#METABOLOMICS WORKBENCH joesphchou910206_20220119_042129 DATATRACK_ID:3043 STUDY_ID:ST002061 ANALYSIS_ID:AN003360 VERSION 1 CREATED_ON 01-20-2022 #PROJECT PR:PROJECT_TITLE Glutamine Flux analysis in Macrophages PR:PROJECT_TYPE MS quantitive analysis PR:PROJECT_SUMMARY To determine the effect of Sirt3 K223R on glutaminolysis, we traced glutamine PR:PROJECT_SUMMARY metabolic influx in macrophages. The data demonstrated that Sirt3 K223R did not PR:PROJECT_SUMMARY alter glutamine uptake and glutamate production in BMDMs after IL-4 treatment . PR:PROJECT_SUMMARY However, 5C(M+5) labeled-αKG showed a higher ratio in IL-4-treated Sirt3 KR PR:PROJECT_SUMMARY macrophages than that in IL-4-treated Sirt3 WT macrophages, suggesting that PR:PROJECT_SUMMARY SENP1-Sirt3 axis mainly involves the conversion of glutamate to αKG of PR:PROJECT_SUMMARY glutaminolysis in macrophage M2 polarization. PR:INSTITUTE Shanghai Jiao Tong University affiliated Renji Hospital PR:DEPARTMENT Department of Urology PR:LABORATORY Cheng Jinke's Lab PR:LAST_NAME Zhou PR:FIRST_NAME Wei PR:ADDRESS N0.280 South Chongqing Road PR:EMAIL joesphchou@alumni.sjtu.edu.cn PR:PHONE +8615216716293 PR:FUNDING_SOURCE National Natural Science Foundation of China PR:PROJECT_COMMENTS In summary, we reveal that SENP1-Sirt3 signaling plays a crucial role in PR:PROJECT_COMMENTS promoting αKG production and M2 polarization. PR:PUBLICATIONS Cell Reports PR:DOI http://dx.doi.org/10.21228/M81H6N PR:CONTRIBUTORS Wei Zhou #STUDY ST:STUDY_TITLE Glutamine flux in macrophages treated with stable-isotope labeled analog 4 mM ST:STUDY_TITLE (U-13C5) glutamine ST:STUDY_TYPE Glutamine flux ST:STUDY_SUMMARY 107 BMDMs per group (Sirt3 WT and Sirt3 K223R)were seeded in 10cm plates and ST:STUDY_SUMMARY incubated in RPMI-1640 cell culture medium with 10% FBS. Prior to isotopic ST:STUDY_SUMMARY labeling, the medium was replaced with RPMI-1640 without glutamine for 4 hrs. ST:STUDY_SUMMARY Then stable-isotope labeled analog 4 mM (U-13C5) glutamine (Cambridge Isotope) ST:STUDY_SUMMARY was added together with IL-4 (20ng/ml) for 4 hrs. ST:INSTITUTE Shanghai Jiao Tong University affiliated Renji Hospital ST:DEPARTMENT Department of Urology ST:LABORATORY Cheng Jinke's Lab ST:LAST_NAME Zhou ST:FIRST_NAME Wei ST:ADDRESS N0.280 South Chongqing Road ST:EMAIL joesphchou@alumni.sjtu.edu.cn ST:PHONE +8615216716293 ST:SUBMIT_DATE 2022-01-19 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Mus musculus #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - KR1M0 Genotype:KR time=4hrs; treatment=(U-13C5) glutamine(4mM); RAW_FILE_NAME=KR1M0.mzXML SUBJECT_SAMPLE_FACTORS - KR1M2 Genotype:KR time=4hrs; treatment=(U-13C5) glutamine(4mM); RAW_FILE_NAME=KR1M2.mzXML SUBJECT_SAMPLE_FACTORS - KR2M0 Genotype:KR time=4hrs; treatment=(U-13C5) glutamine(4mM); RAW_FILE_NAME=KR2M0.mzXML SUBJECT_SAMPLE_FACTORS - KR2M2 Genotype:KR time=4hrs; treatment=(U-13C5) glutamine(4mM); RAW_FILE_NAME=KR2M2.mzXML SUBJECT_SAMPLE_FACTORS - KR3M0 Genotype:KR time=4hrs; treatment=(U-13C5) glutamine(4mM); RAW_FILE_NAME=KR3M0.mzXML SUBJECT_SAMPLE_FACTORS - KR3M2 Genotype:KR time=4hrs; treatment=(U-13C5) glutamine(4mM); RAW_FILE_NAME=KR3M2.mzXML SUBJECT_SAMPLE_FACTORS - KR4M2 Genotype:KR time=4hrs; treatment=(U-13C5) glutamine(4mM); RAW_FILE_NAME=KR4M2.mzXML SUBJECT_SAMPLE_FACTORS - KR5M2 Genotype:KR time=4hrs; treatment=(U-13C5) glutamine(4mM); RAW_FILE_NAME=KR5M2.mzXML SUBJECT_SAMPLE_FACTORS - WT1M0 Genotype:WT time=4hrs; treatment=(U-13C5) glutamine(4mM); RAW_FILE_NAME=WT1M0.mzXML SUBJECT_SAMPLE_FACTORS - WT1M2 Genotype:WT time=4hrs; treatment=(U-13C5) glutamine(4mM); RAW_FILE_NAME=WT1M2.mzXML SUBJECT_SAMPLE_FACTORS - WT2M0 Genotype:WT time=4hrs; treatment=(U-13C5) glutamine(4mM); RAW_FILE_NAME=WT2M0.mzXML SUBJECT_SAMPLE_FACTORS - WT2M2 Genotype:WT time=4hrs; treatment=(U-13C5) glutamine(4mM); RAW_FILE_NAME=WT2M2.mzXML SUBJECT_SAMPLE_FACTORS - WT3M0 Genotype:WT time=4hrs; treatment=(U-13C5) glutamine(4mM); RAW_FILE_NAME=WT3M0.mzXML SUBJECT_SAMPLE_FACTORS - WT3M2 Genotype:WT time=4hrs; treatment=(U-13C5) glutamine(4mM); RAW_FILE_NAME=WT3M2.mzXML SUBJECT_SAMPLE_FACTORS - WT4M2 Genotype:WT time=4hrs; treatment=(U-13C5) glutamine(4mM); RAW_FILE_NAME=WT4M2.mzXML SUBJECT_SAMPLE_FACTORS - WT5M2 Genotype:WT time=4hrs; treatment=(U-13C5) glutamine(4mM); RAW_FILE_NAME=WT5M2.mzXML #COLLECTION CO:COLLECTION_SUMMARY The labelled cells were collected and washed with 2 mL of PBS, and then were CO:COLLECTION_SUMMARY quenched with 2 mL methanol (-20℃). To increase the polarity for the two phase CO:COLLECTION_SUMMARY extraction, 0.4 mL of 4℃ cold water was added. CO:SAMPLE_TYPE Macrophages #TREATMENT TR:TREATMENT_SUMMARY Method was described in previous studies (Jha et al., 2015; Lauterbach et al., TR:TREATMENT_SUMMARY 2019). 107 BMDMs per group were seeded in 10cm plates and incubated in RPMI-1640 TR:TREATMENT_SUMMARY cell culture medium with 10% FBS. Prior to isotopic labeling, the medium was TR:TREATMENT_SUMMARY replaced with RPMI-1640 without glutamine for 4 hrs. Then stable-isotope labeled TR:TREATMENT_SUMMARY analog 4 mM (U-13C5) glutamine (Cambridge Isotope) was added together with IL-4 TR:TREATMENT_SUMMARY (20ng/ml) for 4 hrs. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY The samples were processed by 5 cycles of 1 min ultra-sonication and 1 min SP:SAMPLEPREP_SUMMARY interval in ice-water bath. After that samples were stood for 30 min at -40℃ SP:SAMPLEPREP_SUMMARY and 10 min at 4 ℃. After centrifugation at 15000 g and 4℃ for 15 min. The SP:SAMPLEPREP_SUMMARY supernatant was evaporated to dryness under mild nitrogen and reconstituted in SP:SAMPLEPREP_SUMMARY 50 L of 50% acetonitrile (including 1g/mL phenylalanine-d5 internal SP:SAMPLEPREP_SUMMARY standard) prior to perform further analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Chromatographic separation was performed on a ThermoFisher Ultimate 3000 UHPLC CH:CHROMATOGRAPHY_SUMMARY system with a Waters BEH Amide column (2.1mm × 100 mm, 1.7 μm). The injection CH:CHROMATOGRAPHY_SUMMARY volume was 2μL and the flow rate was 0.25 mL/min. The column temperature was CH:CHROMATOGRAPHY_SUMMARY 15°C. The mobile phases consisted of water with 0.01% formic acid and 2 mM CH:CHROMATOGRAPHY_SUMMARY ammonium formate (phase A) and acetonitrile (phase B). A linear gradient elution CH:CHROMATOGRAPHY_SUMMARY was performed with the following program: 0 min, 90%B; 4 min, 85% B; 11 min, CH:CHROMATOGRAPHY_SUMMARY 75%B; 14 min, 70%B, 14.5min, 50%B and held to 17 min; 17.1 min, 90%B and held to CH:CHROMATOGRAPHY_SUMMARY 20.01 min. CH:INSTRUMENT_NAME ThermoFisher Ultimate 3000 UHPLC system CH:COLUMN_NAME Waters BEH Amide column CH:CHROMATOGRAPHY_TYPE HILIC #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ThermoFisher Q Exactive™ Hybrid Quadrupole-Orbitrap™ Mass Spectrometry (QE) MS:INSTRUMENT_TYPE Hybrid Quadrupole-Orbitrap™ MS:MS_TYPE Other MS:MS_COMMENTS The eluents were analyzed on a ThermoFisher Q Exactive™ Hybrid MS:MS_COMMENTS Quadrupole-Orbitrap™ Mass Spectrometry (QE) in Heated Electrospray Ionization MS:MS_COMMENTS Negative (HESI-) mode, separately. Spray voltage was set to 4000 V. Capillary MS:MS_COMMENTS and Probe Heater Temperature were separately 320 °C and 320 °C. Sheath gas MS:MS_COMMENTS flow rate was 35 (Arb, arbitrary unit), and Aux gas flow rate was 10 (Arb). MS:MS_COMMENTS S-Lens RF Level was 50 (Arb). The full scan was operated at a high-resolution of MS:MS_COMMENTS 70000 FWHM (m/z=200) at a range of 70- 1050 m/z with AGC Target setting at MS:MS_COMMENTS 3×106. MS:ION_MODE NEGATIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS pmoles/I MS_METABOLITE_DATA_START Samples KR1M0 KR1M2 KR2M0 KR2M2 KR3M0 KR3M2 KR4M2 KR5M2 WT1M0 WT1M2 WT2M0 WT2M2 WT3M0 WT3M2 WT4M2 WT5M2 Factors Genotype:KR Genotype:KR Genotype:KR Genotype:KR Genotype:KR Genotype:KR Genotype:KR Genotype:KR Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT 2-Phosphoglyceric acid-m0 1623305.0000 1080059.0000 1939541.0000 3276394.0000 1251180.0000 2788213.0000 3085875.0000 15198956.0000 1258293.0000 427564.0000 391838.0000 543124.0000 1075535.0000 1703916.0000 6585807.0000 2-Phosphoglyceric acid-m1 2-Phosphoglyceric acid-m2 2-Phosphoglyceric acid-m3 3-Phosphoglyceric acid-m0 2412072.0000 735489.0000 6348822.0000 2835436.0000 6262029.0000 2166888.0000 1886326.0000 11640639.0000 5995179.0000 2043281.0000 3297274.0000 1722476.0000 3805596.0000 2554582.0000 7471147.0000 3-Phosphoglyceric acid-m1 3-Phosphoglyceric acid-m2 3-Phosphoglyceric acid-m3 6-Phosphogluconic acid-m0 7377369.0000 2566911.0000 20887471.0000 9302165.0000 21345003.0000 8749927.0000 8331143.0000 18237067.0000 16075140.0000 7783399.0000 9210643.0000 7672428.0000 12739936.0000 7741825.0000 7443369.0000 6-Phosphogluconic acid-m1 2443465.0000 512290.0000 7869952.0000 2721968.0000 8071235.0000 2630209.0000 2576892.0000 6983318.0000 5406248.0000 2153334.0000 3397240.0000 2505711.0000 4952930.0000 2205788.0000 2492325.0000 6-Phosphogluconic acid-m2 12639338.0000 5499956.0000 36790607.0000 18059878.0000 37303003.0000 18116408.0000 17938724.0000 29043339.0000 28191513.0000 14944876.0000 17458354.0000 14062890.0000 20420081.0000 15231187.0000 13236158.0000 6-Phosphogluconic acid-m3 2292962.0000 564089.0000 7788074.0000 2844319.0000 8158631.0000 2859628.0000 2539824.0000 7033385.0000 5532190.0000 2125249.0000 3363169.0000 1968136.0000 4331142.0000 2266549.0000 2668649.0000 6-Phosphogluconic acid-m4 6-Phosphogluconic acid-m5 6-Phosphogluconic acid-m6 cis-Aconitic acid-m0 88625916.0000 67589242.0000 97293492.0000 10098200.0000 24694000.0000 86972979.0000 160956721.0000 59833583.0000 139916390.0000 107430957.0000 47888571.0000 86522302.0000 127233424.0000 123069981.0000 1922055.0000 38327297.0000 cis-Aconitic acid-m1 24151910.0000 14831734.0000 28787388.0000 2295938.0000 6963409.0000 23384906.0000 39868906.0000 19104606.0000 34428869.0000 22657483.0000 7481888.0000 19511255.0000 31946434.0000 25176442.0000 7709965.0000 cis-Aconitic acid-m2 15864935.0000 12003366.0000 20505126.0000 2063715.0000 5111384.0000 20339496.0000 32160469.0000 14140278.0000 22331962.0000 16690713.0000 4038165.0000 15805864.0000 22603657.0000 19139337.0000 5203802.0000 cis-Aconitic acid-m3 6049041.0000 3409344.0000 7328368.0000 521737.0000 1563127.0000 5395504.0000 8536669.0000 5316931.0000 7936988.0000 4945328.0000 1500329.0000 5739406.0000 8734015.0000 5256999.0000 1969547.0000 cis-Aconitic acid-m4 25533363.0000 23521100.0000 34325286.0000 4132112.0000 8180367.0000 42731480.0000 70897413.0000 21790191.0000 36765084.0000 30425906.0000 7176327.0000 26849782.0000 30745240.0000 35053524.0000 8216971.0000 cis-Aconitic acid-m5 3329715.0000 2229570.0000 4747177.0000 974192.0000 1251400.0000 4568052.0000 6595399.0000 4107891.0000 5021185.0000 3525645.0000 651687.0000 4475614.0000 5988806.0000 4176718.0000 1737567.0000 cis-Aconitic acid-m6 Citric acid-m0 2182657436.0000 1991748473.0000 4274753279.0000 3175137425.0000 3808480571.0000 3670050554.0000 4603495842.0000 5171242696.0000 4573096315.0000 3926743634.0000 3216584514.0000 4102686128.0000 3983173282.0000 4577970762.0000 151328196.0000 4905156692.0000 Citric acid-m1 472480386.0000 378853809.0000 924747194.0000 619055332.0000 851303534.0000 734676259.0000 896678598.0000 1203728951.0000 893738962.0000 621420743.0000 547795644.0000 608051764.0000 794600038.0000 679404480.0000 21376860.0000 773643140.0000 Citric acid-m2 300205768.0000 271723523.0000 618914101.0000 446190149.0000 580570397.0000 543471213.0000 659834786.0000 854041940.0000 537518186.0000 400571270.0000 325335716.0000 381466250.0000 505455797.0000 407759984.0000 11516752.0000 445419314.0000 Citric acid-m3 95668365.0000 71139809.0000 206523556.0000 116527150.0000 194248329.0000 146323668.0000 173422451.0000 304968138.0000 173139615.0000 113573403.0000 108380738.0000 115921219.0000 185444106.0000 113363059.0000 3131952.0000 160202858.0000 Citric acid-m4 489104750.0000 519631584.0000 999777294.0000 829529140.0000 935013834.0000 1082227391.0000 1314028167.0000 1310145996.0000 870225897.0000 719286699.0000 559916096.0000 657607513.0000 706825325.0000 741086897.0000 24168702.0000 706663002.0000 Citric acid-m5 70922724.0000 55841059.0000 156566454.0000 91301223.0000 151348343.0000 111346747.0000 143461573.0000 243403111.0000 133818186.0000 94992436.0000 93373911.0000 96214539.0000 146350665.0000 89168945.0000 2291147.0000 143385512.0000 Citric acid-m6 Erythrose 4-phosphate-m0 382331.0000 445543.0000 857938.0000 1133846.0000 1694996.0000 1025728.0000 1087513.0000 799465.0000 2611194.0000 1044615.0000 955337.0000 798834.0000 1342270.0000 1536785.0000 1064679.0000 Erythrose 4-phosphate-m1 Erythrose 4-phosphate-m2 Erythrose 4-phosphate-m3 Erythrose 4-phosphate-m4 F16P-m0 15249711.0000 7636153.0000 1321945.0000 1126255.0000 1080685.0000 2301592.0000 504664.0000 1606203.0000 1695814.0000 1443834.0000 3402135.0000 970998.0000 1790298.0000 F16P-m1 F16P-m2 F16P-m3 F16P-m4 F16P-m5 F16P-m6 Fructose 6-phosphate-m0 11369163.0000 11058747.0000 44852613.0000 29866928.0000 71782116.0000 24810219.0000 25272756.0000 36768227.0000 128673832.0000 30181294.0000 36522882.0000 26015416.0000 59970074.0000 46579173.0000 520147.0000 49172957.0000 Fructose 6-phosphate-m1 586708.0000 632981.0000 2813310.0000 2043571.0000 4704831.0000 1409612.0000 1606023.0000 2199800.0000 8873641.0000 2030757.0000 2591263.0000 1623284.0000 3944390.0000 3178023.0000 3069987.0000 Fructose 6-phosphate-m2 Fructose 6-phosphate-m3 Fructose 6-phosphate-m4 Fructose 6-phosphate-m5 Fructose 6-phosphate-m6 Fumaric acid-m0 Fumaric acid-m1 Fumaric acid-m2 Fumaric acid-m3 Fumaric acid-m4 Glucose 6-phosphate-m0 13962590.0000 15683800.0000 51666436.0000 64760828.0000 93420350.0000 54754424.0000 68269496.0000 57209338.0000 147527978.0000 51228726.0000 50297913.0000 47533549.0000 70200901.0000 93861021.0000 1527716.0000 58621931.0000 Glucose 6-phosphate-m1 878978.0000 1011783.0000 3401483.0000 4567770.0000 6445615.0000 3658819.0000 4735519.0000 4076992.0000 10361238.0000 3540794.0000 3378671.0000 3266509.0000 4849647.0000 6473097.0000 46652.0000 3783377.0000 Glucose 6-phosphate-m2 Glucose 6-phosphate-m3 Glucose 6-phosphate-m4 Glucose 6-phosphate-m5 Glucose 6-phosphate-m6 Glucose-m0 985697.0000 6044014.0000 3653675.0000 19807901.0000 2265440.0000 45764118.0000 34784290.0000 7909816.0000 5246287.0000 36878826.0000 5146321.0000 25890644.0000 3183260.0000 39369834.0000 1052421.0000 6122321.0000 Glucose-m1 161902.0000 95054.0000 983122.0000 45170.0000 2754547.0000 1923476.0000 160152.0000 140539.0000 2089293.0000 46950.0000 1243068.0000 43094.0000 2252253.0000 131623.0000 Glucose-m2 Glucose-m3 Glucose-m4 Glucose-m5 Glucose-m6 Glutamic acid-m0 1065784085.0000 836138533.0000 2444532210.0000 2336663818.0000 2500937191.0000 1933570476.0000 1707043003.0000 2599744968.0000 2185787330.0000 1809687584.0000 1875494906.0000 1501281007.0000 1972717032.0000 2034601371.0000 57797637.0000 1965119603.0000 Glutamic acid-m1 299352353.0000 208377925.0000 681541380.0000 583832631.0000 663964264.0000 498967634.0000 437231511.0000 830276748.0000 520685401.0000 379418003.0000 411778068.0000 332722550.0000 475017353.0000 416129868.0000 11607190.0000 395288759.0000 Glutamic acid-m2 124119699.0000 92630205.0000 284495759.0000 252558098.0000 286937162.0000 222870358.0000 196025131.0000 377152496.0000 210735873.0000 156299464.0000 163796013.0000 139352084.0000 201033343.0000 175297179.0000 4685077.0000 168515549.0000 Glutamic acid-m3 259943544.0000 230485691.0000 631833670.0000 636524686.0000 610353987.0000 578014802.0000 507895767.0000 806815623.0000 435623726.0000 408591248.0000 374479272.0000 362694025.0000 421311508.0000 433127269.0000 12342755.0000 355680872.0000 Glutamic acid-m4 41311881.0000 34604375.0000 92816744.0000 89280066.0000 83097459.0000 84465255.0000 72712370.0000 111497608.0000 60042620.0000 51254575.0000 51547856.0000 44969039.0000 49420305.0000 58139815.0000 1888233.0000 48226561.0000 Glutamic acid-m5 784538559.0000 644764659.0000 1736559506.0000 1732388045.0000 1535383858.0000 1665232963.0000 1404237643.0000 2084403709.0000 1098593954.0000 935865406.0000 992000924.0000 792741225.0000 876772152.0000 1047677934.0000 27140402.0000 924901477.0000 Glutamine-m0 29958252.0000 25957718.0000 114061448.0000 92636213.0000 130439699.0000 110213874.0000 108915208.0000 154445369.0000 138935433.0000 243081114.0000 96191699.0000 190958628.0000 103024335.0000 307991029.0000 6058334.0000 185055303.0000 Glutamine-m1 4542827.0000 3132631.0000 18008172.0000 11846731.0000 20081206.0000 14613697.0000 15179561.0000 27535956.0000 18335888.0000 21624072.0000 10848681.0000 19131129.0000 13916013.0000 24528451.0000 438157.0000 17853270.0000 Glutamine-m2 1550343.0000 1067611.0000 6720375.0000 3815176.0000 7701275.0000 5485813.0000 5302393.0000 11633314.0000 6133407.0000 5684736.0000 3271590.0000 5406061.0000 4582244.0000 6091008.0000 25059.0000 5353429.0000 Glutamine-m3 4482253.0000 3580785.0000 19059300.0000 13084226.0000 20188380.0000 19198670.0000 20251559.0000 30113908.0000 17681229.0000 17504119.0000 10255380.0000 18481763.0000 13074853.0000 17080195.0000 281188.0000 13675305.0000 Glutamine-m4 6595447.0000 14922660.0000 24312400.0000 47285358.0000 30452316.0000 77159922.0000 61671723.0000 63496453.0000 29478426.0000 53407479.0000 19683515.0000 43352107.0000 29328688.0000 68560934.0000 1755946.0000 25988637.0000 Glutamine-m5 150974791.0000 351526977.0000 571877902.0000 1117094904.0000 716999650.0000 1857710776.0000 1493967766.0000 1505204140.0000 689966398.0000 1260141662.0000 459772285.0000 1022788469.0000 698422836.0000 1602956038.0000 34971852.0000 604747774.0000 Glyceraldehyde-3-phosphate-m0 3207989.0000 14035806.0000 141823730.0000 75699075.0000 131510966.0000 66697743.0000 76726607.0000 154446889.0000 160497401.0000 4342788.0000 66091818.0000 5274695.0000 64734961.0000 44536862.0000 136753610.0000 Glyceraldehyde-3-phosphate-m1 67612.0000 396019.0000 5186053.0000 2620775.0000 4766798.0000 2353848.0000 2484954.0000 5709871.0000 5867605.0000 79404.0000 2258474.0000 104037.0000 2222060.0000 1470739.0000 4747922.0000 Glyceraldehyde-3-phosphate-m2 Glyceraldehyde-3-phosphate-m3 Isocitric acid -m0 Isocitric acid -m1 Isocitric acid -m2 Isocitric acid -m3 Isocitric acid -m4 Isocitric acid -m5 Isocitric acid -m6 Lactic acid-m0 164269820.0000 261559332.0000 662355266.0000 846143723.0000 481813464.0000 901559003.0000 751508986.0000 617123077.0000 632439573.0000 1121684097.0000 409976145.0000 660986952.0000 419761474.0000 1336866199.0000 49157372.0000 652974680.0000 Lactic acid-m1 5869942.0000 9448267.0000 24421820.0000 32132725.0000 18201123.0000 33525721.0000 27216387.0000 23309022.0000 25460651.0000 40672694.0000 14004903.0000 23963564.0000 16441644.0000 49861658.0000 1257749.0000 23782510.0000 Lactic acid-m2 837819.0000 1902675.0000 5076813.0000 7438462.0000 3990890.0000 6508245.0000 5507348.0000 4731513.0000 5457065.0000 7691192.0000 2363194.0000 4591876.0000 3211904.0000 10797119.0000 4895633.0000 Lactic acid-m3 1242329.0000 2321526.0000 4324701.0000 5957145.0000 4791903.0000 4483067.0000 5795215.0000 4580875.0000 5961663.0000 3754991.0000 2151586.0000 4252394.0000 3885066.0000 7179345.0000 3119986.0000 Malic acid-m0 472818894.0000 256197146.0000 159529711.0000 388596792.0000 143307722.0000 325434923.0000 411815957.0000 297884871.0000 180243103.0000 524364955.0000 105583616.0000 462659206.0000 212090901.0000 159425907.0000 19481592.0000 201950016.0000 Malic acid-m1 132421265.0000 62906184.0000 42028007.0000 94029890.0000 39134663.0000 82285135.0000 100537043.0000 92941215.0000 41915102.0000 107006113.0000 21444170.0000 89501221.0000 50908617.0000 32242529.0000 3510105.0000 38414610.0000 Malic acid-m2 116948456.0000 63837313.0000 39596778.0000 94434575.0000 32080433.0000 85600971.0000 103556926.0000 93303993.0000 34199567.0000 106170242.0000 19157271.0000 88353450.0000 44994792.0000 30619337.0000 3295308.0000 33380736.0000 Malic acid-m3 29201617.0000 16517395.0000 9575108.0000 20145795.0000 9907744.0000 19217698.0000 20146594.0000 20750850.0000 6968677.0000 21067904.0000 6532838.0000 19597260.0000 12048018.0000 6901694.0000 8931326.0000 Malic acid-m4 261474143.0000 153099237.0000 88655929.0000 220669018.0000 69851879.0000 214421627.0000 247831991.0000 192987865.0000 75030287.0000 220705504.0000 44559349.0000 179429966.0000 78662379.0000 66191048.0000 9938976.0000 72795168.0000 Oxoglutaric acid-m0 22572491.0000 8417671.0000 15606089.0000 8812484.0000 20272706.0000 7541530.0000 11317630.0000 11709374.0000 17608380.0000 5812652.0000 12516721.0000 4432989.0000 17903242.0000 6982616.0000 3159800.0000 10075843.0000 Oxoglutaric acid-m1 7209143.0000 2745082.0000 4822929.0000 1623771.0000 4981365.0000 2437458.0000 2093334.0000 4173301.0000 3839962.0000 2886851.0000 4423396.0000 1536784.0000 1929407.0000 Oxoglutaric acid-m2 2261218.0000 850273.0000 1789517.0000 413941.0000 1898596.0000 640060.0000 1477418.0000 1483142.0000 702385.0000 1414738.0000 717938.0000 Oxoglutaric acid-m3 5347510.0000 2186280.0000 4144959.0000 2229347.0000 4743987.0000 2737119.0000 3752378.0000 3519075.0000 3590208.0000 1584183.0000 2162725.0000 6664548.0000 3930029.0000 2750344.0000 608049.0000 1789605.0000 Oxoglutaric acid-m4 Oxoglutaric acid-m5 19198572.0000 8936605.0000 12602018.0000 7375058.0000 12694347.0000 8118120.0000 9765375.0000 9600838.0000 8850695.0000 4309227.0000 7725061.0000 3126798.0000 8349153.0000 4228966.0000 2579062.0000 5675991.0000 Phenylalanine-d5 27983600.0000 32443815.0000 107012086.0000 117024105.0000 95198445.0000 83979045.0000 81510894.0000 102119053.0000 144281828.0000 83823022.0000 99678126.0000 96042404.0000 95936543.0000 110400570.0000 2795780.0000 135025113.0000 Phosphoenolpyruvic acid-m0 Phosphoenolpyruvic acid-m1 Phosphoenolpyruvic acid-m2 Phosphoenolpyruvic acid-m3 Pyruvic acid-m0 3409340.0000 5407137.0000 15186844.0000 13785931.0000 14451074.0000 12848654.0000 12463126.0000 13471370.0000 14691939.0000 11080795.0000 8666526.0000 9657389.0000 12193502.0000 14706471.0000 12318509.0000 Pyruvic acid-m1 11896.0000 48372.0000 339391.0000 299096.0000 400460.0000 153626.0000 213122.0000 237320.0000 647748.0000 155373.0000 157607.0000 466999.0000 479549.0000 216820.0000 Pyruvic acid-m2 Pyruvic acid-m3 Ribose-5-phosphate -m0 4777623.0000 1530089.0000 4963083.0000 2867027.0000 6426248.0000 2884110.0000 2969308.0000 3553792.0000 8743766.0000 3711091.0000 3356647.0000 3579697.0000 5712602.0000 4859298.0000 10975.0000 4927098.0000 Ribose-5-phosphate -m1 Ribose-5-phosphate -m2 Ribose-5-phosphate -m3 Ribose-5-phosphate -m4 Ribose-5-phosphate -m5 Ru5P/Xu5P-m0 643583.0000 1236399.0000 1178177.0000 1245821.0000 1152959.0000 1062225.0000 1894612.0000 574605.0000 4364074.0000 2196860.0000 838286.0000 2513496.0000 1569694.0000 2087139.0000 63187.0000 2862724.0000 Ru5P/Xu5P-m1 Ru5P/Xu5P-m2 Ru5P/Xu5P-m3 Ru5P/Xu5P-m4 Ru5P/Xu5P-m5 Sedoheptulose 7-phosphate-m0 2118862.0000 3243747.0000 13418080.0000 10568971.0000 31647795.0000 8272332.0000 11556558.0000 10540297.0000 44788700.0000 11887956.0000 17047953.0000 10219265.0000 25858816.0000 22179238.0000 150953.0000 5953749.0000 Sedoheptulose 7-phosphate-m1 97404.0000 174208.0000 867712.0000 596821.0000 2124722.0000 464482.0000 783785.0000 530779.0000 3212562.0000 913132.0000 1099730.0000 769657.0000 1902012.0000 1641356.0000 195542.0000 Sedoheptulose 7-phosphate-m2 Sedoheptulose 7-phosphate-m3 Sedoheptulose 7-phosphate-m4 Sedoheptulose 7-phosphate-m5 Sedoheptulose 7-phosphate-m6 Sedoheptulose 7-phosphate-m7 Succinic acid-m0 8944300.0000 19709144.0000 16185689.0000 34913413.0000 13978646.0000 39648448.0000 99570817.0000 15900436.0000 25474759.0000 30023804.0000 14666185.0000 61159110.0000 11400138.0000 31738646.0000 8527467.0000 12695700.0000 Succinic acid-m1 2062057.0000 3069397.0000 3098127.0000 5157884.0000 2819824.0000 4716636.0000 7602260.0000 3606477.0000 4074588.0000 3048845.0000 2289820.0000 3910945.0000 1881040.0000 3109411.0000 444172.0000 1542081.0000 Succinic acid-m2 1756514.0000 2983661.0000 2347907.0000 5506784.0000 2546757.0000 4426270.0000 4664127.0000 2459366.0000 3724342.0000 2354249.0000 1831923.0000 2230299.0000 2084408.0000 2526032.0000 1176406.0000 Succinic acid-m3 169371.0000 232846.0000 176913.0000 462009.0000 242880.0000 355285.0000 382702.0000 193129.0000 182740.0000 128205.0000 91413.0000 164201.0000 76210.0000 164589.0000 46868.0000 Succinic acid-m4 15271829.0000 20779730.0000 14236927.0000 25004624.0000 16431745.0000 24073043.0000 21279856.0000 15196299.0000 14382571.0000 15751682.0000 13387438.0000 13159633.0000 11988503.0000 14312651.0000 10430163.0000 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 2-Phosphoglyceric acid-m0 59 2-Phosphoglyceric acid-m1 59 2-Phosphoglyceric acid-m2 59 2-Phosphoglyceric acid-m3 59 3-Phosphoglyceric acid-m0 724 3-Phosphoglyceric acid-m1 724 3-Phosphoglyceric acid-m2 724 3-Phosphoglyceric acid-m3 724 6-Phosphogluconic acid-m0 91493 6-Phosphogluconic acid-m1 91493 6-Phosphogluconic acid-m2 91493 6-Phosphogluconic acid-m3 91493 6-Phosphogluconic acid-m4 91493 6-Phosphogluconic acid-m5 91493 6-Phosphogluconic acid-m6 91493 cis-Aconitic acid-m0 643757 cis-Aconitic acid-m1 643757 cis-Aconitic acid-m2 643757 cis-Aconitic acid-m3 643757 cis-Aconitic acid-m4 643757 cis-Aconitic acid-m5 643757 cis-Aconitic acid-m6 643757 Citric acid-m0 311 Citric acid-m1 311 Citric acid-m2 311 Citric acid-m3 311 Citric acid-m4 311 Citric acid-m5 311 Citric acid-m6 311 Erythrose 4-phosphate-m0 122357 Erythrose 4-phosphate-m1 122357 Erythrose 4-phosphate-m2 122357 Erythrose 4-phosphate-m3 122357 Erythrose 4-phosphate-m4 122357 F16P-m0 10267 F16P-m1 10267 F16P-m2 10267 F16P-m3 10267 F16P-m4 10267 F16P-m5 10267 F16P-m6 10267 Fructose 6-phosphate-m0 69507 Fructose 6-phosphate-m1 69507 Fructose 6-phosphate-m2 69507 Fructose 6-phosphate-m3 69507 Fructose 6-phosphate-m4 69507 Fructose 6-phosphate-m5 69507 Fructose 6-phosphate-m6 69507 Fumaric acid-m0 444972 Fumaric acid-m1 444972 Fumaric acid-m2 444972 Fumaric acid-m3 444972 Fumaric acid-m4 444972 Glucose 6-phosphate-m0 5958 Glucose 6-phosphate-m1 5958 Glucose 6-phosphate-m2 5958 Glucose 6-phosphate-m3 5958 Glucose 6-phosphate-m4 5958 Glucose 6-phosphate-m5 5958 Glucose 6-phosphate-m6 5958 Glucose-m0 5793 Glucose-m1 5793 Glucose-m2 5793 Glucose-m3 5793 Glucose-m4 5793 Glucose-m5 5793 Glucose-m6 5793 Glutamic acid-m0 33032 Glutamic acid-m1 33032 Glutamic acid-m2 33032 Glutamic acid-m3 33032 Glutamic acid-m4 33032 Glutamic acid-m5 33032 Glutamine-m0 5961 Glutamine-m1 5961 Glutamine-m2 5961 Glutamine-m3 5961 Glutamine-m4 5961 Glutamine-m5 5961 Glyceraldehyde-3-phosphate-m0 439168 Glyceraldehyde-3-phosphate-m1 439168 Glyceraldehyde-3-phosphate-m2 439168 Glyceraldehyde-3-phosphate-m3 439168 Isocitric acid -m0 1198 Isocitric acid -m1 1198 Isocitric acid -m2 1198 Isocitric acid -m3 1198 Isocitric acid -m4 1198 Isocitric acid -m5 1198 Isocitric acid -m6 1198 Lactic acid-m0 612 Lactic acid-m1 612 Lactic acid-m2 612 Lactic acid-m3 612 Malic acid-m0 525 Malic acid-m1 525 Malic acid-m2 525 Malic acid-m3 525 Malic acid-m4 525 Oxoglutaric acid-m0 51 Oxoglutaric acid-m1 51 Oxoglutaric acid-m2 51 Oxoglutaric acid-m3 51 Oxoglutaric acid-m4 51 Oxoglutaric acid-m5 51 Phenylalanine-d5 6140 Phosphoenolpyruvic acid-m0 1005 Phosphoenolpyruvic acid-m1 1005 Phosphoenolpyruvic acid-m2 1005 Phosphoenolpyruvic acid-m3 1005 Pyruvic acid-m0 1060 Pyruvic acid-m1 1060 Pyruvic acid-m2 1060 Pyruvic acid-m3 1060 Ribose-5-phosphate -m0 77982 Ribose-5-phosphate -m1 77982 Ribose-5-phosphate -m2 77982 Ribose-5-phosphate -m3 77982 Ribose-5-phosphate -m4 77982 Ribose-5-phosphate -m5 77982 Ru5P/Xu5P-m0 439184 Ru5P/Xu5P-m1 439184 Ru5P/Xu5P-m2 439184 Ru5P/Xu5P-m3 439184 Ru5P/Xu5P-m4 439184 Ru5P/Xu5P-m5 439184 Sedoheptulose 7-phosphate-m0 165007 Sedoheptulose 7-phosphate-m1 165007 Sedoheptulose 7-phosphate-m2 165007 Sedoheptulose 7-phosphate-m3 165007 Sedoheptulose 7-phosphate-m4 165007 Sedoheptulose 7-phosphate-m5 165007 Sedoheptulose 7-phosphate-m6 165007 Sedoheptulose 7-phosphate-m7 165007 Succinic acid-m0 1110 Succinic acid-m1 1110 Succinic acid-m2 1110 Succinic acid-m3 1110 Succinic acid-m4 1110 METABOLITES_END #END