#METABOLOMICS WORKBENCH boryana_ptrva_20210421_155317_mwtab.txt DATATRACK_ID:2585 STUDY_ID:ST001763 ANALYSIS_ID:AN002870 PROJECT_ID:000000 VERSION 1 CREATED_ON April 30, 2021, 7:13 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 V) PR:LAST_NAME Petrova #STUDY ST:STUDY_TITLE Application of the redox metabolite detection method for mouse liver (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 liver in buffer B Factor:buffer B RAW_FILE_NAME=20200722_QEF1_HILIC_mouse_liver_AW185; Other="aminopterin, isotopically labelled amino acids, GSH-13C2-15N-13C2-15N" SUBJECT_SAMPLE_FACTORS - B1- mouse B liver in buffer B Factor:buffer B RAW_FILE_NAME=20200722_QEF1_HILIC_mouse_liver_AW186; Other="aminopterin, isotopically labelled amino acids, GSH-13C2-15N-13C2-15N" SUBJECT_SAMPLE_FACTORS - C1- mouse C liver in buffer B Factor:buffer B RAW_FILE_NAME=20200722_QEF1_HILIC_mouse_liver_AW187; Other="aminopterin, isotopically labelled amino acids, GSH-13C2-15N-13C2-15N" SUBJECT_SAMPLE_FACTORS - D1- mouse D liver in buffer B Factor:buffer B RAW_FILE_NAME=20200722_QEF1_HILIC_mouse_liver_AW188; Other="aminopterin, isotopically labelled amino acids, GSH-13C2-15N-13C2-15N" SUBJECT_SAMPLE_FACTORS - A2- mouse A liver in buffer C Factor:buffer C RAW_FILE_NAME=20200722_QEF1_HILIC_mouse_liver_AW189; Other="aminopterin, isotopically labelled amino acids, GSH-13C2-15N-13C2-15N" SUBJECT_SAMPLE_FACTORS - B2- mouse B liver in buffer C Factor:buffer C RAW_FILE_NAME=20200722_QEF1_HILIC_mouse_liver_AW190; Other="aminopterin, isotopically labelled amino acids, GSH-13C2-15N-13C2-15N" SUBJECT_SAMPLE_FACTORS - C2- mouse C liver in buffer C Factor:buffer C RAW_FILE_NAME=20200722_QEF1_HILIC_mouse_liver_AW191; Other="aminopterin, isotopically labelled amino acids, GSH-13C2-15N-13C2-15N" SUBJECT_SAMPLE_FACTORS - D2- mouse D liver in buffer C Factor:buffer C RAW_FILE_NAME=20200722_QEF1_HILIC_mouse_liver_AW192; Other="aminopterin, isotopically labelled amino acids, GSH-13C2-15N-13C2-15N" SUBJECT_SAMPLE_FACTORS - A3- mouse A liver in buffer C_Ellmans Factor:buffer C_Ellmans RAW_FILE_NAME=20200722_QEF1_HILIC_mouse_liver_AW193; Other="aminopterin, isotopically labelled amino acids, GSH-13C2-15N-13C2-15N" SUBJECT_SAMPLE_FACTORS - B3- mouse A liver in buffer C_Ellmans Factor:buffer C_Ellmans RAW_FILE_NAME=20200722_QEF1_HILIC_mouse_liver_AW194; Other="aminopterin, isotopically labelled amino acids, GSH-13C2-15N-13C2-15N" SUBJECT_SAMPLE_FACTORS - C3- mouse A liver in buffer C_Ellmans Factor:buffer C_Ellmans RAW_FILE_NAME=20200722_QEF1_HILIC_mouse_liver_AW195; Other="aminopterin, isotopically labelled amino acids, GSH-13C2-15N-13C2-15N" SUBJECT_SAMPLE_FACTORS - D3- mouse A liver in buffer C_Ellmans Factor:buffer C_Ellmans RAW_FILE_NAME=20200722_QEF1_HILIC_mouse_liver_AW196; Other="aminopterin, isotopically labelled amino acids, GSH-13C2-15N-13C2-15N" SUBJECT_SAMPLE_FACTORS - pooled sample QC Factor:- RAW_FILE_NAME=20200722_QEF1_HILIC_mouse_liver_AW197_pool1x; Other=- SUBJECT_SAMPLE_FACTORS - pooled sample Qca Factor:- RAW_FILE_NAME=20200722_QEF1_HILIC_mouse_liver_AW197_pool1x_20200722205818; Other=- SUBJECT_SAMPLE_FACTORS - pooled sample QCb Factor:- RAW_FILE_NAME=20200722_QEF1_HILIC_mouse_liver_AW197_pool1x_a; Other=- SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/3 dilution Factor:- RAW_FILE_NAME=20200722_QEF1_HILIC_mouse_liver_AW198_pool03x; Other=- SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/3 dilution a Factor:- RAW_FILE_NAME=20200722_QEF1_HILIC_mouse_liver_AW198_pool03x_20200722212702; Other=- SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/10 dilution Factor:- RAW_FILE_NAME=20200722_QEF1_HILIC_mouse_liver_AW199_pool01x; Other=- SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/10 dilution b Factor:- RAW_FILE_NAME=20200722_QEF1_HILIC_mouse_liver_AW199_pool01x_20200722215544; Other=- SUBJECT_SAMPLE_FACTORS - blank1 Factor:- RAW_FILE_NAME=20200722_QEF1_HILIC_mouse_liver_blank_end1; Other=- SUBJECT_SAMPLE_FACTORS - blank2 Factor:- RAW_FILE_NAME=20200722_QEF1_HILIC_mouse_liver_blank_end2; Other=- SUBJECT_SAMPLE_FACTORS - blank3 Factor:- RAW_FILE_NAME=20200722_QEF1_HILIC_mouse_liver_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 Liver #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 liver in buffer B B1- mouse B liver in buffer B C1- mouse C liver in buffer B D1- mouse D liver in buffer B A2- mouse A liver in buffer C B2- mouse B liver in buffer C C2- mouse C liver in buffer C D2- mouse D liver in buffer C A3- mouse A liver in buffer C_Ellmans B3- mouse A liver in buffer C_Ellmans C3- mouse A liver in buffer C_Ellmans D3- mouse A liver 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 N/F N/F N/F N/F 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" 383376 534204 504233 854721 428937 489192 725130 1139850 1292140 3124457 2379871 4380974 1147299 1306933 1498649 411401 492156 132042 N/F N/F N/F N/F 2-aminoadipate 28834853 38790504 21973393 28870933 23813350 22207876 22232072 29772618 26747473 38792020 42589900 48502393 24173003 37236298 23424331 16892652 13059609 4951604 3734761 N/F N/F N/F 2-aminobutyric_acid 30601513 53179303 42587397 53072255 53844261 19103961 30028204 57469120 24370758 55496134 37317419 79107577 51966391 45011100 58003822 23849657 17083085 7327290 N/F N/F N/F N/F 2-hydroxybutyric_acid 58842044 156154315 65001308 95662294 86049876 34776757 35348284 107127227 7413722 58952724 17373437 80902737 52652753 62952559 59329298 19342086 23688425 12180527 8544069 N/F N/F N/F 2-hydroxyglutarate 71824780 205575588 103299785 104931508 820297490 1213061936 855160659 814027335 680021353 612527420 760262317 610051564 547924556 538259855 588778438 312736397 323401777 191671422 152671900 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 114840418 417253327 90906574 215679843 154877867 89583235 47051102 229000432 48582922 284110007 63397855 290370166 155057223 166259738 163813306 60300135 56293171 25228991 20134968 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 743602 1005992 426619 785088 858253 392769 825604 1040967 N/F 723135 789494 1284869 N/F 973408 571895 424064 N/F N/F N/F N/F N/F N/F 3-phosphoglycerate 14959844 33306639 18635239 27353309 25782306 8519918 10346857 17080118 6721921 40797509 13965919 63934356 18717913 20402514 20365699 3852052 4278041 991923 1044531 N/F N/F N/F 3-ureidopropionate 23730004 76905984 39954098 26611645 35244492 16272205 22035673 31408066 12047399 51729516 31097851 27004140 29602078 31664805 33717233 10819482 10674835 4614300 3523839 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 2516256 5047403 2651571 4260338 3265944 2078646 1750062 3440481 1312661 5701260 2534148 5833741 3042647 3457766 3367218 838054 1074149 271637 280638 N/F N/F N/F acetoacetate N/F N/F N/F N/F 3412117 3325652 3299944 3395908 N/F N/F 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 21509825 52375286 28389535 24531735 30859720 17386918 18777445 36309316 10506691 45284608 25033658 35724611 27493018 29524981 28834313 9085402 9040361 3378786 3126093 N/F N/F N/F acetylalanine 1600927 2277373 1037979 3301660 2348074 468187 N/F 1615906 N/F 2282240 N/F 3669755 1968306 1116438 2118515 476841 638692 N/F N/F N/F N/F N/F acetylaspartate 8287945 14824922 4954373 9514560 11641047 6089266 3531737 12106368 5140785 11895313 3953627 13495935 9104182 9068048 9311864 4179118 3813782 1566054 1233429 N/F N/F N/F acetylcarnitine 3812753902 8602731277 4605172847 6943010787 4970575689 2320973469 2616282973 7014011608 1595079506 6121990083 3320829103 7909923965 4852819441 4908991971 5092516702 1870852020 1835852778 814622989 684734891 N/F N/F N/F acetylglutamate 72160091 159220641 162941608 186070274 91955104 57257332 97569924 201165368 37972670 124333347 117655241 222998872 129243182 127530194 134667251 55556210 51751367 24934992 20983213 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 3467680 7933821 3797493 7245224 5153394 1985660 1781382 7905985 1634186 5917903 3214484 10384425 4317050 4701994 5485472 1705462 1743078 717531 702070 N/F N/F N/F acetylserine 20268024 47990439 21632341 41100110 18690170 8124049 5827638 25854342 6006476 26597177 8648712 41049857 19853622 18936255 20067170 8199325 7520008 3598268 2825070 N/F N/F N/F adenine 80507979 137932203 78433854 93552421 164580977 77409734 92913991 227116560 41258091 106779531 129111415 108975025 84689940 126880278 107998738 33450617 32796216 14487998 10474125 N/F N/F N/F adenosine 850269386 3572996 491363326 641784250 1010115425 380153301 361246788 1093697138 161902548 735738808 318050726 563543662 494296120 302520424 446670924 231371018 172548091 112846675 92166311 N/F N/F 9051818 ADP 51536471 157217800 84876613 85505754 50961414 42203111 58490724 115755753 24582850 111532504 82078876 84845484 76698918 77577550 79350183 25117839 24540151 9361334 8465310 N/F N/F N/F ADP-ribose 5851200 27768328 6416477 21531703 7856942 6996773 3932437 21175430 2684276 18508497 4487610 27859943 12660238 12075550 12432333 4130962 4121537 1686023 1491020 N/F N/F N/F AICAR 1252276 1932250 1046473 1524515 1601261 417964 721465 1420972 505517 1421386 885453 1842126 1114690 1147698 1198541 359602 322918 141990 133934 N/F N/F N/F alanine 924629854 750396495 423651281 515329052 1152440138 298833277 317944879 541393313 552262861 642926057 367718349 636980862 575216325 587145877 617223913 235704051 227365534 97736060 78632322 N/F N/F 1506121 alanine-13C3-15N 705018 N/F 1690223 489083 N/F 2467597 2452994 1109209 2034103 N/F 1633510 N/F 1008094 1231714 1444171 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 4176902 10302979 6374440 6242103 32248121 35176970 32580111 26038947 30845652 24595989 27482151 22059172 22868302 16119456 24556941 15361017 13619866 6348554 4948208 N/F N/F N/F Alpha-Lipoic Acid 12400106 13676285 14255678 16401914 N/F N/F N/F N/F N/F N/F N/F N/F 397389 1409297 429800 1374476 1084148 165807 242245 N/F N/F N/F AMP 407477292 1044956764 612944263 851649995 402380845 234579721 247523995 526627331 131966250 603436135 236537945 812228456 469330714 455269346 477828110 200477734 201430411 93528752 81272855 N/F N/F N/F anserine 9096512 27244728 11293361 16867075 16782295 4859504 7126656 18092622 3269210 19693905 8235534 23789058 11677934 13299323 14199326 2837460 2445608 644186 587820 N/F N/F N/F arginine 58488140 17692502 35146149 72770597 72013628 43893956 40192390 122234091 77242631 190353725 82398614 289559785 94807045 89846288 91843314 36249240 34446449 15686056 14010308 N/F N/F N/F "arginine-13C6,15N4" 29737145 1461884 30976706 23977034 28047909 61457920 47308094 29388889 100367618 65702905 82982105 62897896 46794650 45105568 45895978 17132968 15863740 7600435 6558003 N/F N/F N/F argininosuccinate 9680273 33540491 16120341 44486436 16022349 9676398 9203514 35013955 3971669 25248422 12400922 58873862 24016559 24813462 23949668 3453304 3353277 402398 262114 N/F N/F N/F ascorbate 1603315219 2148248067 1295847570 1998343597 23460887454 24089195513 22733751794 22652363447 27728638738 27426815826 28600966559 27124652467 17413629846 18681281118 19548991453 9209641377 9811323528 5597425183 5074206958 N/F N/F N/F asparagine 22989678 46083937 20620102 36692021 32451401 16058365 15372009 37754379 14263558 37690330 18732622 48795561 26434534 29312304 29567647 11430165 10518238 5318136 4400895 N/F N/F N/F aspartate 102321710 148402829 103318074 119502114 74580728 29377089 32944967 83906368 25964911 75400158 38426942 83226945 57861556 58766658 61319826 35873053 35066734 24983240 19693416 N/F N/F N/F aspartate-13C6-15N4 4126128 2146677 4272631 3059263 1866652 2265940 2134729 1865799 2194797 1297369 1606725 909583 1874695 1705736 1612064 1150720 1045862 705445 478518 N/F N/F N/F asymmetric dimethylarginine (ADMA) 36308347 55488494 27863961 69828392 64738484 21542202 17286698 54784099 17873763 60757992 26193374 77266133 48363871 22234361 44389237 16436976 14240981 6925937 3743176 N/F N/F N/F ATP 3372227 7539046 5534804 4628583 3721592 3266291 4936274 8982800 3523780 8163661 12013856 4995299 6885838 4861009 5460507 1777697 1449852 602519 430350 N/F N/F N/F beta-alanine 75815058 102673430 49040475 56574021 94003719 34503423 28001554 56652046 32210489 91889674 38086976 76334677 60941787 60384059 63590574 22384979 20568600 7844320 7544147 N/F N/F N/F betaine 12841815263 24465352778 15659067210 17787115899 16873298265 6886898861 8934035985 19491170842 5798761484 19290926992 10858711991 22217581555 15019582052 14911789344 15514260291 5859772909 5649093894 2486249769 1943752866 3586871 3633647 N/F biotin 361003 1068573 81816 670398 386757 85464 N/F 583961 138533 969300 31823 1230552 570697 767216 676007 84818 96075 N/F N/F N/F N/F N/F Butyrylcarnitine 689449880 979589320 482068440 616594445 527153288 275678226 247286659 816575364 214754013 606626672 259036889 666228306 483186734 477364475 487758593 188728704 175829276 81862912 69991776 N/F N/F N/F C5 Carnitines 98204561 142311824 74884307 58576037 99622714 29316193 39928426 64298713 39139756 93761068 50539296 78827920 70584663 71311183 72249356 25350094 24057254 10020697 9689385 N/F N/F N/F cAMP 1758657 4092776 2048126 3063567 2319196 803597 1018303 3270278 639514 3218383 1739279 4224120 1929810 2282393 2577343 661391 608445 166450 232099 N/F N/F N/F Carbamoyl Aspartate 603558 1165620 2064258 1514235 N/F N/F N/F 204068 N/F 482145 N/F 870157 442412 363528 N/F 233190 N/F N/F N/F N/F N/F N/F carnitine 4742916852 8206670947 4029678232 6734158469 6786828526 1922882450 2295016531 6179045711 2116778174 5830305867 2926887131 8303788053 4916372889 4839492397 5055372400 1825677975 1706351164 793620803 638627659 N/F N/F N/F carnosine 2370275 4057436 4010548 3720149 2823410 2349812 2790232 4378367 1729626 4357841 4047086 5204576 4735897 4678724 4565459 1862529 1890493 357010 268406 N/F N/F N/F CDP 154718 210265 132188 123388 65334 71881 109356 174579 39523 143786 169622 134381 124757 130465 136206 20670 62197 11361 56318 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 14283375 33811772 14348420 19083257 18228494 7349866 8329766 15324559 6213995 19162582 10735544 19047529 13744198 14339080 16689227 5954133 5044138 2544636 1873865 N/F N/F N/F cis-aconitate 1165926 6513810 1887537 4610795 20662869 16022640 15458305 24176705 6279397 6666242 8423625 10599917 6476478 5457156 7147000 2748686 2668600 470437 N/F N/F N/F 588969 citrate 18025921 215379701 49020937 101118971 86201757 35169105 66187681 159615834 N/F 57111849 17758018 96957965 44298389 46376119 45407639 N/F N/F N/F N/F N/F N/F N/F citrulline 102202158 161715284 115667887 133120789 134717110 99707408 86536699 149647985 69575535 159570722 121771000 167906233 134770404 127884127 139343105 64961882 61768688 25477961 19790530 N/F N/F N/F CMP 4132800 6554370 4160694 7740445 4440047 2591975 2437696 7006786 1668642 5872857 2541846 9330417 4928653 4678969 4951952 1742591 1748722 715998 606268 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 42328235 84116781 36176254 48562303 41437156 26244605 22626092 33537160 N/F N/F 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 2618724744 3772967625 2235445957 2882685505 3244678694 1392126353 1474615436 2647460267 1308936063 3071775761 1844344850 3150909283 2496532004 2456321687 2626938138 1099389937 1066750510 511929106 423024912 396410 338497 471384 creatinine 70409861 161140855 103177778 104997384 106648060 33960758 73482174 110021226 26901626 100215778 68604691 123937900 85684677 85433621 90003452 29269747 27221181 10982140 9182250 N/F N/F N/F CTP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F cystathionine 12161837 7101079 7931048 7522899 16675156 4534454 6508113 10678112 7408445 7114544 6974836 12064403 9658868 9389888 8560006 2881975 2956608 501639 423264 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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 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 224459 273220 N/F 299396 205090 N/F N/F 378154 N/F N/F N/F 91949 89667 N/F N/F N/F N/F N/F N/F N/F N/F N/F cytidine 8047722 28985586 7979224 22469203 14297464 8384962 8174835 39492099 3515200 21631992 6953136 28640895 9738569 15545575 16406062 4403615 4122931 1785871 1502290 N/F N/F N/F cytosine 3542571 13979474 3693462 8503749 5675271 3115295 3325326 17276347 1472141 10136682 2696661 13888152 3999273 6730172 8320940 1748050 1745849 903054 704630 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 12820960 13782604 6667355 9701953 18888957 3672481 5217232 9281639 6142252 12043231 5665140 11204416 5881213 10324756 10819720 3485531 2995116 1331749 1113523 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 15660032 28213860 15849371 26333664 11001707 5647733 4743905 12498050 3710765 17177981 6386171 24377682 12110439 12055248 12248141 3874532 3552974 1254693 905908 N/F N/F N/F dimethylglicine 158927747 290384611 163182976 184180361 239865278 81732367 82111179 198998368 62882060 208983469 112344971 253396778 157495851 115996177 171686728 54902451 49533024 20814201 N/F N/F N/F N/F dTMP N/F 190048 70372 137219 N/F N/F N/F 86100 N/F 81558 N/F 165814 N/F 55819 80141 N/F 16356 N/F N/F N/F N/F N/F dTTP N/F N/F N/F N/F 256138 1564283 1239295 307691 943692 N/F 259893 N/F 263734 181145 205702 303814 208731 143604 97307 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 3604600 6328826 3892488 3622346 4591334 1699719 1794681 4246954 522424 4912985 1910779 4529226 3016937 3059650 3508184 861007 983257 425204 329274 N/F N/F N/F F6P_G1P 54498515 95037445 45442574 53169459 63481868 20769739 22130447 55571423 17587127 61873557 30144543 56314488 44011258 45502273 47010566 15354429 15544580 5854138 5069641 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 3811429 8971487 3923095 5976270 6490271 1714493 2290205 5934686 571329 4002867 998431 5565767 3618283 3668967 3367884 1268175 1272412 480965 298749 N/F N/F N/F "Fructose 1,6-bisphosphate" 247271 523625 687705 3996479 195035 548096 855444 1712300 1325416 6568083 2380698 17945785 2673976 2957510 3050058 838126 845792 N/F 222546 N/F N/F N/F fumarate 25955411 55752519 34446418 76437570 37856347 26854871 22488276 59781222 18663941 37079096 29944366 84999425 43352501 41043263 39035089 22851762 21108651 9034241 6804383 N/F N/F N/F gamma-aminobutyric_acid N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F gamma-glutamyl-alanine 5470181 8349303 4390797 3322306 5668021 3841679 1573389 3233357 2479825 8541994 4269965 5845253 5345855 5257080 5314139 1827840 1875012 578355 591907 N/F N/F N/F GAR N/F 207592 112067 116770 N/F 24158 82941 97789 N/F 110455 145198 175077 N/F 108368 69570 N/F N/F N/F N/F N/F N/F N/F GDP 1657249 7725040 1973796 1361503 1732773 728616 1474683 1869915 967067 2962733 2092294 1837011 2120456 2941346 2370143 526111 658098 164731 166035 N/F N/F N/F glucose 436903643 734265217 384080497 428130700 470323152 163173715 158430907 358405224 139074875 484963996 184765870 438549084 361440714 332846459 342805127 144692046 136597550 76366052 67690952 N/F N/F N/F Glucose 6-phosphate 54308824 105875850 57797970 58643749 68917941 27641704 29081549 62345626 21586052 91338614 37985775 73937644 55421993 54494878 55602767 19079450 18192319 7332753 6418878 N/F N/F N/F glutamate 326866438 757082111 494627747 551066043 278216588 179743916 204326171 412056146 95141597 442416229 207282923 473003951 344046311 330134833 351629115 196633924 190703296 97400587 75923298 N/F N/F N/F "glutamate-13C5,15N" 4252754 2533826 4284879 3179911 2280139 2931087 2860061 2302546 2881816 2216076 2292461 2057531 2575821 2619604 2832221 1457363 1302219 694394 430614 N/F N/F N/F glutamine 7144646729 8604730635 4997522203 6946630655 8651802212 4359270559 3768368298 7331628483 4580857193 7887174924 4588090090 8374556748 6552072103 6472737305 6881453439 3333635403 3136441461 1625300310 1374033266 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 211729174 186249530 222191980 224233468 45633969 47785338 48765275 42164701 64137344 60234469 67722501 59145028 102119104 101978348 100802608 36645964 33077675 14537662 11638707 N/F N/F N/F Glycerol 3-Phosphate 450060817 910558918 445113363 707811566 593214614 258805954 278124990 727978245 205111667 660987025 345970939 891108116 520162710 516022280 553056601 196042038 193864037 83275045 68692568 N/F N/F N/F Glycerophosphocholine 6028015982 12912703242 6353325205 7679414547 7402172292 3267695255 3445761952 6399115485 2844199271 8294064333 4590996038 7902202765 6344212884 6103292976 6747277998 2662883742 2542164326 1131235615 930974348 449417 345813 N/F glycine 38147881 55948600 36294021 41689562 47394126 17090196 21465886 40818951 17596687 41779464 25726025 49979219 35289166 35795296 36354298 14405144 13477819 5822286 4279209 N/F N/F N/F glycine_13C2-15N N/F N/F N/F N/F N/F N/F 113598 N/F 96999 N/F 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 49388714 98382063 60359277 90537424 56060877 32601032 32529438 71528719 21809030 89712140 36226954 114031832 60930344 59453257 60915169 21188453 20980564 8354168 7225098 N/F N/F N/F GSH 6926539612 9537519027 6948993915 8137702027 5472950793 2733137531 3195088272 5330043357 1179148 N/F 3069604 N/F 3571410 5332784 4292679 1674899 2216195 N/F 692756 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 N/F N/F 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_Ellmans N/F N/F N/F N/F N/F N/F N/F N/F 173659147 697360483 356968033 958527631 428998354 436470911 457656700 120609611 118067809 34845106 28799722 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 GSSG 260007319 775007102 369665180 505027569 963393999 277746723 380024651 1062225283 33588929 97505952 65721352 137506891 494672983 442581082 491260699 126726374 113568530 42710043 41475679 N/F N/F N/F GTP N/F 78159 52842 N/F N/F N/F 57653 76087 82105 118484 200358 34998 75810 46553 17618 N/F N/F N/F N/F N/F N/F N/F guanidinoacetate 41566850 43493277 33526064 35403815 57716075 13958999 22210200 31846046 21353028 34695166 32656495 39863400 33238550 32143133 36212337 13684136 13781231 5905844 4398750 N/F N/F N/F guanine 11771767 20790836 8497108 16715529 18897962 6720172 9534352 16990355 5775654 17344034 7129077 16355257 8069911 13413652 13116560 4263988 4661488 2008490 1759186 N/F N/F N/F guanosine 31599856 50334531 18780468 32370012 46745321 11947889 10527720 34408196 10884716 40359624 12365237 35800639 19985568 28651594 25081957 8670483 8661140 3543248 2879448 N/F N/F N/F histidine 3554313531 5331538317 2856731833 4362489621 4329525991 1820151063 1749262043 4713600480 1803381752 4268733788 2133121483 5302460274 3923602083 3605555890 3825327380 1566034934 1348605034 550323953 448868612 N/F N/F N/F histidine-13C6-15N3 75580498 56639991 88590060 70943029 67683916 95123066 103052282 70971055 92009597 56373233 86012948 56371854 78273188 69224424 75050506 31589230 28752656 12731735 10418710 N/F N/F N/F homocitrulline 11566066 17385811 13617239 18088832 12743821 5365623 7698134 19043351 4861821 13313849 9632449 21744621 12857195 13355597 12900618 5773892 4578563 2071260 1639131 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 89916080 114521260 131821212 100990374 136961677 60051369 127943324 136887015 69276046 111027244 144873256 150412737 106349251 116839919 123268531 46991606 46948347 19808563 14907390 N/F N/F N/F hypotaurine 19005169 18767150 20678625 15024989 31467697 6728919 17189423 16369523 11779461 15578045 19058111 21185773 15366067 15525355 15926231 5835895 5099619 2141760 1817542 N/F N/F N/F hypoxanthine 1133630826 1348124483 755141786 968949522 1515104761 428628641 402116218 762135928 608015328 1173094258 471607210 1303791792 786778352 931850202 964295970 426284911 409449117 188251912 154230108 N/F N/F N/F IMP 139831211 176563349 55564440 100633830 159999483 56505813 30670144 92552890 63201802 150374456 39361251 126269876 93462701 93852365 97795452 33196257 32382561 13638595 11895712 N/F N/F N/F In [ ]: 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 1405864942 1314017581 584011506 872575345 1539706501 278846729 283660206 580157557 685214707 979720262 381231016 1095136664 724124824 901648773 865280786 374597208 377769956 171424693 148820407 N/F N/F N/F isoleucine 273145578 653022227 158384088 497819264 382136511 181728328 106036017 574051510 118525826 466916634 149550966 609694802 293247574 348009746 371895695 110290556 126873461 50625039 43331466 N/F N/F N/F Isoleucine-13C6-15N 22839217 14521510 26798768 22786857 18300171 27264761 20829150 17981630 26773434 17062514 26843498 15455980 19931761 19832109 21252970 7210780 7668199 3482089 2662453 N/F N/F N/F Itaconic Acid 25311991 112353098 35062376 44493329 494971327 749909225 554971671 515767047 443495429 400391132 455901068 376764761 327815797 343228249 384779683 189753720 196631498 108584087 100104659 N/F N/F N/F Kynurenic Acid 513841 1347761 938815 291418 764841 389367 673010 600398 137585 1304296 664133 543684 599305 684134 632182 276416 230149 204996 79974 N/F N/F N/F kynurenine 3601724 8205664 3494697 3666633 5190121 2502185 1719762 3715282 3040572 5896267 2871132 5520035 2564063 4129783 4173061 1479148 1278923 543318 432608 N/F N/F N/F lactatic_acid 8279819411 12109930051 6115950800 7001252743 10575426639 2556983801 2958343679 6355499809 3389311265 7923580535 4027766610 8478525676 5862916098 6164854003 6629726918 2324976249 2296195673 988906833 788824572 N/F N/F N/F leucine 483353007 1410019651 351097387 924923156 654514034 278689343 187934923 856476160 227416602 869406589 280031243 1233178478 533672904 612452863 638027400 230065848 216016190 99389122 86841318 N/F N/F N/F leucine-13C6-15N 23796069 26278836 25551852 22675092 21219467 23443546 19999849 23159128 23862991 20344038 24145026 20993199 19931761 21945077 22789901 7917471 7540968 3140210 2928135 N/F N/F N/F lysine 380272741 658463904 290658824 653480326 589454367 208408727 178082036 662591137 185599680 607531398 211071754 866156759 456610442 452826564 452627275 152217150 155261069 69921405 64548195 N/F N/F N/F lysine-13C6-15N2 8038318 6306713 8488501 8763745 7828175 8949620 7481261 7463079 8889534 7407667 7010345 6873426 7618217 7502894 7601316 2370643 2447772 1014427 907181 N/F N/F N/F malate 396634490 700717247 522604426 1112575392 489909760 360010237 309211936 849383243 267422448 573389146 411360917 1157143590 636629858 589020089 567262643 366411686 322951144 132833626 103463184 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 177141135 348241934 168249255 310786365 241611902 112231251 109045578 342434836 85675321 271134742 138891706 420962524 194799611 220193290 254100476 82940102 85426035 37156315 29963705 N/F N/F N/F Methionine sulfoxide 4606983 10999262 7595058 5430837 7287701 3363547 5914808 8267210 1176827 2572490 4658247 4002854 3807642 5891103 5728861 1152153 1127609 318813 316678 N/F N/F N/F methionine-13C5-15N 31063457 21868831 30939480 27831911 25662158 38214156 29493138 28281286 34448142 24204816 32337093 22372811 22846495 27777415 28934516 9624331 9857522 4074483 3213257 N/F N/F N/F methylthioadenosine 8140745 20315790 8304945 14295845 13515042 6339612 5296204 23709062 1618244 11819837 4366062 15137991 8398805 10739310 11534145 4304304 4641823 1899136 1921046 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 12962804 31963612 15311893 23421113 28350448 7693050 13208453 33303104 6253533 21039708 8519652 34629667 14521111 18165137 21277691 5058683 5160365 2173665 1735672 N/F N/F N/F N-acetylcysteine 1924402 3009278 1429958 3325185 2638873 439520 971774 2648356 N/F N/F N/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 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/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 477676531 549837018 311051573 346579107 635718866 189536577 192077954 333300674 241759583 485977073 260374658 436354139 341444472 375393336 387396127 142663637 140847295 61374159 50657131 N/F N/F N/F N-acetylmethionine 3467680 7933821 3797493 7245224 5153394 1985660 1781382 7905985 1634186 5917903 3214484 10384425 4317050 4701994 5485472 1705462 1743078 717531 702070 N/F N/F N/F N-acetylornithine 5786546 9551492 7702535 5710877 8102263 3016886 4481896 6338742 2881841 7464829 6347746 7665462 6161679 6631416 7356944 2139922 1998886 625371 503141 N/F N/F N/F N-acetylphenylalanine 3092663 8902371 4552670 8031256 4689293 2562755 3013524 12462985 1764318 7142371 4365447 14013987 5903208 6870939 6871385 2692091 2743907 1256805 949445 N/F N/F N/F NAD+ 362657703 739412457 449032915 385439279 451182954 225523688 263322945 470769260 171237581 530118387 352333051 392660567 388483735 382112005 404857486 146114644 141581679 62355350 55323302 N/F N/F N/F NADH 76126586 173437929 70808597 114005256 77551342 23616823 27581411 114455844 34574177 147286341 45729096 165344318 87325229 79669849 88889517 29423558 27131924 10546126 9322689 N/F N/F N/F NADP 40345373 88564625 52591521 63499776 38043711 32339608 37312555 58451643 19031519 86774263 43582188 85791611 58518997 58512955 53152829 18208736 19504727 7895132 7531254 N/F N/F N/F NADPH 2625061 1715637 3010909 1800899 290981 1289380 780395 246798 4162112 5110510 7238313 102472 2785280 1997822 2030388 774309 501299 150445 193566 N/F N/F N/F niacinamide 4519540570 6726620943 4045779049 6416054216 6497424036 2141978493 2387284463 5482727099 1860680034 5093520014 1982638441 8455033041 4237235710 4552420102 5123981070 1726924703 1693441671 772662015 627093894 N/F N/F 30744119 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 30882214 69966808 33664457 46882056 37042692 19654821 18101135 42869684 13226726 55831916 25012295 59413767 37209680 37633919 39068513 13595100 12756980 5385886 4322942 N/F N/F N/F ornithine 121676418 230934447 109072210 181779053 179995860 80911478 73044662 175714959 68032563 183349682 87992693 226779056 141626932 127602395 139367894 59385934 55392015 30320001 25942074 N/F N/F N/F orotate 3333658 6766488 3952329 4397216 3777478 1225294 2007354 3840470 865562 3217389 1784196 4218601 2727521 3198522 3091034 1149600 909792 584317 389451 N/F N/F N/F palmitate 96058803 172294997 80248773 288796790 120858172 72327841 49249091 134571837 32937040 121992959 58992872 303733458 106497593 113650476 120041832 49341946 49408235 28223205 26869317 N/F N/F N/F p-aminobenzoate 4859584 5705899 5542816 6614984 6484631 1501153 2748703 6215675 2363510 4788141 4317255 7621395 4212565 4734553 4334257 1341949 1689689 714854 661552 N/F N/F N/F Pantothenate 122357972 307819232 124756748 234944896 174466281 71332982 75527553 244155560 67127217 298269270 119698576 415521685 212811029 221156187 227804425 76023313 71854721 27873251 23237448 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 684741622 1233645514 499849745 1260618855 1160615821 265940013 225203817 1241782910 443279076 1644998255 589927175 1953744152 820818585 791872297 1119396937 319912267 315860575 131550069 95751476 N/F N/F N/F phenylalanine-13C9-15N 56703250 52339545 60596517 57559974 52860523 54583763 47370581 54534719 71360728 54924634 77514244 57360505 45192818 54046332 59445028 16857636 16341529 6851226 5794603 N/F N/F N/F phosphocholine 5455040827 8815274656 5652931193 8642114812 6486395371 2267626110 2696607360 8846382303 2260321192 6267831382 3915445011 9811082519 5589049204 5603795029 6211861751 1755788877 1683960711 503143825 376481311 266671 191183 N/F phosphocreatine 5844969 11132210 7029327 7918343 6557474 2037153 3736075 10780813 2150377 8568453 5609195 7479936 6234461 6436400 6737375 1938976 1648821 627643 526801 N/F N/F N/F phosphoenolpyruvate 2166398 7915882 3109376 5551916 6689157 1377404 1967910 3411582 680294 4674968 872924 7933205 3006357 2966356 2777360 365818 370949 N/F N/F N/F N/F N/F phosphoethanolamine 19200755 48242901 22210897 31327857 24148632 12199509 11284596 29181872 7583118 38950723 15981254 43009315 24522022 25135883 25945829 7998807 7686673 3231611 2670710 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 N/F N/F N/F N/F 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 85942842 156839152 80808089 110130267 130567164 36537678 46186851 122396660 35561754 113155150 57594257 143730272 78039579 87602113 95355951 28650785 27327190 10783736 7519972 N/F N/F N/F Piridoxine 774007 1529927 784652 1049428 645849 946565 550612 N/F N/F N/F 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 1273680294 2902157707 962272719 2239669904 1970240629 627294572 607513442 2560255218 534533869 2000424911 689516319 3064500615 1406095228 1492832525 1663234032 482992187 450005456 190906212 142022117 N/F N/F N/F proline-13C5-15N 89966993 81401031 93729707 91183633 84551072 89071478 83978487 89509326 86776344 74269761 81743708 77543859 73787317 79646945 88116238 26190020 24865100 10777620 8071063 N/F N/F N/F propionylcarnitine 409072923 855800342 465435063 394963889 542458926 183607892 265168976 423338224 157969245 542681051 322917888 454896344 407140873 413493359 406556806 144594824 136666560 57619025 50366416 N/F N/F N/F 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 pseudouridine 3036425 6031692 2986778 4668118 3127687 1141520 1243797 3473513 974802 3707015 1642567 5160346 2664844 2704882 2703475 1249882 1237819 649510 601941 N/F N/F N/F Pyridoxal 682462 1308818 512698 1108195 1000290 376590 530524 958437 N/F 877174 N/F 1761929 1032868 1304638 1140901 N/F 578660 N/F 171937 N/F N/F N/F pyruvate 8775688 13883549 9833366 6684193 5360582 2849106 2161657 4349215 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Riboflavin N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Ribose 1-phosphate 2373043 6309083 2605456 2585024 3488932 1133914 746502 2239981 900007 3884970 1990928 3257595 2213234 2607922 2393975 636127 532306 202427 234172 N/F N/F N/F Ribose_Ribulose 5-phosphate N/F N/F N/F N/F N/F N/F 78757 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F saccharopine 3628194 109384922 32019704 36233139 7470766 37653211 21059071 58051674 1704739 100418122 30079609 68187986 42003911 41215297 44154260 5882954 5649104 1748847 1614771 N/F N/F N/F S-Adenosyl-L-Homocysteine 587150346 882858985 516464518 512806327 852593585 266272682 339311256 657222181 249650482 616204940 320959351 701561360 425968335 533305112 586159381 143772284 147394939 54783438 47386993 N/F N/F N/F S-Adenosyl-L-methionine 239399294 427430550 295236906 433382584 266294804 356104267 252895643 501362984 161598512 370380181 256464419 414590856 317592098 297192901 315904617 247212776 244255207 157936123 146317174 N/F N/F N/F sarcosine 33050616 39671128 33389676 25247837 53347747 7837730 20847607 32031499 13693294 26207397 18762846 36015032 23739797 27061688 27640591 7359126 6678884 2611891 1841817 N/F N/F N/F Sedoheptulose-7-phosphate 34608078 72689530 33890188 42819230 36580876 18628033 15070958 37576433 12723160 56438357 20979713 47365309 33159907 33377891 34073871 11635083 11705568 4300368 3859767 N/F N/F N/F serine 23816305 43686533 20501373 43550255 29675496 14284967 13291242 44814071 9872403 33013791 15404878 56724707 28511813 29241886 30925907 10984517 10490356 4081613 3387272 N/F N/F N/F serine-13C3-15N 956561 356519 698983 N/F 366884 713625 604023 605890 767170 398497 596986 357536 559903 320393 769014 160830 201267 N/F N/F N/F N/F N/F S-methylcysteine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 218972 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F succinate 201370028 641952030 277114519 379443507 259454252 139144933 159695811 396963342 82264140 461570128 187963372 534462351 300932777 309499262 301835460 103176110 102979577 43639044 33046144 N/F N/F N/F taurine 5868344383 8705430587 5706885408 6408436384 4730949542 1657249399 2112090082 4778241407 1482814568 4524313771 2484961665 5577251989 3869675480 3922297216 4029617557 1660916263 1630809875 823397227 689817927 N/F N/F N/F thiamine 25302 124084 20225 115562 N/F N/F N/F 96375 N/F 84850 N/F 105052 34457 42746 35623 10601 N/F N/F N/F N/F N/F N/F threonine 156912329 442394760 155962591 334229161 239266575 97769278 80867817 353039912 68700922 316494925 106210230 464890078 202887741 224701280 229606183 65953097 62471877 21725614 16800290 N/F N/F N/F threonine-13C4-15N 7382570 8169581 8553590 8393669 7632635 8790915 8244219 7830238 8413070 6760377 8186823 6917297 6163745 7223847 7099947 2073042 1890239 704104 546118 N/F N/F N/F thymidine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F trans-urocanic acid 12409511 10414161 9881775 17744171 11899301 4679195 22666274 15292897 5558036 8654436 10711121 10920829 10075339 10017435 10336911 4765339 4115321 1791475 1754144 N/F N/F N/F trimethyllysine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F tryptophan 162352210 382666757 138779892 251846818 235107577 118177395 85446162 300253867 78313685 290993628 112099791 343659522 163179702 198140323 217920841 69894512 68077895 29540666 25283681 N/F N/F N/F tyrosine 211687162 521842131 176273432 381524648 343218444 153091200 131029728 442159631 101744775 386705626 133829047 515505687 242447667 285035900 308979124 95233680 93684170 41647714 33773252 N/F N/F N/F tyrosine-13C9-15N 21592069 17873604 22121389 20400251 20713708 25672663 24146956 22669164 22188967 17335372 20405499 17277093 16408843 20541372 21165228 6548657 6480266 2717292 2110177 N/F N/F N/F UDP 33818709 106343692 66154322 84061122 48560765 29235195 41570698 85923293 16330147 78979917 52322953 107004998 60115481 62014910 59979515 20830995 22353072 9082954 8224663 N/F N/F N/F UDP-GlcNAc 84976471 175781202 90530727 130146657 116909735 47295361 52904933 126240878 35377310 132245437 61223114 168872429 103021072 98225783 106632874 37310268 34778467 14875454 13831903 N/F N/F N/F UDP-hexose 30159084 147552086 71962237 106260141 44446293 25576079 37433070 84174316 12443179 85511197 44777756 121165545 61591012 59550124 60070684 18024399 17030971 6668761 5759841 N/F N/F N/F UMP 105686347 194040173 112251239 158143655 112899080 48011103 54680703 132339372 36001172 135924783 58783521 175805139 102964195 103874454 108305868 38101049 36442232 15537562 13352670 N/F N/F N/F uracil 1910052 6322075 1598259 3160209 3597794 1207077 945718 2551419 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F uric acid 511045132 761607520 395339549 441474108 488572451 154688443 153710843 349347940 202181692 525044830 207648111 460782911 310761609 344202235 360490955 176770480 179184680 92969614 82972453 N/F N/F N/F uridine 13382529 17294964 8598348 12479843 19848501 4175762 5358713 11761451 3654221 8796825 4157984 11969813 10861619 9502650 9359486 3909905 3540198 1625863 1431940 N/F N/F N/F UTP 105284 52292 84210 N/F 53134 N/F 90653 N/F 183681 109083 569411 29537 125121 117368 113552 N/F N/F N/F N/F N/F N/F N/F valine 204780154 609544360 127743058 514425639 325521893 148429644 74391926 573370989 83033474 437189187 148704578 712604276 253492741 298373665 331185453 98529643 94973556 35275601 31598644 N/F N/F N/F valine-13C5-15N 11631215 10746066 12849926 11893654 10487348 11966847 9398616 11495456 10916073 9601476 11164326 10428235 9663204 10587925 11688647 3374337 3253414 1270037 1026731 N/F N/F N/F xanthine 746942448 785575937 440702862 529661669 543760156 100214506 107950742 210331681 198715689 401669483 164154437 421286734 322917980 319756748 331739160 177336144 172829817 101530978 83323259 N/F N/F N/F xanthosine 65204291 59659364 24074192 26630862 73402903 10922237 10687421 19961102 23622737 35431887 13338258 27893089 26285861 28834317 31114107 11710743 11112301 5442227 4868749 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 In [ ]: 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