#METABOLOMICS WORKBENCH julicainderhees_20231002_062610 DATATRACK_ID:4362 STUDY_ID:ST002901 ANALYSIS_ID:AN004760 PROJECT_ID:PR001805 VERSION 1 CREATED_ON October 2, 2023, 9:43 am #PROJECT PR:PROJECT_TITLE Potential serum metabolite markers and predictive features of depressive-like PR:PROJECT_TITLE behavior and effective fluoxetine treatment in chronically socially isolated PR:PROJECT_TITLE rats PR:PROJECT_TYPE Metabolomics PR:PROJECT_SUMMARY Metabolic perturbation has been associated with depression. To examine PR:PROJECT_SUMMARY peripheral metabolome changes, untargeted metabolic profiling was employed in PR:PROJECT_SUMMARY the serum of chronic social isolation (CSIS) rats, an animal model of PR:PROJECT_SUMMARY depression, and/or chronic fluoxetine (Flx) treatment using liquid PR:PROJECT_SUMMARY chromatography-high resolution mass spectrometry. PR:INSTITUTE University of Luebeck PR:DEPARTMENT Bioanalytic Core facility PR:LAST_NAME Inderhees PR:FIRST_NAME Julica PR:ADDRESS Ratzburger Allee 160, Luebeck, Schleswig-Holstein, 23562, Germany PR:EMAIL julica.inderhees@uni-luebeck.de PR:PHONE +4945131012805 PR:CONTRIBUTORS Drangana Filipovic, Julica Inderhees #STUDY ST:STUDY_TITLE Potential serum metabolite markers and predictive features of depressive-like ST:STUDY_TITLE behavior and effective fluoxetine treatment in chronically socially isolated ST:STUDY_TITLE rats ST:STUDY_SUMMARY Metabolic perturbation has been associated with depression. To examine ST:STUDY_SUMMARY peripheral metabolome changes, untargeted metabolic profiling was employed in ST:STUDY_SUMMARY the serum of chronic social isolation (CSIS) rats, an animal model of ST:STUDY_SUMMARY depression, and/or chronic fluoxetine (Flx) treatment using liquid ST:STUDY_SUMMARY chromatography-high resolution mass spectrometry. ST:INSTITUTE University of Luebeck ST:DEPARTMENT Bioanalytic Core facility ST:LAST_NAME Inderhees ST:FIRST_NAME Julica ST:ADDRESS Ratzeburger Allee 160, 23562 Luebeck ST:EMAIL julica.inderhees@uni-luebeck.de ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 32 ST:NUM_MALES 32 ST:STUDY_TYPE Metabolomics ST:PHONE +4945131012805 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Rattus norvegicus SU:TAXONOMY_ID 10116 SU:AGE_OR_AGE_RANGE 2.5 months SU:WEIGHT_OR_WEIGHT_RANGE 300 - 350g SU:GENDER Male SU:ANIMAL_HOUSING Standard conditions SU:ANIMAL_LIGHT_CYCLE 12 hour light/dark cycle SU:ANIMAL_INCLUSION_CRITERIA Responsive to chronic social isolation and/or Fluoxetine treatment #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 - Sample_CF_1 Group:Control | Treatment:Fluoxetin RAW_FILE_NAME=Sample_CF_1.raw SUBJECT_SAMPLE_FACTORS - Sample_CF_2 Group:Control | Treatment:Fluoxetin RAW_FILE_NAME=Sample_CF_2.raw SUBJECT_SAMPLE_FACTORS - Sample_CF_3 Group:Control | Treatment:Fluoxetin RAW_FILE_NAME=Sample_CF_3.raw SUBJECT_SAMPLE_FACTORS - Sample_CF_4 Group:Control | Treatment:Fluoxetin RAW_FILE_NAME=Sample_CF_4.raw SUBJECT_SAMPLE_FACTORS - Sample_CF_5 Group:Control | Treatment:Fluoxetin RAW_FILE_NAME=Sample_CF_5.raw SUBJECT_SAMPLE_FACTORS - Sample_CF_6 Group:Control | Treatment:Fluoxetin RAW_FILE_NAME=Sample_CF_6.raw SUBJECT_SAMPLE_FACTORS - Sample_CF_7 Group:Control | Treatment:Fluoxetin RAW_FILE_NAME=Sample_CF_7.raw SUBJECT_SAMPLE_FACTORS - Sample_CF_8 Group:Control | Treatment:Fluoxetin RAW_FILE_NAME=Sample_CF_8.raw SUBJECT_SAMPLE_FACTORS - Sample_C_1 Group:Control | Treatment:NaCl RAW_FILE_NAME=Sample_C_1.raw SUBJECT_SAMPLE_FACTORS - Sample_C_2 Group:Control | Treatment:NaCl RAW_FILE_NAME=Sample_C_2.raw SUBJECT_SAMPLE_FACTORS - Sample_C_3 Group:Control | Treatment:NaCl RAW_FILE_NAME=Sample_C_3.raw SUBJECT_SAMPLE_FACTORS - Sample_C_4 Group:Control | Treatment:NaCl RAW_FILE_NAME=Sample_C_4.raw SUBJECT_SAMPLE_FACTORS - Sample_C_5 Group:Control | Treatment:NaCl RAW_FILE_NAME=Sample_C_5.raw SUBJECT_SAMPLE_FACTORS - Sample_C_6 Group:Control | Treatment:NaCl RAW_FILE_NAME=Sample_C_6.raw SUBJECT_SAMPLE_FACTORS - Sample_C_7 Group:Control | Treatment:NaCl RAW_FILE_NAME=Sample_C_7.raw SUBJECT_SAMPLE_FACTORS - Sample_C_8 Group:Control | Treatment:NaCl RAW_FILE_NAME=Sample_C_8.raw SUBJECT_SAMPLE_FACTORS - Sample_ISF_1 Group:Chronic social isolation | Treatment:Fluoxetin RAW_FILE_NAME=Sample_ISF_1.raw SUBJECT_SAMPLE_FACTORS - Sample_ISF_2 Group:Chronic social isolation | Treatment:Fluoxetin RAW_FILE_NAME=Sample_ISF_2.raw SUBJECT_SAMPLE_FACTORS - Sample_ISF_3 Group:Chronic social isolation | Treatment:Fluoxetin RAW_FILE_NAME=Sample_ISF_3.raw SUBJECT_SAMPLE_FACTORS - Sample_ISF_4 Group:Chronic social isolation | Treatment:Fluoxetin RAW_FILE_NAME=Sample_ISF_4.raw SUBJECT_SAMPLE_FACTORS - Sample_ISF_5 Group:Chronic social isolation | Treatment:Fluoxetin RAW_FILE_NAME=Sample_ISF_5.raw SUBJECT_SAMPLE_FACTORS - Sample_ISF_6 Group:Chronic social isolation | Treatment:Fluoxetin RAW_FILE_NAME=Sample_ISF_6.raw SUBJECT_SAMPLE_FACTORS - Sample_ISF_7 Group:Chronic social isolation | Treatment:Fluoxetin RAW_FILE_NAME=Sample_ISF_7.raw SUBJECT_SAMPLE_FACTORS - Sample_ISF_8 Group:Chronic social isolation | Treatment:Fluoxetin RAW_FILE_NAME=Sample_ISF_8.raw SUBJECT_SAMPLE_FACTORS - Sample_IS_1 Group:Chronic social isolation | Treatment:NaCl RAW_FILE_NAME=Sample_IS_1.raw SUBJECT_SAMPLE_FACTORS - Sample_IS_2 Group:Chronic social isolation | Treatment:NaCl RAW_FILE_NAME=Sample_IS_2.raw SUBJECT_SAMPLE_FACTORS - Sample_IS_3 Group:Chronic social isolation | Treatment:NaCl RAW_FILE_NAME=Sample_IS_3.raw SUBJECT_SAMPLE_FACTORS - Sample_IS_4 Group:Chronic social isolation | Treatment:NaCl RAW_FILE_NAME=Sample_IS_4.raw SUBJECT_SAMPLE_FACTORS - Sample_IS_5 Group:Chronic social isolation | Treatment:NaCl RAW_FILE_NAME=Sample_IS_5.raw SUBJECT_SAMPLE_FACTORS - Sample_IS_6 Group:Chronic social isolation | Treatment:NaCl RAW_FILE_NAME=Sample_IS_6.raw SUBJECT_SAMPLE_FACTORS - Sample_IS_7 Group:Chronic social isolation | Treatment:NaCl RAW_FILE_NAME=Sample_IS_7.raw SUBJECT_SAMPLE_FACTORS - Sample_IS_8 Group:Chronic social isolation | Treatment:NaCl RAW_FILE_NAME=Sample_IS_8.raw #COLLECTION CO:COLLECTION_SUMMARY The rats were anesthetized with a mixture of ketamine/xylazine (120/16 mg/kg) CO:COLLECTION_SUMMARY (Richter Pharma ag/Bioveta), perfused with physiological saline and sacrificed CO:COLLECTION_SUMMARY by decapitation from 9.00 to 12.00h. Cardiac blood samples were collected, CO:COLLECTION_SUMMARY allowed to clot for 2 hours and centrifuged (at 2,000 g) for 10 min at room CO:COLLECTION_SUMMARY temperature. Serum supernatant was aliquoted, frozen and stored at -80°C until CO:COLLECTION_SUMMARY further analysis. CO:SAMPLE_TYPE Blood (serum) CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY A CSIS model was employed as previously described (Filipović et al., 2022b). At TR:TREATMENT_SUMMARY the onset of the experiment (week 0), rats (n = 50) were randomly divided into TR:TREATMENT_SUMMARY two groups: control (n = 20, housed in groups of up to four) and CSIS (n = 30, TR:TREATMENT_SUMMARY housed individually, with no tactile or visual contact). For the first 3 weeks, TR:TREATMENT_SUMMARY rats were not exposed to any additional experimental procedures. During the TR:TREATMENT_SUMMARY second 3-week period, half of each group of rats was treated daily with TR:TREATMENT_SUMMARY intraperitoneal (i.p.) Flx solution (15 mg/kg/day) (Control+Flx and CSIS+Flx); TR:TREATMENT_SUMMARY the remaining rats were administered daily i.p. injections of physiological TR:TREATMENT_SUMMARY saline solution (Control+Vehicle and CSIS+Vehicle). #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Thawed aliquots of rat serum (100 µL) were subjected to solvent extraction once SP:SAMPLEPREP_SUMMARY each with 400 µL of cold methanol/acetone/acetonitrile (1/1/1, v/v/v), SP:SAMPLEPREP_SUMMARY containing 2.5 µM Metabolomics Amino Acid Mix Standard (Cambridge Isotope SP:SAMPLEPREP_SUMMARY Laboratories, Andover, MA, United States) and mixed for 15 min at 4°C at 1000 SP:SAMPLEPREP_SUMMARY rpm (Thermomixer Eppendorf), vortexed for 10 secs, and afterwards incubated for SP:SAMPLEPREP_SUMMARY 2 h at 20°C. The mixture was then centrifuged for 10 min at 14,000 rpm at 4°C. SP:SAMPLEPREP_SUMMARY The collected supernatants were evaporated to dryness in a vacuum concentrator SP:SAMPLEPREP_SUMMARY (SpeedVac Concentrator, ThermoFisher). The dry extracts were reconstituted in 50 SP:SAMPLEPREP_SUMMARY µL of methanol/acetonitrile (1:1) and vortexed for 15 sec followed by SP:SAMPLEPREP_SUMMARY centrifugation at 14,000 rpm for 10 min at 4°C. The supernatants were SP:SAMPLEPREP_SUMMARY transferred to LC-MS vials, and LC-HRMS analysis was performed. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 RS CH:COLUMN_NAME SeQuant ZIC-HILIC (150 x 2.1mm,5um) CH:SOLVENT_A 100% water; 5mM ammonium acetate CH:SOLVENT_B 95% acetonitrile/5% (water; 5mM ammonium acetate) CH:FLOW_GRADIENT isocratic step of 100% B for 3 min, 100% B to 60% B in 15 min, held for 5 min, CH:FLOW_GRADIENT returned to initial conditions in 5 min and held for 5 min. CH:FLOW_RATE 0.5ml/min CH:COLUMN_TEMPERATURE 35°C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS Data acquisition with data-dependent MS2 scans (top 10) was performed. MS:MS_COMMENTS Metabolites were identified based on exact mass, retention time, fragmentation MS:MS_COMMENTS spectra and isotopic pattern. Compound Discoverer 3.1 was used for data MS:MS_COMMENTS processing. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Relative area MS_METABOLITE_DATA_START Samples Sample_C_1 Sample_C_2 Sample_C_3 Sample_C_4 Sample_C_5 Sample_C_6 Sample_C_7 Sample_C_8 Sample_CF_1 Sample_CF_2 Sample_CF_3 Sample_CF_4 Sample_CF_5 Sample_CF_6 Sample_CF_7 Sample_CF_8 Sample_IS_1 Sample_IS_2 Sample_IS_3 Sample_IS_4 Sample_IS_5 Sample_IS_6 Sample_IS_7 Sample_IS_8 Sample_ISF_1 Sample_ISF_2 Sample_ISF_3 Sample_ISF_4 Sample_ISF_5 Sample_ISF_6 Sample_ISF_7 Sample_ISF_8 Factors Group:Control | Treatment:NaCl Group:Control | Treatment:NaCl Group:Control | Treatment:NaCl Group:Control | Treatment:NaCl Group:Control | Treatment:NaCl Group:Control | Treatment:NaCl Group:Control | Treatment:NaCl Group:Control | Treatment:NaCl Group:Control | Treatment:Fluoxetin Group:Control | Treatment:Fluoxetin Group:Control | Treatment:Fluoxetin Group:Control | Treatment:Fluoxetin Group:Control | Treatment:Fluoxetin Group:Control | Treatment:Fluoxetin Group:Control | Treatment:Fluoxetin Group:Control | Treatment:Fluoxetin Group:Chronic social isolation | Treatment:NaCl Group:Chronic social isolation | Treatment:NaCl Group:Chronic social isolation | Treatment:NaCl Group:Chronic social isolation | Treatment:NaCl Group:Chronic social isolation | Treatment:NaCl Group:Chronic social isolation | Treatment:NaCl Group:Chronic social isolation | Treatment:NaCl Group:Chronic social isolation | Treatment:NaCl Group:Chronic social isolation | Treatment:Fluoxetin Group:Chronic social isolation | Treatment:Fluoxetin Group:Chronic social isolation | Treatment:Fluoxetin Group:Chronic social isolation | Treatment:Fluoxetin Group:Chronic social isolation | Treatment:Fluoxetin Group:Chronic social isolation | Treatment:Fluoxetin Group:Chronic social isolation | Treatment:Fluoxetin Group:Chronic social isolation | Treatment:Fluoxetin Urea 7060125967 6090012997 5868151331 5877388067 6778777138 5223186416 5969039535 6609253468 8013479569 6712276187 8121822190 6928856049 5310673984 7102059436 6719556917 5942726603 6318813142 4969051704 7001584262 5915777596 6082626248 5231489387 6425266141 5456662953 6025941915 7122969157 7476506979 6450269912 8082920483 6580902374 6009974159 6328204669 Glycine 1943932117 1712531902 1432230052 1302256784 1074972112 2929143029 1377111891 1244859484 2185756718 2209725414 3230091684 2205240877 1809909512 1402008165 1135828408 1007533821 2000545221 214364874 1296816751 1762806097 118819368 8845064985 1339596482 8095647068 1469681754 1302912898 1618456646 1717138489 2890457856 1812350016 1839628055 1188844521 Pyruvate 2251736744 9645132015 8798944035 8077812655 1068121956 182601320 6946445339 1699012519 1293968103 1099465252 1127572332 1465262535 7580673429 1027366431 1447907864 8885028165 2235039632 8821216459 1412408991 1325573375 9641571873 7503736265 2332011129 7167293372 8968010781 6301878712 627924422 2356252963 2869205371 359344780 1616743143 1655160715 Putrescine 440541565 5777290611 4499768444 3815880254 3854408826 4562326262 4126853364 401403889 4433043143 4572203712 4693672763 3856368838 2956960484 3407464135 2813654209 2817615958 7264789472 4861757326 4300438281 3265937138 2802481977 2299963807 3492110697 262901481 4297204293 4374769437 5088190934 475812802 3467158637 3806026128 2962978719 3039026993 Lactate 7783653014 7386704969 8434081968 5588813279 5650920816 10216222546 15933063620 13969601163 16656009513 7303350420 7070413594 8566230510 4220371769 4821239122 7475300978 8869436922 10546509293 5787672581 15227129761 10123386108 4092234883 4314817192 14761465924 10211546738 6321818358 4062969886 10943273103 12885394786 8253839004 12910985027 9140634159 6671092738 Amino(iso)butyric acid/Dimethylglycine 3973776824 4218974063 5208364203 3801734298 3902617358 2628963073 3325855966 2948733476 461954515 4535565269 4313064268 2658949072 2822568998 3780110108 261726243 3204683468 1930002334 2937070933 477394033 3337432572 2722177567 2584446476 2520978564 2351916954 4557883611 4436103644 3475277599 4470795048 3246391951 3471041123 4052583822 4202131227 Choline 5165014854 5923014792 6407351432 7100613660 5548106897 6250956271 5757406175 5179802989 5153064125 5939126602 4836850684 4773758168 5726529758 4572128170 3002496257 5087127160 7373137485 7922105031 6511187327 7372803479 7845513270 7099073297 5936279403 4101788291 4561892642 6852681100 5705456250 7262547645 5398270100 7794806739 6046834411 5635173435 Serine 7245619117 6126233107 5271145559 5631751331 3913717751 6273436112 6950298687 4881586269 7318010261 5609780127 7749801547 6333794932 4657299831 5888840184 5059319244 3731673335 6961713324 6097964213 6699776864 5903957591 487556788 3943442466 4877420964 3670646685 4873111407 4466531549 6156149645 542297039 6319289343 5596276492 6077657356 5356609055 Cytosine 2051112115 1656425424 2251562969 1793932952 2113679537 1724930652 1851766930 1879207270 2301488517 2239969718 2236517707 1910949472 1728928518 2067878014 2141143171 1763748596 2003967479 1900409028 2022332077 1998832116 1704674853 1411761376 2042820215 1658923116 2050573384 1759752047 1899367773 2079311883 2241093169 2351856108 2051164926 2342268278 Histamine 9159790253 7742660157 7432092604 4144627276 5625707221 7130714285 7974356157 4603406115 5548628784 1192891876 3372073367 1884789193 2229310105 2124702563 4439439491 1539860754 9350487925 5996112815 6709231642 7017393381 5989443534 4294050677 4017433982 5141415356 2966517363 4071998738 2394212932 3648146618 2857850032 4723184861 319904646 3144405607 Uracil 6984172068 797718582 6020218731 8815432545 3885898828 5186773361 9514844999 784308784 7305438115 5566856139 189289383 4055493109 3089670791 2711960134 3199004531 3615580197 9333266042 3273072105 675456783 3924027663 6007026686 5874738329 7818847515 3222040702 5744526396 6276494676 7130651781 6810316934 250291569 6339118663 4377327825 2898765583 Creatinine 2356524569 2283129343 2636923842 2310009680 2727563952 2132029007 2448911850 2361310041 2732952739 2529557582 2756124525 2456749899 2030750021 2561502075 2162675442 2036672508 2580138657 2921130182 2446824125 2391045204 2252541491 2072036233 2910145882 2389946330 2363562660 2387447191 2492462738 2806252271 2717870448 3115836262 2961849613 2627121134 Proline 7422553603 5950140773 6587544760 5609101211 6173669552 6101565833 6357530467 6570146298 7766867725 6280749687 7342470684 6616893049 5213513820 7025623549 6459359928 5061328078 5246141458 5908688923 7759529369 6841956783 5076962811 4715218169 5648330824 4899103142 5725287593 5791054486 5529748417 6905713693 8027134191 6627811438 7168959011 7182534038 N-Acetylglycine 1253945315 1295422367 1150911864 1096027502 1396318056 1184907865 1149738999 1104866081 1007021208 1172291617 8031760862 1008473305 6324058157 9003046638 9605330023 1319397205 1441427903 1211616606 1217693603 1602520651 1139204253 9260619071 1669094383 1348241556 6585077495 1039001467 8075434221 1000210324 9853989303 8993829101 8672028116 7144498497 Guanidinoacetate 3288579412 292477624 3140265091 2201108904 2353347953 3634358098 2760304494 3397742641 7341090623 369160831 6382459929 6254272617 3497490297 6142327399 2440012801 3714183737 4416166735 316567876 2739120551 2473910392 2238737027 164908761 3176325414 3079088394 5702481493 5653746997 3609403812 5977772614 7078899159 5124283112 4949745271 3334135844 Indole;1-Benzazole 1763013775 1537491991 1433901242 1508338001 1389303279 1690010939 157954777 1764523686 1692166973 1622501769 1921849631 195831614 1206456021 1742733821 163673647 1547784189 1641434501 1450621899 1401372131 1416923537 1490129772 1208777392 1332409684 126052920 1467958274 1310796816 1381292551 1501942419 2108096118 1748700669 1646499823 1482924225 Valine 4262443932 4180930605 3951204445 3098334461 3427043395 4049724791 3254492941 3808188490 4962460857 3563403269 4616126749 4540451084 2917239034 3970482689 4789793498 3738986904 3972626350 3842647820 5061832096 4576607955 3816950633 2722156057 4003253885 3814755834 4229803613 3950838490 3635202406 4300613976 3774166054 4426495860 4167681519 4107028895 Betaine 19096456041 18362991412 21988638285 19222817914 23383862482 22380419363 21201476667 18940118051 18176376624 21852535216 23147625273 17616143440 20570280149 20077989401 18589745519 19793868628 20417032039 24877770353 19632262948 19079535119 21213928178 20179936535 18902085357 16789391207 21782766223 21189312083 18555695050 22577646502 20909074536 19962385045 21101976083 20770553370 Succinate 3058992436 2827276906 2932492279 2950879696 2117400283 9286694531 3488928198 467833303 7908670972 3599080216 1405283182 1297806945 1154123585 1500994999 1178144437 7824469393 6164038874 5171775866 3453159401 4319044058 2778773331 2363984502 5082682098 8761436609 6403143291 7874389476 1617595961 1216498089 1899744471 1265540777 1349064697 1065417195 3-Methylhistamine 6735470086 6791481113 757300209 4814394755 4972544166 6539376401 5953324946 8265926611 896695432 3936657824 7233470917 8343936094 6818911739 6187627915 3840601596 471697465 6823107276 687670916 7722994676 6480264114 4237868225 3009195351 8001366946 6032079964 8629259627 8642491385 7479387299 6531338976 9845645474 6915101677 7137167806 6086623379 N-Methylhistamine 9536685012 7387269693 1041840904 9162746641 5117800748 10969964 790232417 8512655267 1235764905 9310013479 1485952782 7116427717 6155719987 8431624332 1064332104 7925243427 7776132997 4758387849 8155000691 889934566 112235727 913955114 9462441142 8469581043 1225023988 1444991717 8253079614 1676383523 1196606438 1489024049 5554327558 1331280107 Leucine 9608034372 5812061116 5746133690 7617912799 2857429918 7597984679 10344412323 10475572318 8918944993 7976817610 9513773239 7260831291 8967324102 7034598872 9119733077 8228765683 12491172088 9398663159 10237387220 7711962522 5962646584 7775399133 6333035607 7630938556 5714048352 5513707041 7445244861 6812616086 12318904652 6131526330 6276021356 13604228838 Ureidopropionic acid 3319827887 557791191 3615885505 392940746 1533516659 6761269968 3349975166 3572382991 2982941522 1859811254 2884157893 2406792959 3570600341 3355097002 4470867195 2025888955 2320486143 4014807819 5400607717 2899009885 3685667156 2511402395 5012637963 6103159531 2997113776 3678140891 379690071 4259829827 3907467065 3648296007 3909276892 4260853705 Asparagine 2266475372 2234167239 2005145916 1884002301 1414715015 2176709003 2912360733 2024601526 3392593723 3125518692 2920800569 2517029071 1494186872 2028694932 125878758 1310223061 1588976801 1849955941 2540098885 204050657 1498174583 1086986611 1335891881 7961781085 1568283422 1672250053 1701834458 1911720916 2288834897 2462518953 2153666379 1932513968 Ornithine 7764470971 8098952179 6806237839 5307901327 4165867668 832387319 7138810466 8790851915 8031954458 669964188 8409803398 6442377794 1098434796 6318681936 5909919191 2822153694 5612370799 4345745941 8416502283 8962138095 5001386027 3346835095 4652764443 3222866166 3734031974 5712363574 5024703711 7260552116 8038044929 4019141234 6398406946 4807771454 Aspartate 3588007185 4096336158 1808240831 2472803766 1403241236 2674194288 3595656315 242461089 1956688622 1610995634 2157837266 2008865754 2041950143 1573191871 1660854602 1369811735 3663221767 4606068346 4326747855 3162004898 293159316 2490967089 2082341675 1773260608 1312049706 1733105413 2766564911 2251041179 1250169541 1461179563 1805757956 1332881513 Trigonelline 8573538864 7939263791 8567946781 691609551 9016169012 6714584592 8700484421 8537958627 977871497 7434369866 1054123935 1092085516 6387018666 992487851 1062348693 1260147748 6082780886 849942856 1019346696 1094318304 6976201494 7782073386 7467302472 1151527786 1025544202 1027932411 7390568402 6775221377 1049444752 9065429232 8446343986 9896027738 Urocanate 1308652122 1838859151 1757418358 1197562244 2228149933 3286533196 2548394707 1528428691 1023279566 1282801273 1095518519 1336521876 2034038777 1174354507 6596186002 1128862656 1854830603 1634811131 1360637738 1036925311 1367381081 8782717508 165522651 1395150833 1673015444 1343610086 1081513907 1112786827 9980998973 2549374605 1186479559 1339928775 Stachydrine 3580442636 4969721047 2811311230 2157330696 2544154989 2122851429 1734777772 2188100980 10003934029 10239559020 11215038134 9569797324 6847771260 9174331989 9482167943 9442472197 6614647563 3372528632 4602556481 2897698269 3270318564 3583161505 8451444388 8348460271 10110920644 9178280127 8067764966 7410517932 11366094787 10461639047 8604499401 9344743983 Deoxycarnitine 3844805917 339200224 3176179742 4149791804 5135125981 4721292998 317894060 3935663011 3906929976 4580405163 503688851 5575750173 721029210 6266401775 4244015354 477746083 486528422 3209190179 306485082 3193624635 3452994992 2830973782 3160063449 3095798485 4687700427 4420255041 2571749449 6487368739 8803418587 5763532003 4593285747 3726063296 Glutamine 2474023914 2864177941 2292052729 2099973863 1977536527 2745521623 2396339561 2488448818 2546861566 2842319505 2311964491 2360250418 1464803711 2004248334 1438609238 1597447806 2264305900 1776614694 2187556259 2142895327 1437684808 1156500982 1588490155 9444767641 2168051360 1676000948 1793117639 2214278267 2835255040 2074747662 1880162519 2012593578 Lysine 5196138053 5627774517 3989682535 3535732524 3407701338 5188594853 3983555189 4723594750 5622290125 4486809500 4827175969 5175068339 3759265088 3317370329 3013941301 2326939931 4137510937 3583590321 3875853667 2881155973 2110108336 1509078569 3867142874 1899638289 3432793490 3658302599 4577159323 5093257256 5275554855 4963801470 4037645732 3171251774 Glutamic acid 1129883003 5653472577 3683644824 5582137633 2339537532 5749018188 5930260437 6668014255 2297974072 5857665515 5794360108 7012946683 7943436968 4054498151 5677242783 3514896529 670228011 7725674949 7800067831 6157387149 8560293489 4003737825 7573729564 5310575418 1669233262 3651020525 7334758321 5430750399 6306171266 4349906351 6979080471 3237725348 N-Acetylserine 5679944209 6756575433 4757616657 5668392739 4739983497 6037805806 5860030329 6043329178 4734306434 4720265551 5382943882 4781260704 5470960069 7134725308 4443085078 3895182565 5995223365 5635345906 5962115771 416372417 4443383029 383348782 5003260807 3743184923 4053454445 5038876827 4910124727 4301745845 5644543546 3974571462 4834300234 4303939151 Methionine 7934947184 6919261793 6524413054 6412026732 592889726 7157834742 6747520199 642940585 950946552 6976634345 9889022461 8350761193 7105417652 7059772811 1471556983 572398323 5608581103 6372986442 7223586264 553614204 6004119305 365300861 1504985802 3695854668 579760958 5520429604 6995034976 836922345 8918040943 7422084969 6031582875 7206352395 Histidine 2830541354 2522039120 2047324963 1893108563 1762567743 2697254226 2415454604 2618501685 2736274902 3112926872 2210354861 2585244178 1545661807 2207367959 1948705113 1650919940 2295765895 1955077070 2313466990 1899005588 1676453678 1203702560 2828900053 1649334992 2053389336 2104725619 2367406826 2257859393 2611016662 2394301025 2635691475 2021741452 Orotic acid 2914523388 3368576567 8192271532 1222089022 7275488919 4017080266 2913919558 3006948439 2482556829 2639304805 3103843569 2456105236 797555232 1198542729 1593773744 575902466 4981937413 8356182368 1255132893 9277194533 6480433454 4723615703 2340477165 5357530346 7655350839 5954368599 2747376411 2706874774 2257487509 2405644049 3328774035 6318394389 Allantoin 6055328302 5513011699 494692370 5364609929 4627091508 5416820918 6011012975 5184292785 6719068501 5337404902 6618702271 6341669859 4075548397 5639248725 4221465606 4743633193 5327330272 4233640774 5628495617 4787017924 4478006576 3578512345 6888387818 401438588 4761261564 5353541722 6879385436 6013170717 6058996041 7751300594 5943849031 5012333307 Carnitine 24034087065 24022953324 16653979867 12736837148 17651195443 23181612773 19223373335 16259729965 25500795749 17413050471 20405497412 17113061647 13433058822 12624875946 12655822080 14562323278 22795099560 16884094415 16304343407 14291761376 16152384920 14686412990 19507551240 15266260027 18134056291 13692190768 21144295777 18044310822 20454728221 18451896343 19570779056 13333260483 3-Hydroxy-3-methylglutarate 3427204442 2770643783 2108499063 2355794031 1261407195 2195534362 2945345498 3130529338 2780324284 17622121 2066854358 2176725166 1602432915 1630826081 1058541992 161296252 3754220387 3041918778 2629497548 2817981644 323454944 2687956981 4459802264 1452329013 1474880513 2605247444 3444166945 3108717599 2659648132 3008431801 3103460194 1680577981 Methionine sulfoxide 1329013747 153817093 1230752795 1566133292 7727962379 1088792686 1984628899 1029001571 237574401 1943506299 2258443091 166041601 8869751658 1351621667 1964395335 1163764529 1415234073 1401558511 190478217 1412796162 8409403274 7626385642 1040254947 1229396622 9896080281 1021424529 1282288021 6990567235 1312560138 7773906393 1195952332 1029953515 7-Methylguanine 8860869643 9433579302 9558393011 7825388732 1006603513 8058381921 9576021904 9341431514 1875173034 2269182449 2191477557 1907262213 1386075966 1588421359 1101780857 1442598612 9981543387 7787229885 1139752953 7914549593 8724842304 586926645 1296371206 7528727246 1893466641 1926503945 2168810438 2878365748 2076897119 2737029671 2372987309 2066844045 Phenylalanine 6938655582 7443026502 7457639814 3890638894 5379716202 642863313 6237126634 730373524 6902629126 7154604358 7302146818 5784486605 3260241206 7336957926 5713834026 4574949315 6854421746 692325166 8130328777 577137999 4520555141 5188299171 4407006254 4132019485 5855233484 57309325 4774602423 508080067 510923243 4500809688 3704247385 4447982366 1-Methylxanthine 7253068083 7580258897 5176416191 6311059747 533221614 6168855965 3807532838 8385689983 1070061637 1686293948 1426497764 1174825552 9640901627 7979373339 7617166732 1697214395 635187238 5839302424 1142654203 5380966437 7595804781 3764385994 8582203422 5773221517 111269968 1242310184 1530355602 2335400694 1321011139 2405739266 2220627064 2151460461 Urate 5692452162 4966496113 4230202355 400633060 2228810858 6419507397 6359512515 7271222958 8060782021 5185261883 6030407441 6829963866 4659927357 3834606244 3176283524 3668379107 5741193335 3389460082 3824855046 3440869682 3636276265 3464179588 5524977975 303060366 4261271111 5173183093 610913209 6170241659 5861165195 6570557581 5699804426 3082056946 Vanillic acid 3416739705 2705203075 2670737327 1946362842 2184206523 2037554412 2139764006 2702154908 5771457866 2609641536 3997297875 3273004449 1477884546 2901324064 2467090649 2041159508 2129008134 2514624388 2618544423 1662893171 157200232 1093000272 232542249 1513020715 1596955298 1802624356 1757015821 2024725111 343052306 2200210846 1967299089 2727003215 Pyridoxamine 4056659278 3477958478 3010616548 3090761021 2336789427 2251982826 3210992471 2344555982 4351311832 3264128993 31392454 318554325 1478793618 2780730245 1293769463 2557391999 3319154796 3313716144 3812016061 2704571894 2546005368 2283767919 2094350483 1321373321 419346556 3891636396 2308404621 2917317253 2948908085 2003009861 1978284573 2767831864 1-Methylhistidine 1756562946 1974273341 2264562319 1814156226 162662926 1847342872 1695565499 1748313094 2761096024 2902927667 2399427959 2887927811 1626782007 2862968606 1896307445 145992666 2144807712 207463970 2757594803 153320152 1094220861 8520748998 2743201704 1677162319 2009358576 1702592367 198732198 2762733791 301038784 233448841 2093242137 2127439879 3-Methylhistidine 3778871351 4624061956 3745164115 2652306801 2531664182 3741627368 3249034586 4174872905 4572257295 2194028767 388154304 4400571589 3313490126 343685612 2282074169 2559012046 3805263548 393265339 4359778531 3920610384 2602504465 1598815924 439846414 328605431 4323594123 5110240367 4483943654 3362789101 5787480658 4001265529 3491967464 328068754 Arginine 4598961894 4006895645 2653070402 3367790373 2405643733 3799252910 3653124304 3798552896 4303198997 4139457386 4091990414 3923492946 1381406990 3159978840 3005957336 1931190998 3647458296 3220593582 3542737971 2193520786 2028993260 1476981094 2898519829 1667288335 3477235117 2498884115 3309929039 3535575596 4321928911 3831119190 3700091055 2374135725 N-Acetylaspartic acid 2789822935 358664046 3106013584 3410951597 2309177967 42049268 4211052455 38940130 3800796307 4993959153 289692189 374255024 2502276679 3276372963 2753038483 2143128526 3165456763 2919448806 2877079379 2020851831 2226433138 1982163015 2926524652 1803988194 2351533881 2521099434 2387118028 2816269221 3368224977 3831338846 2710970815 154798395 Citrulline 1716173380 1530286838 1547335449 1320162197 1190114051 1359211802 1564638235 1510189695 1428822154 1792440558 1611445838 1355535182 9460720515 1096196863 1036047739 7391670535 1433774396 1327147947 1656915393 1179510583 8237423501 5711856692 1200439244 542426997 9915655978 8733764028 1202641358 1025410922 1248346620 1558168496 7201693185 9911268859 Myo-Inositol 5886904925 6398104171 1176492838 5583944324 7103215724 6219356628 6109479782 5660036545 6479766419 4281655475 8013497868 2046482204 3803078109 4552552435 1951522531 3216919064 4953156832 6922909849 5272748815 5050132642 3444476835 4289252219 22186382 3329904422 2826991427 2878692264 1199597684 5824423886 2004379587 4665726611 6724899885 1519080934 3-(4-Hydroxyphenyl)lactate 6852111813 4526529654 5474481862 4612531171 5503079949 3842095222 4057421431 3807900335 2372354218 3309355706 3362110557 3338581799 3053295287 2625891045 3395318297 2917122129 4201556333 4443093091 3981139279 4401196891 3695964904 3182243793 7569518269 3967706766 3435590414 4272829881 3742571739 4359644071 2382104788 4475841329 3962384293 2349192506 Pyridoxic acid 8427957378 1012315214 7863665553 1135558635 5432920517 1387539148 8306908287 8751708856 6749828486 9435551329 5939234636 9504902998 6507742654 7296528007 2703233481 7218130687 9332322531 6692545333 102287841 6199187049 8197275644 5842556157 4292639914 3334825071 5860785161 7149281919 1073297251 7757660054 6789709895 1050852166 8372215659 6022515908 Ala-Pro(Alanyl-Proline) 3397104172 2489993536 3413601795 2402318497 286105524 3191361883 2958459936 3402679675 6825422306 277342523 6017824823 7953371958 2252344419 5291205297 3938111224 651088419 3788928747 5198350013 4013105207 4824065423 2841816519 2112884202 2448100548 2588727804 3094359501 5995509645 3356446208 5209949186 1013340724 4230339116 2442593189 2858045967 N8-Acetylspermidine 158204084 1798011701 1698816273 1652532166 1957341441 1739956675 1598731153 1687521163 2346594937 2430729067 185448553 1768911656 1107775243 1330779891 1737980943 143876623 1612010022 1852888825 2111270591 1291705563 1290015096 8597918868 1862683891 1404285185 1851823148 1686910266 2069858685 1704026682 1774358266 2067739893 142719923 1612356741 N1-Acetylspermidine 2183619539 1260351774 1267183835 129225873 217787959 9264936456 129983965 1118162841 2176809742 1317429204 1659142717 116485524 3654542297 1481042935 2576274499 7912727589 3956890084 2990648594 7098865135 5945144183 2023736021 3032011899 1371403423 9081697643 261107446 1501626393 6688088638 2108714541 774121396 2575923545 2716487669 1736043078 N-epsilon-Acetyllysine 2150364587 2354689939 1958787309 218469998 168706711 1919042539 1863319723 1851689706 3277457097 2155450105 2813984818 2340400606 169558931 3038417996 3355103582 2067662276 1991370136 1889956269 2421763703 1749595711 1227000554 9539334037 1847801781 1672051376 1630831705 1735284627 20035518 212819547 2303952444 1947931877 2009472548 2222877181 Trimethyllysine 8395864905 9380634506 8434719086 6353013833 6815233484 7716142092 7925621086 7520614254 1158866935 1020232013 1063353528 1028508153 8261516421 9153633206 7129972979 5452307566 9122964067 8123605799 9339350976 7457393628 5485044862 3742656172 8827563761 6735888965 6611846089 8751966241 1096852082 1039117128 1044526767 9480411626 9226168632 835931781 Kynurenic acid 1639951304 1769257491 1765352973 1870203722 189285019 2842525504 1821521803 1477682499 4134694792 9228875264 3666358498 3505512595 328073917 3618641801 1763775736 3679222504 2068076813 1466182269 1657501326 1437197104 1643751222 1305838045 2660595654 1801890513 2547239535 2599700517 3709999048 368767165 5066558687 5046896861 3242049056 3394772308 N-Acetylglutamic acid 3531382353 1812310141 2457760965 2323380663 1956644329 2240619794 2460873238 3080846075 4990348919 2447574607 3251100689 412895507 1356833553 2359403235 2991878829 2635524814 2735676079 2464293208 3196089868 2160081578 1636777705 1117661916 2355856522 1657865467 1337960093 2510491836 1512552708 22015146 2907264751 4451944676 2034878374 1076307434 Homocitrulline 9603431728 8531583012 8736342657 6938972205 5494683103 8380709597 7944250406 5661472449 1468581872 8391296476 1190752347 1081884438 6169875169 9085386728 4782132237 6060977319 1226755628 1043375456 1076316469 7594816263 5378451234 3834795701 5777905091 7473556208 7222427836 7646368771 8644727969 8574895135 1082325525 9592071318 9390976424 8534624963 L-TYROSINE(13C9_15N) 1298536079 1301574683 1811409771 1553262763 1766176064 1080978465 1003476891 9592117809 9114290291 1066321304 1274030825 9071146807 2115390902 1678696293 203077304 1369717707 1004808535 1896877091 1940680075 1914862517 1692754482 137986231 101728717 1816237542 1984049589 179165019 1099274394 1168670247 9745136343 9075533188 1120783215 2010916645 Ferulate 3310991461 2857540564 2370393364 2290097085 2373801083 1882474138 2729905742 3191052512 3233721501 1687186707 2638414424 2493263865 916048646 2182569121 129249402 2187635665 2038060728 2059486248 3150854264 1635960607 1601593726 1288222903 2113801853 1681548024 1192632076 1894701322 995573143 1552331838 238518164 1897608315 1682977146 1761414902 Hydroxyhippuric acid 3498666596 2354951265 4941680784 4630577322 2370065549 2141869213 5630186219 1625759398 1675860194 4249976168 110449899 1077400673 570766993 131211935 2025895722 1031378956 4156038281 3159256109 2504279025 2424112649 3639260065 3225795865 3479802929 1869526962 9123963363 1099620702 4773008526 1377920891 1655143903 2636722452 8730102038 6708306818 Dimethylarginine 2817668203 2655345556 2551654929 2453958822 1657676147 2353254411 1899371183 2251122831 2760074081 3088266804 2489637786 2751104996 1398679239 2668369442 2140563857 170562778 2466183791 2343260354 1176675058 2026584934 2003117438 1317573721 1911276893 1599873485 2207814887 200008236 2377018957 2315389361 1820884262 2308310982 2335835374 2206784547 Acetyl-L-carnitine 2087307621 1802691888 3373889619 1742382184 2644351136 2932682554 1589157392 2455841817 2370380521 1952424484 1377883975 1837148873 1340688514 1896124288 9395342497 3014360419 2887383567 5885337696 3196459879 1710924032 3165316466 2019175309 2109510626 1483954562 4075435950 3269597549 1527852419 2680340911 3323402035 2019679734 1488965305 3551818230 Indoxyl sulfate 1522109172 1515097457 7297329863 1173365187 7286022656 9565934211 6062499703 1143956638 9929656674 5158551768 1286105237 1010515555 1096417981 1337521013 2184991097 1114203171 5649252907 6999754943 1169308319 9840371568 6764480023 6730998728 1440473953 1228124990 304132213 1343437317 1245650791 1365401282 1537985943 1435358430 1303544998 1184046156 Propionylcarnitine 1860503289 1756400714 2689227885 2757570579 1582769519 3101217140 1985994367 2459060971 3790728057 4623331318 5465683102 4943055037 4104753885 6147423641 3860835249 4807108107 3884764669 3183266733 3010756777 2959565691 2069582786 2301623977 3232452090 5605923703 3342816950 4379388315 3769996173 4800016006 7446496361 4951741169 5413296012 4467780153 Pantothenic acid 1505340213 1317856023 1785640712 1100866803 9691266478 1446776311 1133259329 2022314255 155361524 1024881311 1202938245 1353582638 1058351301 1385408365 9974466855 1402196125 1387753092 122756159 1167948486 1081503758 8489114341 9371823178 120960833 1170976976 1623305007 1800367144 8811781561 1211634262 2107102682 1156107213 8908253982 9297306859 Cystathionine 4468479574 4574520793 1933718409 2679739745 1631183122 3364255686 4185425825 4058103782 2121440811 3872114934 6929757456 5093091777 3447499527 3341287682 1553272764 2385758298 1536542286 2451255245 2514492005 2619261908 1585595714 1025096642 2021605591 1969353296 1595982165 3604238761 4078091558 2698162571 3961158401 1966898286 335385127 2253589626 Norketamine 4567009633 2139999557 4437304289 3831022595 10518509055 1741774247 3880975232 5452067368 1458982787 7132594301 1844532028 1740639169 1060360816 2189469313 2152891028 1857716467 2151900250 2676764782 3427167075 4188176351 5877120864 6938028782 3128388629 1454305273 1417582738 1562757806 1342419138 8369006052 1532047092 1084871131 8625917101 1576326872 Carnosine 1000155501 7917541211 6906058945 6023733077 5141158019 1217703365 9280721642 1330601163 126276094 642078767 1365130398 1198516482 6643187255 7077886868 8120218579 5629048758 1036590091 1158404704 1433580655 8085858018 4933947963 3356588844 2002072938 156597127 6986200035 6291770532 7050062535 767229584 1903781652 9043549931 6476202498 4740434892 Prolylleucine 212269573 2228601985 1448914751 1782306108 1247448087 1430961548 2033990582 200264941 1901073483 1233670186 1768346271 213413746 1432227617 1027622543 1030222912 143401601 2005687103 1732925074 2764066474 2076497091 2226579919 2420593707 182815452 529625809 9535907324 1130379557 2860017153 215844076 13894418 1727434688 1552418677 8316908612 Butanoylcarnitine 1389318690 1385429222 1287934991 9312247409 7326474314 8849111407 6677978429 9411008505 2002222558 1731926298 1314363066 1422944796 6811500633 1052081994 1541201555 1142671085 1570422133 9451180686 2108959743 1116616840 831750061 8456931491 1021667591 1115226804 1135986286 1300456943 1141779835 1383596885 1596012416 1221082597 1319477951 1216838152 Cystine 2348469906 2030892517 331914329 9855597354 4025622376 1480891632 1460461676 120020634 2395523867 1514201741 2020115306 2176731395 6019232564 9196606336 9746988046 3183308334 1215756458 3609045709 1071754457 4322548878 3358566038 2568068751 8070737424 3236482931 492970553 3053047726 1160305425 8128698296 1598242418 4628987772 1100265454 376624087 Anserine 2892166863 3709844566 2059829895 1178579739 1902771591 3464775071 2355372145 3032525272 2966211492 1213748218 2872347823 1962760316 8490310063 1304299822 1498824517 109898605 2804085037 2949916156 4338112758 2958986105 1444064707 9887828865 4588086325 4022405678 1738914728 1477389266 1419416594 1040645821 3631102446 2004142164 1208926352 7421000885 Cytidine 3611929763 3220437145 2818658521 2419446364 2348691009 2609756169 2917215541 2874618958 3960970133 2678236942 295171200 2062749949 226366890 2362409171 3407203313 2331017803 2361195337 2338368956 4051530615 2296040106 2841075607 2258462359 2590301839 2332892119 2415075564 2246701911 3362376335 3534704028 252424412 3209245583 2694060796 2691988237 Uridine 1022733401 1050608038 1202422422 1091057268 6898935065 9990614726 1523612271 1598543122 2154737351 9799977777 1295637932 1594950909 1058456778 1768542007 959528498 1649707718 1375892508 1071061125 1385292417 1233484861 1261635703 1075258009 132761163 1610418345 1159223509 1304100405 1582400771 1744058987 1829273598 1716301643 1560411317 1060305437 Pseudouridine 4636732069 4961162934 3509304208 4881273968 3393779978 4731904677 5730354953 4039128945 439083401 5111107776 4847626213 5862539505 3542080944 5685669293 419099679 3081167155 4748360451 3352622701 3656251309 2902953348 3404275443 3253727436 5025838107 3232429232 3848842046 2592444183 5889775074 5850164372 5269138301 5717619033 4809715936 4013601778 Ascorbic Acid-2-sulfate 4389316715 4940009918 4251789586 305589229 2303927937 5725393449 4166697665 5288082619 6481216394 2998220201 4633341371 433277417 2270151021 3743643863 3708432324 274528046 5141609241 3158257723 3725800279 3199526236 3253997917 2629321959 3069296095 2090773328 3324035325 383245615 4097560237 3583586823 3767001527 4433313548 3115619057 2642517721 Methylcytidine 1365847704 1329932863 1241083475 1020644566 1206675383 1262477496 1225284277 1478600082 1263521449 1305601302 1478154241 1274778528 101111776 1265361057 1414931521 1016114788 1408780613 125134168 1136068414 1306302644 1079647336 8018761147 1452879486 1194349866 1262246595 1059569145 1184222391 1440076806 1777128888 1403879955 1448029859 1434878857 Glycerophosphocholine 4711187070 5453401276 3992798610 1407371857 3887218785 4564635694 2835529290 3203035960 3006889086 3302514200 3319913671 3223713319 2136344106 2095160349 2852576696 2058364339 4002338863 4668984430 4329420697 4720117134 4153460465 2708366526 2713775301 3323157217 2497589901 3034356559 3829092315 2912780995 2684997875 2611254578 3556683880 3240283965 Hexanoylcarnitine 2550720721 2364642375 3409726729 2357410213 2004760965 2886520989 1609196032 1579414625 4278928441 3039813718 1755219332 3335579735 2728341254 2869888576 2933503477 2358695074 4038017926 2082752781 2898724873 2210955209 2223255236 2054890992 3495288987 2192965952 3352032566 3319682206 3349812247 55283247 438634113 2788186948 2125650469 3670904686 Glutamylleucine 1786759015 928075874 8407860374 8769196372 7275076915 8960615472 7159608513 1098912942 1257085344 1089287143 1641556914 1355068968 7063403435 1143396723 1398484723 103899020 8417159395 9387330828 9409200334 737972601 5659701667 3107253612 225587866 2450810331 1085101667 82933831 6109109556 857118899 8938428752 1215327097 8650457133 6812064643 Adenosine 2091872269 9457638011 3024798515 7514710597 2467952583 132891367 3391939828 2034868539 2898088337 2989658067 1434522648 2249678805 3272650269 6112242045 129925382 1179228603 2328858223 1305358828 2350369474 1410549826 4772899374 333449308 628984359 1160178701 2157170336 1292274373 4704688884 1899125129 2445629638 1522085476 1052967621 1258678535 Hydroxyhexadecanoic acid 4228837098 6528987937 6011095706 3962592386 4943734805 7189462372 6039193117 9173366683 2168831397 3514767847 1859729631 3468614578 2525915591 3392996547 3419429873 3088104929 7041008281 4866371034 421439578 5010232162 4497605937 4893960802 4726344 438296805 3009494497 2463221776 4565543428 4070340464 4147827628 3555837296 4703515965 3903492561 Glutamyl-glutamine 1817201746 1104966154 538718933 8583117488 5914368833 1068230307 8976730423 1188923711 8564706645 1408436421 1135333349 1475522492 4170798742 7484052345 7289821718 7284126116 4849409263 5422628998 497329813 3090320911 2620094107 1633593897 1015463172 7367107334 7223673439 4613185869 4703889687 7593816465 8729709287 7187339614 611736403 5159280332 Xanthosine 7225362779 9419622768 532486368 6263918228 2832576843 7619750169 6584772541 623496772 6532307056 557339169 3646297622 5267715201 1145755939 282982277 3753654428 2575312103 1085739338 7049843927 6614659683 5852730169 8729572971 7667249132 6047615113 2385740785 2976415372 3497232862 1095954519 1290730568 463715705 1358988555 9618495314 4493509213 N-Acetylcytidine 4306069847 6998388647 5174668082 5564462158 3994551914 5967583915 6858674971 4652303778 4594828836 3930755763 3995671563 4129098087 6510620104 8098472642 5031201775 4448612506 4096448552 5441932598 5858408733 4059213315 4543506891 3748510712 7295038313 5939755136 3762729358 3856084753 6784058631 6363182195 5503902627 8311273621 1248911058 5531923347 5'-Methylthioadenosine 6581482788 8016790776 6053110347 4737387591 3354551908 7850851229 4132538038 4657567809 1173287235 1375988617 1185450947 9565713335 1478559686 6316594366 3459779805 5259251773 3813594182 4046328055 4630517854 2258814317 345039174 3600929704 8814914591 5642154482 4789433739 790344573 1267914968 114840615 132707375 9720552229 1015207913 8790127535 Sphingosine (d18:1) 5966160104 4351304112 399238206 5782188109 4964713389 6472983926 531913556 7298848437 7340354854 7125157205 7293949376 91588499 5069825578 5275220471 3714932626 8344742632 6304254386 5232339245 7053248943 6058371422 1230207831 1086614398 5933682482 2977425147 2249184938 4253505131 6614042303 105454325 924735395 1201497865 1320881578 6438287206 Decanoylcarnitine 1585926358 1298517113 1918196221 1298855403 8882301912 1540244639 7581071941 1143347462 1623611503 1126895653 8312296023 1338184619 947989594 128657047 1120808938 1145928699 1271252768 1125698311 1428635132 163021005 1517304865 1052577917 1146080072 1111960437 151992816 1643077044 1966211209 2517335035 1875454487 1126554093 1155631641 1253091355 Lauroylcarnitine 341282922 3114185206 3899275393 3168497759 2078075379 3459976517 1768841628 3666732041 2582172007 3058796922 2348957938 3295905557 1740508826 2838284307 3529488169 3200525304 320582907 314789519 3571046052 3893816626 4799455333 359752216 3406842699 303661849 2703952577 3407203409 4884310713 5205008653 4258552417 3337353405 400427928 2945026158 PLK 5218806072 5283443968 7605341993 5343495255 314113215 5056990872 4107411062 4298167239 5399603911 6273844058 677421593 6578806876 6374039761 4528641006 2756556347 4582023522 7204945667 6410730628 8464484848 5560041072 5166633282 393264137 6407159304 3962295058 6314874158 6741818328 7489382836 8647169589 5923590729 6706804143 5886770965 6043755666 Riboflavin 270864122 1761583538 1858014591 1750138864 1571843644 2169288714 2035260769 2390998235 3110445864 231225658 3603800683 3678839388 2464164878 351724037 255864914 2655684275 2727550758 1957254166 2642979194 2198124338 2250862023 1802731596 4266874448 2149288079 1828184233 2591355568 3137671838 4399452081 495719523 3956802473 288879906 2079665309 Palmitoylcarnitine 1618898999 1569650605 1194673602 1290261384 107738840 1671231233 1488281144 1599387443 168567238 1249786669 117726424 1595650291 1191234825 1571159602 1564935495 1841272315 219353970 1311495063 1160674035 196695698 175149548 1605079932 1682867237 1457317221 1875558073 1626657688 3278978498 2936309675 207647533 2414128862 2259873706 1352960503 Tauro(cheno)deoxycholic Acid 9957464913 1140548302 1293410735 8500089607 1831405815 1288419668 8448213546 1541247585 119485523 8194528126 1397524431 112082937 1192994306 1676207758 1090254904 1279749412 9647022483 8076647983 104237284 1619776282 1144177771 1083204349 2566676259 9433751078 207810324 1403969598 1649145852 1059630972 3062517502 175728128 1206879302 1711310486 Protoporphyrin 3346366141 335297494 1889732647 1145877825 1902036708 2675646338 1527754678 1323709749 1142048828 4078096164 1142341448 1475392112 4888960412 5440262478 1538169766 1239756889 1529970021 13724699 2649132401 2082117648 2888642543 1535405667 1164168018 113736844 1059417461 2393488462 2150347841 3776761759 8589535548 2782595667 2998967501 1344939572 Sphingomyelin (d34:1) 9938738335 1021793367 9898948736 8550042059 1006401609 9050566335 624174677 1098033870 6873034419 1057111643 1011183740 9407015888 6838489386 7748165488 9511166661 9373430467 9202144854 1040932349 8485362014 1091651096 9873891869 9140850752 1021708005 8506300932 6610430141 8605102798 8154636133 7199748971 1133793420 8969778903 1011614405 8939348264 Sphingomyelin (d36:1) 5290010869 5003133511 4745657477 4059466388 4182722701 3647793543 2409748325 4149032684 3482482248 3280672481 4902838331 3996500897 3481320336 3093387568 3603861531 2732071093 4134085878 3520249609 3951357984 2792994037 3956264464 3471198405 3751413586 2246360542 3863784965 3026537246 3404670464 2325496686 4531690761 3342769703 4447358739 3482011947 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Urea Glycine Pyruvate Putrescine Lactate Amino(iso)butyric acid/Dimethylglycine Choline Serine Cytosine Histamine Uracil Creatinine Proline N-Acetylglycine Guanidinoacetate Indole;1-Benzazole Valine Betaine Succinate 3-Methylhistamine N-Methylhistamine Leucine Ureidopropionic acid Asparagine Ornithine Aspartate Trigonelline Urocanate Stachydrine Deoxycarnitine Glutamine Lysine Glutamic acid N-Acetylserine Methionine Histidine Orotic acid Allantoin Carnitine 3-Hydroxy-3-methylglutarate Methionine sulfoxide 7-Methylguanine Phenylalanine 1-Methylxanthine Urate Vanillic acid Pyridoxamine 1-Methylhistidine 3-Methylhistidine Arginine N-Acetylaspartic acid Citrulline Myo-Inositol 3-(4-Hydroxyphenyl)lactate Pyridoxic acid Ala-Pro(Alanyl-Proline) N8-Acetylspermidine N1-Acetylspermidine N-epsilon-Acetyllysine Trimethyllysine Kynurenic acid N-Acetylglutamic acid Homocitrulline L-TYROSINE(13C9_15N) Ferulate Hydroxyhippuric acid Dimethylarginine Acetyl-L-carnitine Indoxyl sulfate Propionylcarnitine Pantothenic acid Cystathionine Norketamine Carnosine Prolylleucine Butanoylcarnitine Cystine Anserine Cytidine Uridine Pseudouridine Ascorbic Acid-2-sulfate Methylcytidine Glycerophosphocholine Hexanoylcarnitine Glutamylleucine Adenosine Hydroxyhexadecanoic acid Glutamyl-glutamine Xanthosine N-Acetylcytidine 5'-Methylthioadenosine Sphingosine (d18:1) Decanoylcarnitine Lauroylcarnitine PLK Riboflavin Palmitoylcarnitine Tauro(cheno)deoxycholic Acid Protoporphyrin Sphingomyelin (d34:1) Sphingomyelin (d36:1) METABOLITES_END #END