#METABOLOMICS WORKBENCH boryana_ptrva_20240115_163932 DATATRACK_ID:4572 STUDY_ID:ST003080 ANALYSIS_ID:AN005038 PROJECT_ID:PR001918 VERSION 1 CREATED_ON February 16, 2024, 10:24 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 2) ST:STUDY_SUMMARY Targeted MS analysis of embryonic CSF at E12.5, 3 hours after PolyI:C or saline ST:STUDY_SUMMARY injection in 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:Embryonic CSF | Developmental Timepoint:E10-12.5 | Collection Timepoint:2.5h | Maternal Treatment (injection):saline RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP963; Sample source inrormation=embryonic CSF_1 SUBJECT_SAMPLE_FACTORS - 2 Sample source:Embryonic CSF | Developmental Timepoint:E10-12.5 | Collection Timepoint:2.5h | Maternal Treatment (injection):PolyIC RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP964; Sample source inrormation=embryonic CSF_2 SUBJECT_SAMPLE_FACTORS - 3 Sample source:Embryonic CSF | Developmental Timepoint:E10-12.5 | Collection Timepoint:2.5h | Maternal Treatment (injection):saline RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP965; Sample source inrormation=embryonic CSF_3 SUBJECT_SAMPLE_FACTORS - 4 Sample source:Embryonic CSF | Developmental Timepoint:E10-12.5 | Collection Timepoint:2.5h | Maternal Treatment (injection):PolyIC RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP966; Sample source inrormation=embryonic CSF_4 SUBJECT_SAMPLE_FACTORS - 5 Sample source:Embryonic CSF | Developmental Timepoint:E10-12.5 | Collection Timepoint:2.5h | Maternal Treatment (injection):saline RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP967; Sample source inrormation=embryonic CSF_5 SUBJECT_SAMPLE_FACTORS - 6 Sample source:Embryonic CSF | Developmental Timepoint:E10-12.5 | Collection Timepoint:2.5h | Maternal Treatment (injection):PolyIC RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP968; Sample source inrormation=embryonic CSF_6 SUBJECT_SAMPLE_FACTORS - 7 Sample source:Embryonic CSF | Developmental Timepoint:E10-12.5 | Collection Timepoint:2.5h | Maternal Treatment (injection):saline RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP969; Sample source inrormation=embryonic CSF_7 SUBJECT_SAMPLE_FACTORS - 8 Sample source:Pool | Developmental Timepoint:- | Collection Timepoint:- | Maternal Treatment (injection):- RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP973_pool1xa; Sample source inrormation=Pool (BP963-969) 1X SUBJECT_SAMPLE_FACTORS - 9 Sample source:Pool | Developmental Timepoint:- | Collection Timepoint:- | Maternal Treatment (injection):- RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP973_pool1xb; Sample source inrormation=Pool (BP963-969) 1X SUBJECT_SAMPLE_FACTORS - 10 Sample source:Pool | Developmental Timepoint:- | Collection Timepoint:- | Maternal Treatment (injection):- RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP973_pool1xc; Sample source inrormation=Pool (BP963-969) 1X SUBJECT_SAMPLE_FACTORS - 11 Sample source:Pool | Developmental Timepoint:- | Collection Timepoint:- | Maternal Treatment (injection):- RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP974_pool03x; Sample source inrormation=Pool (BP963-969) 03X SUBJECT_SAMPLE_FACTORS - 12 Sample source:Pool | Developmental Timepoint:- | Collection Timepoint:- | Maternal Treatment (injection):- RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP975_pool01xa; Sample source inrormation=Pool (BP963-969) 01X SUBJECT_SAMPLE_FACTORS - 13 Sample source:CSF | Developmental Timepoint:E12.5 | Collection Timepoint:3h | Maternal Treatment (injection):PolyIC RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP986; Sample source inrormation=CSF2 SUBJECT_SAMPLE_FACTORS - 14 Sample source:CSF | Developmental Timepoint:E12.5 | Collection Timepoint:3h | Maternal Treatment (injection):saline RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP987; Sample source inrormation=CSF3 SUBJECT_SAMPLE_FACTORS - 15 Sample source:CSF | Developmental Timepoint:E12.5 | Collection Timepoint:3h | Maternal Treatment (injection):PolyIC RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP988; Sample source inrormation=CSF4 SUBJECT_SAMPLE_FACTORS - 16 Sample source:CSF | Developmental Timepoint:E12.5 | Collection Timepoint:3h | Maternal Treatment (injection):saline RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP989; Sample source inrormation=CSF5 SUBJECT_SAMPLE_FACTORS - 17 Sample source:CSF | Developmental Timepoint:E12.5 | Collection Timepoint:3h | Maternal Treatment (injection):POlyIC RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP990; Sample source inrormation=CSF6 SUBJECT_SAMPLE_FACTORS - 18 Sample source:CSF | Developmental Timepoint:E12.5 | Collection Timepoint:3h | Maternal Treatment (injection):saline RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP991; Sample source inrormation=CSF7 SUBJECT_SAMPLE_FACTORS - 19 Sample source:CSF | Developmental Timepoint:E12.5 | Collection Timepoint:3h | Maternal Treatment (injection):PolyIC RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP992; Sample source inrormation=CSF8 SUBJECT_SAMPLE_FACTORS - 20 Sample source:CSF | Developmental Timepoint:E12.5 | Collection Timepoint:3h | Maternal Treatment (injection):PolyIC RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP993; Sample source inrormation=CSF10 SUBJECT_SAMPLE_FACTORS - 21 Sample source:Pool | Developmental Timepoint:- | Collection Timepoint:- | Maternal Treatment (injection):- RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP1003_pool1xa; Sample source inrormation=Pool (BP986-993) 1X SUBJECT_SAMPLE_FACTORS - 22 Sample source:Pool | Developmental Timepoint:- | Collection Timepoint:- | Maternal Treatment (injection):- RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP1003_pool1xb; Sample source inrormation=Pool (BP986-993) 1X SUBJECT_SAMPLE_FACTORS - 23 Sample source:Pool | Developmental Timepoint:- | Collection Timepoint:- | Maternal Treatment (injection):- RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP1003_pool1xc; Sample source inrormation=Pool (BP986-993) 1X SUBJECT_SAMPLE_FACTORS - 24 Sample source:Pool | Developmental Timepoint:- | Collection Timepoint:- | Maternal Treatment (injection):- RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP1004_pool03x; Sample source inrormation=Pool (BP986-993) 03X SUBJECT_SAMPLE_FACTORS - 25 Sample source:Pool | Developmental Timepoint:- | Collection Timepoint:- | Maternal Treatment (injection):- RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP1005_pool01xb; Sample source inrormation=Pool (BP986-993) 01X SUBJECT_SAMPLE_FACTORS - 26 Sample source:Pool | Developmental Timepoint:- | Collection Timepoint:- | Maternal Treatment (injection):- RAW_FILE_NAME=20220527_QEF1-HILIC_MIAshortRepeat_BP1005_pool01xb_20220607081030; Sample source inrormation=Pool (BP986-993) 01X SUBJECT_SAMPLE_FACTORS - 27 Sample source:Pool | Developmental Timepoint:- | Collection Timepoint:- | Maternal Treatment (injection):- RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP975_pool01xb; Sample source inrormation=Pool (BP986-993) 01X #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 2.5-3 hrs 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 ppm MS_METABOLITE_DATA_START Samples 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Factors Sample source:Embryonic CSF | Developmental Timepoint:E10-12.5 | Collection Timepoint:2.5h | Maternal Treatment (injection):saline Sample source:Embryonic CSF | Developmental Timepoint:E10-12.5 | Collection Timepoint:2.5h | Maternal Treatment (injection):PolyIC Sample source:Embryonic CSF | Developmental Timepoint:E10-12.5 | Collection Timepoint:2.5h | Maternal Treatment (injection):saline Sample source:Embryonic CSF | Developmental Timepoint:E10-12.5 | Collection Timepoint:2.5h | Maternal Treatment (injection):PolyIC Sample source:Embryonic CSF | Developmental Timepoint:E10-12.5 | Collection Timepoint:2.5h | Maternal Treatment (injection):saline Sample source:Embryonic CSF | Developmental Timepoint:E10-12.5 | Collection Timepoint:2.5h | Maternal Treatment (injection):PolyIC Sample source:Embryonic CSF | Developmental Timepoint:E10-12.5 | Collection Timepoint:2.5h | Maternal Treatment (injection):saline Sample source:Pool | Developmental Timepoint:- | Collection Timepoint:- | Maternal Treatment (injection):- Sample source:Pool | Developmental Timepoint:- | Collection Timepoint:- | Maternal Treatment (injection):- Sample source:Pool | Developmental Timepoint:- | Collection Timepoint:- | Maternal Treatment (injection):- Sample source:Pool | Developmental Timepoint:- | Collection Timepoint:- | Maternal Treatment (injection):- Sample source:Pool | Developmental Timepoint:- | Collection Timepoint:- | Maternal Treatment (injection):- Sample source:CSF | Developmental Timepoint:E12.5 | Collection Timepoint:3h | Maternal Treatment (injection):PolyIC Sample source:CSF | Developmental Timepoint:E12.5 | Collection Timepoint:3h | Maternal Treatment (injection):saline Sample source:CSF | Developmental Timepoint:E12.5 | Collection Timepoint:3h | Maternal Treatment (injection):PolyIC Sample source:CSF | Developmental Timepoint:E12.5 | Collection Timepoint:3h | Maternal Treatment (injection):saline Sample source:CSF | Developmental Timepoint:E12.5 | Collection Timepoint:3h | Maternal Treatment (injection):POlyIC Sample source:CSF | Developmental Timepoint:E12.5 | Collection Timepoint:3h | Maternal Treatment (injection):saline Sample source:CSF | Developmental Timepoint:E12.5 | Collection Timepoint:3h | Maternal Treatment (injection):PolyIC Sample source:CSF | Developmental Timepoint:E12.5 | Collection Timepoint:3h | Maternal Treatment (injection):PolyIC Sample source:Pool | Developmental Timepoint:- | Collection Timepoint:- | Maternal Treatment (injection):- Sample source:Pool | Developmental Timepoint:- | Collection Timepoint:- | Maternal Treatment (injection):- Sample source:Pool | Developmental Timepoint:- | Collection Timepoint:- | Maternal Treatment (injection):- Sample source:Pool | Developmental Timepoint:- | Collection Timepoint:- | Maternal Treatment (injection):- Sample source:Pool | Developmental Timepoint:- | Collection Timepoint:- | Maternal Treatment (injection):- Sample source:Pool | Developmental Timepoint:- | Collection Timepoint:- | Maternal Treatment (injection):- Sample source:Pool | Developmental Timepoint:- | Collection Timepoint:- | Maternal Treatment (injection):- HIAA N/F N/F 346784 323668 N/F 428104 408292 N/F N/F N/F N/F N/F 1746427 1693487 1852850 699561 200275 763018 1292034 N/F 836724 1112374 648450 N/F N/F N/F N/F 2-oxoadipate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 727806 N/F N/F N/F N/F N/F glutamate 20587808 19833702 12627897 12550422 9899773 14449705 8781082 20285488 16589822 19969044 8318964 6006656 14439706 22887431 21539233 19967351 16604003 18194569 11619357 13495017 17685097 14830869 19148807 4501708 3579608 5238804 10143451 glycine_13C2-15N N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 2224953 2058004 2556290 2240934 2124257 2310118 2394304 3270835 2206465 1868098 2651045 436921 129288 249293 N/F taurine 896088474 811527207 971083735 803785254 1020420518 705635385 1249586877 948566636 917157045 948473119 409517234 170709215 454537999 617594273 438953108 837547415 452610450 742944426 658393404 249797432 587362890 401369521 548581614 112053200 73132808 69995433 153361166 palmitate 274667100 201181798 237092700 217528962 173707545 212499997 164360007 214771994 214411938 196908906 78642193 42355017 328695043 250043343 371808121 301294512 294607291 327117318 296498062 137563642 298537190 132493623 207305884 47834209 36898116 31954949 26951664 proline N/F 1.68E+10 N/F 1.73E+10 1.67E+10 4002427 N/F 1.69E+10 N/F 1.72E+10 9825718713 3471490753 8542539003 1.42E+10 1.11E+10 1.22E+10 1.31E+10 1.13E+10 1.21E+10 4712653601 1.15E+10 1.08E+10 1.17E+10 2914671959 1640537275 1651806680 3433009294 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 98224351 9986650 667772 N/F N/F N/F N/F N/F N/F 3275367 1050477 150039 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 serotonin N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 43344877 56015683 44269206 59911280 53715907 50526953 50245891 52514490 57047180 61587702 24019384 9921498 455631 6973764 564681 576596 N/F 548943 N/F 605681 N/F N/F 2751573 N/F N/F 1744568 11463350 CREATININE_N-METHYL-D3 483830929 500620454 470513719 483203576 457300579 469679438 474152999 468296065 463464672 475715028 229780640 84742270 308555664 497828109 320543623 311126688 338659706 282443028 310046919 353088135 340383517 418185856 359881789 102779929 40718521 58588044 78977971 malate 916435451 788249975 850102849 839910537 807354006 866261556 818791360 837316536 819923789 855193242 459060266 228132717 377081978 358160507 345621346 325643816 297624533 351277648 310459259 146434194 316417727 258622525 304733200 57035908 84283447 86908916 213011226 Alpha-Lipoic Acid_unc 163683947 164654163 183947233 166160247 164977717 156787296 179840826 152430249 161039747 176350257 66237585 19864616 162310415 198194125 133318054 127562067 116416162 131342285 148058805 136541571 140394722 106170362 133101007 28973763 16211643 15033259 18350300 Pipecolate 415958596 420917366 416014893 426494425 477935607 344500838 495138044 421601334 404535486 453071873 220088029 63180119 237171125 317196805 313031555 316498745 293913514 282642674 315711755 127363412 263245905 283999696 304463152 76832448 26553014 31207044 65528061 GUANOSINE_15N5 N/F N/F N/F N/F N/F N/F N/F N/F N/F 113116 69335 N/F N/F 27247 N/F N/F N/F N/F 89387 N/F N/F 39480 N/F 178013 N/F N/F N/F Glycerol 3-Phosphate 28665680 18930864 25089502 22817306 23239169 19651987 21820438 22286886 22801908 22675475 8975941 2681080 15683854 17006909 18677560 21254092 13157321 17291792 14433479 8301284 15064173 10866861 14909692 2381437 1548693 1399061 2499022 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 guanidinoacetate 114671847 93212983 127211310 106876023 132478175 141388198 153744314 120701352 121505652 125264071 67782326 21945377 95413721 100824882 81678350 117318222 76240075 104997812 102195755 45446643 90007237 80282701 90153435 15980119 9164535 10265038 23109010 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 "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 IMP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 38458 N/F N/F 35733 28189 N/F N/F N/F N/F N/F glucose 94924707 58272496 118968052 60708259 106370392 81400688 40435353 72300330 88486080 82090347 48497981 23060232 5621339 25063784 9628352 44156648 10611783 35087496 18831293 10457582 20317843 15757923 18164017 N/F N/F 3704003 11841578 dTTP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 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 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 phosphoenolpyruvate 891908 1035786 1170771 1126570 1214869 1182255 952558 1204213 795742 1190560 467605 103624 82360 446674 324326 575486 351958 465516 522238 227837 328823 253617 514212 15857 N/F N/F 146366 propionylcarnitine 351963335 282825550 315089277 305612520 353026036 406259369 517528552 369463075 369689610 369531778 136917106 51114831 280886152 288446313 234773773 224588093 239809390 373510364 315603634 102548425 300746810 231174329 245998904 71961927 38576030 52549789 48097788 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 mannose N/F N/F 941659 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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_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 "glutamate-13C5,15N" N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 24959147 22393909 22505799 24625449 21502977 23812339 24722309 24474015 23997670 18669930 22999408 4505448 3020277 2940508 N/F aspartate 5840384 4064382 4306181 3686278 3257643 3977886 2942951 3968375 4320690 4053799 1848160 1217462 5888339 6952596 5055656 2641060 2218321 2525133 3297623 2397020 3125672 4865282 5294000 1324748 N/F 2451166 1987172 myo-inositol 232410432 255660631 267379523 263197210 292072192 247556431 309555844 283682033 275654451 263363465 97975721 35230928 138846536 141169697 194212884 154877994 130748388 161675439 152424938 63720316 152745610 120422936 138329283 14557468 18470731 15692762 31302314 S-Adenosyl-L-methionine 88448687 86941168 97229261 82148404 96486357 92829406 91899756 90108777 88327294 85861636 68849903 35210401 86182747 165887908 145304344 151272549 139979879 154204195 163045438 64705845 150430978 132695600 127465032 30082172 20983744 17427394 34396136 xanthine 2129558 2063996 1405489 1348088 1424189 1401379 5650728 2429218 2442683 2238993 1911122 1466358 15604849 5811375 7459353 2499651 4041567 2098586 4498850 1509556 4980030 3799942 5036099 2196634 1594082 2006904 1424298 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 Kynurenic Acid 4252521 11467604 15402175 11564794 12704549 24593053 15510415 14840768 14148163 13896560 8794621 3039366 10463057 15580245 5314542 4119472 7387981 5143062 4289512 597109 3655980 11627952 6537439 2967141 N/F 1263334 4531816 3-ureidopropionate 151099291 152120018 107919408 148245454 142226833 99324710 126003472 137973528 135222956 134480387 77811291 30167828 116802105 198916321 145629199 98487370 109285808 100960875 119641440 76828480 118608156 122435475 133979275 28608466 16653606 18471116 29540704 tyrosine 1333670927 1007744432 1289231762 1049805069 978228328 1649696620 1349528886 1221298132 1217380483 1276320953 678254335 271165528 556991794 1201161740 760261746 944838585 851411629 1010382726 900983450 401093289 861923300 797459801 877109021 227930282 99931908 106507258 259244401 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 135204 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 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 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 inosine 41824631 25282529 26263993 27552200 22801110 30116742 28462526 28389993 28685425 27959260 17623926 7105138 37391675 55197720 39214980 22589840 16539509 21392467 13037579 11580766 31619850 31334397 30815796 7457725 1618147 3618601 6959465 indolelactate 2507034 3174101 4195517 3312488 3234132 5126319 5295153 2526551 3554701 3951690 2282390 1094486 441880 3842574 N/F 106245 N/F N/F 207490 N/F 206788 1449927 188153 391175 N/F 148907 973292 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 L-TYROSINE_RING-13C6 12600952 12417383 12977313 10793132 12443637 11560174 10983122 9253588 12123959 11493997 6783977 2283339 10244156 11564044 11456389 10255837 11245347 11027856 12062274 15916926 11457362 11259910 12891140 2977718 N/F 1288210 2646887 threonine 1768704925 1634152873 1275978212 1520216250 1318911591 1006021914 1045029574 1328077623 1323863802 1369030421 879073484 273189641 847713291 1708691258 1860218599 1376106233 1190483215 1225402290 1112460167 449182427 1266611767 1063089836 1296275421 252066493 115738857 134264613 300630840 guanosine 6663371 2696223 1624231 3112234 2359840 1232713 3719818 761269 1309260 2578877 2279306 609898 9256241 14185563 10242076 4776409 4329614 4153716 2860531 2734934 7026628 7310269 7354208 2014767 498189 722301 520733 ornithine 180406765 208093219 282965708 269468372 256655770 213390258 313413434 208105841 223859496 236701138 139980154 58801680 148295875 276135621 156084082 234891902 225750469 226372827 242308995 117226797 211514062 172596861 213858231 29563615 31311755 43491420 81844506 uridine 16033905 11958679 9938401 11634359 5677614 8943685 10549876 10531793 11775751 11247518 5067780 2119988 47186327 24701869 36112637 13728110 11129190 12655604 12680660 4806345 21560072 14426378 19547528 5919080 2982100 2450569 2257319 N-acetylphenylalanine 7022195 8729786 9168389 9915576 8778428 6483045 10371868 9409696 9223025 9266728 3347816 1046027 4346786 6030360 4823361 4351461 4804250 5024586 4848445 1673288 4775690 3365215 4815203 766828 159483 423061 931866 L-TRYPTOPHANAMIDE N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 1.32E+10 1.14E+10 1.31E+10 1.20E+10 1.18E+10 1.28E+10 1.31E+10 1.24E+10 1.21E+10 1.28E+10 7798732149 3503404283 5020104409 9167331950 7973592018 8308864080 8144080622 8740762263 7715634618 5137474323 7969878606 7034850271 7754756931 2613380437 1549209931 1740117177 3695718551 alanine 1599034784 1742202739 1710170231 1745260588 1719022499 1625379779 1826417014 1655584970 1692072540 1697677317 1043342902 437730140 1068636773 1256588635 1242762381 1193436362 1347732007 1241940338 1337642350 620901214 1211713084 989047206 1158285489 307046033 210872253 194710919 470946333 Sedoheptulose-7-phosphate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 54635 N/F 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 54084170 58910609 61516166 57045635 49717496 50092979 61412586 54082154 53319521 60290030 26541076 6036583 44466334 72756577 70136649 77250317 89014690 78316651 80592105 27703297 72720875 70744749 68938742 13914871 6081984 6438748 5570944 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-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 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 lysine 8551334691 8819843979 9074300392 9016310365 8536472120 8769607701 9846483361 8854408088 8725750329 9266957601 4494745982 1644990670 4656250070 6290500927 5006770757 6637787126 5847246619 6450953809 6606925726 2326639361 5735952144 4197715342 5216668338 1409838009 663413370 639744128 1578902462 INDOXYL SULFATE 28420145 24604718 20139459 35765337 31807206 12432945 28936893 26616195 27210377 25450961 9729236 3848999 13374752 27875564 37468365 19885010 38543544 23097716 33646422 15404838 26817509 18596603 23620585 4865479 2408934 2869030 3229239 leucine 3143279571 3828187112 3301267769 4255432335 2711816814 2741498999 3649676054 3323075647 2852780747 3145642009 1127396105 352641195 2408324845 4562797603 2792421968 3325793364 2952172559 3296571180 3002986571 1143319617 2928305905 2893088216 2869730001 525057957 280470413 268055346 332425174 phosphocreatine 6497141 5025284 6903528 4502536 6023766 6216917 5175607 6646880 7232275 6981464 2356859 1588406 2683702 3903684 2833194 5174414 3694191 4988838 2979584 2218180 3221110 2922798 4018536 651185 353084 493786 3035434 uracil 66267520 76496654 47440552 67314109 42835016 158764381 88359765 56687316 61087228 64408590 27538620 9040557 189481681 124975506 144460593 45152919 73483155 42746845 62957469 17478615 135926751 68177363 92820641 21295492 10048501 10682240 7209834 formyl_methionine 5465261 6162067 6468139 N/F N/F 5255563 7114584 6364094 6025712 5317333 2642409 935604 765217 2328383 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 610191 cis-aconitate 288962546 311067711 367006952 344410151 374910254 397319304 459319978 357615864 350588802 365450256 202275109 96012498 143241726 118309098 141457918 133435750 153079732 164044534 177235861 64200755 145214428 89668335 124793501 10381123 29081706 25366338 89346177 argininosuccinate_unc 99845438 99239187 106466503 109058085 110126062 88726054 118527386 104434877 102720735 104489024 62444592 34991185 114191995 135547732 102519481 132455812 111509050 133217637 151160263 50908540 119344744 94623731 105184432 21704843 30876719 31081976 35925452 Itaconic Acid 94313195 95967466 99317033 90295507 98239803 94963125 93580912 96828346 94095370 98262624 36394903 15292741 75167765 87095821 64108392 66133941 61101236 66830005 69833944 66137488 74996521 45056324 68394168 13756014 5461555 7795671 10291422 Ribose 1-phosphate_unc 60176 29569 N/F 308074 44691 N/F 183699 34630 N/F 424346 22992 N/F 260230 639007 32651 77532 35496 133020 59993 80756 392940 304706 374075 9727 12098 8460 N/F citrate 4307735007 4987721215 4943963442 4986207837 5031257917 4913467181 5670375558 4849322791 4977576120 5025841236 2772113061 891766928 3095645206 3285736031 3051278083 3091095282 3286950939 3161378928 3475207474 1749395497 3123950325 2193615465 2943892204 373537036 446938604 626393775 1266460364 MELATONIN N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 181047 N/F dUMP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F hypoxanthine 1178426619 786822608 799965233 812607551 491869578 705647934 716035905 782541500 796953850 803794289 483709504 250764189 1943969388 3178243130 1793324766 1087719608 811599449 987922850 814617928 449043925 1356809747 2004018419 1397010516 539114246 196181809 317544613 253553257 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 adenine 10689665 9189824 8235782 10658643 8542337 10710529 14732784 11745416 11065786 10315510 7370336 N/F 99869936 39592661 28056914 N/F N/F N/F N/F 13293487 10720141 33457807 22773349 7011269 N/F N/F N/F L-PHENYLALANINE_RING-13C6 N/F N/F N/F N/F 69656377 65601306 67784796 69089916 349475 N/F 29092085 8902239 54507774 84366656 46630364 44979712 49326697 38777037 44834658 61676421 54861360 68788065 52594036 11227798 N/F 1666624 7644484 glycine 19141029 18483985 19178741 17168683 20220173 17825670 23430550 19808940 19673678 20353057 9211206 3172475 13193235 9743889 10251153 10457416 11189867 9908715 10298297 8065159 9904163 8526351 10742783 2256102 1165250 1647039 3467407 3-hydroxybutyric_acid 482380407 326795484 134865210 N/F 151408209 526601410 914642710 403439032 367264336 375144091 168093052 73875382 188038806 89445728 105752576 226263525 41808678 205189273 64013745 94197549 131837345 83385345 127264674 27419462 21610937 24686110 61414631 threonine-13C4-15N N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 72707423 86037549 82751527 86814966 79905118 78093506 87442997 146861968 87958395 78927869 90106787 19864579 8435263 9499527 N/F cystine-13C6-15N2 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 24100491 33065900 39551177 38688970 36860593 37592165 40756262 45865378 40274688 37409773 38607549 6657414 2476519 2857453 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 CORTISOL 1966413 2764420 1774604 2790240 836353 1205280 1144940 1539604 1217878 1086427 959516 408017 4850328 5297570 4240802 2594676 7301265 6445701 4416900 918001 2804621 3678805 3306461 883613 519071 441095 469229 Alpha-Ketoglutarate 23431548 23373628 34197668 21303614 27559768 33093109 33742812 37827553 30941341 24220183 20575769 9607284 58564736 N/F 18661068 N/F N/F 14896442 12999604 19489903 88944228 29970634 23935869 3666802 30124026 N/F 8469041 thymidine 7394800 7333895 6799725 8009013 8517787 10061993 4971054 7331964 9119691 9304497 3172996 1232249 7208850 5461191 8733386 6794308 6604938 7097633 10608428 N/F 8909695 4030971 3264695 2112317 298931 N/F 650964 isoleucine 1286216341 3828187112 1207227834 4255432335 826701322 2741498999 803042302 515015813 802948901 946737940 541497775 182876476 N/F N/F N/F 3325793364 2958656880 N/F N/F N/F N/F 2893088216 N/F 181421263 110495261 132174260 196120069 Methionine sulfoxide 3613418968 2810483227 4078547326 3496086644 4474051270 4457842706 3899217558 3664381639 3641732599 4069415397 1975750481 663053202 1914502443 4230644530 3824892446 5381212997 4177877951 5085845277 4141102614 1321200047 4225326231 4008002538 4337133968 1049215474 459192688 582709890 657793805 lactic_acid 9622396357 1.10E+10 9931732092 1.07E+10 1.07E+10 8755877767 1.07E+10 N/F 1.01E+10 1.06E+10 4643692825 2054546906 8713570569 7896189254 9028261001 6409391811 8399644565 7307079673 7987418012 2752179572 7467547445 5579652970 7844629570 2402958532 1546544226 1605327950 1739874339 L-TRYPTOPHAN_13C11 32668580 29331716 29119194 29358751 29999414 28107835 27982217 29661915 29571123 30350858 12591900 4957777 13121291 23630955 19740008 20907843 20862294 17716522 21293719 22827290 N/F 20024455 22947296 3858468 N/F N/F 4505190 orotate 38901539 33038652 43308007 35374751 44608015 40993370 51720165 42004786 38072790 43628893 34402893 23977950 25153638 44176397 26911012 32463503 27947551 32888630 28488579 11714072 29448299 29729945 32162863 10695218 6748427 10138282 23106402 methionine 2562795597 1969716328 3568344550 1979594093 2929309407 2501658288 2998445340 2615314812 2580826753 2650124295 1436936760 550211212 352851663 1205463633 142605345 217247786 151301659 239040454 131324598 10049781 144144258 152861701 152181639 5645540 5435813 7526046 543564653 niacinamide 542771504 744385160 520173570 728470325 392454751 401857375 493765667 522805856 511877894 543769590 337199170 145193782 801092492 1073812873 715378977 343830411 613218879 345495801 504411956 413512990 494565359 910934174 689099291 234566706 47058865 111630092 140674241 Pantothenate 1.59E+10 1.54E+10 1.53E+10 1.61E+10 1.59E+10 1.36E+10 1.56E+10 1.55E+10 1.51E+10 1.57E+10 7954067562 3153903461 1.13E+10 1.58E+10 1.09E+10 9778872984 9806190226 1.08E+10 9870621565 6452219624 1.07E+10 1.38E+10 1.09E+10 3437097300 1149048564 1623472302 2782795365 guanine 84388201 60619231 56989266 60721160 38634747 49261203 51362026 57483690 56217761 55757181 29719261 17912130 105259449 168034093 131042448 69594015 52842558 63228718 60799119 36642128 99663871 106025225 105003916 40596404 17151953 17804501 17551223 tyrosine-13C9-15N N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 235959757 246693386 240863521 225234887 225507529 212005710 247006235 312293032 248633035 224934701 250522976 65494542 28121571 30880097 129120 ascorbate_unc N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 14081583 N/F N/F 1.78E+10 N/F N/F N/F 1.62E+10 N/F N/F 1.57E+10 N/F N/F N/F N/F N/F N/F 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 S-Adenosyl-L-Homocysteine 4102985 5238210 4390233 6456852 5724569 4995739 4255109 3514048 6499874 6040858 3542548 915228 2096254 6491006 3304396 1978486 3022475 3061134 2909697 559768 4047425 3174049 2090463 143182 N/F 61723 1178235 GDP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 29438 N/F N/F 12876 N/F 9215 12454 N/F 2-hydroxyglutarate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F histidine-13C6-15N3 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 119297850 282860771 260955955 280615315 255294851 266513640 260307146 377829301 277082483 258733344 280728999 86507756 45771718 58626687 602869 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 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 13502729 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 5765067 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 cystathionine 533896 246644 318254 327779 417534 207783 412560 355353 559652 777129 173445 321957 557626 996730 1248834 892240 838515 876938 878988 336906 916030 870696 1140027 206760 155359 469498 1164994 alpha-keto-isovalerate 25218703 38960822 38882189 28546958 41024951 32604096 48945357 40220437 35882665 34065164 13433482 3903164 6657998 785784 N/F N/F N/F N/F N/F N/F N/F 385301 N/F N/F N/F N/F 3100174 xanthosine 2341653 1690459 2513837 1561453 1755854 1799474 1872556 2166672 1281604 1429691 714952 697812 655751 750069 568380 627307 357170 828578 615842 189936 637027 428248 541218 96481 87457 62269 397121 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 48201 N/F 83419 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 leucine-13C6-15N N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 308511798 569037420 280307981 450637085 260088952 229695676 303931067 282024036 278031489 240619806 251975462 56396754 33326649 34970968 87885 tryptophan 1055705072 972544639 1483465164 904764864 1042926142 2005786247 1401136582 1278048798 1262204940 1268085014 575904382 201543335 451514914 936575435 466599725 685315098 448498996 729632161 559351424 294344912 613310206 574514645 646347511 138907921 72323141 77956258 191248723 Nicotinic Acid N/F N/F N/F N/F N/F N/F N/F N/F N/F 4025126 N/F N/F N/F N/F N/F N/F N/F 102654 N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 10074924 10455390 N/F N/F N/F N/F 3227467 9001964 N/F N/F N/F N/F N/F N/F HYPOXANTHINE_13C5 3920248 3600605 2955794 3075039 2017587 3979015 3613623 3185596 3170416 2539771 1984709 885034 2267548 12228227 966231 570526 2404660 737739 1425225 2244655 3328457 6876092 3634970 901756 N/F 232761 1071176 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 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 14330834 N/F N/F N/F N/F 16405470 N/F N/F N/F N/F N/F N/F N/F N/F N/F L-ALANINE_13C3 1755115 N/F N/F 1510732 1976932 N/F N/F 1771505 N/F N/F 1219591 505588 18358378 17465147 N/F 19632045 15404569 16744431 17404175 32090561 19813944 17434093 19287617 6385853 3589362 3360472 625655 GSH N/F N/F N/F 306499 N/F N/F 291911 N/F N/F N/F 758333 1269987 N/F N/F N/F N/F N/F N/F N/F 283538 N/F N/F N/F 68267 86729 106369 1358214 creatine 2.90E+10 3.23E+10 3.17E+10 3.12E+10 3.30E+10 3.36E+10 3.53E+10 3.19E+10 3.25E+10 3.23E+10 2.01E+10 8847216885 3.15E+10 3.40E+10 3.28E+10 3.00E+10 3.47E+10 3.32E+10 3.50E+10 1.99E+10 3.20E+10 2.91E+10 3.17E+10 9581430711 6395616731 6369794431 9195479826 UMP 2951868 2066984 775899 991583 265649 1122790 N/F 1060694 1009120 1055770 365892 156206 3221711 5344065 6004039 4872773 4994064 4060881 1966724 2240291 4367518 2889342 3918751 385462 421539 392126 100775 succinate 197373695 194628602 190886109 206060175 189911926 198558517 236935266 199510847 197413549 202177335 81594419 28274302 196175012 135147881 149906962 116888113 108576343 119302183 112384616 56689022 133155330 99641888 119988016 N/F 13651341 14900080 26691541 hydroxyproline_gammaALA N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N-acetylaspartate 18457323 12602089 13835850 12529942 13916719 14312911 12877309 13407050 14085937 14420875 8166571 3135507 7576110 6825043 8676379 6741156 5945002 6931791 6415919 6528318 7150895 6294891 7628074 1524499 1210194 1438944 3928808 anserine 2610649 3188129 3604316 2906616 2858367 2060269 2805034 3039604 3015592 2903761 1518305 850811 5977979 5696554 9597250 10308252 7677388 11218542 9437696 5722273 8017276 4641185 7578441 2374013 N/F 1720359 604764 INDOLE-3-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 acetylcarnitine 7302221564 6669520500 6960527538 6733214786 7078735719 7232116252 9606113222 7340042662 7394387615 7375219303 3519005910 1295336355 6211540821 6116347386 5479722345 6253347407 5296917467 6526847702 6468027348 3526410062 5765506650 5530392812 5400043982 1370401821 809358213 754412024 1123509836 THYMINE N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 2.80E+10 3.12E+10 2.92E+10 3.10E+10 2.86E+10 3.10E+10 3.61E+10 3.14E+10 3.10E+10 3.13E+10 1.57E+10 6343500968 2.79E+10 2.69E+10 2.40E+10 2.95E+10 2.83E+10 2.80E+10 3.48E+10 1.54E+10 2.78E+10 2.36E+10 2.65E+10 6096136003 3902346772 3591204376 5622539878 creatinine 1661813632 1653135187 1793536612 1657130883 1770273002 1722369740 1830013901 1714709117 1670778263 1779155906 770063376 279840273 933629478 1585005888 1290818048 1177210892 1081051479 1184441549 1106556374 570488514 1081113924 1353406715 1152168709 301016352 119707463 168519025 275893142 UDP-GlcNAc 343843 N/F N/F N/F N/F N/F N/F N/F 278396 N/F N/F N/F 384713 1161808 1400877 851421 1097637 767402 484327 702574 792867 897850 1826206 106936 326224 489845 202510 serine 336161673 281108167 339219696 286121509 301964213 284004555 278963972 295280952 288806345 295332516 130353358 36466299 156054697 317046070 235591157 312528890 203935374 285484076 196560926 126826249 245658510 201339059 228112965 43570147 18354970 21501421 39043017 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 asymmetric dimethylarginine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 252196336 N/F N/F N/F C5 Carnitines 232518313 184280573 204439769 231799132 188635476 135506872 355444353 216715150 213159223 219124910 85224673 29877966 155782344 204498682 157723598 179204037 151752588 191072285 207539495 103719959 174153089 148955976 145939393 40240799 N/F 17409243 25606487 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 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 6-phosphogluconate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F p-aminobenzoate 6319347 6996687 7751845 8436335 9463029 6229680 7395913 8394470 7722871 8368870 3503887 2018672 2065088 4278667 1122340 2882042 3640478 3514988 N/F N/F 2946179 2086505 3164916 N/F N/F 496712 1555095 dCytidine 62172578 69131163 79245953 78538593 84666916 98152372 77154636 80948325 76569325 85122696 30647975 11452142 25627652 63630758 31776839 35187317 29131994 34482068 28847954 17331013 31724522 46133250 33414727 4412235 2581394 3803919 10859931 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 phenylalanine-13C9-15N N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 983785568 1281317266 890518838 859996661 813455003 761628579 913906496 1032537407 977604116 1044822510 974263180 239368046 84726034 104349649 512055 Butyrylcarnitine 777101910 717697947 804414172 806696974 827583802 735453803 1106991823 828252217 818134741 847380022 330182266 114295838 715044954 832197892 627532355 732799303 603490552 721251609 749883705 334556583 666755220 596885929 596022967 149235832 127159035 79195075 95942077 "THYMINE_1,3-15N2" 2344678 2279618 2538388 2189417 2231620 2392892 2020170 2373840 2301218 2105495 942422 269642 1279817 1815201 1359506 1641999 1595312 1383904 1276636 1601482 1461010 1214238 1598015 348827 N/F 93767 196572 GSSG-13C4_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 70845802 53659200 61557701 59022552 57037194 61974140 65047507 62198538 59674118 47926465 55696187 4429705 4692780 3727301 N/F NICOTINAMIDE_13C6 3417176 2697599 2812385 2891902 2565342 2092582 2615053 2576942 2369264 2585261 1841143 530341 898843 6236517 1218540 634887 1586266 N/F 381518 1760955 494271 4308491 1803036 453007 N/F N/F 525917 N-acetylmethionine 1030650 1232379 1190425 2229385 1695319 892667 2723452 1608760 1028786 1928533 2054592 887036 N/F 1342429 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 1030052 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 HYDROXYKYNURENINE 6306964 5338448 5069241 6079401 5235551 7321410 5255037 4417991 5759041 7857657 6530861 247784 N/F 6647537 111133 3880984 2746012 205349 107150 130398 1913081 119354 3343253 20196 36942 74758 283476 N-acetylglutamate 10098594 12599755 14543906 13298912 9634010 7995379 17017630 16794516 14692466 15827231 3970213 N/F 5467646 2108145 3542126 2933518 2889370 3147558 3093432 3472728 2868286 3057288 3542958 816501 219775 711723 2478883 3-hydroxyisobutyric_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 phosphocholine 660358075 536192359 538756333 513697435 417925663 566494682 398705295 542158838 544172950 579037334 222874728 81630983 306108208 489794895 478953635 463284184 421473837 368028798 289407571 290747427 366843991 399673833 482797498 73210537 52055351 73197949 134889953 Pyridoxal 31064786 30060834 41802251 30325978 50339038 39393688 19712727 28112922 39341827 36562924 22591989 8418139 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 4866857 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 381016 N/F N/F N/F N/F N/F N/F arginine 8611013462 8508371850 9958397035 9027030111 9412105762 8194758559 9925506078 9169558043 8969121112 9424716356 5648233735 2895869883 6469385567 8462736588 6442252239 8001204144 6693309825 7872599353 7341990783 3394412095 7030627143 5515489512 6592662210 2989934416 1611291281 1631945810 2936183242 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 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 sorbitol 7936799 4684310 5880449 4783729 6137868 5618084 5620923 6913215 5966398 4621831 N/F N/F 5082063 2067817 1464417 1910757 3825278 4154576 2379968 N/F 2236570 2840372 1370696 479786 474094 N/F 374812 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 "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 4-Hydroxyphenylpyruvic acid N/F N/F N/F 480866 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F F6P_G1P 1442262 929711 1092939 1250612 792672 998163 982196 838012 1006591 1208970 282028 65620 522675 1660921 1235965 1433604 979213 1099912 835062 388981 1216606 734600 939206 33344 91827 89829 98174 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 allantoin 7515762 6557805 5984844 5388496 7061623 6144143 8153103 7676800 6336413 7555193 2216367 2179424 2541264 9865647 9429975 7064393 7522079 8708102 6874420 2574530 8042183 4234066 5848378 1691342 1112430 940479 1897923 alanine-13C3-15N 1755115 2073123 1396920 1510732 1976932 1382792 1607984 1771505 2232569 2379347 1219591 505588 18358378 17465147 17467384 19632045 15404569 16744431 17404175 32090561 19813944 17434093 19287617 6385853 3589362 3360472 625655 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 Glucose 6-phosphate 1930993 1104191 584725 1153296 1486705 1484903 1008149 1382550 1251610 1205529 231212 64681 868830 1369308 930421 3756479 963385 1024303 507038 240662 1136969 754908 857176 N/F 69605 46657 74179 asparagine 179124066 130559171 175416693 142457892 135959024 151775979 161788769 152143572 147819571 154192209 67520355 21718729 78000469 278760960 201094942 250759116 202590242 246908289 181869648 137605339 207687461 177169171 201463041 44920472 16673107 18357055 24090969 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 aspartate-13C6-15N4 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 20973525 20262522 20065440 21792568 19075074 20224533 21946582 20894669 20914621 17006507 21263224 3937485 2643279 3067064 N/F O-phosphoethanolamine 27291203 16956628 18759929 18351320 17357439 19404933 16792793 19185024 19479382 19341458 7702648 2383932 5479165 11393216 12908940 14493546 9045472 10663140 9048543 6108627 9707496 7196479 9547835 1392408 1145420 1176752 2182902 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 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 Glycerophosphocholine 996818103 790905370 1001335860 883418205 1008323697 921753771 1154675277 1013540785 973107108 987323058 495498819 187349358 600900494 878054168 755926968 725469380 682742266 640338926 728860554 455350714 632011102 675793653 826924225 159654478 109909733 160589195 190896234 histidine 4147841978 2891282353 4201362205 3573654478 3302476271 4174755192 4060082138 3792168477 3783384019 3760892955 2968479771 1738965309 1067646368 4196364470 2751203772 4690560754 3522859036 4717496250 3829902656 2159184779 3678159624 3452237772 3710060163 1279644197 766051308 864717085 1649757484 phenylalanine 727469871 579706295 690843364 669300525 524590328 844256336 749116967 716110836 692566747 676621527 271739897 98458942 467240594 686209697 530653464 639687170 609647205 659282624 637298923 230296332 614575563 363977933 548231014 97158838 60544876 56527016 77083720 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-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 citrulline 990526288 764750622 992305626 801574089 971818643 847030894 873393084 874825108 849005679 876643046 502383336 120845273 381272811 564274308 547595325 544346812 439467480 520995216 452490841 252276249 472890822 427484335 482544061 68330438 25499333 33107174 135874379 GSSG 5003239 3768631 4437447 4348622 3834833 3962361 3762022 3955798 3992044 5168994 1844923 536484 5537493 6258544 6930084 7010447 4790957 6757958 4682888 4285827 5609022 4577356 6288656 472724 673363 686936 939266 Isoleucine-13C6-15N N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 54100642 569037420 201246204 450637085 147414993 202227415 148375722 294262023 203994019 165468665 211125349 76166315 32259101 38719788 87885 3-methyl-2-oxopentanoic_acid 118030955 177714333 152399843 132689099 147700057 105375295 199743182 164745133 148900991 140292883 54134691 16387426 55776661 11005743 15429755 13778132 26831435 17284764 18896361 5911476 14312486 7775278 12891092 1869882 N/F N/F 13570578 kynurenine 115275793 184769717 271317320 177535399 182532967 405570642 227715430 213852700 N/F 216858843 113356161 34967409 2667847 234337400 70073437 88791372 110923861 90368429 96507431 30873606 75774706 93699681 91918306 16554965 2668512 8241406 42081060 dimethylglicine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F homocitrulline 196211214 208234869 258181984 184174106 208075851 196726292 228746244 211299250 207773033 222946357 127467940 51580031 118951198 165453517 195537040 192663306 194887702 206745452 155426473 76481784 173867242 148625482 165907970 44081283 27950423 28550337 50965854 valine 2746008716 2748826656 2997725295 2893617916 2501558085 2430534196 3142843838 2620165646 2604657442 2841543088 1849590748 496015165 1223707555 2260996469 1424398407 1627081809 1890053621 1765684224 1850664957 832364721 1729137405 1603659972 1701488549 503069686 254514783 236047110 502741512 AMP 8796138 5327866 3603586 1991983 828949 3465885 N/F 3739229 3403827 4397568 1733506 542627 8214387 13155062 18524980 15316847 14583241 10995745 5182296 8859842 12137159 8461373 12074540 1537777 1337531 1146583 419006 CTP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F "ALPHA-KETOGLUTARIC ACID_1,2,3,4- 13C4" 1151738 1296057 1563354 1345215 1865919 1308376 1387899 2250674 1739930 1125309 1197059 673135 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 611202 glycerate 1.86E+10 1.89E+10 1.90E+10 1.92E+10 1.94E+10 1.84E+10 1.83E+10 1.90E+10 1.91E+10 1.91E+10 9025044200 3487962599 1768586661 1236655037 1228243682 1297198442 1126902129 1201313438 1295110055 1257439695 1326958054 1040402372 1330597497 290377138 144494145 155386968 3152844172 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 choline 7384203383 7162572402 4334169424 6970869646 3897503932 4445638963 4637529168 5398961618 5636758879 5764302164 N/F N/F 9159300529 4442228958 1.01E+10 4628669903 4198172 4216086229 6724079382 N/F 5952051405 N/F N/F N/F N/F N/F N/F 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 proline-13C5-15N N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 100718 926968 1087976527 1111625957 994863597 925322781 922650045 875300489 955775841 1314299526 1035731469 1008216260 1073811927 282755187 146758774 155058674 2188512 CMP 147761 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N-acetylcysteine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F ATP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Ureidosuccinic_acid 3711895 3966129 4272683 3792546 4264243 4349980 4415310 4340293 3944652 4446585 1717490 618880 433263 N/F N/F N/F N/F 307769 N/F N/F N/F N/F N/F N/F N/F N/F 434280 pseudouridine_unc 62311892 66981579 73751663 65293375 78300846 74566589 71904931 71862862 69013695 69662097 31262008 22667260 51621921 53644601 44562430 50067515 46552120 58403007 44380256 16829871 47139742 41787353 45905320 15181562 11878265 10576029 19161063 NAD+ N/F N/F N/F N/F N/F N/F N/F N/F N/F 168756 81965 N/F N/F N/F 160619 N/F N/F N/F N/F 144825 N/F N/F 436650 59943 N/F 536370 206084 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 quinolinic_acid 61605606 112225532 152642367 111726991 143225106 152787934 151284007 125643174 126563253 136591796 65232758 18874575 38957678 63173229 31718923 45253445 44214524 58026088 68460242 17770088 46216753 38806723 49777430 5725021 4547762 4924166 24620711 carnosine 6490579 4613950 5133548 5398109 4248256 3395115 4784418 4513008 4883032 4669511 3319176 1571977 4986440 12359504 12180847 13925154 9957658 12639713 13154740 7230253 11698713 9171517 10775214 N/F N/F N/F 1513640 uric acid 27445220 34421896 25303742 30927266 31918685 49442412 36218016 33362160 36955500 39959613 15820268 8465528 69482856 36108427 76199493 36342708 53376751 35460575 53577698 25031208 50353858 39155655 49389279 13751374 8774887 9578699 7137527 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 210314 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F serine-13C3-15N N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 13756300 14906714 16950405 15631823 16995471 15110754 16361571 24131226 17219462 14145321 15670850 3090569 1272942 1240806 N/F dATP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F valine-13C5-15N N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 126400014 144742393 125046100 115442691 127409253 115657829 125529265 171232417 133797976 129792964 138063470 41902663 19357073 19572940 N/F cysteic_acid N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F GMP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 307070 N/F N/F N/F 722371 N/F N/F N/F N/F N/F betaine 3.99E+10 4.59E+10 4.49E+10 4.70E+10 4.60E+10 5.25E+10 4.74E+10 4.60E+10 4.59E+10 4.70E+10 2.93E+10 1.21E+10 3.73E+10 4.29E+10 3.78E+10 4.16E+10 4.04E+10 3.81E+10 4.20E+10 2.51E+10 3.90E+10 4.19E+10 3.91E+10 1.33E+10 7860019552 7794707224 1.18E+10 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 fumarate 55325476 46632130 52798374 51114523 53540642 51118780 49780059 54147439 51040469 48958710 26851142 13000490 25702027 25866175 23563161 25222060 24422943 25423986 23154418 11361388 22271179 18492935 20245590 N/F 4782767 4670277 11573401 methionine-13C5-15N N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 103629693 173162947 30799355 27245961 26867214 29954596 25490041 10886436 26204288 27975590 27464567 712908 597265 774290 N/F INDOLE-3-ACETATE 2287353 2169876 3468260 2417939 2987741 4927437 4436912 3434241 3421970 3112043 1376408 585632 436198 2761382 787435 2110057 638533 2963611 2012716 251702 1670702 1142455 1389666 231397 257105 134944 375094 GTP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F cytosine 321463944 243495821 185228409 221663982 104398890 156994195 216448400 214796239 212202174 208449286 96169164 35063057 1121794810 1059569503 1006931466 454864801 367137471 382082012 460263048 171869490 673867214 697980018 712075564 165455287 69657190 80459473 27099028 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 lysine-13C6-15N2 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 125040102 106671309 110041948 110259143 103490850 111362811 121898565 125535950 118382476 87679913 107070054 27135426 12462714 12019187 N/F 3-phosphoglycerate 2325120 1671134 1685929 1716658 1966906 1791311 1551474 1499110 1296728 1532789 420135 N/F 860051 903557 757363 1279785 899463 949609 735233 86348 287759 332709 1072396 64335 14456 21959 113268 2-hydroxybutyric_acid 146582262 179889183 82759848 93904387 222118562 197933171 341587886 217629211 142997248 206432094 106729239 40318624 345138945 167927180 174395623 174841931 96556063 238280625 77593440 37249382 175730719 100455284 161871680 32703251 18813345 19215770 32271752 "2,3-BPG" N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F biotin 54912360 42062202 31089202 38352788 17580739 26225446 37757570 36916316 34935901 36699205 17714343 6357965 85749278 86621987 77473066 35397483 29108313 25484049 34871336 10910045 51371009 56031954 56382483 13778678 5342797 6659362 6317666 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 Phenylacetyl glutamine 431168 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Ribose_Ribulose 5-phosphate_3Me-Lys 347497 267102 413233 308074 44691 255663 183699 340981 284530 424346 22992 6204 260230 675238 471140 348996 138648 335709 59993 37217 170002 87996 349366 21078 8671 N/F N/F CORTISOL 21-ACETATE N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F cytidine 573984524 436219213 339581793 410533633 190111644 276304241 383813870 378065049 373465678 386497143 192749225 73750806 919770822 895838739 822871938 370037474 321224580 314218040 382424148 147308615 566985820 608382327 595783475 148997651 63551724 79692730 68905038 N-alpha-acetyllysine 18464451 18207524 17987096 19497653 21845692 15755446 19952947 22047869 17772217 18602523 10884535 5168465 14089524 15536054 19069109 18561838 16733543 17808669 16977328 11512408 13893035 15242251 17113883 4952272 3448039 3785940 5073007 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 arginine-13C6-15N4 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 646560395 463397139 555357402 524572586 529290671 528174901 575396452 798751435 568905266 447812541 535147146 244691502 127459815 129683193 1092519 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 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 gamma-glutamyl-alanine 298861759 322681471 326686540 291597559 332724876 285913130 302653623 300221791 299200318 309238168 160518713 47927698 112128749 316668632 231927093 293466504 278899702 274615450 296648034 164367679 268022419 217241955 238774349 40260417 12699939 13355335 50083132 FUMARIC ACID_13C4 606473 713303 N/F 827837 829382 725136 494412 641345 742324 770030 383017 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 54965 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name HIAA 2-oxoadipate glutamate glycine_13C2-15N taurine palmitate proline methylthioadenosine GSH-13C2_15N serotonin Pyridoxine CREATININE_N-METHYL-D3 malate Alpha-Lipoic Acid_unc Pipecolate GUANOSINE_15N5 Glycerol 3-Phosphate 2-oxobutyric_acid_unc guanidinoacetate cysteine-glycine "Fructose 1,6-bisphosphate" IMP glucose dTTP "ETHANOLAMINE_1,1,2,2-D4" trans-urocanate dTMP phosphoenolpyruvate propionylcarnitine NADPH mannose INDOLE-3-ACETIC ACID_PHENYL-13C6 "glutamate-13C5,15N" aspartate myo-inositol S-Adenosyl-L-methionine xanthine 2-aminobutyric_acid Kynurenic Acid 3-ureidopropionate tyrosine NADP cysteine_13C3_15N1 1-methylnicotinamide Lythocholic acid inosine indolelactate dihydroxyacetone_phosphate L-TYROSINE_RING-13C6 threonine guanosine ornithine uridine N-acetylphenylalanine L-TRYPTOPHANAMIDE glutamine alanine Sedoheptulose-7-phosphate cystine Picolinate N-acetylalanine CDP-choline lysine INDOXYL SULFATE leucine phosphocreatine uracil formyl_methionine cis-aconitate argininosuccinate_unc Itaconic Acid Ribose 1-phosphate_unc citrate MELATONIN dUMP hypoxanthine isocitrate adenine L-PHENYLALANINE_RING-13C6 glycine 3-hydroxybutyric_acid threonine-13C4-15N cystine-13C6-15N2 erythrose_4-phosphate_unc CORTISOL Alpha-Ketoglutarate thymidine isoleucine Methionine sulfoxide lactic_acid L-TRYPTOPHAN_13C11 orotate methionine niacinamide Pantothenate guanine tyrosine-13C9-15N ascorbate_unc N-acetylglycine S-Adenosyl-L-Homocysteine GDP UTP 2-hydroxyglutarate histidine-13C6-15N3 acetoacetate beta-alanine CDP cystathionine alpha-keto-isovalerate xanthosine tryptamine dihydroorotate leucine-13C6-15N tryptophan Nicotinic Acid fructose HYPOXANTHINE_13C5 ADP gamma-aminobutyric_acid L-ALANINE_13C3 GSH creatine UMP succinate hydroxyproline_gammaALA N-acetylaspartate anserine INDOLE-3-PYRUVATE acetylcarnitine THYMINE carnitine creatinine UDP-GlcNAc serine thiamine asymmetric dimethylarginine C5 Carnitines SODIUM PALMITATE_U-13C16 glyceraldehyde_3-phosphate 6-phosphogluconate p-aminobenzoate dCytidine N-acetylserine phenylalanine-13C9-15N Butyrylcarnitine "THYMINE_1,3-15N2" GSSG-13C4_15N2 NICOTINAMIDE_13C6 N-acetylmethionine Riboflavin HYDROXYKYNURENINE N-acetylglutamate 3-hydroxyisobutyric_acid phosphocholine Pyridoxal ADP-ribose arginine adenosine Homocysteine sulfinic acid sorbitol PYRUVATE_13C3 "CITRIC ACID_1,5,6-CARBOXYL-13C3" 4-Hydroxyphenylpyruvic acid F6P_G1P homocysteine allantoin alanine-13C3-15N homocysteic_acid Glucose 6-phosphate asparagine Acetyl CoA aspartate-13C6-15N4 O-phosphoethanolamine N-acetylornithine L-LEUCINE_13C6 Glycerophosphocholine histidine phenylalanine PRPP N-acetylglutamine citrulline GSSG Isoleucine-13C6-15N 3-methyl-2-oxopentanoic_acid kynurenine dimethylglicine homocitrulline valine AMP CTP "ALPHA-KETOGLUTARIC ACID_1,2,3,4- 13C4" glycerate UDP choline anthranilic_acid proline-13C5-15N CMP N-acetylcysteine ATP hypotaurine Ureidosuccinic_acid pseudouridine_unc NAD+ pyruvate quinolinic_acid carnosine uric acid S-CARBOXYMETHYLCYSTEINE serine-13C3-15N dATP valine-13C5-15N cysteic_acid GMP betaine dCTP fumarate methionine-13C5-15N INDOLE-3-ACETATE GTP cytosine amidoadipate lysine-13C6-15N2 3-phosphoglycerate 2-hydroxybutyric_acid "2,3-BPG" biotin PALMITATE_U-13C16 Phenylacetyl glutamine Ribose_Ribulose 5-phosphate_3Me-Lys CORTISOL 21-ACETATE cytidine N-alpha-acetyllysine folic_acid arginine-13C6-15N4 NADH phosphoserine gamma-glutamyl-alanine FUMARIC ACID_13C4 METABOLITES_END #END