#METABOLOMICS WORKBENCH spinelli_lab_20251113_072833 DATATRACK_ID:6682 STUDY_ID:ST004399 ANALYSIS_ID:AN007353 PROJECT_ID:PR002783 VERSION 1 CREATED_ON November 20, 2025, 6:10 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 Intracellular polar metabolomics on neural progenitor cells (NPCs) generated ST:STUDY_TITLE using dual SMAD inhibition method from FXS and CRISPR edited isogenic rescue ST:STUDY_TITLE induced pluripotent stem cells (iPSCs) ST:STUDY_SUMMARY Extract, measure, analyze polar metabolites from cell pellets of neural ST:STUDY_SUMMARY progenitor cells (NPCs) generated using dual SMAD inhibition method from FXS and ST:STUDY_SUMMARY CRISPR edited isogenic rescue induced pluripotent stem cells (iPSCs) 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/E3 1 Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:TD RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_E3C1.raw SUBJECT_SAMPLE_FACTORS - iControl/E3 2 Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:TD RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_E3C2.raw SUBJECT_SAMPLE_FACTORS - iControl/E3 3 Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:TD RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_E3C3.raw SUBJECT_SAMPLE_FACTORS - FXS 1 Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:FXS RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_FXSC1.raw SUBJECT_SAMPLE_FACTORS - FXS 2 Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:FXS RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_FXSC2.raw SUBJECT_SAMPLE_FACTORS - FXS 3 Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:FXS RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_FXSC3.raw SUBJECT_SAMPLE_FACTORS - C1-2 1 Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:TD RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_isoE3C1.raw SUBJECT_SAMPLE_FACTORS - C1-2 2 Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:TD RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_isoE3C2.raw SUBJECT_SAMPLE_FACTORS - C1-2 3 Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:TD RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_isoE3C3.raw SUBJECT_SAMPLE_FACTORS - FXS-SW 1 Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:FXS RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_isoFXSC1.raw SUBJECT_SAMPLE_FACTORS - FXS-SW 2 Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:FXS RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_isoFXSC2.raw SUBJECT_SAMPLE_FACTORS - FXS-SW 3 Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:FXS RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_isoFXSC3.raw #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:SAMPLE_TYPE Cultured cells #TREATMENT TR:TREATMENT_SUMMARY To generate neuron precursors, NPCs were cultured in STEMdiff™ Forebrain TR:TREATMENT_SUMMARY Neuron Differentiation media (Catalog #08600) for 3 days on PLO/laminin plates TR:TREATMENT_SUMMARY followed by replating at a density of 135,000 cells/cm2 in PLO/laminin plates in TR:TREATMENT_SUMMARY STEMdiff™ Forebrain Neuron Maturation media (Catalog #08605) with Compound E TR:TREATMENT_SUMMARY for 4 weeks. #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/E3 1 iControl/E3 2 iControl/E3 3 FXS 1 FXS 2 FXS 3 C1-2 1 C1-2 2 C1-2 3 FXS-SW 1 FXS-SW 2 FXS-SW 3 Factors Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:TD Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:TD Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:TD Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:FXS Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:FXS Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:FXS Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:TD Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:TD Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:TD Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:FXS Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:FXS Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:FXS 1-Aminocyclopropanecarboxylic acid 27823070.87 25087952.04 27976844.67 28792816.59 23059874.96 27899647.39 29564872.94 30213042.25 30442276.4 52653384.08 52223216.9 63806221.98 1-Methyl nicotinamide 2719715.604 2700974.803 2888106.629 71310903.97 62309971.98 77201773.99 3582954.382 3387323.482 3037889.068 4677763.792 4148017.538 4627908.5 2,6-Diaminopimelic acid 1895540.762 1563603.942 1690018.009 3009820.981 2447438.278 2549697.158 2284652.543 1888469.421 1819264.922 6367120.057 6283649.744 7700789.607 2-Amino-2-deoxy-D-mannose 0 3823282.426 0 1520951.884 2579327.713 2747004.948 3729899.344 3572017.601 2387277.402 4474194.97 4972240.556 4912129.04 2-Hydroxypyridine 485649.8695 274118.1656 265277.2181 262560.4138 244726.4483 110303.65 210185.1596 1385668.384 194580.3937 353080.2682 1634760.505 275847.8728 3-Aminoisobutanoic acid 15390292.54 14850467.05 13683636.4 15397965.44 13290416.36 15942020.95 29973284.86 30064916.1 32447228.91 27656207.64 25746035.83 25426711.91 3-Dehydroxycarnitine 2207727296 2199564804 2426888722 3926522574 3510531531 3998076399 1327303980 1347568661 1344995831 1492128752 1481123383 1522963106 3-Methylhistidine 1146848.749 1393550.208 2413950.31 2200349.364 2216966.321 2456931.917 1422686.231 1634783.855 1662505.506 4499675.15 4479155.829 5734973.757 4a-Carbinolamine tetrahydrobiopterin 644031792.3 580300241.4 624113596.7 1048046798 941884835.2 1043165587 825618586.3 772921608.1 758357357.5 1607645599 1589195308 1874925422 4-Guanidinobutanoic acid 16744141.57 16404679.54 17035122.43 16384765.52 14232046.27 16393385.55 12378416.7 11823247.75 13160640.94 31995023.1 30751847.69 33479238.96 5-Amino-levulinic acid 2299166.762 2146841.836 2479032.306 4032942.304 3511250.174 4273669.848 5353077.311 5892656.896 5782235.879 6494382.566 6082382.296 6419724.375 5-Methylcytosine 996021.9672 956469.0066 795367.7795 8077850.328 6344593.084 7709706.116 360328.78 403950.7117 592524.7594 7930031.723 7188305.403 7792256.269 5'-Methylthioadenosine 8562178.891 7021992.814 7937035.458 13633324.27 1431925.708 17802698.7 6179155.578 6022756.269 7210694.252 16085798.14 15259392.67 13988645.56 Acetylcholine 170030634.5 169717752.3 188710583.7 304346405.3 272566912.8 306872574.8 1616849.947 1299508.064 1648103.576 2697570.246 2791345.957 2959215.989 Acetyl-CoA 393125.9085 567664.0123 537791.9885 0 0 0 101062923.1 105266309.2 104230393.7 114824055.9 113901222.7 117732215 Alanine 65712759.93 62241048.68 69372904.75 105629053.9 122440800.3 103100442.4 313050.1181 327626.94 275872.1006 24152.68816 58740.99115 28898.4608 Allothreonine 118839326.6 107109622.8 118358792.1 121933161 97907241.83 123114052.1 0 0 0 0 0 0 alpha-Aminoadipic acid 2264480.243 3287857.904 2719179.023 1087027.81 965415.8274 993438.9925 129628604.9 125583217.6 129217991.1 231790719.6 221462285.6 273525879.3 Arginine 396556955.3 353633736.2 397135077.9 463439791.3 437584203 500276431.7 0 0 0 0 0 0 Argininosuccinic acid 3185001.964 3029610.256 3386508.762 4350828.832 4522196.123 5375763.13 1982262.447 2407093.883 2268115.468 3842558.136 4090847.762 3735985.792 Asparagine 25256119.51 24628563.24 26060150.96 26474770.21 21534618.49 27674000.12 423170086.3 388484907.1 364714935.8 1012937877 971180553 1253823223 beta-Alanine 60953116.58 59063798.67 65027008.41 100680261.4 116255503.8 98753113.04 244091713.7 235491392.1 237075865.5 150753635.1 150721889.4 148876200.5 Betaine 191235299.2 184747000.7 206083885.2 70255455.15 100692998.9 95381530.31 180838537.6 151100918.1 183903414.3 287491073.7 284321994.5 271793909.8 Biotin 5548086.141 5652666.411 5933666.058 9115523.403 7829540.742 9443483.577 50163060.27 47304058.56 54424260.49 243717465.4 229272629.2 244958034.4 CAR 2:0 197225759.2 210531705 217123770.6 314575979.2 291499333.5 342094509.2 9734816.537 9819974.139 9299947.667 18668182.16 17988949.85 18925888.06 CAR DC5:0 343801.495 170513.1591 221579.0436 66442.98755 116409.5033 74122.22845 928173.0897 1075849.839 1084168.688 1638903.643 1891450.375 1294314.249 Carnitine 584650183.7 561532809.2 606693207.7 531949509.6 454730273.8 533602376.6 224944735.1 230921609.9 240429944.5 412716869 406980553.2 391198382.7 CDP-choline 8660561.727 9480671.802 9492134.376 6294288.091 6003171.393 6941071.576 652119885.7 633693628.3 632288581.4 1004607345 1015334643 1210102581 Choline 19846890.76 28007396.45 25938908.1 8945242.25 32609387.62 29293655.55 14573848.43 14492933.05 14907908.18 20222585.07 18757696.47 18933495.94 Choline phosphate 6111501465 6175982664 6839149649 8193194422 7330917660 8764450297 26374387.54 23292695.9 28349118.96 40161775.35 33542106.21 29111474.01 cis-4-Hydroxy-D-proline 1730558.262 1641707.443 1809238.332 3626683.906 3334253.373 3995951.052 18444563.16 20087544.32 23916328.13 43831454.47 54440973.95 70356856.9 Citrulline 985142.8008 952441.9067 1044133.454 193424.0503 301903.018 544618.1289 47813143.97 46987968.31 49275205.67 106299206.9 109701506.4 105095005.3 Coenzyme A 0 0 65587.81976 1576623.513 1884609.744 1117076.611 977456.8676 1265103.532 749768.6859 2839399.607 3515327.659 3939686.751 Creatine 1609064193 1621399450 1691416921 2850878165 3953980255 2704803367 565820.3038 559556.9652 508895.0712 772806.4393 728227.4024 733798.6829 Creatinine 27535102.18 16795440.11 19556021.83 24940956.28 22681120.12 28337256.76 1061546.636 1068725.845 1628622.916 865243.1237 1158833.218 119689.5864 Cys-Gly 6360372.782 3171869.653 3388868.747 13938048.65 14787330.7 8494065.526 7041313.983 7853749.267 8728562.51 19778252.13 23216808.1 20134483.74 Cystathionine 9442817 9277726.986 9936520.178 13488085.78 12347308.09 14645106.32 12739059.05 10589603.81 12807713.63 18129470.31 18354888.55 17336528.98 Cystine 0 0 0 0 0 0 3449017.192 3702746.58 4195832.333 48147177.03 46117783.86 49143639.68 Cytidine 328077.3068 297041.2671 128470.6846 9773650.536 8258118.437 9904812.179 0 0 0 0 0 0 D-Alanine 66689902.26 64674477.13 71323023.82 105629053.9 129097930.9 103100442.4 0 0 0 712510.968 764526.9889 789371.3551 Dethiobiotin 1732272.817 1806178.454 1932179.323 3137078.757 2871702.552 3644008.315 546197.3352 667539.5994 557717.9963 2269518.194 2292957.525 2204979.08 Diethanolamine 28431074.24 21047296.57 16440698.07 5862288.906 6032784.563 17593200.57 2383012.651 2913817.997 3023573.309 4936859.368 5523847.89 5015148.708 Dihydrouracil 1285356.017 1540440.779 1220502.089 1357780.603 2303305.86 1387231.933 6934227.899 8448155.898 7980813.715 11488127.78 9969831.59 7953450.171 Dimethylarginine 3334281.159 3594174.884 3739642.234 10014717.91 10804291.29 13013494.65 600638.3866 549998.0211 1033872.605 4040092.805 3803259.609 3903592.3 D-Ornithine 1358469.745 1136816.998 934811.6824 1317220.678 896817.4727 2046885.835 8336758.076 9525517.227 10042225.16 34102652.61 28638400.01 24807330.41 Ethyl 3-indoleacetate 0 0 63857.24398 159144.8731 116305.1836 615716.4354 313026.5988 286906.4024 277783.5994 536623.6304 428702.512 450742.2912 FAD 0 0 0 370176.9702 144960.076 363040.6952 0 34049.98421 109205.3568 460119.8766 155757.4801 433469.3887 Galactosamine 9037898.107 4488644.432 5220910.141 4442379.01 3490718.396 4040808.308 1623855.491 856032.5099 1105824.804 917386.7865 1211780.99 1426451.09 Glucosamine 5184510.229 2134491.715 3158185.136 3186679.255 2750138.967 2585787.278 1349588.937 1347904.655 1316555.17 3018138.966 3019492.817 2827000.889 Glucosamine 6-sulfate 0 0 0 0 0 0 3729899.344 3572017.601 3574231.657 3526404.794 4972240.556 4912129.04 Glutamine 2439662199 2325947211 2523638966 1989539941 1781883594 2074997428 705943959.3 677569882.8 664500341.1 602428380.2 563530151.5 593587152.1 Glutathione 240993787.8 139258644.1 150312698.3 480155459.2 470162915.5 321372341.3 2299542541 2319523096 2457807091 3587594221 3523566181 4227884691 Glycine 6053328.518 5439590.746 5539312.801 5426157.019 4609978.894 4822841.149 628028.4596 1693328.384 882466.987 2582622.611 2521630.04 3192633.151 Guanidoacetic acid 10584084.51 10576858.9 9868599.934 27389727.82 23894254.69 28461279.27 296175.8876 261000.3009 138630.5378 296870.5062 156145.3982 322230.3928 Guanine 1928768.366 2459327.087 1914437.024 4621399.256 3426011.713 4876742.439 2076678.14 2583311.948 1766460.835 622335980.2 595904062 671534204.3 Homoserine 118839326.6 107109622.8 118358792.1 121933161 97907241.83 123114052.1 5092354.45 4541967.409 4371774.066 4588672.499 4814116.141 8012494.909 Hypotaurine 10104892.93 9835467.527 11607847.15 66801423.94 55087282.52 67921058.55 3284722.257 3310104.188 3732971.141 4715000.297 4263231.202 4252904.28 Indole-3-methyl acetate 0 0 0 0 0 0 722860.9751 753391.4741 772916.121 959133.2854 903900.1243 945942.5271 Isoleucine 79073066.23 72464763.81 86284831.76 94430550.39 94228979.79 99844776.95 686291707 639225377.1 724138167.6 985947049.8 963649339.3 968094639.2 Leucine 92091324.24 84817231.7 98397768.93 147238807.8 132990312.1 153582160.4 29046639.21 27884649.18 35372272.54 46223752.47 38789623.63 32867692.07 Lysine 22283991.36 22864479.22 22210165.1 34203743.03 30551850.78 35025267.63 123245333.9 113729959.7 104013034 223563038.4 217049818.9 283822225.2 Methionine 41539870.7 39730382.44 43634500.18 48496356.62 44018223.6 51933904.27 1021670.475 834102.3284 850205.8613 690139.7764 772838.1995 1759229.386 N-6-Trimethyllysine 6133139.537 6140503.908 6755262.231 20157269.34 20233901.8 24006349.47 5092354.45 4541967.409 4371774.066 4588672.499 4814116.141 8012494.909 N-Acetylasparagine 0 0 0 0 0 0 4904758.45 4852399.592 5278524.184 11204841.99 10801228.95 11075876.73 N-Acetyl-beta-glucosaminylamine 0 0 0 302905.3943 73735.12054 176325.3087 673997361.5 657245548.9 666541864.1 2217808067 2195269258 2218328567 N-Acetylneuraminic acid 3129146.164 3797952.205 4234668.14 4871595.379 4061029.602 4838150.423 8917582.698 10006228.34 9550298.621 46485515.24 42229906.33 40107025.14 NAD+ 48233950.88 52781196.59 54299845.39 72549367.84 70416691.71 81647013.48 88660873.59 88077072.25 89742141.55 165711068.1 165037507.9 167302401.3 NADP+ 218907.1134 931114.3768 956030.6382 1603159.515 2137924.767 1497735.68 1785173.409 1762233.212 1451098.083 5465299.228 5178638.943 7258512.59 NADPH 207326.592 0 88438.23049 798323.1742 0 825504.9055 1367682.983 2003155.537 1220970.399 4440859.351 3680626.469 1768577.619 Niacinamide 35460484.38 26133541.08 33782467.25 28644868.84 28218689.42 33242212.98 3599343.602 4219755.505 4154210.833 9912435.093 8605128.852 8363951.458 Norleucine 170255239.3 151869422.7 178214115.4 235195625 214118281.4 246192819.5 1628523.653 1027962.265 1530629.211 2380525.693 1583399.417 1455486.024 Normetanephrine 5483649.228 3453660.285 3858973.864 1626397.744 1729238.813 1857265.277 215044560.2 187343630 192716989.2 385336542.6 361925775.4 474745697.2 Ornithine 1358469.745 837343.5629 701497.7307 795823.6108 896817.4727 1193301.678 88660873.59 88077072.25 89742141.55 165711068.1 165037507.9 167302401.3 Oxidized glutathione 14270546.08 11551711.97 12754596.74 23152879.22 22626543.89 35311077.28 266306.4042 200031.6848 251111.6919 863252.9869 924475.3269 1147255.399 Pantothenic acid 950561128.5 994024851.1 998405161.7 1274446209 1161055453 1310176010 29046639.21 27884649.18 35372272.54 46223752.47 38789623.63 32867692.07 Phenylalanine 114468508.8 104527079 112759394.5 199348174.1 169984595.5 206095594.9 718223.8473 698273.5791 756229.3652 1413868.285 1104754.032 1325480.314 Phosphoethanolamine 101212417.7 117937356.1 113760248.3 98380988.09 87331817.21 94787128.16 11685466.07 13143161.34 12924055.71 18923248.25 14552550.68 12974752.55 Proline 1788819110 1731847262 1921347902 2703076120 2343416663 2714363540 142799994.3 141041316.8 149827987.2 256332977.8 246796657.9 242706770.7 Pyridoxine 264469119.5 255765455.6 282334098.9 379043781.7 334015483.3 376384784.6 29548082.21 27036866.75 25837464.26 17953222.86 17912063.75 19437946.78 S-Adenosylhomocysteine 1244802.902 1561294.936 1445052.97 4370727.662 3728234.83 3931691.207 180383.2709 110211.6857 226176.4857 760181.0073 653220.7624 931609.7876 S-Adenosylmethionine 10218884.27 12011931.2 10370731.98 3997324.235 8480252.175 5209063.346 7505599.614 7671486.976 8184824.643 16766058.9 15475565.89 14894829.6 Sarcosine 66689902.26 64674477.13 71323023.82 105629053.9 129097930.9 103100442.4 1131552.208 939321.495 887072.4096 4217421.771 4170254.469 3661969.07 S-Carboxymethyl-cysteine 2567306.95 3938269.368 3293973.739 11893009.43 9350660.462 6275554.827 8793546.563 10100682.73 10868022.38 14637203.69 9324544.597 9384267.823 Serine 22408551.08 21305177.41 23163656.96 12598315.68 9713815.037 10493673.21 56735877.86 49913301.7 57488044.64 265089624.4 247303709 264680656.4 Taurine 3613979.13 3333974.996 3592205.404 1917108.222 2291251.975 2439451.16 29046639.21 27884649.18 35372272.54 46223752.47 38789623.63 32867692.07 Thiamine 5959526.194 4896593.15 5458619.32 6285710.141 12048662.8 14064059.06 24210802 20949238.72 24623618.77 3982124.892 2673812.617 19182081.93 Threonine 118839326.6 107109622.8 118358792.1 121933161 97907241.83 123114052.1 7693529.04 8148746.658 7487496.569 17854214.18 14935509.28 26200226.49 trans-4-Hydroxyproline 2368590.004 2084361.143 2428863.847 3444431.947 3352715.494 3612440 129628604.9 125583217.6 129217991.1 231790719.6 221462285.6 273525879.3 Trigonelline 5574878.845 3790126.095 5008766.943 3518907.18 3317899.507 4251885.316 4770359.82 5531318.027 5071572.982 5480169.715 5779042.773 5733370.786 Tryptophan 8086050.866 7399861.809 8789017.894 9547089.139 9038114.005 9887481.712 29046639.21 27884649.18 35372272.54 46223752.47 38789623.63 32867692.07 Tyrosine 44290059.02 40847988.66 48651992.54 68301741.62 58583998.16 68901071.76 3983600.529 3484187.147 4320464.687 6590924.349 7462630.778 5990521.037 UDP-N-acetylgalactosamine 14091219.45 15110737.68 15539950.13 21737465.94 19289508.84 22903367.48 186762667.4 186519492.3 191215576.9 305906869.9 306237930.9 307686477.3 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention Index Quantified m/z PubChem ID KEGG ID 1-Aminocyclopropanecarboxylic acid 7.6 102.05496 535 C01234 1-Methyl nicotinamide 12.5 138.07876 457 C02918 2,6-Diaminopimelic acid 11.8 191.10263 99290 C00666 2-Amino-2-deoxy-D-mannose 7.81 180.08665 440049 C03570 2-Hydroxypyridine 3.4 96.04439 8871 C02502 3-Aminoisobutanoic acid 8.5 104.07061 64956 C05145 3-Dehydroxycarnitine 7.16 146.11756 134 C01181 3-Methylhistidine 6.6 170.0924 64969 C01152 4a-Carbinolamine tetrahydrobiopterin 6.5 240.10912 119055 C02953 4-Guanidinobutanoic acid 8.1 146.0924 500 C01035 5-Amino-levulinic acid 7.66 132.06552 137 C00430 5-Methylcytosine 4.66 126.06619 65040 C02376 5'-Methylthioadenosine 3.3 298.09684 439176 C00170 Acetylcholine 7 147.12538 187 C01996 Acetyl-CoA 8.1 810.13305 444493 C00024 Alanine 7.9 90.05496 5950 C00041 Allothreonine 7.5 120.06552 99289 C05519 alpha-Aminoadipic acid 8.7 162.07608 469 C00956 Arginine 12.3 175.11895 6322 C00062 Argininosuccinic acid 10.22 291.12991 16950 C03406 Asparagine 8.26 133.06077 6267 C00152 beta-Alanine 7.8 90.05496 239 C00099 Betaine 5.6 118.08626 247 C00719 Biotin 4.5 245.09544 171548 C00120 CAR 2:0 5.5 204.12303 7045767 C02571 CAR DC5:0 7.17 276.14416 71317118 Carnitine 7 162.11247 10917 C00318 CDP-choline 8.8 490.12243 13804 C00307 Choline 9.75 105.11482 305 C00114 Choline phosphate 8.5 184.07332 1014 C00588 cis-4-Hydroxy-D-proline 7.6 132.06552 440014 C03440 Citrulline 8.6 176.10297 9750 C00327 Coenzyme A 7.75 768.12248 87642 C00010 Creatine 8 132.07675 586 C00300 Creatinine 4.7 114.06619 588 C00791 Cys-Gly 9.15 179.04849 439498 C01419 Cystathionine 9.5 223.0747 439258 C02291 Cystine 9 241.03112 67678 C00491 Cytidine 6.13 244.0928 6253 C00475 D-Alanine 7.9 90.05496 71080 C00133 Dethiobiotin 4.6 215.13902 445027 C01909 Diethanolamine 7.5 106.08626 8113 C06772 Dihydrouracil 7.8 115.0502 649 C00429 Dimethylarginine 10.1 203.15025 123831 C03626 D-Ornithine 11 133.09715 71082 C00515 Ethyl 3-indoleacetate 2.23 204.10191 13067 FAD 6.3 786.16441 643975 C00016 Galactosamine 8.21 180.08665 3034366 Glucosamine 7.88 180.08665 439213 C00329 Glucosamine 6-sulfate 10.12 260.04346 72361 C04132 Glutamine 8.1 147.07642 5961 C00064 Glutathione 8.5 308.09108 124886 C00051 Glycine 8.5 76.0393 750 C00037 Guanidoacetic acid 8.5 118.0611 763 C00581 Guanine 6.5 152.05669 135398634 C00242 Homoserine 7.7 120.06552 12647 C00263 Hypotaurine 8.15 110.02703 107812 C00519 Indole-3-methyl acetate 2.4 190.08626 74706 Isoleucine 5.5 132.10191 6306 C00407 Leucine 5.3 132.10191 6106 C00123 Lysine 11.9 147.1128 5962 C00047 Methionine 5.7 150.05833 6137 C00073 N-6-Trimethyllysine 10.8 189.15975 440120 C03793 N-Acetylasparagine 6.2 175.07133 99715 N-Acetyl-beta-glucosaminylamine 8.01 221.1132 439454 C01239 N-Acetylneuraminic acid 7.5 310.11326 3568 C00270 NAD+ 8 664.1164 5893 C00003 NADP+ 10 744.08273 5886 C00006 NADPH 10 746.09838 5884 C00005 Niacinamide 3.33 123.05529 936 C00153 Norleucine 5.25 132.10191 21236 C01933 Normetanephrine 7.1 184.09682 688100 C05589 Ornithine 11 133.09715 6262 C00077 Oxidized glutathione 10.5 613.15924 65359 C00127 Pantothenic acid 4.5 220.11795 6613 C00864 Phenylalanine 4.87 166.08626 6140 C00079 Phosphoethanolamine 9.3 142.02637 1015 C00346 Proline 6.76 116.07061 145742 C00148 Pyridoxine 4.3 170.08117 1054 C00314 S-Adenosylhomocysteine 7 385.12886 439155 C00021 S-Adenosylmethionine 8.4 400.15234 34756 C00019 Sarcosine 7.97 90.05496 1088 C00213 S-Carboxymethyl-cysteine 8.89 180.03251 1080 C03727 Serine 8.5 106.04987 5951 C00716 Taurine 8.1 126.02194 1123 C00245 Thiamine 10 266.11958 1130 C00378 Threonine 7.8 120.06552 6288 C00188 trans-4-Hydroxyproline 7.6 132.06552 5810 C01157 Trigonelline 5.94 138.05496 5570 C01004 Tryptophan 5.9 205.09715 6305 C00078 Tyrosine 6.65 182.08117 6057 C00082 UDP-N-acetylgalactosamine 8.6 608.08885 1167 C00203 METABOLITES_END #END