#METABOLOMICS WORKBENCH XiaoyangSu_20230818_124921 DATATRACK_ID:4228 STUDY_ID:ST002824 ANALYSIS_ID:AN004605 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_Neg_22min_B_Vanquish #MS MS:INSTRUMENT_NAME Thermo Q Exactive Plus Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:MS_COMMENTS Negative Ionization mode MS:ION_MODE NEGATIVE MS:CAPILLARY_TEMPERATURE 300 MS:ION_SOURCE_TEMPERATURE 360 MS:SPRAY_VOLTAGE 2700 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 17554.0800 14850.1800 14080.5000 10756.7000 15487.9800 13467.2200 11385.0600 14934.1100 14850.2600 22861.7100 24163.7000 8826.2710 2496.7830 4033.6460 12031.7500 12513.3600 2-Hydroxybutyric acid 1319378.0000 1860401.0000 1955888.0000 1731558.0000 723096.5000 1847856.0000 647502.3000 2052235.0000 306359.8000 621894.2000 500740.5000 557418.1000 682853.8000 607038.4000 437731.5000 764520.1000 2-Hydroxyglutarate 166473.9000 264712.5000 124659.1000 999142.7000 129025.9000 118992.5000 150237.6000 165299.0000 191157.8000 202109.1000 237983.7000 213493.7000 319555.7000 268795.4000 239378.1000 276813.6000 2-Ketoisovalerate 2043513.0000 2270036.0000 2255303.0000 1749801.0000 1887056.0000 1812710.0000 1862853.0000 2230161.0000 1785131.0000 1760137.0000 2190328.0000 2117463.0000 1961080.0000 1455791.0000 1488589.0000 1820707.0000 3-Hydroxybutyric acid 1644557.0000 5117520.0000 5407278.0000 4360028.0000 1596160.0000 668529.9000 1826983.0000 964428.1000 6751402.0000 16500000.0000 10900000.0000 8492685.0000 2297272.0000 449147.6000 508492.0000 657271.2000 3-Methyl-2-oxovaleric acid 4764548.0000 4102404.0000 4545828.0000 2975231.0000 2844000.0000 3490689.0000 3801959.0000 4595492.0000 5588552.0000 5490302.0000 5926260.0000 5527408.0000 4321246.0000 3253320.0000 3556751.0000 3856057.0000 3-Ureidopropionic acid 3792.6830 6572.4720 5825.5130 5478.3140 5657.5010 4191.8620 9740.4980 4181.2100 19637.5500 17169.2100 21550.0100 11770.4200 8139.0740 11210.6800 16725.0200 9079.7280 5-Hydroxylysine 1405.0980 1965.9620 1050.7660 1187.4450 1252.2800 1528.4580 1308.1380 1401.6720 934.6958 1491.0100 1326.5060 1346.1690 1625.1190 2799.6980 2526.1880 3067.9740 Acetoacetate 1480343.0000 772790.4000 804527.9000 984575.8000 1508108.0000 841578.5000 1541118.0000 1471574.0000 1311782.0000 1007821.0000 1541821.0000 1354071.0000 1673429.0000 1588680.0000 1564508.0000 1847424.0000 Acetyl-arginine 1716.5530 3848.4380 2917.7850 2213.2900 3712.6570 2174.2800 5492.6280 1598.3680 3570.6710 1846.4540 5502.1350 2796.5290 7649.1210 2770.5440 2408.7860 Acetyl glycine 304755.2000 154166.6000 435375.6000 348457.8000 78449.7300 93864.4100 76067.4200 288874.5000 93877.0200 184904.4000 182807.4000 275109.7000 62168.9800 70577.4800 44347.9200 81598.1600 Acetyl-Methionine 84278.1200 185106.0000 93867.7600 70437.8800 122451.9000 111941.2000 117508.9000 154084.2000 74768.2700 27858.0900 111527.6000 73620.4100 149924.2000 203013.9000 158865.9000 156322.6000 Aconitate 603034.4000 819432.5000 414872.9000 415554.9000 751283.5000 315010.1000 788435.4000 540216.4000 646892.0000 891211.2000 852571.5000 796335.2000 524206.9000 606416.7000 598946.4000 584839.4000 Adenosine 1485.8860 2087.5500 2579.3910 2518.4450 1988.8000 5432.3680 2291.0620 a-ketoglutarate 86713.2800 490286.4000 103276.1000 119560.8000 119934.9000 108028.9000 110904.0000 155204.2000 239879.0000 173356.1000 294102.5000 235868.7000 768772.8000 623602.1000 259334.1000 394925.8000 Alanine 1388406.0000 1682166.0000 1530943.0000 1144369.0000 1329838.0000 1326441.0000 1147528.0000 1487720.0000 1225875.0000 1153502.0000 1318083.0000 1395322.0000 1668257.0000 1929631.0000 1644277.0000 1490143.0000 Aminoadipic acid 50676.7600 16757.9300 22458.2900 10765.8600 48174.5200 39837.5300 11150.8500 16692.0000 5808.2250 11420.7800 15530.1200 19095.7600 12963.3800 10345.9300 110439.1000 20580.9100 AMP 16310.0300 83051.6600 152596.6000 33315.3700 1917.5030 921.5245 56181.8800 2706.3680 1339.6840 15837.3400 Arginine 518596.5000 481890.7000 495211.0000 444874.3000 568871.4000 533601.0000 575504.2000 619229.4000 429703.0000 311017.2000 391543.8000 345028.3000 475368.4000 519871.1000 481608.8000 341813.6000 Ascorbic acid 35946.4800 19317.5200 3004.2150 10367.1000 3461.9140 26864.7800 4756.3300 5158.4470 5292.8310 17875.3300 4745.8750 4313.6020 3461.5820 3873.7120 22080.6200 Asparagine 151499.4000 202951.8000 122936.0000 114188.0000 127997.7000 136423.9000 127600.3000 152267.3000 150394.7000 151900.9000 151452.3000 121337.5000 304857.7000 383501.1000 235744.7000 200247.0000 Aspartate 35731.3300 33810.6300 48538.0500 29843.0400 34470.7400 40058.0700 29611.6300 25694.7500 24690.5900 23760.6000 29467.4600 51901.8900 38353.0600 48580.8500 27424.9500 27653.6700 Carbamoyl phosphate 12128.2600 6619.1350 8050.5940 15992.4500 18143.4200 14947.3200 20704.9700 16710.7800 11901.4100 17370.6600 10509.9800 13236.6500 12756.8300 14863.5700 16387.6000 8761.7040 Carnosine 11422.8300 14949.8200 9318.5670 10308.3800 9986.3510 8335.0550 11467.1100 14031.9700 25383.1600 13226.1600 24394.4900 32502.8800 7350.4090 10272.7900 10619.2600 10622.7000 Citrate 127346.4000 269364.3000 30526.0900 74759.3800 237183.1000 74859.8000 194869.4000 134234.5000 285997.1000 307864.4000 142768.5000 366877.8000 278062.0000 270947.0000 131529.7000 234569.3000 Citrulline 410034.0000 498705.1000 453215.2000 283979.4000 570083.4000 436381.1000 456603.2000 396119.5000 486255.6000 312415.9000 455403.2000 365813.8000 428256.5000 515965.2000 488203.6000 356819.5000 Creatine 310293.9000 389275.6000 411322.5000 319382.1000 265657.6000 259346.4000 248989.3000 317430.6000 234726.0000 292851.5000 301535.9000 326971.8000 204379.9000 205158.8000 173119.7000 188863.4000 Creatine Phosphate 26455.7700 38375.9200 48554.7600 24866.9300 24071.7000 33983.2800 20201.6800 39295.9000 28425.8800 42173.0300 48007.5800 91667.8400 28222.6200 40929.5700 20231.7900 29170.4800 Creatinine 98583.9600 100027.2000 132520.4000 106047.0000 128935.6000 122456.2000 138811.9000 108588.3000 89680.1200 116122.9000 109683.0000 109148.4000 123511.5000 121321.9000 118748.9000 119548.0000 Cystine 79649.2300 41327.6400 58766.7500 31655.8800 61312.9800 50164.7400 71379.7100 61929.8100 109287.2000 65383.1100 72344.9100 80665.2700 45923.1600 71256.8800 89973.0900 66380.6700 Cytidine 35741.4300 45638.0000 45945.3800 44510.5600 28966.3700 39033.4400 32210.8400 43652.6200 11042.5100 41827.8200 25305.2300 42874.5300 8983.9460 7027.0010 7018.1770 3955.9530 Dihydroxyacetone phosphate 893.1948 1073.8150 1057.7750 2714.2400 981.3118 1424.7690 1035.5500 2905.5360 Dimethylglycine 26992.7800 45263.8900 36699.8600 30437.2700 41568.4300 14995.6300 24433.1500 33822.7000 39149.0600 42006.2500 49845.2600 35496.5600 48790.5600 63819.3000 85517.5100 64965.9700 Fructose-6-phosphate 3553.1220 2772.8050 2781.8360 2253.7240 1445.8840 2784.4470 2657.3670 1280.7570 1110.7430 2604.9620 5215.2230 14864.5200 5190.9200 3126.1690 1091.8170 1631.3750 Galacturonic acid 90114.0700 115695.1000 111884.3000 103517.7000 102065.1000 101632.4000 92546.3400 120304.8000 131010.6000 86095.1000 123052.9000 183227.3000 79280.4700 129912.3000 78375.4600 146840.6000 Glucose 14800000.0000 8061970.0000 7938008.0000 9386691.0000 14700000.0000 9395076.0000 15600000.0000 15900000.0000 13700000.0000 9998877.0000 15900000.0000 13500000.0000 18000000.0000 16100000.0000 15500000.0000 18100000.0000 Glucose-6-phosphate 7374.6350 12233.8200 16066.7700 10938.7900 5535.0120 8720.6520 9358.3210 9882.8070 11796.9000 14082.0700 18964.4700 48177.4400 24352.7600 20874.5000 5901.3140 17061.6900 Glutamate 167469.8000 290711.1000 283518.2000 196409.9000 207469.0000 200851.9000 183540.6000 177937.3000 162671.2000 196357.0000 274180.6000 372916.1000 380131.9000 376542.8000 149965.6000 203493.3000 Glutamine 4344798.0000 6138446.0000 5529380.0000 4589636.0000 5081318.0000 5306858.0000 5060056.0000 4835820.0000 6794660.0000 5289084.0000 6256122.0000 4591954.0000 5100130.0000 6663446.0000 4850370.0000 3690859.0000 Glutathione 7608.2520 12704.8500 4544.0360 1793.0530 16751.2300 10567.1700 13670.2600 8719.6290 22914.9100 13180.7800 15840.7300 13845.6400 26061.0400 22194.7700 21813.4100 30362.4700 Glutathione disulfide 1584.8120 8958.9190 6849.0790 2491.8640 5703.1770 9813.3560 7377.1270 2993.7630 5074.2480 3254.9240 11620.7400 18300.2800 7286.2750 8521.8300 1352.5770 8804.7280 Glycerate 34462.7500 36013.5300 26346.3700 26584.2400 38307.5900 27187.8200 38524.0900 32217.5600 32323.3300 29613.2100 41468.1200 36664.5300 35134.2100 42843.0400 40452.9000 35079.4300 Glycerol-3-phosphate 57094.2700 69508.6000 78494.2200 80546.0200 61413.7200 81097.9100 58645.3900 97010.0900 68766.2500 59285.9700 72901.1600 91740.8100 65693.8200 62175.4800 48622.7800 67952.7500 Glycerophosphocholine (+HAc) 94134.3500 72649.3400 77381.9200 51375.7800 107850.8000 55633.3600 89065.1300 66714.1000 72768.3700 96173.9600 110699.6000 118104.9000 70535.2900 66718.0200 86589.3500 84099.4900 Glycine 193487.9000 174740.4000 156079.2000 143775.6000 152147.4000 139390.7000 126127.6000 147319.9000 191710.2000 255974.3000 201000.6000 201346.5000 255206.4000 322891.8000 181402.5000 220881.1000 GMP 4006.4610 27926.2600 32714.8500 12667.4300 1156.7800 1248.1720 17975.3900 2955.4140 12358.8300 956.7007 873.9232 Hippuric acid 143557.0000 58998.6700 31168.4700 67331.9500 731357.4000 295978.3000 464892.4000 246250.6000 296697.3000 72852.7600 116088.9000 136483.4000 270868.5000 178483.5000 331742.6000 211285.1000 Histidine 59056.3300 65324.1100 64583.8300 43953.3900 51846.1400 62744.5100 54348.0700 54017.1100 51738.9000 42210.3600 47348.8000 48869.6100 63724.2800 65849.3400 52042.9100 42362.7900 Homocitrulline 4743.3810 1409.7390 5344.7990 3656.5850 1469.4360 2581.0440 4992.8770 4294.0510 4036.9540 6185.3890 5574.9530 5848.8440 1523.4090 8843.1230 3763.1280 7535.3570 Hydroxyindoleacetic acid 8660.7070 4547.8770 2964.1860 3547.2110 26252.2200 16196.4500 10015.2100 8865.5130 45448.5700 33644.9500 18650.3200 10170.5100 14935.8300 11182.7500 17073.6900 9109.3560 Hydroxyphenyllactic acid 67053.6700 195532.5000 125816.6000 100925.5000 115364.6000 133821.6000 108177.4000 135386.7000 74304.8700 67182.6800 117306.6000 81839.7000 135427.8000 146963.3000 76333.8000 118117.0000 Hydroxyphenyl pyruvate 74879.1200 129165.9000 61855.9400 67859.5000 102709.0000 76010.5500 94035.4800 85550.8000 77917.4900 92164.1500 121332.4000 67437.4700 293033.2000 290560.0000 236090.6000 262684.0000 Hydroxyproline 134305.7000 72172.1000 116419.7000 94588.9600 95958.2700 94369.3400 108511.5000 118855.4000 149941.8000 127636.4000 194621.1000 245029.9000 128588.3000 198750.9000 163548.2000 223748.6000 Hypotaurine 11800.8700 41699.2200 7200.1030 6808.3830 3736.6830 2968.4820 7075.5140 5333.7050 5833.8840 8756.0910 6552.2440 17562.4700 36705.4200 46202.1400 14322.8900 27638.1600 Hypoxanthine 8590.5900 108384.7000 5057.2520 7887.2950 3143.4760 IMP 1411.7590 974.2134 1943.7850 1251.8410 4435.3840 Indoleacrylic acid 3270.7780 5594.3860 1659.2320 3665.9590 11404.3100 2744.1620 6752.4560 2206.6900 11329.0900 16583.1300 16945.2400 19952.7900 15534.5000 27506.1700 4970.0560 Indolelactic acid 172386.4000 346322.7000 311850.6000 234445.6000 303465.1000 307347.5000 227312.5000 251428.2000 117088.0000 114912.3000 115507.8000 134909.7000 207343.0000 158688.0000 147811.3000 155526.8000 Inosine 2587.8010 79845.1500 53867.4900 136844.7000 2916.7980 2863.7920 6514.3280 77898.7000 2076.9470 7344.7010 110663.1000 54737.4300 1954.6640 3025.6530 Inositol 642226.9000 852048.8000 1163583.0000 736862.4000 797800.7000 749824.2000 755716.2000 665206.8000 274193.8000 294415.8000 331822.7000 378104.1000 265791.5000 279800.8000 281316.4000 261842.5000 Isocitrate 25134.3800 52195.1800 25843.3500 25415.1500 34778.9400 21957.7600 31606.3900 28009.3500 33394.7300 38133.7700 48869.3600 42501.9100 39737.7200 27958.0100 30620.5500 29157.8700 Isoleucine 2863711.0000 1514305.0000 2231196.0000 1968205.0000 1368634.0000 2653036.0000 1474644.0000 1929809.0000 1545528.0000 2165871.0000 1533074.0000 1725566.0000 1792851.0000 2234355.0000 2228177.0000 1829816.0000 Kynurenine 16533.8500 8239.5260 19563.2300 15320.0900 16851.9300 17733.4100 8000.8890 22804.9000 3242.1550 13173.1500 7734.7250 2701.5080 10922.0200 4257.5970 16451.1400 8737.1010 Lactate 121000000.0000 114000000.0000 133000000.0000 111000000.0000 141000000.0000 155000000.0000 119000000.0000 171000000.0000 117000000.0000 110000000.0000 160000000.0000 165000000.0000 208000000.0000 168000000.0000 111000000.0000 160000000.0000 Leucine 4709148.0000 2383469.0000 3828513.0000 3117060.0000 2310444.0000 5204794.0000 2316280.0000 3379565.0000 2677943.0000 3014346.0000 1981493.0000 2701237.0000 3299357.0000 4389934.0000 3965645.0000 3546613.0000 L-Palmitoylcarnitine 3217.7600 27817.5300 54419.3600 6090.0470 25671.6800 2312.2970 6745.7330 Lysine 876258.5000 814120.4000 754040.8000 605503.7000 919822.8000 877200.5000 945355.6000 895346.2000 993163.2000 681828.1000 893636.4000 668561.2000 760790.8000 868527.6000 989481.4000 651669.4000 Malate 364790.2000 1374755.0000 444158.6000 428062.2000 403431.2000 509728.2000 412641.0000 496390.8000 764421.2000 588977.8000 964671.6000 1076446.0000 2037594.0000 1305761.0000 749341.7000 899105.5000 Mannose-6-phosphate 1679.7190 1891.4820 4711.4480 2965.8560 1490.8470 4499.7370 1085.4800 1611.8590 1544.7710 3328.7870 7376.9360 12949.1400 5711.9590 2666.4420 1012.2180 1814.1270 Methionine 610121.2000 555076.2000 484992.0000 422490.5000 838075.2000 669415.8000 784138.2000 630263.7000 647706.9000 450924.6000 569958.2000 513793.1000 991039.8000 1263160.0000 1618037.0000 1222261.0000 Methionine sulfoxide 2070.9490 1665.3560 2181.8520 19130.8300 13596.5700 13656.2600 5259.0750 2255.8520 2312.5300 2797.8220 2802.9160 44456.3800 65029.2900 52898.8100 43875.0900 Methylphenyllactate 143203.3000 126023.5000 26456.6700 98983.7700 415532.9000 136917.4000 252565.7000 91728.3200 522175.3000 12688.9300 214304.3000 154195.8000 1861799.0000 1582940.0000 646593.2000 482201.0000 N-Acetylaspartate 65735.2400 298635.8000 595479.2000 55982.2800 75492.1600 57816.8800 61378.7200 59229.9900 56521.7500 55777.8500 131110.7000 93349.8400 159421.6000 70269.0100 93210.5000 46075.6400 N-acetyl-glutamate 30115.9100 29288.2900 16864.7100 16183.5300 46809.3900 40176.8200 35617.5800 49763.9800 22196.1900 24942.7600 25945.4400 38082.1000 84277.8100 120252.0000 96189.0500 193386.7000 N-acetyl-glutamine 10042.5200 8437.2140 10037.3100 4996.3600 2349.8150 3507.7050 4312.3260 12698.3100 7138.1530 4085.1710 5672.2470 14291.6900 3198.5490 7130.5360 3862.4290 10217.0100 N-Acetyl-L-alanine 62202.5000 87787.2700 88089.7300 72574.6600 73656.3300 86862.0500 64048.1400 77694.0700 49599.9600 46512.5200 54924.7900 62318.5200 69448.2700 61123.5300 58357.2600 61027.0600 N-acetyl-L-ornithine 8678.5950 13911.0900 2466.1800 24753.0300 5213.4100 27967.9300 14413.0300 20872.2100 34663.9200 21364.7600 25852.2100 16701.7400 38687.4300 NG-dimethyl-L-arginine 1555.2680 4269.9000 4398.0830 1664.2950 4518.2430 5159.5180 4189.2780 3377.7000 3904.3380 3143.2710 5316.7830 4646.3290 2598.4030 1200.5660 2668.0970 1327.1970 o-acetyl-L-serine 106805.0000 107092.2000 140763.1000 90563.8800 80021.1800 106563.6000 76409.0400 99913.5900 93377.6500 82879.3400 100165.4000 103756.5000 68767.2900 100066.8000 93954.9600 106071.6000 O-Propanoylcarnitine 219790.2000 67996.6800 322024.3000 1427177.0000 150690.9000 3303.7880 30167.4200 236160.5000 110130.1000 2965.1110 3108.2700 1913.3410 52364.7300 3633.2440 5561.5760 126724.6000 Ornithine 91954.7100 86809.9100 88645.9400 67629.1200 114244.3000 119935.8000 102972.1000 106292.1000 82467.4000 57303.4400 67284.2900 63837.3000 177762.1000 199602.1000 160105.1000 128474.5000 Orotate 83199.7400 60842.6300 98060.8400 121525.8000 122406.5000 128927.5000 91716.2500 104607.2000 49082.8500 11264.5500 53293.3300 38581.9300 68376.7700 111360.4000 60806.5300 111065.5000 Pantothenate 104440.2000 298417.6000 187840.9000 97482.4600 191595.6000 170952.9000 195295.3000 153370.7000 85117.4200 81582.6200 102900.2000 31616.8800 114247.9000 54299.9900 109330.4000 45601.6100 Phenylacetylglycine 381199.4000 314257.2000 345972.1000 313542.2000 385932.4000 142316.3000 307320.0000 462478.7000 327339.1000 240976.4000 296357.7000 143987.8000 29879.6800 68190.8000 67036.8000 104917.1000 Phenylalanine 3168365.0000 4022425.0000 3505669.0000 2778516.0000 3251593.0000 3492495.0000 3042331.0000 3677473.0000 1630404.0000 1577048.0000 1513689.0000 1618526.0000 4225400.0000 4802251.0000 2883558.0000 2914121.0000 Phenyllactic acid 239603.1000 399574.8000 389783.4000 261256.2000 518871.7000 401869.2000 267923.7000 365961.7000 227656.9000 50186.9800 108796.0000 109886.9000 220041.9000 243494.5000 165800.0000 208020.0000 Phenyl-pyruvate 53090.9800 48974.1200 24231.1600 16780.5400 60174.9200 30439.7400 48400.9400 56557.9400 37856.8600 30055.5200 33386.2800 34307.9200 125950.9000 130545.3000 76406.4700 100370.9000 Phosphocholine (+HAc) 7277.0330 14130.5900 13680.1100 4622.7590 11607.3200 9176.3670 8167.6820 11265.3900 7192.8440 7360.4570 15837.1000 13716.9800 6593.4730 11279.5100 2686.7460 3839.3860 Phosphoenolpyruvate 839.2981 871.2117 1188.0970 Pipecolic acid 18984.9900 5105.7060 21548.9300 11805.4300 13997.8100 18392.2200 14196.1400 22259.2100 15892.7900 17995.3400 19334.1800 32221.7200 5821.9570 15955.1400 10706.6500 11424.2600 Proline 593565.3000 679408.4000 508434.0000 458945.8000 623961.5000 516855.5000 553014.9000 565405.1000 760918.3000 509396.1000 642367.8000 621032.0000 1098733.0000 1530001.0000 1156554.0000 1070466.0000 Pyroglutamate 489297.4000 573286.8000 574367.3000 679702.9000 671225.7000 848503.1000 473276.9000 635709.6000 565421.7000 420145.0000 764802.8000 878560.2000 668298.8000 620592.4000 498147.8000 477208.6000 Pyruvate 2590392.0000 2137115.0000 2357444.0000 1488222.0000 2458073.0000 1815158.0000 2412959.0000 2981272.0000 2081066.0000 2340302.0000 3044068.0000 2882203.0000 3539394.0000 3251542.0000 2332346.0000 2637616.0000 Ribose phosphate 36385.8500 72091.3800 56149.8600 85287.9900 20510.5900 51917.3000 14183.8100 62067.6400 1346.8220 16685.2400 63269.6400 92762.6300 1705.9610 3987.8140 5204.2620 5183.2430 Serine 334288.9000 366492.4000 286178.9000 207817.2000 263067.2000 258388.0000 277175.9000 293952.4000 393194.0000 325246.7000 362293.1000 339827.2000 524971.9000 617958.4000 476803.8000 404479.3000 Succinate 4460122.0000 4672574.0000 965393.2000 8089202.0000 775202.8000 1118398.0000 970014.8000 880216.7000 1027887.0000 1292957.0000 1430688.0000 1374646.0000 1948981.0000 1611700.0000 1096298.0000 1364515.0000 Taurine 5458884.0000 10600000.0000 10100000.0000 7107702.0000 5884784.0000 6621106.0000 4913892.0000 7959486.0000 3535437.0000 3909428.0000 4059998.0000 6364168.0000 3388915.0000 2543351.0000 2866707.0000 2607891.0000 Thiamine 3841.9190 2769.4880 2663.9320 15134.6600 4686.6560 10112.0700 8150.1190 9909.7170 13682.1200 22186.7600 20228.8900 9383.9990 21390.4200 15456.9800 Threonic acid 143179.7000 87015.7300 142735.5000 184798.3000 144004.1000 116149.9000 144034.5000 102424.2000 101821.0000 180610.5000 161656.6000 204031.9000 106204.1000 128946.9000 97891.5400 88206.9300 Threonine 583509.4000 518416.5000 433882.9000 454248.2000 646804.8000 456392.6000 532535.2000 554858.6000 561587.8000 438720.2000 542878.1000 522678.7000 874081.5000 1045500.0000 1075382.0000 1157920.0000 Thymidine 761080.5000 936409.9000 1133540.0000 731534.9000 712551.9000 562296.9000 491829.8000 284681.0000 545760.6000 439862.2000 535358.3000 550761.1000 341370.0000 426570.6000 387012.8000 317633.8000 Tryptophan 2990114.0000 2576904.0000 1871640.0000 1512953.0000 2651176.0000 2332899.0000 3121245.0000 2760083.0000 1940034.0000 3034933.0000 2055806.0000 2473054.0000 4217532.0000 3947825.0000 3821526.0000 3399507.0000 Tyrosine 846366.2000 848296.9000 666456.0000 531052.3000 657362.1000 638303.4000 708867.6000 791658.6000 827568.0000 647319.1000 849609.3000 836916.6000 1833157.0000 2032076.0000 1058878.0000 1239066.0000 UDP-D-Glucose 927.5777 960.2856 UDP-N-acetyl-glucosamine 1167.4960 1355.2780 1035.4380 UMP 2614.0530 18146.9200 19176.7700 6001.3730 1144.9260 973.8538 9835.6630 1086.2070 1295.4020 6450.4180 Uracil 109602.4000 252095.4000 196716.6000 154615.4000 115440.4000 175176.6000 114455.7000 138032.0000 93584.2900 123265.8000 117619.9000 107552.3000 91926.8200 159956.8000 68758.1300 55374.9400 Uric acid 577019.7000 1352656.0000 787335.6000 780539.3000 745427.8000 1076293.0000 622160.1000 1118622.0000 337185.5000 693990.2000 1045071.0000 827856.8000 741098.8000 644710.8000 319117.1000 420243.4000 Uridine 160004.7000 192930.0000 150612.2000 168422.7000 124324.1000 121126.7000 153332.8000 151034.2000 98645.0400 131708.4000 230673.7000 179465.9000 77294.8200 68850.0900 57329.2100 57788.5700 Urocanic acid 77177.2400 60851.8800 64045.7800 47866.8100 78879.7100 109618.5000 57900.8600 67451.2300 39384.1100 39009.7700 108489.8000 162137.3000 55672.9100 43575.5700 41216.4200 48338.2900 Valine 2696103.0000 1857081.0000 2333523.0000 1943101.0000 1915488.0000 3211437.0000 1597568.0000 2457809.0000 1365166.0000 1769670.0000 1289695.0000 1568944.0000 2110285.0000 2938076.0000 2315603.0000 2448467.0000 Xanthine 11188.3300 86862.0300 33607.4100 566987.5000 4862.3320 3383.7740 5231.3460 72577.0300 121413.1000 64371.1000 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 168.0779 2-Hydroxybutyric acid 103.0401 2-Hydroxyglutarate 147.0298 2-Ketoisovalerate 115.04 3-Hydroxybutyric acid 103.0401 3-Methyl-2-oxovaleric acid 129.0557 3-Ureidopropionic acid 131.0461 5-Hydroxylysine 161.093 Acetoacetate 101.0244 Acetyl-arginine 215.1149 Acetyl glycine 116.0353 Acetyl-Methionine 190.0545 Aconitate 173.009 Adenosine 266.0897 a-ketoglutarate 145.0139 Alanine 88.04034 Aminoadipic acid 160.0616 AMP 346.0556 Arginine 173.1043 Ascorbic acid 175.0249 Asparagine 131.0462 Aspartate 132.0303 Carbamoyl phosphate 139.9758 Carnosine 225.0992 Citrate 191.0197 Citrulline 174.0884 Creatine 130.0622 Creatine Phosphate 210.0288 Creatinine 112.0516 Cystine 239.0166 Cytidine 242.0782 Dihydroxyacetone phosphate 168.9907 Dimethylglycine 102.056 Fructose-6-phosphate 259.0222 Galacturonic acid 193.0353 Glucose 179.0561 Glucose-6-phosphate 259.0222 Glutamate 146.0459 Glutamine 145.0618 Glutathione 306.0767 Glutathione disulfide 611.1445 Glycerate 105.0193 Glycerol-3-phosphate 171.0063 Glycerophosphocholine (+HAc) 316.1166 Glycine 74.02477 GMP 362.0507 Hippuric acid 178.0508 Histidine 154.0623 Homocitrulline 188.1043 Hydroxyindoleacetic acid 190.0507 Hydroxyphenyllactic acid 181.0508 Hydroxyphenyl pyruvate 179.0349 Hydroxyproline 130.051 Hypotaurine 108.0125 Hypoxanthine 135.0312 IMP 347.04 Indoleacrylic acid 186.0561 Indolelactic acid 204.0666 Inosine 267.0735 Inositol 179.056 Isocitrate 191.0198 Isoleucine 130.0872 Kynurenine 207.0776 Lactate 89.02439 Leucine 130.0873 L-Palmitoylcarnitine 398.3277 Lysine 145.0982 Malate 133.0144 Mannose-6-phosphate 259.0222 Methionine 148.0436 Methionine sulfoxide 164.0386 Methylphenyllactate 149.0605 N-Acetylaspartate 174.0407 N-acetyl-glutamate 188.0564 N-acetyl-glutamine 187.0724 N-Acetyl-L-alanine 130.051 N-acetyl-L-ornithine 173.093 NG-dimethyl-L-arginine 201.1357 o-acetyl-L-serine 146.0459 O-Propanoylcarnitine 216.124 Ornithine 131.0826 Orotate 155.0098 Pantothenate 218.1033 Phenylacetylglycine 192.0668 Phenylalanine 164.0716 Phenyllactic acid 165.0556 Phenyl-pyruvate 163.0401 Phosphocholine (+HAc) 242.08 Phosphoenolpyruvate 166.975 Pipecolic acid 128.0715 Proline 114.056 Pyroglutamate 128.0354 Pyruvate 87.0087 Ribose phosphate 229.0117 Serine 104.0354 Succinate 117.0193 Taurine 124.0073 Thiamine 263.0975 Threonic acid 135.0298 Threonine 118.051 Thymidine 241.0829 Tryptophan 203.0827 Tyrosine 180.0665 UDP-D-Glucose 565.0471 UDP-N-acetyl-glucosamine 606.0737 UMP 323.0287 Uracil 111.02 Uric acid 167.021 Uridine 243.0622 Urocanic acid 137.0356 Valine 116.0717 Xanthine 151.0262 METABOLITES_END #END