#METABOLOMICS WORKBENCH spinelli_lab_20240508_103401 DATATRACK_ID:4825 STUDY_ID:ST003204 ANALYSIS_ID:AN005255 PROJECT_ID:PR001988 VERSION 1 CREATED_ON May 14, 2024, 1:27 pm #PROJECT PR:PROJECT_TITLE Rhodoquinone is an Electron Carrier in the Mammalian Electron Transport Chain PR:PROJECT_SUMMARY Ubiquinone (UQ), the only known electron carrier in the mammalian electron PR:PROJECT_SUMMARY transport chain (ETC), delivers electrons to both oxygen (O2) and fumarate as PR:PROJECT_SUMMARY terminal electron acceptors. As fumarate has a lower reduction potential than PR:PROJECT_SUMMARY UQ, fumarate reduction is only thermodynamically favorable when ubiquinol, the PR:PROJECT_SUMMARY reduced form of UQ, accumulates. Paradoxically, some tissues reduce fumarate PR:PROJECT_SUMMARY without ubiquinol buildup, suggesting another mechanism enables fumarate PR:PROJECT_SUMMARY reduction in mammals. Here, we identify rhodoquinone (RQ), a novel mammalian PR:PROJECT_SUMMARY electron carrier that directs electrons to fumarate, instead of O2, as the PR:PROJECT_SUMMARY favored terminal electron acceptor. RQ, which is undetectable in cultured PR:PROJECT_SUMMARY mammalian cells, is enriched in tissues that catalyze fumarate reduction. RQ and PR:PROJECT_SUMMARY UQ-directed ETC circuits support distinct programs of mitochondrial function. PR:PROJECT_SUMMARY Through expression of a bacterial enzyme that converts UQ into RQ and PR:PROJECT_SUMMARY development a novel RQ analog, we demonstrate that reprogramming the mammalian PR:PROJECT_SUMMARY ETC from the UQ to RQ circuit renders cells highly resistant to hypoxia PR:PROJECT_SUMMARY exposure. Thus, we establish RQ as a fundamental component of the mammalian ETC PR:PROJECT_SUMMARY and unveil reprogramming the ETC to the RQ-circuit as a tractable strategy to PR:PROJECT_SUMMARY treat hypoxia-related diseases. PR:INSTITUTE UMass Chan Medical School PR:LAST_NAME UMass Chan PR:FIRST_NAME Spinelli Lab PR:ADDRESS 55 Lake Avenue North, Worcester, Massachusetts, 01605, USA PR:EMAIL spinellilab@gmail.com PR:PHONE (508) 856-8989 ext. 68148 #STUDY ST:STUDY_TITLE Glutamine Tracing Assay on Caki1 WT and 769P WT versus Caki1 RquA and 769P RquA ST:STUDY_SUMMARY The extraction of Caki1 and 769P cell types in the condition WT versus RquA and ST:STUDY_SUMMARY in 21% O2 versus 0.5% O2 for 13C5 Glutamine Tracing Assay. ST:INSTITUTE UMass Chan Medical School ST:LAST_NAME UMass Chan ST:FIRST_NAME Spinelli Lab ST:ADDRESS 55 Lake Avenue North, Worcester, Massachusetts, 01605, USA ST:EMAIL spinellilab@gmail.com ST:PHONE (508) 856-8989 ext. 68148 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #FACTORS #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 - WT CAKI 1 21% 1 Sample source:Human Renal Caki1 Cells | Treatment:WT 21% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_01 SUBJECT_SAMPLE_FACTORS - WT CAKI 1 21% 2 Sample source:Human Renal Caki1 Cells | Treatment:WT 21% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_02 SUBJECT_SAMPLE_FACTORS - WT CAKI 1 21% 3 Sample source:Human Renal Caki1 Cells | Treatment:WT 21% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_03 SUBJECT_SAMPLE_FACTORS - RQUA CAKI 1 21% 1 Sample source:Human Renal Caki1 Cells | Treatment:RquA 21% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_04 SUBJECT_SAMPLE_FACTORS - RQUA CAKI 1 21% 2 Sample source:Human Renal Caki1 Cells | Treatment:RquA 21% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_05 SUBJECT_SAMPLE_FACTORS - RQUA CAKI 1 21% 3 Sample source:Human Renal Caki1 Cells | Treatment:RquA 21% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_06 SUBJECT_SAMPLE_FACTORS - WT CAKI 1 0.5% 1 Sample source:Human Renal Caki1 Cells | Treatment:WT 0.5% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_07 SUBJECT_SAMPLE_FACTORS - WT CAKI 1 0.5% 2 Sample source:Human Renal Caki1 Cells | Treatment:WT 0.5% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_08 SUBJECT_SAMPLE_FACTORS - WT CAKI 1 0.5% 3 Sample source:Human Renal Caki1 Cells | Treatment:WT 0.5% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_09 SUBJECT_SAMPLE_FACTORS - RQUA CAKI 1 0.5% 1 Sample source:Human Renal Caki1 Cells | Treatment:RquA 0.5% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_10 SUBJECT_SAMPLE_FACTORS - RQUA CAKI 1 0.5% 2 Sample source:Human Renal Caki1 Cells | Treatment:RquA 0.5% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_11 SUBJECT_SAMPLE_FACTORS - RQUA CAKI 1 0.5% 3 Sample source:Human Renal Caki1 Cells | Treatment:RquA 0.5% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_12 SUBJECT_SAMPLE_FACTORS - WT 769P 21% 1 Sample source:Human Renal 769P Cells | Treatment:WT 21% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_13 SUBJECT_SAMPLE_FACTORS - WT 769P 21% 2 Sample source:Human Renal 769P Cells | Treatment:WT 21% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_14 SUBJECT_SAMPLE_FACTORS - WT 769P 21% 3 Sample source:Human Renal 769P Cells | Treatment:WT 21% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_15 SUBJECT_SAMPLE_FACTORS - RQUA 769P 21% 1 Sample source:Human Renal 769P Cells | Treatment:RquA 21% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_16 SUBJECT_SAMPLE_FACTORS - RQUA 769P 21% 2 Sample source:Human Renal 769P Cells | Treatment:RquA 21% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_17 SUBJECT_SAMPLE_FACTORS - RQUA 769P 21% 3 Sample source:Human Renal 769P Cells | Treatment:RquA 21% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_18 SUBJECT_SAMPLE_FACTORS - WT 769P 0.5% 1 Sample source:Human Renal 769P Cells | Treatment:WT 0.5% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_19 SUBJECT_SAMPLE_FACTORS - WT 769P 0.5% 2 Sample source:Human Renal 769P Cells | Treatment:WT 0.5% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_20 SUBJECT_SAMPLE_FACTORS - WT 769P 0.5% 3 Sample source:Human Renal 769P Cells | Treatment:WT 0.5% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_21 SUBJECT_SAMPLE_FACTORS - RQUA 769P 0.5% 1 Sample source:Human Renal 769P Cells | Treatment:RquA 0.5% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_22 SUBJECT_SAMPLE_FACTORS - RQUA 769P 0.5% 2 Sample source:Human Renal 769P Cells | Treatment:RquA 0.5% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_23 SUBJECT_SAMPLE_FACTORS - RQUA 769P 0.5% 3 Sample source:Human Renal 769P Cells | Treatment:RquA 0.5% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_24 #COLLECTION CO:COLLECTION_SUMMARY Human Renal Caki-1 Cells and Human Renal 769P Cells were purchased from ATCC and CO:COLLECTION_SUMMARY cultured in complete DMEM media. When the cells were collected the media was CO:COLLECTION_SUMMARY aspirated from the plates and then the cells were washed with 1x PBS (Phosphate CO:COLLECTION_SUMMARY Buffered Saline) twice to wash the cells of old media. The plate was then CO:COLLECTION_SUMMARY transferred to dry ice and 500 µL of 80% HPLC-grade methanol (Sigma) 20% CO:COLLECTION_SUMMARY HPLC-grade water (Sigma) was added to each well. The wells were placed in a -80 CO:COLLECTION_SUMMARY freezer to incubate for 15 minutes. The plates are taken out of the freezer one CO:COLLECTION_SUMMARY at a time and placed back on dry ice. The cells were then scraped and CO:COLLECTION_SUMMARY transferred to a new tube. Each well was washed with an additional 300 µL of CO:COLLECTION_SUMMARY 80% HPLC-grade methanol (Sigma) 20% HPLC-grade water (Sigma) and collected into CO:COLLECTION_SUMMARY the same tube as the initial lysis. The samples were then vortexed at 4° C for CO:COLLECTION_SUMMARY 10 minutes and centrifuged at 21,300 x g for 10 minutes at 4° C. Supernatants CO:COLLECTION_SUMMARY were transferred to a new tube and dried down in a Refrigerated CentriVap CO:COLLECTION_SUMMARY Benchtop Vacuum Concentrator connected to a CentriVap-105 Cold Trap (Labconco). CO:COLLECTION_SUMMARY After being dried down, pellets were stored in a -20° C freezer until ready to CO:COLLECTION_SUMMARY run on the polar LC-MS method. CO:SAMPLE_TYPE Cultured cells #TREATMENT TR:TREATMENT_SUMMARY Cells were seeded in complete DMEM 5 days prior to tracing so that wells reached TR:TREATMENT_SUMMARY 75% confluence at the time of the experiment. After seeding, cells were treated TR:TREATMENT_SUMMARY with their respective conditions (WT versus RquA) and incubated in 21% O2 or TR:TREATMENT_SUMMARY 0.5% O2 for seven days. For experiments involving the hypoxia chamber (0.5% O2), TR:TREATMENT_SUMMARY media were preconditioned at 0.5% O2 for 72 hours prior to use for experiments. TR:TREATMENT_SUMMARY Tracing media was then prepared, with glutamine-free DMEM (Gibco) containing 10% TR:TREATMENT_SUMMARY Fetal Bovine Serum (FBS), 1% PenStrep, and 0.1 mg/mL uridine supplemented with 2 TR:TREATMENT_SUMMARY mM 13C515N2-glutamine (Cambridge Isotope Labs). Media was refreshed in each well TR:TREATMENT_SUMMARY with stable isotope tracing media and incubated for 8 hours. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY The pellet was resuspended in 200uL of LCMS H2O (Sigma), vortexed for 10 minutes SP:SAMPLEPREP_SUMMARY in 4°C, centrifuged for 10 minutes at 21,300 x g at 4°C, and then moved 20uL SP:SAMPLEPREP_SUMMARY into LCMS vials to run on the LCMS. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Merck SeQuant ZIC-HILIC (150 x 2.1mm,5um) CH:SOLVENT_A 100% water; 0.1% ammonium hydroxide; 20mM ammonium carbonate CH:SOLVENT_B 100% acetonitrile CH:FLOW_GRADIENT 20 min, 80% - 20% B; 0.5 min, 20% - 80% B; 7.5min, 80% B CH:FLOW_RATE 0.15ml/min CH:COLUMN_TEMPERATURE 25 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Plus Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS The mass spectrometer was set to full scan (70-1000 m/z), with the spray voltage MS:MS_COMMENTS set to 4.0 kV, heated capillary to 350°C, and the HESI probe at 30 °C. The MS:MS_COMMENTS sheath gas flow was set at 10 units, auxiliary gas at 1 units, and sweep gas MS:MS_COMMENTS flow at 1 unit. The resolution of scan was set to 70,000, AGC target to 1x106, MS:MS_COMMENTS and maximum injection time at 20 msec. Data acquired by Thermo Fisher's Xcalibur MS:MS_COMMENTS software and analyzed by their Tracefinder software. The raw files provided MS:MS_COMMENTS contain data from both positive and negative ion mode. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples WT CAKI 1 21% 1 WT CAKI 1 21% 2 WT CAKI 1 21% 3 RQUA CAKI 1 21% 1 RQUA CAKI 1 21% 2 RQUA CAKI 1 21% 3 WT CAKI 1 0.5% 1 WT CAKI 1 0.5% 2 WT CAKI 1 0.5% 3 RQUA CAKI 1 0.5% 1 RQUA CAKI 1 0.5% 2 RQUA CAKI 1 0.5% 3 WT 769P 21% 1 WT 769P 21% 2 WT 769P 21% 3 RQUA 769P 21% 1 RQUA 769P 21% 2 RQUA 769P 21% 3 WT 769P 0.5% 1 WT 769P 0.5% 2 WT 769P 0.5% 3 RQUA 769P 0.5% 1 RQUA 769P 0.5% 2 RQUA 769P 0.5% 3 Factors Sample source:Human Renal Caki1 Cells | Treatment:WT 21% O2 Sample source:Human Renal Caki1 Cells | Treatment:WT 21% O2 Sample source:Human Renal Caki1 Cells | Treatment:WT 21% O2 Sample source:Human Renal Caki1 Cells | Treatment:RquA 21% O2 Sample source:Human Renal Caki1 Cells | Treatment:RquA 21% O2 Sample source:Human Renal Caki1 Cells | Treatment:RquA 21% O2 Sample source:Human Renal Caki1 Cells | Treatment:WT 0.5% O2 Sample source:Human Renal Caki1 Cells | Treatment:WT 0.5% O2 Sample source:Human Renal Caki1 Cells | Treatment:WT 0.5% O2 Sample source:Human Renal Caki1 Cells | Treatment:RquA 0.5% O2 Sample source:Human Renal Caki1 Cells | Treatment:RquA 0.5% O2 Sample source:Human Renal Caki1 Cells | Treatment:RquA 0.5% O2 Sample source:Human Renal 769P Cells | Treatment:WT 21% O2 Sample source:Human Renal 769P Cells | Treatment:WT 21% O2 Sample source:Human Renal 769P Cells | Treatment:WT 21% O2 Sample source:Human Renal 769P Cells | Treatment:RquA 21% O2 Sample source:Human Renal 769P Cells | Treatment:RquA 21% O2 Sample source:Human Renal 769P Cells | Treatment:RquA 21% O2 Sample source:Human Renal 769P Cells | Treatment:WT 0.5% O2 Sample source:Human Renal 769P Cells | Treatment:WT 0.5% O2 Sample source:Human Renal 769P Cells | Treatment:WT 0.5% O2 Sample source:Human Renal 769P Cells | Treatment:RquA 0.5% O2 Sample source:Human Renal 769P Cells | Treatment:RquA 0.5% O2 Sample source:Human Renal 769P Cells | Treatment:RquA 0.5% O2 1-Aminocyclopropanecarboxylic acid 0 0 167197.4104 181870.02 118995.4682 561593.3125 283426.6785 224150.962 77740.42129 0 0 73891.415 174501.5136 339609.9741 0 132709.711 480529.5629 0 0 277912.1397 0 0 195936.303 0 1-Methyladenosine 2183739.638 2045374.629 2068355.203 1227920.098 952468.9925 891485.3203 320702.5061 443242.993 404203.8333 143924.8997 73457.27514 130172.7246 827551.2372 945994.9319 831844.3332 149553.4937 229177.4837 236763.1485 1069201.886 1207286.982 483477.5626 313032.7924 260301.0775 414380.9719 1-Methyl nicotinamide 395852430.1 390109153.5 411502390.8 204494358.1 187869250.4 182380398.8 269064034.8 331644990.4 284242676.8 145242137.6 146172487.7 159800332.1 109476068.7 114734568.6 113650261.7 29973754.92 31936597.21 30374375.65 80347171.2 80211408.16 32380599.99 29409836.84 27329462.89 29409447.39 Aminoisobutyric acid 18600740.54 15047240.06 19901108.75 5983243.836 6120509.288 16504560.14 5049706.934 15016823.63 12261341.51 15831288.86 15228514.37 14056997.25 13680554.63 5797100.749 12380397.98 7017281.982 8401797.916 6668348.208 13141360.47 12231988.25 12860530.76 10629871.32 7246639.437 7728962.897 Quinaldic acid 18400316.42 16179567.54 16070249.15 24496092.17 18793169.91 14048132.21 9349745.457 13088654.7 23603150.6 15380846.18 10737683.06 13069909.51 5997956.24 3823742.672 4287088.018 4206909.563 4394783.255 3522638.397 4483233.043 5791166.532 10036791.14 4368114.099 4646561.711 4692485.602 3-Methoxytyramine 275130.3436 100266.0169 118781.117 689560.0817 460127.1887 627581.8608 95861.86187 53485.73128 272227.238 285533.1934 276845.2127 177013.5852 343122.5991 54147.78419 128463.6545 271333.9222 328263.6037 242035.0925 319499.7218 431483.6153 802500.6222 318721.063 302231.6779 348021.1702 3-Methyladenine 778475.7168 688189.1778 1039007.451 581188.341 606612.3857 314169.1947 582991.2477 955557.7144 430419.0073 1041298.575 585415.0194 810091.0436 1158733.878 321071.0124 624588.0325 813379.7399 653098.9013 88220.11079 526575.7972 742061.5371 805252.0609 228858.0316 391642.1128 847942.1764 3-Methylhistamine 246062.5816 84965.77278 128012.7778 223627.3212 147972.2832 94281.34049 52930.81928 84997.43381 101701.2396 87781.01067 146730.0438 130766.9627 58390.83105 59886.60344 113299.3743 54616.80643 22171.75725 40174.34314 56109.29399 132325.4679 137120.0511 213010.5499 42029.60108 110232.8492 3-Methylhistidine 18949298.63 28863910.01 22516835.28 92823476.16 53838209.26 45175465.26 12127122.11 18444721.86 35160356.04 42988222.91 30674912.98 36362084.45 19487847.63 18164300.51 25467242.85 22175063.97 29276679.28 20552276.96 34888713.87 38304315.5 91603720.52 24108205.46 26157117.2 27247839.26 4-Acetamidobutanoic acid 1146259.229 940942.872 1064759.672 4486384.369 4609714.425 3838934.425 1408456.909 1485559.364 3018761.316 1998079.564 1444945.248 1924378.446 1416136.429 843655.8907 986832.751 1314224.646 1283971.053 1093295.846 1296460.602 1663214.843 3838247.545 1853395.822 1919100.433 1738413.225 4-Guanidinobutanoic acid 19526708.54 17776523.9 18461709.2 19753528.49 16236618.99 15856978.18 14044147.06 17987033.94 13181277.22 12769358.75 12340575.55 11995066.64 2829811.72 2803394.971 2979234.179 2556921.102 2929009.258 2354329.531 2596668.72 2717905.493 4707681.089 5007072.312 5010476.958 5238114.345 5-Amino-levulinic acid 503315.7281 627870.5467 567481.6287 12630033.71 13790408.71 3831721.606 131374.6283 497162.7347 334049.0956 773650.0527 660784.6651 582823.684 296186.0974 184600.5955 211783.0842 272989.7715 233190.3299 219331.6269 551193.7517 422222.5387 0 0 0 0 5-Hydroxy-tryptophan 145278.5687 134551.5468 27599.44882 149752.0374 37582.55972 55772.96968 50313.55569 420562.1463 1132911.997 447792.4829 137328.0851 373956.9342 238180.922 146999.3126 70363.39704 519278.0193 446081.6848 156781.4289 317959.3426 450119.1532 1871082.72 518303.5664 695139.1961 615384.9456 5-Methylcytosine 756665.9589 1011025.623 985769.0783 780244.2352 838893.0089 501924.0586 1051705.548 713940.482 1138351.512 786035.7671 597857.0096 651149.2938 1127607.069 803157.8811 885004.7806 879101.6855 711689.6931 582932.2983 961120.9378 908608.312 1962980.085 990962.0938 1032033.732 1286389.965 6-Hydroxydopamine 293587296.8 284864003.1 280552308.3 395118137.4 320354917.5 266032577 332011881.8 448212248.3 729084103.3 435474262.5 285540923.6 375872183.2 271819864 185611720.3 195449403 297589941.8 279297168.3 223788127.6 396180096.9 460156311.9 1003926254 407075850.8 442952985.2 438890054.6 Acetylcholine 19962769.51 17786941.54 18710232.01 21609602.45 0 18353274.63 5863474.399 8614425.377 6653978.251 11920444.58 12098272.91 12298148.79 7033830.569 6640246.907 7189351.941 1012452.924 994746.1175 869141.2665 6626229.598 5953737.819 1370856.435 962693.9877 995426.6153 1116723.441 Adenine 7098896.886 7999962.619 7702778.835 7375522.329 6264074.451 5242940.203 3733148.291 2977733.027 3354399.474 4761539.181 5287430.327 3925138.624 2547302.028 1994571.135 3356028.348 2526035.726 3234895.245 2909492.789 2831847.384 2754870.767 6656172.586 5103464.588 4950938.571 5033397.679 Allothreonine 88565905.95 77379717.74 83104292.26 407316617.6 378243523.9 334782517.5 55832007.95 68902839.12 130113162.5 190543080.7 173651611.4 182490799.8 87847822.68 78289779.56 74500375.76 225877697.9 213842605.7 220608835.6 111581754.1 121447077.2 321212629.2 219006190.4 212905243.3 220273854.8 alpha-Aminoadipic acid 1446741.752 1120654.705 1317840.611 3655783.15 3375805.759 2343153.636 477627.9785 651146.0255 761221.8743 2000010.816 1761831.154 1846371.676 1685688.433 1573175.388 1746799.327 2096430.189 1781332.106 1934456.802 1808955.568 1853101.599 3748349.919 3030466.624 3208527.615 2714146.046 3-Aminoisobutanoic acid 18758977.06 15133842.95 20107863.11 17812991.45 16295500.33 16824645.77 5070777.125 13929581.05 12288201.91 15867318.41 15393383.38 14142089.17 13695544.19 13222909.99 12398339.44 6096932.425 9698400.111 6608041.1 13484131.65 12251266.18 10017187.94 7833713.84 7922442.939 7686700.179 Anserine 92332.52863 35887.93951 122818.7497 341061.6366 297695.1474 123856.7879 39051.05049 208422.1464 395949.1858 272995.7077 55828.9883 204563.0544 0 0 0 45675.3138 0 0 0 0 147957.5874 0 0 32256.88642 Arginine 287257026.8 262340547.2 260876156.5 502742967.2 384106397.5 385415903 305893219.4 433729533.5 774113241.7 482428683.9 318118996.2 416050388.3 436094165.8 428841880.5 372967815.5 457290198.7 428325827.4 358149334.9 517881880.5 595295750.3 1132896576 557146308.5 586941416.6 548482914.3 Asparagine 45863838.18 44273244.67 45971275.94 29230716.93 25227549.36 25150246.52 4003749.927 3528484.053 3440609.477 1579322.018 1358975.524 2132064.585 19120500.66 18821932.83 18512350.72 9819347.272 9428722.361 9383266.437 6744910.338 4888802.027 2447381.098 2263959.951 2433507.447 2540260.608 Asparagine_15N1 4256662.029 3908616.611 4235435.432 15908939.87 13371881.93 14495179.31 2878928.868 3685255.002 5831849.876 7150598.136 6623236.522 6731713.437 4912481.228 4470947.434 3935843.232 7710695.039 7998077.959 6970664.271 5180205.715 5916808.17 8966655.136 6465748.497 6635151.709 6657058.359 Asparagine_15N2 125002.2264 149347.5124 138067.1985 1837671.948 1645642.932 1443413.746 88960.07742 93536.85336 144450.4339 0 50924.30137 143601.185 471417.0885 336603.1786 386353.2257 118493.1288 189887.637 123871.8625 698586.2273 732448.8288 39282.94014 75283.30162 0 51495.53414 beta-Alanine 64016386.7 58012532.36 57825372.13 72751919.59 66825637.83 64840278.91 17539179.63 23413064.29 17001813.29 53342975.57 57562054.43 56785130.49 46218566.01 43120890.83 47269199.28 3905467.227 3955903.789 3599396.952 28439586.54 25335976.58 8525018.866 8707808.536 7610734.418 8537670.531 Betaine 517535546.6 518099686.5 504532279.9 1540382321 1433102903 1229270322 358263883.5 436655710.3 602632531.8 1010846607 966964663.9 1007265150 493113113.2 412103910.2 446908620 333161876.9 353186812.5 307570207.8 517381472.9 590460657.4 816290733.6 425966510.9 468501931 544410075.1 NAD+ 55280437.88 54368343.97 53616096 49234228.28 0 42391797.54 47207118.92 0 51760580.45 38384398.3 40285702.97 41782601.73 27265475.4 26711370.66 27494291.02 15153203.01 16165864.82 16251758.3 23815951.21 23665597.29 14642374.49 18161880.36 15801453.95 17525256.95 Carnosine 2794968.412 2527702.022 2374986.37 3883941.909 3799727.733 3413837.563 2750791.326 3387250.957 6786639.613 6015900.32 5012247.501 5800815.564 2238372.273 1495651.888 1376966.752 3026375.984 3012897.571 2182999.788 2486530.005 3700641.882 10421412.71 4397052.134 4448125.71 3991669.03 Choline 33249958.89 34083890.15 29189541.3 37205885.11 36371422.82 31887278.17 55664890.62 65102822.36 0 27591623.52 35889883.18 31964788.12 3344477.348 0 12667087.36 0 0 0 0 0 0 0 0 0 cis-4-Hydroxy-D-proline 14435850.61 11778314.93 14207737.08 581132.9287 0 182692.035 7701285.974 10273880.66 23334564.83 0 0 0 0 695958.2997 0 32406737.69 33687754.53 31977440.96 716470.0093 6742960.971 50720541.77 37276275.39 35998822.57 38224361.83 Citrulline 4147132.957 3750486.22 3656810.707 7907877.661 6910691.463 6485093.375 1979759.79 2360956.385 4759863.601 4423279.817 3761320.348 4510274.818 2699569.378 2224807.948 1683760.321 4343969.729 4160757.324 3168834.814 2781736.353 3518849.392 9899646.933 5221253.32 4794115.681 4484178.675 Creatine 394820663.5 353072302.5 355618585.4 7207712107 6775177909 6787577388 350692371.6 484824593.7 477100787 6578156965 7647377454 6910672985 3469535727 3282727581 3602408677 557493733.9 601221601.2 532075424.9 3563818387 3483417791 913700766.6 959956225.7 822959609.6 976106857.9 Creatinine 216647024.9 195370087.3 197140620.6 274563275 231812837.4 188241851.2 188621242.2 253239980.8 407760974.8 266626427.8 188990162.3 250278520.1 177443126.5 128940671.4 138595943.3 178222632.8 163595103.6 131837239 193153640.4 232881443.2 508336901.9 234286246.9 243945594.4 237215157.7 Cystathionine 3828406.8 3363650.349 3574802.489 6633805.964 5902298.177 7363083.305 1169844.04 726533.8733 507594.0066 2547201.784 2655238.082 2888219.864 10349642.33 9732342.268 11413006.13 15563654.15 15529718.51 16349264.25 11514604.57 11821617.47 14142462.96 14918215.11 13115539.02 14756241.32 Cystine 653591.4381 476561.4157 419096.2271 1665672.583 1462422.539 1376807.95 693397.0315 1531728.492 5027243.098 2088988.28 1138706.568 1911763.754 1119037.443 796736.8282 596991.1687 1901772.698 1532105.356 1258724.535 1546181.488 2291699.988 9985954.424 2817692.102 2487835.748 2619559.846 Cytidine 8250742.662 8909451.609 9975019.312 2965613.29 2375448.588 2182465.11 6018723.932 8087405.76 6652503.514 3071962.605 2988261.574 3935262.172 6409400.809 6133165.445 6852415.555 363947.8964 467355.6376 320053.0144 15291576.03 18317255.18 444037.3876 502567.9784 411025.5626 591181.6657 Cytosine 3416722.729 2996005.769 2935459.568 1380892.612 1650645.99 883345.923 2125416.053 3172139.935 2542701.066 671583.2895 700836.1561 784339.504 2639515.945 1643239.634 2019477.415 2716628.609 3425903.747 2569330.943 1635016.983 1817484.322 7461211.686 3466624.084 4366146.904 3705256.982 D-Alanine 25134864.5 23824323.72 24751250.78 171744984.3 159041293.3 161400432.3 11761636 15526408.61 17931308.85 137142868.2 161559375.6 144422897.5 69172524.51 65938705.61 70989931.17 21037572.98 21880689.89 20447273.59 73987761.38 74016442.01 28086735.01 29410178.01 25768658.43 31163762.2 D-Alanine_13C1 15096048.17 10030702.58 9828409.575 5805949.826 4802688.196 24212140.2 6547501.165 7171363.695 8079042.326 13161140.32 9748085.666 8230025.675 5296750.859 9008278.007 13070100.07 7134894.794 16108513.59 2248341.825 14406525.57 7557795.89 14780053.29 6134977.293 8446869.848 4878331.56 D-Alanine_13C2 747825.0682 1181253.223 1150795.501 1890089.395 1676123.37 2668516.479 780249.5532 1414350.658 2622375.382 1936237.213 2368505.776 2270256.689 1049941.416 3003790.658 1627916.835 1931375.988 1656443.006 842022.4808 2037291.166 1834093.435 4051081.652 1006655.569 2614520.861 1435797.391 D-Alanine_15N1 19589544.78 16854026.73 23415580.27 34448562.5 32035847.89 46924454.63 9799632.365 18726082.84 10586314.56 9249734.881 10058026.6 12105207.86 10854828.07 8634351.2 8525368.633 4903472.289 19816408.25 7533269.137 19532656.45 8689089.498 2796678.558 2659059.543 3767584.037 7220481.309 3-Dehydroxycarnitine 245268557.3 216982715.8 234552105.7 281717256.8 283797563.5 236033959 131047618.8 102103990 146832087.4 222603922.3 218840215.1 235940173.4 96644998.52 86959327.78 97796952.83 14404889.53 14834341.78 13270721.43 88158410.9 84541582.17 21428648.07 13782273.04 14806003.33 16896637.85 Dethiobiotin 1643116.035 1476000.428 1677406.765 3756938.32 2696937.573 2847023.722 332133.2896 1080858.207 952533.8538 1809679.245 1731164.285 1968165.443 777470.2713 510502.3743 767655.8685 270675.8055 119351.0736 0 777287.3148 982847.125 602626.3613 519757.6228 215872.8167 520556.7099 Diethanolamine 21941694.47 24933730.47 82765996.64 21456030.95 18522998.09 20313499.61 12403800.93 18524093.46 12426340.7 19943333.5 20220352.57 16119019.22 13930202.41 10668427.69 11778189.84 15087061.43 10067382.84 9869459.47 8582897.729 12678646.81 9041616.223 14897873.74 8725362.516 16895700.55 4a-Carbinolamine tetrahydrobiopterin 172247.7881 20146.36864 176972.2953 0 45741.86064 84738.27909 197099.5411 71721.48737 104504.2788 86810.7193 80833.93907 66745.693 125887.0686 87538.16599 135856.9645 295040.5231 107095.6747 109172.4287 0 85451.86105 0 85538.42913 60382.64339 147331.6606 Dihydrouracil 932998.0797 742204.7051 386186.3795 3828202.213 2888395.405 4534302.453 501601.2297 498616.9763 486663.8674 3932145.959 3864903.516 4146808.223 1320530.819 2441356.131 1895633.338 791339.34 773298.8617 0 1383009.721 1287498.598 243342.9681 552083.8642 249341.3836 1163657.58 2-Amino-2-deoxy-D-mannose 4584005.114 4089582.796 4830693.331 1247948.98 934056.6459 1039294.856 1841777.813 2518235.541 2968878.805 1067206.713 754842.9115 883066.3292 2835227.461 3080470.208 2538186.442 386598.5487 268966.6114 170055.9666 2200681.214 2586396.338 1158478.425 422981.0005 401820.2398 373089.3499 D-Ornithine 6099738.677 7565165.951 4247435.345 6686168.561 4252452.694 5185326.78 8484369.303 10037151.11 15236123.4 11171238.32 6973258.36 8646967.158 8105716.862 8287880.494 5427015.421 11724408.89 10701891.91 9473034.954 12037996.26 10617745.29 29104574.85 15956585.82 15890053.97 14873739.18 Ethyl 3-indoleacetate 772517.2633 545018.9073 599863.0703 444422.1128 774902.0466 245757.9989 717166.9502 635546.7939 526001.8309 644417.5635 778211.91 858672.1587 573534.2388 0 688365.3108 247593.2425 564152.32 493302.4403 679442.4923 618652.5888 822058.6838 966296.5801 518884.2888 1167238.328 Galactosamine 315914.604 232942.7334 205519.9716 368604.5461 216571.2067 96738.80379 1813776.241 1956720.297 7290311.189 1833260.402 439563.2178 1182125.54 2452497.578 1972588.602 821680.0758 6583609.775 5014655.146 4670940.338 2042021.281 3543122.952 14954232.07 5648645.424 5047062.232 5327843.266 Glucosaminic acid 262326.5904 440505.1083 297583.1449 9085048.618 7503453.661 8365725.504 30088.88522 101071.1209 119863.3126 436272.1972 489752.9169 465375.444 111717.4138 126688.5637 162391.506 6163743.789 6017927.609 6056518.598 102324.0652 157816.3491 2313937.897 2240117.046 2312271.175 2155187.415 Glucosamine 4584005.114 4089582.796 4830693.331 1247948.98 934056.6459 1039294.856 1841777.813 2518235.541 2968878.805 1067206.713 754842.9115 883066.3292 2835227.461 3080470.208 2538186.442 386598.5487 268966.6114 170055.9666 2200681.214 2586396.338 1158478.425 422981.0005 401820.2398 373089.3499 Glutamine_13C1 2372201.287 2334882.806 2127794.94 5222389.739 3791334.427 4645077.141 1717005.343 2041268.854 2117527.357 2312343.091 2159384.062 2151261.138 2159514.292 1939566.797 1920390.015 2403856.919 3002036.155 3241884.603 3007046.293 3027518.34 4948314.596 4553028.03 3734576.792 4418680.295 Glutamine_13C2 0 135046.4256 0 155732.1954 34544.68268 0 50963.27354 0 66310.57351 0 79148.40086 0 209774.2958 0 0 32466.48379 0 81748.55735 85891.56697 118623.0564 0 168520.5186 0 225871.3245 Glutamine_13C3 1314690.261 1202895.374 1338467.788 1103529.123 1239648.182 1248732.551 818340.1803 1652565.025 948903.2036 901369.7253 1270537.91 1000966.307 1058646.058 925641.6362 1146461.042 743812.0848 720221.9312 991172.0102 1178932.819 643842.5962 978975.6962 1007174.626 664002.7281 765994.2187 Glutamine_13C4 655640.8955 611214.1935 747494.5159 1060603.541 645691.3786 1130526.319 679335.2202 862117.9816 1170355.323 916702.5589 890281.699 982649.3155 829160.9201 803179.9551 808175.9413 738350.6577 786292.7285 574494.358 784910.266 883748.7015 742870.7489 682180.6956 821178.7493 764901.7264 Glutamine_13C5 0 0 0 3302906.882 2591777.442 2710341.521 0 0 0 3134545.62 2620459.128 2778910.201 0 0 0 1661513.907 1482974.77 1373878.298 0 0 1014322.281 1673945.267 1402410.216 1309535.962 Glutamine_15N1 544803.471 801417.1036 504056.6663 4860666.432 3919509.881 4295884.756 719522.0394 291785.4228 715959.8056 2224191.68 1692556.099 1784950.379 600888.0595 233259.4903 518793.4925 1308469.532 1482870.828 1446875.609 639004.8385 655844.5455 2065469.264 1809769.412 1433574.147 1565888.438 Glutamine_15N2 1607451.005 918571.6616 1342585.314 4127845.163 3541586.616 4067416.227 1716904.048 1633395.694 174463.5287 1813661.176 1988135.872 1399162.723 1390508.586 837494.1839 1252448.484 1362000.679 2017604.816 1118536.21 1889212.158 1549648.213 1110264.238 2153295.503 1709818.023 2109121.625 Glutathione 788412311.6 764320967.2 788149321.4 844877697.4 747834266.2 728427686.9 118654837.8 139031894.7 78011014.31 200784191.2 212892679.4 201440700.6 409559397.5 406445930.3 426845727.6 113240541.1 119773126 115749375.4 175456322.9 158215052.9 54415423.68 95862005.64 79482640.74 93839499.86 Glyoxylic acid 368237.576 294936.8762 337093.7414 290155.0604 140088.655 165068.0456 415179.6533 384899.6682 676692.7859 294858.2086 149324.4352 235342.0666 288367.3846 271962.7846 243058.7752 212890.3371 227171.7769 187806.3377 314347.5664 267467.4991 451177.8202 367603.9275 450101.7715 348357.9857 Oxidized glutathione 13098625.31 14737931.9 14164635.61 9629041.617 9202221.233 10453583.1 4258651.22 5592524.863 7031819.671 3510594.093 3847354.164 3702500.709 14579472.53 15901574.29 15373243.48 1805259.018 2469442.693 1731421.229 9840120.218 9834559.367 6058035.998 4539615.77 4441161.902 4740847.149 Guanidinosuccinic acid 1095090.686 1051245.957 1162603.549 2393573.443 2180514.831 2129658.996 1241431.981 1137721.351 1277690.756 1501110.911 1750901.249 1655256.971 1259396.204 1149210.762 1107549.423 2171126.972 2309307.155 2397204.723 1431612.24 1306887.882 1759126.547 2052499.096 2042623.11 2219727.312 Gulose 998508.1766 727804.1398 6943.216105 1134138.651 828092.6864 10321.63343 365230.7317 0 1654200.386 1453965.322 38712.75398 1252971.782 1003359.575 925136.2874 959236.6013 858833.2108 933765.0153 672587.3468 1432411.305 25819.62064 3387680.882 1260186.461 1138716.1 1782798.647 Histamine 3335395.933 3319572.966 3019663.617 8078472.17 4990071.746 6220634.963 5016842.636 4749008.906 16601122.66 7657051.195 4263181.02 6227195.176 3446822.516 7714865.528 9353060.054 9196025.371 7369655.794 4207721.062 10709908.91 15001189.76 22476153.12 13378241.99 14946828.36 13813847.63 Histidine 131205312.4 114287481.7 112185939.1 317013272.2 266961067.8 259941450.3 89741854.98 114013049.3 247749517 176718232.4 139077398.6 165568757.4 112663671.6 96013722.66 82168354.73 186870031 179930714.2 152556361.3 147668785.7 173736467.5 416755354.4 236728739.2 217131177 220671729 Homogentisic acid 22992.46663 74497.82887 29136.01589 68391.50707 25966.62963 76391.98296 72198.98246 99901.49305 87438.45137 25000.13072 40663.90887 92666.83063 61947.4741 0 23861.34503 292271.7957 251288.7046 204614.8148 0 88755.7293 632846.2899 653538.9028 620209.4215 633064.6105 Homoserine 88565905.95 77375454.77 83098194.55 407313340.4 378226609.7 334782517.5 55383238.12 68902839.12 130084077.2 190543080.7 173651144.9 182490665.9 87847822.68 78289779.56 74501965 225877697.9 213842605.7 220589058.2 111604685.4 121463101.8 321268940.5 219006190.4 212899843 220378549.6 Hypotaurine 21032531.68 18271440.73 19663384 16177156.99 13479547.71 13088166.27 8627319.728 11138403.15 8082889.672 15977726.8 16037895.92 16278224.69 10844907.79 11409014.83 9632610.959 1221298.301 1177563.841 1006100.67 9474437.868 8750567.068 3487993.996 3269981.435 2982031.303 3703855.621 Hypoxanthine 3752328.551 3759131.455 3615906.21 1844115.486 1863496.214 1551621.969 10370950.75 14717296.81 26148073.37 431225.4646 285026.8744 898074.3002 22559279.14 15417488.1 13947905.62 357893.5127 440330.9564 321118.9341 29263363.66 37587908.13 3656209.645 1717514.648 1630082.573 1870323.088 Inosine 465960.6869 544613.974 0 0 110505.5744 0 0 488863.7943 0 0 0 43189.48769 150132.0047 117397.2991 0 0 0 0 103792.0803 81658.21888 0 0 19557.26513 0 Isoleucine 220911751.6 199116815.7 199283961.4 611791871.1 509686374.9 471252198.7 164785263.5 232860808 494393430.1 398054347.9 294801367.6 347347209.8 246094555.6 209817433 187195047.6 307598671 295112699.8 250395702.1 316214017.4 385887644.2 879280224.1 384486371 404519706.9 417307923.7 Isoleucine_13C1 13888719.34 12308909.76 16973816.81 41566972.59 37231182.02 33684293.4 11429851.42 16352920.77 35491910.41 28398332.82 20945915.66 24066809.04 16030664.07 16325799.06 12501423.34 21017376.87 19995725.05 16301503.31 22158685.33 27671460.32 59905003.37 25305085.19 28730050.06 27051284.71 Isoleucine_13C2 927791.7485 795879.1412 683966.1528 2900326.765 2115646.923 1968561.302 500039.9595 627717.5285 2538492.745 1573811.61 1006316.681 1403256.011 818854.3356 614589.1098 626032.7049 1341648.896 1145429.438 796355.2323 1772169.45 1500441.038 5093099.601 1595387.694 1865937.673 2012106.272 Isoleucine_15N1 69846067.97 60386848.95 71690025.95 103116582.3 91566212.57 83196338.42 9280106.473 13442203.62 22187703.34 28598716.74 25116600.78 26186994.41 12811748.67 15940533.45 10634617.18 26175885.68 24227073.87 24383824.32 5639076.359 10310437.63 20839992.94 11711748.34 12563480.76 12101456.84 Kynurenine 1118076.622 970973.7137 1137214.24 4605847.871 3375038.674 3244690.309 734345.0657 951217.5806 2149442.034 2266007.501 1524975.918 1982333.984 866598.0806 708775.8198 756079.2024 1794917.449 1792124.191 1622222.673 1461503.261 1614996.361 5197983.366 2209346.983 2382764.136 2117872.557 Alanine 25332379.52 23876046.47 24751250.78 171740628.6 159041293.3 161400467.5 11761636 15525383.69 17929717.72 137142872.2 161559256.7 144422884.7 69174283.15 65938705.61 70993455.52 21041249.46 21880689.89 20447273.59 73884069.84 73999362.05 28081364.08 29719618.3 25918502.39 31159601.14 Alanine_13C1 6563427.882 6299702.458 10085360.88 20283795.92 23989855.74 23419578.16 11089145.16 12072082.12 12561103.49 20423555.15 25227557.29 16859974.52 16913540.05 10115505.4 9314252.795 13919188.84 14936328.99 11435944.11 10927816.38 7692436.34 24633525.21 16228882.04 18888264.82 20664890.47 Carnitine 1015119508 986613671.8 1014509095 1192966453 1047796039 983429299.4 880141422.9 1177424666 972715205.5 736784634.2 742802534.1 804391453.3 865765932.4 802295973.9 878194443.4 76482940.04 75474887.1 67596284.93 627727343.1 618350706.1 164048462.7 104254035.8 110366970.5 114790670.2 Leucine 206752583.3 189821254.7 195633498.2 596749761 472476986.9 455916651.9 156829584.9 216187248.6 446063612.4 368672934.3 269408480.9 353446637.5 241347078.9 208841291.9 183330170.7 287465417.4 272762746 236785464.6 302644521.9 342366535.8 774992293.6 359727091.4 371651144.7 375054398.1 Leucine_15N1 48654254.97 45490906.45 50412866.63 71830470.25 58594938.18 53365324.13 5142517.324 6119973.636 7699911.908 9827592.845 7602609.579 8726192.626 5973297.445 5082078.838 4606420.805 8681218.075 8402758.949 8423079.375 2505460.621 4534405.569 15565548.21 8530150.27 8068248.639 8087232.707 Lipoamide 141883.3291 864895.4062 732533.5042 0 0 260860.4948 365341.1076 969712.1452 221285.8705 106410.5778 914341.4952 1109109.84 804548.4463 829345.6733 753396.2946 155438.891 584010.1322 417493.9959 1075383.161 772309.7197 235406.8981 397293.932 564184.6209 186027.9207 Ornithine 5362695.674 7371083.077 4250497.938 6686168.561 4252452.694 5110950.801 8484369.303 10037151.11 15236123.4 11171238.32 6869788.235 9554644.596 7816235.22 8287880.494 5427015.421 11724408.89 10701891.91 9473034.954 12037996.26 11336716.73 29019345.77 15956585.82 15890053.97 14873739.18 Lumichrome 391771.8155 494094.3056 282774.8218 385864.0674 322415.3205 275215.4457 278610.8981 591981.9531 1077734.929 426858.5952 313015.53 365981.0209 844248.7133 465099.5134 957464.6907 537349.0743 715151.4488 617920.9977 909395.0888 1127984.834 1964689.995 903205.2473 1142986.108 1063551.912 Lysine 68148021.81 63495280.93 62326134.16 142885172 103898114.5 104334542.5 77063401.13 111072472.4 243950278.4 140856801.4 87743088.64 114549982.1 112862571.6 102776831.1 79634599.35 124188821.8 109607526.9 83422995.26 135264067.9 161140194.5 399111116.3 154208405.4 166824168.6 162451219.9 Methionine 109847263.1 95075917.45 104599787.4 304190330.2 255831692.4 236494154.1 67944446.97 91100618.01 183814721.9 165851595.4 136658718.1 162153440.8 106757674.2 91343399.97 81427034.14 140469149.1 131437361.3 122040051.1 131691115.3 147636828.3 333949974.8 162143409.4 170031211.1 171923989.3 5'-Methylthioadenosine 4228023.242 5125798.369 4896264.034 5364548.608 4344316.036 2211155.973 1210050.613 1429810.333 1810546.183 2631088.388 2215599.259 2468934.4 2022217.939 1095648.326 2332594.287 12748998.91 12657973.11 12402742.5 1669988.319 1696274.109 29001494.54 14834282.99 14659816.28 16563702.05 N-6-Trimethyllysine 4924310.573 4332253.358 4220517.482 16549217 15865241.4 14758238.95 4091902.818 5110619.221 9016664.735 11004317.4 10578144.71 11276640.58 6213893.012 5585172.831 5626776.672 6169545.283 5659076.227 4615109.956 8122357.945 9214300.453 14645636.72 7628535.898 7815909.447 8008445.102 Dimethylarginine 6907806.767 6055367.549 6014124.489 16542088.28 14039648.81 13104895.78 5247263.81 6959689.982 13263826.74 11291215.38 8637859.626 10138521.72 7649868.012 6734465.292 5996169.146 6708650.233 5867426.996 5048215.221 8828038.417 9323963.105 19565457.22 9231055.983 9352354.569 9113227.116 N6-Isopentenyladenine 114331.4304 101586.1155 100110.7166 1059410.463 991863.3997 444479.6257 68846.00865 0 144067.1427 286567.9827 300157.0888 169055.4963 184254.1972 0 129336.5466 244610.8711 156659.5082 138043.6934 180569.2296 256005.327 292855.1618 331419.2475 128644.4871 98256.48093 N-Acetyl-D-galactosamine 2050271.465 2124282.516 2287199.342 1300821.442 1329849.872 1213805.384 1949838.376 2571523.701 2469534.562 1331208.158 1285651.699 1463563.356 1113486.495 1050004.616 1338472.575 122253.0623 132769.0998 163592.2095 925817.3439 907787.7311 809151.4373 326095.3807 0 181495.5626 N-Acetyl-D-glucosamine 2050271.465 2124282.516 2287199.342 1300821.442 1329849.872 1213805.384 1949838.376 2571523.701 2469534.562 1331208.158 1285651.699 1463563.356 1113486.495 1050004.616 1338472.575 122253.0623 132769.0998 163592.2095 925817.3439 907787.7311 809151.4373 326095.3807 366800.8998 181495.5626 N-Acetyl-mannosamine 2050271.465 2124282.516 2287199.342 1300821.442 1329849.872 1213805.384 1949838.376 2571523.701 2469534.562 1331208.158 1285651.699 1463563.356 1113486.495 1050004.616 1338472.575 122253.0623 132769.0998 163592.2095 925817.3439 907787.7311 809151.4373 326095.3807 366797.9331 181495.5626 N-Acetylneuraminic acid 1554338.156 1935912.472 1858520.949 1821260.966 1953522.567 1515483.954 2448747.89 2799805.784 2269869.864 1527749.799 1611276.118 1562358.33 501317.6167 347251.9182 356623.8413 973552.8153 880690.7439 809939.092 497830.1183 502627.1816 1342109.731 650476.3306 1010842.071 1039879.775 N-Acetylserotonin 406546.0544 668826.0351 544554.3591 585026.273 512524.6635 244897.5099 447093.1662 514449.4511 298160.7542 473781.1605 471590.9104 680006.5416 318767.036 114668.2888 265497.8949 629783.6523 626938.7196 661510.6396 427393.3137 316561.7365 458881.4718 600687.9759 760615.2185 613974.8728 NADP+ 43503.74674 169257.6216 109006.3624 0 18399.25789 29379.69802 95924.98955 29889.97841 219458.4563 99687.32484 32302.38392 40718.284 291086.7226 577743.4886 398343.7705 68488.22564 0 51630.63301 268831.8599 453747.7288 59201.5326 21174.50631 19590.45161 42857.26941 NADPH 198497.5579 52680.06084 53475.50177 78999.62694 29692.79617 0 24431.72863 0 53572.03476 18632.95521 0 21296.81707 96123.38466 20615.68072 139782.1636 42105.03216 39703.32348 22156.70846 51685.75318 101066.1588 114122.5888 60548.68974 17929.58903 35814.67711 N(2)-Acetyllysine 1323403.888 1596780.507 1290961.178 4320725.763 3164069.911 3793455.419 1934905.385 1276742.553 2007140.006 1310370.747 1261513.534 2211814.47 2653544.339 1799839.68 2184275.973 1394213.45 1894882.015 1389530.794 947684.2909 1714713.487 3121833.773 1529927.803 2204381.583 1703943.002 N-Formylglycine 853554.1014 795409.2767 863029.329 2519736.949 1859720.857 2418838.722 369017.8894 370668.7141 674164.7094 1007311.666 938415.4715 1007342.517 998213.2232 1114910.791 849380.8056 787444.0192 523506.3217 501588.032 638940.168 779702.4452 1260286.874 608128.4592 691776.1604 588854.7002 Niacinamide 106956714.7 86960232.37 94499951.95 130566783.3 86181863.76 69128206.55 122409285.9 164979055.1 370416444.3 178826554.3 105304341 149425361.9 146482132.9 103152737.4 107257113.3 171200122 149887142.1 119704097.6 165892703 225013742.9 606893320.6 235391528.5 247179287.9 232859015.8 N-METHYL-ALANINE 13791729.81 15533332.69 18177764.2 15014389.21 13766343.79 14252390.75 11930489.62 10790068.76 13247497.17 13384226.59 11081967.79 16236200.75 11157031.38 8872498.179 7643315.394 9951272.85 10744688.21 10215474.52 13756470.5 12070218.82 16845230.55 11105419.18 11902618.81 10748569.59 Norleucine 206749163.4 188456818.8 196299961.9 596645427.3 472391783.5 455916651.9 156687349 216005172.9 446063612.4 368672934.3 269408480.9 353446637.5 241185964.8 208794830.8 183410952.7 287529250.1 272762746 236785464.6 302647156.7 342367839.3 774992293.6 359739643.8 371499112.7 375039462.5 Norvaline 147721958.3 146321754.9 150024276 444340896.2 359191169.8 314438386.4 211189613.2 196877010.9 275546764 255397853.2 175265208.7 293381266.9 147539836.8 236216000.3 166937498.3 269014377 316985151 254581328.2 221367564.6 356342634.2 549570431.5 404893551.4 254495001 250916269.9 CAR 2:0 658427079.1 647226078.6 659502288.9 1603939787 1412177152 1334000468 165859889.7 244428735.4 191386542.2 188294338.5 188349365.9 199284384.4 852477608.9 836524818.9 925848354.6 73896325.36 93010162.92 80078969.8 1210292019 1169999017 58625827.57 41447211.11 39649007.84 40129701.62 Pantothenic acid 758001510.3 703723541.2 722750268.1 1326285007 1215098266 1084533493 224264373.6 308443384.2 440523277.4 495520380.7 440096741.7 506077173.7 1483762598 1366333220 1510359705 1150362957 1258942198 1200843111 895330765.6 954999703.4 1261655779 1036930090 1001492600 1058874402 Phenylalanine 335682233.3 291812238.2 324084550.5 905186168.8 756590297.1 686822991.8 188489213.5 262963631.6 521258818.7 484724947.1 373376242.6 471463526.5 288454514.3 238877566.3 220978182.4 353061100.4 336838752.4 299157466.1 345133399.1 412470131.9 884025612.6 435992303.6 450512297.1 441865129.1 Choline phosphate 7996329694 7757369514 8131160326 9584085176 8645665195 8326196470 5286045325 6853543242 5562727494 7395182786 7978177464 7880644997 6720147634 6699249703 6475899201 5313434987 5651939499 5376450483 5857613604 5761542746 5535063948 5599772823 5285665225 5643500851 Octopamine 2125799976 1947069772 1894002026 5295410052 4704527658 5073244794 1330889292 1685935773 2694350363 3389398539 3121722883 3266470470 2397515180 2148771782 2000905943 3355904996 3263885552 3181067163 2558726416 2681737725 4350020992 3291262073 3224115588 3216954626 Proline 902770925.7 826711883.6 917300674.8 938333087.9 854128247.8 835741955.5 365709409.6 471638884 449747593.6 564483836.9 595852440.4 620045396.2 272958623.9 255634370.8 245657257.5 113346896.9 119254040.7 103186424.1 305317642.2 310677358.9 267612599.3 197108988.5 181553334.3 194045265.5 Pyridoxamine 1028960.002 1592109.959 983850.6899 1853953.86 1239584.919 1666152.263 653601.8709 1124113.105 1002182.016 785440.8386 1118431.613 1199922.486 1386253.725 1208147.436 955548.0195 489379.215 473065.2017 263148.8415 1238967.794 998119.5925 1374250.133 826933.8346 758867.8156 1101391.599 Pyridoxine 293608072.3 284864003.1 280552308.3 395105919.9 320354917.5 266032577 332011881.8 448212248.3 729098748.7 435474262.5 285540923.6 375872183.2 271819864 185625835.9 195449403 297599770.7 279289127.7 223780804.2 396180096.9 460138937.1 1003926254 407075850.8 442952985.2 438890054.6 S-Adenosylhomocysteine 2406661.979 2272539.498 2542123.875 1374265.253 1287699.925 1304894.698 908670.3938 1399012.756 1243828.981 482704.5338 854616.6762 528278.2739 315956.7971 190042.9021 282339.5272 138035.7986 155720.529 138626.5844 318270.5561 300457.3238 97566.42588 103394.8338 123762.886 288627.5455 Sarcosine 25136125.67 23876046.47 24705886.65 171739547.2 159041293.3 161400467.5 11760041.13 15703555.02 17940687.68 137142872.2 161557263.5 144422884.7 69174182.06 65938705.61 71117228.98 21036822.07 21674580.49 20447273.59 74024403.56 74014945.71 28089880.83 29755519.32 25768658.43 31165328.75 S-Carboxymethyl-cysteine 0 0 33164.92162 35197.43826 70403.31016 0 64793.40465 41107.24273 34133.7963 0 33023.44469 0 0 0 0 30077.54168 0 66978.96965 98805.83084 79873.85911 27064.8724 30091.2899 69340.94696 0 Serine 5976471.722 6787773.812 5921688.169 13943408.98 12570172.8 11981130.2 3284613.299 4279120.11 8622135.62 13339277.55 11794319.41 12768405.72 6462287.795 5390490.381 5038051.689 12601570.53 12462199.24 11189393.28 8760793.075 9629659.271 24448156.1 17704563.89 15751252.89 17481276.11 Taurine 294651288.8 277299097.2 280039492.8 288353886.3 255287925.5 250500594.8 152417331.5 215053349.8 148842422.8 305226747.6 321193885.1 319950794.1 175797885.4 178502097.1 177873101.7 28494870.98 30032200.38 30162882.21 188727924.4 165291340 76825748.64 82981689.72 73704015.54 83707212.5 Threitol 1143061.243 1249889.2 1285317.234 463071.6932 470224.9869 484457.4309 394439.8934 545251.4775 584629.152 273744.6736 257545.0897 359043.9587 782905.6778 470475.9184 502031.5285 230198.6839 152012.4811 89677.22117 583011.8014 606503.3206 552200.0497 190855.6575 380784.5315 130526.2235 Thymine 57609.84263 135198.9524 95498.5603 93046.8896 129592.1341 44232.10489 265653.2289 393641.2713 443161.0655 87662.9226 73969.68408 166520.1124 47771.46841 0 0 246496.7061 126304.6854 214779.8015 148829.6536 221760.9829 1017768.618 306554.3267 469297.6683 255733.2213 Trigonelline 12930823.47 13453484.57 13575072.71 9932792.989 9399311.596 8530243.327 7875905.327 10741147.44 10593756.66 6889932.98 7857929.515 8519443.921 6179506.833 5564827.189 6232107.977 2399393.443 2156620.685 2077141.482 5244276.784 4859702.989 4028617.942 2796214.753 2728582.694 2581204.679 Tryptophan 44337188.8 39922330.96 43942811.23 114727552.1 98091097.95 88223567.8 25967615.01 36550442.97 68292118.54 62513838.85 51902406.5 62194689.24 37571539.4 30212989.36 28566647.78 44750357.24 40917262.57 38768532.44 47346865.7 53485199.13 113250991.2 53690407.15 55370864.57 54383952.71 Tyrosine 103734136.4 101020704 104427876.8 277835232.8 225061789 227450649 74600211.98 98469360.37 191677296.4 179942356.1 150642259.1 167311193.4 113167718.8 99432164.38 91938169.71 148335317.4 137734048.2 122040180.3 137122095.5 154387122.7 338832001.7 172526965.7 165931299 169890265.8 UDP-N-acetylgalactosamine 0 0 0 1454503.499 1294947.219 0 11773977.18 0 14061602.6 0 0 0 3977856.426 4062607.167 4318726.9 849642.4645 1212536.671 999196.117 6658505.997 7383118.526 1756242.675 1769667.461 1271220.86 2014558.481 Valine 146030240.5 147938298.2 147909464.6 443594496 359373177.3 315243293 231604073.1 195831898.7 273135320.5 257921874.2 175084312.3 290251083.9 147775367.2 197537335.5 173576514.7 295630210 280431282.6 256910780.5 222015752.4 284736949.5 548724211.5 334856597.5 257549616.7 382514628.9 XMP 12937.28879 12538.24543 13421.50813 1813.962765 871.3870178 0 19796.06929 26654.06926 16243.67908 3720.677033 3482.878948 2985.832201 3723.568524 3580.559638 1211.270467 21388.25635 13784.01621 19069.41933 893.9691304 3989.546243 3685.643055 3690.031582 2166.374073 3643.026229 Xylose 288698.4209 266444.1082 246721.8007 547322.0384 620709.8382 603194.6778 218585.1918 198005.841 402675.4128 345820.8381 441522.6908 372479.3387 230446.8132 298272.1094 202770.7344 322215.2628 305454.4896 348732.9406 294991.0182 342927.7397 563050.9328 399528.4099 304007.207 307574.6743 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention index Quantified m/z PubChem ID KEGG ID 1-Aminocyclopropanecarboxylic acid 6.86 102.05496 535 C01234 1-Methyladenosine 11.3 282.11968 27476 C02494 1-Methyl nicotinamide 12.3 138.07876 457 C02918 Aminoisobutyric acid 7.45 104.07061 6119 C03665 Quinaldic acid 4.1 174.05496 7124 C06325 3-Methoxytyramine 8.03 168.10191 1669 C05587 3-Methyladenine 4.8 150.07742 135398661 C00913 3-Methylhistamine 7.5 126.10257 69520 . 3-Methylhistidine 6.97 170.0924 64969 C01152 4-Acetamidobutanoic acid 4.98 146.08117 18189 C02946 4-Guanidinobutanoic acid 8.38 146.0924 500 C01035 5-Amino-levulinic acid 7.66 132.06552 137 C00430 5-Hydroxy-tryptophan 7.97 221.09207 439280 C00643 5-Methylcytosine 4.66 126.06619 65040 C02376 6-Hydroxydopamine 7.42 170.08117 4624 . Acetylcholine 7.78 147.12538 187 C01996 Adenine 4.38 136.06177 190 C00147 Allothreonine 7.89 120.06552 99289 C05519 alpha-Aminoadipic acid 9.22 162.07608 469 C00956 3-Aminoisobutanoic acid 7.7 104.07061 64956 C05145 Anserine 7.56 241.12952 112072 C01262 Arginine 13.19 175.11895 6322 C00062 Asparagine 8.46 133.06077 6267 C00152 Asparagine_15N1 8.46 134.0578 Asparagine_15N2 8.46 135.05484 beta-Alanine 8.64 90.05496 239 C00099 Betaine 5.62 118.08626 247 C00719 NAD+ 8.62 664.1164 5893 C00003 Carnosine 8.77 227.11387 439224 C00386 Choline 9.75 105.11482 305 C00114 cis-4-Hydroxy-D-proline 8.37 132.06552 440014 C03440 Citrulline 9.09 176.10297 9750 C00327 Creatine 8.09 132.07675 586 C00300 Creatinine 4.56 114.06619 588 C00791 Cystathionine 9.83 223.0747 439258 C02291 Cystine 9.85 241.03112 67678 C00491 Cytidine 6.13 244.0928 6253 C00475 Cytosine 5.45 112.05054 597 C00380 D-Alanine 8.11 90.05496 71080 C00133 D-Alanine_13C1 8.11 91.05831 D-Alanine_13C2 8.11 92.06166 D-Alanine_15N1 8.11 91.05199 3-Dehydroxycarnitine 7.16 146.11756 134 C01181 Dethiobiotin 3.95 215.13902 445027 C01909 Diethanolamine 7.88 106.08626 8113 C06772 4a-Carbinolamine tetrahydrobiopterin 6.51 240.10912 119055 C02953 Dihydrouracil 8.18 115.0502 649 C00429 2-Amino-2-deoxy-D-mannose 7.81 180.08665 440049 C03570 D-Ornithine 11.73 133.09715 71082 C00515 Ethyl 3-indoleacetate 2.23 204.10191 13067 NA Galactosamine 8.21 180.08665 3034366 NA Glucosaminic acid 9.97 196.08156 73563 C03752 Glucosamine 7.88 180.08665 439213 C00329 Glutamine_13C1 8.48 148.07977 Glutamine_13C2 8.48 149.08313 Glutamine_13C3 8.48 150.08648 Glutamine_13C4 8.48 151.08984 Glutamine_13C5 8.48 152.09319 Glutamine_15N1 8.48 148.07345 Glutamine_15N2 8.48 149.07049 Glutathione 9.5 308.09108 124886 C00051 Glyoxylic acid 7.94 72.99312 760 C00048 Oxidized glutathione 613.15924 65359 C00127 Guanidinosuccinic acid 9.51 174.05203 439918 C03139 Gulose 7.97 179.05611 10130220 C15923 Histamine 11.65 112.08692 774 C00388 Histidine 11.66 156.07675 6274 C00135 Homogentisic acid 5.2 167.03498 780 C00544 Homoserine 8.32 120.06552 12647 C00263 Hypotaurine 8.55 110.02703 107812 C00519 Hypoxanthine 5.21 137.04579 135398638 C00262 Inosine 5.59 269.08805 135398641 C00294 Isoleucine 5.85 132.10191 6306 C00407 Isoleucine_13C1 5.85 133.10526 Isoleucine_13C2 5.85 134.10861 Isoleucine_15N1 5.85 133.09894 Kynurenine 5.4 209.09207 161166 C00328 Alanine 8.16 90.05496 5950 C00041 Alanine_13C1 8.16 91.05831 Carnitine 7.19 162.11247 10917 C00318 Leucine 5.38 132.10191 6106 C00123 Leucine_15N1 5.38 133.09894 Lipoamide 2.52 206.06678 863 C00248 Ornithine 11.72 133.09715 6262 C00077 Lumichrome 2.8 243.08765 5326566 C01727 Lysine 12.71 147.1128 5962 C00047 Methionine 5.95 150.05833 6137 C00073 5'-Methylthioadenosine 2.76 298.09684 439176 C00170 N-6-Trimethyllysine 11.4 189.15975 440120 C03793 Dimethylarginine 10.64 203.15025 123831 C03626 N6-Isopentenyladenine 2.68 204.12437 92180 C04083 N-Acetyl-D-galactosamine 6.02 222.09721 35717 C01074 N-Acetyl-D-glucosamine 6.34 222.09721 439174 C00140 N-Acetyl-mannosamine 6.54 222.09721 439281 C00645 N-Acetylneuraminic acid 8.03 310.11326 3568 C00270 N-Acetylserotonin 2.86 219.1128 903 C00978 NADP+ 10.69 744.08273 5886 C00006 NADPH 10.29 746.09838 5884 C00005 N(2)-Acetyllysine 8.34 189.12337 192590 C12989 N-Formylglycine 6.15 104.03422 75606 NA Niacinamide 3.33 123.05529 936 C00153 N-METHYL-ALANINE 7.03 104.07061 Norleucine 5.25 132.10191 21236 C01933 Norvaline 6.3 118.08626 439575 C01799 CAR 2:0 5.34 204.12303 7045767 C02571 Pantothenic acid 4.41 220.11795 6613 C00864 Phenylalanine 4.87 166.08626 6140 C00079 Choline phosphate 9.06 184.07332 1014 C00588 Octopamine 7.73 154.08626 440266 C04227 Proline 6.76 116.07061 145742 C00148 Pyridoxamine 5.34 169.09715 1052 C00534 Pyridoxine 3.86 170.08117 1054 C00314 S-Adenosylhomocysteine 7.3 385.12886 439155 C00021 Sarcosine 7.67 90.05496 1088 C00213 S-Carboxymethyl-cysteine 8.89 180.03251 1080 C03727 Serine 9.02 106.04987 5951 C00716 Taurine 8.37 126.02194 1123 C00245 Threitol 6.21 121.05063 169019 C16884 Thymine 3.3 127.0502 1135 C00178 Trigonelline 5.94 138.05496 5570 C01004 Tryptophan 5.9 205.09715 6305 C00078 Tyrosine 6.9 182.08117 6057 C00082 UDP-N-acetylgalactosamine 9.61 608.08885 1167 C00203 Valine 6.55 118.08626 6287 C00183 XMP 11.63 363.03474 73323 C00655 Xylose 6.97 149.04555 135191 C00181 METABOLITES_END #END