#METABOLOMICS WORKBENCH ychen209_20231014_221515 DATATRACK_ID:4401 STUDY_ID:ST002936 ANALYSIS_ID:AN004815 PROJECT_ID:PR001819 VERSION 1 CREATED_ON October 18, 2023, 7:57 am #PROJECT PR:PROJECT_TITLE O-GlcNAcase activity maintains stress granules for proximity-enhanced ATP PR:PROJECT_TITLE production to ensure recovery from stress PR:PROJECT_SUMMARY Accurate disassembly of stress granules (SGs) after environmental stimuli PR:PROJECT_SUMMARY release is essential for cells to maintain homeostasis , which requires PR:PROJECT_SUMMARY ATP-consuming processes. However, the molecular mechanism whereby regulation of PR:PROJECT_SUMMARY SGs programmatically disassembly and ATP restoration remain poorly understood in PR:PROJECT_SUMMARY mammalian cells. Here we found that defect of OGA in cells leads to aggregates PR:PROJECT_SUMMARY formation, severe autophagy and eventually apoptosis during stress recovery. PR:PROJECT_SUMMARY OGA, which localized in SGs, had no effect on SGs formation but could protect PR:PROJECT_SUMMARY SGs from rapid disassembly during stress recovery stage. Then the SGs localized PR:PROJECT_SUMMARY glycolysis-related enzymes were reserved and concentrated in SGs during stress PR:PROJECT_SUMMARY release for ATP production in a proximity manner, which was vital to guarantee PR:PROJECT_SUMMARY cells resistant to stress and survival during recovery. Finally, supplementation PR:PROJECT_SUMMARY of ATP to OGA knockdown cells during stress recovery significantly rescue cell PR:PROJECT_SUMMARY from aggregates, autophagy and apoptosis. Together, these results describe a PR:PROJECT_SUMMARY brand new mechanism on how OGA regulates the programmed disassembly of stress PR:PROJECT_SUMMARY granules and restoration of ATP to safeguard cell viability in a very precisely PR:PROJECT_SUMMARY programmed process, whose rate is rigorous regulated. PR:INSTITUTE Zhejiang University PR:DEPARTMENT Life Sciences Institute PR:LABORATORY Shixian Lin PR:LAST_NAME Chen PR:FIRST_NAME Yulin PR:ADDRESS Life Sciences Institute, Zhejiang University, Hangzhou, Zhejiang province, China PR:EMAIL ychen209@qq.com PR:PHONE 18868107794 #STUDY ST:STUDY_TITLE O-GlcNAcase activity maintains stress granules for proximity-enhanced ATP ST:STUDY_TITLE production to ensure recovery from stress (Part 2) ST:STUDY_SUMMARY Accurate disassembly of stress granules (SGs) after environmental stimuli ST:STUDY_SUMMARY release is essential for cells to maintain homeostasis , which requires ST:STUDY_SUMMARY ATP-consuming processes. However, the molecular mechanism whereby regulation of ST:STUDY_SUMMARY SGs programmatically disassembly and ATP restoration remain poorly understood in ST:STUDY_SUMMARY mammalian cells. Here we found that defect of OGA in cells leads to aggregates ST:STUDY_SUMMARY formation, severe autophagy and eventually apoptosis during stress recovery. ST:STUDY_SUMMARY OGA, which localized in SGs, had no effect on SGs formation but could protect ST:STUDY_SUMMARY SGs from rapid disassembly during stress recovery stage. Then the SGs localized ST:STUDY_SUMMARY glycolysis-related enzymes were reserved and concentrated in SGs during stress ST:STUDY_SUMMARY release for ATP production in a proximity manner, which was vital to guarantee ST:STUDY_SUMMARY cells resistant to stress and survival during recovery. Finally, supplementation ST:STUDY_SUMMARY of ATP to OGA knockdown cells during stress recovery significantly rescue cell ST:STUDY_SUMMARY from aggregates, autophagy and apoptosis. Together, these results describe a ST:STUDY_SUMMARY brand new mechanism on how OGA regulates the programmed disassembly of stress ST:STUDY_SUMMARY granules and restoration of ATP to safeguard cell viability in a very precisely ST:STUDY_SUMMARY programmed process, whose rate is rigorous regulated. This is a continuation of ST:STUDY_SUMMARY study ST002927 where a different set precursor/product ions were chosen for MS. ST:INSTITUTE Zhejiang University ST:DEPARTMENT Life Sciences Institute ST:LABORATORY Shixian Lin ST:LAST_NAME Chen ST:FIRST_NAME Yulin ST:ADDRESS Life Sciences Institute, Zhejiang University, Hangzhou, Zhejiang province, China ST:EMAIL ychen209@qq.com ST:PHONE 18868107794 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #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 - QC-1 Factor:QC RAW_FILE_NAME=00QC; Other=QC-1 SUBJECT_SAMPLE_FACTORS - QC-2 Factor:QC RAW_FILE_NAME=00QC; Other=QC-2 SUBJECT_SAMPLE_FACTORS - QC-3 Factor:QC RAW_FILE_NAME=00QC; Other=QC-3 SUBJECT_SAMPLE_FACTORS - C1 Factor:noStressHeLa RAW_FILE_NAME=01C1; Other=noStressHeLa-1 SUBJECT_SAMPLE_FACTORS - C2 Factor:noStressHeLa RAW_FILE_NAME=02C2; Other=noStressHeLa-2 SUBJECT_SAMPLE_FACTORS - C3 Factor:noStressHeLa RAW_FILE_NAME=03C3; Other=noStressHeLa-3 SUBJECT_SAMPLE_FACTORS - C4 Factor:noStressKDOGA RAW_FILE_NAME=04C4; Other=noStressKDOGA-1 SUBJECT_SAMPLE_FACTORS - C5 Factor:noStressKDOGA RAW_FILE_NAME=05C5; Other=noStressKDOGA-2 SUBJECT_SAMPLE_FACTORS - C6 Factor:noStressKDOGA RAW_FILE_NAME=06C6; Other=noStressKDOGA-3 SUBJECT_SAMPLE_FACTORS - C7 Factor:StressHeLa RAW_FILE_NAME=07C7; Other=StressHeLa-1 SUBJECT_SAMPLE_FACTORS - C8 Factor:StressHeLa RAW_FILE_NAME=08C8; Other=StressHeLa-2 SUBJECT_SAMPLE_FACTORS - C9 Factor:StressHeLa RAW_FILE_NAME=09C9; Other=StressHeLa-3 SUBJECT_SAMPLE_FACTORS - C10 Factor:StressKDOGA RAW_FILE_NAME=10C10; Other=StressKDOGA-1 SUBJECT_SAMPLE_FACTORS - C11 Factor:StressKDOGA RAW_FILE_NAME=11C11; Other=StressKDOGA-2 SUBJECT_SAMPLE_FACTORS - C12 Factor:StressKDOGA RAW_FILE_NAME=12C12; Other=StressKDOGA-3 SUBJECT_SAMPLE_FACTORS - C13 Factor:RecoveryHeLa RAW_FILE_NAME=13C13; Other=RecoveryHeLa-1 SUBJECT_SAMPLE_FACTORS - C14 Factor:RecoveryHeLa RAW_FILE_NAME=14C14; Other=RecoveryHeLa-2 SUBJECT_SAMPLE_FACTORS - C15 Factor:RecoveryHeLa RAW_FILE_NAME=15C15; Other=RecoveryHeLa-3 SUBJECT_SAMPLE_FACTORS - C16 Factor:RecoveryKDOGA RAW_FILE_NAME=16C16; Other=RecoveryKDOGA-1 SUBJECT_SAMPLE_FACTORS - C17 Factor:RecoveryKDOGA RAW_FILE_NAME=17C17; Other=RecoveryKDOGA-2 SUBJECT_SAMPLE_FACTORS - C18 Factor:RecoveryKDOGA RAW_FILE_NAME=18C18; Other=RecoveryKDOGA-3 #COLLECTION CO:COLLECTION_SUMMARY Care was taken to quench cells quickly to minimize oxidation and degradation. CO:SAMPLE_TYPE Cultured cells #TREATMENT TR:TREATMENT_SUMMARY HeLa cells of shControl or shOGA were treated with no stress, stress by 1 M TR:TREATMENT_SUMMARY sorbitol for 1 hr, or recovery from stress for 2 hr. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Briefly, equal confluency of cells in 6-well plate with 3 biological replicates SP:SAMPLEPREP_SUMMARY were rinsed by 1 mL HPLC-grade water rapidly and immediately quenched by SP:SAMPLEPREP_SUMMARY directly added by 1 mL liquid nitrogen to the plate. Then, 1 mL ice-cold 90% MC SP:SAMPLEPREP_SUMMARY buffer (MC, 9: 1 MeOH: CHCl3. 90% MC, 9 : 1 MC: water) with 5 µM methionine SP:SAMPLEPREP_SUMMARY sulfone as internal signal was added to each well of plate and the cells were SP:SAMPLEPREP_SUMMARY scraped and transferred to1.5-mL tubes. Extracts were centrifuged at 4 ℃ for 5 SP:SAMPLEPREP_SUMMARY min at 16,000 xg and the supernatants were transferred to new clean 1.5-mL tubes SP:SAMPLEPREP_SUMMARY and equal volume of each sample was pooled for the QC sample. Finally, the SP:SAMPLEPREP_SUMMARY extracts were dried using vacuum concentrator system and store at -80 ℃ until SP:SAMPLEPREP_SUMMARY analysis. For targeted analysis, the dried extracts were resuspended by 100 µL SP:SAMPLEPREP_SUMMARY 60% acetonitrile and centrifuged at 4 ℃ for 15 min at 15,000 xg after 30 min SP:SAMPLEPREP_SUMMARY incubation at 4 ℃. Only the supernatant was transferred to autosampler vials SP:SAMPLEPREP_SUMMARY for MS analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Shimadzu 20AD CH:COLUMN_NAME Merck SeQuant ZIC-HILIC (150 x 2.1mm,5um) CH:SOLVENT_A 100% water; 20 mM ammonium carbonate CH:SOLVENT_B 100% acetonitrile CH:FLOW_GRADIENT 0.01 min 80% B, 20 min 20% B, 20.5 min 80% B, 24 min 80% B. CH:FLOW_RATE 0.15 mL/min CH:COLUMN_TEMPERATURE 45 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex Triple Quad 5500+ MS:INSTRUMENT_TYPE QTRAP MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS The raw data were extracted with the software Analyst v1.7.2 and OS v1.7. This MS:MS_COMMENTS is a continuation of study ST002927 where a different set precusror/product ions MS:MS_COMMENTS were chosen for MS. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak intensity MS_METABOLITE_DATA_START Samples QC-1 QC-2 QC-3 C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 C15 C16 C17 C18 Factors Factor:QC Factor:QC Factor:QC Factor:noStressHeLa Factor:noStressHeLa Factor:noStressHeLa Factor:noStressKDOGA Factor:noStressKDOGA Factor:noStressKDOGA Factor:StressHeLa Factor:StressHeLa Factor:StressHeLa Factor:StressKDOGA Factor:StressKDOGA Factor:StressKDOGA Factor:RecoveryHeLa Factor:RecoveryHeLa Factor:RecoveryHeLa Factor:RecoveryKDOGA Factor:RecoveryKDOGA Factor:RecoveryKDOGA urea 761462.7252 791874.7775 791192.5317 805460.7069 644138.9649 1030367.718 648198.4817 544231.1843 473270.1838 451345.5217 465735.6478 565873.0597 742335.2349 534701.7438 427914.3547 1396803.065 892121.4131 987734.1917 842710.3818 1293391.357 686832.2122 ethanolamine-1 96433.81603 93584.06061 75102.11197 52691.69525 114048.9864 83691.9632 88356.19513 90728.31951 140808.5298 46908.35192 115273.7994 69060.32496 127326.9117 132340.1317 104684.7256 99387.76543 97975.27398 130958.0992 106281.4068 104447.8565 163353.024 imidazole 340520.9297 345546.5424 292287.3166 215221.451 97911.97777 188339.5402 97403.96156 98435.59683 87338.98515 109458.1657 134284.8748 223922.1182 220957.3824 66214.39137 53394.52238 1363129.34 133537.7944 1115913.593 78802.65018 66274.5652 86153.18391 glycine N/A N/A N/A 4515.356633 6024.815591 3515.783914 N/A N/A N/A N/A N/A N/A N/A N/A N/A 4015.215945 N/A N/A N/A N/A N/A alanine 4523336.729 4454969.141 4090754.801 12593341.98 9248823.325 17007286.8 7470338.14 5963323.657 6580077.27 1076398.07 1000283.167 1072858.877 1015328.069 762717.1993 725097.2668 4454882.959 3016361.701 4433516.751 1269880.775 1748474.173 1085988.683 betaine aldehyde 1469668.686 34608.9026 28245.7917 108578.7033 76065.79589 51883.16794 1011332.59 1080838.624 40377.10889 132497.0097 42849.14105 80025.20207 62450.81775 41110.34456 74212.87344 N/A 126023.1604 39196.56152 48564.56205 57550.65505 N/A choline 5083265.347 6071000.354 5403298.323 4704229.999 3370236.048 5502726.301 5022144.054 4071043.731 4114397.834 3412265.197 3540012.401 3214930.693 6743916.117 5219476.571 5176248.121 8208008.75 4625212.095 7613687.59 5245288.697 6471983.175 4357719.128 4-aminobutyrate 126896.5334 138547.5281 207858.5298 295079.2067 293292.5972 364091.9439 302258.795 259121.9835 265181.3397 65239.83596 100923.149 65164.0244 61216.34116 144069.0208 57210.0165 53695.25265 36634.69752 44645.9257 51154.0458 31626.76488 22087.81409 dimethylglycine 573003.9794 681060.3617 584487.7941 514183.6189 425947.1901 521663.3581 616111.0139 427280.5625 500243.4772 365437.1608 365312.7846 362832.6782 713999.3804 628464.2433 638994.1714 837473.5863 568159.1172 807051.6113 635521.9983 708284.1098 556272.9408 serine 3977815.569 4059802.249 3839987.939 6375959.403 5017432.219 8442507.158 6652801.717 5263914.34 5709502.817 1788332.207 1685080.441 1854296.618 1738201.275 1404377.542 1226057.838 8872387.853 5691748.803 9081275.621 3102976.713 3746047.331 2541264.616 cytosine 861969.643 303274.3048 230496.9687 159910.602 1321161.58 68632.93205 409059.4538 342033.275 184753.7362 32800.08774 261390.1977 277795.9307 831045.1434 131487.4056 167571.1354 981819.7452 670008.567 526300.466 2006941.055 63934.8874 615643.8352 creatinine 1434105.849 1304818.029 1466423.619 1937021.05 1296521.784 2190365.909 1230579.65 1053560.612 883290.5221 805258.1523 849573.9336 806706.3355 860273.6058 730535.5507 574348.5531 3807994.744 1751719.643 2395749.402 2062827.614 2863682.292 1396632.059 proline 17484481.06 17234323.14 16594838.48 43956729.56 31705603.16 58975680.71 31842432.25 26206066.42 27250823.1 5628592.793 5388756.559 5582688.926 5044388.295 3951574.794 3732418.825 19379987.53 14193851.39 23242490.85 4732018.991 6404014.96 4329453.959 indole 58742.53021 43177.96523 43678.20267 85857.51309 46193.85343 142415.7376 80336.05959 63760.77762 46189.72197 23092.00945 29115.40113 32131.33777 30124.56641 16563.45632 14055.50955 91381.55507 55199.61229 98407.58234 32127.60069 46189.56198 37152.85293 betaine 7343170.577 7297840.516 7793294.161 12361459.29 8952930.103 17435343.99 9309322.718 8162118.296 7747390.578 7454466.183 6989903.542 7462430.175 9316337.569 6685845.001 5351187.214 10635957.64 5123617.176 7990891.107 4748039.448 7216902.576 3529810.448 valine 868333.6071 907050.9925 867790.6504 1648262.233 1232176.41 2110264.152 1115391.21 942365.0472 1023843.297 372701.0735 398290.043 423290.6388 394787.0055 293805.2859 265665.1257 1885470.123 1095013.336 1642057.019 746666.9726 1100025.383 485232.5056 threonine 14208052.76 15261080.18 14062257.22 34325591.49 22886186.92 45496522.28 23055381.21 18154366.88 18400412.47 5719939.302 5695670.016 5720036.593 5364601.8 4509881.418 3868855.153 26466099.91 16673579.47 23757467.59 9423605.048 11987433.02 7124194.966 homoserine 5012.840242 N/A N/A N/A 3513.057467 N/A 4518.595147 N/A 3513.269922 7523.185782 N/A N/A N/A N/A N/A N/A 5522.835456 N/A N/A N/A N/A purine 24599.27521 23091.62746 31127.04928 48199.48372 44686.64523 79835.36278 35142.41377 32634.20374 38660.21767 12051.36344 23595.85374 15563.35583 17070.46211 12551.6533 12050.00636 62760.334 32636.20342 55224.64469 19077.60929 31127.28213 20081.36653 cysteine 4518.290992 N/A N/A 2007.498 N/A N/A 7531.35752 2508.549189 N/A N/A N/A N/A 4015.269174 N/A N/A N/A N/A 3012.237635 N/A N/A N/A creatine 22876386.26 22379409.73 21826225.49 29809998.07 18165083.33 42429146.7 30900800.7 24711452.57 25133031.27 27562626.76 25136514.35 27819045.5 48479769.18 34851004.14 32228548.08 13046886.78 7898986.397 12051149.58 5218790.556 7808987.139 3943173.541 NICOTINAMIDE 1905681.268 1938457.068 1571908.448 2028005.462 1168612.835 2144212.274 1191943.355 1030144.482 742681.9441 1014514.155 1166931.527 942471.3136 1040288.396 984503.099 689018.4049 4424519.112 2036204.502 2632706.876 2582104.919 3815652.427 1413352.797 IMIDAZOLECETIC ACID 606891.3417 127760.4823 76616.69837 117874.1312 532711.3445 16179.63272 366890.9113 1167331.913 172329.1234 55835.75856 166181.68 562896.3937 551245.0068 33132.93446 14057.63963 N/A 211162.8188 460251.327 302051.7929 124590.013 390539.6302 thymine 132561.4137 47182.08735 64244.34189 18566.14169 134091.8754 15555.05138 65626.91015 35462.20655 4516.034232 48726.47965 2003.458763 79421.88603 108056.7802 N/A N/A 85772.7291 52713.26742 174049.1058 61121.75735 30618.19724 18576.34374 DL-pipecolic acid 14832160.89 15436296.16 15487353.29 17684728.74 11456815.23 19587344.92 12798473.15 10517761.53 7878400.917 8989101.91 9105319.621 9264858.394 9975868.269 9070094.509 7496654.169 34623562.44 16509916.37 21637118.82 20756290.32 32057882.9 15503547.16 N-Acetylputrescine 92971.16059 139765.8713 36657.54293 69059.40012 28037.32129 N/A 76904.44365 161426.4442 13963.36292 180801.8868 59496.56506 103568.4203 56555.09564 154172.0294 101587.1932 25427.96629 180201.4948 63316.56289 250831.424 31000.85087 N/A hydroxyproline 612446.7039 650688.7392 631531.2984 1414031.316 1128113.593 1984013.117 1024464.445 903669.8609 825168.8154 228498.8822 219467.6235 217375.8818 203325.9799 211906.1171 135067.3787 804565.4541 564212.6701 705442.7528 318927.8677 401333.2983 229495.2875 leucine-isoleucine 75455424.57 74478894.32 72650389.65 143809995.3 99901658.41 185438597.6 90876135.64 79357947.78 76064814.87 34108718.84 33364052.13 33646967.81 33690608.44 29518643.99 26910869.56 167864541.2 94113438.63 149558743.4 58800036.35 88277287.91 48040052.78 ornithine 99413.4777 109461.3485 123523.7084 229999.8959 155190.1668 281723.9558 149128.2649 117994.844 121509.5082 51713.17483 54226.70948 44709.9559 62259.46258 52218.67471 39188.65782 251960.9111 123019.4143 206888.9802 88762.70422 134069.829 73304.13847 asparagine 298317.2115 324797.5291 274792.2484 719506.1169 593850.3412 888286.6534 487628.6813 381212.1708 386736.3274 113477.7508 104438.0467 103934.5447 82584.72653 57733.54469 68776.15268 513870.8512 381505.084 593294.8046 126981.367 145098.2035 106192.5379 aspartate 3298032.195 3556026.656 3322156.62 5047328.771 4079113.796 7260096.663 4077064.712 3222011.985 3430423.725 5171940.449 4574840.618 4949610.567 2337868.277 1929026.695 1835330.566 5185118.683 3799882.693 6330227.347 1211269.715 1264121.149 1174793.869 adenine 747324.3671 761862.0742 787348.4961 1484311.7 1159935.393 2097864.156 1040007.281 831994.334 775735.8021 356456.0276 459458.0327 341171.502 344921.761 332080.82 301743.591 1494949.463 802361.3035 1424051.724 598490.4964 737843.4302 382711.3373 methylcysteine 346526.7067 331967.9117 290579.2812 593646.4995 461533.4552 825543.765 428951.6005 344526.7273 336180.7742 170718.5493 151645.2663 148590.3565 150190.9043 143604.2691 121954.2852 636562.7141 368666.5791 565627.5176 273685.3809 296774.6901 188800.8538 homocysteine 42176.41164 51210.50483 52713.39128 86362.66109 37655.14823 64764.37832 19579.05389 15561.86689 10543.8928 38156.67103 39161.98124 36145.36299 43681.72039 46190.63314 27607.1507 86860.58651 17070.48677 61756.67428 44681.92434 46691.82122 31626.81434 methylnicotinamide 2866804.91 3307372.019 3009945.449 6512607.495 5490829.418 10196690.99 4917483.662 4721134.416 4616964.699 3208700.701 2881836.358 2971669.521 2319475.123 1864253.728 1625718.395 4272503.049 2213728.649 3966384.343 639418.272 855435.6841 817447.5859 histidinol 11544.50068 N/A 9536.711821 2509.494901 7503.606856 N/A N/A 4011.552082 10539.80974 3012.499868 17565.54798 15644.63339 N/A 12015.60728 N/A 14561.80478 2509.460251 N/A 8032.122439 7029.203713 13550.60289 lysine 175744.0159 180791.9833 207381.9818 202534.122 127533.6747 204860.6309 119001.6754 88873.8225 72796.25353 156156.8793 155151.6317 145105.1252 188268.0141 147536.4896 116989.0296 635906.3073 206877.7702 402250.4691 303810.5945 438425.5223 176243.3377 glutamine 99074135.05 95289460.64 90031426.15 143504487.2 110462677.4 172943137.6 128801974.4 110784019.1 112041123.4 42296673.06 46715666.84 45246819.46 41232244.18 34565102.98 33957675.01 165704898 118847738.6 161570949.6 68392698.51 82891042.01 54925670.88 0-acetyl-Lserine 1043142.158 926369.7464 934986.6062 1949818.032 1672110.255 2816284.141 1315541.599 1200231.645 1256609.374 1150335.273 1001325.609 1195684.085 965563.1321 900646.0712 789039.1354 217955.2204 153588.4264 211402.3427 44182.84371 50716.939 55732.15672 glutamate 54156825.46 53126487.64 50488896.99 74201607.19 61294151.35 98586862.7 55988054.86 47559741.31 48943964.02 67799893.68 63629570.66 66013032.68 44962126.46 38241004.62 37230288.58 74547692.7 57641376.31 80809304.33 23828649.05 26764801.97 23970792.45 methionine 9313827.291 8925758.124 8550419.992 17368700.62 12522748.58 22370951.79 11774277.35 9265794.521 9185156.583 4496566.128 4364737.33 4470681.93 4252338.664 3881903.262 3060469.327 19818643.67 11583121.69 18443236.05 7196235.457 10031746.87 5514924.625 guanine 13053.46745 8501.809319 7026.2694 13054.15193 8032.282953 13552.93318 22086.26251 7027.311688 27106.54446 4015.215945 28114.18659 N/A N/A 13553.95771 5020.229828 13580.21417 8560.251302 16564.40291 N/A 22079.54441 N/A histidine 26904396.03 27817855.52 26197376.71 40612965.65 37566418.36 52425355 31863904.77 27322309.43 29911847.71 11076966.27 11043566.17 11389661.73 11278335.21 9522664.415 8850482.503 49490707.21 32997451.22 41110038.33 24064308.41 33126423.28 19296080.44 2-aminooctanoic acid 210859.0709 326168.7445 80661.60612 218915.9618 400374.7722 27183.60912 226124.9233 298506.8976 228486.9992 173673.5656 363799.9759 314698.9323 112070.023 34775.56634 118640.4506 51817.2715 67578.02339 207462.4908 139061.8204 52098.75517 172453.4529 carnitine 6099093.17 6408852.223 6045257.537 7400751.138 5077613.725 11319702.54 6382981.965 4968686.02 5658112.536 13379883.57 12898887.68 13675435.63 12014319.45 9198489.777 8946896.869 2425664.167 1651177.629 2721345.234 710365.1774 883132.0351 540578.6017 methionine sulfoxde 260867.0944 404527.7219 178931.1279 266291.2422 232812.3985 344895.121 242369.0858 238435.1762 212538.6561 177852.1333 186645.8392 157276.2087 349698.1755 83139.4146 169567.5461 297847.8477 357427.4222 248808.9197 155196.5241 247680.5056 248641.484 phenylalanine 27361651.74 25930522.2 25640761.23 52602377.48 37899589.19 73845592.64 35474165.1 29585041.94 29791128.15 13243977.68 12860698.46 12704334.93 12535393.49 10828631.07 9025674.83 53729821.63 30343074.3 52789624.06 20740630.81 29124658.86 15581202.02 pyridoxamine 6525.842393 N/A 2007.962279 N/A N/A 3012.237635 N/A N/A N/A N/A N/A 2510.502208 N/A N/A N/A N/A 1506.053357 1506.446511 2008.093199 N/A N/A pyridoxine 5041320.178 4894844.362 5079294.196 6999332.903 4452248.643 8187406.933 4523117.397 3653936.695 3121668.674 2880933.893 2647815.624 2634097.96 2773160.859 2894245.03 1920121.681 15995165.05 7113279.029 9418412.875 7799027.125 12077389.65 5363030.61 1-methyl-histidimine 4039317.813 3719416.663 4062617.732 9179336.744 6710231.892 12486433.16 6032060.309 4488783.121 5057449.071 1625800.594 1572913.084 1798732.752 1671292.157 1423273.646 1199005.268 8980717.434 4994800.051 7933329.95 3261603.727 4743104.525 2387210.744 N-acetyl-ornithine 283917.8204 45119.90162 255492.1856 30205.35187 191688.7115 98455.94439 410899.7394 106886.3193 426850.4398 204221.7626 N/A N/A 106833.7438 137357.9079 7520.791336 104615.5609 14385.50227 216902.1102 111871.7596 44611.11203 4667.639898 arginine 1937003.045 1880323.313 1680374.135 2006648.213 1271587.518 2032442.063 1262037.562 881549.9688 855790.7919 1314439.092 1468571.658 1176207.257 1470601.598 1570886.874 1236131.898 4404628.6 2036387.852 2748904.599 2728983.185 3420459.305 2216472.068 citrulline 796731.8754 789083.2902 770550.6654 645858.9321 491007.5115 811630.8313 599913.4799 340805.6226 377735.4656 552997.6656 494354.3264 485529.8936 591840.4154 470707.0793 379200.449 1613232.466 796454.5762 1142768.678 842123.1616 1323326.481 681861.4446 N-CARBAMOYL-L-ASPARTATE 61273.23149 51037.38503 31614.80385 63117.39725 48702.764 87923.75284 47597.07446 48181.14022 43114.63135 43671.16669 17526.19592 23075.50573 58057.47952 33380.52339 66272.45692 5018.109434 17895.91952 15436.16619 N/A 10037.77805 2005.793988 glucosamine 376049.0485 508905.4478 2044411.995 2530590.725 2341986.948 1750521.501 2692585.525 3231771.265 1548414.345 17364.59107 1578880.845 1914042.642 396207.7125 511487.5197 673462.9199 2373596.184 604447.7796 2688987.839 882647.81 1535074.389 1882851.574 tyrosine 4030597.741 4051212.885 3847472.002 8097509.998 5513885.499 10535108.57 5404962.074 4083966.118 4383973.964 1832051.705 1850183.824 1852230.063 1708566.591 1555897.163 1322633.173 7682552.579 4328387.078 7167512.062 2915533.51 3531872.964 2087701.962 phosphorylcholine 139232828.1 128848417.8 119398841 213941905 157313045 324071045.9 221218276.5 152218416.3 167757201.5 209926112.4 188948082.5 198182526 224894998.5 172021273.2 168650898.6 88139184.82 57759500.22 110481786 11420444.93 14655525.76 12962279.1 3-phospho-sersine 75316.13539 16058.13868 N/A 6517.422257 24093.60373 37654.1187 49669.13458 13553.4485 29610.52449 16565.90471 N/A N/A 32360.84528 3512.456326 4015.049533 9999.403716 7024.184938 N/A N/A N/A 12551.11106 N6-acetyl-L-lysine 440445.4797 499288.9466 449598.2282 671541.5486 443416.788 584752.7094 553487.8024 317950.3422 398761.7515 420851.8454 412807.55 403205.8575 412786.2651 412854.538 394688.0988 1021914.754 498587.481 711536.0561 516332.495 660099.5827 384380.4953 acetyl lysine 331444.1001 406762.3199 375285.8109 550982.978 327391.5746 402758.463 427895.9898 273123.7552 288247.8128 352037.332 304807.4189 279713.6262 341488.7034 297178.5437 264116.878 829966.5115 322304.031 520603.7691 352008.4944 502933.2888 297498.9403 N-acetyl-glutamine 1500632.824 1523672.379 1442595.592 2026947.995 1830295.943 2813347.584 1516089.346 1218574.015 1230343.385 1652407.227 1800628.976 1795470.261 1210605.705 1144407.856 1028390.378 1957841.989 1558958.328 2209078.667 645079.0975 732804.764 648142.4517 N-acetyl-glutamate 337531.4679 322101.3735 369026.6314 546233.8761 468892.1979 774858.7602 408366.3124 292281.1807 297811.0707 430755.9271 503833.0356 434957.7218 372013.1874 328960.3362 280230.1655 339946.8161 295392.0235 421439.6676 93792.49187 134517.2096 95859.67807 Ng_Ng-dimethyl-Larginine 61750.15195 53222.53977 59238.76761 N/A 2007.497976 N/A N/A N/A 1506.053357 124520.8668 120501.9589 122009.9604 152646.4096 124514.359 95401.64959 42169.63698 N/A N/A 3513.849226 5019.997912 8536.061453 acetylcarnitine 7427697.253 7019594.357 7669032.615 23510234.88 16615075.91 32987350.12 14409538.48 10296357.66 11315944.36 3458808.692 2946168.268 3601732.095 5592325.304 4350084.135 3685673.153 3071047.975 1857305.499 3241076.475 1028445.937 1333952.832 876743.9314 tryptophan 3627332.264 3544366.555 3658208.798 7109360.179 5257275.542 10257426.05 5036349.94 3952540.922 4008923.078 2080709.064 1958615.67 2092963.214 2072723.612 1646853.048 1421467.631 7510726.985 4016061.468 6658911.766 2550097.518 3581638.485 1981586.236 kynurenine 10012.32532 30174.82899 7025.757486 11750.31188 N/A 7755.307998 4544.794227 5014.418313 N/A 15951.51527 49185.70846 23582.92979 10036.48502 11545.91833 4515.232299 8527.93501 3512.669195 8559.807768 N/A N/A 8537.323333 N-acetyl-glucosamine 625689.412 705548.1238 653818.8537 162407.4255 65281.41888 85914.35637 783903.55 664876.7068 852713.1149 188780.5194 82486.04699 111606.7815 1608966.075 1243080.077 897669.6168 216072.9772 182232.2744 233862.5925 418087.6716 468491.7454 481539.9152 flavone 310188.4198 62771.90939 82130.64793 90924.7884 122677.0184 16044.83248 235443.1816 182276.7414 48194.56547 22785.84241 66118.51871 665870.803 67216.11374 6022.945617 N/A 241860.8126 39550.9426 340038.2146 239720.4669 43318.84096 76280.6068 cystathionine 92882.51334 76340.54587 88860.08833 377738.536 363063.9161 588747.7339 124519.8716 72802.8984 79828.01938 43072.45674 54227.16244 40161.95077 4518.863905 10041.2465 7026.173916 80334.7109 54724.77723 112466.6776 10039.71599 16568.22626 6500.41944 5-methoxytryptophan 3513.497814 N/A N/A N/A N/A 4518.106715 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 3010.582898 2008.093199 N/A 2007.944561 N/A cystine 24600.2122 N/A N/A 1506.446511 2510.502 N/A 3513.980144 39159.92811 N/A 2509.346733 N/A N/A N/A N/A N/A 4518.333582 N/A N/A 5521.567037 2509.144864 N/A cytidine 221951.1402 226483.0339 211912.6509 37122.24239 33596.04463 36643.04646 36731.9459 36582.05742 22683.02024 133724.4539 150631.4105 137067.8942 264146.2039 183756.8704 158158.3366 570068.5688 326543.2112 491691.9369 344714.5943 563165.3573 274646.3833 biotin 367533.8509 331962.8122 316864.0603 196816.7797 140892.1398 335979.732 197838.4104 130775.2801 162258.8965 155223.7161 108176.4366 263084.8587 432850.5829 243133.3457 158823.0487 203294.3111 257989.5069 278769.6986 179747.1292 286396.341 229459.0449 dexyadenosine 47194.60917 43683.12718 49701.29089 35642.72013 26104.61635 15616.2297 19577.65459 11086.4543 18572.00811 31129.30048 380877.4135 24089.19341 23599.59178 9533.515487 11033.14447 28618.69733 145737.738 23093.01584 13053.9486 N/A 3404.316524 glycerophosphocholine 46036752.64 44968700.33 42809887.14 44485838.97 24626027.51 69370856.33 47535177.29 33220718.76 39080180.68 63637484.9 57690562.59 65824177.86 50289710.97 34383393.05 33124425.66 113355868.3 66724528.29 115736496.1 14142563.51 17445470.6 12882862.72 acadesine 4518.000396 N/A N/A N/A 2007.569125 N/A N/A N/A N/A N/A N/A 3010.660456 N/A N/A N/A N/A N/A N/A N/A N/A N/A D-glucosamine-6-phosphate 4519.339532 N/A 5522.959895 N/A N/A N/A 2510.590947 N/A 1506.000132 N/A N/A 2007.498176 6024.701935 1506.000132 2007.64682 N/A N/A N/A N/A N/A N/A D-glucosamine-1-phosphate 6024.16016 N/A N/A N/A N/A N/A N/A 3012.053489 N/A 2008.093199 1506 N/A N/A 2510.590947 N/A N/A N/A N/A N/A 2008.093199 N/A thiamine 4583524.786 5214849.78 4363875.395 6535079.978 4414598.968 6144889.935 4987025.418 3802549.102 3452255.678 2856676.633 2914231.748 2642739.217 2657106.613 2566879.415 2029718.212 11593167.95 6121792.837 8852465.879 7029251.01 9653415.525 5174328.975 S-ribosyl-L-homocysteine_pos 6024.30876 41666.64365 4517.570864 N/A N/A N/A N/A N/A 3514.39102 24018.31287 N/A 10065.76047 39662.49289 N/A N/A 37650.33205 4014.94768 17796.62902 N/A N/A 4012.912208 deoxyguanosine 39161.81431 19074.25078 39659.84169 6520.976709 12549.36711 19580.96337 12048.36925 4013.182267 10538.55086 10041.25722 31614.62512 29624.30084 16567.29079 17067.02103 21084.73764 67274.01102 77815.40688 28108.87236 26605.81758 21590.2921 18068.87305 adenosine 4331670.901 4296243.246 4638912.491 2227435.302 1111545.592 3073597.102 1222848.157 1109277.82 1251960.814 1911404.191 1991207.346 1335082.433 9171352.481 1728090.67 1444476.303 2896450.522 1928222.157 3419028.626 1874545.14 1993597.875 1490509.005 1-methyladenosine 80239.17541 90941.35563 119480.3558 103929.3573 70465.82924 121025.1544 99437.43425 84350.19003 69757.40647 18068.80072 29117.84213 50200.99459 50202.39412 19351.77896 33554.91603 135338.8624 115963.4699 142327.2658 94388.42079 161161.4028 84763.65552 guanosine 18602.92876 25604.07477 14053.08268 68776.70857 N/A 4830.138093 8032.271118 N/A 7055.194883 7054.821007 1924.308409 4518.142223 14557.6023 45796.91364 17054.72782 6417.116425 4326.597778 19076.71334 24404.78991 13550.79241 23190.86546 L-arginino-succinate 106954.2263 144099.3844 111464.1014 174486.2147 129547.8326 296303.9823 105942.9998 93895.21907 90373.4541 254636.8273 228992.3414 230006.9999 163693.4989 121011.3776 109960.6189 182286.5569 119999.9195 166186.1796 38156.3909 38151.95478 21084.70132 Smethyl-5-thioadenosine 3092080.272 3139997.044 2819314.082 5078343.273 3383238.941 5878092.816 3353565.073 3652835.184 3318092.543 244829.3088 2225041.383 2178121.815 2568142.833 2321916.966 1817078.067 7612290.406 5797421.764 5686093.18 2210388.713 3005769.924 1894067.678 7-methylguanosine 35645.6869 32131.25338 35148.24983 57735.74474 33134.85782 60745.50339 41670.26849 18573.39653 22591.60664 26107.34424 11545.92504 9537.385144 9537.920079 16567.14244 15565.43284 54728.80264 18575.92668 17845.62893 48197.63106 59720.13266 18573.00994 dCMP 2008.093199 3012.106715 N/A N/A N/A N/A N/A N/A N/A 1506.446511 N/A N/A N/A N/A N/A N/A N/A 1506.000132 N/A N/A N/A glutathine 6891260.658 6952634.869 6529364.878 16537914.19 12005122.02 24238046.52 9018930.884 6297913.903 7172409.872 14483385.57 14280927.09 14156770.15 9828097.108 7855667.142 7671309.214 4353603.948 3999612.339 6888347.909 183982.6274 201837.3282 501044.982 dTMP 7028.889027 N/A 8032.497736 11547.66855 9035.737843 11546.57347 5521.740151 N/A 5521.251579 N/A N/A N/A 4518.744509 12552.30204 8030.843039 8530.465996 N/A 9037.244509 5522.817723 5521.644732 N/A CMP 219943.4664 237485.0019 203917.3673 112741.1183 78859.14265 116570.7103 165680.9719 161009.0772 21642.11749 294235.4482 114974.685 146673.8266 238515.1214 162513.8162 179052.5228 675990.475 498663.5997 894723.7864 282258.4904 325979.0752 353776.2624 UMP 133050.9264 118497.0099 107452.1758 152128.8952 88420.75204 132499.3837 103959.8154 52179.51484 53191.54238 86858.50214 62746.397 64255.00552 138048.4212 98902.97647 119482.3413 250560.712 187790.8661 328941.034 150155.894 180756.3014 153143.2414 dAMP 163190.5665 148127.6455 167715.953 470174.9526 299311.8394 556599.7824 345046.2603 303763.9576 298297.7477 158176.7043 135070.8078 172731.3035 91877.01848 53720.8419 57732.79404 122513.5772 75311.65611 116484.6737 20083.99262 36655.33822 27108.93987 Nicotinamide ribotide 5019.80676 6527.866573 N/A 3513.551524 N/A N/A 6522.985628 5020.212726 N/A 6024.910841 N/A 3012.7443 2007.498176 N/A N/A N/A N/A 10542.57122 5519.674576 N/A 3513.516032 aminoimidazole carboxamide ribonucltide 128459.8007 122458.6172 142091.7668 72803.73111 63763.57059 22087.75187 106945.2817 80305.82524 122004.4714 99416.29184 80831.18594 101417.2063 70788.69317 107397.707 107947.7106 32635.33027 136578.3262 28117.08587 121004.608 126024.6404 108954.9947 thiamine-phosphate 1506.053357 N/A N/A N/A N/A 3010.791552 N/A N/A N/A N/A N/A 5522.800218 3514.015636 1506.000132 N/A N/A N/A N/A N/A N/A N/A dGMP 3012.893021 N/A N/A 4015.911285 N/A N/A N/A N/A 5019.675792 N/A N/A N/A N/A N/A N/A N/A 3011.106839 N/A N/A N/A N/A AMP 4277762.653 3808975.197 3859245.607 2971329.778 2177617.35 3443995.857 2737575.1 2300168.244 1969556.141 3842801.756 2591156.52 3370800.658 6543975.229 4691174.597 5171573.535 6164428.521 3697720.976 6794170.587 4248678.176 4871971.523 4949446.23 IMP 243518.5357 262347.3268 241010.025 180249.864 118997.1029 244009.8283 179572.4099 148113.6471 135563.8291 264110.4425 194305.5273 267152.212 404510.9789 335460.5393 330440.9393 419338.2529 266592.5273 428378.1651 227464.1718 304323.8504 267834.6316 S-adenosyl-L-methioninamine 7027.20952 N/A 29634.69627 6020.429367 42650.91219 23589.64803 3012.565881 10068.25929 44185.14142 9761.696388 19576.00465 46709.72706 50678.30183 39895.22502 9533.478675 31898.98897 11945.33118 51955.93259 34133.2282 42119.32861 27331.18699 GMP 391948.9805 376719.7425 451892.9986 303139.325 197016.6654 392652.6137 349733.091 243585.6816 224415.632 287110.5013 165373.0956 262845.1149 785020.9944 317735.8539 293133.5385 738219.2536 529068.8737 1036603.888 831492.4818 836649.9728 911016.6061 xanthosine-5-phoshate 2511.246333 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 3513.622483 N/A N/A N/A N/A N/A N/A N/A N/A N/A riboflavin 64265.56088 53419.607 46695.36938 92883.78743 50208.03133 100922.1609 52712.68951 36650.85004 26608.5979 45185.83311 33640.10595 48198.43491 46186.40548 31128.10367 35646.51238 168709.3747 106439.1804 125519.1432 136072.0124 187282.0271 110460.9494 S-adenosyl-L-homoCysteine_pos 160684.95 142100.5902 121004.8854 253097.9739 210417.7596 420409.8933 196341.8376 165703.3568 128549.6757 104943.4757 88870.75473 104916.7461 91888.9805 88374.74876 88373.56913 185696.6999 163196.8856 258625.1054 90375.64421 136071.927 121015.2041 S-adenosyl-L-methionine 1226105.198 1232870.722 970400.7408 2021058.564 1618771.416 2071811.495 594776.2649 918287.3834 439294.2758 1018905.881 941769.9916 960039.439 691082.9705 262331.1365 288005.7504 2448895.698 1784922.033 1496446.985 593821.7211 508011.7603 748499.241 folate 169219.1399 221965.4011 168190.2583 206384.7146 122525.6242 210407.98 141599.2268 92887.27041 62315.69284 143105.6095 112469.4319 90879.99869 135573.9772 116488.0554 100419.3525 482737.4482 209906.8441 277222.7357 283744.5447 477187.4112 195344.9769 7_8-dihydrofolate 2007.498 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 5-METHYL-THF 4518.000044 3012.893021 N/A 2510.9841 1506.446511 N/A N/A 2007.498 2509.21581 3513.515756 N/A 2005.644084 9537.658063 3513.622224 N/A N/A N/A 4517.404758 N/A N/A N/A diiodothyronine 4518.01812 2509.06716 N/A 3513.753403 N/A N/A 4017.001956 N/A N/A N/A N/A N/A N/A 5521.846448 3010.499005 3010.660638 8032.628832 3513.569257 N/A 5018.753831 3012.446519 glutathione disulfide_pos 433300.5947 467370.9658 526655.4906 621309.3665 472211.6893 1325850.684 431123.4405 354590.8569 379208.2865 554861.8754 598916.0491 566367.857 383183.8855 416764.165 323353.7924 890448.9967 341513.517 799814.1255 135512.9038 141083.5582 147336.2057 NAD+_POS 3309075.688 3154327.979 3230965.635 8031681.751 6452551.018 11845220.11 6423671.051 5424564.042 5783741.134 3210458.002 3050439.389 3143005.139 2034449.636 1611616.702 1462650.944 2535466.963 1802587.14 3069263.574 530448.5222 608347.2074 601304.9921 NADH 86360.27231 101426.5513 98413.61894 210911.8638 177265.4079 324450.4063 162194.8754 119504.919 147127.4933 96401.47773 78325.61801 94396.14525 63266.04928 66777.42066 74307.92103 119504.4062 66781.82146 166710.973 30123.59546 42675.79065 39664.89673 dephospho-CoA_POS 10544.05954 5019.902625 4015.198177 10542.79112 4516.862589 10041.1686 4015.0139 3513.604715 N/A 1506.000132 5022.194844 6023.160368 N/A 7027.304892 5019.217934 16570.29262 3514.277869 8535.693108 7028.792992 N/A 4518.160072 NADP+_pos 57204.0629 73442.3751 54867.08127 74761.09298 75839.84575 229953.7704 101114.2493 100905.9731 41862.07084 185742.5134 145042.904 138660.9216 156647.2706 163675.1069 99977.66333 173721.1347 86574.74969 206307.8455 13001.09523 85849.94954 58487.44496 NADPH 117449.0452 82182.85448 126348.0481 82568.36584 64487.88155 14711.54549 54486.58024 64729.3713 78730.74835 90129.36017 121581.7215 65634.21833 80125.16962 69818.61853 85726.92474 79117.84409 77116.79935 77270.20638 72271.37586 102533.8742 103085.808 coenzyme A_pos 5022.194932 N/A N/A N/A N/A N/A N/A 3513.569213 N/A 2510.50222 3012 3012.630758 N/A N/A 3012.762101 N/A N/A N/A N/A N/A 2509.013944 FAD 479218.2909 497277.7283 444022.9636 635511.7357 431460.5246 827004.0616 530965.3575 435503.2699 421899.0016 522429.5117 428938.9247 441498.061 708974.1488 483728.5222 406345.3277 591803.9451 460633.6113 864652.5328 364126.8937 443029.942 480223.0894 acetyl-CoA_pos 117357.537 169687.2653 136562.6791 107420.68 58241.08669 119494.6065 69303.42702 45500.48018 48698.57942 125993.6545 264197.7321 209725.764 264290.4734 40758.34328 214893.5019 170170.0604 76318.70887 129492.2041 26357.90206 99410.72168 72475.06538 propionyl-CoA_pos 14559.30012 6524.492135 1506.57904 29624.33365 31129.09655 38133.00256 12551.34823 10543.41092 15562.4386 2510.502 N/A 2007.498176 3513.604756 N/A 6528.081789 40665.55301 13554.69116 N/A 6024.910994 4015.542888 5020.068987 acetoacetyl-CoA_pos 2007.49817 N/A N/A N/A 3514.093331 3012.022824 N/A 4015.049577 3012.000264 N/A 4015.16272 4518.893147 2510.85318 N/A N/A 25104.0325 26105.17619 8535.030952 N/A N/A N/A malonyl-CoA_pos N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A succinyl-CoA_pos 8033.288608 4518.535457 N/A N/A N/A N/A N/A N/A 4015.120483 N/A N/A N/A N/A N/A N/A N/A N/A N/A 3012.237635 N/A N/A putrescine 3734215.955 3364541.585 1015153.128 169297.6457 2139121.849 670731.8841 787633.963 1167402.861 924139.1187 439199.9202 1966413.636 1722826.409 2052774.018 115003.6675 226415.9112 N/A 740683.6521 1249372.064 2146878.493 359842.8407 627590.5741 spermidine 4992.888182 N/A N/A N/A N/A 3513.735679 N/A 8003.519712 N/A N/A 2007.962279 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A spermine 11548.0369 17571.23999 16065.74632 10041.13305 13051.63812 23589.90487 8534.756397 9035.475844 4516.61857 28616.63083 25605.0422 42673.26018 33136.99538 24097.79139 15058.35681 9536.771696 8535.448599 10542.25541 4016.555357 N/A N/A sarcosine 1405501.185 1489386.149 1393135.849 2063227.919 1559002.469 2900520.134 2044496.104 1677546.925 1661922.187 1734932.294 1524879.336 1592388.38 2704838.375 2030719.473 1617971.993 899487.0395 590756.84 801965.0713 358591.4259 572632.3664 280224.4002 dcSAM 26605.78755 24598.1877 N/A 5523.692543 N/A 25605.85674 N/A 7532.618405 7029.859476 N/A N/A N/A 18571.33214 N/A 3010.958323 3486.757421 3514.093328 4518.255491 N/A N/A 5519.798751 agmatine_1 73749.17775 55323.72752 8723.882868 N/A 137385.9371 10004.97784 59747.16052 22610.34577 26183.15073 109787.3336 7527.546033 54788.69417 12634.19077 3012.148908 N/A 40625.6842 9533.866467 59119.8869 72880.86788 6197.652692 N/A formtl_methionine 9532.270267 6020.987567 N/A 2007.569125 N/A N/A N/A N/A N/A N/A 2007.569125 11545.75159 4012.715563 N/A N/A 9063.064519 N/A N/A 7026.406409 N/A 3515.039809 formtl_methionine1 16060.12255 4516.636204 N/A N/A 2506.939806 N/A 7023.642851 9538.436082 N/A N/A N/A 6525.824113 N/A N/A N/A 20073.20931 5524.341407 4016.142917 10482.21972 N/A 3513.087664 4_CL_phen_ala_1 14054.9039 N/A 7027.995613 4518.579315 6523.381624 13557.84568 2983.735575 N/A 17065.593 7531.19096 N/A 9036.281925 15061.94638 13055.29925 7027.697954 5523.264236 14058.27762 3010.696095 N/A 6023.148888 16565.07077 4_CL_phen_ala_2 30623.93351 N/A 21578.25836 43229.28916 N/A N/A 6022.785071 10536.8222 18941.28813 51143.27451 50669.86753 5521.180543 N/A N/A 65227.73355 2372.355355 10188.14868 N/A 14030.28136 56702.92476 4514.637793 diethanolamine1 1324304.389 1311606.831 1269693.425 897855.9961 1013307.233 2472909.394 686801.7492 1370394.069 1027211.55 844409.8011 1173106.437 894441.4449 1113090.382 869535.6743 706282.8764 1594075.129 1179828.216 1104475.387 887730.515 578236.7661 1027332.814 diethanolamine2 1588939.642 1478788.943 1528094.778 1164201.387 1119593.201 3036549.521 1334529.366 1597628.16 1265017.628 957752.2667 1401162.066 1087365.019 1275696.906 1020748.712 907568.6416 1110095.848 1348643.552 1346133.431 1085537.28 1066123.914 1120830.266 3-methyl-l-histidine1 817189.2754 848690.7714 589955.7877 1569912.291 1208956.563 2182338.375 1206841.782 934369.4538 883680.618 347005.8219 360062.2767 302668.3334 345090.1587 317340.7345 237050.7929 1464456.23 885639.7827 1499361.728 608702.2173 693703.8202 496143.3222 3-methyl-l-histidine2 833395.9752 539028.0984 874836.0878 1908176.824 1362622.172 2453640.382 760859.3812 1051950.699 594547.6948 330421.455 290735.5746 391268.1782 362561.2838 327909.6411 254173.579 1001973.811 1057475.644 1740667.787 677557.652 965068.7995 507201.3619 3-methyl-l-histidine3 207854.4165 218445.5104 209993.0118 378576.7474 301302.639 503746.9834 290267.1328 251082.8381 206587.9692 82833.3682 70285.91466 81339.36391 84853.21274 56235.88635 50201.43529 445966.9278 219430.8623 336982.0651 129030.4143 246486.3357 121007.3254 carnosine1 107950.5146 132563.6633 98913.02738 112468.0745 81836.10995 118989.5099 66274.75183 68784.29388 44180.07393 96908.87373 91890.98568 81844.07614 88512.93031 85355.03153 75811.76596 305332.5989 179768.9791 192075.2303 222970.5792 326454.9289 135015.0503 carnosine2 50708.48402 62764.51446 45690.15558 55734.05991 32131.84871 62260.79715 40164.6819 33137.25057 34141.11437 35144.73087 41676.26367 36652.85006 49206.2717 45686.64208 40668.04789 157669.1027 77320.1131 90378.35655 98913.74061 137079.8066 90878.80405 carnosine3 212546.3954 353991.2562 302581.3378 133569.9406 119685.5481 129268.036 216958.3063 243982.2993 191868.7363 191802.1004 218585.8802 99587.98638 352926.8839 109775.1725 310319.6716 283631.092 101724.5878 134283.8434 211936.1051 239870.0723 150602.7901 aminoisobutanoate1 394871.4043 667305.9752 372214.0999 357770.6493 84989.29288 421375.7975 N/A 517858.2753 610325.6324 N/A 328412.4918 743995.665 140609.943 425701.1845 210484.7303 647495.5571 615181.8771 897137.0577 668614.5106 703499.8306 133919.546 aminoisobutanoate2 1380326.886 457724.0114 753047.6994 557704.0797 180416.3784 439191.921 227741.8826 310130.603 35565.35101 205464.2273 220721.5525 386000.3722 284739.1924 243396.8863 189471.2905 389279.0428 434942.0871 131203.6999 553267.0509 514681.3499 610846.1313 gulose1 193937.2585 57942.46565 61763.53953 11831.07735 88653.09385 2007.497778 142320.6755 175041.4729 39394.28402 79229.74787 N/A 99265.74022 50812.31107 N/A 3012.071213 52417.11228 50174.07253 68567.96548 147615.7877 33633.75945 24097.12715 guanidinoacetate1 23089255.93 23355159.47 21983044.74 43319690.91 31664249.85 58812077.26 30534408.56 24073358.29 25007229.56 10582050.59 10329471.01 9500920.029 10590665.91 8831982.121 7743797.95 46122178.24 26632100.61 45824378.76 19779248.45 28231760.06 14039172.99 guanidinoacetate2 338979.4937 321948.635 286015.6543 512600.4603 469903.538 635041.415 434706.9511 343529.754 341995.4743 341010.6783 349039.1696 370141.6036 390733.4978 346000.4917 290267.6725 64019.42563 73299.57244 94893.75563 23094.82005 35644.73344 28590.19644 ascorbate1 369502.3693 298147.4312 341529.5793 185100.4797 116458.5737 460575.8321 186259.3896 124317.4773 168686.5162 169272.3423 607868.4423 365825.6384 203414.4601 348357.0365 182270.2768 127833.3508 297843.2099 115905.8442 368983.2314 163606.9637 308729.6914 ascorbate2 245429.0142 67179.20503 6551.349486 58475.70063 57113.56034 14552.8855 30247.17879 432618.9755 122223.3163 215606.4496 49728.6056 80248.28235 63989.15466 N/A N/A 351512.4246 88704.96283 137723.4764 49019.27069 54830.63025 16354.68282 quinate-1 367376.1005 220957.9225 25744.87539 304258.6597 N/A 410588.3199 183227.2878 4362.383811 71451.67065 188019.3973 164848.3611 227293.35 150234.3411 409994.5813 353652.915 81565.49455 867647.942 20051.853 312678.2867 23790.81681 498872.4885 pyrazole1 801479.1767 918270.7163 1039385.309 777255.4503 793656.8291 671470.3653 575909.4604 639263.9009 573870.0968 687386.684 876825.5699 732691.7432 764371.0872 625355.0648 759547.9068 933846.5715 494342.8256 211477.1141 493578.3357 839476.4262 761764.3185 pyrazole2 430944.2929 382557.3649 345980.7646 36035.52739 14776.00096 60100.43673 3233.558127 26555.54295 14737.50846 591604.1956 671521.1199 661863.7073 708034.9056 745519.9248 649506.3162 353047.7138 59285.53842 74168.98096 171211.866 N/A 151039.7883 deoxycytidine 1506.053357 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 1506.446511 N/A N/A N/A N/A diaminopimelate2 3012.499868 N/A N/A N/A N/A 2509.215813 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 1506.053357 N/A N/A N/A noradrenaline 5022.230412 12050.15522 5021.373036 17067.77182 11044.57538 9036.737723 6024.779608 2008.093196 4517.089375 4518.535492 N/A N/A N/A N/A N/A 19078.29353 4015.198221 N/A 5521.251491 13051.97857 N/A maleimide2 8033.23531 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 3012.000083 N/A 12050.89933 5021.004181 N/A 4016.020818 N/A N/A 6525.117678 N/A paraxanthine 9036.808671 7475.693697 22579.56944 13551.53542 N/A 16064.88852 N/A N/A N/A 32632.43437 N/A 21088.22915 18566.18842 9034.827257 15061.34419 16571.01854 14559.3707 29119.84912 27613.12234 11045.75324 16569.97671 glucuronate1 413372.6255 40595.87814 8209.744108 22607.11387 94510.15031 37107.29002 112797.9006 109913.9638 105287.4247 101218.8566 99650.59139 162173.8789 126759.9638 5522.364813 7531.785624 143090.091 30954.62464 N/A 106688.5004 116228.7128 31582.16966 glycerol 438411.06 116123.4802 29183.93161 21755.52618 68858.02387 10659.24073 35720.82616 218037.4397 173617.4315 41092.13714 12299.82721 122515.1889 158836.8949 6527.004572 8033.182064 190609.7094 30898.89004 153134.904 275620.9 73449.19556 41649.97615 thiourea 65565.86724 23564.44128 N/A 12548.32467 11041.88333 N/A 87323.27294 7663.278356 14734.90424 N/A N/A 42214.79562 32284.51222 2007.569125 N/A N/A 2008.093199 64894.45114 13083.36708 7029.579519 N/A dihydrouracil_1 11911407.52 11129.44418 183746.8571 11022.95687 20029.75376 53712.80895 20865793.12 19072595.46 10595.5511 71138.73782 52191.68358 23022937.5 29225210.18 114137.4936 27405.04409 10458.37587 2751.719346 16426.79612 26530728.55 34778.33554 64928.50073 succinate semialdehyd 308490.8113 302843.772 323429.5493 617913.181 415362.1472 795915.4147 456575.7591 308846.2948 291289.8676 160187.7046 123022.8559 150636.0864 130050.2273 139085.4345 130555.7192 626468.2491 344045.5903 582186.8202 220444.259 290782.5317 161190.7114 formamide 1430703.737 10559.22618 10439.64523 9846.932732 85186.50543 20387.03298 1963313.408 2222090.412 3967.544293 75466.75685 47412.34652 63645.92981 65495.69844 29331.71848 13719.94169 80579.52203 98305.87748 N/A 124809.7528 15730.53857 5026.274758 malonate 90970.40483 73057.86307 7023.186073 N/A 11456.93818 3513.622483 79153.15509 65743.39407 9267.909374 4016.502247 N/A 24452.3651 93715.13215 N/A N/A 38643.15174 N/A 7510.843545 21201.22057 9037.825728 37677.73368 quinate-2 14047.00883 50222.74094 42131.18721 9532.148611 3405.319287 13573.28009 66744.54229 N/A 9342.133179 13287.46071 16733.36727 61956.49983 77803.80614 6524.439228 6524.039901 18603.07972 7520.508744 53691.03407 32472.68241 47204.91851 2476.543421 quinate_1 12519.84017 47634.24768 N/A N/A 17065.81786 N/A 15079.72621 28109.85867 3513.33222 3515.152677 N/A N/A N/A N/A N/A N/A 6024.071411 23612.60036 4014.103803 N/A N/A gamma_aminobutyrat 601843.5383 634943.0009 583967.9613 1096301.525 1074265.34 1409295.553 1232522.461 1085713.097 1063002.432 249895.1007 336412.2765 242410.1524 367818.0276 297693.9389 285736.0021 136295.7302 166862.052 145195.4985 88278.16314 80503.2905 151541.3845 isoleucine1 9330509.474 9269265.544 9576341.77 18483114.74 12791705 24003383.24 12427731.75 9436262.314 9906130.336 4515465.537 4414306.272 4267924.397 4376965.696 3847343.177 3300180.301 21072718.29 11921163.79 18526221.54 7766651.318 10486767.62 6145048.414 isoleucine2 12853727.99 13429702.75 12975449.46 25022159.96 18834483.42 34268897.75 16656469.14 13410137.17 13553707.91 6389196.878 6393183.735 6133486.689 6012661.967 5421631.582 4679708.827 29432930.67 17119091.91 26997897.69 10967358.87 15086960.26 8064150.011 leucine1 15667133.17 15947577.27 15117292.13 20724054.02 13630664.64 28498526.61 22110298.87 17685044.23 16699352.33 21312511 18406050.35 20773409.81 33768455.92 25814604.23 23428484.7 8921903.772 5551094.225 8362728.145 4005958.282 5739509.983 3081562.297 leucine2 4842385.719 4751153.729 4706311.923 8891532.169 6069814.797 12280133.88 6017346.251 4826161.993 4949497.815 2351227.479 2216965.393 2249784.381 2091523.348 1970599.506 1768433.407 10922830.13 6053326.961 9890364.976 4226309.042 5957870.842 3157473.608 1C-1N-glycine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 4H-alanine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 8H-valine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 3H-leucine 144111.1946 131056.2716 120400.7001 213468.1096 127577.0082 262647.7818 139591.3867 110963.9393 118973.3682 171236.1153 158450.035 194339.182 91383.10961 69783.23969 71067.14556 180042.0846 123454.7913 246064.7673 43679.94793 44169.03067 37150.82872 2H-ornithine 36640.84077 22089.25963 N/A N/A N/A 17567.37061 106430.6009 93806.13492 N/A N/A N/A 99884.5269 114429.0289 6023.160503 3012.298005 32373.07795 8532.507102 10542.14805 81886.57913 N/A N/A 3H-aspartate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 3H-glutamate 11546.60902 8033.706177 11546.44242 27111.25497 17068.66941 20081.41995 12549.97343 9033.36481 9036.588922 6524.622911 N/A N/A N/A 9033.46348 8030.485116 24599.84943 11044.61123 24097.7383 7027.561489 12551.80185 7025.912079 3H-methionine 289104.1706 305144.1765 27077.92168 160107.7064 197401.0832 102713.4239 236414.2844 74234.56922 273089.2744 78414.23632 104598.2283 197393.7484 286005.3308 74202.65363 34937.4019 410319.3383 132850.4955 166819.5409 130136.742 207324.6849 142234.4008 6C-phenylalanine 134678.311 197243.5837 119661.4357 10974.79949 67595.72184 12557.86339 348512.1848 216772.8123 32939.37048 154270.7452 71176.14321 61107.40898 74146.41065 5522.108835 N/A N/A 113535.6951 64455.91512 124428.9236 111766.9968 15792.15029 1C-4H-arginine 210128.9655 484417.6962 870457.6432 1072385.553 848291.5563 711479.1111 685377.1388 607456.8503 743556.8162 211513.0728 448935.9268 282148.3762 510127.0458 226803.8353 956616.7086 621906.7384 553193.1293 1366762.106 1175878.959 800638.6851 156575.0116 2H-citrulline 1376579.721 360622.1998 264166.6997 108643.5723 336774.6308 212966.7014 771336.0188 747033.0069 415851.5443 127064.6482 54742.20261 N/A 584613.7716 109942.5833 8534.502748 789686.2063 572359.9493 244204.1118 1344292.487 31794.98589 256445.3956 6C-tyrosine 127897.8276 24089.22005 9979.949278 53443.76094 183126.8012 14850.9806 92207.90039 20394.74086 57017.45997 24607.00693 34568.40135 53111.80475 71819.54279 42010.89104 N/A 176038.9909 17593.83488 82026.8106 137107.6509 14084.84391 14474.8609 ethanolamine-2 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A ethanolamine-3 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A ethanolamine-4 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A aminoadipate_1 291288.2091 321694.5033 292281.16 537493.3063 478215.7696 731663.1491 578684.7273 453650.3931 454559.722 294296.2685 269008.0701 306861.9504 395803.0137 320921.9602 307864.398 137916.2006 101425.5097 151642.8942 73929.65064 79465.24228 51210.23348 aminoadipate_2 245279.7144 287780.3029 159329.0506 238771.5322 169473.5123 243912.4528 168420.4134 122311.6137 88151.9217 160161.1553 154701.1916 157749.1652 297075.7198 183191.4689 217260.1597 256108.0355 162870.2681 153115.7036 119407.7381 177619.2801 84288.29821 Methionine-sulfone 17467044.15 18259472.07 17814982.6 20620228.66 16327809.95 28666931.32 19383796.11 17549242.74 16697164.19 17783834.01 18570806.47 18209493.03 24215484.14 17992450.25 17588336.39 22205618.59 15037251.91 28656204.65 15272930.74 17046397.88 17990711.4 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Precursor ion (m/z) Product ion (m/z) Retention time (min) urea 61.1 44.2 5.1 ethanolamine-1 62.1 44.2 12.27 imidazole 69 42.24 3.2 glycine 76.1 30.5 8.51 alanine 90.1 44.2 7.8 betaine aldehyde 102 58 choline 104 60 11.17 4-aminobutyrate 104.01 69 8.28 dimethylglycine 104.02 58 5.7 serine 106 60 8.58 cytosine 112.1 95 5.41 creatinine 114 44.2 4.35 proline 116.1 70.1 6.36 indole 118 91 betaine 118.02 58 5.01 valine 118.02 58 6.03 threonine 120 74 7.43 homoserine 120.15 44.2 8.06 purine 121 94 3.2 cysteine 122.1 59.1 9.06 creatine 132.003 90 7.65 NICOTINAMIDE 123.1 80 2.76 IMIDAZOLECETIC ACID 127.002 81 5.63 thymine 127.1 110 2.86 DL-pipecolic acid 130 84 5.94 N-Acetylputrescine 131.001 114 11.2 hydroxyproline 132.004 68.2 7.65 leucine-isoleucine 1322.1 86 5.01 ornithine 133 70 12.68 asparagine 133.1 74 8.18 aspartate 134 74 8.57 adenine 136 119 3.89 methylcysteine 136.02 119.02 5.44 homocysteine 136.12 90.1 8.97 methylnicotinamide 137.001 94 13.61 histidinol 142.1 95 11.12 lysine 147 67 13.82 glutamine 147.1 84.1 8.01 0-acetyl-Lserine 148 106 4.73 glutamate 148.1 84.1 8.15 methionine 150.1 133 5.51 guanine 152.2 110 6.03 histidine 156.1 110.1 7.66 2-aminooctanoic acid 160 55.3 carnitine 162.1 103 6.58 methionine sulfoxde 166 74 6.71 phenylalanine 166.1 103 4.6 pyridoxamine 169 134 pyridoxine 170 134 3.2 1-methyl-histidimine 170.1 124 6.1 N-acetyl-ornithine 175 115.1 8.33 arginine 175.02 60 14.32 citrulline 176 159 8.68 N-CARBAMOYL-L-ASPARTATE 177.05 74 glucosamine 180 162 7.53 tyrosine 182.1 77 6.66 phosphorylcholine 184.001 125 8.19 3-phospho-sersine 186 88 10.17 N6-acetyl-L-lysine 189.001 84.2 7.84 acetyl lysine 189.002 84 N-acetyl-glutamine 189.1 130 4.96 N-acetyl-glutamate 190.1 84.1 8.07 Ng_Ng-dimethyl-Larginine 3 70 11.87 acetylcarnitine 204 85 4.82 tryptophan 205 85 5.58 kynurenine 209 146 5.2 N-acetyl-glucosamine 222 138 4.8 flavone 223 121 cystathionine 223 134 9.74 5-methoxytryptophan 235 176 5.02 cystine 241.002 74 8.77 cytidine 224.1 112 5.98 biotin 245.1 227 4 dexyadenosine 252 136 3.41 glycerophosphocholine 258.1 104 acadesine 259 110 D-glucosamine-6-phosphate 260 126 9.99 D-glucosamine-1-phosphate 260.1 162.1 thiamine 256 122 11.28 S-ribosyl-L-homocysteine_pos 268 88 deoxyguanosine 268.1 152 5.38 adenosine 268.15 136.1 4.03 1-methyladenosine 281.8 150 guanosine 284.1 135 6.63 L-arginino-succinate 291 70 Smethyl-5-thioadenosine 298 136 2.55 7-methylguanosine 298.002 166 6.71 dCMP 308 112 8.49 glutathine 308.1 163 8.11 dTMP 323 81 CMP 234 112 9.39 UMP 325 97 8.82 dAMP 332.1 136 6.93 Nicotinamide ribotide 335 123 aminoimidazole carboxamide ribonucltide 339 11 thiamine-phosphate 345.2 122 7.51 dGMP 348.1 135 9.21 AMP 348.15 136 7.81 IMP S-adenosyl-L-methioninamine 355 250 GMP 364 152 xanthosine-5-phoshate 365 97 riboflavin 377 243 3.25 S-adenosyl-L-homoCysteine_pos 385.1 136 7 S-adenosyl-L-methionine 399.1 250 9.03 folate 442 295 10.54 7_8-dihydrofolate 444.2 178 5-METHYL-THF 460.1 313.1 diiodothyronine 525.5 352.8 glutathione disulfide_pos 613 231 10.66 NAD+_POS 664.1 428 7.7 NADH 666.1 514 7.14 dephospho-CoA_POS 688 348 NADP+_pos 744.2 136 10.26 NADPH 746.15 729 10.26 coenzyme A_pos 768 261 8.15 FAD 786 348 5.99 acetyl-CoA_pos 810 303 7.21 propionyl-CoA_pos 824.1 317.1 acetoacetyl-CoA_pos 852 345 malonyl-CoA_pos 854 347 succinyl-CoA_pos 868.1 361 putrescine 89 72 spermidine 146 72 spermine 203.2 112.1 sarcosine 90.04 44.1 7.21 dcSAM agmatine_1 formtl_methionine formtl_methionine1 4_CL_phen_ala_1 4_CL_phen_ala_2 diethanolamine1 diethanolamine2 3-methyl-l-histidine1 3-methyl-l-histidine2 3-methyl-l-histidine3 carnosine1 carnosine2 carnosine3 aminoisobutanoate1 aminoisobutanoate2 gulose1 guanidinoacetate1 guanidinoacetate2 ascorbate1 ascorbate2 quinate-1 pyrazole1 pyrazole2 deoxycytidine diaminopimelate2 noradrenaline maleimide2 paraxanthine glucuronate1 glycerol thiourea dihydrouracil_1 succinate semialdehyd formamide malonate quinate-2 quinate_1 gamma_aminobutyrat isoleucine1 isoleucine2 leucine1 leucine2 1C-1N-glycine 78.1 31.5 8.51 4H-alanine 94.1 48.2 7.8 8H-valine 126.02 62.2 6.03 3H-leucine 135.1 89 5.01 2H-ornithine 135 72 12.68 3H-aspartate 137 76 8.57 3H-glutamate 151.1 87.1 8.15 3H-methionine 153.1 136 5.51 6C-phenylalanine 172.1 109 4.6 1C-4H-arginine 180.02 60 14.32 2H-citrulline 178 161 8.68 6C-tyrosine 188.1 83 6.66 ethanolamine-2 ethanolamine-3 ethanolamine-4 aminoadipate_1 aminoadipate_2 Methionine-sulfone 182.1 56 5.1 METABOLITES_END #END