#METABOLOMICS WORKBENCH araskind_20150313_9717281_mwtab.txt DATATRACK_ID:218 STUDY_ID:ST000144 ANALYSIS_ID:AN000228 PROJECT_ID:PR000129 VERSION 1 CREATED_ON 01-15-2019 #PROJECT PR:PROJECT_TITLE Metabolic effects of Noxa PR:PROJECT_SUMMARY labeled glutamine metabolomics on Noxa expressing cells PR:INSTITUTE University of Minnesota PR:DEPARTMENT Masonic Cancer Center PR:LABORATORY Kelekar Lab PR:LAST_NAME Kelekar PR:FIRST_NAME Ameeta PR:ADDRESS 420 Delaware Street SE,Minneapolis, MN 55455 PR:EMAIL ameeta@umn.edu PR:PHONE 612-626-2358 PR:DOI http://dx.doi.org/10.21228/M85C7W #STUDY ST:STUDY_TITLE Primary T Cell Baseline (Donor 5) - II ST:STUDY_TYPE Cell labeling ST:STUDY_SUMMARY Labeling of cells was carried out in triplicate with each unstimulated sample ST:STUDY_SUMMARY containing 20e6 cells and stimulated cells containing 12.8e6 cells. Cells were ST:STUDY_SUMMARY deprived of glucose or glutamine for 1 h then resuspended in 10mM [13C1,2] ST:STUDY_SUMMARY D-glucose labeled medium. At this time cells were also activated with 1 ug/ml ST:STUDY_SUMMARY anti-CD3 and anti-CD28. Cells were labeled (and activated) for 12 h when 1 ml ST:STUDY_SUMMARY of spent medium was collected and cells were resuspended in 200 ul ice cold ST:STUDY_SUMMARY methanol. All samples were immediately stored in -80°C. 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@umich.edu ST:PHONE - #SUBJECT SU:SUBJECT_TYPE Human cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:SPECIES_GROUP Human #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS SU0004444 S00015393 Label:Glucose | Stimulated:N | Donor:5 SUBJECT_SAMPLE_FACTORS SU0004445 S00015394 Label:Glucose | Stimulated:N | Donor:5 SUBJECT_SAMPLE_FACTORS SU0004446 S00015395 Label:Glucose | Stimulated:N | Donor:5 SUBJECT_SAMPLE_FACTORS SU0004450 S00015405 Label:Glucose | Stimulated:N | Donor:5 SUBJECT_SAMPLE_FACTORS SU0004451 S00015406 Label:Glucose | Stimulated:N | Donor:5 SUBJECT_SAMPLE_FACTORS SU0004452 S00015407 Label:Glucose | Stimulated:N | Donor:5 SUBJECT_SAMPLE_FACTORS SU0004447 S00015396 Label:Glucose | Stimulated:Y | Donor:5 SUBJECT_SAMPLE_FACTORS SU0004448 S00015397 Label:Glucose | Stimulated:Y | Donor:5 SUBJECT_SAMPLE_FACTORS SU0004449 S00015398 Label:Glucose | Stimulated:Y | Donor:5 SUBJECT_SAMPLE_FACTORS SU0004453 S00015408 Label:Glucose | Stimulated:Y | Donor:5 SUBJECT_SAMPLE_FACTORS SU0004454 S00015409 Label:Glucose | Stimulated:Y | Donor:5 SUBJECT_SAMPLE_FACTORS SU0004455 S00015410 Label:Glucose | Stimulated:Y | Donor:5 SUBJECT_SAMPLE_FACTORS SU0004459 S00015420 Label:Glutamine | Stimulated:N | Donor:6 SUBJECT_SAMPLE_FACTORS SU0004460 S00015421 Label:Glutamine | Stimulated:N | Donor:6 SUBJECT_SAMPLE_FACTORS SU0004461 S00015422 Label:Glutamine | Stimulated:N | Donor:6 SUBJECT_SAMPLE_FACTORS SU0004465 S00015432 Label:Glutamine | Stimulated:N | Donor:6 SUBJECT_SAMPLE_FACTORS SU0004466 S00015433 Label:Glutamine | Stimulated:N | Donor:6 SUBJECT_SAMPLE_FACTORS SU0004467 S00015434 Label:Glutamine | Stimulated:N | Donor:6 SUBJECT_SAMPLE_FACTORS SU0004462 S00015423 Label:Glutamine | Stimulated:Y | Donor:6 SUBJECT_SAMPLE_FACTORS SU0004463 S00015424 Label:Glutamine | Stimulated:Y | Donor:6 SUBJECT_SAMPLE_FACTORS SU0004464 S00015425 Label:Glutamine | Stimulated:Y | Donor:6 SUBJECT_SAMPLE_FACTORS SU0004468 S00015435 Label:Glutamine | Stimulated:Y | Donor:6 SUBJECT_SAMPLE_FACTORS SU0004469 S00015436 Label:Glutamine | Stimulated:Y | Donor:6 SUBJECT_SAMPLE_FACTORS SU0004470 S00015437 Label:Glutamine | Stimulated:Y | Donor:6 #COLLECTION CO:SAMPLE_TYPE Cells CO:COLLECTION_SUMMARY - #TREATMENT TR:TREATMENT_SUMMARY - #SAMPLEPREP SP:SAMPLEPREP_PROTOCOL_FILENAME Fluxomics_analysis_protocol-2015-03-11.pdf SP:SAMPLEPREP_SUMMARY - #CHROMATOGRAPHY CH:METHODS_ID AQM010 CH:METHODS_FILENAME QTOF-002-HILIC-35min-1mm-No_Insert.m.zip CH:INSTRUMENT_NAME Agilent 1260 CH:COLUMN_NAME Phenomenex Luna NH2 (150 x 1mm, 3um) CH:CHROMATOGRAPHY_TYPE HILIC #ANALYSIS AN:LABORATORY_NAME MRC2 (University of Michigan) AN:ANALYSIS_TYPE MS AN:ACQUISITION_PARAMETERS_FILE QTOF-002-HILIC-35min-1mm-No_Insert.m.zip AN:PROCESSING_PARAMETERS_FILE EX00328-MassHunterQuant-DataAnalysis-Method.m.zip #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Agilent 6520 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Area MS_METABOLITE_DATA_START Samples S00015393 S00015394 S00015395 S00015405 S00015406 S00015407 S00015396 S00015397 S00015398 S00015408 S00015409 S00015410 S00015420 S00015421 S00015422 S00015432 S00015433 S00015434 S00015423 S00015424 S00015425 S00015435 S00015436 S00015437 Factors Label:Glucose | Stimulated:N | Donor:5 Label:Glucose | Stimulated:N | Donor:5 Label:Glucose | Stimulated:N | Donor:5 Label:Glucose | Stimulated:N | Donor:5 Label:Glucose | Stimulated:N | Donor:5 Label:Glucose | Stimulated:N | Donor:5 Label:Glucose | Stimulated:Y | Donor:5 Label:Glucose | Stimulated:Y | Donor:5 Label:Glucose | Stimulated:Y | Donor:5 Label:Glucose | Stimulated:Y | Donor:5 Label:Glucose | Stimulated:Y | Donor:5 Label:Glucose | Stimulated:Y | Donor:5 Label:Glutamine | Stimulated:N | Donor:6 Label:Glutamine | Stimulated:N | Donor:6 Label:Glutamine | Stimulated:N | Donor:6 Label:Glutamine | Stimulated:N | Donor:6 Label:Glutamine | Stimulated:N | Donor:6 Label:Glutamine | Stimulated:N | Donor:6 Label:Glutamine | Stimulated:Y | Donor:6 Label:Glutamine | Stimulated:Y | Donor:6 Label:Glutamine | Stimulated:Y | Donor:6 Label:Glutamine | Stimulated:Y | Donor:6 Label:Glutamine | Stimulated:Y | Donor:6 Label:Glutamine | Stimulated:Y | Donor:6 2 or 3-phosphoglycerate_13C_1 2 or 3-phosphoglycerate_13C_2 2 or 3-phosphoglycerate_13C_3 2 or 3-phosphoglycerate_2PG/3PG 520.2473 156.6236 500.5922 406.5225 274.1281 1962.4245 3560.5478 2169.7083 11297.3698 912.1152 522.0921 1598.3365 309.4206 285.5906 217.3029 575.6798 809.4515 3468.9638 1118.5003 1973.9282 352.5373 1011.3676 1025.3615 3-Glycerophosphate 9257.0881 5585.9210 5161.4318 2078.6940 9117.4652 4409.2451 6867.3774 8450.6865 1380.7485 11826.7552 6394.4276 6404.3191 7720.4090 8477.6870 4665.8066 2014.0925 1721.8011 2445.8054 12896.1837 10653.8079 10544.4444 1653.6038 2036.2592 1390.4625 3-Glycerophosphate_13C_1 3-Glycerophosphate_13C_2 1239.5110 694.6089 3-Glycerophosphate_13C_3 3-phosphoglyceraldehyde 1.1158 0.6663 0.7688 0.7134 1.5280 0.9308 0.8736 1.1296 1.8742 2.5034 1.0969 0.8637 1.2208 1.4461 1.0388 0.8135 0.7761 0.9786 1.2074 1.0537 1.2242 1.5591 1.2740 0.9986 3-phosphoglyceraldehyde_13C_1 3-phosphoglyceraldehyde_13C_2 3-phosphoglyceraldehyde_13C_3 6-Phosphogluconate 280.4813 517.8916 163.5948 672.2818 1127.6382 853.2031 3337.1546 4471.2667 1094.6333 12232.7292 549.1487 1897.7132 220.4791 3478.5566 3258.7604 2575.6012 769.2861 1775.7039 6-Phosphogluconate_13C_1 6-Phosphogluconate_13C_2 2434.0336 6-Phosphogluconate_13C_3 6-Phosphogluconate_13C_4 6-Phosphogluconate_13C_5 6-Phosphogluconate_13C_6 Acetyl-CoA 4146.7584 2807.7271 3142.1115 3722.0427 8502.2508 4719.5805 1125.5573 2778.2737 1965.0704 3928.8967 3074.6823 3886.4126 8189.2586 8308.9414 5518.2850 3218.9985 2125.0997 3970.8764 7714.9438 3965.5687 8047.4543 406.0211 2993.8002 Acetyl-CoA_13C_1 1365.0481 78.3578 Acetyl-CoA_13C_2 395.7931 202.1713 771.0080 1694.4326 Adenosine diphosphate 27231.0320 12509.7825 17506.6537 16543.5059 39433.1022 26818.0985 18011.1283 28062.1874 39777.3921 65367.4632 29054.5864 26131.5226 31149.2295 66039.5498 32041.2310 30642.0174 20358.5507 27746.6064 48393.2458 27668.9460 55813.9741 82037.5393 37727.9635 1238.4428 Adenosine diphosphate_13C_1 655.2011 40.5575 16.6653 1475.4720 3901.5851 3559.9274 1885.4194 4832.7923 266.2467 5098.3316 Adenosine diphosphate_13C_2 1587.3588 3105.5677 5227.6873 Adenosine diphosphate_13C_3 Adenosine diphosphate_13C_4 1372.8874 2812.9238 2210.8059 Adenosine diphosphate_13C_5 Adenosine monophosphate 15727.9889 9586.0364 11543.7799 12065.4296 32144.4586 21542.1397 8865.4766 9041.5798 16165.6171 21217.7116 12422.1068 13422.0767 25253.2976 28587.5521 20597.8130 18866.6102 19051.2368 22821.1120 17875.5344 13317.8751 16933.0758 18516.8594 13523.3264 17321.2263 Adenosine monophosphate_13C_1 539.8865 312.3445 410.6910 43.3285 966.7056 833.3860 4569.9267 79.9375 Adenosine monophosphate_13C_2 830.1598 1051.1987 Adenosine monophosphate_13C_3 Adenosine monophosphate_13C_4 Adenosine monophosphate_13C_5 Adenosine triphosphate 47429.0704 18660.6420 33718.7746 25750.4570 55026.5125 40751.4356 36249.4576 53986.6554 83128.7243 136327.6490 56480.3308 51122.4680 29302.8542 141375.7248 58476.4193 58210.6847 18930.8909 35689.8126 110861.9153 54938.9868 146483.2669 224745.5633 47495.9562 42847.6706 Adenosine triphosphate_13C_1 1062.5659 2168.4397 5839.6553 7315.2952 5447.8412 194.4782 219.0360 Adenosine triphosphate_13C_2 5403.1759 8525.6571 14948.2676 1635.5593 2391.1212 1834.6551 Adenosine triphosphate_13C_3 1630.7953 64.2168 395.5425 Adenosine triphosphate_13C_4 3400.0410 7148.1534 9811.3989 6024.0709 1346.0349 1474.5406 295.7082 Adenosine triphosphate_13C_5 Aspartate 1228252.9070 849403.6983 858280.4639 525817.0581 1369716.4110 826732.6373 366034.4826 432185.3946 785512.9487 610811.5484 254657.0420 332102.0146 2191827.7530 2578365.0380 1955523.7690 1577495.6620 1386348.1670 1806312.4570 533776.9960 429127.8837 499038.9496 544531.0913 451052.1668 535241.9094 Aspartate_13C_1 380562.6535 248158.0641 256821.8664 138940.6326 381923.3198 232951.5435 92448.5320 104233.6783 207864.0596 173310.9881 73944.1931 99280.1237 297588.9196 382326.4109 290837.3083 548504.6332 518468.8293 660772.5530 55667.3055 41292.4866 50353.2657 257499.9277 210253.0102 256083.1709 Aspartate_13C_2 321136.2198 220771.6262 218683.1454 112708.5778 304257.4179 185727.6769 122229.1413 147474.4660 256212.0683 180081.2980 69887.9943 100394.0495 211651.0207 262258.6431 190182.8485 430484.0078 407656.0394 534003.9866 94859.9063 81001.6584 87820.7597 419913.5277 321929.4975 404015.4285 Aspartate_13C_3 113809.0901 71110.4098 77959.8014 34526.7999 97417.3074 58637.3990 50968.9972 66156.9762 104562.5034 75322.5896 32972.9935 41149.0040 45874.1150 53604.0133 40811.1511 147746.6134 144419.4040 190519.0692 25945.0239 23148.8750 28271.3423 227750.5704 188063.8332 212634.9595 Aspartate_13C_4 12471.8606 8008.2125 8617.4351 3178.2508 9962.9186 4322.9653 10835.9342 10624.4206 18231.7796 12228.4416 5547.7903 5852.7974 216908.7999 261596.9458 200537.7663 449629.5544 417264.8940 533694.2186 128923.0182 112002.9883 128963.4844 618702.1620 456294.5399 572248.0199 Citrate or Isocitrate 223537.0988 112679.8539 180944.9815 101359.8211 274701.2359 170601.7532 658467.0393 827575.5229 1559123.0170 1215019.4850 589091.1274 536800.9254 176726.3304 483282.7441 292826.5712 110705.5870 56850.7706 102106.2830 856347.4428 583539.3386 872495.9074 247608.4301 168491.7280 109355.2378 Citrate or Isocitrate_13C_1 54515.5626 26399.8262 44075.6056 20952.2474 61500.0030 40624.0626 121684.0936 167409.2383 299403.1495 251383.3001 123037.0263 122938.4681 19359.8350 58207.1180 36979.1829 22293.4435 9928.6131 20456.7604 233169.8016 160662.5699 254459.9073 98198.8221 71952.9443 43929.4670 Citrate or Isocitrate_13C_2 79547.8292 39726.2469 60375.1439 28078.0529 78120.9693 49526.3217 371303.5493 492298.7135 904409.7188 376368.6000 177419.4027 170773.8348 14621.0698 39458.5911 20460.5771 20437.7329 6490.6297 14897.0819 227718.9328 158077.3666 254371.3708 168195.5243 108368.8341 68308.2964 Citrate or Isocitrate_13C_3 26878.9446 13424.0961 20075.8164 9557.3883 24513.0675 15651.3645 93310.2431 119736.5998 232708.4477 106540.5651 57506.1484 54068.6532 3243.0733 15271.1307 6637.7273 9055.5295 3422.4874 7427.4813 138206.4793 101859.9278 151882.5582 161035.1917 116156.6514 70511.8256 Citrate or Isocitrate_13C_4 14970.9422 8564.5343 9949.3493 7571.1724 20947.5941 10104.1098 64039.4641 88348.9045 147171.5598 70423.1177 29871.3007 24665.3352 14068.5396 32688.3530 21753.4155 14390.9626 8447.5634 15656.3649 277938.1691 201060.0959 333962.0382 259703.7827 173390.9125 121767.5707 Citrate or Isocitrate_13C_5 1549.1715 32.4383 1007.9518 1171.9829 3126.9224 1700.3361 17817.3959 22453.7448 49764.9990 14092.4754 7811.5627 7402.5962 5655.9525 2765.5193 1904.1205 302.3436 2298.4403 105419.4965 73411.4640 102187.5221 178158.9496 137624.6197 77603.5584 Citrate or Isocitrate_13C_6 1165.8867 69.6368 2225.2961 1019.9676 2158.7321 1940.5366 6209.6665 9692.3341 12522.2668 17960.3141 4322.8576 2580.0533 1153.7381 7150.4294 2375.5693 2415.0995 984.5009 2715.5753 14500.0813 14392.1531 15473.7614 85745.5867 64786.1191 38147.2431 Erythrose 4-phosphate 1.1308 0.6753 0.7792 0.7230 1.5486 0.9434 0.8854 1.1449 1.8996 2.5372 1.1117 0.8754 1.2373 1.4656 1.0528 0.8245 0.7866 0.9918 1.2237 1.0680 1.2408 1.5801 1.2912 1.0121 Erythrose 4-phosphate_13C_1 Erythrose 4-phosphate_13C_2 Erythrose 4-phosphate_13C_3 Erythrose 4-phosphate_13C_4 Fructose 1_6-bisphosphate Fructose 1_6-bisphosphate_13C_1 Fructose 1_6-bisphosphate_13C_2 Fructose 1_6-bisphosphate_13C_3 Fructose 1_6-bisphosphate_13C_4 Fructose 1_6-bisphosphate_13C_5 Fructose 1_6-bisphosphate_13C_6 Glucose 6-phosphate or fructose-6-phosphate 14739.0795 7187.9595 6678.2666 11159.9619 17793.7931 13357.9693 19943.4329 26309.9839 20448.2909 68453.6836 10009.6205 11367.8160 30368.5216 23945.3738 14452.2095 5596.8059 4849.3462 9063.1241 29668.0910 28428.4144 30355.5043 12164.8238 8740.4198 15770.4857 Glucose 6-phosphate or fructose-6-phosphate_13C_1 Glucose 6-phosphate or fructose-6-phosphate_13C_2 1296.4748 1325.6051 Glucose 6-phosphate or fructose-6-phosphate_13C_3 Glucose 6-phosphate or fructose-6-phosphate_13C_4 2.4919 2136.6804 4081.4824 1819.3134 Glucose 6-phosphate or fructose-6-phosphate_13C_5 Glucose 6-phosphate or fructose-6-phosphate_13C_6 1371.8999 4017.7515 Glutamate 2425000.8900 1608706.9210 1673541.8030 1466293.9480 3768297.2000 2261333.1460 1923044.2470 2296108.6350 4015162.0770 3284157.6860 1359734.3960 1699611.6480 3264493.1120 3590512.0110 2821152.4800 750248.4091 596395.2721 812290.4881 2615130.9240 2108334.8020 2471889.2880 424644.9312 331545.6058 358355.1496 Glutamate_13C_1 744249.3828 482486.3223 496699.0990 437675.6774 1151405.8120 691639.7792 381983.7819 448156.4112 799481.7796 913369.6305 392409.2160 485141.2159 496705.4656 577304.5365 439668.1413 275827.7815 238080.8583 321822.7016 484831.2850 412519.0452 479458.1903 308005.1626 236308.3484 269170.4070 Glutamate_13C_2 1000317.0110 645157.9637 657715.0535 524158.1144 1413384.5800 847434.6930 808071.6392 938996.9380 1656695.1330 1332567.4400 551553.2440 708228.3261 189974.8390 214732.6325 173361.3906 153934.9045 134459.4893 181451.7467 250201.5538 209874.3447 243150.5180 320038.1078 248781.9910 285298.9582 Glutamate_13C_3 294859.2919 180120.9353 194126.4346 141654.6604 376216.8427 236769.7402 274880.2912 317169.3122 580553.1675 437690.8983 186600.5517 232627.8447 280402.1632 326261.2420 252717.9193 192493.3265 171835.2417 225309.8844 541925.6527 465452.3197 538448.8622 496283.7039 377462.3415 429300.0380 Glutamate_13C_4 121582.6859 76405.5970 78009.8570 48570.2314 137487.5928 87529.2457 159357.7517 182789.4006 319458.1778 207839.1272 86614.6267 115172.5525 20535.4992 23236.1236 18330.7187 27136.5207 24496.6666 33050.9926 47164.9874 37803.2587 47391.9799 179562.8582 144032.1977 154768.5265 Glutamate_13C_5 20653.5291 12859.3781 12507.0486 8453.2626 23104.4208 12875.6334 41254.6660 44620.0842 75212.0672 45217.2596 20467.0554 23423.3332 371838.2527 412582.5507 324026.9966 267425.8288 227588.2082 310210.6815 1038395.4940 849210.1420 1008104.0180 1123928.8450 887931.8371 967346.0797 Lactate 325.8694 313.2902 372.5433 279.8665 471.8502 878.0161 2139.6020 2218.9262 4956.7903 5812.7730 2186.5403 2163.5213 605.6562 934.2862 666.2023 177.7168 214.9225 2912.3528 3044.7041 3893.8543 356.1230 Lactate_13C_1 Lactate_13C_2 Lactate_13C_3 Malate 87271.6679 53711.3660 58856.7533 39387.4852 119577.6000 70629.6162 250445.6363 302177.1177 587462.8416 183107.6283 87708.7056 112677.1454 82126.1697 130959.3042 93887.0325 71024.6588 61228.6930 81969.9065 223057.5718 164002.1660 211525.9337 78286.0310 62176.8999 61791.0541 Malate_13C_1 19978.6050 12937.9025 14175.8832 8881.3990 26235.8531 14576.7012 37081.1059 45447.3548 91292.5910 37960.7969 20227.7298 24210.3934 8981.6328 14755.9792 10922.1318 23394.1296 20139.2662 25272.7241 59509.9395 49471.1154 57337.6595 47584.9417 41875.7462 41279.9299 Malate_13C_2 21870.4129 13375.6375 16895.4263 8860.6316 26452.2239 14165.1457 60848.4733 71525.4558 140857.6264 39701.7747 21981.0793 27543.2304 8729.9876 14371.7281 11682.5848 19948.0005 19568.0266 24694.6904 73363.9922 62957.5262 80780.7548 94040.5067 82644.0784 78831.8092 Malate_13C_3 5420.1025 3416.4584 4098.2025 2016.6036 5710.6797 3462.9661 20100.3232 23368.2125 43819.9699 11236.7224 7541.6540 8787.3939 599.3753 1265.7326 1475.9634 5742.3591 6566.4279 6986.2576 22962.0685 18166.7347 21233.7685 68154.0128 58695.2896 56283.9551 Malate_13C_4 4414.5746 4824.0803 13401.2073 3501.3218 1445.2040 1378.1849 10015.8828 14579.1260 10360.0008 19234.5232 20000.9478 27446.9869 141482.9154 121992.6187 138801.7319 253459.6181 233242.6211 215846.1374 Malonyl-CoA Malonyl-CoA_13C_1 Malonyl-CoA_13C_2 Malonyl-CoA_13C_3 Nicotinamide Adenine Dinucleotide oxidized 28091.2254 17991.4186 17503.6803 19822.0906 48277.1323 28301.2671 11462.0401 11951.9949 19844.7456 35183.4426 14451.1954 17250.2491 68952.8093 83040.2241 58470.8686 34973.4210 30220.7262 41225.1301 62228.1235 50960.4283 58276.8284 41851.6806 26507.0002 39148.3829 Nicotinamide Adenine Dinucleotide oxidized_13C_1 8188.0104 5533.5828 6386.8402 6377.8978 15733.4486 9061.1611 2948.1760 4640.1799 9864.0969 8494.5733 4054.9503 4642.1177 810.0388 1670.8199 1265.4995 Nicotinamide Adenine Dinucleotide oxidized_13C_2 8930.8694 5913.9192 6147.0108 5480.0207 14395.9787 10025.0903 8065.2001 9454.2671 16428.5481 14325.1851 6816.1186 9052.5332 2003.1131 862.3789 1063.3598 Nicotinamide Adenine Dinucleotide oxidized_13C_3 3200.9027 2469.6324 1898.7808 1359.1458 3039.5576 2236.8335 2542.2323 2598.2239 4883.4057 2712.9243 750.2386 2128.2107 257.0037 1041.7319 540.2613 385.1475 382.4290 735.1020 Nicotinamide Adenine Dinucleotide oxidized_13C_4 2385.1558 2337.4263 2110.2133 2232.9902 4945.9689 3628.1746 7247.9959 7602.1286 13451.5467 12891.8000 5352.5586 5993.1412 13.5091 Nicotinamide Adenine Dinucleotide oxidized_13C_5 1002.3352 1108.9869 433.9818 Nicotinamide Adenine Dinucleotide reduced 14741.6904 9501.1740 10145.5208 9240.5821 26348.6132 13992.7449 7831.7505 8393.0390 14697.0120 23756.2884 11737.6108 12616.9300 28224.7585 38231.7417 28153.9130 16424.7623 13711.6300 20882.3016 44385.2432 36201.4777 43012.5096 25438.1692 24180.5836 27712.5343 Nicotinamide Adenine Dinucleotide reduced_13C_1 3913.4942 2541.2358 3976.8854 2228.1255 5912.6662 4845.6625 2116.8290 3314.1707 6153.5196 5559.2496 2844.7737 4051.3545 1887.7877 787.4220 943.0090 317.9733 740.7955 40.3453 Nicotinamide Adenine Dinucleotide reduced_13C_2 3685.9150 2889.1798 2806.8809 3635.4757 8408.3441 3450.4938 6280.0798 6744.9732 9133.5504 12219.9481 5202.2918 6558.8482 Nicotinamide Adenine Dinucleotide reduced_13C_3 15.2363 1284.0371 1386.8700 1018.1500 1895.5297 2258.1900 187.8660 602.5526 292.6547 446.8740 Nicotinamide Adenine Dinucleotide reduced_13C_4 768.0853 1338.0894 2884.5348 849.1604 5158.8274 6003.2817 11062.1349 8392.0104 4465.8327 4735.7510 Nicotinamide Adenine Dinucleotide reduced_13C_5 Phosphoenolpyruvate 1.1155 0.6662 0.7686 0.7132 1.5276 0.9306 0.8734 1.1294 1.8738 2.5028 1.0967 0.8635 1.2205 1.4457 1.0385 0.8133 0.7759 0.9783 1.2071 1.0535 1.2239 1.5587 1.2737 0.9984 Phosphoenolpyruvate_13C_1 Phosphoenolpyruvate_13C_2 Phosphoenolpyruvate_13C_3 Ribose-5-phosphate or xylulose 5-phosphate 539.8891 339.0030 520.6593 389.9685 1611.7342 698.7744 892.3071 471.9427 279.0973 1157.5562 269.1864 759.8978 1442.2631 462.4438 2213.2705 829.1995 221.0641 Ribose-5-phosphate or xylulose 5-phosphate_13C_1 Ribose-5-phosphate or xylulose 5-phosphate_13C_2 Ribose-5-phosphate or xylulose 5-phosphate_13C_3 Ribose-5-phosphate or xylulose 5-phosphate_13C_4 Ribose-5-phosphate or xylulose 5-phosphate_13C_5 Sedoheptulose 7-phosphate 392.6911 206.3900 244.4021 801.3709 1239.4650 2084.2464 5821.6423 1363.5051 1626.9569 324.2355 210.7765 176.9157 530.3044 4705.8641 5486.9164 5005.5787 589.5234 762.3865 Sedoheptulose 7-phosphate_13C_1 399.9779 Sedoheptulose 7-phosphate_13C_2 Sedoheptulose 7-phosphate_13C_3 Sedoheptulose 7-phosphate_13C_4 Sedoheptulose 7-phosphate_13C_5 Sedoheptulose 7-phosphate_13C_6 Sedoheptulose 7-phosphate_13C_7 Sucrose 2533.9504 2106.0815 2419.2458 1826.8495 2385.6482 2623.5806 1925.7676 961.8824 7230.1068 11619.1055 3450.4493 2786.6565 3682.9227 7798.6997 4931.5140 3620.2871 1991.4430 1644.5194 706.5836 904.1447 1401.8984 Sucrose_13C_1 168.4316 49.3717 254.0270 94.2176 990.2415 215.7258 610.1202 99.4079 279.3089 547.1069 252.9391 195.0367 453.5818 Sucrose_13C_2 Sucrose_13C_3 Sucrose_13C_4 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 or 3-phosphoglycerate_13C_1 724 C00597 2PG/3PG_13C_1 UM_Target_ID 2 or 3-phosphoglycerate_13C_2 724 C00597 2PG/3PG_13C_2 UM_Target_ID 2 or 3-phosphoglycerate_13C_3 724 C00597 2PG/3PG_13C_3 UM_Target_ID 2 or 3-phosphoglycerate_2PG/3PG 724 C00597 2PG/3PG UM_Target_ID 3-Glycerophosphate 754 GI_OH3P UM_Target_ID 3-Glycerophosphate_13C_1 754 GI_OH3P_13C_1 UM_Target_ID 3-Glycerophosphate_13C_2 754 GI_OH3P_13C_2 UM_Target_ID 3-Glycerophosphate_13C_3 754 GI_OH3P_13C_3 UM_Target_ID 3-phosphoglyceraldehyde 439168 C00118 G3P UM_Target_ID 3-phosphoglyceraldehyde_13C_1 439168 C00118 G3P_13C_1 UM_Target_ID 3-phosphoglyceraldehyde_13C_2 439168 C00118 G3P_13C_2 UM_Target_ID 3-phosphoglyceraldehyde_13C_3 439168 C00118 G3P_13C_3 UM_Target_ID 6-Phosphogluconate 91493 C00345 6PG UM_Target_ID 6-Phosphogluconate_13C_1 91493 C00345 6PG_13C_1 UM_Target_ID 6-Phosphogluconate_13C_2 91493 C00345 6PG_13C_2 UM_Target_ID 6-Phosphogluconate_13C_3 91493 C00345 6PG_13C_3 UM_Target_ID 6-Phosphogluconate_13C_4 91493 C00345 6PG_13C_4 UM_Target_ID 6-Phosphogluconate_13C_5 91493 C00345 6PG_13C_5 UM_Target_ID 6-Phosphogluconate_13C_6 91493 C00345 6PG_13C_6 UM_Target_ID Acetyl-CoA 444493 C00024 aCoA UM_Target_ID Acetyl-CoA_13C_1 444493 C00024 aCoA_13C_1 UM_Target_ID Acetyl-CoA_13C_2 444493 C00024 aCoA_13C_2 UM_Target_ID Adenosine diphosphate 6022 C00008 ADP UM_Target_ID Adenosine diphosphate_13C_1 6022 C00008 ADP_13C_1 UM_Target_ID Adenosine diphosphate_13C_2 6022 C00008 ADP_13C_2 UM_Target_ID Adenosine diphosphate_13C_3 6022 C00008 ADP_13C_3 UM_Target_ID Adenosine diphosphate_13C_4 6022 C00008 ADP_13C_4 UM_Target_ID Adenosine diphosphate_13C_5 6022 C00008 ADP_13C_5 UM_Target_ID Adenosine monophosphate 6083 C00020 AMP UM_Target_ID Adenosine monophosphate_13C_1 6083 C00020 AMP_13C_1 UM_Target_ID Adenosine monophosphate_13C_2 6083 C00020 AMP_13C_2 UM_Target_ID Adenosine monophosphate_13C_3 6083 C00020 AMP_13C_3 UM_Target_ID Adenosine monophosphate_13C_4 6083 C00020 AMP_13C_4 UM_Target_ID Adenosine monophosphate_13C_5 6083 C00020 AMP_13C_5 UM_Target_ID Adenosine triphosphate 5957 C00002 ATP UM_Target_ID Adenosine triphosphate_13C_1 5957 C00002 ATP_13C_1 UM_Target_ID Adenosine triphosphate_13C_2 5957 C00002 ATP_13C_2 UM_Target_ID Adenosine triphosphate_13C_3 5957 C00002 ATP_13C_3 UM_Target_ID Adenosine triphosphate_13C_4 5957 C00002 ATP_13C_4 UM_Target_ID Adenosine triphosphate_13C_5 5957 C00002 ATP_13C_5 UM_Target_ID Aspartate 5960 C00049 ASP UM_Target_ID Aspartate_13C_1 5960 C00049 ASP_13C_1 UM_Target_ID Aspartate_13C_2 5960 C00049 ASP_13C_2 UM_Target_ID Aspartate_13C_3 5960 C00049 ASP_13C_3 UM_Target_ID Aspartate_13C_4 5960 C00049 ASP_13C_4 UM_Target_ID Citrate or Isocitrate 311 C00158 CIT/ICIT UM_Target_ID Citrate or Isocitrate_13C_1 311 C00158 CIT/ICIT_13C_1 UM_Target_ID Citrate or Isocitrate_13C_2 311 C00158 CIT/ICIT_13C_2 UM_Target_ID Citrate or Isocitrate_13C_3 311 C00158 CIT/ICIT_13C_3 UM_Target_ID Citrate or Isocitrate_13C_4 311 C00158 CIT/ICIT_13C_4 UM_Target_ID Citrate or Isocitrate_13C_5 311 C00158 CIT/ICIT_13C_5 UM_Target_ID Citrate or Isocitrate_13C_6 311 C00158 CIT/ICIT_13C_6 UM_Target_ID Erythrose 4-phosphate 122357 C00279 E4P UM_Target_ID Erythrose 4-phosphate_13C_1 122357 C00279 E4P_13C_1 UM_Target_ID Erythrose 4-phosphate_13C_2 122357 C00279 E4P_13C_2 UM_Target_ID Erythrose 4-phosphate_13C_3 122357 C00279 E4P_13C_3 UM_Target_ID Erythrose 4-phosphate_13C_4 122357 C00279 E4P_13C_4 UM_Target_ID Fructose 1,6-bisphosphate 172313 C00354 FBP UM_Target_ID Fructose 1,6-bisphosphate_13C_1 172313 C00354 FBP_13C_1 UM_Target_ID Fructose 1,6-bisphosphate_13C_2 172313 C00354 FBP_13C_2 UM_Target_ID Fructose 1,6-bisphosphate_13C_3 172313 C00354 FBP_13C_3 UM_Target_ID Fructose 1,6-bisphosphate_13C_4 172313 C00354 FBP_13C_4 UM_Target_ID Fructose 1,6-bisphosphate_13C_5 172313 C00354 FBP_13C_5 UM_Target_ID Fructose 1,6-bisphosphate_13C_6 172313 C00354 FBP_13C_6 UM_Target_ID Glucose 6-phosphate or fructose-6-phosphate 5958 C00092 G6P/F6P UM_Target_ID Glucose 6-phosphate or fructose-6-phosphate_13C_1 5958 C00092 G6P/F6P_13C_1 UM_Target_ID Glucose 6-phosphate or fructose-6-phosphate_13C_2 5958 C00092 G6P/F6P_13C_2 UM_Target_ID Glucose 6-phosphate or fructose-6-phosphate_13C_3 5958 C00092 G6P/F6P_13C_3 UM_Target_ID Glucose 6-phosphate or fructose-6-phosphate_13C_4 5958 C00092 G6P/F6P_13C_4 UM_Target_ID Glucose 6-phosphate or fructose-6-phosphate_13C_5 5958 C00092 G6P/F6P_13C_5 UM_Target_ID Glucose 6-phosphate or fructose-6-phosphate_13C_6 5958 C00092 G6P/F6P_13C_6 UM_Target_ID Glutamate 611 GLU UM_Target_ID Glutamate_13C_1 611 GLU_13C_1 UM_Target_ID Glutamate_13C_2 611 GLU_13C_2 UM_Target_ID Glutamate_13C_3 611 GLU_13C_3 UM_Target_ID Glutamate_13C_4 611 GLU_13C_4 UM_Target_ID Glutamate_13C_5 611 GLU_13C_5 UM_Target_ID Lactate 107689 C00186 LAC UM_Target_ID Lactate_13C_1 107689 C00186 LAC_13C_1 UM_Target_ID Lactate_13C_2 107689 C00186 LAC_13C_2 UM_Target_ID Lactate_13C_3 107689 C00186 LAC_13C_3 UM_Target_ID Malate 222656 C00149 MAL UM_Target_ID Malate_13C_1 222656 C00149 MAL_13C_1 UM_Target_ID Malate_13C_2 222656 C00149 MAL_13C_2 UM_Target_ID Malate_13C_3 222656 C00149 MAL_13C_3 UM_Target_ID Malate_13C_4 222656 C00149 MAL_13C_4 UM_Target_ID Malonyl-CoA 644066 C00083 mCoA UM_Target_ID Malonyl-CoA_13C_1 644066 C00083 mCoA_13C_1 UM_Target_ID Malonyl-CoA_13C_2 644066 C00083 mCoA_13C_2 UM_Target_ID Malonyl-CoA_13C_3 644066 C00083 mCoA_13C_3 UM_Target_ID Nicotinamide Adenine Dinucleotide oxidized 10897651 C00003 NAD UM_Target_ID Nicotinamide Adenine Dinucleotide oxidized_13C_1 10897651 C00003 NAD_13C_1 UM_Target_ID Nicotinamide Adenine Dinucleotide oxidized_13C_2 10897651 C00003 NAD_13C_2 UM_Target_ID Nicotinamide Adenine Dinucleotide oxidized_13C_3 10897651 C00003 NAD_13C_3 UM_Target_ID Nicotinamide Adenine Dinucleotide oxidized_13C_4 10897651 C00003 NAD_13C_4 UM_Target_ID Nicotinamide Adenine Dinucleotide oxidized_13C_5 10897651 C00003 NAD_13C_5 UM_Target_ID Nicotinamide Adenine Dinucleotide reduced 439153 C00004 NADH UM_Target_ID Nicotinamide Adenine Dinucleotide reduced_13C_1 439153 C00004 NADH_13C_1 UM_Target_ID Nicotinamide Adenine Dinucleotide reduced_13C_2 439153 C00004 NADH_13C_2 UM_Target_ID Nicotinamide Adenine Dinucleotide reduced_13C_3 439153 C00004 NADH_13C_3 UM_Target_ID Nicotinamide Adenine Dinucleotide reduced_13C_4 439153 C00004 NADH_13C_4 UM_Target_ID Nicotinamide Adenine Dinucleotide reduced_13C_5 439153 C00004 NADH_13C_5 UM_Target_ID Phosphoenolpyruvate 1005 C00074 PEP UM_Target_ID Phosphoenolpyruvate_13C_1 1005 C00074 PEP_13C_1 UM_Target_ID Phosphoenolpyruvate_13C_2 1005 C00074 PEP_13C_2 UM_Target_ID Phosphoenolpyruvate_13C_3 1005 C00074 PEP_13C_3 UM_Target_ID Ribose-5-phosphate or xylulose 5-phosphate 77982 C00117 R5P/X5P UM_Target_ID Ribose-5-phosphate or xylulose 5-phosphate_13C_1 77982 C00117 R5P/X5P_13C_1 UM_Target_ID Ribose-5-phosphate or xylulose 5-phosphate_13C_2 77982 C00117 R5P/X5P_13C_2 UM_Target_ID Ribose-5-phosphate or xylulose 5-phosphate_13C_3 77982 C00117 R5P/X5P_13C_3 UM_Target_ID Ribose-5-phosphate or xylulose 5-phosphate_13C_4 77982 C00117 R5P/X5P_13C_4 UM_Target_ID Ribose-5-phosphate or xylulose 5-phosphate_13C_5 77982 C00117 R5P/X5P_13C_5 UM_Target_ID Sedoheptulose 7-phosphate 165007 C05382 S7P UM_Target_ID Sedoheptulose 7-phosphate_13C_1 165007 C05382 S7P_13C_1 UM_Target_ID Sedoheptulose 7-phosphate_13C_2 165007 C05382 S7P_13C_2 UM_Target_ID Sedoheptulose 7-phosphate_13C_3 165007 C05382 S7P_13C_3 UM_Target_ID Sedoheptulose 7-phosphate_13C_4 165007 C05382 S7P_13C_4 UM_Target_ID Sedoheptulose 7-phosphate_13C_5 165007 C05382 S7P_13C_5 UM_Target_ID Sedoheptulose 7-phosphate_13C_6 165007 C05382 S7P_13C_6 UM_Target_ID Sedoheptulose 7-phosphate_13C_7 165007 C05382 S7P_13C_7 UM_Target_ID Sucrose 5988 C00089 SUC UM_Target_ID Sucrose_13C_1 5988 C00089 SUC_13C_1 UM_Target_ID Sucrose_13C_2 5988 C00089 SUC_13C_2 UM_Target_ID Sucrose_13C_3 5988 C00089 SUC_13C_3 UM_Target_ID Sucrose_13C_4 5988 C00089 SUC_13C_4 UM_Target_ID METABOLITES_END #END