#METABOLOMICS WORKBENCH huntermoseley_20180912_182218 DATATRACK_ID:1505 STUDY_ID:ST001049 ANALYSIS_ID:AN001864 VERSION 1 CREATED_ON 02-08-2024 #PROJECT PR:PROJECT_TITLE P4HA1 knockdown in the breast cell line MDA231 PR:PROJECT_SUMMARY Determine the effect of knocking down P4HA1 in the MDA231 cell line (including PR:PROJECT_SUMMARY alterations to metabolic pathways). PR:INSTITUTE University of Kentucky PR:DEPARTMENT Markey Cancer Center PR:LAST_NAME Xu PR:FIRST_NAME Ren PR:ADDRESS BBSRC361, 741 South Limestone, Lexington, KY 40536, USA PR:EMAIL ren.xu2010@uky.edu PR:PHONE 000-000-0000 PR:DOI http://dx.doi.org/10.21228/M8T10P #STUDY ST:STUDY_TITLE P4HA1 knockdown in the breast cell line MDA231 (part I) ST:STUDY_TYPE isotope tracer ST:STUDY_SUMMARY Determine the effect of knocking down P4HA1 in the MDA231 cell line (including ST:STUDY_SUMMARY alterations to metabolic pathways). Control versus knockdown ST:INSTITUTE University of Kentucky ST:DEPARTMENT Markey Cancer Center ST:LAST_NAME Xiong ST:FIRST_NAME Gaofeng ST:ADDRESS BBSRC361, 741 South Limestone, Lexington, KY 40536, USA ST:EMAIL gaofeng.xiong@uky.edu ST:PHONE 000-000-0000 ST:SUBMIT_DATE 2018-09-12 #SUBJECT SU:SUBJECT_TYPE Animal 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 - 1_MDA231_12CGlc_shCTL_rep1-cells-polar_GCMS_A protocol.id:12CGlc_shCTL lineage_1=1_MDA231_12CGlc_shCTL_rep1; cell_type=MDA231; plate_with_media_weight=19.2778; plate_with_media_weight%units=g; protocol.id=12CGlc_shCTL; replicate=1; lineage_2=1_MDA231_12CGlc_shCTL_rep1-cells; cell_type=MDA231; protocol.id=cell_quench_collection; lineage_3=1_MDA231_12CGlc_shCTL_rep1-cells-polar_GCMS_A; protocol.id=['polar_extraction', 'GCMS_file_storage1']; replicate=1; replicate%type=analytical; sample_split_ratio=0.11677828270748629; type=polar; weight=0.19530000000000003; weight%units=g; lineage_4=1_MDA231_12CGlc_shCTL_rep1-cells-protein; dry_weight=0.00039999999999995595; dry_weight%units=g; protein_weight=0.3296; protein_weight%units=mg; protocol.id=protein_extraction; type=protein SUBJECT_SAMPLE_FACTORS - 4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_GCMS_A protocol.id:12CGlc_shP4HA1 lineage_1=4_MDA231_12CGlc_shP4HA1_rep1; cell_type=MDA231; plate_with_media_weight=19.3624; plate_with_media_weight%units=g; protocol.id=12CGlc_shP4HA1; replicate=1; lineage_2=4_MDA231_12CGlc_shP4HA1_rep1-cells; cell_type=MDA231; protocol.id=cell_quench_collection; lineage_3=4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_GCMS_A; protocol.id=['polar_extraction', 'GCMS_file_storage4']; replicate=1; replicate%type=analytical; sample_split_ratio=0.11863777089783266; type=polar; weight=0.19159999999999977; weight%units=g; lineage_4=4_MDA231_12CGlc_shP4HA1_rep1-cells-protein; dry_weight=0.000700000000000145; dry_weight%units=g; protein_weight=0.5268; protein_weight%units=mg; protocol.id=protein_extraction; type=protein SUBJECT_SAMPLE_FACTORS - 2_MDA231_13CGlc_shCTL_rep1-cells-polar_GCMS_A protocol.id:13CGlc_shCTL lineage_1=2_MDA231_13CGlc_shCTL_rep1; cell_type=MDA231; plate_with_media_weight=19.2007; plate_with_media_weight%units=g; protocol.id=13CGlc_shCTL; replicate=1; lineage_2=2_MDA231_13CGlc_shCTL_rep1-cells; cell_type=MDA231; protocol.id=cell_quench_collection; lineage_3=2_MDA231_13CGlc_shCTL_rep1-cells-polar_GCMS_A; protocol.id=['polar_extraction', 'GCMS_file_storage2']; replicate=1; replicate%type=analytical; sample_split_ratio=0.11709869489384735; type=polar; weight=0.1947000000000001; weight%units=g; lineage_4=2_MDA231_13CGlc_shCTL_rep1-cells-protein; dry_weight=0.00039999999999995595; dry_weight%units=g; protein_weight=0.2752; protein_weight%units=mg; protocol.id=protein_extraction; type=protein SUBJECT_SAMPLE_FACTORS - 3_MDA231_13CGlc_shCTL_rep2-cells-polar_GCMS_A protocol.id:13CGlc_shCTL lineage_1=3_MDA231_13CGlc_shCTL_rep2; cell_type=MDA231; plate_with_media_weight=19.2521; plate_with_media_weight%units=g; protocol.id=13CGlc_shCTL; replicate=2; lineage_2=3_MDA231_13CGlc_shCTL_rep2-cells; cell_type=MDA231; protocol.id=cell_quench_collection; lineage_3=3_MDA231_13CGlc_shCTL_rep2-cells-polar_GCMS_A; protocol.id=['polar_extraction', 'GCMS_file_storage3']; replicate=1; replicate%type=analytical; sample_split_ratio=0.1137763563136698; type=polar; weight=0.19209999999999994; weight%units=g; lineage_4=3_MDA231_13CGlc_shCTL_rep2-cells-protein; dry_weight=0.000500000000000167; dry_weight%units=g; protein_weight=0.35200000000000004; protein_weight%units=mg; protocol.id=protein_extraction; type=protein SUBJECT_SAMPLE_FACTORS - 5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_GCMS_A protocol.id:13CGlc_shP4HA1 lineage_1=5_MDA231_13CGlc_shP4HA1_rep1; cell_type=MDA231; plate_with_media_weight=19.0997; plate_with_media_weight%units=g; protocol.id=13CGlc_shP4HA1; replicate=1; lineage_2=5_MDA231_13CGlc_shP4HA1_rep1-cells; cell_type=MDA231; protocol.id=cell_quench_collection; lineage_3=5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_GCMS_A; protocol.id=['polar_extraction', 'GCMS_file_storage5']; replicate=1; replicate%type=analytical; sample_split_ratio=0.11954887218045103; type=polar; weight=0.19079999999999986; weight%units=g; lineage_4=5_MDA231_13CGlc_shP4HA1_rep1-cells-protein; dry_weight=0.0006999999999999229; dry_weight%units=g; protein_weight=0.48300000000000004; protein_weight%units=mg; protocol.id=protein_extraction; type=protein SUBJECT_SAMPLE_FACTORS - 6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_GCMS_A protocol.id:13CGlc_shP4HA1 lineage_1=6_MDA231_13CGlc_shP4HA1_rep2; cell_type=MDA231; plate_with_media_weight=19.595; plate_with_media_weight%units=g; protocol.id=13CGlc_shP4HA1; replicate=2; lineage_2=6_MDA231_13CGlc_shP4HA1_rep2-cells; cell_type=MDA231; protocol.id=cell_quench_collection; lineage_3=6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_GCMS_A; protocol.id=['polar_extraction', 'GCMS_file_storage6']; replicate=1; replicate%type=analytical; sample_split_ratio=0.11783557253790207; type=polar; weight=0.19119999999999981; weight%units=g; lineage_4=6_MDA231_13CGlc_shP4HA1_rep2-cells-protein; dry_weight=0.0005999999999999339; dry_weight%units=g; protein_weight=0.45480000000000004; protein_weight%units=mg; protocol.id=protein_extraction; type=protein #COLLECTION CO:COLLECTION_SUMMARY Collection and quench of cells in culture CO:COLLECTION_PROTOCOL_ID cell_quench_collection CO:COLLECTION_PROTOCOL_FILENAME 3A_Cells_Quench_Cell_Fan_20170412.pdf CO:SAMPLE_TYPE cultured cells #TREATMENT TR:TREATMENT_SUMMARY Cells grown in unlabeled glucose and infected with empty vector. Cells grown in TR:TREATMENT_SUMMARY unlabeled glucose and infected with shP4HA1 lentivirus. Cells grown in labeled TR:TREATMENT_SUMMARY glucose and infected with empty vector. Cells grown in labeled glucose and TR:TREATMENT_SUMMARY infected with shP4HA1 lentivirus. TR:TREATMENT_PROTOCOL_ID 12CGlc_shCTL 12CGlc_shP4HA1 13CGlc_shCTL 13CGlc_shP4HA1 #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Polar extraction from cells. Protein extraction and quantification. SP:SAMPLEPREP_PROTOCOL_ID polar_extraction protein_extraction SP:SAMPLEPREP_PROTOCOL_FILENAME 4B_Extract_Polar_Lipid_Prot_Fan_070417.pdf;4D_17Jun4_Fan_Prot_Quant.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Targeted GC CH:INSTRUMENT_NAME GC-EI-MS, Thermo ITQ CH:COLUMN_NAME SGE 0.15 mm i.d. x 50 m fused silica open-tubular column, coated with 0.25 μm CH:COLUMN_NAME BPX-5 (5% phenylmethyl- phenylsiloxane) CH:CHROMATOGRAPHY_TYPE GC #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo ITQ MS:INSTRUMENT_TYPE GC-ITQ MS:MS_TYPE EI MS:MS_COMMENTS GCMS Analytical Experiment with detection of compounds by comparison to MS:MS_COMMENTS standards. Derivitization is done with MTBSTFA MS:MS_COMMENTS (N-methyl-N-[tert-butyldimethylsilyl]trifluoroacetamide). MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area normalized MS_METABOLITE_DATA_START Samples 1_MDA231_12CGlc_shCTL_rep1-cells-polar_GCMS_A 4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_GCMS_A 2_MDA231_13CGlc_shCTL_rep1-cells-polar_GCMS_A 3_MDA231_13CGlc_shCTL_rep2-cells-polar_GCMS_A 5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_GCMS_A 6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_GCMS_A Factors protocol.id:12CGlc_shCTL protocol.id:12CGlc_shP4HA1 protocol.id:13CGlc_shCTL protocol.id:13CGlc_shCTL protocol.id:13CGlc_shP4HA1 protocol.id:13CGlc_shP4HA1 a-glycerol-3P_#1-13C0 241480.0893 510908.4968 77340.4582 70317.1999 171257.6467 200383.1636 a-glycerol-3P_#1-13C1 110421.8736 252329.2096 30716.8243 21368.8067 76263.3998 93587.1186 a-glycerol-3P_#1-13C2 42247.9265 74619.4931 18055.4990 10019.3303 51064.1010 59144.5296 a-glycerol-3P_#1-13C3 21007.5742 39822.7024 30181.7129 37538.3497 107841.0694 135101.8459 a-glycerol-3P_#1-ALL 1259.8021 561.2481 484.2949 381.5112 764.7579 a-glycerol-3P_#2-13C0 188422.2232 567462.8015 31475.8272 50607.2427 225842.4040 261971.4053 a-glycerol-3P_#2-13C1 47397.4727 285102.6308 58360.7613 71929.1788 122749.0494 407360.0207 a-glycerol-3P_#2-13C2 29586.6040 117616.1510 9282.6280 27629.4762 59305.5784 102421.0574 a-glycerol-3P_#2-13C3 12843.3615 32525.9570 53815.4624 58292.9622 109198.6204 196278.0399 a-glycerol-3P_#2-ALL 33918.7640 9786.9165 13103.2728 10178.3467 51067.6500 1503.8509 a-ketoglutarate-13C0 41044.3476 92542.9493 10629.4565 7023.4045 56633.9229 44487.5610 a-ketoglutarate-13C1 25997.8168 10219.2179 12330.7345 19092.1448 13145.1063 28398.4706 a-ketoglutarate-13C2 10144.0413 21670.9579 15235.5253 24006.8396 38495.4441 38208.6551 a-ketoglutarate-13C3 6453.7786 8417.6777 8045.0371 15253.1892 25465.2400 25218.8623 a-ketoglutarate-13C4 2354.5620 7138.3393 10003.6774 14150.2163 23974.2156 34188.3441 a-ketoglutarate-13C5 1007.6861 2688.0575 8195.6164 12469.3439 19148.9465 19790.9434 a-ketoglutarate-ALL Ala-13C0 506256.2385 911911.3525 229964.0738 249489.4393 338638.8627 378222.2302 Ala-13C1 144562.1471 220647.1729 82815.7729 731.5401 88341.3509 108559.5306 Ala-13C2 49187.2285 88169.3922 226327.9990 231567.6919 250380.2736 237994.2475 Ala-13C3 29775.4217 35468.3623 128311.1303 158092.0054 247372.4391 270082.3997 Ala-ALL 1921560.0115 2986793.5464 910702.0330 1021540.7756 1282036.4489 1365623.2413 aOHglutarate-13C0 217358.1004 425433.8418 130032.8909 103080.2148 224066.5749 185091.9077 aOHglutarate-13C1 85260.9611 146437.7989 45856.5992 52395.1118 103222.2329 85979.6173 aOHglutarate-13C2 40598.2513 75571.3632 66529.8859 61549.5846 125899.6556 105977.8235 aOHglutarate-13C3 7887.2727 22872.1312 23869.7184 28493.6152 69882.8393 47372.4240 aOHglutarate-13C4 1149.1631 5248.9643 23618.5183 24392.4681 71158.5921 58144.1836 aOHglutarate-13C5 2808.8858 4536.0756 13442.8866 18460.1865 42764.3910 33959.2648 aOHglutarate-ALL Arg-13C0 91674.1119 195448.0291 55141.7632 58697.8324 100129.3204 147249.0344 Arg-13C1 56791.4632 105513.7093 39876.3439 41304.4733 40446.8231 59320.8297 Arg-13C2 19696.8681 42608.0372 13810.0387 17556.1415 21142.8618 37154.2959 Arg-13C3 11902.8998 13414.8566 11474.9766 7693.2544 7687.8669 4893.6956 Arg-13C4 6818.5009 4100.6215 1068.0308 747.4318 946.4429 3918.3571 Arg-13C5 907.2728 2451.1270 359.8468 662.2681 2225.2979 4438.8286 Arg-13C6 2177.0791 1304.0145 984.4358 1570.9007 516.2112 1673.1976 Arg-ALL ascorbate-13C0 837.0382 219.0901 676.2654 262.2866 1175.0124 1232.1076 ascorbate-13C1 830.4745 412.9301 60.7511 603.7744 217.4697 1151.6178 ascorbate-13C2 326.5815 178.1603 549.7962 807.8409 1016.8838 605.3295 ascorbate-13C3 2570.1662 1038.1060 404.3076 398.6869 1241.3655 1176.4624 ascorbate-13C4 474.0935 483.1017 407.8124 620.6906 1557.7881 445.5758 ascorbate-13C5 436.3923 274.6513 189.3224 700.7594 326.0169 362.0824 ascorbate-13C6 569.3801 300.7752 322.2960 240.1387 218.1067 529.2798 ascorbate-ALL Asn-13C0 3660.4362 5125.7055 2526.1902 6059.1298 2428.4440 2892.2272 Asn-13C1 909.1581 1826.1351 4235.8968 1373.3214 628.4541 63.2958 Asn-13C2 741.3865 2167.1464 898.8426 1437.9085 795.1834 546.4312 Asn-13C3 327.1765 1680.9082 776.1166 844.7060 1002.9130 2150.4052 Asn-13C4 1489.1603 1306.7371 354.7239 825.9187 602.2725 516.8139 Asn-ALL Asp-13C0 328338.5001 662977.1889 183781.9035 177489.3056 212033.2667 261704.0957 Asp-13C1 121821.1649 247659.0709 79388.5166 73278.3264 94381.3065 129340.7018 Asp-13C2 56384.1670 110739.4636 88965.6203 90047.3942 106614.0673 159243.9909 Asp-13C3 14554.0678 22850.9062 62391.7450 64991.7866 118597.8156 133558.5134 Asp-13C4 5268.7195 9471.0687 43098.7371 34634.3142 65952.5017 98652.5913 Asp-ALL bOHbutyrate-13C0 25875.8973 69376.6916 42292.2912 42935.6436 51148.3694 58375.7337 bOHbutyrate-13C1 12941.3719 14894.0326 7253.6164 10759.4139 14900.3241 14843.7020 bOHbutyrate-13C2 6578.8628 5009.9516 3902.9482 6472.7909 3530.1915 6072.5500 bOHbutyrate-13C3 1773.4113 696.0356 1135.5445 1106.9306 905.7527 1641.3274 bOHbutyrate-13C4 4102.2152 2033.7864 1954.4264 3269.9327 2510.4591 2276.7442 bOHbutyrate-ALL 31300.9892 69376.6916 40416.7736 42935.6436 51148.3694 59059.8400 c-aconitate-13C0 59739.0000 140393.0000 11984.0000 17835.0000 23703.0000 25587.0000 c-aconitate-13C1 22854.0000 40231.0000 5779.0000 7899.0000 12518.0000 13804.0000 c-aconitate-13C2 17569.0000 25969.0000 16601.0000 25598.0000 51710.0000 62555.0000 c-aconitate-13C3 6092.0000 9405.0000 9745.0000 13232.0000 24899.0000 44723.0000 c-aconitate-13C4 4110.0000 4357.0000 12407.0000 11650.0000 28793.0000 41375.0000 c-aconitate-13C5 1075.0000 1955.0000 7616.0000 7392.0000 30277.0000 31748.0000 c-aconitate-13C6 668.0000 1679.0000 4631.0000 7847.0000 15229.0000 21640.0000 c-aconitate-ALL citrate-13C0 447818.1553 742279.2225 46259.1673 54409.9777 93276.6260 127212.4719 citrate-13C1 185865.8103 423232.0193 29350.4379 36846.6080 75602.4248 76864.4851 citrate-13C2 95407.2311 237560.5827 115023.5116 164651.2948 319095.7349 365323.1625 citrate-13C3 27887.0068 67544.9379 79992.3968 77095.1486 173343.5613 197486.9589 citrate-13C4 5851.5529 17449.1418 56266.2495 78929.8409 162124.3430 213216.9363 citrate-13C5 2743.5339 1315.8751 37479.1002 55003.6629 163460.7665 200711.0870 citrate-13C6 491.0578 1609.7388 20529.3700 34221.6607 105253.0191 106805.9398 citrate-ALL Cys-13C0 5393.7350 342.2313 2250.1632 3561.3895 2313.1114 2341.5436 Cys-13C1 20695.4939 13263.3326 12153.7413 7306.8117 23426.2399 14141.1240 Cys-13C2 6255.6329 7514.8605 2179.0713 7462.6535 3558.8257 4972.2929 Cys-13C3 5427.8774 13873.0845 3293.7559 2247.0617 3963.9464 2877.4934 Cys-ALL fumarate-13C0 1417820.0995 2189990.8093 768655.4320 801350.6226 1256424.5971 1439453.1966 fumarate-13C1 349281.5054 558901.8798 224047.7100 255329.0635 431082.0339 442333.6296 fumarate-13C2 143988.8343 248785.0324 274152.2857 309699.2452 520043.3487 607622.8153 fumarate-13C3 14219.4335 30871.8313 253554.4271 241918.7503 587811.8711 639296.0107 fumarate-13C4 7059.6142 6685.6655 104200.1189 108283.9148 307040.8709 313947.7822 fumarate-ALL 6822.9303 8690.5813 22784.6934 4313.6308 GAB-13C0 24520954.1717 24847481.8113 22887450.7976 22621280.0527 23486142.3172 25582698.6389 GAB-13C1 6737209.2261 6750793.8434 6366559.9006 6768386.6314 6606767.7402 7297032.3503 GAB-13C2 2781740.1992 2592108.4051 2368426.2441 2413574.8083 2378623.0892 2651836.2349 GAB-13C3 478326.0124 470624.7058 300958.4526 449824.9953 448547.7626 326857.4734 GAB-13C4 81868.0342 68326.0505 67710.4733 83565.3223 42648.6436 65372.9120 GAB-ALL 24520954.1717 24847481.8113 22887450.7976 22621280.0527 23486142.3172 25582698.6389 Gln-13C0 819633.7318 1196438.1782 473644.6009 569032.1626 1079084.7145 1615334.0859 Gln-13C1 291071.4283 464966.5134 154728.9629 233556.2621 408189.7388 605378.8319 Gln-13C2 140361.3541 200083.4568 74991.6688 88254.1649 199512.7893 268452.6991 Gln-13C3 38974.8272 53556.2599 13718.1923 19768.5340 45693.7988 34816.9574 Gln-13C4 5254.3444 6638.0419 840.2042 4792.4752 9530.0116 9108.7898 Gln-13C5 1809.6301 1541.5315 2080.7389 1609.1680 6523.5447 2655.7981 Gln-ALL 3585.8331 11191.6737 1749.4017 3434.8967 62.9755 Glu-13C0 344180.5329 354831.9239 374895.7807 429107.4270 352700.0589 290933.7430 Glu-13C1 129836.1826 133447.3194 168617.8388 200163.6478 166920.4879 108741.4669 Glu-13C2 51116.5133 39538.9829 60414.2704 78130.9487 85739.3864 55013.5751 Glu-13C3 11991.7417 13093.6508 876.5651 24597.5204 40599.1508 18848.9668 Glu-13C4 3741.6710 1634.0026 16040.2906 14279.1409 25707.4104 33405.7661 Glu-13C5 3413.3947 3440.6199 5468.3882 4625.7806 7269.6256 10400.1803 Glu-ALL Gly-13C0 1273360.2972 6922.8128 754692.6749 2143421.2043 1278618.9020 1504242.9388 Gly-13C1 265496.3016 372190.2731 167593.2965 426740.2636 223789.0212 312058.9431 Gly-13C2 96294.4610 168321.6642 92569.8732 194530.0506 115884.7519 126546.0577 Gly-ALL 4731677.9680 2206.8407 4563.1584 8064027.1095 4857880.5922 40538.9935 His-13C0 439.7217 10949.2798 954.5589 1244.6250 6662.6796 9912.6740 His-13C1 113.6866 7007.4614 4165.9708 947.8801 2731.4036 3653.4186 His-13C2 1525.3471 1266.5152 243.7802 1273.4771 2265.2365 5353.5556 His-13C3 2885.7624 3930.4647 1983.2254 His-13C4 2478.0716 2709.2667 715.6136 809.4700 385.7465 His-13C5 5640.7593 1961.2641 957.6038 2222.7689 3177.3453 4019.3214 His-13C6 882.9789 970.0854 632.4832 1368.2178 1141.2315 1323.2891 His-ALL Ile-13C0 626247.7861 715824.4211 377874.3114 441314.6673 579917.1507 641107.4429 Ile-13C1 145114.8948 185072.5728 98095.6581 142449.9791 139327.2125 179432.8693 Ile-13C2 74981.5745 74566.2119 37653.3073 49691.3089 70570.0695 61096.9737 Ile-13C3 17160.7306 7588.1876 22957.6970 14006.9516 23531.0089 9403.4540 Ile-13C4 6185.4388 3728.7375 8401.2824 7857.0457 4547.4463 2185.9732 Ile-13C5 5825.2726 2297.6757 7224.1092 876.3938 4592.4190 10757.8205 Ile-13C6 4520.5992 6989.2714 6204.8350 3856.8098 2611.4054 1576.6061 Ile-ALL 626247.7861 715824.4211 378784.8723 441314.6673 579917.1507 641107.4429 Isocitrate-13C0 279959.7713 564387.4149 53158.4541 59737.9499 92104.9544 96459.7357 Isocitrate-13C1 136953.8421 279688.4443 34477.4055 35114.9225 45864.4613 56575.5199 Isocitrate-13C2 49119.4636 106452.2364 81856.1918 125333.4968 179771.5344 184229.4005 Isocitrate-13C3 15359.1234 25359.4039 40720.5738 46611.8944 72574.8015 102652.7012 Isocitrate-13C4 3743.1633 12073.3483 51264.4141 52101.3397 125798.0926 132815.7473 Isocitrate-13C5 2696.7797 2375.8975 35352.4692 41996.7629 99067.2636 100110.3231 Isocitrate-13C6 383.7871 2817.9540 16784.8972 14795.3747 45542.4788 59408.4910 Isocitrate-ALL 1067636.1160 151401.7136 177424.3750 Itaconate-13C0 79321.6327 2824.2922 22070.4883 8767.7285 1098.2090 2236.0119 Itaconate-13C1 27527.4124 1266.0733 10819.7404 5121.7833 11038.9227 2401.9162 Itaconate-13C2 14109.2156 1599.2371 4534.5451 3374.7657 495.4933 1642.6777 Itaconate-13C3 27715.8025 20626.0347 41885.2853 2380.6954 1946.6331 Itaconate-13C4 17951.5448 4123.5546 9871.9969 29971.6157 4927.9014 4084.4665 Itaconate-ALL 27871.7784 7276.3700 Kynurenic_acid-13C0 4416.2935 2690.6198 95552.3467 39043.7880 15398.7398 21538.0550 Kynurenic_acid-13C1 1597.1738 2109.8651 18719.1677 11967.3549 6723.7630 5449.9881 Kynurenic_acid-13C10 5534.3075 8561.8784 925.7525 4065.3285 2232.8971 3270.6504 Kynurenic_acid-13C2 3353.9878 2613.3783 9931.3897 12400.5015 11380.7232 1643.6940 Kynurenic_acid-13C3 3506.1381 2278.9550 1439.5669 10832.9480 2506.7821 1597.1194 Kynurenic_acid-13C4 2876.3980 2025.4135 3955.2126 2606.8491 963.7942 375.9930 Kynurenic_acid-13C5 2766.6756 4487.9192 1147.7634 2785.9646 4332.3112 Kynurenic_acid-13C6 2739.3876 2831.0907 75.7072 1039.3967 2812.0177 1934.8601 Kynurenic_acid-13C7 1682.5407 5498.2910 8013.6686 1115.8178 19712.0814 5398.1992 Kynurenic_acid-13C8 2296.9398 2919.5795 3541.7327 3458.3373 3761.5825 2003.8799 Kynurenic_acid-13C9 7067.1020 12256.4187 2683.1124 4427.6701 11216.3077 Kynurenic_acid-ALL 96447.5545 39529.1687 15398.7398 21538.0550 Kynurenine-13C0 487.0995 323.6797 728.3002 2465.8344 3109.5303 504.0694 Kynurenine-13C1 424.3179 3026.0510 1590.6759 331.0227 1091.4749 Kynurenine-13C10 1093.0915 3941.8398 2812.4883 1209.6771 Kynurenine-13C2 634.3421 356.4123 1029.8930 180.0972 Kynurenine-13C3 540.7115 849.2225 1106.1984 399.6939 357.0394 Kynurenine-13C4 714.5692 225.5938 455.2625 1219.8523 1463.2504 Kynurenine-13C5 358.6121 1606.4361 971.7692 431.7279 743.9878 Kynurenine-13C6 2173.2435 2567.8499 747.7202 974.6169 3522.9720 4588.3117 Kynurenine-13C7 664.9222 504.5195 2584.1485 1720.7628 Kynurenine-13C8 1390.1967 566.8415 990.7467 1579.4245 2606.3140 Kynurenine-13C9 1697.5762 2242.6234 2860.8248 1383.5987 3281.2846 Kynurenine-ALL lactate-13C0 8414747.6857 10248531.5121 1326956.0011 1559014.0813 1928720.3824 1681701.7514 lactate-13C1 1740718.0322 2077436.2212 338044.7202 425735.6385 557008.4432 421591.6346 lactate-13C2 838402.7918 897184.2384 353694.0928 402615.7817 669926.6912 550748.3764 lactate-13C3 394220.4362 358156.3998 3658057.9064 4987261.3917 6930990.1966 5612599.0573 lactate-ALL 8414747.6857 10248531.5121 1326956.0011 1584193.3834 1945280.4168 1676407.3271 Leu-13C0 645426.4043 711318.0223 400495.0662 444724.9257 517228.3968 610284.4072 Leu-13C1 171753.5416 194627.0984 117771.0515 119767.1973 149567.4941 139551.2621 Leu-13C2 77250.1047 87873.8570 49522.8531 53168.2672 61530.2654 57101.2285 Leu-13C3 27062.2816 41803.6435 22521.9838 62716.2279 25269.3499 42643.6215 Leu-13C4 21845.8910 4097.9411 18011.4792 9990.3200 14148.7029 2030.2664 Leu-13C5 7833.1223 1516.8728 2599.4897 11977.8431 4917.6875 5069.6260 Leu-13C6 4963.6108 3379.3383 5532.2344 4172.6887 2695.6008 2016.7550 Leu-ALL 683073.0038 770936.8189 433090.4397 472426.6995 559685.1220 649026.4623 Lys-13C0 1983.8212 161.2273 2371.0717 823.1112 2672.5386 1472.0957 Lys-13C1 6323.3829 841.3501 603.6383 845.0688 1907.4626 Lys-13C2 2166.0142 2107.3683 1023.4645 344.7868 1760.3531 Lys-13C3 794.5364 547.7515 1217.0926 526.6186 734.6373 2338.1699 Lys-13C4 1572.3628 512.9692 3033.9912 652.3399 552.6942 716.6955 Lys-13C5 530.3989 876.6062 1202.2812 3612.9202 8164.0634 Lys-13C6 632.6830 246.1751 455.8542 847.3822 90.6688 1292.4972 Lys-ALL Malate-13C0 1000990.6335 1724148.6353 491177.1851 492182.3467 796060.8445 805602.4644 Malate-13C1 359833.4947 611635.9711 218180.8841 206988.5569 322686.4625 369369.8722 Malate-13C2 191725.1042 274772.4442 253949.8821 241900.2475 427959.2180 467433.7744 Malate-13C3 42527.5902 65851.4640 207073.0839 209163.6518 482376.4637 474139.6024 Malate-13C4 10784.0967 25060.8225 104466.9057 115138.2731 247017.8229 322387.2769 Malate-ALL Met-13C0 288.3922 1646.5035 316.6678 623.7955 116.1409 2430.0221 Met-13C1 1715.5864 2787.6196 1603.6692 226.7505 3624.8786 940.0920 Met-13C2 2939.5337 1335.3384 8021.6011 2062.0953 1794.8388 4390.9918 Met-13C3 2276.9496 12549.1137 4272.0307 12298.4954 Met-13C4 2996.5465 8004.5033 2532.0902 4581.5956 11334.1409 Met-13C5 3940.2345 17632.0463 6845.1468 3155.3673 13627.7558 5494.3210 Met-ALL N-Ace-Asp-13C0 29145.9482 14814.5722 35288.3421 42215.1497 N-Ace-Asp-13C1 661204.5633 341966.9867 303486.5886 2469.2475 N-Ace-Asp-13C2 245384.5082 7506.8500 221541.2199 224849.9123 N-Ace-Asp-13C3 475045.1825 371679.1627 392907.8571 11642.9427 N-Ace-Asp-13C4 148282.6601 62540.0265 202167.3597 216365.9100 56030.4750 54175.3333 N-Ace-Asp-13C5 58098.9095 26917.9610 81460.3413 86666.2240 16994.7165 23053.7391 N-Ace-Asp-13C6 12327.7835 9136.2442 20434.8464 25743.5640 12185.4012 N-Ace-Asp-ALL Norleu-ALL 6283631.4760 6633526.2483 6031850.6733 6362691.2229 6265127.1153 6984102.2611 OHPro-13C0 61439.7234 87285.7641 26174.7779 37491.0930 43454.0565 57052.5679 OHPro-13C1 23706.7076 30233.6876 21605.6625 17819.9733 18994.6393 25541.3156 OHPro-13C2 8462.1175 11910.5093 7182.2363 8273.8336 10801.6639 15042.7173 OHPro-13C3 4872.6398 7270.3885 2798.6801 2617.0925 1608.5585 5738.1895 OHPro-13C4 963.4512 903.6023 4976.5701 7269.7656 687.5160 OHPro-13C5 2080.4806 65.3219 952.3974 1709.4012 4984.4875 1895.0123 OHPro-ALL 10350.7724 Orn-13C0 2349.4798 1276.1437 3288.7556 6083.8924 1866.8958 29852.9088 Orn-13C1 1405.4402 1644.4265 4502.6486 3383.9858 1860.1075 5506.3584 Orn-13C2 3577.4037 2626.9120 2557.6749 646.1826 2386.6872 2090.4062 Orn-13C3 833.5694 3456.7581 2558.3449 3180.2082 2736.1376 1052.8126 Orn-13C4 1265.1915 2290.0864 516.2024 1890.0672 3236.8333 1291.5927 Orn-13C5 2338.0836 2723.0867 1755.0429 982.9370 549.8030 2154.9983 Orn-ALL Phe-13C0 2587.6162 3976.4477 2144.0039 1031.4252 1235.0909 4357.7334 Phe-13C1 1850.1859 5297.4412 8386.0973 1582.9605 1797.4255 5664.8352 Phe-13C2 2218.8259 17091.5091 5185.7104 7238.7653 9926.4910 7746.4071 Phe-13C3 2558.5070 3259.8562 12393.0741 3305.2025 7265.7841 4171.0233 Phe-13C4 5189.0615 3482.3823 2657.1065 1739.4519 3504.2135 2159.2461 Phe-13C5 2192.8628 13301.0465 8874.7794 5021.1486 12101.8158 2325.0887 Phe-13C6 9072.8396 22414.6863 4431.4411 2393.1436 9555.8763 37290.2132 Phe-13C7 9063.0202 2938.8383 6274.7675 4673.1650 9379.9390 Phe-13C8 3554.8417 12299.6364 12319.1876 Phe-13C9 2597.9794 3501.3113 3686.2712 Phe-ALL PO4-ALL 792047113.2278 825358372.5207 714800205.3705 733427965.3304 800611933.2255 810063660.3713 Pro-13C0 812682.7074 1109619.5114 399464.2031 487055.4847 723729.4219 774104.5699 Pro-13C1 235694.0739 342180.2811 117896.1950 161887.7816 200486.4674 212502.4527 Pro-13C2 114831.3991 135300.5466 97645.5636 153238.0252 224782.0907 228333.5040 Pro-13C3 131217.7448 178314.0370 122742.6304 107679.6803 234637.7459 421252.8973 Pro-13C4 57374.9480 42272.7039 77201.8076 47554.7608 124531.8938 176145.5198 Pro-13C5 3322.8401 8386.6174 29699.8015 30351.5072 82745.1887 95781.8382 Pro-ALL 4382039.7499 6503030.1393 1967640.2483 2441811.8034 3721364.3479 3963807.3241 pyroGlu-13C0 2133435.4654 3876516.2315 935664.4278 1016165.7946 1435108.1506 1872438.2747 pyroGlu-13C1 558114.0882 915820.1331 296736.7774 329257.9251 457046.1410 573677.7280 pyroGlu-13C2 367197.4884 179571.8335 397989.1490 482896.5657 682834.2855 948971.8789 pyroGlu-13C3 200361.9344 236839.8147 265118.9160 258948.8430 216503.8704 250724.2661 pyroGlu-13C4 58274.5350 66482.4173 135154.8895 125577.2249 113183.4905 115735.5669 pyroGlu-13C5 17503.7708 13359.7647 66002.7586 80415.0016 151278.5168 167591.0258 pyroGlu-ALL 9168.0699 293.6753 11848.8534 2819.4771 SeMet_0-ALL Ser-13C0 671194.1705 1833289.6483 380646.5440 399597.5082 649330.4041 759065.0062 Ser-13C1 256850.0440 640661.6938 136262.4049 145366.5717 193268.9463 270273.4434 Ser-13C2 94179.4467 27560.9666 5428.3654 7419.0104 13834.3677 13940.0819 Ser-13C3 20178.9416 20271.0883 18577.5575 25349.6856 21836.2762 2867.4682 Ser-ALL 197700.0393 373440.5072 107571.2337 138942.3115 116809.3794 178914.4850 Succinate-13C0 300753.0000 445979.0000 284797.0000 242574.0000 467533.0000 609839.0000 Succinate-13C1 104068.0000 106232.0000 119791.0000 101052.0000 193392.0000 193737.0000 Succinate-13C2 25546.0000 45613.0000 52056.0000 67474.0000 120571.0000 144510.0000 Succinate-13C3 2303.0000 23048.0000 21792.0000 18774.0000 43305.0000 39860.0000 Succinate-13C4 4131.0000 4580.0000 12707.0000 17981.0000 18354.0000 15209.0000 Succinate-ALL 10483.3260 279606.6915 14468.9905 9525.9698 12051.2018 609839.3550 Thr-13C0 150582.1719 162882.0910 104277.9253 105524.1664 87175.9511 100190.7190 Thr-13C1 57403.4507 74052.4969 32754.6153 27075.0233 36917.1619 50533.1136 Thr-13C2 21318.7627 11925.1453 16038.7485 8715.8344 12969.8847 17817.4496 Thr-13C3 3160.9777 3253.7489 2995.6321 4974.7058 6154.5589 4137.8158 Thr-13C4 2414.9261 5793.2428 2114.6698 1050.6566 1281.0669 1054.0101 Thr-ALL 150582.1719 162882.0910 104277.9253 105524.1664 87175.9511 100190.7190 Trp-13C0 2233.6207 1385.4813 887.7522 2248.9547 2489.2088 2330.4023 Trp-13C1 881.0720 3054.9302 1812.8047 3043.8327 1445.9929 1393.6625 Trp-13C10 3818.0757 1672.9121 3554.0516 4535.1821 2992.8824 8500.0849 Trp-13C11 2245.5660 5585.4289 1292.4302 953.6392 1443.7839 3592.2542 Trp-13C2 1397.7593 1291.0798 723.5200 697.0620 1065.3413 1204.3936 Trp-13C3 1121.1083 1157.7543 1747.9396 1352.4217 1359.1827 1218.2299 Trp-13C4 2927.5892 1546.4945 1802.4414 2183.3830 823.1641 1373.2512 Trp-13C5 3848.2228 3891.7198 5364.1875 6774.0183 5805.0449 4804.1732 Trp-13C6 2786.8575 3076.4419 6224.1507 7015.9756 1847.4780 2059.2935 Trp-13C7 2563.7482 1615.9109 4934.1898 3224.0397 1747.8764 1859.3642 Trp-13C8 11534.5467 6729.2451 9339.2179 10152.1171 13543.1897 13625.2812 Trp-13C9 9443.6199 7818.9799 2492.2118 6577.2255 6474.2541 6041.4688 Trp-ALL Tyr-13C0 521.5603 1193.2566 91.7206 553.3290 688.0886 2182.9895 Tyr-13C1 603.9703 1361.2633 2656.1270 1073.7845 1577.0849 914.3643 Tyr-13C2 1792.0405 2429.4111 636.9818 2160.8819 922.0247 463.4600 Tyr-13C3 1060.8985 2718.7727 1074.3898 1703.5705 1393.9280 599.5153 Tyr-13C4 463.4840 676.5963 863.9379 489.0247 1755.4075 722.8114 Tyr-13C5 373.0786 110.0167 1203.0762 2190.6160 1336.1122 3848.8604 Tyr-13C6 763.6969 1165.3637 1653.5198 1076.9868 1222.1899 2150.5591 Tyr-13C7 3019.0685 520.6576 1368.6358 965.5981 1250.3704 2142.3506 Tyr-13C8 3801.7440 1745.7865 950.9731 140.4819 1954.3590 651.9462 Tyr-13C9 4258.9893 2510.3181 5178.7658 3461.3007 7191.9263 2050.0129 Tyr-ALL Val-13C0 498025.3712 503543.8579 315721.3797 330674.5787 407818.7320 390176.3017 Val-13C1 121331.0270 118039.0475 78036.9105 97208.7866 94859.0651 119436.8714 Val-13C2 44132.1455 49146.0929 28141.2781 37155.2127 50843.0043 46443.5603 Val-13C3 13701.9998 9301.9181 8153.7354 8541.4278 12368.5499 3150.9107 Val-13C4 5196.5223 1184.6748 3796.3318 1472.1733 2240.7159 1255.1263 Val-13C5 1729.2319 530.0768 2043.0523 3876.4878 5287.1593 3689.9216 Val-ALL 2541711.1314 3083948.4852 1478897.5804 1774298.2273 2090409.8388 2308326.6646 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 a-glycerol-3P_#1-13C0 a-glycerol-3P_#1-13C1 a-glycerol-3P_#1-13C2 a-glycerol-3P_#1-13C3 a-glycerol-3P_#1-ALL a-glycerol-3P_#2-13C0 a-glycerol-3P_#2-13C1 a-glycerol-3P_#2-13C2 a-glycerol-3P_#2-13C3 a-glycerol-3P_#2-ALL a-ketoglutarate-13C0 a-ketoglutarate-13C1 a-ketoglutarate-13C2 a-ketoglutarate-13C3 a-ketoglutarate-13C4 a-ketoglutarate-13C5 a-ketoglutarate-ALL Ala-13C0 Ala-13C1 Ala-13C2 Ala-13C3 Ala-ALL aOHglutarate-13C0 aOHglutarate-13C1 aOHglutarate-13C2 aOHglutarate-13C3 aOHglutarate-13C4 aOHglutarate-13C5 aOHglutarate-ALL Arg-13C0 Arg-13C1 Arg-13C2 Arg-13C3 Arg-13C4 Arg-13C5 Arg-13C6 Arg-ALL ascorbate-13C0 ascorbate-13C1 ascorbate-13C2 ascorbate-13C3 ascorbate-13C4 ascorbate-13C5 ascorbate-13C6 ascorbate-ALL Asn-13C0 Asn-13C1 Asn-13C2 Asn-13C3 Asn-13C4 Asn-ALL Asp-13C0 Asp-13C1 Asp-13C2 Asp-13C3 Asp-13C4 Asp-ALL bOHbutyrate-13C0 bOHbutyrate-13C1 bOHbutyrate-13C2 bOHbutyrate-13C3 bOHbutyrate-13C4 bOHbutyrate-ALL c-aconitate-13C0 c-aconitate-13C1 c-aconitate-13C2 c-aconitate-13C3 c-aconitate-13C4 c-aconitate-13C5 c-aconitate-13C6 c-aconitate-ALL citrate-13C0 citrate-13C1 citrate-13C2 citrate-13C3 citrate-13C4 citrate-13C5 citrate-13C6 citrate-ALL Cys-13C0 Cys-13C1 Cys-13C2 Cys-13C3 Cys-ALL fumarate-13C0 fumarate-13C1 fumarate-13C2 fumarate-13C3 fumarate-13C4 fumarate-ALL GAB-13C0 GAB-13C1 GAB-13C2 GAB-13C3 GAB-13C4 GAB-ALL Gln-13C0 Gln-13C1 Gln-13C2 Gln-13C3 Gln-13C4 Gln-13C5 Gln-ALL Glu-13C0 Glu-13C1 Glu-13C2 Glu-13C3 Glu-13C4 Glu-13C5 Glu-ALL Gly-13C0 Gly-13C1 Gly-13C2 Gly-ALL His-13C0 His-13C1 His-13C2 His-13C3 His-13C4 His-13C5 His-13C6 His-ALL Ile-13C0 Ile-13C1 Ile-13C2 Ile-13C3 Ile-13C4 Ile-13C5 Ile-13C6 Ile-ALL Isocitrate-13C0 Isocitrate-13C1 Isocitrate-13C2 Isocitrate-13C3 Isocitrate-13C4 Isocitrate-13C5 Isocitrate-13C6 Isocitrate-ALL Itaconate-13C0 Itaconate-13C1 Itaconate-13C2 Itaconate-13C3 Itaconate-13C4 Itaconate-ALL Kynurenic_acid-13C0 Kynurenic_acid-13C1 Kynurenic_acid-13C10 Kynurenic_acid-13C2 Kynurenic_acid-13C3 Kynurenic_acid-13C4 Kynurenic_acid-13C5 Kynurenic_acid-13C6 Kynurenic_acid-13C7 Kynurenic_acid-13C8 Kynurenic_acid-13C9 Kynurenic_acid-ALL Kynurenine-13C0 Kynurenine-13C1 Kynurenine-13C10 Kynurenine-13C2 Kynurenine-13C3 Kynurenine-13C4 Kynurenine-13C5 Kynurenine-13C6 Kynurenine-13C7 Kynurenine-13C8 Kynurenine-13C9 Kynurenine-ALL lactate-13C0 lactate-13C1 lactate-13C2 lactate-13C3 lactate-ALL Leu-13C0 Leu-13C1 Leu-13C2 Leu-13C3 Leu-13C4 Leu-13C5 Leu-13C6 Leu-ALL Lys-13C0 Lys-13C1 Lys-13C2 Lys-13C3 Lys-13C4 Lys-13C5 Lys-13C6 Lys-ALL Malate-13C0 Malate-13C1 Malate-13C2 Malate-13C3 Malate-13C4 Malate-ALL Met-13C0 Met-13C1 Met-13C2 Met-13C3 Met-13C4 Met-13C5 Met-ALL N-Ace-Asp-13C0 N-Ace-Asp-13C1 N-Ace-Asp-13C2 N-Ace-Asp-13C3 N-Ace-Asp-13C4 N-Ace-Asp-13C5 N-Ace-Asp-13C6 N-Ace-Asp-ALL Norleu-ALL OHPro-13C0 OHPro-13C1 OHPro-13C2 OHPro-13C3 OHPro-13C4 OHPro-13C5 OHPro-ALL Orn-13C0 Orn-13C1 Orn-13C2 Orn-13C3 Orn-13C4 Orn-13C5 Orn-ALL Phe-13C0 Phe-13C1 Phe-13C2 Phe-13C3 Phe-13C4 Phe-13C5 Phe-13C6 Phe-13C7 Phe-13C8 Phe-13C9 Phe-ALL PO4-ALL Pro-13C0 Pro-13C1 Pro-13C2 Pro-13C3 Pro-13C4 Pro-13C5 Pro-ALL pyroGlu-13C0 pyroGlu-13C1 pyroGlu-13C2 pyroGlu-13C3 pyroGlu-13C4 pyroGlu-13C5 pyroGlu-ALL SeMet_0-ALL Ser-13C0 Ser-13C1 Ser-13C2 Ser-13C3 Ser-ALL Succinate-13C0 Succinate-13C1 Succinate-13C2 Succinate-13C3 Succinate-13C4 Succinate-ALL Thr-13C0 Thr-13C1 Thr-13C2 Thr-13C3 Thr-13C4 Thr-ALL Trp-13C0 Trp-13C1 Trp-13C10 Trp-13C11 Trp-13C2 Trp-13C3 Trp-13C4 Trp-13C5 Trp-13C6 Trp-13C7 Trp-13C8 Trp-13C9 Trp-ALL Tyr-13C0 Tyr-13C1 Tyr-13C2 Tyr-13C3 Tyr-13C4 Tyr-13C5 Tyr-13C6 Tyr-13C7 Tyr-13C8 Tyr-13C9 Tyr-ALL Val-13C0 Val-13C1 Val-13C2 Val-13C3 Val-13C4 Val-13C5 Val-ALL METABOLITES_END #END