#METABOLOMICS WORKBENCH gangliulab_20241112_070356 DATATRACK_ID:5364 STUDY_ID:ST003580 ANALYSIS_ID:AN005879 PROJECT_ID:PR002210 VERSION 1 CREATED_ON November 12, 2024, 1:01 pm #PROJECT PR:PROJECT_TITLE Metabolomic profiling of normal and fibrotic mouse lungs PR:PROJECT_TYPE MS quantitative analysis PR:PROJECT_SUMMARY Idiopathic pulmonary fibrosis (IPF) is a devastating interstitial lung disease PR:PROJECT_SUMMARY with unclear etiology and limited efficacious treatments. Dysregulated cellular PR:PROJECT_SUMMARY metabolism has been shown to participate in several pathologic processes, PR:PROJECT_SUMMARY however, its role in the pathogenesis of pulmonary fibrosis remains largely PR:PROJECT_SUMMARY unknown. In this study, we used mouse model of bleomycin-induced lung fibrosis PR:PROJECT_SUMMARY and global metabolomics to examine the metabolites differences in control mouse PR:PROJECT_SUMMARY lungs and fibrotic mouse lungs. This metabolomic profiling provides further PR:PROJECT_SUMMARY insights into the pathogenesis of pulmonary injury and fibrosis. PR:INSTITUTE University of Alabama, Birmingham PR:DEPARTMENT Medicine PR:LABORATORY Gang Liu Laboratory PR:LAST_NAME Cui PR:FIRST_NAME Huachun PR:ADDRESS BMR2 274, 901 19th St S, Birmingham, AL 35294 PR:EMAIL hcui@uab.edu PR:PHONE 205-975-8931 #STUDY ST:STUDY_TITLE Metabolomic profiling of normal and fibrotic mouse lungs ST:STUDY_TYPE MS quantitative analysis ST:STUDY_SUMMARY C57BL/6 wild-type (8-10-week old) mice were i.t. injected with saline or ST:STUDY_SUMMARY bleomycin. 1 to 4 weeks after injection, bronchoalveolar lavage fluid (BALF) was ST:STUDY_SUMMARY collected with a saline solution. The BALFs samples were processed for ST:STUDY_SUMMARY untargeted metabolomics. ST:INSTITUTE University of Alabama, Birmingham ST:DEPARTMENT Medicine ST:LABORATORY Gang Liu Laboratory ST:LAST_NAME Cui ST:FIRST_NAME Huachun ST:ADDRESS BMR2 274, 901 19th St S, Birmingham, AL 35294 ST:EMAIL hcui@uab.edu ST:PHONE 205-975-8931 ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 24 ST:NUM_MALES 24 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN C57BL/6 SU:AGE_OR_AGE_RANGE 8-10 weeks SU:GENDER Male #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 UABI-00789 BALF-Control-1 Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline) SUBJECT_SAMPLE_FACTORS UABI-00790 BALF-Control-2 Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline) SUBJECT_SAMPLE_FACTORS UABI-00791 BALF-Control-3 Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline) SUBJECT_SAMPLE_FACTORS UABI-00792 BALF-Control-4 Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline) SUBJECT_SAMPLE_FACTORS UABI-00793 BALF-Control-5 Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline) SUBJECT_SAMPLE_FACTORS UABI-00794 BALF-Control-6 Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline) SUBJECT_SAMPLE_FACTORS UABI-00795 BALF-BLM-1w-1 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week SUBJECT_SAMPLE_FACTORS UABI-00796 BALF-BLM-1w-2 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week SUBJECT_SAMPLE_FACTORS UABI-00797 BALF-BLM-1w-3 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week SUBJECT_SAMPLE_FACTORS UABI-00798 BALF-BLM-1w-4 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week SUBJECT_SAMPLE_FACTORS UABI-00799 BALF-BLM-1w-5 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week SUBJECT_SAMPLE_FACTORS UABI-00800 BALF-BLM-1w-6 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week SUBJECT_SAMPLE_FACTORS UABI-00801 BALF-BLM-2w-1 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week SUBJECT_SAMPLE_FACTORS UABI-00802 BALF-BLM-2w-2 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week SUBJECT_SAMPLE_FACTORS UABI-00803 BALF-BLM-2w-3 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week SUBJECT_SAMPLE_FACTORS UABI-00804 BALF-BLM-2w-4 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week SUBJECT_SAMPLE_FACTORS UABI-00805 BALF-BLM-2w-5 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week SUBJECT_SAMPLE_FACTORS UABI-00806 BALF-BLM-2w-6 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week SUBJECT_SAMPLE_FACTORS UABI-00807 BALF-BLM-4w-1 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week SUBJECT_SAMPLE_FACTORS UABI-00808 BALF-BLM-4w-2 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week SUBJECT_SAMPLE_FACTORS UABI-00809 BALF-BLM-4w-3 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week SUBJECT_SAMPLE_FACTORS UABI-00810 BALF-BLM-4w-4 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week SUBJECT_SAMPLE_FACTORS UABI-00811 BALF-BLM-4w-5 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week SUBJECT_SAMPLE_FACTORS UABI-00812 BALF-BLM-4w-6 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week #COLLECTION CO:COLLECTION_SUMMARY Mouse bronchoalveolar lavage fluid (BALF) was collected with 1.2 mL saline CO:SAMPLE_TYPE Lung CO:COLLECTION_METHOD bronchoalveolar lavage CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY Bronchoalveolar lavage fluids were collected from saline or bleomycin injured TR:TREATMENT_SUMMARY mouse lungs #SAMPLEPREP SP:SAMPLEPREP_SUMMARY BALFs were collected with 1.2 mL saline. Samples were centrifuged at 500 x g to SP:SAMPLEPREP_SUMMARY deplete cells and debris, flash frozen and stored at -80°C until processed. SP:SAMPLEPREP_SUMMARY Samples were prepared using the automated MicroLab STAR® system from Hamilton SP:SAMPLEPREP_SUMMARY Company. Several recovery standards were added prior to the first step in the SP:SAMPLEPREP_SUMMARY extraction process for QC purposes. To remove protein, dissociate small SP:SAMPLEPREP_SUMMARY molecules bound to protein or trapped in the precipitated protein matrix, and to SP:SAMPLEPREP_SUMMARY recover chemically diverse metabolites, proteins were precipitated with methanol SP:SAMPLEPREP_SUMMARY under vigorous shaking for 2 min (Glen Mills GenoGrinder 2000) followed by SP:SAMPLEPREP_SUMMARY centrifugation. The resulting extract was divided into five fractions: two for SP:SAMPLEPREP_SUMMARY analysis by two separate reverse phase (RP)/UPLC-MS/MS methods with positive ion SP:SAMPLEPREP_SUMMARY mode electrospray ionization (ESI), one for analysis by RP/UPLC-MS/MS with SP:SAMPLEPREP_SUMMARY negative ion mode ESI, one for analysis by HILIC/UPLC-MS/MS with negative ion SP:SAMPLEPREP_SUMMARY mode ESI, and one sample was reserved for backup. Samples were placed briefly on SP:SAMPLEPREP_SUMMARY a TurboVap® (Zymark) to remove the organic solvent. The sample extracts were SP:SAMPLEPREP_SUMMARY stored overnight under nitrogen before preparation for analysis. SP:PROCESSING_STORAGE_CONDITIONS -80℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Low pH polar (LC/MS Pos early) CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters Acquity BEH C18 (100 x 2mm, 1.7μm) CH:SOLVENT_A 100% water; 0.1% formic acid; 0.05% PFPA, pH ~2.5 CH:SOLVENT_B 100% methanol; 0.1% formic acid; 0.05% PFPA, pH ~2.5 CH:FLOW_GRADIENT Linear gradient from 5% B to 80% B over 3.35 minutes CH:FLOW_RATE 0.35 mL/min CH:COLUMN_TEMPERATURE 40-50 #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 Metabolon (LC/MS Pos early) #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak Area MS_METABOLITE_DATA_START Samples BALF-Control-1 BALF-Control-2 BALF-Control-3 BALF-Control-4 BALF-Control-5 BALF-Control-6 BALF-BLM-1w-1 BALF-BLM-1w-2 BALF-BLM-1w-3 BALF-BLM-1w-4 BALF-BLM-1w-5 BALF-BLM-1w-6 BALF-BLM-2w-1 BALF-BLM-2w-2 BALF-BLM-2w-3 BALF-BLM-2w-4 BALF-BLM-2w-5 BALF-BLM-2w-6 BALF-BLM-4w-1 BALF-BLM-4w-2 BALF-BLM-4w-3 BALF-BLM-4w-4 BALF-BLM-4w-5 BALF-BLM-4w-6 Factors Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline) Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline) Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline) Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline) Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline) Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline) Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week spermidine 1876508 2090935 861366 759034 1614015 1433261 1770595 1957875 607199 933922 521986 1603722 656844 1064199 1135227 345792 464139 1658859 642411 483388 594074 585819 688787 331167 1-methylnicotinamide 69875 572115 209937 624710 254481 611658 659630 207986 240482 244368 190690 227609 281398 214735 quinolinate 31928 27974 37924 63465 32044 61760 60570 63275 68530 25319 35779 73765 20124 N6,N6,N6-trimethyllysine 193003 189821 30125 54515 87482 108319 520205 532876 597991 511705 515993 780139 409872 436007 332296 658790 757291 482217 164670 134622 234399 68788 336329 72801 adenosine 5'-monophosphate (AMP) 2218834 1313245 22352 208976 1344201 1116806 21423 21940 62290 54715 27647 37276 51713 39713 92935 56569 368320 43931 32707 78375 5-methylthioadenosine (MTA) 310032 198564 43423 124926 136040 168083 257459 98968 82199 101015 291498 158777 267298 280063 112713 121316 299987 124340 71739 124914 75350 163327 78837 arginine 25273306 23046555 7578105 10558529 14967848 15181034 67072210 56341154 79893548 77462518 63985960 80369793 65284748 65566943 49270563 71346037 81216580 44333492 22965466 20560537 33637642 12452168 44493516 12627858 ascorbate (Vitamin C) 735803 565978 850394 655463 578661 714535 518562 512848 308848 141007 368237 464388 452729 514010 596297 417574 263256 829624 753003 607085 604429 343121 647879 470878 aspartate 15575109 6596228 1087973 1472583 4513515 3053981 7943922 11343741 7978253 5433351 5707202 13375701 9030524 13560498 11630027 9156487 10314066 16917071 4203016 2470326 6215652 1499036 13870668 1640141 choline phosphate 16110450 12417736 4132371 3631832 10956563 9762074 4916910 10454652 3769221 3966483 4045360 8557897 5958758 10588152 8871304 4336715 5922713 11347122 5656498 3946923 4719646 5918029 8246504 3708949 creatinine 4183230 3966648 1985410 2371442 2391211 2558676 7096946 9342694 8979134 7289075 7518830 8075281 6898412 7731295 6411563 8767773 9285483 6968452 3768107 3936754 5112413 3021319 4969382 3192773 cystine 499456 357705 774216 304541 268650 831049 3269898 1172437 11090037 4089744 8449605 8722017 2724132 2368967 4941264 9378871 11248955 1845391 4333086 1353830 1911542 969302 2560398 2035550 cytidine 5'-monophosphate (5'-CMP) 278425 107048 22691 48567 61919 59508 54212 36628 45765 65232 23577 79830 35443 27288 33829 gamma-glutamylglutamate 90762 217814 36976 180827 49974 75741 141960 41740 103332 31203 96690 97046 165261 106062 59784 53658 332837 93231 35202 130123 83647 glycine 8712199 7371396 2924727 2734774 4507269 4486003 9419030 12504168 11004809 9557389 10567591 15243893 9752914 11178408 9538158 12267008 12234474 9410058 4994498 4031518 5656491 4028796 9883152 3371419 isoleucine 15703506 14369590 6880946 6742874 9587992 11139679 31889096 26437608 37213987 34075329 37077496 63092198 30729213 28742320 26096109 36330768 51093173 22066412 11323649 6613954 13558270 7683147 24689453 6171852 citrulline 13425994 11993578 4390653 6272896 7521704 8485101 26998351 33001253 36591126 39778464 31934351 40512288 27591314 29848523 22494133 35226701 38402359 19537104 9970516 8183599 11370917 7363311 18308826 5634329 leucine 16817186 16726644 5336134 7322927 8235123 10075079 37093306 35896103 36516505 39034948 37789245 56566769 35018048 39958498 30747050 38633243 49384176 26063139 13283399 9346292 17258686 7798899 30596110 7107872 lysine 26623387 24460559 10136489 9627992 14363555 18529056 74608734 56883157 91601596 77025252 72589450 99674905 71072339 68895121 54516732 84817347 100309359 46191290 25802288 20465538 34629841 13684570 49531008 13960739 nicotinamide 2645064 1851864 2116424 1074383 1132583 2618897 2153584 1436024 3111196 337347 2807607 3723940 1542438 1170847 3305557 2367089 2611049 2177358 3465055 1072942 1138360 1732136 880870 1944682 ornithine 2680861 1745782 627073 1037963 1444516 1468487 7161505 8598202 4842883 8238715 4191066 5226055 9300869 9749026 5600094 10570669 5743831 5706777 2922595 3172151 5079067 1694256 6571986 1292713 glutathione, oxidized (GSSG) 1110104 940348 158455 174509 524045 325114 206404 509805 26368 131284 37674 420775 383086 558938 337871 115732 189440 1262383 223641 335688 382282 160267 640348 345394 phenylalanine 13508471 13583240 4027934 5025122 6977961 7667180 30200457 51212786 31134071 32794567 33502240 45897012 28446718 32206744 23607904 35276416 38081167 19475794 9753466 8233730 14641811 7696005 20662406 4926135 proline 28448343 22798334 10261778 10628447 14096696 19705781 44189996 75929002 62728294 54311591 54301655 75851784 84564129 86173602 58757631 92850674 69087735 41775177 27871860 26143487 38696883 24637129 48820102 17325753 serine 3790301 3306459 1157971 1906656 2550060 3034503 9643814 14013271 13296141 11031623 10587414 16120177 8757828 10885782 7788036 11728606 12375626 5915605 3398816 2705928 3854365 2723941 7283516 2118526 serotonin 67363 319447 135915 54683 100584 346101 103787 77931 30890 117710 40692 128666 89103 27449 212685 56707 20526 spermine 379952 416244 216052 137147 319247 315006 51170 197760 167069 110030 170095 164859 62674 99805 taurine 74820795 61417711 19087250 19122754 37222442 34350228 42430982 60521877 48028960 36692389 43015401 60454074 46091155 54561494 48923228 46677889 63598886 62496476 38721936 24431145 36650795 22383285 43438915 24047770 urea 11809857 11559591 7224300 8649571 7858650 7871997 11494417 11585435 13230312 13442263 15140767 15392697 13029007 12896380 14938272 16690646 14637987 14021788 9998352 10999201 12513749 6238592 11691111 7556794 glutamate 53819687 34660347 6473126 8025566 23023968 16584909 31779946 50674651 30419428 23842638 23292363 51550649 31825710 48782414 42697812 34923292 38773511 69430439 21039887 9340933 23804059 8127635 41989194 6576988 glutamine 61718249 61371422 17698235 22340846 38551227 39310827 178270428 198711519 203716431 202168640 203105908 235900464 135239736 153563545 106471433 147227120 252853499 140622746 55138221 50829026 72720320 44853020 151196679 36691963 threonine 16212612 15029835 5132489 6620425 8960818 10000668 33464713 30481631 44001921 43040859 35271232 51441430 30272459 32626093 24619103 42354617 44125390 21145117 11805732 11258359 15760164 7017415 24207174 7445692 tryptophan 3742875 4251602 1476186 1500643 2235337 2500150 14563603 20515549 20996532 17337870 24793145 23410536 13582305 13834589 10951560 25719245 36323763 8274480 2835983 2247769 3856933 1960283 10767406 1282190 valine 23442909 23091872 9849296 10143997 14993445 13523970 49325370 46891615 46449003 55286902 46048708 67262384 45094983 46810082 34288645 46716370 57843634 28646152 15362061 13244530 20523324 9571038 34623475 9717208 adenosine 33549499 7609213 4462150 4294044 4754184 4889880 4454401 4586780 3008552 3733833 4460912 4419678 3874073 3997057 2978866 2979975 3140955 3696586 3850774 4205701 2449660 5354518 6701687 4003934 betaine 70591843 42709530 12843310 14631570 31779996 29500957 73106515 125219005 90708262 96070262 69120896 86226992 116722040 131125427 89485863 111677396 78689377 79673846 52153933 46976150 53728978 61954704 79698579 35478945 cysteine 282117 199527 55754 45209 129518 109408 94407 194252 71950 68230 153582 192897 76259 146061 120910 152980 191465 199040 77991 67088 70867 68667 220279 22533 dimethylglycine 686663 602007 478692 346811 427570 584794 2049019 1831087 2459289 2281910 1879395 2082505 1534579 1506864 2115327 1898957 2127016 1639843 960234 1163955 1141679 767777 1542243 561279 alanine 33081585 24294105 8533307 8505672 16601850 19213644 46548547 74939256 54527420 59059620 58145560 82552281 58659628 65034674 48163291 70457752 70063267 36579322 21668787 19176128 29128179 16624027 46745593 13629080 tyrosine 7961578 5379620 1702003 2103856 2523550 4245277 11249234 23352802 17918014 14415375 16636640 25534202 12047364 12503658 10291505 17696287 18182819 5954414 4326272 3295784 4701676 4395497 8053286 2554785 uracil 277915 1015336 408260 465454 567906 560333 2095340 2318426 2354051 2227060 1789035 1880227 1186108 1697873 1843991 1108396 592887 2421545 1368017 907175 1502707 930694 1188157 374617 cytosine 332637 265204 238997 289121 255692 270420 266321 245857 218961 253499 211606 313996 312004 408749 207290 369200 317195 276350 311544 316608 249416 274212 283353 304017 asparagine 3917945 3692319 1341858 1499286 2246493 2172487 11077198 16078957 13737743 11451434 10869920 14049841 10646332 12521651 7831982 12106230 13006685 8358580 3930128 3909135 5717560 3776766 10704003 2305745 trans-4-hydroxyproline 9184615 8312376 2809906 3206467 4938127 5601983 12682682 14066377 19319156 15391739 14229545 16136103 16724870 23788825 14605873 21352140 18879034 14253207 8214091 7862544 9070599 5158949 17338195 6087192 pantothenate 788294 864496 465343 382210 614905 610183 1471756 2065734 1356068 1791929 1272575 1904240 1874460 2073886 1560608 1762781 1811364 1713830 900196 875815 1206746 586817 1471296 561831 pipecolate 1653610 1721528 704525 230359 627519 1141408 4001705 3364318 5301770 4173821 5095524 5261249 4160663 4494064 3569915 5326658 7467213 3439085 1366954 1097906 1937675 674449 3328671 1090089 3-ureidopropionate 528019 563685 697784 526730 358765 667998 294267 296301 547490 503220 467446 873990 402110 288693 480942 382218 264311 517905 404116 316538 646907 392321 493865 568340 guanosine 534427 266658 159403 112669 119840 119469 172466 211664 66504 89597 79747 120493 94460 196021 176797 60106 41995 180353 180916 200762 94842 199549 142265 109853 gamma-glutamyltyrosine 110297 73585 35172 54974 126541 157817 95271 103876 155783 103320 67600 140907 161976 101074 55977 85334 62672 76912 42404 45448 gamma-glutamylglutamine 2926080 2469048 1236096 1199856 1673383 1674818 4606290 4474829 7074347 6215720 4671552 7278594 4757504 4734880 4869096 5259333 6453458 6382782 3843895 2542872 4427652 2326217 3914913 2745237 N-acetylneuraminate 233306 100223 155775 233032 161625 125512 101858 223591 116657 155447 119401 127034 101534 214240 81527 43761 158863 creatine 31453273 77075532 19499683 17022620 37819017 35473175 46191744 57848595 40033799 32535706 37608556 60848913 47642834 69429345 50599614 54009296 53134875 61465560 38420022 15758131 31693704 14878940 25016775 17942416 choline 43138580 69595454 41600486 49023270 54051394 55930961 106821465 96066624 114877358 95627657 63687081 73516787 104853025 107291516 100076968 73396591 55804092 121163362 84436628 83125543 108265634 73457890 85726333 54701799 carnitine 201825266 64356765 15458250 16782929 32448081 32538254 41304376 56525882 53376418 50653382 60714064 70790768 59605297 65251629 57279493 66135487 84387635 65997865 32853900 22585865 42400422 15962449 55888498 18155459 methionine sulfoxide 1294675 769993 441014 321440 476432 848339 716537 1523079 1372708 956723 1277832 1785107 1664048 1906671 1726519 2959501 1407843 445043 687897 538923 1004950 608426 564168 438671 anserine 256601 1114927 194106 143284 608933 534723 463850 780228 392227 314799 303582 708617 455336 682916 484286 395636 537590 853011 305296 130459 318122 121137 176271 115283 4-guanidinobutanoate 343156 292439 100034 180882 215706 251874 131881 389997 264206 243768 261601 259260 377794 548108 557215 444109 178735 471996 343255 444440 677932 222274 256472 163433 creatine phosphate 355674 74820 45791 73841 54415 157074 45040 2'-deoxycytidine 172308 182307 59724 62601 92837 72519 697579 716889 929227 627315 447468 585473 374247 438104 279921 434482 690477 577272 245009 183611 260340 139011 485717 233495 glycerol 3-phosphate 505417 985926 198583 273391 516844 524492 649045 960293 462239 420881 343666 838532 789464 1214854 943624 537931 876337 1352987 580872 353172 644072 249149 952616 435842 imidazole lactate 89912 179755 253628 148292 335996 244348 99042 233819 72105 85589 104834 glycerophosphorylcholine (GPC) 114920851 52524964 10595335 12753533 27204252 24854299 21466962 30629381 17149376 16049522 17122448 34389443 31972567 38142211 34784550 31238807 40864869 48598805 15222858 12772210 18706441 12429104 39322145 10796895 N-acetylglutamate 130329 156443 79408 107171 105524 71930 177180 81617 161124 84426 205227 293221 142666 122731 153368 264292 200277 157255 175894 66322 117121 104157 117114 114141 acetylcarnitine (C2) 83519030 74928796 20941841 24835656 35299288 33267294 126335052 88332868 113844792 112220396 91734461 82682824 55707535 66012742 62783955 52237650 90775459 127014640 53967010 41233149 49883695 35143734 79413251 34267520 N-acetylglycine 326764 349418 254850 237996 504920 238098 2949266 645633 2310786 1281585 1904664 2019810 394612 488462 686140 803219 1465835 1149964 442959 375699 251147 303655 607474 419025 1-methylhistidine 197044 274984 50844 56914 78071 2740425 1379407 1272673 1894129 1519399 1848384 1003296 957042 511868 936028 1818074 1021248 137057 146420 352320 733730 butyrylcarnitine (C4) 1788145 857237 1184155 279319 361202 1030655 1456760 939185 1516188 1267687 2046271 2114302 2140278 1754946 3022259 1751704 1152490 2229691 1087957 616672 706022 1070899 1972520 884170 trigonelline (N'-methylnicotinate) 2931115 1505858 806504 986137 991728 1496398 746391 2567199 1790509 1600255 1578034 1760880 4230851 4324089 3935053 4868994 870419 2013511 2075083 2214027 3225818 1221867 2073020 1412542 gamma-glutamylvaline 202649 137952 104365 98285 84377 140192 224547 157703 339768 278800 212058 346910 265196 225485 287930 293422 264874 401422 226285 153240 231143 122980 224850 119066 propionylcarnitine (C3) 2228562 1124327 854610 519510 810409 1091796 1178868 1827654 1834199 1953505 2165663 3072907 1096681 1704478 1935077 1400235 1333039 1777233 1377275 761435 1237356 962426 1261335 504244 pro-hydroxy-pro 213213 138574 116340 99853 436511 377688 779625 423530 458622 365238 291314 404569 332137 458667 640616 549421 220343 200861 232615 157402 516418 N-acetylglutamine 783372 812538 572114 427120 504814 477993 1139811 876280 1310543 1401417 1384896 1536894 1465988 1144533 1131634 1317287 1455342 1582165 1157920 889817 1222415 492375 1087437 790495 N-acetylasparagine 134035 135204 84386 86764 86184 106854 132881 233598 223693 132199 216320 212032 184247 181349 203861 241699 196010 166273 129610 114498 144177 112419 152579 101425 N-acetylhistidine 46456 42176 126981 91842 136820 111782 156300 201539 133726 164054 163824 209093 120287 125225 95463 115362 25071 73705 53603 gamma-glutamylglycine 735078 638214 262945 125533 390133 648268 1113293 837676 679545 1449569 932202 946927 1384241 1285036 933530 1607625 788543 450967 851174 849828 357841 stachydrine 9281661 6024919 3152435 3044417 3843071 5307952 3400412 11515704 9453284 7446616 8665763 7822773 19641893 21126584 13345720 20326821 5967699 10983912 7463449 7921982 9362212 5539906 9853342 4691426 gamma-glutamylmethionine 349628 200633 111032 67080 95231 183362 226189 271558 426144 344731 268858 444606 414954 316070 420523 454625 317605 250300 268208 197900 341616 154020 193309 211983 gamma-glutamylthreonine 259569 201807 91854 80824 109206 141315 219219 195872 541664 455720 305790 446237 260221 269212 342116 439322 332092 326182 221437 140144 221314 114984 158019 118711 isovalerylcarnitine (C5) 857397 329583 476658 63919 235071 295065 134093 530598 159082 60757 340663 237738 164936 45256 311274 153112 120968 463782 5,6-dihydrouridine 45307 31658 30455 66011 116118 99987 94597 128865 99674 75614 80357 104450 112196 121697 58457 51526 59761 67179 cysteine-glutathione disulfide 90727 144726 19128 54492 26343 210269 203764 116737 147657 95954 214980 219533 332317 150238 172310 233961 416305 94400 116597 194768 380936 35134 N1-Methyl-2-pyridone-5-carboxamide 487225 363755 465775 360173 241258 248746 1796811 1114591 1188034 990558 1339403 1199794 1058133 936764 476820 796919 1154662 1194576 750002 1001965 526405 335786 1355531 93031 gamma-glutamylisoleucine* 56817 41575 73128 42911 100157 71089 51307 140665 118472 64115 83924 94170 90514 117737 80863 57168 55932 52816 34667 N-glycolylneuraminate 145219 69075 32868 114409 100562 172527 61057 49958 144509 120375 138122 118495 77656 98042 143509 87503 65652 105415 140341 homostachydrine* 1904381 1391122 678870 782863 1016423 1253664 1103331 4241669 2666757 2786558 2149221 2533895 4979962 5906936 3565682 5266618 2084895 3725879 1889459 1883727 1924229 1535983 3139100 962652 glycerophosphoethanolamine 8287241 3050346 797097 764600 1672104 1726081 1237687 1706489 1224743 895193 1097920 2442234 1578540 2106463 2474786 1607030 1922879 2739585 1092641 626383 1191664 782043 1794109 751584 deoxycarnitine 5805552 2461918 559554 712068 1568428 1176091 1956495 4514562 3125354 2380730 2570821 2638737 2353101 3161521 2759250 2355402 2252045 3414819 1962749 1139993 2244872 1468396 2436459 935539 dimethylarginine (SDMA + ADMA) 227815 269593 131281 1507248 1467055 1605813 1415073 1391106 1617411 1216590 1132781 822971 1311771 1643262 1214987 469668 373711 600508 217635 1122187 2-hydroxyglutarate 104388 125624 78575 71410 113966 110657 138011 132828 135139 136981 132558 136926 104891 116119 123808 117068 95662 123686 98906 64533 82473 94188 128864 72009 ergothioneine 697561 122327 54871 79156 135740 438305 303327 102708 577501 685240 185964 257000 187001 335824 485719 553251 45087 71780 50120 202776 nicotinamide N-oxide 83850 68737 76550 72103 722636 110064 561437 334599 559738 398215 148047 129106 194845 155059 219844 231403 167946 135068 181136 2-oxoarginine* 62015 60522 27972 40008 42667 71243 120938 101722 115329 104957 99084 146406 144246 163693 122368 122702 79498 37478 77522 23653 63052 trimethylamine N-oxide 2848937 2103903 675489 787760 1683957 1312561 516237 400122 809942 782329 577485 657353 619985 1214981 805000 880707 688325 1350957 886165 583631 796854 776998 1029023 782159 N6-methyllysine 716656 596990 206308 257531 363136 409855 1383736 1561719 2005720 1669177 1574603 1746797 1839427 1700072 1400848 2150997 1662127 1306765 636170 629181 931569 396847 1307305 362758 3-hydroxyindolin-2-one 115207 75515 216893 162793 68833 210025 145301 126848 143431 178283 231297 148093 141147 312636 210086 138322 350599 208172 166123 213214 histidine betaine (hercynine)* 142083 56082 30537 136594 112156 292469 154071 211275 112628 97709 60002 37785 201767 524769 152510 46043 106813 158793 35240 2-aminoheptanoate 76930 85601 85672 164242 144118 168511 138872 132795 196733 188280 177457 142816 150085 126039 82845 47917 fructosyllysine 1868390 1846791 412347 543904 781369 967779 3927150 3479594 5352403 5479865 5644305 6984761 5800491 5372201 4753853 5641164 6122368 3909169 1979248 1738325 2771829 899855 3772686 1335438 thioproline 205480 110090 51801 63521 68823 197769 102342 43564 184372 250368 103345 93863 198246 273384 128982 73952 42648 53445 49864 166497 43501 gamma-glutamyl-alpha-lysine 179136 133512 80768 83032 80966 99681 165287 149040 392721 386745 237153 437258 368080 243344 326380 337289 344725 292906 221338 136614 287917 83834 210350 129881 N,N,N-trimethyl-5-aminovalerate 7452180 3577986 891264 319354 1395364 1952106 4898462 3022151 4042686 4403686 4111875 5377132 3763034 3950927 3421839 3490304 4697461 5492808 1866545 1166354 2308631 1045844 3332437 1352207 gamma-glutamylcitrulline* 63780 72654 54815 46284 35714 151899 131050 177929 276778 68714 120750 151065 176050 145598 148091 117073 181819 73765 97496 133599 30691 101107 32228 leucylhydroxyproline* 40822 69717 65563 163139 103118 105950 76212 45455 64143 97712 119695 99909 28222 76182 X-10445 59074 39792 42745 204149 118120 83054 293977 292594 291247 94772 98432 44696 209450 110273 59696 45991 63792 47899 X-12462 131667 232197 43010 112045 361639 995010 448882 360066 592171 639550 471299 314750 284419 404880 1362429 626715 213091 187508 330727 112945 455764 63405 X-14056 2592942 1233834 107382 88107 449430 415616 513825 1184453 523182 234949 1037518 1495254 246441 756108 745221 893905 1456205 1108711 545111 251774 305944 228996 1162461 133483 X-22162 73222 82591 101351 82830 91989 83880 232138 78356 275400 184164 113912 190700 144253 161294 218562 127870 175002 222109 118247 161586 75442 49393 262542 33588 X-23593 26071 62183 197402 203809 146726 157804 263344 100514 104200 37224 228132 134929 35118 80527 105103 X-23739 35537 90869 94030 57787 120930 62188 61736 66978 93760 61050 58797 23315 51869 39120 28000 X-24408 47698 31553 37798 62280 40548 64928 39696 40508 48938 66134 76279 28125 44959 40640 22765 X-24432 193528 113848 186590 102177 90968 145194 144323 77289 158638 97391 144097 134188 101076 93717 183918 181617 165175 147449 220401 167453 149273 145278 145356 236622 X-25109 30160 42163 40956 32719 26487 28422 34626 34254 51933 66827 69152 52548 23377 X-25343 37007 19186 73837 54154 56072 45131 28219 55556 29898 44066 32513 53075 29036 29346 31811 69852 X-25422 59138 37730 25513 64898 37835 30025 65594 X-25519 17777 32631 57422 137501 86918 37337 91396 67208 76146 27311 60932 57169 50479 19468 37088 X-25936 44122 27012 44349 32519 76361 64186 45039 57399 93745 77729 78903 64203 79870 64608 78994 45244 27776 79035 24112 82270 20219 X-25948 105360 191179 54373 78223 147713 102218 187553 265646 220026 143474 115521 242492 223778 387513 260922 193306 329298 279304 123144 136302 201846 64135 276400 143028 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG ID PUBCHEM ID spermidine C00315 1102 1-methylnicotinamide C02918 457 quinolinate C03722 1066 N6,N6,N6-trimethyllysine C03793 440120 adenosine 5'-monophosphate (AMP) C00020 6083 5-methylthioadenosine (MTA) C00170 439176 arginine C00062 6322 ascorbate (Vitamin C) D00018,C00072 54670067 aspartate C00049 5960 choline phosphate C00588 1014 creatinine C00791 588 cystine C00491 67678 cytidine 5'-monophosphate (5'-CMP) C00055 6131 gamma-glutamylglutamate C05282 92865 glycine C00037 750 isoleucine C06418,C00407,C16424 6306 citrulline C00327 9750 leucine C00123 6106 lysine C00739,C00047 5962 nicotinamide C00153 936 ornithine C00077 6262 glutathione, oxidized (GSSG) D00031,C00127 65359 phenylalanine C00079 6140 proline C00148,C000763 8988,145742,614 serine C00065 5951 serotonin C00780 5202 spermine C00750 1103 taurine C00245 1123 urea C00086 1176 glutamate C00025,C00217 33032 glutamine C00064 5961 threonine C00188 6288 tryptophan C00078 6305 valine C00183 6287 adenosine C00212 60961 betaine C00719 247 cysteine C00097 5862 dimethylglycine C03626 673 alanine C00041 5950 tyrosine C00082 6057 uracil C00106 1174 cytosine C00380 597 asparagine C00152 6267 trans-4-hydroxyproline C01157 5810 pantothenate C00864 6613 pipecolate 3-ureidopropionate C02642 111 guanosine C00387 6802 gamma-glutamyltyrosine 94340 gamma-glutamylglutamine C05283 150914 N-acetylneuraminate C00270 439197 creatine C00300 586 choline C00114 305 carnitine C00487,C00308 288 methionine sulfoxide C02989 158980 anserine C01262 112072 4-guanidinobutanoate C01035 500 creatine phosphate C02305 9548602,587 2'-deoxycytidine C00881 13711 glycerol 3-phosphate C0093 754 imidazole lactate C05568 793 glycerophosphorylcholine (GPC) C00670 71920 N-acetylglutamate C00624 70914 acetylcarnitine (C2) C02571 7045767 N-acetylglycine 10972 1-methylhistidine C01152 92105 butyrylcarnitine (C4) C02862 439829 trigonelline (N'-methylnicotinate) C01004 5570 gamma-glutamylvaline 7015683 propionylcarnitine (C3) C03017 107738 pro-hydroxy-pro 11902893 N-acetylglutamine C02716 182230 N-acetylasparagine 99715 N-acetylhistidine C02997 75619 gamma-glutamylglycine 100099 stachydrine C10172 115244 gamma-glutamylmethionine 7009567 gamma-glutamylthreonine 76078708 isovalerylcarnitine (C5) C20826 169235 5,6-dihydrouridine 94312 cysteine-glutathione disulfide R00900 3080690 N1-Methyl-2-pyridone-5-carboxamide C05842 69698 gamma-glutamylisoleucine* 22885096 N-glycolylneuraminate C03410 123802 homostachydrine* C08283 441447 glycerophosphoethanolamine C01233 123874 deoxycarnitine C01181 22620 dimethylarginine (SDMA + ADMA) C21189,C03626 123831,169148 2-hydroxyglutarate C02630 43 ergothioneine C05570 5351619 nicotinamide N-oxide 72661 2-oxoarginine* C03771 558 trimethylamine N-oxide C01104 1145 N6-methyllysine C02728 164795 3-hydroxyindolin-2-one C11130 6097 histidine betaine (hercynine)* 3083620 2-aminoheptanoate 227939 fructosyllysine 9839580 thioproline 93176 gamma-glutamyl-alpha-lysine 65254 N,N,N-trimethyl-5-aminovalerate 14274897 gamma-glutamylcitrulline* leucylhydroxyproline* 20847829 X-10445 X-12462 X-14056 X-22162 X-23593 X-23739 X-24408 X-24432 X-25109 X-25343 X-25422 X-25519 X-25936 X-25948 METABOLITES_END #END