#METABOLOMICS WORKBENCH spinelli_lab_20251113_065311 DATATRACK_ID:6680 STUDY_ID:ST004398 ANALYSIS_ID:AN007351 PROJECT_ID:PR002783 VERSION 1 CREATED_ON November 20, 2025, 5:37 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 neural progenitor cells (NPCs) generated using the dual ST:STUDY_TITLE SMAD inhibition method from FXS and TD induced pluripotent stem cells (iPSCs). ST:STUDY_SUMMARY Extract, measure, analyze polar metabolites from neural progenitor cells (NPCs) ST:STUDY_SUMMARY generated using the dual SMAD inhibition method from FXS and TD induced ST:STUDY_SUMMARY 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 - SC173_1 Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:TD RAW_FILE_NAME(Raw_file_name)=20250811_TD_Sneha_NPC_FXSvsControl_MK_01.raw SUBJECT_SAMPLE_FACTORS - SC173_2 Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:TD RAW_FILE_NAME(Raw_file_name)=20250811_TD_Sneha_NPC_FXSvsControl_MK_02.raw SUBJECT_SAMPLE_FACTORS - SC173_3 Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:TD RAW_FILE_NAME(Raw_file_name)=20250811_TD_Sneha_NPC_FXSvsControl_MK_03.raw SUBJECT_SAMPLE_FACTORS - CTR2-20_1 Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:TD RAW_FILE_NAME(Raw_file_name)=20250811_TD_Sneha_NPC_FXSvsControl_MK_04.raw SUBJECT_SAMPLE_FACTORS - CTR2-20_2 Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:TD RAW_FILE_NAME(Raw_file_name)=20250811_TD_Sneha_NPC_FXSvsControl_MK_05.raw SUBJECT_SAMPLE_FACTORS - CTR2-20_3 Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:TD RAW_FILE_NAME(Raw_file_name)=20250811_TD_Sneha_NPC_FXSvsControl_MK_06.raw SUBJECT_SAMPLE_FACTORS - FXS848_1 Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:FXS RAW_FILE_NAME(Raw_file_name)=20250811_TD_Sneha_NPC_FXSvsControl_MK_07.raw SUBJECT_SAMPLE_FACTORS - FXS848_2 Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:FXS RAW_FILE_NAME(Raw_file_name)=20250811_TD_Sneha_NPC_FXSvsControl_MK_08.raw SUBJECT_SAMPLE_FACTORS - FXS848_3 Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:FXS RAW_FILE_NAME(Raw_file_name)=20250811_TD_Sneha_NPC_FXSvsControl_MK_09.raw SUBJECT_SAMPLE_FACTORS - SC128_1 Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:FXS RAW_FILE_NAME(Raw_file_name)=20250811_TD_Sneha_NPC_FXSvsControl_MK_10.raw SUBJECT_SAMPLE_FACTORS - SC128_2 Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:FXS RAW_FILE_NAME(Raw_file_name)=20250811_TD_Sneha_NPC_FXSvsControl_MK_11.raw SUBJECT_SAMPLE_FACTORS - SC128_3 Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:FXS RAW_FILE_NAME(Raw_file_name)=20250811_TD_Sneha_NPC_FXSvsControl_MK_12.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 SC173_1 SC173_2 SC173_3 SC128_1 SC128_2 SC128_3 CTR2-20_1 CTR2-20_2 CTR2-20_3 FXS848_1 FXS848_2 Factors Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:TD Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:TD Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:TD Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:FXS Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:FXS Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:FXS Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:TD Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:TD Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:TD Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:FXS Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:FXS 1-Aminocyclopropanecarboxylic acid 1.38E+08 1.06E+08 92243438 73924117 1.13E+08 1.06E+08 82698830 1.00E+08 95578089 68068661 95632753 1-Methyl nicotinamide 3484511 3711300 3703865 1.84E+08 2.21E+08 2.04E+08 36928573 50499254 54974424 71808687 81371794 2-Amino-2-deoxy-D-mannose 4147933 3172629 2570226 1383600 1677320 1508635 3704722 4171958 4202579 4443912 4329843 3-Aminoisobutanoic acid 4.22E+08 4.10E+08 3.83E+08 31823320 42245859 42680455 68949077 88133990 92147532 26306592 29667101 3-Dehydroxycarnitine 3.47E+08 3.35E+08 3.36E+08 2.03E+09 2.56E+09 2.43E+09 1.29E+09 1.81E+09 1.88E+09 8.44E+08 7.86E+08 4-Guanidinobutanoic acid 40894541 36426722 32648820 16122065 22161413 20992892 34336975 42603847 41375186 30238291 31461557 5-Amino-levulinic acid 8633739 5609382 5831489 16740626 27641486 21446925 9663863 12986979 13203658 42228195 55180426 5-Aminopentanoic acid 3283375 3458835 3981644 2740231 2906740 2505508 3204118 4058714 3037080 3240192 3050999 5'-Methylthioadenosine 17946316 16227042 14658793 16083619 17413649 14780910 13541408 17931909 18476165 16543413 25815722 Acetylcholine 26927261 25030264 25344105 1.57E+08 1.98E+08 1.87E+08 1.01E+08 1.41E+08 1.46E+08 64874249 59828369 Adenine 43697421 49159416 55769083 26425313 31902026 28759132 56536096 51673951 66348529 36063198 47647615 Alanine 6.31E+08 5.14E+08 4.78E+08 5.03E+08 7.02E+08 6.97E+08 5.01E+08 5.71E+08 5.38E+08 4.19E+08 5.65E+08 Allothreonine 7.63E+08 5.97E+08 5.49E+08 4.16E+08 6.56E+08 6.21E+08 4.67E+08 5.68E+08 5.40E+08 3.99E+08 5.51E+08 alpha-Aminoadipic acid 9199286 5964822 5425786 18551023 29453560 28522105 6912684 7726517 5382719 23536084 34994301 Anserine 6254748 3742864 3260495 4004940 4789463 5176466 3580092 3952962 3527921 4302495 5349959 Argininosuccinic acid 63102829 51101712 52362842 30625967 42143598 41725275 42321635 53882151 57699262 46155346 50829875 Asparagine 94464049 85607513 77822448 74522534 1.18E+08 1.09E+08 75869167 88363256 83927620 65689682 90678034 beta-Alanine 6.09E+08 5.02E+08 4.62E+08 4.91E+08 7.02E+08 6.97E+08 4.81E+08 5.55E+08 5.27E+08 4.19E+08 5.65E+08 Betaine 1.44E+08 1.38E+08 1.43E+08 24301902 36516989 30450826 1.08E+08 1.03E+08 1.06E+08 54870625 54226527 Biotin 28573053 28249396 24545027 8416712 9885021 9187714 11765302 15978542 17374114 15174672 15720536 CAR 2:0 9.23E+08 8.52E+08 8.02E+08 4.37E+08 5.72E+08 5.62E+08 7.86E+08 8.30E+08 8.48E+08 5.79E+08 6.72E+08 Carnitine 6.38E+08 5.77E+08 5.67E+08 6.69E+08 8.50E+08 8.59E+08 6.95E+08 7.57E+08 7.79E+08 8.15E+08 8.99E+08 Carnosine 3307327 2319136 1945350 5541352 6732078 7052186 3040025 2563371 2666101 1959550 2101992 CDP-choline 17880033 18107588 17133186 10710198 12356379 12107942 34760665 44015641 46251870 14828238 13918040 Choline 12066204 12165208 12888609 25213313 32181718 33110159 13664528 21530716 21211461 13819115 15441944 Choline phosphate 2.80E+10 2.65E+10 2.51E+10 1.41E+10 1.77E+10 1.65E+10 1.39E+10 1.67E+10 1.78E+10 1.77E+10 1.86E+10 cis-4-Hydroxy-D-proline 6179046 7750779 8277725 18414743 29415089 24449243 9552373 12835858 13001190 39833143 55180426 Citrulline 17071432 11924265 12869714 3044141 3836455 4491469 4926625 458602.1 922379.7 150083.5 708305.8 Creatine 1.27E+10 1.13E+10 1.07E+10 9.74E+09 1.15E+10 1.21E+10 1.04E+10 9.23E+09 9.32E+09 7.48E+09 7.88E+09 Creatinine 86122335 73577733 82429802 68661750 73411642 54389684 62868154 63420988 63780015 76315834 60173812 Cystathionine 2.66E+08 2.50E+08 2.29E+08 28211999 46052357 43116726 1.29E+08 1.74E+08 1.88E+08 1.57E+08 2.24E+08 Cytidine 7139795 6515119 6787938 56050319 72969558 69823516 4216740 2844354 3487256 37334283 42622494 D-Alanine 6.34E+08 5.24E+08 4.70E+08 5.12E+08 7.02E+08 6.97E+08 4.92E+08 5.77E+08 5.41E+08 4.19E+08 5.65E+08 Dethiobiotin 3134873 2798405 2997056 4541222 5150407 4491738 3479587 3310274 3199554 5342244 4918060 Dihydrouracil 3883019 3736561 3725925 3693936 2991533 4787528 4222820 3044645 3505370 2332419 2986370 Dimethylarginine 28765498 27669832 29243137 26742459 35876337 39251261 19423193 27091176 28722259 32314952 40434337 D-Ornithine 1.03E+08 96070649 89398310 10127848 17460426 16508856 34944613 45494312 45662943 20461962 30125079 Ethyl 3-indoleacetate 177314.9 127652.2 0 0 729704.2 358816.8 355982.9 1113423 506449.4 456613.4 156903.6 FAD 291106.5 112910.3 328815.2 216617.5 375327.1 275335.8 142745.8 138718 103373.1 136708.8 404565.1 Glucosamine 3985173 3172629 2551614 1281721 1677320 1508635 3576594 4185213 4202579 4298061 4361270 Glutamine 1.22E+10 1.09E+10 9.98E+09 8.02E+09 1.11E+10 1.07E+10 8.06E+09 9.35E+09 8.75E+09 7.18E+09 9.55E+09 Glutathione 1.67E+09 1.31E+09 1.40E+09 1.85E+09 2.18E+09 2.07E+09 1.40E+09 1.15E+09 9.40E+08 1.78E+09 1.96E+09 Glycine 33800782 29683398 26975624 21940073 36963342 33005958 33067445 37050428 37866484 32107151 36498311 Guanidoacetic acid 57414415 41894194 38953645 3.86E+08 7.01E+08 6.35E+08 1.10E+08 1.32E+08 1.08E+08 2.60E+09 3.21E+09 Guanine 5849882 5063000 4908309 37144065 47944496 47597142 7022921 7915005 7807786 22988335 27380162 Homoserine 7.63E+08 5.97E+08 5.49E+08 4.16E+08 6.56E+08 6.21E+08 4.67E+08 5.68E+08 5.40E+08 3.99E+08 5.51E+08 Hypotaurine 64414282 64388720 59841665 2.08E+08 2.24E+08 2.32E+08 59983191 72638120 78025124 1.46E+08 1.43E+08 Indole-3-methyl acetate 103453.3 210963.4 0 367868.3 675028.3 502093.6 60848.08 328980.9 312777.7 194080 328028 Isoleucine 3.02E+08 2.74E+08 2.81E+08 2.05E+08 2.59E+08 2.31E+08 2.22E+08 2.65E+08 2.90E+08 2.64E+08 3.72E+08 Kynurenine 184149.5 57890.05 290859.4 97590.63 215086 113549.6 238824 249205.6 255481.6 252388.8 379123.3 Leucine 5.82E+08 5.03E+08 4.87E+08 4.42E+08 6.03E+08 5.83E+08 4.55E+08 5.31E+08 5.62E+08 5.67E+08 7.33E+08 Lumichrome 53701.65 28972.57 102673.5 239031.8 90598.02 155667.2 0 25800.11 237718.5 194777.1 232896.6 Lysine 4.31E+08 3.94E+08 3.95E+08 2.03E+08 2.75E+08 2.73E+08 3.23E+08 3.77E+08 4.12E+08 2.35E+08 2.69E+08 Methionine 1.95E+08 1.71E+08 1.64E+08 1.49E+08 2.00E+08 1.85E+08 1.54E+08 1.81E+08 1.75E+08 1.94E+08 2.61E+08 N-Acetylasparagine 2890154 2844812 2356181 723945.8 908423.7 1029807 1367641 1926936 1981537 1129254 1349893 N-Acetyl-D-galactosamine 2449184 1824966 2622750 2086814 2138340 1998212 2044453 2164702 3005768 2739160 2752270 N-Acetyl-D-glucosamine 1785665 1760494 0 0 1882310 1727814 1633789 2779244 1969621 1792443 1628923 N-Acetylneuraminic acid 9173586 9000096 7747003 14773833 17282689 15226419 8509210 11191264 13246045 20761000 19160258 N-Acetylserotonin 1616836 2711404 2648649 1946999 1456934 1848571 2026704 769839.8 2969090 1724771 3179757 NAD+ 1.39E+08 1.35E+08 1.35E+08 1.44E+08 1.67E+08 1.57E+08 1.05E+08 1.23E+08 1.41E+08 1.54E+08 1.60E+08 NADP+ 2211746 1762842 2359125 1573388 2286503 1592840 816832 348427.3 1137682 1173466 1517279 Niacinamide 1.35E+08 1.35E+08 1.41E+08 1.25E+08 1.49E+08 1.63E+08 1.85E+08 1.63E+08 1.63E+08 1.71E+08 1.41E+08 N-Methylalanine 31603425 27199489 28880324 32563872 33430215 36142430 32322725 31658455 31933319 30198273 29780792 Ornithine 1.19E+08 1.09E+08 1.08E+08 12566989 19494638 18656004 38847720 50269025 52969018 23432065 32914624 Oxidized glutathione 1.57E+08 2.12E+08 1.65E+08 89764126 1.33E+08 1.32E+08 1.29E+08 2.77E+08 3.76E+08 2.29E+08 2.07E+08 Pantothenic acid 3.68E+09 3.67E+09 3.43E+09 1.80E+09 2.06E+09 1.94E+09 1.98E+09 2.55E+09 2.94E+09 2.62E+09 2.62E+09 Phenylalanine 8.44E+08 7.56E+08 7.01E+08 6.35E+08 9.12E+08 8.47E+08 6.27E+08 7.70E+08 7.81E+08 9.52E+08 1.31E+09 Phosphoethanolamine 6.22E+08 6.19E+08 6.15E+08 1.34E+08 1.66E+08 1.55E+08 3.61E+08 4.30E+08 4.55E+08 2.34E+08 2.29E+08 Proline 8.42E+09 7.55E+09 6.99E+09 8.47E+09 1.07E+10 1.06E+10 6.89E+09 8.58E+09 8.51E+09 1.02E+10 1.23E+10 Pyridoxal 14261184 15681279 12512487 19769303 19421166 26833283 12509580 19207067 29972782 40495906 29352408 S-Adenosylhomocysteine 10573878 8034003 7077069 7651375 10619653 9371165 6252266 8092979 6425344 7555713 13074275 S-Adenosylmethionine 6897581 6284556 7607448 9403613 9987361 9210902 15333080 14185620 14069356 12898462 15994376 Sarcosine 6.34E+08 5.22E+08 4.78E+08 5.10E+08 7.02E+08 6.97E+08 4.97E+08 5.74E+08 5.38E+08 4.19E+08 5.65E+08 Serine 80460191 65640264 59872449 23931909 40317095 37497799 47031814 51726849 46619743 18862975 24900474 Taurine 9462308 7352925 7429958 9258644 10585022 14818267 92425066 8169750 7377313 7466828 7455956 Thiamine 9792644 7232919 8755584 16243816 22225203 21204577 16021672 16069322 18019585 29986242 31393260 Threonine 7.63E+08 5.97E+08 5.49E+08 4.16E+08 6.56E+08 6.21E+08 4.67E+08 5.68E+08 5.40E+08 3.99E+08 5.51E+08 Tryptophan 44521571 37545401 36317154 29391249 37880116 38025927 37983262 41568265 41373359 38721208 54133199 Tyrosine 2.81E+08 2.47E+08 2.42E+08 2.10E+08 2.71E+08 2.68E+08 2.19E+08 2.43E+08 2.41E+08 2.74E+08 3.60E+08 Valine 1.44E+08 1.38E+08 1.43E+08 24301902 36516989 30450826 1.08E+08 1.03E+08 1.06E+08 54870625 54226527 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention Index Quantified m/z PubChem ID KEGG ID Polarity 1-Aminocyclopropanecarboxylic acid 7.6 102.05496 535 C01234 Positive 1-Methyl nicotinamide 12.5 138.07876 457 C02918 Positive 2-Amino-2-deoxy-D-mannose 7.81 180.08665 440049 C03570 Positive 3-Aminoisobutanoic acid 8.5 104.07061 64956 C05145 Positive 3-Dehydroxycarnitine 7.16 146.11756 134 C01181 Positive 4-Guanidinobutanoic acid 8.1 146.0924 500 C01035 Positive 5-Amino-levulinic acid 7.66 132.06552 137 C00430 Positive 5-Aminopentanoic acid 8.71 118.08626 138 C00431 Positive 5'-Methylthioadenosine 3.3 298.09684 439176 C00170 Positive Acetylcholine 7 147.12538 187 C01996 Positive Adenine 4.6 136.06177 190 C00147 Positive Alanine 7.9 90.05496 5950 C00041 Positive Allothreonine 7.5 120.06552 99289 C05519 Positive alpha-Aminoadipic acid 8.7 162.07608 469 C00956 Positive Anserine 7.4 241.12952 112072 C01262 Positive Argininosuccinic acid 10.22 291.12991 16950 C03406 Positive Asparagine 8.26 133.06077 6267 C00152 Positive beta-Alanine 7.8 90.05496 239 C00099 Positive Betaine 5.6 118.08626 247 C00719 Positive Biotin 4.5 245.09544 171548 C00120 Positive CAR 2:0 5.5 204.12303 7045767 C02571 Positive Carnitine 7 162.11247 10917 C00318 Positive Carnosine 8.4 227.11387 439224 C00386 Positive CDP-choline 8.8 490.12243 13804 C00307 Positive Choline 9.75 105.11482 305 C00114 Positive Choline phosphate 8.5 184.07332 1014 C00588 Positive cis-4-Hydroxy-D-proline 7.6 132.06552 440014 C03440 Positive Citrulline 8.6 176.10297 9750 C00327 Positive Creatine 8 132.07675 586 C00300 Positive Creatinine 4.7 114.06619 588 C00791 Positive Cystathionine 9.5 223.0747 439258 C02291 Positive Cytidine 6.13 244.0928 6253 C00475 Positive D-Alanine 7.9 90.05496 71080 C00133 Positive Dethiobiotin 4.6 215.13902 445027 C01909 Positive Dihydrouracil 7.8 115.0502 649 C00429 Positive Dimethylarginine 10.1 203.15025 123831 C03626 Positive D-Ornithine 11 133.09715 71082 C00515 Positive Ethyl 3-indoleacetate 2.23 204.10191 13067 0 Positive FAD 6.3 786.16441 643975 C00016 Positive Glucosamine 7.88 180.08665 439213 C00329 Positive Glutamine 8.1 147.07642 5961 C00064 Positive Glutathione 8.5 308.09108 124886 C00051 Positive Glycine 8.5 76.0393 750 C00037 Positive Guanidoacetic acid 8.5 118.0611 763 C00581 Positive Guanine 6.5 152.05669 135398634 C00242 Positive Homoserine 7.7 120.06552 12647 C00263 Positive Hypotaurine 8.15 110.02703 107812 C00519 Positive Indole-3-methyl acetate 2.4 190.08626 74706 0 Positive Isoleucine 5.5 132.10191 6306 C00407 Positive Kynurenine 5.4 209.09207 161166 C00328 Positive Leucine 5.3 132.10191 6106 C00123 Positive Lumichrome 2.8 243.08765 5326566 C01727 Positive Lysine 11.9 147.1128 5962 C00047 Positive Methionine 5.7 150.05833 6137 C00073 Positive N-Acetylasparagine 6.2 175.07133 99715 0 Positive N-Acetyl-D-galactosamine 6.02 222.09721 35717 C01074 Positive N-Acetyl-D-glucosamine 6.34 222.09721 439174 C00140 Positive N-Acetylneuraminic acid 7.5 310.11326 3568 C00270 Positive N-Acetylserotonin 2.86 219.1128 903 C00978 Positive NAD+ 8 664.1164 5893 C00003 Positive NADP+ 10 744.08273 5886 C00006 Positive Niacinamide 3.33 123.05529 936 C00153 Positive N-Methylalanine 6.23 104.07061 5288725 C02721 Positive Ornithine 11 133.09715 6262 C00077 Positive Oxidized glutathione 10.5 613.15924 65359 C00127 Positive Pantothenic acid 4.5 220.11795 6613 C00864 Positive Phenylalanine 4.87 166.08626 6140 C00079 Positive Phosphoethanolamine 9.3 142.02637 1015 C00346 Positive Proline 6.76 116.07061 145742 C00148 Positive Pyridoxal 4 168.06552 1050 C00250 Positive S-Adenosylhomocysteine 7 385.12886 439155 C00021 Positive S-Adenosylmethionine 8.4 400.15234 34756 C00019 Positive Sarcosine 7.97 90.05496 1088 C00213 Positive Serine 8.5 106.04987 5951 C00716 Positive Taurine 8.1 126.02194 1123 C00245 Positive Thiamine 10 266.11958 1130 C00378 Positive Threonine 7.8 120.06552 6288 C00188 Positive Tryptophan 5.9 205.09715 6305 C00078 Positive Tyrosine 6.65 182.08117 6057 C00082 Positive Valine 5.7 118.08626 6287 C00183 Positive METABOLITES_END #END