#METABOLOMICS WORKBENCH spinelli_lab_20251112_125321 DATATRACK_ID:6671 STUDY_ID:ST004393 ANALYSIS_ID:AN007341 PROJECT_ID:PR002783 VERSION 1 CREATED_ON November 20, 2025, 5:12 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 metabolites in human male FXS plasma vs TD controls ST:STUDY_SUMMARY Polar metabolites were measured and compared from plasma of human male with FXS ST:STUDY_SUMMARY (N=6) versus age-matched TD controls. 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 Human 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 - FXS02 Sample source:Homo Sapien Male Plasma | Genotype:FXS RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_FXS02.raw SUBJECT_SAMPLE_FACTORS - FXS03 Sample source:Homo Sapien Male Plasma | Genotype:FXS RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_FXS03.raw SUBJECT_SAMPLE_FACTORS - FXS04 Sample source:Homo Sapien Male Plasma | Genotype:FXS RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_FXS04.raw SUBJECT_SAMPLE_FACTORS - FXS05 Sample source:Homo Sapien Male Plasma | Genotype:FXS RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_FXS05.raw SUBJECT_SAMPLE_FACTORS - FXS06 Sample source:Homo Sapien Male Plasma | Genotype:FXS RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_FXS06.raw SUBJECT_SAMPLE_FACTORS - TD01 Sample source:Homo Sapien Male Plasma | Genotype:TD RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_TD01.raw SUBJECT_SAMPLE_FACTORS - TD02 Sample source:Homo Sapien Male Plasma | Genotype:TD RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_TD02.raw SUBJECT_SAMPLE_FACTORS - TD03 Sample source:Homo Sapien Male Plasma | Genotype:TD RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_TD03.raw SUBJECT_SAMPLE_FACTORS - TD04 Sample source:Homo Sapien Male Plasma | Genotype:TD RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_TD04.raw SUBJECT_SAMPLE_FACTORS - TD05 Sample source:Homo Sapien Male Plasma | Genotype:TD RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_TD05.raw SUBJECT_SAMPLE_FACTORS - TD06 Sample source:Homo Sapien Male Plasma | Genotype:TD RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_TD06.raw SUBJECT_SAMPLE_FACTORS - TD07 Sample source:Homo Sapien Male Plasma | Genotype:TD RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_TD07.raw #COLLECTION CO:COLLECTION_SUMMARY FXS plasma samples were collected at Rush University Medical Center and TD CO:COLLECTION_SUMMARY plasma samples collected at UMASS Chan Medical School. Fresh blood samples were CO:COLLECTION_SUMMARY collected in purple cap K2EDTA tubes and spun at 3000 RPM for 10 minutes at 4deg CO:COLLECTION_SUMMARY to separate the plasma. All participants or their legal guardians, as CO:COLLECTION_SUMMARY appropriate, signed informed consent to the study. CO:SAMPLE_TYPE Blood (plasma) #TREATMENT TR:TREATMENT_SUMMARY No special treatment. Tissue samples were collected from patient. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY For plasma, 10ul of sample was added to 90ul of 80% methanol and vortexed for SP:SAMPLEPREP_SUMMARY 10mins before spinning to collect the supernatant containing extracted SP:SAMPLEPREP_SUMMARY metabolites and vacuum dried. The extract was then resuspended in LC/MS grade SP:SAMPLEPREP_SUMMARY water. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Merck SeQuant ZIC-HILIC (150 x 2.1mm,5um) CH:SOLVENT_A 100% water; 0.1% ammonium hydroxide; 20mM ammonium carbonate CH:SOLVENT_B 100% acetonitrile CH:FLOW_GRADIENT 20 min, 80% - 20% B; 0.5 min, 20% - 80% B; 7.5min, 80% B CH:FLOW_RATE 0.15ml/min CH:COLUMN_TEMPERATURE 25 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Plus Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS The mass spectrometer was set to full scan (70-1000 m/z), with the spray voltage MS:MS_COMMENTS set to 4.0 kV, heated capillary to 350°C, and the HESI probe at 30 °C. The MS:MS_COMMENTS sheath gas flow was set at 10 units, auxiliary gas at 1 units, and sweep gas MS:MS_COMMENTS flow at 1 unit. The resolution of scan was set to 70,000, AGC target to 1x106, MS:MS_COMMENTS and maximum injection time at 20 msec. Data acquired by Thermo Fisher's Xcalibur MS:MS_COMMENTS software and analyzed by their Tracefinder software. The raw files provided MS:MS_COMMENTS contain data from both positive and negative ion mode. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples FXS02 FXS03 FXS04 FXS05 FXS06 TD01 TD02 TD03 TD04 TD05 TD06 TD07 Factors Sample source:Homo Sapien Male Plasma | Genotype:FXS Sample source:Homo Sapien Male Plasma | Genotype:FXS Sample source:Homo Sapien Male Plasma | Genotype:FXS Sample source:Homo Sapien Male Plasma | Genotype:FXS Sample source:Homo Sapien Male Plasma | Genotype:FXS Sample source:Homo Sapien Male Plasma | Genotype:TD Sample source:Homo Sapien Male Plasma | Genotype:TD Sample source:Homo Sapien Male Plasma | Genotype:TD Sample source:Homo Sapien Male Plasma | Genotype:TD Sample source:Homo Sapien Male Plasma | Genotype:TD Sample source:Homo Sapien Male Plasma | Genotype:TD Sample source:Homo Sapien Male Plasma | Genotype:TD 1-Methyladenosine 6936700.953 7942980.167 7048737.303 7873864.423 7255848.665 7268545.168 6684642.127 5409385.51 5979766.313 6215217.712 8709680.205 7640581.643 N-Acetyl-beta-glucosaminylamine 0 0 14921.11579 0 13171.87808 26202.04624 51798.57635 46821.90209 29454.37147 157485.055 65281.11473 177226.256 Aminoisobutyric acid 45384013.6 68664429.25 89771575.93 98760813.94 65428689.14 71382985.02 71567107.67 64673556.07 91061807.79 79615920.86 105947083.6 65235769.02 3-Methylhistidine 47460201.89 57267622.01 43171951.55 90693665.69 51386184.93 69385683.35 48891153.36 55176783.91 81382942.45 86607039.69 84502404 60796213.88 4-Guanidinobutanoic acid 1284739.591 1219790.672 1079554.852 3839880.596 903439.3433 2269770.58 2838425.994 2308651.91 1844694.332 1017275.786 2980172.669 4224095.604 Allothreonine 33789030.64 23410777.15 42667154.35 56471616.56 30143561.5 48250955.12 50392483.65 41976332 34542287.99 61958522.2 49405311.31 38287305.94 Arginine 45233445.11 49263191.19 49581352.51 91967715.92 68560912.52 177078567 85042989.65 158440782.1 130440187.1 159735173.8 135029817.3 168039931 Asparagine 8508816.058 7290591.218 9460389.865 17397684.64 6860919.839 13697260.49 11260849.78 11511090 7427272.818 9401827.635 9291786.445 10174011.35 Betaine 2939181355 2072638032 4267474895 4874021534 2993632519 3266516581 4474926886 3117550345 2483086099 3267116981 5284683156 4787774220 Bilirubin 106779239.2 18586880.29 12376312.23 26441435.95 35296453.73 14414407.07 13096661.62 39685602.75 25328031.18 37284645.88 33317207.89 16005660.13 Biliverdin 3266569.618 499356.404 263703.2926 1087299.471 1403313.907 524883.9979 652500.8731 1594480.524 1101163.016 1501414.86 1550828.683 732757.9585 Caffeine 0 0 0 990741.4879 31791229.26 5737442.966 108683312.5 4088127.399 6714062.077 1440222.775 40530893.89 31012624.41 Citrulline 47678334.66 25570981.03 39435795.27 55530408.86 42705687.51 55358138.17 55695292.65 36853537.61 25941150 70106887.87 53599023.97 56240334.19 Creatine 1464169166 2197331567 2889322073 3380151999 1728073733 1570901868 653582394.7 1812982004 1118556949 938174344.6 423913136.9 455182764 Creatinine 3211767727 3502824457 2135504134 3469955453 3418438697 3272145309 3030089749 2880790633 3280286846 3192750904 3275828744 3199093167 Cystine 7418987.512 13189207.58 9416158.564 11697058.69 12091116.97 18158395.66 19459434.75 12599450.7 17859698.19 17648813.68 15939352.61 17949050.65 Cytosine 1488465.754 1363182.964 1385081.926 2101736.961 1508341.936 1408493.218 874571.1019 1422676.355 993626.1776 1671061.096 1252535.155 1746359.56 Alanine 64070783.4 95798429.62 94398920.53 133886831.6 74736760.46 81658576.17 85051733.99 70475940.27 68272637.14 78743878.93 54910531.9 69933332.4 D-Ornithine 7817524.012 10008129.5 10971015.7 20688470.23 7695861.458 12985266.12 13000946.64 9703920.799 7225646.951 11841110.73 11221428.42 14335517.47 3-Dehydroxycarnitine 65062872.28 50558450.44 52776909.01 94034069.65 71619882.21 69024464.65 61107857.57 68208803.3 88930109.35 68491236.8 112401402.2 72094020.12 Diethanolamine 14136312.97 11374046.93 11353775.77 16807925.88 14793332.6 13505755.84 18665363.3 13494895.66 10588404.86 11957876.91 13151201.62 12266815.36 4a-Carbinolamine tetrahydrobiopterin 20000491.43 17828083.87 14433724.55 15488278.84 15044239.85 16114725.97 17636878.31 13285537.29 14402552.35 15097988.58 18480672.87 14970081.74 Glutamine 568603040.6 604117031.1 691681445.3 919857208.6 715299170.1 848090264.9 1016348551 790006705.7 600056161.8 773409641.9 850978069.5 973443587.7 CAR DC5:0 2036091.998 2120688.887 3451012.625 5075839.216 4647971.726 3493206.7 5091044.038 3351671.211 3084479.62 2782320.784 8331193.847 3613718.667 Glycine 1629423.542 1104795.972 1263164.572 2143926.703 1588462.163 1238179.129 1475675.992 1526230.254 759207.0935 1233081.095 1249748.384 1159966.098 Glycochenodeoxycholic acid 1025058.003 755746.1896 312034.0542 6364021.621 3709133.35 3211227.243 1509766.624 3588073.388 5326711.347 1216279.236 1457312.509 3660461.959 Guanidoacetic acid 18050564.33 13282722.1 13328715.8 34733521.17 24381784.81 18177550.66 25703334.29 18366612.8 13212801.31 21776154.54 16082826.04 19661371.65 Histidine 106575279.3 148212551.9 142165538 250837267 159547169.5 298193173.7 252211464.1 224116531.5 197289609.2 363318683.7 280771095.4 347480741.3 Homoserine 33789030.64 23410777.15 42667154.35 56471616.56 30143561.5 48643388.65 50392483.65 41976332 34542287.99 61958522.2 49405311.31 38287305.94 Hypoxanthine 9361937.687 84723007.35 26265908.02 51610865.85 69184909.02 39552182.24 39148128.22 25678302.06 30059065.97 22697197.52 8524881.375 45188639.02 Tryptophanol 1820918.83 3223596.436 1694164.785 2630196.419 1876992.859 4167054.417 2574666.072 1594578.425 2978305.251 3071080.232 2358771.462 3720710.3 Inosine 46902.89725 0 0 0 49336.32122 188668.7392 54603.29579 278316.1152 76349.50219 32999.31104 113462.4375 158528.7292 Isoleucine 101798108.9 222650544.7 109598500.5 255249147.2 100134668.4 326349454.4 146100615.8 185086991.7 157313324.8 339214762.5 121686419.1 128685936.3 Kynurenine 3226473.427 5010466.251 5207267.339 5815500.441 3915227.113 5057657.303 4482207.911 4345200.179 4333395.976 7839911.651 5638303.253 5169816.322 Carnitine 2954870413 3373905008 3636593549 4533819149 3689275329 3980194757 3709454234 2746796331 3971882928 3979691699 3211759759 3037766452 Ornithine 7817524.012 10008129.5 10971015.7 20688470.23 7695861.458 12985266.12 13000946.64 9703920.799 7225646.951 11841110.73 11221428.42 14335517.47 Leucine 143278323.8 255768713.6 167454342.8 306143548.1 126540409.5 353637567.3 195341252.9 236625785.4 197073020.1 441632234.7 157478990.8 169987324.8 Lysine 28360282.25 39632654.21 36059974.76 45509995.77 30692021.06 72350216.72 28800196.11 53390294.32 39643080.55 115822907.2 44617765.45 48824171.69 Methionine 43838490.22 74227209.96 45696520.7 109793633.9 38375246.63 112635541.1 59700497.24 77260863.04 53705149.09 84856718.5 61608353.17 55699051.78 N6-Isopentenyladenine 2641336.637 2804998.847 1829362.215 3096695.996 2279412.573 4134093.157 1562997.866 1073375.976 1363426.003 4197240.078 3621695.527 2583618.883 N-Acetylneuraminic acid 42725.06716 316330.8509 112417.1647 57101.2873 210402.6525 178889.8271 218022.7645 117065.028 162266.3343 155991.978 182573.9388 214671.4816 N-Acetyl-tryptophan 1827890.8 3110034.867 640715.4899 2730446.479 1058571.234 552727.1222 601498.8897 582204.2035 841580.0677 957596.7679 1174204.839 739311.8557 N-Methylalanine 45996267.52 68664429.25 89809255.3 98760813.94 65135136.26 70646550.66 71190439.43 63943871.35 90933650.24 79596821.56 106063930.2 65217789.35 Dimethylarginine 8761714.288 12926888.57 11105517.35 17998320.51 11610885.52 15654586.24 11753182.17 11962914.44 14294880.75 18395750.75 19880026.07 23195789.96 N-6-Trimethyllysine 4159759.86 4691969.679 5221088.562 6973223.481 3803861.263 5974764.79 5434893.975 4727390.574 5679798.549 9500459.07 7090913.622 8704319.253 Niacinamide 7986365.634 10827623.99 10035807.87 8949769.416 11679661.53 16950607.51 19620963.71 14961206.04 16031703.21 14655914.36 16183667.46 12092617.5 Phosphoethanolamine 41080.69909 116442.0089 248400.5045 245132.1439 56450.54889 189891.7533 411643.4141 365758.1183 221443.7068 393435.1865 400091.9373 267145.6876 Pantothenic acid 9064799.711 13513045.35 4074657.809 3945852.025 3815740.831 4176381.621 10293407.43 3287995.763 3290286.155 4963804.518 3886385.233 4334529.836 Paraxanthine 0 29096.44392 13638.11731 2205394.123 11656899.41 6290859.583 34802031.27 11019132.88 9585672.635 5235350.419 34433958.42 25470090.9 Phenylalanine 116262018.8 200970531.7 172150893.8 243659217.7 146092781.7 235959391.1 190244161.4 193407703.2 167432251.8 156782803.6 162712109.4 188977103.6 Choline phosphate 6722315.105 3156964.51 8847639.614 6158174.179 8099636.863 11176558.54 10429042.21 10541324.62 8062114.425 10801206.3 9564805.951 7062745.585 Proline 1205299214 1858251827 2062494226 2934119764 1835336415 2248208253 2731205476 1705383607 1418422440 2101430303 3200975604 2015731625 S-Adenosylhomocysteine 42313.44119 40820.98301 37104.23073 40721.65597 36128.77547 70801.2771 0 22558.35753 32411.03719 0 27022.25941 0 Sarcosine 6788417.632 2369656.649 5942092.139 4204383.522 4273182.702 3562089.151 4415254.045 2949491.497 4198203.805 5376591.32 6284870.994 5756918.439 Serine 4489154.448 3232481.1 6144329.661 7577495.217 3371788.993 4290822.592 5352593.547 6358834.105 4694551.317 5897052.184 5457867.387 4176314.265 Taurine 11140473.74 12018972.34 15602274.52 12549748.59 13857859.22 15875119.02 22192274.95 21496823.57 14160840.74 16587284.72 20028872.7 12010094.88 Theobromine 0 29096.44392 13638.11731 2205394.123 11656899.41 6290859.583 34802031.27 11019132.88 9585672.635 5235350.419 34433958.42 25470090.9 Theophylline 0 29096.44392 13638.11731 2205394.123 11656899.41 6290859.583 34802031.27 11019132.88 9585672.635 5235350.419 34433958.42 25470090.9 Threonine 33789030.64 23410777.15 42667154.35 56471616.56 30143561.5 48643388.65 50392483.65 41976332 34542287.99 61958522.2 49405311.31 38287305.94 Trigonelline 0 0 0 0 0 0 0 0 722763.5572 94587906.04 2570893.887 360508.729 Tryptophan 69752850.81 99712998.41 98796694.06 122944603.7 77554539.62 141728914.1 90997449.89 111863974.2 93578034.79 159829079.8 78103902.82 109714859.3 Tyrosine 30874091.99 70340062.19 33109128.53 77893520.36 38767936.12 79838718.7 66611457.63 52733351.65 64082587.3 66135769.03 56222327.36 60938326.63 Valine 222840682.1 398136014.8 280572770.7 411139308.5 229297993.2 486389239.4 264296423.2 283593929.7 301412832.9 593355742.3 293002284 249842313.9 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention Index Quantified m/z PubChem ID KEGG ID Polarity 1-Methyladenosine 11.3 282.1197 27476 C02494 Positive N-Acetyl-beta-glucosaminylamine 8.01 221.1132 439454 C01239 Positive Aminoisobutyric acid 8.4 104.0706 6119 C03665 Positive 3-Methylhistidine 6.6 170.0924 64969 C01152 Positive 4-Guanidinobutanoic acid 8.1 146.0924 500 C01035 Positive Allothreonine 7.7 120.0655 99289 C05519 Positive Arginine 13 175.119 6322 C00062 Positive Asparagine 8.26 133.0608 6267 C00152 Positive Betaine 5.6 118.0863 247 C00719 Positive Bilirubin 2.25 585.2708 5280352 C00486 Positive Biliverdin 2.35 583.2551 5353439 C00500 Positive Caffeine 2.51 195.0877 2519 C07481 Positive Citrulline 8.6 176.103 9750 C00327 Positive Creatine 8 132.0768 586 C00300 Positive Creatinine 4.7 114.0662 588 C00791 Positive Cystine 9.3 241.0311 67678 C00491 Positive Cytosine 6 112.0505 597 C00380 Positive Alanine 7.9 90.055 5950 C00041 Positive D-Ornithine 11.5 133.0972 71082 C00515 Positive 3-Dehydroxycarnitine 7.16 146.1176 134 C01181 Positive Diethanolamine 7.9 106.0863 8113 C06772 Positive 4a-Carbinolamine tetrahydrobiopterin 6.5 240.1091 119055 C02953 Positive Glutamine 8.1 147.0764 5961 C00064 Positive CAR DC5:0 7.17 276.1442 71317118 0 Positive Glycine 8.5 76.0393 750 C00037 Positive Glycochenodeoxycholic acid 2.4 450.3214 12544 C05466 Positive Guanidoacetic acid 8.5 118.0611 763 C00581 Positive Histidine 11.66 156.0768 6274 C00135 Positive Homoserine 7.7 120.0655 12647 C00263 Positive Hypoxanthine 5.21 137.0458 135398638 C00262 Positive Tryptophanol 2 162.0913 10685 C00955 Positive Inosine 5.59 269.0881 135398641 C00294 Positive Isoleucine 5.5 132.1019 6306 C00407 Positive Kynurenine 5.4 209.0921 161166 C00328 Positive Carnitine 7 162.1125 10917 C00318 Positive Ornithine 11.5 133.0972 6262 C01602 Positive Leucine 5.3 132.1019 6106 C00123 Positive Lysine 12.6 147.1128 5962 C00047 Positive Methionine 5.7 150.0583 6137 C00073 Positive N6-Isopentenyladenine 2.68 204.1244 92180 C04083 Positive N-Acetylneuraminic acid 7.5 310.1133 3568 C00270 Positive N-Acetyl-tryptophan 3.2 247.1077 700653 0 Positive N-Methylalanine 6.23 104.0706 5288725 C02721 Positive Dimethylarginine 10.6 203.1503 123831 C03626 Positive N-6-Trimethyllysine 11.3 189.1598 440120 C03793 Positive Niacinamide 3.33 123.0553 936 C00153 Positive Phosphoethanolamine 9.3 142.0264 1015 C00346 Positive Pantothenic acid 4.5 220.118 6613 C00864 Positive Paraxanthine 2.75 181.072 4687 C13747 Positive Phenylalanine 4.87 166.0863 6140 C00079 Positive Choline phosphate 8.5 184.0733 1014 C00588 Positive Proline 6.76 116.0706 145742 C00148 Positive S-Adenosylhomocysteine 7 385.1289 439155 C00021 Positive Sarcosine 7.97 90.055 1088 C00213 Positive Serine 8.5 106.0499 5951 C00716 Positive Taurine 8.1 126.0219 1123 C00245 Positive Theobromine 2.75 181.072 5429 C07480 Positive Theophylline 2.7 181.072 2153 C07130 Positive Threonine 7.8 120.0655 6288 C00188 Positive Trigonelline 5.94 138.055 5570 C01004 Positive Tryptophan 5.9 205.0972 6305 C00078 Positive Tyrosine 6.65 182.0812 6057 C00082 Positive Valine 5.7 118.0863 6287 C00183 Positive METABOLITES_END #END