#METABOLOMICS WORKBENCH spinelli_lab_20251113_082923 DATATRACK_ID:6685 STUDY_ID:ST004402 ANALYSIS_ID:AN007360 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 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_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 10-Hydroxydecanoic acid 432028.1429 422758.1722 417840.5198 513240.9758 432346.65 265757.5222 243062.121 306428.3955 296381.633 328863.4511 2',3' cyclic AMP 1969682.419 2753108.076 3142685.591 2226005.736 3575495.939 1433265.853 2394594.903 2144578.679 1507752.962 2051601.432 2-Hydroxybutyric acid 255765.3893 219096.763 266094.7143 303892.8324 439069.6604 284845.4309 321557.5496 261434.9705 251230.8305 349391.7243 2-Methylcitric acid 85888.81831 85046.17598 69145.19108 269816.4371 293795.2691 180502.795 168706.0427 227989.6019 214064.8882 244355.7228 2-Oxoglutaric acid 564070.262 567214.9031 467253.988 1055932.771 968981.6002 553361.4844 754812.8948 603310.1506 665924.8484 643155.2241 2-Phosphoglyceric acid 2781532.133 1691069.475 4982000.117 6949588.225 7354377.723 1665868.229 1585881.556 1617524.7 1171865.876 1250582.506 3',5' cyclic AMP 1969682.419 2753108.076 3142685.591 2226005.736 3575495.939 1433265.853 2394594.903 2144578.679 1507752.962 2051601.432 3',5' cyclic GMP 30356.5982 9274.674003 22642.7364 14280.65594 30781.45256 9239.314623 33018.52777 28844.60145 17859.07737 18337.92684 3E-Methylglutaconic acid 363811.707 725155.7315 507214.1672 290595.3065 468036.8391 221830.8804 344719.8609 345950.7142 194940.6401 366505.352 3-Hydroxymethylglutaric acid 21781105.54 22381145.89 19442594.71 28251357.82 29958815.05 16699757.73 18976719.21 18354506.09 17121195.55 15102412.31 3-Methyl-2-oxovaleric acid 5300123.146 6359886.416 5462849.075 12811324.38 17861860.99 8878382.751 19047728.88 13006905.69 11056704.99 12960221.69 3-Phosphoglyceric acid 2594424.022 1296420.655 4292879.848 6949588.225 6163097.726 1556870.937 1377278.112 1388513.961 1175614.434 1250582.506 4-Hydroxybenzaldehyde 5931358.851 5435636.73 10193086.9 19188217.29 21722741.02 9151537.117 14624256.21 16382037.39 14758137.44 14836168.78 6-Hydroxynicotinic acid 409082.1591 663169.3689 280387.1135 474056.6813 382528.53 213011.5962 382916.0909 223660.8589 276162.3513 340361.2476 6-Phosphogluconic acid 36499.12535 4624.623114 23247.22453 109293.7107 76994.83444 69232.03958 49832.76987 65467.03175 84656.46597 72058.02541 ADP 1188641.462 597811.7357 1556415.584 3455877.313 2554566.306 1364599.049 1264238.473 1225249.03 889269.1264 1123461.656 ADP-glucose 235934.4007 250490.2934 246591.4276 498281.591 524969.5979 310445.8311 323698.5849 302091.7988 239925.5234 248493.1116 AICAR-P 535940.9072 500194.4233 460912.9161 531641.6672 511229.2653 163331.3711 117306.7985 166001.8545 139442.8805 130953.6686 Allantoin 118364.6965 218153.6423 214520.8826 100959.0827 137024.5636 82033.39571 40868.96594 245057.4787 61891.55185 97317.87326 Allose 179128.3418 375973.8011 108544.7977 401681.9249 180054.8264 93625.33476 229466.0432 337426.2254 117886.0627 279494.2342 AMP 1290887.228 1360808.717 1270941.828 2132421.521 2483838.082 903419.6383 913026.2183 972082.6162 823300.2663 935910.0349 Aspartic acid 93609554.91 98189973.01 94377305.6 126599540.4 129506912.1 64841076.36 63722100.14 65728925.23 64369742.37 62703464.57 ATP 6726591.368 1605090.085 9490408.8 22913618.4 18569501.81 12601622.55 12886437.99 13386178.39 6198698.945 5687597.806 Azelaic acid 962899.5413 747870.8 665450.7849 838591.7688 752018.5246 377515.788 355068.3613 404771.4293 423182.5776 489178.8852 Butyric acid 955649.6088 854174.5201 813558.0295 1839090.934 1971024.62 569872.2105 599271.3436 401523.0865 488655.8018 520467.3074 CDP-Ethanolamine 1728947.42 1816926.815 1572607.342 3117682.93 3063638.371 2071715.392 2111004.398 2087612.007 2145058.761 2098526.441 Cellobiose 23929659.6 13975354.01 9871559.153 12042977.93 19048729.83 5948128.159 5071454.568 11028942.94 7343331.381 7305905.651 Citramalic acid 9647513.781 10105915.82 9845258.889 17299535.6 15768853.6 9918886.415 9860784.975 10003523.43 11461974.3 12063109.51 Citric acid 23683684.25 5514789.363 26504163.03 65698256.01 57753046.1 35727691.51 28621038.98 39429495.4 42205196.84 37932328.5 CMP 10716.22239 9889.5108 11011.50213 33979.33321 33598.79945 28716.19268 29690.27325 28789.05625 36860.30744 37383.38979 CTP 80459.21329 20365.17344 135168.3069 495548.2809 429315.62 301948.8897 264761.8216 245679.1686 97549.55351 87621.7589 Cysteine 0 0 0 0 0 0 0 0 0 0 dAMP 7871.822349 9540.039831 9835.721695 10282.73107 9740.128595 6700.387641 7740.887239 4536.692677 5823.024619 6007.255515 dCDP 27796.08894 52102.76726 39676.95 34984.49697 36832.21397 52123.22209 28704.9918 44214.49952 31789.80687 52189.69314 dCMP 21974.11231 20759.2471 27122.15265 106674.0571 74210.32524 79142.44802 102414.0742 105422.9597 97829.4803 106289.8201 Deoxyguanosine 49490.50246 58834.9058 52417.7169 62900.49885 48198.26111 316349.6845 196379.3976 268792.9558 348770.7494 393557.332 Dihydroxyacetone phosphate 283187.4641 326494.599 271373.3708 654260.4786 607929.4258 401220.5542 408465.4597 440437.602 443093.5089 430706.684 Dimethylallyl-diphosphate 5117.070766 6221.920274 16991.35897 23113.22037 18575.73769 26129.09106 15224.34822 18949.78029 9138.312143 10586.33193 D-Tagatose 31283048.35 28108694.03 29758193.83 46412916.63 51014121.61 26619671.51 24270274.4 24818861.97 23806124.48 25785666.44 dUMP 1675.793659 2325.59338 678.3538831 14219.69517 10991.01419 11756.51949 14472.92447 18093.26951 17762.34344 20800.8557 Folic acid 399764.5577 717120.8268 531765.4517 530212.3754 732994.9461 348650.774 673195.7069 521718.5221 291841.0066 380467.35 Fructose 1,6-bisphosphate 483603.2111 108587.2197 1005363.311 2127999.207 2895580.968 1080221.328 1140452.813 1196602.77 575711.3374 467432.7385 Fructose 6-phosphate 3120867.149 3237170.508 2570417.251 3098142.411 2927759.228 1639395.257 1822919.376 1827709.093 1860771.856 1493675.396 Fumaric acid 5372133.291 5054673.019 4260196.841 7729507.36 6733464.193 4204249.606 4018314.134 4423549.857 4956423.901 4456935.299 Galactaric acid 633122.0465 354766.5169 745333.2005 1271782.52 1098094.483 621311.7065 537584.3782 711854.5532 655213.0958 652345.1572 Galactitol 12968152.33 12891005.43 11280293.69 11841362.1 10575347.01 5604978.13 6669181.618 7273938.553 8818268.753 8151962.121 Galactose 31283048.35 28108694.03 29758193.83 46412916.63 51014121.61 26619671.51 24270274.4 24818861.97 23806124.48 25785666.44 Galactose 1-phosphate 1417559.613 1517787.212 1203660.36 2408320.061 2221211.764 1404072.25 1520734.825 1529969.797 1611196.183 1457014.968 Galacturonic acid 91815409.14 123952229.3 90005624.99 80847786.78 108728496.3 52890489.01 92614501.72 80380151.91 59783757.7 63421272.02 gamma-Aminobutyric acid 10990745.27 10631331.56 10769415.83 22470132.23 24121940.14 7603092.66 7685275.321 7692226.488 8318026.43 7959405.877 GDP 171520.877 7904.715284 156008.3217 186772.3244 309864.529 154609.6005 249974.2101 254635.2178 39506.44816 123602.7256 GDP-mannose 188039.5998 249464.0863 244096.3197 453767.6146 478509.1728 387997.6826 372336.978 363951.229 257248.6175 287258.7049 Glucaric acid 633122.0465 354766.5169 782842.4732 1381024.358 1098094.483 621311.7065 561731.2645 711854.5532 655213.0958 652345.1572 Gluconic acid 16535391.51 15451813.87 14723723.52 30698242.35 31276212.43 8620191.763 8086275.535 8636622.841 9723488.051 9980183.721 Glucosamine 6-phosphate 97950.6396 112632.0049 91676.81188 280364.2179 298944.3261 320528.2031 279537.7572 319800.2906 410945.4471 339402.8825 Glucose 31283048.35 28108694.03 29758193.83 46412916.63 51014121.61 26619671.51 24270274.4 24818861.97 23806124.48 25785666.44 Glucose 1-phosphate 3115588.386 3237170.508 2628003.097 3149487.218 2927759.228 1639395.257 1822919.376 1827709.093 1860771.856 1835835.072 Glucose 6-phosphate 1409935.778 1323463.715 1173086.668 2156142.4 2221211.764 1210944.077 1331847.906 1341021.514 1324581.582 1338893.792 Glucuronic acid 91815409.14 123952229.3 90005624.99 80847786.78 108728496.3 52890489.01 92614501.72 80380151.91 59783757.7 63421272.02 Glucuronolactone 0 0 0 1050309.983 1332321.831 0 0 0 587873.8427 839250.0198 Glutamic acid 81887875.94 86000525.75 81567896.89 141908273.1 145380103.4 62343823.78 57400066.64 62669512.26 64961095.48 62820043.7 Glutaric acid 0 0 0 0 0 0 0 0 0 0 Glyceric acid 769923.5204 764188.9829 821820.7946 882044.5377 919214.1717 609697.5866 703923.8381 676436.3949 623446.159 797961.1598 Glyoxylic acid 351555.9939 366095.1691 321787.0869 218674.7169 297428.3689 323185.9496 336364.7273 316449.8574 319140.6925 335235.7384 GMP 60307.99807 25910.53708 51629.17289 79690.75146 144544.1449 34904.69465 31054.16865 55558.77404 36069.76437 41516.02679 Guanosine 124999.762 129828.089 133819.055 312224.8119 270785.6467 137616.9812 154350.6173 143142.7281 143208 144457.7394 Gulose 1312356.571 2470204.391 1818367.482 1228388.469 1654082.097 735999.0426 1463052.784 1166642.675 799384.5819 831356.9118 Homovanillic acid 798764.8034 863467.961 787526.9916 1424623.933 1543214.919 495639.6314 588320.2433 520049.9194 626294.9861 518449.3149 Hydroxyphenyllactic acid 901852.1843 1070373.042 787526.9916 1439949.916 1695799.98 556398.278 622269.3387 621756.1405 704799.2962 518449.3149 Hydroxypyruvic acid 437392.8916 273411.5354 382519.672 1924253.71 2190505.102 1165677.627 782630.463 980952.1447 896987.7877 1219763.377 IMP 159874.8666 164534.1517 138164.6978 244570.5896 184035.5443 23592.61075 18271.44548 31929.37632 21747.68573 30777.53173 Isocitric acid 22173365.47 4232451.481 27671534.21 61926425.3 59251892.73 41951401.54 32724788.68 39639799.9 38450997.44 43409541.48 Isopentenyl-diphosphate 5033.196919 7697.135564 16989.76406 23110.97586 19280.16315 26129.09106 15224.34822 18949.78029 9138.312143 10586.33193 Itaconic acid 2685410.306 2804090.038 2625948.974 6717245.702 6688390.121 3250399.03 3334617.33 3501180.059 3976361.322 4368115.699 Lactic acid 35894128.76 43697396.24 32741978.98 50663279.46 61533675.72 31878719.48 48122441.22 42722434.05 34406804.05 46221393.75 Lactose 23929659.6 13975354.01 9871559.153 12042977.93 19048729.83 5948128.159 5071454.568 11028942.94 7343331.381 7305905.651 Maleic acid 7121545.617 7734369.712 7042112.071 9914581.67 9976481.376 7577202.37 7633160.641 8017251.237 7901946.447 7589548.995 Malic acid 41502204.3 36712220.85 34009329.08 60269708.77 55757253.65 33615885.1 32897856.58 33869015.02 39685308.18 35691637.62 Malonic acid 2698016.473 3343862.012 2494849.419 3120057.525 3387851.348 2137213.263 2617052.873 2432461.238 2485723.865 2481730.129 Maltose 23929659.6 13975354.01 9871559.153 12042977.93 19048729.83 5948128.159 5071454.568 11028942.94 7343331.381 7305905.651 Mannitol 14812423.87 13283143.12 11668135.23 12120464.39 10572858.27 5589171.321 6669181.618 7223475.57 9117421.21 8151962.121 Mannose 1312356.571 2470204.391 1818367.482 1228388.469 1654082.097 735999.0426 1463052.784 1166642.675 799384.5819 831356.9118 Mannose 6-phosphate 760700.0398 719868.0945 617714.0963 1040742.341 1164060.273 757915.9812 811708.1474 796346.212 806173.173 753027.6196 Melibiose 23929659.6 13975354.01 9871559.153 12042977.93 19048729.83 5948128.159 5071454.568 11028942.94 7343331.381 7305905.651 Meso-tartaric acid 888282.9769 409287.0348 1420532.742 578984.8508 661679.8231 1074817.447 707151.7013 1075367.314 484492.2739 992458.9409 Methylacetoacetic acid 561440.1979 1035510.576 426120.7469 1007840.564 1339611.236 580719.3011 1055716.151 814489.8147 807395.2614 859640.3046 Myo-inositol 1312356.571 2470204.391 1818367.482 1228388.469 1654082.097 735999.0426 1463052.784 1166642.675 799384.5819 831356.9118 N-Acetylalanine 820853.2638 782619.967 657506.9593 1559632.803 1330009.074 695327.2377 758199.3823 500279.5648 781917.8031 679169.64 N-Acetylaspartic acid 615270173 651345377.3 587460143 865168161.8 866088485.8 767726879.7 790612638.4 784674068.9 825564865.7 811735831 N-Acetylglutamic acid 9219039.634 9604133.398 8719300.041 23354434.35 23676710.3 13653326.94 13527415.39 13799847.46 17272084.02 15891374.82 N-Acetylglycine 537592.4788 419383.8788 319680.7827 708433.0519 804138.9425 373092.3788 435299.3306 284591.514 307215.1623 391331.2666 N-Acetylmethionine 1567468.627 1299946.725 1218920.472 3620585.08 3301738.033 718978.5629 881342.3972 672446.6564 1121978.217 682943.426 N-Acetylphenylalanine 91193.29639 90021.80845 105189.56 82569.3834 95899.24678 74411.9031 40820.65804 103135.8763 52955.76625 69765.4921 N-Acetylserine 13156732.76 13340977.19 11955404.08 25995570.91 26173609.51 10991306.95 10727069.7 11018817.83 11647557.76 10855607.42 NADH 877.4221609 0 0 31637.50939 41450.06387 26027.37821 31368.92086 33111.77117 27038.13134 17747.03931 N-Formylmethionine 384896.6025 310129.0484 291412.6719 1186307.458 990014.8261 196629.3957 183876.226 190714.9344 256583.4077 186183.649 Nicotinamide purin-6-ol-dinucleotide 0 707.794345 0 1346.393895 0 3250.998093 1838.117406 2069.45834 3657.097936 5537.858998 N-Methyl-D-aspartic acid 81887875.94 86000525.75 81567896.89 141908273.1 145380103.4 62343823.78 57400066.64 62669512.26 64961095.48 62820043.7 N-Methyl-glutamic acid 1241886.722 1286055.55 1107363.648 3876030.122 4314263.151 1849852.468 1617510.702 1930474.629 2297339.973 2255100.556 O-Acetylserine 13156732.76 13340977.19 11955404.08 25995570.91 26173609.51 10991306.95 10727069.7 11018817.83 11647557.76 10855607.42 Oxalic acid 2117438.465 1979563.847 2550521.577 2237679.513 2400788.38 1676584.755 1663135.667 2084715.093 1446937.918 1618433.993 Oxaloacetic acid 17590.31143 54170.43189 44635.48719 81388.98404 88444.64424 61319.22256 61881.22431 43894.93021 55575.5099 55623.50308 Palatinose 23929659.6 13975354.01 9871559.153 12042977.93 19048729.83 5948128.159 5071454.568 11028942.94 7343331.381 7305905.651 Phosphocreatine 470335.5157 441647.9235 537319.6604 1693994.108 2138492.587 4220320.772 3541240.348 3803764.903 4851996.227 4897783.166 Phosphoenolpyruvic acid 1168724.287 1233150.397 1617942.728 2584458.41 2510471.983 594326.7601 544169.4911 527230.9323 470322.5672 448243.1091 Phosphoserine 511507.4951 388485.4596 419538.1768 598144.041 617497.5616 53936.38799 87683.61813 82879.84705 59950.49394 49643.47068 Pipecolic acid 361417.4275 247959.8931 227813.7515 314158.0852 403053.9195 177057.6937 317040.5155 298634.4476 254937.6114 258893.4982 Psicose 31283048.35 28108694.03 29758193.83 46412916.63 51014121.61 26619671.51 24270274.4 24818861.97 23806124.48 25785666.44 Pyridoxal 5'-phosphate 67286.97302 21989.35998 46382.40327 34375.83116 76231.65145 8478.412938 24646.00753 13190.24264 24359.86572 24137.99771 Pyroglutamic acid 21138919.69 23547027.6 22597292.42 48733784.91 32873961.57 18181050.6 25699520.89 24908359.2 21442411.59 27919689.29 Pyruvic acid 0 0 0 0 0 0 0 0 0 0 Ribose 5-phosphate 905833.5299 858508.9937 975137.1445 1010900.103 937977.7476 626998.814 662278.2252 657471.037 589487.6493 584831.6767 sn-Glycero-2-phosphate 3444324.206 3287543.265 3345871.113 4648327.365 5337023.707 2290494.869 1673288.94 1961638.441 1875617.992 2028312.762 sn-Glycero-3-phosphate 894975.5342 963497.7085 806702.5021 1475299.325 1240378.128 931696.8571 913498.0881 981892.3442 1123203.477 1163582.026 Sorbitol 13516579.75 13010962.74 11550492.03 11723296.08 10466644.15 5423648.062 6669181.618 7147253.559 8869491.689 8151962.121 Sorbose 31283048.35 28108694.03 29758193.83 46412916.63 51014121.61 26619671.51 24270274.4 24818861.97 23806124.48 25785666.44 Succinic acid 2298219.404 2412237.693 2904859.365 4213871.898 4873651.369 2842985.483 2754594.539 2785489.182 3081135.448 2737124.764 Sucrose 23929659.6 13975354.01 9871559.153 12042977.93 19048729.83 5948128.159 5071454.568 11028942.94 7343331.381 7305905.651 Tartaric acid 161179.012 101912.9237 723311.5785 175972.4717 183525.443 485346.6311 287948.8087 450793.4609 195118.9453 425551.1782 Trehalose 23929659.6 13975354.01 9871559.153 12042977.93 19048729.83 5948128.159 5071454.568 11028942.94 7343331.381 7305905.651 UDP 1780042.997 1654656.324 2357612.417 8430270.917 7986603.691 4427127.109 4934105.686 4557904.955 3881268.703 4335263.012 UDP-galactose 8013790.228 7833534.344 6585732.508 20071594.75 18845043.67 10828203.99 11673128.56 10860159.14 11808199.31 11099503.13 UDP-glucose 0 0 0 0 0 0 0 0 0 0 UDP-glucuronic acid 1399357.807 1353346.92 2043308.342 5505193.456 5478210.025 1283652.441 1652915.401 1464924.371 497359.512 558395.5918 UDP-N-acetylglucosamine 3505360.942 3461945.319 3471998.76 8704809.848 9231023.734 6579029.15 6512312.223 6373182.654 7368307.466 7372670.882 UMP 69436.34912 48969.28938 43558.86865 199947.9464 198651.964 68074.69568 76086.64574 83387.28467 76962.88158 83903.41795 Ureidopropionic acid 3583085.222 4132680.89 3845548.578 5072356.294 5682551.415 4744769.26 5206443.521 4873928.067 4937452.262 4758222.206 Uric acid 310875.7921 344147.6422 334344.1257 855479.4535 1016606.249 166871.6633 205387.4313 162189.3657 215086.0862 992103.5575 Uridine 398340.8214 535638.4284 406030.1194 812500.897 976071.5213 501526.1431 751223.425 617997.2962 643735.3726 659775.4236 Urocanic acid 1561945.391 1081051.012 713355.3449 4562618.724 1786703.937 669945.0884 1177910.655 786394.1835 653893.705 1377047.094 UTP 722749.0745 215035.8903 898777.8649 2653378.025 2072089.198 1526624.961 1752323.944 1391025.443 860708.1889 675618.11 Valeric acid 0 0 0 0 0 0 0 0 0 0 Xanthosine 63030.23879 85180.55811 56297.90623 365591.2759 388608.8974 163484.2335 127407.3755 158965.3232 183858.9901 174737.9309 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 0 515 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 3',5' cyclic GMP 7.62 344.04016 24316 C00942 Negative 3E-Methylglutaconic acid 8 143.03498 1551553 0 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 4-Hydroxybenzaldehyde 3.4 121.0295 126 C00633 Negative 6-Hydroxynicotinic acid 5.96 138.01967 72924 C01020 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 AICAR-P 9.44 337.05547 65110 C04677 Negative Allantoin 7.5 157.03671 204 C01551 Negative Allose 7.5 179.05611 12285879 C01487 Negative AMP 8 346.05581 6083 C00020 Negative Aspartic acid 8.6 132.03023 5960 C00049 Negative ATP 9.5 505.98847 5957 C00002 Negative Azelaic acid 6.2 187.09758 2266 C08261 Negative Butyric acid 8.6 87.04515 264 C00246 Negative CDP-Ethanolamine 9.5 445.0531 123727 C00570 Negative Cellobiose 8.3 341.10893 10712 C06422 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 dAMP 7.2 330.06089 12599 C00360 Negative dCDP 10.24 386.01599 150855 C00705 Negative dCMP 8.8 306.04966 13945 C00239 Negative Deoxyguanosine 5.5 266.08948 187790 C00330 Negative Dihydroxyacetone phosphate 9.5 168.99075 668 C00111 Negative Dimethylallyl-diphosphate 8.11 244.99855 647 C00235 Negative D-Tagatose 9.4 179.05611 439312 C00795 Negative dUMP 7.8 307.03368 65063 C00365 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 Glucaric acid 10 209.03029 33037 C00818 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 Glucose 1-phosphate 9.94 259.02244 65533 C00103 Negative Glucose 6-phosphate 10 259.02244 5958 C00092 Negative Glucuronic acid 9.5 193.03538 94715 C00191 Negative Glucuronolactone 5 175.02481 439782 C02670 Negative Glutamic acid 8.5 146.04588 33032 C00025 Negative Glutaric acid 9.23 131.03498 743 C00489 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 Hydroxypyruvic acid 7.2 103.00368 964 C00168 Negative IMP 9.5 347.03982 135398640 C00130 Negative Isocitric acid 10.8 191.01973 1198 C00311 Negative Isopentenyl-diphosphate 7.81 244.99855 1195 C00129 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 Methylacetoacetic acid 3 115.04007 7757 0 Negative Myo-inositol 7.65 179.05611 892 C00137 Negative N-Acetylalanine 4.85 130.05097 88064 0 Negative N-Acetylaspartic acid 8.5 174.0408 65065 C01042 Negative N-Acetylglutamic acid 8.2 188.05645 70914 C00624 Negative N-Acetylglycine 5.49 116.03532 10972 0 Negative N-Acetylmethionine 3.2 190.05434 6180 C02712 Negative N-Acetylphenylalanine 2.5 206.08227 74839 C03519 Negative N-Acetylserine 6 146.04588 65249 0 Negative NADH 7.7 664.11749 439153 C00004  Negative N-Formylmethionine 3.55 176.03869 439750 C03145 Negative Nicotinamide purin-6-ol-dinucleotide 9.56 663.08586 135398705 C04423 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 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 Phosphocreatine 9 210.02853 587 C02305 Negative Phosphoenolpyruvic acid 10.2 166.9751 1005 C00074 Negative Phosphoserine 9.4 184.00165 68841 C01005 Negative Pipecolic acid 6.52 128.0717 849 C00408 Negative Psicose 9.6 179.05611 90008 C06468 Negative Pyridoxal 5'-phosphate 8.2 246.0173 1051 C00018 Negative Pyroglutamic acid 5.6 128.03532 7405 C01879 Negative Pyruvic acid 4.5 87.00877 1060 C00022 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 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 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 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 Urocanic acid 6.2 137.03565 736715 C00785 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 METABOLITES_END #END