#METABOLOMICS WORKBENCH spinelli_lab_20251113_082923 DATATRACK_ID:6685 STUDY_ID:ST004402 ANALYSIS_ID:AN007359 PROJECT_ID:PR002783 VERSION 1 CREATED_ON November 20, 2025, 6:25 pm #PROJECT PR:PROJECT_TITLE Metabolic Reprogramming during Human Neuron Differentiation Indicates PR:PROJECT_TITLE Glutaminase as a Key Determinant in Fragile X Syndrome PR:PROJECT_SUMMARY Metabolic homeostasis gone awry is a contributor to, if not an underlying cause PR:PROJECT_SUMMARY of, several neurologic disorders. Fragile X syndrome (FXS) is a PR:PROJECT_SUMMARY neurodevelopmental disorder caused by a trinucleotide repeat expansion in FMR1 PR:PROJECT_SUMMARY and consequent loss of the encoded protein FMRP, which results in downstream PR:PROJECT_SUMMARY molecular, neurologic, and mitochondrial deficits that are linked to cognitive PR:PROJECT_SUMMARY impairment. In human postmortem brain, many metabolites and solute carrier PR:PROJECT_SUMMARY proteins are coordinately dysregulated, which also occurs during differentiation PR:PROJECT_SUMMARY of human iPSCs into excitatory neurons. Metabolic tracing in FXS neurons PR:PROJECT_SUMMARY demonstrates a dearth of glutamine deamidation to glutamate, which reduces PR:PROJECT_SUMMARY anaplerosis into the TCA cycle, potentially hindering bioenergetic and PR:PROJECT_SUMMARY biosynthetic functions of mitochondria. Mechanistically, aberrant expression of PR:PROJECT_SUMMARY glutaminase isoforms in FXS is responsible for reduced glutaminolysis, thereby PR:PROJECT_SUMMARY altering glutamate levels which may contribute to FXS. 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 Polar metabolomics on iPSC derived forebrain excitatory neurons generated from a ST:STUDY_TITLE FXS and CRISPR edited isogenic control. ST:STUDY_SUMMARY Extract, measure, analyze polar metabolites from cell pellets of iPSC derived ST:STUDY_SUMMARY forebrain excitatory neurons generated from a FXS and CRISPR edited isogenic ST:STUDY_SUMMARY control. 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 SU:GENDER Male #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 - iControl_w1_1 Sample source:Male Homo sapien iPSCs derived neurons | Genotype:TD RAW_FILE_NAME(Raw_file_name)=2024_07_31_Sneha_15 SUBJECT_SAMPLE_FACTORS - iControl_w1_2 Sample source:Male Homo sapien iPSCs derived neurons | Genotype:TD RAW_FILE_NAME(Raw_file_name)=2024_07_31_Sneha_16 SUBJECT_SAMPLE_FACTORS - iControl_w1_3 Sample source:Male Homo sapien iPSCs derived neurons | Genotype:TD RAW_FILE_NAME(Raw_file_name)=2024_07_31_Sneha_17 SUBJECT_SAMPLE_FACTORS - iControl_w1_4 Sample source:Male Homo sapien iPSCs derived neurons | Genotype:TD RAW_FILE_NAME(Raw_file_name)=2024_07_31_Sneha_18 SUBJECT_SAMPLE_FACTORS - iControl_w1_5 Sample source:Male Homo sapien iPSCs derived neurons | Genotype:TD RAW_FILE_NAME(Raw_file_name)=2024_07_31_Sneha_19 SUBJECT_SAMPLE_FACTORS - FXS_w1_1 Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS RAW_FILE_NAME(Raw_file_name)=2024_07_31_Sneha_20 SUBJECT_SAMPLE_FACTORS - FXS_w1_2 Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS RAW_FILE_NAME(Raw_file_name)=2024_07_31_Sneha_21 SUBJECT_SAMPLE_FACTORS - FXS_w1_3 Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS RAW_FILE_NAME(Raw_file_name)=2024_07_31_Sneha_22 SUBJECT_SAMPLE_FACTORS - FXS_w1_4 Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS RAW_FILE_NAME(Raw_file_name)=2024_07_31_Sneha_23 SUBJECT_SAMPLE_FACTORS - FXS_w1_5 Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS RAW_FILE_NAME(Raw_file_name)=2024_07_31_Sneha_24 #COLLECTION CO:COLLECTION_SUMMARY iPSC lines were cultured on Matrigel coated plates in mTeSR™1 (Catalog #85850) CO:COLLECTION_SUMMARY with 10uM ROCK inhibitor (Y-27632). Neural induction was performed using the CO:COLLECTION_SUMMARY embryoid body formation protocol from StemCell technologies. Briefly cells were CO:COLLECTION_SUMMARY plated on Matrigel coated AggreWell™800 wells in STEMdiff™ Neural Induction CO:COLLECTION_SUMMARY Medium + SMADi and embryoid bodies were allowed to form for 13 days followed by CO:COLLECTION_SUMMARY Rosette selection as per manufactures instructions. The rosettes were plated on CO:COLLECTION_SUMMARY Poly-L-Ornithine (PLO)/ laminin coated plates for 3 days and then dissociated CO:COLLECTION_SUMMARY into single cells and expanded as NPCs in STEMdiff™ Neural Progenitor Medium. CO:COLLECTION_SUMMARY To generate neuron precursors, NPCs were cultured in STEMdiff™ Forebrain CO:COLLECTION_SUMMARY Neuron Differentiation media (Catalog #08600) for 3 days on PLO/laminin plates CO:COLLECTION_SUMMARY followed by replating at a density of 135,000 cells/cm2 in PLO/laminin plates in CO:COLLECTION_SUMMARY STEMdiff™ Forebrain Neuron Maturation media (Catalog #08605) with Compound E CO:COLLECTION_SUMMARY for 4 weeks. CO:SAMPLE_TYPE Cultured cells #TREATMENT TR:TREATMENT_SUMMARY No treatment other than standard culturing conditions and genotypes. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY For extraction from cell pellets from in-vitro cultures, samples were incubated SP:SAMPLEPREP_SUMMARY on dry ice with cold 80% methanol. The extracts were spun down and the SP:SAMPLEPREP_SUMMARY supernatant was vacuum dried before resuspending in LC/MS grade water. #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 iControl_w1_1 iControl_w1_2 iControl_w1_3 iControl_w1_4 iControl_w1_5 FXS_w1_1 FXS_w1_2 FXS_w1_3 FXS_w1_4 FXS_w1_5 Factors Sample source:Male Homo sapien iPSCs derived neurons | Genotype:TD Sample source:Male Homo sapien iPSCs derived neurons | Genotype:TD Sample source:Male Homo sapien iPSCs derived neurons | Genotype:TD Sample source:Male Homo sapien iPSCs derived neurons | Genotype:TD Sample source:Male Homo sapien iPSCs derived neurons | Genotype:TD Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS 1-Aminocyclopropanecarboxylic acid 148499020.2 185134150.8 156056456.2 209702032.5 247193366.8 174549206.3 206598053.1 201252405.3 178461240.7 193271164.1 1-Methyl nicotinamide 2516019.302 2977520.684 2994008.298 4739083.697 5614333.83 27223697.06 26593358.99 29187575.25 41763256.75 40313069.25 2,6-Diaminopimelic acid 2045556.702 3122107.819 2562338.436 2698262.151 3713973.675 2508612.109 3762779.615 3237337.282 2592519.206 2839489.461 2-Amino-2-deoxy-D-mannose 1608207.599 2655364.412 1287121.741 2798315.941 2551990.772 732801.3547 676734.8614 1879141.174 970131.3697 1663737.448 3-Aminoisobutanoic acid 222868464.9 206221339.9 174135300.4 661392808 675772772.1 81977612.39 79697165.36 90679350.33 114126533.2 109128116.5 3-Dehydroxycarnitine 492991105.7 511551172 461118448.4 787019890.8 805078968.8 193356276.8 196587620.4 207907127.7 178008647.9 182790312.7 4a-Carbinolamine tetrahydrobiopterin 411853015.8 585827529.6 499506059.2 523816053.7 653880700.3 366822749.1 533892913.3 481563187.6 388233600.3 430823394.4 4-Guanidinobutanoic acid 16382593.5 16271517.91 13110747.1 19563158.33 19056427.83 9252961.709 8191292.112 11126122.55 8398721.819 9205010.94 5-Amino-levulinic acid 184765442.9 217570845.6 189711153.6 235428530 278920263 188518377.9 216614122.6 219877727.4 183309330.3 198695385.2 5'-Methylthioadenosine 977914.6442 979535.1975 708702.3621 1857481.079 2098115.14 1159488.169 1468895.484 1568311.167 1442537.716 1456089.226 6-Hydroxydopamine 3005810.428 4084157.555 3826304.291 5088473.516 6322326.263 3392226.09 5153349.13 5034378.001 4268078.285 4509649.719 Acetylcholine 38956328.89 40132103.95 35682531.17 61176479.43 62905360.77 15025078.94 15328292.5 16299377.79 13941621.84 14091809.82 Acetyl-CoA 136948.3136 55428.15964 187493.0638 478527.6069 328678.4067 257092.552 306464.3132 283030.7043 53339.06408 89636.43991 Alanine 78266100.93 76752240.95 72426089.59 126847059.5 134361367.1 107261773.2 105073698.9 110828041.1 113759002.7 119963611.8 Allothreonine 597360665.6 730035370.8 626519095.9 818847671.5 965409541.5 705451831.6 815351188.3 814329240.6 723112253.2 763675586.2 alpha-Aminoadipic acid 11257681.7 9820071.733 9114390.062 24173299.02 26008746.71 11045717.41 9823330.927 10617107.88 13764818.7 14692552.2 Arginine 263139784.9 419073054.3 364116697.9 402185134.8 516265103.9 332909687.8 468523058.4 441706995 364637956.6 409269116.8 Argininosuccinic acid 293755.5866 296511.6108 256664.8396 493174.2237 528423.966 505372.7527 479191.9359 591944.4396 689134.0985 652910.4019 Asparagine 8180231.932 9455272.269 8276287.397 11201702.25 12828188.24 9074204.18 10177540.42 10092420.38 9288950.192 9779650.683 Betaine 688309736.3 953457185.5 782073489 873491960.3 1128276445 613195073.8 890120239 818628062.7 677575099.7 714342406.1 Biotin 7663082.373 9423164.567 7031613.109 20131661.34 22074191.43 7652815.059 9058663.65 8493109.529 8394159.637 8058621.369 CAR 2:0 170104068.5 159762146.8 152122606.2 281048727.9 268799882.3 205752538.8 193045264 208192778 260367313.3 255712555.9 CAR DC5:0 625373.2133 550114.6956 582153.3991 643508.7176 628728.1925 520727.3389 501188.7721 527677.1697 485873.483 441338.8426 Carnitine 604848901.2 704716941.6 601802312.3 814835239.5 918632741.5 471582819.4 594954875.4 557688235.5 495959781.5 520570117.6 CDP-choline 6418326.93 7182180.661 6167535.09 10931292.37 11396830.71 3840427.083 3494727.384 3415211.722 3301032.012 3270577.267 Choline 33699247.98 45846288.87 36136132.56 33100800.89 36545478.64 16599180.72 24970664.94 24458516.11 19298292.99 17806246.43 Choline phosphate 3515046870 3850920496 3172506374 7586359830 7990350423 5899067179 5903713302 6048876138 6716643217 6711289324 cis-4-Hydroxy-D-proline 184765442.9 217570845.6 189711153.6 235428530 278920263 188518377.9 216614122.6 219877727.4 183309330.3 198695385.2 Citrulline 1954063.106 1532606.551 1237330.431 2546559.403 1434496.514 1418452.312 935960.415 727975.0235 736711.365 4517517.203 Creatine 1429353236 1259006892 1139419009 3093441324 3128551688 3190989286 2966261414 3135098109 3572004594 3755018243 Creatinine 44712741.91 51796532.1 48807197.65 69943825.55 75027269.78 234242712.1 168238970.4 124369108 206849418 112041163.1 Cys-Gly 293080.8129 158705.1595 258130.8498 176272.0318 68538.13266 533944.0879 290001.7306 187900.2114 532160.3457 251884.8093 Cystathionine 2102752.606 2188991.538 1957488.391 3174136.838 2963212.522 3068182.059 2939360.556 3020997.461 3479454.97 3274063.274 Cystine 136518.6699 574294.5672 230575.8087 39126.98606 39254.5899 0 38849.40518 14703.62752 0 0 Cytidine 697147.2112 628880.9805 631176.4168 1161587.83 1009929.784 858494.1459 703126.1161 889564.7718 853276.6563 797213.3577 Cytosine 2006412.397 2189627.541 1718380.952 3641661.255 3945566.321 31243400.62 30633009.17 34066617.78 42927484.69 42665653.59 D-Alanine 78266100.93 76752240.95 72426089.59 126847059.5 134361367.1 107261773.2 105073698.9 110828041.1 113759002.7 119963611.8 Dethiobiotin 1991860.517 1429524.284 1296943.504 2002706.857 1915959.725 1093963.539 1060524.639 1160247.995 1447189.689 1389303.951 Diethanolamine 4463025.675 4798130.677 3996217.184 3858662.759 5012617.454 3600868.933 1866924.199 2072403.461 2804505.901 3139633.136 Dihydrouracil 744019.7852 647876.4224 804070.8811 1218227.74 1339398.968 1474454.786 1410480.016 1319222.552 1519174.071 1975312.303 Dimethylarginine 1166227.758 1344978.851 823365.8628 2584935.786 2726581.513 1840557.935 2131141.39 2028207.459 2156743.358 2399307.802 D-Ornithine 2814051.053 3530316.297 2178071.322 7611381.986 5102362.244 2320815.214 2537797.185 2920996.625 3017859.951 2789945.431 Galactosamine 1707608.381 2655364.412 1287121.741 2798315.941 2551990.772 732801.3547 676734.8614 1879141.174 970131.3697 1663737.448 Glucosamine 1660291.905 2655364.412 1287121.741 2798315.941 2551990.772 732801.3547 676734.8614 1879141.174 970131.3697 1663737.448 Glucosamine 6-sulfate 0 0 0 12557.60283 0 0 0 0 0 0 Glutamine 341014744.6 409199171.5 373155367.4 691361443.6 793976211 962651903.3 998331029.5 1019170842 1035663861 1064693113 Glutathione 16075221.69 14098676.6 12265906.73 14382073.36 10571190.47 22575181.56 15457094.89 10682755.19 21442693.97 19648004.67 Glycine 3407633.946 3464036.978 3137966.735 5902651.433 6163462.63 4860606.098 5535351.067 5918285.533 6862294.047 7250254.059 Guanidoacetic acid 3595667.941 3223583.748 3037837.759 4604953.076 4444088.231 29727377.99 27064996.52 27069570.96 45502751.32 47815336.91 Guanine 3818430.029 4476983.416 3637569.958 5371506.342 6238035.609 3670513.959 4195360.488 3708335.117 4668279.897 3456174.003 Homocysteine 244126.5246 198715.0203 221420.5759 319195.351 336763.08 391027.1079 377047.8667 423519.5244 373032.6728 395659.6519 Homoserine 597360665.6 730035370.8 626519095.9 818847671.5 965409541.5 705451831.6 815351188.3 814329240.6 723112253.2 763675586.2 Hypoxanthine 17559696.54 19468276.97 15061626.86 31522269.65 43710420.77 14374577.36 18792051.45 20870124.13 16921963.28 18407071.96 Isoleucine 1248092655 1673187339 1421728889 1499273497 1903943102 1118796085 1581587447 1491980747 1203199188 1284293475 Kynurenine 454191.9465 477972.9368 656362.9928 819236.2746 1121911.58 371815.3626 624441.7318 654786.7715 460872.0695 704454.1762 Leucine 123232409.8 164214522.4 144002930.1 152910264.4 214824699.1 126905133.9 183671812.7 156693710.3 121188703 137729437.6 L-Homocysteine thiolactone 449402.7766 74514.74606 688413.3966 46221.64246 487628.782 1575390.291 0 622662.2558 996586.0668 914037.8365 Lysine 40147496.68 63034319.08 49369666.44 58445857.78 74891281.32 46893480.62 76928698.34 66131213.68 53902090.87 59753183.27 Methionine 87814718.77 106900631.9 86431980.72 124120508.5 151110120.2 65008931.77 89394662.93 73007271.45 89107606.84 76432337.75 Methionine sulfoximine 2514344.54 3433606.443 2813237.084 1761566.78 3073673.829 1468199.871 2797957.921 2057970.224 1556839.285 1759946.222 Methyl vanillate 57502.38971 77748.48289 58807.47027 136809.4142 55939.52343 27979.54729 15899.98928 24612.7428 25398.69675 15721.54405 N(2)-Acetyllysine 3381155.438 2628763.959 3245480.102 3073033.764 4103671.09 2009186.983 2967478.057 2757403.636 2578248.5 2186660.314 N-6-Trimethyllysine 1668402.892 1743806.301 1403404.944 2601873.565 2600238.79 3291910.911 3220309.129 3405070.517 4144957.439 4040551.866 N-Acetyl-mannosamine 748523.7322 707586.7169 714985.5387 1101805.563 1302168.197 844495.1691 541631.32 601907.707 918909.9526 912146.6871 N-Acetylneuraminic acid 560640.169 747754.1243 604445.9778 891978.132 860573.787 990604.9964 1000364.26 1053316.02 876736.7168 927820.8996 NAD+ 15106944.93 16228358.1 13924812.58 25712589.73 28011564.23 17818170.73 18350949.47 18470568.64 19292754.51 19099192.84 NADP+ 221648.5841 135665.9639 255327.8365 569004.2167 462221.0007 418688.1816 484954.9098 383351.3189 206590.4369 250122.9725 Niacinamide 79650477.56 132683610.9 91650276.57 88398355.69 135154316.4 62373740.25 120189989 104490799.3 66316522.33 120145830.6 Norleucine 123692458 164907429.1 128145298.3 153197455.4 194533112.6 113414768.6 164652176 139576184.5 121239201.8 122098613.7 Norvaline 688309736.3 953457185.5 782073489 873491960.3 1128276445 613195073.8 890120239 818628062.7 677575099.7 714342406.1 Ornithine 2581034.848 2737269.088 1720831.036 7551555.883 3841074.65 2010808.036 2537797.185 2613098.48 2592920.393 2583363.893 Oxidized glutathione 7201563.942 8912455.808 7688044.111 20452082.87 21310270.67 20493095.1 19698872.97 23282166.56 23696432.17 20855193.88 Pantothenic acid 275205436.6 294673744.8 248392857.9 733641477.9 732941029.9 306968333.4 323241885.3 332599052.9 335971238.3 316208162.7 Phenylalanine 1293568901 1859606679 1435582136 1764634010 2366326485 1280497852 1965191908 1766626847 1390461928 1547109084 Phosphoethanolamine 88932135.31 85764023.02 88249032.6 129046423.2 127217104.9 67883960.36 68278373.28 70625129.06 66060309.06 65258987.05 Proline 8779453239 9689578326 8776556129 10524044419 11484202207 7009038855 8272089256 8126872735 7410447314 7631736353 Pyridoxine 187496600.4 263104549.7 212004355.9 229041131.7 339332583.1 174182308.8 299837043.3 238847561.8 205923482 215509989.9 Riboflavin 0 0 0 0 0 0 0 0 0 0 S-Adenosylhomocysteine 308769.3777 335282.1867 288471.6324 885251.8217 842869.3129 559919.1386 778907.4151 545234.8352 691562.9508 771671.3979 S-Adenosylmethionine 3158730.454 3579755.775 3229017.197 4104123.196 3326778.275 2946327.596 3034553.42 2873992.965 2937665.469 2421246.428 Sarcosine 78266100.93 76752240.95 72426089.59 126847059.5 134361367.1 107261773.2 105073698.9 110828041.1 113759002.7 119963611.8 S-Carboxymethyl-cysteine 210474.7572 23474.2456 186215.9237 451686.599 733689.3971 606777.6079 1184363.091 897929.764 828543.2545 928444.7046 Serine 38803325.93 44186890.18 37901910.9 51900968.5 54669164.04 50802231.42 54291575.44 54737344.01 55004590.47 56820685.39 Serotonin 340435.4685 384969.6434 362590.5048 179156.447 291015.1888 630530.1421 870266.5953 632871.3458 362594.3362 349779.1491 Taurine 5551479.828 5546275.379 4876795.362 6437834.803 6194063.616 2797335.771 2624629.283 2789847.177 3047898.574 3683538.391 Thiamine 5819995.019 8230873.675 4917696.563 7226510.986 8178847.877 5062748.092 8167485.974 7766505.097 6637756.372 6775496.69 Threonine 597360665.6 730035370.8 626519095.9 818847671.5 965409541.5 705451831.6 815351188.3 814329240.6 723112253.2 763675586.2 trans-4-Hydroxyproline 184765442.9 217570845.6 189711153.6 235428530 278920263 188518377.9 216614122.6 219877727.4 183309330.3 198695385.2 Trigonelline 16139202.17 16665442.77 15449419.18 18578862.52 20922870.55 13105179.99 13461372.73 13543561.38 13337799.43 12802731.72 Tryptophan 126490703.3 183004357.6 146887274.4 174149797.9 237921688 129039135.4 204980027.3 169123127.5 136310993.8 148202262.9 Tyrosine 32856375.98 45892234.11 37538371.75 48943562.93 56609607.24 32498083.62 45161496.23 40420827.99 36183385.05 38544612.97 UDP-N-acetylgalactosamine 1259292.855 1243079.967 1254652.643 2734759.293 3182419.298 1913332.185 1862609.704 1917510.14 2093022.472 1986345.672 Valine 688309736.3 953457185.5 782073489 873491960.3 1128276445 613195073.8 890120239 818628062.7 677575099.7 714342406.1 Xanthurenic acid 367786.2153 165739.9461 306248.4076 306299.7759 672309.264 270120.2033 606991.1981 259089.1646 356620.7555 710856.8514 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention Index Quantified m/z PubChem ID KEGG ID Polarity 1-Aminocyclopropanecarboxylic acid 7.6 102.05496 535 C01234 Positive 1-Methyl nicotinamide 12.5 138.07876 457 C02918 Positive 2,6-Diaminopimelic acid 11.8 191.10263 99290 C00666 Positive 2-Amino-2-deoxy-D-mannose 7.81 180.08665 440049 C03570 Positive 3-Aminoisobutanoic acid 8.5 104.07061 64956 C05145 Positive 3-Dehydroxycarnitine 7.16 146.11756 134 C01181 Positive 4a-Carbinolamine tetrahydrobiopterin 6.5 240.10912 119055 C02953 Positive 4-Guanidinobutanoic acid 8.1 146.0924 500 C01035 Positive 5-Amino-levulinic acid 7.66 132.06552 137 C00430 Positive 5'-Methylthioadenosine 3.3 298.09684 439176 C00170 Positive 6-Hydroxydopamine 7.42 170.08117 4624 0 Positive Acetylcholine 7 147.12538 187 C01996 Positive Acetyl-CoA 8.1 810.13305 444493 C00024 Positive Alanine 7.9 90.05496 5950 C00041 Positive Allothreonine 7.5 120.06552 99289 C05519 Positive alpha-Aminoadipic acid 8.7 162.07608 469 C00956 Positive Arginine 12.3 175.11895 6322 C00062 Positive Argininosuccinic acid 10.22 291.12991 16950 C03406 Positive Asparagine 8.26 133.06077 6267 C00152 Positive Betaine 5.6 118.08626 247 C00719 Positive Biotin 4.5 245.09544 171548 C00120 Positive CAR 2:0 5.5 204.12303 7045767 C02571 Positive CAR DC5:0 7.17 276.14416 71317118 0 Positive Carnitine 7 162.11247 10917 C00318 Positive CDP-choline 8.8 490.12243 13804 C00307 Positive Choline 9.75 105.11482 305 C00114 Positive Choline phosphate 8.5 184.07332 1014 C00588 Positive cis-4-Hydroxy-D-proline 7.6 132.06552 440014 C03440 Positive Citrulline 8.6 176.10297 9750 C00327 Positive Creatine 8 132.07675 586 C00300 Positive Creatinine 4.7 114.06619 588 C00791 Positive Cys-Gly 9.15 179.04849 439498 C01419 Positive Cystathionine 9.5 223.0747 439258 C02291 Positive Cystine 9 241.03112 67678 C00491 Positive Cytidine 6.13 244.0928 6253 C00475 Positive Cytosine 5.45 112.05054 597 C00380 Positive D-Alanine 7.9 90.05496 71080 C00133 Positive Dethiobiotin 4.6 215.13902 445027 C01909 Positive Diethanolamine 7.5 106.08626 8113 C06772 Positive Dihydrouracil 7.8 115.0502 649 C00429 Positive Dimethylarginine 10.1 203.15025 123831 C03626 Positive D-Ornithine 11 133.09715 71082 C00515 Positive Galactosamine 8.21 180.08665 3034366 0 Positive Glucosamine 7.88 180.08665 439213 C00329 Positive Glucosamine 6-sulfate 10.12 260.04346 72361 C04132 Positive Glutamine 8.1 147.07642 5961 C00064 Positive Glutathione 8.5 308.09108 124886 C00051 Positive Glycine 8.5 76.0393 750 C00037 Positive Guanidoacetic acid 8.5 118.0611 763 C00581 Positive Guanine 6.5 152.05669 135398634 C00242 Positive Homocysteine 9.38 136.04268 91552 C00155 Positive Homoserine 7.7 120.06552 12647 C00263 Positive Hypoxanthine 5.21 137.04579 135398638 C00262 Positive Isoleucine 5.5 132.10191 6306 C00407 Positive Kynurenine 5.4 209.09207 161166 C00328 Positive Leucine 5.3 132.10191 6106 C00123 Positive L-Homocysteine thiolactone 3.05 118.03211 134505 0 Positive Lysine 11.9 147.1128 5962 C00047 Positive Methionine 5.7 150.05833 6137 C00073 Positive Methionine sulfoximine 8.1 181.06414 16118 C03510 Positive Methyl vanillate 2.6 183.06519 19844 0 Positive N(2)-Acetyllysine 8 189.12337 192590 C12989 Positive N-6-Trimethyllysine 10.8 189.15975 440120 C03793 Positive N-Acetyl-mannosamine 6.54 222.09721 439281 C00645 Positive N-Acetylneuraminic acid 7.5 310.11326 3568 C00270 Positive NAD+ 8 664.1164 5893 C00003 Positive NADP+ 10 744.08273 5886 C00006 Positive Niacinamide 3.33 123.05529 936 C00153 Positive Norleucine 5.25 132.10191 21236 C01933 Positive Norvaline 5.7 118.08626 439575 C01799 Positive Ornithine 11 133.09715 6262 C00077 Positive Oxidized glutathione 10.5 613.15924 65359 C00127 Positive Pantothenic acid 4.5 220.11795 6613 C00864 Positive Phenylalanine 4.87 166.08626 6140 C00079 Positive Phosphoethanolamine 9.3 142.02637 1015 C00346 Positive Proline 6.76 116.07061 145742 C00148 Positive Pyridoxine 4.3 170.08117 1054 C00314 Positive Riboflavin 4 377.14556 493570 C00255 Positive S-Adenosylhomocysteine 7 385.12886 439155 C00021 Positive S-Adenosylmethionine 8.4 400.15234 34756 C00019 Positive Sarcosine 7.97 90.05496 1088 C00213 Positive S-Carboxymethyl-cysteine 8.89 180.03251 1080 C03727 Positive Serine 8.5 106.04987 5951 C00716 Positive Serotonin 12 177.10224 5202 C00780 Positive Taurine 8.1 126.02194 1123 C00245 Positive Thiamine 10 266.11958 1130 C00378 Positive Threonine 7.8 120.06552 6288 C00188 Positive trans-4-Hydroxyproline 7.6 132.06552 5810 C01157 Positive Trigonelline 5.94 138.05496 5570 C01004 Positive Tryptophan 5.9 205.09715 6305 C00078 Positive Tyrosine 6.65 182.08117 6057 C00082 Positive UDP-N-acetylgalactosamine 8.6 608.08885 1167 C00203 Positive Valine 5.7 118.08626 6287 C00183 Positive Xanthurenic acid 7 206.04478 5699 C02470 Positive METABOLITES_END #END