#METABOLOMICS WORKBENCH boryana_ptrva_20210914_134401_mwtab.txt DATATRACK_ID:2837 STUDY_ID:ST001975 ANALYSIS_ID:AN003223 PROJECT_ID:000000 VERSION 1 CREATED_ON October 4, 2021, 10:27 am #PROJECT PR:PROJECT_TITLE Gene-therapy enhances CSF’s anti-oxidative activity to mitigate chemotherapy PR:PROJECT_TITLE side effects PR:PROJECT_TYPE Anti-oxidative Metabolism Measurement in CSF of MTX-treated mice under gene PR:PROJECT_TYPE therapy by quantitative LC/MS method (part II) PR:PROJECT_SUMMARY In order to test the protective activity of SOD3 levels on the redox state of PR:PROJECT_SUMMARY the CSF of MTX-treated mice, targeted metabolomics on CSF was employed at PR:PROJECT_SUMMARY different timepoints after treatment, on mice of both sexes, at various levels PR:PROJECT_SUMMARY of impacted hSOD3 expression. PR:INSTITUTE Boston Childrens Hospital PR:DEPARTMENT Pathology PR:LABORATORY Naama Kanarek 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 Anti-oxidative metabolism measurement in mammalian cells and tissues by ST:STUDY_TITLE quantitative LC/MS method (II) ST:STUDY_SUMMARY Anti-oxidation metabolism measurement in mouse CSF by quantitative LC/MS method ST:STUDY_SUMMARY to establish MTX effects on mouse metabolism in mouse controls 0-48hrs in CSF ST:STUDY_SUMMARY (repeat of 20200124 ChP-MTX-Anti-oxidative-study-test) ST:INSTITUTE Boston Children's Hospital, Harvard Medical School ST:LAST_NAME Petrova ST:FIRST_NAME Boryana ST:ADDRESS 300 Longwood Ave ST:EMAIL boryana.petrova@childrens.harvard.edu ST:PHONE 6173557433 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENDER Male and female #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 - mouse CSF 1 Factor:male ctl RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ48; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 2 Factor:male ctl RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ49; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 3 Factor:male ctl RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ50; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 4 Factor:female ctl RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ51; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 5 Factor:female ctl RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ52; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 6 Factor:female ctl RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ53; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 7 Factor:male 4h RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ54; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 8 Factor:male 4h RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ55; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 9 Factor:male 4h RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ56; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 10 Factor:male 4h RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ57; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 11 Factor:female 4h RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ58; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 12 Factor:female 4h RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ59; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 13 Factor:female 4h RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ60; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 14 Factor:female 4h RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ61; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 15 Factor:male 24h RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ62; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 16 Factor:male 24h RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ63; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 17 Factor:male 24h RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ64; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 18 Factor:male 24h RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ65; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 19 Factor:female 24h RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ66; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 20 Factor:female 24h RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ67; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 21 Factor:female 24h RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ68; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 22 Factor:female 24h RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ69; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 23 Factor:male 48h RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ70; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 24 Factor:male 48h RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ71; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 25 Factor:male 48h RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ72; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 26 Factor:male 48h RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ73; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse HC-R1 Factor:female RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ74; other="right hippocampus, anterior"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse HC-R2 Factor:female RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ75; other="right hippocampus, middle"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse HC-R3 Factor:female RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ76; other="right hippocampus, posterior"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse HC-L1 Factor:female RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ77; other="left hippocampus, anterior"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse HC-L2 Factor:female RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ78; other="left hippocampus, middle"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QCa Factor:- RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ79_pool1x_a; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QCb Factor:- RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ79_pool1x_b; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QCc Factor:- RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ79_pool1x_c; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QCd Factor:- RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ79_pool1x_d; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QCe Factor:- RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ79_pool1x_e; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/3 dilution Factor:- RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ80_pool03x; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/10 dilution a Factor:- RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ81_pool01x; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/10 dilution b Factor:- RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ81_pool01x_a; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QC1a Factor:- RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ82_pool1x_a; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QC1b Factor:- RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ82_pool1x_b; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QC1c Factor:- RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ82_pool1x_c; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/3 dilution a Factor:- RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ83_pool03x; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/10 dilution 1a Factor:- RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ84_pool01x; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/10 dilution 1b Factor:- RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_AJ84_pool01x_20200207143513; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - blank end Factor:- RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_blank_end; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - blank mid Factor:- RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_blank_mid; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - blank start Factor:- RAW_FILE_NAME=20200206_QEF1_HILIC_AJrepeat_blank_start; other=-; other=-; chromatography=HILIC #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. All animal studies were performed under the protocol approved CO:COLLECTION_SUMMARY by the Institutional Animal Care and Use Committee (IACUC) of Boston CO:COLLECTION_SUMMARY Children’s Hospital (BCH). CD-1 mice (timed pregnant and 6-8 weeks) and CO:COLLECTION_SUMMARY Sprague Dawley rats (6-8 weeks) were purchased (Charles River Laboratories). CO:COLLECTION_SUMMARY Male and female animals were used equally for all studies. All animals were CO:COLLECTION_SUMMARY housed in a 12h light-dark cycle with ad libitum access to food and water. CO:COLLECTION_SUMMARY Hippocampus samples were collected and flash frozen.CSF was collected from the CO:COLLECTION_SUMMARY cisterna magna and centrifuged at 10,000g for 10 min. at 4 °C to remove any CO:COLLECTION_SUMMARY tissue debris (38). CSF samples were flash frozen and stored at −80°C until CO:COLLECTION_SUMMARY use. CO:SAMPLE_TYPE CSF #TREATMENT TR:TREATMENT_SUMMARY Control CSF + hippocampus samples + buffers from Study Design #SAMPLEPREP SP:SAMPLEPREP_SUMMARY CSF was collected by puncture of the cisterna magna with a glass capillary [39] SP:SAMPLEPREP_SUMMARY and flash-frozen for further analysis. Per condition, 3 µl of precleared CSF SP:SAMPLEPREP_SUMMARY were extracted by brief sonication in 200 µl of the indicated extraction SP:SAMPLEPREP_SUMMARY buffers. After centrifugation for 10 min at maximum speed on a benchtop SP:SAMPLEPREP_SUMMARY centrifuge (Eppendorf) the cleared supernatant was dried using a nitrogen dryer SP:SAMPLEPREP_SUMMARY and reconstituted in 30 µl water by brief sonication. Extracted metabolites SP:SAMPLEPREP_SUMMARY were spun again and cleared supernatant was transferred to LC-MS micro vials. A SP:SAMPLEPREP_SUMMARY small amount of each sample was pooled and serially diluted 3- and 10-fold to be SP:SAMPLEPREP_SUMMARY used as quality controls throughout the run of each batch. For hippocampus SP:SAMPLEPREP_SUMMARY tissues – chunks were crushed using a hand-held homogenizer (VWR 47747-370) SP:SAMPLEPREP_SUMMARY with several pulses while keeping the samples on ice. 300 µl of prechilled SP:SAMPLEPREP_SUMMARY extraction buffer was used per 2 mg of tissue. For characterization by mass SP:SAMPLEPREP_SUMMARY spectrometry, CSF was acquired 4h, 24h, and 48h following a single 75 mg/kg MTX SP:SAMPLEPREP_SUMMARY injection from 6-8 mice and flash frozen for further analysis. Per condition, 3 SP:SAMPLEPREP_SUMMARY μl of CSF were extracted by brief sonication in 240 μl 100% methanol, SP:SAMPLEPREP_SUMMARY supplemented with isotopically labeled internal standards (17 amino acids and SP:SAMPLEPREP_SUMMARY reduced glutathione, Cambridge Isotope Laboratories, MSK-A2-1.2 and SP:SAMPLEPREP_SUMMARY CNLM-6245-10) and 60 μl 20 mM Ellman’s reagent in water (Sigma-Aldrich, SP:SAMPLEPREP_SUMMARY D8130). After centrifugation for 10min. at maximum speed on a benchtop SP:SAMPLEPREP_SUMMARY centrifuge (Eppendorf) the cleared supernatant was dried using a nitrogen dryer SP:SAMPLEPREP_SUMMARY and reconstituted in 30 µl water by brief sonication. Extracted metabolites SP:SAMPLEPREP_SUMMARY were spun again and cleared supernatant was transferred in LC-MS microvials. A SP:SAMPLEPREP_SUMMARY small amount of each sample was pooled and serially diluted 3 and 10-fold to be SP:SAMPLEPREP_SUMMARY used as quality controls throughout the batch run. Two microliters (equivalent SP:SAMPLEPREP_SUMMARY to 0.2 ul of CSF) of reconstituted sample were injected into a ZIC-pHILIC SP:SAMPLEPREP_SUMMARY 150 × 2.1 mm (5 µm particle size) column (EMD Millipore) operated on a SP:SAMPLEPREP_SUMMARY Dionex UltiMate 3000 UPLC system (Thermo Fisher Scientific). Chromatographic SP:SAMPLEPREP_SUMMARY separation was achieved using the following conditions: buffer A was SP:SAMPLEPREP_SUMMARY acetonitrile; buffer B was 20 mM ammonium carbonate, 0.1% ammonium hydroxide. SP:SAMPLEPREP_SUMMARY Gradient conditions were: linear gradient from 20% to 80% B; 20–20.5 min: from SP:SAMPLEPREP_SUMMARY 80% to 20% B; 20.5–28 min: hold at 20% B. The column oven and autosampler tray SP:SAMPLEPREP_SUMMARY were held at 25 °C and 4 °C, respectively. The MS data acquisition was on SP:SAMPLEPREP_SUMMARY a QExactive benchtop orbitrap mass spectrometer equipped with an Ion Max source SP:SAMPLEPREP_SUMMARY and a HESI II probe and was performed in a range of m/z= 70–1000, with the SP:SAMPLEPREP_SUMMARY resolution set at 70,000, the AGC target at 1x106, and the maximum injection SP:SAMPLEPREP_SUMMARY time (Max IT) at 20 msec. For tSIM scans, the resolution was set at 70,000, the SP:SAMPLEPREP_SUMMARY AGC target was 1x105, and the max IT was 100 msec. Relative quantitation of SP:SAMPLEPREP_SUMMARY polar metabolites was performed with TraceFinder 4.1 (Thermo Fisher Scientific) SP:SAMPLEPREP_SUMMARY using a 5 ppm mass tolerance and referencing an in-house library of chemical SP:SAMPLEPREP_SUMMARY standards. Pooled samples and fractional dilutions were prepared as quality SP:SAMPLEPREP_SUMMARY controls and only those metabolites were taken for further analysis, for which SP:SAMPLEPREP_SUMMARY the correlation between the dilution factor and the peak area was >0.95 (high SP:SAMPLEPREP_SUMMARY confidence metabolites). Normalization for biological material amounts was based SP:SAMPLEPREP_SUMMARY on the total integrated peak area values of high-confidence metabolites within SP:SAMPLEPREP_SUMMARY an experimental batch after normalizing to the averaged factor from all SP:SAMPLEPREP_SUMMARY mean-centered chromatographic peak areas of isotopically labeled amino acids SP:SAMPLEPREP_SUMMARY internal standards (Cambridge Isotope Laboratories). The data were Log SP:SAMPLEPREP_SUMMARY transformed and Pareto scaled for MetaboAnalyst-based statistical or pathway SP:SAMPLEPREP_SUMMARY analysis (41). We profiled 200 metabolites, 85 of which were detected in CSF and SP:SAMPLEPREP_SUMMARY passed our quality control protocol. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Q Exactive Orbitrap CH:COLUMN_NAME EMD Millipore ZIC-HILIC (100 x 2.1 mm, 3.5 um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Exactive Plus Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS Xcalibur + Tracefinder #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS ppm MS_METABOLITE_DATA_START Samples mouse CSF 1 mouse CSF 2 mouse CSF 3 mouse CSF 4 mouse CSF 5 mouse CSF 6 mouse CSF 7 mouse CSF 8 mouse CSF 9 mouse CSF 10 mouse CSF 11 mouse CSF 12 mouse CSF 13 mouse CSF 14 mouse CSF 15 mouse CSF 16 mouse CSF 17 mouse CSF 18 mouse CSF 19 mouse CSF 20 mouse CSF 21 mouse CSF 22 mouse CSF 23 mouse CSF 24 mouse CSF 25 mouse CSF 26 pooled sample QCa pooled sample QCb pooled sample QCc pooled sample QCd pooled sample QCe pooled sample QC 1/3 dilution pooled sample QC 1/10 dilution a pooled sample QC 1/10 dilution b pooled sample QC1a pooled sample QC1b pooled sample QC1c pooled sample QC 1/3 dilution a pooled sample QC 1/10 dilution 1a pooled sample QC 1/10 dilution 1b blank end blank mid blank start Factors Factor:male ctl Factor:male ctl Factor:male ctl Factor:female ctl Factor:female ctl Factor:female ctl Factor:male 4h Factor:male 4h Factor:male 4h Factor:male 4h Factor:female 4h Factor:female 4h Factor:female 4h Factor:female 4h Factor:male 24h Factor:male 24h Factor:male 24h Factor:male 24h Factor:female 24h Factor:female 24h Factor:female 24h Factor:female 24h Factor:male 48h Factor:male 48h Factor:male 48h Factor:male 48h Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- ADP N/F N/F 246994 N/F N/F 192644 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 153865352 161496989 158247376 52553113 15528646 15772536 15557 N/F N/F phenylalanine 126446782 115758572 N/F 75224184 N/F 107080653 N/F N/F 85749530 N/F N/F N/F N/F N/F N/F N/F N/F N/F 73477169 101757165 N/F 72431050 N/F N/F N/F N/F 77344898 80818279 N/F N/F N/F N/F N/F 11007813 N/F 408732205 N/F N/F N/F N/F N/F N/F N/F UMP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 72536384 66541554 69026045 25263004 8412368 8124524 N/F N/F N/F GSH N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F succinate 60694263 55709648 19894882 21270278 49580293 68985296 57129629 35843546 62443198 37011543 47473724 51736033 27744792 22777145 29713513 35281857 42079186 58264899 46684980 58431538 48487620 47039679 37330966 63085595 69986413 25181138 42965301 40887939 53020530 51116860 46620607 15292730 5270845 7980237 160054202 166074548 153362156 48082108 15405076 11700698 N/F N/F N/F 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/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 643425 652825 1005476 706131 542587 748797 533158 641972 608070 578508 632893 524399 715152 644214 717016 437663 669247 550577 627380 854524 537271 595384 549125 493125 551092 672750 715312 613929 609829 576307 598624 167960 N/F N/F 9408017 10458786 10325025 3087372 1006060 1029042 N/F N/F N/F adenine 16659102 16257293 22234614 18971145 16955883 20183468 19633556 3550657 13504947 14088570 9561159 15534441 15691934 5511036 32727808 16888283 17394303 13243042 4897626 23526753 20709603 17122285 9504880 17415469 11509293 19162943 14543567 17758522 15470672 17809217 13824796 10026962 2706766 5490870 106488962 117117250 129677877 58979640 24671625 21469747 N/F N/F N/F 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 dUMP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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-phosphoglycerate 1304386 1317605 2321066 1580782 1097353 1819979 1182342 637788 1357874 1052310 1060430 881619 1111120 969634 14280 1096826 1356217 1804892 863686 1884576 986263 1482370 1117453 1407741 1204054 1231047 1208548 1494095 1327564 1207343 973482 240194 14700 27879 31297842 30652497 29901984 8742670 1995771 1944177 11465 10505 N/F methionine-13C5-15N 132613013 135086971 29212348 86328247 18551637 124117136 N/F 42428246 123411927 35105194 61290470 100319836 20899885 N/F 74856698 33944615 19340123 35086923 131926121 141152379 12134609 127825688 5275186 18243037 87015937 18449409 96984775 120201130 12558394 23732243 107139 1604973 2607087 15772039 8186417 66689326 18186573 8457904 2064465 1578742 N/F N/F N/F Ribose_Ribulose 5-phosphate N/F 32555 N/F N/F N/F 63451 N/F N/F N/F N/F 21907 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 12075 N/F N/F N/F N/F N/F N/F 3980239 3813027 3812168 1220746 329333 333162 N/F N/F N/F Alpha-Lipoic Acid_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 O-phosphoethanolamine_unc 1795117 1592564 1779962 1161411 842500 2263592 1257989 752458 1647854 1387620 1352734 1183182 1493901 1101716 1130620 987814 1250571 1071374 991206 1562446 706339 1070523 1053217 1181053 1249396 1092103 1252698 1447591 1323920 1233015 1059038 285318 N/F 158969 214034210 216597705 212459932 77606317 27878187 26871980 N/F N/F N/F 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 3972144 3105659 3358244 3869665 3157606 3808039 2252222 3012721 2694109 2479303 2683759 3843440 3952766 3768360 4380168 4207713 2593598 2949428 3134156 4136975 4118686 3457216 2726128 3416002 3686797 3488706 3083639 3407812 3380579 3303705 3223618 737120 186042 389860 12380370 12419116 11913723 3221686 671782 591432 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 397005 N/F N/F N/F N/F N/F N/F N/F 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 2925854 2627740 3086348 544344 81907 64859 N/F N/F N/F glyceraldehyde_3-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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 842707 775358 581684 542040 926011 756843 925461 859608 877630 690977 623960 661834 557434 493979 397943 905900 462315 553531 514144 551220 576819 467489 627528 449131 608586 402532 694151 576432 606486 582218 935566 273572 N/F 442281 1077405 747610 695548 552479 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 1648979 1649085 1632272 513671 107746 128539 N/F N/F N/F ADP-ribose_unc 48860 115739 371492 N/F N/F 96015 N/F N/F 116958 N/F N/F N/F 45161 N/F N/F 48083 69199 N/F 56010 200261 N/F N/F N/F 88633 N/F N/F N/F N/F N/F 38842 27640 N/F N/F N/F 75594221 72419017 72723605 25700277 7847504 7818464 N/F N/F N/F Isoleucine-13C6-15N 114384372 119788976 77540052 93289159 109200027 100113860 94703323 104754402 112332399 118765005 104835485 101622358 91353297 97670262 98641193 101117489 106874106 108965368 121429334 107355355 104229725 117813549 99112111 101402744 114702187 96609014 89488616 109234974 108942396 100019435 92366758 24203862 6464359 12495482 49295895 57129960 58094667 16718509 5631983 5042140 N/F N/F N/F GDP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 103015596 105683130 107388307 33914798 10440037 10493869 N/F N/F N/F uric acid_unc 11563446 11088607 14129218 12143127 7173309 12899587 11026314 4605622 8911499 7640425 7488341 8775482 61321051 6323535 12555487 5909060 7386662 9605836 4756789 9165212 6918560 7345002 6811152 8261630 6315133 4745204 9576496 10608556 10195314 9686607 9651744 3731277 1838711 2833906 4014276 3904205 4184206 1703639 670759 867175 N/F N/F N/F adenosine_unc 427175215 355284683 324424500 390261777 380324073 344070442 362798719 176560551 301621086 410066368 355455890 372882294 415587231 280501573 313983877 321535808 406528454 364044111 249316378 299226007 411140673 413374596 357233618 296652087 316411984 345353220 273588878 342733354 360640486 340059559 329666860 110534605 57661663 74160555 4956925855 5242779999 5217712008 2036582574 853395584 902592813 N/F N/F N/F ALA_114 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Pipecolate 1192370 1605551 2290960 N/F 916998 1721088 1368369 1108967 N/F 828675 968901 N/F 2308974 1539665 2754992 1415072 1068037 1760125 1512113 2512846 1193526 1793332 1150028 1264554 1069040 1306725 1901115 2058541 1710086 1514768 1545623 N/F N/F N/F 28451567 26533675 25811071 7034539 2145542 1965857 N/F N/F N/F acetylalanine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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""" 109516646 115368431 88876835 108563465 106174407 96169235 94137406 103313343 107476713 102949034 100334628 110988666 104521255 99517935 102360774 101908890 103958279 103062497 122311915 115800412 105416057 118503109 92374422 104228655 111803667 93559526 111802527 107771044 95809224 101197710 95930712 39964158 17611621 20962330 61769626 60735500 58737095 22953745 10604077 8556121 N/F N/F N/F trimethyllysine N/F N/F N/F N/F 3278 76092 N/F N/F 6127 N/F N/F N/F N/F N/F N/F 18047 N/F N/F 7093 35955 N/F 12767 10455 22984 10160 7345 3678 21030 18599 24560 N/F N/F N/F N/F 4081472 3798832 3797204 1220709 329342 333138 N/F N/F N/F PRPP_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 acetylcarnitine 33421476 58370069 116968295 34498488 31399923 89997040 31085391 18542892 51876677 26240839 29023303 30631586 36129325 20336309 72428143 31462489 32522318 44941342 31628619 79580725 30804182 35455877 40029741 52328976 29869079 44951842 48117279 39537425 44831616 38114951 40484971 10786341 3642907 7691629 1954005524 2178158463 2335177791 903404283 312835198 382379815 N/F N/F N/F nicotinamide 147018742 135756368 106266629 53942003 46589890 71281168 94034502 66700122 115640127 96317558 83526683 69456437 50917786 33963222 46193550 14100137 34763791 29307327 66093332 86149885 56057871 58579728 52651519 73279736 47680632 40138128 63348926 69879417 67809614 62718309 56463176 19124202 6005081 11548694 2795965977 2995338289 3002111809 1106533397 361501437 370674406 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 320586907 325193852 208228962 248256723 279317254 277206368 282183552 270297889 296493805 304351763 295028591 293833956 264625253 226356050 258077896 278934782 272474443 293096288 305999583 305347372 282192846 298922368 270980137 281426661 300392821 223825867 240383443 268066183 282924655 258513823 252740101 86130542 20862755 35665538 180681749 196154210 192010940 66772763 15134218 16097268 N/F N/F N/F 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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-glycine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 607605 776364 1453361 458128 643195 1770027 272343 274080 785881 360801 624961 364648 368706 261879 605515 512482 269641 385126 469709 1316453 257036 304932 397434 643305 319473 613135 695507 617337 527958 502136 361014 89711 N/F 55393 28341717 28543129 29095216 9918980 2752880 2986982 N/F N/F N/F folate_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 C5 Carnitines 3444799 3070821 2121098 949407 1068783 2090769 905400 956322 1518982 1031481 1371030 872104 1270884 647921 1772557 1047468 1574409 1211099 936530 1501615 879579 1121956 921719 1409283 1124601 1201288 1510949 1309337 1495101 1485352 1118909 N/F N/F N/F 32238807 33549472 36141586 11813714 3891039 4328892 N/F N/F N/F glycine_13C2-15N 322624 309503 163795 303890 275261 346360 387852 361348 259401 392697 332449 309461 359631 259908 260081 263270 394384 405243 437964 367510 339287 383568 281166 335339 407902 310524 385180 349925 345861 337889 270876 61430 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F p-aminobenzoate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 973067543 1321381676 2055674995 880567004 701330990 2056603167 858588226 621057116 1162275589 713215278 814389523 813323994 964135357 548845996 1795556857 710210719 773980388 1255371205 686818552 1264999011 667461654 957297010 720611603 878578543 775449643 680727935 1150398567 1099604727 984651272 863404154 844104781 287378369 105063359 226420333 36113545494 37396733124 36471330741 20314169383 8651101254 8937963698 N/F 72477 N/F gamma-glutamyl-alanine N/F N/F N/F N/F N/F 620683 N/F N/F N/F 486701 N/F N/F N/F N/F N/F 432379 N/F 539657 N/F 845616 N/F N/F 423522 N/F 517518 N/F N/F N/F N/F N/F N/F N/F N/F N/F 341230 N/F N/F N/F N/F N/F N/F 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 15876356 13097424 6846943 10080188 8203008 9358994 8978106 10267414 10833717 10810765 8308343 8182078 9233195 9984267 8567807 8813606 8548507 6508139 12501672 10333422 7333336 11605744 7743769 7739942 11752412 7917694 9641459 9730266 9492742 8375445 8918845 961555 658449 1337593 97928542 131820095 110617934 31679479 11388047 15254903 N/F N/F N/F dTTP 2196783 2323225 588798 855242 3126164 2743493 3028135 1879647 2479417 2738588 2222617 1970086 1296230 1384667 1069733 2975948 2070867 2670650 2506060 2552363 2547675 2218082 2864328 2931430 2960489 1673026 2120242 2302323 2138438 2168286 2355089 4425209 4282557 3946716 165187 163720 189496 1575580 2005423 1932288 N/F N/F N/F 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F NADPH N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 2930407 2608612 2387006 786623 N/F 84677 N/F N/F N/F taurine 33638632 47126231 89707294 21647424 24526323 105901338 29838027 23001162 37748573 21693654 25660126 28574371 25179826 15850594 49730122 20868663 25094455 38968771 20747187 51046505 22171034 29818644 26025484 30253791 22858300 23695878 33617607 34026198 34314607 31741182 29959055 9881903 3398379 6755390 3151093841 3331308930 3184103158 1296983129 481580911 491447496 N/F N/F N/F leucine-13C6-15N 110627235 113696930 71963031 89644189 106934712 90481735 105240545 91144184 95767643 117156942 108268756 119798404 106809224 75972499 85800182 101596092 104905068 121327042 109867195 133679959 107382540 114936133 111412696 105346608 122861952 71395440 75596496 91339860 102944680 95368973 99362135 23872791 6222649 11971339 60648931 61483900 65155960 20556722 5060120 6242000 N/F N/F N/F Kynurenic 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 4117843 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Pantothenate 36438141 34625882 41202001 72801828 71903000 123099947 43542908 32510237 37585706 49133779 130929211 85438100 130688854 119294712 35577927 37821956 82626922 77219764 29056338 33447055 37639375 39024140 128529718 99981955 113907434 107739858 54835864 67229287 73412931 69747879 67978335 27696484 9478319 14036125 633340226 686146046 674770731 275972749 85918115 92451303 N/F N/F N/F Glucose 6-phosphate 349988 427459 516431 279899 165521 866542 230399 228246 513879 389005 390115 259357 251842 148457 371846 260393 261432 409035 252007 661112 213024 283078 335961 320001 263352 296778 299576 272548 339930 306639 266402 79406 18275 21798 47934030 48600672 47342017 16089967 5744384 5418792 N/F N/F N/F proline 12586494 14954739 14944091 9208345 8720214 21748822 6320616 8803441 11246609 9685496 9112923 8532880 13021635 5922706 21800852 9137834 10768771 17710951 6837655 19494501 7739703 9568012 6898272 10311434 5875035 7476012 9936847 11349860 10990730 9194864 10483676 2252032 735274 1657320 358248817 385112046 389087626 116031278 27414429 28409915 N/F N/F N/F aspartate-13C6-15N4 4572687 4590415 4021095 5117188 3669304 4240337 3633758 4740737 4592603 4399624 4396470 4595000 4930726 4110709 4848818 3707490 4580983 3955912 4903596 4669364 3931240 4946465 3486279 3770872 4339151 4227377 4144338 4452428 4356912 4356255 3792726 1189923 445234 935600 3144956 3236228 3032252 1165553 406502 369552 N/F N/F N/F glutamine 2517614068 2371738625 1872281718 2184827761 1725310028 2361740927 1943774404 1982310764 2182233290 2153613649 2083972975 2366073774 2368281191 1885667313 2525231763 1847990097 1834630593 2022042335 2275677726 2486536681 1963134039 2491467742 1961184879 2054700283 2417632566 2012451707 2309238471 2233422540 2177287256 1989435320 1894145004 646798779 207721134 418857075 4973489533 5080473959 4938204966 2374791434 1025245138 1016310458 N/F N/F N/F tryptophan 21552047 22214119 15590345 15720116 22224458 26329999 14108910 9043861 17247123 20906033 24402292 18216650 19645572 14544425 18730024 19244529 20867033 22883994 13228558 18548504 13054723 13843995 21615587 23062035 28409808 18103155 15578596 18295730 18441236 17283810 17429777 4271578 1160226 2323090 96085383 95596748 102304046 31035142 8284999 8303486 N/F N/F N/F hypoxanthine 357383161 403613999 469175145 341180118 372179484 529859172 382082540 81660979 354418743 293459804 229712214 360393748 385087620 134498371 600158510 339960781 394663346 540384585 171030809 527695939 389302640 325383939 403451850 415796086 256247450 402475088 314136180 365028642 351914859 334386065 330520768 132077094 45616624 88992579 423440428 433650355 438922502 178051603 63646432 68308900 N/F N/F N/F inosine 60660526 69267520 81689195 51958695 52656305 74417061 54750042 12263604 58578144 46721559 35490161 54138783 50754929 20212238 81684435 63286696 64338079 73669545 35422045 87010654 59295886 53792306 67781839 68371796 38895402 59583709 48687888 56696481 56374579 52663999 51244960 17183764 5469516 11133494 204459742 203497483 201144152 78740235 27361480 25853073 N/F N/F N/F xanthine 14628158 15550856 21679335 15378864 8985292 20404026 15803737 2960274 13157529 7951386 8062710 12595958 12389568 4289557 27455235 9486281 12543974 17483505 6841635 19055798 10873642 9412708 11751466 13906141 6921457 10499549 10928151 12245797 12446391 12377003 10608528 4259612 2143642 3298609 27311171 26386309 27849517 10940951 4990144 4915655 N/F N/F N/F xanthosine_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 234053 214486 191936 77420 N/F N/F N/F N/F N/F NADP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 17235153 18978933 17972826 5500178 1362992 1460313 N/F N/F N/F malate 11875449 11413206 10519974 9689366 9384458 14313226 7566015 10434711 14112739 9926761 9422812 10928547 8402341 8151547 17871289 8625795 9671134 13375442 10077262 13642106 10169269 11361695 9146350 9422073 12360580 8231200 12275685 12172188 9062838 9434894 5748654 3354448 1631920 2422863 185608546 187332057 183832281 71966026 38353814 37077994 N/F N/F N/F guanosine 12621463 13765691 15082066 11770827 12150971 16409141 11656897 2981132 10524293 10069441 7726311 11483494 10805411 5238723 15964113 10735228 11840019 14695588 5955576 14543739 11373769 11777680 13413003 12243420 8334724 10404340 9244349 11287958 11174124 10362112 9988721 2412843 536948 1429804 70348981 72862600 68983404 19066535 5477266 5132911 N/F N/F N/F dTMP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 35212925 48654183 14719386 23334176 53695925 55720570 27786345 16977185 29363227 41057380 31376466 50301764 44802714 18977538 15348645 32268139 28043440 59852178 29561267 59217227 23691761 40401101 64042846 54614920 76516631 21386104 37087594 37469892 36919738 28067487 28001405 5806393 1518550 2855962 222569284 234901540 237527447 76573361 16008078 16845700 N/F N/F N/F tyrosine 40010335 40237915 25463682 26733707 28021119 41522852 23148222 17317040 27311815 32066059 32100049 33086242 25144961 18973868 31385486 29838455 35674987 38489931 20720760 26589272 25547828 30079757 34637497 30465287 32156981 22069618 26539443 29174242 26312870 27914772 26056207 7544177 2079142 3746336 166447980 172529705 161594837 53738336 13775176 13198266 N/F 36567 N/F ornithine 2872891 3039974 2354715 2484170 1526330 2312015 1681524 2251587 2325202 2371954 1847270 2130954 2410543 1246046 3223587 2353313 1683399 2407067 1467700 2696148 1953092 2380813 2213723 1955511 2036560 1616118 3120723 2461808 2111500 2076927 1977373 659140 237642 375842 5164382 5479381 5061803 1806434 624098 473886 N/F N/F N/F 1-methylnicotinamide_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 Glycerol 3-Phosphate 1746478 1808342 1747960 1200254 1282652 2094628 1534557 751497 1567698 1309431 1172220 1037966 1165440 829293 1510938 1159024 1220103 1475441 848749 1857505 1245975 1302074 1428804 1466069 1358682 906429 1197140 1323213 1529027 1209444 1251239 365069 76022 174154 8703510 10545929 9199983 3465471 1095190 1002642 N/F N/F N/F 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 3763688 3832727 2711689 3768337 3229186 3504795 3374253 3672924 3712629 3958308 3501427 3806236 3590880 2988617 3467390 3072886 3618785 3527005 3975224 3992308 3401920 4190932 3008699 3713466 3962197 3005619 3927939 3564566 3446305 3244923 3042773 689012 123759 366482 1091828 875425 829652 N/F N/F N/F N/F N/F N/F valine-13C5-15N 45204639 45315162 23149810 30919839 40864818 40476690 38190829 29515204 41420228 41906583 37654323 39620148 31714683 23901084 32097387 36113256 32255975 42081090 42484732 48387650 37053206 46267580 37260649 36501113 44822268 24408894 32525019 36124979 34076695 30696200 28104075 7548958 2161491 4977027 22872892 23168189 23418241 7205352 1831867 1830710 N/F N/F N/F alanine 35673345 43094464 60221643 37520218 29439429 61329627 29679920 22376748 38804319 28576740 33602513 33639140 39464553 22406506 59290246 27555800 32721531 43369838 24709408 45237163 22973125 36922873 26175222 33880027 27193119 26069868 36002026 38590398 33573764 31464567 30824696 9745276 2837302 5387495 866980254 931314753 919531222 489865221 197170203 210946643 N/F N/F N/F uracil N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 214192 280917 222120 131377 66036 312332 319509 156136 267035 266650 155546 312892 470956 N/F 395141 255512 257666 452027 244853 618872 325271 307968 289759 246677 145060 233474 277189 312415 314698 281917 222635 14990 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F hypotaurine N/F N/F 903567 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 78866785 80957850 102690043 82594991 75366822 84795968 64067962 46882138 65525145 78457514 82467413 88824541 78892102 64471981 94930401 58768538 91376756 89752742 61347201 91422330 63829766 80386932 78333688 80887674 72310209 75224267 89957601 82745272 75222372 74859382 71600098 21131203 7675142 12422824 161613856 161445377 147801228 44419309 15951052 13636689 N/F N/F N/F dihydroorotate_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 6-phosphogluconate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F uridine 12442529 13576493 16592490 13228795 8310067 13697630 11146425 4246830 11442636 8824181 9569868 11084228 8795147 7149031 17987114 9217823 10733424 13809296 7989878 13546782 9179583 10759722 9164422 10272274 8398180 9562350 10765981 11124345 11662458 9831722 9549819 2562470 1189051 2818928 32314069 34388534 32228460 13066580 4297353 4214324 N/F N/F N/F F6P_G1P_unc 189244 173016 166558 152346 121830 403005 100640 50189 240186 173920 145902 101504 139053 59515 154352 130355 108745 147578 109872 244660 66322 180145 129960 174675 138278 147171 128101 175999 155681 147542 109305 25415 N/F N/F 30323095 31326954 28035757 10222563 3102978 3098937 N/F N/F N/F isoleucine 13215151 21179185 11946823 13564646 14675505 16276751 12556658 11513599 10590852 10023503 13441073 12678367 12780477 6811565 16712695 10290785 8318471 17823497 8626410 15093460 12524770 12134108 12199327 11751597 13111578 10815049 12300212 12277571 11973313 10320164 11432381 2698721 1318669 2084774 71277857 77549465 87568518 19167295 5589054 5282959 N/F N/F N/F aspartate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 1805192 N/F N/F 1110459 N/F N/F N/F 1293331 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 781584233 780187867 740720431 248664695 102232907 98366154 N/F N/F N/F N-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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F asymmetric dimethylarginine (ADMA) 1996200 2118996 1678523 1352792 1103214 1970205 1515394 757088 1644638 1405479 1463601 1709312 1899472 666226 1946429 1051752 707769 1389589 1230299 1868717 1085683 1364019 868070 1065504 1477875 1198826 1896145 1715388 1305354 977871 1042173 606165 203919 589727 4867325 6613912 4503357 2565236 960079 1098692 N/F N/F N/F beta-alanine N/F N/F N/F N/F N/F N/F N/F 556368 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 1219285 1383156 N/F 664944 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F IMP N/F 1992138 7173197 N/F 110426 3531671 N/F N/F 1765978 N/F N/F N/F N/F N/F N/F 253818 N/F 594530 N/F 1900074 N/F 659545 548538 801256 N/F N/F 611773 850534 1005326 715331 749865 N/F N/F N/F 68408224 68182494 67677011 23271219 7645181 7447066 N/F N/F N/F acetoacetate 18765498 20616011 19804304 19773479 20269552 12641767 15648529 19746358 19520505 15658083 19473717 21860857 21737115 23542006 17306296 13647121 16679960 20874969 16795776 19096669 17151471 16680589 17583149 15026326 17546237 23062567 14570394 17681135 20172354 19315124 18935958 6477375 3637428 2568002 19586519 14941055 18173307 6018882 N/F 2798149 N/F N/F N/F citrate 86236269 84872795 72595829 138672066 63140396 89571051 58586108 82392281 70578259 50787330 68294465 49981387 78791052 83110271 124216677 80546864 66489965 72467296 64657527 55236555 63018461 87239794 38027107 45298624 67014147 60240917 101584598 82932291 73155212 66382628 61654388 9304623 3433634 7466221 318266793 313932993 329926842 115879951 10425664 13576919 N/F N/F N/F methionine 78079514 71524360 50114121 55321425 71243426 74532913 60356362 62086621 62553426 76690294 68465677 72200739 62641268 54738139 66195069 76067730 64689949 97634417 62169319 89646639 153627097 86161850 82825842 81339535 80425703 52509438 60207262 75591680 73158694 66882810 69255977 19387183 4829172 10106322 206962692 210666125 225361546 74299487 20826315 21803491 N/F N/F N/F Piridoxine N/F N/F 3535153 2585928 N/F N/F 760931 1322555 N/F N/F 826918 870772 1922653 3711231 2637651 N/F 1200191 N/F N/F N/F N/F N/F N/F N/F N/F 2091679 806785 1545781 1107685 1155445 945576 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 2642616 2513693 3169767 3540022 2294426 2826863 2326843 2067420 2108054 2740976 3088085 2922249 3050235 2934470 3607284 2545131 3248583 3202735 2546780 3227492 2325614 2903283 2282617 2169510 2681722 2947219 2989442 2977196 2338996 2687999 2488453 831906 N/F 372618 9503344 9928960 8498786 2754680 603041 546166 N/F N/F N/F glutamate 2244076 3725557 9727675 4410755 1624562 4897380 1260511 3497257 3652211 1103282 3082748 2878549 4123622 2150831 6552608 2242398 2660051 2934906 2226262 3773837 1232656 2536925 1167354 3851743 2006560 1999372 2527472 2890865 3778221 1557338 2266619 N/F N/F 474918 3011403007 2886210546 2752728430 950575935 342837756 339952671 N/F N/F N/F tyrosine-13C9-15N 89102540 92803068 48892866 65663211 80976974 82091839 78038919 69796114 84538749 85161345 85541189 91225207 69185667 60608399 71707239 78429795 77325449 84371396 95380743 95444980 83445382 91739457 74635271 80571712 87263061 56180527 72522293 78117741 73091221 72844650 69755927 18830118 4857737 10290986 51793037 52863928 51115949 16590396 4109439 3999597 N/F N/F N/F palmitate 3418670 N/F N/F N/F N/F 4363515 3391307 5727923 8420062 N/F 2801552 2016096 3021537 2593009 11285886 5122996 11767735 3705602 20989865 2896218 5227891 3747305 2739055 3852812 2649783 3164905 5980167 4020312 3582210 2149623 1999072 N/F N/F 3149622 395442130 416494509 402224758 141620327 63015532 53165404 N/F N/F N/F leucine 46394461 38890540 33576782 32029640 29905284 33193724 28413584 24310494 31156127 38287335 41531526 34181163 36404148 19910521 40604143 26187080 27156610 36022017 29840439 44971632 27194452 26555745 30355598 30801195 30496708 25838485 23987893 32043699 31768738 31253073 26857264 5683399 1222969 2860894 176058096 186584570 181468146 55556941 13419956 13968557 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Itaconic Acid 2467820419 2652623784 648484069 904571428 2132181676 2522621166 2297521733 1535219991 2397479558 2434592725 2109932685 2049838919 1195673096 832125182 1041146598 1877050640 1824523514 2419010234 2131444964 2535005217 2076723708 2082448224 2086542027 2438615601 2457431179 879733099 1785355453 1882411494 1937556831 1661398787 1717737035 634950188 240818426 411861005 1487849844 1480021426 1476234355 536505706 214864742 211989824 N/F N/F N/F cis-aconitate 13391418 14867769 7447500 10761411 11944775 17352159 12875840 10841229 14950821 11738419 8412124 9668822 8989773 8574766 7110313 11466042 9121070 12930457 11440325 12462177 8196002 10975537 11236644 12118744 16709074 8088080 15655288 12651735 10301521 9849015 8572356 3563851 1209941 3069422 8433085 8722989 8334814 4455985 1081801 931054 N/F N/F N/F histidine-13C6-15N3 207195544 203777996 165863347 249359720 162127267 175093999 164705844 215391680 192273730 184885046 174417073 184180681 219378603 189414070 203401098 175662497 180985645 172778128 215439249 194102724 160378940 210340701 154308911 160148576 195048223 198149615 193389795 213226156 197417773 180048437 181018646 63696980 22329212 35599647 38077542 36570307 32716436 21017616 10545942 9864547 N/F N/F N/F Ribose 1-phosphate_unc N/F N/F 87550 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 5440768 5652488 5391040 1745233 587980 586537 N/F N/F N/F choline N/F N/F N/F N/F N/F N/F N/F N/F 332955 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 113952 N/F N/F N/F 246285 N/F N/F N/F 29532425 32374575 33959653 16180172 7077758 6714907 N/F N/F N/F 2-hydroxyglutarate 2816614130 2886808670 762821260 1048217213 2357967687 2958368396 2480054566 1722447997 2764698471 2660393506 2343754428 2385477566 1468381131 977183452 1267806578 2160243622 2058684049 2623158059 2441379169 2865871309 2261554979 2444565023 2283988000 2562042801 2884483860 1095185668 2155277174 2276922647 2200294415 1789845586 1896711463 751882942 316423160 551688384 1754794342 1769377155 1681475262 675697654 277572195 267739144 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 12278 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 12779 N/F N/F N/F N/F 17306 N/F N/F N/F N/F N/F 53845772 55730822 56002037 19573898 5736249 5583149 40076 N/F N/F saccharopine_unc 11581344 12502351 12608038 10815561 10671695 8814804 10189841 5964715 13774039 13500331 14762780 18889631 13657607 11271910 15492333 8503312 23259797 12166394 14202425 16724451 6408686 10030396 7782217 9079014 10111813 12246582 11577561 13241743 12330941 11920086 10892926 2977887 448526 1327294 12892682 12416276 11851180 4397686 804903 699088 N/F N/F N/F 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 5858909 6065192 6206574 1356295 248253 324710 N/F N/F N/F argininosuccinate 4268423 4123530 4289820 4771025 4545714 4404639 3720413 2647675 3176048 2851286 3865793 3514050 3481152 3459251 3976293 4095077 2021599 3248869 2945312 3533545 2909985 3319448 3148749 2623366 3577157 3531015 3593792 3549623 3644603 3451491 3185862 1142416 255010 650325 9677617 9235865 9555497 3978180 1131205 1123993 N/F N/F N/F dihydroxyacetone_phosphate 830370 638247 N/F N/F 454344 613723 422559 N/F 717238 N/F 359205 N/F N/F N/F N/F N/F N/F N/F N/F 649827 312213 N/F 536679 509959 N/F 75497 343659 N/F N/F N/F 367065 N/F N/F N/F 19754038 17618246 18518233 5461459 1257515 1246434 N/F N/F N/F phosphocreatine 12612102 12070245 5773948 7737124 8913387 8392628 9261959 8638428 10213277 14004681 10973286 7819553 7887369 8367299 10849556 8002991 9048161 7351593 7369793 8721498 7228179 10211699 9730522 8235403 10654096 7008768 7958544 8831354 8329661 8465814 8072947 2279356 474763 980195 70924258 73917695 73291609 22306815 6575485 6412943 N/F N/F N/F AICAR N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F asparagine 4121449 4508812 4772491 4106187 3641196 4857219 3302465 3320639 4577831 3129653 4224629 4466657 4547610 3269805 4040618 3192086 4226603 4726388 2896275 4093864 2782484 4172426 3433159 4500702 2902544 2515365 4270563 3891139 4280671 3598524 3535335 823032 N/F 460617 17780105 19829959 20681779 6924227 2091857 2135700 N/F N/F N/F Acetyl CoA N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 20859575 22320650 22219542 6135806 1645060 1689637 N/F N/F N/F alanine-13C3-15N 6547353 6605637 5157923 6296623 5028261 6012886 5391613 5997316 6489033 6008366 6626390 6834747 6429147 5040811 6297012 5182370 5920980 5753630 6870426 6492121 5506721 6775102 4550299 5622085 6470712 5066051 6385999 6584172 5900933 5623852 5139948 1314787 307781 779491 N/F N/F N/F N/F N/F N/F N/F N/F N/F carnosine 32117924 29940200 20946769 15904866 19758389 24556476 22530596 12585024 24002118 15907069 16103023 19530520 19199564 11951204 35945749 17361537 14556467 21676534 15537307 27021021 21916429 26573447 20937517 17726156 24716546 15214345 18858288 21634409 21112581 19728987 19151851 5177415 1181553 2397335 263776677 266883416 263728959 117007897 32337985 32840233 N/F N/F N/F GMP N/F 120529 N/F N/F N/F 104611 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 27496 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 65066290 64221472 63117759 22428947 7435717 7089734 N/F N/F N/F 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/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 12062597 17949415 12400103 N/F N/F N/F N/F N/F 114083082 120489978 117079348 38794650 N/F N/F N/F N/F N/F 5-Hydroxyindole-3-Acetate_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 452775 544562 485175 N/F N/F N/F N/F N/F N/F GAR N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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_13C2-15N-Ellmans 3494188 3245999 2777913 3071768 3001083 3236670 3027016 3057502 3113402 3359565 3196260 3280072 3169479 2960115 3245792 2873952 3168081 3133849 3334386 3242615 3157689 3328423 2975548 2942759 3316088 2929083 2938424 3073683 3117562 2928796 2958859 415626 80336 177065 N/F N/F N/F N/F N/F N/F N/F N/F N/F homocitrulline 374805 326739 350534 629031 333998 151721 605712 438366 798350 398969 127340 270450 254081 253353 1140405 562902 510639 227198 689853 777822 616164 738747 200969 485727 292025 95495 359912 461671 462293 293981 419305 N/F N/F N/F 851743 1017532 475366 220202 N/F 17071 N/F N/F N/F N-acetylglutamine 18546180 16042947 13870328 12426844 8332135 16361178 14453146 13064559 16863159 9255621 17984397 18016772 18487312 13224577 21224888 10065005 17616886 15751423 12295122 17128116 9400311 19565141 13873411 9155198 15192530 8071411 12801696 14698477 14639367 12021290 12129923 3961371 1125496 2191632 26314881 29696921 27978496 10068503 2646254 2575562 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 21970647 22694549 20492915 21187093 20585882 30683460 22714995 19684550 19975519 16740775 20019779 26268686 21013302 18628918 15576848 14210104 11265369 19030831 12517999 19052329 17291472 18611735 23644004 13060034 25222252 14504148 20768768 20795029 19968882 17087443 16606653 5013764 1176701 2630871 41468809 43302519 41044231 17341699 5403651 4749388 N/F N/F N/F guanine_unc 24128276 26529432 31513262 31761902 34203011 48722265 31089531 8353412 16361550 24239081 17299874 23824091 32317960 15051087 22456471 14414072 14771521 34662124 4959938 19087279 23695210 26706098 21469210 17680294 13048414 11234194 19704741 22775371 22687587 21257340 20873583 6598081 2014940 4074019 66910112 66663902 68463120 19840204 5068206 5312943 N/F N/F N/F 2-oxoadipate_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 2180311 N/F N/F N/F N/F N/F N/F N/F 1989374 N/F N/F N/F N/F N/F N/F N/F cAMP_unc 1260074 1449579 1593838 1440533 883912 1895349 1972353 150378 1541158 1381512 1119722 1778429 1089862 343908 1166323 848687 948112 2669211 513121 1052010 1426945 1565029 1880029 1216131 1220921 1165021 983607 1339252 1328148 1061087 1189212 281678 N/F 129682 57773227 62388149 59026945 20755703 5216756 5647474 N/F N/F N/F Carbamoyl Aspartate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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-Adenosyl-L-methionine 3521212 3527459 2928852 2788936 2676133 3967629 2757871 2176102 3120875 2546715 3465271 2880785 2961814 2375776 3013841 2980442 2633870 2804348 3030294 3657378 2695739 3434038 2769180 3238004 3061309 2217770 2685716 3208181 2945601 2744751 2560433 929562 285837 435771 268948313 267709113 266161556 105297985 36994232 35773152 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 85081287 98855129 87522556 29282288 11629707 14757819 N/F N/F N/F Glycerophosphocholine 36200988 48805677 87350508 19780796 23985519 86426200 17586128 16691139 55986121 14729203 36752033 23684670 29525228 14578632 22109337 25182206 25454726 22659622 32140961 72821726 15569804 26031255 24824881 58347561 21553552 25924103 35460618 36223481 33246070 30785366 30442233 8745007 2519098 5235508 3998023778 4112270429 4109551153 2283801207 1003833395 1021245362 N/F N/F N/F creatinine 30636609 25513415 16463825 38980297 36853449 47329523 38376154 30545725 29129214 30902118 23411675 33179363 22759452 24798657 39978410 21145767 30322055 36425435 22155550 36526968 16612929 22196850 32255950 18326826 23118385 17475591 24668851 28369185 30152098 27959851 26141944 9471592 2970144 6128469 221460625 241457474 245624646 83417146 23375674 25090981 N/F N/F N/F Sedoheptulose-7-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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 3292566 3091139 3087362 1002379 284633 282936 N/F N/F N/F betaine 56950379 65639985 47270443 53602509 36031451 81381021 36987233 44286644 47937010 44585300 66068661 38589504 45310682 46937415 62353468 40245769 38406558 38087118 35587013 83354470 180026008 43297635 48752035 60072030 53731974 54080321 57428532 55824157 50094016 50271405 59588276 22824423 N/F N/F 438415264 467357987 521599030 161901463 71202131 72943158 N/F N/F N/F dihydrofolate_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 biotin N/F N/F N/F N/F N/F N/F 143196 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 336240 N/F N/F N/F N/F 175112 N/F N/F N/F N/F N/F N/F N/F N/F 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_unc 4418428 3849479 4838757 3664412 2877796 3065080 3312094 2461010 3207860 2097701 2462214 3055626 2537751 2755378 4007436 1773728 1761568 2746710 1971060 3292509 1708440 2505699 2488334 2345019 1759683 2135041 2921035 2265162 2058340 2046213 2582492 1039101 468712 612638 3720848 4790260 4750546 1224393 528872 515855 N/F N/F N/F UDP-GlcNAc N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 39322675 39570533 37208354 13485649 4436036 3786751 N/F N/F 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F phosphoethanolamine 1816562 1744513 1871227 882811 1214467 2325311 1478959 865518 1548670 1442085 1364679 1011851 1306981 1121049 1173274 1158997 1409049 1192901 1102895 1674133 925873 1092412 1297993 1526608 1227040 1168372 1214565 1279523 1347536 1250171 1235916 277878 55896 71402 192396917 197056152 191134626 69160439 22261498 22124470 N/F 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 N/F 1965057 N/F N/F 346487 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 383910 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 434654959 469160805 452821006 175677281 54714978 54897757 N/F N/F N/F Alpha-Ketoglutarate 90187460 100843124 30825586 32522009 118000774 98333919 95458609 59787101 124274452 108507090 81284317 78074303 50364557 51749191 42981218 95010301 112373266 114971785 77234791 117277481 102075474 67055711 122408233 135336683 88778956 58813684 89402775 85519649 76112498 85955622 75660034 16411612 6618352 10501680 84369130 109232048 53935966 20579229 8516074 4810658 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 27975385 28367569 17950466 23234785 21205887 22831005 22755803 22861919 25385461 25817689 23069021 25699279 22302109 20461098 22542993 22653649 22567552 23415063 28081583 27082950 21873381 27975566 20130981 22082921 27473390 18764284 24777672 24951236 23736093 21535449 21450916 4755681 1006935 2420582 8479213 9693582 9447931 3122093 831154 799116 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 42468080 47297513 45879076 10621035 2514810 2554395 N/F N/F N/F CMP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 8150936 8025938 8216768 2957427 1044941 981742 N/F N/F N/F fumarate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 21052857 18678805 25185097 6402661 3354417 3563749 N/F N/F N/F 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 578679 285293 437459 N/F N/F N/F N/F N/F N/F AMP 525099 810595 899861 77084 335493 673034 161415 197263 898961 140965 571632 286538 279050 95383 124931 293115 470166 323653 447252 1082506 N/F 307425 330745 848124 352882 125634 470647 379594 406282 345306 332384 150026 45801 109393 572395962 580776312 561042792 228112633 85798942 84268878 N/F N/F N/F acetylglutamate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 7646152 8263279 8087350 3484052 1282019 1305596 N/F N/F N/F Butyrylcarnitine 1620497 2449363 6068636 1996679 1950552 4893168 1721765 705721 3107594 1146824 1590530 1685380 2090185 653071 5080477 1524703 1485008 2453103 1219992 3268680 1550634 1660123 2184594 2520607 1741434 1912558 2099593 2479828 2073437 2027275 1955169 N/F N/F N/F 79380665 82415635 83502534 27144449 9294950 10139764 N/F N/F N/F glycerate 167650616 165282304 145689144 184785313 123426322 144434456 138417563 155375238 168263744 144826637 151540333 171893432 180915143 155833668 180348954 118471920 152284312 146918755 167088901 167065550 127948324 172141703 121979153 129955630 157739392 157640446 143120597 153973310 149469719 148829069 139838977 39881549 10528129 22696213 125820569 128081750 131081679 35470172 10712841 9285380 N/F N/F N/F Riboflavin N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F NADH N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 1002734 1018632 953224 434960 148818 167247 N/F N/F N/F N-acetylglutamate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 7646152 8263279 8087350 3484052 1282019 1305596 N/F N/F N/F ascorbate 24629376949 25655646150 18147550918 22344535445 20102845089 23850863058 21236543142 21528567822 24973116134 22975868258 21843111759 24310845230 23140283024 19411450640 22577631937 18684013516 21756631180 22595857600 24712725728 24651731327 20243971093 23783398879 19019104147 20365154626 24099151168 19305798740 22777230228 22651994612 21933512486 20724332416 18795920445 8453694295 3786217714 6563099544 21079891548 21826188962 21591158315 8974979962 4174133859 4170515845 N/F N/F N/F 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 53460445 53824942 54155164 19100640 5621268 5749198 N/F N/F N/F homocysteine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 46407949 47021516 54924476 36895940 43636712 52123290 49272520 23155525 40126032 39249348 37844353 42310168 44016375 31863563 57176702 40568796 43118296 51643199 29910216 49421296 35994296 39606101 41213419 42218522 36791352 36207660 33018001 43362009 44883599 38000559 36833028 10897188 2807033 5399599 109578018 106259673 105925997 32747198 9049577 8517538 N/F N/F N/F pseudouridine_unc 6430003 5917850 3760706 4755348 4539355 5495300 7314722 4282356 5532718 4799636 6543853 4694989 3371536 3537849 3985018 4506975 4707166 4808670 3607755 4527415 3542354 3600715 3812102 4395477 4390983 2915411 3278331 3781243 4251645 3793417 3512738 1566802 686867 1173067 10775137 10626804 8974411 3863065 1914952 2090141 N/F N/F N/F erythrose_4-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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 1634133 1567587 1555140 582461 N/F N/F N/F N/F N/F UDP-hexose N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 58863881 58087015 56496588 18291790 5484393 5251058 N/F N/F N/F histidine 175461534 161564401 108316855 108264675 105844426 138703754 135543918 115634720 128159637 140425817 116385073 136527334 164986833 92782522 136942333 121186301 94052092 114220827 106978217 149930357 117212877 136273606 122398478 117339451 145235245 103240851 127477053 137233828 128310956 115408114 115907940 41649775 15241127 24433406 200825078 210572981 211968289 128978492 59428379 57139751 N/F N/F N/F FAD N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F thiamine 58072 N/F 39196 N/F 39600 51578 85650 N/F 27171 31655 N/F N/F N/F N/F 120354 N/F N/F 63155 N/F N/F N/F N/F 24391 46247 58572 N/F N/F N/F 29699 39593 N/F N/F N/F N/F 233817 259228 197403 155747 74392 75902 N/F N/F N/F acetylserine 3940392 4371224 2205173 3608161 2091407 2640126 2564513 2304407 2641674 2190950 3262388 3641744 2049056 2445195 3403907 1909282 2128056 2481735 2886297 2762708 1926632 3444390 1827162 2192888 2508834 1364705 1882975 2542166 2056282 1919896 2269600 546523 N/F N/F 3229071 3840999 3633480 1260622 N/F N/F N/F 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 4364363 N/F N/F 3078259 N/F N/F N/F N/F 677431608 1490795670 N/F 440621609 142945356 156268823 2532039 N/F N/F phosphocholine 14491819 16095512 17244012 10554326 11273778 28970164 10420068 5987428 15762257 11398733 10487504 9377237 9629275 6298406 14238003 8681527 10776556 12211088 9020703 19885014 8037878 11387619 11690583 16047280 10465298 8787403 11694665 12985942 12137039 10564774 10171462 1944961 546613 1169947 2960978701 3085918420 3085558616 848960716 177237648 190715659 N/F N/F N/F hydroxyproline_gammaALA 8571337 7825097 N/F 6949768 4124249 N/F 7455676 5135582 N/F 7946837 4977065 6285899 N/F 3741464 1841999 6040658 5520540 N/F 5229639 2546564 4571254 6134180 1280974 4185562 2933079 5171349 N/F N/F 2217493 4284812 3438186 1649026 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-oxobutyrate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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-13C6-15N2 14452864 15307539 13357079 15290478 13778575 14143172 12920932 13945052 13997491 15410967 14739846 15467723 14838357 14132458 14998736 12986943 14149718 13506233 15747133 15593254 13696909 16012477 12862364 13694955 14895869 13307668 16492970 15391218 14123987 13837304 13651412 3784610 1362850 2102353 11450923 11393903 10406224 2950422 1034313 914920 N/F N/F N/F 2-aminoadipate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 1594892 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 44592269 39404095 32102597 15496278 5174806 5521066 N/F N/F N/F allantoin N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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-Adenosyl-L-Homocysteine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 22313357 22375743 21443445 6832249 1775498 1559699 N/F N/F N/F lactatic_acid 2288561759 2217683953 2630337483 2269944943 1696981862 2159229412 1921158596 893280389 2046278196 1648920094 1521283885 1843374613 2133757637 1039556069 3360303742 1593123980 1723461035 2356718020 1374671091 2762443620 1885561057 2071585093 1766380748 1995125346 1583403797 1737374286 1809144447 1956502887 1959200653 1816913548 1686870506 587817878 183749178 409580664 4570098430 4774919536 4726679501 1755925437 483084810 535340737 N/F N/F N/F serine 15371589 14873068 12067635 14988965 13065138 17282555 11673135 11197311 13304611 13685291 14301604 16055356 17003326 11270977 13022437 10720279 14343616 15422203 12125151 15695469 11743387 14901900 13150904 14618878 15163885 9842686 14294337 13980975 14268653 12754389 12365787 2581142 571286 1341470 115981588 128789010 128705398 36427156 10474227 11397656 N/F N/F N/F cystathionine N/F N/F N/F N/F N/F 516745 N/F N/F N/F N/F N/F N/F N/F N/F N/F 183077 N/F N/F N/F 286976 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 17439454 17496094 16906296 6199320 2314485 2217341 N/F N/F N/F arginine 201396390 206913214 230910686 202823898 203866579 220365465 168882942 120713979 164200878 169278618 160567042 212906759 204959379 139158394 225107408 156717742 145797857 164150228 144778984 234250621 169999324 177768059 201389636 157301004 204111095 206300641 199851886 193707177 168877629 179116902 167672453 72102048 32213089 38240569 564553905 561877369 555047147 218910139 101641953 80181242 N/F 617339 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F anserine_unc 1866563 2886502 8376677 1772415 1604948 6674406 1508646 1431031 3182785 931539 1443626 1512158 3424778 728557 3276462 1525616 1297005 1627730 1085059 3018344 1246664 2127228 1272882 1045931 1943657 1387300 2074797 2915075 2802117 2362764 2370519 660909 50942 317592 31006758 30935592 29216162 8822324 1588043 1552198 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 N/F N/F N/F N/F N/F N/F 1045302 982871 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 1582308 N/F N/F N/F N/F N/F N/F kynurenine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 81302 N/F N/F N/F N/F N/F N/F 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_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 150648 155517 N/F N/F N/F N/F N/F N/F methylthioadenosine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 62863 N/F 118750 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 1901706 2161419 1878482 941624 208168 236058 N/F N/F N/F amidoadipate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 63549107 64278328 58637561 21686759 8040924 7887597 N/F N/F N/F trans-urocanic acid 6454829 14090935 14454654 21150993 3126593 5534828 4535268 17710500 6888412 6238215 7157771 11144356 15903157 11982291 14677139 2256333 10201705 4074884 10099816 26451277 9682229 7104867 4007891 2381636 3366453 6488940 8182946 9769033 9574699 9375875 8375248 2356453 673107 1609342 7923684 8101015 7874121 2283581 826408 684083 N/F N/F N/F proline-13C5-15N 202450772 200063611 136069404 195605496 168061573 182047778 167717149 177292754 193498148 183843412 190610306 205895817 186105064 167221644 188725447 162768156 183815455 180962563 219134826 207285978 178592633 211714528 158977959 167108265 192082629 160817969 171897451 195463065 180814843 165768948 169760646 47318241 12053381 27219531 120494240 128795124 126008111 41120702 10440063 10065180 N/F N/F N/F 2-hydroxybutyric_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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 147018742 135756368 106266629 53942003 46589890 71281168 94959874 66700122 115640127 96513102 83526683 69139259 50917786 33963222 46193550 13937174 34763791 29968067 66093332 86149885 56301521 59110662 52651519 73279736 47680632 40138128 63348926 69471456 68034879 62516744 57285359 18988900 6005081 11548694 2795965977 2995338289 3002111809 1104837714 361501437 370674406 N/F N/F N/F """2,3-BPG_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 598845 808166 630187 117388 N/F 7462 N/F N/F N/F 3-hydroxybutyrate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 9628123 N/F N/F N/F N/F N/F N/F N/F N/F N/F 10592461 10548779 23353998 15810109 N/F 16604539 N/F 11374157 7056470 N/F N/F N/F 12567611 13874809 10935956 N/F N/F N/F N/F N/F N/F GSH_Ellmans 168955 575473 974704 543807 602559 907889 439978 419074 325503 334553 601866 431897 694029 592534 111714 331546 222433 121577 149118 266492 255512 436904 292652 538608 254961 528764 417032 606653 423295 460240 557934 20383 N/F 18274 302435096 289526948 308517238 68182943 12250087 13481085 N/F N/F N/F N-acetylcysteine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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" 6519489 6355435 5459689 6476122 5203664 6258442 5520144 6386998 6069609 6709845 6045915 6629382 6756824 5520317 6226140 4947018 5869139 5897404 7105918 6437547 5626249 6968690 4976731 5603391 6202231 5368029 6289537 6221368 6195351 5326404 5417678 1646834 679963 1151157 1107179 2225511 1395030 684186 311846 321798 N/F N/F N/F phosphoenolpyruvate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 898412 813252 1724648 1774545 563960 655423 704667 867194 692940 531912 678686 884991 1094538 1226430 1468774 590772 695629 466508 580991 401368 497901 604903 372927 401672 369934 1190662 703639 733798 864645 658530 755649 N/F N/F N/F 1137195 969529 881258 502458 N/F N/F N/F N/F N/F propionylcarnitine 2335413 3210455 5263853 2254170 2590192 3805536 1453721 853573 2495150 1291303 1577310 1613355 2006316 965103 4922775 1852332 1851755 2817904 1525371 3375307 2035825 1534800 1648743 2513137 1496418 2402171 1623648 2793198 2251435 2275019 2083493 781066 N/F N/F 81428357 96752392 99884491 40452868 10286624 12029360 N/F N/F N/F GSSG 460520 687090 878781 171370 63349 446189 584121 366176 1273937 451069 554273 580227 324837 16225 1884854 1775783 1828516 810751 1329805 2202463 602542 390493 441872 982843 657822 672611 719696 749148 727323 618023 700610 175770 36243 101115 74143887 72608182 72542243 29439261 9266475 9032607 N/F N/F N/F 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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-ureidopropionate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 64755284 83379980 143546132 71329517 60251471 130844830 56604016 44644133 91601051 50944643 59960563 67161657 66403828 38790033 138203129 49693896 60889572 91902577 69848453 132858624 64196722 71695245 78297825 94484387 64302940 79273879 84290411 83587624 84419363 72985648 69041239 19767420 6762496 15406864 1745054613 2004096134 1828296466 769221055 229966583 288411569 N/F N/F N/F MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name ADP phenylalanine UMP GSH succinate myo-inositol glycine adenine cysteine_unc dUMP Picolinate 3-phosphoglycerate methionine-13C5-15N Ribose_Ribulose 5-phosphate Alpha-Lipoic Acid_unc O-phosphoethanolamine_unc GSH-13C2_15N Methionine sulfoxide formyl_methionine UTP glyceraldehyde_3-phosphate orotate CDP ADP-ribose_unc Isoleucine-13C6-15N GDP uric acid_unc adenosine_unc ALA_114 Nicotinic Acid Pipecolate acetylalanine """arginine-13C6,15N4""" trimethyllysine PRPP_unc acetylcarnitine nicotinamide N-acetylphenylalanine phenylalanine-13C9-15N thymidine cysteine-glycine guanidinoacetate folate_unc C5 Carnitines glycine_13C2-15N p-aminobenzoate creatine gamma-glutamyl-alanine phosphoserine Phenylacetyl glutamine glucose dTTP acetylglycine NADPH taurine leucine-13C6-15N Kynurenic Acid Pantothenate Glucose 6-phosphate proline aspartate-13C6-15N4 glutamine tryptophan hypoxanthine inosine xanthine xanthosine_unc NADP malate guanosine dTMP threonine tyrosine ornithine 1-methylnicotinamide_unc Glycerol 3-Phosphate mannose serine-13C3-15N valine-13C5-15N alanine uracil cystine hypotaurine acetylmethionine lysine dihydroorotate_unc 6-phosphogluconate uridine F6P_G1P_unc isoleucine aspartate N-acetylmethionine dimethylglicine asymmetric dimethylarginine (ADMA) beta-alanine IMP acetoacetate citrate methionine Piridoxine N2-acetyllysine glutamate tyrosine-13C9-15N palmitate leucine CDP-choline Itaconic Acid cis-aconitate histidine-13C6-15N3 Ribose 1-phosphate_unc choline 2-hydroxyglutarate """Fructose 1,6-bisphosphate""" saccharopine_unc GTP argininosuccinate dihydroxyacetone_phosphate phosphocreatine AICAR asparagine Acetyl CoA alanine-13C3-15N carnosine GMP N-acetylornithine valine 5-Hydroxyindole-3-Acetate_unc GAR GSH_13C2-15N-Ellmans homocitrulline N-acetylglutamine 3-methyl-2-oxopentanoic_acid citrulline guanine_unc 2-oxoadipate_unc cAMP_unc Carbamoyl Aspartate indolelactate S-Adenosyl-L-methionine acetylaspartate Glycerophosphocholine creatinine Sedoheptulose-7-phosphate betaine dihydrofolate_unc biotin cytosine_unc UDP-GlcNAc dATP phosphoethanolamine Coenzyme A NAD+ Alpha-Ketoglutarate pyruvate threonine-13C4-15N ATP CMP fumarate CTP AMP acetylglutamate Butyrylcarnitine glycerate Riboflavin sarcosine NADH N-acetylglutamate ascorbate UDP homocysteine cytidine pseudouridine_unc erythrose_4-phosphate_unc UDP-hexose histidine FAD thiamine acetylserine gamma-aminobutyric_acid phosphocholine hydroxyproline_gammaALA 3-methyl-2-oxobutyrate lysine-13C6-15N2 2-aminoadipate allantoin 2-oxobutyric_acid S-Adenosyl-L-Homocysteine lactatic_acid serine cystathionine arginine folic_acid anserine_unc Pyridoxal kynurenine S-methylcysteine_unc methylthioadenosine amidoadipate trans-urocanic acid proline-13C5-15N 2-hydroxybutyric_acid niacinamide """2,3-BPG_unc""" 3-hydroxybutyrate GSH_Ellmans N-acetylcysteine "glutamate-13C5,15N" phosphoenolpyruvate dCytidine propionylcarnitine GSSG 2-aminobutyric_acid cysteine_13C3_15N1 3-ureidopropionate carnitine METABOLITES_END #END