#METABOLOMICS WORKBENCH XiaoyangSu_20230818_124921 DATATRACK_ID:4228 STUDY_ID:ST002824 ANALYSIS_ID:AN004606 VERSION 1 CREATED_ON 08-23-2023 #PROJECT PR:PROJECT_TITLE Leukemia inhibitory factor suppresses hepatic de novo lipogenesis and induces PR:PROJECT_TITLE cachexia PR:PROJECT_SUMMARY We performed metabolomic analysis to measure polar and lipid metabolites in the PR:PROJECT_SUMMARY serum from TgLC and TgL mice with Tamoxifen (TAM) injection. We compared the PR:PROJECT_SUMMARY levels of lipid metabolites in the liver from TgLC and TgL mice with TAM PR:PROJECT_SUMMARY injection. The lipid metabolites levels in the liver from Balb/c mice bearing PR:PROJECT_SUMMARY C26 or C26-LIF KO tumors were also measured. Mice under both fed and fasted PR:PROJECT_SUMMARY conditions were included. To investigate whether fenofibrate can restore hepatic PR:PROJECT_SUMMARY lipid homeostasis, TgLC mice were fed with a regular chow or fenofibrate diet. PR:PROJECT_SUMMARY Lipid metabolites in liver tissues were analyzed after TAM injection. A similar PR:PROJECT_SUMMARY effect of fenofibrate on lipid metabolites was observed in C26 tumor-bearing PR:PROJECT_SUMMARY mice. PR:INSTITUTE Rutgers University PR:DEPARTMENT Department of Radiation Oncology PR:LAST_NAME Hu PR:FIRST_NAME Wenwei PR:ADDRESS 195 Little Albany St, New Brunswick, NJ 08901 PR:EMAIL wh221@cinj.rutgers.edu PR:PHONE 7322356169 PR:DOI http://dx.doi.org/10.21228/M8FB1R #STUDY ST:STUDY_TITLE Leukemia inhibitory factor suppresses hepatic de novo lipogenesis and induces ST:STUDY_TITLE cachexia ST:STUDY_SUMMARY We performed metabolomic analysis to measure polar and lipid metabolites in the ST:STUDY_SUMMARY serum from TgLC and TgL mice with Tamoxifen (TAM) injection. Mice under both fed ST:STUDY_SUMMARY and fasted conditions were included. ST:INSTITUTE Rutgers University ST:LAST_NAME Hu ST:FIRST_NAME Wenwei ST:ADDRESS 195 Little Albany St, New Brunswick, NJ 08901 ST:EMAIL wh221@cinj.rutgers.edu ST:PHONE 7322356169 ST:SUBMIT_DATE 2023-08-18 #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]Additional sample data SUBJECT_SAMPLE_FACTORS - TgLIF_S_1F Genotype:TgLC | Condition:Fasted | Metabolites:lipid RAW_FILE_NAME=TgLIF_S_1F.mzXML SUBJECT_SAMPLE_FACTORS - TgLIF_S_1M Genotype:TgLC | Condition:Fasted | Metabolites:lipid RAW_FILE_NAME=TgLIF_S_1M.mzXML SUBJECT_SAMPLE_FACTORS - TgLIF_S_2F Genotype:TgLC | Condition:Fasted | Metabolites:lipid RAW_FILE_NAME=TgLIF_S_2F.mzXML SUBJECT_SAMPLE_FACTORS - TgLIF_S_2M Genotype:TgLC | Condition:Fasted | Metabolites:lipid RAW_FILE_NAME=TgLIF_S_2M.mzXML SUBJECT_SAMPLE_FACTORS - Serum_Tglif-S_1m Genotype:TgLC | Condition:Fasted | Metabolites:polar RAW_FILE_NAME=Serum_Tglif-S_1m.mzXML SUBJECT_SAMPLE_FACTORS - Serum_Tglif-S_2f Genotype:TgLC | Condition:Fasted | Metabolites:polar RAW_FILE_NAME=Serum_Tglif-S_2f.mzXML SUBJECT_SAMPLE_FACTORS - Serum_Tglif-S_2m Genotype:TgLC | Condition:Fasted | Metabolites:polar RAW_FILE_NAME=Serum_Tglif-S_2m.mzXML SUBJECT_SAMPLE_FACTORS - Serum_Tglif-S_3m Genotype:TgLC | Condition:Fasted | Metabolites:polar RAW_FILE_NAME=Serum_Tglif-S_3m.mzXML SUBJECT_SAMPLE_FACTORS - TgLIF_F_1F Genotype:TgLC | Condition:Fed | Metabolites:lipid RAW_FILE_NAME=TgLIF_F_1F.mzXML SUBJECT_SAMPLE_FACTORS - TgLIF_F_1M Genotype:TgLC | Condition:Fed | Metabolites:lipid RAW_FILE_NAME=TgLIF_F_1M.mzXML SUBJECT_SAMPLE_FACTORS - TgLIF_F_2F Genotype:TgLC | Condition:Fed | Metabolites:lipid RAW_FILE_NAME=TgLIF_F_2F.mzXML SUBJECT_SAMPLE_FACTORS - TgLIF_F_2M Genotype:TgLC | Condition:Fed | Metabolites:lipid RAW_FILE_NAME=TgLIF_F_2M.mzXML SUBJECT_SAMPLE_FACTORS - Serum_Tglif-F_1f Genotype:TgLC | Condition:Fed | Metabolites:polar RAW_FILE_NAME=Serum_Tglif-F_1f.mzXML SUBJECT_SAMPLE_FACTORS - Serum_Tglif-F_1m Genotype:TgLC | Condition:Fed | Metabolites:polar RAW_FILE_NAME=Serum_Tglif-F_1m.mzXML SUBJECT_SAMPLE_FACTORS - Serum_Tglif-F_2f Genotype:TgLC | Condition:Fed | Metabolites:polar RAW_FILE_NAME=Serum_Tglif-F_2f.mzXML SUBJECT_SAMPLE_FACTORS - Serum_Tglif-F_2m Genotype:TgLC | Condition:Fed | Metabolites:polar RAW_FILE_NAME=Serum_Tglif-F_2m.mzXML SUBJECT_SAMPLE_FACTORS - WT_S_1F Genotype:TgL | Condition:Fasted | Metabolites:lipid RAW_FILE_NAME=WT_S_1F.mzXML SUBJECT_SAMPLE_FACTORS - WT_S_1M Genotype:TgL | Condition:Fasted | Metabolites:lipid RAW_FILE_NAME=WT_S_1M.mzXML SUBJECT_SAMPLE_FACTORS - WT_S_2F Genotype:TgL | Condition:Fasted | Metabolites:lipid RAW_FILE_NAME=WT_S_2F.mzXML SUBJECT_SAMPLE_FACTORS - WT_S_2M Genotype:TgL | Condition:Fasted | Metabolites:lipid RAW_FILE_NAME=WT_S_2M.mzXML SUBJECT_SAMPLE_FACTORS - Serum_WT-S_1f Genotype:TgL | Condition:Fasted | Metabolites:polar RAW_FILE_NAME=Serum_WT-S_1f.mzXML SUBJECT_SAMPLE_FACTORS - Serum_WT-S_2f Genotype:TgL | Condition:Fasted | Metabolites:polar RAW_FILE_NAME=Serum_WT-S_2f.mzXML SUBJECT_SAMPLE_FACTORS - Serum_WT-S_3f Genotype:TgL | Condition:Fasted | Metabolites:polar RAW_FILE_NAME=Serum_WT-S_3f.mzXML SUBJECT_SAMPLE_FACTORS - Serum_WT-S_3m Genotype:TgL | Condition:Fasted | Metabolites:polar RAW_FILE_NAME=Serum_WT-S_3m.mzXML SUBJECT_SAMPLE_FACTORS - WT_F_1F Genotype:TgL | Condition:Fed | Metabolites:lipid RAW_FILE_NAME=WT_F_1F.mzXML SUBJECT_SAMPLE_FACTORS - WT_F_1M Genotype:TgL | Condition:Fed | Metabolites:lipid RAW_FILE_NAME=WT_F_1M.mzXML SUBJECT_SAMPLE_FACTORS - WT_F_2F Genotype:TgL | Condition:Fed | Metabolites:lipid RAW_FILE_NAME=WT_F_2F.mzXML SUBJECT_SAMPLE_FACTORS - WT_F_2M Genotype:TgL | Condition:Fed | Metabolites:lipid RAW_FILE_NAME=WT_F_2M.mzXML SUBJECT_SAMPLE_FACTORS - Serum_WT-F_1f Genotype:TgL | Condition:Fed | Metabolites:polar RAW_FILE_NAME=Serum_WT-F_1f.mzXML SUBJECT_SAMPLE_FACTORS - Serum_WT-F_1m Genotype:TgL | Condition:Fed | Metabolites:polar RAW_FILE_NAME=Serum_WT-F_1m.mzXML SUBJECT_SAMPLE_FACTORS - Serum_WT-F_2f Genotype:TgL | Condition:Fed | Metabolites:polar RAW_FILE_NAME=Serum_WT-F_2f.mzXML SUBJECT_SAMPLE_FACTORS - Serum_WT-F_2m Genotype:TgL | Condition:Fed | Metabolites:polar RAW_FILE_NAME=Serum_WT-F_2m.mzXML #COLLECTION CO:COLLECTION_SUMMARY Whole blood was collected and centrifuged at 9000 rpm for 10 minutes. The CO:COLLECTION_SUMMARY supernatant is serum. Serum was then stored at -80 °C. CO:SAMPLE_TYPE Blood (serum) #TREATMENT TR:TREATMENT_SUMMARY TgL and TgLC mice were injected with Tamoxifen under the fed and fasted TR:TREATMENT_SUMMARY conditions. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY For lipidomic metabolites extraction, 10 μL serum were mixed with 75 μL SP:SAMPLEPREP_SUMMARY methanol and 250 μL Methyl tert-butyl ether (MTBE). After shaking for 6 minutes SP:SAMPLEPREP_SUMMARY at 4 °C, 62 μL H2O was added and followed by centrifugation for 2 minutes. SP:SAMPLEPREP_SUMMARY Supernatants were dried down for further analysis. Polar metabolites were SP:SAMPLEPREP_SUMMARY extracted from serum using the extraction buffer containing methanol: SP:SAMPLEPREP_SUMMARY acetonitrile: H2O (40:40:20). #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Polar metabolite analysis CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Waters ACQUITY UPLC BEH Amide (150 x 2.1mm,1.7um) CH:COLUMN_TEMPERATURE 25C CH:FLOW_GRADIENT 0 min, 100% B; 3 min, 100% B; 3.2 min, 90% B; 6.2 min, 90% B; 6.5 min, 80% B; CH:FLOW_GRADIENT 10.5 min, 80% B; 10.7 min, 70% B; 13.5 min, 70% B; 13.7 min, 45% B; 16 min, 45% CH:FLOW_GRADIENT B; 16.5 min, 100% B; and 22 min, 100% B CH:FLOW_RATE 0.3mL/min CH:SOLVENT_A 95% water/5% acetonitrile; 20 mM acetic acid; 40 mM ammonium hydroxide, pH 9.4 CH:SOLVENT_B 20% water/80% acetonitrile; 20 mM acetic acid; 40 mM ammonium hydroxide, pH 9.4 CH:CHROMATOGRAPHY_TYPE HILIC #ANALYSIS AN:ANALYSIS_TYPE MS AN:ACQUISITION_PARAMETERS_FILE LCMS_Pos_22min_B_Vanquish #MS MS:INSTRUMENT_NAME Thermo Q Exactive Plus Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:MS_COMMENTS Positive Ionization mode MS:ION_MODE POSITIVE MS:CAPILLARY_TEMPERATURE 300 MS:ION_SOURCE_TEMPERATURE 360 MS:SPRAY_VOLTAGE 3500 MS:AUTOMATIC_GAIN_CONTROL 3000000 #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Ion counts MS_METABOLITE_DATA_START Samples Serum_Tglif-S_1m Serum_Tglif-S_2f Serum_Tglif-S_2m Serum_Tglif-S_3m Serum_Tglif-F_1f Serum_Tglif-F_1m Serum_Tglif-F_2f Serum_Tglif-F_2m Serum_WT-S_1f Serum_WT-S_2f Serum_WT-S_3f Serum_WT-S_3m Serum_WT-F_1f Serum_WT-F_1m Serum_WT-F_2f Serum_WT-F_2m Factors Genotype:TgLC | Condition:Fasted | Metabolites:polar Genotype:TgLC | Condition:Fasted | Metabolites:polar Genotype:TgLC | Condition:Fasted | Metabolites:polar Genotype:TgLC | Condition:Fasted | Metabolites:polar Genotype:TgLC | Condition:Fed | Metabolites:polar Genotype:TgLC | Condition:Fed | Metabolites:polar Genotype:TgLC | Condition:Fed | Metabolites:polar Genotype:TgLC | Condition:Fed | Metabolites:polar Genotype:TgL | Condition:Fasted | Metabolites:polar Genotype:TgL | Condition:Fasted | Metabolites:polar Genotype:TgL | Condition:Fasted | Metabolites:polar Genotype:TgL | Condition:Fasted | Metabolites:polar Genotype:TgL | Condition:Fed | Metabolites:polar Genotype:TgL | Condition:Fed | Metabolites:polar Genotype:TgL | Condition:Fed | Metabolites:polar Genotype:TgL | Condition:Fed | Metabolites:polar 1-Methylhistidine 811695.5000 817798.7000 935149.2000 388814.7000 622583.1000 644486.8000 574923.6000 846845.7000 845614.5000 1150146.0000 928512.7000 888842.3000 265672.6000 412457.1000 532649.6000 631182.9000 1-Methylimidazole acetic acid 668458.1000 2028770.0000 1534667.0000 45195.1200 1632127.0000 1960894.0000 1527578.0000 824512.6000 709096.8000 663539.2000 916710.8000 494639.2000 342163.5000 560433.2000 441772.0000 638621.6000 3-Hydroxyanthranilic acid 32044.9800 55517.8800 45181.2500 33960.7800 53940.4700 31729.3500 49459.2300 32971.3700 21628.5500 44556.0600 31426.4200 50037.0200 4030.5290 3550.7260 3524.1740 13316.1300 4-Guanidinobutanoic acid 501640.2000 125526.1000 74324.8700 144893.0000 391425.1000 360216.0000 592842.0000 184818.2000 101177.6000 373304.7000 191287.1000 246866.0000 737758.3000 720540.3000 1198866.0000 656385.3000 5-Methylcytosine 67171.5000 83305.7700 95577.2000 41926.0400 59653.0600 61263.9700 61104.8100 22461.3800 57559.5600 80955.1600 70072.9000 98821.7600 85766.8800 69461.1100 85055.2700 53975.3900 5- Methylthioadenosine 4498.4000 5584.0210 9521.7330 6316.7430 5308.7320 6432.1860 5385.8060 5332.2660 6502.4590 19674.6300 10896.4400 7368.9090 8438.6140 6070.5900 Acetoacetate 72208.2100 34544.5200 46188.6400 20816.8700 45691.3000 44453.4800 73445.6000 41722.5900 74212.2900 30420.7500 41666.8000 69230.9500 44903.7600 102462.2000 90854.9700 91640.7200 Acetyl-arginine 304684.1000 447974.2000 405603.5000 302415.0000 577694.8000 551543.7000 469759.5000 268861.3000 346787.4000 365978.7000 334053.5000 213622.7000 358130.3000 617518.6000 423125.5000 487665.0000 Acetyllysine 49700.0800 22920.9300 31081.7200 32614.9800 57235.4900 60179.3000 45784.8600 3454.1740 43811.0400 20228.9100 47116.4200 54330.0300 44595.3000 51886.6300 54176.3600 43683.3600 Acetyl-Methionine 25825.2100 15467.4800 29878.4600 3388.5240 3636.1170 25613.2300 10076.5500 7429.5860 32722.1300 8040.3400 36203.0700 5251.5600 Adenosine 931528.2000 895479.2000 1778919.0000 325868.9000 232446.9000 140614.5000 260122.7000 1943613.0000 241315.0000 469831.8000 1432417.0000 1768199.0000 73724.2300 104799.1000 227136.9000 49989.3400 Alanine 1729444.0000 2029065.0000 1728416.0000 959943.2000 1567593.0000 1740843.0000 1374498.0000 1715040.0000 1497411.0000 1432569.0000 1587616.0000 1533592.0000 2520815.0000 2833810.0000 2133899.0000 1981621.0000 AMP 34919.3500 209771.0000 365676.6000 62225.1100 6154.7010 2900.0080 147619.8000 3466.3240 42106.6500 3066.4800 Anserine 30576.1200 22725.2800 42969.6600 21722.6900 18325.4800 20622.9700 21585.5800 43705.5500 32004.5300 26600.7000 38432.6300 96595.8200 31938.9600 52864.2800 21411.1200 58990.1100 Arginine 32500000.0000 31600000.0000 32200000.0000 20200000.0000 34900000.0000 32000000.0000 31200000.0000 31500000.0000 23100000.0000 23200000.0000 20400000.0000 24900000.0000 28100000.0000 30800000.0000 32500000.0000 22800000.0000 Asparagine 354489.5000 493201.7000 254763.3000 191018.6000 266050.7000 272222.2000 292952.8000 290809.9000 363670.9000 295940.1000 331758.0000 273111.5000 649515.3000 899428.5000 465923.9000 441542.3000 Aspartate 29744.9400 22501.8700 39497.1000 23704.4800 37307.0300 21899.7900 30538.0900 33601.9400 11308.6100 24936.2000 27485.8200 55343.8100 48168.4200 33458.8700 22809.9800 18015.0100 Betaine 28200000.0000 38300000.0000 20700000.0000 32300000.0000 43800000.0000 22900000.0000 37100000.0000 22900000.0000 97300000.0000 49900000.0000 84100000.0000 70900000.0000 64400000.0000 71400000.0000 55900000.0000 74200000.0000 Carnitine 84700000.0000 56300000.0000 47100000.0000 28300000.0000 72600000.0000 55000000.0000 85500000.0000 80100000.0000 102000000.0000 45100000.0000 66800000.0000 94400000.0000 80200000.0000 107000000.0000 104000000.0000 105000000.0000 Carnosine 37425.7500 60634.1800 68407.0300 23370.6300 56736.5100 41656.5300 53648.3000 46185.0500 81834.7500 73482.0900 94772.0200 154933.2000 47681.9000 49429.8300 46434.0900 34630.3900 Citrulline 1879733.0000 2394298.0000 1981762.0000 1028811.0000 2497650.0000 2034636.0000 2047405.0000 1707033.0000 2101323.0000 1377302.0000 1951496.0000 1534362.0000 2150547.0000 2298332.0000 1934866.0000 1515710.0000 Creatine 59100000.0000 82000000.0000 78700000.0000 46800000.0000 55600000.0000 63800000.0000 56600000.0000 64900000.0000 52200000.0000 64600000.0000 68700000.0000 68500000.0000 51200000.0000 52000000.0000 37600000.0000 47700000.0000 Creatine Phosphate 132139.2000 231229.8000 240829.1000 99786.0900 129271.6000 161124.1000 117012.4000 202091.5000 171834.8000 193546.8000 295348.5000 458914.7000 144100.6000 208712.2000 88323.9400 139645.9000 Creatinine 4615970.0000 5725682.0000 6246396.0000 6385858.0000 6996346.0000 6284408.0000 7076514.0000 5621948.0000 4695970.0000 5799708.0000 5959046.0000 5235454.0000 5603082.0000 5611414.0000 5994918.0000 5340198.0000 Cystine 212112.0000 90894.7600 137616.7000 33599.6900 105644.0000 85973.8400 138191.3000 157889.0000 219085.1000 159671.7000 142354.6000 163984.3000 89103.5900 152845.6000 191796.3000 109064.2000 Cytidine 148822.7000 142963.7000 145908.4000 101103.2000 105759.1000 111495.6000 80563.3200 108426.6000 85037.6200 104455.2000 125952.7000 134801.4000 48109.3700 48154.0600 30582.6600 40419.9300 Dimethylglycine 676880.3000 1073941.0000 728051.2000 478964.0000 941922.8000 604969.1000 700584.1000 605038.3000 554700.9000 501213.2000 570798.3000 511780.9000 464506.8000 473661.4000 498326.2000 543212.7000 Glucose-6-phosphate 2710.2750 2569.4710 2966.7970 2510.8770 2713.5350 2152.5200 13220.9500 3449.9420 2952.2080 Glutamate 410195.7000 743048.4000 708449.8000 390294.0000 475159.9000 509574.4000 469242.0000 401761.5000 432434.5000 491943.6000 694116.2000 896150.1000 890156.1000 1005720.0000 366620.9000 587232.6000 Glutamine 18500000.0000 32400000.0000 22700000.0000 15700000.0000 23400000.0000 24500000.0000 24100000.0000 18300000.0000 31300000.0000 23100000.0000 28600000.0000 20600000.0000 19800000.0000 32500000.0000 21000000.0000 17900000.0000 Glutathione 48434.6400 149172.0000 31132.9800 20733.7000 53903.6900 39057.5200 67890.3000 34839.4100 37322.7200 46832.0900 67068.7900 46052.0500 140308.2000 68733.9300 48388.0100 57874.7300 Glutathione disulfide 2369.9260 2931.4810 3798.9290 2245.3320 2671.5560 3145.6600 2933.5730 4127.6930 31505.5300 16826.4000 2985.2870 2386.0240 3319.4860 Glycerol-3-phosphate 45891.2200 33080.7300 60358.3300 41605.6800 44158.4400 58731.7700 26864.3800 83088.9700 39588.1500 50024.4600 42638.0500 90707.2700 59848.1000 27854.4600 37407.7800 49530.7100 Glycerophosphocholine 1177633.0000 1153985.0000 967733.2000 613380.5000 1466624.0000 778870.8000 1488610.0000 957654.5000 1081647.0000 1231829.0000 1495116.0000 1346113.0000 802079.3000 1018120.0000 1084279.0000 1235701.0000 Glycine 125074.1000 10596.7100 118100.9000 54636.5800 102526.7000 82510.8200 3326.3360 99735.4900 14049.3000 172024.9000 8846.5690 163614.8000 174476.7000 205406.4000 136927.9000 9061.9140 GMP 3840.7870 34024.1500 49074.1700 4326.8460 25999.5400 2628.5860 15884.1600 Guanidinoacetate 755568.2000 380340.1000 410767.2000 123277.7000 245845.4000 177307.7000 222137.6000 458705.3000 148589.5000 237310.0000 195101.1000 496138.2000 680272.3000 338049.6000 228055.7000 171907.5000 Histidine 1903913.0000 2641248.0000 2677815.0000 911022.0000 1368609.0000 2021039.0000 1693858.0000 1626418.0000 1619496.0000 2081706.0000 1603869.0000 1821633.0000 2282794.0000 2670117.0000 2450529.0000 1832875.0000 Homoarginine 184865.6000 146329.8000 175191.2000 63410.5000 138743.2000 192917.3000 134116.5000 107051.9000 180278.6000 160717.8000 148147.8000 157371.0000 184740.3000 209239.8000 252909.9000 131904.1000 Homocarnosine 20460.7900 20035.7400 2288.5050 2265.7290 3287.6790 2016.0020 2555.6690 Homocitrulline 20185.2200 12291.1200 26974.5200 10274.8000 21811.4300 40402.5500 33129.0700 42693.9900 38862.6100 53574.5300 48862.9800 36708.3200 20171.8800 44245.3400 40553.9200 48115.0000 Hydroxyindoleacetic acid 17629.5300 18053.1100 10329.7600 3102.9300 22664.9500 7325.0680 89033.1200 24306.7300 40223.5300 44521.0600 1822.7730 Hypotaurine 63585.0600 231802.1000 86180.9700 36698.4600 66315.3400 52713.3800 70962.7600 38063.3000 64325.6000 31987.8300 75163.5400 98519.0100 205727.0000 258823.3000 61005.0300 137576.8000 Hypoxanthine 41500.3600 161807.7000 77559.1200 1365534.0000 10018.2600 4578.5420 10307.0100 150214.0000 3667.1760 5742.2980 155321.3000 129378.7000 4854.1210 2390.4490 9051.8070 1863.5380 Imidozoleacetic acid 16909.7200 12113.3000 19060.7800 10534.0500 51607.7700 26885.8700 27413.3800 29752.0600 8645.9780 5032.6260 4057.7740 17091.0600 44088.3000 57915.9800 21692.4400 9384.9440 Inosine 101998.5000 50355.4100 113518.3000 3704.7970 2943.3720 73522.0200 3198.0370 4165.0250 112589.6000 43870.8300 4677.2190 Isoleucine 5300708.0000 3035610.0000 4258740.0000 2852764.0000 2732053.0000 5044938.0000 2905037.0000 3642787.0000 3482864.0000 3793282.0000 2974418.0000 3207743.0000 3213292.0000 4479399.0000 4103242.0000 3538585.0000 Kynurenine 68664.3500 49373.7800 108649.6000 49617.8000 94035.4400 79852.4100 55211.9200 90967.3200 55945.8800 58649.4200 66185.7000 41809.8400 64242.6200 52345.3300 80668.1200 44459.7000 Leucine 8215332.0000 4470615.0000 6610150.0000 4225292.0000 4456092.0000 9409214.0000 4379036.0000 5773758.0000 5433170.0000 5264942.0000 3705375.0000 4572793.0000 5773876.0000 7654984.0000 6674850.0000 6279254.0000 L-Octanoylcarnitine 94682.2900 186111.1000 120385.4000 34794.9100 107660.2000 81583.0000 137651.7000 75433.8700 186803.5000 181625.8000 264473.0000 191441.3000 121622.4000 64535.1900 59835.3100 97575.3000 L-Palmitoylcarnitine 435176.8000 1045884.0000 793889.4000 569068.1000 326243.9000 293895.5000 369593.6000 773775.1000 682135.0000 1138468.0000 867561.2000 671611.8000 467916.8000 222657.0000 265519.1000 297722.0000 Lysine 6951798.0000 4466653.0000 5308115.0000 2321908.0000 5912252.0000 4676109.0000 4977068.0000 5247686.0000 5103060.0000 4607622.0000 4966694.0000 4852248.0000 4419640.0000 4559076.0000 6358736.0000 3717495.0000 Mannose-6-phosphate 2362.9770 3465.4930 3283.1080 Methionine 2051190.0000 1753792.0000 1483818.0000 875694.8000 2558908.0000 2066651.0000 2558440.0000 2022746.0000 2215963.0000 1380844.0000 1847686.0000 1668030.0000 3199757.0000 4190761.0000 5128304.0000 3772000.0000 Methionine sulfoxide 9965.4770 10322.2400 12227.0900 85381.8100 32523.2000 51782.5900 31608.6600 14589.9300 6858.9200 15810.3000 3941.0450 100431.8000 194040.6000 160024.9000 150195.1000 Methylguanidine 83116.5400 68986.2700 87560.1900 120256.5000 492632.7000 371037.8000 639508.8000 226596.4000 56795.5000 61604.4400 85346.1200 122336.3000 147668.6000 363672.8000 332580.8000 395648.3000 Methylnicotinamide 928967.3000 2716368.0000 988420.0000 981199.3000 2116465.0000 1796807.0000 1948914.0000 805203.5000 1659626.0000 1690358.0000 1449959.0000 2635179.0000 945418.4000 424642.0000 1665467.0000 1634367.0000 N-acetyl-glutamate 7041.6620 3056.4900 4043.4860 5170.1800 19540.3700 13969.2400 3609.0150 19979.1000 2216.7640 4027.2430 3641.3430 10704.7700 32567.6100 28042.0700 35240.4900 55915.2000 N-acetyl-glutamine 110511.2000 276527.5000 231666.5000 108989.5000 203667.7000 143324.0000 205104.3000 104794.6000 93256.5100 173885.2000 213535.7000 220725.8000 305638.6000 350361.6000 123568.9000 167107.5000 N-acetyl-L-ornithine 92276.7000 3969.3020 19420.2400 4153.0560 35141.5900 8315.2920 4893.2360 79357.5500 41966.9900 80860.5200 56738.0600 177594.9000 121849.9000 64109.2100 119432.8000 88119.4300 N-Acetyltyrosine 16181.0400 9894.0670 14146.6100 2468.4400 3928.6280 3070.9760 12727.0400 3022.6810 13326.5900 2321.2070 14501.1600 44794.4200 9374.1670 16519.7500 2848.2540 NG-dimethyl-L-arginine 1511426.0000 1616758.0000 1544575.0000 919825.6000 1769344.0000 1363973.0000 1519938.0000 1538680.0000 1705267.0000 1914750.0000 1475167.0000 1535410.0000 986471.7000 1159349.0000 1270442.0000 1042252.0000 O-Acylcarnitine 212680.5000 132993.9000 228585.8000 58355.8800 98466.4100 96442.7900 103913.1000 215703.2000 110362.5000 194937.0000 100725.0000 218384.0000 235603.5000 152402.2000 210778.8000 73308.8100 O-Butanoylcarnitine 1163243.0000 1331156.0000 1035340.0000 368410.4000 3268744.0000 825479.7000 3338094.0000 1223534.0000 2169922.0000 1434885.0000 2333516.0000 2313763.0000 2286264.0000 1430065.0000 1972573.0000 2646193.0000 O-Decanoyl-L-carnitine 53575.7900 67520.9100 98460.3700 53602.5700 32072.3700 49174.9700 55255.5600 12753.4600 149194.0000 203669.5000 150815.5000 146004.8000 85180.7300 22650.3500 19247.1800 39818.1800 O-Propanoylcarnitine 2998987.0000 2700804.0000 1578335.0000 662823.0000 3936879.0000 2519844.0000 4302864.0000 2946151.0000 4231776.0000 1640366.0000 3042308.0000 4546644.0000 5328710.0000 7625710.0000 4672258.0000 6845582.0000 Ornithine 1085146.0000 783067.6000 1086653.0000 448066.2000 1193756.0000 1163343.0000 678068.4000 702266.2000 697882.4000 786579.5000 520145.6000 976190.0000 1907298.0000 1821509.0000 1649122.0000 1352522.0000 Pantothenate 128703.6000 322963.4000 211754.7000 88221.2100 234508.5000 185123.9000 235460.7000 207409.1000 114654.5000 116707.6000 108098.3000 37414.1400 140480.0000 57094.1600 152185.0000 57783.5300 Phenylacetylglycine 105352.1000 13244.1900 106978.0000 3729.5420 53144.2400 11031.1100 8719.7000 125222.9000 19267.4800 73182.4900 10624.0600 44036.7100 3628.8910 26972.0000 Phenylalanine 8384582.0000 10200000.0000 7887660.0000 4484910.0000 7921536.0000 8631533.0000 7316026.0000 8853247.0000 4403034.0000 4055834.0000 3725174.0000 3902186.0000 9997011.0000 11600000.0000 7049236.0000 6955906.0000 Phosphocholine 110673.0000 208454.1000 156381.9000 73999.3600 131888.2000 123343.7000 136068.3000 111320.3000 102934.9000 81314.8100 183206.8000 143047.9000 75326.6300 138361.6000 68419.7600 85563.2100 Proline 5795128.0000 6437052.0000 4442678.0000 3055249.0000 7009806.0000 4909948.0000 5649870.0000 5418898.0000 6772644.0000 4648472.0000 6519110.0000 5687076.0000 10600000.0000 14300000.0000 10600000.0000 9718227.0000 S-adenosyl-L-methionine 3370.6300 2383.5060 8548.5800 2232.7030 7819.6130 3678.7100 7495.6050 6370.0440 2981.7130 9112.6540 10118.3200 2399.7120 7738.5420 Serine 423922.3000 404480.5000 353841.2000 152104.2000 340830.8000 313117.6000 310410.8000 383156.8000 421439.7000 403769.9000 392529.2000 444396.9000 656171.1000 618647.1000 554687.1000 459881.2000 Taurine 5531738.0000 8920309.0000 9114192.0000 6890966.0000 5011552.0000 5672634.0000 4264472.0000 7469512.0000 3195843.0000 3285675.0000 3517452.0000 5542424.0000 3388738.0000 2077680.0000 2508961.0000 2167174.0000 Thiamine 494984.0000 217895.6000 205104.9000 75528.2500 528727.1000 408614.9000 617990.9000 239373.9000 724463.3000 761148.4000 732769.9000 810282.4000 708641.2000 871168.2000 897124.0000 1100285.0000 Threonine 1050546.0000 230244.2000 749233.7000 255478.1000 264613.7000 204327.1000 374970.7000 867454.2000 436117.9000 504493.0000 219433.5000 949563.3000 1445454.0000 430365.6000 1676594.0000 816113.3000 Tryptophan 4840196.0000 4670568.0000 3017158.0000 1732176.0000 4394458.0000 3729052.0000 5218516.0000 4193508.0000 3515817.0000 4658386.0000 3364550.0000 3765565.0000 6393654.0000 6803740.0000 6177264.0000 5636266.0000 Tyrosine 1385986.0000 1504524.0000 1119638.0000 654170.8000 1118209.0000 1142158.0000 1083276.0000 1283695.0000 1491826.0000 1089597.0000 1372532.0000 1401505.0000 2818012.0000 3396363.0000 1789111.0000 2227417.0000 UMP 8618.9450 10263.1500 34139.1900 2038.1040 8137.1000 3679.1830 Uridine 28448.3900 25891.0900 2757.8160 32251.0600 37122.8100 2592.6810 38413.2900 5693.8730 6608.1870 Urocanic acid 1046718.0000 648629.1000 702413.6000 222866.9000 1692922.0000 1004707.0000 371812.8000 625698.7000 227404.5000 488029.0000 973957.9000 2036106.0000 576252.4000 306065.5000 549024.4000 348338.2000 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant 1-Methylhistidine 170.0923 1-Methylimidazole acetic acid 141.0656 3-Hydroxyanthranilic acid 154.0498 4-Guanidinobutanoic acid 146.0921 5-Methylcytosine 126.0661 5- Methylthioadenosine 298.0961 Acetoacetate 103.039 Acetyl-arginine 217.1293 Acetyllysine 189.123 Acetyl-Methionine 192.0689 Adenosine 268.1036 Alanine 90.05482 AMP 348.0699 Anserine 241.129 Arginine 175.1188 Asparagine 133.0606 Aspartate 134.0445 Betaine 118.086 Carnitine 162.1123 Carnosine 227.1136 Citrulline 176.1028 Creatine 132.0766 Creatine Phosphate 212.0428 Creatinine 114.0661 Cystine 241.0312 Cytidine 244.0927 Dimethylglycine 104.0705 Glucose-6-phosphate 261.0369 Glutamate 142.7724 Glutamine 147.0762 Glutathione 308.0905 Glutathione disulfide 613.1578 Glycerol-3-phosphate 173.0208 Glycerophosphocholine 258.1098 Glycine 76.03919 GMP 364.0647 Guanidinoacetate 118.0608 Histidine 156.0766 Homoarginine 189.1343 Homocarnosine 241.1292 Homocitrulline 190.1182 Hydroxyindoleacetic acid 192.065 Hypotaurine 110.0269 Hypoxanthine 137.0456 Imidozoleacetic acid 127.0499 Inosine 269.0878 Isoleucine 132.1018 Kynurenine 209.092 Leucine 132.1018 L-Octanoylcarnitine 288.2166 L-Palmitoylcarnitine 400.3413 Lysine 147.1126 Mannose-6-phosphate 261.0369 Methionine 150.0581 Methionine sulfoxide 166.0536 Methylguanidine 74.07116 Methylnicotinamide 137.0708 N-acetyl-glutamate 190.0708 N-acetyl-glutamine 189.0868 N-acetyl-L-ornithine 175.1076 N-Acetyltyrosine 224.0914 NG-dimethyl-L-arginine 203.15 O-Acylcarnitine 189.0996 O-Butanoylcarnitine 215.5715 O-Decanoyl-L-carnitine 316.248 O-Propanoylcarnitine 218.1385 Ornithine 133.097 Pantothenate 220.1179 Phenylacetylglycine 194.0813 Phenylalanine 166.086 Phosphocholine 184.073 Proline 116.0704 S-adenosyl-L-methionine 399.1434 Serine 106.0497 Taurine 126.0217 Thiamine 265.1113 Threonine 120.0654 Tryptophan 205.0968 Tyrosine 182.0809 UMP 325.0427 Uridine 245.0766 Urocanic acid 139.05 METABOLITES_END #END