#METABOLOMICS WORKBENCH amitch_20180415_201016 DATATRACK_ID:1380 STUDY_ID:ST000957 ANALYSIS_ID:AN001570 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 POSITIVE MS:MS_RESULTS_FILE ST000957_AN001570_Results.txt UNITS:peak height #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak height MS_METABOLITE_DATA_START Samples BLS001A BLS010A BLS010A_2 BLS002A BLS003A BLS010A_3 BLS001A_2 BLS001A_3 BLS002A_2 BLS003A_2 BLS003A_3 BLS002A_3 Factors Milk fraction:fat Milk fraction:fat Milk fraction:skim Milk fraction:fat Milk fraction:fat Milk fraction:whole Milk fraction:skim Milk fraction:whole Milk fraction:skim Milk fraction:skim Milk fraction:whole Milk fraction:whole 2-hydroxyglutarate+Na 92760 97079 99307 185733 34632 64360 183127 178811 164651 207108 151134 205255 2-Hydroxyphenylalanine 9699308 12000000 13000000 12400000 2217610 12400000 32400000 34000000 36900000 16300000 11200000 41200000 3'-CMP 182691 232149 79522 128305 122834 189146 406535 460762 128870 1063641 600989 375849 3-HYDROXYKYNURENINE 63835 49694 71126 8209 14302 66324 328912 319038 103994 176031 132286 124209 3-UREIDOPROPIONATE 52169 52190 125199 40263 41709 96210 86758 141711 87067 134502 85462 128036 4-AMINOBUTANOATE (GABA)_R1 3628852 9249179 10700000 1815608 878422 10000000 7252412 7790720 3615080 2944295 2414629 3642342 4-AMINOBUTANOATE (GABA)_R2 230997 603347 576808 178580 216813 586554 430624 476094 459420 844071 776208 462246 4-GUANIDINOBUTANOATE 178678 256427 300925 170718 147582 263159 203922 214175 270972 394635 394328 248877 5,6-DIHYDROURACIL 451121 959816 1184807 286720 233753 1165440 749915 893773 784976 1164685 788293 834315 5-AMINOLEVULINIC ACID 2170288 2976296 3161132 1469998 779333 2837059 3854778 3765178 3138782 2316106 2420530 3278077 5-HYDROXY-L-TRYPTOPHAN_R1 21079 30544 36073 6838 6719 22649 39634 39886 27057 28886 34332 37911 5-HYDROXY-L-TRYPTOPHAN_R2 18127 31037 32080 15563 4562 25351 42893 46002 33541 36011 30641 35477 5-Hydroxymethyl-2-furaldehyde 146000000 256000000 283000000 104000000 120000000 234000000 248000000 274000000 246000000 323000000 271000000 246000000 5-OXO-L-PROLINE 4444568 17300000 14900000 7481194 3195761 15200000 10400000 10800000 14900000 20600000 16100000 17600000 Acyl-Carnitine(5-OH) 418470 409857 521933 247831 132628 613969 2082995 1918878 1985000 1344524 1004557 2014247 ADENINE_R1 481073 191739 362522 84802 47534 632575 315901 325012 383322 467985 334394 391055 ADENINE_R2 146563 2041734 390452 251176 39548 1084221 165688 164364 376686 153520 44076 985587 a-Ketoglutaric Acid 314881 302201 357620 246465 166022 283873 525349 668566 476214 538304 535521 435935 ALANINE/SARCOSINE_R1 5116043 24000000 29500000 5887467 1590198 28500000 10800000 11100000 10900000 5325106 3241974 12300000 ALANINE/SARCOSINE_R2 1738541 2973247 3089365 958996 666371 2988000 3186787 3136873 2777500 3197584 2661224 2861835 ALDO/KETO-HEXOSE 88800000 61500000 55700000 46400000 48900000 55600000 60000000 57500000 46900000 46100000 47500000 50400000 Allopurinol 663023 306962 544031 1487089 301320 448869 312205 208663 1363682 471233 452852 1748076 ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE 8306337 11600000 13200000 4787966 4054222 16900000 15500000 12700000 14500000 8927218 10400000 14100000 Anthranilate 83453 55163 49379 57931 56207 46332 60193 75708 52808 125565 94990 60917 ASPARTATE_R1 2687532 6190108 4858204 1242428 1330831 4757722 2899273 2845641 3920556 1410554 1329700 3794219 ASPARTATE_R2 519256 808652 743748 471728 226886 0 661690 852941 587993 1080298 989960 972487 BETAINE 393000000 49800000 51200000 44600000 51600000 52400000 271000000 240000000 56400000 112000000 107000000 54600000 BOC-D-Phenylalanine 50600000 45400000 48600000 48800000 49200000 42600000 44500000 49300000 44700000 50600000 45700000 42200000 BOC-L-Tyrosine_R1 87500000 79200000 88800000 75500000 78900000 85100000 75100000 78300000 65700000 85900000 76100000 64600000 BOC-L-Tyrosine_R2 2460146 3921029 4730622 2872046 2618206 4243473 4437595 3952429 3977567 4070881 2859984 4010156 Caffeine-D3 35400000 29000000 31700000 35500000 25200000 31600000 33500000 31500000 33500000 32200000 33200000 33500000 Chenodeoxycholic Acid (CDCA)_R1 0 0 0 0 0 0 0 0 0 0 0 0 Chenodeoxycholic Acid (CDCA)_R2 0 0 0 0 0 0 0 0 0 0 4189 0 Chenodeoxycholyglycine (GCDCA)_R1 0 16470 19474 0 0 12031 5054 4255 0 0 0 0 Chenodeoxycholyglycine (GCDCA)_R2 0 10962 4885 0 0 7125 0 0 0 0 0 8155 Cholic Acid 0 0 0 0 0 0 0 0 0 0 0 0 Choline 206000000 386000000 362000000 335000000 257000000 360000000 382000000 388000000 522000000 807000000 688000000 558000000 CITRULLINE 2490328 6809064 6671479 3019779 1148018 7871398 4181282 3521245 4300860 2138495 2236608 4868055 CMP_R1 3226289 9101498 8816515 2889330 628196 6805244 6007700 7190775 5778035 4378264 3363194 5860529 CMP_R2 639400 2338018 3467631 332233 57088 3949700 2966057 2750602 3191668 627451 456545 3157604 CREATINE 336000000 543000000 587000000 199000000 141000000 531000000 651000000 676000000 542000000 585000000 517000000 568000000 Creatine-D3_R1 90400000 57700000 51700000 89900000 100000000 52500000 44400000 44000000 46200000 43200000 50600000 46300000 Creatine-D3_R2 2627030 2851174 3081474 2267274 1712673 2872996 2485551 2363200 1386808 1133741 1007661 1585499 CREATININE 187000000 405000000 457000000 131000000 122000000 445000000 320000000 339000000 402000000 405000000 344000000 388000000 Cyclic-ADP Ribose_R1 112402 208284 52840 362561 20731 138467 170505 171793 118761 242151 123990 254664 Cyclic-ADP Ribose_R2 44675 45118 0 77773 3722 27812 61824 30045 30332 75187 30015 82105 CYTIDINE 10200000 6185664 6783494 3317812 3629521 6564453 29700000 29000000 13900000 26600000 20200000 12600000 CYTOSINE 829650 2455044 2437184 702544 209586 1826495 1640360 2088782 1542023 1112408 907106 1563293 DEOXYCARNITINE 5015562 14100000 17500000 2127707 1649433 16000000 14500000 18000000 11100000 15100000 11100000 11400000 DL-5-HYDROXYLYSINE 0 0 0 0 0 0 0 0 0 0 0 0 Ergothioneine 1047994 908126 308246 1038125 855578 589259 1007071 812833 630320 1627642 1513703 1058594 Formyl-5-hydroxykynurenamine 139094 112342 118641 147867 114798 97041 107526 115429 111980 114578 122357 94388 GLUCOSAMINE/MANNOSAMINE 46400000 67800000 76800000 43800000 47900000 107000000 73500000 53200000 86700000 62400000 77700000 81400000 Glutathione Disulfide 636959 2763487 3445877 205943 519135 2686518 1311563 1329067 1991041 717213 522906 2448622 Glycerophosphocholine 459000000 779000000 811000000 387000000 254000000 784000000 724000000 767000000 667000000 715000000 589000000 657000000 GLYCINE 1339070 3477304 1958144 5312932 809825 2371468 1211164 1560467 1145907 1308346 1301572 1329237 Glycocholic Acid (GCA)_R1 0 0 0 0 0 0 0 0 0 0 0 0 Glycocholic Acid (GCA)_R2 0 0 0 0 0 0 0 0 0 0 0 0 Glycocholic Acid (GCA)_R3 0 0 0 0 0 0 0 0 0 0 0 0 Glycocholic Acid (GCA)_R4 0 0 0 0 0 0 0 0 0 0 0 0 Glycocholic Acid (GCA)_R5 0 13688 13709 0 0 13934 10838 5955 3309 6285 4248 0 Glycodeoxycholic acid (GDCA)_R1 0 0 0 0 0 0 0 0 0 0 0 0 Glycodeoxycholic acid (GDCA)_R2 0 0 0 0 0 3858 0 0 0 0 0 0 Glycodeoxycholic acid (GDCA)_R3 0 0 0 0 0 0 0 0 0 0 0 0 Glycodeoxycholic acid (GDCA)_R4 0 14541 15852 0 0 16456 5392 4231 0 0 0 0 Glycodeoxycholic acid (GDCA)_R5 0 7925 6034 0 0 4379 0 0 0 0 0 0 Glycoursodeoxycholic acid (G-UDCA)_R1 0 0 0 0 0 0 0 0 0 0 0 4242 Glycoursodeoxycholic acid (G-UDCA)_R2 0 0 0 0 0 0 0 0 0 0 0 0 Glycoursodeoxycholic acid (G-UDCA)_R3 0 0 0 0 0 0 0 0 0 0 0 0 GUANINE_R1 563856 4903821 2650818 10600000 1986787 3877270 2314076 3291870 6252590 14300000 11100000 8698861 GUANINE_R2 154264 532845 143226 528056 19542 299334 135269 90353 173264 131534 81407 416897 HEXOSE-DISACCHARIDE_R1 59200000 65600000 87700000 24800000 31700000 87700000 107000000 124000000 136000000 185000000 125000000 147000000 HEXOSE-DISACCHARIDE_R2 838990 1206517 1143118 1165346 2233891 1213520 960045 905381 948997 1728728 1728471 961213 Hippuric Acid 13800000 13000000 15700000 5426594 1872701 14100000 54300000 57500000 39700000 18800000 13400000 42400000 HOMOCYSTEINE 37314 0 0 0 0 0 0 0 0 0 0 0 Hydroxyhippuric acid 551623 591656 618576 205488 86600 438795 1418525 1526105 962395 791552 532033 1030355 Isobutyrylcarnitine_R1 28200000 76200000 89400000 27200000 11200000 98200000 89800000 77900000 112000000 78900000 68300000 102000000 Isobutyrylcarnitine_R2 5109950 973539 1230119 1166907 684575 1313786 19800000 19100000 7022322 5745524 4337090 7258613 Isocytosine 11900000 8074480 9260865 3554523 4125348 8576894 34800000 35600000 15700000 33000000 23300000 16000000 Isovalerylcarnitine_R1 2577738 638167 721638 781571 449664 923763 10500000 10300000 4456889 4047495 2973132 4778074 Isovalerylcarnitine_R2 1506596 345863 421109 452555 237200 472895 6110555 5669254 2462818 2181304 1619138 2583549 Isovalerylcarnitine_R3 113503 198401 262466 105507 37532 313704 430362 419208 634787 275970 206356 733058 Kynurenic Acid 414814 1418640 1817369 238801 805396 1569935 1525667 1669505 1713034 7259920 4921444 1792376 L-(+)-Lactic Acid 20400000 19200000 19500000 15700000 19000000 17300000 18000000 19200000 17800000 22000000 20800000 18400000 L-ANSERINE 0 146703 0 0 0 0 0 0 0 0 0 0 L-ARGININE 28200000 41800000 45700000 65400000 46900000 45900000 37300000 36300000 40100000 41500000 34400000 44100000 L-CARNITINE 469000000 796000000 899000000 305000000 212000000 883000000 943000000 988000000 796000000 722000000 613000000 823000000 L-CYSTATHIONINE 18883 0 21324 36495 15753 30101 16205 0 28628 0 20392 31353 L-Cystine 1328710 2957567 896581 9873424 637440 1318802 798709 1008582 934634 453654 508239 1067066 Leu Pro_R1 141044 168224 284725 173392 52855 202192 222176 194044 868548 329675 211302 601974 Leu Pro_R2 118873 111329 207719 93974 33163 119200 206740 192640 502909 246364 165487 393729 L-GLUTAMINE 4402614 225000000 258000000 19400000 521324 241000000 39100000 43600000 136000000 5816935 4416038 116000000 L-HISTIDINE 40600000 45700000 47700000 33000000 25800000 48300000 37500000 36400000 22100000 16700000 16200000 23900000 L-Isoleucine 11900000 46100000 51800000 13500000 3895915 46300000 40300000 39800000 26300000 37300000 25200000 31400000 L-KYNURENINE 416708 1224634 1332005 1702940 508523 1297788 1371350 1311124 1933538 5122600 3269713 2258588 LL-2,6-DIAMINOHEPTANEDIOATE 92295 119909 116251 50048 0 276669 368677 114387 710275 83727 104264 715811 L-LEUCINE_R1 35800000 113000000 137000000 32100000 8002381 113000000 123000000 125000000 68700000 76000000 50300000 81500000 L-LEUCINE_R2 175868 343849 584499 148120 77451 412883 348255 437689 208095 310287 217393 283033 L-Leucine 13C6_R1 37800000 35900000 34900000 35500000 33600000 30600000 35000000 35500000 31100000 37900000 35500000 33900000 L-Leucine 13C6_R2 0 35694 0 9792 0 0 0 0 0 0 8953 0 L-Leucine-D10_R1 32100000 31400000 30300000 28100000 27500000 26300000 28700000 30700000 26100000 31200000 28500000 26000000 L-Leucine-D10_R2 12547 0 48848 7553 0 0 11396 0 0 52630 8280 0 L-LYSINE_R1 3599752 3446189 2743480 5463348 1941203 2919714 4296163 4292248 3950814 3615061 3641321 4319961 L-LYSINE_R2 770779 764435 643295 947091 469358 787444 1313303 1481296 1291363 1382183 1317532 1496615 L-METHIONINE 4999564 17900000 19200000 7917883 1039355 18900000 24100000 24900000 21000000 13200000 10100000 25000000 L-Phenylalanine 13C6 29500000 31700000 30400000 28800000 28100000 28300000 29200000 31000000 26500000 30900000 28300000 28700000 L-PROLINE 26800000 60400000 61000000 44800000 15900000 59100000 61200000 61300000 57800000 67200000 57500000 59600000 L-SERINE 3268104 6349969 6360522 3986366 1667075 5776166 2954134 3503794 2292656 1565869 1582796 2521408 L-Tyrosine 13C6 5212962 5451212 5349401 4907046 4732551 4948494 4856992 5150985 4548389 5206194 4985645 4708424 LysoPC (16:0) 0 4099 0 0 3538 0 2950 0 0 0 0 5936 LysoPC (16:1) 0 0 0 0 0 0 0 0 0 0 0 0 LysoPC (18:2) 22060 191938 15680 162810 236155 104729 54810 4260 15948 13857 49372 138013 LysoPC (20:4) 0 0 0 0 0 0 0 0 0 0 0 0 LysoPE (18:0) 36874 97115 24958 39852 556988 46303 218305 32544 69668 145538 141374 162421 LysoPE (18:1)_R1 14356 347277 16034 120015 345036 173151 47097 0 15831 24896 73403 166261 LysoPE (18:1)_R2 0 100285 4152 64606 201852 46124 20916 0 11714 16913 39099 79687 LysoPE (22:6) 0 175321 16221 54306 59051 114659 26848 5059 17531 13374 24449 92639 METHYL BETA-D-GALACTOSIDE 0 0 0 507600 0 0 0 0 0 0 0 0 N(PAI)-METHYL-L-HISTIDINE 11400000 14000000 16100000 2919163 28800000 15800000 11600000 12300000 2193798 16700000 16100000 2207430 N1-Methyl-2-pyridone-5-carboxamide_R1 279174 2459014 3221002 300326 215203 3975407 996976 841893 2574810 1645932 1664545 2551774 N1-Methyl-2-pyridone-5-carboxamide_R2 275220 2231716 2889526 271959 187755 3657396 285238 322457 732714 868400 1026250 701785 N1-Methyl-4-pyridone-5-carboxamide 2020143 12100000 15000000 2271880 1875992 16700000 5053066 4614470 12200000 13600000 11000000 12000000 N-Acetyl-Arginine 101128 382624 413810 64945 50352 347574 366408 395825 342438 361820 295239 339614 N-ACETYL-L-ASPARTIC ACID 72907 117936 138100 57222 51990 109981 156328 154077 201867 196431 203185 193398 N-ALPHA-ACETYL-L-LYSINE 2117307 6447238 7834932 1167364 282754 7608493 7065714 7586128 5512439 3093961 2566152 5714509 N-BOC-L-Aspartic Acid_R1 14400000 13300000 13100000 12900000 13300000 11000000 11900000 13100000 11000000 13500000 12800000 10900000 N-BOC-L-Aspartic Acid_R2 788122 976009 1133355 746734 730797 1358203 1400345 1378940 1116754 1242486 1021465 1211479 N-BOC-L-tert-Leucine 14400000 11100000 13200000 12400000 12200000 10800000 12700000 14000000 11900000 15400000 13400000 11700000 N-BOC-L-Tryptophan_R1 32300000 26200000 30400000 30700000 33600000 27200000 28500000 28400000 28300000 27200000 28000000 27400000 N-BOC-L-Tryptophan_R2 3352987 2690597 3398476 3628435 4022371 3506778 3199390 3072706 3352617 2813012 2980718 3062418 NICOTINAMIDE_R1 6897200 5265036 3234839 3432638 4369835 5177225 18100000 18300000 9405989 33300000 19100000 11600000 NICOTINAMIDE_R2 4768670 13500000 22100000 252797 1344442 23400000 16100000 15100000 19900000 9627780 4733593 15700000 NICOTINAMIDE MONONUCLEOTIDE 27900000 45500000 50200000 7241241 4156387 53000000 94300000 87100000 23000000 37500000 25800000 24400000 NICOTINAMIDE-N-OXIDE 82940 215278 234554 53673 45842 223341 239795 227389 229336 156192 135778 251794 N-METHYL-D-ASPARTIC ACID 96900000 210000000 200000000 200000000 26700000 194000000 154000000 163000000 174000000 79300000 69700000 187000000 Octanoylcarnitine 147842 436812 516018 133320 85181 551341 378366 343205 746514 757803 493231 912257 ORNITHINE 745025 1630020 1415197 1222873 480688 1430690 748904 695877 1155839 525640 672951 1160361 Orthophosphate 4167405 2947857 2501652 7025341 2343998 2110987 1971366 2145401 1418138 1839870 1914384 1666769 Pantothenic Acid 35000000 235000000 290000000 10800000 11800000 288000000 138000000 140000000 71900000 112000000 91900000 76600000 Phenylalanine 26100000 138000000 163000000 21300000 6814622 146000000 89500000 96200000 71100000 55600000 37000000 82300000 PHOSPHOCHOLINE 717000000 1410000000 1510000000 527000000 432000000 1470000000 1260000000 1320000000 851000000 1120000000 1000000000 827000000 PIPECOLATE/L-PIPECOLIC ACID_R1 12300000 4798671 6122005 4507402 1094428 5470439 35800000 36200000 14400000 8805356 6556988 14200000 PIPECOLATE/L-PIPECOLIC ACID_R2 2892874 4287032 5042040 1549322 886319 4648172 9466059 9674856 6001797 8545745 6659124 5849706 Proprionylcarnitine 29200000 55500000 65900000 20900000 11200000 74200000 94700000 84600000 63300000 67600000 57600000 67500000 PYRIDINE-2,3-DICARBOXYLATE 144019 280381 297546 122829 107790 185350 258512 330528 161149 572232 441740 199770 PYRIDOXAL 7300920 15500000 19600000 4685234 2424046 20200000 17500000 17000000 14700000 18500000 13900000 16300000 QUINATE_R1 929687 391505 537490 87845 70607 655044 770310 578433 625470 538552 515658 528205 QUINATE_R2 254205 704632 909738 186040 162031 944300 793972 764400 904220 845865 745571 809613 SPERMIDINE 5600973 49000000 8190723 48800000 2057960 29000000 35500000 24200000 18900000 30700000 28200000 58000000 SPERMINE 730688 8365555 1156766 4301491 608416 5068831 9041641 6681306 4451617 8474068 6076797 13900000 Stachydrine 4068280 1038024 1269079 495174 19700000 1146143 10800000 11300000 2073422 120000000 97100000 1993478 TAURINE 12000000 13000000 9029570 23300000 21800000 9315264 5126436 5309960 9162842 10200000 19000000 8033420 THREONINE/HOMOSERINE 4327685 12400000 14200000 8839897 1613134 12200000 8212048 8167540 17100000 5934111 5165789 17100000 Trigonelline 9998955 12200000 12200000 6416987 7352245 12100000 15900000 16700000 16400000 19400000 17100000 17200000 Tryptophan 9068285 18900000 21900000 4503465 1657820 21000000 33400000 32500000 21300000 7594509 5355608 24800000 Tryptophan-2,3,3-D3 106000000 109000000 107000000 104000000 106000000 100000000 107000000 105000000 95100000 108000000 101000000 104000000 Tryptophan-2,3,3-D3-NH3 43400000 44900000 43900000 42700000 44000000 40900000 43600000 42900000 38500000 44700000 41000000 42500000 Tryptophan-NH3 3928661 8267473 9672573 1973751 738823 9002842 14500000 14400000 9251853 3223889 2387437 10800000 URATE 32300000 92800000 102000000 32200000 18800000 84200000 70700000 76500000 61000000 154000000 110000000 67700000 URIDINE 1121536 2280159 2401690 1656640 119217 3852157 3767735 3337448 4492772 1822410 1401903 5158994 UROCANATE 2081888 9862767 11500000 2034716 3014694 13100000 4515400 4040801 15500000 22700000 16500000 15000000 Ursodeoxycholic Acid (UDCA)_R1 0 0 0 0 0 0 0 0 0 0 0 0 Ursodeoxycholic Acid (UDCA)_R2 0 0 0 0 0 0 0 0 0 0 0 0 Xanthurenic Acid 184931 70983 88659 23204 99129 72100 727879 712893 153689 837875 590580 170660 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention Index Moverz Quant Local ID PubChem CID KEGG ID mass spectrum 2-hydroxyglutarate+Na 1.49 171.0268 2-Hydroxyphenylalanine 3.34 6950574 182.0810 3'-CMP 1.63 6131 324.0590 3-HYDROXYKYNURENINE 3.14 89 225.0869 3-UREIDOPROPIONATE 1.19 111 133.0608 4-AMINOBUTANOATE (GABA)_R1 0.79 119 104.0711 4-AMINOBUTANOATE (GABA)_R2 0.93 119 104.0711 4-GUANIDINOBUTANOATE 1.58 500 146.0924 5,6-DIHYDROURACIL 1.31 649 115.0505 5-AMINOLEVULINIC ACID 0.73 137 132.0656 5-HYDROXY-L-TRYPTOPHAN_R1 6.66 144 221.0921 5-HYDROXY-L-TRYPTOPHAN_R2 6.88 144 221.0920 5-Hydroxymethyl-2-furaldehyde 0.80 237332 127.0392 5-OXO-L-PROLINE 1.75 7405 130.0500 Acyl-Carnitine(5-OH) 6.73 262.1648 ADENINE_R1 1.44 190 136.0617 ADENINE_R2 1.54 190 136.0616 a-Ketoglutaric Acid 1.09 51 147.0289 ALANINE/SARCOSINE_R1 0.71 90.0555 ALANINE/SARCOSINE_R2 0.90 90.0555 ALDO/KETO-HEXOSE 0.69 203.0527 Allopurinol 6.05 2094 137.0459 ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE 0.89 162.0762 Anthranilate 8.61 227 120.0447 ASPARTATE_R1 0.71 5960 134.0449 ASPARTATE_R2 0.60 5960 134.0449 BETAINE 0.98 247 118.0865 BOC-D-Phenylalanine 11.41 637610 166.0863 BOC-L-Tyrosine_R1 10.00 182.0812 BOC-L-Tyrosine_R2 10.00 304.1153 Caffeine-D3 7.89 13001298 198.1065 Chenodeoxycholic Acid (CDCA)_R1 12.37 357.2783 Chenodeoxycholic Acid (CDCA)_R2 12.26 357.2783 Chenodeoxycholyglycine (GCDCA)_R1 11.30 450.3210 Chenodeoxycholyglycine (GCDCA)_R2 11.45 450.3207 Cholic Acid 11.15 221493 373.2735 Choline 0.85 305 104.1074 CITRULLINE 0.78 9750 176.1032 CMP_R1 1.01 6131 324.0589 CMP_R2 1.22 6131 324.0589 CREATINE 0.89 586 132.0769 Creatine-D3_R1 0.89 135.0956 Creatine-D3_R2 0.69 157.0795 CREATININE 0.92 588 114.0666 Cyclic-ADP Ribose_R1 3.11 123847 542.0686 Cyclic-ADP Ribose_R2 3.19 123847 542.0690 CYTIDINE 1.56 6175 244.0923 CYTOSINE 1.01 597 112.0510 DEOXYCARNITINE 1.35 725 146.1176 DL-5-HYDROXYLYSINE 0.61 1029 163.1076 Ergothioneine 1.08 5351619 231.0986 Formyl-5-hydroxykynurenamine 11.13 440743 209.0918 GLUCOSAMINE/MANNOSAMINE 0.80 180.0867 Glutathione Disulfide 3.82 65359 307.0830 Glycerophosphocholine 0.75 71920 258.1100 GLYCINE 0.71 750 76.0400 Glycocholic Acid (GCA)_R1 10.46 488.2982 Glycocholic Acid (GCA)_R2 10.46 448.3056 Glycocholic Acid (GCA)_R3 10.46 430.2951 Glycocholic Acid (GCA)_R4 10.38 466.3164 Glycocholic Acid (GCA)_R5 10.46 466.3164 Glycodeoxycholic acid (GDCA)_R1 11.44 432.3105 Glycodeoxycholic acid (GDCA)_R2 11.30 472.3030 Glycodeoxycholic acid (GDCA)_R3 11.45 472.3030 Glycodeoxycholic acid (GDCA)_R4 11.30 432.3102 Glycodeoxycholic acid (GDCA)_R5 11.30 414.2997 Glycoursodeoxycholic acid (G-UDCA)_R1 10.63 432.3109 Glycoursodeoxycholic acid (G-UDCA)_R2 10.63 414.2997 Glycoursodeoxycholic acid (G-UDCA)_R3 10.64 450.3210 GUANINE_R1 1.44 764 152.0565 GUANINE_R2 1.77 764 152.0567 HEXOSE-DISACCHARIDE_R1 0.72 365.1052 HEXOSE-DISACCHARIDE_R2 1.01 365.1053 Hippuric Acid 7.93 464 180.0656 HOMOCYSTEINE 1.01 778 136.0425 Hydroxyhippuric acid 7.92 10253 196.0394 Isobutyrylcarnitine_R1 7.51 10177002 232.1543 Isobutyrylcarnitine_R2 7.42 10177002 232.1544 Isocytosine 1.56 66950 112.0510 Isovalerylcarnitine_R1 8.04 169235 246.1699 Isovalerylcarnitine_R2 8.18 169235 246.1699 Isovalerylcarnitine_R3 8.25 169235 246.1699 Kynurenic Acid 7.71 3845 190.0499 L-(+)-Lactic Acid 0.76 612 91.0395 L-ANSERINE 0.75 112072 241.1296 L-ARGININE 0.70 6322 175.1189 L-CARNITINE 0.96 10917 162.1125 L-CYSTATHIONINE 0.67 439258 223.0740 L-Cystine 0.70 67678 241.0309 Leu Pro_R1 7.34 229.1546 Leu Pro_R2 7.18 229.1546 L-GLUTAMINE 0.71 5961 147.0764 L-HISTIDINE 0.69 6274 156.0768 L-Isoleucine 2.22 6306 132.1021 L-KYNURENINE 6.51 161166 209.0919 LL-2,6-DIAMINOHEPTANEDIOATE 0.88 439283 191.1028 L-LEUCINE_R1 2.53 857 132.1021 L-LEUCINE_R2 2.45 857 132.1021 L-Leucine 13C6_R1 2.53 138.1221 L-Leucine 13C6_R2 2.44 138.1221 L-Leucine-D10_R1 2.49 142.1647 L-Leucine-D10_R2 2.41 142.1648 L-LYSINE_R1 0.63 5962 147.1128 L-LYSINE_R2 0.70 5962 147.1127 L-METHIONINE 1.38 6137 150.0584 L-Phenylalanine 13C6 6.26 172.1063 L-PROLINE 0.84 145742 116.0710 L-SERINE 0.70 5951 106.0503 L-Tyrosine 13C6 3.34 188.1009 LysoPC (16:0) 13.64 518.3213 LysoPC (16:1) 12.84 24779461 494.3239 LysoPC (18:2) 13.03 520.3398 LysoPC (20:4) 13.82 544.3394 LysoPE (18:0) 14.48 482.3242 LysoPE (18:1)_R1 13.46 9547071 480.3085 LysoPE (18:1)_R2 13.63 9547071 480.3086 LysoPE (22:6) 12.92 526.2922 METHYL BETA-D-GALACTOSIDE 0.82 94214 217.0667 N(PAI)-METHYL-L-HISTIDINE 0.71 64969 170.0920 N1-Methyl-2-pyridone-5-carboxamide_R1 5.22 153.0657 N1-Methyl-2-pyridone-5-carboxamide_R2 5.29 153.0657 N1-Methyl-4-pyridone-5-carboxamide 4.82 440810 153.0658 N-Acetyl-Arginine 1.57 67427 217.1295 N-ACETYL-L-ASPARTIC ACID 1.41 65065 176.0555 N-ALPHA-ACETYL-L-LYSINE 1.25 92907 189.1232 N-BOC-L-Aspartic Acid_R1 8.50 134.0449 N-BOC-L-Aspartic Acid_R2 8.50 256.0788 N-BOC-L-tert-Leucine 10.88 2734668 132.1020 N-BOC-L-Tryptophan_R1 11.44 205.0971 N-BOC-L-Tryptophan_R2 11.44 327.1311 NICOTINAMIDE_R1 1.57 936 123.0556 NICOTINAMIDE_R2 1.37 936 123.0556 NICOTINAMIDE MONONUCLEOTIDE 1.05 14180 335.0635 NICOTINAMIDE-N-OXIDE 1.54 139.0497 N-METHYL-D-ASPARTIC ACID 0.75 22880 148.0605 Octanoylcarnitine 10.51 11953814 288.2168 ORNITHINE 0.63 6262 133.0973 Orthophosphate 0.76 1061 98.9844 Pantothenic Acid 6.61 6613 220.1179 Phenylalanine 6.27 6140 166.0863 PHOSPHOCHOLINE 0.71 1014 184.0733 PIPECOLATE/L-PIPECOLIC ACID_R1 1.20 439227 130.0865 PIPECOLATE/L-PIPECOLIC ACID_R2 1.28 439227 130.0864 Proprionylcarnitine 6.79 107738 218.1388 PYRIDINE-2,3-DICARBOXYLATE 1.76 1066 168.0283 PYRIDOXAL 1.87 1050 168.0654 QUINATE_R1 1.08 6508 193.0707 QUINATE_R2 0.89 6508 193.0708 SPERMIDINE 0.56 1102 146.1652 SPERMINE 0.54 1103 203.2231 Stachydrine 1.04 115244 144.1020 TAURINE 0.70 1123 126.0223 THREONINE/HOMOSERINE 0.72 120.0657 Trigonelline 0.93 5570 138.0551 Tryptophan 7.67 6305 205.0974 Tryptophan-2,3,3-D3 7.66 208.1163 Tryptophan-2,3,3-D3-NH3 7.67 191.0898 Tryptophan-NH3 7.67 188.0707 URATE 1.75 1175 169.0355 URIDINE 2.71 6029 267.0586 UROCANATE 1.93 736715 139.0502 Ursodeoxycholic Acid (UDCA)_R1 11.41 357.2783 Ursodeoxycholic Acid (UDCA)_R2 11.51 357.2783 Xanthurenic Acid 7.46 5699 206.0448 METABOLITES_END #END