 572764 561003 497022 568126 1368405 1129613 1093889 1246827 1015890 1226125 1064107 1262718 959633 1058801 755136 1125613 529284 587335 451255 557672 485896 680180 DICARBOXYLIC ACIDS (C7H12O4) 10332 8001 5729 10188 10702 6523 11417 11054 13882 8610 12449 5182 5734 6716 4654 9104 13106 6614 9691 10968 7640 8886 8811 11227 13938 7552 7512 1248 6451 2016 7251 1936 4007 2359 10448 3720 11007 7672 6221 7715 4537 DL-LACTIC ACID 3189225 82512 2930083 365063 111591 177417 2526268 2636387 3266870 3217836 6684 2746270 94883 108542 21879 46429 49053 224601 118542 156160 319956 253506 102528 89432 84824 275156 464348 259438 245157 389472 41129 269437 60478 194533 194913 157351 140531 108927 94790 121530 35794 92332 73131 25946 81631 134777 88852 72324 85700 84301 97860 69292 100200 122561 52697 190351 83364 75500 78953 136453 86603 285262 164357 133970 128825 101310 50318 30146 351058 210611 153115 162259 180999 128482 132935 244584 8404 176106 84610 199311 39357 135957 44270 130469 61340 66156 287978 138766 196992 72114 153556 115360 68814 111150 295373 195214 186605 50639 125358 119894 DODECANOYLCARNITINE 106554 76480 42680 61812 421499 98162 60752 28228 38645 22044 38116 31559 65935 80986 119237 76345 38402 68080 59705 227544 53289 126383 153600 68471 54543 33373 73576 22896 73117 69783 409160 97957 355206 95428 73549 47689 147761 42227 38310 60842 68372 70438 60612 119491 112507 61197 139927 38046 55091 50442 70999 177361 39337 64773 58446 91006 24715 66435 87579 69235 71113 159547 67959 121896 315164 218777 127914 113304 113971 86562 36041 73026 146403 145046 79173 74402 160787 43975 93291 74870 76999 146492 232897 106344 61393 94089 100093 95517 60563 141044 130823 225783 77287 74379 73171 89289 187360 83379 159292 123054 D-RIBOSE 35389 351108 37900 379968 335389 325109 25347 55299 59934 45469 85037 99445 354507 365638 312083 370396 373828 368375 349303 420348 314802 387841 648179 409976 376768 273464 310016 596488 583689 331714 394059 415566 347591 263194 291281 283843 283399 296251 283589 327325 370856 344678 240479 259091 404717 317429 324451 397097 399213 339415 395401 289628 382051 409964 278568 349750 430374 471697 343953 389855 322573 418887 399026 328369 330900 315724 417637 408994 560120 482646 326220 424116 656310 380349 580459 441369 408923 403126 356573 383806 370144 545208 382722 409698 482097 428712 590575 414477 347246 439767 274836 362039 336410 314541 362074 288060 338484 242776 301643 418308 FA(10:0) 8928 21247 14642 16995 21112 39989 13041 29203 62463 219325 40899 4789 20538 12570 134544 11755 15655 10472 36638 15641 49242 11918 7616 8394 12115 45513 51067 15387 38168 201115 5055 13518 9351 3524 12508 13566 178749 11268 5138 6412 122459 13324 7429 8902 111433 11637 112170 13289 4812 5257 104635 215000 158729 5216 149457 159972 78521 129699 170348 10750 343743 176486 6643 24898 36165 14211 26523 61253 3467 30888 10285 88587 25945 17577 15624 9355 53858 9725 11294 21056 18994 16136 4106 20500 43179 54798 13831 23027 8506 10460 4758 10947 148093 12071 10272 14236 15345 18171 FA(12:0(OH)) 575326 601833 643177 553751 598805 569670 611128 595298 606794 580227 549497 630035 579177 563851 628676 598888 620634 597126 567182 608863 611107 602001 583231 509890 593103 630031 583148 637509 592093 599698 602232 553098 559275 614413 574823 553041 580096 625631 571391 622647 575320 630780 591349 589644 550875 558346 553410 604500 621044 557411 586949 626463 610435 545399 560778 607240 589463 550748 594054 589499 518749 586035 531737 579990 629299 604759 642153 628210 634113 611933 604745 592494 581003 530922 549823 631023 542003 568671 540714 629296 589858 611442 608692 573329 607209 646902 680995 590473 626188 638694 648748 536430 524239 624313 578981 622789 561012 583416 568059 597407 FA(4:0(OH)) 7206519 707728 591781 281084 864122 3051927 1062735 761806 1731214 711925 486105 709221 618820 467541 1014380 683712 505550 316630 417259 4176292 606133 1475127 608325 555180 543098 403786 916175 310881 861427 540047 918124 1229579 3025153 890455 552768 430826 496756 542120 385596 400741 287821 284088 647600 681517 5425903 803067 782845 211092 709386 1083714 647539 2645188 533910 649644 633822 511286 336690 861694 977944 727703 480870 509537 129672 1101143 2034736 1934306 748362 1015021 1218743 643109 495113 471079 1570968 2451080 758025 352994 2185772 662538 860370 967907 714789 1205731 808362 1413376 329790 600667 873331 619463 613464 689233 2170326 4850742 814797 597137 367639 1312215 3689940 754007 1305297 382878 FA(6:0) 486376 308479 651624 493096 476982 250935 713421 622297 393143 296399 567317 486521 526666 509420 708508 667527 573080 479193 420442 472174 429493 597023 1389503 351236 1193573 378585 364002 257114 325674 393881 322400 384888 436159 398196 243413 372199 367635 366339 278168 702865 391380 249658 240177 780926 243836 427055 309078 452620 577022 457243 339428 304358 628521 399152 328796 371872 342531 498780 222728 251347 218065 263754 262366 276639 263162 401684 537732 333328 317680 453768 393744 266545 479558 219774 237329 332911 267177 339986 208543 427535 525758 471983 581227 644527 425983 298476 311059 446839 335904 520358 431407 469022 476496 343130 313669 257842 348707 213769 FA(8:0) 4401991 1482204 4297515 2660014 591885 3935644 688049 1061917 1103705 1403137 794219 3461374 976376 688111 3750335 3139553 3608330 3135189 669729 492152 1184201 2221000 1447659 864873 1632602 3832771 602652 3043510 1309481 1620251 1677733 3016970 2113159 1410154 561657 2831442 1833844 1402754 1472759 3761090 3182100 1511670 2059307 1930062 810338 2634003 1727427 635672 1139176 810233 3108459 1344801 951929 805812 1955213 2271572 2999888 729763 1362283 535440 652091 4316326 2028192 2277407 1245125 2434425 3945122 1190687 2781566 851901 2916708 3314265 1420140 726907 635905 3844983 3263020 470020 561155 3336795 728045 3369435 1573467 1366112 1695825 4304542 3531968 829916 2074315 4783158 1943290 689518 793532 1871955 3194806 2941391 2263508 1240776 1235236 1846386 FA(8:1(Ke)) 136963 59345 150413 63801 60016 68229 141958 145327 137836 157818 151515 146435 72858 81712 62532 83733 71893 75206 83557 55184 75419 61561 66066 66277 70387 44596 35628 43485 43981 74088 56325 47706 63399 62482 61512 74332 70793 70195 83332 68632 84118 62250 76755 99808 57442 73194 88462 55228 70711 76996 87537 48297 74742 77771 79712 70731 41534 58656 63104 70391 55399 66672 79992 73180 57169 64059 64721 46257 19217 40380 47420 14992 37720 86715 19606 55047 38320 30420 53627 34049 49403 5397 71909 53968 66854 58185 63376 65626 57927 59715 106725 64253 48864 63946 11529 86565 70680 75715 68419 49901 FUMARIC ACID 14935 3391360 35644 2946616 4375319 4012884 16402 40137 10777 20862 7443 3719171 2329730 2954888 3320030 2729419 3445573 2930295 3233377 3889315 3321271 6006207 4710340 4890880 4116921 2141721 4617395 3738506 3628240 4782461 3957627 4288233 3577094 2866154 3793455 4516209 5200760 4876812 6116191 4133229 5375996 4711601 2951424 5930440 5270991 5855485 6239515 5509810 5489405 5656071 5483294 6361186 5539407 6041855 4956874 6609440 6453850 5510660 5185265 5584716 3011082 5034663 4285617 2696476 3640676 3803780 4080167 4464752 4808733 4316464 5256491 5442447 4733304 5269986 4515608 5044705 5061590 4144898 4446475 4149877 5145439 3626661 2954415 4437342 4010156 3937083 3614415 3537373 4818203 4238843 5284300 5798040 5623885 5600935 4167748 4865893 4112647 4969710 4397407 GAMMA-BUTYROLACTONE 4689655 230222 259627 98101 345731 1271316 468189 267813 615671 278083 181499 281552 240024 193462 342987 298462 168319 116616 142269 2126467 230657 636761 333542 229111 222228 133854 302452 90952 305875 188767 332128 448396 1363042 307161 218924 135136 177449 168352 138739 176041 109093 84031 227011 259389 2697204 253891 312952 55068 259073 373679 223985 999277 173459 214107 229758 190077 104402 307826 324372 243995 166248 169750 73933 340160 838210 748752 295218 375881 468013 224972 202389 177100 571600 995233 296836 122719 897361 242340 315408 365171 269322 461082 343625 575426 133874 234509 306137 222696 241455 294103 871670 2686486 330492 209495 137315 513023 1726798 297252 522961 129083 GLUCONIC ACID 81221 61824 40951 79161 54148 51262 57191 67597 69095 74752 61720 84196 69366 71298 134481 155214 158875 145114 86932 172470 197041 77581 100553 105601 71833 53162 49747 53857 62253 78836 57484 109054 64865 77027 47834 69049 88124 53194 104916 79326 70298 61662 69743 86093 98879 67198 65621 106938 126612 111459 101738 70400 76015 162238 64912 70750 61719 78736 98164 229350 148518 233885 154476 282178 86290 283471 109775 96856 123657 99451 93685 85103 229672 64392 66084 72632 78104 79191 64184 278709 97972 80201 75080 61744 84194 78033 56772 46845 59414 90889 GLUTAMYLPHENYLALANINE 67168 35606 123858 35353 62142 39101 71498 65554 81687 90069 74529 72574 64538 51815 68200 71475 47243 64186 70384 49992 70901 102328 131719 61206 58557 36168 26264 33073 43034 56311 55858 58340 55385 54446 71306 37527 67935 40179 54241 67234 48845 27368 53338 51374 41810 51544 65889 36752 73764 54146 46676 33051 35633 35176 50090 41446 34341 36012 35926 39064 42563 57875 36655 44699 54214 71150 52161 40679 51218 37242 60555 34820 40300 57360 43308 40129 56206 40267 43998 43544 40435 52211 99673 60045 60870 55447 45749 68552 62761 48792 41307 50749 51633 46958 53919 40316 48822 52394 60800 41363 GLUTARYLCARNITINE 66565 185927 68233 222245 554257 310109 57083 64701 52809 108437 78668 65158 487884 424124 257306 535060 271627 354372 334245 481631 440630 520970 342174 487959 325851 304309 275392 132604 270257 318826 269569 277922 362120 291381 368185 340936 134957 98314 189418 236687 194144 130020 128215 377919 193779 190340 235625 45795 276319 139186 160271 156819 136384 114427 180963 258177 75099 221513 176512 208550 327754 349257 241265 180008 431073 392918 358756 411818 282772 248570 437953 218089 290817 398984 193611 377993 371604 335690 277351 342164 346823 275857 486090 474353 593361 485976 364407 427012 551748 206140 179737 356393 292241 255543 252118 436690 310092 437723 449217 284525 GLYCOCHENODEOXYCHOLIC ACID 434663 361653 337350 119430 222609 577218 41728 148556 222383 551023 3653575 303646 833347 50866 8389 829282 259720 183847 1014079 300076 249096 171681 2037183 622517 460901 193008 34911 133874 782495 744321 334352 290397 152943 1651432 633296 211030 406620 311978 237803 549553 1100117 189977 62322 301454 62963 566856 764966 970180 234445 168396 175862 180287 351800 345450 208019 72270 235808 344992 4703 148346 582806 302605 102576 113724 120837 111307 652676 247099 570006 51164 278729 806734 436273 456345 172679 452510 67193 519296 249904 27460 67197 342829 255606 347856 59399 40512 90240 213487 240467 314017 331649 140806 74925 375086 53725 75501 GUANINE 288999 355745 254965 346350 329852 322908 379651 200469 241035 205161 301638 187298 554987 316496 310397 467367 308403 472217 357726 355294 434879 449500 567390 509421 531212 293870 136412 188111 442493 332890 241578 420737 325409 347155 396811 304771 358446 213418 311637 507388 251083 86119 226558 359290 105663 187179 349433 75784 380434 247612 235149 206658 158531 214625 211943 226535 78780 236631 243381 257543 298557 273503 271760 189299 351579 340057 331184 322472 337610 309502 513734 299117 375463 330531 314848 273189 291477 415313 263855 339715 312612 300064 385907 399054 429889 391496 303320 390316 450679 469968 396048 280639 481524 295159 362361 427603 249778 330331 351883 294846 HEXANOYLCARNITINE 126109 36624 35536 41800 137690 60074 11468 24235 37569 36347 45507 76082 20205 47026 41401 107386 33254 63442 87803 33501 32391 33930 43961 33522 40948 41240 59776 67891 210816 84572 53630 24154 85293 30277 22845 45433 45045 23593 52778 64447 59368 22841 48195 25578 33442 39554 45937 104343 33791 45633 34936 53233 18911 56650 69035 31557 40114 61781 32863 49692 125811 114056 72364 40426 86667 66496 43334 28875 99021 54124 90670 35812 110175 32448 43146 38043 51780 154685 136150 82087 35575 49593 76084 32997 41195 79741 71327 153809 71411 60325 47591 73014 75187 78682 57335 90497 HYDROXYPROPIONIC ACID 3189225 513775 2795880 245711 164944 82150 2527388 2700047 3258058 3217836 3509620 2746270 367439 284509 103645 261874 147835 104382 263957 239320 319956 176953 207266 156770 125920 203261 342200 67143 264764 359469 83478 234884 55731 214786 194913 164845 111803 99089 80000 36769 58650 53569 52430 220200 41875 75283 88239 40304 89243 127440 72220 133342 93101 103633 90011 73095 34152 86211 131368 115541 62102 65970 57475 39382 239520 91677 96964 94643 77531 150530 60760 33028 120948 91551 69155 40957 13442 123076 89413 66748 94045 33208 377253 286655 507357 73642 167082 410948 348325 53918 213970 131451 140446 42397 50695 117523 132424 141462 112036 77792 HYPOXANTHINE 1364681 1260307 1773549 1568246 606194 2097966 863243 1290990 1579337 1572240 2284259 2307779 457723 257168 573568 311393 266943 442786 445849 386174 382154 722851 595797 251649 254819 1427464 473839 305244 556336 428111 205007 355864 524280 549527 257816 458547 521653 569654 488472 916774 367988 304998 315729 624376 765924 342138 438548 199971 257162 326418 326383 507532 395992 607634 1399552 576227 192625 531266 629192 375124 293724 194929 338274 222139 427448 474796 283215 869472 382230 608401 1196931 376559 315136 327736 228982 502918 1116675 419492 789102 777998 1379431 578356 1202039 1685538 5159219 4082731 7999936 4309146 5480170 5762084 7208662 4738861 4225804 5103211 3436992 3829064 352511 4896758 764180 3586678 INDOLE 866914 884295 1319858 1098013 580437 987857 746334 1205306 684928 1027901 1133504 1064844 917550 704859 1207302 1020083 778806 1022343 1155428 615115 1041274 1065424 1529673 977435 986588 770969 418626 763192 787549 807399 830777 469492 899155 1248802 1280433 772985 918708 651979 1157393 882166 880469 570063 965759 655083 932498 707501 1256827 369915 1187002 767956 1033437 754581 520370 771501 1173589 813352 1268858 495288 637803 822517 538821 733981 744017 765457 523079 658197 557210 437663 502069 656548 969524 678584 571793 1236126 357391 685351 790982 499454 647084 873467 662442 989488 864963 876164 779153 680535 745049 636836 1064278 795124 812239 539618 868565 668188 881356 686394 940701 813975 782931 725189 INDOLE-3-METHYL ACETATE 131964 166750 262305 161805 175443 268040 120198 164205 192621 604103 285246 398682 214015 194517 502271 407535 358109 INOSINE 9558 75195 1466 45374 2978 83961 27639 9462 11723 6839 9050 4048 11420 6849 40496 4764 4891 10479 13082 2447 3539 4649 14114 15659 8272 9027 12352 11423 14079 6160 8990 5810 8197 6520 1783 8004 44698 10478 9002 27455 34071 14384 17113 6157 9186 7839 8817 9576 9333 10492 10370 12047 10048 12796 21528 9148 55010 13916 14457 10686 239242 69467 921367 37117 588452 1334075 845962 521292 711821 992869 705256 203820 13604 160569 20477 322906 ISOBUTYRIC ACID 75533 111823 32583 154194 108730 119350 29612 35272 27868 32513 35610 32201 145854 159627 136029 128731 138381 114291 138910 178762 123727 155589 301696 124620 97967 139735 120194 194535 203074 122539 136061 133283 124941 113554 112483 107903 105491 108981 106386 106206 86520 85833 81618 101861 157178 86528 121270 92493 118877 115768 140047 95994 111279 115905 99354 125623 117019 96899 101890 103697 83882 103376 112320 136088 128997 132741 132637 155218 247433 222048 115155 127841 141467 133698 146410 118333 125576 127663 132976 129109 117679 154846 135269 150843 127245 131052 149862 139942 120165 137262 111018 162687 100838 99446 125079 108368 124399 118292 118918 114014 ISOCITRIC ACID 448179 24069992 188950 20777390 26860821 24174596 295106 250892 344065 189161 417150 220059 25131155 24147131 22022919 20533645 24078219 20107158 26610316 24809994 24927642 21728229 36236893 28170958 27193151 24098413 16351436 27205227 24914754 24579390 28180501 24348053 24737071 24733225 24390263 25583057 27494746 32857022 28750627 27818450 25908377 32712686 30154039 17975138 33304660 27595915 31645961 36092189 31477491 35151564 31980507 33723273 34072574 36323527 34126557 27667866 35730478 37051382 33556552 29793166 29987488 24642183 27337475 29169708 24780485 24700897 24704351 27379480 25922790 28699850 24710664 26422449 29779299 27802641 28784677 23681859 28251391 25855857 31096654 27124146 28173087 26164904 26920527 24490637 7951564 22554134 24988453 25475200 21290640 24880989 28121886 31094281 32230327 30893152 23752618 25258282 28083047 27938916 25124599 25880780 ISOLEUCYL-ISOLEUCINE 1877045 1682367 1415388 1057710 777401 527588 754213 1018643 1587084 2766620 1339108 716226 578256 600582 613299 609816 676681 835192 638165 649856 639583 640404 673310 676519 731259 2017277 1711029 717242 575561 525659 552853 685491 812948 847638 1188313 1375600 2752504 1522023 1252493 1455926 2505263 3283165 2178887 1546336 718281 2977420 1157833 842192 409854 779681 956184 1755102 3587180 2902589 1159901 2269239 851506 989278 959614 890541 2729662 885540 3683148 2989983 1813511 1959998 2030495 1188206 780758 1151057 1596302 1817901 1538318 1995143 2939968 1021307 919216 1039271 3306281 1060670 1384662 1110252 816917 656832 718221 692762 712896 1421938 1842817 2402313 4229593 1098734 1052279 980768 1155639 1017083 1087433 853517 1047797 2442121 ISOLEUCYL-VALINE 37849 24862 2770 767492 87182 157016 13756 446678 49835 2561 3733 36438 16347 15201 9358 11515 2633 1263 1242 3647 2347 1984 2778 9190 4051 1976 1835 5842 2826 ISOVALERYLCARNITINE 72368 44854 135465 70170 58702 48281 87141 70126 53583 102384 93017 92608 106166 94241 110911 116897 54927 139451 51336 79641 72801 76214 158565 71079 70470 39363 26145 26158 41718 51725 79345 60819 83152 77256 98571 46851 80555 45885 74219 66542 48885 36603 113078 59439 36435 49646 97145 28715 96629 51519 53530 49081 49384 38553 66678 52164 44641 31548 49011 37724 32433 46232 49389 35136 53383 132596 76291 15814 76213 42386 73837 41869 48573 33298 42579 40830 56134 42898 38698 45153 46440 71232 121417 83638 47417 67428 56647 46285 71321 57136 36583 90261 108234 71136 67593 41919 56420 71323 91911 40828 KETOLEUCINE 153677 164319 195570 120728 163059 153469 178833 203276 156487 155233 135002 205101 138850 155776 248441 142990 144447 178101 137153 102528 141378 173582 141950 159590 208261 161672 172809 166414 255177 201198 209489 230992 172560 157988 152653 232982 162808 187239 224799 229239 278656 214211 179425 163882 225903 246033 183864 209217 192077 235437 177739 231333 190934 190630 169234 156503 162706 181552 173635 165225 171582 151329 211780 192833 168772 145595 205576 307412 299297 269843 181135 208938 185410 267357 182613 155055 176823 191431 171415 135343 140065 174956 143140 232766 175633 196994 273408 200050 282730 176113 198480 240408 KETO-PANTOYLLACTONE 35571 24188 44826 25038 18305 17917 46237 30747 36592 48309 39339 25164 22862 20697 23203 24658 22415 22791 20261 21279 24354 25095 21949 15619 16277 18604 14850 15567 19943 20072 14275 19665 19418 18943 19424 17214 21647 19842 20283 20428 21654 17647 19412 21414 16833 19397 19769 19061 19968 21364 20245 17027 20694 21769 19089 19140 17605 18854 20195 15982 16799 17603 18179 18815 18675 20951 16657 14607 16707 17873 18409 19236 13495 22289 21719 16553 17666 16944 16972 26456 21796 22106 22262 21635 19363 20075 18749 31883 21155 18797 19956 17463 23785 18238 22596 16199 19687 LANOSTERIN 13106 8471 26061 35769 13213 12471 65705 42878 37284 9305 15983 21452 15334 31542 35219 25534 5366 20094 16618 7993 8372 33769 18701 13239 34031 14043 10765 17535 31852 27427 29165 13689 34953 46074 17908 18516 81494 17776 10985 39299 58342 40057 15481 22634 26443 23239 14849 13149 25055 19555 26246 14233 18205 6044 100228 24837 24667 14966 15757 14759 22604 16664 9534 8711 11074 8343 26158 21817 28816 73632 29426 15859 19639 47455 26836 13946 17572 9789 23206 30292 L-GAMMA-GLUTAMYL-L-ISOLEUCINE 42746 21361 190776 75681 20923 34609 34790 71389 65167 39333 46757 31694 26916 18920 41846 17088 21898 28453 21861 24488 38111 54693 31173 29487 14074 10417 9600 22819 23425 32872 20792 17144 24649 11660 19730 17445 21012 30792 18811 22405 24513 14246 12533 23078 16641 13199 9694 14028 16777 16285 19276 18222 12416 11794 15051 14389 11893 31371 29001 35382 17882 17747 15085 23466 13017 11890 13588 15390 23405 16934 19652 15791 20023 41784 28645 42865 27062 36854 53984 30445 18591 17037 25058 25458 17600 17609 15670 18422 23706 25937 11046 L-GAMMA-GLUTAMYL-L-LEUCINE 202140 93495 650799 72260 249676 85855 163045 154197 294812 267849 193949 194168 154798 131074 106269 205605 93430 115875 144063 94107 156344 164078 278570 169586 151778 90078 56988 63473 77686 113660 147574 131942 127535 96599 144667 84189 110654 83491 113702 151926 97954 72991 112252 135542 84570 75419 142637 67354 119558 105133 88671 76592 88883 72604 120822 92660 82300 84075 83205 69625 78970 93406 98332 78234 159315 156355 147123 116161 83479 75578 122590 82791 84424 102170 96275 87844 125958 93699 106833 102913 106038 119182 201495 129677 183363 130173 137615 213118 143039 103573 99759 138943 132047 92439 115725 97738 122087 122115 123358 71977 L-GULONOLACTONE 145592 163152 116273 147873 1348 131560 157977 130642 140223 159356 149330 136511 140053 130242 139938 309221 170664 183832 212518 139535 309845 329036 162176 210031 226104 165485 150822 146094 176102 125237 114391 122176 121515 116599 105786 99136 121348 121122 106004 136589 117872 128571 126748 167585 125301 112426 143833 113779 143400 101192 134243 112225 127441 125426 163631 203570 195271 148319 166443 150917 171579 421332 367891 180913 227139 201006 204722 243306 152717 136950 153594 167852 190212 175545 236632 135451 155592 133348 143801 163045 129156 111177 217904 185092 152825 142162 83383 189665 161318 169743 152660 156030 161852 L-ISOLEUCINE 35401614 22800863 38965954 27689290 34330551 26701998 40261625 33372918 32890528 37449286 38122356 31584270 33742009 34229775 24492437 37185971 24852528 28606418 31471886 33642889 34072347 33382593 44528360 37398231 37059556 26912533 20723871 18860630 27699751 26771486 27962379 27387123 32192153 27091392 32434671 27600661 29028081 22909631 30368449 35040313 27422857 23092834 27655339 32100183 26515067 23440603 33203870 18884388 29348897 29266635 28765118 25254132 26345729 27883137 29403791 28339696 24098406 30787208 25192318 25645456 29690188 25043773 26347421 19738169 32265380 31939657 29457962 30539445 26252411 27527545 32211993 26745003 27118670 30517751 32427387 28366977 30099181 30438976 29563544 29338070 32047743 29225461 35052646 33039983 36772083 33123805 27631601 32050610 35353671 32106751 31566028 33884435 34094039 27895168 29207664 32213954 29772266 32648150 33347611 26220673 LITHOCHOLIC ACID GLYCINE CONJUGATE 55032 327850 91248 30290 108434 264569 35631 6566 24701 201575 278713 29729 82988 25200 62599 36011 59439 147266 40379 3045 34299 257503 331622 100868 33483 12927 29141 70231 23333 55460 70440 23943 43283 52874 36240 86519 57803 44661 24313 139445 79319 3668 46000 45744 147916 107109 8344 87457 106940 29169 36873 82635 68216 75163 48213 27907 37919 75725 3505 58355 178510 94545 92831 21021 59835 49178 137964 57273 69515 176804 81990 36978 371694 29330 191583 90307 23096 21279 17954 10019 79415 37026 4017 54216 10388 67742 6393 22035 25243 6021 28499 61210 47512 40610 206811 61086 28452 29633 L-KYNURENINE 794122 545871 606584 708094 565688 370174 691773 469622 528973 671744 813503 492631 553966 742877 550930 502834 516940 422497 713220 575921 510048 371754 808025 591699 555202 595253 293337 547820 712912 485238 512264 614847 428667 481335 543433 533619 740652 567364 466601 566411 516867 340184 335404 480814 439183 475609 689498 497398 489401 467808 460873 391586 408377 600715 573421 711358 433660 451298 518327 412682 298077 475870 568656 485474 563425 716133 716914 471336 455370 575633 674810 374799 388687 499201 429031 473381 577442 409468 357252 590992 444075 512828 692638 664492 514536 635834 642016 523800 665467 569401 375900 600334 645122 619434 703991 590038 637125 680294 610266 753587 L-LYSINE 325503 50128 355892 70893 68084 77538 354882 318097 234832 198860 310680 218561 115413 104553 123358 108850 56641 142426 101465 95537 105768 123762 57874 145548 157944 69247 46794 40900 42363 78047 76775 79747 92613 86928 115829 74967 62078 80662 139614 67470 39976 104502 98575 50948 52201 14916 57626 31055 81214 55941 51711 13959 34804 56094 74655 69644 70400 61633 48573 68373 67328 63687 40881 50447 84463 97316 82784 76851 62563 52304 42135 79629 51101 43023 61366 87763 26122 68685 101221 93562 60880 24491 65203 61777 113020 99618 74774 69031 108423 90180 82014 54528 94699 59861 65386 105122 87027 87748 101574 63946 L-METHIONINE 7753609 9071200 6716919 9028524 8474291 8483007 9796337 5265437 6007536 5236991 7656917 4994777 14382214 8200241 8201089 12025221 7855641 12328566 9117591 9269716 11236036 11411826 14912693 13055749 13717657 7451449 3366325 4859811 11677823 8316466 6343031 10806988 8320812 9091541 10281255 7653223 9309678 5273732 7981111 13047985 6578213 2069596 5697281 9249751 2484010 4649653 9017256 1725360 9849700 6408818 5866760 5176122 4029597 5445364 5472991 5811006 1777100 5891392 6009770 6374032 7409614 7027714 6962479 4752558 9237967 8857405 8489143 8354108 8814059 7945238 13418756 7674201 9461455 8429055 8075171 6975376 7486711 10623985 6794001 8919413 7913835 7761939 10106155 10197929 10946484 10170544 7703240 9890128 11396997 12651797 10154576 7089820 12523955 7671229 9255911 10940132 6355363 8530869 9088542 7700289 L-OCTANOYLCARNITINE 407699 201510 85382 137273 880000 144615 83212 50419 51071 31687 49849 52467 75097 125580 171909 224027 43432 117981 79063 253075 72006 229982 259390 99014 99901 72590 246256 84011 175194 111848 189620 259452 990989 200916 157512 67259 413094 135410 65488 133828 197444 120457 134914 305024 198333 76312 148103 57379 63718 81631 177135 407099 87520 176494 127499 167494 34694 166175 185027 106290 109346 318276 155195 283877 762204 420758 344804 206972 360009 243073 111558 108088 410777 291528 526026 134210 400736 92701 139685 100323 164512 549322 718238 214502 123269 160138 333540 160225 83726 319421 167187 435320 198897 141607 159608 228802 293348 224545 194071 300509 LPC(16:0) 33458562 27557196 32955106 29704675 26627473 24690229 32039419 31728056 26254055 32781396 34669405 29742158 28457630 31049371 30320024 29182104 27572416 28026675 30498727 27709840 28256116 29986550 36575743 22204563 24163992 28913758 24179515 19005236 22486941 28613160 25795816 28444868 34545001 29194948 25604163 27163145 30314049 24461609 26475311 28589503 28961111 21825641 22659739 28292710 25154547 23261831 30940531 22188639 23558840 29064832 29755761 28016588 25509781 27311333 28279140 27900091 22880262 25501474 29750916 25144504 25187223 30394447 28852140 27011643 28485676 32656532 27858422 25691732 25878628 25630532 24739168 27495870 23002225 22929455 28566858 28203722 29531622 20813549 24641843 25125213 26018031 24703887 34229809 30243763 29881977 32167363 29364849 30870008 28109275 30418333 33472257 28563333 26862562 24960583 28033929 31883482 28930596 29870976 27833079 28069844 LPC(18:2) 23634051 16392186 32745582 17342710 12925179 6013788 26245325 29302001 23448357 28340967 31279493 23932523 21378616 19078956 14118491 18123205 16903845 18471175 20075453 9683676 16795123 16341308 26733005 10932621 10486021 15206983 13515498 5332601 10070162 15509607 9669764 12426224 22328370 18066548 14542115 16449012 14914121 13380673 12448032 19321866 11543138 7855920 8832974 18579457 7532888 8198145 18357447 6770297 14560632 16727142 17971181 12632807 15902494 13505696 17539024 13547663 7207394 11333767 12118866 9813561 12628533 14135178 13593827 16271412 13983133 17247692 19642150 8522755 11412497 11388000 10569317 13527070 7873336 10511304 12018284 14533253 13379443 5957914 11556377 7908398 10189913 7309939 21785593 12956025 13327166 13238386 21810757 15342297 15962361 15992524 15161193 9471728 10639850 8846906 11987549 14716090 13092943 12768234 11185068 11392286 LPC(18:3) 406774 278170 551381 393370 298802 59859 180716 813305 472717 716645 898860 371000 487072 281387 366815 308137 287891 311741 502273 185291 288065 217674 712088 163584 149700 409268 353598 134708 175353 222350 115734 142148 500178 528217 185523 280232 226934 271966 161061 307770 170041 174004 129738 341298 96900 135537 212257 126448 325126 249279 435230 254973 313464 265663 250165 160952 161776 288711 282175 263848 223990 257292 262042 214330 147603 291238 400444 184148 201960 219369 190058 210628 96348 124804 146351 203138 362166 153573 223026 237791 256913 113702 421179 288614 352157 405961 639800 306215 344193 265720 282745 101085 159718 131813 162361 272529 208029 275807 178352 143241 LPC(20:3) 2831996 847941 4033014 2014760 1119454 652582 4651475 7101804 2035639 6345339 8233490 3509953 1753667 1490327 1735739 1521484 1782351 1292427 1933988 987859 1825514 1447435 2522535 784184 879852 1076405 794583 471898 674414 1187854 731190 851794 2108499 2518009 1447836 1787579 1354926 576223 1022585 907326 1505357 722838 933287 1379425 703852 793512 1523167 658261 1037556 1741381 1657911 1389276 1416998 973594 1155209 1357858 649296 1154524 1649799 1231736 920473 1774181 1205597 833966 1181049 1319491 1233682 715383 674061 761617 914655 903019 718626 657367 917365 1108917 751055 631263 628462 707038 870084 815304 2882307 1313678 1063056 2412690 1449610 1112640 1196568 1467601 2188090 1015355 778670 723223 865831 1619665 1288988 962129 1572426 1307156 LPC(20:4) 9092452 3379765 11130842 5574206 3814277 2597467 11708502 8941235 4123335 10545990 11279941 7098163 5338371 4835811 5905316 4912944 3165179 6498509 4390829 3486049 3530279 7116455 8646427 1898590 2036298 4184336 4562490 1649718 2662350 4471122 5337030 3661109 6448508 4325065 4526523 4730368 2912983 2223700 5214952 3740985 4448987 2525555 2367446 6111637 2978641 2656239 7172301 2067381 3075367 3673958 5903486 3185896 2320475 4963674 3538221 3673423 3206618 2476052 2986902 3249247 2641574 3978153 4404724 5580257 3649793 5916658 3891852 4233866 2622979 3240621 3350933 2855021 2210398 2545014 3895090 3327888 2752225 2563693 2293151 3098831 2882420 3078348 6579499 3780113 4367908 3755148 3970353 5675039 3803137 4839147 7420599 4815528 3099957 2384630 2720864 6497286 4032695 4013034 4634094 4084210 L-PROLINE 5607311 7935699 7438520 6702119 4336977 7565404 6571477 5722237 7626338 6935319 8569595 6810818 5890098 6518794 6199706 6866899 5754162 7035744 8694820 6879312 8067226 7764098 8178020 8459148 7915041 5358632 4213185 7253592 5993409 4498085 8280720 7668037 5743325 5366284 5290038 4817718 5018479 4320841 3357309 7915845 6495091 4321004 4270801 6652124 6162778 5446122 5647421 5417391 9048261 6040696 6207191 4922784 5216646 4555189 7349585 3878302 3887573 5736923 7105346 6167924 6716600 4702225 4882785 2736630 5495349 4634770 5923997 4991162 6456122 4498946 6024102 6305420 7457376 7151682 7211611 6884191 7686716 8493784 8902144 6978789 8012843 5972473 9108923 6041915 9088511 4988828 6465492 9298226 6570997 8273056 5118424 5096292 6666402 6766243 5745157 6194354 4809699 5742855 5935402 7381408 L-TRYPTOPHAN 18472237 11923665 21539679 12007185 17575010 8922024 22136737 21303359 17289420 19526417 22892577 16213155 16681025 17179894 14656164 18642315 15276331 17612327 16083537 13623987 19284392 16950761 22180207 15264265 15044666 15292197 9118923 9461480 14334509 13076185 14901981 12734289 13840284 14583741 16292173 15990587 13425880 9175810 16842726 16031072 15069949 9460179 12156180 15172480 9845984 8747524 17173299 8429447 17536145 12053066 11822384 10028553 11464144 13354066 13002357 13333851 10227416 13869318 11946069 10734624 10979381 12066573 14114753 12636831 16185962 13401324 16364560 13481275 7635753 11667551 18526413 12513257 12501784 15275341 15414001 13927046 12590255 12820190 10802005 14591777 11365159 14468383 21811440 14719312 18282594 15337410 15453335 14622416 18529566 16061774 15024507 12502944 18357428 13638140 13487475 16198871 11526098 15394317 15657273 13327982 L-TYROSINE 17411122 8380158 17343185 9287156 8905566 9920047 11746682 6410463 13564823 17147372 9376961 12766047 15920851 7972691 14037704 18790567 12196524 17053585 9113221 11813261 15599245 16063979 25014484 10857923 10675977 11292177 5093678 11206059 12323343 12225857 13303748 12162626 14804940 8098807 10682120 13851265 17826336 3926286 16907954 18015155 13182516 4812873 14147928 11768278 11568211 11102200 13173503 3045144 22640058 8374283 16196675 7859644 9691344 4822404 12268043 11285889 8758261 8382546 11308927 9606831 12067122 10984457 10486198 9452480 12524019 13135573 9991449 10165372 9698542 8263601 13272177 9485414 12496091 14780672 11526335 10704648 11378435 13623710 10848781 12575501 11275305 14787960 17487608 15439566 17128376 14582816 10177825 11419524 19461164 14815871 12177019 11440786 15724400 11622515 11933028 14106657 10201729 12793089 16487020 10354638 L-VALINE 28618055 17418101 27179290 21758264 25893641 28431653 25589554 24374174 21053911 28978537 25310634 24610427 28956452 26680880 21921436 29333722 19541253 33714139 22578318 24183301 28910734 26770102 28000386 27825094 27287643 24094949 18874144 12837018 20347676 21993886 23794081 20923692 24963886 20360722 28346027 21620888 23282633 17554767 25431268 37286803 20676480 16895687 24541138 37919419 17155590 15807332 26899313 14537995 26094762 22126674 20979454 19096289 20837436 19274768 22454540 33985465 19991757 22082156 20130095 18469422 21020842 27839917 30268879 24751958 23054374 28870724 25654027 21864805 25185321 20043766 28125319 29596654 19357406 22831026 24280711 32363365 31594848 24016744 23856925 34511823 22926469 32544441 28091855 24770579 27737055 24766689 24456300 23955970 28384494 34805804 24469236 26161609 26450041 28601633 33860610 23435179 32010940 26821380 28432080 24628968 LYSOPC(14:0) 459179 369357 505520 676134 827357 226855 509779 851622 226610 1131523 1277124 371479 720527 843784 1260789 830194 453081 742473 902741 420288 896986 410187 2007334 437294 558311 965438 322780 315491 371383 571012 257476 569873 1190080 1180798 476089 693438 865488 315048 388401 925152 866599 607383 120768 483701 199465 477682 678511 328407 694336 671535 794673 768967 796504 570022 553356 470226 387038 834992 1270536 328139 696008 738638 481085 176503 473520 1247614 583403 507144 409781 405424 327470 1247365 327934 214489 711098 786955 835436 377100 535990 544402 612184 198850 1326716 840689 683368 1699094 763535 813831 711255 1236500 1027555 421272 716077 832197 678007 800788 514627 679538 733886 714489 LYSOPC(20:0) 126373 179382 248723 187857 78336 65609 198192 107216 150442 127365 181055 117577 113649 89716 73574 94697 97142 101472 146445 73986 77221 101183 186472 32393 48344 149385 73595 37071 50718 76915 39619 58694 135611 90286 74108 94146 79993 81754 74699 94979 88757 51081 68465 128499 59215 41467 83473 50505 54419 78137 128670 88395 65757 110973 117504 94270 57521 85709 63848 79748 81584 83829 126226 103597 143766 171493 121532 80971 93980 84149 85567 96408 65335 80515 77668 66846 115535 46017 69349 60211 73740 85917 199782 108112 124720 122253 351124 120334 133018 163042 198181 95558 78862 90077 150966 192144 172902 85627 97103 111578 MALIC ACID 41954 90826 22472 97170 68627 140357 22039 20814 22831 27944 21657 37112 37329 45348 58213 46036 64420 58400 96552 54016 81665 78487 117396 106055 63561 121187 74195 122969 162806 98536 105452 136219 129026 98481 98749 63457 126028 106042 55714 120395 137441 85346 82355 81301 111422 117546 56013 66580 110755 115335 105572 97705 116929 87833 115839 71868 98102 26995 120666 97571 68372 125814 184749 171879 58728 99622 120468 115632 143096 70585 110449 138205 90451 34022 138050 135264 145393 88191 87538 112039 84598 130504 57296 77054 59215 119747 81236 63355 117485 139622 77729 139298 77620 147807 94878 99813 80407 160583 73840 93161 MG(18:1) 2260355 486325 1356402 453938 506738 379468 2292316 1145977 1237223 1363352 1139844 1152119 560646 797549 958666 758942 479373 281950 362489 999694 518079 1459949 1367649 565231 740000 497506 567085 388399 264514 649581 682138 1419525 1392165 613647 1246047 415919 3960459 1496929 473260 513336 912354 480274 1357500 563999 2206659 1037849 1141241 403583 705767 887298 1720972 1363131 1108840 533500 1117643 1072083 873771 451977 1754837 1100465 422596 1114687 2530777 1464867 1227959 634293 431197 617680 453305 472251 397352 492395 368480 387345 685610 741196 1450879 371949 346564 702821 648354 1475907 780029 616929 437344 586185 346550 408670 340196 508698 574439 1246435 446588 392569 228639 889095 911829 392532 957469 414891 MONOMYRISTIN 336957 485548 245393 320638 520971 678968 310460 248676 437082 323461 236662 379239 420767 389601 432896 467512 531032 464946 382108 518977 482090 410466 244988 691282 629157 452564 573095 835452 685215 485318 585328 561659 340145 440427 576777 522973 540465 671856 567185 466308 538085 766094 754003 469754 672125 740300 396492 519860 651084 478412 463045 540454 586351 519741 507120 485941 617921 399896 580601 570231 305354 448363 508895 508263 502337 368079 475429 635605 587023 588441 611849 570279 698861 563394 434284 509856 456601 432620 607277 650290 490567 647410 302753 466148 467239 405342 405553 423527 484529 436446 341564 529230 606807 648651 528149 362879 382196 457058 539673 544073 N-ACETYLNEURAMINIC ACID 159930 153212 429976 152932 2541 432559 399508 154729 295595 182442 170142 400331 260198 380105 227733 6173666 500731 453949 218612 85993 113625 245901 252625 378632 196705 240330 202092 413777 279996 273316 285076 403064 327221 211455 308161 382815 171542 360950 190189 591541 524363 590195 617531 361626 402295 627072 674057 535292 266217 536420 887187 406401 259679 348451 140813 243521 209642 279098 354857 251015 316373 152125 287647 294284 200482 286506 387482 394797 169645 237754 277561 401468 236282 298241 186903 428918 329384 302751 205928 210832 280789 306357 221220 384732 529773 691377 262233 190743 218412 245298 356514 360595 139691 NIACINAMIDE 184088 215236 131544 179870 232680 296058 80339 110222 88599 61804 143201 115148 70056 70975 118381 76485 104528 72806 104116 146725 103160 97743 112329 75466 76710 237586 152943 75720 112082 52587 56311 123385 295657 110326 67242 173563 155282 147335 131224 134708 169961 174019 123287 154818 150385 154134 119508 77195 68049 87554 206505 237974 124186 251157 177021 126386 83004 147221 140551 112171 101451 199223 163719 55377 95098 240332 100968 178436 94302 145710 191300 122687 123254 132716 227299 139200 188029 116174 138419 179097 227288 129128 206182 221828 427039 404900 577288 279934 382892 480486 563883 397048 293342 480723 320164 271047 313318 349229 222438 368780 OLEAMIDE 2483852 2282672 952946 1186338 399025 293183 629935 1071135 1050576 423765 1400846 275051 314141 242892 844794 559146 2609578 643998 1184674 1019326 1225058 1397469 2061812 110925 97320 92371 131616 695396 281033 1179605 108179 134669 671290 608601 421874 1049106 1817070 1243676 213766 197381 201705 336743 2490150 2398969 642323 895435 749418 197573 458475 1973736 235154 589324 169738 228028 231446 344882 83811 89093 93041 601088 324947 121079 108051 308010 124050 151330 1834197 88644 1005728 156898 527113 2389677 643786 276798 1872361 715933 1520376 866818 932402 485535 260718 544415 316407 243509 267246 OLEOYLCARNITINE 605222 394169 401239 293348 250850 398768 349195 220156 268739 179078 194230 251349 233286 264519 267615 237583 153682 255880 228160 265905 181672 398502 696292 108179 133249 342718 270299 65158 169637 139649 235450 229183 707589 300351 173174 172961 263498 152931 217316 264682 163806 91799 144773 353085 317817 85050 342026 109299 138319 245006 325602 375991 156913 297894 581644 311679 138449 202794 360263 276238 231308 309622 304201 343674 468155 476333 327562 282766 336826 258599 351916 263059 296276 274500 194362 207422 443647 123254 219815 283642 321687 433006 467644 304334 154405 283853 264131 258201 192733 428797 1092038 831434 295389 274670 392392 861758 421268 995794 300274 308749 O-PALMITOLEOYLCARNITINE 24576 30338 65321 25683 41033 28552 79244 125066 34628 72921 53167 58812 19899 17447 54309 68883 18101 24792 40768 93842 32433 72256 10987 25082 91578 24803 17084 21358 44029 52149 37268 41831 77651 20096 21508 42703 50493 37204 22450 36459 54606 55710 96079 40501 62386 121170 26673 113882 68344 39443 OXOGLUTARIC ACID 2766499 39392 2532301 4210307 3970022 51253 35888 41655 3447332 3385220 3223650 2986870 3509135 3111139 3844147 3303473 3606592 3622378 13004722 4652806 4947297 4297548 1655852 4524099 3972063 3300431 4536952 4058300 3915535 3483411 3851883 4277398 4788550 5850247 5254034 5962068 4674185 6186202 5790704 2248153 6361069 5477270 6018539 7691088 6795872 6428175 6388096 6842356 7130681 7569089 7059664 5092059 8247824 8370039 6970792 5155497 6151166 4480128 5325368 5369747 3310925 3712375 3998433 4687064 4894645 5077202 4621308 5854153 5879751 5213457 5994180 4516388 5392706 4849320 6175988 5521079 5296106 5657621 3593239 3543036 3395959 3372603 3752182 3560848 3119806 4515786 4685626 5483536 6410321 6193124 4818572 4547032 4910884 5133278 4699607 4530822 PC(30:0) 1172533 723039 798641 2087800 1656129 609651 901403 1674451 601909 1369688 1590450 1005248 931138 982164 1658997 1880482 1798501 1570570 2233439 668421 1701602 1232867 1141879 810502 981835 2298769 1015898 1229522 814962 933539 592769 1080872 1888263 3030866 1567481 3149612 2203242 549803 1290924 1345693 1866691 1961466 1113391 1569144 1014849 3256595 1643970 951309 1541301 1350285 1568491 1563306 2319094 1812987 975809 1579190 1365177 2196525 2625109 1360349 1870082 1286270 2782825 1002228 876676 2821596 1142701 1755176 1205968 1141683 2959872 3311467 2172333 863097 1636449 1377879 1329060 2254443 1374992 2243949 2089525 1278358 2132135 1427607 1077125 3157390 941075 1987808 1856795 3552788 1893699 1423483 2255449 2566529 1306083 1460540 1547496 1270061 4335759 1236953 PC(32:0) 4776145 3078185 3609143 4217004 3270333 3321563 2884569 2820201 2413964 2815495 3952532 3862961 2303144 2799509 3522528 3317854 3560335 3251717 4319658 2220127 2875828 3903878 1542601 3094399 3968099 4623350 5048773 3431275 3112331 3759891 3698900 3947817 5819348 5047676 3774463 5548786 5291409 3044770 4544687 4330002 5015824 3850648 4153980 5219951 5082883 6876428 5472905 3556601 3289470 4600910 4596264 3842644 4320783 4697595 4261252 5166751 3915364 4221699 5797726 5443962 5037853 4498471 6267244 5561337 3637115 4417852 3797264 4363851 3833137 4016074 6272989 4895557 4926047 4112302 4742908 4690524 4991349 4394878 4618319 4926917 5371687 5850223 3723927 3532294 3136269 4759544 3271821 3728521 3615447 6629845 4985982 6152443 5197411 4802087 4529826 4905578 4967544 4145557 5980240 4701169 PC(32:1) 6068833 6013272 5027419 13547094 8329726 3732322 5215754 8451439 3685192 11700578 9969934 6576583 5417738 5423525 12904029 9682735 12908958 6462991 13010287 5556381 10094044 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4601594 4254649 7203802 2613172 6031326 4927865 2404350 4771747 5482564 10116227 7987292 8555624 5714164 5209163 7779769 3068070 6805248 8575538 4873598 7341153 5245645 8846021 4151440 4427206 11352011 5624193 5250417 6219320 4624765 5649387 9390808 6047524 2782764 7031625 7314452 8825359 3425012 5596165 7135261 6960734 4019907 12326508 6368149 6547040 13006938 7736851 7047578 7434643 9005234 7778925 4572385 4834774 5226041 6091681 6282175 8755379 4098442 11460487 4279635 PC(33:4) 372321 504847 350854 323643 518198 622511 423211 467364 429923 535963 343846 437634 455028 578444 562701 498465 521294 324061 571568 529044 708636 344750 191280 692032 662413 309804 563437 714684 515008 496734 351411 833090 353690 533638 694074 545251 676033 538389 425437 385441 572438 427151 516066 391876 799186 912483 469547 534276 522448 824612 494716 368341 613059 546911 631670 662467 608315 631001 819252 724233 421960 461436 589832 410904 531998 363000 352115 418752 544440 448679 529012 506705 816441 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75430 72854 72421 79078 77757 74386 76058 75503 740995 73826 74616 76555 73644 75725 74636 78070 77665 61790 75433 79462 104689 87216 66505 73673 75403 655674 728727 521965 641944 75733 72123 SERINYL-LEUCINE 10774 9443 22453 7406 5341 168711 12027 31900 17360 65910 13980 16174 7980 15134 13364 5755 36011 18038 15988 19054 30511 23170 22086 1616 12635 8491 12725 18615 13473 13723 11913 10680 14246 14158 7246 15686 15698 13442 16886 5827 10568 13424 10020 18162 16017 19874 18096 13069 15648 30718 19356 24651 31123 14756 12757 19391 10127 17597 19578 32479 14864 65549 37824 39035 26343 17723 19908 1988 30568 18010 39580 2624 10408 8215 3347 4446 2820 19120 4634 5312 10058 1152 8581 12667 18476 14890 9696 SM(D18:1/24:0) 1235973 1520261 1165712 1537938 588253 816342 937124 935371 1181182 1015402 802145 1362754 753049 724153 1190232 967691 975673 1278840 578789 400748 329365 589317 243719 851827 1325450 1373135 3399082 1249467 861048 1475374 1070286 1029858 1733238 1544529 1734835 1187639 1558542 1316390 1497247 1808668 2225451 1558949 1543093 1717758 1345996 1480833 1082548 1266476 735320 1125524 1881681 1537768 1175511 1054148 1607931 2616431 1538423 785807 1498238 1607208 1523879 1781684 1866201 1950278 1558614 1029858 1467934 1827086 1821695 1498371 1505223 1873764 1171812 1420019 1907907 1497954 1632498 1338241 1907566 1403223 1839801 2630543 491584 740370 541428 440752 698698 429304 644809 1431744 1939048 1739671 1355545 1266365 1719389 1888829 1959884 1431290 1966449 2436939 SPHINGANINE 75733 183209 54714 145541 41552 231825 42744 23223 41145 36411 26045 30793 58771 51581 111143 50150 59082 72856 85530 55942 62373 163288 103322 39457 42362 90006 36090 53777 46818 42712 19749 63910 77928 65358 67964 62296 190360 87136 61789 162049 77642 22095 56657 90194 112378 71414 73542 30102 44396 38225 60254 43347 43276 47942 134336 62492 28926 26254 115226 66590 52915 60333 72333 31845 98142 74138 84793 77269 64663 73618 177331 47817 31753 57481 23345 63716 86010 25078 98845 120114 113332 93331 124993 74258 322046 288760 314731 153975 261890 453956 563193 383169 248822 316689 335882 524668 74726 187278 128862 315367 SPHINGOSINE 279715 601488 125170 496566 78484 871846 121128 34029 105968 78730 41217 59006 115767 160409 522016 76250 120084 111494 187606 201526 197185 383985 202576 80685 143134 306146 66626 184990 142598 72554 36829 182468 233292 182421 187799 199889 958473 341770 202726 604076 227633 51605 130495 255626 416506 164052 181371 83135 82054 90429 196883 64801 140540 158839 466788 209508 77959 38669 316279 215130 112059 97912 103713 47226 234838 231493 268001 233861 192722 211965 711674 111647 62120 202835 48096 180587 257564 57670 369416 473004 426601 295445 312664 354281 1049542 1103040 909189 614210 849674 1869560 1688508 1426367 1073875 1222157 1311248 1542805 261774 595622 332628 1184114 TAUROCHOLIC ACID 147136 9273 91260 10929 9842 374259 71698 13756 9013 57493 25863 22991 7682 8876 57669 26659 35460 66024 39491 34291 68597 64662 34573 109897 99472 9130 383041 43337 85729 552028 4344 9448 51156 116287 9236 54322 36460 56086 975818 30134 11400 63892 19986 12578 40404 54578 25126 36712 33416 10624 8212 14506 22839 29047 73954 7991 6276 43003 20642 35230 5369 4242 14400 4755 51297 37923 3055 15467 53084 3068 12629 13872 9643 23573 13003 14349 14465 18897 12995 13776 4263 13800 19041 28623 4783 8871 47958 82674 39812 1822 21965 27625 37374 THYROXINE 151872 123936 160089 97592 162073 73643 113941 112952 114264 102365 162776 99194 118278 80358 109476 143216 130932 100462 127182 127290 134124 110894 242029 72876 49738 181104 100520 101836 92702 101918 122755 122623 143681 104235 105609 144328 111109 90400 89171 93189 115847 91546 71897 180968 80858 100384 169966 69205 151663 116135 120266 66609 105953 121515 118674 131863 77504 95618 105555 115426 119530 150321 99878 131079 118623 166205 81283 130104 127613 95661 115171 109556 104787 130965 126735 133871 105026 82733 97705 110941 135787 103921 134492 165402 110370 109023 145495 148212 155643 132680 119178 132864 134727 120347 108150 133852 137943 161648 147691 98443 URACIL 225009 220211 201175 284951 204336 212167 219930 255717 197520 221860 252244 258784 163190 160002 211501 152287 183617 190816 172935 198659 247119 168445 223079 145938 144514 272922 172426 83894 257589 161102 88892 190681 280344 255234 158390 228947 299332 220481 202229 153488 171752 167444 130492 204946 192837 121919 260231 184551 104828 156042 186753 293213 195321 228559 184778 272993 145451 166318 200595 172248 155584 253204 254487 207185 257339 162191 172116 193377 138495 262623 210465 209662 209061 131297 97385 231478 241196 161876 167742 244642 188230 227571 311346 234763 318773 300682 421345 363883 282932 320813 406000 394349 259523 293323 426234 324314 241592 278413 205260 389925 URIC ACID 7049265 9415480 6711114 5882556 11020977 14025149 7318190 6263990 9566708 8166958 13018678 6208157 6978985 11046981 17249444 7865936 11229541 8854584 7670953 6763447 7100592 12978691 8611706 12504419 12628248 11715373 9537718 13276042 8924593 16525996 16062104 8456366 6405830 6668008 11358603 9119783 8133375 12533322 12207689 10502798 9072896 7629589 11288261 11310074 10415575 11595919 11003923 8022604 11227747 11514986 10839771 12942919 10690318 9937539 9669855 5083695 8271073 8954972 11498139 8815559 6036543 14628142 10593889 10141377 10517880 13229837 14240722 9317310 7096515 9836798 10888567 8948064 10748346 9779555 10523795 12439348 13462766 8894921 8168793 11270108 5647410 14044698 7509583 8355052 10656241 8396132 10279099 13268454 10031375 14322999 7361851 16128731 14286337 10460312 11904776 12500393 11977355 8100126 7302312 14607769 VALERYLCARNITINE 133802 71249 225098 180794 115567 145936 101419 108343 301077 227716 229744 86463 328896 117385 270979 235547 96986 305088 221169 295349 151146 322277 338163 140936 134666 152712 35672 51352 63252 87320 229866 120963 186478 165289 199023 102562 126176 56329 175034 246550 137279 86830 179612 100316 62984 110292 234653 122601 275165 145749 134824 90684 111010 50013 211538 197602 188391 74122 126667 56209 106716 67748 71379 90495 60939 295928 126742 61552 80397 122121 149424 126916 65243 50930 73687 134762 111910 149048 161149 82243 168737 184408 161615 303272 66029 119037 74552 53291 129030 52107 252170 170527 136874 220116 136564 104461 44856 278733 162915 91151 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention Time Adduct type FoodDB ID HMDB ID LipidMaps ID LipidMapsBulk ID PubChem ID T3DB ID DL-LACTIC ACID 0.854 M+Na FDB005406 1,7-DIMETHYLGUANOSINE 4.372 M+Na HMDB0001961 12-HYDROXYDODECANOIC ACID 17.988 M+Na HMDB0002059 1-AMINOCYCLOPROPANECARBOXYLIC ACID 0.960 M+H HMDB0036458 1-METHYLADENOSINE 3.608 M+H HMDB0003331 2-ACETYLPYRROLIDINE 5.109 M+Na HMDB0037293 2-HYDROXY-3-METHYLBUTYRIC ACID 3.436 M+Na HMDB0000407 2-KETOBUTYRIC ACID 0.700 M+H HMDB0000005 2-PIPERIDINONE 3.040 M+Na HMDB0011749 3-METHOXYTYROSINE 2.271 M+H HMDB0001434 4-HYDROXY-L-PROLINE 1.961 M+Na HMDB0006055 4-PYRIDOXIC ACID 2.110 M+Na HMDB0000017 5-HYDROXY-L-TRYPTOPHAN 1.919 M+H HMDB0000472 ACETAMINOPHEN 3.589 M+Na HMDB0001859 ACETOACETIC ACID 1.242 M+Na HMDB0000060 ACETYLGLYCINE 0.811 M+Na HMDB0000532 ADENINE 0.815 M+H HMDB0000034 ALLOPREGNANOLONE 23.954 M+Na HMDB0001449 AZELAIC ACID 11.611 M+Na HMDB0000784 BILIRUBIN 24.062 M+Na HMDB0000054 BILIVERDIN 24.052 M+H HMDB0001008 BUTYRYLCARNITINE 3.443 M+H HMDB0002013 ISOBUTYRYLCARNITINE 3.300 M+H HMDB0000736 CAFFEINE 6.661 M+H HMDB0001847 CITRIC ACID 1.037 M+Na HMDB0000094 CITRULLINE 0.673 M+H HMDB0000904 CREATININE 0.727 M+H HMDB0000562 DECANOYLCARNITINE 16.043 M+H HMDB0000651 DG(16:0/16:0/0:0) 27.452 M+Na HMDB0007098 D-GLUCOSE 0.714 2M+Na HMDB0000122 D-GLUCURONIC ACID 0.670 M+Na HMDB0000127 DODECANOYLCARNITINE 18.689 M+H HMDB0002250 D-RIBOSE 0.665 M+Na HMDB0000283 FUMARIC ACID 1.034 M+Na HMDB0000134 GAMMA-BUTYROLACTONE 1.538 M+H HMDB0000549 GLUCONIC ACID 0.661 M+Na HMDB0000625 GLUTAMYLPHENYLALANINE 5.745 M+H HMDB0000594 GLUTARYLCARNITINE 2.095 M+H HMDB0013130 GUANINE 0.959 M+H HMDB0000132 HEXANOYLCARNITINE 7.729 M+H HMDB0000705 HYDROXYPROPIONIC ACID 0.965 M+Na HMDB0000700 HYPOXANTHINE 1.090 M+H HMDB0000157 INDOLE 0.615 M+Na HMDB0000738 INDOLE-3-METHYL ACETATE 11.271 M+Na HMDB0029738 INOSINE 2.094 M+Na HMDB0000195 ISOBUTYRIC ACID 1.348 M+Na HMDB0001873 ISOCITRIC ACID 0.928 M+Na HMDB0000193 ISOLEUCYL-ISOLEUCINE 5.109 M+Na-H2O HMDB0028910 ISOLEUCYL-VALINE 5.101 M+H HMDB0028920 ISOVALERYLCARNITINE 5.119 M+H HMDB0000688 KETOLEUCINE 4.076 M+Na HMDB0000695 LANOSTERIN 23.341 M+Na HMDB0001251 L-GAMMA-GLUTAMYL-L-ISOLEUCINE 4.943 M+H HMDB0011170 L-GAMMA-GLUTAMYL-L-LEUCINE 5.238 M+H HMDB0011171 L-GULONOLACTONE 0.680 M+Na-H2O HMDB0003466 L-ISOLEUCINE 1.631 M+H HMDB0000172 LITHOCHOLIC ACID GLYCINE CONJUGATE 21.531 M+H-H2O HMDB0000698 L-KYNURENINE 2.471 M+H HMDB0000684 L-LYSINE 0.500 M+H HMDB0000182 L-METHIONINE 0.958 M+H HMDB0000696 L-OCTANOYLCARNITINE 12.403 M+H HMDB0000791 L-PROLINE 0.659 M+H HMDB0000162 L-TRYPTOPHAN 4.172 M+H HMDB0000929 L-TYROSINE 1.312 M+H HMDB0000158 L-VALINE 0.837 M+H HMDB0000883 LYSOPC(14:0) 22.443 M+H HMDB0010379 LYSOPC(20:0) 23.805 M+H HMDB0010390 MALIC ACID 0.723 M+Na HMDB0000744 N-ACETYLNEURAMINIC ACID 0.902 M+H HMDB0000230 NIACINAMIDE 1.111 M+H HMDB0001406 OLEAMIDE 23.409 M+H HMDB0002117 OLEOYLCARNITINE 22.201 M+H HMDB0005065 OXOGLUTARIC ACID 0.929 M+H HMDB0000208 PIPECOLIC ACID 0.893 M+H HMDB0000070 PREGNENOLONE 20.415 M+Na HMDB0000253 PROGESTERONE 20.542 M+Na HMDB0001830 PURINE 1.658 M+Na HMDB0001366 PYROGLUTAMIC ACID 1.098 M+H HMDB0000267 RAFFINOSE 0.668 M+Na HMDB0003213 SEBACIC ACID 13.862 M+Na HMDB0000792 SERINYL-LEUCINE 2.978 M+H HMDB0029043 SPHINGANINE 21.626 M+H HMDB0000269 SPHINGOSINE 21.215 M+H HMDB0000252 TAUROCHOLIC ACID 19.781 M+H-H2O HMDB0000036 THYROXINE 17.142 M+H HMDB0000248 URACIL 1.368 M+H HMDB0000300 URIC ACID 1.016 M+H HMDB0000289 VALERYLCARNITINE 5.246 M+H HMDB0013128 (2E)-OCTENOYLCARNITINE 10.260 M+H LMFA07070014 12-AMINO-DODECANOIC ACID 15.559 M+Na LMFA01100005 C16 SPHINGANINE 17.692 M+H LMSP01040001 GLYCOCHENODEOXYCHOLIC ACID 21.707 M+H LMST05030008 O-PALMITOLEOYLCARNITINE 21.184 M+H LMFA07070097 RETINOIC ACID 23.308 M+H LMPR01090019 SM(D18:1/24:0) 29.196 M+H LMSP03010008 AMINO FATTY ACIDS (C8H17NO2) 7.000 M+H FA0110-C8H17NO2 CAR(10:1) 14.668 M+H FA0707-C17H31NO4 CAR(10:2) 11.472 M+H FA0707-C17H29NO4 CAR(10:3) 11.564 M+H FA0707-C17H27NO4 CAR(14:0) 20.670 M+H FA0707-C21H41NO4 CAR(14:1) 19.737 M+H FA0707-C21H39NO4 CAR(16:0) 22.012 M+H FA0707-C23H45NO4 CAR(16:2) 20.319 M+H FA0707-C23H41NO4 CAR(17:0) 22.267 M+H FA0707-C24H47NO4 CAR(18:2) 21.734 M+H FA0707-C25H45NO4 CAR(20:1) 22.599 M+H FA0707-C27H51NO4 CAR(20:2) 22.372 M+H FA0707-C27H49NO4 CAR(5:1) 4.731 M+H FA0707-C12H21NO4 CAR(9:0) 13.530 M+H FA0707-C16H31NO4 DG(24:0) 24.414 M+Na GL0201-C27H52O5 DG(30:0) 26.341 M+Na GL0201-C33H64O5 DG(30:1) 25.694 M+Na GL0201-C33H62O5 DG(32:1) 26.561 M+Na GL0201-C35H66O5 DG(32:2) 25.929 M+Na GL0201-C35H64O5 DG(33:1) 26.944 M+Na GL0201-C36H68O5 DG(33:2) 26.358 M+Na GL0201-C36H66O5 DG(34:0) 29.041 M+Na GL0201-C37H72O5 DG(34:1) 27.773 M+Na GL0201-C37H70O5 DG(34:2) 26.915 M+Na GL0201-C37H68O5 DG(35:1) 28.517 M+Na GL0201-C38H72O5 DG(35:2) 27.369 M+Na GL0201-C38H70O5 DG(35:3) 26.598 M+Na GL0201-C38H68O5 DG(36:1) 29.451 M+Na GL0201-C39H74O5 DG(36:2) 28.070 M+Na GL0201-C39H72O5 DG(36:3) 27.155 M+Na GL0201-C39H70O5 DG(36:4) 26.382 M+Na GL0201-C39H68O5 DG(37:3) 27.812 M+Na GL0201-C40H72O5 DG(38:3) 28.524 M+Na GL0201-C41H74O5 DG(38:4) 27.525 M+Na GL0201-C41H72O5 DG(38:5) 27.023 M+Na GL0201-C41H70O5 DG(38:6) 26.332 M+Na GL0201-C41H68O5 DG(40:5) 28.096 M+Na GL0201-C43H74O5 DICARBOXYLIC ACIDS (C7H12O4) 7.521 M+H-H2O FA0117-C7H12O4 FA(10:0) 11.117 M+Na FA0101-C10H20O2 FA(12:0(OH)) 18.883 M+Na FA0105-C12H24O3 FA(4:0(OH)) 1.544 M+Na FA0105-C4H8O3 FA(6:0) 4.302 M+Na FA0101-C6H12O2 FA(8:0) 10.155 M+Na FA0101-C8H16O2 FA(8:1(Ke)) 3.269 M+Na FA0106-C8H12O3 LPC(16:0) 23.089 M+H GP0105-C24H50NO7P LPC(18:2) 22.920 M+H GP0105-C26H50NO7P LPC(18:3) 22.596 M+H GP0105-C26H48NO7P LPC(20:3) 23.119 M+H GP0105-C28H52NO7P LPC(20:4) 22.924 M+H GP0105-C28H50NO7P MG(18:1) 23.511 M+Na GL0101-C21H40O4 PC(30:0) 25.085 M+H GP0101-C38H76NO8P PC(32:0) 25.720 M+H GP0101-C40H80NO8P PC(32:1) 25.211 M+H GP0101-C40H78NO8P PC(32:2) 24.848 M+H GP0101-C40H76NO8P PC(33:4) 25.315 M+H GP0101-C41H74NO8P PC(34:2) 25.418 M+H GP0101-C42H80NO8P PC(34:3) 25.059 M+H GP0101-C42H78NO8P PC(35:4) 26.050 M+H GP0101-C43H78NO8P PC(36:2) 26.145 M+H GP0101-C44H84NO8P PC(36:3) 25.576 M+H GP0101-C44H82NO8P PC(36:4) 25.325 M+H GP0101-C44H80NO8P PC(36:5) 25.024 M+H GP0101-C44H78NO8P PC(38:3) 26.444 M+H GP0101-C46H86NO8P PC(38:4) 26.065 M+H GP0101-C46H84NO8P PC(38:5) 25.480 M+H GP0101-C46H82NO8P PC(38:6) 25.263 M+H GP0101-C46H80NO8P PC(40:4) 26.790 M+H GP0101-C48H88NO8P PC(40:5) 26.468 M+H GP0101-C48H86NO8P CAR(20:3) 23.919 M+H 87076457 KETO-PANTOYLLACTONE 3.953 M+Na 39 MONOMYRISTIN 22.977 M+Na 79050 DI(2-ETHYLHEXYL)PHTHALATE 24.036 M+Na T3D0076 METABOLITES_END #END