#METABOLOMICS WORKBENCH spinelli_lab_20251113_072833 DATATRACK_ID:6682 STUDY_ID:ST004399 ANALYSIS_ID:AN007354 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 NEGATIVE MS:MS_COMMENTS The mass spectrometer had the spray voltage set to 4.0 kV, heated capillary to MS:MS_COMMENTS 350°C, and the HESI probe at 30 °C. The sheath gas flow was set at 10 units, MS:MS_COMMENTS auxiliary gas at 1 units, and sweep gas flow at 1 unit. An additional scan MS:MS_COMMENTS between 220-700 m/z was used to enhance nucleotide detection in the negative MS:MS_COMMENTS mode as well with the maximum injection time set to 80 msec. Data acquired by MS:MS_COMMENTS Thermo Fisher's Xcalibur software and analyzed by their Tracefinder software. MS:MS_COMMENTS The raw files provided 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 10-Hydroxydecanoic acid 210549.3175 207816.2867 277239.8583 128934.1105 109570.6111 102261.2708 207457.6382 156629.1662 109047.6709 193950.7465 130122.9792 191917.1404 2',3' cyclic AMP 292635.6117 203709.4319 313178.3231 356688.7933 4770.326345 369501.0128 413803.5349 364230.0448 436849.0027 641486.5343 513967.9589 407314.2965 2-Hydroxybutyric acid 739249.5136 708151.2966 844501.2413 1651914.544 1297007.584 1614168.94 616122.8183 1126218.027 783154.5374 1351122.717 1564716.204 963761.9283 2-Methylcitric acid 992176.7896 879991.6122 1241988.944 724614.6721 716113.8241 718143.1941 1368179.78 1167109.633 1122418.535 1295064.121 1247719.207 1566432.05 2-Oxoglutaric acid 97974408.15 108277518.9 109677012 84965323 82261924.58 89410404.95 102704652.8 112226140 106811422.6 117742128.8 112874694.2 115901462.3 2-Phosphoglyceric acid 14153042.95 18378502.04 22101068.5 33679961.13 29587507.7 33315132.3 42633008.52 46331210.41 44211466.55 39994047.62 34705993.91 34414917.25 3',5' cyclic AMP 292635.6117 203709.4319 313178.3231 356688.7933 4782.640641 369501.0128 413803.5349 364230.0448 436849.0027 641486.5343 513967.9589 407314.2965 3E-Methylglutaconic acid 6020066.194 4081767.374 4135535.87 4162929.138 2591366.97 2862418.66 3454576.652 4223124.098 5886517.71 4667092.802 6076569.368 8311071.732 3-Hydroxybenzaldehyde 145956913.6 4172101.069 14285456.39 21059674.75 2642297.994 12769175.45 2025596.244 1790895.826 1778512.171 2950932.97 1921215.708 2228819.673 3-Hydroxymethylglutaric acid 106305311.1 76695282.86 82325924.07 104180040.1 96736733.13 112598084.2 89228710.24 101504007.8 121430044.8 141417452.5 155134349.9 134305801.7 3-Methyl-2-oxovaleric acid 7125052.041 5398305.334 5825373.729 9383000.923 8062917.73 9520839.084 9341055.185 7598406.352 7483460.542 19467093.57 17254704.86 27444257.57 3-Phosphoglyceric acid 10716618.26 12491189.27 16234729.17 24859993.63 21443798.56 24628434.17 37808925.65 40327881.95 39092480.31 34208160.46 29962714.38 28909079.79 3-Sulfino-alanine 3512713.125 3240850.13 4176034.695 7625165.424 7786869.81 9590905.789 7695025.259 8205591.712 6951268.574 9045916.535 8994257.771 10119969.87 4,5-Dihydroorotic acid 1316810.358 1371669.665 1506203.038 1845758.782 1373607.19 1334325.668 1509299.331 1243612.828 1430538.39 4404017.816 3285205.756 3440877.469 4-Hydroxybenzaldehyde 8630283.745 9988589.709 10854928.83 4951125.788 4573828.991 6010172.457 12483639.7 10740851.94 11465983.32 18395365.48 15438909.07 16109227.46 5-Methylcytidine 446409.321 437185.3269 362092.7236 268214.4375 275219.0462 293089.6389 298887.3687 315036.9385 362195.4319 470229.2093 515037.2966 587417.097 6-Phosphogluconic acid 579462.9485 767193.879 1021673.511 1833695.199 1000732.983 1272873.528 1311375.737 280685.5723 333556.7986 305894.6144 4076235.17 354484.1794 ADP 5680829.405 8830661.26 8362166.34 17886969.59 9149276.075 16171353.29 1456224.655 1203362.277 727663.9529 3675353.717 4089284.263 3576325.006 ADP-glucose 1062950.222 1139283.934 1345372.545 3063907.431 2781408.189 3058258.66 11670267.61 10563910.2 11517798.12 43721221.45 41806197.93 41661008.88 ADP-ribose 155976.9763 111474.1164 152281.2639 89052.70147 46231.20597 147851.5833 1651843.721 1590787.995 1715374.571 2693892.914 2787957.518 2597204.133 AICAR-P 631871.8717 586714.6314 517512.6126 0 0 0 95540.19078 101855.0414 79109.01031 199012.542 162989.0002 211992.2535 Allantoin 0 0 0 0 0 0 52923092.33 49913301.7 57488044.64 256921150.4 240280148.8 256639369.8 AMP 2648907.961 2023731.53 2625065.291 2965593.311 1837855.052 5629655.812 3724870.475 2550258.61 3137944.538 4990417.992 4637102.495 4603271.049 Arabitol 1557456.372 1694195.379 1496216.47 2508982.17 2475169.475 2651413.05 5114559.79 4781150.289 5211692.905 29070073.84 25612522.44 26809791.41 Aspartic acid 297018185.1 307282457 327419486.1 126637836.3 123871052.1 129567368.5 3611103.226 3691272.27 4164820.011 19539259.99 17738989.3 18134805.94 ATP 33394764.99 41015715.09 57350744.99 147651891.2 100414942.1 97747883.77 29877066.39 27878288.4 31433920.32 45114108.91 41568899.81 50767591.61 Butyric acid 1065016.067 1073117.962 779092.2778 879285.1397 918909.276 1180149.58 125983342.1 92820040.83 92842206.37 346922484.8 291523893.1 311039627.6 CDP 195879.0379 562036.2343 547017.4062 917723.8012 1033840.498 804836.6488 192568.1381 118986.2419 232856.3947 262887.3247 99650.60348 156685.5138 CDP-Ethanolamine 9428337.973 9948782.175 10339461.55 11756055.27 10818268.75 11793672.1 646997.6262 629118.6472 757903.7112 2908443.905 3226233.875 2698957.589 Cellobiose 41619511.97 40545293.93 40424054.85 12736437.19 14714797.9 16778934.23 6372812.526 6384869.482 6679208.629 18773481.32 19454331.56 19560172 Citraconic acid 7893909.345 9172355.195 9873662.046 19211369.3 18059033.08 20639318.77 6400475983 6392877885 6836726252 15801879216 14799987902 15788180098 Citramalic acid 72208362.7 71243991.03 75706835.44 39135897.92 31360798.97 38073230.05 5742588.178 6159431.249 5782874.216 5688352.058 5957457.206 6296916.454 Citric acid 218739157.6 311612425.9 383717339.3 426807310.9 505926228.4 481139186.4 16487331.5 15592617.62 16389720.62 22657786.02 20710799.87 21224434.06 CMP 325091.421 435013.6359 485514.6199 556617.753 535158.008 609125.5321 639705122.9 611904896.9 679767974.4 905937084.2 914385687.6 928206305.7 CTP 1635332.889 2007892.851 2977151.912 7427710.46 5874999.516 6019684.939 464652803.4 424657709.5 586801528.3 8339064066 8207720476 8353386220 Cysteine 0 0 0 0 0 0 12651798.63 12879828.58 17932365.53 40987724.92 39132059.79 39731863.67 dATP 128221.9243 198048.6552 268186.3678 920818.9701 642558.6264 783710.2185 1563777.677 1237761.269 1238684.051 5228865.639 5397434.587 5872872.462 dCDP 1467057.977 1348891.215 1473993.717 359412.1295 328574.9403 279936.5595 56735877.86 49913301.7 57488044.64 265089624.4 247303709 264680656.4 dCMP 22659.17253 75472.32347 90408.92204 203448.733 40793.69364 264988.3146 1426048.048 1462260.049 1566950.539 1906267.897 1756853.614 1502980.473 Deoxycytidine 480553.1626 236651.261 364127.3935 1879835.247 1727324.418 2137304.81 444624.4118 405223.6466 467162.8577 812849.1672 754841.0619 583987.6354 Deoxyguanosine 174980.0303 106080.2487 453336.2559 1862232.463 1639987.302 2057697.302 53291.9178 80331.54818 22856.89149 580563.8771 357241.993 430745.961 Diacetyl 3484253.212 4252968.498 4493442.23 9095981.413 9141058.534 8092402.128 450441.6313 1404365.868 1443834.987 2338801.222 3464745.263 2138655.258 Dihydroxyacetone phosphate 3342241.93 5580807.682 4742791.624 10654153.19 32087218.33 6780677.334 13431235.66 17994356.8 79261833.94 26374542.58 36261699.8 36299307.7 D-Tagatose 36894039.01 32784135.25 37693249.02 18901024.31 13309038.93 16757054.29 10317791.15 10356296.79 11496233.14 34478998.48 30787827.8 35334604.36 dTDP-glucose 142718.1424 194104.1035 175309.1599 332784.9005 276943.6461 356907.8133 1204872.612 2041504.162 1195910.369 9148247.635 8959164.706 10251337.84 dTMP 337994.7992 314229.3239 374431.0911 667381.6649 1256582.238 653261.8757 29548082.21 27036866.75 25837464.26 17953222.86 17912063.75 19437946.78 Ethylmalonic acid 16128084.76 11924637.41 11682318.2 8650225.345 5638935.744 6853232.518 286448.9869 349319.4053 301492.028 2406438.56 2454478.96 2228119.828 Folic acid 492741.2513 342389.0765 275828.5439 97906.46185 81379.04191 122909.7429 10438983.38 13724819.12 12721752.56 17440048.08 23514126.68 12044246.14 Fructose 1,6-bisphosphate 5161485.179 7264049.524 12392505.33 27138190.55 11030740.56 23052159.84 0 0 70929.25506 286052.1302 260014.8821 229543.4992 Fructose 6-phosphate 9509724.319 10177762.6 10246385.7 8536698.412 8094197.904 9573002.913 1802745.765 1590975.488 1447987.878 722690.9059 495731.9609 2105297.814 Fumaric acid 65210553.77 66472991.44 66005022.06 63603568.07 66753043.77 74477974.4 36304081 32334180 36591148.19 175672182.1 170926083 168961683.5 Galactaric acid 451910.783 534477.9712 820325.3311 964105.2313 844045.9116 1265289.032 5593189.748 5321499.625 6079799.754 20915417.99 19717252.07 18744167.98 Galactitol 38495707.14 42185661.28 46675177.47 30476737.1 35260111.08 38550136.59 54419563.51 56002718.37 55896582.81 94633324.66 92828705.55 95438886.31 Galactose 36894039.01 32784135.25 37693249.02 18901024.31 13309038.93 16757054.29 22592524.02 22398323.88 29643847.87 65624451.96 65686626.97 58997948.96 Galactose 1-phosphate 4397200.641 4334880.453 4617681.232 6015844.743 4550707.489 5333654.343 3689690.051 4755122.871 5286956.248 7385372.972 9539991.287 8552804.808 Galacturonic acid 1270402.513 1036429.768 873808.0119 701949.8418 808614.0155 728201.905 29548082.21 27036866.75 25837464.26 17953222.86 17912063.75 19437946.78 gamma-Aminobutyric acid 62557381.87 64238999.62 69109958.28 52707318.27 49514100.63 56201717.85 4983760.031 4651156.888 5224334.567 13540791.45 12015663.12 12991693.96 GDP 183403.84 348592.1511 400878.6369 1107507.425 534303.6871 916976.8133 462263.5056 686104.2407 628821.8178 1117194.54 1285645.706 1093325.503 GDP-mannose 1216933.223 1366825.34 1532204.469 2038446.138 1811796.499 2082675.063 81127099.56 79194457.33 78571526.11 70195635.96 65573572.42 68619711.66 Gluconic acid 25382786.01 31228901.18 34658405.97 57314624.96 55999756.17 64796436.62 915438.9614 653327.3171 887627.9726 3027704.772 2983162.283 2911656.67 Glucosamine 6-phosphate 1200814.281 1374804.589 1595743.421 2199329.71 1574032.735 2120439.971 23616914.83 23905968.15 29552619.56 127159003.1 142003240.3 142318739.1 Glucose 36894039.01 32784135.25 37693249.02 18901024.31 13309038.93 16757054.29 1479708.979 1526514.493 1453595.014 2554318.087 2472004.812 2458912.047 Glucuronic acid 1270402.513 1036429.768 873808.0119 701949.8418 808614.0155 728201.905 0 0 0 0 0 0 Glutamic acid 523475416 558582079.6 601801138.7 456303766.6 424258494 481420414.5 29548082.21 27036866.75 25837464.26 17953222.86 17912063.75 19437946.78 Glyceric acid 940464.503 1125059.287 1146958.613 787442.6814 776612.2529 902322.3612 475528693.4 490858684.1 669122171.4 1502305912 1470872927 1514307316 Glyoxylic acid 1705531.63 2071000.102 1870760.724 1276961.296 1168356.822 1702130.374 4511695.543 3616948.153 3610117.579 20555253.07 17759544.13 21543946.5 GMP 97940.20197 13742.3777 40647.54457 72974.54236 16575.87187 56445.28948 794572.4476 790471.2947 1164782.379 2194769.773 1323235.174 1791743.373 Guanosine 113212.0879 67508.01853 102754.3708 2871595.363 2625172.225 2979272.526 3475856.497 1148333.83 1556802.779 5921255.664 6331707.418 6654901.469 Gulose 5389673.047 5074445.418 5072012.777 4347205.992 4249164.712 4601012.702 360555.3171 298976.6094 315326.4008 2242716.879 2190152.323 2366583.258 Homovanillic acid 1816894.168 2142770.088 2202333.375 3089965.194 2893808.1 3219788.887 129628604.9 125583217.6 129217991.1 231790719.6 221462285.6 273525879.3 Hydroxyphenyllactic acid 1816894.168 2142770.088 2202333.375 3089965.194 2893808.1 3219788.887 3284722.257 3310104.188 3732971.141 4715000.297 4263231.202 4252904.28 IMP 420993.9441 517768.2539 574749.5558 607815.4438 514832.0022 741694.7176 28473951.93 29643120.04 30878877.38 59813198.04 59654443.69 66458448.98 Isocitric acid 302826085 341685739.7 381482749.3 469890500.2 569530411.5 676037976.2 0 0 0 0 0 0 Itaconic acid 35174992.28 34012104.59 37528238.4 16749980.78 13543746.85 18325280.8 95229137.11 78841111.26 93311531.5 176433376.8 155260893.9 207434983.3 Lactic acid 131324287.5 120742395.1 132100566.5 591788553.5 501488304.7 590323223.3 17196175.7 16235105.15 18106905.71 62015700.41 63742832.01 63779075.11 Lactose 46335445.89 46927339.73 48105413.17 15314318.18 17080927.94 19510589.17 231775309.4 220910393.3 239858217.3 788216239.7 736968174.2 915490677.3 Maleic acid 14054636.41 15370474.22 16221929.38 9997153.59 10751998.37 11058513.76 37892508.8 33012284.99 35492341.98 103710320.8 97862071.71 140133105.4 Malic acid 529176314.6 539550959.2 520118442.7 488304551.5 513675689.1 577017628 10727386.64 12003466.69 12422490.05 15126405.25 15980605.41 15710672.39 Malonic acid 2990625.048 2200054.75 2590208.75 1161895.706 1128565.294 1383772.66 430938915.2 433395850.2 433722872.8 736699578 719283319.6 734254361.1 Maltose 46335445.89 46927339.73 48105413.17 15314318.18 17080927.94 19510589.17 1414863.583 1208579.854 1313217.187 2038868.193 1672183.739 2002831.762 Mannitol 38495707.14 42185661.28 46675177.47 30476737.1 35260111.08 38550136.59 29046639.21 27884649.18 35372272.54 46223752.47 38789623.63 32867692.07 Mannose 5465270.894 5274198.578 5072012.777 4268656.312 4351949.732 4601012.702 22592524.02 22398323.88 29643847.87 65624451.96 65686626.97 58997948.96 Mannose 6-phosphate 5488919.661 5724701.037 5612336.042 7003942.602 5885915.628 6605002.919 5092354.45 4541967.409 4371774.066 4588672.499 4814116.141 8012494.909 Melibiose 46335445.89 46927339.73 48105413.17 15314318.18 17080927.94 19510589.17 7174632.483 6973644.895 7678184.517 15516316.4 13962083.35 15350951.82 Meso-tartaric acid 6994001.313 3284657.875 28331785.13 6083139.34 11357971.16 15766057.2 29046639.21 27884649.18 35372272.54 46223752.47 38789623.63 32867692.07 Mesoxalic acid 937236.9847 753481.8907 1142703.358 620240.3629 481930.2163 872078.9522 24210802 20949238.72 24623618.77 3982124.892 2673812.617 19182081.93 Methylacetoacetic acid 1044325.518 1263370.096 959801.0467 1800632.031 1647076.778 1810475.895 52519693.81 51540627.7 52233472.71 81812367.82 76237871.11 94377821.43 Methylmalonic acid 11632720.74 7828334.521 9503686.318 10279108.76 8401988.828 10863436.21 780841.2508 683511.9981 837422.6334 3549804.324 3279600.136 3744125.778 Myo-inositol 5349855.263 5454902.438 5072012.777 4132388.51 4207981.788 4601012.702 6109487.469 6921406.892 5728160.607 12973737.86 11627623.89 12185718.84 N-Acetylalanine 3710586.496 3790209.566 4545882.693 7774616.87 7451820.731 7870280.305 15268617.96 14344421.04 16204678.57 95571687.02 91611582.42 95995426.49 N-Acetylaspartic acid 1277749923 1320242307 1372642707 898741978.7 861423858.2 920715234.9 0 0 0 0 0 0 N-Acetylcysteine 999017.3146 947454.3388 1004921.72 5079795.785 5974342.712 4501624.73 124097.0334 86452.48848 146827.9782 79247.19727 0 191190.167 N-Acetylglutamic acid 41844515.17 43706427.71 46977558.61 39595426.65 39655861.52 40889365.94 1448842.341 1379289.963 2480183.389 18091345.78 16918140.16 17687448.88 N-Acetylmethionine 6981484.891 7790734.516 8359598.402 18178883.19 17337520.62 19185200.62 33257963.46 33706781.31 35953818.85 106270320.1 108382574.7 114394411.4 N-Acetylserine 66993339.84 67149469.79 72271497.74 101591958.8 96688773.93 103745465.4 3013960.564 5834454.089 3527397.408 5099675.588 10287191.49 4097370.809 NADH 468114.962 1094150.85 1119305.835 2806383.481 1774542.22 3353255.997 64047621.36 63284549.14 62160440.64 118370477.4 111640694.6 113204814 N-Formylmethionine 1702466.859 1959008.511 1999191.656 3171333.329 3034713.842 3930300.03 737724.7251 56524.42374 983689.1611 397997.4825 722383.7924 2212068.817 N-Methyl-D-aspartic acid 523475416 558582079.6 601801138.7 456303766.6 424258494 481420414.5 57625332.06 41712616.85 43960684.18 90734867.7 78665179.26 146979092.2 N-Methyl-glutamic acid 996946.5106 800781.3394 1147634.173 449388.1861 417737.7721 675948.6083 705943959.3 677569882.8 664500341.1 602428380.2 563530151.5 593587152.1 O-Acetylserine 66993339.84 67149469.79 72271497.74 101591958.8 96688773.93 103745465.4 3353795.005 2819267.468 3926469.008 4534996.118 4198652.739 4302428.553 Orotic acid 533049.7895 275495.5031 411727.4425 102744.9013 217689.1698 26103.22398 1206939.43 1407755.07 1195910.369 7671330.396 7924834.599 10220748.66 Oxalic acid 13714509.85 10859888.46 19701699.72 4408191.501 5623035.341 7865220.421 402720.3306 392129.858 441495.0364 1008707.238 585478.0756 534771.831 Oxaloacetic acid 548917.304 475559.6417 766206.8313 247985.5555 227822.7532 409239.1096 10595312.84 11219232.3 10080874.12 8093858.19 7371900.755 14849548.7 Palatinose 46335445.89 46927339.73 48105413.17 15314318.18 17080927.94 19510589.17 16201621.88 19027274.64 17116385.84 36564762.6 30794864.64 41394994.64 Phenylacetaldehyde 647720.795 715053.6173 851424.9696 360508.6745 353419.816 321461.3685 1505617258 1503590417 1482934941 3338925184 3288479452 3258446374 Phosphocreatine 1986373.643 1876414.306 2196019.109 5233447.849 2792916.766 5677846.439 143110768.2 131622113.5 130566492.7 291709856.8 280875982.1 364074723.1 Phosphoenolpyruvic acid 7123806.254 10161963.9 10206935.49 13788868.56 16771285.36 12874505.74 956856.2329 995772.0619 980606.2118 6393843.938 6185771.636 7320394.658 Psicose 36894039.01 32784135.25 37693249.02 18901024.31 13309038.93 16757054.29 4051276150 3995339314 3982206428 3481631112 3261967207 3716236299 Pyroglutamic acid 127826993.5 128034788.8 134570813.3 112248812.7 101452529.4 113800986.3 349960239.6 330513812.2 318194924 544598457.1 538751790.7 694650683.3 Pyruvic acid 2113957.047 3271730.061 2571288.537 5941538.35 5385529.395 6205768.311 125851746.9 130898018.5 127005168.7 195535396.2 190742496.4 212958931.7 Raffinose 0 0 0 0 0 0 2979095.031 2637351.042 2506648.47 9431396.502 8638904.716 10720470.07 Ribose 5-phosphate 6114906.863 7025678.634 7663197.516 6565611.088 6915555.448 5226274.758 0 0 0 0 0 0 sn-Glycero-2-phosphate 270933.0518 355562.4541 339286.156 1199164.449 985862.7964 1440451.764 11055707.36 10383011.11 2508167.947 365043.1928 122311.2064 196049.4921 sn-Glycero-3-phosphate 1363785.112 1686266.577 1928384.353 3328727.119 2753977.717 2891568.846 24093805.88 21764184.68 24295077.41 51123987.25 44450812.05 53919839.67 Sorbitol 38495707.14 42185661.28 46675177.47 30476737.1 35260111.08 38550136.59 681801.1235 582404.9085 662543.8891 7401224.319 7078383.978 7140649.798 Sorbose 36894039.01 32784135.25 37693249.02 18901024.31 13309038.93 16757054.29 1154790.808 1179669.81 1269235.545 3661268.516 3151360.17 3353658.93 Stachyose 133504.765 67803.10786 24684.07457 9373.324588 16889.76289 0 22592524.02 22398323.88 29643847.87 65624451.96 65686626.97 58997948.96 Succinic acid 11632720.74 7828334.521 9503686.318 10279108.76 8401988.828 10863436.21 29548082.21 27036866.75 25837464.26 17953222.86 17912063.75 19437946.78 Sucrose 46335445.89 46927339.73 48105413.17 15314318.18 17080927.94 19510589.17 12009.29634 32017.18135 26826.89036 82658.15384 66593.31685 24229.62275 Tartaric acid 6994001.313 3284657.875 28331785.13 6083139.34 11357971.16 15766057.2 6109487.469 6921406.892 5728160.607 12973737.86 11627623.89 12185718.84 Thiamine diphosphate 43775.51402 37265.36128 69476.77462 68829.67473 39996.33977 165598.8564 4267946.07 2674287.884 2656399.501 4885247.552 10906891.35 4089911.436 Thymidine 578978.0818 922239.5509 600822.6862 2989254.917 1891877.627 3146383.703 116432.7 83397.86869 104124.789 607717.5618 494992.2387 615397.5718 Trehalose 46335445.89 46927339.73 48105413.17 15314318.18 17080927.94 19510589.17 762467.3055 639412.2982 836253.382 4283606.869 4326422.63 3931021.478 UDP 14625022.29 26339719.29 25036095.75 37822664.54 21733655.06 21561172.2 10292004.48 9114384.35 9366755.942 17267429.58 18152394.42 21281911.32 UDP-galactose 173474535.9 195307122.5 212889848.1 214439510.9 219099879.5 215233099.3 48211636.67 44673001.35 45063584.3 108428502.9 108031309.3 130597647 UDP-glucose 173474535.9 195307122.5 212889848.1 214439510.9 219099879.5 215233099.3 18937799.2 18919841.4 18569538.81 44615452.6 41595983.51 38055774.76 UDP-glucuronic acid 106089462.5 114261294.6 139670776.6 70384606.96 53187751.55 54390739.39 186762667.4 186519492.3 191215576.9 305906869.9 306237930.9 307686477.3 UDP-N-acetylglucosamine 68859711.57 81182810.45 95122417.65 203628165.9 151264666.4 207227344.8 18190389.6 15765974.89 16304525.99 43617041.68 43963686.11 42266862.77 UMP 1445410.762 1577555.461 1990896.937 2574383.658 1214497.548 3724774.036 19947352.17 19636616.82 21421239.4 34571410.51 33635674.65 34346498.15 Uracil 644751.4302 312991.5354 503970.6572 1266474.59 1805289.682 1218928.651 124521930.4 123530986.1 123507028.8 229213948.5 218737626.9 235765144.1 Ureidopropionic acid 17506828.08 18338829.24 19601954.58 10846490.52 9958915.13 11347341.36 1988739.251 1973495.194 2043511.25 5242117.833 4746083.511 5602812.511 Uric acid 436902.5531 404205.1811 495137.5942 152842.5103 158166.9662 153308.2361 1031744.549 2009618.023 1039539.839 2174177.919 2582940.668 2497406.968 Uridine 437623.7331 467630.5718 545076.1381 1759413.076 2218540.878 1870697.051 25448351.21 23511766.21 25048931.34 13786671.28 13121996.22 16645043.56 UTP 8644303.469 12136815.89 16957763.61 37372085.87 26457728.22 29741115.31 322072.5243 432208.6922 329114.6272 396812.297 383151.9347 340042.3681 Valeric acid 429462.5375 3551160.684 3508863.259 6768594.32 5918846.689 8750729.704 1101983.019 969043.053 941443.3145 2791743.921 3111967.319 3204732.038 Xanthosine 359579.7467 424051.6952 379876.2783 251623.3205 284888.0085 295649.4429 52048456.36 47282478.72 51104211.4 81135262.58 81531413.7 77600580.13 XMP 4308.546249 3519.153226 7195.909955 14919.95279 15660.99071 14697.41915 4946964.555 2869314.194 8249190.67 23694164.37 21087859.07 20110008.78 Xylitol 1557456.372 1694195.379 1496216.47 2508982.17 2475169.475 2651413.05 165071.5248 198058.6845 132238.1355 236441.3958 216813.899 215108.8743 Xylose 566126.9719 1611153.795 899187.7559 1114452.403 1176033.883 1344718.769 5032.109542 4630.857961 3302.555286 31675.18475 29626.40984 31037.43445 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention Index Quantified m/z PubChem ID KEGG ID Polarity 10-Hydroxydecanoic acid 2.2 187.13397 74300 C02774 Negative 2',3' cyclic AMP 5 328.04524 101812 C02353   Negative 2-Hydroxybutyric acid 5.2 103.04007 11266 C05984 Negative 2-Methylcitric acid 10.48 515 C02225 Negative 2-Oxoglutaric acid 9.3 145.01425 51 C00026 Negative 2-Phosphoglyceric acid 10.9 184.98566 59 C00631 Negative 3',5' cyclic AMP 5 328.04524 6076 C00575 Negative 3E-Methylglutaconic acid 8 143.03498 1551553 Negative 3-Hydroxybenzaldehyde 121.0295 5967 C03067 Negative 3-Hydroxymethylglutaric acid 8.3 161.04555 1662 C03761 Negative 3-Methyl-2-oxovaleric acid 2.5 129.05572 47 C00671 Negative 3-Phosphoglyceric acid 10 184.98566 724 C00597 Negative 3-Sulfino-alanine 8.3 152.0023 1549098 C00606 Negative 4,5-Dihydroorotic acid 6.2 157.02548 648 C00337 Negative 4-Hydroxybenzaldehyde 3.4 121.0295 126 C00633 Negative 5-Methylcytidine 5.9 256.09389 92918 Negative 6-Phosphogluconic acid 11.45 275.01736 91493 C00345 Negative ADP 8.7 426.02214 6022 C00008 Negative ADP-glucose 10.3 588.07496 16500 C00498 Negative ADP-ribose 8.7 558.0644 33576 C00301 Negative AICAR-P 9.44 337.05547 65110 C04677 Negative Allantoin 7.5 157.03671 204 C01551 Negative AMP 8 346.05581 6083 C00020 Negative Arabitol 6.7 151.0612 94154 C01904 Negative Aspartic acid 8.6 132.03023 5960 C00049 Negative ATP 9.5 505.98847 5957 C00002 Negative Butyric acid 8.6 87.04515 264 C00246 Negative CDP 10.2 402.0109 6132 C00112 Negative CDP-Ethanolamine 9.5 445.0531 123727 C00570 Negative Cellobiose 8.3 341.10893 10712 C06422 Negative Citraconic acid 10.5 129.01933 643798 C02226 Negative Citramalic acid 8.7 147.0299 441696 C00815 Negative Citric acid 10.6 191.01973 311 C00158 Negative CMP 9.4 322.04457 6131 C00055 Negative CTP 10.75 481.97723 6176 C00063 Negative Cysteine 9 120.01247 5862 C00097 Negative dATP 9.3 489.99355 15993 C00131 Negative dCDP 10.24 386.01599 150855 C00705 Negative dCMP 8.8 306.04966 13945 C00239 Negative Deoxycytidine 5.1 226.08333 13711 C00881 Negative Deoxyguanosine 5.5 266.08948 187790 C00330 Negative Diacetyl 10.5 85.0295 650 C00741 Negative Dihydroxyacetone phosphate 9.5 168.99075 668 C00111 Negative D-Tagatose 9.4 179.05611 439312 C00795 Negative dTDP-glucose 8.86 563.06848 443210 C00842 Negative dTMP 7.5 321.04933 9700 C00364 Negative Ethylmalonic acid 8.39 131.03498 11756 Negative Folic acid 10.97 440.1324 135398658 C00504 Negative Fructose 1,6-bisphosphate 11 338.98877 172313 C00354 Negative Fructose 6-phosphate 9.5 259.02244 69507 C00085 Negative Fumaric acid 9.5 115.00368 444972 C00122 Negative Galactaric acid 10.2 209.03029 3037582 C00879 Negative Galactitol 7.5 181.07176 11850 C01697 Negative Galactose 9.69 179.05611 439357 C00984 Negative Galactose 1-phosphate 10.03 259.02244 123912 C00446 Negative Galacturonic acid 9.5 193.03538 84740 C08348 Negative gamma-Aminobutyric acid 8.5 102.05605 223130 C00334 Negative GDP 10.5 442.01705 135398619 C00035 Negative GDP-mannose 11 604.06988 135398627 C00096 Negative Gluconic acid 7.6 195.05103 10690 C00257 Negative Glucosamine 6-phosphate 9 258.03843 439217 C00352 Negative Glucose 9.5 179.05611 5793 C00267 Negative Glucuronic acid 9.5 193.03538 94715 C00191 Negative Glutamic acid 8.5 146.04588 33032 C00025 Negative Glyceric acid 6.7 105.01933 439194 C00258 Negative Glyoxylic acid 7.94 72.99312 760 C00048 Negative GMP 9.9 362.05072 135398631 C00144 Negative Guanosine 6.5 282.08439 135398635 C00387 Negative Gulose 7.97 179.05611 10130220 C15923 Negative Homovanillic acid 4.74 181.05063 1738 C05582 Negative Hydroxyphenyllactic acid 4.9 181.05063 9378 C03672 Negative IMP 9.5 347.03982 135398640 C00130 Negative Isocitric acid 10.8 191.01973 1198 C00311 Negative Itaconic acid 9.5 129.01933 811 C00490 Negative Lactic acid 5.36 89.02442 107689 C00186 Negative Lactose 8.3 341.10893 6134 C01970 Negative Maleic acid 8.67 115.00368 444266 C01384 Negative Malic acid 9.5 133.01425 222656 C00149 Negative Malonic acid 9.5 103.00368 867 C00383 Negative Maltose 8.4 341.10893 439341 C00897 Negative Mannitol 7.5 181.07176 6251 C00392 Negative Mannose 8.05 179.05611 18950 C00936 Negative Mannose 6-phosphate 10.17 259.02244 439198 C00275 Negative Melibiose 8.4 341.10893 440658 C05402 Negative Meso-tartaric acid 10.34 657.73469 447315 C00552 Negative Mesoxalic acid 12.27 116.98295 10132 C00830 Negative Methylacetoacetic acid 3 115.04007 7757 Negative Methylmalonic acid 8.8 117.01933 487 C02170 Negative Myo-inositol 7.65 179.05611 892 C00137 Negative N-Acetylalanine 4.85 130.05097 88064 Negative N-Acetylaspartic acid 8.5 174.0408 65065 C01042 Negative N-Acetylcysteine 4.2 162.02304 12035 C06809 Negative N-Acetylglutamic acid 8.2 188.05645 70914 C00624 Negative N-Acetylmethionine 3.2 190.05434 6180 C02712 Negative N-Acetylserine 6 146.04588 65249 Negative NADH 7.7 664.11749 439153 C00004  Negative N-Formylmethionine 3.55 176.03869 439750 C03145 Negative N-Methyl-D-aspartic acid 8.5 146.04588 22880 C12269 Negative N-Methyl-glutamic acid 8.5 160.06153 439377 C01046 Negative O-Acetylserine 5.94 146.04588 99478 C00979 Negative Orotic acid 5.8 155.00983 967 C00295 Negative Oxalic acid 10.4 88.98803 971 C00209 Negative Oxaloacetic acid 9 130.9986 970 C00036 Negative Palatinose 8.5 341.10893 439559 C017424 Negative Phenylacetaldehyde 2.17 119.05024 998 C00601 Negative Phosphocreatine 9 210.02853 587 C02305 Negative Phosphoenolpyruvic acid 10.2 166.9751 1005 C00074 Negative Psicose 9.6 179.05611 90008 C06468 Negative Pyroglutamic acid 5.6 128.03532 7405 C01879 Negative Pyruvic acid 4.5 87.00877 1060 C00022 Negative Raffinose 9.4 503.16176 439242 C00492 Negative Ribose 5-phosphate 9.89 229.01188 440101 C00117 Negative sn-Glycero-2-phosphate 8.65 171.0064 2526 C02979 Negative sn-Glycero-3-phosphate 8.7 171.0064 439162 C00093 Negative Sorbitol 7.5 181.07176 5780 C00794 Negative Sorbose 9.5 179.05611 6904 C01452 Negative Stachyose 9.85 665.21458 439531 C01613 Negative Succinic acid 8.8 117.01933 1110 C00042 Negative Sucrose 8.31 341.10893 5988 C00089 Negative Tartaric acid 10.1 149.00916 444305 C00898 Negative Thiamine diphosphate 8.5 423.02987 1132 C00068 Negative Thymidine 3.49 241.08299 5789 C00214 Negative Trehalose 8.3 341.10893 7427 C01083 Negative UDP 9.5 402.99492 6031 C00015 Negative UDP-galactose 9.9 565.04774 18068 C00052 Negative UDP-glucose 9.6 565.04774 8629 C00029 Negative UDP-glucuronic acid 11.5 579.02701 17473 C00167 Negative UDP-N-acetylglucosamine 9 606.07429 445675 C00043 Negative UMP 8.7 323.02859 6030 C00105 Negative Uracil 4.2 111.02 1174 C00106 Negative Ureidopropionic acid 8.1 131.04622 111 C02642 Negative Uric acid 7.1 167.02106 1175 C00366 Negative Uridine 4.8 243.06226 6029 C00299 Negative UTP 10.6 482.96125 6133 C00075 Negative Valeric acid 3.01 101.0608 7991 C00803 Negative Xanthosine 6.7 283.06841 64959 C01762 Negative XMP 11.63 363.03474 73323 C00655 Negative Xylitol 6.7 151.0612 6912 C00379 Negative Xylose 6.97 149.04555 135191 C00181 Negative METABOLITES_END #END