#METABOLOMICS WORKBENCH Karin_20200911_055816_mwtab.txt DATATRACK_ID:2169 STUDY_ID:ST001487 ANALYSIS_ID:AN002464 PROJECT_ID:000000 VERSION 1 CREATED_ON September 15, 2020, 3:54 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 - VII) ST:STUDY_SUMMARY Targeted LC-MS/MS analysis of amino acids and acylcarnitines in Ndufs4 KO and WT ST:STUDY_SUMMARY mouse olfactory bulbs (OB) 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 - OB1 3 (39) Genotype:WT RAW_FILE_NAME=OB1 3 (39).d SUBJECT_SAMPLE_FACTORS - OB1 6 (40) Genotype:WT RAW_FILE_NAME=OB1 6 (40).d SUBJECT_SAMPLE_FACTORS - OB1 7 (7) Genotype:WT RAW_FILE_NAME=OB1 7 (7).d SUBJECT_SAMPLE_FACTORS - OB1 8 (8) Genotype:WT RAW_FILE_NAME=OB1 8 (8).d SUBJECT_SAMPLE_FACTORS - OB1 10 (9) Genotype:WT RAW_FILE_NAME=OB1 10 (9).d SUBJECT_SAMPLE_FACTORS - OB1 11 (11) Genotype:WT RAW_FILE_NAME=OB1 11 (11).d SUBJECT_SAMPLE_FACTORS - OB1 13 (12) Genotype:WT RAW_FILE_NAME=OB1 13 (12).d SUBJECT_SAMPLE_FACTORS - OB1 14 (13) Genotype:WT RAW_FILE_NAME=OB1 14 (13).d SUBJECT_SAMPLE_FACTORS - OB1 17 (17) Genotype:WT RAW_FILE_NAME=OB1 17 (17).d SUBJECT_SAMPLE_FACTORS - OB1 18 (18) Genotype:WT RAW_FILE_NAME=OB1 18 (18).d SUBJECT_SAMPLE_FACTORS - OB1 20 (20) Genotype:WT RAW_FILE_NAME=OB1 20 (20).d SUBJECT_SAMPLE_FACTORS - OB1 22 (22) Genotype:WT RAW_FILE_NAME=OB1 22 (22).d SUBJECT_SAMPLE_FACTORS - OB1 23 (23) Genotype:WT RAW_FILE_NAME=OB1 23 (23).d SUBJECT_SAMPLE_FACTORS - OB2 25 (25) Genotype:WT RAW_FILE_NAME=OB2 25 (25).d SUBJECT_SAMPLE_FACTORS - OB2 26 (26) Genotype:WT RAW_FILE_NAME=OB2 26 (26).d SUBJECT_SAMPLE_FACTORS - OB2 28 (28) Genotype:WT RAW_FILE_NAME=OB2 28 (28).d SUBJECT_SAMPLE_FACTORS - OB2 30 (30) Genotype:WT RAW_FILE_NAME=OB2 30 (30).d SUBJECT_SAMPLE_FACTORS - OB2 34 (31) Genotype:WT RAW_FILE_NAME=OB2 34 (31).d SUBJECT_SAMPLE_FACTORS - OB2 36 (37) Genotype:WT RAW_FILE_NAME=OB2 36 (37).d SUBJECT_SAMPLE_FACTORS - OB2 37 (1) Genotype:WT RAW_FILE_NAME=OB2 37 (1).d SUBJECT_SAMPLE_FACTORS - OB2 38 (2) Genotype:WT RAW_FILE_NAME=OB2 38 (2).d SUBJECT_SAMPLE_FACTORS - OB2 40 (4) Genotype:WT RAW_FILE_NAME=OB2 40 (4).d SUBJECT_SAMPLE_FACTORS - OB2 41 (5) Genotype:WT RAW_FILE_NAME=OB2 41 (5).d SUBJECT_SAMPLE_FACTORS - OB1 1 (36) Genotype:KO RAW_FILE_NAME=OB1 1 (36).d SUBJECT_SAMPLE_FACTORS - OB1 2 (38) Genotype:KO RAW_FILE_NAME=OB1 2 (38).d SUBJECT_SAMPLE_FACTORS - OB1 4 (41) Genotype:KO RAW_FILE_NAME=OB1 4 (41).d SUBJECT_SAMPLE_FACTORS - OB1 5 (42) Genotype:KO RAW_FILE_NAME=OB1 5 (42).d SUBJECT_SAMPLE_FACTORS - OB1 9 (10) Genotype:KO RAW_FILE_NAME=OB1 9 (10).d SUBJECT_SAMPLE_FACTORS - OB1 12 (14) Genotype:KO RAW_FILE_NAME=OB1 12 (14).d SUBJECT_SAMPLE_FACTORS - OB1 15 (15) Genotype:KO RAW_FILE_NAME=OB1 15 (15).d SUBJECT_SAMPLE_FACTORS - OB1 16 (16) Genotype:KO RAW_FILE_NAME=OB1 16 (16).d SUBJECT_SAMPLE_FACTORS - OB1 19 (19) Genotype:KO RAW_FILE_NAME=OB1 19 (19).d SUBJECT_SAMPLE_FACTORS - OB1 21 (21) Genotype:KO RAW_FILE_NAME=OB1 21 (21).d SUBJECT_SAMPLE_FACTORS - OB1 24 (24) Genotype:KO RAW_FILE_NAME=OB1 24 (24).d SUBJECT_SAMPLE_FACTORS - OB2 27 (27) Genotype:KO RAW_FILE_NAME=OB2 27 (27).d SUBJECT_SAMPLE_FACTORS - OB2 29 (29) Genotype:KO RAW_FILE_NAME=OB2 29 (29).d SUBJECT_SAMPLE_FACTORS - OB2 31 (34) Genotype:KO RAW_FILE_NAME=OB2 31 (34).d SUBJECT_SAMPLE_FACTORS - OB2 32 (32) Genotype:KO RAW_FILE_NAME=OB2 32 (32).d SUBJECT_SAMPLE_FACTORS - OB2 33 (33) Genotype:KO RAW_FILE_NAME=OB2 33 (33).d SUBJECT_SAMPLE_FACTORS - OB2 35 (35) Genotype:KO RAW_FILE_NAME=OB2 35 (35).d SUBJECT_SAMPLE_FACTORS - OB2 39 (3) Genotype:KO RAW_FILE_NAME=OB2 39 (3).d SUBJECT_SAMPLE_FACTORS - OB2 42 (E4) Genotype:KO RAW_FILE_NAME=OB2 42 (E4).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 OB1 3 (39) OB1 6 (40) OB1 7 (7) OB1 8 (8) OB1 10 (9) OB1 11 (11) OB1 13 (12) OB1 14 (13) OB1 17 (17) OB1 18 (18) OB1 20 (20) OB1 22 (22) OB1 23 (23) OB2 25 (25) OB2 26 (26) OB2 28 (28) OB2 30 (30) OB2 34 (31) OB2 36 (37) OB2 37 (1) OB2 38 (2) OB2 40 (4) OB2 41 (5) OB1 1 (36) OB1 2 (38) OB1 4 (41) OB1 5 (42) OB1 9 (10) OB1 12 (14) OB1 15 (15) OB1 16 (16) OB1 19 (19) OB1 21 (21) OB1 24 (24) OB2 27 (27) OB2 29 (29) OB2 31 (34) OB2 32 (32) OB2 33 (33) OB2 35 (35) OB2 39 (3) OB2 42 (E4) 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: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 1181855136 78260355 8259707 9471395 5998726 78523445 82055395 7763571196 7331936185 9489241927 6336543945 69919835 7877055 7660845 7332901896 8252164582 88214555 1346434476 1242906426 7094509599 83090915 8538307 53397645 75008222 1073942289 1240852869 76304985 64286015 1032473095 5950860549 8900956 63606735 8722764887 8666421314 8120933 9941569 6371581673 7601728015 1243342843 9122848702 92063005 7863812 Ornithine 3034038 3610729636 26980405 24550985 3279702885 4124785 51697405 3680644 2714396 41697055 29781705 2831292 35537285 36850195 6400273 3476970308 47289215 3188855 4540126 3359184015 4606616 7066105 2529124 429309 27650095 22131585 264726292 20739395 386360407 27574995 3081867 2906027 3599857 2952948 2700484516 4783506308 2740302685 5801676 9479874047 33513305 5110837 40950145 Histidine 8841557016 7730228662 6176119972 8104781171 5549110244 6130938758 7551878075 6887854309 5933617858 7728752476 6165765914 75977131 6535666761 6363182575 6342086714 6657701054 7066693898 6335715319 8851827614 7989239139 7982705143 1016306601 9265800131 7984913599 1139442607 941068595 6483239392 6163225031 900453732 4551339218 8681223035 7161581 1307750188 7897316836 8707143208 1040969541 7198350413 5661217454 1172679892 9108058887 8167856477 8204530231 3-Methylhistidine 1279553909 1097033769 6071856871 161974 7275969349 1906521377 1349812364 8184800663 9130917726 1647093 836956447 9932774605 1103888926 1297584137 3014569269 934116442 1425779081 9551542149 1763463786 1411941728 1661693192 2256955303 1858959886 3005925776 202322736 2190929919 1433222362 1677684378 1467424159 98471546 3416333276 1310538869 10580535 9954496611 1822827926 2162539631 2236290068 1474934207 4954057443 3354413111 2089012799 2346723846 Lysine (isotope) 223187965 2593478755 2082955193 2297790261 2123984537 2202671772 2339788158 2053059876 1810807865 1814283904 2155213567 1822759823 2133201637 2554293658 231241638 2252872112 1924438829 219336798 2122537015 225957455 2345974772 2382294464 216360965 2433721229 2090093107 2238108627 2430835632 2210460009 19285176 1903446982 2067550809 196851707 1941977711 2195946282 2274714056 1916693972 22124724 2186308794 1919480668 2109614592 218376694 233516031 Lysine 668697318 5988583655 5142670347 5466600318 3961204161 5751076638 5754441949 6135834655 4443126378 6718070912 4392896457 5206323706 4872328896 5647462325 6578600769 6779789379 6144355203 6275311805 7881805676 6258655558 6112768517 7438848028 6181204151 9041164006 1177351295 9817643877 1270261817 9463512833 1191480738 1092206819 1068284742 8848262219 1360125739 1104859863 1301857065 1314093063 7959655301 964579307 1525198742 136118181 2229330714 7064354035 1-Methylhistidine 1570999337 1188229157 803732215 9975517241 1261333834 1240753587 1028230158 7761131063 1228798259 1387698977 7725536048 1229062827 9988791 5881481207 67859495 887294715 6029802158 5369765719 3637254765 8050936817 7674185211 1645569316 1034421526 1048753084 1922727614 1388100525 57620862 1277966069 162502582 2353894965 1779590252 6927810909 67360045 1377602716 47670155 4665102885 4851675384 2332717423 7759173891 1270974654 66883805 1151329485 Arginine 4816549956 554385107 464923095 4381523345 333978845 457442906 3309141388 406449945 3701809334 42837269 3850441789 3465941454 38935871 3480931326 5049682634 492034615 4183014387 485404585 5470055042 4341519731 5401295663 4564348283 3914837145 5092481017 677042922 5542204916 588202215 5709432868 6200209932 5109910921 6214212339 4950220044 697085695 5380387376 5704083503 6335186252 4430412636 4319265441 8788888733 7435259803 7027072062 4850473466 Arginine (isotope) 3902688114 4117989749 4071528073 3689825029 4037259554 3325681337 37086303 3188606395 3321076836 3129461207 376875197 3961798817 3721513692 3838585651 3937312489 4006114567 4044963427 3914622868 3756244294 3658410085 4450993347 4127808661 4054494294 3804300941 3479204971 3688142745 3900384274 358292336 2811250631 3876164383 3232737147 3210543567 3384247579 3191009432 3355015622 365325858 3783308395 4020399495 3654829426 3786360522 3710499139 4257510848 Glycine 1506776873 1394599193 9371113167 1514461201 8320435597 1248872268 968735791 9632327504 895340545 126637671 8515587355 9102189686 9179576304 6442862459 7647208963 7653101287 7610695296 8592119654 9668891963 8044311071 9518577086 1160451085 669281315 7921539896 1201489191 1180374981 9979252835 889343357 1653793024 1109495766 1118873639 9638199529 1409345431 1622219414 8963699116 1228734042 644104692 65860657 8763905723 9580750834 1256170315 1123450765 Asparagine 1999745558 1920795267 1589956258 1981828448 1418732919 1863993184 2037948597 15408498 1338118271 190993411 1347221435 1499240401 1502868435 1069080473 1346805042 164243145 10495937 14849925 1482634575 1491601379 1897133979 218564445 1423276933 1175322267 1709064149 1319832253 8354249826 1069329578 1519315389 8918273212 1205985967 1134563519 1300702833 1274057028 9876530569 180176765 6821544941 695846312 1458854 1732665685 1227274949 2403579927 Serine 2455197495 1960849018 1485554758 2441893894 1408343591 2157211997 1713885317 1543720427 1519539856 1891999131 137454977 1550445676 1672768693 1240102486 1436300947 1565374559 1335949732 1504721677 1690075949 1642072226 174992386 2028488959 1049856485 1374385597 2384383995 1957718686 1700552801 1474900042 2860843578 1859909788 1930578033 1814770334 2212133802 2056992808 1478528626 2040335348 1164048723 1291006569 1998011474 2335747521 2398926075 1905207005 Asparagine (isotope) 3361482259 3351721071 3344672741 3271534868 3525542063 3265058194 3160425265 3294312948 2769070649 27621142 3338551041 291480375 3281552335 31492164 3064031913 30428781 2983946336 3580886302 3320603988 3470704677 4158846111 4399465556 3488441483 3497927689 3619606336 3523080008 3337801412 3815966128 3551648583 3354133754 3004708978 3001288496 3416069149 3368250456 2804102797 3580528554 325327765 3408396712 3638165618 3428637976 3846767997 3794866439 Glutamine 1691001555 1479208892 1561996535 1713598185 1184820564 13000685 1246264003 1391472268 103563038 1449338482 1205035477 1377773015 113108902 1254439338 1538195779 1773921699 1222465879 184587129 1503853928 1708605542 2024757462 2207408136 2060615329 7560509903 132842532 1120131735 9838241393 9990814697 1613542489 1212072466 1195999202 1076910512 2598777321 1806301018 1493256585 2001713696 1024418348 1090279474 1711700737 1772120504 1523279718 173266159 Glutamine (isotope) 459007003 467321165 4449422283 4883736262 4835594535 4876894085 4385379278 4221107877 4013932729 3992672823 4619548202 4371407787 4840210531 5882043496 5447263758 5544661715 6037899115 6525639035 5647324046 5360687 6412195119 6521157426 575101597 5366708 4690283455 4848123583 5437281936 6026501981 4287649484 4397831638 451456275 4391194435 3724050538 4504476846 5472525796 5772242222 5651587531 6007910162 6079129918 5416584196 6105849557 6617690815 Threonine-Isothreonine 1464899155 1339366035 1007715985 1310943215 87384825 1261793231 1031772775 1072394255 84909122 1232486395 903806495 973652685 1033157 743260055 785091995 829066465 77255617 823220735 109058712 91465292 1078559635 136116582 748119935 102094971 141748351 1326185995 1110121555 1088049165 1650997325 126043374 143489932 115322523 1627269685 164626433 108224452 1447951765 757040475 77759752 164059071 1274872345 180110689 121925808 Beta-Alanine 3717887712 3892957086 3091698708 341551075 2509138292 3265390946 2833947339 3083559392 2482205294 3384348057 3129912673 268560288 2740775379 149100605 2136340793 2422884381 2128520767 2618276297 230229515 2004671635 30776862 3467015785 220671685 1900472639 2401482015 242801115 22332309 1908747435 2836731192 2007978525 2102604304 1358397598 2655202363 2830668376 1600152629 28077339 154529285 1461368781 1857982731 1999261708 2386986381 2785381848 cis-4-Hydroxyproline 5774259099 3766176137 3131127269 3226627407 1870906237 3087490269 3012655423 410629482 37300725 5625821989 2543458094 2582071309 2756246504 1724674462 27514025 3355741269 3013603903 4633895501 1678192 2696172115 4865917191 63110115 2723794269 2405768 3466116308 3371881536 1554603593 1857879254 3155525427 1605123317 2937583538 1573853808 1506290067 2670179178 3159408045 2811750808 1658824205 7636106154 1722366923 51885335 2651359121 4325159976 Alanine 2771339311 2586470543 2092612524 3194680643 1930846661 262501617 2132801744 2317874007 1997109362 3111561693 1983766525 2076763806 2042494892 144778842 1673628195 1913774932 1939519209 1616129761 1921197305 1998727152 2312870559 304930659 1646184883 3698553574 46210966 3973158583 2579963084 3020668921 548475999 22551756 5493918621 2499925595 387222421 2524656414 2757992631 5337780565 2692568016 2052037563 4923160446 360305796 4217948583 2591459557 Citrulline 2071807777 17666019 1537703492 1822383394 1045848498 1442455442 1514838746 1683460354 1320436986 206317445 1289857485 1452405062 1454197145 125201685 177953175 1598277038 1592952278 162400835 2043155623 1972764728 2613218625 2619884746 1662083562 152787045 2175169149 1573588999 1091815669 9425883458 1525840107 1328023023 1498510992 9394890504 1976210869 1987902912 1282746212 3336511604 9558891308 1174743388 2861654173 1929714046 201546755 2459905203 Citrulline (isotope) 6185115427 647335755 5630747514 6110749973 6396555973 6131274285 5755806092 5691423502 4989246466 4952521677 5781418785 538511495 5787758488 6222979708 5567601027 5599367004 6157291499 7431249102 5948945769 6722333431 69608225 83920235 698320165 6128114382 614417225 6099777998 6267771154 6967994274 6236937784 5659748444 5880302487 5211094489 5838394027 5517512427 55341759 6862821719 61901667 62924731 6966232861 6433771735 7396326552 7754868827 Trimethylglycine 2269020804 28145061 2039801795 24381457 14387501 2824493426 2188388307 2383916539 140080969 36514145 2183901 26251574 2529229652 1749895456 2109613015 1756752359 1028855626 117550716 232482275 1297442009 17660126 230686135 1266956177 25836778 14159133 18490064 234400855 8931075 33947497 2499500866 184629355 1537343877 3856261932 23271135 19439765 4133003844 1418491769 1636323776 206263145 1260117928 28063957 26100573 gamma-Aminobutyric acid 5370034046 5554531957 4608564141 5002151004 4339320453 5117892163 4434535618 4599689263 4174135051 4589161745 4054954837 4325304821 4104785608 3726593874 3900993656 444003229 3364644887 4202121618 449294415 4287574895 5559418795 5854092358 3977058496 3839538842 4056201552 463260833 3917341334 3491586121 5176931277 2958839797 3524914144 1942636217 3756384945 4180248862 3232314243 5145296965 3325472674 303790022 4064923996 4081459736 4973623293 6161014766 Carnitine (isotope) 1915762734 2234828144 2070730906 2320073223 2152632486 2076531212 197429681 1829112515 1766533002 1705556434 2065594005 1808120932 2014387783 2529222952 237192448 2216411591 2393565074 2710514653 2198094498 2475650726 2556778453 2612732789 2600195525 2151654972 1798167029 1900513393 2382127917 2077013715 1975577233 1894629694 1652034865 1610582523 1685175942 2120750185 2183939335 2161777762 2310351177 2505794034 2233760086 2239280176 2299237412 2607116099 Carnitine 1990979218 2653443078 2136946955 2292949555 1761115534 234469817 1956391126 2273843312 1735488508 2381053301 2168067422 1835847565 1885891453 2274681388 2617299522 2733826734 215974166 2511563586 2673455646 2602938475 3244406339 3254166707 2675340744 2632978237 2886647675 2555664394 2793256755 2695045225 3262016441 2142281229 2953435878 2747526509 2122048854 2717727507 3405117025 4069771232 2954545889 2732265475 4178421869 3764390793 4392781261 3176532381 Proline 2676130871 3313208972 218537092 3593758463 1971859545 2800996532 2425908768 2185141934 2153507315 290790853 1867267962 210053028 2309286661 2005330763 2533006957 2851513041 2631829881 2119161676 3077851277 2586539375 2979662992 3454621204 2944721473 4428843593 4368445919 4682342544 2735944417 3737750598 3974791878 2441001867 5436856721 3156543645 3937504299 3532962606 3831929984 604468191 3867229814 3157333812 5716054344 4323050067 6151950845 3389118217 Creatine 3370446532 2919597943 2621680265 3134155388 2338280483 2732390422 2477999717 2477600304 2024822641 2824709757 2197263043 2368553674 2280951755 2143195238 2522231819 2741890196 2299457745 2643959368 3143784017 2581468206 3351328302 3641597689 2503903624 2016667575 2825676573 27561264 2522093004 2585760468 3508567571 2117154933 322228838 229320861 2857889307 307857307 2632921653 3465056075 2449767329 2187753622 3250926737 315841969 3613778153 3302568959 Pipecolic acid 6176330869 5385848424 4990502475 7942339942 2805681346 5988115858 4113960773 5210477267 3414777255 8535433662 4486863014 5439457506 4771118744 3564338104 4664258022 516461282 3352317539 3565761769 4726805885 3007067811 6573281013 6211523616 3038093202 1088780327 1435308143 1033318194 9617825472 1410790797 1222567064 533133027 1361074152 9710429083 5068455462 1461544983 6155988436 7757236663 4734600153 5127757465 6687205984 1009964969 2232505564 5333646154 Cystine 27221125 4416347385 757436 2633348885 1850003 3093817846 2750121325 29820675 1793450115 2576071538 1858804 1816023 1291483962 125207 1998685 8629645 4616775 181939 8112852308 1173821 8736885 963763 791137 1490411 17681545 3414857808 1715234 27777255 1879098354 3504601 1359638 74532135 3057822565 3010434 1050372 7883935 8970345 9096835 10318535 1089604736 568063 15239705 Cystathionine 4969747626 498945269 4498705469 5061863827 29384034 578729455 5047506521 4957995651 3704090467 4597999387 2978522988 3879292117 46283587 329157255 48410733 480131895 301981835 413310825 575224455 434249015 47418132 59287425 503421305 832387735 847969215 661341255 76592273 625206815 8990554973 62075348 5780696381 6300126562 1018422975 9100717004 6602417177 84193137 515457925 378693225 950983805 77875662 128187748 5065457 Valine (isotope) 3288975056 3130106917 3082142234 337723824 3012855824 2976975117 2764075167 2650516391 2247946185 2442208119 2714830188 2642224603 2802788651 2733184142 2416389691 2629774054 2266374596 2540704289 242862512 2713246319 3276575953 3338577124 3025050236 3015270531 2963490678 3117212086 3247794262 3119506226 2695926772 257736589 2731652212 2542839591 2732300822 2898853607 2590813208 2588193095 258640318 2385098678 2271775232 2325818263 3091468571 306182767 Valine 2403444065 2618165234 1767680734 341174427 1947526535 250202046 2032957445 1995162652 1655621106 2738532385 1383128543 2004032933 1850098662 1534812092 1838504054 1773348144 1247615686 1265511671 2461460464 2153022294 1949694318 2773569529 1744283614 2914884164 2847436621 3294685698 3275805521 2755225495 4095875062 2397193074 3606350619 2178562701 3494551513 3417606292 2438951119 3105014115 2165203356 1871828011 2624318672 2266889032 5830345979 2727706096 CAR(2:0) 1724502956 1986089573 1519325434 1550152266 1373407395 1749950109 1457608229 1710452307 1171743361 1846384529 1429254665 1484786509 1598651927 1309559041 2150672208 2254118137 1276519112 1774432492 2115797383 1803994942 2658070595 2512967211 1742549526 1606994224 1843086308 1995806158 172293571 2206199265 2115870055 1673312761 2425626059 2338867772 1712061484 2247506845 2450457477 2366829123 2356187193 1887012396 2661512041 2918274514 300866695 2749781297 Methionine 81663243 6756562851 5979944 675277435 4613806 591798825 5386446121 5596326553 4732268934 6847363819 5007843447 4330197587 5462943495 501437055 671758455 55395055 445873125 48186893 56058976 631091155 768927535 78398289 671166085 691551455 9405531431 791075941 3761908376 49243944 603033024 324958845 6190730981 5130574687 4900586888 38911376 660512155 832887205 48752526 395857195 110212084 7203586953 525641205 80541075 Tyrosine 1524110896 1087600963 114566034 1040415507 71373214 9677290473 9343401835 1435689485 9374138635 1483652555 7799087652 7863009257 1031431361 8746991 1375345713 125725425 109316207 1113229315 7525133381 172247056 1773748185 142989832 2058642874 1271054936 1986257288 1754208071 1049476859 1328050138 1725582958 654966968 1518738775 91751886 1845460523 7062456259 1441722194 3315864478 783204905 1032227385 179010374 2679073704 1992149105 1401500403 Isoleucine (isotope) 1938628789 1938081676 181067668 2053092594 1879876297 1833777994 1668519404 1608482725 1436067631 1544065154 1697803043 1571061031 1746788675 160876755 1514761877 1580939086 1420979112 1461774834 156130875 1798736208 2085993894 2045128725 1703340494 1921988238 1730506371 186234501 1988483312 1890518949 1837110143 1593904739 1648910934 1443905059 1703841507 1699548329 1623714077 1569036918 1656081588 1451040416 1440533688 1444383508 1910084694 180124394 Leu-Ile 4992920783 4945158711 4009520181 6814404212 376820794 4882924053 3573095648 3453715086 3609192012 4931868613 3303147281 3896918222 3761043555 2748198157 3700885827 3919295926 2666188199 2907993043 4582247444 4655462421 4338608426 5443695741 3071379154 6327758298 6227133798 6953551113 7368162738 640280915 1036142241 516666774 8096563359 5388769773 639212968 9443687402 5422326192 5635930893 4861241703 3296150908 6840648708 4685558806 1226532244 5038713102 CAR(3:0) 50193445 1327415777 8216164731 1091471423 6912583923 1095757562 8364812922 8217455993 6807771715 109012285 8205510962 75664495 8577629179 5914179385 9224765 8867869 5418747 51890375 131199615 9631106192 149914885 14665849 9439092462 1296599342 1010847155 7640314038 4629434128 93628265 17629414 4561317333 1271097855 8539307808 8775967731 1038209363 84122575 1636014008 1068482012 72214635 18204734 1195406212 169536335 15961904 Pyroglutamic acid 1372356347 122667695 131174377 1452857203 1033529801 1146414307 1071879902 1135942361 9161484958 1174035032 1006740216 1092180378 9527298325 1032229374 1132174254 1396484081 9105723778 1230955955 1140410901 1346559627 1567524438 1736852892 1630166197 659957626 1080736358 9629946466 9280483802 7910999535 1387164818 99803108 1021985476 9011964482 1933579849 1464339148 126230192 1388853516 8290318196 7618253945 1049719336 1245003768 135110646 1304085056 Phenylalanine (isotope) 5575463606 5319794214 5587294222 5626633724 5503791965 5343434279 4864283723 4943098003 4337551703 4662807111 5071444534 4862271243 5196063336 6786591567 6692764577 6715780264 5758966577 6332886913 6645929862 7184048303 8312299296 7997017061 6915411642 5667273366 5251596639 534367661 590516706 6006530654 5461750301 4826545833 4988998003 462505536 5043119833 5310321133 651063572 624013697 6806621439 6290255044 6087788597 6222718877 7493836127 723218398 Phenylalanine 411538504 3344410832 2891650556 3405396385 2215181994 3193199423 3147513258 247229341 266339372 3239210085 238143369 2479188783 3148738236 3114069305 4122784687 4010729588 3532315572 2563580865 3327185072 4171770174 4570245274 5195510256 4173381262 3617401029 4353534662 3882041523 2440567793 3096266529 4182501278 1982702868 4415373451 3014793195 528633964 2681865902 4078479735 4616234133 3873556589 2894332693 5516571124 5370832649 5325719772 4602048454 Aspartic acid 498942948 4377599396 3661083591 410789575 3367288789 3993520085 3721311581 3634886064 3242365194 3762614763 3285563805 3292261584 358236537 4839776151 5656704417 6804408688 4232133823 4442950092 5905573373 5819723522 7793920413 8429562752 477315254 1181929916 2802294783 2474555771 194763751 1695585428 2693754098 1918641679 1987176309 1888721142 2530162943 2748956462 3641086159 4195298025 2510058493 2013339268 1695863149 3965022482 2891438249 7331237228 CAR(4:0) 5961513919 1168090238 1069309131 1309817924 107568485 1376649345 1032276157 113573 8636209018 1175332415 917150439 155240245 1362790973 10341968 131880795 1070681004 116181055 9441563231 1379625242 177918825 14848879 20295398 1171514537 7958831 5797342077 8033849147 8607604962 1176641388 8665109201 8489248841 1684022753 9729224937 1412714341 7774654148 75965795 84324435 8706087 8892526769 854783 1292592873 139548965 158424835 Tryptophan 3065103295 3541505466 2715764674 3765996432 3592400581 362707642 475839594 3505338737 4003925904 3656287188 2188210494 426358934 3629276879 6481107976 5756531858 6447817838 5008493114 4482569693 7250716755 7986944253 5947467039 8651683921 9826638053 6151431189 6028904333 6439991297 3652907118 5045429017 4361075309 2878064689 717140753 4246749379 662837121 3239827844 6365277757 1131649762 6271198119 4859735214 9255713916 1023801113 7109652895 7917308959 Glutamic acid 1193375065 1007429873 100211826 1171305613 944819092 1031686495 978370059 1005882815 8034566168 1102289082 8542075655 9575761922 8799057451 1365503617 1420020282 1655828666 1125535257 1306863556 1588253576 1435373553 1902886935 2032057569 142235645 456564718 832060981 7600602474 6257895607 6212019334 907001019 6072196828 7306586129 6550480637 8597984143 8416983641 1184668124 1313383055 927022816 8015272952 7017155282 1273298657 1056696193 1735776249 N,N-dimethylphenylalanine (internal standard) 7334995292 6838523911 6967730329 74538974 6994560659 6723814637 6808521838 62875636 6128473023 5852064734 6988064231 6239943023 633217398 1087444247 9293282647 9383891807 959895306 8589863147 8565434051 1004976827 9514008112 9665815907 9636010065 1005843409 6652469613 7394969442 9889663238 8606878463 7455219415 7996946928 8301155684 7369489093 7189972515 6752677584 1050315455 1025351982 1086372799 1066897445 1020725467 967194071 1330150731 9503543197 Aminoadipic acid 240411248 2491801564 196683869 2495833623 1867952431 2255503547 2305874353 1607513604 1983948908 2185778672 1361410313 2166211434 1960894887 276290739 2456075078 333623109 2099908885 667279315 3717937125 3061909335 3494111045 4918686565 1497229919 7239098 9199417815 31590934 17327939 390585785 1291668296 1161381353 2321034299 3686441528 1177186538 150534993 310943175 21249048 15752338 1973995 111029895 61034194 31177764 369374146 CAR(4:0(3Me)) 67902305 9253238042 71160955 1346029095 9465689231 9257987422 7709345305 8202134432 6124826544 1221089102 6030080205 1167486501 7780016808 78277225 8886818 9217749 6898883077 7590359115 1634186675 1462543518 101095475 1629821109 1098848297 5625526312 4530430228 52771625 6484371777 7341504004 620927969 5926208064 5587595502 9476049538 699028664 7021180774 58743655 5667462 57777955 43545495 5642274 7377303957 1133555677 1205321045 CAR(6:0) 5090755 881837 7099934615 9826987692 7801405 1033266 866919 8390911321 5966915 8568335 759125 1065602 1142352 677146 7971555 6401004615 9527335 6521728077 9043350769 1071945 1405275 13198065 711168 6461635 5554665361 6129725 736598 7416782308 6458085385 626533 1208916 564441 2273169 1412193 434157 481072 61145 5045725 457902 9882650385 8843393846 8050537692 C8 (isotope) 701608234 7264302348 7366787703 7488546144 7253703994 7055063734 6951572763 6624332175 6025695303 6486492062 723422586 6572444081 7118826615 7694187295 8660999132 8825336194 7126257933 8344073611 8286094227 9524607799 1091236732 9868957304 8711217258 7191383268 6592228173 6906844308 7458266912 771648937 7037947831 6592215948 6829918539 6497397501 6948395639 7210379954 8445924554 8462388237 8907879458 8015268083 7874868497 8691347072 9187942221 9947260591 CAR(8:0) 6151596815 6613466094 652822444 6602838232 6547184947 6058792649 6312515502 5806348457 5098263757 5542924609 6141080221 6073306974 6296566539 6600012735 787390649 7720324045 6879573483 7880184673 7583243403 8590371079 9862560817 9268297327 8027922997 6408532438 5791826713 6153393613 6545163217 6827268227 6133176076 573495508 6171812122 5816002747 6353005654 6641033303 7896344701 7590553067 8367677854 7675024838 7260209072 7816922883 8346104664 9037267506 N-Acetylaspartic acid 6992113451 6988259623 6363854495 7356123381 6332567705 6667903358 6412735278 6451374686 5620473733 6738388207 5809600177 6159876755 5782095092 1008014896 1061702957 1163181122 9089823686 1074598536 1232386266 1090639799 1298442817 1396467034 1053759484 3695104759 5019522081 5052460445 4429039366 4293583248 6404790725 4354922613 4902629438 4054084544 6335885061 6506242607 9417935184 1105322436 7677974909 6326354234 6339401841 9817757134 7634167749 1281182724 N-acetylglutamic acid 1550656523 137251173 1288564064 1322332018 1292168143 1239906756 1344330819 1255065341 109903211 1370162455 1103262051 1241605149 1083356201 149159452 152364785 1806375184 1306505992 1494741469 1896982839 1646132297 2061905328 2557952915 1578530721 1054375688 1569827835 2003728803 1092799181 1416236099 165483155 7936707904 1810852018 1137584994 1604618765 1482667887 2096097294 2081246916 1800857464 121419002 1963835446 2039308058 1563077225 2410093059 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