#METABOLOMICS WORKBENCH boryana_ptrva_20210422_081219_mwtab.txt DATATRACK_ID:2590 STUDY_ID:ST001767 ANALYSIS_ID:AN002874 PROJECT_ID:000000 VERSION 1 CREATED_ON May 4, 2021, 3:25 pm #PROJECT PR:PROJECT_SUMMARY This study aimed to optimize the detection of several key redox-reactive PR:PROJECT_SUMMARY metabolites from mammalian cells and tissues. We explored three different PR:PROJECT_SUMMARY chromatographic methods and optimized sample preparation, extraction buffer and PR:PROJECT_SUMMARY conditions as well as mass spectrometry detection parameters. The established PR:PROJECT_SUMMARY method was tested and validated using biologically relevant ROS-inducing PR:PROJECT_SUMMARY conditions. This study can be a valuable resource for the metabolomics PR:PROJECT_SUMMARY community. PR:INSTITUTE Boston Childrens Hospital PR:DEPARTMENT Pathology PR:LABORATORY Naama Kanarek PR:FIRST_NAME Boryana PR:ADDRESS 300 Longwood Av, Boston, MA, 2115, USA PR:EMAIL boryana.petrova@childrens.harvard.edu PR:PHONE 6173557433 PR:PROJECT_TITLE Redox metabolism measurement in mammalian cells and tissues by quantitative PR:PROJECT_TITLE LC/MS method (part IX) PR:LAST_NAME Petrova #STUDY ST:STUDY_TITLE Application of the redox metabolite detection method for mammalian tissues (part ST:STUDY_TITLE II) ST:STUDY_SUMMARY This study was aimed at optimizing redox metabolites detection from mammalian ST:STUDY_SUMMARY tissues. Three different chromatographic conditions were compared as well as ST:STUDY_SUMMARY three different extraction conditions. This study was run on Accucore Amide ST:STUDY_SUMMARY HILIC chromatography ST:INSTITUTE Boston Children's Hospital, Harvard Medical School ST:DEPARTMENT Pathology ST:LABORATORY Naama Kanarek ST:LAST_NAME Petrova ST:FIRST_NAME Boryana ST:ADDRESS 300 Longwood Av, Boston, MA, 2115, USA ST:EMAIL boryana.petrova@childrens.harvard.edu ST:PHONE 6173557433 #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 - blank1 Factor:- RAW_FILE_NAME=20201009_QEF1_Acc_liver_kidney_BP_blank_end1; Other=- SUBJECT_SAMPLE_FACTORS - blank2 Factor:- RAW_FILE_NAME=20201009_QEF1_Acc_liver_kidney_BP_blank_end2; Other=- SUBJECT_SAMPLE_FACTORS - blank3 Factor:- RAW_FILE_NAME=20201009_QEF1_Acc_liver_kidney_BP_blank_start1; Other=- SUBJECT_SAMPLE_FACTORS - blank4 Factor:- RAW_FILE_NAME=20201009_QEF1_Acc_liver_kidney_BP_blank_start2; Other=- SUBJECT_SAMPLE_FACTORS - liver chunk1 Factor:buffer C_Ell RAW_FILE_NAME=20201009_QEF1_Acc_liver_kidney_BP407; Other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - liver chunk2 Factor:buffer C_Ell RAW_FILE_NAME=20201009_QEF1_Acc_liver_kidney_BP408; Other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - liver chunk3 Factor:buffer C_Ell RAW_FILE_NAME=20201009_QEF1_Acc_liver_kidney_BP409; Other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - kidney1 Factor:buffer C_Ell RAW_FILE_NAME=20201009_QEF1_Acc_liver_kidney_BP410; Other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - kidney2 Factor:buffer C_Ell RAW_FILE_NAME=20201009_QEF1_Acc_liver_kidney_BP411; Other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - kidney3 Factor:buffer C_Ell RAW_FILE_NAME=20201009_QEF1_Acc_liver_kidney_BP412; Other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin" SUBJECT_SAMPLE_FACTORS - pooled sample Qca Factor:- RAW_FILE_NAME=20201009_QEF1_Acc_liver_kidney_BP425_pool1x_a; Other=- SUBJECT_SAMPLE_FACTORS - pooled sample QCb Factor:- RAW_FILE_NAME=20201009_QEF1_Acc_liver_kidney_BP425_pool1x_b; Other=- SUBJECT_SAMPLE_FACTORS - pooled sample QCc Factor:- RAW_FILE_NAME=20201009_QEF1_Acc_liver_kidney_BP425_pool1x_c; Other=- SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/3 dilution Factor:- RAW_FILE_NAME=20201009_QEF1_Acc_liver_kidney_BP426_pool03x; Other=- SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/10 dilution Factor:- RAW_FILE_NAME=20201009_QEF1_Acc_liver_kidney_BP427_pool01x; Other=- SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/10 dilution a Factor:- RAW_FILE_NAME=20201009_QEF1_Acc_liver_kidney_BP427_pool01x_a; Other=- #COLLECTION CO:COLLECTION_SUMMARY All animal care and experimental procedures were approved by the Institutional CO:COLLECTION_SUMMARY Animal Care and Use Committees of Boston Children’s Hospital. Mouse strain CO:COLLECTION_SUMMARY used was C57BL/6. Pure CSF samples were collected from the cisterna magna [39]. CO:COLLECTION_SUMMARY Blood samples were collected from the retromandibular vein. The samples were CO:COLLECTION_SUMMARY coagulated and centrifuged. Liver and kidney were collected and flash frozen. CO:COLLECTION_SUMMARY Tissue chunks were cut on a glass plate while kept chilled on top of dry ice. CO:COLLECTION_SUMMARY K562 cells used in this manuscript were authenticated by short tandem repeat CO:COLLECTION_SUMMARY analysis and tested negative for mycoplasma. Cells were cultured in RPMI CO:COLLECTION_SUMMARY (Genesee Scientific) up to a density of 2 Million cells per ml. For redox CO:COLLECTION_SUMMARY chemical treatment experiments, cells were seeded at 1 Million cells per ml cell CO:COLLECTION_SUMMARY density in 6-well plates and drugs were added for 4h at the following CO:COLLECTION_SUMMARY concentrations: methotrexate: 5 µM; oligomycin: 80 µg/ml; H2O2: 1 mM; diamide: CO:COLLECTION_SUMMARY 0.5 mM; DMSO, which served as control: 0.6 µl per 1 mL of cell culture media CO:COLLECTION_SUMMARY (equivalent to volume used for oligomycin). CO:SAMPLE_TYPE Liver/Kidney #TREATMENT TR:TREATMENT_SUMMARY Buffer only #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Metabolites were quenched as quickly as possible while working with the samples SP:SAMPLEPREP_SUMMARY at low temperatures. Cells were handled at 4ºC or on dry ice, extraction buffer SP:SAMPLEPREP_SUMMARY was pre-chilled at -20ºC. Samples were analyzed by LC-MS on the same day of SP:SAMPLEPREP_SUMMARY extraction (if impractical, best alternative is to store dried samples at SP:SAMPLEPREP_SUMMARY -80ºC). Unless indicated otherwise, 1 million cells or about 2 mg of tissue was SP:SAMPLEPREP_SUMMARY extracted per condition and a minimum of three replicates per condition was used SP:SAMPLEPREP_SUMMARY in each experiment. K562 cells that are non-adherent, were collected by brief SP:SAMPLEPREP_SUMMARY centrifugation at 4ºC using a table-top centrifuge (4,500 rpm, 1.5 min) and SP:SAMPLEPREP_SUMMARY washed briefly in 0.9% NaCl (high grade salt and LC-MS-grade water Fisher SP:SAMPLEPREP_SUMMARY Scientific W6500 or Sigma Aldrich 1.15333). 300 µl of prechilled extraction SP:SAMPLEPREP_SUMMARY buffer were added per sample. For tissues – chunks were crushed using a SP:SAMPLEPREP_SUMMARY hand-held homogenizer (VWR 47747-370) with several pulses while keeping the SP:SAMPLEPREP_SUMMARY samples on ice. 300 µl of prechilled extraction buffer was used per 2 mg of SP:SAMPLEPREP_SUMMARY tissue. Extraction buffer “A”: 40:40:20 of acetonitrile:methanol:water, SP:SAMPLEPREP_SUMMARY supplemented with 0.1M formic acid and 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). Extraction buffer “B”: 80% LC-MS-grade SP:SAMPLEPREP_SUMMARY methanol, 20% 25 mM Ammonium Acetate and 2.5 mM Na-Ascorbate prepared in LC-MS SP:SAMPLEPREP_SUMMARY water and supplemented with isotopically labeled internal standards (17 amino SP:SAMPLEPREP_SUMMARY acids and isotopically labelled reduced glutathione, Cambridge Isotope SP:SAMPLEPREP_SUMMARY Laboratories, MSK-A2-1.2 and CNLM-6245-10). Extraction buffer “C” and “C + SP:SAMPLEPREP_SUMMARY Ellman’s”: Solution 1: 100% LC-MS Methanol Solution 2: 25mM Ammonium Acetate SP:SAMPLEPREP_SUMMARY and 2.5mM Na-Ascorbate in LC-MS water supplemented with isotopically labelled SP:SAMPLEPREP_SUMMARY reduced glutathione and isotopically labeled internal standards (17 amino acids SP:SAMPLEPREP_SUMMARY and reduced glutathione, Cambridge Isotope Laboratories, MSK-A2-1.2 and SP:SAMPLEPREP_SUMMARY CNLM-6245-10). Ellman’s reagent (5,5′-Dithiobis(2-nitrobenzoic acid),D8130, SP:SAMPLEPREP_SUMMARY Sigma Aldrich): 20 mM in “Solution 2”. Final composition is 80% solution 1 SP:SAMPLEPREP_SUMMARY and 20% solution 2. Samples were vortexed briefly (10 sec) and sonicated for 3 SP:SAMPLEPREP_SUMMARY min in a 4ºC water bath. Samples were then centrifuged for 10 min, 4ºC, at SP:SAMPLEPREP_SUMMARY maximum speed on a benchtop centrifuge (Eppendorf) and the cleared supernatant SP:SAMPLEPREP_SUMMARY was transferred to a new tube. Samples were dried using a nitrogen dryer while SP:SAMPLEPREP_SUMMARY on ice, and special attention was given to minimize the time of drying and to SP:SAMPLEPREP_SUMMARY not let samples idle in the dryer (Reacti-Vap™ Evaporator, Thermo Fisher SP:SAMPLEPREP_SUMMARY Scientific, TS-18826) once the drying process was completed. Needles were SP:SAMPLEPREP_SUMMARY continuously adjusted to the surface of the liquid as the samples evaporated to SP:SAMPLEPREP_SUMMARY expedite the drying process. Samples were reconstituted in 30 µl LC-MS-grade SP:SAMPLEPREP_SUMMARY water by brief sonication in a 4ºC water bath. Extracted metabolites were spun SP:SAMPLEPREP_SUMMARY for 2 min at maximum speed on a bench-top centrifuge and cleared supernatant was SP:SAMPLEPREP_SUMMARY transferred to LC-MS micro vials (National Scientific, C5000-45B). A small SP:SAMPLEPREP_SUMMARY amount of each sample was pooled and serially diluted 3- and 10-fold to be used SP:SAMPLEPREP_SUMMARY as quality controls throughout the run of each batch. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Accucore-HILIC chromatography: One ml of reconstituted sample was injected CH:CHROMATOGRAPHY_SUMMARY into a Thermo Fisher Scientific™ Accucore™ 150 Amide HILIC (150x3 mm, 2.6 mm CH:CHROMATOGRAPHY_SUMMARY particle size; Thermo Fisher Scientific) operated on a Vanquish™ Flex UHPLC CH:CHROMATOGRAPHY_SUMMARY Systems (Thermo Fisher Scientific, San Jose, CA). Chromatographic separation was CH:CHROMATOGRAPHY_SUMMARY achieved using the following conditions: buffer A was acetonitrile; buffer B was CH:CHROMATOGRAPHY_SUMMARY 20 mM ammonium carbonate, 0.1% ammonium hydroxide. Gradient conditions were: CH:CHROMATOGRAPHY_SUMMARY linear gradient from 20% to 80% B; 20–20.5 min: from 80% to 20% B; 20.5–28 CH:CHROMATOGRAPHY_SUMMARY min: hold at 20% B. The column oven and autosampler tray were held at 35 °C CH:CHROMATOGRAPHY_SUMMARY and 4 °C, respectively. CH:CHROMATOGRAPHY_TYPE ACC-HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Thermo Accucore 150 Amide HILIC (150x3mm, 2.6um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS HESI #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS ppm MS_METABOLITE_DATA_START Samples blank1 blank2 blank3 blank4 liver chunk1 liver chunk2 liver chunk3 kidney1 kidney2 kidney3 pooled sample Qca pooled sample QCb pooled sample QCc pooled sample QC 1/3 dilution pooled sample QC 1/10 dilution pooled sample QC 1/10 dilution a Factors Factor:- Factor:- Factor:- Factor:- Factor:buffer C_Ell Factor:buffer C_Ell Factor:buffer C_Ell Factor:buffer C_Ell Factor:buffer C_Ell Factor:buffer C_Ell Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- 1-methylnicotinamide N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F "2,3-BPG" N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 2-aminoadipate N/F N/F N/F N/F 393939578 987860360 82789663 132835667 403635159 95006405 158314271 391529483 337955461 126792510 63067977 61682018 2-aminobutyric_acid N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 2-hydroxyglutarate N/F N/F N/F N/F 79049411 120793098 66398514 124097717 180995496 210389203 109824432 128881759 73616046 35045719 19949220 24993705 2-oxoadipate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 2-oxobutyric_acid N/F N/F N/F N/F 52786908 61466977 44521737 53922936 43564230 70978504 77622247 70028307 54542688 12550045 3373857 8481327 3-methyl-2-oxobutyrate 4918661 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 3-methyl-2-oxopentanoic_acid N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 182304757 N/F N/F N/F N/F N/F 3-phosphoglycerate N/F N/F N/F N/F 7693520 12863326 N/F 6020096 9620116 9757552 N/F 10393367 7035084 N/F N/F N/F 3-ureidopropionate N/F N/F N/F N/F 106236526 104248516 54954325 189376444 223731284 231439874 128261478 146745405 103853706 27726458 12074617 13890543 5-Hydroxyindole-3-Acetate N/F N/F N/F N/F 4584461 5841681 2337488 2592444 2988380 3449777 1694417 4201410 2061593 712944 N/F N/F 6-phosphogluconate 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 acetoacetate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Acetyl CoA N/F N/F N/F N/F 17723772 19730263 12304805 1875635 2517424 2906132 8134788 8661353 6907444 1365025 396443 385294 acetylalanine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 5379060 N/F N/F N/F N/F N/F acetylaspartate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F acetylcarnitine N/F N/F N/F N/F 887613214 1420369845 505143344 640358753 808756836 1038445713 745581472 815852451 592236736 168154775 56690955 60117578 acetylglutamate N/F N/F N/F N/F 31090340 34457874 19927073 3067160 4518960 3502726 10286269 15857968 12968629 3589580 987435 N/F acetylglutamine N/F N/F N/F N/F 126192645 151012606 69429761 22943327 26729023 34579191 62564769 74543788 53326753 14068771 7452750 5055807 acetylglycine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F acetylmethionine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F acetylserine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F adenine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F adenosine N/F N/F N/F N/F 718527705 1449816854 486346851 1213392885 1711142230 1416506266 931180184 1154533335 884307913 271276630 87157140 104693825 ADP-ribose N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F ADP N/F N/F N/F N/F 104575017 126182996 83605760 49539705 57873938 73538984 73931726 78157894 60962590 13394816 4160211 4251180 AICAR 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 alanine-13C3-15N N/F N/F N/F N/F 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F ALA_HyP_114 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 1139155 N/F N/F N/F N/F N/F allantoin N/F N/F N/F N/F 23354397 27014875 29037577 18772084 18988345 20872612 31128960 34354784 20930610 16688970 8109810 5955035 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 Alpha-Lipoic Acid N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F AMP N/F N/F N/F N/F 1284836389 1656485249 907709347 884896523 1059534770 1367157782 1074898071 1244821598 935031821 278871267 149166320 188007313 anserine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F "arginine-13C6,15N4" N/F N/F N/F N/F 7128007 9608016 7300976 12088884 12264980 15638647 9889428 10954598 5622394 1205747 N/F N/F arginine N/F N/F 232017409 6736527 27442180 6393057 13617283 244137681 269150453 334449841 90332540 149522484 77789128 28035269 8336864 8010683 argininosuccinate N/F N/F N/F N/F 106525872 109340580 42628910 53088395 60276670 36004724 41785980 71177504 56878628 17351293 22439444 21909110 ascorbate N/F N/F N/F N/F 23127915 N/F N/F 11769552 N/F N/F N/F N/F 34393025 N/F N/F N/F asparagine N/F N/F N/F N/F 97558843 104248516 49481139 152445691 179718556 215048377 104857080 139573430 88227328 22696994 12123451 11278206 aspartate-13C6-15N4 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F aspartate N/F N/F N/F N/F 538409117 631440816 341811042 1574806735 2458843242 3038713054 1240160442 1450640650 989821998 248616276 114047978 157018897 asymmetric dimethylarginine (ADMA) N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F ATP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F beta-alanine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F betaine N/F N/F N/F N/F 4052404843 11034853791 4432179401 3429788782 3246934150 6298347206 4767387571 5183307812 3611915649 1069222987 463927389 530912669 biotin N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 1477949 N/F 999251 N/F Butyrylcarnitine unc N/F N/F N/F N/F 3722928 N/F N/F 3921396 4386686 2222022 1333804 4192187 2808592 367295 N/F N/F C5 Carnitines unc N/F N/F N/F N/F 6016714 5958876 2588232 2947345 3996069 2383806 N/F N/F 3689438 1085684 N/F N/F cAMP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Carbamoyl Aspartate MS2 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F carnitine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F carnosine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F CDP-choline N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F CDP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F choline N/F N/F N/F N/F 114462844 159811159 80852291 11673113 18572963 10108988 36580771 43915511 50304021 6741179 3696157 3416074 cis-aconitate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F citrate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F citrulline N/F N/F N/F N/F 232355140 235045710 124875364 87900579 67713870 95947263 96957135 150958231 115448487 27692560 15883185 10863847 CMP N/F N/F N/F N/F 12807683 8135567 7732907 9346891 10999557 12439864 9827209 10107329 8858527 1238572 N/F N/F Coenzyme A N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F creatine N/F N/F N/F N/F 1371975169 1741267979 749959954 3188636954 3808153358 4240530101 2002811023 2419815395 1602560527 450672632 188332992 235371257 creatinine N/F N/F N/F N/F 30806353 39287068 22360184 48404862 57333341 117663172 40120581 49731923 38794671 9020040 2807985 3048815 CTP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F cystathionine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F cysteic_acid N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 cysteine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F cystine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F cytidine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F cytosine N/F N/F N/F N/F 5005979 6474127 2099293 6547353 11032243 12976281 5916845 5373576 5566458 1613538 870359 N/F dATP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F dCytidine N/F N/F N/F N/F N/F 4145374 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F dihydrofolate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F dihydroorotate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F dihydroxyacetone_phosphate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F dimethylglicine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F dTMP N/F N/F N/F N/F 15978496 11878234 12168116 N/F N/F N/F 9692478 7999080 9042713 3362025 N/F N/F dTTP 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 dUMP unc N/F N/F N/F N/F 15667848 41718740 10807441 7337963 12187747 12370116 N/F 18470753 7276846 3353323 N/F 3603704 erythrose_4-phosphate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F F6P_G1P N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F FAD N/F N/F N/F N/F 11245928 12884139 6696479 7539514 9080431 9504316 7781182 9388727 8466013 2393785 862693 352700 folate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F folic_acid N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F formyl_methionine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F "Fructose-1,6-bisphosphate" N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F fumarate N/F N/F N/F N/F 69777375 94250941 27046848 24334284 33495342 30079489 38920859 49543957 34759263 8329176 N/F N/F gamma-aminobutyric_acid N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F gamma-glutamyl-alanine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F GAR 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 GDP 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 Glucose 6-phosphate N/F N/F N/F N/F 132562211 N/F 101771276 34330197 30628600 N/F 97661964 101962213 63785347 22615978 N/F N/F glucose-1-phosphate N/F N/F N/F N/F 132516926 196484611 86453104 23662102 42359993 N/F 98180198 115275625 65353402 22615978 N/F N/F glucose N/F N/F N/F N/F 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-13C5,15N" N/F N/F N/F N/F 4551075 6954930 5834926 3266798 4822021 5720081 3134533 4964575 3015243 1100471 N/F N/F glutamate N/F N/F N/F N/F 1403569963 2050819785 1226378370 2384727738 3458145881 4503255555 2674151035 2653303487 1698916745 664059745 373060350 536879109 glutamine N/F N/F N/F N/F 4533254599 5157007904 3554104381 1139917653 1128957012 1477337959 2628524735 3211489758 2169335181 781204714 416357112 499536142 glyceraldehyde_3-phosphate 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 glycerate N/F N/F N/F N/F 94200737 56278765 69140812 96868849 110550630 91327075 74559145 75506892 88129783 37458385 14796660 13848349 Glycerol 3-Phosphate N/F N/F N/F N/F 52001463 79297234 30397336 12481040 13678172 16438148 29768822 31240653 32083384 9536986 3724422 3567363 Glycerophosphocholine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F glycine N/F N/F N/F N/F 21027704 61049168 13775873 16117120 24448373 26032388 28255974 23823287 15694070 3059562 1365912 1586048 glycine_13C2-15N N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F GMP N/F N/F N/F N/F 72988189 89069604 56353790 58184822 66591700 74725746 62256741 74478053 56908392 15033250 6772045 8858279 GSH-13C2_15N N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F GSH N/F N/F N/F N/F N/F 2794738 2029022 2129724 1171235 1116963 N/F N/F 2140462 N/F N/F N/F GSH_13C2-15N-Ellmans N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F GSH_Ellmans N/F N/F N/F N/F 10097717 27946715 13819403 15389815 24812210 26819827 20830075 19562344 15316295 2531496 829331 974144 GSSG N/F N/F N/F N/F 115881472 204475962 84340373 76568701 20341507 32689538 52298158 93157402 76038211 16997799 8473379 8361264 GTP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F guanidinoacetate N/F N/F N/F N/F 28843581 23033582 33156494 395643853 534590561 522193212 72697966 212750034 145022182 32360408 13142409 26572450 guanine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F guanosine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F histidine-13C6-15N3 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F histidine N/F N/F N/F N/F 17430848 8821775 13341416 5476384 4448383 12406296 6427157 9070120 7789895 1828706 891036 N/F homocitrulline N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F homocysteine N/F N/F N/F N/F 93956907 89771699 53562156 41610180 60522593 42097295 51738275 57291925 51881517 14775279 6145395 7365139 hydroxybutyric_acid N/F N/F N/F N/F 3954651 3977246 4194566 N/F N/F N/F 3474208 2028999 3011734 804384 827136 487966 hydroxyproline_gammaALA N/F N/F N/F N/F 1371457316 1746533813 749916994 3188636954 3808155464 4240509148 2002811023 2419815395 1600230297 449721741 188333006 235351811 hypotaurine N/F N/F N/F N/F 2427653 7061775 5249361 5222681 11182358 7533007 4502049 3867810 4169296 1636172 981345 1270015 hypoxanthine N/F N/F N/F N/F 596048835 1203312536 459547554 1603348301 2671757471 2330728060 1171258390 1532601368 1263149619 354203805 148272449 147692217 IMP 296013 N/F N/F N/F 151319115 257967860 159817514 217590074 296719616 416648745 224623776 246651478 183572442 56129758 27171977 33333870 indolelactate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F inosine N/F N/F N/F N/F 396187311 738736333 351532233 421660093 620808676 511877500 448152604 509482025 398427831 127997804 54901369 62477231 Isoleucine-13C6-15N N/F N/F N/F N/F 10622355 11573836 12990139 7815358 10576200 10304412 6958242 13256024 8130575 3817240 N/F N/F isoleucine N/F N/F N/F N/F 281034729 352224910 263370894 81168057 119518706 160026394 146808795 159095753 111848194 31702704 13604884 21548359 Itaconic Acid N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Kynurenic Acid N/F N/F N/F N/F 4423651 5583837 2469878 1876872 2853985 1789762 2989619 4559079 3629940 1260750 N/F N/F kynurenine N/F N/F N/F N/F 11910434 14992774 5670670 N/F N/F N/F N/F N/F N/F N/F N/F N/F lactic_acid N/F N/F N/F N/F 770189430 1384272288 547630296 394328368 417418239 498650670 624837334 645286675 590136785 187324436 53880946 48881944 leucine-13C6-15N N/F N/F N/F N/F N/F 7293054 5711968 10045418 15443307 6634944 5272787 10021704 8255089 1792065 N/F N/F leucine N/F N/F N/F N/F 407726691 397428674 198895640 242397444 356693597 139961408 157282163 250155224 243074677 52953102 19735088 19764587 lysine-13C6-15N2 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F lysine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F malate N/F N/F N/F N/F 891733411 1198732678 329289684 370229346 425295762 412149451 577677793 570850589 422588586 87841591 32000567 51992584 mannose N/F N/F N/F N/F 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 sulfoxide N/F N/F N/F N/F 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-13C5-15N N/F N/F N/F N/F 15062139 13526331 9006000 10180442 16188573 10773536 6792601 12270304 15045586 2965534 1775676 N/F methionine N/F N/F N/F N/F 228274310 242390950 138852419 233050802 345835865 323864600 182562043 229588095 197836481 56896416 21244653 13128367 methylthioadenosine N/F N/F N/F N/F 11419664 29437972 7930910 14596235 28169430 24740018 37929526 22223634 14427701 3582505 1400765 8102634 myo-inositol N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N-acetylcysteine N/F N/F N/F N/F 85831507 104020027 94314698 87521050 114881944 111086011 86578561 90476795 81464624 23161652 13466249 18325652 N-acetylornithine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N-acetylphenylalanine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N2-acetyllysine 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 N6-acetyllysine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F NAD+ N/F N/F N/F N/F 224734534 266142969 196553304 179239775 222184406 289156370 193845127 211932283 183710986 44869196 14617864 15135813 NADH N/F N/F N/F N/F 13203832 15195101 10970067 10752251 13107504 16883194 11316659 12411577 11123755 2570113 1134503 757516 NADP N/F N/F N/F N/F 15380460 15351852 8780135 7849241 8499920 10896415 11602727 9874296 7278595 1907582 668286 540205 NADPH 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 niacinamide N/F N/F N/F N/F 2148949286 3936567734 879807746 849902364 1130513077 875868714 1579520485 1598696181 1363391737 377103320 134091749 192440746 Nicotinic Acid N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F O-phosphoethanolamine N/F N/F N/F N/F 15797412 20700286 9242157 62082845 71754846 81341278 39102702 42164278 39177123 9799832 2915901 3242611 ornithine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F orotate N/F N/F N/F N/F 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 N/F N/F N/F N/F 4962026 13666803 5212521 10310619 9575536 6370086 4075425 6063317 6301226 2417253 1664931 N/F Pantothenate N/F N/F N/F N/F 41220104 46587656 17096015 181302086 204710920 177403439 95622743 94497327 87624886 27079007 7056401 5234437 Phenylacetyl glutamine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F phenylalanine-13C9-15N N/F N/F N/F N/F 23270456 26280788 23435455 25225547 41304652 30612138 24407103 21255276 24489807 5966942 3178749 3286718 phenylalanine N/F N/F N/F N/F 666053474 822497709 513480071 289343224 418772980 382489990 418794702 459688910 408251022 125175664 45852918 50915342 phosphocholine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F phosphocreatine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F phosphoenolpyruvate N/F N/F N/F N/F 7058855 14677249 3886552 3880304 5412938 6283094 5049790 6717900 4321513 798237 N/F N/F phosphoserine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Picolinate N/F N/F N/F N/F 152294325 252537121 64142359 57470875 68722272 63194782 110360060 109596264 85384642 29631457 14709463 N/F Pipecolate N/F N/F N/F N/F 2730778137 3115921231 2197496675 693905602 714233932 932498351 1524230254 1962520499 1315190664 462762276 270071932 327292236 proline-13C5-15N N/F N/F N/F N/F 7299005 12688477 10123797 11794404 15116330 14882669 11359078 11110892 9828399 3249135 1937992 1395722 proline N/F N/F N/F N/F 911714956 943379644 486014560 267988292 319335274 362102753 391057784 538323997 382761684 91992332 41167942 42111777 propionylcarnitine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F PRPP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F pseudouridine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Pyridoxal N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Pyridoxine N/F N/F N/F N/F 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 N/F N/F N/F N/F N/F N/F N/F Riboflavin N/F N/F N/F N/F 26769270 30731234 13532478 8535162 15659213 18778860 17754343 14223228 14444979 4863860 4366205 1379366 Ribose 1-phosphate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Ribose_Ribulose 5-phosphate N/F N/F N/F N/F 189542534 293730224 149858199 64044454 87507945 94448122 122097458 152438942 104444295 20359501 14559711 11457540 S-Adenosyl-L-Homocysteine N/F N/F N/F N/F 862415794 940646882 685715127 142004148 191090428 214626148 362245098 514592661 380116157 89646215 37148683 43784725 S-Adenosyl-L-methionine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F S-methylcysteine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F saccharopine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F sarcosine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Sedoheptulose-7-phosphate N/F N/F 215792 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F serine-13C3-15N N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F serine N/F N/F N/F N/F 31685205 25236150 22574783 29730217 32430827 40595243 20653309 25616859 23353457 6142606 2390524 2342714 succinate N/F N/F N/F N/F 96546403 128038293 77103762 48993474 49745271 62808173 67773806 63692463 88364821 19299622 N/F N/F taurine N/F N/F N/F N/F 826790835 1153634196 782531871 467736210 431982270 601609368 614924599 661074123 642615465 232042873 87730341 104021658 thiamine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F threonine-13C4-15N N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F threonine N/F N/F N/F N/F 134138784 118417709 81386934 103109370 103241170 75488922 55270725 85158125 85762520 26864208 14918977 8475271 thymidine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F trans-urocanic acid N/F N/F N/F N/F 6199663 3132673 3241417 3345731 7336060 4412778 2525992 4608633 4676656 N/F N/F N/F tryptophan N/F N/F N/F N/F 266189138 305470804 186909963 171412338 213243691 240067031 193474147 206740169 180831442 54187723 20278913 22995051 tyrosine-13C9-15N N/F N/F N/F N/F 29057122 19986684 14494950 20866721 25181186 25540615 14799072 27227979 24329104 6892376 2517948 2454863 tyrosine N/F N/F N/F N/F 534174505 479755174 304617546 250771758 324981599 283922689 255127141 336039784 307018157 105706793 46831127 52408472 UDP-GlcNAc N/F N/F N/F N/F 50038469 76379461 33327025 17932549 26571672 30490392 33656210 37877491 26933795 8305220 3927290 4263141 UDP-hexose N/F N/F N/F N/F 120601439 175254317 86524329 61942327 89580732 98561566 96327889 104085769 74314978 22072752 10217355 15390842 UDP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F UMP N/F N/F N/F N/F 130625974 253787494 138395308 36149177 51005166 66110791 117727589 119555932 80974143 25236015 15826743 19939961 uracil N/F N/F N/F N/F 27515694 59994604 12530465 19160663 24565061 11293627 22782672 27531837 22661480 8254835 3481011 4095418 uric acid N/F N/F N/F N/F 479241600 797062856 500357658 110790453 139630531 121827046 292159513 386314100 316023377 145371393 62506833 89317632 uridine N/F N/F N/F N/F 3336267 2708856 1089672 4369728 6024491 5312951 1276883 2352480 2752677 2154765 1525031 N/F UTP N/F N/F N/F N/F 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 N/F N/F N/F N/F 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F xanthine N/F N/F N/F N/F 162460684 328565494 229038309 88535585 100757874 144876996 164491396 162027797 146769910 87631850 56882747 73623173 xanthosine N/F N/F N/F N/F 8922239 13242286 5685652 1494249 N/F 10791725 9293305 6640123 6767512 2529550 1557130 N/F MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name 1-methylnicotinamide "2,3-BPG" 2-aminoadipate 2-aminobutyric_acid 2-hydroxyglutarate 2-oxoadipate 2-oxobutyric_acid 3-methyl-2-oxobutyrate 3-methyl-2-oxopentanoic_acid 3-phosphoglycerate 3-ureidopropionate 5-Hydroxyindole-3-Acetate 6-phosphogluconate unc acetoacetate Acetyl CoA acetylalanine acetylaspartate acetylcarnitine acetylglutamate acetylglutamine acetylglycine acetylmethionine acetylserine adenine adenosine ADP-ribose ADP AICAR unc alanine-13C3-15N alanine ALA_HyP_114 allantoin Alpha-Ketoglutarate Alpha-Lipoic Acid AMP anserine "arginine-13C6,15N4" arginine argininosuccinate ascorbate asparagine aspartate-13C6-15N4 aspartate asymmetric dimethylarginine (ADMA) ATP beta-alanine betaine biotin Butyrylcarnitine unc C5 Carnitines unc cAMP Carbamoyl Aspartate MS2 carnitine carnosine CDP-choline CDP choline cis-aconitate citrate citrulline CMP Coenzyme A creatine creatinine CTP cystathionine cysteic_acid cysteine_13C3_15N1 cysteine cystine cytidine cytosine dATP dCytidine dihydrofolate dihydroorotate dihydroxyacetone_phosphate dimethylglicine dTMP dTTP unc dUMP unc erythrose_4-phosphate F6P_G1P FAD folate folic_acid formyl_methionine "Fructose-1,6-bisphosphate" fumarate gamma-aminobutyric_acid gamma-glutamyl-alanine GAR unc GDP unc Glucose 6-phosphate glucose-1-phosphate glucose "glutamate-13C5,15N" glutamate glutamine glyceraldehyde_3-phosphate unc glycerate Glycerol 3-Phosphate Glycerophosphocholine glycine glycine_13C2-15N GMP GSH-13C2_15N GSH GSH_13C2-15N-Ellmans GSH_Ellmans GSSG GTP guanidinoacetate guanine guanosine histidine-13C6-15N3 histidine homocitrulline homocysteine hydroxybutyric_acid hydroxyproline_gammaALA hypotaurine hypoxanthine IMP indolelactate inosine Isoleucine-13C6-15N isoleucine Itaconic Acid Kynurenic Acid kynurenine lactic_acid leucine-13C6-15N leucine lysine-13C6-15N2 lysine malate mannose Methionine sulfoxide methionine-13C5-15N methionine methylthioadenosine myo-inositol N-acetylcysteine N-acetylornithine N-acetylphenylalanine N2-acetyllysine unc N6-acetyllysine NAD+ NADH NADP NADPH unc niacinamide Nicotinic Acid O-phosphoethanolamine ornithine orotate palmitate Pantothenate Phenylacetyl glutamine phenylalanine-13C9-15N phenylalanine phosphocholine phosphocreatine phosphoenolpyruvate phosphoserine Picolinate Pipecolate proline-13C5-15N proline propionylcarnitine PRPP pseudouridine Pyridoxal Pyridoxine pyruvate Riboflavin Ribose 1-phosphate Ribose_Ribulose 5-phosphate S-Adenosyl-L-Homocysteine S-Adenosyl-L-methionine S-methylcysteine saccharopine sarcosine Sedoheptulose-7-phosphate serine-13C3-15N serine succinate taurine thiamine threonine-13C4-15N threonine thymidine trans-urocanic acid tryptophan tyrosine-13C9-15N tyrosine UDP-GlcNAc UDP-hexose UDP UMP uracil uric acid uridine UTP valine-13C5-15N valine xanthine xanthosine METABOLITES_END #END