#METABOLOMICS WORKBENCH amitch_20180415_201016 DATATRACK_ID:1380 STUDY_ID:ST000957 ANALYSIS_ID:AN001571 PROJECT_ID:PR000658 VERSION 1 CREATED_ON April 19, 2018, 1:26 pm #PROJECT PR:PROJECT_TITLE Human milk metabolomics and microb-host interactions associated with pediatric PR:PROJECT_TITLE obesity PR:PROJECT_TYPE observational longitudinal human study PR:PROJECT_SUMMARY Pediatric obesity has more than doubled in children and tripled in adolescents PR:PROJECT_SUMMARY over the past 30 years. Recent findings demonstrate that differences in energy PR:PROJECT_SUMMARY harvesting bacteria promote obesity in the host and appear to be influenced by PR:PROJECT_SUMMARY early life factors such as mode of delivery, maternal obesity, and PR:PROJECT_SUMMARY breastfeeding. The goal of this proposal is to investigate how human milk PR:PROJECT_SUMMARY impacts the infant gut microbiome during the first 12-months of life and PR:PROJECT_SUMMARY identify the microbe-host interactions that mediates the protective role of PR:PROJECT_SUMMARY breastfeeding on infant adiposity. The results of this exploratory study will PR:PROJECT_SUMMARY characterize factors that influence microbial transmission between mothers and PR:PROJECT_SUMMARY offspring and identify human milk compounds that stabilize a healthy infant PR:PROJECT_SUMMARY microbiome with potential to reduce pediatric obesity. PR:INSTITUTE University of Florida PR:DEPARTMENT Health Outcomes and Policy PR:LABORATORY R1-187 PR:LAST_NAME Lemas PR:FIRST_NAME Dominick PR:ADDRESS Clinical and Translational Research Building, University of Florida College of PR:ADDRESS Medicine, 2004 Mowry Road, Rm 2234, Gainesville, FL 32608 PR:EMAIL djlemas@ufl.edu PR:PHONE 352-294-5971 PR:FUNDING_SOURCE Start-up Funds #STUDY ST:STUDY_TITLE Global metabolomics of human milk fractions ST:STUDY_TYPE cross sectional ST:STUDY_SUMMARY Pediatric obesity has more than doubled in children and tripled in adolescents ST:STUDY_SUMMARY over the past 30 years. Recent findings demonstrate that differences in energy ST:STUDY_SUMMARY harvesting bacteria promote obesity in the host and appear to be influenced by ST:STUDY_SUMMARY early life factors such as mode of delivery, maternal obesity, and ST:STUDY_SUMMARY breastfeeding. The goal of this proposal is to investigate how human milk ST:STUDY_SUMMARY impacts the infant gut microbiome during the first 12-months of life and ST:STUDY_SUMMARY identify the microbe-host interactions that mediates the protective role of ST:STUDY_SUMMARY breastfeeding on infant adiposity. The results of this exploratory study will ST:STUDY_SUMMARY characterize factors that influence microbial transmission between mothers and ST:STUDY_SUMMARY offspring and identify human milk compounds that stabilize a healthy infant ST:STUDY_SUMMARY microbiome with potential to reduce pediatric obesity. ST:INSTITUTE University of Florida ST:DEPARTMENT SECIM ST:LABORATORY R1-187 ST:LAST_NAME Carney ST:FIRST_NAME Olivia ST:ADDRESS Clinical and Translational Research Building, University of Florida College of ST:ADDRESS Medicine, 2004 Mowry Road, Gainesville, FL 32608 ST:EMAIL ocarney1@ufl.edu ST:PHONE 352-294-8361 ST:NUM_GROUPS 3 ST:TOTAL_SUBJECTS 12 ST:STUDY_COMMENTS 12 samples (4 mothers with 3 human milk fractions: fat, skim and whole) #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENDER Female #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS BLS001A_fat BLS001A Milk fraction:fat SUBJECT_SAMPLE_FACTORS BLS001A_skim BLS001A_2 Milk fraction:skim SUBJECT_SAMPLE_FACTORS BLS001A_whole BLS001A_3 Milk fraction:whole SUBJECT_SAMPLE_FACTORS BLS002A_fat BLS002A Milk fraction:fat SUBJECT_SAMPLE_FACTORS BLS002A_2_skim BLS002A_2 Milk fraction:skim SUBJECT_SAMPLE_FACTORS BLS002A_3_whole BLS002A_3 Milk fraction:whole SUBJECT_SAMPLE_FACTORS BLS003A_fat BLS003A Milk fraction:fat SUBJECT_SAMPLE_FACTORS BLS003A_2_skim BLS003A_2 Milk fraction:skim SUBJECT_SAMPLE_FACTORS BLS003A_3_whole BLS003A_3 Milk fraction:whole SUBJECT_SAMPLE_FACTORS BLS010A_fat BLS010A Milk fraction:fat SUBJECT_SAMPLE_FACTORS BLS010A_2_skim BLS010A_2 Milk fraction:skim SUBJECT_SAMPLE_FACTORS BLS010A_3_whole BLS010A_3 Milk fraction:whole #COLLECTION CO:COLLECTION_SUMMARY mothers will arrive in a fasted state in the morning and complete an infant CO:COLLECTION_SUMMARY feeding questionnaire as described previously (Lemas et al. 2016). Mothers will CO:COLLECTION_SUMMARY then pump ~30mL human milk (HM) into polypropylene vials and stored at -80ºC. CO:SAMPLE_TYPE new #TREATMENT TR:TREATMENT_SUMMARY human milk samples were fractionated (fat and skim) using centrifugation and TR:TREATMENT_SUMMARY whole milk samples wer snap frozen at -80c. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY None SP:SAMPLEPREP_PROTOCOL_FILENAME GMetabolomics_LCMS_Protocol_092117.pdf;Appendix_A_Internal_Standard_Prep_GLCMS.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 CH:COLUMN_NAME ACE Excel 2 C18-PFP (100 x 2.1mm, 2um) CH:FLOW_RATE 350 ul/min CH:SOLVENT_A 0.1% Formic Acid in Water CH:SOLVENT_B Acetonitrile #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_RESULTS_FILE ST000957_AN001571_Results.txt UNITS:peak height #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak height MS_METABOLITE_DATA_START Samples BLS001A BLS001A_2 BLS001A_3 BLS002A BLS002A_2 BLS002A_3 BLS003A BLS003A_2 BLS003A_3 BLS010A BLS010A_2 BLS010A_3 Factors Milk fraction:fat Milk fraction:skim Milk fraction:whole Milk fraction:fat Milk fraction:skim Milk fraction:whole Milk fraction:fat Milk fraction:skim Milk fraction:whole Milk fraction:fat Milk fraction:skim Milk fraction:whole 2,4-Dinitrophenol (herbicide) 145245 88124 99410 96357 80368 91449 77528 93636 90807 69964 90899 68654 2-hydroxyglutarate 4787696 8734027 10200000 8378320 9106285 8076635 3017770 8705013 9780877 8908949 5256334 8438826 2-Hydroxyhippuric acid 2675487 9960904 10300000 1035357 8054541 7981713 284030 2650304 1936411 692318 889133 390921 3,4-Dihydroxybenzenesulfonic Acid 2012297 6757592 6446511 605524 4193067 4190694 32543 244097 178869 1550489 1926072 1948267 3'-CMP 306823 521738 482617 260182 629292 388393 634347 1577644 1008811 735979 400156 733308 3-Hydroxydecanoic acid 65000000 16200000 32100000 26500000 5945918 31900000 17100000 4924969 12900000 19300000 2605972 10700000 3-HYDROXYKYNURENINE 28545 97579 97195 9624 45933 48018 10569 64675 59375 23725 38617 28191 3-METHYL-2-OXOVALERIC ACID 771833 2256564 2349345 294752 1247233 1288433 277602 3031201 2232923 2573554 4049663 3597350 3-SULFINO-L-ALANINE 561754 750321 757597 469203 1046553 1055421 585177 3016672 2958677 526401 625180 490640 4-Hydroxybenzenesulfonic Acid 1055971 3950521 3825562 1458063 9571167 10100000 5643678 37500000 29900000 4085815 4966225 4939874 4-oxoproline 3816076 4914217 4601530 6598199 7128896 8221459 3364623 7729393 7393975 6620176 5418874 5711266 5-HYDROXY-L-TRYPTOPHAN 22126 72999 79346 40961 45999 47154 5353 30739 21976 23597 27310 24707 6-Hydroxycaproic acid_R1 11700000 4340789 8131670 8987253 2387275 9742484 3894554 2497763 4075328 7145376 1602420 3683585 6-Hydroxycaproic acid_R2 11700000 335238 8071934 8912255 282861 9850627 3954792 397850 301715 7066928 485892 438136 6-Hydroxycaproic acid_R3 393994 288807 372114 310318 254348 328561 275787 344997 290111 423257 489576 439483 ADP 156626 36703 0 163842 43339 101741 77452 0 43708 78692 39709 43271 ALDOPENTOSE 6179713 13400000 15200000 4899558 14300000 13900000 6248739 16600000 15700000 14100000 15300000 16700000 a-LINOLENIC ACID 6606 14146 90711 7210 24821 113659 1154006 18590 136065 109988 21784 29356 ALPHA-HYDROXYISOBUTYRIC ACID 2117299 6152638 5930637 662227 2388238 2488454 1223372 7782182 6380651 5074412 5886663 5807421 Arachidonic Acid (20:4) 6356 14661 493925 15960 52673 565269 6363503 91447 1099050 599227 51136 104789 ASCORBIC ACID 1818038 37200000 49300000 114000000 268000000 298000000 1308791 85700000 71600000 237000000 172000000 270000000 ASCORBIC ACID-2H_R1 10500000 24300000 22400000 6196594 20700000 20300000 4493082 18700000 15800000 15900000 16600000 17900000 ASCORBIC ACID-2H_R2 4209554 14100000 15200000 8050302 16600000 16400000 1441080 18600000 4818748 31000000 35700000 31000000 ASPARTATE 2553801 3390323 3512892 1621664 4256221 4044920 1669826 1420639 1498503 6870707 6525528 6813349 BOC-L-Tyrosine_R1 138000000 120000000 109000000 134000000 125000000 116000000 139000000 105000000 135000000 130000000 118000000 104000000 BOC-L-Tyrosine_R2 83600000 71300000 65700000 81000000 73700000 70000000 84700000 61500000 81700000 76900000 70500000 62800000 CITRATE 1130000000 1980000000 2060000000 734000000 2050000000 1940000000 620000000 1820000000 1620000000 1440000000 1550000000 1580000000 CMP 2100690 3825139 3595054 2172857 3326150 3457597 804664 2475051 2137946 5382541 5243483 5334109 Creatine-D3 56802 39309 0 252401 0 0 167050 0 0 0 0 59714 Cyclic ADP-ribose 285678 319056 342097 815480 214277 575369 47812 468855 336414 483181 116568 252155 CYTIDINE 3559365 5446505 5163603 874103 1975321 1725638 1504168 7359427 6624721 571410 657146 623271 D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID_R1 2917042 4225678 4264050 1664940 2960866 2831242 1322604 2355081 2114111 3602873 3774724 3780811 D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID_R2 2996920 4383041 4848222 1644330 3198723 3504690 1390236 2330816 2175802 3828759 3891584 4030809 DISACCHARIDE (6C/6C)/2-alpha-D-glucosyl-D-glucose 615000000 674000000 701000000 607000000 793000000 784000000 654000000 811000000 776000000 699000000 660000000 691000000 Docosahexaenoic Acid (22:6) 0 5183 230472 16021 59757 275336 2100664 37229 238813 303100 61799 77638 D-SACCHARIC ACID 7870522 6146541 6261548 3113350 2324064 1644381 7325752 7458185 8213286 1590925 1935580 1277010 Ferulic acid sulfate 12497 46395 45263 11595 106068 113464 3669 14526 6509 26766 29751 28975 Fumaric Acid 688362 921774 868228 1900558 2207777 2501214 556867 2786897 2567844 1732196 1716876 1650977 GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE 100000000 40500000 46900000 5059466 4582036 4872043 3121662 4671228 4729394 4064608 3381828 3814183 GLUTATHIONE 120337 0 41034 1365321 95330 142466 371953 0 54546 219980 36494 50934 GLYCERIC ACID 1776091 1955496 2091134 2774841 3337867 3465058 1347838 2739365 2341205 5334974 5250783 5295341 Glycocholic Acid (GCA) 7312 26705 36764 0 11721 13635 3769 29346 17826 37515 41855 46487 GUANIDINOACETATE 398763 749711 722493 324844 708730 724486 420860 838770 900818 752625 718025 833052 GUANINE 158920 290696 190563 2596993 512360 684122 512092 1078778 1042008 409010 209683 265473 Guanosine 289409 188965 206925 1488766 913863 1092340 399572 1078644 912663 219315 421623 268846 HEXANESULFONIC ACID-Sulfate 15835 47200 42329 10836 46465 40762 5841 71251 48596 47950 64234 62683 HOMOCYSTEINE 33828 46897 64121 32112 31561 39559 28247 45699 50023 50402 57331 29239 INDOXYL SULFATE 21855 102035 82265 26318 192648 212557 41805 355120 264290 16475 9628 16866 ISOCITRIC ACID 165000000 379000000 363000000 103000000 336000000 325000000 75900000 307000000 254000000 255000000 262000000 289000000 Kynurenic Acid 551292 2078643 2096313 324608 2493578 2430157 986428 9101924 6239079 1746875 2256409 2147557 L-2-PHOSPHOGLYCERIC ACID 8916747 14200000 12200000 9172782 10600000 8845096 1010720 2032953 1934932 28300000 31100000 35000000 LACTATE 40300000 74500000 76000000 31900000 72700000 74000000 36300000 91700000 84800000 83800000 88700000 80500000 LEUCINE 165070 497608 452626 160225 305939 320249 48341 282330 247092 423680 461198 531609 Leucine-D10 124527 147286 112407 116613 111389 121059 108305 117202 128237 119396 106894 108090 L-GLUTAMIC ACID 29500000 53000000 50700000 58900000 67900000 74800000 7943510 24200000 22000000 101000000 93100000 96300000 L-GLUTAMINE 230336 2193878 2127760 1243924 7125006 6483896 26943 217960 183399 16900000 18200000 17900000 Linoleic Acid (18:2) 58673 71267 1341357 87275 202654 1670994 16100000 275928 2477268 1847678 214563 369477 L-ISOLEUCINE 152738 495855 135491 53597 186775 109948 32266 118530 111511 153467 173765 166900 L-KYNURENINE 86853 232852 247994 345975 385272 431742 102466 823260 586104 208763 244739 246857 L-Leucine-13C6 157776 133073 106510 158651 149973 128154 141632 136672 132461 143130 117004 123172 L-METHIONINE 415362 740548 789038 856831 858226 981055 116692 527146 502665 657283 646550 637420 L-Phenylalanine-13C6 1713900 1511788 1568816 1791200 1577680 1521905 1671716 1592145 1711843 1550378 1398003 1410128 L-TYROSINE 1186724 3121609 3178293 1828501 4307725 4636458 319985 1613655 1346995 1128058 1027129 1175980 L-Tyrosine-13C6 644869 484085 484050 725825 534817 509917 681028 547936 605396 548425 504286 516528 L-VALINE 195596 411622 452558 183495 350014 371103 61250 215170 285400 382090 428053 501322 LysoPE (16:0) 57691 61414 265661 61521 63870 214337 390129 81376 66783 209633 54926 113048 LysoPE (18:0) 76528 55972 427843 71162 93427 257087 1103248 186321 267838 191447 40264 80784 LysoPE (18:1) 20699 5635 84978 206368 31841 248920 609096 52799 129878 592618 28317 300543 MALATE 11300000 26000000 20800000 64600000 79900000 81500000 18700000 71000000 61600000 73300000 80400000 76500000 Mannitol 511054 2540667 2334235 387642 1928945 2337105 598037 1478359 1327338 1263488 2086661 1838922 Monobutyl phthalate 2040500 2230803 1119019 1025135 1339242 936355 1112691 2260456 1009143 813011 1608511 1108951 N-Acetylaspartylglutamic acid 8553 77433 73902 15815 100400 100420 5910 116215 114760 68112 88277 85688 N-ACETYL-DL-GLUTAMIC ACID 355121 798790 824472 133783 658128 664384 88245 876689 707538 569729 659263 615978 N-ACETYL-D-MANNOSAMINE 660014 749100 944537 661018 975272 1013018 542756 892482 952473 392824 349824 349226 N-ACETYL-L-ASPARTIC ACID 195703 481476 461405 110210 654832 633408 73276 530250 573140 215825 233394 269553 NALPHA-ACETYL-L-LYSINE 141959 205584 176135 58619 160930 162520 39457 81337 122683 172170 221428 236148 N-BOC-L-Alanine 47395 266757 320910 63623 183392 178142 39027 275207 230534 303995 430477 212457 N-BOC-L-Aspartic Acid_R1 84200000 97300000 94700000 87200000 95100000 95400000 78200000 101000000 94600000 80700000 77400000 82300000 N-BOC-L-Aspartic Acid_R2 15900000 18000000 17700000 15900000 17900000 18100000 14700000 19500000 17800000 14800000 14400000 15300000 N-BOC-L-tert-Leucine_R1 114000000 108000000 109000000 114000000 113000000 111000000 109000000 113000000 107000000 91700000 107000000 104000000 N-BOC-L-tert-Leucine_R2 50200000 47000000 47500000 51100000 49200000 48800000 48200000 47500000 46700000 39500000 47100000 46000000 N-BOC-L-Tryptophan_R1 51800000 48600000 48700000 49400000 51000000 52000000 52100000 48800000 50400000 46600000 48100000 49700000 N-BOC-L-Tryptophan_R2 44300000 40600000 42400000 42800000 43100000 44400000 45400000 40300000 43000000 39400000 41200000 42400000 NICOTINAMIDE 81206 208286 220161 64872 182828 191900 58080 301090 189100 193873 202134 190173 Nicotinamide ribotide 2156861 1982286 2379900 1524173 1122084 1158987 1000914 1390963 1171018 1962754 1624426 1401804 N-METHYL-L-GLUTAMATE 173736 235871 252502 123557 221636 184583 43157 78415 84893 181784 219286 230865 Pantothenic Acid 45500000 147000000 146000000 14700000 88700000 86600000 15700000 123000000 99100000 217000000 240000000 243000000 P-Cresol Sulfate 12100000 37200000 37800000 6099778 36400000 35900000 1302542 6245404 5240419 58200000 70500000 70800000 PHOSPHONOACETATE 164730 136468 163906 62093 96696 285440 17592 61732 64212 383280 447395 427962 Plasmenyl-LysoPE (P-18:1) 0 23573 97700 14556 11520 46378 160403 26221 45152 37823 0 23894 Pyruvate 11300000 19600000 9863633 8139468 9511240 19200000 6453842 11800000 16600000 14900000 10700000 12100000 Salicylic Acid-D4 13700000 13200000 11500000 14100000 10200000 8841184 13200000 12000000 13600000 12200000 12000000 9997683 SARCOSINE/BETA-ALANINE 190218 177511 212601 260329 167597 121916 160127 74430 75080 206665 296324 220586 SUCCINATE 41000000 25600000 20700000 60600000 18000000 16600000 11700000 40200000 36000000 19600000 15900000 17800000 Succinic-2,2,3,3-D4 Acid 20700000 16400000 15500000 21000000 16100000 15800000 19900000 17200000 19100000 14400000 13600000 13600000 TARTARIC ACID 455342 594742 596882 458123 560243 501763 263126 116646 143623 1253032 1345593 1242045 TAURINE 11400000 18900000 18200000 22400000 26200000 27100000 20000000 27900000 27000000 30100000 30600000 30400000 Taurochenodesoxycholic acid (T-CDCA) 17467 30473 37045 0 6843 16058 0 4786 13408 21653 24268 24312 Taurocholic acid (TCA) 16475 34565 43268 4089 13434 14969 5882 6178 46001 13402 14921 16640 Testosterone sulfate 84762 132112 185524 20886 114716 129575 64488 184070 166829 81568 110480 83317 THREONINE/HOMOSERINE 773951 2460749 2668048 602882 4238924 4834593 73548 940022 578866 4971680 5664946 5853571 Tryptophan 1591873 5580943 5405835 862346 4044285 4114105 312249 1133324 918118 3214414 3494288 3626161 Tryptophan-2,3,3-D3 18400000 17600000 16600000 17900000 17400000 16800000 17200000 16200000 16500000 17300000 16400000 16500000 URATE_R1 80200000 120000000 122000000 89500000 124000000 130000000 58300000 181000000 160000000 150000000 151000000 157000000 URATE_R2 119172 203066 181888 182722 194431 193875 115498 375486 338127 279025 288009 282597 URIDINE 5294203 13900000 13100000 7795740 13200000 14700000 1183226 8922563 6685619 5917260 6039712 7125939 UROCANATE 159753 173732 153422 202951 337869 509037 302658 862005 834253 310907 350495 320088 Vanilloylglycine 106821 446859 433562 185860 1556572 1467426 77693 669152 523246 156507 184472 219672 XANTHINE 68442 303837 233831 199435 254350 264232 10525 125775 122042 24412 85851 28217 Xanthurenic Acid 349647 1130766 1149739 38212 275964 267382 160953 1342606 1040301 109459 125334 129291 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention Index Moverz Quant Local ID PubChem CID KEGG ID mass spectrum 2,4-Dinitrophenol (herbicide) 11.04 1493 183.0048 2-hydroxyglutarate 1.39 43 147.0297 2-Hydroxyhippuric acid 7.40 10253 194.0455 3,4-Dihydroxybenzenesulfonic Acid 6.75 189003 188.9860 3'-CMP 1.53 6131 322.0439 3-Hydroxydecanoic acid 11.31 26612 187.1336 3-HYDROXYKYNURENINE 3.12 89 223.0719 3-METHYL-2-OXOVALERIC ACID 6.87 47 129.0556 3-SULFINO-L-ALANINE 0.80 1549098 152.0018 4-Hydroxybenzenesulfonic Acid 7.16 4765 172.9911 4-oxoproline 1.75 107541 128.0352 5-HYDROXY-L-TRYPTOPHAN 6.81 144 219.0769 6-Hydroxycaproic acid_R1 7.65 14490 131.0712 6-Hydroxycaproic acid_R2 7.76 14490 131.0712 6-Hydroxycaproic acid_R3 7.91 14490 131.0712 ADP 1.07 6022 426.0214 ALDOPENTOSE 0.75 149.0452 a-LINOLENIC ACID 15.42 5280934 277.2167 ALPHA-HYDROXYISOBUTYRIC ACID 2.24 11671 103.0397 Arachidonic Acid (20:4) 15.91 444899 303.2324 ASCORBIC ACID 1.11 54670067 175.0245 ASCORBIC ACID-2H_R1 1.03 54670067 173.0088 ASCORBIC ACID-2H_R2 0.89 54670067 173.0088 ASPARTATE 0.64 83887 132.0301 BOC-L-Tyrosine_R1 10.00 206.0455 BOC-L-Tyrosine_R2 9.99 280.1185 CITRATE 1.85 311 191.0194 CMP 1.02 6131 322.0440 Creatine-D3 0.89 133.0810 Cyclic ADP-ribose 3.19 123847 540.0526 CYTIDINE 1.58 6175 242.0771 D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID_R1 0.68 193.0350 D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID_R2 0.78 193.0350 DISACCHARIDE (6C/6C)/2-alpha-D-glucosyl-D-glucose 0.73 377.0850 Docosahexaenoic Acid (22:6) 15.68 445580 327.2324 D-SACCHARIC ACID 0.72 33037 209.0298 Ferulic acid sulfate 8.20 6305574 273.0071 Fumaric Acid 1.94 444972 C00122 115.0035 GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE 0.71 195.0511 GLUTATHIONE 1.52 124886 306.0760 GLYCERIC ACID 0.80 439194 105.0185 Glycocholic Acid (GCA) 10.44 464.3005 GUANIDINOACETATE 0.75 763 116.0433 GUANINE 1.44 764 150.0414 Guanosine 6.22 6802 282.0837 HEXANESULFONIC ACID-Sulfate 8.10 79.9563 HOMOCYSTEINE 1.05 778 134.0267 INDOXYL SULFATE 7.74 92769 212.0020 ISOCITRIC ACID 1.14 1198 191.0194 Kynurenic Acid 7.70 3845 188.0350 L-2-PHOSPHOGLYCERIC ACID 0.77 439278 184.9851 LACTATE 1.32 612 89.0238 LEUCINE 2.51 857 130.0871 Leucine-D10 2.50 140.1498 L-GLUTAMIC ACID 0.76 33032 146.0456 L-GLUTAMINE 0.71 5961 145.0617 Linoleic Acid (18:2) 16.16 5280450 279.2324 L-ISOLEUCINE 2.29 6306 130.0871 L-KYNURENINE 6.51 161166 207.0767 L-Leucine-13C6 2.54 71309640 136.1071 L-METHIONINE 1.35 6137 148.0429 L-Phenylalanine-13C6 6.26 71309396 170.0915 L-TYROSINE 3.34 6057 180.0663 L-Tyrosine-13C6 3.35 12144755 186.0862 L-VALINE 1.12 6287 116.0714 LysoPE (16:0) 13.28 452.2775 LysoPE (18:0) 14.48 480.3081 LysoPE (18:1) 13.48 478.2930 MALATE 1.00 92824 133.0141 Mannitol 0.75 6251 181.0715 Monobutyl phthalate 11.40 8575 221.0816 N-Acetylaspartylglutamic acid 2.99 5255 303.0832 N-ACETYL-DL-GLUTAMIC ACID 2.14 185 188.0562 N-ACETYL-D-MANNOSAMINE 0.76 439281 256.0588 N-ACETYL-L-ASPARTIC ACID 1.43 65065 174.0408 NALPHA-ACETYL-L-LYSINE 1.27 92907 187.1085 N-BOC-L-Alanine 9.12 85082 188.0926 N-BOC-L-Aspartic Acid_R1 8.49 232.0821 N-BOC-L-Aspartic Acid_R2 8.47 158.0093 N-BOC-L-tert-Leucine_R1 10.86 156.0664 N-BOC-L-tert-Leucine_R2 10.86 230.1392 N-BOC-L-Tryptophan_R1 11.43 229.0614 N-BOC-L-Tryptophan_R2 11.45 303.1345 NICOTINAMIDE 1.48 936 121.0394 Nicotinamide ribotide 1.07 14180 379.0539 N-METHYL-L-GLUTAMATE 0.89 439377 160.0612 Pantothenic Acid 6.61 6613 218.1030 P-Cresol Sulfate 8.52 4615423 187.0067 PHOSPHONOACETATE 0.88 546 138.9799 Plasmenyl-LysoPE (P-18:1) 13.87 462.2981 Pyruvate 1.12 107735 87.0082 Salicylic Acid-D4 9.94 46782907 141.0494 SARCOSINE/BETA-ALANINE 0.86 88.0397 SUCCINATE 2.39 1110 117.0191 Succinic-2,2,3,3-D4 Acid 2.21 121.0436 TARTARIC ACID 0.84 444305 149.0089 TAURINE 0.64 1123 124.0062 Taurochenodesoxycholic acid (T-CDCA) 10.54 498.2883 Taurocholic acid (TCA) 9.88 514.2827 Testosterone sulfate 10.61 119207 367.1576 THREONINE/HOMOSERINE 0.69 118.0508 Tryptophan 7.66 6305 203.0825 Tryptophan-2,3,3-D3 7.66 206.1011 URATE_R1 1.77 1175 167.0210 URATE_R2 2.00 1175 167.0206 URIDINE 2.73 6029 243.0618 UROCANATE 1.97 736715 137.0355 Vanilloylglycine 7.63 3083688 224.0562 XANTHINE 2.41 1188 151.0260 Xanthurenic Acid 7.48 5699 204.0298 METABOLITES_END #END