#METABOLOMICS WORKBENCH Karin_20200911_054850_mwtab.txt DATATRACK_ID:2167 STUDY_ID:ST001485 ANALYSIS_ID:AN002462 PROJECT_ID:000000 VERSION 1 CREATED_ON September 15, 2020, 12:35 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 - V) ST:STUDY_SUMMARY Targeted LC-MS/MS analysis of amino acids and acylcarnitines in Ndufs4 KO and WT ST:STUDY_SUMMARY mouse cerebellum (CB) 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_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 - CB1 3 (E3) Genotype:WT RAW_FILE_NAME=CB1 3 (E3).d SUBJECT_SAMPLE_FACTORS - CB1 6 (E6) Genotype:WT RAW_FILE_NAME=CB1 6 (E6).d SUBJECT_SAMPLE_FACTORS - CB1 7 (7) Genotype:WT RAW_FILE_NAME=CB1 7 (7).d SUBJECT_SAMPLE_FACTORS - CB1 8 (8) Genotype:WT RAW_FILE_NAME=CB1 8 (8).d SUBJECT_SAMPLE_FACTORS - CB1 10 (9) Genotype:WT RAW_FILE_NAME=CB1 10 (9).d SUBJECT_SAMPLE_FACTORS - CB1 11 (11) Genotype:WT RAW_FILE_NAME=CB1 11 (11).d SUBJECT_SAMPLE_FACTORS - CB1 13 (12) Genotype:WT RAW_FILE_NAME=CB1 13 (12).d SUBJECT_SAMPLE_FACTORS - CB1 14 (13) Genotype:WT RAW_FILE_NAME=CB1 14 (13).d SUBJECT_SAMPLE_FACTORS - CB1 17 (17) Genotype:WT RAW_FILE_NAME=CB1 17 (17).d SUBJECT_SAMPLE_FACTORS - CB1 18 (18) Genotype:WT RAW_FILE_NAME=CB1 18 (18).d SUBJECT_SAMPLE_FACTORS - CB1 20 (20) Genotype:WT RAW_FILE_NAME=CB1 20 (20).d SUBJECT_SAMPLE_FACTORS - CB1 22 (22) Genotype:WT RAW_FILE_NAME=CB1 22 (22).d SUBJECT_SAMPLE_FACTORS - CB1 23 (23) Genotype:WT RAW_FILE_NAME=CB1 23 (23).d SUBJECT_SAMPLE_FACTORS - CB2 25 (25) Genotype:WT RAW_FILE_NAME=CB2 25 (25).d SUBJECT_SAMPLE_FACTORS - CB2 26 (26) Genotype:WT RAW_FILE_NAME=CB2 26 (26).d SUBJECT_SAMPLE_FACTORS - CB2 28 (28) Genotype:WT RAW_FILE_NAME=CB2 28 (28).d SUBJECT_SAMPLE_FACTORS - CB2 30 (30) Genotype:WT RAW_FILE_NAME=CB2 30 (30).d SUBJECT_SAMPLE_FACTORS - CB2 34 (31) Genotype:WT RAW_FILE_NAME=CB2 34 (31).d SUBJECT_SAMPLE_FACTORS - CB2 36 (37) Genotype:WT RAW_FILE_NAME=CB2 36 (37).d SUBJECT_SAMPLE_FACTORS - CB2 39 (39) Genotype:WT RAW_FILE_NAME=CB2 39 (39).d SUBJECT_SAMPLE_FACTORS - CB2 42 (40) Genotype:WT RAW_FILE_NAME=CB2 42 (40).d SUBJECT_SAMPLE_FACTORS - CB2 43 (1) Genotype:WT RAW_FILE_NAME=CB2 43 (1).d SUBJECT_SAMPLE_FACTORS - CB2 44 (2) Genotype:WT RAW_FILE_NAME=CB2 44 (2).d SUBJECT_SAMPLE_FACTORS - CB2 46 (4) Genotype:WT RAW_FILE_NAME=CB2 46 (4).d SUBJECT_SAMPLE_FACTORS - CB2 47 (5) Genotype:WT RAW_FILE_NAME=CB2 47 (5).d SUBJECT_SAMPLE_FACTORS - CB1 1 (E1) Genotype:KO RAW_FILE_NAME=CB1 1 (E1).d SUBJECT_SAMPLE_FACTORS - CB1 2 (E2) Genotype:KO RAW_FILE_NAME=CB1 2 (E2).d SUBJECT_SAMPLE_FACTORS - CB1 4 (E4) Genotype:KO RAW_FILE_NAME=CB1 4 (E4).d SUBJECT_SAMPLE_FACTORS - CB1 5 (E5) Genotype:KO RAW_FILE_NAME=CB1 5 (E5).d SUBJECT_SAMPLE_FACTORS - CB1 9 (10) Genotype:KO RAW_FILE_NAME=CB1 9 (10).d SUBJECT_SAMPLE_FACTORS - CB1 12 (14) Genotype:KO RAW_FILE_NAME=CB1 12 (14).d SUBJECT_SAMPLE_FACTORS - CB1 15 (15) Genotype:KO RAW_FILE_NAME=CB1 15 (15).d SUBJECT_SAMPLE_FACTORS - CB1 16 (16) Genotype:KO RAW_FILE_NAME=CB1 16 (16).d SUBJECT_SAMPLE_FACTORS - CB1 19 (19) Genotype:KO RAW_FILE_NAME=CB1 19 (19).d SUBJECT_SAMPLE_FACTORS - CB1 21 (21) Genotype:KO RAW_FILE_NAME=CB1 21 (21).d SUBJECT_SAMPLE_FACTORS - CB1 24 (24) Genotype:KO RAW_FILE_NAME=CB1 24 (24).d SUBJECT_SAMPLE_FACTORS - CB2 27 (27) Genotype:KO RAW_FILE_NAME=CB2 27 (27).d SUBJECT_SAMPLE_FACTORS - CB2 29 (29) Genotype:KO RAW_FILE_NAME=CB2 29 (29).d SUBJECT_SAMPLE_FACTORS - CB2 31 (34) Genotype:KO RAW_FILE_NAME=CB2 31 (34).d SUBJECT_SAMPLE_FACTORS - CB2 32 (32) Genotype:KO RAW_FILE_NAME=CB2 32 (32).d SUBJECT_SAMPLE_FACTORS - CB2 33 (33) Genotype:KO RAW_FILE_NAME=CB2 33 (33).d SUBJECT_SAMPLE_FACTORS - CB2 35 (35) Genotype:KO RAW_FILE_NAME=CB2 35 (35).d SUBJECT_SAMPLE_FACTORS - CB2 37 (36) Genotype:KO RAW_FILE_NAME=CB2 37 (36).d SUBJECT_SAMPLE_FACTORS - CB2 38 (38) Genotype:KO RAW_FILE_NAME=CB2 38 (38).d SUBJECT_SAMPLE_FACTORS - CB2 40 (41) Genotype:KO RAW_FILE_NAME=CB2 40 (41).d SUBJECT_SAMPLE_FACTORS - CB2 41 (42) Genotype:KO RAW_FILE_NAME=CB2 41 (42).d SUBJECT_SAMPLE_FACTORS - CB2 45 (3) Genotype:KO RAW_FILE_NAME=CB2 45 (3).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. 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 CB1 3 (E3) CB1 6 (E6) CB1 7 (7) CB1 8 (8) CB1 10 (9) CB1 11 (11) CB1 13 (12) CB1 14 (13) CB1 17 (17) CB1 18 (18) CB1 20 (20) CB1 22 (22) CB1 23 (23) CB2 25 (25) CB2 26 (26) CB2 28 (28) CB2 30 (30) CB2 34 (31) CB2 36 (37) CB2 39 (39) CB2 42 (40) CB2 43 (1) CB2 44 (2) CB2 46 (4) CB2 47 (5) CB1 1 (E1) CB1 2 (E2) CB1 4 (E4) CB1 5 (E5) CB1 9 (10) CB1 12 (14) CB1 15 (15) CB1 16 (16) CB1 19 (19) CB1 21 (21) CB1 24 (24) CB2 27 (27) CB2 29 (29) CB2 31 (34) CB2 32 (32) CB2 33 (33) CB2 35 (35) CB2 37 (36) CB2 38 (38) CB2 40 (41) CB2 41 (42) CB2 45 (3) 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: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 Taurine 8821999985 8265094 7592820631 72719535 7050765443 8682189148 7467522 7589197 7984596116 7757693 8449346 7566896 103096615 5143606 6423862234 6012278 6130316042 63409705 6991362 6664578174 6579819 5914066374 5787690282 71938105 5148926816 9669238 9176879858 737863826 1083490487 9804201 102450835 9439779463 7479798 6979373 8003329 8624943 6950133 69298235 65836925 7699868 6868779 7030631 88783385 54685525 6964330231 5685912 80730935 Ornithine 11208855 7713211332 1445244 10687875 7855715 628003296 9614361471 88416497 11265165 123598246 9686652545 898173 13448665 5806512932 7672012292 8975722272 1113476 7353772076 8622945 1088882769 9876941138 101294 9657421525 4880446538 1095231656 978773 10839335 1211628882 1198311635 9324905 1106555 1122978 801008 6270083923 10772975 13075755 7192205 644691 4960225 590272 9172835 8106149436 713833 538097 5064569591 6261440409 1011601 Histidine 84889086 8061992349 7335624527 766520264 6310148 620536035 1025327765 661820265 655824685 8153543583 7520465 78047688 9763371776 7307156 5710925251 508023635 7444431783 482666275 6525304589 7165699692 640621375 55781392 4998718496 6748615595 793257755 656389625 1017051251 794184005 1027633394 8232114891 57202996 4454317514 8043801822 6051900771 109836122 5514293554 6392066253 8293261228 5643688645 5257413787 7317283948 59711014 5370372571 6912941 6897031807 368737203 3592963241 3-Methylhistidine 17547785 222072 13194215 14709405 176989 20347535 2652379 1053717534 1813414 16497195 1424422587 178673 19483575 1170665952 14552285 1398268 17659385 890831 1262309561 18316005 15509005 1353160912 9115205 1448013 1209638 2459459439 1608875 2079185 19851325 3585901 1723446793 740215 3613363 2072711 159957 16214665 1468025363 21942395 1695395 1521846 28131715 2629324614 18660665 1547849115 2303524 1468306727 1069343738 Lysine (isotope) 20386117 18550199 15983152 165913165 17759904 1482897 21609063 18201236 173953125 1817621896 17560647 1670248488 22124548 151743555 1562251693 1638443492 1560093703 1203244395 13728642 128294655 1422038116 137809135 125159595 1348797528 12124225 19235641 166684861 182999915 1895406077 183756225 1716104977 1926355 17707319 16582334 156751285 21112449 1646117584 1244589908 1405065344 155484925 14237151 1212947709 1317773389 14401215 1433219847 1360519947 1363763031 Lysine 5809321936 4710580354 53554777 428064919 36712323 39461969 6058761717 453797705 5345910975 590282575 4185950778 4520450177 6121543564 412652645 4226869757 3587360224 5445897611 291806935 37083378 3763359993 4397940421 3198831348 3123119829 4067330784 3206540166 3884869502 6491949635 492253285 5654962819 4935444304 6001666741 653319425 3761023923 2824294552 5307650425 6914748335 4846247858 5121719762 2996367919 459217174 3923240716 3468629645 3074148894 3482668712 3806123035 4855981909 4985369354 1-Methylhistidine 1283922089 13259312 106584205 85882055 14872429 115078735 12575625 7814309 140949595 13944745 87615425 9813527987 12161562 7222284 65987615 80418105 9695344 44540065 39761575 101925991 900667 80686905 6170595 130354505 11168362 12077419 61692995 11124186 82140385 206605235 94707525 22783585 1557337592 59432995 5020891 810059 5700647082 4621501 530014 28997095 6159368 123998365 6876021938 111329095 91149695 4761118 43849635 Arginine 5921278719 50820813 54698968 43921634 40730555 4613430842 5336061661 4891588576 484607605 499120115 4409565714 33483176 582606275 3933977292 4466162351 440776415 4635620851 3878799069 342731913 4008985 4896303497 3546807553 3852564212 3497059423 3183642235 3494249398 437471105 4140946766 5164209435 397874495 387934415 4081665717 39570197 34319465 387515835 414482505 3329142142 3874041625 3202885686 3757070356 367886199 3453749219 326595303 3429678545 3241366303 3086459528 285325947 Arginine (isotope) 38634478 390026295 32093545 3178633167 346207675 31565702 4401858 366095695 33072425 36013991 3103501556 31396345 42486696 305441545 3080068593 2957284568 2963362713 23456313 254237155 24339405 2825656839 2768250722 2593841459 26605842 2466388222 3358076135 34244532 37139524 3637814537 376054505 326169955 399354515 3497837 309010775 29553555 35962765 3146736705 254905365 2718333569 30316164 270361845 251812535 2531488156 2850490341 2782416978 252783232 2799660672 Glycine 163820035 1311783848 120917298 1261265141 1153239415 1357352344 1267717425 1201481075 1387681295 137294878 1496895622 1397564335 166505685 8135555616 8151400061 7512776586 76632447 719584605 8238517 837325985 9934767 639320375 75475352 8890289347 8300807985 1306250171 1069087945 1243180722 118852593 1473498857 1242822919 114852583 113281182 97938508 1163367244 1227828725 73179428 7443936322 666337275 853926115 76965819 83659359 732071885 682325955 892401095 76726949 78119806 Asparagine 1432441539 14031571 12341095 116996991 1206489219 12426285 1391211703 12866707 131863813 1509386701 1178740302 1315974738 1673039666 9259265974 9940806 8968562225 91725665 8863273 1036696693 10651941 1330152404 8643590531 801472028 1090181855 114586515 9281619914 107621235 9495163783 125000425 1001932877 85490025 6847007438 95368225 7196924 10936765 80572625 70807035 8962497877 5733789021 7298209 79027245 8262027387 73998345 7400396379 7863644319 5786802448 556493 Serine 2440296975 2092634345 1889435308 1779052747 1765736722 189771153 2304997152 1532988511 2076860195 2288823095 227870764 2119462805 266021264 15852668 1554321722 1395235832 1430705406 9736491485 1638824051 156482047 1622637147 1180784543 1231229304 1672727608 1310422506 1257552683 2086668953 1092675231 165677447 1387357726 1737306966 1781502419 111384175 1212384187 2233407269 1906204195 9682166161 133128074 930572408 1128330481 9436638729 1206354809 9754623015 8799607845 1061573614 1259246506 1159224609 Asparagine (isotope) 3118184281 2971782268 28267714 280698155 315102115 2673013866 33859011 311286645 310103481 3167488501 3244509787 30095917 37515762 2218803614 218187025 229955739 22477781 21889529 2397283883 2049395 24100849 20075717 20331074 2227314762 2247138969 3206354744 29800 2846620439 2981093692 334209935 295121925 32259952 307631675 2992924954 2982808752 34381173 22660231 22078665 22380852 231828555 22631347 215271765 22283896 25968387 228354245 2263265042 223291265 Glutamine 1722899382 1459309045 1836393131 1496591486 1506871483 1389057305 1739160106 1411354923 1496812151 1737589934 1612540071 1597476767 1802364422 1200955773 1250076111 1168713493 1140818381 1082926793 1151925886 1206516276 1289366223 1110486382 1133387021 1365825313 1913163467 145087848 2153488819 1174238464 1806500475 1580694613 1448516516 1500472931 1176266646 1228823364 344681503 1739621714 1219106284 1302619793 9360244429 1221576948 1347466144 1069575844 1004768881 1036648568 1050936245 1088852918 113231399 Glutamine (isotope) 528635025 51172747 46294407 4620867248 5501655202 437103315 575745215 5286986557 485893275 50420417 52715098 50032446 60466023 4133417268 390092885 3928808641 403620275 3676314136 4046699485 3399670177 3948410065 363091795 354691995 3698144359 35155838 5427393185 499512665 53335419 4908194159 53641595 4777164533 531342925 50217184 53117613 429309945 5062549035 4030171293 3727397824 3976488434 4008879652 404990385 37987486 3902653871 4521449972 385136964 38870339 3929763533 Threonine-Isothreonine 1342040905 1264079055 1196257165 931469945 953128345 1075691025 134752775 993770335 1137195135 1377129755 1264524835 1153189295 166969922 886673545 9337575396 784189605 873000405 582033585 1068922095 997372235 1080337722 635716225 730577805 914602405 92603596 117341159 1563187155 90915872 1413385515 134931479 1009823075 1245777885 94152898 911309255 180315474 131841506 897623285 100667056 68295101 94402951 88668513 79143573 851970965 69352126 846834085 906215615 951753345 Beta-Alanine 1018791367 7241769 85572595 6274549 76044265 79797245 8062345542 75973955 8583854517 8683074299 9115956982 65937245 1063934334 5677511574 6577473284 6381445855 5642859169 5769863723 5411183159 6412692 7774499 463835 56539795 6565326975 65739585 7711412374 7245751674 6286350439 8294155317 1047792751 7748459633 8824064421 5751609923 6084148472 78549615 7928594692 460859509 5358215 4252833094 597541831 5598005864 5592187564 5698610572 4969348983 6792537 6272312031 780807 cis-4-Hydroxyproline 40554565 5409053 55031565 2784185343 3985433208 3680677837 43706515 5210619335 5497203 6549766142 3321152496 3175938 5439427 2447373891 32243975 33015735 31206 3259142555 1168806557 3763840087 4851538884 27629255 4221236131 4816751 2097207 17855755 19352995 37291315 26967795 28787455 2174942 132517174 258235691 13498465 1039064 2298127 25565665 2106665898 1526177098 1494963 1534163944 3136701 1956369 22484275 2987565795 1279277644 1527174809 Alanine 3259787135 2853375886 2358125589 2164710055 2014930573 2423803196 2276864283 2100537707 2698051512 2612750745 2627571424 2358676853 3439409947 1380227935 1850570089 1595523886 1992535486 1306693778 1730654023 1646013422 2043412332 1487077854 1762489138 1827768447 1403971882 3751758234 3114446352 4928120067 3939024497 3953862639 3666893965 2246914575 389485698 2246787625 2779417223 2645569021 2220537439 2590284649 1804555072 2182941661 2937106355 2329265567 2321994075 2535069305 2448722252 1823164751 1997695877 Citrulline 28889784 28101159 3205942466 182398115 1969722573 21614698 270806175 2910342036 273107 2806517749 268344555 2130798761 32524732 1371640358 1930825312 1768799536 18188669 19750131 18044071 1896061963 2034169154 15056577 22133901 2167250565 201176345 2419343188 237590315 2650851893 24061437 3194396292 2052628739 16017487 250668905 142024865 23581389 2219413438 1510468051 1711649286 10972694 1351784384 1876778892 1697508529 155958335 1794591563 200061975 16680094 1862653622 Citrulline (isotope) 6540749203 609565947 5878604932 556479605 6316362387 5447105742 704299728 6712245785 6335233117 6482974364 6649012947 65745157 8041197333 4513701682 433135852 45472624 4557689756 397994931 4777741633 4083750336 5028657476 3790722904 4042484086 4499267381 4492892708 6758970796 6379994348 6702319228 6330604526 6730674324 6139727332 6638095058 6156850589 6073059122 61912739 6786096859 4693438887 4176591773 4554719438 4568976058 4684317512 421245236 4502712916 5119541852 4261428476 4501614358 4411123283 Trimethylglycine 473743265 31624811 3016763738 3157913873 4593713062 4320605 43895373 377232531 3210814663 4132766487 437878775 3997175014 5784380763 3878694986 2890196232 2843393936 217475538 2181679486 254288595 216554837 3684283807 1879403679 2026233409 2730740719 9337267714 2103443128 4194800937 3228095567 305236585 2098089156 494130625 3534436021 1359794185 169012185 230111115 3157904414 2792465682 3120389894 2096235778 2865938836 202432375 1800298461 256011855 1635804358 1645056944 2517216285 3457157705 gamma-Aminobutyric acid 1797630959 1656913532 1562661324 128636626 1290003168 145075218 1433224279 1346509047 1779307223 1653713434 1588764622 1262114391 1838399811 1005543204 1116484136 1008590701 1180219287 9986842863 1181950841 1163926122 1319423263 100859445 9337522019 1101583823 9884586056 137975113 1427684394 1254918557 163302473 1432920522 154336027 1364432303 1168022795 9810833254 1258335663 1364371502 9276280202 1139418385 8468796392 1225437552 1151931241 1237075832 1131583374 1045272987 1164356016 1076352412 9285056495 Carnitine (isotope) 2184981537 2157743826 2110894778 211679553 222903339 1979584407 2617130889 2435406469 2292446132 2189763939 2110233122 2097248044 2647729897 1675268263 1593700842 1728648219 16826581 149961046 1597147425 1536922956 1548331569 1526225378 1555829604 1551838424 1657204653 2273239953 2182195913 2405775107 2169376644 2237506797 2109748175 2430909039 2319023164 2213085158 209256952 232826525 1651526105 1522307727 1607245613 155340487 1521389801 1505531721 162735953 1935412508 151755789 1565193455 1590774708 Carnitine 495148627 4367765931 3815864019 3750561837 4320755746 4188261717 425578732 426343369 4227058144 4265386044 4202894179 3709408825 5263858546 2946027687 3365970292 2670503249 2666234312 2686052914 3236022346 281972279 3123987529 2636684024 2278615366 3030282646 2814163625 4245729149 5493369978 4467264209 4601492623 4859842471 5032243635 4493958916 3839381293 357637009 3616851352 5399562237 3620060761 3613059203 2716594902 3520521171 3493143909 3172719362 333586859 3120922178 3368521455 3140879262 3413459834 Proline 8493790589 7594612652 7248784067 7133413139 6578965276 6940133178 7944034542 69414482 7755956936 8721313971 6735981495 6538596471 9165929464 5128848461 592167556 5320596489 672976344 492562622 6081627783 6120999857 6817920738 5030108161 4890238085 6066323133 6673150324 137586576 1003190448 1353247928 1253726638 1406956448 1070165281 8359912745 136398297 9211551797 1028391496 102059157 7916771727 8762279947 7225284922 7530008124 1119783586 8649333952 8465690948 9209255928 9449564707 7557462901 9110191508 Creatine 4900225921 4382678749 4143022216 4021119841 436285017 4025020575 4601966479 4279457206 4348570645 4699233223 4337615313 3940638066 4986910968 2951209627 313904637 2956035 2917818479 2820905519 3333051594 323910072 3391592686 2614055962 2879751982 344410401 2918346548 4691155624 4620347303 3819035371 4723913179 51053485 4589423647 4258875639 3865202971 3699662143 3863362731 4576535208 3108901947 3141931504 2701273306 3267385483 3171725359 316489164 3053638099 2927133213 3236553842 3210405053 3142307839 Pipecolic acid 17206901 1916997345 1484404653 1374711986 1361944283 140616095 1545225969 1504821028 1840571944 1624370502 1581261081 1433824858 1679154862 1093711419 9823886426 1259927965 1145537062 8623652706 7917653595 1081057412 1248205634 7912403618 1407904485 1473506747 3619677141 2758529455 1545112391 28396818 1635166733 531771193 2057014237 1143538497 1889080364 1692507696 5168960269 2007125044 1509250964 1127298903 1147324654 1292516059 1065341628 191518743 1120995461 190767237 1967762012 1686883744 2718769466 Cystine 1505187705 1072862678 8172905 1037384115 1162917898 6401038953 8085557496 6362115 1090111 9865615 13397435 767935 7299405 12539215 16915235 5559515 9969485 1177388154 7059673077 6671071572 1086590538 549495 556426 4264225 782775 8200945 1381677 1398511 7558595 5495535 286732 2496586 6925715 6963555 26360145 19467605 7194895 4828080385 7375125 18693755 527069 1597412 4714545 3535783803 7641435 11035345 4247595 Cystathionine 8710337508 101774279 90207003 5359981111 5656569383 6695292346 126552232 621328285 603162485 756684785 559486525 67793351 818465895 652843 5948149242 54647784 543057695 254821485 3705873 4984748777 58563573 450944185 366339155 519609285 922420555 612051555 88132214 411856145 111967091 8158196059 485185605 634724025 54867779 48130151 1343344525 686803135 606711665 4550302044 36759003 503321605 478193955 423490575 28741833 247555088 441815025 284865345 348918395 Valine (isotope) 2335106597 2488047148 2293605282 211023622 2503995519 2123412976 2858427507 2458644623 2363278012 2262860391 2352220674 2530658431 2611424025 1703020884 1626024242 1858828166 1867840882 1573337308 1773496071 1625005407 1815249319 1401180558 1456060303 158978789 1575272755 2527210389 2379565849 2616943771 2537759197 2548576305 243735466 2556778298 2355153655 2360180855 232723584 2368763869 1728451757 1655026206 1775683363 1734769587 1744500814 1730059363 1690622279 1923246087 1742120606 1793330819 1598518901 Valine 1014366663 1083347096 8329485997 9657687158 8458319011 90905796 1011748631 8139858729 9365417969 1003797372 7292585798 9413661714 1113843204 6006971281 6462383999 6425473501 6961252176 5833815674 8846491096 6408118907 8225701015 5298671763 4682290276 6506630629 6043031506 1560961571 125900192 1337534628 1348977522 2178030119 1459153403 1165645404 162406962 1094910445 1218082944 136413755 9453732055 9875017136 8487117809 1033875179 1055169006 9147575436 9424882327 8269553638 1136608845 1241351293 1264108822 CAR(2:0) 330404673 2825735679 2945027331 303742636 3153357284 304498734 3235307733 2943013455 2825903144 3204513357 3386202508 2726308389 3406341721 1835255807 2121198499 1625788265 1593646251 1881690964 1976864589 1939792247 2041767504 1676123205 162176032 2089662038 1908984201 3096304252 3578757086 2839244128 3123700387 3924898447 3885906298 3232461208 259030781 2580958912 2792136237 389093076 2162817348 205721932 1834644017 2443407182 2209286238 1880627135 2059979358 1771556448 201033826 2167465016 2284522308 Methionine 7724257792 7011137681 79821518 48854123 5374978863 5999845081 7177641285 6290967 664211406 73215499 762936695 545092815 8136181379 481744475 51959518 4222631402 522317635 391972675 425340565 5356980147 542697745 33433255 42933632 439619905 564447025 4021406 661699435 8244557 7706841 6245703962 48747703 332321155 5800817782 489744495 456225695 28264475 4261493085 5737091229 3378507046 405040755 7865293355 56736816 50215818 627750845 60346331 28246012 190988485 Tyrosine 151257794 1078600621 1449418758 8763010098 8986066491 1022254276 132843584 160022961 135221744 1583994825 117286667 9988754 1498137757 802433145 9316209843 800966885 110753744 749220925 50564258 1048993653 8588224541 786150015 8274994923 7113590234 1668418905 84225982 1640215755 1512545375 2064205475 1819415669 1221353815 58911759 1299866758 843567895 1837337285 495965865 8238474465 183702901 50292852 83700475 1053549 158363636 898516035 1345498106 124654525 702732135 61043623 Isoleucine (isotope) 1821288319 1813794154 1793886216 163472606 1904737067 159569669 2111183019 1859902214 1757626359 172185808 1679832606 1833685218 2023758529 1294144818 1218686438 1348410099 1373429295 110736408 136406966 1278828156 1278331678 1030306821 1082907447 120163821 1176608479 1887672607 1753474782 1906752174 1839150837 1967596494 1841899707 1865055852 1703487316 1764412998 169015013 1770982426 1298765003 127694757 1294331762 1278749407 1299874764 126573334 1342798767 1512738727 1264798687 1324931589 1243951466 Leu-Ile 2267685976 2455487064 2155085013 2246944513 197838709 2210397046 2300453672 1812423045 2276304474 2214148901 2038315902 2153033386 256340577 1366985781 1545623517 1621069037 163779612 1452305648 1852310757 1570906376 1845061324 1277122925 1127140227 1510962031 1388181278 3444368052 2588401362 321629784 3046461335 4840080211 3716365294 244311554 3752784376 2634776129 2432046883 3986439197 2009298619 2039670342 1915492887 1761483126 2917979265 1896542852 2369905294 2261576655 2548956051 2540759803 248144206 CAR(3:0) 215570235 1905289276 158921825 17882474 1717049722 1997807204 1485742465 1413272061 160989265 1308943094 1552943886 12092798 184118821 7030640346 1018114203 6397635 8190732 4048136731 127402605 4907714 8584418577 1197179017 8512239968 1232084443 1035915753 1196281063 1095614827 1670841211 1155670643 11313427 1342750294 6180339385 7828270769 4892502115 6802714962 9217019154 5318531932 10139777 4383803577 86318445 56908225 66832995 5791810595 548534 32322775 3758623 9195253674 Pyroglutamic acid 158223748 1463231938 1730066645 1471764595 1456583206 146322197 1668594599 1458132017 1569058589 1669426567 158845722 1690120665 169826369 9399929083 9569062144 9802573528 9718264322 8722703813 9346333917 1027028667 9821672357 8077857613 8774741015 105962831 1406874815 1374891619 1866815283 124757786 1803184872 1570803531 1530736915 1599673988 1283372777 1294955105 3020909878 169841921 9467570052 1041667252 7618704872 9708715256 10450603 8984586867 8687423891 8778074625 8754422325 9276517241 9062632246 Phenylalanine (isotope) 69957206 7518520763 707221403 6716584484 7536063939 6731008123 8695475222 7542858131 7219378538 704155175 7215292482 7533083438 8043332129 5122449748 479128689 5509180696 5410930816 4586494288 5219560951 4922285356 5026965779 4149569564 4288961498 4850725634 4593610615 7585608341 6920850332 7389543334 7184885065 802445033 7567432129 7994870071 68971096 7356965165 7180661328 7636224503 5184716935 5077991904 5126330667 505266748 5057931675 4872000482 5173019172 5855921818 4787802687 5214012931 4938868066 Phenylalanine 4697371411 4146622058 4471039246 335030455 3252186676 3926741914 5081977749 3301358759 4268029246 4163663121 4007149395 3634202351 4936919421 2946868193 3026116045 2735827727 4005135344 1986973396 2401571101 3594861515 3220351503 2162474301 248042102 3262769277 3871673839 4276799576 3686907945 447090646 529179601 4898530443 3686790732 2094780998 4614073305 3366977836 6298367465 2483223544 2479742563 3108882594 2461931045 2601451972 3587477094 3396197781 3253008431 3484731678 3048578367 197616004 1970589557 Aspartic acid 5671348465 5432803307 5175131472 4606874294 544424698 5737573188 5766405399 5244485615 5697776393 5453223162 5640192629 5177288925 6407445274 3714487613 3695221839 3619589102 3506965717 2910044479 3735645387 4341203394 4338601977 271142953 3152183902 4123111579 3077427039 4029490823 3900106061 2994428865 5100099718 3949295848 4610320387 495554391 3517156993 3312025737 4005007619 5247658786 2725555095 3192238219 2337795861 3082904835 2294419637 3288453509 2848907306 2596500053 3211734735 2880155197 2579711674 CAR(4:0) 1133806731 9577372369 7959936242 9006402005 8333878462 1242660081 1106694115 7469489923 9134480154 7960949971 8664396757 9186081115 1291822417 451511789 5971622556 5157290422 4314989857 2353160535 4618019346 2935411367 4113023932 69867595 5357984338 8305546159 372877865 7727728 5082630605 4295194423 3950773594 10985046 3055425561 2189296806 62122995 3984050268 544824694 7055638927 3496333093 3618278979 33749285 1873054629 37538825 2277276115 3905957 3672543 2793292241 2479503334 4644282316 Tryptophan 5173167334 6633318283 39992059 383780485 4305229612 4268094945 8658436944 406766454 4445662162 3550549182 2847105539 4572225788 4119916672 5211401183 3457461382 3828047908 483160655 25432787 3645110054 3247261911 4567455342 4141323803 2395531251 4612251711 6884943204 4125485231 4492733056 469943033 8020209732 5213887432 2671089514 1903679918 5351181768 3305512861 4597739977 2090894436 3759183629 5496225975 3384590854 3398713412 4476735158 451870105 3596332593 4530140615 5175251373 20910361 2213590648 Glutamic acid 2045790182 1982862163 2008061765 1822972342 2049101899 1872854041 2104325171 1994957444 203543925 2054658546 1985527377 1983071014 2104077095 1354886271 1391495452 1351912996 1393245448 1298950273 1483398999 146721723 1476429019 1159364882 1281572598 1526200006 1436417495 1781880755 1863137809 1400279633 1930891534 1724154999 1942099981 170701245 1419254137 139943271 1865229468 1774098336 1223201218 1348490202 1073975514 1356924016 1101376111 1297493419 1209116065 1171319311 1238509307 1213597468 1193474914 N,N-dimethylphenylalanine (internal standard) 8745171375 8694727832 8169123575 8678776729 9077814902 809501159 9924711584 9469202622 892156544 8813249303 9231676302 9171968338 8888335375 6245856975 5843030286 6328806753 6833243155 6034151259 6183725238 612838258 6179485532 5264041748 5498807442 5787798806 5994888782 9774120752 9331292591 1096486977 8712814308 9830655996 9727423885 985464223 1001141658 1024177492 8583115046 9431703086 6672963518 6176025386 6806847909 637234244 6755285001 6188442997 6439518974 7375407326 6497423322 7178487542 6329890342 Aminoadipic acid 6984539504 7111838501 6462995553 5116667481 5850538627 6319766113 7540537437 4074007319 6413186859 6124573534 6686212825 6532069339 7159508979 4480977285 402105631 4708173725 3720332385 1458685642 440138731 4898684039 4679417546 2972182255 3714137612 5401982815 2560069668 3040588247 1686832739 2074868339 4942257192 3996115717 5790578583 1638582741 2634465531 2022066421 8760566975 4689137499 1002445459 2071931646 1655729995 2100089475 2018057897 195478394 196634605 2163167958 1449355708 60822889 1579046304 CAR(4:0(3Me)) 1358609375 146310113 1180926861 1892603641 1825572117 1431980923 1646664157 1198975887 123994865 1860525202 1210821188 1737661469 1523968363 9014830731 970730099 7266278923 823389107 7151403 157073045 7853858 908899002 9926731259 5803710187 1149513823 8915268257 8675345442 9094951228 5469643581 6776536 9992556896 85038585 8472499876 5513915731 6867029488 8061930385 9721276024 5939181188 4639688975 4561378 4729853389 4068354 37890175 49707155 37523495 42662315 70823715 7056491785 CAR(6:0) 4107300852 58149 3158695 680751 6186246154 4551085 860782 4727489538 3489655004 3410290837 343319 4891598913 4860161853 2794495 2429095 2022275 233452 97167 2106025 101754 1277635 391005 3573748831 6295455 2136495 5545526923 338408 388389 1974004615 8938463077 2129738462 1217899154 4159375 2033780769 553457 9069808462 1605488077 168786 1958245 1153605 1538207308 33539 1466145 215095 180622 1203605 2940659242 C8 (isotope) 1005604173 9686088297 944080067 8904886481 9772884923 8474446768 1143364388 1035194029 1030091702 1062456284 1051693955 1028879561 1143352306 6715580929 6516689592 6573840527 6843027188 6366988313 7092123282 6418876286 6968723307 6195890599 6102366942 6603881959 6614736253 1025803172 967903153 1008431717 9943509789 1020249349 9616855165 1081545307 100800134 1059082399 1006665452 1027860518 6967923299 6234956085 669246358 703210625 6819966452 6398224956 6686393631 709062993 6562142879 701899042 6615412109 CAR(8:0) 9145207157 8839233305 8678028752 8311771908 8829649324 770698734 107341725 9415239741 9625410846 9636075231 9736102692 9242770308 1029348385 6239380721 6192652 6470525 6390659 5968087808 6488451428 5856133433 6602597562 5818143 5735972592 6294401794 6206012783 9552240393 9365116 9158120815 9165666562 8909566808 9034062046 1026427764 8932914231 1027361223 9220845385 9786898469 66210045 5876720231 6196557187 6741434038 65817325 57974235 6314102577 6640874 6507329 6540991854 6225037643 N-Acetylaspartic acid 1040474529 9637746255 9661159146 8951333161 1008501178 9375580866 1036703279 9593885357 102409127 1019492247 9716969597 9962888717 1079990556 6462889198 6745874884 665112503 6596890477 6236610272 7064004883 6674264549 7237708263 6108574754 6347114717 7346816431 6653677297 9874012475 1038876559 872541395 9854797746 9231297024 1010557944 9403401866 8382307696 8221731377 9958234729 100758827 6914438482 6960186605 6040242552 6966134097 6590365977 6677977064 6560899723 627268736 6786781884 6571338573 6354478052 N-acetylglutamic acid 9345895971 1002931772 1063762519 7041880358 8909236681 8203886737 1019440437 884217045 1139766389 1035197757 947023703 1003134968 1166679685 6304559027 6214288304 6511111706 6364445214 5208440133 6480209312 6772092018 6981953882 6346923385 6734369971 8000149296 7238780971 149270952 9576589307 1320905415 9471706235 1597353162 9941154629 6593324509 132936501 1233703327 985358319 8781555155 8198071384 6306401697 6867025445 6757788822 8894710458 7390595439 8914354826 8187690915 1084181604 8248779138 7232051367 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 Carnitine (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