#METABOLOMICS WORKBENCH Wei_Xu_20221130_003359 DATATRACK_ID:3615 STUDY_ID:ST002375 ANALYSIS_ID:AN003870 PROJECT_ID:PR001528 VERSION 1 CREATED_ON November 30, 2022, 2:23 am #PROJECT PR:PROJECT_TITLE Metabolomics analysis of WT or GOT1 knockout CD8+ T cells cultured in PR:PROJECT_TITLE serine-replete or serine-free media PR:PROJECT_SUMMARY WT or GOT1 knockout CD8+ T cells were activated with plate-bound anti-CD3 or PR:PROJECT_SUMMARY soluble anti-CD28, in serine-replete or serine-free media for 24 hours. PR:PROJECT_SUMMARY Intracellular metabolome were assessed by MS. PR:INSTITUTE Johns Hopkins University PR:LAST_NAME Xu PR:FIRST_NAME Wei PR:ADDRESS 1650 Orleans Street, Baltimore, MD 21287, USA. PR:EMAIL wxu29@jhmi.edu PR:PHONE 443-220-9936 #STUDY ST:STUDY_TITLE Metabolomics analysis of WT or GOT1 knockout CD8+ T cells cultured in ST:STUDY_TITLE serine-replete or serine-free media ST:STUDY_SUMMARY WT or GOT1 knockout CD8+ T cells were activated with plate-bound anti-CD3 or ST:STUDY_SUMMARY soluble anti-CD28, in serine-replete or serine-free media for 24 hours. ST:STUDY_SUMMARY Intracellular metabolome were assessed by MS. ST:INSTITUTE Johns Hopkins University ST:LAST_NAME Xu ST:FIRST_NAME Wei ST:ADDRESS 1650 Orleans Street, Baltimore, MD 21287, USA. ST:EMAIL wxu29@jhmi.edu ST:PHONE 443-220-9936 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - sample 1 Treatment:WT_Serine-free RAW_FILE_NAME=sample 1.wiff SUBJECT_SAMPLE_FACTORS - sample 2 Treatment:WT_Serine-free RAW_FILE_NAME=sample 2.wiff SUBJECT_SAMPLE_FACTORS - sample 3 Treatment:WT_Serine-free RAW_FILE_NAME=sample 3.wiff SUBJECT_SAMPLE_FACTORS - sample 4 Treatment:GOT1 KO_Serine-free RAW_FILE_NAME=sample 4.wiff SUBJECT_SAMPLE_FACTORS - sample 5 Treatment:GOT1 KO_Serine-free RAW_FILE_NAME=sample 5.wiff SUBJECT_SAMPLE_FACTORS - sample 6 Treatment:GOT1 KO_Serine-free RAW_FILE_NAME=sample 6.wiff SUBJECT_SAMPLE_FACTORS - sample 7 Treatment:WT_Serine-replete RAW_FILE_NAME=sample 7.wiff SUBJECT_SAMPLE_FACTORS - sample 8 Treatment:WT_Serine-replete RAW_FILE_NAME=sample 8.wiff SUBJECT_SAMPLE_FACTORS - sample 9 Treatment:WT_Serine-replete RAW_FILE_NAME=sample 9.wiff SUBJECT_SAMPLE_FACTORS - sample 10 Treatment:GOT1 KO_Serine-replete RAW_FILE_NAME=sample 10.wiff SUBJECT_SAMPLE_FACTORS - sample 11 Treatment:GOT1 KO_Serine-replete RAW_FILE_NAME=sample 11.wiff SUBJECT_SAMPLE_FACTORS - sample 12 Treatment:GOT1 KO_Serine-replete RAW_FILE_NAME=sample 12.wiff #COLLECTION CO:COLLECTION_SUMMARY Cell pellets were spun down and washed twice with pre-warmed PBS. Metabolites CO:COLLECTION_SUMMARY were immediately extracted or stored at -80℃ until further extraction. CO:SAMPLE_TYPE Cultured cells #TREATMENT TR:TREATMENT_SUMMARY CD8+ T cells were isolated from spleens and lymph nodes of WT or T cell TR:TREATMENT_SUMMARY conditional GOT1 knockout mice. Cells were then activated with plate-bound TR:TREATMENT_SUMMARY anti-CD3 and soluble anti-CD28 for 24 hours in normal media (serine-replete) or TR:TREATMENT_SUMMARY serine-free media. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Cell pellets were spun down and washed twice with pre-warmed PBS. Metabolites SP:SAMPLEPREP_SUMMARY were immediately extracted by adding methanol:water (80:20, v/v) extraction SP:SAMPLEPREP_SUMMARY solution, sonicated and stored at -80 °C for at least 2 hours to precipitate SP:SAMPLEPREP_SUMMARY the proteins. Supernatant after centrifugation at 14,000xg for 10 minutes was SP:SAMPLEPREP_SUMMARY dried under nitrogen gas. Metabolites were then reconstituted using ACN:water SP:SAMPLEPREP_SUMMARY (50:50, v/v) overnight at 4 °C. Soluble metabolites after centrifugation at SP:SAMPLEPREP_SUMMARY 14,000xg for 10 minutes were subjected to targeted metabolite analysis by SP:SAMPLEPREP_SUMMARY liquid-chromatography tandem mass spectrometry (LC-MS/MS). #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Shimadzu Prominence UFLC CH:COLUMN_NAME Waters XBridge BEH Amide, 2.1 x 150 mm, 2.5 μm #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex 5500 QTrap MS:INSTRUMENT_TYPE QTRAP MS:MS_TYPE ESI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS The optimized MS parameters were: ESI voltage was +5,000 V in positive ion mode MS:MS_COMMENTS and -4,500 V in negative ion mode; dwell time was 3 ms per SRM transition and MS:MS_COMMENTS the total cycle time was 1.57 seconds. Peak integration for each targeted MS:MS_COMMENTS metabolite in SRM transition was processed with MultiQuant software (v2.1, AB MS:MS_COMMENTS Sciex). The preprocessed data with integrated peak areas were exported from MS:MS_COMMENTS MultiQuant and re-imported into Metaboanalyst software for further data analysis MS:MS_COMMENTS (statistical analysis, principal component analysis, generating heatmap, MS:MS_COMMENTS enrichment analysis, etc.). #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS AUC MS_METABOLITE_DATA_START Samples sample 1 sample 2 sample 3 sample 4 sample 5 sample 6 sample 7 sample 8 sample 9 sample 10 sample 11 sample 12 Factors Treatment:WT_Serine-free Treatment:WT_Serine-free Treatment:WT_Serine-free Treatment:GOT1 KO_Serine-free Treatment:GOT1 KO_Serine-free Treatment:GOT1 KO_Serine-free Treatment:WT_Serine-replete Treatment:WT_Serine-replete Treatment:WT_Serine-replete Treatment:GOT1 KO_Serine-replete Treatment:GOT1 KO_Serine-replete Treatment:GOT1 KO_Serine-replete Urea 361186637.4 385710386.2 368004409 383221809.5 402052679.6 406081549.9 375261049.2 359648732 353854228.8 376644952.5 359287039 340816844.2 glycine 23951.01032 16946.89795 35226.00957 24022.21445 34757.80601 23670.63573 27686.06703 32237.85208 30869.91718 24772.62355 21046.84084 39292.56365 alanine 4440909.256 4191890.018 4495945.895 6814211.709 7233721.265 6692994.617 4299124.746 3799659.531 4181851.605 3030890.876 3352020.884 3342158.944 choline 144108032.2 137989276.7 153547813 109421369.5 111246734.9 113673541.8 183805513.7 164341987.5 180079740.7 188762772.7 197138431 197794924.9 4-aminobutyrate 102296.2752 129383.5201 157739.5611 106890.3899 115290.539 136217.6164 196100.7593 170918.497 177458.2906 178774.3692 136016.8836 154345.0055 dimethylglycine 13508146.41 13492082.24 15373078.63 10897087.09 10286429.96 11384700.88 16848636.59 16713975.22 16696846.41 19073330.72 19658922.72 17962132.27 serine 1669193.895 1572387.971 1855636.351 626355.1301 626664.6922 922746.0643 6864198.088 7506243.13 7737822.823 4444911.469 4735960.478 4437715.999 cytosine 248041.7126 210184.3611 352057.2812 296135.6839 281256.6652 251999.0363 134463.9142 306543.8975 346650.5311 204393.013 309828.7112 230109.6891 creatinine 1401277.933 1272665.661 1363786.662 1259045.594 1358154.918 1026950.01 1321481.888 1370322.089 1491832.52 1448319.224 1686012.624 1454247.906 proline 29895217.82 27280388.62 32842786.29 34140745.62 30585663.17 34397655.19 32571453.39 29163763.7 28304420.16 33419713.75 37369017.4 35787858.58 betaine 351476363.8 339241978.1 362427951.9 373769116.4 372412954.3 379884592.3 374073680.3 367647665.8 343766088.9 372918978.1 415050589.2 391203720.1 valine 156734.7549 187778.6328 144479.8447 181299.3555 175510.9911 138229.0726 187444.178 164084.7722 256780.8104 151620.1655 214709.6708 137219.9643 threonine 3719301.855 4044814.621 4113574.588 3917828.635 4000396.8 3646903.988 4253113.755 3992173.965 4019626.172 3955034.205 4016554.442 4109698.829 creatine 6029572.738 5502739.756 5333512.893 5898898.589 6780251.583 5755141.176 7710445.738 6942817.502 7372601.86 7347348.453 8122219.212 6673600.172 nicotinamide 1492881.543 1505519.587 1895394.968 1489505.184 1859710.144 1756841.614 1829889.827 2055419.149 2218857.578 2757514.259 3165926.467 2900129.93 thymine 151028.9023 158336.0165 158160.4818 212379.002 178373.8789 172411.901 208514.2655 231238.0027 196281.9997 196213.6284 160992.5558 170822.8251 DL-Pipecolic acid 97764138.03 95324707.99 97123194.06 65807644.37 70258068 63015947.79 107889846.2 107122928.5 106642027.8 91586098.71 98716448.1 90841610.32 hydroxyproline 8992064.416 9040593.384 10279073.09 8102229.536 7860503.629 7973069.129 11813176.9 10542865.89 10702085.24 10584035.4 10146983.5 10706838.62 leucine-isoleucine 32543689.72 32521983.79 33862502.52 29678570.36 33604718.01 24342666.88 35628041.73 33652548.7 43103466.7 36293610.93 48253072.14 33965744.32 ornithine 3199178.104 4757736.427 4410784.295 4855384.056 5010041.257 4107389.528 4222228.052 4703223.977 6805634.691 6179494.956 6813691.259 6313992.196 asparagine 4476354.02 3799316.645 4182097.127 3612185.51 4035112.539 3827064.581 5088326.286 3912793.989 4318058.72 4597214.607 4598288.487 4342392.955 aspartate 29308881.31 25362501.52 34067146.81 69725841.72 63906731.36 70785718.22 44650857.44 37702903.17 38983650.03 91179340.74 91083549.21 86478245.16 adenine 410081.0073 565819.5507 541311.6899 331188.6148 392211.4509 394172.7816 855198.7289 799347.6598 923304.0871 774722.2162 1362407.918 906041.5979 homocysteine 128736.6502 93944.35984 159444.8127 246874.0795 273535.7062 261792.8197 185131.0206 161012.8628 115161.2867 353394.3564 336222.0828 404641.7513 lysine 75812.61822 108614.5967 156616.8805 127724.0523 137141.9095 123532.2395 108737.6606 129996.304 170258.2928 105893.4948 164889.9646 108207.6996 glutamine 58387287.82 59785628.46 57730271.02 46240591.37 48599219.24 42047507.46 59485346.49 60754026.51 68473819.85 56215726.91 56489283.71 58572497.4 O-acetyl-L-serine 149245.1837 125703.8585 180896.5162 134777.0728 120016.0002 132389.7623 187819.1529 189849.0034 154869.2016 189523.7655 214002.1721 161866.3993 glutamate 97375159.7 94948946.45 97620422.68 57030497.1 63498622.71 60113013.7 123799050.7 110700734.9 108604894.9 93424228.46 88293344.67 91407209.69 methionine 739887.0599 848605.6944 826274.1339 721637.2726 880491.3703 623717.3817 773668.0869 820095.8104 950561.272 756565.5295 987216.3479 702682.2229 histidine 1673759.787 1573213.399 1711308.079 1583198.613 1703579.201 1360855.686 1764095.82 1762251.385 2114471.987 1755405.478 2328294.648 2122359.294 2-Aminooctanoic acid 541006.1699 488378.3646 512224.4658 806900.6984 864436.1959 826630.7973 543642.1833 463401.6777 551634.8368 896257.0597 864670.0129 861173.9257 carnitine 19000607.14 17647733.82 19888750.57 20784629.81 20510029.89 21194780.66 21029298.96 22836104.47 18729646.98 21310456.3 24311371.06 23506917.19 Methionine sulfoxide 161812.9912 181630.5852 210968.5665 194537.401 193861.3895 171127.0009 191155.2529 207665.5218 240484.017 237948.872 258636.1813 214986.2298 phenylalanine 3726514.305 3689419.218 3816146.591 3557598.54 3962319.383 2801005.232 3384399.256 3833347.974 4789354.708 3631022.251 4580573.883 3474898.61 1-Methyl-Histidine 968389.1822 1259761.788 1555104.257 1364875.653 1672002.77 1340697.389 1523912.336 1891956.159 2156518.704 2101840.189 2543399.815 2081332.064 arginine 1409788.158 2224015.646 2307370.2 2487334.896 2839654.122 2208720.295 2479294.759 2506622.08 2922038.69 2471933.337 2845954.76 1978371.826 citrulline 165177.7457 130617.0093 155021.0039 176889.1509 160705.1897 158771.6572 158789.7937 134962.1811 191596.1245 198512.5564 205990.1179 145971.6383 tyrosine 895206.3791 937362.5516 1041683.769 876272.946 1127262.21 818161.5777 903094.2384 904626.2639 1134369.322 983128.9883 1249202.018 855185.9974 Phosphorylcholine 54500457.52 51501760.68 54524401.08 18219706.03 15249313.79 19276170.56 62934067.46 59655561.97 57851741.06 42905407.04 41895819.77 39726027.56 3-phospho-serine 141725.8075 99237.86146 117247.3624 25100.02796 13861.09037 19045.9607 1171690.151 931638.1975 1152843.881 53067.00672 45325.5525 44671.60657 N6-Acetyl-L-lysine 393925.7586 586254.2539 521647.9013 524350.0038 553345.8266 451026.249 549118.9823 592561.4265 608870.0951 512393.203 658619.3636 641253.5614 Acetyllysine 280664.0559 480982.1604 403437.1925 458317.0537 431971.4777 315217.267 410436.9744 420296.3459 538830.3556 424021.3921 588595.5895 411599.0158 N-acetyl-glutamine 173507.2796 168295.2364 164993.1951 150717.4604 174407.7738 129541.5856 192182.9605 245258.5966 197411.3194 198657.9005 268767.0857 185842.0636 N-acetyl-glutamate 69838.81393 92130.26499 136466.2059 3120392.306 2577860.924 1883611.291 1771832.313 1858163.996 2080314.242 1819417.035 1942398.781 2335336.386 Ng,NG-dimethyl-L-arginine 209970.3129 207317.0244 250373.8418 272360.5998 244329.9308 201912.4842 264771.7773 265873.8852 279673.0357 335910.7996 337054.8338 263469.5242 Acetylcarnitine DL 25251046.15 25954810.07 25993964.6 12587334.02 10487166.24 12106681.2 24726715.37 26496298.53 28135442.62 17228267.73 16095077.25 15407464.87 tryptophan 460064.6923 430806.2665 493748.6321 181391.3178 254866.8363 218054.3137 481089.4284 471830.6673 490272.9391 315447.9975 352582.3816 328831.0552 N-acetyl-glucosamine 82512.54356 61164.39846 51125.24505 89939.15295 47769.55235 96733.54901 67084.29545 83632.38871 72769.09465 83967.27582 78290.36582 78790.93859 Cystine 139711.2399 181321.9966 165738.4327 133806.5119 158443.2455 143002.9952 120070.1547 180591.7972 193098.8371 184632.2234 239640.5888 171074.4349 cytidine 325737.6886 426836.207 314141.131 436424.4568 371015.4448 497859.3353 645567.8528 699319.8033 345077.3378 594839.0052 568363.8212 440909.4048 Glycerophosphocholine 47300390.89 43565242.44 57843438 18648836.63 16780689.57 21714788.65 55536322.38 48901589.04 46225521.21 48747644.95 43846316.44 40995681.66 thiamine 1539592.636 1891827.83 1865910.465 1168993.775 1572554.919 1140643.577 1579906.737 1426338.488 2132596.614 1471795.77 1784996.354 1398961.104 adenosine 453114.7404 383211.9355 432355.9896 221178.0234 199226.4539 265497.3506 502609.0483 442037.9396 408096.3191 407785.5877 454798.1221 435743.604 1-Methyladenosine 92965.04042 106537.8915 129648.5685 69212.64742 65451.62371 71377.0919 110033.4985 109677.6212 140319.5142 161939.1471 165631.94 113879.3771 S-methyl-5-thioadenosine 2792715.92 3174609.967 3105935.107 3563120.827 3504601.744 3892413.382 4677703.095 5077789.795 4606817.412 6042069.47 6794058.065 6155984.057 glutathione 3437067.652 4006702.559 5111400.805 3969100.596 4110695.337 4530027.525 6510867.773 5565805.151 2431033.632 2592974.329 5282620.496 6518197.975 CMP 255746.1711 253539.5469 239310.9198 310862.2189 197978.8037 244276.5424 269942.9622 241770.7198 244676.1305 336826.3604 278960.0372 301108.9587 UMP 48699.88686 82096.15202 79423.05118 86194.83059 89152.64534 118172.8943 105230.034 103018.6862 92647.8063 119852.867 132462.6204 114452.2977 dAMP 157062.0868 143455.1907 221327.4742 191786.3053 209708.6384 175064.4626 257145.8948 246559.863 197892.5952 216881.6175 232590.957 259404.1321 AICAR_aminoimidazole carboxamide ribonucleotide 260267.6902 336630.9283 313426.8917 2230209.623 2266290.208 2201133.982 46273.13699 63514.42069 49288.95999 132252.9145 122224.2608 86033.57102 AMP 2721143.437 3161804.374 2833480.577 2338289.676 2435383.898 2554741.099 3421577.817 3624967.469 2770060.055 3334492.474 3236771.077 3171628.027 IMP 853500.5148 945317.6921 829567.2491 941611.2368 761027.0437 910245.3699 1047152.023 1077001.817 855625.8559 839133.1166 804780.6469 736204.1092 GMP 186200.1519 176343.4791 157250.7197 93778.79148 103236.2502 116844.8666 187518.7828 200441.8383 170032.4242 217470.8461 166212.0594 178908.7373 S-adenosyl-L-homoCysteine_pos 45358.89577 56480.01653 50811.41766 67983.0163 55496.07153 57833.18046 79716.77466 86778.82574 77378.64977 121944.6455 102411.0486 129781.37 S-adenosyl-L-methionine 1401520.373 1731950.234 2029616.825 2222030.764 2040442.39 2075437.12 2460698.13 2179477.452 2333670.685 2229019.197 2323869.743 1963377.756 glutathione disulfide_pos 3874153.822 3958997.67 3904521.707 3144778.033 2685298.051 2733492.544 3822717.97 4004345.584 5435580.367 4782702.191 4281395.34 3464011.535 NAD+_pos 2766617.697 2741554.963 3077044.79 2838777.736 2724419.234 2622297.759 3476822.589 3270803.086 2822359.917 4546162.156 4297182.276 3979618.406 NADH 71030.36255 59299.71567 67970.0427 148239.0386 153443.2147 150627.3886 63878.56846 69534.67552 78913.59585 250870.8529 322415.4653 283865.7445 NADP+_pos 820546.4171 814014.9016 888057.4488 807756.0217 851570.6353 847908.7771 1102503.737 1062432.269 892487.107 1010232.6 1112609.268 1068322.971 FAD 45712.92842 35221.19566 32706.82281 36099.20393 43177.03596 34821.80097 48180.74924 38716.4282 16582.2927 27827.8367 48196.61023 34694.99348 acetyl-CoA_pos 116492.2686 119755.3256 125217.2769 101949.2623 110116.8154 127468.5939 145320.9683 116987.3253 139770.7776 163796.7419 174156.5338 165421.072 spermidine 5818936.267 5374482.53 5039716.379 3982611.186 3020695.537 2829738.691 2587329.88 2818002.609 3371711.235 3381296.382 3196840.122 2972381.793 sarcosine 2159483.934 2174545.078 2283112.439 3262900.762 3343227.187 3794870.125 2076415.878 2055456.236 1975549.525 1845434.381 1732235.349 1578863.488 1-pyrroline-5-carboxylate(P5C) 286828.1759 294229.7925 318378.5191 223527.4291 241919.6834 284995.075 364004.0057 359351.6603 362980.1323 328233.2938 302473.9948 344114.1552 guanidinosuccinate 122944.8968 133749.9256 183035.7147 145584.548 149975.1948 143027.914 149709.1343 134627.7983 213921.0466 130978.2633 185788.3384 169449.7672 Itaconate_pos 78883.76142 50618.96845 76227.18848 62494.83363 50783.76988 52036.84076 103783.3226 66278.3423 71754.26421 85790.53864 86614.33641 47274.97318 beta-Hydroxybutyrate 1635643.12 1666409.158 1994690.954 1239062.587 1421244.844 1330984.817 2299150.947 1994669.62 2173819.172 2313738.135 2192872.769 2344402.114 L-Cys-Gly 17993.61741 10790.01833 11712.28231 14594.83386 10938.16775 13885.83323 31300.54729 28498.41784 9663.822352 13289.06342 19698.63406 19526.95649 glyoxylate 3633379.386 3670225.61 3693759.614 3723824.749 3532914.846 3390926.085 3758546.7 3670442.977 3947109.066 3735190.608 3496035.008 3545940.642 glycolate 1781895.516 1793380.75 1862263.291 1887432.153 1757248.255 1734880.881 1826866.745 1875477.341 1886923.077 1949703.595 1642377.391 1728447.65 lactate 24117074.59 21205204.01 23532563.65 22445564.4 24170331.32 19616021.17 20475539.4 20810920.66 27425506.8 37691657.13 45791767.25 35945978.58 2-oxobutanoate 21828459.71 19112174.72 21138008.21 21012236.17 19851641.57 22824993.07 21293957.33 19811389.74 21380161.7 19309716.73 19382219.74 20001158.89 acetoacetate 18915185.38 20502224.21 20207206.67 22173304.93 20274977.48 21665457.02 22225043.21 20821821.48 18975157.57 20221736.71 19663183.54 21157861.08 succinate 5690889.311 5611825.851 5944932.154 5100761.087 5714792.121 5377097.887 6003082.163 6045247.226 5658535.973 5753048.483 6374586.958 6243935.298 Methylmalonic acid 5305585.388 5447669.914 6156530.47 5639080.365 5122609.488 4639552.675 6205605.204 6026356.127 4876131.985 6064627.448 5659266.705 5199283.595 taurine 229243667.2 214816759.5 218819871.4 207369534.4 183056637.7 201070284.4 244421535.8 228975988.4 229534605.4 237144755.1 222561978.5 229446339.9 Pyroglutamic acid 1492201.513 1680698.497 1757718.998 1414157.109 1721290.905 1215310.204 1737325.559 1614556.046 2051099.007 1998867.168 2587846.583 1826205.026 N-Acetyl-L-alanine 537904.3856 494445.8772 556404.9935 608737.6363 525708.0726 590027.1763 595472.9362 652999.5381 630497.359 675669.1768 721874.5861 626169.3843 malate 36925796.99 34744258.62 45747519.52 26067754.14 25254889.45 27756826.78 34459850.39 33814911.45 41944678.96 42400422.4 38170330.32 45709096.92 anthranilate 124603.0079 149384.8727 135688.9508 124499.237 115255.3476 149430.0112 127114.5124 151906.8731 127980.3978 156187.8096 163330.3375 181854.6558 p-aminobenzoate 150618.8065 151148.6681 169758.7195 166733.6227 174659.566 157541.7506 160048.4863 174460.5326 131528.2493 140337.2949 127739.5843 130041.791 p-hydroxybenzoate 2728605.471 2319654.488 2295261.684 3169513.374 2898632.767 3018298.276 2787604.816 3221162.785 3301093.141 2795290.845 3280311.167 3579730.677 Carbamoyl phosphate 8736264.555 7199239.862 8802213.189 7629237.928 7509762.154 8172368.783 7411314.217 7430521.89 8108905.574 3261224.063 2712299.183 3589888.192 a-ketoglutarate 14430877.23 15181859.37 15092389.97 15349853.05 14658248.81 16003287.29 16463120.22 14000123.06 14758067.28 15122099.3 15267318.78 15303305.96 Phenylpropiolic acid 4565643.034 4336646.074 4429966.101 3266822.762 4038593.27 2946794.351 4407419.957 4658210.613 4899288.5 4521279.333 4333417.032 3908468.781 2-Hydroxy-2-methylbutanedioic acid 5062609.203 5557279.573 6254544.322 6005530.71 6209248.123 6174943.977 7029722.988 7348085.375 7408272.871 7604988.874 7651402.991 7975692.928 xanthine 1651890.341 1503574.37 1490854.055 1332189.79 1648221.94 1072302.4 1915810.324 2089396.779 2399650.41 1621118.254 2466364.878 1952090.364 allantoin 752414.6071 680403.9671 713023.044 652320.5645 727636.9274 589984.8945 760088.4847 768081.644 945818.7577 862152.3255 993722.3332 778351.3532 Phenyllactic acid 45749.537 55703.48856 38936.83603 28874.31417 61535.99836 24683.87416 32197.17558 63252.54077 75241.11599 26373.59152 58384.59675 27211.43438 sn-glycerol-3-phosphate 625526.9049 647042.0732 676099.0207 287806.5256 256328.5145 307620.4644 729732.1824 716193.7861 716810.5885 613905.1208 495793.3471 498671.183 shikimate 104170.6907 108204.9529 99682.53472 201457.4651 60866.15412 69397.01004 98188.99369 119501.3899 138657.5396 103526.3903 124899.3395 101446.543 aconitate 1829406.474 2204633.286 2177064.147 1943675.103 1758616.93 1740196.24 2438033.066 2799847.371 2507853.451 2277514.882 2548060.376 2385144.478 myo-inositol 5173973.272 5023349.347 5207201.011 3084040.701 3538994.267 2787746.594 5525705.681 6096497.868 5544189.551 3458256.78 3837405.732 3149638.086 hydroxyphenylpyruvate 71509.59694 83010.54255 98583.57569 62783.86985 59443.70777 36725.08775 65644.69366 77186.87782 85639.87152 62880.10533 73653.79676 66177.16491 3-phosphoglycerate 437257.3858 402520.1624 422055.0282 512071.9241 340338.9504 470476.2025 397187.8967 320347.5779 466264.1731 397028.7418 455556.379 464591.6683 citrate-isocitrate 14266807.37 18556817.96 19345707.4 18234512.22 15664301.56 20463896.38 27701395.91 29437839.66 22192773.12 22423545.1 26295981.46 23650464.66 isocitrate 1907234.219 1326467.202 1422199.506 1151478.561 1136256.457 1101624.13 1153846.825 1126885.304 1006636.951 1184255.786 1110374.372 1169230.757 citrate 6369446.838 7733943.105 9194338.011 8179030.792 8077566.075 10157341.68 12586957.46 13663283.5 11221258.67 10239974.33 11415343.18 11030004.07 deoxyribose-phosphate 1112099.554 1213384.267 1152685.661 1108929.752 1008822.136 1212832.71 1466869.065 1427183.224 1326389.296 1488997.982 1474432.759 1483692.839 pantothenate 18928613.51 19073926.3 18513099.91 21934169.45 20986576.5 22942830.41 28023389.04 26982921.39 25972980.74 33458123.09 34639437.22 33737556.95 deoxyuridine 31118.72012 19933.61079 30656.04716 26741.20311 28951.52696 17705.50229 49569.45617 45929.04036 49156.40947 59966.00725 36836.61444 71758.95822 ribose-phosphate 304594.3211 308974.3456 269098.4493 1328100.789 1296278.145 1289628.079 292764.7255 321828.2895 302367.2218 562405.5267 564890.0043 559394.277 thymidine 28435.81751 36898.47682 51849.22061 19963.5069 10756.38257 22442.22869 59904.53313 73369.01523 57457.59279 93844.3413 136773.9538 120036.7589 uridine 154438.6246 202889.1738 160271.1422 313028.1336 252277.7347 309070.5078 289952.675 323630.3138 120804.0026 241988.6739 268255.3688 193475.6106 hexose-phosphate 1954186.68 2097824.575 2377984.02 2901737.093 2830185.715 2861049.321 2108224.491 2099641.021 2063038.266 5190987.28 5699042.071 5384988.548 2,3-Diphosphoglyceric acid 46145.80946 78851.12754 74446.30326 84569.46661 77102.59483 69137.06957 89498.05593 88259.9131 78572.59252 81923.72309 93408.82181 73451.69374 inosine 782485.3673 941458.8329 955336.4261 483948.3426 399303.5387 532451.3324 855923.1925 1257073.637 829897.5071 398391.5223 475115.8864 455673.5175 D-sedoheptulose-1-7-phosphate 469709.7862 510532.9039 555136.6978 1042029.812 1031245.519 1148344.022 527528.1236 534460.5431 540891.322 2453529.591 2419635.67 2434404.837 N-acetyl-glucosamine-1-phosphate 467897.5613 427892.3795 366307.3804 342044.5147 338566.0925 366627.0758 449445.6202 403235.1992 383190.0075 363710.5757 333599.4766 294296.5967 glutathione_neg 2203234.907 2704990.902 3523910.868 2566630.052 2667732.098 2750308.181 4482792.011 4214081.272 1494742.487 1756333.742 2919417.775 3953145.078 octulose-monophosphate (O8P-O1P) 221239.0776 223059.8286 211532.2607 469160.0366 437500.0767 432263.3384 281151.943 265273.8361 195377.0154 901524.3432 904871.7699 880984.8811 cyclic-AMP 82299.95846 79532.1801 26753.43544 76338.04294 105528.7955 128060.555 89531.48573 65201.78901 58457.70842 84963.4726 134752.3239 133216.1809 fructose-1,6-bisphosphate 820522.2192 718509.9126 863766.7638 2373240.493 3349738.409 2209458.242 622826.0372 484653.7762 725560.4318 5971858.162 8925829.758 6409353.993 trehalose-sucrose 354678.1592 85044.8364 64490.93637 108363.9408 35566.00692 173478.4488 68271.01705 55525.36956 122394.8737 280216.1554 109060.6309 17762.9332 S-adenosyl-L-homocysteine_neg 117179.9744 114119.0872 120305.0581 112542.0753 119104.8815 108641.0448 145342.5341 157143.4746 128947.4046 192225.1802 193097.2923 179053.2864 UDP_neg 794576.7544 796161.8366 856440.7893 1267361.195 1205168.438 1447386.954 1011018.74 1018811.638 833440.8271 1158614.242 1089354.653 1112086.976 Thiamine pyrophosphate 77982.88138 81628.36162 100439.7976 103117.4394 91548.7131 110199.405 90687.17156 127683.6785 94780.37303 110259.8376 117804.8527 96628.65759 ADP_neg 1959326.136 1846889.253 2154334.4 1459482.297 1486236.708 1426480.848 2321572.63 2674822.776 2103114.846 2411211.217 2591481.838 2391413.193 dGDP_neg 2002866.469 2001490.595 2069179.441 1495043.791 1378597.334 1606631.361 2308454.641 2766316.578 2058109.565 2285885.29 2495074.094 2223046.115 IDP_neg 309025.9303 272009.6357 257025.9202 185393.7587 175879.1766 196423.8603 332217.4381 307966.425 332626.635 310221.8997 337246.9853 306483.3078 cholesteryl sulfate 125512.2445 117351.6915 98409.81077 118073.7774 153109.5339 132627.0474 107649.2109 112915.6347 125604.4886 128802.3344 140346.7931 96227.61397 CTP_neg 611433.1679 596517.9803 654867.8587 842118.0331 945613.7354 843480.5396 874581.8611 891458.9038 828589.0517 925555.7704 967751.7107 903382.8528 UTP_neg 7704688.976 8137876.968 8027367 14086656.83 13352585.78 14037896.22 8949936.186 9359127.806 8415409.871 9958354.547 11342382.62 10694312.45 Taurodeoxycholic acid 77358.80433 95116.74529 86942.18623 74021.11669 82048.62199 92981.67846 90500.80579 115458.9343 67174.61444 66509.49905 83268.23169 88189.32183 ATP_neg 19600599.36 22451586.16 22810907.91 15595203 16811146.21 15589105.25 20663254.91 25861967.7 23684565.17 20462696.78 26965534.79 26030667.51 dGTP 19308848.49 22272762.57 21330352.59 14322592.7 15442987.06 15952934.12 20643801.18 24564163.88 21649227.91 17537782.91 24133246.9 23618246.01 GTP_neg 583823.2718 1003228.496 1059297.158 586826.2106 704581.3132 837840.41 687556.4972 1109526.094 1160388.293 757205.0988 1234315.345 1424939.029 UDP-D-glucose 971217.6757 887710.6839 905829.1162 1474184.27 1490372.092 1295363.821 1034433.823 1016923.865 928543.4598 1277745.239 1210816.588 1174869.831 guanosine 5-diphosphate,3-diphosphate 35963.716 30479.00277 39865.35177 61469.02074 35046.14255 64789.13962 50010.36921 38851.75698 41425.58067 83226.51117 65932.49945 63192.92981 UDP-N-acetyl-glucosamine 64608.15816 55644.36497 68129.75131 57384.04051 83400.34296 64692.11866 69925.23832 62059.21839 51554.4951 68250.26089 61976.81328 59330.77945 glutathione disulfide_neg 11602867.17 11671887.46 10994264.1 8805074.517 8267501.876 8149803.284 11287099.11 12255108 16242350.76 14679835.23 12378122.78 10289064.25 NAD+_neg 2927898.979 2545288.803 2881752.282 2966480.402 2704702.396 2676340.311 3168594.989 2997977.034 2937991.743 3904697.305 4055090.841 3712641.87 NADP+_neg 757218.7269 812542.3094 894945.5948 812742.605 777740.4699 788854.8991 1035123.998 946576.8713 875192.4105 1042715.991 1088106.329 1034895.503 2-hydroxygluterate 2483743.453 2418101.182 2673357.093 1586826.038 1772420.896 1585321.214 3575030.99 3414373.351 3377017.452 2700198.882 2507674.091 2327750.961 Glucose_neg 1189003.11 1210427.468 1304516.744 1065484.501 1225405.029 830667.7289 1070504.352 1115634.085 1555526.036 1211847.101 1441951.839 1111350.513 a-Ketoglutarate_PH 178803.8783 206778.3983 114204.118 215277.4236 190114.9215 208208.219 184658.654 191315.1171 169270.413 187776.9941 124992.6209 172355.0158 Maltose 385574.8368 42190.77923 46953.25026 79690.57525 15017.39439 132821.2076 29292.72077 41363.89597 106877.5869 207588.0147 54652.07498 23297.82998 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG ID Urea C00086 glycine C00037 alanine C00041 choline C00114 4-aminobutyrate C00334 dimethylglycine C01026 serine C00716 cytosine C00380 creatinine C00791 proline C00148 betaine C00719 valine C00183 threonine C00188 creatine C00300 nicotinamide C00153 thymine C00178 DL-Pipecolic acid C00408 hydroxyproline C01015 leucine-isoleucine - ornithine C00077 asparagine C00152 aspartate C00049 adenine C00147 homocysteine C00155 lysine C00047 glutamine C00064 O-acetyl-L-serine C00979 glutamate C00025 methionine C00073 histidine C00135 2-Aminooctanoic acid - carnitine C00318 Methionine sulfoxide C02989 phenylalanine C00079 1-Methyl-Histidine C01152 arginine C00062 citrulline C00327 tyrosine C00082 Phosphorylcholine C00588 3-phospho-serine C01005 N6-Acetyl-L-lysine C02727 Acetyllysine C12989 N-acetyl-glutamine - N-acetyl-glutamate C00624 Ng,NG-dimethyl-L-arginine C03626 Acetylcarnitine DL C02571 tryptophan C00078 N-acetyl-glucosamine - Cystine C00491 cytidine C00475 Glycerophosphocholine C00670 thiamine C00378 adenosine C00212 1-Methyladenosine C02494 S-methyl-5-thioadenosine C00170 glutathione C00051 CMP C00055 UMP C00105 dAMP C00360 AICAR_aminoimidazole carboxamide ribonucleotide C04677 AMP C00020 IMP C06665 GMP C00144 S-adenosyl-L-homoCysteine_pos C00021 S-adenosyl-L-methionine C00019 glutathione disulfide_pos C00127 NAD+_pos - NADH C00003 NADP+_pos - FAD C00016 acetyl-CoA_pos C00024 spermidine C00315 sarcosine C00213 1-pyrroline-5-carboxylate(P5C) C03912 guanidinosuccinate C03139 Itaconate_pos C00490 beta-Hydroxybutyrate C01089 L-Cys-Gly - glyoxylate C00048 glycolate C00160 lactate C00186 2-oxobutanoate C00109 acetoacetate C00164 succinate C00042 Methylmalonic acid C02170 taurine C00245 Pyroglutamic acid C01879 N-Acetyl-L-alanine - malate C00149 anthranilate C00108 p-aminobenzoate C00568 p-hydroxybenzoate C00156 Carbamoyl phosphate C00169 a-ketoglutarate C00026 Phenylpropiolic acid - 2-Hydroxy-2-methylbutanedioic acid C00815 xanthine C00385 allantoin C01551 Phenyllactic acid C01479 sn-glycerol-3-phosphate C00093 shikimate C00493 aconitate C00417 myo-inositol C00137 hydroxyphenylpyruvate C01179 3-phosphoglycerate C00597 citrate-isocitrate - isocitrate C00311 citrate C00158 deoxyribose-phosphate - pantothenate C00864 deoxyuridine C00526 ribose-phosphate - thymidine C00214 uridine C00299 hexose-phosphate - 2,3-Diphosphoglyceric acid C01159 inosine C00294 D-sedoheptulose-1-7-phosphate - N-acetyl-glucosamine-1-phosphate C04256 glutathione_neg - octulose-monophosphate (O8P-O1P) - cyclic-AMP C00575 fructose-1,6-bisphosphate C05378 trehalose-sucrose - S-adenosyl-L-homocysteine_neg C00021 UDP_neg C00029 Thiamine pyrophosphate C00068 ADP_neg C00008 dGDP_neg C00361 IDP_neg C00104 cholesteryl sulfate C18043 CTP_neg C00063 UTP_neg C00075 Taurodeoxycholic acid C05463 ATP_neg C00002 dGTP C00286 GTP_neg C00044 UDP-D-glucose C00029 guanosine 5-diphosphate,3-diphosphate C01228 UDP-N-acetyl-glucosamine C00043 glutathione disulfide_neg C00127 NAD+_neg - NADP+_neg - 2-hydroxygluterate C02630 Glucose_neg C00221 a-Ketoglutarate_PH C00026 Maltose C00897 METABOLITES_END #END