#METABOLOMICS WORKBENCH huntermoseley_20141002_9593121_mwtab.txt DATATRACK_ID:169 STUDY_ID:ST000076 ANALYSIS_ID:AN000122 PROJECT_ID:PR000073 VERSION 1 CREATED_ON 2016-09-17 #PROJECT PR:PROJECT_TITLE CESB Lung Cancer Project PR:PROJECT_TYPE MS/NMR PR:PROJECT_SUMMARY Influence of Microenvironmental Nutrient Availability on Systems Biochemistry PR:PROJECT_SUMMARY Lung Cancer Cells and Immuomodulation. This cell-based project aims to gain a PR:PROJECT_SUMMARY understanding of lung cancer metabolism and dysregulations as a function of key PR:PROJECT_SUMMARY factors that govern lung cancer cell development and its ability to evade PR:PROJECT_SUMMARY surveillance. The factors to be examined include the availability of key PR:PROJECT_SUMMARY crucial to cancer proliferation, survival, metastasis, and immunoregulation. PR:INSTITUTE University of Kentucky PR:DEPARTMENT Toxicology PR:LAST_NAME Fan PR:FIRST_NAME Teresa PR:ADDRESS - PR:EMAIL twmfan@gmail.com PR:PHONE - #STUDY ST:STUDY_TITLE A549 Cell Study ST:STUDY_TYPE tracer ST:STUDY_SUMMARY 13C-Glu and 13C/15N-Gln SIRM study of A549 cells ST:INSTITUTE University of Kentucky ST:DEPARTMENT School of Medicine ST:LAST_NAME Yan ST:FIRST_NAME Jun ST:ADDRESS - ST:EMAIL jun.yan@louisville.edu ST:PHONE - ST:NUM_GROUPS 3 ST:TOTAL_SUBJECTS 6 #SUBJECT SU:SUBJECT_TYPE cell culture SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENOTYPE_STRAIN A549 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 13C/15N-Gln-plate-1 13C/15N-Gln-plate-1-cells Labeling:13C/15N-Gln dry_weight(g)=0.0012; polar extract wet_weight(g)=0.3749; cells wet_weight(g)=1.5829; protocol.BCA_protein(mg)=0.7276 SUBJECT_SAMPLE_FACTORS 13C/15N-Gln-plate-2 13C/15N-Gln-plate-2-cells Labeling:13C/15N-Gln dry_weight(g)=0.0010; polar extract wet_weight(g)=0.4441; cells wet_weight(g)=1.7275; protocol.BCA_protein(mg)=0.7277 SUBJECT_SAMPLE_FACTORS 13C-Glc-plate-1 13C-Glc-plate-1-cells Labeling:13C-Glc dry_weight(g)=0.0016; polar extract wet_weight(g)=0.3775; cells wet_weight(g)=1.7160; protocol.BCA_protein(mg)=0.6682 SUBJECT_SAMPLE_FACTORS 13C-Glc-plate-2 13C-Glc-plate-2-cells Labeling:13C-Glc dry_weight(g)=0.0011; polar extract wet_weight(g)=0.3828; cells wet_weight(g)=1.7425; protocol.BCA_protein(mg)=0.7482 SUBJECT_SAMPLE_FACTORS unlabeled-plate-1 unlabeled-plate-1-cells Labeling:unlabeled dry_weight(g)=0.0015; polar extract wet_weight(g)=0.3794; cells wet_weight(g)=1.7205; protocol.BCA_protein(mg)=0.7713 SUBJECT_SAMPLE_FACTORS unlabeled-plate-2 unlabeled-plate-2-cells Labeling:unlabeled dry_weight(g)=0.0012; polar extract wet_weight(g)=0.4242; cells wet_weight(g)=1.7368; protocol.BCA_protein(mg)=0.6368 #COLLECTION CO:COLLECTION_SUMMARY cell_quench_collection CO:COLLECTION_PROTOCOL_FILENAME 14Jun17_Fan_Quench_cell_tissue_SOP.pdf CO:COLLECTION_PROTOCOL_COMMENTS Collection and quench of cells in tissue culture #TREATMENT TR:TREATMENT_SUMMARY 13C-Glc|13C/15N-Gln|unlabeled TR:TREATMENT_PROTOCOL_FILENAME 14Jun17Fan_Cell_Tracer_Ex_SOP.pdf TR:TREATMENT_PROTOCOL_COMMENTS Cell culture in 13C-Glc-labeled media | 13C/15N-Gln-labeled media | unlabeled TR:TREATMENT_PROTOCOL_COMMENTS for 24h #SAMPLEPREP SP:SAMPLEPREP_SUMMARY protein_extraction|polar_preparation|polar_extraction SP:SAMPLEPREP_PROTOCOL_FILENAME 14June20Fan_Prot_Quant_SOP.pdf|14Jun30Fan_Prep_Polar_SOP.pdf|14Jun30Fan_Extract_Polar_Lipid_Prot_SOP.pdf SP:SAMPLEPREP_PROTOCOL_COMMENTS Protein extraction and quantification|Preparation of polar samples for GCMS and SP:SAMPLEPREP_PROTOCOL_COMMENTS extraction from cells. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME - CH:COLUMN_NAME - #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME RCSIRM #MS MS:INSTRUMENT_NAME Thermo ITQ MS:INSTRUMENT_TYPE GC-ITQ MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:MS_COMMENTS GCMS Analytical Experiment with detection of compounds by comparison to MS:MS_COMMENTS Derivatization is done with MTBSTFA MS:MS_COMMENTS GCMS #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples 13C/15N-Gln-plate-1-cells 13C/15N-Gln-plate-2-cells 13C-Glc-plate-1-cells 13C-Glc-plate-2-cells unlabeled-plate-1-cells unlabeled-plate-2-cells Factors Labeling:13C/15N-Gln Labeling:13C/15N-Gln Labeling:13C-Glc Labeling:13C-Glc Labeling:unlabeled Labeling:unlabeled a-glycerol-3P_#1-13C0 5.6381 4.3162 3.6633 3.7374 5.6867 7.5690 a-glycerol-3P_#1-13C1 0.1086 0.2049 0.2605 a-glycerol-3P_#1-13C2 0.3555 0.2846 0.0150 0.0083 a-glycerol-3P_#1-13C3 0.0247 0.0115 2.8883 3.3588 0.0326 a-glycerol-3P_#1-ALL 5.6628 4.3277 6.9072 7.4894 5.9391 7.8378 a-glycerol-3P_#2-13C0 3.3782 2.4874 1.7134 1.9287 3.3985 3.8928 a-glycerol-3P_#2-13C1 0.2194 0.3197 2.4065 2.1490 0.0780 a-glycerol-3P_#2-13C2 0.4810 0.4831 0.0030 a-glycerol-3P_#2-13C3 0.0184 0.0086 1.2775 1.5900 0.0155 a-glycerol-3P_#2-ALL 3.6160 2.8157 5.8784 6.1508 3.4140 3.9738 a-ketoglutarate-13C0 0.0579 0.0319 0.3044 0.2826 0.2334 0.2226 a-ketoglutarate-13C1 0.0306 0.0284 0.0357 0.0370 0.0117 0.0351 a-ketoglutarate-13C2 0.0103 0.1087 0.1265 0.0378 a-ketoglutarate-13C3 0.1917 0.0437 0.0197 0.0180 0.0039 a-ketoglutarate-13C4 0.0377 0.0988 a-ketoglutarate-13C5 0.2393 0.3473 0.0328 0.0611 0.0556 0.0282 a-ketoglutarate-ALL 0.3655 0.6096 0.5253 0.5269 0.3565 0.3886 Ala-13C0 7.5849 8.3345 4.9156 5.2923 20.3722 29.6703 Ala-13C1 9.2961 10.0470 0.8289 0.7141 0.3173 0.5538 Ala-13C2 0.3278 0.4155 1.3464 1.2811 0.0972 Ala-13C3 0.3607 0.2873 18.8731 18.9995 0.0888 0.1684 Ala-13C4 3.5648 3.5510 Ala-ALL 17.5695 19.0844 25.9640 26.2870 20.8754 30.3925 Arg-13C0 0.8422 1.2351 1.3437 1.1500 1.2783 1.5028 Arg-13C1 0.3625 0.2758 0.3844 0.3457 0.4406 0.5969 Arg-13C2 0.0891 0.2278 0.2098 0.1751 0.1535 Arg-13C3 0.2432 0.1241 0.1421 0.2278 0.0227 0.1028 Arg-13C4 0.0051 0.0626 Arg-13C5 0.1620 0.0405 0.0419 0.1101 0.0861 0.0556 Arg-13C6 0.0910 0.0116 0.0061 0.0308 0.0126 Arg-ALL 1.7899 1.9201 1.9808 2.0741 2.0027 2.4242 ascorbate-13C0 0.0101 0.0096 ascorbate-13C1 ascorbate-13C2 0.0101 0.0179 ascorbate-13C3 0.0084 0.0021 ascorbate-13C4 0.0058 0.0076 ascorbate-13C5 ascorbate-13C6 0.0167 0.0151 ascorbate-ALL 0.0512 0.0524 Asn-13C0 0.5285 0.5881 2.5284 2.4317 2.7601 4.0296 Asn-13C1 0.1633 0.0779 0.1078 0.2998 0.1280 0.1751 Asn-13C2 0.2248 0.2524 0.4602 0.2999 0.0042 0.0330 Asn-13C3 0.1492 0.1931 0.2530 0.2401 0.0140 0.0051 Asn-13C4 0.2932 0.3109 0.0260 0.0486 0.0067 Asn-ALL 1.3591 1.4224 3.3754 3.3200 2.9064 4.2494 Asp-13C0 2.0616 2.2913 19.9970 19.2949 22.9800 30.8199 Asp-13C1 2.6364 2.7728 1.0171 1.1204 0.9795 0.9142 Asp-13C2 2.2423 1.9457 3.9829 4.1722 0.0225 0.0421 Asp-13C3 3.1378 3.0092 2.8509 2.3047 0.0485 0.1910 Asp-13C4 5.8824 5.4762 0.5131 0.5967 0.0248 Asp-13C5 8.1074 8.3444 Asp-ALL 24.0678 23.8396 28.3610 27.4888 24.0553 31.9672 bOHbutyrate-13C0 0.3131 0.4873 0.3366 0.3605 0.7232 0.6954 bOHbutyrate-13C1 0.6057 0.3123 0.3812 0.3316 0.1138 0.0522 bOHbutyrate-13C2 3.0677 2.4611 0.2243 0.3316 0.1274 0.4174 bOHbutyrate-13C3 0.3378 0.8505 0.0079 0.0455 bOHbutyrate-13C4 0.5332 0.4929 0.1220 0.1241 0.1167 0.1096 bOHbutyrate-ALL 4.8575 4.6042 1.0720 1.1479 1.1266 1.2746 citrate-13C0 0.8345 0.7657 1.6486 1.5805 6.6970 8.9177 citrate-13C1 0.2935 0.2940 0.2891 0.3071 0.0425 0.0705 citrate-13C2 0.6555 0.6676 3.6223 3.8905 0.1101 0.0368 citrate-13C3 0.6231 0.5446 0.3519 0.3343 0.0374 0.0708 citrate-13C4 2.2160 2.0567 0.9389 0.8815 0.0131 citrate-13C5 0.4956 0.4300 0.4477 0.3876 citrate-13C6 0.1037 0.0801 0.0216 0.2079 0.0063 citrate-ALL 5.2219 4.8389 7.3201 7.5894 6.8870 9.1151 Cys-13C0 45.9243 44.7853 78.4666 70.9076 37.3364 70.1489 Cys-13C1 1.2188 1.4609 2.5733 1.5832 1.0726 2.1076 Cys-13C2 2.3632 2.1528 2.9344 2.8834 1.9517 2.6274 Cys-13C3 0.1085 0.3383 0.7221 0.5185 0.5762 Cys-ALL 49.6148 48.7373 84.6964 75.8927 40.3607 75.4601 fumarate-13C0 2.4139 1.9950 3.6367 3.7938 4.1595 5.1996 fumarate-13C1 0.2922 0.1632 0.1992 0.2423 0.1879 0.2489 fumarate-13C2 0.3018 0.2813 0.3702 0.4119 0.0234 0.0944 fumarate-13C3 0.2311 0.2270 0.2022 0.2081 0.0325 fumarate-13C4 1.0496 1.0151 0.0128 0.0443 0.0164 fumarate-ALL 4.2886 3.6816 4.4211 4.7004 4.4196 5.5428 GAB-13C0 0.5254 0.5390 1.0360 1.1751 0.5033 1.1822 GAB-13C1 0.2748 0.1465 0.3649 0.2632 0.4574 0.4456 GAB-13C2 0.0865 0.2324 0.0990 0.1523 0.0329 0.1536 GAB-13C3 0.0207 0.0004 0.0596 0.0343 0.0024 0.0463 GAB-13C4 0.0403 0.0399 0.0289 0.0246 GAB-ALL 0.9478 0.9583 1.5885 1.6250 1.0206 1.8277 Gln-13C0 3.8817 2.7040 270.9717 274.4389 207.7840 388.2641 Gln-13C1 0.2725 0.2220 14.1812 19.4396 10.8634 17.2442 Gln-13C2 0.6315 0.3378 2.3705 1.6306 2.1025 3.5340 Gln-13C3 0.2811 0.1257 0.8927 0.1819 1.1662 Gln-13C4 0.1531 0.0949 0.0026 0.1133 0.1249 Gln-13C5 0.4656 0.3651 Gln-13C6 6.8758 1.7377 Gln-13C7 165.7912 108.2994 Gln-13C8 Gln-ALL 178.3525 113.8867 288.4187 295.6223 220.9318 410.3333 Glu-13C0 9.7520 9.2816 204.5796 194.2643 203.1924 308.4526 Glu-13C1 12.7591 14.2977 11.5662 12.0450 12.6628 12.6423 Glu-13C2 6.0038 5.6995 51.1380 49.3737 0.8440 0.5778 Glu-13C3 16.0723 14.6385 9.2971 6.8631 0.9930 2.0766 Glu-13C4 21.2418 22.3504 9.5962 9.5021 0.0492 Glu-13C5 55.0882 55.1850 3.4521 2.9138 Glu-13C6 99.5111 98.6269 Glu-ALL 220.4284 220.0796 289.6292 274.9619 217.6922 323.7985 Gly-13C0 31.9839 33.1385 53.8221 50.3145 40.7234 61.9207 Gly-13C1 1.7221 2.1518 2.1777 1.0923 0.5589 1.4831 Gly-13C2 0.1850 0.4578 3.5880 2.8402 0.4914 0.1330 Gly-13C3 Gly-ALL 33.8909 35.7480 59.5877 54.2470 41.7737 63.5368 His-13C0 9.2170 18.5303 57.4427 71.2428 14.6672 142.2010 His-13C1 1.7021 1.4262 7.9577 0.6876 17.4778 His-13C2 0.5313 0.7850 0.4382 3.3709 His-13C3 5.4019 0.7160 6.1630 8.0261 1.2098 His-13C4 1.0787 2.2165 13.0972 23.8246 2.9716 5.0679 His-13C5 0.5727 2.2915 5.8649 His-13C6 1.2571 His-ALL 18.0586 26.2413 78.5674 111.0513 28.7721 164.7466 Ile-13C0 14.5773 14.8020 26.0321 25.6002 20.7707 29.7590 Ile-13C1 4.5984 4.5285 1.5503 1.6615 1.0032 1.9208 Ile-13C2 0.3013 0.3821 0.0511 0.0825 0.2188 0.2147 Ile-13C3 0.0381 0.0957 0.0110 0.0575 0.0368 0.0101 Ile-13C4 0.0035 0.0017 0.0153 Ile-13C5 0.0219 0.0097 0.0156 0.0051 0.0091 0.0219 Ile-13C6 0.0413 0.0140 0.0060 0.0133 0.0048 0.0174 Ile-ALL 19.5819 19.8319 27.6661 27.4217 22.0435 31.9593 lactate-13C0 78.4028 76.2232 51.5609 41.2869 68.7335 104.6758 lactate-13C1 1.7946 0.7137 2.2187 2.9635 0.1958 1.5744 lactate-13C2 0.8057 0.6690 4.5766 5.4476 1.2781 1.1023 lactate-13C3 4.1800 3.5737 47.8403 59.6609 3.3329 4.2175 lactate-ALL 85.1831 81.1796 106.1965 109.3589 73.5403 111.5700 Leu-13C0 16.2708 16.4934 26.4824 25.4105 20.3341 30.9154 Leu-13C1 3.3325 3.6318 1.4726 1.6523 1.1647 1.6591 Leu-13C2 0.2188 0.2080 0.0326 0.0771 0.1343 Leu-13C3 0.0561 0.0835 0.0775 0.0508 0.0579 Leu-13C4 0.0110 0.0100 0.0086 Leu-13C5 0.0060 0.0164 0.0076 0.0312 0.0199 0.0286 Leu-13C6 0.0042 0.0038 0.0319 0.0086 0.0037 0.0113 Leu-ALL 19.8883 20.4370 28.0830 27.1960 21.6081 32.8067 Lys-13C0 2.4095 5.7578 9.5377 10.4701 6.0219 10.4640 Lys-13C1 0.5645 0.4781 1.4452 Lys-13C2 0.3433 0.6053 0.6253 0.4173 Lys-13C3 0.0269 0.0475 0.4515 0.9309 0.7094 Lys-13C4 0.0556 0.1517 0.0994 0.0178 0.1833 Lys-13C5 0.4770 0.2678 0.3095 0.0563 0.0688 Lys-13C6 0.1023 0.1224 0.0874 0.0048 0.2360 Lys-ALL 3.9790 6.9051 11.0976 11.5003 7.0264 13.0380 Malate-13C0 1.8165 1.6793 9.1848 9.5466 11.8733 14.8289 Malate-13C1 0.6143 0.7025 0.4925 0.6970 0.3602 0.6300 Malate-13C2 1.3926 1.2664 2.2883 1.9549 0.1094 Malate-13C3 1.2060 1.1062 1.1880 1.1666 0.0529 0.0558 Malate-13C4 5.3870 5.3281 0.1479 0.2528 0.0127 Malate-ALL 10.4163 10.0826 13.3015 13.6178 12.4085 15.5147 Met-13C0 3.5032 2.9560 4.7477 4.8980 3.2451 4.8538 Met-13C1 0.3502 0.4726 0.5627 0.4774 0.5460 0.7998 Met-13C2 0.2711 0.3038 0.1711 0.2436 0.1115 0.2421 Met-13C3 0.1402 0.0900 0.2093 0.1856 0.0954 0.1818 Met-13C4 0.0548 0.0468 0.0872 0.0682 0.0442 0.0672 Met-13C5 3.4775 2.9355 4.7107 4.8660 3.2264 4.8217 Met-ALL 7.7970 6.8047 10.4887 10.7387 7.2686 10.9665 Norleu-ALL OHPro-13C0 0.2571 0.2099 0.3117 0.3615 0.3777 0.5220 OHPro-13C1 0.0410 0.0251 0.0283 0.0452 0.0176 0.0485 OHPro-13C2 0.0358 0.0728 0.0646 0.0255 OHPro-13C3 0.0246 0.0308 0.0483 0.0267 0.0138 0.0114 OHPro-13C4 0.0283 0.0383 0.0375 0.0445 0.0020 0.0168 OHPro-13C5 0.0680 0.0721 0.0005 0.0067 OHPro-ALL 0.4546 0.4490 0.4909 0.5035 0.4177 0.5987 Orn-13C0 0.8690 1.1585 2.3123 2.0274 1.4002 2.8664 Orn-13C1 0.8049 0.4429 0.2866 0.2919 0.4879 0.3941 Orn-13C2 0.1686 0.3697 0.1823 0.3046 Orn-13C3 0.3563 0.4464 0.2389 0.0556 0.0065 Orn-13C4 0.1732 0.1725 0.0966 0.0488 Orn-13C5 0.0523 0.1370 Orn-ALL 2.0302 2.2164 3.0111 2.9171 2.2258 3.7509 Phe-13C0 10.7561 10.3950 15.6728 15.3449 12.5631 17.5605 Phe-13C1 1.3607 1.1140 1.3936 1.2411 1.0347 1.4616 Phe-13C2 0.0965 0.0812 0.1794 0.0045 0.1436 Phe-13C3 0.0537 0.0656 0.0471 0.0255 0.0813 0.1178 Phe-13C4 0.0170 0.0157 0.0770 0.0317 0.0340 0.0508 Phe-13C5 0.0624 0.0241 0.0073 0.1344 0.0587 0.1183 Phe-13C6 0.0806 0.1280 0.0527 0.1034 0.0824 Phe-13C7 0.0411 0.0637 0.0872 0.0969 0.0535 0.1199 Phe-13C8 0.0180 0.1086 0.0483 0.1492 0.0944 0.0022 Phe-13C9 0.0067 0.0908 0.0242 0.1670 0.3282 Phe-ALL 12.4928 12.0866 17.3575 17.2557 14.1946 19.9854 PO4-ALL Pro258-13C0 2.6359 2.9350 16.9484 16.4448 15.5870 23.2003 Pro258-13C1 0.8936 1.3817 0.9243 0.9831 0.5685 0.9147 Pro258-13C2 1.0873 1.1409 2.8328 2.8672 0.0694 0.0558 Pro258-13C3 1.1395 1.5704 0.8535 0.6750 0.0021 0.0378 Pro258-13C4 2.8236 3.1613 0.3802 0.3242 0.0147 0.0308 Pro258-13C5 5.3133 5.9836 0.8804 0.6855 0.0070 0.0382 Pro258-13C6 0.9852 1.0552 0.1312 0.1407 Pro258-13C7 0.3922 0.3658 0.2486 0.2012 0.1328 0.3191 Pro258-ALL 15.2705 17.5939 22.8196 21.9799 16.2489 24.2777 SeMet-ALL Ser-13C0 12.1091 12.6101 15.9760 16.4801 15.5225 21.9839 Ser-13C1 1.4829 1.5628 0.8641 0.4869 0.1976 0.3559 Ser-13C2 0.1757 0.2208 0.4036 0.1285 0.2060 Ser-13C3 0.0035 0.0622 2.2637 2.5419 Ser-13C4 0.1623 0.2775 Ser-ALL 13.7712 14.2350 19.3245 19.9124 15.8486 22.5457 Succinate-13C0 12.7507 6.2402 6.8750 6.0243 6.4413 12.6670 Succinate-13C1 0.6808 0.1848 0.4004 0.2108 0.2958 0.6618 Succinate-13C2 0.2041 0.1897 0.2521 0.2152 0.0505 0.0531 Succinate-13C3 0.0142 0.0775 0.0334 0.0232 0.0036 Succinate-13C4 0.4335 0.3871 0.0248 0.0460 0.0481 0.0599 Succinate-ALL 14.0833 7.0793 7.5858 6.5195 6.8357 13.4454 t-aconitate-13C0 0.0330 0.0402 0.0458 0.0522 0.1755 0.1830 t-aconitate-13C1 0.0170 0.0084 0.0086 0.0463 0.0096 0.0064 t-aconitate-13C2 0.0246 0.0219 0.1134 0.0783 0.0150 0.0314 t-aconitate-13C3 0.0178 0.0043 0.0029 0.0094 0.0182 t-aconitate-13C4 0.0425 0.0449 0.0340 0.0188 0.0139 0.0043 t-aconitate-13C5 0.0168 0.0123 0.0072 0.0252 0.0051 0.0034 t-aconitate-13C6 0.0029 0.0098 t-aconitate-ALL 0.1546 0.1418 0.2117 0.2303 0.2192 0.2466 Thr-13C0 45.3949 43.9071 64.3528 60.8463 50.0838 69.5645 Thr-13C1 0.4215 1.2730 2.0078 2.1568 0.9663 0.9717 Thr-13C2 0.3379 0.1690 0.6701 0.0585 0.9372 Thr-13C3 0.3369 0.3738 0.3593 0.2608 0.0719 Thr-13C4 Thr-ALL 46.4912 45.7229 67.0307 63.3625 51.3694 71.5453 Trp-13C0 0.9006 1.1208 2.7274 2.8808 1.4265 3.2066 Trp-13C1 0.1115 0.1524 0.3581 0.3949 0.2569 0.8368 Trp-13C10 0.1639 0.0635 Trp-13C11 0.0489 0.1009 Trp-13C2 0.0644 0.0212 0.1482 0.2792 0.0472 0.0846 Trp-13C3 0.0193 Trp-13C4 0.0593 0.0774 0.0083 0.0463 0.0218 Trp-13C5 0.0289 0.0028 0.0683 0.1182 0.0579 0.1490 Trp-13C6 0.1123 0.0882 0.1606 0.1382 0.0113 0.0750 Trp-13C7 0.1571 0.1897 0.1060 0.1381 0.0657 0.0525 Trp-13C8 0.1459 0.1479 0.7230 0.6248 0.3910 0.3952 Trp-13C9 0.1396 0.1893 0.0713 0.1007 0.4095 Trp-ALL 1.9324 2.1734 4.8357 5.0565 2.5708 5.3430 Tyr-13C0 11.8095 12.2551 17.9607 18.2114 14.6033 22.9608 Tyr-13C1 1.2532 1.2702 1.4299 1.3766 1.1251 1.7546 Tyr-13C2 0.0886 0.0432 0.0554 0.0353 0.1106 Tyr-13C3 0.0195 0.0064 0.0273 0.0715 0.1130 Tyr-13C4 0.0469 0.0207 0.0432 0.0392 Tyr-13C5 0.0335 0.0067 0.0014 0.0167 Tyr-13C6 0.0041 0.0409 Tyr-13C7 0.0048 0.0037 0.0035 0.0024 0.0016 0.0004 Tyr-13C8 0.0000 0.0002 0.0001 0.0000 0.0001 Tyr-13C9 0.0001 0.0001 0.0001 0.0004 0.0003 Tyr-ALL 13.2093 13.6326 19.4992 19.6504 15.8807 24.9807 Val-13C0 19.2798 19.8457 27.0074 28.2670 23.0331 32.7801 Val-13C1 1.6877 1.3594 0.4239 0.1411 0.1423 Val-13C2 0.1222 0.9126 0.2404 0.2527 0.3670 Val-13C3 0.2602 0.6765 0.1656 0.1293 0.0771 Val-13C4 0.0559 0.0196 0.0319 Val-13C5 0.0435 0.0017 0.0055 0.0156 0.0079 Val-ALL 21.3934 21.8816 28.4014 28.8392 23.4307 33.4064 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type a-glycerol-3P_#1-13C0 U_Kentucky_isotope a-glycerol-3P_#1-13C1 U_Kentucky_isotope a-glycerol-3P_#1-13C2 U_Kentucky_isotope a-glycerol-3P_#1-13C3 U_Kentucky_isotope a-glycerol-3P_#1-ALL U_Kentucky_isotope a-glycerol-3P_#2-13C0 U_Kentucky_isotope a-glycerol-3P_#2-13C1 U_Kentucky_isotope a-glycerol-3P_#2-13C2 U_Kentucky_isotope a-glycerol-3P_#2-13C3 U_Kentucky_isotope a-glycerol-3P_#2-ALL U_Kentucky_isotope a-ketoglutarate-13C0 U_Kentucky_isotope a-ketoglutarate-13C1 U_Kentucky_isotope a-ketoglutarate-13C2 U_Kentucky_isotope a-ketoglutarate-13C3 U_Kentucky_isotope a-ketoglutarate-13C4 U_Kentucky_isotope a-ketoglutarate-13C5 U_Kentucky_isotope a-ketoglutarate-ALL U_Kentucky_isotope Ala-13C0 U_Kentucky_isotope Ala-13C1 U_Kentucky_isotope Ala-13C2 U_Kentucky_isotope Ala-13C3 U_Kentucky_isotope Ala-13C4 U_Kentucky_isotope Ala-ALL U_Kentucky_isotope Arg-13C0 U_Kentucky_isotope Arg-13C1 U_Kentucky_isotope Arg-13C2 U_Kentucky_isotope Arg-13C3 U_Kentucky_isotope Arg-13C4 U_Kentucky_isotope Arg-13C5 U_Kentucky_isotope Arg-13C6 U_Kentucky_isotope Arg-ALL U_Kentucky_isotope ascorbate-13C0 U_Kentucky_isotope ascorbate-13C1 U_Kentucky_isotope ascorbate-13C2 U_Kentucky_isotope ascorbate-13C3 U_Kentucky_isotope ascorbate-13C4 U_Kentucky_isotope ascorbate-13C5 U_Kentucky_isotope ascorbate-13C6 U_Kentucky_isotope ascorbate-ALL U_Kentucky_isotope Asn-13C0 U_Kentucky_isotope Asn-13C1 U_Kentucky_isotope Asn-13C2 U_Kentucky_isotope Asn-13C3 U_Kentucky_isotope Asn-13C4 U_Kentucky_isotope Asn-ALL U_Kentucky_isotope Asp-13C0 U_Kentucky_isotope Asp-13C1 U_Kentucky_isotope Asp-13C2 U_Kentucky_isotope Asp-13C3 U_Kentucky_isotope Asp-13C4 U_Kentucky_isotope Asp-13C5 U_Kentucky_isotope Asp-ALL U_Kentucky_isotope bOHbutyrate-13C0 U_Kentucky_isotope bOHbutyrate-13C1 U_Kentucky_isotope bOHbutyrate-13C2 U_Kentucky_isotope bOHbutyrate-13C3 U_Kentucky_isotope bOHbutyrate-13C4 U_Kentucky_isotope bOHbutyrate-ALL U_Kentucky_isotope citrate-13C0 U_Kentucky_isotope citrate-13C1 U_Kentucky_isotope citrate-13C2 U_Kentucky_isotope citrate-13C3 U_Kentucky_isotope citrate-13C4 U_Kentucky_isotope citrate-13C5 U_Kentucky_isotope citrate-13C6 U_Kentucky_isotope citrate-ALL U_Kentucky_isotope Cys-13C0 U_Kentucky_isotope Cys-13C1 U_Kentucky_isotope Cys-13C2 U_Kentucky_isotope Cys-13C3 U_Kentucky_isotope Cys-ALL U_Kentucky_isotope fumarate-13C0 U_Kentucky_isotope fumarate-13C1 U_Kentucky_isotope fumarate-13C2 U_Kentucky_isotope fumarate-13C3 U_Kentucky_isotope fumarate-13C4 U_Kentucky_isotope fumarate-ALL U_Kentucky_isotope GAB-13C0 U_Kentucky_isotope GAB-13C1 U_Kentucky_isotope GAB-13C2 U_Kentucky_isotope GAB-13C3 U_Kentucky_isotope GAB-13C4 U_Kentucky_isotope GAB-ALL U_Kentucky_isotope Gln-13C0 U_Kentucky_isotope Gln-13C1 U_Kentucky_isotope Gln-13C2 U_Kentucky_isotope Gln-13C3 U_Kentucky_isotope Gln-13C4 U_Kentucky_isotope Gln-13C5 U_Kentucky_isotope Gln-13C6 U_Kentucky_isotope Gln-13C7 U_Kentucky_isotope Gln-13C8 U_Kentucky_isotope Gln-ALL U_Kentucky_isotope Glu-13C0 U_Kentucky_isotope Glu-13C1 U_Kentucky_isotope Glu-13C2 U_Kentucky_isotope Glu-13C3 U_Kentucky_isotope Glu-13C4 U_Kentucky_isotope Glu-13C5 U_Kentucky_isotope Glu-13C6 U_Kentucky_isotope Glu-ALL U_Kentucky_isotope Gly-13C0 U_Kentucky_isotope Gly-13C1 U_Kentucky_isotope Gly-13C2 U_Kentucky_isotope Gly-13C3 U_Kentucky_isotope Gly-ALL U_Kentucky_isotope His-13C0 U_Kentucky_isotope His-13C1 U_Kentucky_isotope His-13C2 U_Kentucky_isotope His-13C3 U_Kentucky_isotope His-13C4 U_Kentucky_isotope His-13C5 U_Kentucky_isotope His-13C6 U_Kentucky_isotope His-ALL U_Kentucky_isotope Ile-13C0 U_Kentucky_isotope Ile-13C1 U_Kentucky_isotope Ile-13C2 U_Kentucky_isotope Ile-13C3 U_Kentucky_isotope Ile-13C4 U_Kentucky_isotope Ile-13C5 U_Kentucky_isotope Ile-13C6 U_Kentucky_isotope Ile-ALL U_Kentucky_isotope lactate-13C0 U_Kentucky_isotope lactate-13C1 U_Kentucky_isotope lactate-13C2 U_Kentucky_isotope lactate-13C3 U_Kentucky_isotope lactate-ALL U_Kentucky_isotope Leu-13C0 U_Kentucky_isotope Leu-13C1 U_Kentucky_isotope Leu-13C2 U_Kentucky_isotope Leu-13C3 U_Kentucky_isotope Leu-13C4 U_Kentucky_isotope Leu-13C5 U_Kentucky_isotope Leu-13C6 U_Kentucky_isotope Leu-ALL U_Kentucky_isotope Lys-13C0 U_Kentucky_isotope Lys-13C1 U_Kentucky_isotope Lys-13C2 U_Kentucky_isotope Lys-13C3 U_Kentucky_isotope Lys-13C4 U_Kentucky_isotope Lys-13C5 U_Kentucky_isotope Lys-13C6 U_Kentucky_isotope Lys-ALL U_Kentucky_isotope Malate-13C0 U_Kentucky_isotope Malate-13C1 U_Kentucky_isotope Malate-13C2 U_Kentucky_isotope Malate-13C3 U_Kentucky_isotope Malate-13C4 U_Kentucky_isotope Malate-ALL U_Kentucky_isotope Met-13C0 U_Kentucky_isotope Met-13C1 U_Kentucky_isotope Met-13C2 U_Kentucky_isotope Met-13C3 U_Kentucky_isotope Met-13C4 U_Kentucky_isotope Met-13C5 U_Kentucky_isotope Met-ALL U_Kentucky_isotope Norleu-ALL U_Kentucky_isotope OHPro-13C0 U_Kentucky_isotope OHPro-13C1 U_Kentucky_isotope OHPro-13C2 U_Kentucky_isotope OHPro-13C3 U_Kentucky_isotope OHPro-13C4 U_Kentucky_isotope OHPro-13C5 U_Kentucky_isotope OHPro-ALL U_Kentucky_isotope Orn-13C0 U_Kentucky_isotope Orn-13C1 U_Kentucky_isotope Orn-13C2 U_Kentucky_isotope Orn-13C3 U_Kentucky_isotope Orn-13C4 U_Kentucky_isotope Orn-13C5 U_Kentucky_isotope Orn-ALL U_Kentucky_isotope Phe-13C0 U_Kentucky_isotope Phe-13C1 U_Kentucky_isotope Phe-13C2 U_Kentucky_isotope Phe-13C3 U_Kentucky_isotope Phe-13C4 U_Kentucky_isotope Phe-13C5 U_Kentucky_isotope Phe-13C6 U_Kentucky_isotope Phe-13C7 U_Kentucky_isotope Phe-13C8 U_Kentucky_isotope Phe-13C9 U_Kentucky_isotope Phe-ALL U_Kentucky_isotope PO4-ALL U_Kentucky_isotope Pro258-13C0 U_Kentucky_isotope Pro258-13C1 U_Kentucky_isotope Pro258-13C2 U_Kentucky_isotope Pro258-13C3 U_Kentucky_isotope Pro258-13C4 U_Kentucky_isotope Pro258-13C5 U_Kentucky_isotope Pro258-13C6 U_Kentucky_isotope Pro258-13C7 U_Kentucky_isotope Pro258-ALL U_Kentucky_isotope SeMet-ALL U_Kentucky_isotope Ser-13C0 U_Kentucky_isotope Ser-13C1 U_Kentucky_isotope Ser-13C2 U_Kentucky_isotope Ser-13C3 U_Kentucky_isotope Ser-13C4 U_Kentucky_isotope Ser-ALL U_Kentucky_isotope Succinate-13C0 U_Kentucky_isotope Succinate-13C1 U_Kentucky_isotope Succinate-13C2 U_Kentucky_isotope Succinate-13C3 U_Kentucky_isotope Succinate-13C4 U_Kentucky_isotope Succinate-ALL U_Kentucky_isotope t-aconitate-13C0 U_Kentucky_isotope t-aconitate-13C1 U_Kentucky_isotope t-aconitate-13C2 U_Kentucky_isotope t-aconitate-13C3 U_Kentucky_isotope t-aconitate-13C4 U_Kentucky_isotope t-aconitate-13C5 U_Kentucky_isotope t-aconitate-13C6 U_Kentucky_isotope t-aconitate-ALL U_Kentucky_isotope Thr-13C0 U_Kentucky_isotope Thr-13C1 U_Kentucky_isotope Thr-13C2 U_Kentucky_isotope Thr-13C3 U_Kentucky_isotope Thr-13C4 U_Kentucky_isotope Thr-ALL U_Kentucky_isotope Trp-13C0 U_Kentucky_isotope Trp-13C1 U_Kentucky_isotope Trp-13C10 U_Kentucky_isotope Trp-13C11 U_Kentucky_isotope Trp-13C2 U_Kentucky_isotope Trp-13C3 U_Kentucky_isotope Trp-13C4 U_Kentucky_isotope Trp-13C5 U_Kentucky_isotope Trp-13C6 U_Kentucky_isotope Trp-13C7 U_Kentucky_isotope Trp-13C8 U_Kentucky_isotope Trp-13C9 U_Kentucky_isotope Trp-ALL U_Kentucky_isotope Tyr-13C0 U_Kentucky_isotope Tyr-13C1 U_Kentucky_isotope Tyr-13C2 U_Kentucky_isotope Tyr-13C3 U_Kentucky_isotope Tyr-13C4 U_Kentucky_isotope Tyr-13C5 U_Kentucky_isotope Tyr-13C6 U_Kentucky_isotope Tyr-13C7 U_Kentucky_isotope Tyr-13C8 U_Kentucky_isotope Tyr-13C9 U_Kentucky_isotope Tyr-ALL U_Kentucky_isotope Val-13C0 U_Kentucky_isotope Val-13C1 U_Kentucky_isotope Val-13C2 U_Kentucky_isotope Val-13C3 U_Kentucky_isotope Val-13C4 U_Kentucky_isotope Val-13C5 U_Kentucky_isotope Val-ALL U_Kentucky_isotope METABOLITES_END #END