#METABOLOMICS WORKBENCH araskind_20151217_9027371_mwtab.txt DATATRACK_ID:462 efahy_20151229_074144 STUDY_ID:ST000301 ANALYSIS_ID:AN000479 PROJECT_ID:PR000242 VERSION 1 CREATED_ON December 29, 2015, 7:41 am #PROJECT PR:PROJECT_TITLE DRW GBM Cell Line Metabolomics PR:PROJECT_SUMMARY Profiling 13C glucose flux-based metabolome across GBM cell lines to determine PR:PROJECT_SUMMARY metabolic predictors of radiation sensitivity PR:INSTITUTE University of Michigan PR:DEPARTMENT Radiation Oncology PR:LAST_NAME Lawrence PR:FIRST_NAME Theodore PR:ADDRESS Ann Arbor, MI PR:EMAIL tsl@umich.edu PR:PHONE 734-647-9955 #STUDY ST:STUDY_TITLE GBM Cell Lines Reproducibility Pilot Study ST:STUDY_SUMMARY GBM cell lines were plated onto 10 cm dishes at 100,000-200,000 cells per dish ST:STUDY_SUMMARY and allowed to grow for 3-4 days until confluency reached 50-70%. Media for all ST:STUDY_SUMMARY cell lines was DMEM with 10% FBS including 25 mM glucose, 6.2 mM glutamine and ST:STUDY_SUMMARY 200 uM Oleic Acid (conjugated to BSA). 1-2 hours prior to tracer incubation, ST:STUDY_SUMMARY media was aspirated and fresh media was used. Immediately prior to tracer ST:STUDY_SUMMARY incubation, media was again aspirated and then cells were washed with warm PBS ST:STUDY_SUMMARY to remove unlabeled metabolites. Cells were then incubated with labeled tracer ST:STUDY_SUMMARY (DMEM with 10% FBS including 25 mM Uniformly labeled 13C-6 glucose, 6.2 mM ST:STUDY_SUMMARY unlabeled glutamine and 200 uM unlabeled oleic acid). After 2 hours of ST:STUDY_SUMMARY incubation with tracer, media was aspirated, cells were quickly washed with 15 ST:STUDY_SUMMARY mL DI water, quenched with liquid nitrogen and then stored at -80oC until ST:STUDY_SUMMARY analysis. ST:INSTITUTE University of Michigan ST:DEPARTMENT Biomedical Research Core Facilities ST:LABORATORY Metabolomics core ST:LAST_NAME Kachman ST:FIRST_NAME Maureen ST:ADDRESS 6300 Brehm Tower, 1000 Wall Street, Ann Arbor, MI 48105-5714 ST:EMAIL mkachman@med.umich.edu ST:PHONE (734) 232-8175 ST:NUM_GROUPS 10 ST:TOTAL_SUBJECTS 28 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS SU0011935 S00017747 Cell Line:U-138 Date=11-Feb-2014 SUBJECT_SAMPLE_FACTORS SU0011935 S00017748 Cell Line:U-138 Date=11-Feb-2014 SUBJECT_SAMPLE_FACTORS SU0011935 S00017749 Cell Line:U-138 Date=11-Feb-2014 SUBJECT_SAMPLE_FACTORS SU0011936 S00017750 Cell Line:L229 Date=13-Feb-2014 SUBJECT_SAMPLE_FACTORS SU0011936 S00017751 Cell Line:L229 Date=13-Feb-2014 SUBJECT_SAMPLE_FACTORS SU0011936 S00017752 Cell Line:L229 Date=13-Feb-2014 SUBJECT_SAMPLE_FACTORS SU0011937 S00017753 Cell Line:LN18 Date=13-Feb-2014 SUBJECT_SAMPLE_FACTORS SU0011937 S00017754 Cell Line:LN18 Date=13-Feb-2014 SUBJECT_SAMPLE_FACTORS SU0011937 S00017755 Cell Line:LN18 Date=13-Feb-2014 SUBJECT_SAMPLE_FACTORS SU0011935 S00017756 Cell Line:U-138 Date=16-Feb-2015 SUBJECT_SAMPLE_FACTORS SU0011935 S00017757 Cell Line:U-138 Date=16-Feb-2015 SUBJECT_SAMPLE_FACTORS SU0011935 S00017758 Cell Line:U-138 Date=16-Feb-2015 SUBJECT_SAMPLE_FACTORS SU0011936 S00017759 Cell Line:L229 Date=16-Feb-2015 SUBJECT_SAMPLE_FACTORS SU0011936 S00017760 Cell Line:L229 Date=16-Feb-2015 SUBJECT_SAMPLE_FACTORS SU0011936 S00017761 Cell Line:L229 Date=16-Feb-2015 SUBJECT_SAMPLE_FACTORS SU0011937 S00017762 Cell Line:LN18 Date=17-Feb-2015 SUBJECT_SAMPLE_FACTORS SU0011937 S00017763 Cell Line:LN18 Date=17-Feb-2015 SUBJECT_SAMPLE_FACTORS SU0011937 S00017764 Cell Line:LN18 Date=17-Feb-2015 SUBJECT_SAMPLE_FACTORS SU0011935 S00017765 Cell Line:U-138 Date=20-Feb-2015 SUBJECT_SAMPLE_FACTORS SU0011935 S00017766 Cell Line:U-138 Date=20-Feb-2015 SUBJECT_SAMPLE_FACTORS SU0011935 S00017767 Cell Line:U-138 Date=20-Feb-2015 SUBJECT_SAMPLE_FACTORS SU0011936 S00017768 Cell Line:L229 Date=20-Feb-2015 SUBJECT_SAMPLE_FACTORS SU0011936 S00017769 Cell Line:L229 Date=20-Feb-2015 SUBJECT_SAMPLE_FACTORS SU0011936 S00017770 Cell Line:L229 Date=20-Feb-2015 SUBJECT_SAMPLE_FACTORS SU0011937 S00017771 Cell Line:LN18 Date=20-Feb-2015 SUBJECT_SAMPLE_FACTORS SU0011937 S00017772 Cell Line:LN18 Date=20-Feb-2015 SUBJECT_SAMPLE_FACTORS SU0011937 S00017773 Cell Line:LN18 Date=20-Feb-2015 #COLLECTION CO:COLLECTION_SUMMARY - CO:SAMPLE_TYPE Glioblastoma cells #TREATMENT TR:TREATMENT_SUMMARY - #SAMPLEPREP SP:SAMPLEPREP_SUMMARY - SP:SAMPLEPREP_PROTOCOL_FILENAME Fluxomics analysis protocol-2015-03-11.docx #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Agilent 1260 CH:COLUMN_NAME Phenomenex Luna NH2 (150 x 1mm, 3um) CH:METHODS_FILENAME QTOF-002-HILIC-35min-1mm_bottompheater-no insert.m #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE Fluxomics analysis protocol-2015-03-11.docx #MS MS:MS_COMMENTS - MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:INSTRUMENT_NAME Agilent 6520 QTOF MS:INSTRUMENT_NAME Agilent Q-TOF 6520 #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Area MS_METABOLITE_DATA_START Samples S00017747 S00017748 S00017749 S00017750 S00017751 S00017752 S00017753 S00017754 S00017755 S00017756 S00017757 S00017758 S00017759 S00017760 S00017761 S00017762 S00017763 S00017764 S00017765 S00017766 S00017767 S00017768 S00017769 S00017770 S00017771 S00017772 S00017773 Factors Cell Line:U-138 Cell Line:U-138 Cell Line:U-138 Cell Line:L229 Cell Line:L229 Cell Line:L229 Cell Line:LN18 Cell Line:LN18 Cell Line:LN18 Cell Line:U-138 Cell Line:U-138 Cell Line:U-138 Cell Line:L229 Cell Line:L229 Cell Line:L229 Cell Line:LN18 Cell Line:LN18 Cell Line:LN18 Cell Line:U-138 Cell Line:U-138 Cell Line:U-138 Cell Line:L229 Cell Line:L229 Cell Line:L229 Cell Line:LN18 Cell Line:LN18 Cell Line:LN18 2PG/3PG 3412.9 5296.0 3146.0 941.9 2136.8 6546.7 1566.8 931.8 997.7 761.7 862.7 2373.6 1020.1 2PG/3PG_13C_1 2PG/3PG_13C_2 2PG/3PG_13C_3 11069.1 16581.8 6550.3 17157.8 15163.4 10686.1 18684.3 13108.8 13626.2 4152.3 6906.3 4645.3 7933.0 14838.2 18815.8 11316.8 18899.2 21147.0 8229.1 7575.2 3507.4 11947.4 10158.1 9615.8 7332.1 21355.5 6513.1 6PG 22399.8 16110.3 7599.2 11449.3 6936.4 7458.7 84842.0 67141.9 41166.4 8928.7 2493.6 3070.6 7410.4 11970.4 18513.3 37398.4 41212.1 45622.7 7566.2 13075.3 2292.7 8457.1 7801.5 6939.2 23940.0 38566.6 21002.6 6PG_13C_1 6PG_13C_2 1518.5 1178.1 1177.0 968.8 6PG_13C_3 21.1 15.2 7.1 10.8 6.5 7.0 38.7 8.4 2.3 2.9 7.0 11.3 17.4 7.4 7.1 12.3 2.2 8.0 7.3 6.5 22.5 6.3 19.8 6PG_13C_4 4.6 3.3 1.6 2.3 1.4 1.5 8.4 1.8 0.5 0.6 1.5 2.5 3.8 9.7 1.6 2.7 0.5 1.7 1.6 1.4 4.9 9.1 4.3 6PG_13C_5 565.2 1160.5 1917.7 4673.1 2078.2 21875.1 17208.0 14585.9 1075.9 399.1 2679.5 1827.6 6273.4 17449.3 8970.6 16230.0 203.8 543.5 1832.7 1149.0 5006.2 12209.2 5139.7 6PG_13C_6 19312.9 26999.3 13300.0 42317.0 38041.6 38226.7 402932.7 294525.0 232367.6 14806.3 7705.8 5709.4 32051.3 38277.9 82140.3 144099.6 146670.7 228819.8 13137.9 21541.4 16744.3 30794.2 37840.9 30413.0 120150.0 210050.1 99698.8 ACOA 4862.5 3516.1 3867.1 4610.8 6885.2 3590.5 4684.5 2884.8 3335.4 3471.5 1821.4 1201.3 1900.4 3146.9 5199.7 4859.1 2308.0 3215.6 728.3 3727.2 1876.9 3789.7 2049.4 3512.2 4116.8 ACOA_13C_1 ACOA_13C_2 ADP 90107.1 79917.9 74649.7 97495.9 170217.2 88040.4 70177.0 59154.8 52275.7 60643.7 53015.0 43026.5 67051.5 101012.7 125240.5 99695.7 62750.2 72561.9 40678.1 62764.8 29932.2 89225.2 76774.0 88716.4 30577.1 57960.2 37470.9 ADP_13C_1 1335.3 6.1 822.1 349.7 180.6 868.9 949.6 303.8 197.7 205.1 254.5 81.9 200.0 529.3 864.9 ADP_13C_2 176.2 ADP_13C_3 11.6 9.5 10.4 3.5 27.5 3.6 9.9 38.2 9.5 3.2 5.6 1.7 1.3 ADP_13C_4 11.1 28.4 0.9 35.2 31.6 5.1 19.1 19.1 1.5 15.6 23.8 7.7 41.9 12.9 22.2 0.8 14.8 1.0 10.5 9.3 11.2 21.5 14.8 ADP_13C_5 14438.7 13515.7 10068.6 22958.2 36238.8 22722.8 19758.2 16136.7 14807.7 9114.6 9405.6 7263.5 14721.2 20505.8 21535.7 16348.9 11290.7 14136.9 6764.9 10592.6 4292.5 21319.2 17092.8 18494.4 12575.2 22288.8 13130.9 AMP 14837.0 12933.2 16156.1 14888.8 20461.9 12570.6 14724.2 11459.5 8377.5 12386.8 6390.7 7442.7 9002.6 13371.0 19442.2 18874.8 8195.5 11191.6 6590.1 9119.8 6141.1 13585.9 9779.0 13002.5 9324.0 12315.9 10227.0 AMP_13C_1 846.6 81.9 167.1 544.3 54.7 481.3 18.0 433.7 169.5 AMP_13C_2 AMP_13C_3 AMP_13C_4 AMP_13C_5 ASP 999550.2 1051268.0 755614.6 471731.6 331478.5 308858.9 185106.4 100899.6 98497.8 557767.9 385772.7 521108.3 164912.2 402958.9 365222.4 75851.9 67757.2 79871.5 395641.8 698773.6 324446.8 379548.1 322596.6 373687.9 101328.4 189264.5 78547.4 ASP_13C_1 2620.5 1067.0 785.4 3182.1 290.7 152.5 230.9 49.5 1692.5 506.8 2774.2 3678.1 2161.6 3691.4 2473.6 2338.5 ASP_13C_2 18314.5 18570.4 15291.5 13922.2 11862.0 10270.8 6774.2 4950.5 6657.8 4433.9 15794.2 16575.4 4628.9 8275.3 4019.1 14801.6 11947.1 13321.2 2073.2 ASP_13C_3 ASP_13C_4 ATP 896365.1 845999.1 809178.4 1269795.3 1441551.1 1118119.9 452505.5 396563.6 325351.1 612792.0 398095.2 502818.6 734911.0 1130483.3 1404934.9 341098.7 308837.7 339285.7 261522.1 602317.9 276661.6 1257804.2 918029.2 1190154.9 232616.1 468433.6 317919.8 ATP_13C_1 2506.4 2020.5 1248.0 763.4 774.8 3024.1 1165.6 1119.9 1020.2 905.4 829.9 6034.8 264.3 1340.6 ATP_13C_2 759.4 3210.0 2097.5 2517.1 4658.1 3160.5 2914.5 573.7 1380.0 1120.5 1637.1 2690.2 1219.8 6263.5 179.7 235.8 460.4 3073.0 2126.0 1983.0 2569.6 1369.2 ATP_13C_3 2454.9 4048.8 5165.2 8409.0 9569.5 6792.3 5399.2 3181.3 2515.5 3196.6 2001.9 3469.7 5601.0 7355.5 9178.5 2170.4 1522.2 1813.5 1015.6 2099.1 757.9 7067.6 5091.6 6024.1 2399.7 5401.0 2790.5 ATP_13C_4 73.0 701.0 809.8 67.3 1485.7 191.7 102.6 332.0 1368.5 960.0 1285.0 284.0 ATP_13C_5 133229.5 133860.0 122530.5 281398.2 302519.8 244113.0 131188.6 105741.2 93261.8 95744.3 62985.9 76877.2 147002.4 209703.2 279103.6 59596.2 54856.2 61007.8 35472.5 77431.6 35716.4 249582.5 182022.8 233219.9 68513.0 136284.4 93026.7 CIT/ICIT 994682.3 935171.4 849323.3 1459639.7 1604691.3 1387806.1 1405286.2 1598034.1 1165073.7 1002235.5 786714.2 741380.9 1410056.7 1468816.9 2381548.2 1355152.3 1344598.3 1598573.3 719993.3 1131305.0 874187.4 1544014.5 1338562.1 1377481.3 849044.0 1217287.7 1001919.4 CIT/ICIT_13C_1 10371.7 8310.2 5247.6 11226.7 12935.4 10696.7 5838.5 2300.1 2671.2 4181.8 2917.7 4741.2 13032.4 13159.5 14835.1 9068.3 7647.8 718.5 4181.1 5731.7 9154.1 7205.8 7530.0 5086.9 11099.1 3584.1 CIT/ICIT_13C_2 69416.5 79239.6 42449.5 171178.7 120371.4 125182.8 80774.6 55318.0 62558.3 21671.0 19302.0 19865.3 98993.2 146104.3 198905.3 29648.2 37583.0 37754.0 21796.0 37190.7 19054.9 165064.4 143310.8 153072.0 56052.2 112920.2 58225.8 CIT/ICIT_13C_3 1025.3 5790.4 28791.2 23135.4 22961.9 53388.1 37303.9 30302.6 234.4 212.8 18485.6 26251.9 34745.0 26328.7 30559.9 40620.2 1051.8 2943.1 1743.7 27523.0 23506.5 27694.8 17346.4 45738.5 18181.2 CIT/ICIT_13C_4 CIT/ICIT_13C_5 2333.3 2496.9 1571.3 7972.0 5483.7 6283.1 3490.5 3747.8 5799.9 2249.8 1060.9 6.0 887.1 8675.1 13094.9 1301.1 2899.8 5790.8 1420.6 2126.1 1248.3 6411.7 2877.3 1420.8 5941.6 11736.8 4450.6 CIT/ICIT_13C_6 40853.9 17828.2 41493.8 29853.4 43551.4 19215.8 40255.3 33071.3 17069.2 43907.2 19660.6 22397.6 20540.3 29635.1 43220.6 31506.5 32979.3 30273.5 30417.1 32871.8 30976.8 18290.2 15550.5 22615.2 16200.3 27292.5 18972.5 E4P 2362.1 5407.4 7581.0 6289.7 5511.0 3422.3 4829.2 5471.8 6494.0 5478.3 3326.9 2412.2 4064.5 5180.8 7668.2 6388.3 3674.6 6105.7 5007.7 6773.6 3233.1 5566.8 5580.1 5034.8 5153.7 8137.2 5255.0 E4P_13C_1 E4P_13C_2 E4P_13C_3 1.7 E4P_13C_4 2287.7 FBP 9518.6 3188.9 28085.8 5053.8 17090.4 3314.8 8890.6 6080.3 3871.9 22450.7 7931.8 9395.5 5685.4 7046.4 8489.7 13841.0 6304.0 12098.5 3088.2 4964.7 6627.7 4933.0 1405.5 1696.5 4981.2 5132.5 944.7 FBP_13C_1 FBP_13C_2 1235.2 FBP_13C_3 11.0 3.7 32.4 5.8 19.7 3.8 10.3 7.0 4.5 25.9 9.2 10.8 6.6 8.1 9.8 16.0 7.3 14.0 3.6 5.7 7.7 5.7 1.6 2.0 5.8 5.9 FBP_13C_4 2.8 0.9 8.3 1.5 5.0 1.0 2.6 1.8 1.1 6.6 2.3 2.8 1.7 2.1 2.5 4.1 1.9 3.6 0.9 1.5 1.9 1.4 0.4 0.5 1.5 1.5 FBP_13C_5 25901.5 38974.6 73351.4 9843.5 12779.0 43167.1 20241.5 2269.1 1680.4 6224.7 16252.9 12277.5 2336.5 11178.3 0.8 FBP_13C_6 2218.1 5173.9 39368.8 2487.9 59117.6 1907.3 88967.3 1489.8 70266.2 43681.3 2327.4 27069.4 37662.9 4841.4 4396.7 1970.1 77263.6 4318.7 28683.9 2690.6 24247.2 1939.5 43693.2 2528.7 58416.0 137346.7 54944.6 G3P 8001.4 5164.2 6050.6 11537.0 10371.5 8606.2 1812.8 1847.9 1713.2 1034.3 2219.6 7557.0 10937.9 15617.9 1376.1 1900.9 1195.6 2126.4 2417.2 1998.3 6794.4 8664.4 7336.3 1546.0 1787.6 G3P_13C_1 2796.2 1435.1 1085.9 2804.7 1244.6 2960.4 2059.4 1722.5 821.2 1019.7 3407.0 2964.7 3407.5 1344.0 735.4 2002.1 1285.1 G3P_13C_2 G3P_13C3 8474.6 7076.3 4564.6 19203.2 16703.1 16443.8 2378.9 2202.5 1562.5 2462.2 1947.4 3094.3 13712.5 19684.8 27950.1 1509.9 2293.3 3140.2 4804.5 2294.7 16905.2 16747.9 16843.1 1407.9 1380.6 1852.5 G6P/F6P 11188.8 10984.6 12978.3 10840.2 11739.4 7452.2 13023.9 9268.0 9271.1 12841.9 5882.5 4754.6 4352.7 7759.1 10389.1 9369.6 7770.2 8443.5 4537.3 5098.5 4206.9 7711.3 6818.4 7492.9 7587.4 15484.5 7369.6 G6P/F6P_13C_1 G6P/F6P_13C_2 1698.3 4716.8 2494.3 4222.0 5191.3 4081.6 4497.3 4058.5 5913.3 5214.5 4314.4 6786.8 5314.8 6458.5 5420.5 5443.7 5531.7 6520.8 6228.2 5204.6 5882.5 3733.4 3739.4 4637.5 5208.4 5977.0 G6P/F6P_13C_3 10.9 G6P/F6P_13C_4 2.2 G6P/F6P_13C_5 3302.0 2.3 1294.4 2551.1 2311.2 2.0 2680.2 1903.8 2063.6 1310.6 1941.9 1207.0 1970.8 1663.1 2362.8 1193.2 2119.2 2.6 1958.9 2017.8 2021.3 1885.4 1141.5 1798.8 1057.5 2.5 1271.7 G6P/F6P_13C_6 63835.3 67176.1 65130.3 73491.4 72564.6 62667.0 127934.0 89471.5 88750.0 49600.3 30179.8 37506.3 41767.4 69864.1 88892.4 86730.7 62631.5 70224.8 31737.5 48168.1 26716.3 64919.0 53535.2 55120.1 74463.4 129056.6 69827.4 Gl-OH3P 11532.8 10180.0 10182.5 15751.1 11276.0 10062.2 11069.1 6979.2 7906.0 9796.8 5448.3 6315.9 7739.4 10625.1 16381.0 8153.5 10885.0 10423.5 5449.5 8620.7 4324.6 10635.6 8687.5 9732.7 6146.5 14356.1 6176.3 Gl-OH3P_13C_1 2433.2 2001.8 1464.0 3265.3 3380.1 2331.2 4796.1 3732.9 2703.4 733.1 601.9 1067.6 2279.6 2501.4 5197.9 1039.2 1587.5 715.9 323.0 703.1 1683.0 2096.1 2935.6 2721.5 3454.2 2738.5 Gl-OH3P_13C_2 Gl-OH3P_13C_3 23500.8 24004.5 17234.3 23309.0 24943.1 21095.1 33939.1 27491.3 24312.1 13672.9 9651.1 13056.5 16565.5 22527.2 25834.0 32522.2 32441.7 35044.1 9310.5 15319.1 8944.8 24141.2 17432.9 15700.8 26815.7 43242.5 29116.1 GLU 4816636.2 5590808.9 4225810.6 5863257.7 4937711.1 4722280.7 3189357.7 2223996.2 2458819.5 3362606.0 2309008.5 2875286.3 2821785.8 5448985.9 5977994.6 2270729.1 1971794.3 2194332.2 2447590.3 4071941.6 1896289.5 5164015.5 4134649.0 4575019.0 2187807.4 3993079.5 2258540.0 GLU_13C_1 5040.4 5792.4 7819.7 9365.6 2605.1 908.6 327.1 2018.7 9839.2 13180.9 10688.4 1020.3 734.4 4712.5 5626.0 2817.0 8312.0 1441.8 5309.3 GLU_13C_2 158567.3 177691.3 136931.8 196153.7 166699.9 156317.1 20502.6 13683.7 15977.0 71585.1 48202.3 60040.9 100826.9 201897.0 210081.7 10882.0 7762.7 8735.2 51228.9 87034.6 39264.4 202034.8 161847.6 178779.1 17800.9 38261.8 18265.7 GLU_13C_3 2586.5 5682.0 4293.9 23629.3 18519.0 16415.2 6239.8 3827.1 5224.7 930.7 2061.5 1592.7 10917.8 23468.4 24644.2 4231.1 4035.3 5759.2 1375.2 2816.1 1972.2 23726.1 17785.4 20534.9 4959.3 11481.0 5862.0 GLU_13C_4 1639.6 2071.6 2156.4 7261.4 6052.1 5876.5 553.9 506.9 392.0 4066.5 9061.4 8295.8 390.5 7777.5 7165.5 7835.3 2284.5 1020.6 GLU_13C_5 239.5 1294.5 1398.6 1395.0 724.8 3435.7 2672.7 2953.4 2773.1 2511.7 1601.1 LAC 5953.5 8057.7 11024.0 4627.2 18428.1 10029.9 5080.4 11896.4 7997.5 15819.9 15967.6 12230.7 14153.5 15912.5 11871.1 13026.1 12617.9 15107.5 12943.6 12192.4 10352.2 10045.9 10086.3 7376.5 8837.7 7866.3 11657.7 LAC_13C_1 340.2 102.6 79.7 23.8 550.7 0.8 LAC_13C_2 LAC_13C_3 1294.4 1646.3 1009.1 2226.0 2047.8 3210.3 1501.2 2372.4 2366.3 1168.0 1507.8 1310.9 1942.6 1575.8 2991.0 3269.5 2655.5 2986.5 1275.7 2158.4 3214.8 2801.3 2018.5 1306.5 2122.1 2626.3 MAL 808895.2 973834.1 699666.1 886799.4 836016.5 810618.9 628791.3 482670.3 524747.2 607610.7 455712.3 519886.7 550302.5 964179.9 996613.9 474980.4 395870.7 495840.0 500397.2 757356.3 416730.8 907671.4 718421.2 749888.1 409155.4 606808.8 432799.8 MAL_13C_1 3926.3 2184.8 1643.8 5780.0 3602.5 3482.0 1498.5 995.6 1077.3 2349.4 3915.4 5282.2 328.1 2522.5 2469.8 581.4 1687.1 2165.0 4135.2 1098.2 2870.4 965.5 MAL_13C_2 17310.6 20498.7 15476.4 31119.6 27338.8 29468.3 5983.9 4513.0 6867.4 7770.6 5677.8 8751.1 16714.4 27978.3 35624.5 5743.5 4453.4 5385.3 7284.6 11712.2 6627.4 30041.3 25296.5 27094.3 7836.9 13394.0 6669.1 MAL_13C_3 3941.4 5352.2 2644.1 26629.1 19816.4 19140.3 26437.1 17277.4 19400.9 1167.2 405.0 1058.4 13846.1 24156.9 27251.7 20000.8 20358.2 21985.6 2299.9 2337.8 1547.0 24215.6 18522.6 20350.7 21279.5 41795.8 21771.7 MAL_13C_4 36248.6 MCOA 4939.0 3571.5 3928.0 4683.4 6993.6 3647.0 4758.3 2930.2 3388.0 3526.2 1850.1 1220.2 1930.3 3196.4 5281.6 4935.6 2344.3 3266.2 3785.9 1906.4 3849.4 2081.7 3567.5 4181.6 MCOA_13C_1 456.9 2127.8 546.1 1514.2 1884.1 1667.9 1054.2 2416.2 1354.0 4221.2 2266.5 1960.2 499.0 97.2 MCOA_13C_2 MCOA_13C_3 NAD 64991.3 65743.1 79406.8 77890.8 105968.7 67169.2 58471.6 41856.6 45343.9 56456.2 36516.5 43255.8 48181.6 69381.7 86713.4 53839.6 33525.0 37459.1 25083.0 49792.2 21451.2 72039.2 58757.8 61641.1 34650.1 60908.5 37417.9 NAD_13C_1 650.7 789.1 357.9 82.7 21.9 152.0 486.1 NAD_13C_2 726.2 NAD_13C_3 60.1 95.3 96.5 NAD_13C_4 371.2 50.2 54.0 55.9 89.3 54.4 42.1 32.3 31.6 51.1 32.0 33.1 35.8 548.8 72.6 42.9 25.3 28.3 22.4 38.4 17.1 61.8 41.5 50.6 27.6 50.0 30.5 NAD_13C_5 6989.7 6720.7 8689.9 11376.7 15687.8 10329.1 14439.4 10284.3 11491.1 4832.3 3345.3 4622.9 7208.9 7915.4 13833.6 16449.4 10530.9 11318.3 1034.3 4376.4 1596.2 11267.2 8330.4 10304.8 10245.1 17374.1 8233.5 NADH 6257.7 9331.8 7616.2 19300.3 13221.1 10743.5 23434.5 12541.7 19908.3 8448.2 4744.5 6070.9 5874.0 10892.8 13143.1 16288.6 22772.3 25429.0 8496.3 12739.8 4804.5 19367.4 16192.7 20081.6 12460.5 44020.5 13210.0 NADH_13C_1 737.5 798.3 399.8 768.9 139.8 529.1 440.1 307.4 83.9 NADH_13C_2 2410.9 2439.0 3391.7 114.4 515.3 1228.5 1027.5 463.4 NADH_13C_3 42.7 59.1 47.9 105.5 56.2 90.1 72.0 37.2 86.5 73.0 55.3 59.1 NADH_13C_4 11.5 20.0 11.0 8.6 22.7 11.0 21.1 2.0 10.8 20.4 16.7 4.3 16.2 15.8 13.1 8.9 35.4 11.5 NADH_13C_5 739.6 2598.3 1589.1 720.0 5175.8 2543.6 5457.4 1171.4 4404.3 7029.6 7364.3 513.8 2171.0 1618.8 1851.6 3304.9 11552.6 2935.6 PEP PEP_13C_1 PEP_13C_2 PEP_13C_3 R5P/X5P 2142.7 1906.8 1921.5 4123.5 2228.6 2186.0 3738.2 2763.4 4006.1 643.3 762.2 611.9 1643.5 3484.7 4945.1 2611.8 1203.4 2891.3 526.0 1607.8 877.8 1547.8 2338.7 1551.5 2441.7 2109.7 1890.4 R5P/X5P_13C_1 250.2 434.5 517.4 98.6 1170.6 40.2 405.6 305.4 176.7 283.2 135.6 60.6 675.6 555.6 412.6 212.0 68.7 814.2 301.8 1080.3 610.9 R5P/X5P_13C_2 R5P/X5P_13C_3 376.3 1.1 2.4 1.7 0.3 569.3 R5P/X5P_13C_4 24002.8 0.4 4511.5 0.6 8376.9 0.6 7688.0 4206.1 0.7 12273.7 6474.9 2359.7 0.4 0.6 8276.1 13385.8 7639.0 13924.2 0.1 0.4 2979.0 0.3 0.4 0.6 0.5 0.8 0.6 R5P/X5P_13C_5 19851.9 17966.3 15869.3 22600.5 25249.9 16163.5 98449.1 67443.6 62123.6 9076.0 6235.4 8439.2 11934.0 20175.2 21503.0 62563.9 36543.3 40951.2 7018.7 12668.2 7371.9 14542.9 12912.5 15203.4 27639.3 49457.4 26251.3 S7P 4222.0 6301.5 5252.5 9634.5 10438.1 6160.2 18302.8 14448.1 15606.4 6203.7 1093.8 2199.8 1079.7 3663.4 7303.8 15714.3 13157.5 15065.3 1756.0 4294.7 1176.6 7381.6 4225.7 3768.6 12919.9 25775.0 12875.0 S7P_13C_1 S7P_13C_2 S7P_13C_3 S7P_13C_4 S7P_13C_5 5.9 7.2 5.2 9.2 8.7 7.7 7.0 5.6 5.5 7.4 5.9 6.1 6.1 8.9 10.7 7.0 4.7 8.1 5.9 8.7 7.0 8.2 6.2 7.4 6.2 8.0 6.1 S7P_13C_6 1.7 2.1 1.5 2.7 2.5 2.2 2.0 1.6 1.6 2.1 1.7 1.7 1.8 2.5 3.1 2.0 1.3 2.3 1.7 2.5 2.0 2.3 1.8 2.1 1.8 2.3 1.8 S7P_13C_7 6185.9 7230.4 6936.3 9483.3 7290.7 6445.3 17428.2 11161.9 12882.9 4449.3 2619.8 3217.8 4476.6 8267.1 8157.6 12758.5 10783.5 13663.8 2742.3 4405.8 2388.6 6849.7 4394.9 5672.5 8865.6 17109.0 9373.9 SUC 40201.6 50001.7 34407.0 61492.4 68195.8 61773.3 3712.3 41641.2 37640.1 45715.9 39990.4 35297.3 49662.7 68728.8 73353.2 46849.8 43634.1 52597.1 42106.1 50089.1 42018.3 67280.7 52089.8 52258.8 39621.5 45101.7 47156.1 SUC_13C_1 297.6 140.9 4046.5 3159.3 4134.1 6772.9 3174.7 4188.4 694.4 9.6 1901.1 5245.3 3611.0 4237.5 3563.0 3849.3 602.8 511.6 3362.8 4013.4 4938.3 4625.1 9078.2 3468.5 SUC_13C_2 SUC_13C_3 SUC_13C_4 GDP 9651.1 8008.4 14290.7 8568.6 19748.8 8017.2 12251.1 8682.1 7606.6 17096.6 8215.3 6494.4 8039.1 8549.0 11908.5 13023.1 7999.0 9583.2 4145.7 6192.9 4715.4 9025.5 7064.8 7270.6 4719.8 7927.0 4853.0 GDP_13C_1 GDP_13C_2 190.9 67.5 287.3 118.9 65.0 73.3 122.1 155.4 49.9 46.9 191.3 196.9 95.9 145.0 324.8 61.0 152.4 60.4 GDP_13C_3 301.8 270.9 373.6 315.7 273.4 339.5 223.9 444.3 15.8 11.5 10.6 429.3 336.3 708.5 243.3 219.3 711.6 235.6 300.3 192.9 604.2 255.4 182.8 210.0 252.6 240.1 GDP_13C_4 288.1 265.4 2.1 1.4 218.3 153.5 GDP_13C_5 237.6 3422.7 1371.4 4154.7 6699.0 4228.2 3619.8 2743.7 3024.4 1643.8 217.5 995.5 2699.8 396.6 5121.4 4601.0 2816.6 3291.3 873.3 286.2 204.1 273.3 3102.3 3201.5 1534.3 3407.0 180.6 GMP 3875.1 5638.0 6718.0 3831.6 9992.1 5969.4 3312.2 4895.4 1534.8 7740.5 1719.6 1099.7 3489.8 3295.0 10884.6 4417.3 1728.6 2616.0 487.6 2448.4 738.8 4776.1 2506.3 3068.8 1707.6 1458.4 3103.6 GMP_13C_1 GMP_13C_2 GMP_13C_3 GMP_13C_4 GMP_13C_5 GTP 77321.5 71375.7 78311.5 80869.1 101701.3 79001.4 60405.4 62158.0 44983.5 66387.3 35884.1 40102.1 52244.2 82028.0 91281.8 42727.5 38750.7 46776.3 24320.6 47171.2 25399.2 82181.3 55395.9 73448.6 32981.6 62960.2 43578.6 GTP_13C_1 308.7 32.1 GTP_13C_2 155.5 GTP_13C_3 52.1 598.2 492.8 1204.0 319.6 1414.9 671.5 160.1 225.5 289.4 200.8 168.3 153.3 694.1 326.7 243.5 540.3 259.6 239.6 619.5 159.4 839.3 192.2 719.7 434.9 293.1 91.3 GTP_13C_4 1079.1 388.9 777.3 281.0 1942.5 2375.8 241.5 635.1 245.3 320.4 161.4 419.6 320.4 2003.3 2004.8 229.0 136.6 222.7 220.9 1134.1 206.6 2016.9 1944.8 1741.2 286.5 357.2 GTP_13C_5 30420.7 29105.5 27603.0 51231.6 56994.4 47916.2 35067.8 30196.3 24761.5 21955.0 15088.1 15933.1 27471.3 42577.3 55703.7 21177.5 15508.9 25472.6 9396.1 18800.7 9481.1 44064.7 28013.4 38477.6 19175.9 38196.4 21809.1 CDP 4672.8 14257.5 4140.1 8585.8 3871.3 5878.6 5063.8 5400.0 3540.7 7320.2 3828.7 3697.5 3402.7 4788.9 11733.7 6547.3 6248.5 3019.6 3596.1 2807.6 1854.9 3162.6 4601.2 2915.1 1937.3 4851.8 3363.5 CMP 3006.2 2587.6 2260.4 559.3 1082.0 1501.4 1189.6 214.7 1086.1 932.3 721.6 1308.5 997.4 958.1 1215.6 742.1 559.9 1137.3 2674.3 1694.9 544.6 754.1 1383.7 1870.7 1302.3 1263.5 1219.2 CTP 83597.1 85070.1 79907.7 92639.5 84313.4 59495.0 62945.7 52455.5 73529.1 69744.5 76993.7 68663.1 62240.5 78390.5 48998.2 58789.3 49750.5 40658.2 74751.0 63700.2 38330.7 85367.5 77607.1 102896.0 47379.6 66385.2 66697.6 TDP TMP 347.3 207.6 304.7 619.2 259.5 760.7 470.9 417.0 410.3 265.9 226.2 278.7 710.6 211.7 214.3 218.1 205.8 433.0 225.3 224.0 310.2 235.6 296.5 262.1 243.6 206.2 TTP 15993.0 13585.3 8303.7 15041.1 15589.0 10244.6 9277.8 7908.7 13188.1 12512.8 13822.7 11103.9 11444.8 14518.2 7177.9 8699.9 9031.8 2059.9 11879.0 10808.3 7310.6 14453.8 13288.5 17710.5 6097.9 10100.9 9800.8 UDP 12996.1 12426.5 13682.5 23594.2 13395.6 17410.5 17785.2 13792.2 13191.1 17899.7 11890.7 16212.6 11128.8 16888.9 29656.8 21389.2 19768.3 11578.1 15962.8 9881.7 8498.9 11358.4 13050.0 10758.0 9058.3 15304.6 12419.9 UMP 1661.7 1891.0 2239.6 2337.4 2232.3 2110.3 1636.3 1840.7 598.3 1672.9 1905.6 1946.6 854.0 2618.0 3408.8 2178.1 2251.3 1438.9 2010.1 1378.8 1275.9 2471.5 2152.6 2462.0 1000.3 3688.4 3406.6 UTP 257911.2 213921.5 211133.6 230072.4 205274.6 157041.6 169235.2 126238.6 191264.7 169989.1 188267.4 163794.1 144870.8 185536.9 115843.9 143126.4 123609.7 96031.6 198220.6 163903.1 105567.9 187066.4 181291.8 245373.0 107364.4 162404.7 153792.0 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Full name PubChem CID 2PG/3PG 2 or 3-phosphoglycerate 724 2PG/3PG_13C_1 2 or 3-phosphoglycerate 724 2PG/3PG_13C_2 2 or 3-phosphoglycerate 724 2PG/3PG_13C_3 2 or 3-phosphoglycerate 724 6PG 6-Phosphogluconate 91493 6PG_13C_1 6-Phosphogluconate 91493 6PG_13C_2 6-Phosphogluconate 91493 6PG_13C_3 6-Phosphogluconate 91493 6PG_13C_4 6-Phosphogluconate 91493 6PG_13C_5 6-Phosphogluconate 91493 6PG_13C_6 6-Phosphogluconate 91493 ACOA Acetyl-CoA 444493 ACOA_13C_1 Acetyl-CoA 444493 ACOA_13C_2 Acetyl-CoA 444493 ADP Adenosine diphosphate 6022 ADP_13C_1 Adenosine diphosphate 6022 ADP_13C_2 Adenosine diphosphate 6022 ADP_13C_3 Adenosine diphosphate 6022 ADP_13C_4 Adenosine diphosphate 6022 ADP_13C_5 Adenosine diphosphate 6022 AMP Adenosine monophosphate 6083 AMP_13C_1 Adenosine monophosphate 6083 AMP_13C_2 Adenosine monophosphate 6083 AMP_13C_3 Adenosine monophosphate 6083 AMP_13C_4 Adenosine monophosphate 6083 AMP_13C_5 Adenosine monophosphate 6083 ASP Aspartate 424 ASP_13C_1 Aspartate 424 ASP_13C_2 Aspartate 424 ASP_13C_3 Aspartate 424 ASP_13C_4 Aspartate 424 ATP Adenosine triphosphate 5957 ATP_13C_1 Adenosine triphosphate 5957 ATP_13C_2 Adenosine triphosphate 5957 ATP_13C_3 Adenosine triphosphate 5957 ATP_13C_4 Adenosine triphosphate 5957 ATP_13C_5 Adenosine triphosphate 5957 CIT/ICIT Citrate or Isocitrate 311 CIT/ICIT_13C_1 Citrate or Isocitrate 311 CIT/ICIT_13C_2 Citrate or Isocitrate 311 CIT/ICIT_13C_3 Citrate or Isocitrate 311 CIT/ICIT_13C_4 Citrate or Isocitrate 311 CIT/ICIT_13C_5 Citrate or Isocitrate 311 CIT/ICIT_13C_6 Citrate or Isocitrate 311 E4P Erythrose 4-phosphate 122357 E4P_13C_1 Erythrose 4-phosphate 122357 E4P_13C_2 Erythrose 4-phosphate 122357 E4P_13C_3 Erythrose 4-phosphate 122357 E4P_13C_4 Erythrose 4-phosphate 122357 FBP Fructose 1,6-bisphosphate 21125049 FBP_13C_1 Fructose 1,6-bisphosphate 21125049 FBP_13C_2 Fructose 1,6-bisphosphate 21125049 FBP_13C_3 Fructose 1,6-bisphosphate 21125049 FBP_13C_4 Fructose 1,6-bisphosphate 21125049 FBP_13C_5 Fructose 1,6-bisphosphate 21125049 FBP_13C_6 Fructose 1,6-bisphosphate 21125049 G3P 3-phosphoglyceraldehyde 729 G3P_13C_1 3-phosphoglyceraldehyde 729 G3P_13C_2 3-phosphoglyceraldehyde 729 G3P_13C3 3-phosphoglyceraldehyde 729 G6P/F6P Glucose 6-phosphate or fructose-6-phosphate 5958 G6P/F6P_13C_1 Glucose 6-phosphate or fructose-6-phosphate 5958 G6P/F6P_13C_2 Glucose 6-phosphate or fructose-6-phosphate 5958 G6P/F6P_13C_3 Glucose 6-phosphate or fructose-6-phosphate 5958 G6P/F6P_13C_4 Glucose 6-phosphate or fructose-6-phosphate 5958 G6P/F6P_13C_5 Glucose 6-phosphate or fructose-6-phosphate 5958 G6P/F6P_13C_6 Glucose 6-phosphate or fructose-6-phosphate 5958 Gl-OH3P 3-Glycerophosphate 754 Gl-OH3P_13C_1 3-Glycerophosphate 754 Gl-OH3P_13C_2 3-Glycerophosphate 754 Gl-OH3P_13C_3 3-Glycerophosphate 754 GLU Glutamate 611 GLU_13C_1 Glutamate 611 GLU_13C_2 Glutamate 611 GLU_13C_3 Glutamate 611 GLU_13C_4 Glutamate 611 GLU_13C_5 Glutamate 611 LAC Lactate 612 LAC_13C_1 Lactate 612 LAC_13C_2 Lactate 612 LAC_13C_3 Lactate 612 MAL Malate 525 MAL_13C_1 Malate 525 MAL_13C_2 Malate 525 MAL_13C_3 Malate 525 MAL_13C_4 Malate 525 MCOA Malonyl-CoA 10663 MCOA_13C_1 Malonyl-CoA 10663 MCOA_13C_2 Malonyl-CoA 10663 MCOA_13C_3 Malonyl-CoA 10663 NAD Nicotinamide Adenine Dinucleotide oxidized 15938971 NAD_13C_1 Nicotinamide Adenine Dinucleotide oxidized 15938971 NAD_13C_2 Nicotinamide Adenine Dinucleotide oxidized 15938971 NAD_13C_3 Nicotinamide Adenine Dinucleotide oxidized 15938971 NAD_13C_4 Nicotinamide Adenine Dinucleotide oxidized 15938971 NAD_13C_5 Nicotinamide Adenine Dinucleotide oxidized 15938971 NADH Nicotinamide Adenine Dinucleotide reduced 439153 NADH_13C_1 Nicotinamide Adenine Dinucleotide reduced 439153 NADH_13C_2 Nicotinamide Adenine Dinucleotide reduced 439153 NADH_13C_3 Nicotinamide Adenine Dinucleotide reduced 439153 NADH_13C_4 Nicotinamide Adenine Dinucleotide reduced 439153 NADH_13C_5 Nicotinamide Adenine Dinucleotide reduced 439153 PEP Phosphoenolpyruvate 1005 PEP_13C_1 Phosphoenolpyruvate 1005 PEP_13C_2 Phosphoenolpyruvate 1005 PEP_13C_3 Phosphoenolpyruvate 1005 R5P/X5P Ribose-5-phosphate or xylulose 5-phosphate 77982 R5P/X5P_13C_1 Ribose-5-phosphate or xylulose 5-phosphate 77982 R5P/X5P_13C_2 Ribose-5-phosphate or xylulose 5-phosphate 77982 R5P/X5P_13C_3 Ribose-5-phosphate or xylulose 5-phosphate 77982 R5P/X5P_13C_4 Ribose-5-phosphate or xylulose 5-phosphate 77982 R5P/X5P_13C_5 Ribose-5-phosphate or xylulose 5-phosphate 77982 S7P Sedoheptulose 7-phosphate 165007 S7P_13C_1 Sedoheptulose 7-phosphate 165007 S7P_13C_2 Sedoheptulose 7-phosphate 165007 S7P_13C_3 Sedoheptulose 7-phosphate 165007 S7P_13C_4 Sedoheptulose 7-phosphate 165007 S7P_13C_5 Sedoheptulose 7-phosphate 165007 S7P_13C_6 Sedoheptulose 7-phosphate 165007 S7P_13C_7 Sedoheptulose 7-phosphate 165007 SUC Sucrose 5988 SUC_13C_1 Sucrose 5988 SUC_13C_2 Sucrose 5988 SUC_13C_3 Sucrose 5988 SUC_13C_4 Sucrose 5988 GDP GDP 8977 GDP_13C_1 GDP 8977 GDP_13C_2 GDP 8977 GDP_13C_3 GDP 8977 GDP_13C_4 GDP 8977 GDP_13C_5 GDP 8977 GMP GMP 6804 GMP_13C_1 GMP 6804 GMP_13C_2 GMP 6804 GMP_13C_3 GMP 6804 GMP_13C_4 GMP 6804 GMP_13C_5 GMP 6804 GTP GTP 6830 GTP_13C_1 GTP 6830 GTP_13C_2 GTP 6830 GTP_13C_3 GTP 6830 GTP_13C_4 GTP 6830 GTP_13C_5 GTP 6830 CDP CDP 6132 CMP CMP 6131 CTP CTP 6176 TDP TDP 164628 TMP TMP 9700 TTP TTP 64968 UDP UDP 6031 UMP UMP 6030 UTP UTP 6133 METABOLITES_END #END