#METABOLOMICS WORKBENCH juliehaines_20251202_070044 DATATRACK_ID:6800 STUDY_ID:ST004413 ANALYSIS_ID:AN007381 PROJECT_ID:PR002788 VERSION 1 CREATED_ON December 2, 2025, 7:28 am #PROJECT PR:PROJECT_TITLE Altered Hepatic Metabolism in Down Syndrome PR:PROJECT_SUMMARY Trisomy 21 (T21) gives rise to Down syndrome (DS), the most commonly occurring PR:PROJECT_SUMMARY chromosomal abnormality in humans. T21 affects nearly every organ and tissue PR:PROJECT_SUMMARY system in the body, predisposing individuals with DS to congenital heart PR:PROJECT_SUMMARY defects, autoimmunity, and Alzheimer’s disease, among other co-occurring PR:PROJECT_SUMMARY conditions. Here, using multi-omic analysis of plasma from more than 400 people, PR:PROJECT_SUMMARY we report broad metabolic changes in the population with DS typified by PR:PROJECT_SUMMARY increased bile acid levels and protein signatures of liver dysfunction. In a PR:PROJECT_SUMMARY mouse model of DS, we demonstrate conservation of perturbed bile acid metabolism PR:PROJECT_SUMMARY accompanied by liver pathology. Bulk RNA-sequencing revealed widespread impacts PR:PROJECT_SUMMARY of the Dp16 model on hepatic metabolism and inflammation, while single-cell PR:PROJECT_SUMMARY transcriptomics highlighted cell types associated with these observations. PR:PROJECT_SUMMARY Modulation of dietary fat profoundly impacted gene expression, bile acids, and PR:PROJECT_SUMMARY liver pathology. Overall, these data represent evidence for altered hepatic PR:PROJECT_SUMMARY metabolism in DS that could be modulated by diet. PR:INSTITUTE University of Colorado Anschutz Medical Campus PR:LABORATORY Lab of Angelo D'Alessandro in collaboration with labs of Kelly Sullivan and PR:LABORATORY Joaquin Espinosa PR:LAST_NAME Haines PR:FIRST_NAME Julie PR:ADDRESS 12801 E 17th Ave, Room 1303, Aurora, Colorado, 80045, USA PR:EMAIL julie.haines@cuanschutz.edu PR:PHONE 3037243339 #STUDY ST:STUDY_TITLE Plasma metabolomics characterization of mouse models of Down syndrome Dp16 and ST:STUDY_TITLE Dp16-2xIfnrs versus WT mice ST:STUDY_SUMMARY Metabolomics of plasma at baseline from adult mice comparing WT, the Dp16 Down ST:STUDY_SUMMARY syndrome mouse model, and Dp16-2xIfnrs, where genome editing has been utilized ST:STUDY_SUMMARY to correct the dosage of the Ifnr locus within a mouse model of DS. Within this ST:STUDY_SUMMARY data and lipidomics data collected on the same samples (see study part 1), bile ST:STUDY_SUMMARY acids were the pathway most elevated in Dp16 animals, with 12 of 17 ST:STUDY_SUMMARY significantly elevated. Dp16-2xIfnrs animals retained elevated levels of plasma ST:STUDY_SUMMARY bile acids. ST:INSTITUTE University of Colorado Anschutz Medical Campus ST:LAST_NAME Haines ST:FIRST_NAME Julie ST:ADDRESS 12801 E 17th Ave, Room 1303, Aurora, Colorado, 80045, USA ST:EMAIL julie.haines@cuanschutz.edu ST:PHONE 3037243339 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:GENDER Male and female #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 - F2-51-02- Chromosome 21 status:Dp16 | Sex:Female | Sample source:plasma RAW_FILE_NAME(raw file name)=F2-51-02.raw SUBJECT_SAMPLE_FACTORS - F2-51-03- Chromosome 21 status:Dp16 | Sex:Female | Sample source:plasma RAW_FILE_NAME(raw file name)=F2-51-03.raw SUBJECT_SAMPLE_FACTORS - F2-51-04- Chromosome 21 status:Dp16 | Sex:Female | Sample source:plasma RAW_FILE_NAME(raw file name)=F2-51-04.raw SUBJECT_SAMPLE_FACTORS - F2-51-05- Chromosome 21 status:Dp16 | Sex:Female | Sample source:plasma RAW_FILE_NAME(raw file name)=F2-51-05.raw SUBJECT_SAMPLE_FACTORS - F2-51-06- Chromosome 21 status:Dp16 | Sex:Female | Sample source:plasma RAW_FILE_NAME(raw file name)=F2-51-06.raw SUBJECT_SAMPLE_FACTORS - F2-51-07- Chromosome 21 status:Dp16 | Sex:Male | Sample source:plasma RAW_FILE_NAME(raw file name)=F2-51-07.raw SUBJECT_SAMPLE_FACTORS - F2-51-08- Chromosome 21 status:Dp16 | Sex:Male | Sample source:plasma RAW_FILE_NAME(raw file name)=F2-51-08.raw SUBJECT_SAMPLE_FACTORS - F2-51-09- Chromosome 21 status:Dp16 | Sex:Male | Sample source:plasma RAW_FILE_NAME(raw file name)=F2-51-09.raw SUBJECT_SAMPLE_FACTORS - F2-51-10- Chromosome 21 status:Dp16 | Sex:Male | Sample source:plasma RAW_FILE_NAME(raw file name)=F2-51-10.raw SUBJECT_SAMPLE_FACTORS - F2-51-11- Chromosome 21 status:Dp16 | Sex:Male | Sample source:plasma RAW_FILE_NAME(raw file name)=F2-51-11.raw SUBJECT_SAMPLE_FACTORS - F2-51-12- Chromosome 21 status:Dp16 | Sex:Male | Sample source:plasma RAW_FILE_NAME(raw file name)=F2-51-12.raw SUBJECT_SAMPLE_FACTORS - F2-51-13- Chromosome 21 status:Dp16 | Sex:Male | Sample source:plasma RAW_FILE_NAME(raw file name)=F2-51-13.raw SUBJECT_SAMPLE_FACTORS - F2-51-14- Chromosome 21 status:Dp16-2xIfnrs | Sex:Female | Sample source:plasma RAW_FILE_NAME(raw file name)=F2-51-14.raw SUBJECT_SAMPLE_FACTORS - F2-51-15- Chromosome 21 status:Dp16-2xIfnrs | Sex:Female | Sample source:plasma RAW_FILE_NAME(raw file name)=F2-51-15.raw SUBJECT_SAMPLE_FACTORS - F2-51-16- Chromosome 21 status:Dp16-2xIfnrs | Sex:Female | Sample source:plasma RAW_FILE_NAME(raw file name)=F2-51-16.raw SUBJECT_SAMPLE_FACTORS - F2-51-17- Chromosome 21 status:Dp16-2xIfnrs | Sex:Female | Sample source:plasma RAW_FILE_NAME(raw file name)=F2-51-17.raw SUBJECT_SAMPLE_FACTORS - F2-51-18- Chromosome 21 status:Dp16-2xIfnrs | Sex:Female | Sample source:plasma RAW_FILE_NAME(raw file name)=F2-51-18.raw SUBJECT_SAMPLE_FACTORS - F2-51-19- Chromosome 21 status:Dp16-2xIfnrs | Sex:Male | Sample source:plasma RAW_FILE_NAME(raw file name)=F2-51-19.raw SUBJECT_SAMPLE_FACTORS - F2-51-20- Chromosome 21 status:Dp16-2xIfnrs | Sex:Male | Sample source:plasma RAW_FILE_NAME(raw file name)=F2-51-20.raw SUBJECT_SAMPLE_FACTORS - F2-51-21- Chromosome 21 status:Dp16-2xIfnrs | Sex:Male | Sample source:plasma RAW_FILE_NAME(raw file name)=F2-51-21.raw SUBJECT_SAMPLE_FACTORS - F2-51-22- Chromosome 21 status:Dp16-2xIfnrs | Sex:Male | Sample source:plasma RAW_FILE_NAME(raw file name)=F2-51-22.raw SUBJECT_SAMPLE_FACTORS - F2-51-23- Chromosome 21 status:Dp16-2xIfnrs | Sex:Male | Sample source:plasma RAW_FILE_NAME(raw file name)=F2-51-23.raw SUBJECT_SAMPLE_FACTORS - F2-51-24- Chromosome 21 status:WT | Sex:Female | Sample source:plasma RAW_FILE_NAME(raw file name)=F2-51-24.raw SUBJECT_SAMPLE_FACTORS - F2-51-25- Chromosome 21 status:WT | Sex:Female | Sample source:plasma RAW_FILE_NAME(raw file name)=F2-51-25.raw SUBJECT_SAMPLE_FACTORS - F2-51-26- Chromosome 21 status:WT | Sex:Female | Sample source:plasma RAW_FILE_NAME(raw file name)=F2-51-26.raw SUBJECT_SAMPLE_FACTORS - F2-51-27- Chromosome 21 status:WT | Sex:Female | Sample source:plasma RAW_FILE_NAME(raw file name)=F2-51-27.raw SUBJECT_SAMPLE_FACTORS - F2-51-28- Chromosome 21 status:WT | Sex:Female | Sample source:plasma RAW_FILE_NAME(raw file name)=F2-51-28.raw SUBJECT_SAMPLE_FACTORS - F2-51-29- Chromosome 21 status:WT | Sex:Male | Sample source:plasma RAW_FILE_NAME(raw file name)=F2-51-29.raw SUBJECT_SAMPLE_FACTORS - F2-51-30- Chromosome 21 status:WT | Sex:Male | Sample source:plasma RAW_FILE_NAME(raw file name)=F2-51-30.raw SUBJECT_SAMPLE_FACTORS - F2-51-31- Chromosome 21 status:WT | Sex:Male | Sample source:plasma RAW_FILE_NAME(raw file name)=F2-51-31.raw SUBJECT_SAMPLE_FACTORS - F2-51-32- Chromosome 21 status:WT | Sex:Male | Sample source:plasma RAW_FILE_NAME(raw file name)=F2-51-32.raw SUBJECT_SAMPLE_FACTORS - F2-51-33- Chromosome 21 status:WT | Sex:Male | Sample source:plasma RAW_FILE_NAME(raw file name)=F2-51-33.raw #COLLECTION CO:COLLECTION_SUMMARY Blood was collected from WT, Dp16, or Dp16-2xIfnrs mice via a cardiac puncture CO:COLLECTION_SUMMARY post euthanasia into lithium heparin tubes (Sarstedt). Plasma was isolated from CO:COLLECTION_SUMMARY whole blood via centrifugation for 15 minutes at 700g, then the supernatant was CO:COLLECTION_SUMMARY isolated and spun again for 15 minutes at 2100g. CO:SAMPLE_TYPE Blood (plasma) CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY No treatments were performed for this lipidomics study. The Dp16-2xIfnrs mouse TR:TREATMENT_SUMMARY model was previously described in PMID 37277650. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Plasma specimens were thawed on ice then a 10 uL aliquot was diluted with 240 uL SP:SAMPLEPREP_SUMMARY cold 5:3:2 methanol:acetonitrile:water. Samples were vortexed for 30 minutes at SP:SAMPLEPREP_SUMMARY 4 degrees. Insoluble material was then pelleted by centrifugation (18,000 g, 10 SP:SAMPLEPREP_SUMMARY min) then supernatants were collected. SP:PROCESSING_STORAGE_CONDITIONS 4℃ SP:EXTRACT_STORAGE -80℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Positive C18 metabolomics CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Phenomenex Kinetex C18 (150 x 2.1mm,1.7um) CH:SOLVENT_A water, 0.1% formic acid CH:SOLVENT_B acetonitrile, 0.1% formic acid CH:FLOW_GRADIENT 0-0.5 min 5% B, 0.5-1.1 min 5-95% B, 1.1-2.75 min hold at 95% B, 2.75-3 min CH:FLOW_GRADIENT 95-5% B, 3-5 min hold at 5% B CH:FLOW_RATE 0.45 ml/min CH:COLUMN_TEMPERATURE 45 CH:SAMPLE_INJECTION 10 uL #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS The Q Exactive was run independently in positive and negative ion mode, scanning MS:MS_COMMENTS using full MS from 65-950 m/z at 70,000 resolution. Electrospray ionization was MS:MS_COMMENTS achieved with 45 Arb sheath gas, 15 Arb auxiliary gas, and 4 kV spray voltage. MS:MS_COMMENTS Calibration was performed prior to the run using the PierceTM Positive and MS:MS_COMMENTS Negative Ion Calibration Solutions (Thermo Fisher Scientific). Run order of MS:MS_COMMENTS samples was randomized and technical replicates were injected after every 10 MS:MS_COMMENTS samples to assess quality control. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples F2-51-02- F2-51-03- F2-51-04- F2-51-05- F2-51-06- F2-51-07- F2-51-08- F2-51-09- F2-51-10- F2-51-11- F2-51-12- F2-51-13- F2-51-14- F2-51-15- F2-51-16- F2-51-17- F2-51-18- F2-51-19- F2-51-20- F2-51-21- F2-51-22- F2-51-23- F2-51-24- F2-51-25- F2-51-26- F2-51-27- F2-51-28- F2-51-29- F2-51-30- F2-51-31- F2-51-32- F2-51-33- Factors Chromosome 21 status:Dp16 | Sex:Female | Sample source:plasma Chromosome 21 status:Dp16 | Sex:Female | Sample source:plasma Chromosome 21 status:Dp16 | Sex:Female | Sample source:plasma Chromosome 21 status:Dp16 | Sex:Female | Sample source:plasma Chromosome 21 status:Dp16 | Sex:Female | Sample source:plasma Chromosome 21 status:Dp16 | Sex:Male | Sample source:plasma Chromosome 21 status:Dp16 | Sex:Male | Sample source:plasma Chromosome 21 status:Dp16 | Sex:Male | Sample source:plasma Chromosome 21 status:Dp16 | Sex:Male | Sample source:plasma Chromosome 21 status:Dp16 | Sex:Male | Sample source:plasma Chromosome 21 status:Dp16 | Sex:Male | Sample source:plasma Chromosome 21 status:Dp16 | Sex:Male | Sample source:plasma Chromosome 21 status:Dp16-2xIfnrs | Sex:Female | Sample source:plasma Chromosome 21 status:Dp16-2xIfnrs | Sex:Female | Sample source:plasma Chromosome 21 status:Dp16-2xIfnrs | Sex:Female | Sample source:plasma Chromosome 21 status:Dp16-2xIfnrs | Sex:Female | Sample source:plasma Chromosome 21 status:Dp16-2xIfnrs | Sex:Female | Sample source:plasma Chromosome 21 status:Dp16-2xIfnrs | Sex:Male | Sample source:plasma Chromosome 21 status:Dp16-2xIfnrs | Sex:Male | Sample source:plasma Chromosome 21 status:Dp16-2xIfnrs | Sex:Male | Sample source:plasma Chromosome 21 status:Dp16-2xIfnrs | Sex:Male | Sample source:plasma Chromosome 21 status:Dp16-2xIfnrs | Sex:Male | Sample source:plasma Chromosome 21 status:WT | Sex:Female | Sample source:plasma Chromosome 21 status:WT | Sex:Female | Sample source:plasma Chromosome 21 status:WT | Sex:Female | Sample source:plasma Chromosome 21 status:WT | Sex:Female | Sample source:plasma Chromosome 21 status:WT | Sex:Female | Sample source:plasma Chromosome 21 status:WT | Sex:Male | Sample source:plasma Chromosome 21 status:WT | Sex:Male | Sample source:plasma Chromosome 21 status:WT | Sex:Male | Sample source:plasma Chromosome 21 status:WT | Sex:Male | Sample source:plasma Chromosome 21 status:WT | Sex:Male | Sample source:plasma L-alanine 31999810 17483050 15669880 11519920 16448280 18505490 19029910 15624720 18989360 8967119 10746760 18558470 9650971 14243360 16003140 11001470 11339650 14989620 17374480 18951510 20581620 13078800 20420810 18528360 11557900 18300250 13769410 21648420 19575550 14134090 19412970 21624670 L-arginine 11976660 8375080 8671809 6799968 7853748 8511875 8225608 8193862 8099074 7503496 5111458 8370850 6698596 9674528 3419984 4790576 6937306 8717835 9921326 8906538 8979071 6998342 8654495 8570984 8761545 11682540 7910034 9190200 9414500 6506878 10333490 10630680 L-asparagine 857753 434566 538984 435795 785593 536204 411953 408919 513797 505640 445545 497430 495174 546314 468959 492525 656981 460293 731435 511885 750156 479149 565629 486508 355585 538631 341504 464274 399245 396976 424013 403242 L-aspartate 185086 124372 143511 104934 183531 168267 173545 288559 266629 102291 79319 243420 105456 86053 126420 72190 115032 146059 223116 239612 194823 162302 154917 100356 168656 164579 134063 163904 208650 29569 201567 190821 L-glutamate 1082095 710057 1120938 602252 1010491 977264 1239294 1445054 1734142 689703 578436 1405430 779335 659787 743489 277677 947206 1103535 1572126 1824457 1558429 956142 846692 483711 874674 850121 764202 1649246 1254909 378034 1144535 1315356 L-glutamine 13678280 9439189 10074620 9648521 10628540 9944331 10017550 8935741 9674926 10169520 7928516 9199416 8307762 7590178 7649580 8444273 9133323 9613051 10505110 9972364 10251590 9054911 10221810 10524080 8782420 7788964 9472325 9454252 8813177 9204110 9419151 7581706 L-histidine 4274737 2561537 3755215 2956780 2826710 3689250 4048550 3742031 3647640 3231638 2946848 3756520 2740142 2521143 3573068 3538187 3568060 3302143 4211716 3495188 4319398 3427062 4521356 3404216 2712854 2616371 2072307 3786212 4024424 3205384 3607379 3714813 L-leucine 99480030 93639620 96740360 84852980 85438340 68816900 63064800 84636100 91666220 77948030 85555350 76239800 59424640 87404970 71876920 82795730 69392770 66095430 102774300 74454420 108135400 61495750 97705090 74699300 69386700 71262090 59655080 105311200 97122970 76937220 83707390 103859900 L-lysine 24552230 18348740 13051220 10838730 11596940 11836270 10383690 9515225 9290581 8496300 6792398 9318179 9375015 13295120 11266790 15628380 12056430 7919280 11378360 9307755 10976330 8848167 12507890 17886910 13207250 18322390 11534340 17232290 16044280 7299556 16035990 17692180 L-methionine 23312740 9652144 9973816 7550090 11555270 13648880 13217770 9601642 11775060 6124732 5535470 9269888 8194730 8076146 8754119 5619316 8727468 13254180 13824090 10101740 10614500 7164928 18708990 10322080 5915598 12230910 7636164 12243500 13934120 8372036 9843925 18073210 L-phenylalanine 30621430 20327140 26202540 22885500 25610420 23098900 22408570 23971380 28912650 19868660 20715760 26315850 19534350 21005040 19920720 17914490 21254750 22734180 32612250 22881130 29697700 17632540 30890040 16892190 14791200 18513370 15745470 22146580 18694470 16218310 17998020 23592030 L-proline 87474670 25641150 40812120 28193190 37540330 46168110 40451250 33410140 48175740 22964070 22512700 38251970 25493220 25230810 36601630 18101850 28107060 38165420 51897780 38389820 45496840 24935960 64933330 29591680 18863520 31922910 19840770 43881340 38756570 21239770 30800880 48288430 L-serine 1915223 765140 897552 672348 881384 1103838 1050277 720666 838349 562334 603742 805349 678369 691747 885077 515820 899801 817808 1077867 892836 975017 680083 1254918 793477 683587 928063 600443 1050943 1055153 682942 997588 1089862 L-threonine 5846524 2997062 2504608 1858309 3132221 2914166 3065918 2233801 2282202 1807416 1570014 2245110 2374560 2950416 2439612 1681543 2299436 2429652 2978333 2286434 2465149 1835497 3253401 2555692 2071382 3804338 1970950 3460949 4101457 2480893 3681622 4137209 L-tryptophan 162444700 92933860 114161700 79128500 90990300 78237660 94928380 62550320 68779970 46643390 52767340 75343560 85965750 114588400 87527540 60693390 97806820 73494680 69417100 79626180 107967200 63647440 105422700 108933000 86489780 126123600 103975800 88592500 94074690 69181540 66146880 81065750 L-tyrosine 11862400 4087495 10152940 6740122 10038360 10717240 11435690 8089792 11847160 6335202 6367186 10353320 7136706 6792454 8720157 3314201 7257746 11709160 13671310 9124501 10535750 7942498 10875150 4907746 4306472 7502744 4872302 7889360 6566718 5278976 5762068 9424806 L-valine 144200100 99967640 110196700 90182140 98994980 107309300 95265210 97761830 100663400 94684010 97749340 98221050 79174730 85388580 98383620 78899060 99189500 89470580 99105980 92524040 114878800 83200900 118174800 96042940 75206630 87953950 74267020 93550370 102331600 69955260 84430090 87304760 L-cystine 19160 78161 57020 33277 20212 37556 36205 65496 61484 63884 83262 59456 40933 105151 38936 135038 40480 18332 23682 57949 50998 48164 23734 25627 74038 53302 26940 93345 68548 66016 87991 81230 Adenosine 10892 4884090 14167 9743048 23606 5336408 6118414 10945 16150 5446182 137465 16341 10599 16582 23379 16650 8466887 7071352 16024 9924 20359 3947824 11703400 154288 4005217 15840 1544581 14274 6370312 11883 18462 19969 GMP 0 0 2483 0 0 104909 129971 5363 4704 35800 2039 6805 0 4613 0 1676 0 134436 2171 2009 2408 118377 46051 5084 0 1979 0 9522 72729 6843 9564 2387 Guanosine 14790 0 0 56765 0 49072 34929 0 0 41737 0 0 0 0 0 0 48476 40042 0 0 0 51537 60173 0 4936 0 1757 0 55950 0 0 0 Guanine 781794 383968 327146 292954 434496 504981 457079 367017 469560 260788 230081 369221 289896 257048 391906 215460 336144 465799 461977 370609 483904 294449 680475 401606 204318 516200 240443 482605 460287 290419 332897 573326 Cytosine 183186 132129 123383 158415 160306 125667 143684 98463 119387 132647 229446 120938 102025 143190 148720 143403 218849 127934 70657 140276 152244 128568 120085 158266 152331 164157 182917 174950 185520 136757 201498 160052 Thymine 55343 14905 41308 21616 21714 43668 60296 41883 58169 40343 49839 66601 57241 90697 64487 40879 55721 64051 56523 30377 65322 67010 55147 39148 26898 86979 17164 18301 81095 30663 47121 90233 Xanthine 2899897 118738 136349 312756 585958 150501 96199 87248 68272 70006 86259 100282 166369 664518 109204 77763 233409 96111 105100 110609 96646 765550 75149 51657 78469 98620 93233 98407 194306 39288 245509 111506 Allantoate 947775 475611 618949 460366 504479 396467 597431 388220 412145 476506 466637 425303 359499 438777 917355 642868 509273 440469 665629 382228 587607 401669 682005 527219 466673 585374 402541 694323 607822 434463 586262 585583 5-Hydroxyisourate 323869 174766 241626 239707 205244 218339 227542 274073 255187 293380 244924 201101 175468 179687 178368 220251 236519 224109 276602 241405 308955 275849 232039 209553 157607 189568 203881 228337 230101 194730 232898 146202 2',3'-Cyclic CMP 49719 68379 46617 30859 117594 75441 71913 36063 53372 78354 80937 39508 39450 39786 55866 75557 69364 75727 61041 63278 50384 40528 97138 119160 48734 68683 54902 65855 73082 67167 65845 84432 Pyridoxal 266362 452724 209461 192884 199447 161335 94272 130520 147884 118065 121340 140484 218605 380511 339009 214327 331576 130790 143949 118421 150890 46954 300466 378594 407301 302116 394424 187130 188709 122416 147947 134198 4-Pyridoxate 28765 32924 44176 40959 48305 39378 43185 36558 55479 70661 55753 21732 34818 116852 50842 49620 33654 21450 34023 48958 46462 25129 4688 21707 101261 76194 73180 97754 47343 58303 101559 99723 Pyridoxamine 5'-phosphate 2188672 1212946 1555669 1108162 995919 1082140 1117488 759917 896626 773101 738180 940793 1233725 1188027 1356400 944441 1255434 978884 833448 1080294 1211329 818788 1510031 1634249 1234668 1555598 1445886 1117329 993785 1080007 799099 974138 Nicotinamide 784879 1601942 1157251 2096980 921960 868884 940949 1528536 1081328 1628119 1346748 783472 936920 1192030 1671559 2550288 879558 901335 1243541 898379 685464 1354737 1198216 1294538 1962113 1804221 1029745 1257372 1371192 1264725 1388048 1397985 Glutathione 154941 50147 180557 203557 126141 128146 135484 182311 145139 109093 170724 154996 194865 33085 158082 54038 139403 86220 84918 145373 103263 150711 124592 40830 47566 31817 37996 38762 33717 53488 52380 28624 Glutathione disulfide 23980 54914 49402 76400 55088 75910 42716 107390 78910 50567 157892 48342 92848 54688 76241 52991 64801 69933 74388 61726 45659 59620 49228 44369 89704 39724 65298 117255 56374 62014 130918 61235 5-Oxoproline 9691171 6940952 7859608 7306656 8016676 7400514 6922268 7062438 8016294 7687826 5912060 6851866 5498438 5337034 5771034 6235122 8164126 6474416 8496629 7692378 7650096 7146146 8662781 7511492 6204430 5876220 7131098 7291168 6551320 6710488 7356064 5275216 gamma-Glutamyl-Se-methylselenocysteine 322121 152370 207439 127966 217255 185386 209522 176346 126464 201663 197669 164698 138121 206294 393978 262447 178622 179733 245963 202568 187142 186106 232786 223800 163403 203284 145055 240159 242245 143948 205303 245346 gamma-L-Glutamyl-D-alanine 205448 79608 122297 66836 205426 161949 101607 63858 91319 33313 77351 93337 48348 100750 108023 55984 21893 103681 136958 111291 104765 55971 163928 94064 58633 107340 100760 68605 142951 75221 95316 138226 Dimethylglycine 1400396 2385772 1619553 1238646 1625971 1290573 1162376 1211625 1051416 1141255 1098808 1128407 1680644 1359273 1382309 1508182 1667412 1121767 1100897 842410 1271518 1130964 1255924 1671899 1392452 1926483 1430588 1140756 1127086 852844 1004766 1124137 Phosphoserine 97050 103410 123313 139368 106927 127741 155751 99739 122900 126373 109976 133193 119428 139808 60806 114870 100147 129905 179423 118141 176124 119060 142632 134005 102632 125170 136391 161859 173570 126652 157431 257586 Ornithine 2953434 1332355 1871099 1159986 1739057 1325860 1556394 1096327 1226732 1215802 1297516 1238613 952015 1366000 3096084 1939427 1314673 1125004 1549927 1247948 1708566 1129950 1699858 1769015 976375 1311928 1063977 1673862 1894125 1002838 1692560 1911560 L-Citrulline 2206441 747082 1395632 1093564 1419871 1030492 1275413 928655 1066562 978356 732483 1073730 856402 1503566 1053220 1042168 946857 983351 1528865 976416 1301391 918166 947014 1138802 807501 1503952 1270807 1042870 1210965 774030 1330869 1412098 Putrescine 35029 32317 17329 46344 42728 66175 77423 54220 51413 58732 63152 74659 36956 37965 40909 26862 36555 70060 56120 39160 61727 72735 10636 50917 46487 58937 43078 60745 49022 35001 50804 60484 Phosphocreatine 61124 37082 21981 26394 33017 35282 28619 12038 10340 28323 27759 26572 10773 15665 22484 22797 27086 38185 19098 10621 22380 24053 36418 22787 29494 17108 24815 5042 16714 31231 33181 19852 Creatine 104268200 96202680 112967500 80692090 93588730 106431800 100005800 84688100 111526000 61007940 71604420 110313500 87744540 99624480 104967700 77228450 97152230 102042400 103301400 83522550 113552300 84198410 88115520 90101400 89230870 119589800 86831360 117862900 117289000 78140730 112640200 136804800 Creatinine 5015856 4849763 5733328 5513556 5234458 4260458 3566613 3855149 4594126 3936186 5788044 5533950 5084448 7543730 4486268 9109415 5584960 3740463 3610720 3581216 5273724 4282349 3977734 5284900 5002968 5744520 6418184 4616738 4785417 4374714 4458626 5338773 N-Acetylornithine 42173 104861 144871 120887 150967 94506 71814 205524 213916 81121 89814 155373 73556 158384 114089 102261 97793 103613 193009 201195 229588 93796 96759 100419 104674 178241 128655 246012 51670 129375 162722 232064 Guanidinoacetate 648749 319803 605304 669753 624304 633640 728985 488509 539430 413060 573295 636117 673542 248475 428872 125911 794264 636343 756454 627615 569568 675221 578697 216156 326754 406461 309866 341554 427256 188527 263928 307843 trans-4-Hydroxy-L-proline 158005 217110 146514 132866 139906 444788 600354 232566 251965 405113 389856 232596 303266 160879 171205 149578 177532 433637 186333 284542 281089 264687 194649 252654 146807 228898 231976 502846 557337 541296 489462 409230 5-6-Dihydrouracil 124536 119964 101984 117801 184113 106155 90727 55798 98598 146763 143069 111221 112231 194859 99302 147640 148017 69416 92421 90063 144622 139650 110080 50133 139197 130593 62964 46884 45236 87381 59717 19340 Pantetheine 113019 46040 52806 62946 66243 114442 108365 42476 60880 42012 79220 113128 54591 154431 71019 214114 58838 105866 49029 51948 73389 93973 55007 49661 55715 41025 37391 53129 71328 65346 89781 88496 Hypotaurine 108004 13362 85114 70905 162315 69403 79168 171907 146088 56499 66313 97611 103908 12276 134028 11402 142057 90805 156363 127917 117600 122695 72527 10389 11348 15181 5209 44943 18136 10726 23250 13631 L-Methionine S-oxide 149380 100264 61732 68939 92781 76492 77538 46730 80483 65755 69461 66655 96305 80573 78162 63442 78911 112545 108982 98312 70183 22753 138645 117302 96424 110754 100518 112247 126439 43354 64911 103628 5-Hydroxyindoleacetate 719874 95904 593529 769006 1505861 146016 121067 297756 238696 313332 329411 857149 267950 2884436 479328 3351475 328651 123974 491746 215184 1399294 839975 89260 118556 699849 1440676 527476 382980 306235 92405 526697 636516 3-Methyldioxyindole 5499434 3399072 4219974 2867108 3094444 2820978 3514200 2292659 2440450 1638836 1959622 2699460 3102184 4055076 3124004 2884779 3604059 2708624 2516849 2885298 3904698 2338574 3719683 3796233 3218526 4570182 3872486 3315099 3401831 2451388 2355290 3069451 Indole 1808061 1158231 1391878 824621 1111757 922105 1106634 775437 794216 561108 582466 959787 888827 2662707 1012346 1113857 1078158 689378 743202 989368 1378602 819945 1180330 1216393 986730 1578219 1297358 1144332 1155984 888511 804021 977352 Indole-3-acetaldehyde 7424442 16083170 11717560 16592180 12268580 12768540 12602400 10728730 11238800 11985490 946901 12653990 8715706 11866100 9526664 670709 14481610 15203390 12394660 9379183 11848560 12394880 19172630 3405876 16067120 11407290 13073920 9749585 14741740 568703 8631557 10390600 Indole-3-acetate 59839 30710 57971 31753 57225 26428 23697 38732 38864 10353 36526 51683 32748 105103 20090 62945 68155 32314 40008 50107 40267 39491 30133 40107 20865 32087 62018 28441 24645 25903 35344 63491 Indolepyruvate 257533 109742 174655 106268 163010 148161 200953 148469 203803 101259 121126 188445 122157 148319 143476 74977 110519 200616 236525 160210 231006 136222 196488 87022 87591 138966 84605 163868 133501 83956 105483 176610 Indoxyl 320654 610953 911307 1229590 726126 201395 286977 569738 381195 282403 378688 428094 615516 741099 291630 1372851 753761 390280 484797 384865 587051 540223 705773 238682 1384877 826879 1033312 363516 306702 351425 662603 391371 6-Hydroxykynurenic acid 22159 22371 14770 13643 16460 22642 25604 27617 23220 17729 44224 42065 8804 90977 13735 94974 36197 13265 19553 25055 76963 49188 11070 12907 35215 33656 29095 26396 32589 16115 13837 34561 kynurenine 152814 89995 108891 64778 70222 26941 37302 17351 40413 45825 26633 71318 123682 120038 102739 125632 76834 20690 20870 54567 31330 66766 88769 121252 98428 103920 132561 18061 61624 36680 16003 53074 Anthranilate 827525 352854 642014 336821 513024 552042 440965 410682 536538 275924 309114 390303 270921 864244 359231 827210 316423 411879 655761 485872 555493 339496 631103 610345 427533 468701 473841 634323 767987 498621 642452 846184 Picolinic acid 1078080 801573 1524316 984913 1529741 1312771 958464 926770 903715 735127 819887 1307048 1167057 1432879 1123969 853082 1437123 889246 1348378 1226340 1320483 904156 749858 666835 804285 1075887 1007550 1076905 803686 538752 1019894 1296486 g-Oxalo-crotonate 1256148 63047 6967 261729 177734 103471 24259 2722 12554 70673 11796 6591 6558 208404 0 16295 188037 102643 10400 5415 12645 569022 38193 4963 72437 7670 56708 5498 185684 13135 155537 0 L-Adrenaline 5799482 11310800 8620011 11236670 9365962 8174912 8937908 8191744 7195048 8242512 9293109 7931818 4984444 10048550 4943090 11734010 9010612 9103261 7457600 8049318 10932750 9347207 8251036 13061480 15195220 10233150 14160370 11811830 12236660 16297040 15564730 8043036 Dopamine 187433 214035 219233 264163 291334 124160 94341 179886 144492 162176 206221 158858 202084 353427 280666 406208 78387 127083 118630 151919 181904 194839 116294 220288 331234 235480 359269 270104 268738 353955 218623 239366 Serotonin 1603490 4149102 2818657 4382166 3189995 3202737 2892952 2638936 2614558 2747088 246600 3023677 2577630 2762781 2409512 151366 3536465 3681543 2956391 2386219 3304860 3089165 4768222 932370 3783635 3030118 3296060 2234919 3690887 147142 1979420 2614410 220 Choline 103839256 87452328 142264592 75228800 109412232 102085352 105097544 160849312 173265424 83624072 83684416 142935376 106056600 104733784 79077824 65858796 86830200 93237032 131122584 138462800 133054072 124567168 76709528 62608896 86559192 146318912 86553304 135604784 122239104 54380516 137361648 174055184 Acetylcholine 3409287 2735403 3987900 4561530 4568610 3423932 3362100 3384483 4121007 4632920 3963661 3613954 3202196 2891600 3382027 3213316 5166510 3326714 3101823 3276221 4168954 4565036 3151983 3146782 4704276 3478852 4575112 3413490 3763383 2832560 2882253 2404845 Carnitine 57605152 53112332 48252596 48390780 45965184 47638412 52196916 56020000 53117532 43460636 45632596 50041620 25710398 39853272 38859156 45625804 41727292 49435500 42360576 50960724 46434708 46271104 56179264 66397748 53551328 58876288 55338012 58778964 57226420 60843888 65535840 41783828 Bilirubin 50340 43783 127815 63587 144597 27753 52632 80990 60520 139247 96636 128988 76651 83115 40173 20319 68466 42982 95673 66408 165856 109714 18851 7481 29181 59663 28262 48316 41493 14428 47980 137778 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG ID Pathway/class m/z r.t. L-alanine C00041 Amino acids 90.0549 0.70 L-arginine C00062 Amino acids 175.1190 0.63 L-asparagine C00152 Amino acids 133.0607 0.69 L-aspartate C00049 Amino acids 134.0448 0.68 L-glutamate C00025 Amino acids 148.0605 0.67 L-glutamine C00064 Amino acids 147.0764 0.69 L-histidine C00135 Amino acids 156.0768 0.62 L-leucine C00123 Amino acids 132.1019 0.70 L-lysine C00047 Amino acids 147.1128 0.61 L-methionine C00073 Amino acids 150.0581 0.70 L-phenylalanine C00079 Amino acids 166.0862 0.75 L-proline C00148 Amino acids 116.0706 0.69 L-serine C00065 Amino acids 106.0498 0.69 L-threonine C00188 Amino acids 120.0655 0.68 L-tryptophan C00078 Amino acids 205.0971 1.72 L-tyrosine C00082 Amino acids 182.0810 0.72 L-valine C00183 Amino acids 118.0861 0.71 L-cystine C00491 Amino acids 241.0291 0.69 Adenosine C00212 Nucleotides 268.1035 0.80 GMP C00144 Nucleotides 364.0642 0.81 Guanosine C00387 Nucleotides 284.0984 0.86 Guanine C00242 Nucleotides 152.0544 0.70 Cytosine C00380 Nucleotides 112.0505 0.69 Thymine C00178 Nucleotides 127.0502 0.69 Xanthine C00385 Nucleotides 153.0400 0.71 Allantoate C00499 Nucleotides 177.0610 0.61 5-Hydroxyisourate C11821 Nucleotides 185.0321 0.67 2',3'-Cyclic CMP C02354 Nucleotides 306.0491 0.70 Pyridoxal C00250 Nucleotides 168.0653 0.70 4-Pyridoxate C00847 Nucleotides 184.0580 0.68 Pyridoxamine 5'-phosphate C00647 Nucleotides 249.0606 0.68 Nicotinamide C00153 Nucleotides 123.0552 0.84 Glutathione C00051 GSH homeostasis 308.0907 0.82 Glutathione disulfide C00127 GSH homeostasis 613.1584 0.85 5-Oxoproline C01879 GSH homeostasis 130.0499 0.68 gamma-Glutamyl-Se-methylselenocysteine C05695 Gamma-glutamyls 313.0353 0.62 gamma-L-Glutamyl-D-alanine C03738 Gamma-glutamyls 219.0977 0.69 Dimethylglycine C01026 Serine biosynthesis and one-carbon metabolism 104.0706 0.70 Phosphoserine C02532 Serine biosynthesis and one-carbon metabolism 186.0186 0.70 Ornithine C01602 Urea cycle 133.0971 0.61 L-Citrulline C00327 Urea cycle 176.1030 0.67 Putrescine C00134 Polyamines 89.1072 0.63 Phosphocreatine C02305 Arginine and proline metabolism 212.0428 0.74 Creatine C00300 Arginine and proline metabolism 132.0768 0.68 Creatinine C00791 Arginine and proline metabolism 114.0662 0.68 N-Acetylornithine C00437 Arginine and proline metabolism 175.1079 0.68 Guanidinoacetate C00581 Arginine and proline metabolism 118.0611 0.67 trans-4-Hydroxy-L-proline C01157 Arginine and proline metabolism 132.0656 0.69 5-6-Dihydrouracil C00429 Panthothenate metabolism 115.0502 0.70 Pantetheine C00831 Panthothenate metabolism 279.1346 1.72 Hypotaurine C00519 Sulfur metabolism 110.0269 0.70 L-Methionine S-oxide C02989 Sulfur metabolism 166.0526 0.73 5-Hydroxyindoleacetate C05635 Indole and Tryptophan 192.0658 1.78 3-Methyldioxyindole C05834 Indole and Tryptophan 146.0601 1.73 Indole C00463 Indole and Tryptophan 118.0650 1.73 Indole-3-acetaldehyde C00637 Indole and Tryptophan 160.0757 0.71 Indole-3-acetate C00954 Indole and Tryptophan 176.0706 1.87 Indolepyruvate C00331 Indole and Tryptophan 204.0630 0.87 Indoxyl C05658 Indole and Tryptophan 134.0600 1.77 6-Hydroxykynurenic acid C08480 Indole and Tryptophan 206.0448 1.73 kynurenine C00328 Indole and Tryptophan 209.0918 0.70 Anthranilate C00108 Indole and Tryptophan 138.0545 0.68 Picolinic acid C10164 Indole and Tryptophan 124.0403 0.59 g-Oxalo-crotonate C03453 Indole and Tryptophan 159.0277 0.69 L-Adrenaline C00788 Signaling 184.0946 0.67 Dopamine C03758 Signaling 154.0846 0.67 Serotonin C00780 Signaling 177.1022 0.70 220 Choline C00114 Glycerophospholipid biosynthesis 104.1069 0.66 Acetylcholine C01996 Glycerophospholipid biosynthesis 146.1176 0.69 Carnitine C00318 Carnitine and fatty acid metabolism 162.1124 0.67 Bilirubin C00486 Hemolysis markers 585.2694 1.85 METABOLITES_END #END