#METABOLOMICS WORKBENCH Karin_20210630_024933_mwtab.txt DATATRACK_ID:2727 STUDY_ID:ST001884 ANALYSIS_ID:AN003048 PROJECT_ID:000000 VERSION 1 CREATED_ON July 24, 2021, 2:58 pm #PROJECT PR:PROJECT_TITLE Ndufs4 KO mouse urine metabolomics PR:PROJECT_TYPE Multi-platform metabolomics analysis of Ndufs4 KO mouse urine PR:PROJECT_SUMMARY Multi-platform metabolomics analysis of urine from the Ndufs4 knockout PR:PROJECT_SUMMARY (Ndufs4-/-) mouse model of human Leigh syndrome PR:INSTITUTE North-West University PR:LAST_NAME Louw PR:FIRST_NAME Roan PR:ADDRESS Hofman Street PR:EMAIL Roan.Louw@nwu.ac.za PR:PHONE +27 18 299 4074 #STUDY ST:STUDY_TITLE Metabolomics of Ndufs4 KO urine (part - II) ST:STUDY_SUMMARY Targeted LC-MS/MS analysis of amino acids and acylcarnitines in Ndufs4 KO and WT ST:STUDY_SUMMARY mouse urine ST:INSTITUTE North-West University ST:LAST_NAME Louw ST:FIRST_NAME Roan ST:ADDRESS Hofman Street ST:EMAIL Roan.Louw@nwu.ac.za ST:PHONE +27 18 299 4074 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN Ndufs4, https://www.jax.org/strai n/02705 8 SU:AGE_OR_AGE_RANGE 45-50 days SU:GENDER Male SU:ANIMAL_LIGHT_CYCLE 12:12 h SU:ANIMAL_FEED Rodent Breeder, Cat. #RM1845, LabChef, Nutritionhub SU:ANIMAL_WATER ad libitum SU:ANIMAL_ANIMAL_SUPPLIER Jackson Laboratory (ME, USA) #FACTORS #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 - 49_2a Genotype:WT RAW_FILE_NAME=49.2a.WT.d SUBJECT_SAMPLE_FACTORS - 82_2g Genotype:WT RAW_FILE_NAME=82.2g.WT.d SUBJECT_SAMPLE_FACTORS - 91_2i Genotype:WT RAW_FILE_NAME=91.2i.WT.d SUBJECT_SAMPLE_FACTORS - 9_3d Genotype:WT RAW_FILE_NAME=9.3d.WT.d SUBJECT_SAMPLE_FACTORS - 57_3l Genotype:WT RAW_FILE_NAME=57.3l.WT.d SUBJECT_SAMPLE_FACTORS - 88_3q Genotype:WT RAW_FILE_NAME=88.3q.WT.d SUBJECT_SAMPLE_FACTORS - 9_4j Genotype:WT RAW_FILE_NAME=9.4j.WT.d SUBJECT_SAMPLE_FACTORS - 27_4n Genotype:WT RAW_FILE_NAME=27.4n.WT.d SUBJECT_SAMPLE_FACTORS - 37_4p Genotype:WT RAW_FILE_NAME=37.4p.WT.d SUBJECT_SAMPLE_FACTORS - 12_1f Genotype:WT RAW_FILE_NAME=12.1f.WT.d SUBJECT_SAMPLE_FACTORS - 8_1v Genotype:WT RAW_FILE_NAME=8.1v.WT.d SUBJECT_SAMPLE_FACTORS - 54_2c Genotype:WT RAW_FILE_NAME=54.2c.WT.d SUBJECT_SAMPLE_FACTORS - 26_3g Genotype:WT RAW_FILE_NAME=26.3g.WT.d SUBJECT_SAMPLE_FACTORS - 42_3k Genotype:WT RAW_FILE_NAME=42.3k.WT.d SUBJECT_SAMPLE_FACTORS - 68_3n Genotype:WT RAW_FILE_NAME=68.3n.WT.d SUBJECT_SAMPLE_FACTORS - 83_3p Genotype:WT RAW_FILE_NAME=83.3p.WT.d SUBJECT_SAMPLE_FACTORS - 62_4b Genotype:WT RAW_FILE_NAME=62.4b.WT.d SUBJECT_SAMPLE_FACTORS - 97_4h Genotype:WT RAW_FILE_NAME=97.4h.WT.d SUBJECT_SAMPLE_FACTORS - 98_4h Genotype:WT RAW_FILE_NAME=98.4h.WT.d SUBJECT_SAMPLE_FACTORS - 16_4m Genotype:WT RAW_FILE_NAME=16.4m.WT.d SUBJECT_SAMPLE_FACTORS - 2_1u Genotype:WT RAW_FILE_NAME=2.1u.WT.d SUBJECT_SAMPLE_FACTORS - 53_2c Genotype:WT RAW_FILE_NAME=53.2c.WT.d SUBJECT_SAMPLE_FACTORS - 61_2e Genotype:WT RAW_FILE_NAME=61.2e.WT.d SUBJECT_SAMPLE_FACTORS - 62_2t Genotype:WT RAW_FILE_NAME=62.2t.WT.d SUBJECT_SAMPLE_FACTORS - 65_2u Genotype:WT RAW_FILE_NAME=65.2u.WT.d SUBJECT_SAMPLE_FACTORS - 11_3d Genotype:WT RAW_FILE_NAME=11.3d.WT.d SUBJECT_SAMPLE_FACTORS - 65_3n Genotype:WT RAW_FILE_NAME=65.3n.WT.d SUBJECT_SAMPLE_FACTORS - 81_3p Genotype:WT RAW_FILE_NAME=81.3p.WT.d SUBJECT_SAMPLE_FACTORS - 87_3q Genotype:WT RAW_FILE_NAME=87.3q.WT.d SUBJECT_SAMPLE_FACTORS - 63_4b Genotype:WT RAW_FILE_NAME=63.4b.WT.d SUBJECT_SAMPLE_FACTORS - 29_4n Genotype:WT RAW_FILE_NAME=29.4n.WT.d SUBJECT_SAMPLE_FACTORS - 68_1o Genotype:KO RAW_FILE_NAME=68.1o.KO.d SUBJECT_SAMPLE_FACTORS - 60_2e Genotype:KO RAW_FILE_NAME=60.2e.KO.d SUBJECT_SAMPLE_FACTORS - 67_2f Genotype:KO RAW_FILE_NAME=67.2f.KO.d SUBJECT_SAMPLE_FACTORS - 18_2l Genotype:KO RAW_FILE_NAME=18.2l.KO.d SUBJECT_SAMPLE_FACTORS - 44_3k Genotype:KO RAW_FILE_NAME=44.3k.KO.d SUBJECT_SAMPLE_FACTORS - 2_3s Genotype:KO RAW_FILE_NAME=2.3s.KO.d SUBJECT_SAMPLE_FACTORS - 74_4d Genotype:KO RAW_FILE_NAME=74.4d.KO.d SUBJECT_SAMPLE_FACTORS - 10_1v Genotype:KO RAW_FILE_NAME=10.1v.KO.d SUBJECT_SAMPLE_FACTORS - 69_2f Genotype:KO RAW_FILE_NAME=69.2f.KO.d SUBJECT_SAMPLE_FACTORS - 96_2i Genotype:KO RAW_FILE_NAME=96.2i.KO.d SUBJECT_SAMPLE_FACTORS - 37_3j Genotype:KO RAW_FILE_NAME=37.3j.KO.d SUBJECT_SAMPLE_FACTORS - 33_2o Genotype:KO RAW_FILE_NAME=33.2o.KO.d SUBJECT_SAMPLE_FACTORS - 45_3k Genotype:KO RAW_FILE_NAME=45.3k.KO.d SUBJECT_SAMPLE_FACTORS - 86_3q Genotype:KO RAW_FILE_NAME=86.3q.KO.d SUBJECT_SAMPLE_FACTORS - 8_4j Genotype:KO RAW_FILE_NAME=8.4j.KO.d SUBJECT_SAMPLE_FACTORS - 20_4m Genotype:KO RAW_FILE_NAME=20.4m.KO.d SUBJECT_SAMPLE_FACTORS - 89_1r Genotype:KO RAW_FILE_NAME=89.1r.KO.d SUBJECT_SAMPLE_FACTORS - 56_2d Genotype:KO RAW_FILE_NAME=56.2d.KO.d SUBJECT_SAMPLE_FACTORS - 42_4q Genotype:KO RAW_FILE_NAME=42.4q.KO.d SUBJECT_SAMPLE_FACTORS - 28_3g Genotype:KO RAW_FILE_NAME=28.3g.KO.d SUBJECT_SAMPLE_FACTORS - 54_4a Genotype:KO RAW_FILE_NAME=54.4a.KO.d SUBJECT_SAMPLE_FACTORS - 72_4d Genotype:KO RAW_FILE_NAME=72.4d.KO.d SUBJECT_SAMPLE_FACTORS - 2_4i Genotype:KO RAW_FILE_NAME=2.4i.KO.d SUBJECT_SAMPLE_FACTORS - 34_4o Genotype:KO RAW_FILE_NAME=34.4o.KO.d SUBJECT_SAMPLE_FACTORS - 50_4s Genotype:KO RAW_FILE_NAME=50.4s.KO.d #COLLECTION CO:COLLECTION_SUMMARY Urine was collected from individual mice in metabolic cages after overnight (12 CO:COLLECTION_SUMMARY hours) fasting with ad libitum access to water. Since Ndufs4 KO mice yielded CO:COLLECTION_SUMMARY limited urine volumes, urine droplets that failed to reach the collection tube CO:COLLECTION_SUMMARY were also collected. Hence, the separating cone, collection funnel and urine CO:COLLECTION_SUMMARY collection tubes were all treated with sodium azide (NaN3; 0.1% w/v; WT: 100 μL CO:COLLECTION_SUMMARY and KO: 50 μL) to prevent bacterial growth. Samples were snap-frozen in liquid CO:COLLECTION_SUMMARY nitrogen upon collection and stored at −80 °C until used. CO:SAMPLE_TYPE Urine CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY The animals did not receive any treatment #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Pre-determined volumes of urine, containing 0.0625 μmole creatinine, were SP:SAMPLEPREP_SUMMARY supplemented with internal standards (included stable isotopes) and SP:SAMPLEPREP_SUMMARY deproteinized using methanol. Samples were then dried under nitrogen and SP:SAMPLEPREP_SUMMARY butylated prior to analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 1200 CH:COLUMN_NAME Agilent C18 Zorbax SB-AQ (150 x 2.1mm, 3.5um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6410 QQQ MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS The Agilent© MassHunter Workstation (v B02.01) and MassHunter Optimiser (v MS:MS_COMMENTS B02.01) software were used for data acquisition in the multiple reaction MS:MS_COMMENTS monitoring (MRM) configuration setting with parameters set for target amino MS:MS_COMMENTS acids, -derivatives, acylcarnitines, and isotopes. Data extraction was done MS:MS_COMMENTS using the Agilent© MassHunter Workstation software (v B06.00; Qualitative MS:MS_COMMENTS Analysis and Quantitative Analysis) #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS mg/g creatinine MS_METABOLITE_DATA_START Samples 49_2a 82_2g 91_2i 9_3d 57_3l 88_3q 9_4j 27_4n 37_4p 12_1f 8_1v 54_2c 26_3g 42_3k 68_3n 83_3p 62_4b 97_4h 98_4h 16_4m 2_1u 53_2c 61_2e 62_2t 65_2u 11_3d 65_3n 81_3p 87_3q 63_4b 29_4n 68_1o 60_2e 67_2f 18_2l 44_3k 2_3s 74_4d 10_1v 69_2f 96_2i 37_3j 33_2o 45_3k 86_3q 8_4j 20_4m 89_1r 56_2d 42_4q 28_3g 54_4a 72_4d 2_4i 34_4o 50_4s Factors Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:KO Genotype:KO Genotype:KO Genotype:KO Genotype:KO Genotype:KO Genotype:KO Genotype:KO Genotype:KO Genotype:KO Genotype:KO Genotype:KO Genotype:KO Genotype:KO Genotype:KO Genotype:KO Genotype:KO Genotype:KO Genotype:KO Genotype:KO Genotype:KO Genotype:KO Genotype:KO Genotype:KO Genotype:KO Arginine 6.08996847184273 6.07927843396191 5.70279815265685 5.60261491784434 6.13768392016527 6.2619691007958 5.39947349954086 5.44678110130955 5.51223851924791 5.65562436064831 7.48596054560075 6.43835910146783 5.67911077318214 5.69088562566013 6.26466207139109 6.03881209085415 6.94621689482571 5.85987249356134 5.46070620733862 5.70909502246792 7.12244331092433 5.95057727994026 6.06668999791975 6.29828406455569 5.92194976233199 5.91442361109382 6.34710832560119 5.97318052372165 6.1271378955272 6.30564855508665 5.60259141577682 5.00093387456125 5.43350688607987 5.26017083367273 5.46678409236386 5.18061634590451 5.26220445559327 5.1660970023999 5.32641335205524 5.03298566020542 5.29020250912995 4.344463312534 5.8760343654422 5.37377066268128 4.62715555795216 6.97358550980383 4.55673668718612 5.41811494848004 5.11672637117013 4.91694792307518 5.14979240968426 4.90011636288107 5.69020042050491 5.96694035488848 4.40328681542657 6.13573894344743 1-Methylhistidine 9.07144014062112 8.79713114071404 9.09096408045745 8.68296768951509 9.83273844595255 9.10355731323721 8.69752713277721 8.71121736654971 8.97615142299524 8.767439804869 8.36211675839473 9.27314237911295 9.04993962591908 8.20455071181908 8.94007953643148 9.12700549101524 7.93799617016853 8.15181848735191 8.64906975384326 8.49418670859419 9.37297045188569 9.7127956520325 9.00267724429978 9.48048711534269 8.50303136045483 8.86302862629549 9.7694696070734 8.93612434275125 9.2665446508111 7.9963249225642 9.12144960327453 9.25824640582554 9.40757559605891 8.06787557152099 8.75620295563064 8.4255417104872 8.24489317008231 7.4101898405259 8.54607876111085 8.4029775999885 8.39065793070448 6.52899927919393 8.37088244994699 7.54244494831799 7.9980634687493 8.88351183839594 7.9917529980008 8.27969962677357 8.22705789782436 8.67537437440129 6.87151423025201 8.05618738581507 7.66957230559882 8.3865344291162 8.22088943675465 8.1710295388185 5-Hydroxylysine 2.29236218538283 2.18527861882676 2.10243162171311 2.47537228939582 2.67496692007976 1.80569177084964 1.75229874446825 2.0173312594896 2.25320457425998 1.70916078699019 2.60003846935279 2.34710594427094 2.3005467409892 2.6390193031214 3.07370808482796 2.60908929282243 1.47517925878123 1.85899547017686 2.30575376559648 2.06303440952949 1.57132511365892 2.79963395255051 2.17040669674424 2.6325618430081 1.84452186433747 2.92132374494884 2.60551800608108 2.47026573923787 1.9513177637501 2.07412964189194 2.07053707437078 1.75009341869171 2.70821270086563 1.66536595093754 1.49288433432677 1.7087838198684 0.742780159012449 1.69108909084149 1.80261872587874 -7.09449178275216 0.869494107630198 0.829935929473518 1.43209637751143 2.50011165361665 0.46444799977735 1.5078244775443 1.45656138467898 1.27130712910942 1.11449302154428 2.22787335711734 1.63656057342172 -7.09449178275216 0.75872609718491 -7.09449178275216 0.964675265018163 1.08227214854355 Asparagine 4.36539129474797 4.05416292601257 4.07772239528437 4.78792699931028 4.65634006706876 5.13229107909247 4.0794285424133 4.09381451834525 4.66512652315792 4.16694539308446 4.35215053560172 5.24310129689917 5.25034720033141 4.39381332641565 4.61498801716649 4.54272484236634 4.70156273215149 4.06513067930025 3.92947403751004 4.106057661968 4.27913958756669 4.94676834941639 4.42832098981662 4.97128328010505 4.38254316869498 4.35730317281445 4.47903929463698 5.19101567477258 4.51717452396752 4.87542069467239 4.19396343023126 4.57922419201557 4.97745682600772 4.4301632950178 4.13138953455554 4.40500448272325 3.68956997519496 4.09424944446744 4.27464213485092 4.49922007569674 3.98638930800247 4.37762851107288 4.65286136228525 4.14578299220829 3.80277210914122 4.11846971821608 3.42609202812017 3.7378721839036 4.74309079736929 4.19999522120561 4.22356047233246 5.17108692249206 4.56081560812037 4.08535673475424 4.14925811166945 5.09539663280779 beta-Alanine 8.73762895052626 8.60644354919525 8.32615633631284 7.52476800984106 9.01616531640692 8.36699598852685 8.23801859457752 8.45744501517041 7.54648281024153 7.49049621624125 7.57102010149771 8.47075036787032 7.79694219049349 7.98661973951458 8.86462470993348 8.16433095758 6.36199068188692 8.1433617531603 8.18401491611402 8.05515415080071 7.99198222519495 9.0520007696276 8.61386074960231 8.53403873954052 8.26381082363064 8.28758287074295 8.8513142936882 7.65192178919835 8.45533645644759 6.33249398696125 8.15615790439684 6.87295403143218 8.94626874189967 7.38957029299728 7.23109617941487 7.38183441351565 6.88544057124219 5.14717743315624 7.37151637892397 8.11574888209346 7.42358116341737 6.68122097382005 8.4050129079568 7.39201877453886 5.68616892947336 6.47545440656518 5.9179982955133 6.59367558830159 8.02556665692214 6.54467383515583 5.83426678220489 6.92831181989794 4.78083988260998 6.51759040623397 6.16883301790009 6.38308742287311 Dimethylglycine 11.8882110120417 12.2225909046163 10.9506167659435 10.9527700773877 12.1312518526172 11.7197951386257 11.5174495222795 11.775796729037 11.0909405018055 11.255040206774 11.3808939723132 12.2928726126405 12.208845830141 11.4433763322332 12.1131573917029 11.5365961942939 11.9613494915052 10.906699544824 11.7728815406455 12.0382053940559 11.2444194633905 12.3228145085553 11.9227399411089 11.5966841030224 10.9683991812648 11.4800261929689 11.969295466131 11.2605595798106 11.6674676951984 11.6433212680253 11.4126803096743 9.36252806991663 8.56580214734442 8.76386708839334 9.15576748895429 8.76485455386609 7.06660117857465 5.66157235921579 9.3874028327014 9.34052039716935 9.86648608410203 4.74832782839114 8.90852416750053 7.20230005492185 7.70500313476048 6.60398710710162 6.90043059762716 8.43982257516934 7.21501989466866 6.6561647864111 5.71403668730948 8.63500414610865 7.12109399683859 8.75962027718563 8.23806130088301 8.61578205674393 gamma-Aminobutyric acid 9.01403058024436 8.94170706117236 8.35341924571737 7.63348410331688 9.02896647039955 8.71573037425225 8.90086550123941 8.84666990592807 7.8167017478959 7.65020611795544 8.24634973276301 8.48648373227343 8.79318454863285 8.3986681564551 9.39519219165977 8.19989393655346 7.29774533739836 8.52314494937399 8.82204268591223 8.89878996366514 7.76769385482578 9.62680022822637 9.00358893254692 8.4814738101945 8.95733650379474 8.89284220665171 8.97913239886468 8.04976165451192 8.78355608771697 6.88778833576138 8.1620334096222 7.00241010363796 8.00365240850746 7.52373767552922 7.51034957125428 7.42869850744945 6.98046690755998 6.75269656492247 7.33767712088251 7.69077803664409 7.4792700229861 6.74143388474945 8.50444795019667 8.01815934059638 5.85717407185152 7.52328085965344 6.40953356665975 7.21387794031935 8.1295915596924 7.04282525126336 6.68082683546775 7.13019911447358 6.42499287531711 6.72554188571281 7.2145027820522 6.2375737923397 Glycine 10.3089765363912 9.99868539191792 9.49583939280852 9.09697768059389 10.1859795931179 9.84666017122392 9.70855902685208 10.2121765116487 9.59971598669947 9.17708691610651 9.9439987249504 9.50739411452594 10.347679523882 9.80511388173371 10.4033902509117 9.66249061218063 9.10441117413688 9.79862188476351 9.86299786667554 10.4580527986678 9.39040234553861 10.6173194988841 10.1395185019901 10.2908230684986 9.7698294488904 10.0426029682414 10.4825115043206 9.6065302970664 10.2313608918034 9.25626664784509 9.58796834578506 10.3708166477555 9.92277806530612 9.50814886028782 9.81617787510911 9.46895838636753 9.14786627309615 9.05489004697283 8.82438065661557 8.8491567903636 8.4340005629522 9.27820079911118 9.43512482652315 9.72555202702025 8.97528165206828 9.72756692567077 9.68375978489776 8.93520175663508 9.18413901901578 10.3297941662265 9.09721467475454 9.33447565378053 9.31741529713 8.30788630831065 9.13519953118699 8.73443230835927 Ornithine 4.30254061915087 3.72886799051019 3.98666231703502 3.65102631141397 4.21510250659939 4.15781543570389 3.72045773985647 4.05310997032491 4.07356561248931 4.86157512506616 4.89185459255502 5.0852997516381 4.19136587993575 3.51995017408854 4.21202596827283 3.78062959324801 3.75199343699513 3.40159740827435 3.73422059805889 3.93021607823665 5.48940406447028 4.59508521271053 4.09083191906671 4.07904375462412 3.56735617119806 4.07367768129654 4.41118552078579 4.3245997930761 3.84823060830759 3.91371071528927 4.26374534676424 5.05380254691269 3.76781376265366 3.39381732922907 3.40754224870123 3.34730150022931 4.04423205994641 3.20970214065195 4.34708949165306 3.29838348334017 3.71308518690689 3.27120806077568 4.49819668271413 3.76927847249275 2.63207751307157 4.26377344245632 3.37707354193276 4.95228790412133 3.32959533499326 3.46151469493705 3.88482842750139 3.47146272813415 3.34561745559221 3.0889151055322 3.39604640051495 4.18770916054793 Proline 8.75878035418143 9.16043971714104 8.26875497727107 8.9995890769251 9.35685384452199 9.23593335717287 8.46476292530155 8.68599787663703 8.87185089498944 9.15598772151929 11.532873750684 10.4070904127834 9.26777425067338 9.1288881653159 9.83839172299229 9.12695561218465 8.89945181617952 8.45561560864061 9.06273498595858 9.1600815062084 9.9041012758643 9.64572716494392 9.20566605831102 10.3143963490988 8.4498867342902 9.57581055308022 9.12963063089155 9.53245295646295 8.96521157354458 8.94526021411447 8.83672285675854 8.35672389182449 8.24798435424279 8.8377397044423 8.47907826068609 7.96079984926789 7.24950802207646 7.44328941447732 8.39447592479945 7.99939623605445 8.2336507878398 8.02950295362903 8.3648841527727 8.18213082411633 7.11109136875016 7.72798536987757 7.9228921501504 8.19860858387083 8.0209738516882 8.33488061087208 7.79149917170826 8.15858073169649 7.53265321148917 7.24173793330263 7.31367082035832 7.85560900067263 Threonine 7.75400068453333 7.73326449156683 7.4969629255827 8.00013800698429 8.37709930136864 8.3453410269102 7.31142711278336 7.86022971199711 7.93303297240097 8.82473217169833 8.53124703562738 8.58193136134273 8.35721892815404 8.01927042107852 8.63004291598492 7.94768565873871 7.81450978708884 7.52282291753625 7.61551852837006 7.84932272572761 8.64088717780667 8.48308599704236 7.85811601149306 9.21722196577451 7.77274975176536 8.13740991754252 8.05483355394825 8.28486309931149 7.89492404731399 8.04986872847866 7.59801930272254 9.1354609054327 7.78079875196441 7.76176915979157 8.03782074751283 7.90636095945176 7.15855446983152 6.96482320621061 7.54836586929507 7.72976920473294 7.76228307786824 7.4864643246144 7.99606473096901 7.87270159294354 7.03261168915405 7.28052310480453 7.28855503492411 7.47921376679729 7.58173265579884 7.91489561103908 6.93002149198965 7.71695083118235 7.04579152965401 6.78403398333631 7.13168133796001 7.66412087502035 Sarcosine 5.85417821827762 6.78618313220662 5.36532542027899 5.73381646138919 6.78846667100956 6.30266251270236 5.96654667748679 6.32712658206224 5.37620855640315 6.44271523000188 6.22614091674624 6.91379295231339 6.33872120656129 5.75879650882238 6.63374843701026 5.63699117759105 6.29186070392495 5.12721473744753 6.00636512860597 6.38279978270232 6.83539466149436 6.71374857419652 6.36092765534833 7.37497303770085 5.57239725211547 5.87091142537948 6.34411718982848 5.59166615471949 6.150865048737 5.97607953143952 5.85906434419959 4.66800366130146 4.15593830647406 3.62496768117966 3.62644181693025 3.42841436977813 2.15414581204333 2.27752447083546 4.02163910151441 4.38751026376458 4.93223048700346 1.9837744881898 3.92672009649037 2.76667189912781 2.22475991694552 2.14374847078202 2.20628287802401 3.55468417880148 2.89582765447869 2.76476716042165 2.27021961333856 3.84491745590029 2.48119288093034 3.63602417537959 2.91872806570496 3.78433210792198 3-Aminoisobutanoic acid 3.68053884272556 3.62800701782347 2.78370562608422 2.5780498167389 3.4371932995049 3.4664440065789 2.9856920902103 3.79355724719285 2.9964876476094 1.75358594662884 2.27988118344071 3.15399241353518 3.52299542083732 3.09496672069189 3.48281950623973 3.32887967886413 2.83250180303484 3.31662794212552 3.33243293871078 3.98167745169278 1.66436324034847 3.41541557596029 3.26312322503194 2.98142279896405 3.07915678863304 2.74517225346153 3.34040498966265 2.48239684030051 3.50851310580477 2.8049187404409 3.15912605783252 2.28184639698909 3.97778532926929 2.20692590970942 2.90830309761129 2.58201683281873 1.54355810245459 2.58144231191027 1.27281213032638 1.68692078588657 1.36067066759365 1.841756003191 2.21392588243302 3.09661314070068 1.12061007172296 2.32423847000841 1.94405342880519 1.75274349187866 2.62764514689255 3.25558008336789 2.10056942775293 1.55544967850641 2.82073757935923 0.970259158584164 2.59662002621132 1.40742377998768 Citrulline 2.9417568317511 3.22468777669267 3.38541082051518 4.18657143715359 4.49647723717464 3.51046168898931 3.14645849375764 3.09281454454401 3.22961608643703 5.35738703129799 3.9004150844252 4.4777497075762 3.25207366210018 3.71134410911816 4.42329414136885 3.751012934215 3.35983645705456 3.06071627453352 2.92369374121555 2.77475710848832 5.52906346150913 3.45148256229214 3.25146666959469 6.30495085958093 3.03998446697321 3.54712972071409 4.03001854985702 3.76382852691651 3.27309848387759 3.79433090151608 3.27632574280376 3.39313494750802 3.3753930334566 2.8155662996413 3.38723963599094 2.88251214226142 2.70975585395897 2.8291236871331 3.4264793827491 2.47226414799532 3.14884035355763 2.11332893718587 3.36242613906151 3.454968244157 1.81871696268473 3.54028627023819 2.5629348406466 4.02198975443613 3.54282824421944 2.59040971544717 2.9558799785554 2.34481867206956 2.68514446223449 2.75482341910031 1.72502318720893 2.6425498177246 Creatine 10.9817410162471 11.149294883041 11.3814747307074 10.0728586691442 11.2652392847159 10.5591960927014 10.9632199127512 10.9001729744081 10.7067997472186 9.68510468206586 8.34190440174816 10.1846639262287 10.3181719450798 10.2392136171438 10.4627282108705 10.7036250582303 10.1233855691057 10.6020491572677 10.7549850282409 10.8755285743497 10.7985624734752 10.1475442148853 11.0158249053084 10.8475952923697 10.2236635604066 8.21262037985412 11.4617662712785 10.1007294045354 11.0445502255144 9.76148815791672 10.617451476849 9.62740384673941 11.9895899055153 10.3136699477749 8.13501676031556 10.2576710881148 8.92233709779894 10.3425214329868 10.4930507885946 10.8697519103461 9.29900030296554 8.66645731682017 10.9228439822249 9.14472034582768 9.11017658819337 8.51299960761707 7.82522072334365 8.24741962195911 11.1183260217403 11.117862010882 6.27286791195784 10.1299991240983 10.8325216955176 10.0826225454205 10.6156572452572 8.50153659253954 cis-4-Hydroxyproline 3.89116339258513 4.49897239775995 3.12791662057661 4.20210989071276 4.25274109040108 4.35494983988819 3.77689107278865 3.72094826890399 4.16336151850443 3.94654108868872 4.46463254794959 5.56868451063177 3.74280812098279 4.08633958050938 4.87956866924127 4.88842142698686 3.88722376575492 3.53189683518313 3.90161001290314 4.25868519883457 4.13994412132334 4.44465708549595 4.23285857520533 5.43063247730889 3.32837560641629 4.00876523664205 4.52673613107558 3.99878875818532 3.84655915750627 3.71579497941448 3.92596476623903 2.07869261504978 2.86626216303315 2.42225702126372 2.65642304366671 2.19822353534094 0.391555929414789 0.338496932915316 2.16586815751205 1.70302797311912 2.7895237905115 0.874750820381509 2.2747839749711 1.9789585794242 0.3424715192995 0.71456721019851 1.63122003553656 0.981123835157437 1.41670431389061 2.51112574012803 0.770462177415513 0.323889499929275 0.33416395640653 0.511145007600076 0.753046525365106 1.71552456196594 Alanine 4.73992972248436 4.90463284144248 4.5264741621641 5.18759193942394 5.20734796869376 5.10831865607976 4.51940342815981 4.70753705627796 5.1874099184709 5.61198135306523 5.92711645411768 5.87255115498313 5.30997697489866 4.99086710252519 5.39632297268581 5.12269135535751 5.27045829179787 4.41128891219808 4.8824100891746 4.79757404746305 6.10521402356428 5.10935700035956 4.95591147160639 6.47756504298902 4.63246608612351 4.70730043207668 5.24401019439643 5.20668563034207 4.79785699111391 5.47003873056931 4.9284760643155 6.94193737517333 6.31439242819086 5.74269203605772 5.56232345229333 5.51728514756349 5.25405263614401 5.70099573062081 5.52768928484305 5.63083642226399 4.92485194626166 5.75352178380451 5.94248114124313 5.66887191345083 5.30145174189447 5.1953682964157 5.05338284789944 4.99057523452193 5.9200309208808 6.28011006717756 5.7306545958665 6.16378511922773 5.19137681097404 5.14421014740893 5.52721210407603 5.5064535073311 Glutamine 7.01819045107374 7.13330673127926 6.59014617213505 7.02155690434409 7.41263541013692 7.45596001034906 6.55791191539346 6.70079505702432 6.83922987657507 7.42242194841558 6.97098754086052 7.98934909759986 7.08432617708337 7.16087869771191 7.53437692461272 7.24947903538365 7.0587540370165 6.59421060940697 6.43655002249563 6.80100039216319 7.37694169658838 7.57252434968541 7.20785630511202 7.9842283155309 6.97509153161261 6.99618420451571 7.51261001926836 7.14748813440805 7.15002386762933 7.38393020280009 7.0377315019076 7.4665416377181 6.26990572785774 6.49690227490896 6.07453157587668 6.24004014499426 6.1441767960028 5.74819965222476 6.07271808126161 6.4882283690805 6.46008887516346 6.03239868613053 6.62791485934346 6.45264619340282 5.4836032902376 5.82830467327337 5.73315456533724 6.32508769557198 6.42281038721924 6.02132423122185 5.79973579605369 5.87998268781212 5.55915473776981 5.81991805179092 5.73003405566905 5.89733817819144 3-Methylhistidine 7.23867055111948 6.98107029485931 5.95980348157443 6.78135162918734 7.14744818158548 7.71306515427528 7.10100039258859 6.6267556723358 7.15048760735009 6.03373173559667 6.06231406626669 7.78414674836353 7.57074409941653 6.22126844423868 6.50716090118588 7.39197126792284 6.82920753736065 6.69855649675925 6.35314309906456 7.00263796492406 6.6442108794615 6.92737263108662 6.69677314955432 6.45725725629684 6.40528721915108 6.30712548122941 7.5658272436498 7.20555117203775 7.52739959763149 6.88725730263159 7.44239708314015 6.35542327630167 6.55441580372992 6.211291044777 5.94466125664011 6.48390165914975 6.21888931953892 5.41753695245027 6.20935628888269 6.89509347114792 5.77478917912701 5.19494698665376 7.17139733187342 4.48198249692144 5.88892601639126 6.16812449247578 5.77164263855993 4.92924023126157 6.96416739892177 5.11381252548886 4.99852208425215 7.25007401291227 5.31941118242547 6.86459866680807 5.38186849223967 6.35004902682747 Cystathionine 7.62793830355494 8.10454806687249 7.09987739858391 7.40033856152745 8.57533963249175 8.09195473779094 7.74872430992964 8.16148505010738 7.2094496777319 7.40734745193283 8.49601465127143 9.50879693460036 7.81695635674894 8.08789433410406 8.8755370560079 8.18908581560778 7.82649821378049 8.17289724911346 7.09839599677714 8.08196366512335 8.04510228519027 8.35541552733463 7.33861791784353 8.56485311853143 7.07496007714059 7.16188338462348 8.40739367167875 8.14146118938624 7.57758335864091 7.83399313643088 7.87416692416108 6.94993007899321 7.26297337342987 6.37506978959627 8.70707484329287 7.54992402284713 4.8437080694539 5.23419558080203 6.21186492685202 6.00177852278542 5.80479097659588 5.33281963833427 7.78135147467208 6.32787433913488 3.74192218847751 5.4445676504175 4.69101334966299 6.11617919245764 8.37230132536502 5.75488340887441 5.48014877409627 6.26752498126434 5.79861921003856 5.25182748275954 4.50463804141583 6.81833545506318 Kynurenine 2.27403405604569 2.64918413389632 2.58244946814037 3.32414689306799 3.3587616849769 3.17299452428128 3.18182011752769 2.660087545006 1.86195765099702 3.11915501701278 3.68308563129731 3.30048139494252 2.29433989510077 3.7070023174086 3.56760671253398 2.91513941788064 2.73015838286814 3.02595513638919 3.15815223859564 2.83857257591448 3.61701421885252 2.89515420645842 2.45832013173656 4.26119563369658 2.35261363797461 3.12496360572731 2.84736406303081 3.24912829644839 2.72117331602407 2.75988630546329 2.17044015241202 2.72654808001366 2.05454354723193 3.12095935041714 3.37248202916016 3.34456648088325 1.54178376739286 2.10574197405571 2.15848788426974 2.86565735055051 2.55754805367793 2.52684382762343 3.5235173615215 2.20534710964185 -7.09449178275216 1.74700050748952 -7.09449178275216 3.68844967801304 2.95048920145143 -7.09449178275216 -7.09449178275216 2.94723852891569 2.74588137668103 1.79363546487093 -7.09449178275216 2.48411212187473 Lysine 7.26960005757975 6.98101979838989 7.01149169550953 7.86855972963986 7.85202577735939 7.66210424923277 7.10652925598685 6.74573889569133 7.25302433396719 7.52402557100967 8.5681089288139 8.62073506390773 7.1429450745981 7.4112004186022 7.49841778299155 7.88155729919887 7.00557740351472 7.12861457090616 6.66824718848849 6.53115404888142 8.37921981871232 7.87696105182068 7.08386393197105 7.80535273083837 7.00872428214686 7.66897013229236 7.76616953801188 8.00256550106919 7.18352556661967 7.24437558506621 7.09435654194202 7.46473444698176 7.74462319671409 7.6490570378282 7.13979574549521 7.81223528657555 6.82315919751613 6.8967439156304 7.2671251493155 7.02679747554455 6.82770721357337 6.67152175767932 8.03577009370496 6.85025783832203 6.32913450691812 7.52040002891942 5.89513190371004 6.87012985726551 8.22812612421884 6.30253377516051 6.61190925040084 7.67843928715312 7.14872762013163 7.35174562891124 6.41277360316812 7.39444227141797 L-Acetylcarnitine 4.15842775465002 4.31304906594411 3.43762697257137 3.47370284397479 5.70841772586511 4.67347406659006 2.96483295272102 5.25295634768144 2.92239314595411 2.44998778405553 4.07996612433227 3.22330036340977 3.26576907066678 5.62731262040999 5.50794698435276 3.07641117237935 3.28168561795199 3.88049813220321 3.41636967080277 4.51112496926653 2.51711815325625 4.73025308146001 4.79169761764635 3.81666183668698 4.20624128149453 5.15149656149371 4.22478847508631 3.98204459349555 5.347616036425 3.2255857936891 4.02027635507301 6.44118901984719 4.271569652855 5.16105855235632 3.44951929318032 5.94559675788704 5.47618884646927 4.86719690279573 2.63062965546798 5.3543953999732 3.50735894165195 3.89068686500442 4.35826879755766 6.07516853218931 5.3188220254501 5.45299313400431 3.54859994135536 3.03295826571789 3.17649799137734 6.89297420331993 4.02464439268909 5.37497895588805 5.71080275228988 4.2301046804614 4.2005468031818 4.23309150597823 Propionylcarnitine -3.31430211660121 -3.00312579106377 -2.96089279989544 -2.88006610953585 -1.69704868684564 -1.87451019297664 -3.86436115870782 -2.07493383810489 -3.41583232651612 -3.2265298948072 -2.90959426553913 -2.13383548707436 -3.31052820825193 -1.77533201150108 -1.8558862974282 -3.61191464372718 -2.91354221553458 -3.58447938647684 -3.86851286271259 -2.91648824646688 -3.27428696814981 -2.15574034378214 -2.37606145603137 -2.78162923740347 -2.80479354808424 -2.25544487920894 -2.60513603332197 -2.32974001577856 -2.11334124357576 -2.71548023206825 -2.65852103170568 0.368187577968933 -1.87742399735679 -1.418751366353 -2.12211897744726 -0.553346796482383 -1.2038778092696 -2.3363203883093 -2.68264100344539 -0.556797330372309 -1.40443055790722 -2.125850120652 -1.33038351418875 -1.05182747253823 -1.77730852642313 -2.3337088970495 -3.2068735560348 -2.88578511472404 -2.04251366917641 -0.673192923731021 -2.71007543976899 -0.0819450915557223 -1.21870983490656 -0.904216752334495 -1.38510576465351 -0.982907612412154 L-Octanoylcarnitine -1.81313896284064 -1.98969129923409 -2.34021948912327 -2.46430542987314 -1.99653874981256 -2.54392989150996 -2.38330302351302 -1.45402065343795 -2.19077571719061 -3.04147099404238 -2.6323513790173 -3.08796126819874 -1.59016593758724 -2.36128887091896 -2.05085650077499 -2.45424858076739 -1.70725441556447 -1.52458718417756 -1.52440042313877 -1.49083505294956 -3.15529036772314 -1.83936896661261 -2.13042014239902 -2.35594688477253 -2.24957014242951 -2.33226584640839 -2.35545211859054 -2.84405928422043 -1.98620082637688 -2.09523475728131 -2.29120948703196 -2.51522184166624 -2.81135380854258 -2.7932003246603 -3.03170876139435 -2.45616644773877 -2.5871724692942 -2.34454561338486 -3.16335895216818 -3.23830340876995 -3.30468333454982 -2.95660896614076 -3.18111742984723 -1.96506347610398 -2.59369595158639 -2.38516115451081 -2.14708613419137 -2.77223870297452 -3.22791534155651 -1.61340495150176 -2.90970070362689 -2.60634312656063 -2.1520986641521 -3.16717467200375 -2.81508210781642 -3.31796872495876 Decanoylcarnitine -2.57882722374753 -3.01833286851895 -3.49403608649367 -3.9028064411304 -3.10585637173647 -4.30243537222046 -3.47490488793291 -2.1869947279621 -3.48178045333111 -4.98458445164092 -4.59607391578628 -5.28600724377073 -2.38086574946232 -3.89146332419429 -3.08760027556625 -3.67655486207774 -2.68089842575314 -2.43377582277307 -2.18793924354929 -2.29475335649297 -5.16811583244305 -2.61992014872551 -3.19470158759342 -3.53130900528782 -3.35886936808108 -3.73440837176832 -3.63506255715425 -4.88259811604935 -3.1037641221336 -3.36225984729213 -3.56979447352332 -4.74884745684175 -4.61390542282918 -4.44093156883269 -5.27317190590215 -3.95289695490888 -4.71056516974276 -3.15632766915343 -5.49834804763476 -5.9571966056517 -7.09449178275216 -4.35205245469607 -5.79680942503272 -3.04956989346687 -4.57361075311418 -3.68990087827922 -3.17848780087335 -4.37120216085255 -5.64477464890825 -2.55691342414184 -4.19166191520751 -4.69815027836879 -2.84349274036376 -7.09449178275216 -4.49137448958766 -5.46427764395868 Serine 5.87380864578224 6.03800892245277 5.48308312318961 6.03679064179962 6.13331055477136 6.07699137012921 5.24840212120122 5.89550890068391 5.69045539910782 5.54888057657096 6.21554600845964 6.53834666083055 6.19703930530213 5.64987105960381 6.08661668142993 5.83702369733527 6.28878411569043 5.51535687019769 5.76191074460437 5.68166453725018 6.00899304172425 6.09821520026719 5.87655634848596 6.25875139127845 5.62365555189828 5.66888161010994 5.94269911202773 5.91345927612619 5.85358195780302 6.13164560065697 5.92816367508419 6.21565364650746 5.84272215366913 5.30270295983529 5.58158630292669 5.63896215808634 4.79809849101326 4.86649797883573 5.56573676712003 5.06636204924943 5.04599096951095 5.18306395417004 5.53358316221412 5.72356104274754 4.42080692859393 4.82751063786695 4.86282629741992 5.25533985024897 5.70199649687631 5.26744108928395 5.41922322571414 5.59090771263613 5.20744054820992 4.90662861239874 4.77901111241086 5.43288892667832 Hexanoylcarnitine -0.145227062300175 -0.30358269762263 -0.968578384759355 -0.966540198613409 0.0216971366101543 -0.73339584598966 -1.02859760860186 0.41927872687481 -0.79415716365916 -1.60167580208706 -0.816245144454304 -1.23155967056658 -0.0718359642714885 -0.0308409464109173 0.192101865929667 -0.555107944105401 -0.0158484269980194 0.455335850970037 -0.255977456834452 -0.0323815945020284 -1.94446450557091 0.0177455001611828 0.0883712645693571 -0.354105294688045 -0.282178605356732 -0.144667593239559 -0.289467598556081 -1.05276055936467 -0.210029941345821 -0.305871101342927 -0.85784002308786 0.252988739920715 -0.862234137403374 -0.800663884361826 -1.24348376423835 -0.440600803467362 -0.414614879377263 -0.318793561907638 -2.04330743426374 -1.64997138750592 -2.37155058318942 -1.0939180888424 -1.22442247917565 0.54084438649532 -0.387813984322239 -0.0117058633414471 -0.799977319341603 -1.25556611713752 -1.33843960844128 1.17148702252085 -1.08543156627082 -0.495106345023715 -0.101335737457581 -1.9538499706561 -1.33710830672281 -2.2437976937564 Cystine 3.24510471703699 3.27075974930487 3.05710482972927 2.11763449045806 3.89883556053083 3.18625356607319 2.5482821895263 3.16645413530146 1.88417710400641 2.74611080517392 2.8840663482543 3.16040062656915 2.67706239884709 2.14464164178486 3.76864796005273 2.4076414162847 2.45902694242509 2.55188185653823 2.06416621369253 2.38774465350525 3.54577832831693 3.49412165763675 2.93377283671309 4.08350826789801 2.92719153811175 2.78475288905889 3.29642660885971 2.43063520358903 2.56914430205564 1.83900397181468 2.83406366389219 2.64735829973567 3.14420010506389 2.44254856815549 2.57529352985165 2.57641787749736 2.00121750509993 2.78499565836925 2.18739993963234 1.51585433179884 1.71051063288525 1.74149526621496 2.96527232366182 2.51694204764799 0.926563924461612 2.64472593904666 1.50289924331372 2.83243617148433 3.6556629191611 3.2887329015089 2.38040462885989 2.07940217987896 2.72530200824493 1.64714592722887 1.41401505465293 1.86959789834749 Glutamic acid 8.31397915964565 8.2363252948566 7.86083518860848 8.07545992301749 8.38836169987965 8.75496811991888 7.60259470691571 7.83641339135811 8.1014266077481 8.3149552450063 9.4095846902699 9.03327158658083 8.33622712931519 7.9611550758193 8.54681041596487 7.96834421618409 7.89738793639439 7.70708179954988 7.58351394380334 8.04700753009209 9.21443177373441 8.58471364473989 8.4924265572319 8.67684056350798 8.28292671498405 8.05439782746734 8.37026280959015 8.26904115567772 8.21305969251658 7.86329844300806 8.37178763991412 8.22886749636779 8.13726592815584 7.92383688383239 7.75830180187454 7.66521955504071 7.4670003617845 7.53484884918216 8.18321812699282 7.58031669902733 7.32610224868273 7.92903345301127 8.11919268894641 7.86540894076369 6.64820205040193 7.37920764580225 7.19384832237309 7.53988633133757 8.08214383296901 7.6947006521805 7.53597857247257 7.86617140212262 7.65681368718965 7.13490726027797 8.00429447336717 7.64357164841556 3-Hydroxykynurenine 1.51173282056066 0.925356393414644 0.934245612098711 0.208872794204261 1.2562968266149 0.760136675732528 0.961199047788509 1.2401965587576 -0.186302357604353 0.0950867734688643 0.278564634054972 0.0219175998530258 0.75298470385387 0.301279903528185 1.04854953019821 -0.227954528819981 0.777215089419359 0.628374464615477 0.625180958410151 0.989599413823573 0.393289153793765 1.3225040123035 0.857418008122265 0.784160005714624 0.85117567576354 0.59108863128557 0.807643604592934 -0.458335948450728 0.905910906304336 0.233132470632821 0.876256273040108 0.608334964673157 1.1314896875985 1.05466494275605 1.13330199752546 1.29465604804479 0.251079088252945 2.13563263596018 -0.167226398075379 -0.346619987438006 -0.385476592322319 1.03187708548932 0.434579887859951 1.20686211495393 0.598894703198989 1.55222289962424 1.27255380315156 1.84901933521298 1.67820710576473 2.4252608977237 0.82698211605573 0.858417399688076 2.14797781755971 -0.406911986216508 1.20417595742004 0.327551604757957 Isoleucine/leucine 7.72578842039822 7.4636780443365 6.71302325348087 6.78336359424844 7.7333031626703 7.48509984156905 6.63797955480338 7.18294747368738 7.07809511196085 7.12063804710334 8.01434707271499 7.7890405363255 7.6208685503437 7.04266213920986 7.91936724564398 7.30265260371072 7.09716239727609 6.93272046598536 6.95376063888799 7.36604115742048 7.89848976521956 7.92682841178327 7.52670510586257 8.24949562777141 7.20026477879662 7.06542450844694 7.48874065215834 7.00935855426259 7.37644783235957 7.12013660577815 7.27094846027112 6.50618213993546 6.79470856622396 6.63711161081573 6.71915366903034 6.59383091957914 6.51091998541208 6.39950638522652 6.09279546060985 6.3109763173395 6.42932949220136 6.28753897349564 6.72295615353183 6.3781537655488 5.73690880329777 6.31406341763156 6.32424618948511 6.69623611863689 6.61613021460619 6.99734829618072 6.59018346275808 6.77704765159858 6.66855906917494 5.93728254121115 6.71207050074651 6.48232639976172 Pyroglutamic acid 5.28209084932342 5.13669965491559 4.94711621279427 4.88102237868275 5.25274774918525 5.12453953576345 5.04808882273922 5.00914473071729 4.98450959131706 5.09098914810505 4.77453805712611 5.3798399047961 5.18460188355071 4.98123576552865 5.28961849998213 5.0803368363665 4.96852909456978 5.00580322914429 4.87346921601467 4.82173430045139 5.10158781717231 5.35720043289786 5.23502769361596 5.50359558275001 5.15090453509644 4.98922639454163 5.34493038196291 4.99089911119499 5.07678915583595 4.98036633088159 5.14455601814336 5.56902429918362 5.43469695549309 4.83130848488061 4.97600255590813 4.94340201811738 5.35537098597722 4.89356817714421 4.59975106362038 4.73281561659369 4.71939372258731 4.90110988796561 5.25523888826152 5.13285253809745 4.3163229881095 5.27008122976571 4.47159392725983 5.33615651676431 5.6505281985342 4.86330569801217 5.21171692556494 4.79664960313214 4.83675470028247 4.59801900385657 4.54100524025335 5.01772733357097 Phenylalanine 4.18156216518197 4.15805688060438 3.89308902610416 4.10010749864652 4.65252585894161 4.44035337843217 3.78345116259221 3.92146376311779 4.05281574255307 4.05422947052589 5.35069807150534 4.75576270930415 4.37834056686284 4.04247281101657 4.51207589163124 4.33291933689741 4.16808459395847 4.00923616727045 4.02752314868323 3.99706237519566 5.02569509099096 4.36876849503031 4.11052546925827 4.7447620538019 4.16375613684289 4.06851400150598 4.43483565817906 4.30050300693832 4.09880191803339 4.29109065375894 4.08437645656779 3.77627714018675 4.35571478071102 4.04867524280055 4.00248959099823 3.97458736430144 3.59154689295726 3.99194541077978 3.81818888387732 3.92695830159853 3.59929245816161 3.69991567081464 4.25391227205895 3.84747291248714 3.10413513188011 3.75109063297793 3.40261689886869 3.68594963006941 4.36750145966203 4.38887496693278 3.65604166739262 4.25409375945892 3.97566645823771 3.61717420000374 3.66007671734701 3.82352849780168 Tryptophan 2.19195330029057 2.58339913576356 2.8405464071929 3.22746841762069 3.0629266169131 2.8179315213987 2.77141235522097 1.27661245060221 1.47102580395518 2.01242336299503 2.7780308339305 2.56351508620364 1.48622255797173 3.14709959136532 3.1919434975776 2.97697913997869 1.83347354912026 2.77122413753013 2.84656645131938 1.48355533475398 2.41315175811075 2.33783076305524 2.56084471087968 3.16302861225895 2.79790612113639 2.96955709820577 2.97683784174891 2.89294160861342 2.73106450606827 1.96159537834311 1.38625456622274 2.33272018517901 2.23004575567333 2.83192248803085 2.51036317286193 3.02394404615059 2.34573147457135 1.44552296825376 1.87390692119306 2.21593317361625 2.74350144235068 1.51141938594697 2.40568570255393 2.97745761920096 2.17102896989145 2.75225761967273 1.48601321076247 1.94585415644338 2.41696933056685 2.15722839234719 1.3052963170672 1.893348209954 1.93408307823706 3.02572890621294 1.25404240176604 1.37040953203408 Carnitine 5.26791119391688 5.8772827802714 5.49586811879717 6.12935184963208 6.65360603081376 7.08169577109297 5.0046181907029 6.20191550311848 5.04645880074942 5.75904665269597 6.39034152268987 7.10444911642745 5.33142074371632 7.00545595651802 7.11086151167147 5.4009054426886 5.58379908541435 5.35364344846604 4.72380677309068 5.52102287786428 6.16923520045885 7.21573639758064 6.64685383794992 6.30067900195751 5.95798527543603 7.16931630266585 6.61457444128917 6.62973501880858 6.74417464594249 5.715277474044 6.29848290220414 8.14024991861848 5.77489210395962 7.09452354238877 6.64535368539312 7.36527271305418 7.08160560921324 5.29069345591191 5.54233303702892 7.96047571548461 6.77944168844799 6.61269642780114 7.40763456417363 6.95843427930857 6.29710574317223 6.30187794844072 5.43658952954769 5.82418565592969 7.14652827100929 6.93932448032196 6.44574455292689 7.39206922659569 5.54951504957967 6.89681481450001 6.13179277936527 6.80945083876079 Histidine 0.742159027543778 0.703565857456999 0.411671593209312 0.919535445720559 1.28248022161822 1.48623586751491 0.220796853581496 0.422790780888928 0.875376485825037 1.28960794334783 0.666218322539213 1.38159358064915 0.622071295406885 -0.103371757676925 1.26323746222202 0.726439511395369 0.912436982888299 -0.171440033354092 -0.0155554624678447 0.186156276204273 1.51197302174022 1.20929122920088 0.968649580507542 2.27045122299661 1.18256084843329 0.718087442583261 1.02053594574764 0.833117443614023 1.02314114601472 0.806268998708584 1.25746778275592 1.27742635999568 0.702646888642869 0.232021151368211 -0.662725751689176 0.0730755281450123 0.454892503842436 0.404344173954673 0.183772490535767 -0.314607957232953 0.454663707955828 -0.0961325979414596 0.083510180110366 0.411422975769704 0.0462513940074367 0.625660645815245 -0.288701986475404 0.175368061161 0.614557507285039 0.679260375580091 0.3071971355775 0.384841967622102 -0.154457009625326 0.169448835304412 0.451330933852707 0.726480442036803 Isothreonine 0.453396096009751 0.620717095796171 0.923758059392258 1.80409457830322 1.47626473237732 1.53461983287438 1.16963438680921 0.821437796608612 1.67317261143432 1.10946736838113 1.11699577486035 2.83280801505902 1.49417447336533 1.20801553595452 1.55917722505657 1.27312538478239 2.03264009588986 1.36983026923146 0.860830988085067 0.651534687791079 1.84179239634304 2.31977227496061 0.999723877004416 2.2046379788666 1.35894012777339 1.12283318505353 1.5206677365422 1.75358171182482 1.16791742699001 2.37510480564974 1.63639750117153 0.854636035468887 1.05374013255162 0.981936181238491 0.73072313830224 1.18249624991509 0.484670548235171 -0.68551459138787 1.11806284937818 1.22807869107875 0.994027403413163 0.580609861154264 1.61253157666897 0.794462254327871 0.236346618457361 0.942084992215381 0.747488171667503 0.492500957287696 2.40516029557995 -0.0243513185178181 0.738963231502165 2.57354232249866 0.352374579540658 1.71245112522771 0.856364002803272 1.67559666510306 Trimethylglycine 7.16076637314543 7.73894775932091 5.98435388371477 5.70481834152569 6.91251200992833 7.55522429498545 6.946549635657 6.90864769509024 6.26952711450068 5.85183723313464 5.57337168179548 7.83564746572194 6.71919270469362 5.79515976692353 6.78664751655369 6.20641881243548 7.6553613396363 6.01633766438607 6.62377536745454 7.15947357620898 5.99278854514046 7.40148034303409 7.40751886520661 7.2607513937302 6.77697518092033 6.31994681558286 6.99982881463475 5.91364681397599 7.13355160492234 6.94626326170152 7.18644360413799 4.21542460556576 5.32748423876651 5.13856512507536 5.81901531184047 4.66914903237252 4.65186964589811 5.22899458221384 4.5348043942565 5.33922651531614 5.28949827016269 5.12284982397702 5.20569066253156 4.34378765424653 4.63867258889639 5.29493931426061 4.90948689003546 4.57255385538187 5.99903580687849 5.68336171288988 5.21839642134243 5.17881946478387 5.14730999979609 5.14924135697794 6.16517774337909 4.05895448309804 Aminoadipic acid 5.25609603936522 5.56007338956823 5.57833080547896 5.9140073266069 6.27084154099888 4.89267998457382 4.52590258502366 5.93445829638942 5.7875763941752 7.47185786628254 5.43456210065743 5.64908936105246 6.84263316768053 4.88979632120678 5.72438584669427 5.25873242958773 7.11345000916954 4.75897229397081 6.10135974421435 5.09107476124764 6.94581086981112 5.64247947543135 6.20294552988887 6.71355347111228 4.90007306518801 5.31047405452603 5.59051853481102 5.12640258642909 4.84317051229392 6.93585873255368 5.59416254775286 6.34042814491136 5.40372261819393 5.65294177518366 5.04106941344476 4.54339930771623 3.99935289951804 2.28744127429549 5.72867001626869 6.19228576759731 5.36795045934559 4.75274409921936 5.989522012834 3.76656726254041 3.40570097615981 3.29085392682009 2.74732496507566 5.21586090618645 4.8157372283642 3.72441034306029 3.23105002169018 5.50187805426249 3.12050412493735 4.87829896974532 4.57247050745951 5.65475609072013 Aspartic acid 5.34474810414781 5.4447594079444 5.47735444919422 6.10988124376982 5.8461092827448 6.0944340129616 5.51815815502666 5.13885147989826 5.84865235606506 5.15433322614304 5.65755575694178 6.34180134447315 5.22577131458091 5.20681233496607 5.71186801476112 5.96319191853623 4.97990525320867 5.70810625877505 5.20617239033731 4.97336793583926 5.95553937622418 5.45515916605389 5.68710107832083 6.5716018245887 5.9710590111106 5.44671420083953 6.0008136763306 6.11888476868731 5.67065149673455 5.04603623695462 6.29984032684976 5.54452927593335 5.77308620481993 5.6480553852455 5.0993573007944 5.37565782038459 5.13260504373958 4.67108273373257 5.93954269051048 6.34618387614594 5.49717062909134 4.53414858526611 6.50317845996578 4.78589670814317 4.5404431086958 5.5121797518849 5.30661034417496 4.93144490095315 5.68757648034064 4.70762977467701 4.48716823844821 5.74272268098502 4.66652624039759 6.23367930961149 5.20139184408417 5.85265116626676 Methionine 4.52939104801152 4.2138663764797 3.62995829466735 4.4860989603037 5.1833320689042 5.43758864992915 3.74113523576489 4.46074718461066 4.10704106889229 5.02146496926566 4.86828566577478 5.44765557240515 4.94821943193256 4.49803907910325 5.32336387594029 3.88583841532545 5.19151906489162 3.39528116242561 3.73481101218777 4.11419080559837 5.42895166347935 5.05523952321413 4.58033278382257 5.83352067592405 4.76729049382504 4.199376171178 4.86427476066974 4.33475119950499 4.67431188967253 5.03930773466548 4.93390222790262 4.6732429084905 3.56931876429571 3.69561308119471 3.14946884788296 3.80367148075069 3.19372068340562 3.41100895893901 3.88525372149572 3.77831996277662 3.59291635282568 3.20435203028194 3.85886956269974 3.51993796640182 4.18796866140041 2.93895022923281 2.96429543038104 3.12718197134611 3.90902046133503 3.46653279765231 3.23699721265007 4.12472058641246 4.14032504197511 3.52074313771957 2.84999749326685 4.3351016700444 Tyrosine 4.60585127888983 4.44911335134782 4.35067978216736 4.54449691995107 5.14206483299678 5.00334682216126 4.34040627971589 4.32563539134065 4.47032669127312 5.11494424308646 5.08510314585833 5.5825045636813 4.36515925888879 4.51594841138694 4.78904240005284 5.03974576733376 4.43270100142013 4.3369871162429 4.26936672058219 4.39798242351258 5.47359761136697 4.77699443699651 4.50181977148325 5.62067623866247 4.51607719211098 4.45942554998088 4.9123475282777 4.74804159069345 4.77099606135626 4.84941519393113 4.98058138671352 5.1461897179647 5.53557380579485 4.90819507209916 4.88776628229092 4.9102981163358 4.43365488998734 4.75362322014524 4.71207539129115 4.70708007017952 4.75129278513883 4.83326767342555 5.59732693912969 4.80309868669552 3.90465685536785 4.51073766778459 4.28990501814765 4.74090750931208 5.52219365348002 5.12531334380502 5.13121736210998 4.81370830965209 4.65535686077709 4.37877850679459 4.45817110793483 4.83989222823143 Valine 4.42810912698457 4.31540034443835 3.95374243639102 4.22482604846789 4.75741397355804 4.31827785140303 3.69918819647167 4.36590669651754 4.15587207451951 4.2442469397208 5.46252215530964 4.49883164109209 4.50335858148655 4.22432835338052 4.80399865924753 4.11591819583458 3.98860132727126 4.08304202927793 4.06122968919246 4.37659475572676 5.09333022031591 4.58266307924965 4.36179631618084 5.19993240623064 4.08823203883302 4.3132219048923 4.35782461894473 4.21354898003394 4.17410726247948 4.10070214021101 4.16260401601043 3.68337342944477 4.01682814236217 4.02561744830748 4.26836341740338 3.7270580528939 3.77470418766445 3.86903047521233 3.62100167376815 3.68221301636893 3.45219167589493 3.50347011929782 4.0848169866235 3.57525196115176 2.99299268074016 3.5668476912584 3.45137858158282 4.54506742314155 4.10395379735969 4.02399199902019 3.88527681120732 4.07942162497187 4.09949508480286 3.39477231849452 3.99707278984119 3.82833475122437 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name PubChem ID Arginine 28782 1-Methylhistidine 7020397 5-Hydroxylysine 4433 Asparagine 6267 beta-Alanine 239 Dimethylglycine 673 gamma-Aminobutyric acid 223130 Glycine 5257127 Ornithine 6262 Proline 145742 Threonine 6288 Sarcosine 1088 3-Aminoisobutanoic acid 64956 Citrulline 6992098 Creatine 586 cis-4-Hydroxyproline 440015 Alanine 5950 Glutamine 5961 3-Methylhistidine 64969 Cystathionine 439258 Kynurenine 161166 Lysine 5962 L-Acetylcarnitine 7045767 Propionylcarnitine 107738 L-Octanoylcarnitine 18102 Decanoylcarnitine 10245190 Serine 5951 Hexanoylcarnitine 6426853 Cystine 67678 Glutamic acid 33032 3-Hydroxykynurenine 89 Isoleucine/leucine 6106 Pyroglutamic acid 7405 Phenylalanine 6140 Tryptophan 6305 Carnitine 10917 Histidine 6274 Isothreonine 12647 Trimethylglycine 247 Aminoadipic acid 469 Aspartic acid 70701347 Methionine 5255805 Tyrosine 6057 Valine 6287 METABOLITES_END #END