#METABOLOMICS WORKBENCH boryana_ptrva_20220925_122758 DATATRACK_ID:3472 STUDY_ID:ST002286 ANALYSIS_ID:AN003738 PROJECT_ID:PR001466 VERSION 1 CREATED_ON September 25, 2022, 6:49 pm #PROJECT PR:PROJECT_TITLE Maternal Immune Activation Resource for differences in CSF and Serum metabolomes PR:PROJECT_TITLE of maternal mice with and without PolyI:C PR:PROJECT_SUMMARY This study is part of an investigative series into metabolome composition PR:PROJECT_SUMMARY changes of pregnant mice with and without PolyI:C. PR:INSTITUTE Boston Childrens Hospital PR:LAST_NAME Petrova PR:FIRST_NAME Boryana PR:ADDRESS 300 Longwood Av, Boston, MA, 2115, USA PR:EMAIL boryana.petrova@childrens.harvard.edu PR:PHONE 6173557433 #STUDY ST:STUDY_TITLE PolyI:C Metabolome changes in liver, CSF, serum, and embryonic CSF and liver ST:STUDY_SUMMARY Targeted MS analysis of maternal liver, CSF, serum, and embryonic CSF and liver, ST:STUDY_SUMMARY with saline and PolyI:C administrated to mother. ST:INSTITUTE Boston Children's Hospital, Harvard Medical School ST:LABORATORY Kanarek Lab ST:LAST_NAME Petrova ST:FIRST_NAME Boryana ST:ADDRESS Enders 1116.2 300 Longwood Ave ST:EMAIL Boryana.Petrova@childrens.harvard.edu ST:PHONE 6179197352 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #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 - 1 Factor:mSer1 RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP976 SUBJECT_SAMPLE_FACTORS - 2 Factor:mSer2 RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP977 SUBJECT_SAMPLE_FACTORS - 3 Factor:mSer3 RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP978 SUBJECT_SAMPLE_FACTORS - 4 Factor:mSer4 RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP979 SUBJECT_SAMPLE_FACTORS - 5 Factor:mSer5 RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP980 SUBJECT_SAMPLE_FACTORS - 6 Factor:mSer6 RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP981 SUBJECT_SAMPLE_FACTORS - 7 Factor:mSer7 RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP982 SUBJECT_SAMPLE_FACTORS - 8 Factor:mSer8 RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP983 SUBJECT_SAMPLE_FACTORS - 9 Factor:mSer10 RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP984 SUBJECT_SAMPLE_FACTORS - 10 Factor:CSF2 PolyIC RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP986 SUBJECT_SAMPLE_FACTORS - 11 Factor:CSF3 saline RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP987 SUBJECT_SAMPLE_FACTORS - 12 Factor:CSF4 PolyIC RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP988 SUBJECT_SAMPLE_FACTORS - 13 Factor:CSF5 saline RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP989 SUBJECT_SAMPLE_FACTORS - 14 Factor:CSF6 PolyIC RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP990 SUBJECT_SAMPLE_FACTORS - 15 Factor:CSF7 saline RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP991 SUBJECT_SAMPLE_FACTORS - 16 Factor:CSF8 PolyIC RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP992 SUBJECT_SAMPLE_FACTORS - 17 Factor:CSF10 PolyIC RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP993 SUBJECT_SAMPLE_FACTORS - 18 Factor:mock 1 RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP994 SUBJECT_SAMPLE_FACTORS - 19 Factor:mock 2 RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP995 SUBJECT_SAMPLE_FACTORS - 20 Factor:mock 3 RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP996 SUBJECT_SAMPLE_FACTORS - 21 Factor:mock 5 RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP997 SUBJECT_SAMPLE_FACTORS - 22 Factor:mock 6 RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP998 SUBJECT_SAMPLE_FACTORS - 23 Factor:mock 7 RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP999 SUBJECT_SAMPLE_FACTORS - 24 Factor:eC-1 RAW_FILE_NAME=20220620_QEF1_HILIC_oldeCSF_mLiver_eLiver_BP1006 SUBJECT_SAMPLE_FACTORS - 25 Factor:eC-2 RAW_FILE_NAME=20220620_QEF1_HILIC_oldeCSF_mLiver_eLiver_BP1007 SUBJECT_SAMPLE_FACTORS - 26 Factor:eC-3 RAW_FILE_NAME=20220620_QEF1_HILIC_oldeCSF_mLiver_eLiver_BP1008 SUBJECT_SAMPLE_FACTORS - 27 Factor:eC-4 RAW_FILE_NAME=20220620_QEF1_HILIC_oldeCSF_mLiver_eLiver_BP1009 SUBJECT_SAMPLE_FACTORS - 28 Factor:eC-5 RAW_FILE_NAME=20220620_QEF1_HILIC_oldeCSF_mLiver_eLiver_BP1010 SUBJECT_SAMPLE_FACTORS - 29 Factor:eC-6 RAW_FILE_NAME=20220620_QEF1_HILIC_oldeCSF_mLiver_eLiver_BP1011 SUBJECT_SAMPLE_FACTORS - 30 Factor:eC-7 RAW_FILE_NAME=20220620_QEF1_HILIC_oldeCSF_mLiver_eLiver_BP1012 SUBJECT_SAMPLE_FACTORS - 31 Factor:mL-1 RAW_FILE_NAME=20220620_QEF1_HILIC_oldeCSF_mLiver_eLiver_BP1016 SUBJECT_SAMPLE_FACTORS - 32 Factor:mL-2 RAW_FILE_NAME=20220620_QEF1_HILIC_oldeCSF_mLiver_eLiver_BP1017 SUBJECT_SAMPLE_FACTORS - 33 Factor:mL-3 RAW_FILE_NAME=20220620_QEF1_HILIC_oldeCSF_mLiver_eLiver_BP1018 SUBJECT_SAMPLE_FACTORS - 34 Factor:mL-4 RAW_FILE_NAME=20220620_QEF1_HILIC_oldeCSF_mLiver_eLiver_BP1019 SUBJECT_SAMPLE_FACTORS - 35 Factor:mL-5 RAW_FILE_NAME=20220620_QEF1_HILIC_oldeCSF_mLiver_eLiver_BP1020 SUBJECT_SAMPLE_FACTORS - 36 Factor:mL-6 RAW_FILE_NAME=20220620_QEF1_HILIC_oldeCSF_mLiver_eLiver_BP1021 SUBJECT_SAMPLE_FACTORS - 37 Factor:mL-7 RAW_FILE_NAME=20220620_QEF1_HILIC_oldeCSF_mLiver_eLiver_BP1022 SUBJECT_SAMPLE_FACTORS - 38 Factor:mL-8 RAW_FILE_NAME=20220620_QEF1_HILIC_oldeCSF_mLiver_eLiver_BP1023 SUBJECT_SAMPLE_FACTORS - 39 Factor:mL-10 RAW_FILE_NAME=20220620_QEF1_HILIC_oldeCSF_mLiver_eLiver_BP1024 SUBJECT_SAMPLE_FACTORS - 40 Factor:eL-1 RAW_FILE_NAME=20220620_QEF1_HILIC_oldeCSF_mLiver_eLiver_BP1028 SUBJECT_SAMPLE_FACTORS - 41 Factor:eL-2 RAW_FILE_NAME=20220620_QEF1_HILIC_oldeCSF_mLiver_eLiver_BP1029 SUBJECT_SAMPLE_FACTORS - 42 Factor:eL-3 RAW_FILE_NAME=20220620_QEF1_HILIC_oldeCSF_mLiver_eLiver_BP1030 SUBJECT_SAMPLE_FACTORS - 43 Factor:eL-4 RAW_FILE_NAME=20220620_QEF1_HILIC_oldeCSF_mLiver_eLiver_BP1031 SUBJECT_SAMPLE_FACTORS - 44 Factor:eL-5 RAW_FILE_NAME=20220620_QEF1_HILIC_oldeCSF_mLiver_eLiver_BP1032 SUBJECT_SAMPLE_FACTORS - 45 Factor:eL-6 RAW_FILE_NAME=20220620_QEF1_HILIC_oldeCSF_mLiver_eLiver_BP1033 SUBJECT_SAMPLE_FACTORS - 46 Factor:eL-7 RAW_FILE_NAME=20220620_QEF1_HILIC_oldeCSF_mLiver_eLiver_BP1034 SUBJECT_SAMPLE_FACTORS - 47 Factor:eL-8 RAW_FILE_NAME=20220620_QEF1_HILIC_oldeCSF_mLiver_eLiver_BP1035 SUBJECT_SAMPLE_FACTORS - 48 Factor:eL-10 RAW_FILE_NAME=20220620_QEF1_HILIC_oldeCSF_mLiver_eLiver_BP1036 #COLLECTION CO:COLLECTION_SUMMARY All animal studies were performed under the protocol approved by the CO:COLLECTION_SUMMARY Institutional Animal Care and Use Committee (IACUC) of Boston Children’s CO:COLLECTION_SUMMARY Hospital (BCH). All mice were housed in a 12h light-dark cycle with ad libitum CO:COLLECTION_SUMMARY access to food and water. CSF was collected from the cisterna magna and CO:COLLECTION_SUMMARY centrifuged at 5,000g for 10 min. at 4 °C to remove any tissue debris. CSF CO:COLLECTION_SUMMARY samples were kept on ice and analyzed the same day as collection. Blood samples CO:COLLECTION_SUMMARY were coagulated and centrifuged. Liver and kidney were collected and flash CO:COLLECTION_SUMMARY frozen. Tissue chunks were cut on a glass plate while kept chilled on top of dry CO:COLLECTION_SUMMARY ice. CO:COLLECTION_PROTOCOL_COMMENTS Liver, Serum included CO:SAMPLE_TYPE CSF #TREATMENT TR:TREATMENT_SUMMARY For polyI:C experiments: Pregnant female mice were injected intraperitoneally TR:TREATMENT_SUMMARY (route of administration) with a single dose of 20 mg/kg polyI:C (sigma aldrich) TR:TREATMENT_SUMMARY and controls will receive an injection of 0.9% saline embryonic day 12.5. TR:TREATMENT_SUMMARY Samples were collected either 3hrs or 48hrs post injection. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Per condition, 5uL of maternal serum, CSF, were extracted by brief sonication in SP:SAMPLEPREP_SUMMARY 200 μl 80% methanol, supplemented with isotopically labeled internal standards SP:SAMPLEPREP_SUMMARY (17 amino acids and reduced glutathione, Cambridge Isotope Laboratories, SP:SAMPLEPREP_SUMMARY MSK-A2-1.2 and CNLM-6245-10). 10uL Embryonic CSF (eCSF) was extracted per SP:SAMPLEPREP_SUMMARY condition using the previously described buffer quantity, and the flash frozen SP:SAMPLEPREP_SUMMARY liver chunks were extracted in 300uL of the previously described buffer. After SP:SAMPLEPREP_SUMMARY centrifugation for 10min. at maximum speed on a benchtop centrifuge (Eppendorf) SP:SAMPLEPREP_SUMMARY the cleared supernatant from CSF and eCSF was dried using a nitrogen dryer. SP:SAMPLEPREP_SUMMARY Samples were reconstituted in LCMS water by brief sonication. Extracted SP:SAMPLEPREP_SUMMARY metabolites were spun again and cleared supernatant was transferred in LC-MS SP:SAMPLEPREP_SUMMARY microvials. Serum and liver chunks followed the same protocol, except that an SP:SAMPLEPREP_SUMMARY additional 20-minute centrifugation was administered, and homogenization for 5 SP:SAMPLEPREP_SUMMARY minutes was administered to liver chunks. Final LCMS water reconstitution values SP:SAMPLEPREP_SUMMARY for tissue type were 50uL (maternal serum), 15uL (maternal CSF and eCSF), and SP:SAMPLEPREP_SUMMARY 100 uL (liver chunks). A small amount of each sample was pooled and serially SP:SAMPLEPREP_SUMMARY diluted 3 and 10-fold to be used as quality controls throughout the batch run. SP:SAMPLEPREP_SUMMARY Two microliters (equivalent to 0.2 ul of CSF) of reconstituted sample were SP:SAMPLEPREP_SUMMARY injected into a ZIC-pHILIC 150 × 2.1 mm (5 µm particle size) column SP:SAMPLEPREP_SUMMARY (EMD Millipore) operated on a Dionex UltiMate 3000 UPLC system (Thermo Fisher SP:SAMPLEPREP_SUMMARY Scientific). Chromatographic separation was achieved using the following SP:SAMPLEPREP_SUMMARY conditions: buffer A was acetonitrile; buffer B was 20 mM ammonium carbonate, SP:SAMPLEPREP_SUMMARY 0.1% ammonium hydroxide. Gradient conditions were: linear gradient from 20% to SP:SAMPLEPREP_SUMMARY 80% B; 20–20.5 min: from 80% to 20% B; 20.5–28 min: hold at 20% B. The SP:SAMPLEPREP_SUMMARY column oven and autosampler tray were held at 25 °C and 4 °C, SP:SAMPLEPREP_SUMMARY respectively. The MS data acquisition was on a QExactive benchtop orbitrap mass SP:SAMPLEPREP_SUMMARY spectrometer equipped with an Ion Max source and a HESI II probe and was SP:SAMPLEPREP_SUMMARY performed in a range of m/z= 70–1000, with the resolution set at 70,000, the SP:SAMPLEPREP_SUMMARY AGC target at 1x106, and the maximum injection time (Max IT) at 20 msec. For SP:SAMPLEPREP_SUMMARY tSIM scans, the resolution was set at 70,000, the AGC target was 1x105, and the SP:SAMPLEPREP_SUMMARY max IT was 100 msec. Relative quantitation of polar metabolites was performed SP:SAMPLEPREP_SUMMARY with TraceFinder 4.1 (Thermo Fisher Scientific) using a 5 ppm mass tolerance and SP:SAMPLEPREP_SUMMARY referencing an in-house library of chemical standards. Pooled samples and SP:SAMPLEPREP_SUMMARY fractional dilutions were prepared as quality controls and only those SP:SAMPLEPREP_SUMMARY metabolites were taken for further analysis, for which the correlation between SP:SAMPLEPREP_SUMMARY the dilution factor and the peak area was >0.95 (high confidence metabolites). #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY ZIC-pHILIC CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME SeQuant ZIC- pHILIC (150 x 2.1mm, 5um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Plus Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE Other MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS HESI #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS ppm MS_METABOLITE_DATA_START Samples 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Factors Factor:mSer1 Factor:mSer2 Factor:mSer3 Factor:mSer4 Factor:mSer5 Factor:mSer6 Factor:mSer7 Factor:mSer8 Factor:mSer10 Factor:CSF2 PolyIC Factor:CSF3 saline Factor:CSF4 PolyIC Factor:CSF5 saline Factor:CSF6 PolyIC Factor:CSF7 saline Factor:CSF8 PolyIC Factor:CSF10 PolyIC Factor:mock 1 Factor:mock 2 Factor:mock 3 Factor:mock 5 Factor:mock 6 Factor:mock 7 Factor:eC-1 Factor:eC-2 Factor:eC-3 Factor:eC-4 Factor:eC-5 Factor:eC-6 Factor:eC-7 Factor:mL-1 Factor:mL-2 Factor:mL-3 Factor:mL-4 Factor:mL-5 Factor:mL-6 Factor:mL-7 Factor:mL-8 Factor:mL-10 Factor:eL-1 Factor:eL-2 Factor:eL-3 Factor:eL-4 Factor:eL-5 Factor:eL-6 Factor:eL-7 Factor:eL-8 Factor:eL-10 SODIUM PALMITATE_U-13C16 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Alpha-Ketoglutarate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 11572723 10032528 N/F N/F N/F N/F 3209392 N/F N/F N/F N/F N/F N/F N/F 10983766 10074763 N/F 13829957 N/F N/F 5199454 N/F isoleucine 1179469802 530731235 660771862 583568161 720127796 647369582 704216766 613897832 725614484 667155349 4561211703 603803793 868617100 653826532 865497269 670438512 350410751 5131144 N/F 6140350 N/F N/F N/F 827736484 1064483231 1236595069 976291437 1256180034 722019547 1434167217 939685433 388027885 613939805 555643491 613358699 819525665 765883469 1061760044 706945340 189080538 328621024 462503647 294560631 521164571 315395901 325983598 167529184 440968393 leucine-13C6-15N 194193899 159230310 194141388 183166534 221638760 215124749 171752608 199682993 181529834 308511798 311698843 244056429 243738630 260088952 229695676 303931067 282024036 178381377 227392360 304182060 201692362 298282130 220920040 449221835 386141638 408259691 356433817 396428359 429757268 380939879 40584155 47722897 43949019 42822110 43410774 34615497 42833019 32299061 40402035 55465072 47300491 42294568 49187022 48685947 44335480 50841736 55911152 45771617 NICOTINAMIDE_13C6 N/F 7898584 10237219 10533736 10784917 10795994 7529542 8535064 9594622 1487966 6278039 1647950 1198413 1921714 488482 540986 1760953 1877707 1766402 5405329 N/F 4135237 1268153 1709911 1838177 1448694 1654581 1549516 1721363 1702254 N/F 241954 N/F N/F N/F N/F N/F N/F N/F 1852759 1335737 1079998 1115443 1196198 1308764 1322272 1702189 167157 "ETHANOLAMINE_1,1,2,2-D4" N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F methionine 307149316 9617799 1831371 103816266 13504787 47019198 24947714 60335919 53636921 352851663 1205463633 142605345 217247786 151301659 239040454 131324598 10049781 N/F N/F N/F N/F N/F N/F 384727078 1705399930 3425087345 1030279580 2745391657 2733560929 1853627087 1333710228 210512724 1522353950 582761580 985810684 1008010873 1091116264 1361374581 777929492 274419583 827289064 890309850 721349053 1338025433 786745370 896126983 237334479 743667830 L-TYROSINE_RING-13C6 N/F 32543265 39267477 41367150 45475131 44809250 33926335 42171359 39956623 10244156 11564044 11456389 10255837 11245347 11027856 12062274 15916926 16381168 20293353 31055709 18599879 26478164 21638629 31848836 23185151 23586307 24262684 24280697 24317420 21574975 13360418 16518916 15058937 19695890 16148296 14082061 15855949 13125284 16834353 25701307 18683112 17249455 19584188 15575353 17162327 19096231 24320461 14715012 hypoxanthine 4679972163 1729101292 2528730223 4210500707 1747550086 878244892 1009143337 1272901018 1664632666 1939329134 3175168891 1792493985 1185758670 811446973 976447020 812868443 448916315 1654458 1939648 2878202 1213283 2540483 1769449 1137756810 1408351605 1452873703 1331909374 878834402 1296661692 1257476870 8985567535 3644421207 14046678677 4106535901 6774517924 5867593730 7044306823 8325176652 4269437487 2431909715 5401522401 2443398772 2800051612 2307833356 2388443834 2029526931 1326227957 3085705080 histidine-13C6-15N3 160850120 317180373 387653869 176714877 349231840 367996936 396182016 308401870 267773682 119297850 282860771 260955955 280757576 255294851 266513640 260307146 377531468 173950875 189396661 360840263 213241047 354394378 236916032 204675279 92127041 110999151 110346385 107292342 102317457 95588521 12202299 22873530 20558480 23965647 14761658 10505853 12137375 8508467 14898077 42357311 15710757 16709044 20518768 15006006 14821424 19990430 40762038 10513032 arginine-13C6-15N4 775974040 655781348 696359472 796136773 859352906 859594981 668635076 780365042 781460530 646560395 463397139 555357402 524572586 529290671 528174901 575396452 798751435 438908305 834836832 1094147514 845903241 1037361433 947298113 540699724 370665584 344880214 340939095 353161073 380782064 339044807 375993 81935372 23481016 69552730 2909135 1693093 4142913 1165949 16691585 155891697 90704911 77319057 94857635 76417454 86917117 88878706 152573835 72056092 arginine 3830783422 4502516586 5516444036 5142768255 5213341596 4349812799 4487290038 4874975755 4506660271 6469385567 8462736588 6442252239 8001204144 6693309825 7872599353 7341990783 3394412095 6401319 12228151 18317552 18583560 15394569 21670418 5744752741 9619628132 12077273698 9689736400 10618824832 9367654446 10815232882 28345140 72348608 68531986 85375433 25480693 17531629 34522036 18917283 28465472 2019093245 3308520316 3172123142 3321541862 3729543114 2940838662 2509184373 2002237758 3401946639 tryptophan 705270443 610391815 962252299 422826782 607610674 556041844 884601475 694131725 875464082 451514914 936575435 466599725 685315098 448498996 729632161 559351424 294344912 N/F 171838 505260 N/F 208563 220956 628281051 1460349500 2351583344 1153217974 1678448027 2996859609 1921667533 831148603 69539409 568012062 377104097 592001315 536147406 660126307 846579717 576492428 135550795 475619111 429321802 300408315 546861743 327665936 419163090 140407170 665405408 lysine 2036294517 1366140171 1820181888 1946738932 1722174476 1771800004 1609752592 1793449399 1558121355 4656250070 6290500927 5006770757 6637787126 5847246619 6450953809 6606925726 2326639361 N/F N/F N/F N/F 2475489 2317098 4752454085 11265740198 12668012654 9804959746 11169303419 10493818097 11680718428 2477065303 643611446 1808168800 1426216600 2143817601 2164309932 2302474658 2630889718 1594581532 492660386 1291392949 1211388612 1215433995 1717206987 1247933508 950245355 609496664 1840396534 THYMINE 23106242 8579519 10810256 11137930 10691473 10304691 7348102 11829477 8803122 53683325 60221891 50958724 31434168 29704120 32112775 42775158 14859953 N/F N/F N/F 2037714 N/F N/F 32120303 71467900 58146459 87199496 65106907 79981688 58093658 9327099 3996851 5299099 974949 6214814 4993847 5377530 7247582 1775141 24189166 27209311 5231750 12048580 7649624 4510055 4903383 3598245 21987158 L-ALANINE_13C3 7975811 16843241 18080125 10014794 19669805 20472797 16888601 17106983 14391357 18358378 17465147 17411402 19632045 15404569 16744431 17404175 32090561 29952875 39822830 51389762 36113944 47434671 43079268 30301797 22533112 22383249 20260368 23026600 21973246 19468364 1596352 4452014 3546424 3971143 2853640 1188750 3186715 1497471 2495701 6729282 3736110 3958874 3822660 3393170 2767232 4020472 6388195 2178871 cysteine_unc N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F pyruvate N/F N/F N/F N/F N/F N/F N/F N/F N/F 7418538 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 387424 229484 331929 N/F N/F N/F N/F 134588692 5910721 18209951 75573755 78138602 85902454 60308362 87586096 34576097 1571587 10877879 14146889 16235588 25277460 38420766 9387033 1877880 31263427 PYRUVATE_13C3 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 713795 654993 505776 686865 764244 584328 643155 639916 667095 507853 497361 508830 604914 534938 478906 662345 470327 523435 threonine 626114961 625775691 922105515 799228480 633699062 675123374 582018587 671516548 417051903 847713291 1708691258 1860218599 1376106233 1190483215 1225402290 1112460167 449182427 5509722 N/F N/F 16549076 12400389 11726247 1002658737 1799855262 1475308196 1503681209 1417983224 1003448838 1126372178 869490623 332710754 829176287 547324613 776455801 645580464 578264717 968385701 476070982 233347355 714063220 851585563 794744194 893524337 688535154 555299051 296165748 776709812 guanosine 8749855 930668 8821757 8737829 15112133 5080027 10375010 4471500 3627145 9144639 14066079 9871390 4713609 4329586 3536392 2764141 2554796 N/F N/F N/F N/F N/F N/F 3825096 3942463 4121666 4298816 2199421 3679830 2669342 260185462 48820375 312037367 75952410 172507118 123483575 149120100 200960856 70413499 12462104 39500198 18328277 29376110 24354849 21420966 16234613 7307139 30451309 GUANOSINE_15N5 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 116056 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 149081 N/F N/F CREATININE_N-METHYL-D3 211450 637704800 729354744 793938763 838523540 819748108 721800922 806323865 777522345 308555664 497828109 320543623 311126688 338659706 282443028 310046919 353088135 291027640 324797707 458529973 248392440 418060043 331054876 703297987 679047651 637559915 646118258 646902244 607641280 597367487 534968123 231315000 531485287 553491336 536583683 536563358 591081766 547810884 544809509 599022609 588996794 528713776 609894871 556690967 566737341 606657916 583226929 534151087 fumarate 104517661 56780064 28761784 101886182 22717185 35823165 25312376 33245512 62001529 25110281 24509409 21944802 23452043 24422943 23649178 20851216 10702684 N/F N/F N/F 494705 N/F N/F 17783075 35735073 38991672 33408325 35284450 38922419 33092436 339192395 65734198 217860241 193592055 244213561 314581736 248785809 318611802 208747016 42105836 103221135 96304922 98240018 113040839 111738883 97185384 46753533 150003057 phenylalanine 408118321 119579217 126593598 121008720 142593487 152014280 130242608 146180773 192084937 467240594 686209697 530653464 639687170 609647205 659282624 637298923 230296332 N/F N/F 1388105 N/F 972263 1504489 433339176 842708406 1003146949 978720249 836645581 1286199486 1203815137 666846912 152116262 463788827 202888466 380797758 369421839 405361291 653986211 322141665 85861182 225699455 249655727 209498958 356174615 224613661 221068405 87167027 398514707 FUMARIC ACID_13C4 N/F 206229 198081 234374 368454 389528 302759 408990 162670 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F glutamate 285715501 72237417 41314870 191557841 54404354 75999799 47027126 116860489 112443348 14439706 22887431 21539233 19967351 16604003 18194569 11619357 13495017 1893663 1322873 2253846 3199068 2292908 4710714 14856438 23446954 18396368 17549712 12474152 248308 11734769 1028065903 325091486 787576900 446416504 990633173 767541375 949896630 1350607099 770595600 775410979 1855830478 1794017565 1444082299 2335826173 1740415514 1851575994 805464732 3270170719 PALMITATE_U-13C16 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F palmitate 4219867293 704281448 488682515 962688832 1196531436 798651681 589524049 737118421 1329022794 328695043 250043343 371808121 301294512 294607291 327117318 296498062 137563642 N/F 2514575 N/F N/F N/F N/F 150888336 322923237 364344171 341107736 293320501 381505419 291430451 1684508839 283098515 873112441 544254806 1140480393 1184287040 1151767211 1633179427 725591568 45487955 283967978 116084023 187899103 216706257 72474070 135773910 60130954 325841068 "ALPHA-KETOGLUTARIC ACID_1,2,3,4- 13C4" N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 1855905 1188122 713866 1504579 837589 705010 1137644 N/F 1703447 N/F N/F N/F N/F N/F N/F N/F 5021539 936670 2052002 2219407 N/F 397175 1761743 5019813 N/F aspartate 132100038 20417170 18767069 75011955 19600571 29080858 15305687 40236536 29488457 5888339 6952596 5055656 2641060 2218321 2525133 3297623 2397020 398617 N/F 1519118 1786379 943842 2055282 4368898 4471957 5808740 4270883 4953474 4998549 5820938 354213438 113257529 278842201 138104195 249800188 269275795 300328574 345032521 207875076 398707746 718104141 784682516 594751868 902603050 656048633 694959995 365307383 1060660147 glycine_13C2-15N 915077 1101655 1183623 1127754 1308485 1589153 1202310 1494479 1157238 2224964 2003704 2512176 2240945 1912438 2214705 2362844 3270839 1461851 1906907 2455754 1790448 2350910 2124379 4034355 3513869 3876393 3017471 3448472 3534277 3631652 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F "CITRIC ACID_1,5,6-CARBOXYL-13C3" N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Isoleucine-13C6-15N 189545096 176880939 215666283 259564002 246464017 256511996 192886868 228695013 219839150 184991929 266867889 201246204 213577347 147414993 202227415 148375722 294262023 223270047 258919111 444500075 272556576 393097718 311607379 272202572 164103116 158497209 161750645 179491679 144456930 173196759 9891715 28594952 13941121 27150530 13142027 21207733 14494550 14843336 25033864 38761547 24541878 26995014 24066841 22181083 22125717 31083776 37427723 21208012 citrate 1702592662 1336955019 1598663380 1761965301 1695815644 1728961231 1831271317 1689686700 1265365383 3095645206 3285736031 3051278083 3091095282 3286950939 3161378928 3475207474 1749395497 12345728 36710272 22727345 30718476 29294973 30495935 2408666149 4789694300 4935502793 4246971893 4959277723 4785247186 5642382752 1081110934 164448667 194321316 730353063 1202266798 1040429754 643991590 1285042846 679956151 221668194 1036115407 741253384 966598130 1170304029 1101661834 872475976 353844748 1968067518 L-TRYPTOPHAN_13C11 N/F 43444539 54704774 56081426 62425180 62693097 45787255 52697214 51545170 13121291 23630955 19740008 20907843 20862294 17716522 21293719 22827290 16985324 17900686 33250181 19634977 30305031 21792664 50837166 46611149 45799427 41226667 47891614 42778348 41144151 19194340 22254987 20455373 29617024 24299220 22253725 22389481 22238940 26210411 33743945 31067712 30735275 32650145 29746563 31166218 33563109 32553534 27122756 serine 107519141 28066084 55188343 42641580 48662436 31019509 47073242 39535598 34477605 156054697 317046070 235591157 312528890 203935374 285484076 196560926 126826249 2387850 3104499 3801558 2951269 3875638 3028204 289485117 540480803 732727365 456345214 569590812 504997004 473712821 163340562 87813486 190123186 45651794 150968176 92358785 153111183 127795983 65277015 89864744 173716211 227847631 131422865 302444048 163455721 189075767 86788008 304570198 leucine 2032372381 705272522 815971336 677151077 915578109 867490162 915916136 881569658 1020154848 1957128565 3547378468 2167186203 2580020543 2480892242 2640427957 2657765807 885201319 N/F 2987774 5210387 N/F 4454991 N/F 2387468453 5937922898 6340168903 5698768537 5080031355 3909071161 5707991066 4199147828 981106311 3443397909 1522112052 2551064362 2401996557 3219366069 3939943237 2209225257 518593636 1336444585 1446184352 1199292393 1984904360 1337274450 1293441325 558244406 2049110382 lysine-13C6-15N2 81082535 68838005 78765921 75585085 88820742 86568144 74766610 85633521 78114070 125040102 106671309 110041948 110259143 103490850 111362811 121898565 125535950 44244627 67939280 89842095 65244132 86968028 69958552 128950944 110313506 112298293 101411355 112281516 109332589 102730031 6899601 10405509 9333768 12057570 8308858 6814499 7486213 6410277 9044521 14543179 11176908 10447152 10783466 10742342 10025664 10631063 14347464 10101631 cystine 33169487 95284570 133343596 124240392 68395390 188101107 111036101 187866945 159790091 44466334 72756577 70136649 77250317 89014690 78316651 80592105 27703297 N/F N/F N/F N/F N/F N/F 44412773 106307913 121724135 102856795 102221422 99632219 120506554 N/F 784055 N/F N/F N/F N/F N/F N/F N/F 2162297 1377704 1675914 1019954 2147585 962229 909122 1361732 1041010 alanine 1138678928 532556596 484174436 961290848 533471735 579557939 528698015 720359107 672885419 1068636773 1256588635 1242762381 1193436362 1347732007 1241940338 1337642350 620901214 1835881 N/F 3933663 2555753 2916061 3566479 1020287191 2121108532 2074644862 1844794660 1991291290 1881507337 2088078835 2256106932 903972395 1798449212 1325055020 1631668163 2116703909 1728233492 2271337052 1453436623 396977638 1033909896 1013676845 796126870 1247782291 1124479218 893424649 494988078 1554528726 threonine-13C4-15N 42020904 53181903 52191765 44091756 57689819 69678299 54764668 59680554 55403554 72707423 86037549 82751527 86814966 79905118 78093506 87442997 146861968 106408651 121107509 208466273 123353673 199667696 145129642 79059315 49039204 50984726 47416543 52261752 49981032 49203392 4465089 9254549 5532864 6602906 5580627 3878519 4476813 2922117 4374772 9067982 5318589 6422356 6723815 5440792 5982402 6615677 9739121 5889841 proline-13C5-15N 654513125 748025763 850922781 924104185 943195402 961223237 748012853 907117483 877094194 1088873853 1111847403 995997300 927725883 923255250 876145634 956405897 1314685268 711349852 988524910 1323732290 987122723 1217483879 1111490850 1127111446 728591403 696825505 698316119 722535746 742564911 648579140 92703569 142767450 105566323 145769098 120929502 107618668 116839500 84299813 127823114 174178030 118298496 106942909 128408339 99779939 104192753 128546059 164177393 101000510 niacinamide 1819982867 1164224385 577304663 3088247682 746436684 1176994406 502398854 1246223811 1889067544 801092492 1073812873 715378977 343830411 613218879 345495801 504411956 413512990 N/F N/F 3605582 N/F N/F N/F 354775664 1223793305 861366576 1135155360 616326864 589658420 766730213 42936875221 14274217164 25907659032 20722123829 34479515137 37473790051 36640392643 42856349773 27211886172 3224332015 8045239834 5653783353 7256466529 7642255717 7883644331 6736580992 3491765441 9757207975 tyrosine 953406625 291463632 375949364 312138143 362933323 337421190 365047118 326380790 458219959 556991794 1201161740 760261746 944838585 851411629 1010382726 900983450 401093289 2103236 2212101 2959799 3130806 2813226 3811383 1052329963 1565921543 2078822263 1594513639 1635953308 2590949505 1976396433 1524309652 281852264 1342380773 719198241 1017457890 950165616 1179181827 1378037504 895635045 319557009 553069662 637740106 515272698 776860082 540665176 598995530 287745463 778343834 methionine-13C5-15N 63722201 5749015 214334 57380970 5287441 32344905 6703792 40249664 35545816 103629693 173162947 30799355 27245961 26867214 29954596 25490041 10886436 N/F N/F 2610053 N/F 2303231 140623 62313406 137035076 157250840 78912034 139178459 152217315 97934609 23195498 27803872 28614646 42401534 28923979 28869846 26531520 26798720 36429608 35496702 41612710 34827495 43072479 35464836 38473632 41556805 37315070 36899196 proline 3678087238 1648529872 2753279459 2495637517 2313371515 1967059361 2480223046 1749331000 1902209097 8542539003 14156166283 11101432845 12232447573 13067732174 11310064227 12109733316 4712653601 20196506 21112585 40644328 42406750 33284106 43684165 9492468810 16603987070 17360689027 15645815030 16964112915 15224262497 17560976928 7216772076 2353643366 5737878567 3601232395 5016417971 5346869646 5750012881 6866123826 4823639943 3264283852 7220956612 7313293678 6252565669 8895421001 8159922761 6681483034 3890560851 10895837211 creatinine 1132257650 544245433 670779491 954508776 772770049 617552910 834258645 694900961 736118411 933629478 1585005888 1290818048 1177210892 1081051479 1184441549 1106556374 570488514 N/F N/F N/F N/F N/F N/F 945940240 2206349907 2508442339 2042616742 2371709153 2222847696 2281637334 1048365039 46049916 490997350 330449768 814400511 614531693 1074984417 797415622 393892017 99970037 352549628 276888838 358623605 461765545 341984318 302857051 125575284 637314824 valine 1161383237 583295584 751086794 723531701 785531904 872644550 764488837 844082095 1043306257 1223707555 2260996469 1424398407 1627081809 1890053621 1765684224 1850664957 832364721 N/F N/F 15565033 N/F 6931036 N/F 1839374491 3589232996 3900520611 3724383699 3385446871 3221817725 3790660751 1925161746 586257962 1606419439 844198876 2295497434 1378634104 1516746709 2341059743 1343881489 399948481 890310329 1157537263 860001066 1306897891 1233921206 844915456 450991397 1575162143 "glutamate-13C5,15N" 14823878 11474223 12145821 13144742 13884771 14089925 12443487 14457541 12370177 24959147 22393909 22505799 24625449 21502977 23812339 24722309 24474015 12065816 16112926 16810694 16670546 16934426 16298202 38972599 36129859 37272766 35591749 39274300 38008054 38674125 275063 3360187 2203226 2682945 313359 689329 1074691 580551 1736327 4855321 3039382 3428982 3633035 3085647 2861952 3522656 4965824 2997138 tyrosine-13C9-15N 179468092 187316227 228432501 229162115 254851613 251272582 194299588 238299561 228873992 235959757 246693386 240863521 225234887 225507529 212005710 247006235 312293032 191143281 239715740 363257115 234896537 329090237 262383144 351821697 261698316 251610897 252659890 272844607 268566324 239571726 22577962 31532698 27882168 34538317 28079659 24109313 28162029 20516784 28705208 52467088 36425962 32066845 37961765 31225443 31881534 37857454 49769900 30332429 cysteine_13C3_15N1 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F "1,4-BUTANEDIAMINE_13C4" N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F alanine-13C3-15N 7975811 16843241 18080125 10014794 19669805 20472797 16888601 17106983 14391357 18358378 17465147 17467384 19632045 15404569 16744431 17404175 32090561 29952875 39822830 51389762 36113944 47434671 43079268 30301797 22533112 22383249 20260368 23026600 21973246 19468364 1596352 4452014 3546424 3971143 2853640 1188750 3186715 1497471 2495701 6729282 3736110 3958874 3822660 3393170 2767232 4020472 6388195 2178871 cystine-13C6-15N2 22561357 24013017 27958875 26488078 27491781 29098911 22320655 28093704 23753627 24100491 33065900 39551177 38688970 36860593 37592165 40756262 45865378 27095449 27442295 37113782 25341909 35206027 29041995 21803152 18440481 19210790 18764003 19329728 20204565 18677297 N/F 1158696 N/F N/F N/F N/F N/F N/F N/F 1411789 595630 868816 679108 298423 397342 956920 1474349 N/F phenylalanine-13C9-15N 614048930 564452686 760580604 772631258 851959667 804665786 641328569 721730079 697593750 983785568 1281317266 890518838 859996661 813455003 761628579 913906496 1032537407 695710835 734799389 1305359833 564549285 1119663685 855999930 1345831761 1000218782 930253354 920390490 1044713144 948957736 952262339 97776306 121441354 115193619 123455383 110645637 104408909 113561490 91230578 117934738 156669778 129667268 106432711 135820674 118509710 114841356 133916599 149875792 113692116 histidine 1161123380 1273505923 2112970183 665683867 1595596821 1612638360 1635515057 1216231115 1406502233 1067646368 4196364470 2751203772 4690560754 3522859036 4717496250 3829902656 2159184779 1860483 N/F N/F 5568605 10084742 15410228 3363219104 2233970484 3333852838 2675153342 2552435413 3065187551 4696366401 9741698023 3105633093 9121431289 4938680403 7331927456 6900237476 8718188801 8418989045 6605761928 1390800208 1604848489 1920151596 1676611843 2237841684 1845713398 1804399435 1380932538 1973674072 "1,4-BUTANEDIAMINE" N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F valine-13C5-15N 105119814 102901377 119031982 131088672 139397148 129870111 109485206 124431287 122172049 126400014 144742393 125046100 115442691 127409253 115657829 125529265 171232417 118062684 151353788 209762042 152284643 191612841 174639903 173727297 128502976 117041163 112368150 122148752 123127390 104395216 15536749 20067287 17383175 20796920 18685304 16782021 17095706 15027206 18678274 27269394 22197025 18127795 21487898 19794257 19513382 21404627 24526301 19737964 serine-13C3-15N 7884726 8053985 7852636 8371442 10534501 10368424 8180257 10203420 7758139 13756300 14906714 16950405 15631823 16995471 15110754 16361571 24131226 10005434 10916603 15458406 10613516 15307402 12842663 20769545 17630389 19477026 13988608 17548993 17147366 16269217 N/F 866044 N/F N/F N/F N/F N/F N/F N/F 1131811 770384 403744 767160 527092 473715 537222 1171885 579892 HYPOXANTHINE_13C5 N/F 11677546 17141160 15430831 22217720 20963609 14704409 12081973 16775264 2267548 12228227 966231 570526 2404660 737739 1425225 2244655 5146721 2432672 17747404 1002507 11521255 5987472 9972682 7325641 7208244 6522823 7483899 8647030 7145639 10679225 10804644 6953810 9928700 10834553 13659164 9517905 11441108 11121033 9804631 7604202 6439755 8143865 8507740 8231039 10581889 10741470 5667058 INDOLE-3-ACETIC ACID 1990210 7093594 9323691 4028261 7957266 7166261 7670258 6990634 8092572 436198 2761382 787435 2110057 638533 2963611 2012716 251702 N/F N/F N/F 56140 N/F 401014 1301057 3553356 6959068 2888699 5271934 8010939 7621013 362020 44865 299560 64696 164574 246697 275209 375858 433309 40493 188176 35303 65654 171399 95725 123768 10550 272243 aspartate-13C6-15N4 11465447 9909784 10830618 10566665 11308787 12002207 10719473 12261572 10871878 20973525 20262522 20065440 21792568 19075074 20224533 21946582 20894669 11773327 14730496 16134689 14614372 16045219 15354032 36240210 33487125 33225718 33015743 35181342 34042830 34909606 144955 2952518 2216827 2361824 N/F 392450 999196 735910 1363207 6411942 4657943 4088030 4723075 3724643 3917644 4634186 6727774 3625137 INDOLE-3-ACETIC ACID_PHENYL-13C6 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F "THYMINE_1,3-15N2" N/F 2053764 2274177 2515093 2657668 2962102 2397893 2512776 2552013 1279817 1815201 1359506 1641999 1595312 1383904 1276636 1601482 1101689 1636810 1974952 892710 1751710 1566678 2713120 2544090 2547360 2835313 2501326 2382178 2575699 1253212 1621672 1464326 1630395 1539396 1285376 1516960 1411666 1353377 1323897 1396046 1375657 1478175 1440177 1275915 1526161 1514738 1436516 L-LEUCINE_13C6 N/F 2686022 2875145 2653673 3115910 3392575 2663730 3005071 2624074 N/F 1110447 272871 862054 N/F N/F N/F 1046323 1133751 1191007 2367220 546421 2526085 1504798 3768956 2727902 2098661 2050381 2420304 2848203 1389327 1031024 1793395 1503604 1836501 1341301 1092615 1652689 645090 1403163 2152644 1851614 1841291 1950756 1747854 1748243 2050932 1922876 1399406 L-PHENYLALANINE_RING-13C6 N/F 119890702 166612520 170935815 190120546 180736778 143336465 157464007 152174922 54507774 84366656 46630364 44979712 49326697 38777037 44834658 61676421 66466401 66972987 138505647 39390039 113893827 78595563 147889374 115524009 102648014 105562706 111222170 102711988 103093907 68465056 72654704 69376026 79558375 72033934 70301235 75765502 70017344 75711122 89294951 78713572 68118260 85751420 70735076 73743864 80733990 86637544 62638628 glycine 14126882 5296961 5585538 8712766 6806474 4563670 4574584 7179222 8027663 12648448 9806330 9620720 10472762 10389176 9699573 9709244 7861095 N/F 1084551 1493217 1011049 1739265 1444784 15138271 30483699 35964084 24730277 35112574 28652011 35223103 156115724 34265176 116901469 51907198 135002414 112827165 136952290 127332836 79334083 37842633 94345108 88210509 89272650 101625241 88053042 80701532 49609950 129653633 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name SODIUM PALMITATE_U-13C16 Alpha-Ketoglutarate isoleucine leucine-13C6-15N NICOTINAMIDE_13C6 "ETHANOLAMINE_1,1,2,2-D4" methionine L-TYROSINE_RING-13C6 hypoxanthine histidine-13C6-15N3 arginine-13C6-15N4 arginine tryptophan lysine THYMINE L-ALANINE_13C3 cysteine_unc pyruvate PYRUVATE_13C3 threonine guanosine GUANOSINE_15N5 CREATININE_N-METHYL-D3 fumarate phenylalanine FUMARIC ACID_13C4 glutamate PALMITATE_U-13C16 palmitate "ALPHA-KETOGLUTARIC ACID_1,2,3,4- 13C4" aspartate glycine_13C2-15N "CITRIC ACID_1,5,6-CARBOXYL-13C3" Isoleucine-13C6-15N citrate L-TRYPTOPHAN_13C11 serine leucine lysine-13C6-15N2 cystine alanine threonine-13C4-15N proline-13C5-15N niacinamide tyrosine methionine-13C5-15N proline creatinine valine "glutamate-13C5,15N" tyrosine-13C9-15N cysteine_13C3_15N1 "1,4-BUTANEDIAMINE_13C4" alanine-13C3-15N cystine-13C6-15N2 phenylalanine-13C9-15N histidine "1,4-BUTANEDIAMINE" valine-13C5-15N serine-13C3-15N HYPOXANTHINE_13C5 INDOLE-3-ACETIC ACID aspartate-13C6-15N4 INDOLE-3-ACETIC ACID_PHENYL-13C6 "THYMINE_1,3-15N2" L-LEUCINE_13C6 L-PHENYLALANINE_RING-13C6 glycine METABOLITES_END #END