#METABOLOMICS WORKBENCH spinelli_lab_20251113_074100 DATATRACK_ID:6683 STUDY_ID:ST004400 ANALYSIS_ID:AN007355 PROJECT_ID:PR002783 VERSION 1 CREATED_ON November 20, 2025, 6:16 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 Extracellular polar metabolomics on media neural progenitor cells (NPCs) ST:STUDY_TITLE generated using dual SMAD inhibition method from FXS and CRISPR edited isogenic ST:STUDY_TITLE rescue induced pluripotent stem cells (iPSCs) ST:STUDY_SUMMARY Extract, measure, analyze polar metabolites from extracellular media 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_1 Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:TD RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_E3M1.raw SUBJECT_SAMPLE_FACTORS - iControl_2 Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:TD RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_E3M2.raw SUBJECT_SAMPLE_FACTORS - iControl_3 Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:TD RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_E3M3.raw SUBJECT_SAMPLE_FACTORS - C1-2_1 Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:FXS RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_FXSM1.raw SUBJECT_SAMPLE_FACTORS - C1-2_2 Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:FXS RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_FXSM2.raw SUBJECT_SAMPLE_FACTORS - C1-2_3 Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:FXS RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_FXSM3.raw SUBJECT_SAMPLE_FACTORS - FNPC_1 Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:TD RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_isoE3M1.raw SUBJECT_SAMPLE_FACTORS - FNPC_2 Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:TD RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_isoE3M2.raw SUBJECT_SAMPLE_FACTORS - FNPC_3 Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:TD RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_isoE3M3.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_isoFXSM1.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_isoFXSM2.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_isoFXSM3.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 Media #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 media, 10ul of sample was added to 90ul of 80% methanol and vortexed for SP:SAMPLEPREP_SUMMARY 10mins before spinning to collect the supernatant containing extracted SP:SAMPLEPREP_SUMMARY metabolites and vacuum dried. The extract was then resuspended in LC/MS grade SP:SAMPLEPREP_SUMMARY 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_1 iControl_2 iControl_3 C1-2_1 C1-2_2 C1-2_3 FNPC_1 FNPC_2 FNPC_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 97906404.32 96455415.88 101494025.7 92410754.92 117972611.3 85372631.79 71119761.86 80052636.46 89240135.4 84608312.33 86191626.27 83310331.55 1-Methyl nicotinamide 177845.26 269231.08 278532.01 605765.87 630729.53 553483.45 6433293.46 6029548.75 6563219.38 432082.96 356667 242309.5 2,6-Diaminopimelic acid 25776456.25 23783443.95 24900934.49 26838444.62 27963852.11 26044639.94 22529604.91 22670635.48 23855335.48 24680281.4 25933013.45 25523050.44 2-Amino-2-deoxy-D-mannose 11604444.15 14070810.48 14206013.57 18041953.78 14033304.84 15635298.69 10218716.34 12541147.33 11055347.95 15489051.81 15301114.51 20169868.71 2-Hydroxypyridine 2673351.11 1590048.48 1161313.92 2923553.06 1908409.14 2354364.24 1592739.81 1757097.29 1792843.87 7610466.38 2566905.7 4387516.11 3-Dehydroxycarnitine 35209659.29 33317050.2 33592224.42 53985046.77 54367924.5 47170910.65 35706961.69 33243003.17 32236413.71 63565475.57 24679715.64 19967149.99 3-Methylhistidine 2254038.64 1514220.58 2438836.92 2498082.27 2160041.26 2762484.6 7067936.86 6131415.73 6942882.85 3749762.62 4023433.56 2927129.94 4a-Carbinolamine tetrahydrobiopterin 3458016800 3472774153 3550654624 3444037087 3501209502 3493629388 3485747592 3592476116 3521186059 3686383131 3552319594 3658685272 4-Guanidinobutanoic acid 3596652.69 2283264.06 2880762.63 5072320.59 3884284.03 3711307.82 3483038.38 3380317.41 3659356.42 6564772.59 3786533.46 4153119.04 5-Amino-levulinic acid 3822617.69 3782929.8 3662878.22 5935265.52 5665106.47 4677036.7 12606152.55 12245860.21 13023432.37 6090530.94 3659342.99 4007436.46 5-Methylcytosine 1330361.02 1228407.22 1504426.9 1870089.05 2388193.23 1725701.92 2352990.94 2566339.89 2324488.67 1395764.13 1354592.2 1292103.16 5'-Methylthioadenosine 493669.73 520036.49 561524.43 544062 225706.67 244178.69 451332.39 268781.32 320871.27 222421.28 227609.44 869334.29 Acetylcholine 2579363.18 1802430.65 2372372.05 3923592.17 3621618.89 3472158.6 2237873.04 2100704.99 2364140.9 4819899.34 1396867.78 1006199.37 Alanine 65668795.94 62211478.97 67061285.56 70600922.47 73987709.44 70046096.23 128297457.9 121040267.8 131779687.5 99118096.26 88421213.61 85665448.18 Allothreonine 420461072.8 413773699.5 444313707.5 390068578.1 379703989.5 372797322.4 300193927 344358038 384289960.8 372644545.8 367278013 346453590.6 Arginine 3302380195 3279294121 3145698478 3074531752 3120687715 3046708045 3021283900 3212471283 3251165650 2928854015 3075469283 3014032408 Asparagine 68532540.07 66194727.76 67899449.91 61390991.4 60475599.3 65719709.87 63915841.65 61292331.47 67860969.49 64883521.15 64330307.83 59228514.76 beta-Alanine 61019930.99 58669082.11 63203573.84 67150886.06 69160677.16 66671843.08 121650282.7 114705437.9 125020783.2 92589232.69 84202416.5 80757091.05 Biotin 14411187.47 14732408.42 15356524.29 10682205.84 12033013.98 10387399.9 15174739.37 14516116.4 16521951.41 15018667.44 12457385.49 10095565.49 CAR 2:0 7947818.05 5735545.55 5282954.04 9998748.2 11651805.77 8337114.32 20488681.15 22558787.76 24143027.79 19431445.9 11526007.29 13063173.15 CAR DC5:0 416704.64 226917.34 359750.12 440977.8 499567.52 266569.82 252858 431152.59 350895 804557.2 441764.18 416306.58 Carnitine 3357936613 3215983812 3324449267 2890951577 2952395184 3053140418 3322183494 3329642770 3551415564 3353387469 3069379600 2788330412 CDP-choline 0 0 0 0 0 27472.24 112881 125535.28 122189.42 50320.27 0 64861.52 Choline 259226780.2 276446375.1 273508546.9 309473414.1 307050194.9 283358235.9 152774167.3 157570265.8 151828907.2 240302847.2 269917792.8 234031664.7 Choline phosphate 18936929.78 12242704.36 14440441.14 11752457.74 14718110.94 13880069.93 26903813.35 34962097.46 41868742.24 9893171.53 12044959 10116084.65 cis-4-Hydroxy-D-proline 2699570.96 2915721.48 2225797.8 6916859.75 7014500.93 4568537.79 10553876.51 10772033.18 10123960.34 6281982.45 3789484.67 5237206.24 Citrulline 1962223.94 1770142.01 1949181.51 1731481.04 1579116.35 1520987.66 1292067.95 1600411.24 1586722.41 2281804.54 1544630.89 1846750.18 Creatine 211335138.3 133727728.5 130723544.3 282297226.2 267888261.1 177039868.4 225699876.2 181499782.4 176818670.6 525967523.2 267881421 238546800.1 Creatinine 16072465.75 16168550.07 9309143.02 86450414.7 81957162.93 56543864.18 22019262.26 20351436.85 13507474.55 164297677.7 63019587.35 52607079.46 Cystathionine 237334.55 188842.28 324585.5 53694.68 54623.33 85933.32 500190.15 573401.92 740191.26 48605.05 249157.38 179848.61 Cystine 83272244.92 83188335.52 95614985.19 55307384.76 53701911.07 48503475.97 8193518.06 8813893.09 7921973.97 28186090.71 33924078.47 34276202.6 Cytidine 1477945.15 1518644.9 1809783.4 2003136.77 1969784.24 1800343.3 2485530.4 2472077.52 2722981.71 1725493.31 1673328.1 1324482.2 D-Alanine 65668795.94 62211478.97 67061285.56 70600922.47 73987709.44 70046096.23 128297457.9 121040267.8 131779687.5 99118096.26 88421213.61 85665448.18 Diethanolamine 70370007.08 44030061.49 49157686.07 63569589.71 33743705.02 38897463.95 60645203.03 77908972.13 92334618.53 58880323.33 60336425.54 39659313.54 Dimethylarginine 13609097.08 12699359.99 14348797.7 23004393.71 23541760.79 23141809.02 57256157.77 52098119.33 58461673.94 25698704.04 28105677.96 27495702.66 D-Ornithine 4193072.05 3472409.55 2984295.1 2128332.02 1710086.18 2015787.57 5576681.83 6893036.61 5562224.73 8397014.71 11479606.84 11977398.21 Ethyl 3-indoleacetate 88008.73 136880.85 87996.93 175850.42 101455.1 193455.74 262761.96 300144.19 307781.46 276237.51 212359.98 534147.77 Galactosamine 11604444.15 14070810.48 14206013.57 18041953.78 17498688.62 15206559.78 10218716.34 12968786.72 11055347.95 15481143.12 14518940.79 20770508.86 Glucosamine 11604444.15 12682288.36 14206013.57 18041953.78 17498688.62 15206559.78 10218716.34 12585476.93 11055347.95 15615951.63 14518940.79 20770508.86 Glucosamine 6-sulfate 735889.47 908245.57 821905.35 592023.6 652806.9 515820.04 943625.09 1035801.76 1112530.38 662560.64 628059.27 717300.98 Glutamine 5997366214 5990799291 6326668321 0 0 0 5547527599 5698996279 6075697610 0 0 0 Glutathione 0 0 0 1686556.9 1631600.84 1609906.48 0 0 0 5377668.68 5020748.43 5213156.36 Glycine 4752965.81 4676770.58 5166067.4 0 0 0 5097640.64 4683525.4 5547137.6 0 0 0 Guanidoacetic acid 1175693.17 1177730.49 1221978.85 8972820.09 8160454.16 7831950.99 9168235.29 10508721.97 10672648.72 8988116.37 6331633.64 6694006.6 Guanine 12797477.41 13579701.28 13854372.53 127505.13 161160.26 125938.84 1223465.94 1528882.46 1477532.52 112422.19 66408.22 86995.04 Homoserine 420461072.8 413773699.5 444313707.5 789224.84 908088.09 791880.49 300193927 344358038 384289960.8 1531721.37 1032710.38 1020633.63 Indole-3-methyl acetate 795153.95 969018.66 956268.17 8166486.99 4178010.45 2588064.95 593822.95 978232.95 918997.19 2248018.04 1867243.47 1627112.33 Isoleucine 398465011.8 450332734.2 413360326.5 0 0 0 344296603.1 368556166 349767787.7 0 0 0 Leucine 1014000514 1038492715 1071060170 483718822.1 469341990.3 463124052.2 798001660.5 832359630.1 884147894.3 404237470.7 437215570.8 423162810.8 Lysine 463581347.3 446114253.5 462883767.3 3827442.35 4562655.23 3332772.4 414956215.8 418597748.8 439820566.7 733268.86 1191512.06 2913289.86 Methionine 238104457.4 248331508.8 246797179.9 6261518.33 5711514.38 5127058.76 193742414.4 203948740.6 207759577.6 10814358.09 9811260.54 8533947.96 N-6-Trimethyllysine 2867461.29 2626179.37 3085533.41 507514.39 827774.66 540726.11 6319685.56 6281009.58 7036315.07 983231.86 1145415.53 1224078.34 N-Acetylasparagine 0 0 0 23225311.24 23847964.07 21288247.42 0 0 0 69172898.04 59551969.57 48540523.81 N-Acetyl-beta-glucosaminylamine 3158143.31 3589409.37 3527818.16 0 0 0 2790304.43 3288214.44 3098376.74 0 0 0 N-Acetylneuraminic acid 0 0 0 2691365.39 2308525.9 2415150.21 0 0 0 5159343.12 3983315.09 3944019.13 NAD+ 5136763.1 3643170.12 4303620.24 0 0 0 5645232.66 4750483.33 4517165.72 0 0 0 NADPH 0 0 0 330952.79 259550.18 387274.79 0 0 0 670081.07 661804.79 718924.15 Niacinamide 976541280.1 1000514343 1020818207 242845275.6 265035695.5 224207392 941792740.3 974192892.8 1000217415 6274553.59 3415438.11 3718622.01 Norleucine 1413413899 1460216509 1470626137 6353952.36 7024647.69 7173159.72 1109110794 1167803790 1178969954 6312785.43 6677177.2 6061942.53 Normetanephrine 5855300.23 7489151.39 6875719.52 2691365.39 2308525.9 2415150.21 4803934.82 4899509.31 5136178.58 5159343.12 3983315.09 3944019.13 Ornithine 3555194.37 2580979.15 2647976.97 0 0 0 5020142.7 4657300.39 5295669.97 0 0 0 Oxidized glutathione 618324.17 320982.21 464901.27 47035619.83 40703787.19 42750721.63 402658.98 624728.56 858405.26 44713096.87 52816580.3 46693612.5 Pantothenic acid 373293369.1 373333024.2 387980051.8 0 0 0 386517519.9 376219731.4 401081870.4 0 0 0 Phenylalanine 1380437560 1385762764 1452721936 0 0 0 1275325198 1245917862 1352766323 0 0 0 Phosphoethanolamine 960880.26 124975.36 120411.11 4465501240 4554293024 4511732371 338011.03 719086.87 1021281.34 4321401695 4395640273 4196585699 Proline 4416162921 4311144853 4440068964 45173198.5 45826143.3 45156058.46 4781363186 4649704322 4856734590 44230319.49 45230606.26 44001099.77 Pyridoxine 2505597658 2522418897 2747551148 287952157.4 300610182.2 281480716.1 2484277311 2460940212 2619862416 373588039.3 307104782.2 284628897 Sarcosine 65668795.94 62211478.97 67061285.56 70600922.47 73987709.44 70046096.23 128297457.9 121040267.8 131779687.5 99118096.26 88421213.61 85665448.18 S-Carboxymethyl-cysteine 130787.37 121079.42 131675.08 97033.63 160629.68 31813.62 2014451.29 1291277.51 912846.32 879691.62 341174.91 253704.01 Serine 56801691.39 57859985.87 57560395.88 52082692.9 53148759.09 49835328.58 32686304.11 36536592.18 39840054.19 47707798.46 49559678.82 47095183.4 Taurine 3987332.87 2881981.01 3272757.61 6636889.96 4646795.21 4122961.58 3583078.82 2855962.39 3418194.47 6684810.19 3801266.31 3339649.77 Thiamine 164823486.1 128407052 165402079.4 174590935.2 167716331.7 169964262.8 171192633.1 144038413.1 193432926.5 168492263.3 183735102.9 175063704.8 Threonine 420461072.8 413773699.5 444313707.5 390068578.1 379703989.5 372797322.4 300193927 344358038 384289960.8 372644545.8 367278013 346453590.6 trans-4-Hydroxyproline 3448532.59 2750317.69 2126542.11 4307437.87 6300737.75 3532472.98 10384349.99 10434184.64 13945548.68 3241703.65 2633017.07 3502174.27 Trigonelline 3570165.51 3390496.29 2812297.17 4509363.91 3535226.25 7384045.83 3717682.28 3553880.94 3725614.03 6136510.99 4773851.14 7456979.53 Tryptophan 83008759.67 84102869.91 86461330.45 78336860.16 80475788.08 79152490.19 64208482.19 67486005.15 66710881.16 67131798.27 72855934.7 75867586.02 Tyrosine 369341057.1 366795142.4 381474343.8 366222248.3 377556124.9 370005351.4 340978314.8 339973963.2 350338027.3 364554614.1 355755908.1 342425303.2 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-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 Alanine 7.9 90.05496 5950 C00041 Allothreonine 7.5 120.06552 99289 C05519 Arginine 12.3 175.11895 6322 C00062 Asparagine 8.26 133.06077 6267 C00152 beta-Alanine 7.8 90.05496 239 C00099 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 Creatine 8 132.07675 586 C00300 Creatinine 4.7 114.06619 588 C00791 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 Diethanolamine 7.5 106.08626 8113 C06772 Dimethylarginine 10.1 203.15025 123831 C03626 D-Ornithine 11 133.09715 71082 C00515 Ethyl 3-indoleacetate 2.23 204.10191 13067 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 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 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 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 METABOLITES_END #END