#METABOLOMICS WORKBENCH agoldman_20240520_120846 DATATRACK_ID:4851 STUDY_ID:ST003216 ANALYSIS_ID:AN005273 PROJECT_ID:PR002006 VERSION 1 CREATED_ON May 21, 2024, 12:38 pm #PROJECT PR:PROJECT_TITLE Balancing brain metabolic states during sickness and recovery sleep PR:PROJECT_SUMMARY Sickness sleep and rebound following sleep deprivation share humoral signals PR:PROJECT_SUMMARY including the rise of cytokines, in particular interleukins. Nevertheless, they PR:PROJECT_SUMMARY represent unique physiological states with unique brain firing patterns and PR:PROJECT_SUMMARY involvement of specific circuitry. Here we performed untargeted metabolomics of PR:PROJECT_SUMMARY mouse cortex and hippocampus to uncover acute changes with sickness and rebound PR:PROJECT_SUMMARY sleep as compared to normal daily sleep. We found that the three states are PR:PROJECT_SUMMARY biochemically unique with larger differences in the cortex than in the PR:PROJECT_SUMMARY hippocampus. Both sickness and rebound sleep shared an increase in tryptophan, PR:PROJECT_SUMMARY with the highest levels during sickness. Surprisingly these two sleep states PR:PROJECT_SUMMARY showed stark differences in terms of the energetic signature, with sickness PR:PROJECT_SUMMARY impinging on glycolysis intermediates whilst rebound increased the PR:PROJECT_SUMMARY triphosphorylated form of nucleotides. These findings indicate that rebound PR:PROJECT_SUMMARY following sleep deprivation stimulates an energy rich state in the brain that is PR:PROJECT_SUMMARY devoid during sickness sleep in line with the energy conservation hypothesis of PR:PROJECT_SUMMARY sickness behavior. PR:INSTITUTE University of Pennsylvania PR:LAST_NAME Sehgal PR:FIRST_NAME Amita PR:ADDRESS Perelman School of Medicine, University of Pennsylvania, 10-136 Smilow Research PR:ADDRESS Center, 3400 Civic Center Blvd, Bldg 421, Philadelphia, PA 19104, USA PR:EMAIL amita@pennmedicine.upenn.edu PR:PHONE 215-898-2799 #STUDY ST:STUDY_TITLE Balancing brain metabolic states during sickness and recovery sleep ST:STUDY_SUMMARY Sickness sleep and rebound following sleep deprivation share humoral signals ST:STUDY_SUMMARY including the rise of cytokines, in particular interleukins. Nevertheless, they ST:STUDY_SUMMARY represent unique physiological states with unique brain firing patterns and ST:STUDY_SUMMARY involvement of specific circuitry. Here we performed untargeted metabolomics of ST:STUDY_SUMMARY mouse cortex and hippocampus to uncover acute changes with sickness and rebound ST:STUDY_SUMMARY sleep as compared to normal daily sleep. We found that the three states are ST:STUDY_SUMMARY biochemically unique with larger differences in the cortex than in the ST:STUDY_SUMMARY hippocampus. Both sickness and rebound sleep shared an increase in tryptophan, ST:STUDY_SUMMARY with the highest levels during sickness. Surprisingly these two sleep states ST:STUDY_SUMMARY showed stark differences in terms of the energetic signature, with sickness ST:STUDY_SUMMARY impinging on glycolysis intermediates whilst rebound increased the ST:STUDY_SUMMARY triphosphorylated form of nucleotides. These findings indicate that rebound ST:STUDY_SUMMARY following sleep deprivation stimulates an energy rich state in the brain that is ST:STUDY_SUMMARY devoid during sickness sleep in line with the energy conservation hypothesis of ST:STUDY_SUMMARY sickness behavior. ST:INSTITUTE University of Pennsylvania ST:LAST_NAME Sehgal ST:FIRST_NAME Amita ST:ADDRESS Perelman School of Medicine, University of Pennsylvania, 10-136 Smilow Research ST:ADDRESS Center, 3400 Civic Center Blvd, Bldg 421, Philadelphia, PA 19104, USA ST:EMAIL amita@pennmedicine.upenn.edu ST:PHONE 215-898-2799 #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 - QC-4 Sample source:n/a | Treatment:n/a RAW_FILE_NAME(raw_file)=Sehgal_m22-L116_QC-Inj4.raw SUBJECT_SAMPLE_FACTORS - QC-5 Sample source:n/a | Treatment:n/a RAW_FILE_NAME(raw_file)=Sehgal_m22-L116_QC-Inj5.raw SUBJECT_SAMPLE_FACTORS - QC-6 Sample source:n/a | Treatment:n/a RAW_FILE_NAME(raw_file)=Sehgal_m22-L116_QC-Inj6.raw SUBJECT_SAMPLE_FACTORS - QC-7 Sample source:n/a | Treatment:n/a RAW_FILE_NAME(raw_file)=Sehgal_m22-L116_QC-Inj7.raw SUBJECT_SAMPLE_FACTORS - A1 Sample source:Cortex | Treatment:Base Line RAW_FILE_NAME(raw_file)=Sehgal_m22-L116_A1.raw SUBJECT_SAMPLE_FACTORS - A2 Sample source:Cortex | Treatment:Base Line RAW_FILE_NAME(raw_file)=Sehgal_m22-L116_A2.raw SUBJECT_SAMPLE_FACTORS - A3 Sample source:Cortex | Treatment:Base Line RAW_FILE_NAME(raw_file)=Sehgal_m22-L116_A3.raw SUBJECT_SAMPLE_FACTORS - A4 Sample source:Cortex | Treatment:Base Line RAW_FILE_NAME(raw_file)=Sehgal_m22-L116_A4.raw SUBJECT_SAMPLE_FACTORS - B1 Sample source:Cortex | Treatment:Sleep Deprivation RAW_FILE_NAME(raw_file)=Sehgal_m22-L116_B1.raw SUBJECT_SAMPLE_FACTORS - B2 Sample source:Cortex | Treatment:Sleep Deprivation RAW_FILE_NAME(raw_file)=Sehgal_m22-L116_B2.raw SUBJECT_SAMPLE_FACTORS - B3 Sample source:Cortex | Treatment:Sleep Deprivation RAW_FILE_NAME(raw_file)=Sehgal_m22-L116_B3.raw SUBJECT_SAMPLE_FACTORS - B4 Sample source:Cortex | Treatment:Sleep Deprivation RAW_FILE_NAME(raw_file)=Sehgal_m22-L116_B4.raw SUBJECT_SAMPLE_FACTORS - C1 Sample source:Cortex | Treatment:LPS RAW_FILE_NAME(raw_file)=Sehgal_m22-L116_C1.raw SUBJECT_SAMPLE_FACTORS - C2 Sample source:Cortex | Treatment:LPS RAW_FILE_NAME(raw_file)=Sehgal_m22-L116_C2.raw SUBJECT_SAMPLE_FACTORS - C3 Sample source:Cortex | Treatment:LPS RAW_FILE_NAME(raw_file)=Sehgal_m22-L116_C3.raw SUBJECT_SAMPLE_FACTORS - C4 Sample source:Cortex | Treatment:LPS RAW_FILE_NAME(raw_file)=Sehgal_m22-L116_C4.raw SUBJECT_SAMPLE_FACTORS - AA1 Sample source:Hippocampus | Treatment:Base Line RAW_FILE_NAME(raw_file)=Sehgal_m22-L116_AA1.raw SUBJECT_SAMPLE_FACTORS - AA2 Sample source:Hippocampus | Treatment:Base Line RAW_FILE_NAME(raw_file)=Sehgal_m22-L116_AA2.raw SUBJECT_SAMPLE_FACTORS - AA3 Sample source:Hippocampus | Treatment:Base Line RAW_FILE_NAME(raw_file)=Sehgal_m22-L116_AA3.raw SUBJECT_SAMPLE_FACTORS - AA4 Sample source:Hippocampus | Treatment:Base Line RAW_FILE_NAME(raw_file)=Sehgal_m22-L116_AA4.raw SUBJECT_SAMPLE_FACTORS - BB1 Sample source:Hippocampus | Treatment:Sleep Deprivation RAW_FILE_NAME(raw_file)=Sehgal_m22-L116_BB1.raw SUBJECT_SAMPLE_FACTORS - BB2 Sample source:Hippocampus | Treatment:Sleep Deprivation RAW_FILE_NAME(raw_file)=Sehgal_m22-L116_BB2.raw SUBJECT_SAMPLE_FACTORS - BB3 Sample source:Hippocampus | Treatment:Sleep Deprivation RAW_FILE_NAME(raw_file)=Sehgal_m22-L116_BB3.raw SUBJECT_SAMPLE_FACTORS - BB4 Sample source:Hippocampus | Treatment:Sleep Deprivation RAW_FILE_NAME(raw_file)=Sehgal_m22-L116_BB4.raw SUBJECT_SAMPLE_FACTORS - CC1 Sample source:Hippocampus | Treatment:LPS RAW_FILE_NAME(raw_file)=Sehgal_m22-L116_CC1.raw SUBJECT_SAMPLE_FACTORS - CC2 Sample source:Hippocampus | Treatment:LPS RAW_FILE_NAME(raw_file)=Sehgal_m22-L116_CC2.raw SUBJECT_SAMPLE_FACTORS - CC3 Sample source:Hippocampus | Treatment:LPS RAW_FILE_NAME(raw_file)=Sehgal_m22-L116_CC3.raw SUBJECT_SAMPLE_FACTORS - CC4 Sample source:Hippocampus | Treatment:LPS RAW_FILE_NAME(raw_file)=Sehgal_m22-L116_CC4.raw #COLLECTION CO:COLLECTION_SUMMARY 6 hours after lights on, the middle of the rest phase in mice, animals were CO:COLLECTION_SUMMARY euthanized using isoflurane anesthesia followed by cervical dislocation. Cortex CO:COLLECTION_SUMMARY and hippocampus were collected, cleaned in ice cold PBS, gently dried and flash CO:COLLECTION_SUMMARY frozen. CO:SAMPLE_TYPE Brain #TREATMENT TR:TREATMENT_SUMMARY Base Line: mice were undisturbed before ZT6 collection, meaning 6h after Light TR:TREATMENT_SUMMARY on. SD: 4 hours of gentle handling sleep deprivation (SD) from ZT0 to ZT4 TR:TREATMENT_SUMMARY followed by 2 h of recovery sleep leading to ZT6 collection. LPS: TR:TREATMENT_SUMMARY intraperitoneal injection of 0.5 mgKg-1 lipopolysaccharide (LPS) at ZT4 followed TR:TREATMENT_SUMMARY by 2h of recovery sleep leading to ZT6 collection. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Frozen samples were weighed (10 mg) and homogenized using a mortar and pestle SP:SAMPLEPREP_SUMMARY with 0.45 ml cold extraction solution (80% methanol, 20% water with SP:SAMPLEPREP_SUMMARY heavy-labeled internal standard mix). Samples were placed on dry ice for 30 min SP:SAMPLEPREP_SUMMARY then centrifuged at 10,000 x g for 15 min at 4 °C. Supernatants were collected, SP:SAMPLEPREP_SUMMARY and the pellet was re-extracted with an additional 200 μl of cold extraction SP:SAMPLEPREP_SUMMARY solution. The supernatants from both extractions were combined, clarified again SP:SAMPLEPREP_SUMMARY by centrifugation, and stored at -80 °C in cryovials prior to analysis. A SP:SAMPLEPREP_SUMMARY quality control (QC) sample was generated by pooling equal volumes of all SP:SAMPLEPREP_SUMMARY samples immediately before LC-MS analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Hydrophilic interaction liquid chromatography (HILIC) was performed at 0.2 CH:CHROMATOGRAPHY_SUMMARY ml/min on a ZIC-pHILIC column (2.1 mm × 150 mm, 5 μm particle size, EMD CH:CHROMATOGRAPHY_SUMMARY Millipore) at 45 °C. Solvent A was 20 mM ammonium carbonate, 0.1% ammonium CH:CHROMATOGRAPHY_SUMMARY hydroxide, pH 9.2, and solvent B was acetonitrile. The gradient was 85% B for 2 CH:CHROMATOGRAPHY_SUMMARY min, 85% B to 20% B over 15 min, 20% B to 85% B over 0.1 min, and 85% B for 8.9 CH:CHROMATOGRAPHY_SUMMARY min. The autosampler was held at 4 °C. For each analysis, 4 µl of sample was CH:CHROMATOGRAPHY_SUMMARY injected. CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME SeQuant ZIC- pHILIC (150 x 2.1mm,5um) CH:SOLVENT_A 100% Water; 20 mM ammonium carbonate, 0.1% ammonium hydroxide, pH 9.2 CH:SOLVENT_B 100% Acetonitrile CH:FLOW_GRADIENT 85% B for 2 min, 85% B to 20% B over 15 min, 20% B to 85% B over 0.1 min, and CH:FLOW_GRADIENT 85% B for 8.9 min CH:FLOW_RATE 0.2 mL/min CH:COLUMN_TEMPERATURE 45 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive HF-X Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS The following parameters were used for the MS analysis: sheath gas flow rate, MS:MS_COMMENTS 40; auxiliary gas flow rate, 10; sweep gas flow rate, 2; auxiliary gas heater MS:MS_COMMENTS temperature, 350 °C; spray voltage, 3.5 kV for positive mode and 3.2 kV for MS:MS_COMMENTS negative mode; capillary temperature, 325 °C; and funnel RF level, 40. All MS:MS_COMMENTS samples were analyzed by full MS with polarity switching. The QC sample was MS:MS_COMMENTS analyzed at the start of the sample sequence and after every 3-4 samples. The QC MS:MS_COMMENTS sample was also analyzed by data-dependent MS/MS with separate runs for positive MS:MS_COMMENTS and negative ion modes. Full MS scans were acquired at 120,000 resolution with a MS:MS_COMMENTS scan range of 65-975 m/z. Data-dependent MS/MS scans were acquired for the top MS:MS_COMMENTS 10 highest intensity ions at 15,000 resolution with an isolation width of 1.0 MS:MS_COMMENTS m/z and stepped normalized collision energy of 20-40-60. Data analysis was MS:MS_COMMENTS performed using Compound Discoverer 3.3SP1 (ThermoFisher Scientific) with MS:MS_COMMENTS separate analyses for positive and negative polarities. Peak detection required MS:MS_COMMENTS less than 5 ppm mass error for extracted ion chromatograms with a 100,000 MS:MS_COMMENTS minimum peak intensity. Peaks were required to have a width at half height less MS:MS_COMMENTS than 1.0 min and a minimum of 5 scans. Components that had only a monoisotopic MS:MS_COMMENTS peak and no further isotopes were discarded. The maximum element count for MS:MS_COMMENTS isotope pattern modeling was C90H190N10O20P3S5. Compounds were grouped across MS:MS_COMMENTS samples with 5 ppm mass error and 0.2 min retention time shift. Only [M+H]+1 and MS:MS_COMMENTS [M-H]-1 adducts were considered. Compounds not detected in a given sample were MS:MS_COMMENTS quantified using the fill gaps algorithm with 5 ppm mass error and 1.5 S/N MS:MS_COMMENTS threshold with real peak detection. Each compound was required to be detected in MS:MS_COMMENTS all QC runs with an RSD less than 40%. Metabolites were identified by accurate MS:MS_COMMENTS mass (5 ppm mass error) and retention time (0.5 min shift) using a database MS:MS_COMMENTS generated from pure standards or by accurate mass and MS2 spectra using the MS:MS_COMMENTS mzCloud spectral database (mzCloud.org), specifically the ‘Endogenous MS:MS_COMMENTS Metabolites’ and ‘Steroids/Vitamins/Hormones’ compound classes, and MS:MS_COMMENTS selecting the best matches with HighChem HighRes identity search match factors MS:MS_COMMENTS of 50 or greater. Results were manually processed to remove entries with MS:MS_COMMENTS apparent peak mis-integrations and correct commonly misannotated metabolites. MS:MS_COMMENTS Positive and negative data sets of identified compounds were merged, and the MS:MS_COMMENTS preferred polarity was selected for compounds identified in both polarities. For MS:MS_COMMENTS compounds identified multiple times at different retention times, a single entry MS:MS_COMMENTS was selected with priority given to standards database matches followed by MS:MS_COMMENTS greater mzCloud match factors and peak areas. Metabolites present near MS:MS_COMMENTS background levels based on extraction blanks were considered as background MS:MS_COMMENTS (sample peak area/Control extraction peak area < 5). Quantitation was based on MS:MS_COMMENTS the equivalent percentage of material analyzed for each sample. Values were then MS:MS_COMMENTS normalized to QC pool sample runs and subsequently by total signal of annotated MS:MS_COMMENTS and filtered metabolites. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak Area MS_METABOLITE_DATA_START Samples QC-4 QC-5 QC-6 QC-7 A1 A2 A3 A4 B1 B2 B3 B4 C1 C2 C3 C4 AA1 AA2 AA3 AA4 BB1 BB2 BB3 BB4 CC1 CC2 CC3 CC4 Factors Sample source:n/a | Treatment:n/a Sample source:n/a | Treatment:n/a Sample source:n/a | Treatment:n/a Sample source:n/a | Treatment:n/a Sample source:Cortex | Treatment:Base Line Sample source:Cortex | Treatment:Base Line Sample source:Cortex | Treatment:Base Line Sample source:Cortex | Treatment:Base Line Sample source:Cortex | Treatment:Sleep Deprivation Sample source:Cortex | Treatment:Sleep Deprivation Sample source:Cortex | Treatment:Sleep Deprivation Sample source:Cortex | Treatment:Sleep Deprivation Sample source:Cortex | Treatment:LPS Sample source:Cortex | Treatment:LPS Sample source:Cortex | Treatment:LPS Sample source:Cortex | Treatment:LPS Sample source:Hippocampus | Treatment:Base Line Sample source:Hippocampus | Treatment:Base Line Sample source:Hippocampus | Treatment:Base Line Sample source:Hippocampus | Treatment:Base Line Sample source:Hippocampus | Treatment:Sleep Deprivation Sample source:Hippocampus | Treatment:Sleep Deprivation Sample source:Hippocampus | Treatment:Sleep Deprivation Sample source:Hippocampus | Treatment:Sleep Deprivation Sample source:Hippocampus | Treatment:LPS Sample source:Hippocampus | Treatment:LPS Sample source:Hippocampus | Treatment:LPS Sample source:Hippocampus | Treatment:LPS 1-Methylhistamine 21385765.77 22133130.14 21826544.37 21809308.13 4971747.396 8006306.776 9186088.311 21213230.13 35098649.91 14299708.42 19676592.84 31637372.81 11481865.91 11563342.26 24680455.29 15620446.48 24233651.94 21024306.49 24400191.1 23951960.67 44116363.25 35141279.79 37789571.11 19994501.12 28027009.35 26374673.37 29495633.43 31520596.68 1-Methylnicotinamide 40117714.89 41815825.3 42214395.58 42672008.48 16116493.71 21980010.62 33018188.1 41119398.84 29230811.64 14180411.47 28313309.88 35750945.98 15510943.64 14909863.16 32644964.93 35493602.34 48126551.27 60677893.89 109201807.3 69833032.31 54455272.09 59819901.5 39124645.96 51699635.5 43187521.28 43365467.11 43061275.22 49237523.47 3'-Adenosine monophosphate (3'-AMP) 13298415.32 13277737.55 13825327.4 13958655.39 13416194.15 13424005.68 12207143.99 15677495.68 13231610.46 14034471.62 15265638.94 12889789.87 12642725.46 13291714.9 14737539.59 16652720.95 14835457.05 15731260.65 14473142.09 13231085.44 13776384.42 15017681.87 15459180.55 12719273.48 12789757.31 17630772.63 15882076.08 14225462.11 3-Methylhistidine 49021525.58 47098910.22 46915204.08 46923491.23 43851578.05 46183925.69 40412720.02 32087275.88 38203400.85 27554321.47 29755130.65 48257843.65 51218077.83 63958133.16 67535779.86 66448741.46 47450235.27 53736127.87 47442465.15 38792335 38369072.94 38023573.83 30855447.55 50345820.64 50060468.1 52981823.59 68579729.54 84504713.96 4-Guanidinobutyric acid 44504207.57 44622846.3 44524894.69 43277091.46 58983121.78 49985821.78 47700395.78 35469667.2 52862713.61 50759589.99 31355937.55 48902754.97 43076586.51 42678390.57 45256811.35 30565463.11 42344336.46 38925868.77 38834944.05 43165380.08 46598192.43 40341627.01 52412140 39278699.08 38712432.16 43348856.28 51805432.68 54545437.52 5-hydroxy-4-methoxy-5,6-dihydro-2H-pyran-2-one 16235414.15 16586973.58 16585548.69 16347914.22 12994036.51 11614125.3 16276787.77 9222993.267 16571384.41 15344344.31 13870272.12 17711902.23 14428293.57 15656481.11 14393657.71 6210188.951 12247591.4 11829982.23 21825789.86 20431826.41 19211013.42 20958050.06 19187996.92 16637906.31 15942139.5 13781448.96 18569881.89 21471417.24 5-Hydroxyindole-3-acetic acid 5731254.816 4924531.937 5318040.383 5577872.231 1827737.24 3735005.764 3429237.995 3916314.059 3789181.883 5369304.064 1392042.205 4375835.748 3622891.795 4117706.156 5043153.663 3026510.011 6931160.838 6324584.255 6551135.719 5874580.243 7003263.441 7282814.3 12526826 5221553.02 7004210.927 2911798.313 14584034.39 11476036.75 5-Methoxysalicylic acid 5026584.004 5014881.934 5087517.137 5080295.525 2664549.895 3441371.482 3452508.606 4032806.226 4731122.086 3940158.585 4575246.668 5176437.522 3786958.662 4386360.453 2469909.402 3985631.662 5513174.112 5164338.387 5679454.782 5555482.852 6521584.835 7108777.269 7759911.492 5623714.659 3989098.519 5479269.484 7299916.516 7071080.458 5'-Methylthioadenosine 14054670.2 14459320.05 14877916.69 15840346.06 12013171.45 6918768.39 18037583.2 17976561.13 17212337.4 12088434.57 16406595.41 16450164.45 9338915.54 12774608.67 10456825.47 10551251.36 9984461.317 12103090.95 13010215 23187036.55 16642169.17 14934376.67 18115276.05 13893405.99 11811915.2 11457898.59 18824240.71 17590030.6 7-Methylguanine 13528686.79 13961203.04 13870052.87 14299154.29 7226430.951 15462557.1 22394191.99 11748042.2 22437613.93 20426913.98 7471825.717 18322139.91 13230107.64 11437890.03 20345133.85 7421716.143 8638585.634 11938686.38 9952016.239 13504077.17 13211124.67 8995508.789 8597636.715 9541675.765 9010483.093 9686739.059 10756626.35 10404013.4 Acetylcholine 578365850.2 586003176.9 579299259.5 579456965.3 278039227.9 364991661.5 686989291.1 274762780.1 1008403391 745944598.4 396726297.3 1208329991 729089669.7 788675207.7 930659969.2 129678996.2 352713311.5 336625723.1 785675649.9 915504151.9 580539942.7 489022162.2 426042905.6 812310087 575040182.8 472303885.4 371001654.6 386176866.7 Adenosine 8059188019 8017932375 8059804757 8029519817 5888492447 9539729720 10353891984 8302441555 7802335097 6595373255 3892137518 9677481685 8717943460 11111982372 9368703585 12667698601 4511514658 5447243611 5648125178 7173224055 7443605325 4564041564 2756321549 10501412430 8284961889 7394868890 5984156761 13140672417 Adenosine monophosphate 1629762908 1625522136 1630732538 1645035295 2526331123 2312081134 1604701398 2185910835 1277610614 1477082384 1474498861 1248148363 1930318771 1738358467 2043064367 1929280217 2060313045 2100683566 1436712735 1085500467 1171757402 1577703238 1913511140 1384380330 1467837814 1548856818 1787731213 1645073068 Aminoadipic acid 128610704.2 127341907.8 128576092.7 128959039.1 132395789.2 131931138.4 109048689.1 203482562.3 180805062.8 133125372.6 242438336.3 133596540.3 137629144.1 166275371.4 148721388.9 170974413.3 89448823.79 123950061.5 86540199.84 94495389.64 138739938.4 155637085.6 110538452.3 105359599 111123240.5 130357739.8 91886347.39 78053678.16 Anthranilic acid 97928214.22 106229577.3 105205137.6 105183456.3 97431740.38 73224067.34 104356742.6 63810326.52 116926660.6 79459732.44 60901726.51 101380352.5 98388187.2 94895252.55 85717360.15 65123727 94658183.61 92223837.53 124223831.1 117926656.6 116127360.4 104062702.8 98168609.54 99374121.23 93216124.65 82730968.21 94253743.39 130323595.6 Argininosuccinic acid 15779866.38 15251522.11 15737227.25 15752278.51 13388240.39 14664154.06 14538971.03 21375971.57 11542547.88 17902001.45 11466053.54 16838010.76 17667117.15 16110993.51 19525391.56 13441419 17369767.1 17645252.75 14407457.56 17985159.5 10856876.61 18320215.06 16030787.59 14897699.64 14977843.46 16244265.86 22141879.93 9489889.367 Betaine 1226570573 1260080986 1273700354 1235094160 1215801526 1102866084 1336156050 829098706.8 1435569182 1352986756 923730696.5 1274730326 1444351915 1250338354 1697730903 884746978.5 1037338635 1215138095 1121452384 1137966064 1469645500 1334065104 1084405283 1277346643 1219576743 1297737697 1351724692 1803698082 Carnosine 306833521.2 301721764.5 301863550.8 303666319.4 331405950.9 288354809.7 363528340.4 201258202.3 355706732.4 307561923.9 233891848.6 260734279.3 359106682.7 336510501.3 539801594.4 327569378.3 305466690.7 276861555.7 238690210.2 251111395.3 300397025.2 254359980.8 272945833 296824550.8 286337494.2 309320325.4 363627103 323460599.7 Choline 1947656180 1989420172 2006102399 2009288977 1848497210 2002105532 2466416949 1930624719 2156993938 1957975060 1434503515 2064739695 1591459902 1539203418 2717870839 2620871396 2171744941 2187569352 1863427910 1562463629 2100665809 2008258527 1747920954 1483437260 1619134791 1491385887 1988654197 2018963333 Citrulline 190971020 187283364.8 188707146.4 188028331 202657229.3 174035540.6 221231001.3 215845094.4 175835484.4 207153591 197605628.1 223243641.7 162278467.7 187798440.7 190839667 186544822.6 194840976.9 213842209.9 203639977.4 219715178.4 178598668.4 206272046.5 226543313.1 147375553.5 140137404.5 174890701.3 156309893.8 142416704.9 Creatine 69152150015 69420283852 68767628819 68959920959 76975053632 72333414589 62550667637 73648055384 73469081988 71870087846 76705046629 61319302346 69351054600 62437584126 55973166098 66939484090 74073384278 68691706612 66407057895 67741549364 70427837064 66040237817 71124140676 64736760390 70604096474 75120479598 69296799021 68176402160 Creatinine 886635207.6 926675342.2 964536009 942506657.6 563583446.4 660351290.2 789278703.7 728620683.9 933351945.6 765649933 750160847 961310211.2 636827202.6 674233059.9 961304206.4 755640469.2 753212888.8 800268833.1 1060349329 1211448921 1091751062 1064033005 1034483948 1016915237 994465912.5 831909724.6 1039594111 1291659539 Cytidine 135911563.5 134682169.2 137142406.8 136317361.3 59947888.98 101625151.9 151827799.8 107242654.9 52281619.47 73164195.62 62264872.38 121709940.4 104029147 162384898.6 99095270.59 255018142 87810006.95 153808817.3 150220212.5 153979078.6 132403926.7 121819636.1 67243985.22 216251467.7 161246456.7 122646300.8 135169899.1 325681980.2 Cytidine 5'-diphosphocholine 118421500.9 116902198.2 117082621.4 119450512.9 60443325.1 78741231.62 102465232.2 92958078.3 146692255.7 111668118 103828317.4 142214469.8 113103302.2 127854458.2 157244416.1 109687256.3 83600632.7 75139550.65 102950425.8 123048544.1 146460435.9 143284285.3 112224197.2 135818544.3 126291171 113348194.8 144888000.3 124006260.3 Cytosine 27133422.05 32455401.52 30996574.82 31340960.1 19297021.44 24697971.3 28958292.4 12887638.65 17648307.6 17932287.18 25845480.98 30970106.3 19146113.28 27261359.01 16451548.74 37380518.73 20832735.67 37018023.93 32371378.7 34592147.38 30980949.57 35270371.85 33095196.22 37902107.31 29131706.83 17258078.7 21232211.76 33420860.6 Deoxyadenosine monophosphate 1989997.236 1939320.139 1944480.558 1906538.48 2622148.666 2179154.595 2180542.041 2569669.537 1189486.502 1647840.642 848839.1539 2274600.409 1378267.392 2220867.071 1997831.568 5736396.451 2091875.919 3318098.6 1563636.896 675606.3119 1429329.141 1712496.07 1763702.002 1755922.854 1124000.261 1444193.988 1720811.197 2191664.496 D-Erythro-sphingosine 1-phosphate 9088216.272 9094386.643 8850186.592 9060892.127 13603465.84 13749207.8 11518342.52 10299784.2 18303281.09 16923515.44 7879305.306 7008572.953 9309786.961 10915114.96 6197833.578 4785214.728 10287528.18 8021645.817 4986367.466 7862175.918 8321434.43 2924899.174 9054270.482 11154858.48 9789801.551 9081290.786 9665203.835 4559587.227 Dopamine 23807632.21 23809968.64 23493200.74 23594333.98 21473220.75 41756841.47 69879780.6 20000005.32 67836984.8 85144078.04 11378718.52 36227803.29 44940145.1 22975406.38 101036971.5 2506483.087 10584628.5 2985291.543 8642119.777 6847305.416 8445232.716 1009734.64 1135565.963 982624.8054 1108989.751 9161126.692 2794400.443 1172804.195 Epinephrine 15779241.85 15817725.78 15905629.33 15862779.9 16156075.17 13461548.04 16576535.89 17643930.97 18356237.72 10988475.96 14038638.67 15873535.82 12704717.99 13037355.34 18609507.2 15784469.26 15072768.82 18289400.13 21446710.82 17090182.01 17780811.81 16992212.07 15013329.2 19489538.8 14522679.21 12818290.69 17648776.49 19741652.31 FAD 2396848.204 2274598.128 2254699.655 2265187.036 2860608.901 1756055.088 1992017.985 2126108.924 2199633.101 2980497.974 4921873.585 2489895.943 1594146.564 2320937.881 1798255.694 2228258.657 2040512.695 2372424.398 3395115.047 2458802.231 3430807.776 3188400.877 3224044.326 2514745.338 2885192.652 2650576.163 2442419.19 2755679.202 Gamma-Aminobutyric acid 7022670877 7011703296 7000683415 7026198124 6465089319 7119681279 6122560894 7207356979 8045736324 7314985559 7144918107 6895582070 6639349484 6744595258 6978166137 6354766665 7164027833 7155862905 7035834439 7127339090 7961581464 7393671140 7510676006 7125737078 6902468513 7376951072 7485152618 7241871596 Glucosamine 9296858.18 9246934.779 9131691.446 8884538.245 54839926.57 17146562.49 11734089.38 15713771.76 33514380.93 9597287.897 16897698.77 14734235.9 8064109.104 5651636.117 8602820.66 10202802.05 5934363.362 7756375.392 5337676.795 4957463.79 13984017.82 7910995.067 9595682.624 5307444.886 6267941.148 11021255.34 6883511.836 5690627.947 Glutathione 3429674427 3431685769 3419351359 3427987325 3278337667 3420016199 3104578594 3350873314 3615845756 3692594317 3540439138 3184539207 3057372430 2997842134 3710754706 3253099068 3279244210 3031158492 3337052387 3193864141 3358736215 3322194740 3578623954 2946267720 3092358959 3192569354 3171369645 3256319250 Glycine 82726478.91 82142360.44 84446228.02 83096116.81 72834676.42 76461077.08 79796568.69 73151859.5 94198224.76 70853083.14 82566983.73 75559927.55 68110471.9 67538828.19 91200925.37 74572803.38 77453376.63 88584574.25 89138241.25 80533035.55 93210884.07 89416932.82 82408579.51 78738609.96 85877429.62 81390401 88365500.21 93125644.1 Guanine 12879537.55 13049935.55 13225780.9 13180735.98 13629113.97 17555286.82 8164297.343 13301791.88 14574959.51 8717608.569 9880104.913 9659024.427 13951162.19 14225100.45 15003467.72 3741661.88 4947711.002 17670345.85 8395533.55 16988957.42 13406002.31 11783521.57 6966610.641 9433976.408 7030101.502 13343046.18 11464416.75 21100137.41 Guanosine diphosphate 8870344.874 8778926.536 8967614.109 8657252.118 15614485.13 7043442.352 10264623.37 5873037.774 10166616.44 11749606.33 25832542.28 7774520.4 5087408.982 7149004.585 8349773.341 4718928.425 6082015.428 6367309.181 14250142.02 5389391.465 12859661.52 12545681.7 19708893.34 6242457.075 10125049.94 5522174.793 8126309.189 7831676.621 Guanosine triphosphate 1829101.956 1773727.716 1776705.664 1643508.45 2439185.881 824732.9665 1403211.487 1024982.955 2739050.957 3013287.816 6082957.016 3185631.898 1087974.029 941497.5367 1492742.132 528536.6209 735309.2759 654522.2954 3403262.483 1809128.459 2734958.677 1771925.291 2967513.411 1415029.057 2099124.775 1377772.805 986578.5847 1685765.095 Hexanoylcarnitine 3346093.579 3381370.091 3474623.225 3593070.574 1988490.819 2779943.378 4354198.842 1319819.735 2483330.113 1996344.438 1676513.469 2598911.532 4715816.284 5781739.04 5723975.498 2813569.329 2120039.079 1808956.071 3226397.261 2410670.314 1567450.589 1745072.242 2013955.623 5372172.727 3815076.139 3093384.01 4079436.53 8623128.269 Hypoxanthine 947752724.8 952342666 947983837.9 947556372.3 1010178422 888388873.6 747035261.6 1428538049 571942511.7 595583907.2 629456887.8 682628548.9 601850454.6 745183005.3 749134796.1 2756351449 1018071360 1829614401 641843861.8 703431627.5 835779415.1 736294869.4 817955961.4 967440249.6 764899919.1 876933441.5 923757388 1391739349 Imidazolelactic acid 55001121.56 56381974.7 57184429.29 56047663.25 44419114.2 45990295.79 69847514.51 34513674.9 65747145.15 51396806.2 34523911.51 59715852.36 51117753.03 57406483.13 67539149.71 41399380.76 52218240.41 48420620.02 71438870.46 69688372.3 66705486.45 62305821.22 39911889.63 53517705.94 58292307.85 42741487.85 62921379.21 66724973.55 Inosine 398387925.9 400502023.4 399765875.7 399812225.7 364958855.3 384789588.7 323976772.7 677909552.9 192269582.2 214199612.5 262922884.3 300537922.5 246467649 354683839.4 261202512.5 887244022.4 419073663 812968337.6 294157889.1 297926617.3 404748269.7 336782880 306187531.7 474375135.1 327225171.7 356454734.2 369478369 545409175 L-Acetylcarnitine 3856065851 3938571992 3972518982 3972009650 3310339798 3044469027 4268135906 2533410668 3730457094 4188026119 2839958474 4517632632 3763208176 3941039910 4291111000 2956225961 3066036333 3007678480 4636280387 4800008082 3909477856 4647576548 4040313289 4245227669 3894755526 3549030370 4302262351 4569068715 L-Alanine 631640017.4 629379330 627934089 632846603.5 640904830.8 585477150.7 558772505 650912603.7 700573917.3 682680798.7 683910701.3 617707671.4 631554992.3 548626086.4 739334587.2 479496453.7 663060460.4 561934019.8 624121857.4 666861224.4 674384509 675457529.6 663218743.4 633021953.7 681094267.1 688408691.5 655491717.2 504041671.2 L-Arginine 359306361.9 347737577.2 351169466.4 351637602 363626095.9 336355502.6 375682884.7 409416483.1 431405336.3 398074706.4 298429593.5 404088594.5 385572615 385447292 405109599.9 321442043 319506856.3 339090128.9 348830986.5 409068664.2 373745394.7 400089369.9 371733066.3 318821533.1 264976139.3 291610857.9 376099503.7 344671918.3 L-Aspartic acid 3445109719 3318001056 3374066363 3396998214 3817758385 3696495032 3335427280 3272152806 4365216886 4111672266 4309778234 3519469746 3986795916 3906652026 3825988000 3669030646 3046987107 3030754360 2761710697 2910708004 3583528378 3233370313 3502254085 2975214614 2923857250 3171922063 3412642540 3310707353 L-Carnitine 4444334393 4637318508 4553958597 4542867391 4184181462 3903428628 4136040658 3482787143 5101382954 3808644821 4147996840 4641894077 3767310185 4007821140 4366014465 3254000671 4737071968 5162224406 4798395642 4505832202 5178989416 5295130582 4577905939 4346910485 4133820836 3762440503 4313358069 4793697016 L-Ergothioneine 33681187.32 33336152.14 33554485.18 31780451.59 37483273.31 36730731.31 29567344.12 33289764.75 41038858.73 45882371.22 29914234.12 29646966.23 30605404.94 24230427.69 47204579.32 29191813.01 18453293.38 34390125.88 25376100.67 23895125.22 35421368.73 28434375.87 24915903.45 30540347.45 30524127.62 43995943.73 36639146.34 32958070.54 L-Glutamic acid 7097729553 7031076628 7137322394 7070068543 7260671880 7344182919 7401389305 7235425728 7442666813 7580339146 8107578966 7817894570 7304824394 7125587744 7881675967 7193251247 6546541210 6593058664 7243542158 7115894482 6609120948 7424917239 7620646380 6267530503 6759222551 6294690919 6317543200 6876768350 L-Glutamine 16825308977 16530686358 16636076913 16486142762 17825722630 17337153103 16402667925 17740604163 18920299703 17320078329 20000345346 15859360181 17072879974 17143752573 19309566149 16462551100 17689561695 16697778877 17204879180 16025259706 16788632757 16913320887 17827416140 14832022908 16239426896 18165907575 16854696169 16633958436 L-Glutathione oxidized 8345679.086 8212078.047 8581750.897 9162347.221 4401954.796 3804792.226 6270751.193 7017303.856 8566808.289 4493704.634 6971898.442 5408801.084 3737615.959 5928864.159 6142572.825 4006428.472 12168233.68 8571618.302 7230115.518 8075107.813 8511544.561 8926173.355 12877092.77 5131593.496 5009998.441 2418989.545 7809668.428 7648208.173 L-Histidine 600438244.7 613243102.8 620237782.3 612899431.3 669746226.8 638703476.1 594726818.7 659000055.6 766495731.4 643182122.7 618176828.8 654574400.7 645171147.4 808325542.1 749942213.4 800044273.5 664781872.4 653315036 652966002.6 676763854.5 802264782.2 645507768.3 700380165.7 643679369.1 587204515 736627443.1 908763422 781989827.7 L-Isoleucine 519333805.3 538167763 536166789.5 531420112.8 497999812.1 409886797.3 541882450.9 369568960.9 602577054.4 546792041.8 488791206.3 645216868.7 464038562.8 393283546 707910623.4 343867654.2 464139930.3 419629562.7 583126693.4 510545411.3 573210054.1 602691579.6 540756780.2 526180164 475988060 458318392.9 557614347.3 341836087.6 L-Leucine 930179307.7 928403585.4 926230346.8 922176192.2 836361773.9 664099374.4 940498117.9 795902759 1072630329 881129272.2 940645125.1 1104784986 904435895 826513055.8 1303879966 648098884.4 862666855 824576795.4 1026284898 933249988.2 1084551773 1136897661 891683463.1 943608371.6 904912166.6 786726352.5 1178139862 651523000 L-Lysine 99220160.93 97922543.15 97911773.09 99272091.2 99108390.24 84015375.42 103733839.4 84388126.95 85511518.76 89786114.86 79951657.22 103747346.3 97683602.6 105017721.3 114645048.3 82503038.37 108272702.8 96012864.56 116798869 112290305.8 95630249.11 112862931.7 109380920.2 105134999.3 91007056.02 96255859.91 121750357.7 124981228.2 L-Methionine 577941346.7 575599105.3 579080971.5 570629774.6 494320857.8 517155755.3 611697959.6 676973414.6 703477724.9 635134885.1 779868703.6 813784765 419576451.7 385888191.8 363957951.4 319947625.5 532573688.9 668194328 692083923 787523350.6 720990631.1 825457243.8 855012260.5 591175392.6 404094384.4 378781492.1 322419492.3 341268280.3 L-Phenylalanine 825898356.4 829700011.7 828735482.3 831376494.9 609031513.9 629653572.8 685863009.7 662837512.9 920663425.5 801670469.3 810510677.2 868579495.9 764221887.3 891113398.4 1082154322 939906970.9 648960141.3 757919055.4 805868647 797289207.3 985286688.6 1035774240 806659965.2 736799464.8 813405102 822127831.3 1012165687 1110717385 L-Proline 2619110132 2660464806 2661438972 2669217216 1759554787 2181590068 2770117123 2480164012 3214079463 2371193836 2994911875 3184815425 2388229367 2500042650 3276474355 2221430289 2355225658 2373175450 2698913782 2966870881 3045808977 3016569001 2499816966 2624010387 2529604830 2252766017 2516353084 1864976218 L-Saccharopine 22098588.33 21624672.31 21796010.94 21818137.29 26231379.11 27941712.56 23966010.45 21626971.83 23706052.58 27383362.83 25692932.06 26104238.88 28157517.94 22676845.37 19501952.92 20468089.07 24212545.13 32463778.76 20694313.73 15718101.01 17671960.52 22610505.44 20785178.76 19943669.18 16613160.32 18810364.05 18788504.55 19125801.76 L-Serine 577890315.8 566648052.3 583251672.1 581142483.4 542629548.3 577532633.2 544931382.8 563941287.2 631161402 607005935.1 624703545.4 610184956.1 564645717 560144183 617436182.3 546662703.7 534208220.9 539815255.2 577379536.4 573779343.5 549258074.1 590496170.4 634734792.9 528790026.9 542838031 546516484.5 546210938.1 586586646.9 L-Threonine 1070816155 1059397848 1075782709 1068411236 979186414.9 848675050.9 1045832394 1022355524 1133260701 1014995504 1071350776 1044883897 1040290077 1026256758 1094224803 932772217.4 1079875139 959383828.9 1154576011 1184014950 1140590708 1209491717 1171295621 1089363281 1055922343 1041946506 1057861973 1137431422 L-Tryptophan 181786121.7 178095129.4 180159665.8 180779972.3 128531884.4 116959451.8 134482300.6 111097712.5 181124415 184254524.9 154242951.4 163021470.8 182809623.1 226888767.9 300995774.6 228708556.9 139894180 136089827.7 150813173.1 128833754.2 178154135.4 204085116.8 166054128.5 126465909.3 168014198.8 184970268.9 292347813.7 271345652 L-Tyrosine 495271503.9 492992988 495804449.1 497547101.8 444803819 496181678.6 492170291.9 618201778.6 503470293.3 490279224 551017716.9 618369539.7 376463033.7 389720510.7 460606676.8 364947520.4 517710521.3 598071139.4 578892269.3 701657546.7 561069332.5 626834112.2 602441403.3 580391000.1 360804995.9 447122915.5 488646484.2 416137376.2 Methionine sulfoxide 14752073.93 14929030.14 14625742.14 14669098.04 11407303.21 13237363.99 15367590.52 17664515.9 19567334.27 16616203 22184981.93 17850246.95 10454214.64 10930658.17 9234851.399 6121714.174 9849715.694 14969518.71 16168654.77 18624340.72 22559723.67 26145534.5 18545005.31 15119558.08 11734626.41 11666766.05 6981636.917 11013344.23 Methylimidazoleacetic acid 70864944.64 74493139.33 74118243.67 73984292.19 56504269.14 65261033.84 78364218.69 43033476.63 173264871 113667210.7 42389177.77 130214110.4 64396686.23 52272010.95 97634615.98 37312648.22 55261837.94 44531286.01 71702088.18 55140685.51 107337826.3 86386529.1 80925532.08 49245296.81 59502068.34 40969671.46 63576880.34 73592157.22 Myo-inositol 3092828.072 2848473.432 2976518.644 2998921.561 1810500.455 2704253.006 2289478.529 3290456.475 2213655.844 2748798.526 2840410.972 3016319.536 2667403.765 2507126.851 1193848.824 2065593.708 3467066.135 3209447.326 3341901.758 3410030.634 3048038.001 3664438.656 3775243.465 2857729.243 2708778.95 3768987.863 3722809.178 2995757.296 N6,N6,N6-Trimethyl-L-lysine 222550846.8 222197115.9 220413312.4 222414420.5 164599614.6 201494369.1 267386431.2 185069325.4 256435154.7 214966096.8 221231295.1 268069179.4 202514226.5 225283205.8 249845461.2 214078667.6 200651845.3 218583445.3 242737208.2 223628353.7 227278857.9 266116546.4 230620878.5 204178383 198408567.1 175767341 227297503.2 221957527.3 N6-Acetyl-L-lysine 20687348.53 22157190.08 21139422.98 21673848.68 20166578.22 18828690.1 21058118.71 15325171.56 19767209.4 19611917.16 15248962.59 21451607.28 20629044.05 21540860 23637771.88 15306488.28 21215188.93 19394850.22 21892300.48 25265268.26 20759395.8 24563534.41 25302871.99 26269171.53 22694902.6 19370784.45 27589834.86 29721016.81 N-Acetyl-1-aspartylglutamic acid 329462690.7 318689180.8 321145112 320650720.6 178965120.3 231300441.6 212014718.2 389011694.5 240641451.3 224591260.2 383827262.8 321618671.3 184093513.1 219131099.4 235023016 252983526.4 452710667.8 420508590.7 489939816.3 366448661.7 400475328 424340516.1 385831646 324304185.2 329587149.2 411249210.3 324414074.6 329473992.3 N-Acetyl-D-lactosamine 7508642.039 7266586.295 7402653.919 7408993.29 6189156.755 6682501.39 7904883.37 5494385.391 7742530.339 7648158.634 7604674.843 7771021.722 7565797.782 7038332.005 7963952.892 6433494.182 7573389.405 7230752.463 8387463.184 6092818.388 7475771.15 8429520.822 7800292.353 7103900.269 7466827.038 6953690.845 8694055.528 8465979.822 N-Acetylglutamic acid 56265526.95 56243321.55 55850753.22 54877016.09 60462902.08 56925779.26 52848028.8 51647095.79 61111261.37 67216307.14 65990278.51 63635966.39 60470172.21 57063317.99 56461220.45 44526854.9 53839764.45 50490598.81 48094378.79 55023603.99 66893241.76 65993815.77 72867840.94 56055410.05 60443322.42 50517020.26 58315907.01 52420193.32 N-Acetyl-L-aspartic acid 7301433930 6866900524 7011291262 7023342219 8387163819 8405082360 6990803206 7316820054 7405386996 8671265433 8113192738 6884242329 8289469055 8477224105 7794460445 7388157089 7392285690 6804345416 6240805437 6472675559 6247167826 6311624645 7616648227 6512974430 6473003057 7475922366 7185057383 7268783978 N-Acetylornithine 163955101 164059478.3 166612758 164399477.4 123912265.3 134784226.7 174576269.3 120400292.2 165192744.3 141034963.4 152223001.6 171026675.5 173774270.6 158578680.8 171902130.9 144269946.7 155582666.8 167146887.1 185403202.9 159260241.3 177190592.8 197391789.6 156041162.4 168462815.4 187467798.7 156461258.4 175206166.2 172112755.4 NAD 298247009.3 301765921.5 295524137.8 299996635.9 280103823.2 293586724.6 305129245.8 248812720.7 412423139.4 351464239.9 404118340.7 301382927.5 315041226.6 328961925.2 390609830.3 153757047.9 177874863.1 151669934 351423168.1 315096201.8 326325899.1 320925612 277756754.7 285773174.3 313172257.4 280955169.3 293287919 305770650.5 Nicotinamide 3163085163 3143773454 3011488978 3108398158 3351674188 2444938957 2643503413 3361649042 2032543933 2175008957 1514586048 2958697514 1178522965 1484762579 2566237411 5205878686 5167364883 5184318135 2303745966 1831388812 2870227245 3311902006 2954321180 2780580708 2219076979 2030742077 3595604966 3237757683 NMN 4120776.699 4097565.412 4135833.978 4119111.377 2845615.157 3534984.816 3464547.772 3963632.818 4284850.005 3904299.287 4268182.107 4521998.878 2712438.468 3391106.323 4273256.893 3063381.364 4555502.509 4452354.796 4627380.903 4850359.398 4866622.273 5508885.005 5523493.372 3241461.469 3436828.469 2677231.437 3843581.373 3604056.306 N-α-L-Acetyl-arginine 39089568.18 39549845.92 39276105.54 39235452.07 34191044.55 32594957.99 39155990.95 43850665.55 41445927.16 30781977.96 44107848.61 42708977.03 37662752.73 31847568.31 35313183.86 38487796.59 38858186.79 41165380.99 46960218.64 44023231.59 38741784.64 47954650.02 34583166.09 39833989.97 45215701.89 39032830.28 34538109.09 33304932.21 Palmitoylcarnitine 81367554.83 84504660.54 86124595.82 84453271.97 111304439.4 135451958.9 112640581.9 64263495.25 157315490.3 140506274.2 56967587.97 60680953.47 104179710.4 107219329.2 67408577.85 89991277.66 75244279.15 82592621.88 49754388.27 56915637.89 82046860.58 44627789.9 74223622.76 76475091.12 89392347.99 81410408.88 88393988.41 98571206.91 Pipecolic acid 110781272.6 111601530 112196094.7 111195472.2 75086169.72 92409499.07 115514665.6 95460719.48 123386955.5 107121424.6 130014906.4 127442731.7 103179744.4 106755106.1 118201066.1 100382866.6 115967127.5 115625077.3 101012788.8 120469579.2 127705156.2 114102529.5 98509169.94 101156200.7 113551673.5 101848232.5 120460707.5 101135568.6 Propionylcarnitine 88764128.16 92745480.61 94600734.18 93688127.17 65242443.25 74156077.85 115585831.8 59225071.76 62535857.18 87227607.78 64363079.98 92081600.55 80847635.64 99667903.11 72831045.93 54210295.7 60589081.19 88473358.05 116481694.1 108427519.3 92368294.27 106121949.9 73214824.88 142040862 106024439.7 94999015.47 87844308.73 105678892.8 Pyridoxamine 5-phosphate 14876311.58 13849662.14 14919646.55 14863220.81 14675745.48 13286396.3 18220802.52 10364164.89 18949650.4 17221239.69 10337203.93 16976780.03 15809640.96 18557886.51 18996309.31 14521841.62 10582048.29 15009773.66 15088057.95 11576276.72 13434074.81 13169891.52 14116471.44 14632601.85 13607486.67 10990764.3 14722930.97 15551240.8 S-Adenosylhomocysteine 19378713.3 19155656.3 19219211.74 19411583.61 19639981.4 22102814.13 26519378.43 20746554.88 17196673 21389015.29 13398161.03 17936076.62 20850012.57 23377829.72 29914599.23 30415911.47 19188892.93 25256764.54 14324472.98 13183079.33 12540680.79 14211269.31 16633738.82 18052119.97 14693186.77 16480268.23 18861690.74 25178145.02 S-Adenosylmethionine 82452874.99 79691958.08 79129811.77 79292107.72 81229514.81 100105768.6 81792781.81 97907591.63 130437901.6 103327761.4 92307560.34 102816689.8 99848813.76 92699451.5 94199336.08 63841790.42 93239500.48 91916167.96 70348429.52 94068826.09 83955677.2 93547010.27 85037247 83662654.43 69709865.55 92268671.84 83544237.22 70827928.63 Symmetric dimethylarginine 22230915.18 22174473.47 22050103.7 22314676.4 17798386.71 19707394.97 20638717.84 16079661.91 19073487.31 18662498.43 18205373.8 25357274.6 20479190.54 25845683.42 30931757.52 20977743.03 22336595.47 23477759.57 24813439.97 23467972.44 22812294.37 26526812.98 25523915.15 21713377.1 21871952.29 22795622.17 33222771.92 31219409.82 Taurine 6955127487 6996036501 6962745263 6967744618 6151503145 6927757053 7543767423 6530506753 8155429483 7128507335 6755449583 7644246114 6634714339 6651671686 8595422886 6548581735 6545694882 6126408934 6761311667 7052065509 7132877457 7169877903 7257379916 6371986254 6570250861 6112430166 7169054269 7383914872 Trigonelline 16644235.33 16812368.52 16065736.89 16675600 16701747.74 14890029.64 17743792.48 16882230.01 15906961.42 14855936.19 21535062.19 18748186.85 15090935.84 15558422.26 19097729.93 17742655.63 14515503.56 15675667.02 16873496.27 15497473.22 16866428.69 17577461.45 19248929.44 15782534.67 17070235.6 13939657.92 16697769.84 17090748.05 UDP-N-acetylglucosamine 29853004.03 30064790.31 30350642.49 29816759.71 31040541.09 27943932.92 28735841.37 29956876.85 26414862.38 28886185.45 36936533.2 32143203.27 26273360.52 29119575.3 33017737.43 32366125.24 24884703.8 29812747.17 32570705.39 27879376.79 28664406.37 32780657.15 32753637.11 27586056.63 30707739.1 27072664.21 27744389.01 29910683.85 Uracil 11418757.79 10588222.69 10693354.07 10740865.77 6799418.219 9499134.069 10469016.88 9343657.813 8957575.617 9968960.681 11368308.99 12889690.06 15350584.21 18265517.35 12548875.69 11219293.2 10486271.95 11499040.75 9026206.14 10868718.67 9761597.645 11959511.12 15350365.66 10808555.54 13057243.75 12390866.57 12425320.83 10820032.69 Υ-L-Glutamyl-L-glutamic acid 83422294.84 81436417.33 82036532.65 81958591.53 82595891.15 77342903.82 107073884.1 114993685.6 45473328.84 76480325.15 62975123.53 103413218.7 31041996.68 63675689.31 79857250.57 215814174.6 86854585.48 121944078 60706419.68 55328478.05 64686074.82 60076424.25 99390647.48 51569046.3 76512348.97 76966141.99 66759930.4 123471662.2 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name m/z RT [min] 1-Methylhistamine 126.10248 11.075 1-Methylnicotinamide 137.07087 13.022 3'-Adenosine monophosphate (3'-AMP) 348.06866 8.09 3-Methylhistidine 170.09226 7.454 4-Guanidinobutyric acid 146.0925 9.066 5-hydroxy-4-methoxy-5,6-dihydro-2H-pyran-2-one 145.04943 6.051 5-Hydroxyindole-3-acetic acid 192.06532 7.505 5-Methoxysalicylic acid 169.04941 8.285 5'-Methylthioadenosine 298.09635 2.963 7-Methylguanine 166.07227 7.149 Acetylcholine 146.11746 9.235 Adenosine 268.10356 4.066 Adenosine monophosphate 348.06976 8.791 Aminoadipic acid 162.07595 9.314 Anthranilic acid 138.05477 6.525 Argininosuccinic acid 291.12946 10.479 Betaine 118.08612 6.027 Carnosine 227.11359 9.392 Choline 104.10685 11.321 Citrulline 176.10286 9.551 Creatine 132.07653 8.758 Creatinine 114.06613 4.339 Cytidine 244.09254 6.865 Cytidine 5'-diphosphocholine 489.11391 9.56 Cytosine 112.05043 5.699 Deoxyadenosine monophosphate 332.07485 8.058 D-Erythro-sphingosine 1-phosphate 380.25539 3.01 Dopamine 154.0862 13.107 Epinephrine 184.0967 3.178 FAD 786.16313 7.567 Gamma-Aminobutyric acid 104.07045 9.165 Glucosamine 180.0865 8.043 Glutathione 308.09052 8.925 Glycine 76.03919 9.362 Guanine 152.0566 7.075 Guanosine diphosphate 444.03085 11.307 Guanosine triphosphate 523.99732 11.943 Hexanoylcarnitine 260.18522 3.011 Hypoxanthine 137.0457 5.185 Imidazolelactic acid 157.06066 6.039 Inosine 269.0876 6.295 L-Acetylcarnitine 204.12286 6.038 L-Alanine 90.05487 8.733 L-Arginine 175.11893 13.951 L-Aspartic acid 134.04467 9.352 L-Carnitine 162.11227 7.689 L-Ergothioneine 230.09561 8.684 L-Glutamic acid 148.06022 9.101 L-Glutamine 147.07625 9.005 L-Glutathione oxidized 613.15831 10.945 L-Histidine 156.0767 9.674 L-Isoleucine 132.10181 6.313 L-Leucine 132.10181 5.985 L-Lysine 147.11271 13.496 L-Methionine 150.05824 6.518 L-Phenylalanine 166.08617 5.212 L-Proline 116.07046 7.357 L-Saccharopine 277.13905 9.733 L-Serine 106.04979 9.359 L-Threonine 120.06543 8.377 L-Tryptophan 205.09704 6.851 L-Tyrosine 182.08107 7.726 Methionine sulfoxide 166.05314 7.818 Methylimidazoleacetic acid 141.06574 3.964 Myo-inositol 181.07051 10.048 N6,N6,N6-Trimethyl-L-lysine 189.15962 12.232 N6-Acetyl-L-lysine 189.12322 7.595 N-Acetyl-1-aspartylglutamic acid 305.09747 10.769 N-Acetyl-D-lactosamine 384.14939 9.791 N-Acetylglutamic acid 190.07082 9.06 N-Acetyl-L-aspartic acid 176.0552 9.332 N-Acetylornithine 175.10764 8.001 NAD 664.11535 8.937 Nicotinamide 123.05511 2.954 NMN 335.06311 9.473 N-α-L-Acetyl-arginine 217.12926 8.889 Palmitoylcarnitine 400.34161 1.745 Pipecolic acid 130.08619 7.155 Propionylcarnitine 218.1385 4.803 Pyridoxamine 5-phosphate 249.06317 9.486 S-Adenosylhomocysteine 385.12823 8.234 S-Adenosylmethionine 399.14398 9.873 Symmetric dimethylarginine 203.15011 11.886 Taurine 126.02181 8.548 Trigonelline 138.05489 9.727 UDP-N-acetylglucosamine 608.08799 9.727 Uracil 113.03446 3.387 Υ-L-Glutamyl-L-glutamic acid 277.1027 10.678 METABOLITES_END #END