#METABOLOMICS WORKBENCH spinelli_lab_20251113_081045 DATATRACK_ID:6684 STUDY_ID:ST004401 ANALYSIS_ID:AN007357 PROJECT_ID:PR002783 VERSION 1 CREATED_ON November 26, 2025, 12:24 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 extracellular media of induced pluripotent stem cells ST:STUDY_TITLE (iPSC) derived forebrain excitatory neurons generated from a FXS and CRISPR ST:STUDY_TITLE edited isogenic control. ST:STUDY_SUMMARY To assess whether FMRP influences metabolism during neuron maturation, we ST:STUDY_SUMMARY differentiated isogenic lines into forebrain excitatory neurons and profiled ST:STUDY_SUMMARY extracellular metabolites at weeks 1. Polar metabolites during neuron ST:STUDY_SUMMARY differentiation revealed that amino acids, energy/nucleotide metabolism, and ST:STUDY_SUMMARY neurotransmitters were adversely affected in FXS culture media at this stage. 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:iControl_w1_1 RAW_FILE_NAME(Raw_file_name)=2024_07_31_Sneha_01 SUBJECT_SAMPLE_FACTORS - iControl_w1_2 Sample source:Male Homo sapien iPSCs derived neurons | Genotype:iControl_w1_2 RAW_FILE_NAME(Raw_file_name)=2024_07_31_Sneha_02 SUBJECT_SAMPLE_FACTORS - iControl_w1_3 Sample source:Male Homo sapien iPSCs derived neurons | Genotype:iControl_w1_3 RAW_FILE_NAME(Raw_file_name)=2024_07_31_Sneha_03 SUBJECT_SAMPLE_FACTORS - iControl_w1_4 Sample source:Male Homo sapien iPSCs derived neurons | Genotype:iControl_w1_4 RAW_FILE_NAME(Raw_file_name)=2024_07_31_Sneha_04 SUBJECT_SAMPLE_FACTORS - iControl_w1_5 Sample source:Male Homo sapien iPSCs derived neurons | Genotype:iControl_w1_5 RAW_FILE_NAME(Raw_file_name)=2024_07_31_Sneha_05 SUBJECT_SAMPLE_FACTORS - iControl_w1_6 Sample source:Male Homo sapien iPSCs derived neurons | Genotype:iControl_w1_6 RAW_FILE_NAME(Raw_file_name)=2024_07_31_Sneha_06 SUBJECT_SAMPLE_FACTORS - FXS_w1_1 Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS_w1_1 RAW_FILE_NAME(Raw_file_name)=2024_07_31_Sneha_08 SUBJECT_SAMPLE_FACTORS - FXS_w1_2 Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS_w1_2 RAW_FILE_NAME(Raw_file_name)=2024_07_31_Sneha_09 SUBJECT_SAMPLE_FACTORS - FXS_w1_3 Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS_w1_3 RAW_FILE_NAME(Raw_file_name)=2024_07_31_Sneha_10 SUBJECT_SAMPLE_FACTORS - FXS_w1_4 Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS_w1_4 RAW_FILE_NAME(Raw_file_name)=2024_07_31_Sneha_11 SUBJECT_SAMPLE_FACTORS - FXS_w1_5 Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS_w1_5 RAW_FILE_NAME(Raw_file_name)=2024_07_31_Sneha_12 SUBJECT_SAMPLE_FACTORS - FXS_w1_6 Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS_w1_6 RAW_FILE_NAME(Raw_file_name)=2024_07_31_Sneha_13 #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 Media #TREATMENT TR:TREATMENT_SUMMARY No treatment other than standard culturing conditions and genotypes. #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 log2FC(peak area) MS_METABOLITE_DATA_START Samples iControl_w1_1 iControl_w1_2 iControl_w1_3 iControl_w1_4 iControl_w1_5 iControl_w1_6 FXS_w1_1 FXS_w1_2 FXS_w1_3 FXS_w1_4 FXS_w1_5 FXS_w1_6 Factors Sample source:Male Homo sapien iPSCs derived neurons | Genotype:iControl_w1_1 Sample source:Male Homo sapien iPSCs derived neurons | Genotype:iControl_w1_2 Sample source:Male Homo sapien iPSCs derived neurons | Genotype:iControl_w1_3 Sample source:Male Homo sapien iPSCs derived neurons | Genotype:iControl_w1_4 Sample source:Male Homo sapien iPSCs derived neurons | Genotype:iControl_w1_5 Sample source:Male Homo sapien iPSCs derived neurons | Genotype:iControl_w1_6 Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS_w1_1 Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS_w1_2 Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS_w1_3 Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS_w1_4 Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS_w1_5 Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS_w1_6 1-Aminocyclopropanecarboxylic acid -9624.583072 -9624.583072 -9624.583072 -9624.583072 -9624.583072 -9624.583072 -6416.388714 -6416.388714 -6416.388714 -6416.388714 -6416.388714 -6416.388714 1-Methyl nicotinamide -7342.37064 -7342.37064 4543.11486 127669.7377 201925.3194 326276.6094 -4894.91376 -4894.91376 -4894.91376 -4894.91376 -4894.91376 -4894.91376 1-Methyladenosine -81007.70547 -81007.70547 -81007.70547 -81007.70547 -62147.02976 -81007.70547 -54005.13698 -54005.13698 -54005.13698 -47170.02105 -54005.13698 -54005.13698 1-Methylhistidine -1303733.251 -1213113.43 -1049990.605 -131840.3208 -671653.7119 -1566387.419 -1044258.279 -443004.3884 -756472.2494 200064.4069 -509462.5401 141840.6878 2,6-Diaminopimelic acid -6430.314485 -6430.314485 6118.699491 -6430.314485 -6430.314485 3677.453011 -4286.876323 3423.247107 -4286.876323 -4286.876323 3116.88692 -4286.876323 2,6-Dihydroxypyridine -4453.237469 -420787.8184 196022.4002 -86384.5107 158329.4532 -32398.57358 -92720.3351 166184.9031 -91804.45534 4335.938853 -95724.77653 -280525.2122 2-Amino-2-deoxy-D-mannose -4785951.594 -5717322.875 -4992513.002 -5645367.391 -5490498.582 -5743627.139 -3593151.042 -4554628.177 -4074915.765 -3900894.429 -3580821.727 -4185346.374 2-Aminophenol -188292.1199 2450405.998 -1347885.517 -498832.1453 183636.5468 -1347885.517 1626524.48 1394407.402 149891.938 254378.1089 862595.1288 -898590.3447 2-Hydroxyphenethylamine -200900.5176 -367401.3608 -367401.3608 -367401.3608 589236.1602 -367401.3608 -244934.2405 -244934.2405 -244934.2405 -244934.2405 252427.3779 -244934.2405 2-Hydroxypyridine 759772.0317 2522098.759 -1223760.463 1835964.453 3995223.516 -142646.2643 835187.1758 6339.501667 2041762.033 -170442.5273 -892255.4756 2046929.793 3,5-Diiodo-L-tyrosine 0 0 0 0 0 0 0 0 0 0 0 0 3,5-Diiodothyronine 0 0 0 0 0 0 0 0 0 0 0 0 3-Aminoisobutanoic acid -356742.6049 -1120970.547 -1193957.662 -332085.9087 1155968.953 1167774.345 -64185.7042 -913893.2541 -2005096.969 1054168.055 883280.0515 919805.5664 3-Dehydroxycarnitine 895709.0978 1639571.749 581643.4796 1043874.686 1328609.397 332694.8481 877763.3422 588488.8772 610812.9139 999017.1355 810320.1603 658949.671 3-Hydroxy-3-methylglutaryl-CoA 0 0 0 0 0 0 0 0 0 0 0 0 3-Hydroxyanthranilic acid 199797.685 814443.5997 -404213.2612 -1696558.569 1566366.695 -1696558.569 -1131039.046 605874.1681 -1131039.046 -211297.7549 514725.1675 669525.6399 3-Methoxytyramine -11054.83554 -463224.8794 -84319.23232 -929.243744 -421583.8032 -444745.1832 -422026.4015 -226580.8539 -113820.1494 352395.5772 19797.56802 -393299.39 3-Methyladenine -3272144.542 -50660.14767 -3272144.542 1985429.194 -3272144.542 -942619.3914 -2181429.694 -627098.7962 242925.3551 840774.9159 -123253.7968 -164363.5669 3-Methylbut-2-enoyl-CoA 0 0 0 0 0 0 0 0 0 0 0 0 3-Methylhistamine -48310.96774 -126528.359 -1257634.07 -1257634.07 -1257634.07 -109080.8679 226334.6707 -122039.6253 575938.4917 -838422.7133 236270.188 406253.514 3-Methylhistidine -1869338.671 -1869338.671 -1781645.176 2009076.585 -1869338.671 -1869338.671 -1246225.781 1463518.155 -925333.9047 -1246225.781 -1246225.781 -1246225.781 4a-Carbinolamine tetrahydrobiopterin -117514.0694 -127870.6721 191970.987 -234212.9073 13308772.02 -123203.0015 5598509.016 7214013.927 15245674 -125695.5573 1867305.057 3567866.856 4-Acetamidobutanoic acid -1401100.017 -182335.7215 -526938.5672 919452.6002 -347259.0828 183620.181 259129.6904 812123.7193 -5632.188475 172266.643 390274.0228 99391.5979 4-Guanidinobutanoic acid 12168.90776 -30529.40135 -30529.40135 -30529.40135 -30529.40135 -30529.40135 -20352.93423 -20352.93423 -20352.93423 -20352.93423 -20352.93423 -20352.93423 4-Hydroxyphenylglycine -757910.4537 -757910.4537 -757910.4537 -757910.4537 -757910.4537 1002810.077 -505273.6358 11873047.25 11856446.83 -505273.6358 -505273.6358 -505273.6358 5-Amino-levulinic acid -19895.21963 -18389.64424 -19895.21963 -19895.21963 -19895.21963 -9638.593064 -10756.82961 -851.0192629 -13263.47976 -11075.34526 -11660.43477 12570.7 5-Aminopentanoic acid 58871665.5 -11181301.88 22410653.75 -11181301.88 12393694.67 20038082.86 12421244.94 12026770.6 8717993.299 19171063.78 9717715.419 -7454201.253 5-Hydroxylysine -80311.59804 699024.8501 115947.3758 54198.76157 119372.3861 -80311.59804 114812.943 -53541.06536 -53541.06536 -53541.06536 573616.2618 59152.6571 5-Hydroxy-tryptophan 318.290371 187049.2931 -34080.0161 -416.9554499 8579.746253 -34080.0161 69419.61639 5343.969304 31548.86052 7397.48608 -22720.01074 49221.64287 5-Methylcytosine -1155745.182 330665.0317 11019626.34 -1976521.449 5225183.238 -1190305.33 -185600.3231 5595085.261 438030.127 -2135330.378 -211078.6796 3243176.559 5'-Methylthioadenosine 0 0 155371.9468 0 0 0 0 0 0 22944.99705 0 0 6-Hydroxydopamine -95048.91688 1123239.152 1089700.809 -101029.7022 1388058.44 1102908.744 868568.4365 523592.545 686730.4532 843086.6697 818384.3908 605085.9869 6-Methylthiopurine 0 0 0 0 0 0 0 0 0 0 0 0 6R-THF 0 0 0 0 0 0 0 0 0 0 0 0 Acetylcholine 0 0 0 0 0 0 0 0 0 0 0 0 Acetyl-CoA 0 0 0 0 0 0 0 0 0 0 0 0 Adenine -9084524.198 -28506800.27 -6527090.724 871411.0558 -16637549.59 -22930111.61 -5626199.31 -26678993.76 -38723926.08 -4527993.89 1435579.525 -26114718.74 Agmatine 53871.96625 8472.559677 -55497.90622 101355.755 87548.17897 287014.459 -6557.203185 -36998.60415 -36998.60415 20786.57388 -10617.12323 20885.50084 Alanine 81396183.81 78130582.27 90225729.35 78350033.29 87268585.55 88980675.43 55491890.86 48746367.22 58019881.55 66776917.19 63016913.46 59797266.83 Allothreonine -215883.6509 118333.8441 -215883.6509 -215883.6509 -215883.6509 -215883.6509 -143922.434 -143922.434 -143922.434 -143922.434 70839.47299 -143922.434 alpha-Aminoadipic acid 509723.3963 357234.5093 375725.4524 581331.2437 1811928.146 1937836.227 -34578.32624 361353.7002 -34578.32624 182704.41 601075.8243 -34578.32624 Aminoisobutyric acid -19511325.29 -19511325.29 -19511325.29 -19511325.29 -19511325.29 -19511325.29 -1118638.806 -2133477.602 443075.0898 -323275.2083 -193812.8738 -1533528.374 Anserine 0 0 28059.42151 0 0 0 0 0 0 0 0 0 Arginine -445307714.3 -518726431.5 -382045055.7 -418543777.1 -493982028.7 -467061283.7 -300783346.3 -403266289 -284131668.4 -195762421.2 -220125553.4 -250026337.6 Argininosuccinic acid 0 0 0 0 0 0 11610.67604 0 0 0 0 0 Asparagine -8689759.4 -8388939.409 -7643975.192 -8639806.383 -9661697.978 -9101895.457 -5379850.884 -7106672.831 -5242203.269 -4364861.866 -4345899.643 -4579774.573 beta-Alanine -469595.6246 -469595.6246 -469595.6246 -469595.6246 -469595.6246 -469595.6246 -313063.7497 -313063.7497 -313063.7497 -313063.7497 -313063.7497 -313063.7497 Betaine -278492486 -47537969.63 -14963457.14 -49650807.82 -278492486 -278492486 10107752.51 24784549.32 19254893.12 -185661657.3 -19990037.1 13461616.53 Bilirubin 0 0 0 0 0 0 0 0 0 0 0 0 Biliverdin 0 0 0 0 0 0 0 0 0 0 0 0 Biotin 0 0 14693540.46 0 14497457.03 13277865.25 0 0 0 0 0 0 Caffeine 62773.18817 -990090.5064 -1427575.54 2328057.752 416126.4667 -616788.6338 -782713.9914 573903.4206 286719.4123 -40656.74473 700660.6667 584902.9546 CAR 12:0 0 0 0 0 0 0 0 0 0 0 0 0 CAR 16:0 0 0 0 0 0 0 0 0 0 0 0 0 CAR 2:0 12148635.17 10262851.87 9596775.283 10477701.28 18338567.6 16784712.74 12259549.53 10009659.36 9879889.985 15157798.98 14685219.07 13809341.39 CAR DC5:0 0 0 0 0 0 37824.42819 0 0 0 0 0 0 Carnitine 0 1413842434 1578574496 1494930583 1427106308 1402001626 0 0 0 0 0 0 Carnosine 0 0 0 0 0 0 0 0 0 0 0 0 CDP-choline 0 0 0 0 0 0 0 0 0 0 0 0 Choline -5640.698149 -5640.698149 -5640.698149 -5640.698149 -5640.698149 -5640.698149 -1721.709844 -3760.465433 -1357.395911 -2514.242281 -3760.465433 -3760.465433 Choline phosphate -768714.5711 -678877.5888 -804127.744 -598568.4754 -749796.8869 -677973.3692 -521099.3598 -514476.028 -497164.795 -516735.3769 -425865.6741 -431599.741 Ciliatine 0 0 0 0 0 0 0 0 0 0 0 0 Cinnamaldehyde 53635.72413 -52543.08643 -52543.08643 64402.99881 310071.7549 159746.5839 59133.25242 66271.82383 -35028.72429 -35028.72429 92488.06196 -35028.72429 cis-4-Hydroxy-D-proline 33905.92237 -18389.64424 1090.893611 -19895.21963 -19895.21963 -9638.593064 -10756.82961 -851.0192629 67227.53381 -11075.34526 -11660.43477 12570.7 Citrulline 0 0 0 0 0 110233.4029 14003.12509 0 72548.8014 46307.16546 0 0 Coenzyme A 0 0 0 0 0 0 0 0 0 0 0 0 Creatine 21832522.53 15740459.47 14791384.31 11038448.92 12758044.8 13932271.05 52265583.55 40494165.96 43264854.35 70903573.18 78739578.03 77640585.82 Creatinine -20794.30767 1693347.266 -1358638.103 7142203.967 617078.9535 -1180395.481 3014867.78 3145051.932 535113.8338 12844906.61 13271601.7 11474740.52 Cys-Gly 0 0 16772.18436 0 0 0 0 0 0 0 0 11642.74203 Cystathionine -87367.19805 -32333.09849 -52178.66974 -105986.4976 32929.41244 -92452.11328 -47342.95516 -39005.31072 -16594.32977 -85217.05931 -43456.81939 -85217.05931 Cysteic acid 0 0 0 0 0 0 0 0 0 0 0 0 Cystine 1941250.055 2271700.187 2158329.846 2447530.493 2025329.222 2450410.518 2416298.325 1011402.824 2277521.426 2638585.043 2349812.293 2018004.542 Cytidine 295359.3126 322190.7047 584819.243 279328.3909 1230984.801 701610.0446 584620.6029 359878.9818 272923.9334 858711.9245 656086.8649 799430.5266 Cytochrome C 0 0 0 0 0 0 0 0 0 0 0 0 Cytosine 863874.7635 768757.6886 2298026.525 453575.7134 1542574.778 1296288.365 5260402.255 4251040.417 4864166.439 5374507.523 7208414.98 7888955.198 D-Alanine 83816060.06 80550458.52 92645605.6 80769909.55 89688461.81 91400551.69 -313063.7497 -313063.7497 -313063.7497 -313063.7497 -313063.7497 -313063.7497 Dethiobiotin 676515.984 650659.143 2453915.008 334234.3235 762659.979 260954.6609 147366.8305 43308.73184 206967.0154 809474.8766 813945.6909 508496.9725 Diethanolamine 1249467.164 1111247.65 -650130.6966 -650130.6966 -650130.6966 1309416.586 769427.8357 932513.0178 916126.6383 -433420.4644 1067765.663 -433420.4644 Dihydrouracil 53273.08139 -882844.3906 -90797.46871 -882844.3906 565475.9126 -351483.2692 -588562.9271 -61336.33869 -479082.4411 425841.4114 -210633.5795 -223316.4818 Dimethylarginine 0 0 0 0 0 0 0 0 0 0 0 0 D-Ornithine 7337.426732 -158075.9235 37859.75491 -100612.633 -99937.59243 -158075.9235 -97859.72812 -13910.74139 457648.5886 -35381.56302 -38961.31324 -71319.8401 Ethyl 3-indoleacetate -9585.528999 38747.00512 -19589.31646 -11753.28462 -79402.83847 -48493.87944 10733.73523 -35772.72133 -34628.10463 -52935.22564 -18098.87924 -52935.22564 FAD 0 0 0 0 0 0 0 0 0 0 0 0 Galactosamine 0 0 331791.9004 290221.4686 0 92073.90015 0 170496.9663 101820.9392 0 0 0 Glucosamine -7483089.512 -5717322.875 -7483089.512 -7483089.512 -7483089.512 -7483089.512 -4988726.342 -4988726.342 -4074915.765 -3900894.429 -4988726.342 -4185346.374 Glucosamine 6-sulfate 96478.15551 62575.28259 -143204.8075 37604.58368 -143204.8075 -143204.8075 -9836.352941 75283.55122 52542.14095 -19649.26513 18060.86983 29880.5901 Glucosaminic acid 55497.09922 26991.20964 0 0 36295.57085 139123.0648 31860.56537 51999.37362 124470.0445 0 42855.1634 13264.47473 Glutamine 733155676.4 719215994.9 785093655.9 692686236.8 795683680.4 814428381 647127845.3 513525128 641165083.7 722554388.1 716491269.6 717032498.4 Glutathione 61777.35541 0 0 0 0 0 25975.58461 14867.08269 26253.47579 0 0 0 Glycine -274894.5255 -53031.00164 -233849.4507 -497693.579 -389886.8341 -240183.2228 -156252.9202 -452772.1003 -56302.25411 222508.2359 136366.7718 61420.88314 Glycochenodeoxycholic acid 0 0 0 40470.89781 0 0 36318.69891 0 0 0 0 0 Glycocholic acid 0 0 0 0 0 0 0 0 0 0 0 0 Guanidoacetic acid -601143.4067 -476096.4789 -601143.4067 -495751.5236 -601143.4067 -229090.2558 -362787.038 -400762.2711 -400762.2711 -400762.2711 197882.9796 -400762.2711 Guanine 3047122.764 2828419.437 4075569.378 -62494.64466 6176034.268 7208714.278 4734308.772 3005349.24 4357123.984 6409929.898 5316554.479 5645554.386 Hippuric acid -53641.22335 -43089.24705 -26171.14427 -24921.72964 -13936.34849 -27373.82394 -59812.7614 -44168.29468 -59812.7614 -39529.04117 61216.91551 19150.12624 Histamine -148363.8438 769667.1891 -148363.8438 -148363.8438 -148363.8438 -148363.8438 -98909.22921 -98909.22921 -98909.22921 -98909.22921 -98909.22921 -98909.22921 Histidine 0 0 0 0 0 0 0 0 0 0 0 0 Homocysteine 0 17127.39907 0 0 0 0 0 0 9108.023457 0 0 9727.886944 Homocystine 0 0 0 0 0 0 0 0 0 0 0 0 Homoserine 1366742378 1277791718 1472461614 1393443427 1372436655 1338695680 0 0 0 0 0 0 Hydroquinone -240249.4917 182368.6864 -60393.40789 -414290.8882 -84738.44512 -224473.5014 -85537.47684 -276193.9254 351684.2183 198603.7636 13099.37795 220388.9057 Hydroxykynurenine 0 0 0 0 0 0 0 0 0 0 0 0 Hypotaurine 0 0 0 0 0 0 0 0 0 0 0 0 Hypoxanthine 42322672.7 36829768.92 51248022.25 40304544.99 88070638.3 105045168 60070603.52 41403563.4 63702913.71 102271634.9 70953127.1 74446214.36 Indole-3-methyl acetate -639547.9419 -708684.7656 -670834.0041 -708684.7656 -636130.4492 -597378.3396 -383432.3767 -439434.8484 -431567.2767 -398962.4453 -472456.5104 -357991.8377 Inosine 0 0 0 0 0 0 0 0 0 0 0 0 Isoleucine -720812950.5 -670887866.2 -580676144.1 -548857171.3 -618516882.4 -766696598.6 -444059290.5 -747108743.7 -459174772.9 -357389435.7 -404136380.8 -371564721.6 Kynurenic acid 0 0 0 0 113074.0099 6415157.828 0 0 0 0 0 0 Kynurenine 510761.2885 229303.872 441713.8535 353886.7267 712671.4698 535334.0714 98124.4979 110570.2283 180219.8103 250584.0076 214657.6074 243238.092 Leucine -281739850.7 -413869495.6 -274769790.4 -356100536.9 -376408069 -349011031.8 -251506259.5 -316468690.4 -199351033.3 -170997246.7 -193566128.8 -222088935.4 L-Histidinol 55474.4395 -268183.8446 28149.7994 79785.16512 1877.521467 -24149.05799 -178789.2297 71617.13952 -37551.74449 -178789.2297 -178789.2297 -178789.2297 L-Homocysteine thiolactone 0 0 0 0 0 0 20149.52786 0 0 0 0 0 Lipoamide 99183.73531 -152125.9491 -229468.5203 71214.92697 -88044.37984 19394.32444 -116717.0163 97175.12345 -70365.85223 153951.0032 78.87382762 -64868.27899 Lumichrome 0 0 0 0 0 0 0 0 23848.57102 0 0 0 Lysine -98309536.28 -104262223.2 -78060106.32 -81664793.29 -99357952.28 -85072624.62 -49784561.47 -92374534.25 -49740478.87 -22313379.17 -32420156 -42171218.13 Maleimide 0 13903.11539 0 0 0 0 0 0 0 6532.059785 0 6465.376789 Melanin 0 0 0 0 0 0 0 0 0 0 0 0 Melatonin -18033.34717 -18033.34717 -18033.34717 -18033.34717 5079.780512 4032.458398 26310.86197 7786.942959 -12022.23145 -12022.23145 -12022.23145 31010.9198 Methionine -97953591.21 -109508011.6 -88620829.89 -105525029.7 -118253600.1 -118941713.4 -52334180.39 -99469483.56 -48229712.68 -35214892.07 -55611477.84 -54361600.86 Methionine sulfoximine 0 0 0 0 0 0 0 0 0 0 0 0 Methyl vanillate 0 0 0 0 0 0 14710.46011 0 19103.47957 0 0 0 Methylguanidine 78247.10771 -30048.71325 -24813.36165 177762.0666 27190.77032 118681.9477 -2971.074184 75217.10144 -56019.01115 44519.15781 70779.13733 -45526.48078 N(2)-Acetyllysine 0 0 0 0 0 0 0 0 0 0 0 0 N,N-Dimethyl-1,4-phenylenediamine -402444.6517 -632964.783 414206.5634 -632964.783 2721.755521 199476.9077 -421976.522 -182166.3404 115801.8012 292986.015 -421976.522 -421976.522 N6-Isopentenyladenine 928980.5484 336944.7189 264625.0995 113518.5735 -156951.3089 386803.5143 241157.4215 609169.6853 112094.8421 -86326.44881 778711.549 119776.6394 N-6-Trimethyllysine 0 0 14713.82938 12191.18984 0 0 0 0 0 0 18060.96729 0 NAADP 0 0 0 0 0 0 0 0 0 0 0 0 N-Acetylasparagine 0 0 0 0 0 0 0 0 0 0 0 0 N-Acetyl-beta-glucosaminylamine 13585.34115 -17630.47189 -17630.47189 29310.1427 -17630.47189 -17630.47189 -11753.64792 -11753.64792 -11753.64792 3522.021974 -11753.64792 -11753.64792 N-Acetyl-D-galactosamine -19853.2356 -19853.2356 -19853.2356 -19853.2356 -19853.2356 -19853.2356 -13235.4904 51160.9965 -13235.4904 -13235.4904 -13235.4904 -13235.4904 N-Acetyl-D-glucosamine -341247.2582 1009922.02 2105867.217 1588084.789 3529761.973 3527869.04 -227498.1721 -227498.1721 -227498.1721 -227498.1721 -227498.1721 -227498.1721 N-Acetyl-mannosamine 1254746.452 775090.6391 1871035.836 1353253.408 3294930.592 3293037.659 1608855.04 489587.1354 896050.3818 1524596.277 2072968.167 1779887.832 N-Acetylneuraminic acid 0 0 21500.57733 0 0 0 0 0 0 0 0 0 N-Acetylserotonin -71078.83009 26827.63493 -40684.86251 -71078.83009 -71078.83009 -71078.83009 -47385.88672 -3880.64149 -47385.88672 15515.14487 7073.494124 -47385.88672 N-Acetyl-tryptophan 9972.649339 6876.402088 -3301.42994 64143.04444 -4202.605175 42704.72627 23402.80763 -16563.62788 -16563.62788 -16563.62788 10118.04317 -16563.62788 NAD+ 0 0 0 0 0 0 0 0 0 0 0 0 NADP+ 0 0 0 0 0 0 0 0 0 0 0 0 NADPH 0 0 0 0 0 0 0 0 0 0 0 0 N-Ethyl-5-methyl-2-(1-methylethyl)-cyclohexanecarboxamide 90371.1771 -5153.475082 24915.63531 -103354.5868 -38621.02012 -30992.46135 -29789.90654 -51569.86307 -68903.05785 155440.3689 183877.0329 211961.0795 N-Formylglycine -688837.1607 90837.07109 -57821.5924 -688837.1607 153128.6352 -429360.2442 -379541.0424 151047.5489 196923.3755 -459224.7738 77974.21081 -459224.7738 Niacinamide -256864445.8 -227600665.8 -261270874.2 -226447441.1 -265446674.7 -287683687.4 -152682578.4 -223965808.9 -160418612.8 -147966177 -140330663.8 -172819852.7 Nicotinamide ribotide 0 0 0 18203.26613 0 0 0 0 0 0 0 0 Nicotinic acid 1018548.87 1581971.004 -1992727.453 -133589.3692 -1529718.701 1143536.47 421228.0846 1105766.261 290542.9432 119349.3719 789007.1614 -166520.0406 Nitrotyrosine 0 0 0 0 0 0 0 0 0 0 0 0 N-Methylalanine -1030537.123 582901.9185 636676.1229 1723643.935 1491430.605 2392297.206 1841863.218 1389856.079 1977523.71 1127295.193 1101747.673 2470099.479 Norleucine 0 0 0 0 0 0 0 0 0 0 0 0 Normetanephrine -396048.3193 -441889.8553 -483062.1749 -320546.3399 -388872.2254 -363182.6835 -457275.1402 -422191.4454 -424618.7522 -301186.9573 -233854.6447 -390689.5099 Norvaline -278492486 -278492486 -278492486 -278492486 -278492486 -278492486 -185661657.3 24784549.32 -185661657.3 -185661657.3 -19990037.1 -185661657.3 Octopamine 0 0 0 0 0 0 1054416.418 0 0 0 0 0 Ophthalmic acid 0 0 0 0 0 0 0 0 0 0 0 0 Ornithine 7337.426732 -158075.9235 37859.75491 -100612.633 -99937.59243 -158075.9235 -97859.72812 -13910.74139 457648.5886 -35381.56302 -38961.31324 -71319.8401 o-Succinylhomoserine -13760.95927 -13760.95927 -13760.95927 -13760.95927 -13760.95927 -13760.95927 23508.63566 -9173.972848 6256.191332 -9173.972848 34577.06395 4038.757189 Oxidized glutathione 0 0 0 0 0 0 0 0 0 0 0 0 Pantolactone 0 21641.3046 14916.36419 0 0 0 0 18268.20019 11532.36447 0 0 0 Pantothenic acid -45567501.27 -54563216.94 -45063583.6 -51813415.6 -50124623.67 -60387160.66 -29029879.63 -51365120.76 -31320355.16 -25560377.47 -29961497.06 -34363257.92 Paraxanthine 98661.1703 -72120.27451 -35496.62729 -72120.27451 44525.66846 -72120.27451 69599.36843 104773.6926 -23015.03184 167876.0983 -48080.18301 128302.7892 PC 10:0/10:0 0 0 0 0 0 0 0 0 0 0 0 0 Phenylalanine -1640359860 -2100254380 -1572573453 -1793079060 -1915363086 -1891632071 -980859330.7 -1922491574 -1028301612 -728921922.3 -887983027.3 -1096105148 Phosphoethanolamine 0 0 0 0 0 0 0 0 0 0 0 0 Proline -2828377512 -3636122939 -2415918722 -2846843071 -3036478876 -3103410046 -1544657529 -2720320058 -1707144783 -1238910020 -1903605172 -1853088416 Pterin 0 0 0 0 0 0 0 0 0 0 0 0 Purine -214000.695 8237.276438 -92401.05658 381371.6531 187335.8303 517630.976 381941.8559 -96215.2509 -63874.59373 227230.2581 -424139.2827 -125824.6441 Pyridoxal 6639455.317 6135423.716 -13805416.25 -860247.6733 6629392.129 44049960.93 9017413.453 -3329413.362 7979262.601 5420633.383 6597266.233 1060910.612 Pyridoxamine 2559576.179 2246936.309 -2372242.497 -2372242.497 -2372242.497 -2372242.497 -47126.29729 1641152.187 1483926.949 1283455.442 -1581494.998 1541646.242 Pyridoxine 0 0 0 0 0 0 0 0 0 0 0 0 Quinaldic acid -668143.009 276092.9775 -389305.7521 50045.9086 -312316.2519 -668143.009 -445428.6727 -183179.8415 -283207.3758 -161898.3902 -445428.6727 -445428.6727 Riboflavin -528610.6666 -479058.2844 -485697.3871 -308973.7363 -411548.7584 -444577.8306 -184695.2476 -517858.5805 -148474.432 -163267.9085 -404149.7446 -393172.7322 S-Adenosylhomocysteine 0 0 0 0 0 0 0 0 0 0 0 0 S-Adenosylmethionine 0 0 0 0 0 0 0 0 0 0 0 0 Salsolinol -365658.9282 -69955.68101 -321031.364 -361741.7116 -233930.6708 -311962.6657 296943.4425 -143586.5377 -198396.7992 -263479.9813 -200546.6972 -263479.9813 Sarcosine 79785047.62 76519446.08 88614593.16 76738897.11 85657449.37 87369539.24 54417800.07 47672276.42 56945790.76 65702826.4 61942822.67 58723176.04 S-Carboxymethyl-cysteine -90450.05626 -44201.59026 -21914.4006 -404508.8073 -404508.8073 176356.459 258024.6459 22848.032 79920.99588 127891.1908 198898.0865 224071.3509 Selenocystamine 9625.819787 0 0 13674.71349 0 0 0 0 0 0 0 0 Serine -35704883.17 -35299935.27 -32708663.18 -38803643.83 -40984467.72 -32073562.95 -17514465 -28914797.12 -19529227.61 -12152591.7 -11815794.73 -14320905.01 Serotonin -20640.63422 -73619.05846 -50688.52056 -99676.79788 -19408.14684 -32866.21202 -74192.70058 -67021.74845 -29089.04991 11301.64455 9923.433793 -74192.70058 S-Hexyl-glutathione 0 0 0 0 0 0 0 0 0 0 0 0 Taurine 0 1822940.911 2067789.482 1990323.757 1528209.523 1482564.048 0 0 0 0 0 0 Theobromine 98661.1703 -72120.27451 -35496.62729 -72120.27451 44525.66846 -72120.27451 69599.36843 104773.6926 -23015.03184 167876.0983 -48080.18301 128302.7892 Theophylline 98661.1703 -72120.27451 -35496.62729 80043.9552 44525.66846 -50571.15994 13819.80864 104773.6926 1716.715478 167876.0983 -31201.11498 128302.7892 Thiamine 0 0 0 0 0 0 0 0 0 0 0 0 Thiourea 0 0 0 0 0 0 0 20766.61723 0 0 0 0 Threonine -425715792 -514666451.9 -319996556.1 -399014742.9 -420021515 -453762489.8 -234961884 -378667069.1 -218362553.8 -124777982.4 -211489000.7 -240822813 Thymine 328113.9284 1122218.631 0 1117177.727 554336.2069 0 1382087.452 418461.8476 2334720.895 2697538.897 242969.7124 2330671.8 Thyrotropin releasing hormone 0 0 0 0 0 0 0 0 0 0 0 0 trans-4-Hydroxyproline 33905.92237 -18389.64424 1090.893611 -19895.21963 -19895.21963 -9638.593064 -10756.82961 -851.0192629 67227.53381 -11075.34526 -11660.43477 12570.7 Trigonelline -1748655.042 -1654522.924 -2222082.828 -1832329.303 -2157599.709 -1960499.653 -2369780.898 -2369780.898 -1328827.709 3831798.296 7867982.005 4175528.501 Tryptamine -122622.8058 -97385.07771 -92101.40267 -5239.095475 -89363.20876 -34221.50466 -63807.53648 -61265.21219 -81748.5372 -81748.5372 -64926.6263 65831.42025 Tryptophan -168767957.4 -181884144.8 -153055914.6 -183310075.1 -191339425.6 -189826874.5 -93528725.9 -183170778.9 -100824503.6 -82307267.59 -109218962.7 -97955866.27 Tryptophanol -334064.6667 -484534.5803 -367768.9366 -208229.1093 -335724.4507 -334019.0113 -134307.4048 -269964.287 -136745.9193 -154966.0376 -323023.0535 -188559.2681 Tyramine 295453.7815 -160891.9937 -160891.9937 240444.8945 118599.3391 348050.8239 43760.63598 -107261.3291 260184.83 344252.52 -107261.3291 11860.61672 Tyrosine -31350806.09 -38250939.76 -26298109 -34959684.5 -30392182.35 -39427675.15 -19149337.36 -35217307.33 -20625126.17 -15403875.71 -17012594.42 -24068595.5 UDP-N-acetylgalactosamine 0 0 0 0 0 0 0 0 0 0 0 0 Urea 0 0 0 0 0 0 0 0 0 0 0 0 Valine -517714736.3 -610500592.1 -435929885.6 -536545227.4 -685164723.2 -619089295.7 -284100437.9 -641084284 -270667381.2 -270233240 -329898193.7 -348806247.2 Xanthine 0 0 0 0 0 0 0 0 0 0 0 0 Xanthurenic acid 0 0 0 0 0 0 0 0 0 0 0 0 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 1-Methyladenosine 11.3 282.11968 27476 C02494 Positive 1-Methylhistidine 9.72 170.0924 92105 C01152 Positive 2,6-Diaminopimelic acid 11.8 191.10263 99290 C00666 Positive 2,6-Dihydroxypyridine 5.12 112.0393 69371 C03056 Positive 2-Amino-2-deoxy-D-mannose 7.81 180.08665 440049 C03570 Positive 2-Aminophenol 3 110.06004 5801 C01987 Positive 2-Hydroxyphenethylamine 5.61 138.09134 1000 C02735 Positive 2-Hydroxypyridine 3.4 96.04439 8871 C02502 Positive 3,5-Diiodo-L-tyrosine 8.36 433.87446 9305 C01060 Positive 3,5-Diiodothyronine 3.45 525.90067 123675 0 Positive 3-Aminoisobutanoic acid 8.5 104.07061 64956 C05145 Positive 3-Dehydroxycarnitine 7.16 146.11756 134 C01181 Positive 3-Hydroxy-3-methylglutaryl-CoA 9.51 912.16474 439218 C00356 Positive 3-Hydroxyanthranilic acid 6.61 154.04987 86 C00632 Positive 3-Methoxytyramine 8.03 168.10191 1669 C05587 Positive 3-Methyladenine 4.8 150.07742 135398661 C00913 Positive 3-Methylbut-2-enoyl-CoA 6.08 850.16435 9549326 C03069 Positive 3-Methylhistamine 7.5 126.10257 69520 0 Positive 3-Methylhistidine 6.6 170.0924 64969 C01152 Positive 4a-Carbinolamine tetrahydrobiopterin 6.5 240.10912 119055 C02953 Positive 4-Acetamidobutanoic acid 4.7 146.08117 18189 C02946 Positive 4-Guanidinobutanoic acid 8.1 146.0924 500 C01035 Positive 4-Hydroxyphenylglycine 8.28 168.06552 36143 C03493 Positive 5-Amino-levulinic acid 7.66 132.06552 137 C00430 Positive 5-Aminopentanoic acid 8.71 118.08626 138 C00431 Positive 5-Hydroxylysine 11.68 163.10772 4433 C16741 Positive 5-Hydroxy-tryptophan 7.97 221.09207 439280 C00643 Positive 5-Methylcytosine 4.66 126.06619 65040 C02376 Positive 5'-Methylthioadenosine 3.3 298.09684 439176 C00170 Positive 6-Hydroxydopamine 7.42 170.08117 4624 0 Positive 6-Methylthiopurine 2.89 167.03859 5778 C16614 Positive 6R-THF 13.02 446.17826 135415876 C00101 Positive Acetylcholine 7 147.12538 187 C01996 Positive Acetyl-CoA 8.1 810.13305 444493 C00024 Positive Adenine 4.6 136.06177 190 C00147 Positive Agmatine 7.24 229.0965 199 C00179 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 Aminoisobutyric acid 7.45 104.07061 6119 C03665 Positive Anserine 7.4 241.12952 112072 C01262 Positive Arginine 12.3 175.11895 6322 C00062 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 Bilirubin 2.25 585.27076 5280352 C00486 Positive Biliverdin 2.35 583.25511 5353439 C00500 Positive Biotin 4.5 245.09544 171548 C00120 Positive Caffeine 2.51 195.08765 2519 C07481 Positive CAR 12:0 2.37 345.28736 168381 0 Positive CAR 16:0 2.35 401.34996 11953816 C02990 Positive CAR 2:0 5.5 204.12303 7045767 C02571 Positive CAR DC5:0 7.17 276.14416 71317118 0 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 Ciliatine 9.82 126.03146 339 C03557 Positive Cinnamaldehyde 2.2 133.06479 637511 C00903 Positive cis-4-Hydroxy-D-proline 7.6 132.06552 440014 C03440 Positive Citrulline 8.6 176.10297 9750 C00327 Positive Coenzyme A 7.75 768.12248 87642 C00010 Positive Creatine 8 132.07675 586 C00300 Positive Creatinine 4.7 114.06619 588 C00791 Positive Cys-Gly 9.15 179.04849 439498 C01419 Positive Cystathionine 9.5 223.0747 439258 C02291 Positive Cysteic acid 9.84 170.01177 25701 C00506 Positive Cystine 9 241.03112 67678 C00491 Positive Cytidine 6.13 244.0928 6253 C00475 Positive Cytochrome C 15.47 885.28734 439171 C00524 Positive Cytosine 5.45 112.05054 597 C00380 Positive D-Alanine 7.9 90.05496 71080 C00133 Positive Dethiobiotin 4.6 215.13902 445027 C01909 Positive Diethanolamine 7.5 106.08626 8113 C06772 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 Galactosamine 8.21 180.08665 3034366 0 Positive Glucosamine 7.88 180.08665 439213 C00329 Positive Glucosamine 6-sulfate 10.12 260.04346 72361 C04132 Positive Glucosaminic acid 9.97 196.08156 73563 C03752 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 Glycochenodeoxycholic acid 2.4 450.3214 12544 C05466 Positive Glycocholic acid 2.4 466.31631 10140 C01921 Positive Guanidoacetic acid 8.5 118.0611 763 C00581 Positive Guanine 6.5 152.05669 135398634 C00242 Positive Hippuric acid 2.75 180.06552 464 C01586 Positive Histamine 11.65 112.08692 774 C00388 Positive Histidine 11.66 156.07675 6274 C00135 Positive Homocysteine 9.38 136.04268 91552 C00155 Positive Homocystine 9.39 269.06242 10010 C01817 Positive Homoserine 7.7 120.06552 12647 C00263 Positive Hydroquinone 3.89 111.04406 785 C00530 Positive Hydroxykynurenine 6.99 225.08698 89 C02794 Positive Hypotaurine 8.15 110.02703 107812 C00519 Positive Hypoxanthine 5.21 137.04579 135398638 C00262 Positive Indole-3-methyl acetate 2.4 190.08626 74706 0 Positive Inosine 5.59 269.08805 135398641 C00294 Positive Isoleucine 5.5 132.10191 6306 C00407 Positive Kynurenic acid 3.37 190.04987 3845 C01717 Positive Kynurenine 5.4 209.09207 161166 C00328 Positive Leucine 5.3 132.10191 6106 C00123 Positive L-Histidinol 9.77 142.09749 165271 C00860 Positive L-Homocysteine thiolactone 3.05 118.03211 134505 0 Positive Lipoamide 2.5 206.06678 863 C00248 Positive Lumichrome 2.8 243.08765 5326566 C01727 Positive Lysine 11.9 147.1128 5962 C00047 Positive Maleimide 16.26 98.02365 10935 C07272 Positive Melanin 14.88 319.07133 6325610 C05606 Positive Melatonin 2.5 233.12845 896 C01598 Positive Methionine 5.7 150.05833 6137 C00073 Positive Methionine sulfoximine 8.1 181.06414 16118 C03510 Positive Methyl vanillate 2.6 183.06519 19844 0 Positive Methylguanidine 16 74.07127 10111 C02294 Positive N(2)-Acetyllysine 8 189.12337 192590 C12989 Positive N,N-Dimethyl-1,4-phenylenediamine 2.56 137.10732 7472 C04203 Positive N6-Isopentenyladenine 2.68 204.12437 92180 C04083 Positive N-6-Trimethyllysine 10.8 189.15975 440120 C03793 Positive NAADP 11.28 745.06674 583440 C00857 Positive N-Acetylasparagine 6.2 175.07133 99715 0 Positive N-Acetyl-beta-glucosaminylamine 8.01 221.1132 439454 C01239 Positive N-Acetyl-D-galactosamine 6.02 222.09721 35717 C01074 Positive N-Acetyl-D-glucosamine 6.34 222.09721 439174 C00140 Positive N-Acetyl-mannosamine 6.54 222.09721 439281 C00645 Positive N-Acetylneuraminic acid 7.5 310.11326 3568 C00270 Positive N-Acetylserotonin 2.86 219.1128 903 C00978 Positive N-Acetyl-tryptophan 3.2 247.10772 700653 0 Positive NAD+ 8 664.1164 5893 C00003 Positive NADP+ 10 744.08273 5886 C00006 Positive NADPH 10 746.09838 5884 C00005 Positive N-Ethyl-5-methyl-2-(1-methylethyl)-cyclohexanecarboxamide 2.35 212.20089 62907 0 Positive N-Formylglycine 6.15 104.03422 75606 0 Positive Niacinamide 3.33 123.05529 936 C00153 Positive Nicotinamide ribotide 8.7 335.06388 14180 C00455 Positive Nicotinic acid 4.14 124.0393 938 C00253 Positive Nitrotyrosine 8.8 227.06625 65124 0 Positive N-Methylalanine 6.23 104.07061 5288725 C02721 Positive Norleucine 5.25 132.10191 21236 C01933 Positive Normetanephrine 7.1 184.09682 688100 C05589 Positive Norvaline 5.7 118.08626 439575 C01799 Positive Octopamine 7.73 154.08626 440266 C04227 Positive Ophthalmic acid 7.5 290.13466 7018721 C21016 Positive Ornithine 11 133.09715 6262 C00077 Positive o-Succinylhomoserine 7.95 220.08156 439406 C01118  Positive Oxidized glutathione 10.5 613.15924 65359 C00127 Positive Pantolactone 9.45 131.07027 58719317 0 Positive Pantothenic acid 4.5 220.11795 6613 C00864 Positive Paraxanthine 2.75 181.072 4687 C13747 Positive PC 10:0/10:0 2.23 566.38163 16219892 0 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 Pterin 5.73 164.05669 135398660 C00715 Positive Purine 4 121.05087 1044 C15587 Positive Pyridoxal 4 168.06552 1050 C00250 Positive Pyridoxamine 5.2 169.09715 1052 C00534 Positive Pyridoxine 4.3 170.08117 1054 C00314 Positive Quinaldic acid 4.1 174.05496 7124 C06325 Positive Riboflavin 4 377.14556 493570 C00255 Positive S-Adenosylhomocysteine 7 385.12886 439155 C00021 Positive S-Adenosylmethionine 8.4 400.15234 34756 C00019 Positive Salsolinol 10.15 180.10191 91588 C09642 Positive Sarcosine 7.97 90.05496 1088 C00213 Positive S-Carboxymethyl-cysteine 8.89 180.03251 1080 C03727 Positive Selenocystamine 11.86 248.94037 115119 0 Positive Serine 8.5 106.04987 5951 C00716 Positive Serotonin 12 177.10224 5202 C00780 Positive S-Hexyl-glutathione 7.77 392.18498 97536 C02886 Positive Taurine 8.1 126.02194 1123 C00245 Positive Theobromine 2.75 181.072 5429 C07480 Positive Theophylline 2.7 181.072 2153 C07130 Positive Thiamine 10 266.11958 1130 C00378 Positive Thiourea 5.29 77.0168 2723790 C14415 Positive Threonine 7.8 120.06552 6288 C00188 Positive Thymine 3.3 127.0502 1135 C00178 Positive Thyrotropin releasing hormone 3.95 363.17753 638678 C03958 Positive trans-4-Hydroxyproline 7.6 132.06552 5810 C01157 Positive Trigonelline 5.94 138.05496 5570 C01004 Positive Tryptamine 10.28 161.10732 1150 C00398 Positive Tryptophan 5.9 205.09715 6305 C00078 Positive Tryptophanol 2.7 162.09134 10685 C00955 Positive Tyramine 9.1 138.09134 5610 C00483 Positive Tyrosine 6.65 182.08117 6057 C00082 Positive UDP-N-acetylgalactosamine 8.6 608.08885 1167 C00203 Positive Urea 5.35 61.03964 1176 C00086 Positive Valine 5.7 118.08626 6287 C00183 Positive Xanthine 6.7 153.0407 1188 C00385 Positive Xanthurenic acid 7 206.04478 5699 C02470 Positive METABOLITES_END #END