#METABOLOMICS WORKBENCH Karin_20200909_074125 DATATRACK_ID:2157 STUDY_ID:ST001479 ANALYSIS_ID:AN002455 PROJECT_ID:PR001003 VERSION 1 CREATED_ON September 14, 2020, 1:29 pm #PROJECT PR:PROJECT_TITLE Ndufs4 KO mouse model metabolomics studies PR:PROJECT_TYPE Multi-platform metabolomics analysis PR:PROJECT_SUMMARY Multi-platform metabolomics analysis of tissues and biofluids from the Ndufs4 PR:PROJECT_SUMMARY knockout (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 brain regions (part - I) ST:STUDY_SUMMARY Targeted LC-MS/MS analysis of amino acids and acylcarnitines in Ndufs4 KO and WT ST:STUDY_SUMMARY mouse anterior cortex (AC) 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 SU:AGE_OR_AGE_RANGE 45-50 days SU:GENDER Male SU:ANIMAL_ANIMAL_SUPPLIER Jackson Laboratory (ME, USA) SU:ANIMAL_LIGHT_CYCLE 12:12 h SU:ANIMAL_FEED Rodent Breeder, Cat. #RM1845, LabChef, Nutritionhub SU:ANIMAL_WATER ad libitum #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 - AC1 3 (E3) Genotype:WT RAW_FILE_NAME=AC1 3 (E3).d SUBJECT_SAMPLE_FACTORS - AC1 4 (5) Genotype:WT RAW_FILE_NAME=AC1 4 (5).d SUBJECT_SAMPLE_FACTORS - AC1 6 (E6) Genotype:WT RAW_FILE_NAME=AC1 6 (E6).d SUBJECT_SAMPLE_FACTORS - AC1 7 (7) Genotype:WT RAW_FILE_NAME=AC1 7 (7).d SUBJECT_SAMPLE_FACTORS - AC1 8 (8) Genotype:WT RAW_FILE_NAME=AC1 8 (8).d SUBJECT_SAMPLE_FACTORS - AC1 10 (9) Genotype:WT RAW_FILE_NAME=AC1 10 (9).d SUBJECT_SAMPLE_FACTORS - AC1 11 (11) Genotype:WT RAW_FILE_NAME=AC1 11 (11).d SUBJECT_SAMPLE_FACTORS - AC1 13 (12) Genotype:WT RAW_FILE_NAME=AC1 13 (12).d SUBJECT_SAMPLE_FACTORS - AC1 14 (13) Genotype:WT RAW_FILE_NAME=AC1 14 (13).d SUBJECT_SAMPLE_FACTORS - AC1 17 (17) Genotype:WT RAW_FILE_NAME=AC1 17 (17).d SUBJECT_SAMPLE_FACTORS - AC1 18 (18) Genotype:WT RAW_FILE_NAME=AC1 18 (18).d SUBJECT_SAMPLE_FACTORS - AC1 20 (20) Genotype:WT RAW_FILE_NAME=AC1 20 (20).d SUBJECT_SAMPLE_FACTORS - AC1 22 (22) Genotype:WT RAW_FILE_NAME=AC1 22 (22).d SUBJECT_SAMPLE_FACTORS - AC1 23 (23) Genotype:WT RAW_FILE_NAME=AC1 23 (23).d SUBJECT_SAMPLE_FACTORS - AC2 25 (25) Genotype:WT RAW_FILE_NAME=AC2 25 (25).d SUBJECT_SAMPLE_FACTORS - AC2 26 (26) Genotype:WT RAW_FILE_NAME=AC2 26 (26).d SUBJECT_SAMPLE_FACTORS - AC2 28 (28) Genotype:WT RAW_FILE_NAME=AC2 28 (28).d SUBJECT_SAMPLE_FACTORS - AC2 30 (30) Genotype:WT RAW_FILE_NAME=AC2 30 (30).d SUBJECT_SAMPLE_FACTORS - AC2 31 (31) Genotype:WT RAW_FILE_NAME=AC2 31 (31).d SUBJECT_SAMPLE_FACTORS - AC2 33 (1) Genotype:WT RAW_FILE_NAME=AC2 33 (1).d SUBJECT_SAMPLE_FACTORS - AC2 34 (2) Genotype:WT RAW_FILE_NAME=AC2 34 (2).d SUBJECT_SAMPLE_FACTORS - AC2 36 (37) r Genotype:WT RAW_FILE_NAME=AC2 36 (37) r.d SUBJECT_SAMPLE_FACTORS - AC2 39 (39) Genotype:WT RAW_FILE_NAME=AC2 39 (39).d SUBJECT_SAMPLE_FACTORS - AC2 42 (40) Genotype:WT RAW_FILE_NAME=AC2 42 (40).d SUBJECT_SAMPLE_FACTORS - AC2 43 (3) Genotype:WT RAW_FILE_NAME=AC2 43 (3).d SUBJECT_SAMPLE_FACTORS - AC2 44 (4) Genotype:WT RAW_FILE_NAME=AC2 44 (4).d SUBJECT_SAMPLE_FACTORS - AC1 1 (E1) Genotype:KO RAW_FILE_NAME=AC1 1 (E1).d SUBJECT_SAMPLE_FACTORS - AC1 2 (E2) Genotype:KO RAW_FILE_NAME=AC1 2 (E2).d SUBJECT_SAMPLE_FACTORS - AC1 5 (E5) Genotype:KO RAW_FILE_NAME=AC1 5 (E5).d SUBJECT_SAMPLE_FACTORS - AC1 9 (10) Genotype:KO RAW_FILE_NAME=AC1 9 (10).d SUBJECT_SAMPLE_FACTORS - AC1 12 (14) Genotype:KO RAW_FILE_NAME=AC1 12 (14).d SUBJECT_SAMPLE_FACTORS - AC1 15 (15) Genotype:KO RAW_FILE_NAME=AC1 15 (15).d SUBJECT_SAMPLE_FACTORS - AC1 16 (16) Genotype:KO RAW_FILE_NAME=AC1 16 (16).d SUBJECT_SAMPLE_FACTORS - AC1 19 (19) Genotype:KO RAW_FILE_NAME=AC1 19 (19).d SUBJECT_SAMPLE_FACTORS - AC1 21 (21) Genotype:KO RAW_FILE_NAME=AC1 21 (21).d SUBJECT_SAMPLE_FACTORS - AC1 24 (24) Genotype:KO RAW_FILE_NAME=AC1 24 (24).d SUBJECT_SAMPLE_FACTORS - AC2 27 (27) Genotype:KO RAW_FILE_NAME=AC2 27 (27).d SUBJECT_SAMPLE_FACTORS - AC2 29 (29) Genotype:KO RAW_FILE_NAME=AC2 29 (29).d SUBJECT_SAMPLE_FACTORS - AC2 32 (32) Genotype:KO RAW_FILE_NAME=AC2 32 (32).d SUBJECT_SAMPLE_FACTORS - AC2 35 (35) R Genotype:KO RAW_FILE_NAME=AC2 35 (35) R.d SUBJECT_SAMPLE_FACTORS - AC2 37 (36) Genotype:KO RAW_FILE_NAME=AC2 37 (36).d SUBJECT_SAMPLE_FACTORS - AC2 38 (38) Genotype:KO RAW_FILE_NAME=AC2 38 (38).d SUBJECT_SAMPLE_FACTORS - AC2 40 (41) Genotype:KO RAW_FILE_NAME=AC2 40 (41).d SUBJECT_SAMPLE_FACTORS - AC2 41 (42) Genotype:KO RAW_FILE_NAME=AC2 41 (42).d #COLLECTION CO:COLLECTION_SUMMARY Mice were euthanized between postnatal day (P) 45-50 via cervical dislocation at CO:COLLECTION_SUMMARY the same time of day (8:00-9:00 AM) after overnight (12-h) fasting. The brain CO:COLLECTION_SUMMARY was removed and rinsed with saline solution (SABAX PBS; 0.9% NaCl (w/v), #7634, CO:COLLECTION_SUMMARY Adcock Ingram) to remove surrounding blood. The brain regions of interest, CO:COLLECTION_SUMMARY namely the anterior cortex (AC), brainstem (BS), cerebellum (CB) and olfactory CO:COLLECTION_SUMMARY bulbs (OB), were then dissected, snap-frozen in liquid nitrogen (within 15 CO:COLLECTION_SUMMARY minutes postmortem) and stored at − 80°C until used. Mice strain: CO:COLLECTION_SUMMARY https://www.jax.org/strain/027058 CO:SAMPLE_TYPE Brain #TREATMENT TR:TREATMENT_SUMMARY The animals did not receive any treatment #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Brain regions were homogenized in the presence of internal standards using a SP:SAMPLEPREP_SUMMARY vibration mill. Metabolite extraction was achieved using a biphasic Bligh–Dyer SP:SAMPLEPREP_SUMMARY extraction method (methanol/water/chloroform, 2:1.8:2). The polar phases of SP:SAMPLEPREP_SUMMARY biphasic extracts were used for LC-MS/MS 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 Area MS_METABOLITE_DATA_START Samples AC1 3 (E3) AC1 4 (5) AC1 6 (E6) AC1 7 (7) AC1 8 (8) AC1 10 (9) AC1 11 (11) AC1 13 (12) AC1 14 (13) AC1 17 (17) AC1 18 (18) AC1 20 (20) AC1 22 (22) AC1 23 (23) AC2 25 (25) AC2 26 (26) AC2 28 (28) AC2 30 (30) AC2 31 (31) AC2 33 (1) AC2 34 (2) AC2 36 (37) r AC2 39 (39) AC2 42 (40) AC2 43 (3) AC2 44 (4) AC1 1 (E1) AC1 2 (E2) AC1 5 (E5) AC1 9 (10) AC1 12 (14) AC1 15 (15) AC1 16 (16) AC1 19 (19) AC1 21 (21) AC1 24 (24) AC2 27 (27) AC2 29 (29) AC2 32 (32) AC2 35 (35) R AC2 37 (36) AC2 38 (38) AC2 40 (41) AC2 41 (42) 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: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 Taurine 143960835 1599075381 1509363663 13732811 16575964 9954783 11990706 1429077866 109698835 1159806 12993863 117242715 1996642811 127196615 1274991577 1231151915 127487395 11457736 108107 96964085 12288827 1408208186 166885935 7400309905 14712851 95816 1558338479 160714605 14350447 14146867 169005855 1793920681 1069174947 13976742 98271225 1772168717 1211430915 1627624727 13666823 157177225 1278353763 10599201 9626797 8955215535 Ornithine 2573367956 22091505 560142951 3122273472 4124611369 268749671 3368497 5143066 1790548308 1787206229 493523517 2843288777 27108315 2520158052 2601941 3467711354 25897515 51028175 3716858769 2750212533 30717165 3278956 38362625 2396085752 2372410163 2745959672 1771050687 26222545 40191205 1823874203 3448794363 3290848423 2383345624 2136987201 3220909112 218456017 324822 1666259382 4179229807 2411956746 242592944 2610861693 1887481 1851835116 Histidine 1514365727 2261909409 177136843 117255793 217094563 1106892329 1317896914 1296500457 1183715807 1256372678 1604497178 1472095816 1436631713 130625991 1542665341 1553808211 1344345929 1905589795 1217846174 1375655803 1295796787 198918159 2113049321 1159954782 1080657312 1717249005 1441543445 1908460476 1992485057 1251668834 1591540115 9157019928 1521239672 1295074752 2641417271 1410782137 1883135644 1913864762 1267095811 1851122542 1414870041 1947570067 1268080942 78440681 3-Methylhistidine 2053342 3653247275 2125711031 3551343 2609470002 2083554188 2037850427 3683792308 1340151644 2826696777 2662367207 2469560169 2640413522 2398438 2651205 2185003 3205008613 2408885913 9900945 2848606398 1319064899 2827740987 25150335 2450454067 2528520805 2600342496 4882818997 3402770968 28937 3740888024 2432051045 8716135 5216773683 2324201 24032825 2636605089 3569266 3287963 2308629458 3323116 295350302 2978507 2018274533 1670141221 Lysine (isotope) 369385365 3334558977 36573879 3455715938 392093025 35475392 35362569 36086258 35767781 308685815 340819825 36165297 37468169 296250685 398252765 356297645 35102306 36876973 38245766 37469086 35815267 385925695 37332768 321086045 369629995 385742435 40693561 3649801016 416010645 370048995 36625923 364954405 303220835 34189309 36926419 387950635 3539115341 346983345 392923965 4244624999 38047435 364669905 277337255 30497613 Lysine 91580271 8981100314 9364742306 9084816449 9489365041 586433915 8610038098 7655912235 7200038486 76179487 983695075 787535805 70551495 74738581 808849555 837667485 804886284 93469263 758952285 70184483 763391015 81245517 1066015212 712307257 1361643375 85581682 68395461 923212667 1120313968 8578671247 106019427 784889295 59416656 74769528 106671563 97300403 1169215435 74697558 956125232 81054137 581694675 9017342827 565899925 80446669 1-Methylhistidine 184912465 3273822639 256023605 1617365751 209532795 17347497 208486835 1378195361 1126401726 25981498 222461105 180625154 174498845 14273778 1526505454 1679578019 17133593 18805468 854088 1788275989 163211475 102616502 289523665 1591370647 140992185 3402455 22066249 122631095 15934234 26165632 22183397 4728346047 2172183617 1128777 98118395 23485813 140493445 1389698182 7995178 363632225 1653613225 2811949532 176968025 9554773 Arginine 1058908665 98643388 95197513 910206625 1056794731 8376117325 9827416641 80047598 96556308 925847 970893215 107646297 727922505 914195149 89299358 1171108692 1135652655 989473675 1100931118 94513363 1075755971 1050941555 107296059 8220649784 81851525 93454117 739229295 666455345 828771365 7716189449 897819155 5620017806 802691955 79884618 8819236468 63213499 91890282 751461385 709924155 1011540799 865848515 110352759 667447425 60401338 Arginine (isotope) 7986003339 8361712 7986478218 73184895 8649474884 7884117635 72312485 76745325 84433342 697019795 6751172636 749380575 794454095 65694139 8296492673 778000435 769192195 84301815 854112905 793418835 83245038 91236578 80551412 6876490908 8654462125 87804031 7739207973 81256712 86200806 732381677 776886105 87186582 78614892 73784347 773100425 8243267168 7829651748 7720486241 766433155 87198652 93774104 93893376 7401894601 691110983 Glycine 1768143214 1991446016 1799012329 1645331898 2434086787 174057405 1600280091 1295531168 1403796439 1684140837 1773369872 1497148169 1594528925 1729362323 1834284454 2067822122 1960120222 1930723644 1448575525 1349923321 1627164587 1639729963 2266432889 1202723469 2062180549 1459752984 1892735591 164705785 1694705769 1731617706 1646662067 1422777454 1424504667 1183582725 1593365657 1743783587 1930169305 1919106114 1631473275 216778895 1736233107 1609838974 1257042382 7811959352 Asparagine 3499453059 3837358377 391332465 3472839757 6104339914 3220575534 3762498591 3252030889 3458063813 3736436852 4482779331 342846421 335222095 348363735 3391910273 451983414 3720463277 403608565 3671180222 349002325 38406906 3991759079 575663254 322849415 23189552 41850424 238897782 280873965 4050765196 2895842132 2187794368 1519286 2230176597 17840995 2063668807 1877360509 2646630445 361740555 2533901778 40941567 3551225001 3337548975 2623839561 1361693409 Serine 6504648911 5672388133 7634374818 7227277231 8278711568 6083907183 6434226361 6141727964 5664341472 6973843327 6812694663 6131161744 6068389066 6395160207 6584660306 679496721 6663979967 6946439191 5613653776 665617423 6636266797 6074153182 9063982928 5026159738 8565694672 6923448246 5439800664 5773605835 5770522768 6127366415 6342188982 4864028248 5194624938 487450108 5226316955 4989743594 6801977237 648809089 6046803949 771965684 6039720656 6762081224 5401698031 4035246278 Asparagine (isotope) 5470258321 6028321072 6520633909 5826948021 7165378852 574659525 5405979779 538359829 561959768 5789715926 6081025309 5679973836 5906233428 5270640928 6035900035 6992328963 5915472869 581974203 6382927221 5997747864 6155955807 6728709698 6706410043 4711940831 6425877874 591479115 6434963975 6435478141 6651074659 6126757385 6639805504 5479615999 535143648 5666086135 5860137624 5772474183 6304339844 6368079082 5754060789 6723766163 6797323319 6987813059 5611957265 4332684673 Glutamine 2307798517 3694878322 2084907789 2549875627 3056405943 1878987195 2102696398 1906646798 1948018269 188395109 2283606161 2293639102 1992135764 1815257463 215533709 2587218177 2253630748 2131105706 2263987244 2291299415 2412281939 2410975722 3023847321 1685868497 313951709 2490246755 1942286427 3388718234 2777333736 2036925488 2501866361 2011740744 1519395738 1838499245 4714819646 2628434521 2524430005 2729127374 2719928644 2433641576 2028172882 2113162711 1740538674 166635321 Glutamine (isotope) 9905673167 853215625 9241219253 8963397265 9717834895 9234837643 8463174315 8533012968 9075639518 8078029854 8889460664 8567143292 8536522047 7723033844 9240096452 1075481607 9840241568 9839207241 9783617723 9974438375 9218772671 9890006326 1050330556 6844946558 9074789311 8638305433 1131611171 9058852886 9718783443 9238442792 9381392847 8303533593 8688548094 8497615985 7151296176 7719180196 96678444 9764881233 8978135676 1087376513 993541139 1089258503 816190915 7332266856 Threonine-Isothreonine 1595178966 1341487352 1726503005 14193123 151234204 1122206173 1318602581 116967634 1095296266 1112780391 157015131 1534687616 1229153161 1524888712 1346233417 1558752449 1274375113 1419114705 9745291732 109849202 1227048593 1844310182 2084866204 1096639463 2413249983 1354312553 1402187636 1423537359 2002332666 1258199835 1288398578 1239058859 1113451761 1235097033 1820565436 1563169965 1888611555 1651066723 1617206476 1494717836 1065883308 132270265 1262955635 9150241258 Beta-Alanine 155583414 101067512 1651152884 1317977964 1831041614 122754076 1303722759 9839408331 9490320941 1253371906 1624605432 1284050219 1187728177 1169366127 1156851142 1459570121 1272976175 1299042929 1173291324 1151311311 1230829353 1538974361 1652213133 1093415936 1772396028 1590782953 9868603462 1952467017 1617138974 1327832618 1551403616 1503834166 9776535365 878718669 1195928715 148101252 107385229 1342745894 1347940926 1543757355 1434245844 1140605109 1100683142 1061618694 cis-4-Hydroxyproline 5993030118 4548232032 7834434692 8847580315 7374392079 7148659272 8480868258 5564343867 8671001308 8161984549 1238732973 9732420871 540813158 8058948 6174842115 7501091048 9136391769 8300172423 7796887059 7406998539 1271253181 4708914434 1306017962 6277787484 5961606999 1110973038 2972776249 5399629926 469826135 5008633381 6190202613 3144031214 4187483384 3171033251 1429470698 4068654242 5430376358 6004812523 4093916043 1027379559 4866108635 5381103425 5282424504 3224858827 Alanine 6903955321 6428228238 812002229 6692558609 9124672423 5910528347 6386695216 5601889506 6389988976 6712541586 7326310195 5945158825 5825382245 6469150465 6046544139 7120672029 6941861088 7869080801 5395767495 6361331418 6674168681 6372233125 7901674319 3952705002 7708543453 6411049975 7318833372 8800095474 1014288414 7416713359 791243386 5763866417 7180125363 4306474513 6028381976 4822011147 7845033609 106486502 7369733123 9658955972 9214851083 9605074883 6639332446 379155303 Citrulline 1585843669 4548770907 2218456257 1882734147 2741533584 1591538395 1752091088 1279601657 2215088871 1590209582 2793616659 170136273 1931213634 1811528704 1240343052 2113043241 1668408599 171649111 2333169285 2600536265 195948196 1755595622 240971169 123120155 1046805358 1964938514 120941991 148679925 1689546352 1362065533 1372614023 9870599609 1151564226 7945007664 1551231514 1299765402 1158489705 1394028481 1205341107 4754351027 1331672148 1588819734 1271101536 7887244704 Citrulline (isotope) 117456453 5896203077 118675536 1148548593 1245290801 1121313534 9760581478 1169979171 1142429957 1085711721 115143694 1100979867 1132032723 1009358227 1078242391 1081581747 1100544827 1130692349 1134425832 108931904 1099376377 1121150729 1291883366 8187527458 115788937 1123709417 6496086281 1234913962 1252910325 1134336432 1155463502 1044643945 1104943488 1039468989 1089240039 1097530543 1101726533 1147676199 1047139314 1219462329 1200023474 1312321003 1022964658 8334778201 Trimethylglycine 2652414225 1163884265 2645302571 1802827904 2963397634 246850536 3029660376 1858650381 2516019697 1565748904 4037349338 2633822649 2651490118 3065308948 2836752176 344463858 1748383079 1462923886 1569536119 1641668331 1842624141 3103149892 2080358578 183708279 2608486111 2022958368 1153045609 4308397572 2412092887 1241153443 3432990458 3664298687 1132910053 1003334504 2019784201 17892834 191300926 3347762327 2436860648 1865808016 27770661 139946071 1490607729 1362606823 gamma-Aminobutyric acid 3698303874 3027444905 3501189066 2719524739 4344018783 2508704517 3028068149 2479949077 2566907482 3344264602 3618182749 2734630727 2622415495 2832923087 280785332 3547820334 3020304787 3085978916 2886899011 2750985287 2833700467 3532912178 4071664146 230416816 3127629229 394800444 2467740165 4140784361 3933690004 286787466 3479660614 258684749 2323970057 2044433323 2973671405 3197402842 2720269498 3035643286 3069813241 3867748097 2842993577 2961839162 2844009385 2121298846 C0 (isotope) 4675929002 4938565359 482788535 4871924988 5381880478 4888935375 4477929284 4699034543 4932997819 4575828225 4775960571 4603454215 4731760822 4470189073 4751718672 4795566228 4723527016 4906187672 4914675391 4909075907 4776399749 538873805 5414610569 376748374 4921940376 5131089574 5267559797 5040737141 5235022816 4651027347 47287713 4646884384 4569240769 440714288 4809125773 4780910356 4865402482 4781275085 4496554982 561161175 5238761624 572596481 469739516 3897810762 Carnitine 4352452406 3521398535 4369301878 3805883089 4346655913 3612089423 4186948972 3467781676 3716756888 3734842802 430826942 4064407939 3608189915 3927460468 3889185866 46328811 382551692 3569849988 3829181318 3738967174 3701357855 459941278 4456047544 3347923613 4986259033 4339111181 3742551616 5031560787 4588909987 4366347035 4478410841 3923902199 341712386 3670923389 3646931224 3882309656 4974034021 44933436 4586554285 5219861233 4512758931 4846925323 4229608195 345559301 Proline 255397565 2536660205 2689280324 2307296359 3617612214 1929204091 2272538516 2023734908 1980347013 2337477192 3118015694 1970617185 1877052873 2448438576 1927047501 2759111015 2344621116 277991172 1831460326 2006830053 2174602171 3322696787 3127091155 2189952497 3689110408 2828630619 2608500582 3295369911 3898380473 2576106103 3676134097 281078547 2482769115 1832274135 4022039104 3847151815 2418511035 2897469497 2593602731 35973972 2885613077 2740571774 2799822972 2435514229 Creatine 5024752777 4529411747 5236246272 4797953527 6117354614 4699128425 4985309618 432349015 4606908573 4597455489 5140822129 4933759414 4658038392 4555427834 487938394 5245925526 4831980018 4905545645 4954715081 4623758698 500614818 6086232903 684873731 4820238783 7200509141 5993112867 5440646862 5352965124 5378603226 6116801329 5534125464 4800625109 4749573499 5035136152 4879409052 5337619637 575857475 5748137098 562280615 632912124 573054476 6112991992 5590089079 5272127922 Pipecolic acid 1366159204 5517978036 1474490562 1546063871 1651813008 1110147771 1329246345 1159874581 1097763931 1273201446 1789385454 1304370886 10047671 1349864883 1247938578 1415761112 1588551792 1419317982 1320109045 1014440545 176752129 1106439854 2362689461 1576330057 4520339855 1974945376 1974092449 1535976251 1457090331 3068342303 1641665794 1238162424 1833201091 1332047653 37956372 1736275359 1372617511 1380988255 1562194692 2940902589 1670904833 2475150974 2668224623 2022457456 Cystine 5707234689 2961168153 8691814415 5369374302 2154362229 21939675 7241051831 1011778077 1348007227 17370295 2496665917 1126317 9594965 1184284731 1288767 1064551 1660044962 533513 13870345 10509605 1094630808 1754723 1301121 9449255 3990747692 594188 6930620841 1234705077 1328090109 20853665 188036533 5092730769 3350069547 581802 3275562154 2139083101 7015284257 832467 13859605 9985435 5394855 7979235 1022088 1249429308 Cystathionine 4181841944 5047484569 5047847856 4750475388 3686651536 2415371619 3393985587 320765795 2085354081 313296565 4820494378 37713423 2443723973 2580070124 243581665 29583955 2532197063 25190972 20298194 2975151975 2913912554 6108253409 697825005 32969076 29459925 5991211718 2163939235 5450684271 9671108241 347554345 7257569134 1026277692 2566059369 44108929 76601798 6623206821 3950845084 377710245 3753370736 5463448 192627155 6322271185 4404419116 4043721653 Valine (isotope) 4174128674 4317462664 4744431236 4257950209 4113510266 4034008856 39800115 3749273833 3828933717 3710577882 3921902529 3670705035 3735854324 3329335059 3546228185 3633084797 3791482746 3674255677 3367959906 3484391557 3600946747 4352250208 5318321351 4027222492 4896819087 5096882282 4096357494 4086713452 4697593099 4052171797 4219976006 5136359545 3656486465 3570846258 3648402257 3900220453 3755876716 37937366 3262140953 4772146733 4360883988 4782366257 5595819211 4506914325 Valine 2241058649 2459433567 2746678428 1710988392 324659841 1975727185 2303604341 1935335111 1771323725 2044814308 2690943496 1458806924 1875308921 1951746619 1781159981 2249884684 1945413984 1829535138 1397178625 1899706002 1421818514 3496798041 2807656118 2337943455 5586603735 3089958803 231413275 2781128101 3010926362 2827087445 3558945281 5725580769 2173332021 1947024268 3324309965 3709972038 2444209058 2681158748 2792943412 2876424993 2458442341 2073278467 3629817335 3740593489 CAR(2:0) 2089026759 1853898941 2011912036 1702966349 2375046237 2320979285 2104599152 1581891618 196034242 1639541495 2440076649 1906893766 1662803802 2070295457 1646701586 2266076757 1583858875 1129643154 1763671689 1455301773 1556881155 2321256087 2302318169 2200359828 319896194 2726964561 1579002251 2543260582 1993843676 2926089558 2676444889 1043178449 1510415685 2555494769 1980398576 2613069341 2689724883 1946893882 2178668978 247094855 2270158169 1716121968 2914647058 2993078314 Methionine 1101334517 1487374938 121003201 1040524089 103909215 7865409705 9752784945 8270514253 9141729444 1038586549 1112522663 1029358018 70223869 9042950576 8363471368 1093824007 8875805722 9081666925 6969402469 75011748 85259704 1142838111 1582617141 1026953779 5588997213 1204167577 5363169173 1025732298 1216049719 7782870739 103659673 3333293846 7372610263 7595739035 7413312301 5526974588 1054949211 1077732068 7437670086 1392999086 1005773109 1381598626 1473576588 5865022869 Tyrosine 2272353976 4188984 1911169367 2069383704 1888054535 138159325 1675076347 1606570821 227298933 2023886523 2597153014 1624432714 1206777899 1868246826 1454043056 2152422036 1647962337 1929265473 1417240405 1892538579 1803783031 1360379699 3114316214 1864764365 1934464115 2018309406 114833343 266972806 3618357736 2172605892 2549246278 2725025 1750193122 1329220857 3281861565 1093546532 2001114093 3725703618 1686921242 3967000115 1806672946 2884329543 3397778155 1893005633 Isoleucine (isotope) 3018690451 2987011352 32374767 2948019666 2795694183 2850711237 2800651904 2728498876 2666832932 2555533136 2719670693 2551262636 2614378422 2361158211 2384104809 2463450021 2435443379 2355465677 2335105747 2450043763 2412086596 3114709154 3437999416 2734724604 3137660587 3329711346 2815784173 299089942 3381207467 2804249853 3068507666 2719432267 2671482671 2531856825 2581617276 2784538679 2655007852 2532425765 2277238301 3152973793 2855113697 3141995062 3590678265 3212684372 Leu-Ile 4031411215 4621495792 4205467164 3406600877 5430320777 3600713792 4006389275 2860506009 291240125 4053552294 4212601615 3030151456 3105302903 3419566027 2831485512 4203217055 3723684084 3077621551 2965496733 3258733084 2837893407 5046103435 470266214 3452625028 6980899338 8970198638 3832476532 4738148154 4560275247 44932705 7546522546 4277564944 36375594 334619544 5655012518 7816646636 4472561814 3667226931 3404314804 4300922455 4204818107 4616440497 6049554708 609251417 CAR(3:0) 1215824151 4653395539 1480360338 9860170967 8130433862 7552002308 1454228306 5102685635 6694555328 5851676928 6785993789 9034491312 5560815547 7155172962 7358222692 86459275 3692461077 7266027692 3843689183 1070995026 9073120604 1096042946 5599260186 12726558 9722772813 1396720689 49198 4803643147 8391638391 614649321 5421025731 3373547423 3240111645 2407168131 484323255 3881958031 6073916879 7119352923 6578223385 6351556896 6403882795 7621231204 6083964333 503193823 Pyroglutamic acid 1850154184 2876551204 1881580762 2110844071 2161627838 1603107869 1827476289 1623274276 1657343918 1656121239 1914822354 1854647165 1769975293 1648550582 1413861303 1730959072 1572566058 1481620241 1474061664 1538372828 1572071836 1855031583 2329186935 1939549706 2596781908 2205677886 1379026624 2324326485 2137073486 1718332721 2100916867 1744889795 1429310907 1496575559 3517507887 2308500401 1752020194 1846633409 177300062 180704321 1535108738 1563269221 1752935565 1865558068 Phenylalanine (isotope) 1405044151 1399660047 1440217688 1413772295 1348539016 1366675488 1269813241 1256609419 127309478 1201904024 1327070617 1198858572 1300852472 1099324496 1206571398 1183365766 1178003406 1160660039 1113636348 1208718745 1270405625 140270521 1537924869 1392589862 1489055727 150347264 1404634233 1461904638 1516485756 1414959994 1440877002 1212051309 1244696469 1169981801 1214537662 1301494388 1353069648 1233424697 1154064576 1498899977 1292171075 1410678546 1463385966 1416413006 Phenylalanine 8522295164 1089000629 7604783286 6783322827 7681104723 5571283432 6844063445 6182399314 5364496096 7069057456 7611709221 5895721996 5024086957 6923596316 5897598554 7518681291 6199708372 7563471764 4268240723 5731783012 5835472923 6885479744 1022110969 7151350511 6456626394 8660842649 6850814594 7411890335 9406753886 6575230857 7721519179 3992370108 667958396 5794465899 1143737113 5418996138 7099956061 6684268527 5947203275 9135597879 6435885406 7566311397 7052105181 499429117 Aspartic acid 1237218789 118933367 1298829688 1083558057 1244502447 1114517382 125414131 9928300069 106418592 1072870421 1160160357 1106348578 1013363746 1082276132 9944062036 1075972078 9589089564 8840299288 8431584592 8603011368 9397877837 1035573047 1512216702 11275162 9616937871 1245356049 8873665415 9005900275 1034453518 9193948035 8582597602 9791950444 7474919898 7867982561 7291948811 9804438703 7547170774 7581336886 7261668592 8952669346 7236473181 7995609041 994775779 8037920673 CAR(4:0) 9116374581 3429980848 2230765409 9740205304 5916325041 7695571315 1076570248 1443839996 7069021366 4516469785 7413060786 8759119903 8286448615 7313773769 8884100897 8502210286 7593700663 5461328791 7713346227 1077633415 1142355664 768662469 6290620248 909426043 2071709373 1394112132 747690585 4205641793 1364586228 1127341381 5748711759 3078801015 5945507976 7855511115 9904226416 4875196276 10603166 1038057642 1033733638 5994973821 8731469606 8363425984 9260483864 1164787586 Tryptophan 9288592729 1985643834 1038576642 6115140191 9911597845 8748455446 7704812095 9974930555 7594930386 9861211663 8681982845 4609126961 8641523357 7287277975 1000145404 7801278152 8720100913 9048604214 6341453053 8712156249 6243343218 1182878989 869135685 8452431992 6439941267 1193071282 7412304266 9398722966 137916645 8510221837 8001835841 4010111021 1001312094 6632720626 1251594811 5342797546 9070311907 1219726878 660553529 1369875157 8657263837 108743459 1026877549 580872869 Glutamic acid 3648975968 3701872273 3798522129 3649660332 3812383923 3373444383 3602252335 3210561867 3300013626 3183142613 3399315384 3272813686 3093008602 3098769669 3006038867 3141157765 2885759065 2971047338 2771453964 2764499453 3094718302 3367758075 3863773348 3251916119 347545102 3541542949 3100709907 3172231704 3390715278 3353904667 3171717698 2687410388 2696195238 2505968313 2964278944 2937612329 287926291 3011092738 2736836423 3062405948 2756544411 2699668183 3015829644 2921455188 N,N-dimethylphenylalanine (internal standard) 1639346759 1761336327 1710299348 1824704542 160790176 172216029 1589736525 1615263641 1672875011 15834845 1582458188 1500270793 1519979128 1384587287 1403955232 1446348971 1513724618 1452057144 1449713052 1365505711 1234353116 1587583569 1638009013 1473613247 1612814874 1505231103 1821643223 1867925559 1889629438 1820902122 1791424005 1744490109 1726467573 1614070295 1644273268 1494186193 1533362915 1562112982 136131389 1727251924 1583316301 1651719447 1510960626 1526895948 Aminoadipic acid 8044864928 3304776075 8932122556 7171536049 6775827597 6324160933 6559738627 6007639523 4318095197 6808194701 5815251324 6666220924 6036104621 629699065 652838691 5334378364 582939946 5386158136 1783957943 4683011743 6679347735 7066075266 9038913187 6401773397 3240922189 8743852529 330981419 1506425501 4510471563 2540031468 4563389948 7267482365 2789234931 1486067589 1880932451 429699911 1447857995 3347659872 2650321961 3120714002 2004876547 482766847 2928669177 682578556 CAR(4:0(3Me)) 1361372479 1509323151 1744706088 1051996713 2213266176 2094007412 1681763692 1306714177 1259543611 1148454071 1730394927 123471616 5186371914 124414999 1442894535 1362716341 1139352669 9591933054 1221038607 1811981716 907147152 2530541308 1418941626 1603486308 2853312747 2038471796 9558166592 1456701443 1069648664 1111167026 201340577 1266274199 5805036853 1020703347 844109322 1208806499 1472252267 1038638005 1016801936 9082830115 72518105 7499509054 810375585 220636995 CAR(6:0) 563145 1150753 1599125 75783 8432433841 6512490769 1380415154 4221376923 4412861538 6105338462 8768525043 9450865 866583995 8274417585 7880800385 2072975 103628 371535 7932065 9894684987 1069687 8291710769 7214465385 6865242308 77947 1768685231 320955 1993392308 2323915 8480148077 295185 3344730769 109351 1992445 1982976923 1177082885 472908 7714135 4715205531 4833038462 8349057692 6524545769 7222234685 3029819615 C8 (isotope) 1741657058 1805222 1722153082 1780171686 174163901 189290122 1739332956 1636790701 1720738809 1626728934 1751284775 1651376931 168562952 1560182808 1456621739 1566729714 1515106136 1530607199 1631493002 1507407535 144925578 1813146211 1840217448 186846396 164343442 1693521206 1614282906 1817734673 1864526664 1813944683 1707497864 176881014 1670918772 1627844023 1688801927 1639256184 1501832475 1532555571 1384767208 1824608153 1821924156 175195881 1800761622 1728512035 CAR(8:0) 1516230631 1466317876 1404389093 1533508434 1377724001 1644185622 141798603 1327184068 1483255996 1430022397 1490245594 138623335 1356767868 1330340426 12739612 1327630187 1550452278 1301501629 1332013416 1216235704 1258746079 1739746446 162968387 1569346699 1387722371 1547927927 12764111 1467039365 1556363433 1450458652 1685983869 1458012312 1425125435 141492645 1336182511 1450745414 12458252 1238911644 1161284332 1479580054 1571740451 1550378804 1659849812 1629236818 N-Acetylaspartic acid 2115541925 2154889323 2172522807 2068982405 2307727932 20490996 2110985452 1909514832 1917572873 1929453272 2008813803 1941201878 186850288 18289059 1769671573 179791197 168090513 1776820043 1656210695 1672884878 1637727057 2003006522 205052401 1933956166 184729071 1846924716 1981702006 2208068729 2153680635 2061410268 2086103648 1993982085 1794208955 1729642754 2008722701 202023677 1776375015 1936815956 1733584357 1915258378 1751810849 1776397933 1851589864 1926498235 N-acetylglutamic acid 1884483626 2261197387 2400966596 2242173688 2162861886 1847481254 1920183965 1942889649 1854175217 2087069726 2259237123 1798292389 183648942 1808892313 1638752815 1723731126 1699435243 1815054817 1574330432 1701321569 1806863635 215622548 2386593367 2075779368 2294259441 2553675741 2513432016 230007792 2400193397 3181735114 2499250745 1399674294 257221237 1996974347 2575960099 2286672073 21180796 1969393718 1700246447 2830370694 2469559851 2515130644 2940804562 25329785 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name PubChem ID Taurine 1123 Ornithine 6262 Histidine 6274 3-Methylhistidine 64969 Lysine (isotope) Lysine 5962 1-Methylhistidine 7020397 Arginine 28782 Arginine (isotope) Glycine 5257127 Asparagine 6267 Serine 5951 Asparagine (isotope) Glutamine 5961 Glutamine (isotope) Threonine-Isothreonine 6288 Beta-Alanine 239 cis-4-Hydroxyproline 440015 Alanine 5950 Citrulline 6992098 Citrulline (isotope) Trimethylglycine 248 gamma-Aminobutyric acid 119 C0 (isotope) Carnitine 10917 Proline 145742 Creatine 586 Pipecolic acid 25200477 Cystine Cystathionine 834 Valine (isotope) Valine 6287 CAR(2:0) 10917 Methionine 5255805 Tyrosine 6057 Isoleucine (isotope) Leu-Ile 435718 CAR(3:0) 10917 Pyroglutamic acid 7405 Phenylalanine (isotope) Phenylalanine 6140 Aspartic acid 70701347 CAR(4:0) 264 Tryptophan 6305 Glutamic acid 33032 N,N-dimethylphenylalanine (internal standard) Aminoadipic acid 469 CAR(4:0(3Me)) 6426851 CAR(6:0) 10917 C8 (isotope) CAR(8:0) 379 N-Acetylaspartic acid 65065 N-acetylglutamic acid 70914 METABOLITES_END #END