#METABOLOMICS WORKBENCH boryana_ptrva_20240115_183533 DATATRACK_ID:4574 STUDY_ID:ST003082 ANALYSIS_ID:AN005040 PROJECT_ID:PR001918 VERSION 1 CREATED_ON February 16, 2024, 10:48 am #PROJECT PR:PROJECT_TITLE Metabolomics of Mouse Embryonic CSF Following Maternal Immune Activation PR:PROJECT_SUMMARY The embryonic cerebrospinal fluid (eCSF) is critical for the developing central PR:PROJECT_SUMMARY nervous system (CNS), from neurogenesis to lifelong cognitive functions. Changes PR:PROJECT_SUMMARY in eCSF composition due to inflammation can impact brain function. We recently PR:PROJECT_SUMMARY identified an abnormal cytokine signature in eCSF following maternal immune PR:PROJECT_SUMMARY activation (MIA), a mouse model of autism spectrum disorder (ASD). We PR:PROJECT_SUMMARY hypothesized that MIA leads to other alterations in eCSF composition and PR:PROJECT_SUMMARY employed untargeted metabolomics to profile changes in the eCSF metabolome in PR:PROJECT_SUMMARY mice after inducing MIA with polyI:C. We report these data here as a resource, PR:PROJECT_SUMMARY including a comprehensive MS1 and MS2 reference dataset, and present additional PR:PROJECT_SUMMARY datasets comparing two mouse strains (CD-1 and C57Bl/6) and two developmental PR:PROJECT_SUMMARY time points (E12.5 and E14.5). Targeted metabolomics further validated changes PR:PROJECT_SUMMARY in eCSF upon MIA. We show a significant elevation of glucocorticoids and PR:PROJECT_SUMMARY kynurenine pathway related metabolites. Both pathways are relevant for PR:PROJECT_SUMMARY suppressing inflammation or could be informative as disease biomarkers. Our PR:PROJECT_SUMMARY resource should inform future mechanistic studies regarding the etiology of MIA PR:PROJECT_SUMMARY neuropathology and roles and contributions of eCSF metabolites to brain PR:PROJECT_SUMMARY development. PR:INSTITUTE Boston Childrens Hospital PR:LAST_NAME Petrova PR:FIRST_NAME Boryana PR:ADDRESS 300 Longwood Av, Boston, MA, 2115, USA PR:EMAIL boryana.petrova@childrens.harvard.edu PR:PHONE 6173557433 #STUDY ST:STUDY_TITLE Metabolome changes in embryonic CSF (Part 4) ST:STUDY_SUMMARY Targeted MS analysis of embryonic CSF. Metabolome changes in embryonic CSF and ST:STUDY_SUMMARY serum and maternal serum at E14.5, 48h post Saline or PolyI:C injected into ST:STUDY_SUMMARY mother. ST:INSTITUTE Boston Children's Hospital, Harvard Medical School ST:LABORATORY Kanarek Lab ST:LAST_NAME Petrova ST:FIRST_NAME Boryana ST:ADDRESS Enders 1116.2 300 Longwood Ave ST:EMAIL Boryana.Petrova@childrens.harvard.edu ST:PHONE 6179197352 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - 1 Sample source:pool Maternal Serum | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- RAW_FILE_NAME=20210916_QEF1_HILIC_mS_eS_PolyIC_BP961_mS_pool03x; Sample source information=pool Maternal Serum 03x (Pool series 941-956) SUBJECT_SAMPLE_FACTORS - 2 Sample source:pool Maternal Serum | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- RAW_FILE_NAME=20210916_QEF1_HILIC_mS_eS_PolyIC_BP962_mS_pool01x; Sample source information=pool Maternal Serum 01x SUBJECT_SAMPLE_FACTORS - 3 Sample source:pool Maternal Serum | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- RAW_FILE_NAME=20210916_QEF1_HILIC_mS_eS_PolyIC_BP962_mS_pool01xa; Sample source information=pool Maternal Serum 01x SUBJECT_SAMPLE_FACTORS - 4 Sample source:pool Maternal Serum | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- RAW_FILE_NAME=20210916_QEF1_HILIC_mS_eS_PolyIC_BP960_mS_pool1xa; Sample source information=pool Maternal Serum 1x SUBJECT_SAMPLE_FACTORS - 5 Sample source:pool Maternal Serum | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- RAW_FILE_NAME=20210916_QEF1_HILIC_mS_eS_PolyIC_BP960_mS_pool1xb; Sample source information=pool Maternal Serum 1x SUBJECT_SAMPLE_FACTORS - 6 Sample source:pool Maternal Serum | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- RAW_FILE_NAME=20210916_QEF1_HILIC_mS_eS_PolyIC_BP960_mS_pool1xc; Sample source information=pool Maternal Serum 1x SUBJECT_SAMPLE_FACTORS - 7 Sample source:pool Embryonic Serum | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- RAW_FILE_NAME=20210916_QEF1_HILIC_mS_eS_PolyIC_BP957_eS_pool1xa; Sample source information=pool Embryonic Serum 1x SUBJECT_SAMPLE_FACTORS - 8 Sample source:pool Embryonic Serum | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- RAW_FILE_NAME=20210916_QEF1_HILIC_mS_eS_PolyIC_BP957_eS_pool1xb; Sample source information=pool Embryonic Serum 1x SUBJECT_SAMPLE_FACTORS - 9 Sample source:pool Embryonic Serum | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- RAW_FILE_NAME=20210916_QEF1_HILIC_mS_eS_PolyIC_BP957_eS_pool1xc; Sample source information=pool Embryonic Serum 1x SUBJECT_SAMPLE_FACTORS - 10 Sample source:pool Embryonic Serum | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- RAW_FILE_NAME=20210916_QEF1_HILIC_mS_eS_PolyIC_BP958_eS_pool03x; Sample source information=pool Embryonic Serum 03x SUBJECT_SAMPLE_FACTORS - 11 Sample source:pool Embryonic Serum | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- RAW_FILE_NAME=20210916_QEF1_HILIC_mS_eS_PolyIC_BP959_eS_pool01x; Sample source information=pool Embryonic Serum 01x SUBJECT_SAMPLE_FACTORS - 12 Sample source:pool Embryonic Serum | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- RAW_FILE_NAME=20210916_QEF1_HILIC_mS_eS_PolyIC_BP959_eS_pool01xa; Sample source information=pool Embryonic Serum 01x SUBJECT_SAMPLE_FACTORS - 13 Sample source:embryonic Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48h RAW_FILE_NAME=20210916_QEF1_HILIC_mS_eS_PolyIC_BP941; Sample source information=embryonic Serum S1 SUBJECT_SAMPLE_FACTORS - 14 Sample source:embryonic Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48h RAW_FILE_NAME=20210916_QEF1_HILIC_mS_eS_PolyIC_BP942; Sample source information=embryonic Serum S2 SUBJECT_SAMPLE_FACTORS - 15 Sample source:embryonic Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48h RAW_FILE_NAME=20210916_QEF1_HILIC_mS_eS_PolyIC_BP943; Sample source information=embryonic Serum S3 SUBJECT_SAMPLE_FACTORS - 16 Sample source:embryonic Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48h RAW_FILE_NAME=20210916_QEF1_HILIC_mS_eS_PolyIC_BP944; Sample source information=embryonic Serum S4 SUBJECT_SAMPLE_FACTORS - 17 Sample source:embryonic Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48h RAW_FILE_NAME=20210916_QEF1_HILIC_mS_eS_PolyIC_BP945; Sample source information=embryonic Serum P1 SUBJECT_SAMPLE_FACTORS - 18 Sample source:embryonic Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48h RAW_FILE_NAME=20210916_QEF1_HILIC_mS_eS_PolyIC_BP946; Sample source information=embryonic Serum P2 SUBJECT_SAMPLE_FACTORS - 19 Sample source:embryonic Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48h RAW_FILE_NAME=20210916_QEF1_HILIC_mS_eS_PolyIC_BP947; Sample source information=embryonic Serum P3 SUBJECT_SAMPLE_FACTORS - 20 Sample source:embryonic Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48h RAW_FILE_NAME=20210916_QEF1_HILIC_mS_eS_PolyIC_BP948; Sample source information=embryonic Serum P4 SUBJECT_SAMPLE_FACTORS - 21 Sample source:maternal Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48h RAW_FILE_NAME=20210916_QEF1_HILIC_mS_eS_PolyIC_BP949; Sample source information=maternal Serum S1 SUBJECT_SAMPLE_FACTORS - 22 Sample source:maternal Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48h RAW_FILE_NAME=20210916_QEF1_HILIC_mS_eS_PolyIC_BP950; Sample source information=maternal Serum S2 SUBJECT_SAMPLE_FACTORS - 23 Sample source:maternal Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48h RAW_FILE_NAME=20210916_QEF1_HILIC_mS_eS_PolyIC_BP951; Sample source information=maternal Serum S3 SUBJECT_SAMPLE_FACTORS - 24 Sample source:maternal Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48h RAW_FILE_NAME=20210916_QEF1_HILIC_mS_eS_PolyIC_BP952; Sample source information=maternal Serum S4 SUBJECT_SAMPLE_FACTORS - 25 Sample source:maternal Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48h RAW_FILE_NAME=20210916_QEF1_HILIC_mS_eS_PolyIC_BP953; Sample source information=maternal Serum P1 SUBJECT_SAMPLE_FACTORS - 26 Sample source:maternal Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48h RAW_FILE_NAME=20210916_QEF1_HILIC_mS_eS_PolyIC_BP954; Sample source information=maternal Serum P2 SUBJECT_SAMPLE_FACTORS - 27 Sample source:maternal Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48h RAW_FILE_NAME=20210916_QEF1_HILIC_mS_eS_PolyIC_BP955; Sample source information=maternal Serum P3 SUBJECT_SAMPLE_FACTORS - 28 Sample source:maternal Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48h RAW_FILE_NAME=20210916_QEF1_HILIC_mS_eS_PolyIC_BP956; Sample source information=maternal Serum P4 SUBJECT_SAMPLE_FACTORS - 29 Sample source:blank | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_blank5; Sample source information=blank SUBJECT_SAMPLE_FACTORS - 30 Sample source:blank | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_blank6; Sample source information=blank SUBJECT_SAMPLE_FACTORS - 31 Sample source:blank | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_blank7; Sample source information=blank SUBJECT_SAMPLE_FACTORS - 32 Sample source:embryonic Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48h RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP927; Sample source information=embryonic Serum S1 SUBJECT_SAMPLE_FACTORS - 33 Sample source:embryonic Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48h RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP928; Sample source information=embryonic Serum S2 SUBJECT_SAMPLE_FACTORS - 34 Sample source:embryonic Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48h RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP929; Sample source information=embryonic Serum S3 SUBJECT_SAMPLE_FACTORS - 35 Sample source:embryonic Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48h RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP930; Sample source information=embryonic Serum S4 SUBJECT_SAMPLE_FACTORS - 36 Sample source:embryonic Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48h RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP931; Sample source information=embryonic Serum P1 SUBJECT_SAMPLE_FACTORS - 37 Sample source:embryonic Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48h RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP932; Sample source information=embryonic Serum P2 SUBJECT_SAMPLE_FACTORS - 38 Sample source:embryonic Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48h RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP933; Sample source information=embryonic Serum P3 SUBJECT_SAMPLE_FACTORS - 39 Sample source:embryonic Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48h RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP934; Sample source information=embryonic Serum P4 SUBJECT_SAMPLE_FACTORS - 40 Sample source:mock | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP935; Sample source information=mock 1 SUBJECT_SAMPLE_FACTORS - 41 Sample source:mock | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP936; Sample source information=mock 2 SUBJECT_SAMPLE_FACTORS - 42 Sample source:mock | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP937; Sample source information=mock 3 SUBJECT_SAMPLE_FACTORS - 43 Sample source:pool embryonic CSF | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP938_pool1x_20210916103742; Sample source information=pool eCSF 1x (Pool series 927-937) SUBJECT_SAMPLE_FACTORS - 44 Sample source:pool embryonic CSF | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP938_pool1x_20210916141938; Sample source information=pool eCSF 1x SUBJECT_SAMPLE_FACTORS - 45 Sample source:pool embryonic CSF | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP939_pool03x; Sample source information=pool eCSF 03x SUBJECT_SAMPLE_FACTORS - 46 Sample source:pool embryonic CSF | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP940_pool01x; Sample source information=pool eCSF 01x SUBJECT_SAMPLE_FACTORS - 47 Sample source:pool embryonic CSF | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP940_pool01x_20210916152305; Sample source information=pool eCSF 01x SUBJECT_SAMPLE_FACTORS - 48 Sample source:pool embryonic CSF | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP938_pool1x; Sample source information=pool eCSF 1x #COLLECTION CO:COLLECTION_SUMMARY All animal studies were performed under the protocol approved by the CO:COLLECTION_SUMMARY Institutional Animal Care and Use Committee (IACUC) of Boston Children’s CO:COLLECTION_SUMMARY Hospital (BCH). All mice were housed in a 12h light-dark cycle with ad libitum CO:COLLECTION_SUMMARY access to food and water. CSF, eCSF, was collected from the cisterna magna of CO:COLLECTION_SUMMARY the pup embryos and mother, and centrifuged at 5,000g for 10 min. at 4 °C to CO:COLLECTION_SUMMARY remove any tissue debris. CSF samples were kept on ice and analyzed the same day CO:COLLECTION_SUMMARY as collection. CO:SAMPLE_TYPE Cerebrospinal fluid #TREATMENT TR:TREATMENT_SUMMARY For polyI:C experiments: Pregnant female mice were injected intraperitoneally TR:TREATMENT_SUMMARY (route of administration) with a single dose of 20 mg/kg polyI:C (sigma aldrich) TR:TREATMENT_SUMMARY and controls will receive an injection of 0.9% saline embryonic day 12.5-14.5. TR:TREATMENT_SUMMARY Samples were collected either 3hrs or 48hrs post injection. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Per condition, 5uL of maternal serum, CSF, were extracted by brief sonication in SP:SAMPLEPREP_SUMMARY 200/100μl (serum/csf) 80% methanol, supplemented with isotopically labeled SP:SAMPLEPREP_SUMMARY internal standards (17 amino acids and reduced glutathione, Cambridge Isotope SP:SAMPLEPREP_SUMMARY Laboratories, MSK-A2-1.2 and CNLM-6245-10). 10uL Embryonic CSF (eCSF) was SP:SAMPLEPREP_SUMMARY extracted per condition using the previously described buffer quantity, and the SP:SAMPLEPREP_SUMMARY flash frozen liver chunks were extracted in 300uL of the previously described SP:SAMPLEPREP_SUMMARY buffer. After centrifugation for 10min. at maximum speed on a benchtop SP:SAMPLEPREP_SUMMARY centrifuge (Eppendorf) the cleared supernatant from CSF and eCSF was dried using SP:SAMPLEPREP_SUMMARY a nitrogen dryer. Samples were reconstituted in LCMS water by brief sonication. SP:SAMPLEPREP_SUMMARY Extracted metabolites were spun again and cleared supernatant was transferred in SP:SAMPLEPREP_SUMMARY LC-MS microvials. Serum followed the same protocol, except that an additional SP:SAMPLEPREP_SUMMARY 20-minute centrifugation was administered, and homogenization for 5 minutes. SP:SAMPLEPREP_SUMMARY Final LCMS water reconstitution values for tissue type were 50uL (maternal and SP:SAMPLEPREP_SUMMARY embryonic serum), 15uL (maternal CSF and eCSF),. A small amount of each sample SP:SAMPLEPREP_SUMMARY was pooled and serially diluted 3 and 10-fold to be used as quality controls SP:SAMPLEPREP_SUMMARY throughout the batch run. Two microliters (equivalent to 0.2 ul of CSF) of SP:SAMPLEPREP_SUMMARY reconstituted sample were injected into a ZIC-pHILIC 150 × 2.1 mm SP:SAMPLEPREP_SUMMARY (5 µm particle size) column (EMD Millipore) operated on a Dionex UltiMate SP:SAMPLEPREP_SUMMARY 3000 UPLC system (Thermo Fisher Scientific). Chromatographic separation was SP:SAMPLEPREP_SUMMARY achieved using the following conditions: buffer A was acetonitrile; buffer B was SP:SAMPLEPREP_SUMMARY 20 mM ammonium carbonate, 0.1% ammonium hydroxide. Gradient conditions were: SP:SAMPLEPREP_SUMMARY linear gradient from 20% to 80% B; 20–20.5 min: from 80% to 20% B; 20.5–28 SP:SAMPLEPREP_SUMMARY min: hold at 20% B. The column oven and autosampler tray were held at 25 °C SP:SAMPLEPREP_SUMMARY and 4 °C, respectively. The MS data acquisition was on a QExactive benchtop SP:SAMPLEPREP_SUMMARY orbitrap mass spectrometer equipped with an Ion Max source and a HESI II probe SP:SAMPLEPREP_SUMMARY and was performed in a range of m/z= 70–1000, with the resolution set at SP:SAMPLEPREP_SUMMARY 70,000, the AGC target at 1x106, and the maximum injection time (Max IT) at 20 SP:SAMPLEPREP_SUMMARY msec. For tSIM scans, the resolution was set at 70,000, the AGC target was SP:SAMPLEPREP_SUMMARY 1x105, and the max IT was 100 msec. Relative quantitation of polar metabolites SP:SAMPLEPREP_SUMMARY was performed with TraceFinder 4.1 (Thermo Fisher Scientific) using a 5 ppm mass SP:SAMPLEPREP_SUMMARY tolerance and referencing an in-house library of chemical standards. Pooled SP:SAMPLEPREP_SUMMARY samples and fractional dilutions were prepared as quality controls and only SP:SAMPLEPREP_SUMMARY those metabolites were taken for further analysis, for which the correlation SP:SAMPLEPREP_SUMMARY between the dilution factor and the peak area was >0.95 (high confidence SP:SAMPLEPREP_SUMMARY metabolites). #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY ZIC-pHILIC CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME SeQuant ZIC- pHILIC (150 x 2.1mm, 5um) CH:SOLVENT_A 100% acetonitrile CH:SOLVENT_B 100% water; 20mM ammonium carbonate, 0.1% ammonium hydroxide CH:FLOW_GRADIENT 0-20 min: linear gradient from 20% to 80% B; 20–20.5 min: from 80% to 20% B; CH:FLOW_GRADIENT 20.5–28 min: hold at 20% B. CH:FLOW_RATE 0.150mL/minute CH:COLUMN_TEMPERATURE 25 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Plus Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS HESI #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS a.u. MS_METABOLITE_DATA_START Samples 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Factors Sample source:pool Maternal Serum | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- Sample source:pool Maternal Serum | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- Sample source:pool Maternal Serum | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- Sample source:pool Maternal Serum | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- Sample source:pool Maternal Serum | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- Sample source:pool Maternal Serum | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- Sample source:pool Embryonic Serum | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- Sample source:pool Embryonic Serum | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- Sample source:pool Embryonic Serum | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- Sample source:pool Embryonic Serum | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- Sample source:pool Embryonic Serum | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- Sample source:pool Embryonic Serum | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- Sample source:embryonic Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48h Sample source:embryonic Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48h Sample source:embryonic Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48h Sample source:embryonic Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48h Sample source:embryonic Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48h Sample source:embryonic Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48h Sample source:embryonic Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48h Sample source:embryonic Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48h Sample source:maternal Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48h Sample source:maternal Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48h Sample source:maternal Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48h Sample source:maternal Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48h Sample source:maternal Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48h Sample source:maternal Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48h Sample source:maternal Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48h Sample source:maternal Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48h Sample source:blank | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- Sample source:blank | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- Sample source:blank | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- Sample source:embryonic Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48h Sample source:embryonic Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48h Sample source:embryonic Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48h Sample source:embryonic Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48h Sample source:embryonic Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48h Sample source:embryonic Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48h Sample source:embryonic Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48h Sample source:embryonic Serum | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48h Sample source:mock | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- Sample source:mock | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- Sample source:mock | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- Sample source:pool embryonic CSF | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- Sample source:pool embryonic CSF | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- Sample source:pool embryonic CSF | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- Sample source:pool embryonic CSF | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- Sample source:pool embryonic CSF | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- Sample source:pool embryonic CSF | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- "1,4-BUTANEDIAMINE" N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F L-PHENYLALANINE_RING-13C6 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F dTTP N/F N/F N/F N/F 2044526 N/F N/F N/F N/F N/F N/F N/F N/F 701223 N/F N/F N/F 508792 N/F N/F N/F N/F N/F N/F 2140231 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Isoleucine-13C6-15N 23632834 8454131 8042894 74637244 75253240 76167304 62040032 68466290 68111896 25941035 7586509 6071669 68607588 76092261 73423536 69976285 79601296 69908344 68098754 67602569 86747473 79558395 74490039 72755656 81061367 75957458 88875894 75185048 N/F N/F N/F 281627802 253069527 273053255 265959953 326347108 292178864 313056203 298583239 261475279 200174012 170458916 280817575 264886921 93563874 30720141 27660813 290332415 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 N/F N/F 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 N/F N/F N/F N/F N/F asymmetric dimethylarginine 23057096 8376174 6210023 50614389 51628593 64230471 166506229 158178833 194832094 80389841 26003348 20106273 222461308 166766021 202991599 201997416 137186559 160948094 169201811 153634708 47623346 65158094 66061852 56707216 55520745 47895264 63446837 64138785 N/F N/F N/F 992819444 761000306 588017521 1092942414 539363512 698083389 551006415 766628430 1274095 72484 116896 649904121 657587237 314126396 101242356 97599063 672711960 "2,3-BPG_unc" N/F N/F 15767 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 131579 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F MTX N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 113410502 35244092 33178371 319228219 326035555 346094881 269699762 282337255 281493660 105804304 29913632 26710355 222515607 289030200 283685030 221269176 298185055 296162915 251825236 320318073 191439020 200856131 538604323 452949804 128815648 391019025 505608845 296161206 N/F N/F N/F 297556114 341267087 251347055 359811237 277167538 241311911 334573998 378647924 38573126 39238220 34241640 279784841 275445459 138797385 47843074 43499138 278964235 2-hydroxyglutarate 22504252 13756682 10311593 72100361 76668224 88621743 82460616 82392434 96398805 25684373 14431543 10616744 89893190 77926120 103159456 80465219 91040425 75121256 99382651 66261842 62996512 65537227 90967450 82498462 73929971 75815236 100473539 88546474 2103873 2576294 3707249 137210026 148813061 117357125 131043367 142417009 137925217 138971675 137278370 75688675 64696546 64763637 130487161 123231496 77125086 29841749 29949068 127862503 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 N/F N/F N/F N/F N/F THYMINE 73355552 21684168 20199513 231345087 235005149 238987934 354963098 344985819 348021428 119233244 32369374 30718248 426029580 299013591 305763363 357149712 326572794 432825276 364941272 281946772 220038244 240798279 233164095 258221268 243109953 263211249 93510326 270269609 N/F 554597 330404 1451600063 1254585553 192370628 1281500010 818389665 1332197668 1093914491 1425298994 36344748 31951633 27425271 952631205 964156274 344496475 86282685 82485769 928490477 GSH_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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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-13C6-15N2 129828 N/F N/F 853699 766269 828848 799551 803893 877918 82365 N/F N/F 727392 842849 872463 729774 940003 773748 855841 721406 965060 880566 770922 883232 738434 834700 790246 684425 N/F N/F N/F 5995161 5807889 5036537 5668017 6221879 5901694 5772549 5928103 3505167 3207830 2928850 5777856 5448608 2088961 294634 300266 5628387 phenylalanine-13C9-15N 45548296 14498588 13914134 165679413 164499061 167724906 145431324 150157285 153787728 47879951 12980062 11374474 144516046 149801759 155034434 144216173 162547459 140893750 143542747 149481247 180091665 166168540 160592150 157957754 161640302 157596427 170863037 160540903 N/F N/F N/F 980270920 948218571 813378965 953623584 986552543 969974447 954681563 940137911 704902175 553779870 474210560 896134758 875899463 292159509 84007985 77294441 934259392 GMP N/F N/F N/F N/F N/F N/F 3795556 3818038 4136822 1471321 424778 292266 3487359 4199128 4552668 3687759 4646156 4461213 4113453 5108275 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F "5,10-CH2-H4PteGlu" N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F lactic_acid 465317320 147012926 136847822 1285326054 1337625997 1376936001 2223841890 2203902619 2302765392 872347080 245212845 227579645 2189752701 2296838567 2364222337 2378091633 2302117496 2167660553 2245872411 2215117289 1445670479 983870589 1726427976 1570044591 1154524034 1242330236 1328241350 1440265887 N/F N/F N/F 3732383909 4046612158 2562617649 4254198178 3727858467 3337363702 3535385667 4400874424 11476607 N/F N/F 3129091649 3147767537 1369658668 433109892 423843392 3387521407 UDP-GlcNAc N/F N/F N/F N/F N/F N/F 2545551 2303590 2672316 842803 186567 132011 1881978 3021671 2321871 2268355 2337820 1572119 3315892 2721409 N/F N/F N/F 193461 N/F N/F 271593 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 146886 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F "1,4-BUTANEDIAMINE_13C4" N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F HIAA 224098 N/F 105644 568702 551132 723028 291517 N/F N/F N/F N/F N/F N/F N/F 575668 N/F 377667 362059 N/F N/F 687231 460176 1166699 889985 350135 830485 706398 632469 N/F N/F N/F N/F 422916 583591 268198 645439 N/F 1267209 N/F N/F N/F N/F 614215 527066 393047 180918 N/F 550137 creatinine 376256021 114503165 112801716 1157968752 1169646253 1173432380 1145896877 1161184082 1116313500 410747130 116278387 111222255 1125777092 1184517178 1191850864 1060626714 1221021934 1142776640 1179710507 1162643926 1193002457 1125589843 1154877010 1120021993 1139229649 1172149239 1177243810 1175849124 18389119 26235927 24945142 3189967494 2796017513 2568035722 2945837378 2896792755 2899613181 3254621641 3178497937 828600589 850501587 775793924 2811914300 2656630049 1150119231 325649588 323788949 2815876683 Butyrylcarnitine 58476161 14365443 14048743 193801428 198471693 215690340 104078918 104782501 101843086 29953829 6643090 6983486 106008382 104048833 93554168 118552393 98450857 118208583 96241556 116901051 232413292 107616052 174987935 187767066 270243860 202383596 189322687 327819358 N/F N/F N/F 437866130 376028800 247092796 478843266 305056466 366220497 333728936 413146442 1241202 N/F N/F 331370656 306912295 122144584 28795203 33587515 318145193 "THYMINE_1,3-15N2" 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 42859 N/F N/F 47624 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N-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 N/F N/F N/F N/F N/F 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 70109394 22810781 23368842 250604709 245637440 248272850 451811004 423644189 418308716 142547046 45131493 26207408 427380477 438949904 403633434 597881053 403926913 424333175 437482212 453009518 346898878 250722514 210731056 243627914 201117017 338579211 258628645 199990317 15271072 N/F N/F 1783592973 1410200677 1250195407 1817738502 1296266421 1579311907 1289209968 1473844444 16139158 N/F N/F 1350709177 1352595982 541037061 129264444 140102101 1317555905 S-Adenosyl-L-Homocysteine 197720 N/F N/F 1234246 1188299 1119051 3048070 3343823 3182646 952340 84075 65140 1453087 3715382 3078892 2952691 4116519 2968419 3251682 4216048 2215570 541831 1216732 883206 1173067 475887 869705 1398661 44816 100739 127422 4321152 4315685 5016978 5333608 3733194 3605129 3404348 3589694 N/F N/F N/F 3599834 3701381 2038320 477272 435851 3580726 tyrosine-13C9-15N 21899166 5769424 4957669 64185042 61863813 67367909 52402372 57514070 59112467 21170389 5088864 4116794 54250224 55080900 62004316 54963163 59881144 53808122 56672392 55624977 64282232 62254942 64406835 66571665 65275017 60088470 72123440 64000799 N/F N/F N/F 263049382 264992946 262682292 247733588 298778360 253206303 277572590 251718824 236310556 222889627 199910241 254127003 250438829 118739850 38638344 38590811 257861989 2-oxobutyric_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 N/F N/F N/F N/F N/F phosphocreatine N/F N/F N/F 557862 556535 581273 5583739 5435055 5398028 1925606 419520 429499 4742915 3471002 9965793 4321997 6832180 8327445 5459426 3140351 443620 448269 607067 833608 569917 472454 784179 579453 N/F N/F N/F 3276232 3669789 4111533 2680224 5582646 6118808 4816964 3717861 N/F N/F N/F 3594219 3545491 1174498 212127 187339 3867670 H2PteGlu N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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_unc 7909433 1918515 2287919 31370581 31876966 34113657 34466818 33973407 28960371 8531244 1549812 2662376 33585085 34328152 35622743 30906915 33619934 32269550 32292982 33295724 32922161 35209625 32996425 31633113 33040982 31933752 30668938 31646474 102470 N/F 186916 145085634 139990805 99757679 132927135 134434890 137191781 131982954 142134395 70007029 57290705 51229530 122761452 132776524 49456951 11948077 12847348 122337855 succinate 16235528 6567711 4730922 45176561 52924688 57303097 31204985 30328326 32953936 10691841 3731890 2690193 22695781 31887517 24633024 40303700 27981659 24097089 31698216 36065274 79431584 53756168 19368373 45906900 66338988 25797659 45594926 125605466 N/F N/F N/F 40935494 65219176 28934325 81019447 47499055 35393704 42784464 68821383 4423401 N/F N/F 41617745 50427996 16991463 5675105 5186420 49602210 Ureidosuccinic_acid 550198 223623 153282 1636285 1065660 1333135 1421338 1408877 1837669 578418 378581 246105 1364342 1743533 1342398 1632628 1123723 1231115 1658149 1052490 1577046 1033537 1194380 1395216 1341850 1270498 1290979 1323873 N/F 40184 49934 6258338 5236743 4441299 5941845 5464795 5925845 4857731 4496983 2911769 2258903 2244309 3899550 4425848 917887 393644 309674 3472680 Methionine sulfoxide 201884374 51833154 45380358 610626296 579667795 614002551 1094940449 1179500428 1209435414 436606109 95736883 74234590 1071023111 1042018028 1276019343 1119404813 1190832467 1228722406 1207436234 1188764739 707630029 487116216 598366503 530788814 631507610 692860005 613021558 497642642 N/F 267614 291866 4750350751 3614738482 1926705303 4417615890 3589720421 4445298369 3778519121 4115493445 11721603 2013395 562902 3480514413 3496825491 1429180981 406996279 424744164 3495352562 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 N/F N/F 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 N/F N/F 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 7138604 N/F 7661022 N/F 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 5_10-CHO-H4PteGlu N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 490802 N/F 61746 1856917 1382394 1790263 13845822 13376135 13638536 4276265 1022324 918419 14053338 13075182 15079414 13902484 11994219 12927019 10138627 13466499 1315322 1328757 1329107 2226395 1228506 2521568 1979960 1479914 N/F N/F N/F 33423678 49072335 21504372 66064700 36780550 25200837 45814606 62279282 N/F N/F N/F 37029680 35683741 14645596 3952514 3699728 37244308 asparagine 3339825 676433 778406 10443101 10765735 11252415 31844451 29857269 34447992 10584115 2204938 1813218 36215376 34850192 29836686 45179282 23512858 28337795 26770386 31191513 13400385 10131242 9523584 11110427 10004448 11761185 10377486 8966526 N/F N/F N/F 141965331 93759818 69805805 153594501 63165067 81943742 63453082 83334870 1145589 718745 667030 84244340 86058345 28937757 6559990 7409462 89205822 F6P_G1P 1963263 520325 403821 6277435 6422595 7537540 6179307 6302975 6424711 1992137 511348 393451 5601559 5155769 7074703 5888789 6875955 8395781 6134907 6105224 2017945 2335715 12678835 12064719 1480234 8812418 13210865 4551214 N/F N/F N/F 230211 108180 123596 237668 378188 345290 144184 N/F N/F N/F N/F N/F 317756 50146 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 N/F N/F 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 6697184 1540419 1045589 23897738 21068395 22890693 24893117 24331490 23498242 7366802 1661978 2025398 26089078 24243980 26793063 22378976 23178918 22606361 23526298 25050609 23897675 24374978 24504732 22301843 23266709 22862605 21736172 22596175 188409 N/F N/F 107329035 107055086 80262397 93353551 97900647 96256911 94949721 94890566 50281747 48224034 45222127 86798719 95592886 35258614 9200635 8691235 98146444 S-Adenosyl-L-methionine 4250188 1239018 1052562 11797637 11754693 13263823 90268312 83485559 95459732 34876376 9718123 7329150 71178120 93853985 99637203 81558713 89219737 83295640 92722235 90798497 9011655 9372720 16520936 18210450 8466855 11573628 15278276 14011387 N/F N/F N/F 102112832 116246743 111574325 95230202 108830438 111627937 122596915 107284501 66354 N/F N/F 103631399 97949959 48797524 17013408 12961583 107743047 4-Hydroxyphenylpyruvic 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 N/F N/F N/F N/F N/F "ALPHA-KETOGLUTARIC ACID_1,2,3,4- 13C4" N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 4614857 1658410 1465852 15340602 13510025 15351467 8590226 8890289 9400831 2970736 892308 817192 9498589 9337280 9281745 7658962 8320824 7833548 7779969 8123686 11037932 8544156 8557739 10161994 9606841 41658259 14402863 8701802 11279734 14818142 16036627 14971334 13721342 13711230 18155597 12270374 14871642 14655308 11129658 12244490 11664629 9914559 15269541 12858407 6649172 1553032 2173353 13500225 AMP N/F N/F N/F N/F N/F N/F 34176076 34401379 36752448 12019680 3235237 2824661 22061237 35485617 27192320 45749738 42961568 24851980 31904563 53612845 N/F N/F N/F 177942 N/F N/F N/F N/F N/F N/F N/F 5089423 3357892 5806999 3207044 4019899 4593663 7975751 5231410 N/F N/F N/F 4192139 4498419 1741609 502052 438256 4314386 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 13518 23677 25804 16604 N/F 55645 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F homocysteic_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 N/F N/F N/F N/F N/F alanine-13C3-15N 1498837 378354 281625 6301931 6095993 6238993 4900537 4998093 4849659 1719129 355836 243681 4962192 5017976 5421291 4871081 5004786 5587424 4930581 4739126 6925516 6945025 5045832 5718388 6235263 5868019 5220025 6709254 N/F N/F N/F 24242732 22207085 18724791 21599346 23015353 20963359 23495515 19684442 27098868 19117623 15662044 22698739 21224201 8884054 2297050 2821278 21531872 thymidine N/F N/F N/F N/F N/F N/F 765432 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 2959643 4492207 2744904 3884308 3673906 2786180 1832489 4248588 N/F 128858 N/F 1957226 3602134 1636065 226258 208997 3698781 3-hydroxyisobutyric_acid N/F N/F N/F N/F N/F N/F 7307578 6608405 6440414 2711529 801815 822257 8550177 5333365 6114457 5778460 6758330 7680884 6434517 4345320 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 38312111 24610696 20540219 26604858 23340189 25074178 24133085 20090140 N/F N/F N/F 24662500 20243819 9239627 4238953 4621871 21137931 threonine-13C4-15N 5242638 1303993 1152890 16796811 18021050 18181374 12701429 14254557 14091703 5076686 978058 998423 15201226 14464137 14170613 13048860 14346407 12900592 14709095 12753171 19985062 21634831 16299340 17760367 19449337 15821057 16252444 20163340 N/F N/F N/F 74223451 62540699 60856905 62262380 69192591 63555924 67236163 56442919 104886472 74879237 63643326 63374073 64660782 25938254 6891597 7699631 65002153 argininosuccinate_unc 6367936 2073600 1380193 11987610 11041116 12996190 23085639 22904691 26703897 13215877 3637387 2270577 30718672 22176188 24100439 28493561 20442931 22151625 23082350 21867232 6132610 3575038 33228756 10243550 3776136 20826475 10586459 11371448 N/F N/F N/F 77755175 55049043 49248429 63907645 46455646 55640560 48804722 54362007 N/F N/F N/F 51282309 51233828 33585469 17356929 14949318 54321088 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F L-ALANINE_13C3 1498837 378354 260019 6301931 6095993 6238993 4900537 4998093 4849659 1719129 355836 243681 4962192 5017976 5421291 4871081 5004786 5587424 4930581 4739126 6925516 6945025 5045832 5718388 6235263 5868019 5220025 6709254 N/F N/F N/F 24242732 22207085 18724791 21599346 23015353 20963359 23495515 19684442 27098868 19117623 15662044 22698739 21224201 8884054 2297050 2821278 21531872 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F H4PteGlu N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 2230077 697632 649026 5496120 5679912 5102555 6035929 6613851 6976156 2563931 767911 592075 8236043 7997602 6038982 8230183 6213857 6517780 4569872 4683248 6563313 3559037 7698089 5637600 3162813 5915608 7048159 4753769 N/F N/F N/F 45169526 37150768 109442553 42947439 46451379 36429572 33940920 34019709 109202612 97453146 87477524 54108425 51153307 19842161 8020457 7696530 54339647 cytidine 6808891 2335775 2111085 21229123 21969312 21861475 141831198 144397304 146617840 48599789 13845172 12559766 148361666 145800169 160578485 154170151 127589984 143332159 134281723 147814480 16279580 16542929 22016621 31918292 15830859 30352604 29681469 18457306 N/F N/F N/F 344988793 527501638 235725050 675095378 374864614 252176393 457765857 661743303 N/F N/F N/F 381826359 348611782 158663727 49169078 44119411 382504008 trans-urocanate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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_unc N/F N/F N/F N/F N/F 229992 N/F N/F 290143 N/F N/F N/F 282696 188574 277019 202526 300207 N/F N/F 156482 207063 264316 274230 470308 220012 N/F 446674 220997 N/F N/F 35106 3310933 2123262 2231259 2273368 2152632 2103195 2170163 1931579 398850 N/F N/F 2475950 2164658 745427 N/F N/F 2358278 citrulline 68527806 20532720 16397066 255326301 241761829 275171820 102966957 104765936 109972139 35585202 7284850 7364787 103562033 122149708 115841221 90102773 126415462 104842582 123504179 89079829 289657496 276916656 266395686 287114534 216246266 245860885 274139781 161936302 945935 N/F N/F 635817085 592583411 489585046 630877164 547645144 506013876 557323660 514607841 29554762 4825382 N/F 509412304 478956527 194327726 48857353 43316526 515974797 HYPOXANTHINE_13C5 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F L-TRYPTOPHAN_13C11 N/F N/F N/F N/F N/F N/F N/F N/F N/F 141909 N/F N/F 229898 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 601371 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F CMP N/F N/F N/F N/F N/F N/F 1205640 1144352 1260586 394351 107134 93558 900865 1242055 1470538 948086 1300108 1566628 1084458 1340062 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 736755 735064 1011924 307755 33950 22320 N/F 1108434 721038 1580445 612335 N/F 1914094 252865 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 411335 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 5439234 1554225 1182576 19720838 20826965 19143471 140937987 143718349 145816905 44367293 11304721 9108100 145269751 148416906 159356494 152224317 133908093 142561306 135754387 146575296 17225368 16514078 21417661 26530170 13815876 25844697 26163572 17762888 N/F N/F N/F 363261032 545170827 229307242 737135404 386651451 280173165 488525593 701885727 N/F N/F N/F 402309581 391880008 147945194 40983701 37531337 414224201 cysteic_acid N/F N/F N/F 81756 58283 N/F 1254972 1185626 1223951 518067 166799 116932 1109066 1334865 946267 1235198 1146141 1107182 1142606 1533898 74066 83655 55271 99824 135513 53494 50423 116875 27044 42669 70057 873224 1113252 N/F 1007059 514759 954559 862025 1601058 N/F N/F N/F 667897 690830 407238 153153 142134 637575 N-acetylphenylalanine 971589 232895 225429 3447143 3349832 3682306 668293 657929 596214 237196 N/F N/F 690957 755868 633014 577615 571084 672299 580176 529918 6348074 1996777 3369355 2674154 2945352 3332860 3110941 4246184 N/F N/F N/F 4461388 3627727 2487289 3977379 2680120 3389474 3107902 3204024 N/F N/F N/F 2942707 2807306 1071761 223663 242853 2931903 SODIUM PALMITATE_U-13C16 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F "ETHANOLAMINE_1,1,2,2-D4" N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F ornithine 41707473 14736213 10883593 65849732 71371938 88144341 55443224 57950924 68651938 45800598 12374773 6412347 70106035 50702145 71085108 51222723 54596690 68559199 69744858 56200988 53328160 44754692 84245615 106001533 60971449 54938390 141880072 77925997 N/F 263892 1789570 152800764 91530417 104508430 136167067 104438806 156751815 102009401 126071784 13377010 1929355 N/F 113419630 107881224 79932168 34018106 26749368 122491063 threonine 91458694 22887737 18774055 322340203 310969097 297625754 348622075 357955372 374645728 125793219 27480122 23573727 376883181 366329963 527873283 375560639 414811591 334128118 292558927 346958905 350468237 294399252 436603872 243829071 355397594 291031270 215775173 200247348 N/F N/F N/F 1429920197 979822866 1389434088 1157895853 1129675328 991043372 809425709 913834778 15900332 16397828 N/F 1035550858 1047519707 403179359 95469839 111824021 1036561427 guanosine 117432 N/F N/F 476094 675852 618618 6936229 6613373 6409881 2061095 552267 568132 6538928 6716877 10331746 3325528 5828055 9196889 7159895 5061129 421029 569924 827852 887573 664146 632593 493620 641000 N/F N/F N/F 3790758 5661861 5649898 7590854 5935264 3391194 7255818 8461911 N/F N/F N/F 5621358 5176410 2515352 657296 584932 5957245 ascorbate_unc N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 229380 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F glutamine 754046333 245127843 215397465 1973130520 1997158626 2137819307 1391470067 1350066918 1541056893 598292871 170266173 150663483 962520182 1636505911 1109582024 1852570144 1311900986 1049670809 1415680540 1779164406 1840554444 2096220388 2044353925 2154946330 2076456866 2103522217 2195352633 1938887121 N/F N/F N/F 6769284669 6778931417 5373822481 7626136611 6229706169 6301344375 6336982656 6686639055 50401321 6791673 4978225 6001288732 5854620264 2813233434 899183525 908639318 6119964973 kynurenine 2797552 1199289 1341138 7596999 6501634 7418840 12573518 11771596 12829489 6049659 1882700 1559637 7328261 12426860 6634012 13533627 14116988 12533612 10149574 23502572 5325304 6979294 7258978 3998277 11151154 12276064 6140037 13920032 N/F N/F N/F 37894086 47452442 14848428 57245670 29690968 62491803 39351039 82391258 N/F N/F N/F 33919111 31916308 18052470 5744681 5907876 33618913 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 N/F N/F N/F N/F N/F Kynurenic Acid 2685051 848619 779316 6195737 5473942 6985461 4409611 5010754 4422595 914564 317854 231234 3600778 5109917 4905711 4061130 4167616 4286545 4521396 4750466 6009923 4520821 8050345 5400173 7324029 5719372 6108315 7354888 N/F 465865 417435 3501369 4998954 5165318 3827430 5419114 6485678 5389207 7108375 N/F N/F N/F 5440323 5113260 4073149 1253428 811594 3983223 anserine 6178301 2288397 2165488 9549677 13850728 16341366 1557281 1618821 1847799 1256853 803299 513079 2124749 1314889 1443642 1352935 1924247 2000488 1902634 1141937 4834917 3147710 15268403 13316414 4183863 15693594 49651906 25324684 92175 N/F N/F 4182695 2760166 2518467 2948560 3572063 4773184 2888669 3074770 N/F N/F N/F 3225309 2887231 1580960 1299579 N/F 3202779 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 1-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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 2954398 N/F N/F 9231458 N/F 9676121 2385514 N/F N/F 8761352 N/F 9320903 5828838 10299081 N/F N/F 8668395 N/F N/F N/F N/F 2488083 1403533 N/F N/F N/F N/F N/F 5581785984 5232595647 3084525816 7094919977 4591888527 4597636144 4704807172 5482900829 N/F N/F N/F 4138384982 3999497531 N/F N/F N/F 4012741088 5-CH3-H4PteGlu N/F N/F N/F N/F 38210 N/F N/F 35492 36085 N/F N/F N/F N/F N/F N/F N/F 27609 52208 N/F N/F N/F N/F N/F N/F 125401 N/F 22488 N/F N/F N/F N/F 1048431 2266407 574933 1319134 420939 964991 966051 1239979 23814 21921 17538 286731 388552 496346 10558 30816 577272 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F L-TYROSINE_RING-13C6 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F hydroxyproline_gammaALA 2085279 462024 410344 4132403 4303191 4500553 12739281 12187180 12799159 5421929 1309585 1596450 11026819 14409681 12827549 11407068 14077379 12414544 14476920 13584465 4054269 4424388 4495011 3444770 4922783 4048026 5050966 4197933 N/F N/F N/F 25459069 27831040 20608657 27240267 24013994 23833741 23815808 26822814 173911 N/F N/F 22055674 22699108 10988880 3230138 3327709 22313323 arginine 861643649 429518039 256689435 1176681834 1204288092 1724003052 1581703972 1660213592 2375116041 1300259278 586204372 342514553 2553637368 1567681610 2275253952 1789508212 1421574997 1695566400 2158381611 1686420672 1410103459 1803418655 1767881083 549963793 1971989882 1331581713 745061897 1689001054 66040851 71886693 N/F 7949416952 5764227754 5419041843 7850009695 5189640596 6716030389 5549825745 7222770868 73803494 17910354 20081441 6025807390 5765923154 3604411133 1861671141 1689750203 6236145525 anthranilic_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 N/F N/F N/F N/F N/F proline-13C5-15N 99939611 31874138 29272399 294395270 292912870 300548779 269261551 274196866 271674063 100183869 28028657 25272947 283253175 281166882 293949581 269284276 292274516 272209280 283069848 271159492 307498271 305633415 300758142 295480870 306251359 285737137 301692953 304272282 N/F 345823 222095 1184084823 1262349738 1142340616 1122108785 1323477765 1214594362 1332877505 1162999251 993565749 823948417 740329766 1226222262 1178263561 512136391 155995231 156002733 1222583024 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 N/F N/F N/F N/F N/F sorbitol N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F succinyl-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 N/F N/F 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_15N5 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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-hydroxybutyric_acid 6127434 1898747 1728043 19402457 19158422 19814523 7669335 6793903 8480894 2551675 666834 661496 7734236 15615499 5581180 17452146 4646760 4300957 5470657 4243307 21260775 34132073 17162628 26303743 11659075 12372067 14501250 17514631 N/F N/F N/F 27623617 48478896 12344870 66983148 23922223 37809047 23503775 30483615 N/F N/F N/F 27582493 29786525 8588029 2649373 1820321 26528449 Glycerol 3-Phosphate 1705759 538328 489406 5533299 5998227 6330168 6500957 6287835 6552920 2393978 660968 611362 5705045 5980441 6538235 6852321 6868986 8210742 6093766 6653495 2273845 2202726 9357482 11084750 1596548 7833044 12175540 4357386 N/F N/F N/F 8391557 10053920 7892171 12784021 8994312 11776944 8164735 10652289 N/F N/F N/F 8273585 7829062 3053474 750107 690634 8281865 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 N/F N/F N/F N/F N/F serine 5812819 1259907 1306814 19949668 19139739 19942661 28859279 29939384 31172671 12532998 1916133 1907149 23184282 28711104 27718295 42131150 28528034 28334950 27637646 35285963 19323330 18752512 17418221 23884247 20318574 23513574 21210094 17656823 N/F N/F N/F 167257443 131581288 112476690 194753659 129709001 134410184 113521816 148042038 19554065 8338134 7315958 125072497 122358952 43612944 10412668 10997212 128893878 palmitate 75878744 18221872 16384895 305743220 300449459 312021706 25204812 23980188 22571680 8878355 N/F N/F 30925103 40644545 33931816 18613528 23780696 21121934 20607846 17555880 139848903 532963966 710635759 429655990 80445916 552862929 243745577 197329897 N/F N/F N/F 155869334 142082802 97187974 154918201 71905953 79131927 77657635 68446046 N/F N/F 2827271 95772041 99316688 40378122 13419041 15363548 111516786 glutamate 22279740 9758727 8789463 51443316 52584845 58385780 166689291 163304264 176123383 85652311 31087233 24895501 148359224 173804349 183215778 133672671 170918432 201541869 164163165 178844270 26626076 29747158 87108909 77160032 33118066 70012457 74942017 43861448 N/F 453629 569475 11085103 9111221 9047238 9101205 8516041 11423456 12785003 10402195 2371652 1635567 1590087 9130781 9757050 3861717 1885699 1642201 8912291 serotonin 17420042 5437788 5790326 35716984 37282695 45598697 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 46728205 72373583 32894724 21533581 51835603 23265919 18182996 46743110 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 76847308 N/F N/F N/F N/F N/F N/F N/F N/F Chenodeoxycholic 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 N/F N/F N/F N/F N/F Cys_Gly_Ell N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 291582 61046 61546 907134 964671 1095186 560669 485022 589599 153086 23283 20709 435378 485321 701660 478801 749257 733748 663353 513342 133567 216836 1737948 2667673 169090 901527 1539728 839638 N/F N/F N/F N/F N/F N/F N/F N/F 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 1223561942 363594756 354879350 3770710445 3828066184 3835495482 5883439769 5768745372 5751089023 2014677758 554795790 572196500 6719490709 6345425347 5694397251 7054398008 5813442411 5405521402 5231213015 4542553812 4226418195 3526602483 3529285872 4547599482 4351814634 2908851146 3697053785 4160698846 N/F N/F N/F 24924353686 20521580214 14915289459 25434272333 16061628403 18027458735 15579174674 17017231635 N/F 7208435 N/F 17714046365 17765788793 8085376168 2252810160 2209491730 17885788508 Glucose 6-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 377536 N/F 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" 2069098 842016 725479 4900428 4939791 5569398 5951510 5709180 6418154 3073205 942886 832656 6548456 5938739 6680762 5883265 6305094 6002440 6110329 6284924 5718623 6018220 4877751 4762116 5872278 4880916 5117331 5649431 N/F N/F N/F 23829001 22204819 17038765 21230870 21229927 20785147 20788054 20502877 10657642 9702227 9531091 19923555 19619396 8306488 2876333 2646937 21180721 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 N/F N/F N/F N/F N/F aspartate-13C6-15N4 2309855 1055080 826914 5288007 5225870 5690429 6329515 6157665 6994824 3279243 1104632 831803 6210776 6133175 6480705 6247456 6256035 6205023 6635571 6269593 6276559 6347871 4960998 4818585 6502123 4516047 4951083 5986308 N/F N/F N/F 19911054 18588470 14218627 16866858 17662575 17802044 16919416 18034532 10376913 9538165 8772354 16486420 16421009 8360032 3642680 3763543 17336570 aspartate 11445139 5240744 4237803 26673134 25761317 28492549 39693925 38500064 42340862 22380377 8028261 4847359 32967591 40338053 46685558 30389947 41087318 45158928 43256192 38814582 19447853 20475228 36005868 41292878 16193611 39657654 33443811 16038851 142418 1068549 N/F 4103028 3545634 2489413 3631843 3180477 4078997 4170085 3800176 2613310 1112809 1120504 3455242 3518765 2180903 1534820 N/F 3629469 lysine-13C6-15N2 9639756 3598221 2389508 19806768 20307958 25886820 18451074 18957211 23717020 9448867 3078024 1863146 23575257 19857226 25545464 18646976 19622696 18142489 24307806 19076415 20787123 26227349 25233121 22343579 25248304 18297446 25586412 25893689 N/F N/F N/F 129675816 128743873 98868586 119620190 126163429 122556505 124942131 118076165 80525618 96576501 89977183 116156252 114176257 45604145 15777729 13717285 111725457 propionylcarnitine 37653404 8504016 8881191 122623364 125060722 126794977 31340094 31042786 29989991 8730920 1682760 1298066 38170488 28374540 28863344 36728361 25066630 36494913 26856037 27643660 154628678 65466989 116376731 146353283 159558814 94792587 102918217 176729394 N/F 948941 N/F 184045087 108747593 87991371 160871079 94866542 162724239 95602303 110900821 N/F N/F N/F 112734770 116391497 44574701 11082807 10924146 120028707 formyl_methionine N/F N/F N/F N/F N/F N/F N/F N/F 40684 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 1256529 176803 N/F 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 N/F N/F N/F N/F N/F malonyl-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 N/F N/F 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 N/F N/F N/F N/F N/F 3-ureidopropionate N/F N/F 53719 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 162229 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 228666 N/F N/F 665531 852110 892950 368458 296882 432440 85779 N/F N/F 448125 458104 340786 186435 405935 403483 414697 639741 704404 511133 581994 624307 1024951 824601 1373035 1380705 N/F N/F N/F 185670 91424 99692 120124 192178 220976 240508 196749 N/F N/F N/F 26009 134821 47236 16424 17787 128207 N-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 N/F N/F N/F N/F N/F hypotaurine N/F N/F N/F N/F N/F N/F 709513 663314 612873 N/F N/F N/F 600050 740036 1109970 320566 873749 821849 556909 267297 N/F N/F N/F N/F N/F N/F 537159 N/F N/F N/F N/F N/F N/F N/F N/F N/F 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_13C2-15N 88753 10448 N/F 357400 371787 404218 324001 313827 187023 12606 N/F 16752 275375 361122 221178 190268 244561 226335 290678 299820 417079 408523 382283 257491 351373 422040 382486 429626 N/F N/F N/F 2901922 2459520 1868627 2591314 2768196 2346973 2671575 2343064 1760822 1180285 1069458 2325251 2280111 797125 127020 209758 2336882 taurine 227163232 121738410 105720462 456558153 462426874 502651991 319245002 315986108 333509205 162051911 86230614 82145007 300500349 357274883 354065302 288770908 315231459 350371304 304937857 341357093 311349003 374981098 677808966 653503086 255016000 550016922 689161290 418917926 2335839 3144130 4052987 269264307 208420200 168978117 268783916 134376978 209999221 138034429 176801204 N/F N/F N/F 178104174 174865008 82939569 31612438 31177107 181859471 Pipecolate 8456212 2290096 1801709 33511290 31888061 35535126 59992783 57493050 57417704 16798176 4616839 2974191 42980297 59904762 71047281 41639418 77636010 53151896 68583781 51643908 36339449 30284077 39384533 35171830 36825237 35469880 37078084 29706925 N/F N/F N/F 160072417 163795024 203315293 173361154 183957145 171013405 186378028 154132375 N/F N/F N/F 161742381 143264054 67758968 15552009 17402317 152695955 PteGlu N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 N/F N/F 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 568758 220653 113448 2298455 2231216 1739569 1695179 2271532 1707269 668616 147216 126749 2697162 2077427 2390388 2091187 1226897 1793302 1311076 1787501 2476394 1845638 3245410 1540172 795488 2374956 1694613 1547570 865137 693806 780825 19223142 9050964 45842997 9250959 9153429 13810187 5914789 4210955 N/F N/F N/F 12097927 12670411 5424778 942688 1045891 13454117 INDOLE-3-ACETIC ACID_PHENYL-13C6 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 N/F N/F 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_13C3 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F proline 308057564 95343961 90941337 968568709 948901361 973420073 2270275854 2296901059 2319935886 814449439 216932005 195152151 2436875320 2420739934 2236676966 2919896749 2108750234 2265928960 2135708223 2333948620 1281229898 777675964 956451148 889109387 942548207 1141102731 917148583 831784691 N/F 4334575 3176334 6744210355 5427940521 4526348898 7927029399 4461920067 5404470078 4137693025 5807203215 65001491 6923984 4367962 5166776625 5027301193 2151847384 554422055 565458446 5140986581 CREATININE_N-METHYL-D3 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 165782 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 3063731 830059 790992 7583565 8292336 9221095 1150083 1420646 1690985 760981 149258 156885 1366401 1384820 1686338 1833797 1686261 1564027 2000727 1041236 4900601 7372326 9644385 10553392 5308328 7286572 19391735 11088824 N/F N/F N/F 3900384 4446378 4414045 5809143 5321310 4020141 6079085 3932905 N/F N/F N/F 4872753 4445316 2158469 858598 789958 4585575 Alpha-Ketoglutarate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F uric acid 71054680 37394211 32314752 108431099 118673579 125929839 16187981 16355857 17071698 10571929 5500767 5020521 17152909 18626915 20188483 13709030 17926601 14562276 15122881 15367312 126797637 52295458 135219050 121720061 80570581 136471073 119355990 198301820 N/F N/F N/F 43326892 34958727 30054079 27634224 30324323 26238602 31096571 31510859 N/F N/F N/F 27951372 28830244 15508838 7311136 6708257 26410283 guanidinoacetate 9901115 2992297 2205376 27100531 28153837 32513210 21221717 19908626 22314001 8134094 2085515 1885736 26780454 16348821 21976480 23186165 17691739 21651627 17927454 21497154 21037989 20866776 37279668 32809764 32844346 22923717 38945404 49519292 397702 586157 503235 62580313 33313126 33701683 61050688 30019018 40448844 27067976 44066092 479434 N/F N/F 37201057 34426908 14833591 3720434 3986229 36680645 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 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 9100430 4443954 3208043 15308208 16520126 16873713 N/F N/F N/F N/F N/F N/F N/F N/F 2902128 N/F 3834778 N/F N/F N/F 20248878 15161839 14621591 15752326 17030453 13790035 14884208 25178188 N/F N/F N/F 27047073 23667760 25288370 19137975 27791957 29985648 24074376 18678564 N/F N/F N/F 23669799 21891526 11554779 4103112 5790866 20845067 Pantothenate 22724367 6499900 7957745 71015441 63160140 64190316 2065887560 2049211125 2067191823 777923430 221854035 218711515 2009724472 2883233832 2658506788 2279254570 1752507248 1761614450 1546233219 1980942788 65953870 52739251 89673673 101689319 37137241 63896588 59343543 50612798 4799263 5758497 5252744 10034443453 11569275408 9524718434 11985041263 7094728930 8117200471 7597317572 8300360093 N/F N/F N/F 8446823627 8331074162 3884161544 1193431756 1047611568 8856965479 hypoxanthine 557984428 212788670 202527794 1277794027 1290965552 1329800467 1681013520 1666540527 1641914419 771216227 269394187 268470825 1856166375 1414758873 2076187098 1285646405 1561983650 2090569217 1513694459 1432564218 514186228 833415361 2157399943 2299429625 695869129 1066728916 1446368200 1136930708 N/F N/F N/F 952799104 1386640343 857374411 1736944350 1194661355 863610795 1313141722 1696380144 14918848 14004366 10409939 1134688031 1091128558 690305895 300281629 281013633 1161141463 3-phosphoglycerate 7126712 1502352 1119540 19349371 22767176 26733907 11121782 11628673 14049684 4195757 614635 464492 10083284 14718833 12365162 7726727 13328477 11038067 13923742 15072641 7606228 7735102 45784002 36711893 6084967 33688218 50795142 21363069 N/F N/F N/F N/F N/F N/F 329875 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 N/F N/F N/F N/F N/F arginine-13C6-15N4 125086191 55290410 31851521 163836419 177561246 258518711 135850696 144101223 206089313 110986797 47505927 27837483 200205088 148831117 228199808 119538531 148025036 137106723 215390888 142429643 151489663 259709449 248117622 229070693 243906555 132932125 334366874 253476644 N/F N/F N/F 715249612 785144734 699464374 664291576 823502268 695254017 837556058 712600427 1133879826 1282644554 1217720647 741921032 710584282 422802556 232594126 210069939 768417782 Cholic acid 1235277 290211 201309 4414959 3825527 4088310 13792 21773 N/F N/F N/F N/F N/F 305853 12854 N/F 20823 N/F 26788 N/F 1132081 18559691 1049329 3448109 3510828 4422895 2673124 561099 N/F N/F N/F 28896 205563 N/F N/F N/F N/F N/F N/F N/F N/F N/F 36892 N/F N/F N/F N/F 29067 Succinylacetone N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F homocitrulline 2775831 764062 603224 7353374 6918400 6869406 8781718 8741408 9321966 2916698 644795 500647 6223339 12872287 9554263 10064613 7238394 6255863 7829155 7998456 6555634 8809065 7768606 10118382 7979221 5145282 6848523 7939124 N/F N/F N/F 30968353 55920727 34266591 57861125 30135152 30167839 27278790 35978760 N/F N/F N/F 37165844 28950338 15123907 3213741 3679976 35978429 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 13816262 4516178 4444596 41237043 40337622 40982520 114967802 110362955 110600683 42984877 12179923 13263817 105322160 104876328 160984826 60773024 106098172 148795305 119145217 96785631 9549232 7439124 62700711 115647313 18164931 32989074 28870259 33576123 N/F N/F N/F 24492100 28372348 26595363 32663677 28441493 22493819 32289284 39747313 N/F N/F N/F 26411911 25706451 14724340 4502583 4465035 27269664 Lythocholic 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 N/F N/F N/F N/F N/F GSH N/F N/F N/F N/F N/F N/F 5205672 4540205 4024163 1609925 243240 201955 N/F 7250904 1452838 6920757 4170347 514208 14513545 6983184 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 N/F N/F 16210664 16328852 17639065 5226314 1407472 1303279 13985258 16290208 18037814 14082452 19555122 18800512 15611606 18536105 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 888728 905052 1273718 813961 1071148 1148443 1503191 1274946 N/F N/F N/F 990309 913197 289900 34054 N/F 774409 C5 Carnitines 7060127 1848881 1708942 21353451 22941168 23655764 31805183 33004035 31228842 7917723 2134966 2068419 47988258 30898006 31362850 39674661 26033060 44111281 22335919 24084082 34712020 12491020 19988253 22770730 23212899 22882390 22330505 33908810 N/F N/F N/F 158357660 102090436 81131878 155186289 87692157 126517212 94704080 121061641 N/F N/F 105241 110338487 106404598 42750604 8545049 5142780 111758033 histidine-13C6-15N3 13437593 4006602 3297507 33690055 33038331 35763449 21811300 20697318 22286641 10758262 3334686 3071671 23814918 20429561 25084002 18301666 21242682 19769217 23301465 19858378 42153329 38591033 34052371 29577712 41869960 29465140 27466201 39311472 N/F 85949 35590 95949615 86263723 79326068 80663333 92079599 91396121 89982646 78900203 82469151 88280164 83552096 84404620 85459972 51713198 24159779 24021876 87316323 pseudouridine_unc 1978429 1043165 794264 4665643 4958508 4784305 16240654 15647657 17815625 9068780 3315615 3414925 16205879 21497676 17998152 14448879 20260255 17175604 19484738 16872795 5806631 5433439 6430227 7105448 5687685 4819788 4930674 6493621 N/F N/F N/F 44158187 45853224 34481223 35879390 42038419 33993346 47435180 35301775 N/F N/F N/F 37663238 34277445 16885008 8884753 9567915 38386140 acetylcarnitine 845004357 259634716 250908843 2651008443 2704275903 2728401890 762952943 754237301 750032435 249778168 67770183 70152875 838010607 829887572 685778204 898090042 711890282 813528159 661859024 774467998 2433372888 2125798002 3440447492 3533449530 2216983633 2789201127 2677439046 2652850045 186219 2149697 1591220 3213869670 2601422071 1875392306 3163996231 2129757970 2719407999 2094481842 2733896769 5651561 N/F 734312 2325151192 2307666174 1003217451 249494627 242991663 2331715435 O-phosphoethanolamine 872902 177756 171031 3498959 3632760 3790108 14843605 14214550 15306224 4672624 1098070 974235 13467668 15109746 16615205 13356958 14745983 15912744 14372220 15945021 2775866 2962695 4352544 4340354 2960399 3825798 5881437 3961021 N/F N/F N/F 7455294 7204283 6295608 7990000 7538527 8581494 7230648 7714093 N/F N/F N/F 6670117 6573224 2507900 510749 472472 6509994 phenylalanine 12598452 4281814 3873113 38048769 37882476 39726965 66935975 66794794 69760819 22643059 7004487 6709135 64507317 81250665 53152748 105374275 49961207 51838934 56964591 77018378 47318749 37602951 38272397 42754285 32394807 37887346 37920482 42903626 19454 107124 41634 257488501 229424373 139024949 296656771 146036338 175737758 158254016 219465156 8470215 7592871 7152013 178536335 179714748 69083288 17871025 17586694 186521944 uridine 298404 114969 N/F 930234 891788 1115734 7287042 7238445 8313561 2700008 1067312 1036965 6879195 8169230 5744372 9613399 6454012 5370377 8100229 8421386 724189 634158 870111 951020 1211442 495318 637173 1483071 N/F N/F N/F 7819364 13570292 4082865 17887599 7953178 5625967 14946604 18836908 N/F N/F N/F 9739796 8401276 4552391 1639705 1195768 9714096 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 N/F N/F N/F N/F N/F alanine 150068968 46599680 40089327 381443342 396853995 422849052 463457455 450180990 479725842 182677885 48461422 44416162 379627080 478472336 464467472 433511254 493393204 467423978 474289566 506782811 279577321 258849677 516534116 503709926 241184192 470814188 602993604 398382563 2362020 3067703 2646764 1056502904 1080863032 833009974 1152304354 994009222 1082241208 987237616 1143772928 16604479 5508316 4681469 946656785 948841824 425990120 128348948 133959462 955799752 Glycerophosphocholine 170315819 37222899 33679088 661907312 671226107 734149985 2033401235 1944846116 2177999173 620584868 131047885 118607134 1848060637 1847301709 2448022962 1733573613 2337744148 2299561540 1924465914 1884073212 1214747661 687248048 416902108 634034883 543500142 630589671 885695167 720150764 N/F N/F N/F 1138905192 971500607 942643762 1065291735 1171461086 1175418973 1187621360 1048719240 30228462 N/F N/F 997730609 969061546 329228896 71073000 63693175 1023413389 N-alpha-acetyllysine N/F N/F N/F 4702360 7069520 9538292 3491808 3423906 5295300 N/F N/F N/F 4009928 3409541 4935355 3906068 2723496 4453238 5066963 4050242 5750983 5941508 7076299 7989124 7581422 6159535 8660170 6838882 N/F N/F N/F 23565113 17330057 14962720 13786898 20020733 20326406 21476764 16824778 N/F N/F N/F 18922449 16062434 9081654 915926 N/F 20162079 Homocysteine sulfinic 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 N/F N/F N/F N/F N/F cystine 1657573 450522 353681 8883513 8555335 8828709 8413180 9006937 9008891 1730918 389637 339879 9012467 12093225 9954746 14179904 6372492 6835540 6077958 6974562 11237933 12170496 3051603 4885204 17224064 5003414 4613095 8292744 N/F N/F N/F 26362120 26454237 18290818 37373597 17895855 21170956 17849528 22882043 N/F N/F N/F 20616679 20556456 7933721 1444000 1185787 21408048 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 N/F N/F N/F N/F N/F glycerate 951782915 321945501 312195780 2623670518 2642231855 2775791885 2669296861 2735548949 2734579058 1034436199 318092375 300833735 2809047342 2699640926 2846076185 2585728840 2688147689 2678582054 2774739406 2703629293 2808354837 2805382925 2761442125 2712680758 2686562971 2636635269 2698657364 2742398015 2044788 4446118 4733808 9723782066 9321931115 7485890489 8709186991 9046423119 9177448121 8983771325 8931767335 4906304229 4343951756 4184801291 8460078669 8389998264 3699980980 1140555432 1107505631 9024002060 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F GSSG 4747080 1232950 1081307 14933059 16039909 18119945 19335965 20128539 22166192 6316590 1563360 1165655 17409512 22103345 23743493 15102193 22747782 21056887 23766405 20639122 8905886 6580019 24162493 31000402 7576886 13861402 34192962 24678518 N/F N/F N/F 2814041 3585299 2595382 2700205 2857845 3650694 3587692 2606233 N/F N/F N/F 2926716 2964819 770094 178189 119237 2598638 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 9544268 N/F N/F N/F N/F N/F 7355868 N/F N/F 4184491 3853184 8773040 8419150 N/F N/F N/F 11046437 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 4022880030 1236899826 1077068818 9837318663 10446423692 11153703075 9676979958 9174468275 9931393530 3877779450 1122359777 1044601489 7457837697 10098959371 10363934431 7773109968 10807383830 10110105839 10319714191 10314656249 4783221588 5928071839 15168363240 14523415374 4208755503 12254281493 18257669576 10302660620 89229076 109818533 107654609 21386412342 26167607333 20479477542 24862455744 24609908791 26319356629 24878196266 26817352623 72889404 21204709 21026467 22196279753 21897209129 9898843249 3160063521 3120177888 22368852778 leucine 49429458 15264444 14470490 157445621 161736369 161751918 294226498 293517956 299767046 95964291 26923645 23021161 244802651 316622043 195215640 482092365 248344197 256579022 243952800 343029088 197902272 137680699 132965752 168132996 133715711 186224420 150931052 155526141 N/F N/F N/F 1377443250 1155378098 685478286 1699599639 824677500 1046823684 865825593 1200829868 4966339 N/F N/F 961405135 875817923 294172838 83603538 72431335 948395491 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 N/F N/F N/F N/F N/F INDOLE-3-ACETIC ACID 436685 116714 35237 1530798 1480310 1549303 411721 480849 516859 101814 N/F N/F 411923 444095 514193 401372 400516 438104 451790 456112 2325920 2060244 1497795 1255909 1619869 912509 1249212 1119524 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 103344 58629 N/F PALMITATE_U-13C16 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 N/F N/F N/F N/F N/F citrate 295675442 48003733 33456964 775275154 801645143 1055549993 734505478 817660309 1101886377 338668328 45879376 24747453 897096654 871083961 1139801440 933727015 901791417 732960202 1062107047 711389804 826100684 1090354513 1070631510 797893499 977858635 779478131 988217119 971666709 8822311 7795864 4086309 2891066373 2964158330 2599091861 2927219044 2844266665 3055966221 2723437118 2864931679 95909689 45301207 84371351 2709765655 2578836925 1754187343 462121069 607411025 3767802507 fructose N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 1507161 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 460287 N/F FUMARIC ACID_13C4 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F GDP N/F N/F N/F N/F N/F N/F 51783 50653 53381 N/F N/F N/F 24000 58968 49585 57166 76816 N/F 115858 54185 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 1-phosphate_unc 635225 144035 132307 2426666 2406505 2608665 1020807 1059186 1085867 351893 15645 61778 705097 1338381 1010570 881753 1249279 1149164 1316548 1103645 1200497 1089572 2943473 5107179 2254589 2580977 2093812 3114105 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 143456 N/F N/F N/F N/F N/F N/F N/F N/F N/F GSSG-13C4_15N2 758045 104854 89489 2707598 2658401 2984765 2611009 2689713 2874809 810149 124122 87112 2733455 2656055 2758010 2640234 2635724 2355143 2922930 2439862 2546566 2814373 2935094 2603364 2983143 2761617 3126171 2899395 N/F N/F N/F 13133145 12078554 8929329 11594841 11383039 11701135 11810094 11458169 5714761 4818490 4541641 11199969 11700931 3386363 832073 771550 10731936 N-acetylaspartate 174516 N/F N/F 412439 640255 724805 1640012 1608100 1617023 536359 184216 119239 1472989 1789471 1349300 1409280 1394574 1422039 1628803 1755731 479527 339366 709784 123547 192607 816338 525141 467859 95996 172628 102682 12315910 11744204 8334094 12825956 9492071 8416508 12162019 11942358 N/F N/F N/F 10072744 9349628 3744321 1210964 1025197 11773671 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 N/F N/F N/F N/F N/F adenine N/F N/F N/F N/F 187896 168058 1135188 922443 1686296 877161 N/F N/F 907645 1409039 1153276 828731 1597851 1230145 875906 1635107 N/F N/F N/F N/F N/F N/F 181213 135241 N/F N/F N/F 3533138 6254328 3262645 12584223 3100696 4014910 5526149 6021969 3847069 215257 149359 5348876 5407758 2278765 1291016 1072077 5080011 glycine 921201 284659 258599 2707855 2663584 2876396 7719383 7653788 8247841 2880099 673041 584045 7919448 7225161 8505193 8861026 6681761 8276735 7006691 8231588 3098908 2822132 2742971 4090429 2551858 2745130 2775004 2580586 N/F 39053 N/F 10046940 8297392 6134808 10310028 7974619 8918890 7423241 8473770 4116615 2673436 1923247 7823149 7555512 2771012 652308 777905 7424080 isoleucine 41409773 10638318 10377251 150817797 159846740 160375420 224649951 240399981 248377839 72216734 18498276 15921263 225867015 266030445 227460085 310106266 233818748 222474285 231978305 236963662 209805788 161242327 156627922 175444420 142706797 176435112 163508229 141488007 N/F N/F N/F 809854690 634093773 590210716 919910105 643680173 774606722 686404531 782121064 4422486 N/F N/F 697203914 666464190 220786752 47880943 53466224 698790526 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F quinolinic_acid 425036 161670 108571 909949 914019 1054124 4207699 4365658 5379301 1887782 661120 601372 4548800 4148533 4467389 4330973 4977499 5152869 5165452 5262493 702081 699482 1023226 708698 681861 1081508 772001 1030558 N/F N/F N/F 16662534 14804247 11664107 15193787 15648451 18663789 16100144 21371098 N/F N/F N/F 14130185 13448219 8564604 2997747 3321831 14699519 Deoxycholic 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 N/F N/F N/F N/F N/F allantoin 341306 199129 167232 271104 690101 670022 306520 N/F 338971 135858 107066 96416 N/F 330453 413675 128075 99747 148117 482420 301793 751141 789000 868023 741616 854221 1034044 1321747 728858 59370 51015 73115 2194306 1676992 215053 1237018 905691 1198835 1501314 1617374 N/F N/F N/F 978697 871680 113941 51839 153306 650739 cysteine_unc N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F phosphocholine 27133556 7603557 7991006 93582919 98152476 112958380 758913939 731605465 838810794 219070278 56317668 47480854 642520843 876472304 923517953 618223930 764211278 832496075 734573160 805892977 50966451 46076059 149520455 145701040 45465174 119842220 215464082 101026640 483849 502627 184165 277499538 269869139 255436813 308156206 274879720 285260708 332667325 287087857 24160431 465143 430964 251946611 237277989 75866058 17654920 16860803 256078080 serine-13C3-15N 514196 96077 88577 2214928 2275992 2348627 1958456 1927643 2094899 535596 85770 65177 2152403 1890648 1870401 2060022 2053447 1962365 1977404 1756348 2426705 2517693 2117115 2163763 2209923 2119403 2225551 2196641 N/F N/F N/F 15962901 14588578 11731129 14127663 14626714 13683138 13646789 14461225 10266378 7415798 6140311 13414173 13175499 4105818 996931 1187273 13852537 valine-13C5-15N 10840153 3219498 3144764 35389023 35061480 38341882 34658378 33172750 34936869 11292616 3118554 2529165 34609557 34773655 37276868 34047512 37609977 33616244 34660485 35006406 38136258 36601151 35805151 37523691 34912234 36412982 38997500 35226314 N/F N/F N/F 136387953 142770020 132787932 132894794 145244902 138104471 141786988 135479300 127457664 94109173 82649918 141639850 138209074 55987308 14840483 15026173 135826943 isocitrate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F NICOTINAMIDE_13C6 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F CoA-Ellmans_unc N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F phosphoenolpyruvate 7150464 716585 608309 25553476 26939619 35572061 11801563 12600379 15991181 3724712 389168 277509 11962691 14861848 15158644 7896362 14750623 11551184 17786827 15196410 8991112 10387288 54911162 43064634 6850399 40971185 59951202 27008810 N/F N/F N/F 181243 318508 221654 198247 268161 332991 197791 152987 N/F N/F N/F 443017 251579 159691 N/F N/F 188067 "CITRIC ACID_1,5,6-CARBOXYL-13C3" N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 N/F N/F N/F N/F N/F tyrosine 41264530 10010865 9338118 119901138 115418640 128245426 220470434 237128262 242277456 90231082 21576268 18269007 240452933 279131249 213514280 345831642 190196266 197242437 199664339 221288526 150901440 110401716 112332259 147318706 104067436 111699248 123462866 124446078 N/F N/F N/F 783046728 693194662 491158698 910265630 475787417 533090960 490833383 549881992 60475730 50153687 43046622 568541225 560492352 270585256 83607013 83478953 581892783 N-acetylglutamate 1248211 468085 270962 3247383 3600673 4417099 2126089 2155812 2469706 1235316 255405 102705 2872052 2301203 3131242 2386272 3351777 2884405 3485200 2833236 3905262 2284173 4187666 4073015 5088147 3901766 4752443 4469775 485326 812104 695400 10799607 9335717 9041405 9864245 9412901 10108940 10128438 11283930 4969590 3191286 2032855 9759433 7138736 3501392 975689 833001 10027978 malate 247718755 135579178 101925734 401147328 406526607 467309831 197303237 188874108 218005488 125053704 67569154 47901924 205032517 203738398 203768220 200755866 178711608 173765229 220618300 204749513 219450369 194545232 781244403 560484739 181380156 553365666 550982081 389974501 2982233 6674601 5379898 276586221 292647504 220862997 315403706 243733870 234021944 246825436 273484898 101460317 93454706 92703490 243737682 247570863 132630702 65163957 64883513 236286012 orotate 5879060 1413819 1394280 8573731 8086670 8153976 33567783 32409157 32355007 20892075 7773378 6625282 38822549 40766509 32672627 28613566 36898730 33341237 37914463 24358850 9307265 7414567 10008110 9661891 6863504 7082936 6973276 7659197 N/F N/F 852557 22051677 22996993 21221466 25347868 18508909 23653341 17964276 20949343 1493665 1710403 1768742 20072890 19963145 16920616 10151194 9483016 20236609 2-oxoadipate 345317 42289 112639 1080318 1261252 1284650 1352445 1144857 1121677 404113 N/F N/F 1117400 1225070 1174598 1040286 1300780 1078915 937145 1139326 1270595 1356895 1243536 1261547 1371689 1166832 1286669 1075250 N/F N/F N/F 4018316 5119321 3090985 4661599 4505808 5043207 4668228 4524153 1742927 1275254 1512776 4204086 3920491 1049706 373350 476918 4024077 guanine N/F N/F N/F 403959 458188 514557 27908557 26218975 27937831 11683652 3893876 3710277 30986944 27434930 22694152 37174521 28147222 23798921 36250779 35681872 344786 377605 521201 813312 494701 451177 463892 749513 N/F N/F N/F 88810971 128101930 61677970 167324794 106705272 68693567 125989950 163831544 186152 258005 195957 103416943 98329823 58571053 24198229 22120525 107888744 histidine 333846931 139705696 120521466 688364238 684185397 737075053 819950796 755353706 838396362 547651457 190048252 153371054 499339784 851668471 424785649 1278860928 708717154 585025628 725002708 1068857112 783905956 744006123 467251904 705633318 933441065 686953104 652767963 738748926 34213762 40637573 43488150 2730259998 2239658724 1806132963 3325411725 2097762857 2130441937 2077097531 2541675506 60876660 32851094 30241784 2181125162 2208329620 1527835350 776978564 706998505 2308248712 N-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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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-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 18767976 N/F N/F N/F N/F N/F N/F N/F N/F S-CARBOXYMETHYLCYSTEINE N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 13620306 4663224 4643274 37336472 36866904 36582649 96073570 99941975 102022483 42726886 13187190 11427721 120333493 106004768 96626862 126290994 90598118 112293898 71141098 69228187 52472384 18169237 50711848 33468657 20519674 46212293 43082388 25326479 N/F N/F N/F 531359000 320486803 1052128070 499101719 403544609 432417865 326002999 369919357 N/F N/F N/F 454048372 409183302 184547100 64386988 59590128 450756604 xanthine 96158470 43982110 42595577 143751970 147891126 154667574 26157821 25935058 26307702 18064083 7362066 7576953 24766206 28632087 33095003 20852533 24623672 30176384 24223790 27463367 89465621 88572136 225988462 194609433 77257920 179090114 191053672 135260873 N/F N/F N/F 2792691 3959862 2611816 4838199 3188190 2534772 4199155 5311565 N/F N/F N/F 3230061 3068985 2567332 2188397 1665467 3383531 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 N/F N/F N/F N/F N/F tryptamine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 20101338 4348109 6061313 62433477 70843401 68788227 54644392 50025743 46671853 16677918 5804627 3581846 42029518 55658373 51944781 43672359 57160398 52716925 59978633 48623487 77434079 62707202 59044597 64492712 70375678 63897391 75679811 70815613 N/F N/F N/F 238432129 218708462 151645187 237598037 191075118 217631128 208863942 220074642 N/F N/F N/F 185621241 185679704 82864937 21343396 22283793 186103615 xanthosine 1230245 458671 519599 2712871 3241684 3318764 378001 202046 326636 102806 82154 20934 344342 327349 408088 348104 247374 307985 441619 413377 2079412 1408387 4135000 4699228 1329242 3049196 3836892 6511665 N/F N/F N/F 698985 1090506 845531 1228407 647563 575818 965973 756247 234120 78273 123769 685391 760749 360795 184486 186786 1133806 Cys_Ell N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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-hydroxybutyric_acid 2245028 640323 630676 5698154 6592957 7003286 5681861 3885270 6064588 2577998 633983 561371 6145531 6432067 5316099 9273194 5289208 3164928 4175726 3478215 9282469 5958310 6490849 11938957 4251268 3789213 5464137 5861938 N/F N/F N/F 23377849 27196695 16310645 27452766 16709107 18606039 8296351 13403753 N/F N/F N/F 13969047 15785416 7583741 1479381 1586727 16886079 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 N/F N/F N/F N/F N/F L-LEUCINE_13C6 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F carnitine 758793413 229683935 214321048 2193209290 2152052621 2221155974 2877447811 2963665224 2910505192 992725738 273972931 267578999 3251969037 2993575262 3000265489 3194874338 2625494829 3221960967 2488370861 2684976953 2162274632 1819748289 2276904747 2636976947 1848501575 2126691273 2260678659 2159034906 N/F N/F 1829029 11340812878 9805133461 7176357496 12258611965 7300158936 9842473616 7026257632 9569277144 7115901 N/F 875067 8313896682 8283226653 3895466511 1043639091 1001636339 8569482219 alpha-keto-isovalerate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 5104544 2208774 15410112 3498571 2877964 3706443 2749193 4682715 N/F N/F N/F 4354985 5066738 2416418 406653 400844 4424509 uracil 2863002 725660 782575 13184668 13158433 15474788 24536873 25734962 26386645 8242463 2148993 1817913 20151163 27652215 20126525 32781168 24839237 21108527 26141064 32622765 6867042 7515142 20926157 17683229 9192170 16685954 21642569 17172124 N/F N/F N/F 22219028 47400461 10269056 67082880 32453713 19554071 39700342 62208726 N/F N/F N/F 32023680 32520471 14037654 2199172 2642237 29659814 lysine 222811624 87453912 59403390 440406630 456981854 558116505 653013029 682481509 833253037 339886934 119572175 79205713 880733504 691093394 838574288 784336971 634013392 647893232 721124980 648819062 485620980 483915603 619557580 419382369 587824844 430571896 613428174 505608088 N/F 1311658 N/F 4385074731 3212168851 2657559499 4271550540 2714862015 3252127455 2491270952 3256304570 5213302 3754787 2367329 2910676448 2877171217 1243557554 404242666 370361723 2855865825 dCytidine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 34265 N/F 3756 177842 212407 307994 115972 157585 164819 18131 3219 N/F 134026 142759 171766 70361 172265 145683 211650 180021 118447 89768 327456 267691 168819 318109 358729 367719 N/F N/F N/F N/F N/F N/F N/F N/F 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 N/F N/F N/F N/F N/F 924129 782958 827538 299434 47190 N/F 815504 1198249 768864 896017 756438 633774 1296911 1094821 N/F N/F N/F 225402 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 N/F 1397790 1520326 1960545 573379 60123 21681 461294 2311908 2376878 2807859 1504132 288073 4825745 1019320 N/F N/F N/F 415108 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F leucine-13C6-15N 19465478 6740473 6357293 48725781 50190458 55788654 54451778 53196574 53657024 20110617 6586184 5898100 53199850 54878891 51796134 53594433 55411797 45891798 51158845 67602569 54645788 53553388 47632907 53356761 50664913 53423693 48188202 56080749 N/F N/F N/F 247017375 281337837 193138551 255821145 247064523 214991555 236321687 247040733 212183739 181616650 150073865 218467035 204887603 71009540 26924470 23753683 230914490 Ribose_Ribulose 5-phosphate_3Me-Lys 2180522 530748 468041 7267214 7801178 8953136 2426880 2333440 2845118 744305 109646 122003 1690101 2487387 4380184 1700752 2634168 2450383 2770966 2910533 1443150 2168498 10495720 22591865 1714648 6040318 15774161 6594767 N/F N/F N/F N/F N/F N/F N/F N/F 123927 196144 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F "5,10-CH=H4PteGlu" N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 N/F N/F N/F N/F N/F adenosine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F tryptophan 110861635 36657738 33964135 322633749 313762574 322491035 223002998 218003716 231451789 89932541 26334716 23379606 184083267 245714128 213495287 245553355 232658272 210467172 228587432 262831576 457519502 347295717 313841534 306592325 279817092 277610433 277603797 244651177 37017 N/F N/F 678440359 730385483 614824052 811800080 681184204 715552516 701407725 841198859 74346868 66673836 59003660 646485616 611949603 226849591 77278576 71769503 654301078 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 N/F N/F 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 46762683 48540235 47593302 13778061 4179769 3544808 33933329 45467028 66087748 55762925 54038432 44777246 36209334 42497007 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 288641053 353173542 588582402 412248297 363280222 401490809 302515311 293546784 10222532 10462881 4937339 361966708 380837269 175796887 44605646 46253738 340154628 dCTP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N-acetylglutamine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name "1,4-BUTANEDIAMINE" L-PHENYLALANINE_RING-13C6 dTTP Isoleucine-13C6-15N GAR Coenzyme A asymmetric dimethylarginine "2,3-BPG_unc" MTX niacinamide 2-hydroxyglutarate indolelactate THYMINE GSH_Ellmans cystine-13C6-15N2 phenylalanine-13C9-15N GMP "5,10-CH2-H4PteGlu" lactic_acid UDP-GlcNAc "1,4-BUTANEDIAMINE_13C4" HIAA creatinine Butyrylcarnitine "THYMINE_1,3-15N2" erythrose_4-phosphate_unc NADP GTP N-acetylalanine ADP-ribose valine S-Adenosyl-L-Homocysteine tyrosine-13C9-15N 2-oxobutyric_acid_unc phosphocreatine H2PteGlu Alpha-Lipoic Acid_unc succinate Ureidosuccinic_acid Methionine sulfoxide dTMP Riboflavin amidoadipate pyruvate dihydroorotate cis-aconitate 5_10-CHO-H4PteGlu biotin asparagine F6P_G1P Acetyl CoA Itaconic Acid S-Adenosyl-L-methionine 4-Hydroxyphenylpyruvic acid "ALPHA-KETOGLUTARIC ACID_1,2,3,4- 13C4" Nicotinic Acid AMP CTP homocysteic_acid alanine-13C3-15N thymidine 3-hydroxyisobutyric_acid threonine-13C4-15N argininosuccinate_unc dihydroxyacetone_phosphate L-ALANINE_13C3 UDP H4PteGlu methionine-13C5-15N cytidine trans-urocanate saccharopine_unc citrulline HYPOXANTHINE_13C5 L-TRYPTOPHAN_13C11 CMP ATP AICAR fumarate cytosine cysteic_acid N-acetylphenylalanine SODIUM PALMITATE_U-13C16 cAMP "ETHANOLAMINE_1,1,2,2-D4" ornithine threonine guanosine ascorbate_unc "Fructose 1,6-bisphosphate" glutamine kynurenine dUMP Kynurenic Acid anserine gamma-aminobutyric_acid 1-methylnicotinamide choline 5-CH3-H4PteGlu thiamine L-TYROSINE_RING-13C6 hydroxyproline_gammaALA arginine anthranilic_acid proline-13C5-15N N-acetylcysteine sorbitol succinyl-CoA GUANOSINE_15N5 3-hydroxybutyric_acid Glycerol 3-Phosphate FAD serine palmitate glutamate serotonin Chenodeoxycholic acid Cys_Gly_Ell CDP-choline Sedoheptulose-7-phosphate betaine Glucose 6-phosphate "glutamate-13C5,15N" folic_acid aspartate-13C6-15N4 aspartate lysine-13C6-15N2 propionylcarnitine formyl_methionine Phenylacetyl glutamine malonyl-CoA cysteine_13C3_15N1 3-ureidopropionate homocysteine gamma-glutamyl-alanine cystathionine N-acetylglycine hypotaurine glycine_13C2-15N taurine Pipecolate PteGlu UTP 3-methyl-2-oxopentanoic_acid INDOLE-3-ACETIC ACID_PHENYL-13C6 CDP PYRUVATE_13C3 proline CREATININE_N-METHYL-D3 carnosine Alpha-Ketoglutarate uric acid guanidinoacetate cysteine-glycine Pyridoxine glucose Pantothenate hypoxanthine 3-phosphoglycerate mannose arginine-13C6-15N4 Cholic acid Succinylacetone ADP homocitrulline GSH_13C2-15N-Ellmans inosine Lythocholic acid GSH UMP C5 Carnitines histidine-13C6-15N3 pseudouridine_unc acetylcarnitine O-phosphoethanolamine phenylalanine uridine p-aminobenzoate alanine Glycerophosphocholine N-alpha-acetyllysine Homocysteine sulfinic acid cystine sarcosine glycerate PRPP GSSG beta-alanine acetoacetate creatine leucine glyceraldehyde_3-phosphate INDOLE-3-ACETIC ACID PALMITATE_U-13C16 Picolinate citrate fructose FUMARIC ACID_13C4 GDP Ribose 1-phosphate_unc GSSG-13C4_15N2 N-acetylaspartate myo-inositol adenine glycine isoleucine methylthioadenosine quinolinic_acid Deoxycholic acid allantoin cysteine_unc phosphocholine serine-13C3-15N valine-13C5-15N isocitrate NICOTINAMIDE_13C6 CoA-Ellmans_unc phosphoenolpyruvate "CITRIC ACID_1,5,6-CARBOXYL-13C3" GSH-13C2_15N tyrosine N-acetylglutamate malate orotate 2-oxoadipate guanine histidine N-acetylserine 2-aminobutyric_acid S-CARBOXYMETHYLCYSTEINE methionine xanthine dATP tryptamine dimethylglicine xanthosine Cys_Ell 2-hydroxybutyric_acid phosphoserine L-LEUCINE_13C6 carnitine alpha-keto-isovalerate uracil lysine dCytidine 6-phosphogluconate IMP NAD+ N-acetylmethionine NADH leucine-13C6-15N Ribose_Ribulose 5-phosphate_3Me-Lys "5,10-CH=H4PteGlu" N-acetylornithine adenosine tryptophan NADPH Pyridoxal dCTP N-acetylglutamine METABOLITES_END #END