#METABOLOMICS WORKBENCH LIUqq140904_20250322_181936 DATATRACK_ID:5768 STUDY_ID:ST003833 ANALYSIS_ID:AN006294 PROJECT_ID:PR002393 VERSION 1 CREATED_ON April 1, 2025, 12:02 pm #PROJECT PR:PROJECT_TITLE Lactate activates trained immunity by fueling the tricarboxylic acid cycle and PR:PROJECT_TITLE regulating histone lactylation PR:PROJECT_SUMMARY Using 13C-based metabolic tracers, we investigate the role of physiologic carbon PR:PROJECT_SUMMARY sources (PCSs) on glucose metabolism in trained immunity. β-glucan treatment PR:PROJECT_SUMMARY led to the rapid conversion of 13C-glucose into lactate and intracellular TCA PR:PROJECT_SUMMARY cycle intermediates (e.g., citrate and fumarate) within the first 8 hours in PR:PROJECT_SUMMARY monocytes. As expected, glucose and glutamine were consumed within 12-24 hrs PR:PROJECT_SUMMARY during the trained immunity process, and PCS treatment mildly affected glucose PR:PROJECT_SUMMARY and glutamine consumption in β-glucan treated monocytes. A slower decrease of PR:PROJECT_SUMMARY other carbon sources, including βOHB, citrate, and pyruvate, was observed in PR:PROJECT_SUMMARY the PCS-supplemented medium compared to the glucose-supplemented medium. PR:INSTITUTE Wuhan University PR:LAST_NAME Liu PR:FIRST_NAME Shi PR:ADDRESS Luojia Hill, Wuchang District, Wuhan, Hubei, 430072, China PR:EMAIL liushi_liushi@whu.edu.cn PR:PHONE 0086-02768754819 #STUDY ST:STUDY_TITLE Lactate activates trained immunity by fueling the tricarboxylic acid cycle and ST:STUDY_TITLE regulating histone lactylation ST:STUDY_SUMMARY Using 13C-based metabolic tracers, we investigate the role of physiologic carbon ST:STUDY_SUMMARY sources (PCSs) on glucose metabolism in trained immunity. β-glucan treatment ST:STUDY_SUMMARY led to the rapid conversion of 13C-glucose into lactate and intracellular TCA ST:STUDY_SUMMARY cycle intermediates (e.g., citrate and fumarate) within the first 8 hours in ST:STUDY_SUMMARY monocytes. As expected, glucose and glutamine were consumed within 12-24 hrs ST:STUDY_SUMMARY during the trained immunity process, and PCS treatment mildly affected glucose ST:STUDY_SUMMARY and glutamine consumption in β-glucan treated monocytes. A slower decrease of ST:STUDY_SUMMARY other carbon sources, including βOHB, citrate, and pyruvate, was observed in ST:STUDY_SUMMARY the PCS-supplemented medium compared to the glucose-supplemented medium. ST:INSTITUTE Wuhan University ST:LAST_NAME Liu ST:FIRST_NAME Shi ST:ADDRESS Luojia Hill, Wuchang District, Wuhan, Hubei, 430072, China ST:EMAIL liushi_liushi@whu.edu.cn ST:PHONE 0086-02768754819 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #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 - Sample1 Sample source:Cultured cells | Treatment:Control RAW_FILE_NAME(Raw file name)=20240402_QC_BEHC18_NEG_MSMS1.raw SUBJECT_SAMPLE_FACTORS - Sample2 Sample source:Cultured cells | Treatment:Control RAW_FILE_NAME(Raw file name)=20240402_QC_BEHC18_NEG_MSMS2.raw SUBJECT_SAMPLE_FACTORS - Sample3 Sample source:Cultured cells | Treatment:Control RAW_FILE_NAME(Raw file name)=20240402_QC_BEHC18_NEG_MSMS3.raw SUBJECT_SAMPLE_FACTORS - QC-1 Sample source:Cultured cells | Treatment:Control RAW_FILE_NAME(Raw file name)=20240402_QC_BEHC18_NEG_MSMS4.raw SUBJECT_SAMPLE_FACTORS - Sample4 Sample source:Cultured cells | Treatment:glucan RAW_FILE_NAME(Raw file name)=20240402_QC_BEHC18_POS_MSMS1.raw SUBJECT_SAMPLE_FACTORS - Sample5 Sample source:Cultured cells | Treatment:glucan RAW_FILE_NAME(Raw file name)=20240402_QC_BEHC18_POS_MSMS2.raw SUBJECT_SAMPLE_FACTORS - Sample6 Sample source:Cultured cells | Treatment:glucan RAW_FILE_NAME(Raw file name)=20240402_QC_BEHC18_POS_MSMS3.raw SUBJECT_SAMPLE_FACTORS - QC-2 Sample source:Cultured cells | Treatment:glucan RAW_FILE_NAME(Raw file name)=20240402_QC_BEHC18_POS_MSMS4.raw SUBJECT_SAMPLE_FACTORS - Sample7 Sample source:Cultured cells | Treatment:glucan_pcs RAW_FILE_NAME(Raw file name)=24NP07020001_BEHC18_NEG.raw SUBJECT_SAMPLE_FACTORS - Sample8 Sample source:Cultured cells | Treatment:glucan_pcs RAW_FILE_NAME(Raw file name)=24NP07020002_BEHC18_NEG.raw SUBJECT_SAMPLE_FACTORS - Sample9 Sample source:Cultured cells | Treatment:glucan_pcs RAW_FILE_NAME(Raw file name)=24NP07020003_BEHC18_NEG.raw SUBJECT_SAMPLE_FACTORS - QC-3 Sample source:Cultured cells | Treatment:glucan_pcs RAW_FILE_NAME(Raw file name)=20240402_QC_BEHC18_NEG_MSMS5.raw #COLLECTION CO:COLLECTION_SUMMARY Monocytes were cultured in modified RPMI medium (MM) containing the indicated CO:COLLECTION_SUMMARY 13C-labeled carbon source and treated with β-glucan (5 μg/ml) for 4 hrs. CO:COLLECTION_PROTOCOL_FILENAME Liu_Shi_Protocol.txt CO:SAMPLE_TYPE Cultured cells #TREATMENT TR:TREATMENT_SUMMARY Monocytes were cultured in modified RPMI medium (MM) containing the indicated TR:TREATMENT_SUMMARY 13C-labeled carbon source and treated with β-glucan (5 μg/ml) for 4 hrs. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Metabolite extraction: 1. 25 mg tissues for each samples were weighed added into SP:SAMPLEPREP_SUMMARY thickened centrifuge tubes, simultaneously, 2 magnetic beads were added as SP:SAMPLEPREP_SUMMARY well； 2. Add 10 μL of the prepared internal standard 1 to each sample at the SP:SAMPLEPREP_SUMMARY same time; 3. Adding 800 µL of pre-cooled extraction reagent (methanol: SP:SAMPLEPREP_SUMMARY acetonitrile: water (2:2:1, v/v/v)), 50HZ grind for 5min; 4. Place the ground SP:SAMPLEPREP_SUMMARY samples at -20°C for 2h; 5. Centrifuge the sample in a centrifuge（25000 g SP:SAMPLEPREP_SUMMARY *4℃, 15min，Add 600µL of each sample in split-new EP tubes, then freeze dry; SP:SAMPLEPREP_SUMMARY 6. Add 600 μL of 50% methanol to the dried sample, shake until completely SP:SAMPLEPREP_SUMMARY dissolved; 7. Cenrtrifuge at 25000 g *4℃ for 15min，Take the supernatant and SP:SAMPLEPREP_SUMMARY place it in a split-new EP tube; 8. Take 10 μL of each sample and mix into QC SP:SAMPLEPREP_SUMMARY samples. Pass prepared supernatant to LC-MS/MS steps. SP:SAMPLEPREP_PROTOCOL_FILENAME Liu_Shi_protocol.txt #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY In this experiment, waters 2777c UPLC (waters, USA) in series with Q exactive HF CH:CHROMATOGRAPHY_SUMMARY high resolution mass spectrometer (Thermo Fisher Scientific, USA) was used for CH:CHROMATOGRAPHY_SUMMARY the separation and detection of metabolites. Chromatographic separation was CH:CHROMATOGRAPHY_SUMMARY performed on a Waters ACQUITY UPLC BEH C18 column (1.7 μm, 2.1 mm × 100 mm, CH:CHROMATOGRAPHY_SUMMARY Waters, USA), and the column temperature was maintained at 45 °C. The mobile CH:CHROMATOGRAPHY_SUMMARY phase consisted of 0.1% formic acid (A) and acetonitrile (B) in the positive CH:CHROMATOGRAPHY_SUMMARY mode, and in the negative mode, the mobile phase consisted of 10 mM ammonium CH:CHROMATOGRAPHY_SUMMARY formate (A) and acetonitrile (B). The gradient conditions were as follows: 0-1 CH:CHROMATOGRAPHY_SUMMARY min, 2% B; 1-9 min, 2%-98% B; 9- 12 min, 98% B; 12-12.1 min, 98% B to 2% B; and CH:CHROMATOGRAPHY_SUMMARY 12.1-15min, 2% B. The flow rate was 0.35 mL/min and the injection volume was 5 CH:CHROMATOGRAPHY_SUMMARY μL. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters ACQUITY UPLC BEH C18 (100 x 2.1mm,1.7um) CH:SOLVENT_A 100% water; 0.1% formic acid CH:SOLVENT_B 100% acetonitrile CH:FLOW_GRADIENT 0-1 min, 2% B; 1-9 min, 2%-98% B; 9- 12 min, 98% B; 12-12.1 min, 98% B to 2% B; CH:FLOW_GRADIENT and 12.1-15min, 2% B CH:FLOW_RATE 0.35 mL/min CH:COLUMN_TEMPERATURE 45 CH:METHODS_FILENAME Liu_Shi_Protocol.txt #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE Liu_Shi_Protocol.txt #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 Mass spectrometry conditions:Using Q Exactive HF(Thermo Fisher Scientific, USA) MS:MS_COMMENTS perform primary and secondary mass spectrometry data acquisition. The full scan MS:MS_COMMENTS range was 70‒1050 m/z with a resolution of 120,000, and the automatic gain MS:MS_COMMENTS control (AGC) target for MS acquisitions was set to 3e6 with a maximum ion MS:MS_COMMENTS injection time of 100 ms. Top 3 precursors were selected for subsequent MSMS MS:MS_COMMENTS fragmentation with a maximum ion injection time of 50 ms and resolution of MS:MS_COMMENTS 30000, the AGC was 1e5. The stepped normalized collision energy was set to 20, MS:MS_COMMENTS 40 and 60 eV. ESI parameters were setting as : Sheath gas flow rate was 40, Aux MS:MS_COMMENTS gas flow rate was 10， positive-ion mode Spray voltage(|KV|) was 3.80, MS:MS_COMMENTS negative-ion mode Spray voltage(|KV|) was 3.20， Capillary temperature was MS:MS_COMMENTS 320°C， Aux gas heater temperature was 350°C. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak intensity MS_METABOLITE_DATA_START Samples Sample1 Sample2 Sample3 Sample4 Sample5 Sample6 Sample7 Sample8 Sample9 Factors Sample source:Cultured cells | Treatment:Control Sample source:Cultured cells | Treatment:Control Sample source:Cultured cells | Treatment:Control Sample source:Cultured cells | Treatment:glucan Sample source:Cultured cells | Treatment:glucan Sample source:Cultured cells | Treatment:glucan Sample source:Cultured cells | Treatment:glucan_pcs Sample source:Cultured cells | Treatment:glucan_pcs Sample source:Cultured cells | Treatment:glucan_pcs Uric acid 3.66590127061305E7 4.78420045680294E7 6.15661222363285E7 1.31622997602856E8 2.04346176642751E7 2.00202883500187E7 6.86730918389309E7 6.40784399847212E7 6.04786405482204E7 L-Threonine 1.75482853299213E7 2.50847168528953E7 2.62355636216744E7 3.21940385112079E7 2.43733226992158E7 1.95032474522379E7 2.2747015179054E7 2.14073995689118E7 2.67131894426879E7 Citrulline 2.89354368028717E7 2.46442258508366E7 2.61136986301615E7 2.01224193018517E7 1.3649593124696E7 2.18234515035804E7 2.51711483062359E7 2.60839696262281E7 2.28155703919505E7 Inosine 2.33663637826351E8 1.78345235040775E8 1.88037475291629E8 8.99488517302694E7 1.29016865119352E8 1.643606425789E8 1.51987220132213E8 1.54007372348529E8 1.87012746582085E8 L-Glutamic acid 1.52553547035209E8 1.68170336397534E8 1.33393908266838E8 1.05399185059637E8 9.26840177299053E7 4.04714865556502E7 1.12136768323659E8 1.2742460699948E8 1.30181413844521E8 5'-Methylthioadenosine 1.6070388973399E7 8879269.30744759 1.39798549065204E7 6148363.67487372 7331762.58611098 1.43952121693519E7 2.35713964646587E7 2.15914632845122E7 9613662.55380076 L-Phenylalanine 6.94572661295316E8 8.42110878657021E8 5.87913018641916E8 1.21617769011986E9 9.66412722617811E8 9.94056062660801E8 6.6116362997824E8 6.66414548469868E8 7.67634569865053E8 Creatine 4.44248299955182E9 4.59817316871486E9 5.06826935503501E9 3.77023824733003E9 3.32769638880557E9 4.63263331882942E9 6.9665983181033E9 4.84282607546179E9 4.93717494526004E9 Pyridoxine 801927.572897566 850420.650081647 1153550.38016966 2501637.49442896 1.13907653950713E7 1.66359585940955E7 670970.77660274 6028008.83487126 574795.455971736 Caprylic acid 2.31534714310553E7 1.40856979849659E7 1.68815671694941E7 6881817.04352287 1.68594001257834E7 1.30421221591017E7 1.76206780606904E7 1.10300492549309E7 4854366.61930548 Taurine 3.92606542974188E8 4.32367402371378E8 3.88863914128921E8 4.05500402171955E8 3.10368435901657E8 3.91827131779648E8 4.91343033085537E8 2.81008671654388E8 4.24462616559821E8 N6,N6,N6-Trimethyl-L-lysine 9011054.22273491 8566666.79917344 1.04249004603389E7 9843365.86656124 7255691.15885272 7460809.40714473 1.15154066149421E7 8652283.9630216 1.03856700859134E7 L-Norleucine 9.62219672395695E8 9.66677498950908E8 3.71396964672869E8 1.51097698624462E9 1.2461658437071E9 1.43221035987558E9 7.25429858530804E8 3.56431108925626E8 4.25631198459661E8 Adenosine 4155040.93265106 5167084.01810891 3709320.46763546 3486064.44984105 1558857.57845559 1570704.79840849 1.39718319528454E7 4514754.76968951 1.93740456085539E7 Pipecolic acid 5809269.07122001 6066005.48545506 5381394.63884539 7305630.80056863 6164710.00743935 6800210.66085137 7414496.53201867 7629608.66834684 7544013.76531293 Pyroglutamic acid 3.68051435031951E8 1.41003562350191E8 4.97101193094237E8 2.81725249120684E8 2.42230099824733E8 3.88882540278616E8 1.31560771884485E8 3.62589649189816E8 3.29368375915034E8 Adenosine 3',5'-diphosphate 191796.546733062 273726.824743379 298340.708911853 224618.253418858 212696.233274848 234854.296529529 7009106.34762087 586489.58804422 6155174.48864806 Sphinganine 8212703.83039137 5182098.97821725 6345510.62819233 5578744.29323862 5767099.64884869 5720950.65866793 9902988.07047543 6939743.93122483 7880157.51010669 Dodecanoylcarnitine 186607.813240391 442322.759953207 852604.354548348 655403.936033151 250267.486960947 214826.657811863 1.09809378627749E7 6988402.09039767 1.42805773418738E7 3-Methylhistamine 7732065.08428768 8481187.25176344 8476213.92161378 1.11901658555939E7 7586267.52402809 8101276.46223042 5171008.86087033 4211147.24065279 3897670.68384227 L-Histidine 8138111.13503511 9920158.74651022 8285603.83318579 8397692.56714431 6694484.0612767 7509307.81475162 8505023.49482669 6359686.58667617 6110379.38555339 L-Allothreonine 7781753.23980042 8924662.6421885 9089503.05689896 1.25039144091583E7 8921003.92076425 1.05245121215799E7 9943498.9131417 7201937.74604126 9470552.95629821 Spermidine 726708.829923717 859619.464342918 473856.964242384 349191.219037503 1024577.03098363 493452.432304337 2197487.27964743 4709515.07560655 2648264.9393756 5-Hydroxyindoleacetic acid 213478.587512082 2413860.28960213 306040.372092828 1211157.87432261 7949.51371537853 46543.8431760649 236024.563830786 20799.1795873964 1983000.72979437 Cholic acid 15966.9274106056 137426.109104719 62486.4681637683 2663655.49744838 74729.038262012 630901.807307557 1096993.46649048 138608.751921589 625469.492093296 Xanthosine 3104612.40222642 1.03879306954419E7 3362767.29268967 1.9401645078461E7 3196525.3010331 1.18273501623555E7 2281906.48438868 4707810.30856398 2310774.38465276 Histamine 789396.715974548 3144500.4167048 921123.80441142 2121432.45892291 991040.462115286 1568470.34923216 977334.465071136 775095.673731088 6328602.62430419 Glycerol 1-myristate 9471131.7320493 6013463.26848849 4340471.92931156 6216027.46001198 4823767.31165416 4513890.34754802 8110285.93995134 5650311.59435926 9385558.46513157 Oleic acid 9011731.18188098 7976266.59249117 9011088.50543054 6304808.08475921 6413968.79049034 5226541.39485521 7822437.40925036 6496119.44592136 8164744.9552741 MG(18:1(9Z)/0:0/0:0) 1.53587127738864E7 4.74687125894718E7 2.28566843962937E7 3.46375667436945E7 1.10709838147476E7 7051036.98950245 5.48193669017954E7 1.14734654662013E7 6.87577735776412E7 Guanosine monophosphate 720864.960516953 275244.760742687 623950.923213333 246685.938868675 121659.0726 249239.108882508 2.31077830846902E7 1.35012643414617E7 1.52346394090039E7 Thiourea 569410.772936107 209355.190286887 198924.800496538 186030.716644025 752008.385607547 214884.811645779 1896305.78957726 4.94965035814783E7 315976.898808072 L-Acetylcarnitine 1.42443652384252E7 1.18772067020926E7 2.32177139000209E7 2.18100926640037E7 7201163.29276823 7407790.63128507 3.30003324069421E7 3.49215177713154E7 2.49430860700007E7 N-Acetylproline 2147406.73170394 1803683.7714487 1755944.03957904 1722128.37342976 2407154.05828562 2022503.25446555 1520860.81377823 3141746.71341493 1411759.64212634 Eicosapentaenoic acid 1669392.48087702 1916160.11859776 2494941.97658746 3263941.98036267 3.43334826383401E7 2.76085735018869E7 2299684.07027195 1.56326963099372E7 2123626.43003752 Uracil 3.46944435096725E7 3.92620952104958E7 3.85982957542508E7 5.30464800208407E7 3.80194282233568E7 4.48236051356252E7 2.82187894866833E7 4.36199471469258E7 2.95594183090544E7 D-Glutamine 2704664.06458496 4314535.69678229 2821776.1326188 1829050.37964935 5865970.52141424 2371197.62416104 1814554.27718232 1700126.84828494 6237986.03511845 Phosphate 7.11690385983676E8 6.00146508873552E8 5.47164836075531E8 4.77491051326348E8 5.49375098172227E8 4.85643139756517E8 5.44139808338446E8 3.25233318795194E8 5.66706220090616E8 Indolelactic acid 428128.197666719 789042.240747191 409015.1972 1537922.34366844 154025.545034691 577999.913825713 929923.333277066 512877.938902651 1267224.19065168 Oxypurinol 1.15075793320163E9 1.25468337130592E9 1.48068028810588E9 1.81867771851192E9 1.19525745958431E9 1.40750853914522E9 1.02825553858522E9 1.23002568318778E9 1.15971871417201E9 Trimethylamine N-oxide 2275808.69899885 1686387.27405157 167134.561424918 6270572.69487963 1.4208339184749E7 1294982.30751984 648958.440731116 7409675.96802339 1462976.5186999 Butyric acid 6.97055066650309E7 7.12760939319958E7 9.42887385094032E7 8.81662348325329E7 9.22438409740467E7 5.95011547104651E7 1.04331572104211E8 8.49383084784324E7 1.13310103793404E8 L-Valine 1.31505341841875E8 1.56110572115302E8 1.12025982247529E8 1.8295028761077E8 1.44157831389374E8 1.76311256753922E8 9.6023068222343E7 9.80406785681543E7 1.23349088743394E8 Allopurinol 1.87599503493266E9 2.41526560961627E9 1.89402320772612E9 1.63200637290723E9 1.51159915407963E9 1.56817412665054E9 1.16915840920721E9 1.52252182121329E9 1.91017374040794E9 Nutriacholic acid 387630.743713465 377425.335524676 398319.497571758 2441140.83026225 384356.699495036 655591.443365806 715432.199306028 275695.31647784 774523.383987433 Taurocholic Acid 22695.4287583805 35467.7968150796 28273.6241915413 282923.879376546 29669.2305091895 28202.8629183118 9362110.24396855 23488.8309295887 5997304.77 Palmitic acid 7804031.81506659 6881618.72937601 5216158.80951241 5349361.57819653 4628845.56066644 4213659.37478417 8805809.78938895 5888178.23215623 7385742.46330101 9-HOTrE 3126747.77106263 4420529.72996006 5486209.36331917 9537447.25087338 1.52954914688265E8 1.53516986400524E8 3031924.62798658 3.80880002028573E7 4578152.35752308 5,8,11-Eicosatrienoic acid 6426126.72769357 5448672.38212208 1.15652615460925E7 3582967.70526019 7095411.03725418 4091922.07812845 9076542.54684599 4877696.43260889 6790426.58112289 Eicosadienoic acid 4917593.89622486 283270.687349331 6097023.49949474 448445.207419532 179277.089180644 122569.732276091 1126578.53526396 410817.436289309 625257.127446829 PE(P-16:0/0:0) 1.97187033531307E7 1.99702219533205E7 9598206.81523336 9314422.41915404 1.39226721295674E7 1.02838165378449E7 1.76810083375564E7 1.64276026537968E7 1.09079126946635E7 Trimethyl-5-aminovaleric acid 3.68331534047212E8 3.37852955883911E8 2.83240200067718E8 2.32377054067027E8 1.90830183529086E8 2.30243137597787E8 4.33977376635255E8 2.33383285148914E8 3.77611888170051E8 Alanylleucine 4428789.26241109 6931815.90838619 1254002.0957824 7554150.64709322 3.26727063173961E7 2.41288178481953E7 803554.586063758 8435979.64283324 1491977.00162679 Xanoic acid 2660593.14588298 3477058.13423583 924495.082006471 4405553.42967562 8689400.42138366 4982316.3408878 617747.901484026 2291891.68495831 1249957.0045419 Sphingosine 5809884.42696634 2891070.82029155 2950771.43204769 2491705.82682004 2547412.67252868 2580585.62975689 3616901.31454452 3932143.90651779 3150899.22359399 Stearoylethanolamide 913099.688376998 1656973.10716711 1768122.07547333 1963141.67636865 612840.284022056 597119.202812104 2158361.66730936 1842142.35924663 1862882.99150049 Arachidyl carnitine 1483773.3805277 833267.234013951 2142774.08058621 298953.738608975 183016.727582224 78769.2921689451 6531454.85625889 1325558.90542706 7256507.33896535 LysoPE(P-18:1(9Z)/0:0) 1.687790539423E7 2.06026820901429E7 1.09960390156168E7 7030212.88696616 1.24222307141531E7 9350333.4343526 2.39081883611077E7 2.0292115411011E7 1.12315667566238E7 PE(P-18:0/0:0) 6218930.03870864 8334368.76234466 6284527.67680157 2820749.53028123 4460470.6014185 3029259.53606169 8858575.53030133 1.1155632026961E7 7561514.5853547 PC(16:0/18:1(9Z)) 3.6313010536882E7 2.70809575374442E7 2.64772845865648E7 2.57709571196753E7 2.63324327631516E7 2.33734690402649E7 2.79429445287323E7 2.89300241014329E7 2.76817337110552E7 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z HMDB ID Uric acid 0.998 169.03585 HMDB0000289 L-Threonine 0.664 120.0657 HMDB0000167 Citrulline 0.667 176.10323 HMDB0000904 Inosine 1.93 269.08792 HMDB0000195 L-Glutamic acid 0.666 148.06057 HMDB0000148 5'-Methylthioadenosine 3.54 298.09663 HMDB0001173 L-Phenylalanine 2.731 166.08648 HMDB0000159 Creatine 0.694 132.07676 HMDB0000064 Pyridoxine 3.079 170.08142 HMDB0000239 Caprylic acid 5.471 167.10455 HMDB0000482 Taurine 0.729 126.02213 HMDB0000251 N6,N6,N6-Trimethyl-L-lysine 0.615 189.16002 HMDB0001325 L-Norleucine 1.573 132.10201 HMDB0001645 Adenosine 1.752 268.10403 HMDB0000050 Pipecolic acid 0.719 130.08658 HMDB0000070 Pyroglutamic acid 0.682 130.05004 HMDB0000267 Adenosine 3',5'-diphosphate 0.974 428.03671 HMDB0000061 Sphinganine 8.306 302.30514 HMDB0000269 Dodecanoylcarnitine 7.986 344.27916 HMDB0002250 3-Methylhistamine 0.586 126.1028 HMDB0001861 L-Histidine 0.731 156.07702 HMDB0000177 L-Allothreonine 0.723 120.06579 HMDB0004041 Spermidine 0.532 146.16539 HMDB0001257 5-Hydroxyindoleacetic acid 3.559 192.0659 HMDB0000763 Cholic acid 8.472 426.32123 HMDB0000619 Xanthosine 2.528 285.08291 HMDB0000299 Histamine 0.581 112.08705 HMDB0000870 Glycerol 1-myristate 9.424 303.25289 HMDB0304951 Oleic acid 10.053 283.26315 HMDB0000207 MG(18:1(9Z)/0:0/0:0) 9.844 379.28163 HMDB0011567 Guanosine monophosphate 0.994 364.06519 HMDB0001397 Thiourea 0.716 77.01696 HMDB0034155 L-Acetylcarnitine 0.791 204.12343 HMDB0000201 N-Acetylproline 2.563 158.08145 HMDB0094701 Eicosapentaenoic acid 9.163 303.23176 HMDB0001999 Uracil 0.956 113.03473 HMDB0000300 D-Glutamine 0.996 147.07656 HMDB0003423 Phosphate 0.736 98.98429 HMDB0001429 Indolelactic acid 4.889 206.08142 HMDB0000671 Oxypurinol 1.107 153.04092 HMDB0000786 Trimethylamine N-oxide 0.674 76.07584 HMDB0000925 Butyric acid 1.708 89.11535 HMDB0000039 L-Valine 0.938 118.08643 HMDB0000883 Allopurinol 1.04 137.04593 HMDB0014581 Nutriacholic acid 7.951 391.28384 HMDB0000467 Taurocholic Acid 8.124 533.32557 HMDB0000036 Palmitic acid 9.79 257.2476 HMDB0000220 9-HOTrE 8.909 295.22627 HMDB0247705 5,8,11-Eicosatrienoic acid 9.945 307.26306 HMDB0010378 Eicosadienoic acid 10.292 309.2787 HMDB0005060 PE(P-16:0/0:0) 9.702 438.29789 Trimethyl-5-aminovaleric acid 0.712 160.13338 Alanylleucine 3.094 203.13931 HMDB0028691 Xanoic acid 2.944 219.13411 Sphingosine 8.644 300.28977 HMDB0000252 Stearoylethanolamide 9.987 328.32085 HMDB0013078 Arachidyl carnitine 9.441 456.4049 HMDB0006460 LysoPE(P-18:1(9Z)/0:0) 9.766 464.31373 HMDB0240599 PE(P-18:0/0:0) 9.996 466.32925 PC(16:0/18:1(9Z)) 12.201 760.58397 HMDB0007972 METABOLITES_END #END