#METABOLOMICS WORKBENCH boryana_ptrva_20210421_151817_mwtab.txt DATATRACK_ID:2584 STUDY_ID:ST001762 ANALYSIS_ID:AN002869 PROJECT_ID:000000 VERSION 1 CREATED_ON April 30, 2021, 6:52 pm #PROJECT PR:PROJECT_SUMMARY This study aimed to optimize the detection of several key redox-reactive PR:PROJECT_SUMMARY metabolites from mammalian cells and tissues. We explored three different PR:PROJECT_SUMMARY chromatographic methods and optimized sample preparation, extraction buffer and PR:PROJECT_SUMMARY conditions as well as mass spectrometry detection parameters. The established PR:PROJECT_SUMMARY method was tested and validated using biologically relevant ROS-inducing PR:PROJECT_SUMMARY conditions. This study can be a valuable resource for the metabolomics PR:PROJECT_SUMMARY community. PR:INSTITUTE Boston Childrens Hospital PR:DEPARTMENT Pathology PR:LABORATORY Naama Kanarek PR:FIRST_NAME Boryana PR:ADDRESS 300 Longwood Av, Boston, MA, 2115, USA PR:EMAIL boryana.petrova@childrens.harvard.edu PR:PHONE 6173557433 PR:PROJECT_TITLE Redox metabolism measurement in mammalian cells and tissues by quantitative PR:PROJECT_TITLE LC/MS method (part IV) PR:LAST_NAME Petrova #STUDY ST:STUDY_TITLE Application of the redox metabolite detection method for mouse kidney (part II) ST:STUDY_SUMMARY This study was aimed at optimizing redox metabolites detection from mammalian ST:STUDY_SUMMARY tissues. Three different chromatographic conditions were compared as well as ST:STUDY_SUMMARY three different extraction conditions. This study was run on ZIC-pHILIC ST:STUDY_SUMMARY chromatography. This study is an independent repeat. ST:INSTITUTE Boston Children's Hospital, Harvard Medical School ST:DEPARTMENT Pathology ST:LABORATORY Naama Kanarek ST:LAST_NAME Petrova ST:FIRST_NAME Boryana ST:ADDRESS 300 Longwood Av, Boston, MA, 2115, USA ST:EMAIL boryana.petrova@childrens.harvard.edu ST:PHONE 6173557433 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - A1- mouse A kidney in buffer B Factor:buffer B RAW_FILE_NAME=20200721_QEF1_HILIC_mouse_kidney_AW155; Other="aminopterin, isotopically labelled amino acids, GSH-13C2-15N-13C2-15N" SUBJECT_SAMPLE_FACTORS - B1- mouse B kidney in buffer B Factor:buffer B RAW_FILE_NAME=20200721_QEF1_HILIC_mouse_kidney_AW156; Other="aminopterin, isotopically labelled amino acids, GSH-13C2-15N-13C2-15N" SUBJECT_SAMPLE_FACTORS - C1- mouse C kidney in buffer B Factor:buffer B RAW_FILE_NAME=20200721_QEF1_HILIC_mouse_kidney_AW157; Other="aminopterin, isotopically labelled amino acids, GSH-13C2-15N-13C2-15N" SUBJECT_SAMPLE_FACTORS - D1- mouse D kidney in buffer B Factor:buffer B RAW_FILE_NAME=20200721_QEF1_HILIC_mouse_kidney_AW158; Other="aminopterin, isotopically labelled amino acids, GSH-13C2-15N-13C2-15N" SUBJECT_SAMPLE_FACTORS - A2- mouse A kidney in buffer C Factor:buffer C RAW_FILE_NAME=20200721_QEF1_HILIC_mouse_kidney_AW159; Other="aminopterin, isotopically labelled amino acids, GSH-13C2-15N-13C2-15N" SUBJECT_SAMPLE_FACTORS - B2- mouse B kidney in buffer C Factor:buffer C RAW_FILE_NAME=20200721_QEF1_HILIC_mouse_kidney_AW160; Other="aminopterin, isotopically labelled amino acids, GSH-13C2-15N-13C2-15N" SUBJECT_SAMPLE_FACTORS - C2- mouse C kidney in buffer C Factor:buffer C RAW_FILE_NAME=20200721_QEF1_HILIC_mouse_kidney_AW161; Other="aminopterin, isotopically labelled amino acids, GSH-13C2-15N-13C2-15N" SUBJECT_SAMPLE_FACTORS - D2- mouse D kidney in buffer C Factor:buffer C RAW_FILE_NAME=20200721_QEF1_HILIC_mouse_kidney_AW162; Other="aminopterin, isotopically labelled amino acids, GSH-13C2-15N-13C2-15N" SUBJECT_SAMPLE_FACTORS - A3- mouse A kidney in buffer C_Ellmans Factor:buffer C_Ellmans RAW_FILE_NAME=20200721_QEF1_HILIC_mouse_kidney_AW163; Other="aminopterin, isotopically labelled amino acids, GSH-13C2-15N-13C2-15N" SUBJECT_SAMPLE_FACTORS - B3- mouse A kidney in buffer C_Ellmans Factor:buffer C_Ellmans RAW_FILE_NAME=20200721_QEF1_HILIC_mouse_kidney_AW164; Other="aminopterin, isotopically labelled amino acids, GSH-13C2-15N-13C2-15N" SUBJECT_SAMPLE_FACTORS - C3- mouse A kidney in buffer C_Ellmans Factor:buffer C_Ellmans RAW_FILE_NAME=20200721_QEF1_HILIC_mouse_kidney_AW165; Other="aminopterin, isotopically labelled amino acids, GSH-13C2-15N-13C2-15N" SUBJECT_SAMPLE_FACTORS - D3- mouse A kidney in buffer C_Ellmans Factor:buffer C_Ellmans RAW_FILE_NAME=20200721_QEF1_HILIC_mouse_kidney_AW166; Other="aminopterin, isotopically labelled amino acids, GSH-13C2-15N-13C2-15N" SUBJECT_SAMPLE_FACTORS - pooled sample QC Factor:- RAW_FILE_NAME=20200721_QEF1_HILIC_mouse_kidney_AW167_pool1x; Other=- SUBJECT_SAMPLE_FACTORS - pooled sample Qca Factor:- RAW_FILE_NAME=20200721_QEF1_HILIC_mouse_kidney_AW167_pool1x_a; Other=- SUBJECT_SAMPLE_FACTORS - pooled sample QCb Factor:- RAW_FILE_NAME=20200721_QEF1_HILIC_mouse_kidney_AW167_pool1x_b; Other=- SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/3 dilution Factor:- RAW_FILE_NAME=20200721_QEF1_HILIC_mouse_kidney_AW168_pool03x; Other=- SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/3 dilution a Factor:- RAW_FILE_NAME=20200721_QEF1_HILIC_mouse_kidney_AW168_pool03x_a; Other=- SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/10 dilution Factor:- RAW_FILE_NAME=20200721_QEF1_HILIC_mouse_kidney_AW169_pool01x; Other=- SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/10 dilution b Factor:- RAW_FILE_NAME=20200721_QEF1_HILIC_mouse_kidney_AW169_pool01x_a; Other=- SUBJECT_SAMPLE_FACTORS - blank1 Factor:- RAW_FILE_NAME=20200721_QEF1_HILIC_mouse_kidney_blank_end1; Other=- SUBJECT_SAMPLE_FACTORS - blank2 Factor:- RAW_FILE_NAME=20200721_QEF1_HILIC_mouse_kidney_blank_end2; Other=- SUBJECT_SAMPLE_FACTORS - blank3 Factor:- RAW_FILE_NAME=20200721_QEF1_HILIC_mouse_kidney_blank1; Other=- #COLLECTION CO:COLLECTION_SUMMARY All animal care and experimental procedures were approved by the Institutional CO:COLLECTION_SUMMARY Animal Care and Use Committees of Boston Children’s Hospital. Mouse strain CO:COLLECTION_SUMMARY used was C57BL/6. Pure CSF samples were collected from the cisterna magna [39]. CO:COLLECTION_SUMMARY Blood samples were collected from the retromandibular vein. The samples were CO:COLLECTION_SUMMARY coagulated and centrifuged. Liver and kidney were collected and flash frozen. CO:COLLECTION_SUMMARY Tissue chunks were cut on a glass plate while kept chilled on top of dry ice. CO:COLLECTION_SUMMARY K562 cells used in this manuscript were authenticated by short tandem repeat CO:COLLECTION_SUMMARY analysis and tested negative for mycoplasma. Cells were cultured in RPMI CO:COLLECTION_SUMMARY (Genesee Scientific) up to a density of 2 Million cells per ml. For redox CO:COLLECTION_SUMMARY chemical treatment experiments, cells were seeded at 1 Million cells per ml cell CO:COLLECTION_SUMMARY density in 6-well plates and drugs were added for 4h at the following CO:COLLECTION_SUMMARY concentrations: methotrexate: 5 µM; oligomycin: 80 µg/ml; H2O2: 1 mM; diamide: CO:COLLECTION_SUMMARY 0.5 mM; DMSO, which served as control: 0.6 µl per 1 mL of cell culture media CO:COLLECTION_SUMMARY (equivalent to volume used for oligomycin). CO:SAMPLE_TYPE Kidney #TREATMENT TR:TREATMENT_SUMMARY Buffer only #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Metabolites were quenched as quickly as possible while working with the samples SP:SAMPLEPREP_SUMMARY at low temperatures. Cells were handled at 4ºC or on dry ice, extraction buffer SP:SAMPLEPREP_SUMMARY was pre-chilled at -20ºC. Samples were analyzed by LC-MS on the same day of SP:SAMPLEPREP_SUMMARY extraction (if impractical, best alternative is to store dried samples at SP:SAMPLEPREP_SUMMARY -80ºC). Unless indicated otherwise, 1 million cells or about 2 mg of tissue was SP:SAMPLEPREP_SUMMARY extracted per condition and a minimum of three replicates per condition was used SP:SAMPLEPREP_SUMMARY in each experiment. K562 cells that are non-adherent, were collected by brief SP:SAMPLEPREP_SUMMARY centrifugation at 4ºC using a table-top centrifuge (4,500 rpm, 1.5 min) and SP:SAMPLEPREP_SUMMARY washed briefly in 0.9% NaCl (high grade salt and LC-MS-grade water Fisher SP:SAMPLEPREP_SUMMARY Scientific W6500 or Sigma Aldrich 1.15333). 300 µl of prechilled extraction SP:SAMPLEPREP_SUMMARY buffer were added per sample. For tissues – chunks were crushed using a SP:SAMPLEPREP_SUMMARY hand-held homogenizer (VWR 47747-370) with several pulses while keeping the SP:SAMPLEPREP_SUMMARY samples on ice. 300 µl of prechilled extraction buffer was used per 2 mg of SP:SAMPLEPREP_SUMMARY tissue. Extraction buffer “A”: 40:40:20 of acetonitrile:methanol:water, SP:SAMPLEPREP_SUMMARY supplemented with 0.1M formic acid and isotopically-labeled internal standards SP:SAMPLEPREP_SUMMARY (17 amino acids and reduced glutathione, Cambridge Isotope Laboratories, SP:SAMPLEPREP_SUMMARY MSK-A2-1.2 and CNLM-6245-10). Extraction buffer “B”: 80% LC-MS-grade SP:SAMPLEPREP_SUMMARY methanol, 20% 25 mM Ammonium Acetate and 2.5 mM Na-Ascorbate prepared in LC-MS SP:SAMPLEPREP_SUMMARY water and supplemented with isotopically labeled internal standards (17 amino SP:SAMPLEPREP_SUMMARY acids and isotopically labelled reduced glutathione, Cambridge Isotope SP:SAMPLEPREP_SUMMARY Laboratories, MSK-A2-1.2 and CNLM-6245-10). Extraction buffer “C” and “C + SP:SAMPLEPREP_SUMMARY Ellman’s”: Solution 1: 100% LC-MS Methanol Solution 2: 25mM Ammonium Acetate SP:SAMPLEPREP_SUMMARY and 2.5mM Na-Ascorbate in LC-MS water supplemented with isotopically labelled SP:SAMPLEPREP_SUMMARY reduced glutathione and isotopically labeled internal standards (17 amino acids SP:SAMPLEPREP_SUMMARY and reduced glutathione, Cambridge Isotope Laboratories, MSK-A2-1.2 and SP:SAMPLEPREP_SUMMARY CNLM-6245-10). Ellman’s reagent (5,5′-Dithiobis(2-nitrobenzoic acid),D8130, SP:SAMPLEPREP_SUMMARY Sigma Aldrich): 20 mM in “Solution 2”. Final composition is 80% solution 1 SP:SAMPLEPREP_SUMMARY and 20% solution 2. Samples were vortexed briefly (10 sec) and sonicated for 3 SP:SAMPLEPREP_SUMMARY min in a 4ºC water bath. Samples were then centrifuged for 10 min, 4ºC, at SP:SAMPLEPREP_SUMMARY maximum speed on a benchtop centrifuge (Eppendorf) and the cleared supernatant SP:SAMPLEPREP_SUMMARY was transferred to a new tube. Samples were dried using a nitrogen dryer while SP:SAMPLEPREP_SUMMARY on ice, and special attention was given to minimize the time of drying and to SP:SAMPLEPREP_SUMMARY not let samples idle in the dryer (Reacti-Vap™ Evaporator, Thermo Fisher SP:SAMPLEPREP_SUMMARY Scientific, TS-18826) once the drying process was completed. Needles were SP:SAMPLEPREP_SUMMARY continuously adjusted to the surface of the liquid as the samples evaporated to SP:SAMPLEPREP_SUMMARY expedite the drying process. Samples were reconstituted in 30 µl LC-MS-grade SP:SAMPLEPREP_SUMMARY water by brief sonication in a 4ºC water bath. Extracted metabolites were spun SP:SAMPLEPREP_SUMMARY for 2 min at maximum speed on a bench-top centrifuge and cleared supernatant was SP:SAMPLEPREP_SUMMARY transferred to LC-MS micro vials (National Scientific, C5000-45B). A small SP:SAMPLEPREP_SUMMARY amount of each sample was pooled and serially diluted 3- and 10-fold to be used SP:SAMPLEPREP_SUMMARY as quality controls throughout the run of each batch. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY ZIC-pHILIC chromatography: One ml of reconstituted sample was injected into a CH:CHROMATOGRAPHY_SUMMARY ZIC-pHILIC 150 × 2.1 mm (5 µm particle size) column (EMD Millipore) CH:CHROMATOGRAPHY_SUMMARY operated on a Vanquish™ Flex UHPLC Systems (Thermo Fisher Scientific, San CH:CHROMATOGRAPHY_SUMMARY Jose, CA). Chromatographic separation was achieved using the following CH:CHROMATOGRAPHY_SUMMARY conditions: buffer A was acetonitrile; buffer B was 20 mM ammonium carbonate, CH:CHROMATOGRAPHY_SUMMARY 0.1% ammonium hydroxide. Gradient conditions were: linear gradient from 20% to CH:CHROMATOGRAPHY_SUMMARY 80% B; 20–20.5 min: from 80% to 20% B; 20.5–28 min: hold at 20% B. The CH:CHROMATOGRAPHY_SUMMARY column oven and autosampler tray were held at 25 °C and 4 °C, CH:CHROMATOGRAPHY_SUMMARY respectively. CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME EMD Millipore ZIC HILIC (150 x 2.1mm, 5um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS HESI #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS ppm MS_METABOLITE_DATA_START Samples A1- mouse A kidney in buffer B B1- mouse B kidney in buffer B C1- mouse C kidney in buffer B D1- mouse D kidney in buffer B A2- mouse A kidney in buffer C B2- mouse B kidney in buffer C C2- mouse C kidney in buffer C D2- mouse D kidney in buffer C A3- mouse A kidney in buffer C_Ellmans B3- mouse A kidney in buffer C_Ellmans C3- mouse A kidney in buffer C_Ellmans D3- mouse A kidney in buffer C_Ellmans pooled sample QC pooled sample Qca pooled sample QCb pooled sample QC 1/3 dilution pooled sample QC 1/3 dilution a pooled sample QC 1/10 dilution pooled sample QC 1/10 dilution b blank1 blank2 blank3 Factors Factor:buffer B Factor:buffer B Factor:buffer B Factor:buffer B Factor:buffer C Factor:buffer C Factor:buffer C Factor:buffer C Factor:buffer C_Ellmans Factor:buffer C_Ellmans Factor:buffer C_Ellmans Factor:buffer C_Ellmans Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- 1-methylnicotinamide N/F N/F N/F N/F N/F N/F 128997 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F "2,3-BPG" 1246560 604112 586483 1590171 1682733 1038654 1811803 2080617 5529772 3911953 9404219 14580854 2704881 3043735 3263495 403719 616832 412050 496668 N/F N/F N/F 2-aminoadipate 32118866 14451438 21477212 26566000 37670194 23948264 49496174 33097373 52649918 43684996 59939791 58369613 43245389 32403971 42241974 19551022 19852442 16691790 12274964 N/F N/F N/F 2-aminobutyric_acid 27371597 14002207 16525130 18950900 28887432 16876434 22222047 21720968 16363357 N/F 18917842 27460461 28314916 26513483 29658011 9151243 6833311 6201543 6527863 N/F N/F N/F 2-hydroxybutyric_acid 118272763 15070690 21511474 62901259 97082053 39834489 73138518 58860417 23924430 N/F 7884048 18364999 36055719 39730724 45479460 10032505 12278066 12203779 6458061 N/F N/F N/F 2-hydroxyglutarate 288977759 102400985 149765868 332945565 895423623 1226039510 1582254974 1590503035 608394206 908409811 984732509 1133924955 825683993 871727389 972402332 356715763 468405463 321678496 300131681 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 N/F 2-oxobutyric_acid N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 3-hydroxybutyrate 128106675 31478523 51901860 235689931 106356805 76386168 165537061 208518749 74465602 74422921 130166425 278853675 127703338 143126111 141839656 40295497 41875951 30093714 23129110 N/F N/F N/F 3-methyl-2-oxobutyrate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 3-methyl-2-oxopentanoic_acid 990117 635254 934153 2873779 1288004 383510 4563543 2615958 N/F 2740260 1298502 4455023 1752078 1760943 1809292 N/F 674353 N/F N/F N/F N/F N/F 3-phosphoglycerate 32687711 14587060 17971296 48653251 38497331 32302570 76417052 63202101 63643117 43840095 118594139 126334230 47781590 50191294 55828335 10839584 13353349 7889766 5158572 N/F N/F N/F 3-ureidopropionate 47048978 12995338 15063450 42955607 34996623 27047155 55510238 41452630 30601363 31370568 39693396 54520144 32953727 36000479 39024877 11471535 11915976 8141503 5917584 N/F N/F N/F 5-Hydroxyindole-3-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 6-phosphogluconate 1129331 150627 270913 1256695 831116 619625 1228269 1122446 821131 488685 1056189 2060958 816485 953420 1029425 132554 168642 96682 106795 N/F N/F N/F acetoacetate N/F N/F N/F N/F 6806135 5599476 4166018 4883965 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Acetyl CoA 8200428 2628461 5146526 10382826 7615658 5502382 14440344 10632368 3662572 5505691 8084484 15555199 7129144 7708449 10313063 1876521 3273466 1789926 1891655 N/F N/F N/F acetylalanine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F acetylaspartate 3905796 1718253 2393529 5360208 4332251 3499764 5033694 5338016 3702814 4581354 4315093 6574585 3615230 4560457 4704617 1733748 1884312 1375362 1060740 N/F N/F N/F acetylcarnitine 6693916390 1513360051 3723481910 8097284676 5183878026 3032755130 7234597414 6964950702 3934010530 3014339558 5968022075 8253886927 5042172222 5375232885 5862493077 1812283951 1994449097 1474537183 1322357147 N/F N/F N/F acetylglutamate 5510162 2557523 12279666 10076776 5873310 5203224 14973929 11996117 4919351 7446178 13374235 12680966 9411331 8589292 9952542 3410942 3679001 2552369 2201019 N/F N/F N/F acetylglycine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F acetylmethionine 4135237 1044591 1643612 3878413 4933797 2934509 9608602 4363982 2767107 1002873 4552529 4310299 3595794 4385239 3702006 1026250 1051137 1031589 458034 N/F N/F N/F acetylserine 18855913 3981218 5846674 18082173 10206235 4012170 11935842 12769528 8215004 7963929 9073861 15178230 11618146 11055947 9727178 3965757 3493769 2962466 1942754 N/F N/F N/F adenine 986098320 216525366 282337632 468949649 948571553 557315520 1010455432 625533385 554971984 299519542 556026072 574300028 520568885 558965168 632772356 180914647 200926926 162593311 109981402 N/F N/F N/F adenosine 4468661 1716226599 1603535370 1617762781 10668515 184431311 118451599 156032252 2346464890 1308628449 2179104150 2715215305 2017481162 1165085709 664620436 979353971 725781398 808610731 379253247 N/F N/F N/F ADP 116465644 28120449 46102829 167930852 66995024 46993323 134531153 125733023 62104610 57088867 105649842 165849107 85471722 85883080 104697149 18342787 29069274 19018398 18661267 N/F N/F N/F ADP-ribose N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F AICAR 3355488 291492 561732 1820819 2656548 726032 2138158 1285330 2145125 424630 1512544 2231721 1614611 1545433 1735766 285649 475426 341898 269237 N/F N/F N/F alanine 603955964 166936025 259337869 447894101 503274613 357688824 480106418 472955977 527781612 301223805 510931957 464077164 431036707 435357053 466101569 194590046 203303961 167112549 125235414 N/F N/F N/F alanine-13C3-15N N/F 2803758 N/F N/F N/F N/F N/F N/F N/F N/F 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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-Ketoglutarate 5236764 3302054 3032358 8591090 20947001 41407489 36904756 38407128 15490166 28958092 32555412 25703596 33374966 25355984 23711428 15243730 16763253 16981299 8402482 N/F N/F N/F Alpha-Lipoic Acid 27506848 23468962 23270754 32822869 10123286 8639571 7414635 8845747 695525 945692 761253 749827 2950878 9598867 10886575 894290 2133689 1117887 1166490 N/F N/F N/F AMP 701266591 234320789 320055765 925820036 530912703 409087321 909741411 681523890 388907360 299440475 616335168 910624679 584207696 574170932 603545180 229039121 243998506 193494757 173707269 N/F N/F N/F anserine 156551952 30271809 76554945 256381543 192034768 164828504 479110429 328998651 154875277 130243308 382913434 430733871 218789714 243065602 270456114 40146056 39517428 29880716 23098787 N/F N/F N/F arginine 1705973244 429404340 578115664 1186514369 1512550640 881850034 1415956702 1212438493 1412231966 771476052 1145182942 1509032216 1106207725 1168159167 1288955641 459048618 492090549 382749005 375732767 N/F N/F N/F "arginine-13C6,15N4" 87409989 137679331 123108423 87382249 75102035 99213382 85036759 92360354 90297267 100505516 89326110 86778964 86648230 93711307 101168031 36158288 38173186 29744457 28829776 N/F N/F N/F argininosuccinate 47819134 9635207 13792827 52016619 46411800 31600583 50336926 59748924 44014275 22151169 41771018 54447172 43719463 45844202 46431238 10021420 10288119 6996823 3405993 N/F N/F N/F ascorbate 678270468 206338625 326123919 619206246 31685395825 33551646984 31354132399 33706234396 42209287598 41894181487 39367549359 38907586569 22610759478 25986797829 25928172881 13060440665 14517829464 10271588507 8931528887 N/F N/F N/F asparagine 43915227 8586161 12768628 27688681 42781740 23645350 32709581 29974118 42953071 23009036 32092592 35939034 29164443 30441791 32377445 11314143 11992727 8671268 5817496 N/F N/F N/F aspartate 1058457056 388577257 792143421 1206394730 678236244 377300632 1226786365 759261578 552413966 309365240 997297308 969902366 715846066 721978544 737688592 302526105 339604080 309500388 255799596 N/F N/F N/F aspartate-13C6-15N4 6593422 13293344 8560409 5168718 3410936 3951537 3310217 3357346 3927968 4092157 3243863 2959542 4056493 4269174 4485142 1687393 1963917 1505772 1405293 N/F N/F N/F asymmetric dimethylarginine (ADMA) 111532638 28289235 31940855 164561846 96748974 59747400 144933750 137353064 56627350 45631462 67081298 178418136 86337729 85341325 103665454 25554898 32157384 22041346 22345648 N/F N/F N/F ATP 11638168 2482319 3448545 19573596 4429443 3014345 7719283 14518004 5974437 5829197 9845140 18036735 7488914 7530759 10721628 1363216 2545211 1268775 1468829 N/F N/F N/F beta-alanine 47375105 12859489 21799387 54276280 43121736 28298106 61473111 53466302 34652776 24233270 50879128 66726066 39378871 42902743 48927681 14360699 15782701 13187863 7993474 N/F N/F N/F betaine 26604006518 9785635988 12776395682 31717025359 30496691106 17377372765 34453351735 24150826307 14543529417 12995641300 18585366124 37881208043 23798529045 24802849877 26536189461 8851793274 9643581811 7228284324 5634915250 N/F N/F N/F biotin 751993 N/F N/F 499059 274920 307442 395414 548943 691707 252143 N/F 311517 280066 426871 484834 60263 60709 N/F N/F N/F N/F N/F Butyrylcarnitine 982000897 180305532 388254772 937298121 758361411 436584221 1114630754 821562574 388668194 296191589 509875114 791072863 505465329 545957057 632604767 170900038 198821902 143210335 135680342 N/F N/F N/F C5 Carnitines 203090735 28352063 49328400 125585027 166698662 71629562 153476340 120910734 113322682 56437517 84907066 150917871 96294636 102421887 121510009 30498784 36482243 24792698 24258867 N/F N/F N/F cAMP 3303431 1114700 2195785 6212584 2418006 1839610 5047802 4603970 2082157 2622759 3878785 7073806 3444054 3915341 3712997 786543 907952 848690 599722 N/F N/F N/F Carbamoyl Aspartate 1268905 800416 1013458 1644443 218472 N/F 288120 159309 188339 N/F 220132 262189 318853 284951 287080 225545 N/F 272714 198332 N/F N/F N/F carnitine 20870324916 4436911070 9899345847 21081235902 17093443698 10451152864 26142530851 20415716906 13820624013 10083418915 19396970188 24604746251 16154388182 16390859257 18706201756 5530268151 6069810187 4552576508 3905749922 N/F N/F N/F carnosine 94783760 47215678 87366584 144766970 78127114 80408163 168570692 123817652 84147548 69321153 172017834 149477237 120295735 117524477 135479684 47039889 53802224 42016492 35295600 N/F N/F N/F CDP 573164 132120 230590 874310 237150 98286 381739 503876 223197 261765 326076 540866 292109 322104 408256 46674 115604 63942 49691 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 choline 166708962 59320816 107100880 171320056 165678714 107878261 194429304 142217587 110252120 155011612 116032220 215059343 137174677 143437309 156794500 64893008 67026967 50304149 44825323 N/F N/F N/F cis-aconitate 19269853 3122555 4778710 22743349 55838499 42149993 74361024 63001195 18666561 20378509 28445957 41600318 22245068 25392519 29518651 5188245 6931050 5219742 3128016 N/F N/F N/F citrate 168646891 14951004 38521432 330277487 165284698 109613001 366319115 311131289 41640086 89253927 91467942 294207135 95956885 122817462 161469342 8307697 8742155 N/F N/F N/F N/F N/F citrulline 88066334 43749028 74097173 87612271 107132203 76214654 124820677 95233375 73506956 113501340 94853879 124317158 100027586 95184868 101160634 45522701 46975901 38068670 28499752 N/F N/F N/F CMP 4567746 1613560 2443498 6616599 4615498 3879469 8103131 7296664 4322120 3152336 7019723 9587978 5097557 5334595 5792697 1573038 1882106 1571130 1314627 N/F N/F N/F CoA-Ellmans N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Coenzyme A 31782534 14231939 17417710 37488769 22301946 29483893 50422045 50128652 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F creatine 14080306778 4884845908 7354527352 12002986144 10964820444 9718499932 12167941064 12886759265 12178289268 8064823500 13299973288 12344921756 10883533898 11175719280 11803313883 5289557478 5714630733 4542390007 3783366866 352050 360363 N/F creatinine 367146221 112573403 165716146 603811433 364179632 236432364 745935963 563409718 197293316 306386972 337636997 747177825 354317594 381635883 414830737 109501870 128422388 88385109 68570709 N/F N/F N/F CTP 27241 N/F N/F 59197 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 33279 N/F N/F N/F N/F N/F N/F N/F cystathionine 18059887 3915084 5616035 15602223 15711530 9332586 17704343 13997495 13314420 7578888 14985359 18033240 14643661 13761492 13315442 4763662 4891084 4130196 2641066 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 cysteine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F cysteine-glycine 81168943 10365275 35410276 73217855 85550716 94547893 275134926 116119306 530419 234266 639077 728984 448263 654193 624267 156076 N/F 112933 N/F N/F N/F N/F cystine 138103645 26681818 20116444 57241719 223327038 111330071 258696520 198320045 25946724 36839733 44908284 11876042 91626685 60023158 47924820 24686043 18628313 19395188 11329770 N/F N/F N/F cytidine 46001451 8293469 15711524 47645372 34357013 9961017 26071161 30537293 14258920 32843463 16510739 45442407 22245628 28290024 32683399 7016411 7007750 5241902 4214878 N/F N/F N/F cytosine 22095376 3110498 6098095 22418983 16379474 4884045 12365761 14025936 6357572 11027276 6739666 21687247 9464761 12709158 10914085 2844097 2499661 1613141 1320032 N/F N/F N/F dATP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F dCytidine 6658236 1254821 1743261 4410544 4372128 1508840 3810399 3203796 5598571 3111393 2973153 5709620 3326554 4516309 4637042 1580865 1528862 1014931 1053442 N/F N/F N/F dihydrofolate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F dihydroorotate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F dihydroxyacetone_phosphate 26871863 5752069 13683426 32599209 9295660 8913479 22312761 12968366 7340546 9720692 18092726 34158575 15301339 14883736 16665598 3615924 4243242 2979216 2065575 N/F N/F N/F dimethylglicine 97657804 15809070 34362126 64285738 86890518 49899651 76719483 67771568 65717352 49438154 77497039 115828919 59360358 65267660 71117113 14628173 17498894 12370133 8570602 N/F N/F N/F dTMP 77804 N/F 59779 320722 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F dTTP N/F 158953 35539 N/F 113112 379705 N/F 194046 121873 397469 79916 N/F 275892 163054 179763 407893 426964 511085 338013 N/F N/F N/F dUMP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F erythrose_4-phosphate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 984913 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F F6P_G1P 13617290 4005104 5831601 15802910 10058664 7013010 13725796 10650306 7730020 6645292 10102333 15735687 9746588 9863641 10399439 2854637 3330383 2670463 2045568 N/F N/F N/F FAD N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F folate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F folic_acid N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F formyl_methionine 7667587 1930142 3781707 15126358 7723077 4958497 20170403 14497602 1822282 3349480 6547176 13940288 7026403 6950954 7670134 1610721 2120919 1621669 1367913 N/F N/F N/F "Fructose 1,6-bisphosphate" 2075166 1685925 2677246 4367226 3687018 3666836 6082549 4804421 7811991 6885028 9940712 15862164 5112340 5585036 6646858 1546759 2300372 1107133 937420 N/F N/F N/F fumarate 26734911 17917238 13238763 44982760 32484959 21369326 41476374 64523189 33454762 21019237 46484169 54887880 33540023 30832637 36303615 15659768 17466595 14808839 12004620 N/F N/F N/F gamma-aminobutyric_acid 106230802 18679970 17444305 46083251 93949228 45994077 65123826 36952807 58166516 29042838 32396175 59280356 52671807 46966151 58259891 18662437 17603790 14655131 11239923 N/F N/F N/F gamma-glutamyl-alanine 35140555 9420703 14277377 35756552 44958488 30719758 59060845 41321149 55605720 19813691 57239680 52384400 37456391 37820240 41977829 10726273 10242907 8322877 5812893 N/F N/F N/F GAR 169904 N/F N/F 108161 95761 N/F 69548 36773 106572 N/F 62115 151632 98674 61772 65509 N/F N/F N/F N/F N/F N/F N/F GDP 8212522 1827179 2945348 7869573 5319748 3027285 7181000 5537750 4546096 4133564 5615870 10095316 5423266 5343361 6227348 1107405 1679216 983604 964050 N/F N/F N/F glucose 40812954 58631942 59115952 181387137 26081541 54770663 83985739 118285939 21189290 46835248 75990125 160479033 78432161 73442784 67874765 31128631 30599297 27704515 21161789 N/F N/F N/F Glucose 6-phosphate 4900615 1241470 2029162 4793549 3383124 2241380 3943738 2812555 2534331 1406972 2544653 3203690 2717666 2974340 2973979 686977 867573 672761 512851 N/F N/F N/F glutamate 2540513934 991561576 1130619158 2286990566 2214766464 1433031008 2933988717 1937420262 1589752675 1053894249 1994360911 2277824110 1796222816 1854825149 1918957763 704064519 801424304 672427785 586520524 N/F N/F N/F "glutamate-13C5,15N" 5677901 9936251 7434191 5713918 3559459 4047106 3503542 4021387 3944103 4432678 3729082 3764966 4495805 4253247 4496679 1650277 2063800 1545406 1351788 N/F N/F N/F glutamine 3032787464 1362147480 1435587478 2709019711 3467859305 2835037086 3516413055 3301175698 3321642259 2457358737 3160346167 3639545357 2890598480 2937937811 3160849284 1388393523 1361961848 1183975205 887103603 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 glycerate 394968234 402236552 371849720 331461440 80248937 82694239 81558516 76003750 119259446 118434594 111187137 114284752 171940102 189788617 184989732 48788302 51894352 43667357 32243805 N/F N/F 1366169 Glycerol 3-Phosphate 216802781 48063195 75844890 194087824 201888495 118566915 230092304 191572840 172248157 94057416 180496630 252745175 159861078 165876986 176511394 52705122 56390779 44545768 34248124 N/F N/F N/F Glycerophosphocholine 55184078629 21081964852 37119123679 56714329070 57067806809 38118136366 64322987444 48630275516 39470325911 52154146996 41169364603 67745776688 48750237652 50082494220 52361382366 24340852797 25877280664 20405721516 17999993392 363558 354329 N/F glycine 113047952 32607448 44905596 96874516 112758018 77474239 152423634 110516544 91173719 50659200 117700149 119547165 96331237 91814350 104323769 32058089 34773001 27674228 18947744 N/F N/F N/F glycine_13C2-15N N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F GMP 82402809 26001793 37454910 94869478 77351799 59750173 118412738 96754975 67221133 52012664 96218791 130331573 78872395 77037488 83973930 20830692 27698317 20755499 17632391 N/F N/F N/F GSH 2174865689 759088741 1529657044 2170504668 1009103997 1135171939 1713378565 1409054181 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F GSH_13C2-15N-Ellmans N/F N/F N/F N/F N/F N/F N/F N/F 3654675 3152961 7820665 9517483 2762157 3620140 4440312 429535 715435 475410 392232 N/F N/F N/F GSH_Ellmans N/F N/F N/F N/F N/F N/F N/F N/F 95047972 85150323 211470556 303788343 100843820 107879421 131880487 16426686 24826521 15077537 12488626 N/F N/F N/F GSH-13C2_15N 4631561 7698559 4482364 1020944 4089998 7332496 639897 1978766 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F GSSG 218950834 14702120 105127209 441297945 45045434 20958830 129926077 71523761 4448570 13062954 35308891 21125017 84462204 76607609 74104256 16928760 17911378 18076964 14646942 N/F N/F N/F GTP 503809 61528 79535 582688 293771 112686 325962 468157 251912 221390 351508 752950 230571 275801 386302 N/F 57281 N/F N/F N/F N/F N/F guanidinoacetate 1561016757 477149199 651091482 1527956317 1298953795 975990535 1486339451 1488379042 1262334224 757735951 1348707039 1648011785 1278309050 1231231680 1349710183 499180734 529198900 429479737 315974995 N/F N/F N/F guanine 46419490 14980532 13628799 21785832 41834524 22525934 29367998 19499316 29398034 22724942 21277155 24919629 21006278 27907780 29831864 9375061 10835077 8608692 5888546 N/F N/F N/F guanosine 115534493 30374073 38520879 77552045 165419430 88921759 151027634 100159616 111529998 56362114 96017591 89947899 77923947 102767124 102978708 27360524 29426786 21839443 18832912 N/F N/F N/F histidine 1117090739 258184082 261869172 1088800081 832648039 615243843 956680430 1004827118 799660827 432624904 821271974 1167492957 903101491 801544340 948620332 352763521 340747832 281634162 228536320 N/F N/F N/F histidine-13C6-15N3 50144020 72029016 49273613 61581202 48337470 71125893 49618944 62150819 53031314 51884564 57995532 53380158 62379147 56724421 66516388 25788425 25332552 21145340 16751480 N/F N/F N/F homocitrulline 33096860 6644869 27751531 53336218 29601839 16260611 67756020 53451667 29458466 13292662 68415098 58049306 39617502 39048615 42757207 13088307 13671240 11179523 8635922 N/F N/F N/F homocysteine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F hydroxyproline_gammaALA 9231948 1770551 2458248 8801038 10393707 6730403 11865505 11588269 10575007 5494378 8913545 13109715 7431548 8046646 12445093 2745273 3939140 1842326 2453298 N/F N/F N/F hypotaurine 72187315 19525012 32492733 71127092 75534993 54063776 114854186 73709863 22351146 25392053 45289439 71775231 54222073 57598897 63997390 17882531 18748754 14649112 10191003 N/F N/F N/F hypoxanthine 7227083035 2001916607 2276796144 3502333277 6021584973 3687635604 4822121999 3551501211 5907852794 3035387576 5076375572 3926562600 4070894488 4427652809 4567327451 2078451919 2178606636 1719638687 1430346177 N/F N/F N/F IMP 276828017 49939544 65305033 237356094 319209731 113142990 185133929 226093315 184499961 103395794 162770873 270798161 170281784 173215235 194981924 54089790 57101800 46697653 36118870 N/F N/F N/F indolelactate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F inosine 2478733587 673079591 741144586 1311830973 1926729845 1446351817 1649040274 1407391883 1715108694 948080542 1551657844 1052999214 1283168071 1530983201 1590211324 679706318 767403448 586441059 587604146 N/F N/F N/F isoleucine 346068253 62924168 84915770 195473847 204401250 107199861 146002069 159297914 265792102 114300146 155297065 175722032 190708027 196886334 184596354 69498816 79271590 57187180 45189617 N/F N/F N/F Isoleucine-13C6-15N 31109177 49486072 46779360 27948655 17969288 26509323 19939134 23086383 28299709 32095066 26996341 16794273 29001602 27368542 32709347 11377119 12222782 9647467 6958518 N/F N/F N/F Itaconic Acid 46957161 17071630 32188143 99801569 501563668 775549190 938099135 949010469 292140810 536784742 537242045 664020543 428419595 463755621 579857556 204422649 265920330 189052452 187869280 N/F N/F N/F Kynurenic Acid 2744794 822940 1007636 2822774 1769093 1129914 4662592 2367174 1345021 2519350 1717212 3160781 2035448 2609983 2357959 883011 969248 735711 592980 N/F N/F N/F kynurenine 1335682 459779 843152 1938483 1231194 766663 2406030 1840730 1035388 1382971 2577813 2827417 1042110 1454977 1641261 399215 443923 265122 186812 12610 N/F N/F lactatic_acid 9247648888 2162599862 3361308402 7761281756 7217126147 4339357535 9834577098 5336021363 5085156322 3524658121 6530136554 8668921492 5677017055 6378137772 6249811502 2013091936 2076879887 1636112759 1094085273 2891040 3307838 N/F leucine 844190918 125451204 171018245 581203796 625331944 299551636 577285861 529853549 555559360 264768435 450888649 708346669 393673162 452845487 487547337 142590034 143201412 115907498 94214911 N/F N/F N/F leucine-13C6-15N 44941839 44983421 40479101 42825016 33379639 36870249 36638223 39400621 37834239 40905638 42866361 41874082 34623474 38809539 38781431 12533284 12099946 9212953 8467331 N/F N/F N/F lysine 415723453 72054584 108867999 280908534 374967770 166966463 365903488 286343476 328530917 155590809 289548438 381058314 258586045 269262921 274440552 75176075 80656860 61748093 56433648 N/F N/F N/F lysine-13C6-15N2 15275568 16362655 14654127 13756955 13458223 13862722 14676625 14741538 15148108 13822879 14617620 14502644 14302776 14578146 14847814 4114388 4397787 3171959 2904454 N/F N/F N/F malate 362752498 261230175 206811819 600978035 394446237 298514252 496511594 768133345 441394034 282354153 535582423 757963247 426237389 422956256 477582261 239776968 267273279 217218683 194613422 N/F N/F N/F mannose N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F methionine 447346767 100186413 228070006 303257597 396740090 212752916 584157523 355855293 395036348 206670704 490210015 363099563 318983173 347382653 355372197 127807923 120726585 107483216 78364701 N/F N/F N/F Methionine sulfoxide 19031767 5455689 27018470 23429072 20471568 10794651 72347974 26463555 14707803 10368555 61980616 32358628 29093807 35608588 35440782 7604584 7429541 6182052 3597846 N/F N/F N/F methionine-13C5-15N 46592403 66139003 59890587 35295358 39388141 46799843 38167619 46853189 49820282 56729359 46832398 34942434 42235482 44047491 45604589 16225256 15237568 13020908 9732207 N/F N/F N/F methylthioadenosine 10543090 2415155 4603095 10881525 6694898 5503339 15413702 10329527 4843397 2780584 7073058 9959087 6615147 8104078 8655086 2513057 3323011 2271034 2296448 N/F N/F N/F myo-inositol N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N2-acetyllysine 62294806 8842538 28680120 57879648 64787618 33932265 102227617 72756401 60519889 28376053 105671913 91904796 53274910 66182324 69776167 15700000 15897392 11105463 9640842 N/F N/F N/F N-acetylcysteine 4455096 571349 1045500 3900807 4611681 4457465 11003632 7955462 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N-acetylglutamate 5795673 2557523 12279666 10076776 5873310 5203224 14973929 11996117 4919351 7446178 13374235 12680966 9411331 8589292 9952542 3410942 3679001 2552369 2201019 N/F N/F N/F N-acetylglutamine 104871427 25298701 40746298 86923712 94532826 48613316 125713176 117710680 95018074 66784376 111828045 137907045 70251840 88012771 92771157 28195619 32530020 23634304 20166494 N/F N/F N/F N-acetylmethionine 4135237 1044591 1643612 3878413 4936705 2934509 9517190 4363982 2767107 1002873 4504472 4310299 3595794 4385239 3702006 1026250 1051137 1031589 458034 N/F N/F N/F N-acetylornithine N/F N/F N/F N/F N/F N/F 972424 884447 612723 N/F N/F N/F N/F 640831 N/F 259584 N/F N/F N/F N/F N/F N/F N-acetylphenylalanine 3170436 449504 1237756 3305635 4201507 769239 5252234 2775290 1633849 1598689 2325480 2566601 2684164 2699781 3113121 1085295 1046218 963759 632875 N/F N/F N/F NAD+ 978756953 248079895 390714282 914575190 805135216 514694524 1075306734 845904789 635744026 488161086 833420101 1043677137 690318205 715601436 806631303 251294736 273861070 206034113 190448221 N/F N/F N/F NADH 162402161 13439286 26651059 116063249 28631825 16378972 22624804 22205691 63451865 21575252 32016696 83333428 50747730 45090508 55170035 16791856 15931900 12771148 9903518 N/F N/F N/F NADP 95424455 29131062 50011319 89161519 72211214 53497410 105129944 81992170 66963590 56347340 97472495 120848478 77928241 75555018 83025578 24287638 35244383 21866994 18764525 N/F N/F N/F NADPH 288124 2522904 N/F N/F N/F N/F N/F N/F 252309 3034672 N/F N/F N/F N/F N/F 130119 N/F N/F N/F N/F N/F N/F niacinamide 2266485166 1103701609 1230634105 2576174697 4437973590 3013072562 5704753006 4078806044 3654714824 1977779223 3996103391 4410505010 3135611380 3128174179 3448387906 1142230817 1128705850 934674386 630401397 N/F N/F N/F Nicotinic Acid N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F O-phosphoethanolamine 456654130 123215630 172627053 453925480 440626749 267462291 549483710 435230092 329153093 207677844 396334847 603335162 363716194 392350098 405218580 119062585 131506856 103327089 82429953 N/F N/F N/F ornithine 44174729 10187457 12451744 27282506 40810174 20006549 45071340 32838823 32756271 17102709 31958286 37791372 30171466 27777642 33150247 7499892 9045577 7783312 6804290 N/F N/F N/F orotate 9291752 2495432 4023231 11968604 6933108 2860955 12033522 8293930 4203950 4042884 7490443 14736299 6066311 7394984 8678075 2824335 2958892 2301012 1757065 N/F N/F N/F palmitate 466298824 104546909 164395619 293773118 478847566 285181103 458467715 795330101 337464127 289048507 388752440 433947820 335960555 360753294 397429113 131266717 139835005 120051196 120029663 N/F N/F N/F p-aminobenzoate 13926015 2068177 5538462 14271544 10384201 4064649 22518301 12052179 8335022 3899772 16287423 16580321 10453960 11422490 11895471 2895391 3488456 2496505 1552542 N/F N/F N/F Pantothenate 771800847 141164172 399353375 434613674 670189066 336676566 700337728 481364911 551313455 432835679 547877667 588906646 541849642 605467986 653557325 188973857 219421049 155918595 131845047 N/F N/F N/F Phenylacetyl glutamine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F phenylalanine 1170343977 196587944 323395293 828730010 1038287749 467081109 931157088 776348971 1215317890 691986347 1047298937 1312345179 706821010 826960851 847807827 237265595 247879974 188425027 132233110 N/F N/F N/F phenylalanine-13C9-15N 97031175 105573132 98985150 87218557 82355997 83521539 86423463 83875282 118808980 137464123 121192521 110239117 84508572 100856813 101619314 28515597 29540272 22902791 16635035 N/F N/F N/F phosphocholine 10185067243 1812995335 4403963436 10005751963 9029408128 5860638507 13669569514 9564760068 7451086512 4725734877 11050616752 12207031227 8216539193 8175625126 9149479459 2242401158 2493081754 1703472176 1295075914 191632 233007 N/F phosphocreatine 16645634 2585123 6803098 14976633 8974776 4864049 10082529 11164645 6555389 6306402 9020866 14656522 8382295 9681386 9671058 2534494 2586744 1998582 1539506 N/F N/F N/F phosphoenolpyruvate 8620290 1335495 4169361 14648941 12043036 9087254 20219249 17365080 11437174 6558278 20796990 20029147 11482051 12603253 13304750 1419492 1412106 962699 568659 N/F N/F N/F phosphoethanolamine 320141644 75808156 114475549 310693742 303421626 183720419 368584116 289011186 227701319 144320917 266305586 404946549 240562353 250957418 260786621 74651293 81842066 62660664 45348454 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 Picolinate N/F N/F N/F N/F N/F N/F 1590741 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Pipecolate 105280699 18383610 31000644 91083352 99652961 50478024 114916714 81578466 74205050 45209299 73936232 130746818 70556224 76617560 85744605 20132282 20168396 14933990 11419453 N/F N/F N/F Piridoxine N/F N/F N/F N/F N/F N/F 4673531 N/F N/F N/F 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 2164042247 269844292 639610386 1119006332 1999936663 734952950 1693861851 1183555922 1583249818 718183515 1197344521 1545607291 1161042888 1255794147 1334494873 343478785 344381376 238968038 177939534 N/F N/F N/F proline-13C5-15N 178851160 173413609 165386515 147871519 149965380 153392092 152104399 153342324 157951630 161851887 149322603 152994001 145808635 162278967 168481384 46435631 46579050 33112725 24170209 N/F N/F N/F propionylcarnitine 603110039 112241752 171779141 608366316 504682100 300928494 616552149 557603663 349865858 189964753 333648784 676071206 360520416 406928983 452193383 112038658 141387675 94137689 86960754 N/F N/F N/F PRPP N/F N/F N/F N/F N/F N/F N/F 52016 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F pseudouridine 9163704 3376308 3203757 12170350 5754650 3518379 7169721 7120686 4027920 5533030 5556733 12040394 6122571 6583626 6905195 2610882 2842271 2397774 2033765 N/F N/F N/F Pyridoxal 2627908 486627 786907 1535815 3840498 1604502 3133483 2401213 2298384 1182264 1932750 2702446 2629800 2582127 3292224 754852 1231348 843891 1086526 N/F N/F N/F pyruvate 14018323 8453441 11437325 17799672 12006417 5987209 29299994 15407860 N/F N/F N/F N/F 10509654 8394675 11000856 4394925 3891822 3003881 3108207 N/F N/F N/F Riboflavin N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Ribose 1-phosphate 14932172 2877790 3815830 11818099 9575540 4905447 12047779 7635072 5304927 4121965 7580068 12690518 7113634 7586055 8578231 2034393 2339179 1913675 1415667 N/F N/F N/F Ribose_Ribulose 5-phosphate 14932172 2877790 3815830 11818099 9575540 4905447 12047779 7635072 5304927 4121965 7580068 12690518 6959283 7586055 8578231 2034393 2339179 1913675 1415667 N/F N/F N/F saccharopine 16829809 2640027 4301333 17091317 16544136 11267976 20178280 17765802 14017607 7835433 18019786 19263989 14247874 13762973 15220301 3091101 2955518 2188024 1288269 N/F N/F N/F S-Adenosyl-L-Homocysteine 548692651 102995151 113076216 197388599 555319236 325370645 432768892 209513654 365608422 183993404 299560033 239775612 307052735 301266939 314844604 100923987 93980642 75125104 61871331 N/F N/F N/F S-Adenosyl-L-methionine 367573725 257665316 327769994 486692596 344553154 307030089 503334114 489451214 337176133 306109546 443314801 488023275 394445660 369710165 404359433 213956517 248189604 211843517 234224688 N/F N/F N/F sarcosine 5448567 851685 1508046 2999126 6739037 2062811 6138581 3069452 4758664 1716610 2894205 4435563 3118238 3148540 3829484 984886 891908 635817 274589 N/F N/F N/F Sedoheptulose-7-phosphate 21133430 3896570 4688416 15627981 12924460 7169424 13538821 8240676 9697625 6584591 11008838 14208935 9948938 10047866 10935084 2671750 3315266 2587728 2165394 N/F N/F N/F serine 47271621 9734827 14669622 34930905 40416871 25177869 41210407 35736804 38335662 22888383 31605326 42934966 32805856 33128293 34572820 10644419 11360279 9049442 5994574 N/F N/F N/F serine-13C3-15N 289039 1346602 1238142 814137 406392 893729 422344 574269 380131 837093 282194 318342 678277 852136 881021 175599 286381 120754 60557 N/F N/F N/F S-methylcysteine 3386705 537225 651866 1900674 4652024 1936917 5187026 2692023 2652173 1086707 2336827 3384750 2292939 2616759 2645069 604987 659710 538251 272864 N/F N/F N/F succinate 545126321 87382848 137706543 454592794 425814716 280952772 353332467 353861279 331388046 195353088 258370851 534780624 323334675 326507379 342313776 101720924 102908708 76829206 58091862 1507616 1358992 N/F taurine 5147004056 1927775454 2249258277 5324288738 3711309901 2732701298 4365678118 3995544446 2992615745 2192527239 3254954953 4682658115 3407056140 3499549960 3543247963 1312844022 1391911041 1131102446 816906011 N/F N/F N/F thiamine 139482 N/F 63929 174411 35468 N/F N/F N/F N/F 52178 N/F 93896 61407 N/F 53742 N/F N/F N/F N/F N/F N/F N/F threonine 229941625 40365068 75709674 181674842 196226741 105996675 240419378 174042411 166736385 99282955 181128986 234166887 167108068 163006122 165772415 43435811 47421724 35911565 26648072 N/F N/F N/F threonine-13C4-15N 9975761 10538600 10190472 9468834 7385632 9733642 7614870 9802999 9179156 9506890 9959758 8383121 9904581 9101915 9601401 2766767 2836336 2032646 1571910 N/F N/F N/F thymidine 520552 108740 140366 382802 368412 268295 468622 373097 196924 87138 251008 308245 246339 254494 254535 100077 95550 75320 61157 N/F N/F N/F trans-urocanic acid 24407876 9932543 8740754 31999417 9903130 20623656 23803348 37397999 11801605 21081758 24354618 47931925 18933409 24538572 24278341 7358291 6349945 5564030 4164902 N/F N/F N/F trimethyllysine 14932172 2877790 3815830 11818099 9575540 4905447 12047779 7635072 5304927 4121965 7580068 12690518 6761155 7586055 8578231 2034393 2339179 1913675 1415667 N/F N/F N/F tryptophan 288106810 61257323 88011769 192738922 252828189 137622361 233221655 216184623 220842082 139648153 202753523 245311424 159719484 194661374 191604643 60467957 61117289 49633145 39139357 N/F N/F N/F tyrosine 444419351 82377206 128514995 288861416 441770878 243636898 369408344 333251953 401343019 217746965 337276960 396784065 274139616 325064722 315408396 95869103 94749379 73619860 56011690 N/F N/F N/F tyrosine-13C9-15N 39385945 46941959 41633638 34164491 37833965 43275613 35417492 37732873 41668686 46490050 39120796 35835797 34803297 41451160 40011680 12104761 11574775 8812989 7045236 N/F N/F N/F UDP 52262192 12174080 19840731 52940138 47009009 27374233 62445705 54206532 39029859 24397110 49243748 72517204 40980221 42888682 43944019 12241477 13600903 11161625 8875822 N/F N/F N/F UDP-GlcNAc 93516926 20294911 35119766 83880907 82678433 51759836 107175342 87245975 63972547 45929864 79199573 114328108 68516639 71545805 73080622 19461580 24054014 19286349 16248043 N/F N/F N/F UDP-hexose 60738995 9444770 14195951 72819225 41252154 23291639 54740840 48161853 32462757 19542323 42692125 72610403 39982041 36715074 40498020 7953751 11141560 8245258 6997278 N/F N/F N/F UMP 40478397 12959977 25237398 77657749 34141947 30161073 68464668 63085453 29222927 25711545 51865746 92795109 45871087 43158824 50099920 11730617 14908216 11765605 9754588 N/F N/F N/F uracil 448551083 65505646 90653158 191709883 392037747 176311398 307487101 191444608 86714113 18723395 60091456 49724292 93378708 112786824 111875631 40708138 46952362 38719110 26818688 N/F N/F N/F uric acid 248735474 76207425 85934595 218940805 120333035 74744539 118421164 117646748 82377389 90249790 94626706 145836806 93265491 106821057 106840598 52566330 56689372 45798978 38679740 N/F N/F N/F uridine 26319582 4991998 7255753 18579352 19047495 9850133 17579058 14210035 11518904 6213980 12767639 14854201 14721903 13994421 13722911 4935692 4997086 4395129 3355052 N/F N/F N/F UTP 302650 22100 53581 602264 45908 N/F 125151 427242 97472 128889 83845 330030 135842 136515 229434 N/F 23393 N/F N/F N/F N/F N/F valine 383780754 49556250 84428856 186706545 275580013 130979628 245779966 223493907 321237899 139868629 270054669 254385939 224250193 211228228 235307988 63362970 63883017 49524627 37857391 N/F N/F N/F valine-13C5-15N 21514923 23606522 22641636 18716491 17137937 18778363 18517502 19239071 19986981 20377125 19051662 17637108 19260141 20154127 21374641 5714012 5651077 4567315 3472620 N/F N/F N/F xanthine 1097858951 325941834 361930384 563723601 527208350 271465063 413015539 248526417 457228776 261916266 408574869 357710826 376119787 378542798 384981038 205184252 215883952 188075776 157552994 N/F N/F N/F xanthosine 12839016 1745223 2084252 4855602 8325203 3418638 5770997 3808894 5463652 2766611 5051617 4668214 4449569 4835335 5222015 1669033 1767528 1414667 1154673 N/F N/F N/F MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name 1-methylnicotinamide "2,3-BPG" 2-aminoadipate 2-aminobutyric_acid 2-hydroxybutyric_acid 2-hydroxyglutarate 2-oxoadipate 2-oxobutyric_acid 3-hydroxybutyrate 3-methyl-2-oxobutyrate 3-methyl-2-oxopentanoic_acid 3-phosphoglycerate 3-ureidopropionate 5-Hydroxyindole-3-Acetate 6-phosphogluconate acetoacetate Acetyl CoA acetylalanine acetylaspartate acetylcarnitine acetylglutamate acetylglycine acetylmethionine acetylserine adenine adenosine ADP ADP-ribose AICAR alanine alanine-13C3-15N allantoin Alpha-Ketoglutarate Alpha-Lipoic Acid AMP anserine arginine "arginine-13C6,15N4" argininosuccinate ascorbate asparagine aspartate aspartate-13C6-15N4 asymmetric dimethylarginine (ADMA) ATP beta-alanine betaine biotin Butyrylcarnitine C5 Carnitines cAMP Carbamoyl Aspartate carnitine carnosine CDP CDP-choline choline cis-aconitate citrate citrulline CMP CoA-Ellmans Coenzyme A creatine creatinine CTP cystathionine cysteine_13C3_15N1 cysteine cysteine-glycine cystine cytidine cytosine dATP dCytidine dihydrofolate dihydroorotate dihydroxyacetone_phosphate dimethylglicine dTMP dTTP dUMP erythrose_4-phosphate F6P_G1P FAD folate folic_acid formyl_methionine "Fructose 1,6-bisphosphate" fumarate gamma-aminobutyric_acid gamma-glutamyl-alanine GAR GDP glucose Glucose 6-phosphate glutamate "glutamate-13C5,15N" glutamine glyceraldehyde_3-phosphate glycerate Glycerol 3-Phosphate Glycerophosphocholine glycine glycine_13C2-15N GMP GSH GSH_13C2-15N-Ellmans GSH_Ellmans GSH-13C2_15N GSSG GTP guanidinoacetate guanine guanosine histidine histidine-13C6-15N3 homocitrulline homocysteine hydroxyproline_gammaALA hypotaurine hypoxanthine IMP indolelactate inosine isoleucine Isoleucine-13C6-15N Itaconic Acid Kynurenic Acid kynurenine lactatic_acid leucine leucine-13C6-15N lysine lysine-13C6-15N2 malate mannose methionine Methionine sulfoxide methionine-13C5-15N methylthioadenosine myo-inositol N2-acetyllysine N-acetylcysteine N-acetylglutamate N-acetylglutamine N-acetylmethionine N-acetylornithine N-acetylphenylalanine NAD+ NADH NADP NADPH niacinamide Nicotinic Acid O-phosphoethanolamine ornithine orotate palmitate p-aminobenzoate Pantothenate Phenylacetyl glutamine phenylalanine phenylalanine-13C9-15N phosphocholine phosphocreatine phosphoenolpyruvate phosphoethanolamine phosphoserine Picolinate Pipecolate Piridoxine proline proline-13C5-15N propionylcarnitine PRPP pseudouridine Pyridoxal pyruvate Riboflavin Ribose 1-phosphate Ribose_Ribulose 5-phosphate saccharopine S-Adenosyl-L-Homocysteine S-Adenosyl-L-methionine sarcosine Sedoheptulose-7-phosphate serine serine-13C3-15N S-methylcysteine succinate taurine thiamine threonine threonine-13C4-15N thymidine trans-urocanic acid trimethyllysine tryptophan tyrosine tyrosine-13C9-15N UDP UDP-GlcNAc UDP-hexose UMP uracil uric acid uridine UTP valine valine-13C5-15N xanthine xanthosine METABOLITES_END #END