#METABOLOMICS WORKBENCH boryana_ptrva_20240110_202858 DATATRACK_ID:4564 STUDY_ID:ST003072 ANALYSIS_ID:AN005030 PROJECT_ID:PR001914 VERSION 1 CREATED_ON February 9, 2024, 10:59 am #PROJECT PR:PROJECT_TITLE Optimized Mass Spectrometry Detection of Thyroid Hormones and Polar Metabolites PR:PROJECT_TITLE in Rodent Cerebrospinal Fluid PR:PROJECT_SUMMARY Thyroid hormones (TH) are required for brain development and function. PR:PROJECT_SUMMARY Cerebrospinal fluid (CSF), which bathes the brain and spinal cord, contains TH PR:PROJECT_SUMMARY as free hormone, or as bound to transthyretin (TTR). Tight TH level regulation PR:PROJECT_SUMMARY in the central nervous system is essential for de-velopmental gene expression PR:PROJECT_SUMMARY that governs neurogenesis, myelination, and synaptogenesis. This integrated PR:PROJECT_SUMMARY function of TH highlights the importance of developing precise and reliable PR:PROJECT_SUMMARY methods for assessing TH levels in CSF. We report an optimized liquid PR:PROJECT_SUMMARY chromatography-mass spectrome-try (LC-MS) based method to measure TH in rodent PR:PROJECT_SUMMARY CSF and serum, applicable to both fresh and frozen samples. Using this new PR:PROJECT_SUMMARY method, we find distinct differences in CSF TH in pregnant dams vs. non-pregnant PR:PROJECT_SUMMARY adults and in embryonic vs. adult CSF. Further, targeted LC-MS metabolic PR:PROJECT_SUMMARY pro-filing uncovers distinct central carbon metabolism in the CSF of these PR:PROJECT_SUMMARY populations. TH detection and metabolite profiling of related metabolic pathways PR:PROJECT_SUMMARY open new avenues of rigorous research into CSF TH and will inform future studies PR:PROJECT_SUMMARY on metabolic alterations in CSF during normal de-velopment. PR:INSTITUTE Boston Childrens Hospital PR:DEPARTMENT Pathology PR:LABORATORY Kanarek Lab PR:LAST_NAME Petrova PR:FIRST_NAME Boryana PR:ADDRESS 300 Longwood Av PR:EMAIL boryana.petrova@childrens.harvard.edu PR:PHONE 6173557433 #STUDY ST:STUDY_TITLE Investigation of polar metabolites by targeted LC-MS analysis from mouse adult ST:STUDY_TITLE or embryonic CSF and from adult serum. ST:STUDY_SUMMARY To maximize discovery from samples with limited amounts, we optimized a method ST:STUDY_SUMMARY to detect the thyroid hormones ( 3,5,3’-L-triiodothyronine (T3) and ST:STUDY_SUMMARY 3,5,3’5’-L-tetraiodothyronine (T4)) as well as polar metabolites from ST:STUDY_SUMMARY central carbon metabolism from mouse adult or embryonic CSF and from adult mouse ST:STUDY_SUMMARY serum. Samples were ran on reverse phase and HILIC chromatography respectively. ST:STUDY_SUMMARY For polar metabolite analysis, we employed targeted metabolomics profiling of a ST:STUDY_SUMMARY panel of 200 compounds. We interrogated relative changes between fresh and ST:STUDY_SUMMARY frozen adult (male or female) CSF compared to fresh and frozen embryonic CSF. ST:STUDY_SUMMARY This data presents results from polar HILIC chromatography ST:INSTITUTE Boston Childrens Hospital ST:DEPARTMENT Pathology ST:LABORATORY Kanarek Lab ST:LAST_NAME Petrova ST:FIRST_NAME Boryana ST:ADDRESS 300 Longwood Av ST:EMAIL boryana.petrova@childrens.harvard.edu ST:PHONE 617 ST:NUM_GROUPS 7 ST:TOTAL_SUBJECTS 19 ST:NUM_MALES 8 ST:NUM_FEMALES 6 ST:STUDY_COMMENTS embryos also investigated. samples split for fresh and frozen conditions #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 - RF377 Sample type:Mock | Storage condition:Frozen | Sex:Male Combined label=Mock-Frozen Male; Genotype=wild type; RAW_FILE_NAME=20230303_QEF1_HILIC_T3T4Embryo_RF377 SUBJECT_SAMPLE_FACTORS - RF378 Sample type:Mock | Storage condition:Frozen | Sex:Female Combined label=Mock Frozen-Famale; Genotype=wild type; RAW_FILE_NAME=20230303_QEF1_HILIC_T3T4Embryo_RF378 SUBJECT_SAMPLE_FACTORS - RF379 Sample type:Mock | Storage condition:Frozen | Sex:Embryo Combined label=Mock-Frozen-Embryo; Genotype=wild type; RAW_FILE_NAME=20230303_QEF1_HILIC_T3T4Embryo_RF379 SUBJECT_SAMPLE_FACTORS - RF380 Sample type:Mock | Storage condition:Fresh | Sex:Male Combined label=Mock-Fresh-Male; Genotype=wild type; RAW_FILE_NAME=20230303_QEF1_HILIC_T3T4Embryo_RF380 SUBJECT_SAMPLE_FACTORS - RF381 Sample type:Mock | Storage condition:Fresh | Sex:Female Combined label=Mock-Fresh-Female; Genotype=wild type; RAW_FILE_NAME=20230303_QEF1_HILIC_T3T4Embryo_RF381 SUBJECT_SAMPLE_FACTORS - RF382 Sample type:Mock | Storage condition:Fresh | Sex:Embryo Combined label=Mock-Fresh-Embryo; Genotype=wild type; RAW_FILE_NAME=20230303_QEF1_HILIC_T3T4Embryo_RF382 SUBJECT_SAMPLE_FACTORS - RF383 Sample type:Adult CSF | Storage condition:Frozen | Sex:Male Combined label=Male-Frozen-1; Genotype=wild type; RAW_FILE_NAME=20230303_QEF1_HILIC_T3T4Embryo_RF383 SUBJECT_SAMPLE_FACTORS - RF384 Sample type:Adult CSF | Storage condition:Frozen | Sex:Male Combined label=Male Frozen 3; Genotype=wild type; RAW_FILE_NAME=20230303_QEF1_HILIC_T3T4Embryo_RF384 SUBJECT_SAMPLE_FACTORS - RF385 Sample type:Adult CSF | Storage condition:Frozen | Sex:Male Combined label=Male-Frozen-4; Genotype=wild type; RAW_FILE_NAME=20230303_QEF1_HILIC_T3T4Embryo_RF385 SUBJECT_SAMPLE_FACTORS - RF386 Sample type:Adult CSF | Storage condition:Frozen | Sex:Male Combined label=Male-Frozen-6 (small pellet); Genotype=wild type; RAW_FILE_NAME=20230303_QEF1_HILIC_T3T4Embryo_RF386 SUBJECT_SAMPLE_FACTORS - RF387 Sample type:Adult CSF | Storage condition:Frozen | Sex:Female Combined label=Female-Frozen-1; Genotype=wild type; RAW_FILE_NAME=20230303_QEF1_HILIC_T3T4Embryo_RF387 SUBJECT_SAMPLE_FACTORS - RF388 Sample type:Adult CSF | Storage condition:Frozen | Sex:Female Combined label=Female-Frozen-2; Genotype=wild type; RAW_FILE_NAME=20230303_QEF1_HILIC_T3T4Embryo_RF388 SUBJECT_SAMPLE_FACTORS - RF389 Sample type:Adult CSF | Storage condition:Frozen | Sex:Female Combined label=Frmale-Frozen-3; Genotype=wild type; RAW_FILE_NAME=20230303_QEF1_HILIC_T3T4Embryo_RF389 SUBJECT_SAMPLE_FACTORS - RF390 Sample type:Adult CSF | Storage condition:Frozen | Sex:Female Combined label=Female-Frozen-4; Genotype=wild type; RAW_FILE_NAME=20230303_QEF1_HILIC_T3T4Embryo_RF390 SUBJECT_SAMPLE_FACTORS - RF391 Sample type:Embryonic CSF | Storage condition:Frozen | Sex:Embryo Combined label=Embryo-Frozen-1; Genotype=wild type; RAW_FILE_NAME=20230303_QEF1_HILIC_T3T4Embryo_RF391 SUBJECT_SAMPLE_FACTORS - RF392 Sample type:Embryonic CSF | Storage condition:Frozen | Sex:Embryo Combined label=Embryo-Frozen-2; Genotype=wild type; RAW_FILE_NAME=20230303_QEF1_HILIC_T3T4Embryo_RF392 SUBJECT_SAMPLE_FACTORS - RF393 Sample type:Embryonic CSF | Storage condition:Frozen | Sex:Embryo Combined label=Embryo-Frozen-3; Genotype=wild type; RAW_FILE_NAME=20230303_QEF1_HILIC_T3T4Embryo_RF393 SUBJECT_SAMPLE_FACTORS - RF394 Sample type:Embryonic CSF | Storage condition:Frozen | Sex:Embryo Combined label=Embryo-Frozen-4; Genotype=wild type; RAW_FILE_NAME=20230303_QEF1_HILIC_T3T4Embryo_RF394 SUBJECT_SAMPLE_FACTORS - RF395 Sample type:Embryonic CSF | Storage condition:Frozen | Sex:Embryo Combined label=Embryo-Frozen-5; Genotype=wild type; RAW_FILE_NAME=20230303_QEF1_HILIC_T3T4Embryo_RF395 SUBJECT_SAMPLE_FACTORS - RF396 Sample type:Adult CSF | Storage condition:Fresh | Sex:Male Combined label=Male-Fresh-1+4+6; Genotype=wild type; RAW_FILE_NAME=20230303_QEF1_HILIC_T3T4Embryo_RF396 SUBJECT_SAMPLE_FACTORS - RF397 Sample type:Adult CSF | Storage condition:Fresh | Sex:Male Combined label=Male-Fresh-2; Genotype=wild type; RAW_FILE_NAME=20230303_QEF1_HILIC_T3T4Embryo_RF397 SUBJECT_SAMPLE_FACTORS - RF398 Sample type:Adult CSF | Storage condition:Fresh | Sex:Male Combined label=Male-Fresh-5; Genotype=wild type; RAW_FILE_NAME=20230303_QEF1_HILIC_T3T4Embryo_RF398 SUBJECT_SAMPLE_FACTORS - RF399 Sample type:Adult CSF | Storage condition:Fresh | Sex:Male Combined label=Male-Fresh-8; Genotype=wild type; RAW_FILE_NAME=20230303_QEF1_HILIC_T3T4Embryo_RF399 SUBJECT_SAMPLE_FACTORS - RF400 Sample type:Adult CSF | Storage condition:Fresh | Sex:Female Combined label=Femal-Fresh-4; Genotype=wild type; RAW_FILE_NAME=20230303_QEF1_HILIC_T3T4Embryo_RF400 SUBJECT_SAMPLE_FACTORS - RF401 Sample type:Adult CSF | Storage condition:Fresh | Sex:Female Combined label=Female-Fresh-5; Genotype=wild type; RAW_FILE_NAME=20230303_QEF1_HILIC_T3T4Embryo_RF401 SUBJECT_SAMPLE_FACTORS - RF402 Sample type:Adult CSF | Storage condition:Fresh | Sex:Female Combined label=Female-Fresh-6; Genotype=wild type; RAW_FILE_NAME=20230303_QEF1_HILIC_T3T4Embryo_RF402 SUBJECT_SAMPLE_FACTORS - RF403 Sample type:Adult CSF | Storage condition:Fresh | Sex:Female Combined label=Female-Fresh-1 (small pellet); Genotype=wild type; RAW_FILE_NAME=20230303_QEF1_HILIC_T3T4Embryo_RF403 SUBJECT_SAMPLE_FACTORS - RF404 Sample type:Embryonic CSF | Storage condition:Fresh | Sex:Embryo Combined label=Embryo-Fresh-1; Genotype=wild type; RAW_FILE_NAME=20230303_QEF1_HILIC_T3T4Embryo_RF404 SUBJECT_SAMPLE_FACTORS - RF405 Sample type:Embryonic CSF | Storage condition:Fresh | Sex:Embryo Combined label=Embryo-Fresh-2; Genotype=wild type; RAW_FILE_NAME=20230303_QEF1_HILIC_T3T4Embryo_RF405 SUBJECT_SAMPLE_FACTORS - RF406 Sample type:Embryonic CSF | Storage condition:Fresh | Sex:Embryo Combined label=Embryo-Fresh-3; Genotype=wild type; RAW_FILE_NAME=20230303_QEF1_HILIC_T3T4Embryo_RF406 SUBJECT_SAMPLE_FACTORS - RF407 Sample type:Embryonic CSF | Storage condition:Fresh | Sex:Embryo Combined label=Embryo-Fresh-4; Genotype=wild type; RAW_FILE_NAME=20230303_QEF1_HILIC_T3T4Embryo_RF407 SUBJECT_SAMPLE_FACTORS - RF408 Sample type:Embryonic CSF | Storage condition:Fresh | Sex:Embryo Combined label=Embryo-Fresh-5; Genotype=wild type; RAW_FILE_NAME=20230303_QEF1_HILIC_T3T4Embryo_RF408 SUBJECT_SAMPLE_FACTORS - RF409 Sample type:Serum | Storage condition:Frozen | Sex:Male Combined label=Male-1-Serum-Frozen; Genotype=wild type; RAW_FILE_NAME=20230303_QEF1_HILIC_T3T4Embryo_RF409 SUBJECT_SAMPLE_FACTORS - RF410 Sample type:Serum | Storage condition:Frozen | Sex:Male Combined label=Male-2-Serum-Frozen; Genotype=wild type; RAW_FILE_NAME=20230303_QEF1_HILIC_T3T4Embryo_RF410 SUBJECT_SAMPLE_FACTORS - RF411 Sample type:Serum | Storage condition:Fresh | Sex:Male Combined label=Male-1-Serum-Fresh; Genotype=wild type; RAW_FILE_NAME=20230303_QEF1_HILIC_T3T4Embryo_RF411 SUBJECT_SAMPLE_FACTORS - RF412 Sample type:Serum | Storage condition:Fresh | Sex:Male Combined label=Male-2-Serum-Fresh; Genotype=wild type; RAW_FILE_NAME=20230303_QEF1_HILIC_T3T4Embryo_RF412 #COLLECTION CO:COLLECTION_SUMMARY Animals The Boston Children’s Hospital IACUC approved all experiments CO:COLLECTION_SUMMARY involving mice in this study. Adult CD-1 male and female mice and pregnant CD-1 CO:COLLECTION_SUMMARY dams were obtained from Charles River Laboratories. Sprague Dawley rats were CO:COLLECTION_SUMMARY purchased from Charles River Laboratories. Animals were housed in a temperature- CO:COLLECTION_SUMMARY and humidity-controlled room (70 ± 3 °F, 35–70% humidity) on a 12 h CO:COLLECTION_SUMMARY light/12 h dark cycle (7 a.m. on 7 p.m. off) and had free access to food and CO:COLLECTION_SUMMARY water. All animals younger than postnatal day 10 were al-located into groups CO:COLLECTION_SUMMARY based solely on the gestational age without respect to sex (both males and CO:COLLECTION_SUMMARY females were included). For studies involving rodents older than 10 days, sex CO:COLLECTION_SUMMARY was treated as a variable. Serum and CSF collection CSF was collected from the CO:COLLECTION_SUMMARY cisterna magna of adult (≥ 3 months old) or embryonic (E14.5) wild-type CD-1 CO:COLLECTION_SUMMARY mice. Independent samples (n) were defined as independent animals for adult CO:COLLECTION_SUMMARY samples, and as a CSF pool from all embryos in a single litter for embryonic CSF CO:COLLECTION_SUMMARY samples. Samples were maintained on ice, then spun 1000 × g for 10 min at CO:COLLECTION_SUMMARY 4 °C. The supernatant was collected and used for analysis. Blood was CO:COLLECTION_SUMMARY collected from cardiac puncture, allowed to clot for 10 minutes at room CO:COLLECTION_SUMMARY temperature, spun at 500 × g for 10 min at room temperature. The CO:COLLECTION_SUMMARY supernatant serum was collected and used for analysis. CO:SAMPLE_TYPE Cerebrospinal fluid #TREATMENT TR:TREATMENT_SUMMARY No treatments were performed. All animals were CD-1 wild type. We compared TR:TREATMENT_SUMMARY different groups based on samples storage condition (fresh, frozen, or 24h TR:TREATMENT_SUMMARY stored), animal sex (female or male), or type of biofluid (serum, adult CSF, and TR:TREATMENT_SUMMARY embryonic CSF) #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Sample preparation for LC-MS analysis of thyroid hormone metabolites from CSF SP:SAMPLEPREP_SUMMARY and serum in parallel to analysis for polar metabolites. Per condition, SP:SAMPLEPREP_SUMMARY 5–10 μL of CSF or serum was extracted in 4:6:3 chloro-form:methanol:water SP:SAMPLEPREP_SUMMARY mixture supplemented with isotopically labeled T3 and T4 (at 100 nM, Cambridge SP:SAMPLEPREP_SUMMARY Isotope Laboratories, CLM-7185-C and CLM-8931-PK) and isotopically labeled 17 SP:SAMPLEPREP_SUMMARY amino acids (at 1/5000, Cambridge Isotope Laboratories, MSK-A2-1.2) and SP:SAMPLEPREP_SUMMARY isotopically labeled reduced glutathione (at 1 µM, Cambridge Isotope SP:SAMPLEPREP_SUMMARY Laboratories and CNLM-6245-10). After centrifugation for 10 min at maximum SP:SAMPLEPREP_SUMMARY speed on a benchtop centrifuge (Eppendorf) the top, hydrophilic layer was SP:SAMPLEPREP_SUMMARY transferred to a new tube, dried using a nitrogen dryer (ThermoFisher SP:SAMPLEPREP_SUMMARY Scientific, TS-18826) and reconstituted in 20 µL 70% acetonitrile SP:SAMPLEPREP_SUMMARY (supplemented with QReSS, Cambridge Isotope Laboratories, MSK-QRESS-KIT) by SP:SAMPLEPREP_SUMMARY brief vortexing. Extracted metabolites were spun again and cleared supernatant SP:SAMPLEPREP_SUMMARY was transferred to LC-MS micro vials. The protocol was used for both fresh and SP:SAMPLEPREP_SUMMARY frozen CSF and serum samples. A small amount of each sample was also pooled and SP:SAMPLEPREP_SUMMARY serially diluted 3- and 10-fold to be used as quality controls throughout the SP:SAMPLEPREP_SUMMARY run of each batch. Serum and CSF sample pools were kept separate and serum and SP:SAMPLEPREP_SUMMARY CSF sample sets were run consecutively on our chromatography to avoid SP:SAMPLEPREP_SUMMARY interspersing the run of two different matrixes. SP:PROCESSING_STORAGE_CONDITIONS On ice SP:EXTRACT_STORAGE -80℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Analysis of polar metabolites by HILIC chromatography 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; 20 mM ammonium carbonate, 0.1% ammonium hydroxide CH:FLOW_GRADIENT 0–20 min: 0–2 min: linear gradient from 20% to 80% B; 20–20.5 min: from CH:FLOW_GRADIENT 80% to 20% B; 20.5–28 min: hold at 20% B at 150 mL/min flow rate. CH:FLOW_RATE 0.25 mL/min CH:COLUMN_TEMPERATURE 25 #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Kanarek Lab AN:OPERATOR_NAME Boryana Petrova #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS MS Data Acquisition Conditions for Targeted Analysis of Polar Metabolites and MS:MS_COMMENTS Thyroid Hormones: MS data acquisition was performed using a Q Exactive Orbitrap MS:MS_COMMENTS benchtop orbitrap mass spectrometer equipped with an Ion Max source and a HESI MS:MS_COMMENTS II probe (Thermo Fisher Scientific, San Jose, CA, USA) in positive and negative MS:MS_COMMENTS ionization mode in a range of m/z = 70–1000, with the resolution set at MS:MS_COMMENTS 70,000, the AGC target at 1 × 106, and the maximum injection time (Max IT) at MS:MS_COMMENTS 20 msec. A narrower scan in positive mode at m/z = 600–800 was used for more MS:MS_COMMENTS specific detection of TH. The resolution was set at 70,000, the AGC target was 5 MS:MS_COMMENTS × 105, and the max IT was 100 msec. For polar metabolites, HESI conditions were MS:MS_COMMENTS as follows: sheath gas flow rate: 35 units; Aug gas flow rate: 8 units; sweet MS:MS_COMMENTS gas flow rate: 1 unit; spray voltage: 3.5 kV (pos), 2.8 kV (neg); capillary MS:MS_COMMENTS temperature: 320 °C; S-lens RF: 50; Aux gas heater temperature: 350 °C. For MS:MS_COMMENTS T3/T4, HESI conditions were as follows: sheath gas flow rate: 40 units; Aug gas MS:MS_COMMENTS flow rate: 10 units; sweet gas flow rate: 0; spray voltage: 3.5 kV (pos), 2.8 kV MS:MS_COMMENTS (neg); capillary temperature: 380 °C; S-lens RF: 60; Aux gas heater MS:MS_COMMENTS temperature: 420 °C. Targeted Metabolomics Data Analysis: Relative MS:MS_COMMENTS quantification of polar metabolites was performed with TraceFinder 5.1 (Thermo MS:MS_COMMENTS Fisher Scientific, Waltham, MA, USA) using a 5 ppm mass tolerance and MS:MS_COMMENTS referencing an in-house library of chemical standards (see associated MS:MS_COMMENTS Supplemental Dataset S1). We routinely queried 266 compounds (40 internal MS:MS_COMMENTS standards and 226 metabolites). Pooled samples and fractional dilutions were MS:MS_COMMENTS prepared as quality controls and injected at the beginning and end of each run. MS:MS_COMMENTS In addition, pooled samples were interspersed throughout the run to control for MS:MS_COMMENTS technical drift in signal quality as well as to serve to assess the coefficient MS:MS_COMMENTS of variability (CV) for each metabolite. Data from TraceFinder were further MS:MS_COMMENTS consolidated and normalized with an in-house R script, freely accessible at MS:MS_COMMENTS github MS:MS_COMMENTS (https://github.com/FrozenGas/KanarekLabTraceFinderRScripts/blob/main/MS_data_script_v2.4_20221018.R). MS:MS_COMMENTS Briefly, this script performs the following normalization and quality control MS:MS_COMMENTS steps: (1) extracts and combines the peak areas from TraceFinder output.csvs; MS:MS_COMMENTS (2) calculates and normalizes to an averaged factor from all mean-centered MS:MS_COMMENTS chromatographic peak areas of isotopically labeled amino acid and QReSS internal MS:MS_COMMENTS standards within each sample; (3) filters out low-quality metabolites based on MS:MS_COMMENTS user-inputted cut-offs calculated from pool reinjections and pool dilutions; (4) MS:MS_COMMENTS calculates and normalizes for biological material amounts based on the total MS:MS_COMMENTS integrated peak area values of high-confidence metabolites. In this study, the MS:MS_COMMENTS linear correlation between the dilution factor and the peak area cut-offs is set MS:MS_COMMENTS to RSQ > 0.95 and the coefficient of variation (CV) < 30%. Finally, data were MS:MS_COMMENTS log transformed and Pareto scaled within the MetaboAnalyst-based statistical MS:MS_COMMENTS analysis platform [42] to generate PCA, PLSDA, volcano plots, and heatmaps. MS:MS_COMMENTS Individual metabolite bar plots and statistics were calculated in Excel (v16.81) MS:MS_COMMENTS and GraphPad Prism (v.10). #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS a.u. MS_METABOLITE_DATA_START Samples RF377 RF378 RF379 RF380 RF381 RF382 RF383 RF384 RF385 RF386 RF387 RF388 RF389 RF390 RF391 RF392 RF393 RF394 RF395 RF396 RF397 RF398 RF399 RF400 RF401 RF402 RF403 RF404 RF405 RF406 RF407 RF408 RF409 RF410 RF411 RF412 Factors Sample type:Mock | Storage condition:Frozen | Sex:Male Sample type:Mock | Storage condition:Frozen | Sex:Female Sample type:Mock | Storage condition:Frozen | Sex:Embryo Sample type:Mock | Storage condition:Fresh | Sex:Male Sample type:Mock | Storage condition:Fresh | Sex:Female Sample type:Mock | Storage condition:Fresh | Sex:Embryo Sample type:Adult CSF | Storage condition:Frozen | Sex:Male Sample type:Adult CSF | Storage condition:Frozen | Sex:Male Sample type:Adult CSF | Storage condition:Frozen | Sex:Male Sample type:Adult CSF | Storage condition:Frozen | Sex:Male Sample type:Adult CSF | Storage condition:Frozen | Sex:Female Sample type:Adult CSF | Storage condition:Frozen | Sex:Female Sample type:Adult CSF | Storage condition:Frozen | Sex:Female Sample type:Adult CSF | Storage condition:Frozen | Sex:Female Sample type:Embryonic CSF | Storage condition:Frozen | Sex:Embryo Sample type:Embryonic CSF | Storage condition:Frozen | Sex:Embryo Sample type:Embryonic CSF | Storage condition:Frozen | Sex:Embryo Sample type:Embryonic CSF | Storage condition:Frozen | Sex:Embryo Sample type:Embryonic CSF | Storage condition:Frozen | Sex:Embryo Sample type:Adult CSF | Storage condition:Fresh | Sex:Male Sample type:Adult CSF | Storage condition:Fresh | Sex:Male Sample type:Adult CSF | Storage condition:Fresh | Sex:Male Sample type:Adult CSF | Storage condition:Fresh | Sex:Male Sample type:Adult CSF | Storage condition:Fresh | Sex:Female Sample type:Adult CSF | Storage condition:Fresh | Sex:Female Sample type:Adult CSF | Storage condition:Fresh | Sex:Female Sample type:Adult CSF | Storage condition:Fresh | Sex:Female Sample type:Embryonic CSF | Storage condition:Fresh | Sex:Embryo Sample type:Embryonic CSF | Storage condition:Fresh | Sex:Embryo Sample type:Embryonic CSF | Storage condition:Fresh | Sex:Embryo Sample type:Embryonic CSF | Storage condition:Fresh | Sex:Embryo Sample type:Embryonic CSF | Storage condition:Fresh | Sex:Embryo Sample type:Serum | Storage condition:Frozen | Sex:Male Sample type:Serum | Storage condition:Frozen | Sex:Male Sample type:Serum | Storage condition:Fresh | Sex:Male Sample type:Serum | Storage condition:Fresh | Sex:Male X1.methylnicotinamide NA NA NA NA NA NA 31846477.57 20528301.07 48604241.05 25932740.79 51835417.31 29275912.78 32987701.18 45534879.75 26475569.06 21848147.82 17047709.43 17944477.81 19945806.28 21644853.77 21597791.33 17184232.11 9031487.599 35296234.45 20862991.14 32513833.49 16490150.97 12089861.68 12615861.92 13447361.12 18763013.2 19714529.86 15889415.85 26210303.37 15627563.45 13380642.55 X2.hydroxybutyric_acid 40226079.9 NA 16752182.71 NA NA 43111549.07 40017246.87 50489856.62 64309080.73 59442280.77 34916810.84 41233747.08 37181078.8 38977372.83 10470729.01 14636501.82 21838460.21 12004098 13583516.35 39092029.03 45611400.72 38186268.68 45119113.6 145759924.4 25378570.08 40338342.73 27806610.49 6651807.773 11485220.61 15105417.21 42150163.27 5728726.95 28806140.94 27997798.35 20272266.8 26979888.48 X2.hydroxyglutarate 774601154.7 767660119.9 900602730 794995627.6 942032808.9 1221015166 73706299.83 61785804.08 70906109.59 89517624.66 279485822.1 64519095.63 69766442.49 38122068.19 34646220.4 38625976.25 38344625.93 32561715.83 37644402.28 75543793.9 59563107.56 76805572.49 94479705.37 65674165.6 53065129.53 45196327.5 77824046.44 31239617.18 37224681.73 35498983.76 30951522.29 27399556.43 13931852.24 37022974.01 19167883.12 16021379.35 X3.hydroxybutyric_acid NA NA NA NA NA NA 21385292.95 36272083.87 22190159.96 11743202.36 24733088.31 40988665.32 21316712.77 16319786.79 20153908.85 11890363.97 13748667.75 19364302.63 25655837.32 28833825.48 18661901.08 33807823.93 29545944.53 45408030.94 12298304 25738708.87 30233599.45 10902966.16 18733537.29 16960443.94 37143405.08 8552010.861 68217865.03 77889339.72 60735113.03 32626852.33 X3.hydroxyisobutyric_acid NA NA NA NA NA NA 36934316.25 64878847.25 51408139.15 31006739.51 47203028.44 51603800.58 53919478.57 38327764.9 39358811.22 35787611.08 40409841.88 41556634.95 42396619.83 50071731.13 38971057.65 46413407.92 62913943.05 42781095.06 62008103.01 57448599.66 72843182.91 22191352.88 50217815.3 44678929.66 22914372.45 24246973.23 18706811.05 13653435.04 18075751.97 13230618.62 X3.methyl.2.oxopentanoic_acid NA NA 30421478.8 NA NA NA 33398308.6 64969279.62 39392590.46 58476562.35 52776902.22 91159607.17 44741403.59 35704246.18 120342950.8 106992064.4 83341568.55 118985669.7 107437659 63274843.6 46949520.48 51411290.95 24595835.2 62443583.75 30359541.63 52329111.35 40690285.19 78781468.45 88001546.86 75041568.51 80467115.42 126323847.6 18117551.51 21104529.44 22408130.2 16180037.18 X3.ureidopropionate NA 1287435.004 641452.2477 NA NA NA 8857668.699 12449961.62 12943225.51 12854161.23 14987058.37 9399705.544 12754835.19 15677562.9 4688023.049 4775111.371 2454293.353 5098320.167 6769556.441 7362628.933 13828723.53 12334520.82 7348333.886 16637209.36 11401057.97 11565480.59 7491587.887 4316898.631 5866147.946 5526090.058 5673928.199 6731268.318 2257644.734 921067.419 3090536.943 14541910.01 acetylcarnitine 237990372.2 204727036.3 429029942.8 NA NA 177455022.7 131891462.6 71228507.74 49772887.8 94431485.25 82530611.37 114913710.7 86825214.97 95986207.26 1805698088 1984727104 2023153105 1840127954 1494450559 124431416.1 83838234.04 130388384.2 48316590.34 71305378.97 34585613.47 68605127.27 103967205.3 1575995523 2027010427 1444668176 1446763642 1702524704 1350228004 1638447444 1539364086 1586389345 adenine NA 222219327.1 213042467.8 NA 203584533.3 294113949.5 267972040.4 281854404.5 291779557.7 244752712.5 174144202.7 180413800.5 164340755 214269267.2 163148744.6 142479177.3 176331670.7 138186734.8 163386401.9 176471104.5 284626144.6 237764046.4 313368520.1 189273778.6 227931041.7 212481647.7 220874633 171098934.7 171151970.1 238596158.1 158513268.7 153271772.4 26165316.44 34684799.81 25914580.75 45857847.67 adenosine 121700646.2 106443817.5 74177285.52 118166286.5 246257531.7 174475470.9 470593567.2 161784798.9 111990258.3 233818083.3 167139050.1 179385362.2 92588836.03 363632701.5 161886861.5 130918884.7 127666770.9 142304182.6 72411376.51 220576905.1 429734714.6 786111503.2 220912813 213929181 102067533.4 189080153.5 213110977.4 418591066.6 146350318.4 336792740.8 221576495.4 127219984.8 94292612.95 81502993.1 73809499.33 63174665.79 alanine NA NA 87567402.15 NA 132436978.1 NA 418942270.5 355443886 365172207.3 341267671 439640833 327662355.2 370399428.4 363954813.6 535895628.2 607167116.7 504547441 511814661.5 554978917.7 370280467.5 357950809.4 359216860.5 423794584.4 321740727.3 390739481.4 429022390.1 499501501 434666604.4 452687834.4 571379947.5 476913691.7 442761750.7 241999166.2 243667266.1 261086418 295454116.9 allantoin 4019826.428 18390140.22 19080447.37 5490631.288 32468743.77 4248908.461 82592236 68831638.85 65057110.29 97978295.59 106521809.3 123048301.5 97120147.41 134229382.9 54903219.63 101725104.8 55268350.4 77076416.74 79395554.58 77976769.52 75261145.65 79831309.01 40237336.37 154650665.3 62845692.86 123081204.6 88827422.16 41313544.01 58368887.12 68528874.45 62128317.3 62008399.54 50715632.52 60792483.92 58281649.19 83008989.72 alpha.keto.isovalerate NA NA NA NA NA NA 16871653.28 34159764.44 16535192.13 22105772.13 23238450.58 39818387.97 15023132.98 10045265.9 30005858.93 21180610.9 20240693.97 24553888.06 24980539.02 32302753.07 26837608.71 22575668.56 9746516.786 26074676.02 16373101.67 29969297.93 27873835.32 17745825 22578155.94 19866519.37 17704668.71 28732629.97 6853051.166 6186859.067 7883578.033 6037477.888 Alpha.Ketoglutarate 68759284.19 107954254.3 41979119.04 NA 71659471.24 65721893.31 15547193.53 62071656.88 8949099.774 6851683.518 24317635.48 66882364.3 11675165.83 7415008.083 151149070.9 137316545.8 139924388.2 122979833 169403144.3 62994831.75 25040439.92 18568505.66 7824894.223 20721391.31 39221139.45 40736352.17 82775295.05 105025353.8 144734580.6 196761659.2 106395435.8 127739681.1 20928325.84 34777429.62 32493412.68 19059501.65 AMP NA NA NA NA NA NA 7497411.322 3600372.464 NA 1868805.594 1456553.56 4644659.699 1549373.378 NA 7156267.646 2230984.261 5318614.639 2431223.015 3742834.692 6003744.375 1166293.729 1844374.212 5632922.996 660482.3047 1094851.01 1477163.343 5503523.71 9461206.722 9244973.063 9084287.295 7640590.917 8031516.901 NA NA NA NA anserine 1932925.402 2374235.122 861540.4879 NA NA 3090805.619 4124369.71 3872850.031 4556074.928 4924526.301 7256554.428 3391910.027 4144281.623 3132530.926 435528.5513 319856.5763 424361.9853 385866.4919 420154.1803 2686397.382 3956774.129 4005738.749 5540787.638 2442271.919 3589284.21 2465053.741 3249201.093 187903.4837 317989.0808 268177.6217 278529.6225 153274.6584 9114047.993 3488350.02 4080842.609 5847376.536 argininosuccinate NA NA NA NA NA NA 2795171.356 5561237.72 5680060.187 2730402.302 2949558.035 2023625.129 3619993.065 4392583.364 283809.1978 272219.7214 517358.2835 614095.8885 209340.1476 3311795.029 6043515.866 3999881.682 6156624.291 2360919.447 5848154.476 5234761.015 3939349.316 921185.302 721024.1491 559428.0413 503691.442 476974.1495 283102.6723 241013.385 257564.4162 134463.5719 asparagine 17195264.37 6413639.645 5888186.05 NA 26766655.62 NA 7160559.323 6715716.589 5611234.499 5814641.149 5993293.973 5010773.869 5956241.996 3519678.556 39075996.21 39508999.8 47950226.85 36982646.12 39432445.08 8491686.147 7112433.955 8669849.221 6509688.943 6040099.673 4809321.595 6517508.669 6451242.413 33260640.39 34068016.14 45001752.64 37040758.85 34668072.45 12044535.32 16088305.77 13637584.9 17480798.86 betaine 8324880617 9331122931 5740359880 7425270283 18821404438 9440607942 1587090574 950622975.3 1110028893 1214210005 1065201004 999294894.4 979307842.9 945780180.5 22142540406 22433216769 18791970555 23118759454 18476969849 1718750917 1344063087 1581860388 1218120925 890944587.1 1257891172 881153753.3 1008413699 15399729320 17596097006 19262295168 17773981001 21223252498 5205030448 6860204633 8717430492 9595528399 biotin NA NA NA NA NA NA 1989032.527 3920005.193 3065534.468 2044842.206 4132570.157 4238411.706 4081007.375 3834967.398 3779208.342 2801017.999 2421977.682 6748181.495 6296720.387 2899865.548 2497544.979 2956106.956 3226842.429 5185786.929 3788859.579 5108723.106 3728645.562 16064599.94 11453571.66 3445489.669 13749775.9 20046527.88 3310207.144 5052774.41 4691823.643 4870211.312 Butyrylcarnitine NA NA NA NA NA NA 5235198.967 4849220.414 4885654.552 5920688.22 3383276.999 7860405.884 NA NA 186692815.6 208596278.1 187457864.5 181724623.8 159079337.1 6475838.202 9344139.736 6483572.093 4842641.765 4152385.562 5533356.231 5087044.086 4540787.245 166659432.8 197426890.5 151773917.7 137713050.1 186167894.9 42311165.8 45755658.38 48174603.29 40214606.53 C5.Carnitines 172965257.4 NA NA 116761300.9 189434088.4 94412467.34 19860040.38 6848726.409 8368148.418 14147809.68 14866016.3 14582930.12 14076601.77 6392067.211 118489766.5 132165441.5 107814550 127390994.1 95392470.94 16205635.14 5112957.777 17933334.87 8374689.918 18615645.03 8165666.521 8458883.606 6036226.763 107733980.1 119160670.1 82204499.4 50676288.5 113415905 28292621.27 17440347.57 20964051.08 28326690.04 carnitine 1184874312 557816393.2 978975432.9 597529975.2 708488087.3 395357072 1430412620 984445453.2 1277369297 1178656413 1285273848 1026600878 1101155524 1055811210 14414292758 15054232045 15293336671 14347730132 12157283008 1379052030 1337528703 1461194340 1367919516 886966141 1176807586 1187237264 1559902189 11548181580 14036149576 13661341908 11616920937 12390141897 3013375728 5276569356 5641373306 6605417961 carnosine 79222334.2 NA NA NA NA NA 67403400.02 92098005.36 65162518.35 70366940.04 33920790.35 60024339.46 49421410.58 77386184.49 1980527.998 2059373.559 1353907.404 1186420.814 1524317.746 56613456.82 70268602.1 59032444.44 113996574.1 32808842.79 84223110.72 59668758.35 58404028.67 3130107.144 1976117.428 1943555.771 341257.5974 828371.5329 2980606.29 1683316.339 2156871.248 4810935.837 cis.aconitate 163566181 213623240.6 53223965.07 106606081.3 102052994.1 200241550.5 131208926.5 201860420.9 195560888.9 114409596.3 116629244.6 116044166 140348111.4 129271005.1 122666071.2 143732049.3 131694603 124999537.7 138918755.5 142705554.4 167494509.3 165504714.3 174589149.6 124003685.5 156229136.4 126112136.1 183402155 100481120.8 112683854.2 132089693.9 94897706.31 91053038.99 54074987.55 44613816.06 49471287.83 34165496.02 citrate 9014225322 10185131165 1797369839 3066584958 3374758921 8325967117 1423382039 2942979488 2760368298 1368135993 1500038094 1909452864 1876686472 1594451278 2035437082 2005246465 2090460542 2106940283 1921716434 1911560544 2201345618 1584380899 1883664910 1197034340 2058753246 1267759076 1595374640 1929182146 1868932574 2380774398 1795800451 1758282122 1105559894 900238940.8 889381537.1 698495939.6 citrulline 319742157.2 158137345.7 150517828.5 476527946.5 251811844 358619645 110116876.3 72855483.69 82373192.57 76780681.38 63736638.15 58801599.5 100814369.1 81973827.83 116406050.7 102175892.3 143580500.1 109210562.1 120387366.7 79897446.65 68851959.21 77844406.15 111685241 86931593.12 99819059.45 114797144.1 93437561.4 145957720.7 124980885.8 153363943.5 119017616.2 106358709.2 275575171.2 422846844.5 349364322.7 394921314.9 CMP NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1191438.198 452782.4261 879586.4827 419660.8413 452947.9512 45340.08835 NA NA 99454.728 NA NA NA NA 1658324.787 1125148.441 1450768.178 1015892.68 779376.5817 8925.351631 NA NA 34828.41155 creatine 7125688343 2695428205 5482659904 4389583788 3194603520 2200387047 31706473512 25181426591 24300742353 30811886255 29517737127 25952917245 27435893136 30491041587 16463505345 21744691787 14403438178 16976658389 17845418463 24762317233 26852994481 27483892837 22967072939 24527639518 21400468747 24836336466 25448510756 12498734371 13295109909 19025808173 14489360384 16314345445 7572438237 6186906669 6402001817 9007610228 creatinine 1695860550 855552054 1044662632 907591543.6 1632132343 660769056.3 3500138795 2848723237 3311105790 5603871252 4715539664 3606712778 3362695334 3279917290 896547441 1247004653 751066040.1 1154796882 1183471537 3920337352 4508282804 3554745520 2228382954 2823257270 2308392783 2738815830 2238567223 743037788.2 774244954.3 888443295.1 793992074.2 959527268 781893088.2 1059654070 846744811 979013455.7 cystine NA NA NA NA NA NA 1833842.973 1877713.42 2064267.702 1027177.304 373589.0329 601376.41 684829.6512 107189.9811 6488107.415 7126037.72 12431800.74 9267989.315 8680589.383 1410638.221 1364898.625 1492582.48 2010770.873 683265.7478 1294187.382 1723485.037 880624.8852 5663992.801 7022289.893 7102581.873 6883626.397 4959320.466 197210.2914 87972.01855 337781.394 3302699.984 cytidine NA NA NA NA NA NA 33728199.29 51127786.69 33995372.62 35443312.03 51640634.88 51718262.47 48927555.87 50726256.54 41159263.59 33552453.03 26996790.25 71828203.93 69408227.23 37852856.91 35662953.22 37698487.37 37117792.42 69887865.94 41893282.5 58370163.08 49563738.18 162582439.4 124632024 38519165.19 153114714.6 205005625.7 39183079.37 57250375.57 53807817.34 53182415.47 cytosine NA NA NA NA NA NA 42562673.42 54941495.13 38482996.78 35007914.75 60853949.55 55606667.21 49402016.24 55471777.97 58186631.06 46290974.97 37668101.78 87086136.49 91421332.2 37342201.76 39132063.32 34240745.39 40277415.25 87848610.99 47339038.54 68030885.88 55562630.84 212902054.6 162581941.4 51469778.03 191141773.7 254218983.1 49525960.13 73273846.17 68863383.31 71532800.59 dCytidine 1169818.871 1196298.026 5235646.828 1792614.787 1455652.563 1561603.592 16308661.56 13015065.06 16724962.29 18886682.12 27659123.77 24477360.82 26623281.25 33079334.78 17242550.19 16791190.93 16305076.32 23422942.56 15760159.46 13956302.29 18040267.15 12773499.94 11608489.06 37402923.93 15844845.01 25753159.57 15768295.14 12116515.98 17374831.87 16726473.33 16112440.32 14582198.88 6715805.881 10689300.61 10093240.77 14295310.21 dimethylglicine NA NA NA NA NA NA NA NA 42345085.83 NA NA NA NA NA 132831006.5 171522239.6 145427312.9 172113662.6 191719487.5 NA NA NA NA NA NA NA NA 131876837.3 149531154.7 154418934.9 126370898.2 120547988 106871908.9 159750404.7 217998269.8 154829002.6 formyl_methionine NA NA NA NA NA NA 6901624.655 6205342.618 5513836.983 6923522.164 6865531.532 5543457.186 5162214.887 2795015.211 2391895.343 3230761.486 3198690.592 3268858.401 2862691.281 8275233.729 6681455.89 7173174.818 4154576.872 3985698.231 4545971.333 6466791.533 6528237.748 2353557.435 2599287.694 2543031.804 2258369.048 2109411.485 7472733.376 11645668.73 5661610.426 10691590.58 fumarate NA NA NA NA NA NA 25438167.09 38736261.57 26260650.98 12361832.51 20865348.92 27709025.64 29985494.76 26013311.03 58117316.29 45278289.95 59608197.04 55207183.11 61416566.65 28889322.3 27949838.44 40333431.84 29472047.56 25427922.47 41668854.15 18813483.65 50174315.71 47326908.9 64997209.42 65148053.9 58402291.4 54848171.84 21697610.55 19660466.33 16925773.54 12953048.13 gamma.glutamyl.alanine NA NA NA NA NA NA 1777161.428 1658624.598 NA 544141.7605 NA 438324.5929 1008437.586 1572509.176 20982806.72 14866789.92 28855756.41 16097374.34 20447420.14 864440.2246 1087989.721 1407996.009 163013.4225 1001234.862 1256279.879 1908942.6 2275521.933 17382074.81 21091817.05 20697235.83 13751884.54 9179420.606 5409032.418 5502784.785 12604536.07 5930834.595 Glucose.6.phosphate NA NA NA NA NA NA 2914035.459 2842182.84 2796445.368 2308568.29 1636980.899 3339839.038 2415534.719 2172746.9 1087585.669 462071.3265 984010.5158 911281.5071 677761.4695 2557281.409 3079018.164 3193873.102 3817045.359 2484590.016 3845530.964 2822879.424 3037318.258 1226823.537 884843.1341 1258240.077 972293.4931 563423.8877 3654686.383 3800871.031 2209659.58 3079886.607 glutamate 252815787.1 242667393.7 148088483.6 122086238.5 158667340.7 328416702.6 54810608.12 32278963.61 15981294.63 28379219.84 22174615.75 24891317.93 13605405 24479049.27 40326754.34 33008354.89 29912007.3 24535768.2 19053442.57 53539180.86 47910219.9 51962824.7 36263259.03 15616202.29 17146207.6 22196284.54 32731733.16 72863454.2 47438876.79 63317130.36 46957448.79 48264886.95 152595270 164434055.8 110921902.3 153862748.2 glutamine 192868534.2 224551165.1 367285460.8 225757282.6 230400397 243010731.4 12262912014 12343352366 13291502891 13239277452 10996542447 8610446186 12671861378 12707477874 2296844246 2584282933 2100330057 2122349034 2018156406 12091819544 12870365780 11399648159 11066491370 11574752768 11468542258 12137620958 12903236534 1724306932 1765318570 2509313914 2372151325 1950120252 1091798339 1468654663 1464232038 2065876416 Glycerol.3.Phosphate NA NA NA NA NA NA 3138433.384 3239625.86 3009689.324 1749509.788 2013567.355 2655620.441 2747026.394 1541225.18 939661.3582 535549.0943 1666950.186 863124.1591 913062.487 2880145.519 2113150.355 1852872.307 3771712.803 1533840.638 4265665.596 2762615.673 2769425.653 640760.5589 1158415.202 1034581.239 600140.7404 668414.0418 971250.577 770541.0222 841949.6574 1024583.603 Glycerophosphocholine 203054469.8 89897448.43 131298852.9 98747682.55 249951473.4 145969940.2 301845013.7 223366513.2 156287034.6 173996955.5 118300461.2 169941809.7 160883272.5 147399805.1 289322573.4 251480483.6 235587930 197073643.3 251600940.8 283222636.4 170433354 366877047.7 284949606.7 121219291.7 142501922.7 152962223.1 215548240.2 302188348.4 234963627.3 258599711.1 230104805.6 197897296 1843071171 3418106892 2115647589 3148664296 GSSG NA NA NA NA NA NA 2479889.427 1679873.265 2341289.611 2024511.593 959863.6834 1796630.427 1928916.702 3495311.248 1254193.016 622264.9489 662190.5958 563285.7342 652305.9712 1996247.743 3700901.446 3266484.681 3298494.822 1587120.778 4646817.241 2743136.06 1717903.048 2133824.251 1387599.264 1351334.865 1211859.547 1009644.474 110633.2825 127223.6256 222297.2581 1267397.356 guanidinoacetate 28915747.25 12897551.58 26680273.58 19387830.05 31546053.25 20915084.2 11214201.72 12964144.11 10697221.05 12303595.27 5628421.871 7795534.714 6388099.523 13616025.14 52926993.9 64667773.61 59570585.56 37823138.82 52318952.23 11303142.52 22588753 28706760.24 14851467.42 11355439.92 6406322.874 8367400.164 7545194.678 85404188.06 57250063.62 51356462.27 44421417.52 73294410.96 31839609.55 47557868.85 62486852.44 69103007.29 guanine 60857876.03 49581687.52 28478781.37 53835443.46 77593367.6 79464840.28 2482874.518 1636409.111 1957853.76 838816.5081 1433350.127 1573305.353 1095391.432 1747893.969 26725874.55 22868119.07 15858434.36 39299992.79 37739129 1896808.816 2434383.423 2787856.702 1389741.805 4651134.066 1311188.001 2174327.803 1218328.02 74170476.65 60311817.44 30468315.74 97767845.22 128902139.1 3151032.776 5288049.874 3905618.576 5008965.997 guanosine 1235659.598 NA 811236.2893 NA NA NA 785102.4402 187108.9904 220262.3201 NA 120015.8132 114940.5439 65924.86469 268965.7218 1656462.978 1389240.552 884357.6549 1215881.155 980622.3626 614812.9675 1015141.227 1943369.334 956886.9524 343148.9755 281099.7364 118869.0311 506773.6248 3426436.212 2151214.375 2256340.069 2559324.654 1841891.791 4046649.087 6464767.024 4778300.19 6232743.244 histidine 2300445216 1523518502 824530456.5 633056037.8 1024219340 2429807979 1825264308 1537573313 1724425355 1453706391 748808276 779108989.7 1158312189 1030407091 2588618546 2641379770 2592566934 2054591724 2137801743 2042894837 1268658934 1787552302 1259894178 970811349.6 742429667.1 1022296417 656885117.6 1598625836 1469198429 2720898383 1886932261 1878296610 1039994440 1469504490 1547650137 1780365017 homocitrulline NA NA NA NA NA NA 2800103.501 NA 3340137.671 3120849.202 9838493.245 73009306.65 58040364.39 62048745.09 29988896.28 72445689.12 49329632.5 40267249.6 58427463.93 1105970.63 1945918.443 1058029.596 1951248.001 15036108.3 14595543.83 6806998.183 42883619.7 21681801.18 19447623.05 35235695.99 45969292.42 27589065.92 6218243.847 6589293.42 7441557.949 7696940.6 Homocysteine.sulfinic.acid NA NA NA NA NA NA 47063674.84 16561562.7 45360046.93 43078958.48 38196354.48 33183760.73 39587106.49 33876137.32 86386077.72 93210281.25 93145819.51 72811403.77 99536103.39 40591173.43 35033476.05 43312606.01 27378514.14 31614322.45 22522604.2 24728331.03 31609938.05 59368450.36 60015511.52 91357436.92 50210629 31620279.83 101217174.1 120969659.7 120177164.8 134920099 hydroxyproline_gammaALA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 26386410.39 22955984.34 34718943.3 27046905.82 33708095.42 NA NA NA 4268863.922 NA NA NA 78522262.06 24077738.7 29999311.03 38302260.02 28844127.6 23021671.69 21334034.71 14706403.12 77282663.16 22826818.07 hypotaurine NA NA NA NA NA NA NA NA NA NA NA NA NA NA 942124.2796 1082683.717 803226.2129 801253.7316 922133.5611 NA NA NA NA NA NA NA NA 736065.4597 871496.6874 450316.254 278695.9645 459534.4835 5373871.609 4113449.408 4311464.883 3318605.939 hypoxanthine 325208916.9 136635194.9 102475844.6 542668382.9 243951713.9 220742122.4 229391332 649688987.6 186240602.3 291586610.4 193865718.8 351492498.3 322958590.3 242751705.2 213180258.1 179071899.4 135191842 362331197 336049837.6 444690394.1 424029508.6 496720758.2 261109612.2 995918655 279090274.9 342779784.3 429000947.6 693221880.5 611190734.3 282401463.6 809161551.5 976024042.9 778992356.7 218091464.9 105088885.4 41791821.34 INDOLE.3.ACETIC.ACID 577252.3257 833920.0413 1125209.974 2964749.885 607304.1847 1215944.7 363770.6013 420694.7665 437410.9556 483283.3615 929845.6503 1564849.256 1954503.382 849920.8384 518341.6668 594137.3173 1424017.917 1185433.199 960029.5083 646458.5917 380813.0257 815202.0351 559548.3205 2044536.301 653328.8446 1250767.087 1046733.884 380303.463 693881.8864 872376.3549 1201657.783 1188252.047 386130.1266 727076.3781 563711.0991 730009.2401 indolelactate 1348901.482 1335006.503 651005.9173 NA 1427490.365 NA 182553.8672 136449.7748 71806.77828 120773.183 157386.606 135007.4557 49323.03695 125537.8999 573048.8495 682891.071 361081.1229 866336.6382 573753.2248 58401.18352 67037.84206 57273.55264 52014.82029 176293.9651 159248.6901 118096.2665 179782.1951 276135.9274 370801.2502 403482.4219 407618.7464 562757.716 1676262.61 1607028.564 1351379.893 1572483.64 inosine 41152329.76 NA 48179686.5 NA 13499534.73 NA 15656023.27 9865406.851 6739293.61 5361896.599 6351701.903 12005271.12 4132946.974 8098535.824 9994134.771 8958148.647 4714080.027 5801431.714 3815858.812 14174010.04 12475023.07 16651887.6 8063750.238 8568530.874 3421455.545 3996976.373 14668819.81 12108722.11 11200110.39 8863983.316 9227720.895 8671249.46 109375999.3 53792073.02 119847067 116570101.7 isoleucine 251732019.6 255810481 134457874 128604079.8 297325893.5 294760462 91704962.85 81575908.93 106771640.7 81581841.94 72030401.03 57196166.78 74716171.01 70892030.7 527139570.9 545244078.3 394363678.4 421712845.5 460753388.6 152753376.7 73985938.1 138339586.1 88193905.34 83583964.05 63005940.02 69890484.49 74781770.53 316579777 358795729.1 780704.3413 405696348.8 390081435.7 327602618.3 440605508 353414984.5 457061608 kynurenine NA NA NA NA NA NA NA NA NA NA NA 2626350.453 1774885.795 NA 72911004.32 103643906.3 79236801.64 90416513.07 60928399.83 NA NA 1050648.087 2209704.833 4018814.92 2579006.101 3831521.524 2220763.642 37563249.18 66399989.84 47563914.59 66343596.92 57256961.42 8837866.198 5480186.728 6167083.995 5796454.923 lactic_acid 4078521978 1304998068 1334288023 1064370070 3210481549 1450870861 2817362202 6278865528 3851292816 3506979216 3858265728 5535859862 4750978867 4339037042 4163597569 4205565504 4259945919 4632411936 5246549601 3600230834 3286341229 3635968785 4497325522 4170261713 4098771115 5674391014 4310240384 3766156648 4521752908 4122124525 4741891220 4450727288 2974339549 3069843574 3574037341 3179113982 leucine 296004283.1 320264688.4 NA NA NA NA 133002209.8 138814845.4 144147473.4 156415664.6 95479828.89 91366977.35 91784995.4 90989469.84 912602618.7 1194906374 1041638681 945861824.4 759854260.9 182617225.6 126069800.2 188865711.2 121252113.4 106771661.3 69682626.38 85673797.58 112400906.1 758511549.3 708418356 746106741.1 632951127.5 660775487.9 537147291.5 627292892.3 405867678.9 499559093.8 lysine 305915187.7 287383101 261458814.1 NA 537924640.3 233746161.8 491839886.3 540255643.3 406522057.1 471124082.1 437696800.8 332814199.4 438427015.3 488471688.8 1682054181 1827510326 1852782012 1874154746 1840979226 463330089 491967457.6 294836466.3 424959160.7 541896020.3 585402980.7 704463031.7 522750951.6 1470172919 1577608866 2042635398 1713033180 1431995225 548920923.2 417967856.4 524111121.9 593095637.2 malate 1172652314 949185450.9 895245244.4 724548974.2 1396243043 1624308596 321959977.3 594019156.8 397108108.5 246076394.6 336011317.8 427267071.8 493653088.9 345523352.4 678531891.2 589444613.6 691858613.7 689877736.5 705638795.1 423453138.9 385996663.4 538401709.8 380532025.3 472690365.1 518913783.3 327339697.6 743711164.4 592031410.1 770991585.5 821312048.7 678377000.1 679138244.4 281831488.8 252936299.1 215761531.1 160709544.6 Methionine.sulfoxide 292438882.7 148096254.1 129471330.3 63957615.29 399720922.1 86369284.89 161859778.3 146865894.9 201443635.8 141344532.4 80936057.46 110580896.7 203553988.3 266714489.1 116409442.5 181592243.4 217578526.2 196194532.4 191368266 100799073.3 216101350 166475055 357248739.1 195369457 121376497.5 106529501.9 96690610.02 146970894.1 147371147.3 156924849.8 157647742.7 141300315.9 59055835.28 68138478.23 88017102.31 103930494.8 methionine 22510548.78 118243218.5 26686937.56 8843010.434 19025382.03 34794472.13 412243796.3 443926306.1 268583046.7 363134946.8 232420681.4 207951224 220325398.7 145794002.3 806962514.1 1652295997 1073364451 1439039837 1218628893 422234879.4 383899267.5 341514191.1 429267667.3 132157384.5 357869751.4 331862052.8 426303583.8 1164459470 868180289.6 1011608493 718228082.8 773742375.5 346740359.3 395607043.2 371447422.2 496039571.7 methylthioadenosine NA 6110183.553 NA NA NA NA 26803708.49 26513278.24 32731577.9 33402768.52 27432727.6 26602067.49 23825580.97 32012977.67 61046646.17 66399205.05 83177927.32 62429569.18 69307004.07 28831640.07 32961650.08 24528558.97 28704062.6 22572802.82 26174532.05 30568945.44 30477996.64 57797754.81 69840984.23 67182897.15 55790621.15 52329268.44 7592044.639 8410762.084 6926472.674 10477976.18 Mevalonate NA NA NA NA NA NA 68517560.38 70106927.45 76851998.88 70935663.45 61072786.46 45124421.75 71378806.33 65071768.01 13186865.2 13647057.22 12227442.21 11511851.43 11552938.8 66383407.07 70612775.53 62371540.7 65437148.25 62264900.36 68188542.31 69677130.13 72174189.19 10029840.77 10138889.3 14274933.04 14005780.72 11185720.57 5779300.169 8146403.086 7769198.981 11417477.62 myo.inositol NA NA NA NA NA NA 799294513.8 788582498 915213669.8 783331901 1038151114 861285843.6 1019401949 1030156969 307249370.6 266471087.7 227971671.3 204571017.3 261486494.6 755658750.9 698317272.5 616784752.2 800727001.3 788471933 906206579.1 793619596.2 957340616.6 120943326.8 207629586.8 395006953.2 275155399 234284312.1 33645126.03 25289693.78 22134401.21 21095633.27 N.acetylglutamine NA NA NA NA NA NA 609081729.5 469656941.2 709118646.4 513373345.7 481704050.8 486791399.2 528665520.6 551021473.2 20598717.8 23512554.29 22166142.63 23506416.07 21113259.68 570778435.2 677496355.4 522839938.7 452440471.9 450317820.5 535595137.4 614499611.8 559867778.2 14119532.57 18739822.83 21566289.5 22137816.35 20369900.42 21773644.61 36937299.12 49338927.45 32357307.33 N.acetylornithine NA NA NA NA NA NA 2196464.109 3670218.51 2292023.897 5331052.781 2140066.112 2529395.432 2583942.525 3328703.172 6018473.809 5424100.213 10147448.25 7373157.164 8056323.228 5631106.593 2326852.367 2291015.653 3476301.361 2906303.793 2774643.338 1969765.12 4463329.931 5637868.432 6696412.17 8113128.98 8271603.207 3902069.239 2345196.369 2874190.949 3254064.503 3567233.224 N.acetylphenylalanine 1861354.864 10184807.68 2802114.88 NA 7523849.301 8327455.564 5301627.508 3098534.282 2986800.771 4874085.792 2672606.168 3248613.276 2812122.586 2292966.427 2701746.927 3162977.945 2965677.159 3984235.447 2713122.055 4914104.393 4599822.086 5316137.04 2412231.092 2920507.639 1759149.794 2988488.826 2240959.705 1933905.687 2557153.028 2144709.979 2286988.117 3003426.812 13309095.99 14672994.72 9269213.788 8243291.547 N.alpha.acetyllysine NA NA NA NA NA NA 40491067.06 35922346.19 32365402.19 37524316.62 40581452.09 38984780.75 29072984.52 27927485.93 26574770.27 24435228.25 27086444.58 30126559.09 27044439.25 38430352.46 37579183.69 24676449.9 30009213.85 31086006.47 40952605.49 48249722.61 29889018.35 15540081.92 20352670.93 23082420.53 21998017.65 21735336.42 11343725.03 12707954.95 14862328.3 15786754.44 niacinamide 436551316.5 358690442 356805969.9 332169170.3 422189965.6 230828755.2 3346559572 2138075807 3109017037 5361602639 3164273265 2102801214 2784116835 3530971489 416572213.8 344390236.9 176252075.6 324697375.4 284096780.6 2071794550 2147378364 2565691481 986221674.2 2740723706 1262854023 2109597680 608139306.2 261501898.9 186925447.9 205968675.5 346563687.3 428335313.4 458495132.1 520029979.1 289103088.6 476328839.4 O.phosphoethanolamine NA NA NA NA NA NA 5384893.372 7263732.429 5874128.236 4758745.543 4447912.817 6689156.737 7961351.154 4545722.59 4566188.187 3075053.223 4925226.646 3322179.442 4257503.746 8053982.543 5318710.757 4289164.607 8658667.754 5902260.191 11100620.76 7724139.008 7784472.172 4422293.22 5345563.797 5891475.407 3975272.732 4248265.306 21737.90413 NA 15772.21782 5975.775987 p.aminobenzoate NA NA NA NA NA NA NA 575535.4817 525503.9958 NA NA 1074888.808 NA NA 4408321.334 3273489.107 3600018.151 5143193.712 5680838.555 NA 905479.3469 1307864.241 614844.2377 NA 421048.13 NA NA 2911059.75 3397965.746 3411802.176 3216875.913 4157864.857 2950923.473 4408522.114 3504397.045 4673636.897 palmitate 7764829806 22191400818 27662357023 14340660737 7710663396 3022056837 613174700 283280282 381245138.4 665530981.1 2609811334 1916673384 2084229831 1375692986 409391011.7 416043955.1 336136061 291580208.6 314586381.7 1558893691 402647315.9 2106298109 455504893.9 2466287359 686449757.3 882855131.3 410502115.8 207524324.3 236656367 453229378.9 338120874.2 299379610.8 2198722620 2148357746 2350679033 2884431531 Pantothenate 213298328.5 NA NA NA NA NA 270369919 218575189.8 162597183.8 159651825.4 596074903.1 727008883 587970081.6 525732292.7 3840971782 3556063080 3461119310 3580185368 4066551146 320116886.5 189350092.6 300435126.6 321550159.5 453713999.7 587103151.5 687878718.4 638016830.2 3020265546 3929932865 3236961530 3053884348 2802738814 29621574.73 27509979.56 35979326.79 22748940.18 phenylalanine 93459558.04 82728840.74 39969958.74 48501410.15 62373516.2 79411934.6 91578650.68 72031245.85 73786578.71 89550308.05 41841452.3 38867990.89 43959993.87 42180089.45 253973658.2 274803730.2 274009334.8 296076528.8 231423511.7 112561802 82964392.15 93735924.83 88661911.31 45986112.78 38732896.13 46799606.02 44408698.26 178718669.5 186646587.3 197483239.5 201606524 211280620.2 150362000.6 169826266.9 140843251.6 148836602.8 phosphocholine 22891841.6 45692675.7 60606769.65 146886779.9 35219403.24 72759614.67 62847042.46 58302555.68 58600864.78 54382674.56 44073155.7 86736350.71 77663338.82 42170265.88 141240597.8 81791107.96 111769025.5 73759449.03 89492800.25 85238424.6 46690096.42 46177580.75 90873253.01 41671071.18 105536873.2 53843123.68 75005913.04 209819896.9 150004979.3 148346607.1 114305632.1 110062040.6 1378191.454 984834.8063 1765850.144 3360940.881 phosphocreatine NA NA NA NA NA NA 45060930.84 38596799.17 48112978.44 46460741.05 38198776.19 55624587.46 53057278.97 27916297.72 5458674.927 2035009.05 3366660.009 1764009.14 1948060.065 45646884.29 24256425.1 19656716.53 56715455.99 29264476.83 78362929.41 39675090.75 48868639.2 5458668.483 2755507.226 6602048.676 3280182.517 2311102.792 NA NA NA NA Pipecolate NA NA NA NA NA NA 11030885.46 6757508.839 6588355.35 3922350.027 10192796.15 15902102.93 10153592.71 10270600.4 133864185 177903326.7 196803534.3 179447569.2 197768071.8 10699884.25 NA 11461343.19 7412534.587 5363184.783 10231063.8 7589024.087 13031780.31 126136243.3 138069884.9 146814706.2 125026804.9 122238939.5 93634351.32 127154936.8 152849869.9 106191811.8 proline 2092230583 1406989193 1255322285 1100700953 2722928181 2423910641 170693255.4 190638058.6 132350266.7 125527963.5 111229678.2 139825639.4 97168953.94 95834068.15 6055746723 7214715040 5952847426 5891031671 6089377833 476013068.6 111256031.4 413963904.6 135547384.7 179738897.2 98899546.91 136231138 152610916 4498836738 4530069618 5971299736 4830510718 4819016179 1305313500 2005403305 2229856881 2359464371 propionylcarnitine NA NA NA NA NA NA NA 4681923.215 3336141.547 NA NA 5605884.355 2781365.217 4162416.527 116232085.3 127995862.5 131840627.9 106688974.1 89855486.06 8083573.997 4397892.499 5379000.213 2568964.118 5850174.767 1286757.246 4019618.376 NA 87428145.11 134946243.2 85224519.96 68844218.19 94554472.72 29825174.35 35523796.15 39971161.27 26648764.37 pseudouridine 3332665.926 7945775.766 10177076.02 NA 2910699.488 NA 60413401.42 64387302.23 94309102.26 94420066.56 105951354.1 127674555 98110496.1 144811533.4 125084336.4 196777993.7 103606350.6 123476128.2 154155804.8 66068868.06 67680950.47 56360833.12 65749955.14 145627981.7 108153335.4 132927462.3 101505168 85834932.27 100195775.1 136675050.9 111368271.8 104292055.3 20781350.12 30521097.12 32241023.48 36968455 pyruvate NA NA NA NA NA NA NA 14593630.58 NA NA NA 24499240.79 NA NA 82888469.92 62882916.4 68199465.71 63520718.23 70725692.23 12309594.33 6092335.917 2798327.211 2220241.59 11023979.6 19056397.88 16053566.71 41572658.01 39008500.71 61272046.85 61011872.92 46092398.17 43096134.51 12805362.61 13912848.69 13666639.91 6369254.304 quinolinic_acid NA NA NA NA NA NA NA NA 4611641.166 NA NA NA NA NA 40172108.63 57072457.6 48854783.51 37542221.56 43137134.6 NA NA NA 1199923.364 NA 1527389.561 NA NA 36737900.73 46091907.37 34680270.24 42098442.42 34568045.2 1730034.641 1577164.071 893808.8894 942311.8087 S.Adenosyl.L.methionine NA NA NA NA NA NA 7319074.116 563159.1213 9242124.467 6696816.288 5517498.45 4169580.821 6342959.579 6758586.284 22709824.42 19230332.65 30807607.38 24065700.4 21624632.74 8813774.237 9162339.637 6384062.136 5388899.07 4015999.302 9707950.877 7644573.974 6824562.742 20858075.71 22823809.96 9794837.807 25742357.65 16720864.71 765456.602 951538.598 512005.3706 NA sarcosine 185468640.7 NA 116065231.9 NA 132436978.1 121008204.2 415696368 355443886 364531981.6 344455078.4 431706704.5 322879185.2 365948288.2 363954813.6 534732505.7 607167116.7 505034788.1 510514215.8 554978917.7 362353501.2 354407173.4 357011213.6 423794584.4 3835681.031 390739481.4 437041546.9 500830345.4 434666604.4 449011063.9 570300225.1 476386121.2 442642505.3 234763458.7 243384156.9 260984565.5 294881654.2 succinate 952304235.8 683396472.4 549399928.4 1714475580 1338007704 1081908029 64782759.73 78460233.63 73495483.5 59785051.29 81069627.38 62450434.17 67820231.51 68132094.31 43221506.58 35040676.47 37984116.39 38603740.69 54307376.95 59815325.24 71395498.25 82934865.61 52000384.94 46827053.09 58261681.24 59902674.2 42154568.71 52378927.3 41716437.89 42367854.77 53596471.11 46786796.41 22265270.08 25485072.47 21387140.36 17204434.09 taurine 215850490.1 320957396.2 824724478.5 210352013.5 289125091.6 209064648.7 943693180.1 604369469.1 546101234.1 842159993.2 516688263 499261849.9 420668973.8 561625224.3 573793130.9 999733139.8 678439550.5 821329788.3 938349191.2 604777430.2 704247990.7 653071078 541498923 419569310.8 454702955.6 651850613 529036681.4 613569360.6 637244665.7 928614587.5 709238289.8 678417393.5 537706201.4 530570094.8 615405801.8 797629827.1 threonine NA NA NA NA NA NA 260828265.6 240562544.7 309808166.2 224300706.6 610321197.5 447005631.8 629570498.8 518995101.4 436052109 246170789.8 446421312 390698046.1 616402562.3 244868836 243081950.6 252068928.6 387974435.2 544500200.7 744469149.2 873486466 719619953.8 236508894.4 356387366.7 574031368.3 426202309.5 352113350.4 152219735.8 199379745.1 230894819.3 275827038.2 thymidine NA NA NA NA NA 4118669.355 12563674.07 6355477.432 7166325.617 21892457.96 25563149.19 17783765.72 16922790.74 22136665.91 9900892.151 12046341.97 9100963.641 12416127.2 10588654.48 11393731.4 11250857.06 8837698.307 3862453.878 21351258.14 10024244.18 19317141.9 12879944.39 8746453.77 6739784.983 6819151.61 11388875.36 11576356.01 1959544.836 3956680.426 3259893.771 3550786.644 THYMINE NA NA NA NA NA NA 13964989.64 8036702.108 8894164.503 33932003.07 NA 33364993.88 25433273.59 36917442.73 17215231.89 19099514.06 14066059.74 21648047.09 17539502.25 14968870.97 16350017.37 11143858.09 5396857.996 29593806.22 16619589.4 30679938.22 12774337.39 15290620.53 11287885.5 11653150.34 19609783.22 19869882.04 3794399.881 6610793.197 5934518.163 6112192.59 tryptophan 37522234.59 44767284.84 NA 6413998.448 34586510.82 19955440.94 73203414.6 49888003.34 68132068.11 60773940.7 81351366.37 46876458.24 71588136.93 123168934.1 330777907.8 446081625.6 250065379.4 385846053.3 308830759.2 101179380 77139958.25 64929046.19 57886947.26 59413036.49 100971957.4 114178879 87808955.18 264995767.6 269772787 283595995.1 233736191.6 277698826.9 422757557.5 395338237.7 338935669.5 403965118.7 tyrosine 127109066.1 125472584.2 64978929.87 83078789.16 106684615.9 151619963.2 226619302.4 160495894.7 174942403.6 156599030.9 53682693.39 36224974.82 45648101.77 56462537.54 311407657 377446999.4 375177870.6 349739377.6 265983773 372167068.3 179926621.2 172421562.2 240153069.7 55425521.73 69684442.75 71435657.07 76948668.81 237209513 245756633.2 264336976 219796847.8 236175262.2 381298063.6 338586780.3 353773598.8 307269385 UMP NA NA NA NA NA NA 302936.9061 170833.3019 NA NA NA 201002.7203 NA NA 3761205.093 1850980.486 2922461.33 1494324.643 1887235.477 706565.8772 NA 490081.352 477145.9849 NA 114994.5018 NA 441851.7977 5920773.596 4329180.52 5108190.767 3290309.07 2777132.109 141987.9479 NA 77115.64576 NA uracil NA NA NA NA NA NA 22841513.09 43231524.49 19173374.54 16324643.6 35932999.79 42571282.53 45426108.37 39794701.11 32343130.11 20928982.66 14397619.54 24410678.74 26737036.94 33890466.42 33983622.03 29131317.33 19872278.39 51018710.57 23466852.88 35290269.76 17962319.17 56951847.25 29214575.99 9307766.423 46833734.77 76638310.76 4006134.294 7032032.639 7056475.006 4935924.29 Ureidosuccinic_acid NA NA NA NA NA NA 171880.2602 571497.2735 456756.0354 NA NA 309053.6487 337088.0511 NA 3746230.165 3695720.662 4203701.991 5385177.672 2977593.399 321426.1914 437272.3084 852550.8636 503558.9377 285641.9162 532476.2727 140613.4386 599400.3959 6563502.459 4956996.435 4891792.55 3797638.627 3142317.475 871970.8145 1382425.837 1903218.184 1375696.975 uridine NA NA 1641285.052 NA 2598341.34 2683381.242 10238147.28 20600625.6 14216032.09 14392358.46 16389946.17 17832109.07 15508723.67 16346397.35 8712997.343 6224689.59 6518638.78 17023700.06 15767087.89 17449451.97 16021386.87 15748027.23 14389070.45 23455781.76 11780172.83 13482180.56 12668082.24 50363722.76 33470634.83 8082961.931 40613775.86 63388205.23 14000937.98 19529686.46 12417611.7 16073571.68 valine NA NA NA NA NA 1409142707 310024925.9 146296534.3 303058896 219276767.2 NA NA NA NA 1212020935 1254706611 1234222573 993410511 1133478053 282112397.6 141055750.1 199262251.7 187477778.6 90081178.82 105699802.4 187603644 275464598.3 915863921.7 1062521652 1233877179 870995824.4 822702330.9 668671926.1 790870311.1 756047773.5 883604111.9 xanthine 40928554.63 NA 37264265.15 25169069.59 37638626.94 41445146.66 80174247.62 72573156.31 58889006.34 65570945.54 73609736.29 65830465.05 64682145.52 57083964.63 15257609.46 6742579.094 7334016.374 11322105.56 9140469.232 105192856.5 93923726.78 98836734.44 52234607.23 82080298.72 51428802.7 67889648.29 85063931.67 13468674.23 9059918.124 6271116.749 13228296.29 14866827.88 283910335.5 244094823.7 211281553.8 108092139.1 xanthosine NA NA NA NA NA NA NA NA NA NA NA NA NA NA 466930.7984 435733.8753 443470.1439 428584.3137 505372.9858 NA NA NA NA NA NA NA NA 328956.2914 516989.6264 521710.7933 428822.6926 437996.295 14123999.84 8440671.234 16109287.54 6352552.691 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name X1.methylnicotinamide X2.hydroxybutyric_acid X2.hydroxyglutarate X3.hydroxybutyric_acid X3.hydroxyisobutyric_acid X3.methyl.2.oxopentanoic_acid X3.ureidopropionate acetylcarnitine adenine adenosine alanine allantoin alpha.keto.isovalerate Alpha.Ketoglutarate AMP anserine argininosuccinate asparagine betaine biotin Butyrylcarnitine C5.Carnitines carnitine carnosine cis.aconitate citrate citrulline CMP creatine creatinine cystine cytidine cytosine dCytidine dimethylglicine formyl_methionine fumarate gamma.glutamyl.alanine Glucose.6.phosphate glutamate glutamine Glycerol.3.Phosphate Glycerophosphocholine GSSG guanidinoacetate guanine guanosine histidine homocitrulline Homocysteine.sulfinic.acid hydroxyproline_gammaALA hypotaurine hypoxanthine INDOLE.3.ACETIC.ACID indolelactate inosine isoleucine kynurenine lactic_acid leucine lysine malate Methionine.sulfoxide methionine methylthioadenosine Mevalonate myo.inositol N.acetylglutamine N.acetylornithine N.acetylphenylalanine N.alpha.acetyllysine niacinamide O.phosphoethanolamine p.aminobenzoate palmitate Pantothenate phenylalanine phosphocholine phosphocreatine Pipecolate proline propionylcarnitine pseudouridine pyruvate quinolinic_acid S.Adenosyl.L.methionine sarcosine succinate taurine threonine thymidine THYMINE tryptophan tyrosine UMP uracil Ureidosuccinic_acid uridine valine xanthine xanthosine METABOLITES_END #END