#METABOLOMICS WORKBENCH renpingl_20240503_210421 DATATRACK_ID:4814 STUDY_ID:ST003253 ANALYSIS_ID:AN005330 PROJECT_ID:PR002019 VERSION 1 CREATED_ON June 11, 2024, 12:41 pm #PROJECT PR:PROJECT_TITLE 4-diet multi-organ and multi-omic crosstalk PR:PROJECT_TYPE Targeted MS quantitative analysis PR:PROJECT_SUMMARY Presently, dietary patterns have undergone significant shifts, and understanding PR:PROJECT_SUMMARY the intricate interplay between diet, particularly high fat and high sucrose PR:PROJECT_SUMMARY diets, the gut microbiome, and cardiometabolic health has become paramount. PR:PROJECT_SUMMARY These dietary patterns have been consistently associated with heightened PR:PROJECT_SUMMARY cardiometabolic risk factors including obesity, insulin resistance, PR:PROJECT_SUMMARY dyslipidemia, and hypertension. High-fat diets, in particular, contribute to PR:PROJECT_SUMMARY increased adiposity and ectopic fat deposition, exacerbating systemic PR:PROJECT_SUMMARY inflammation and oxidative stress, thereby promoting the development of PR:PROJECT_SUMMARY metabolic dysfunction. Similarly, high sucrose diets have been implicated in the PR:PROJECT_SUMMARY dysregulation of glucose homeostasis, leading to insulin resistance and PR:PROJECT_SUMMARY hyperglycemia, key hallmarks of cardiometabolic diseases such as type 2 diabetes PR:PROJECT_SUMMARY mellitus. Amidst this, the exploration of multi-omic profiles alongside the gut PR:PROJECT_SUMMARY microbial landscape has emerged as a pivotal avenue for unraveling the PR:PROJECT_SUMMARY complexities of cardiometabolic health dynamics affected by the effects of PR:PROJECT_SUMMARY high-fat and high-sucrose diets. The approach of using a multi-omic comparison PR:PROJECT_SUMMARY between organs offers a comprehensive lens through which the intricate molecular PR:PROJECT_SUMMARY signatures underlying the impact of dietary compositions, particularly high fat PR:PROJECT_SUMMARY and high sucrose, on metabolic health, can be examined. PR:INSTITUTE University of Sydney PR:DEPARTMENT School of Medical Sciences PR:LABORATORY Cardiometabolic Disease PR:LAST_NAME Liu PR:FIRST_NAME Renping PR:ADDRESS The Hub, Charles Perkins Centre, D17, The University of Sydney, NSW, 2006 PR:EMAIL renping.liu@sydney.edu.au PR:PHONE +61432953638 #STUDY ST:STUDY_TITLE Metabolomics studies on mouse liver samples on a Western diet ST:STUDY_SUMMARY Targeted metabolomics was performed using liquid chromatography-tandem mass ST:STUDY_SUMMARY spectrometry (LC-MS/MS).to measure polar metabolites in both positive and ST:STUDY_SUMMARY negative ionization mode on cardiac mice tissue acquired after a 30 week dietary ST:STUDY_SUMMARY intervention. ST:INSTITUTE University of Sydney ST:DEPARTMENT School of Medical Sciences ST:LABORATORY Cardiometabolic Disease ST:LAST_NAME Liu ST:FIRST_NAME Renping ST:ADDRESS Charles Perkins Centre ST:EMAIL renping.liu@sydney.edu.au ST:PHONE +61432953638 ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 35 ST:NUM_MALES 35 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN C57BL/6J SU:AGE_OR_AGE_RANGE 6 weeks old SU:GENDER Male SU:ANIMAL_ANIMAL_SUPPLIER Australian Resource Centre SU:ANIMAL_HOUSING 3 per cage SU:ANIMAL_LIGHT_CYCLE 12-hour light-dark cycle #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 - C59.1 Sample source:liver tissue | Diet:chow RAW_FILE_NAME(Raw file name)=C59.1_liver.mzML SUBJECT_SAMPLE_FACTORS - C59.2 Sample source:liver tissue | Diet:chow RAW_FILE_NAME(Raw file name)=C59.2_liver.mzML SUBJECT_SAMPLE_FACTORS - C61.1 Sample source:liver tissue | Diet:chow RAW_FILE_NAME(Raw file name)=C61.1_liver.mzML SUBJECT_SAMPLE_FACTORS - C61.2 Sample source:liver tissue | Diet:chow RAW_FILE_NAME(Raw file name)=C61.2_liver.mzML SUBJECT_SAMPLE_FACTORS - C61.3 Sample source:liver tissue | Diet:chow RAW_FILE_NAME(Raw file name)=C61.3_liver.mzML SUBJECT_SAMPLE_FACTORS - C62.1 Sample source:liver tissue | Diet:chow RAW_FILE_NAME(Raw file name)=C62.1_liver.mzML SUBJECT_SAMPLE_FACTORS - C62.2 Sample source:liver tissue | Diet:chow RAW_FILE_NAME(Raw file name)=C62.2_liver.mzML SUBJECT_SAMPLE_FACTORS - C62.3 Sample source:liver tissue | Diet:chow RAW_FILE_NAME(Raw file name)=C62.3_liver.mzML SUBJECT_SAMPLE_FACTORS - HF58.1 Sample source:liver tissue | Diet:hfd RAW_FILE_NAME(Raw file name)=HF58.1_liver.mzML SUBJECT_SAMPLE_FACTORS - HF58.2 Sample source:liver tissue | Diet:hfd RAW_FILE_NAME(Raw file name)=HF58.2_liver.mzML SUBJECT_SAMPLE_FACTORS - HF65.1 Sample source:liver tissue | Diet:hfd RAW_FILE_NAME(Raw file name)=HF65.1_liver.mzML SUBJECT_SAMPLE_FACTORS - HF65.2 Sample source:liver tissue | Diet:hfd RAW_FILE_NAME(Raw file name)=HF65.2_liver.mzML SUBJECT_SAMPLE_FACTORS - HF65.3 Sample source:liver tissue | Diet:hfd RAW_FILE_NAME(Raw file name)=HF65.3_liver.mzML SUBJECT_SAMPLE_FACTORS - HF67.1 Sample source:liver tissue | Diet:hfd RAW_FILE_NAME(Raw file name)=HF67.1_liver.mzML SUBJECT_SAMPLE_FACTORS - HF67.2 Sample source:liver tissue | Diet:hfd RAW_FILE_NAME(Raw file name)=HF67.2_liver.mzML SUBJECT_SAMPLE_FACTORS - HF67.3 Sample source:liver tissue | Diet:hfd RAW_FILE_NAME(Raw file name)=HF67.3_liver.mzML SUBJECT_SAMPLE_FACTORS - HFHS56.1 Sample source:liver tissue | Diet:hfhsd RAW_FILE_NAME(Raw file name)=HFHS56.1_liver.mzML SUBJECT_SAMPLE_FACTORS - HFHS56.2 Sample source:liver tissue | Diet:hfhsd RAW_FILE_NAME(Raw file name)=HFHS56.2_liver.mzML SUBJECT_SAMPLE_FACTORS - HFHS57.1 Sample source:liver tissue | Diet:hfhsd RAW_FILE_NAME(Raw file name)=HFHS57.1_liver.mzML SUBJECT_SAMPLE_FACTORS - HFHS57.3 Sample source:liver tissue | Diet:hfhsd RAW_FILE_NAME(Raw file name)=HFHS57.3_liver.mzML SUBJECT_SAMPLE_FACTORS - HFHS66.1 Sample source:liver tissue | Diet:hfhsd RAW_FILE_NAME(Raw file name)=HFHS66.1_liver.mzML SUBJECT_SAMPLE_FACTORS - HFHS66.2 Sample source:liver tissue | Diet:hfhsd RAW_FILE_NAME(Raw file name)=HFHS66.2_liver.mzML SUBJECT_SAMPLE_FACTORS - HFHS66.3 Sample source:liver tissue | Diet:hfhsd RAW_FILE_NAME(Raw file name)=HFHS66.3_liver.mzML SUBJECT_SAMPLE_FACTORS - HS60.1 Sample source:liver tissue | Diet:hsd RAW_FILE_NAME(Raw file name)=HS60.1_liver.mzML SUBJECT_SAMPLE_FACTORS - HS60.2 Sample source:liver tissue | Diet:hsd RAW_FILE_NAME(Raw file name)=HS60.2_liver.mzML SUBJECT_SAMPLE_FACTORS - HS63.1 Sample source:liver tissue | Diet:hsd RAW_FILE_NAME(Raw file name)=HS63.1_liver.mzML SUBJECT_SAMPLE_FACTORS - HS63.2 Sample source:liver tissue | Diet:hsd RAW_FILE_NAME(Raw file name)=HS63.2_liver.mzML SUBJECT_SAMPLE_FACTORS - HS63.3 Sample source:liver tissue | Diet:hsd RAW_FILE_NAME(Raw file name)=HS63.3_liver.mzML SUBJECT_SAMPLE_FACTORS - HS64.1 Sample source:liver tissue | Diet:hsd RAW_FILE_NAME(Raw file name)=HS64.1_liver.mzML SUBJECT_SAMPLE_FACTORS - HS64.2 Sample source:liver tissue | Diet:hsd RAW_FILE_NAME(Raw file name)=HS64.2_liver.mzML SUBJECT_SAMPLE_FACTORS - HS64.3 Sample source:liver tissue | Diet:hsd RAW_FILE_NAME(Raw file name)=HS64.3_liver.mzML #COLLECTION CO:COLLECTION_SUMMARY Mouse liver samples were collected at the end of the experimental design (after CO:COLLECTION_SUMMARY 30-weeks on the diet) during the cull. These samples were immediately clamped CO:COLLECTION_SUMMARY with metal clamps and snap-frozen in liquid nitrogen and stored in -80 degrees CO:COLLECTION_SUMMARY Celsius until further analysis. This process was approved by the University of CO:COLLECTION_SUMMARY Sydney’s Ethics Committee (USYD # 2017/1294). CO:SAMPLE_TYPE Liver CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY 36 male C57BL/6J mice were allocated to four different diets (n = 7-8) TR:TREATMENT_SUMMARY consisting of a control diet (Chow), a high-sucrose diet (HSD), a high-fat diet TR:TREATMENT_SUMMARY (HFD), and a high-fat high-sucrose (western) diet (HFHSD) at 8 weeks of age. TR:TREATMENT_SUMMARY Mice had ad libitum access to their food and autoclaved water. One mouse was TR:TREATMENT_SUMMARY euthanised prior to the expected experimental endpoint due to the loss of body TR:TREATMENT_SUMMARY condition and was excluded from this study. 4 samples were not collected after TR:TREATMENT_SUMMARY euthanisation making the groups (n = 7-8) TR:TREATMENT Chow, HFD, HSD, HFHSD #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Approximately 50 mg of ground liver tissue was weighed into 2 mL Eppendorf tube SP:SAMPLEPREP_SUMMARY and subjected to a two-phase extraction protocol involving tissue, ice-cold SP:SAMPLEPREP_SUMMARY extraction medium (methanol:water, and chloroform). Samples were then SP:SAMPLEPREP_SUMMARY centrifuged at 14 000 x g at 4 °C for 25 min. The aqueous layer was transferred SP:SAMPLEPREP_SUMMARY into a new microfuge tube and reconstituted in the acetonitrile/methanol/formic SP:SAMPLEPREP_SUMMARY acid (75:25:0.2; v/v/v, HPLC grade; Thermo Fisher Scientific) for the HILIC SP:SAMPLEPREP_SUMMARY analysis, and acetonitrile/methanol (25:25; v/v/v, HPLC grade) for the AMIDE and SP:SAMPLEPREP_SUMMARY NAD analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Chromatographic method to detect analytes such as amino acids, endocannabinoids, CH:CHROMATOGRAPHY_SUMMARY fatty acid β-oxidation intermediates, gut-derived metabolites, nucleotides, CH:CHROMATOGRAPHY_SUMMARY neurotransmitters, cofactors and vitamins. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 1260 CH:COLUMN_NAME Waters Atlantis T3 (150 x 4.6mm,5um) CH:SOLVENT_A 100% water; 0.1% formic acid; 10 mM ammonium formate (pH ~2.5) CH:SOLVENT_B 100% acetonitrile; 0.1% formic acid CH:FLOW_GRADIENT The LC gradient program begins with an initial condition of 5% solvent A and 95% CH:FLOW_GRADIENT solvent B, with a flow rate of 0.25 mL/min, which is held for 0.5 minutes to CH:FLOW_GRADIENT establish system equilibration. The gradient then proceeds as follows: at 6 CH:FLOW_GRADIENT minutes, the mobile phase composition shifts to 60% solvent A and 40% solvent B CH:FLOW_GRADIENT for 3minutes; at 10 minutes, it changes back to 5% solvent A and 95% solvent B; CH:FLOW_GRADIENT at 11 minutes, the flow rate increases to 0.4 mL/min while maintaining a CH:FLOW_GRADIENT composition of 5% solvent A and 95% solvent B for a duration of 12.5 minutes; CH:FLOW_GRADIENT and at 24.5 minutes, the flow rate decreases back to 0.25 mL/min. The final CH:FLOW_GRADIENT condition is maintained for 1 minutes to ensure stability before subsequent CH:FLOW_GRADIENT analyses. CH:FLOW_RATE 0.250 – 0.400 mL/min CH:COLUMN_TEMPERATURE 40 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex 6500 QTrap MS:INSTRUMENT_TYPE QTRAP MS:MS_TYPE API MS:ION_MODE POSITIVE MS:MS_COMMENTS Targeted metabolite profiling was performed using MS multiple MS:MS_COMMENTS reaction-monitoring transitions. Multiple Reaction Monitoring (MRM) Q1/Q3 peak MS:MS_COMMENTS integration of the raw data files (Analyst software, v.1.6.2; ABSciex) was MS:MS_COMMENTS performed using software MultiQuant 3.0 (ABSciex). #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS abundance MS_METABOLITE_DATA_START Samples C59.1 C59.2 C61.1 C61.2 C61.3 C62.1 C62.2 C62.3 HF58.1 HF58.2 HF65.1 HF65.2 HF65.3 HF67.1 HF67.2 HF67.3 HFHS56.1 HFHS56.2 HFHS57.1 HFHS57.3 HFHS66.1 HFHS66.2 HFHS66.3 HS60.1 HS60.2 HS63.1 HS63.2 HS63.3 HS64.1 HS64.2 HS64.3 Factors Sample source:liver tissue | Diet:chow Sample source:liver tissue | Diet:chow Sample source:liver tissue | Diet:chow Sample source:liver tissue | Diet:chow Sample source:liver tissue | Diet:chow Sample source:liver tissue | Diet:chow Sample source:liver tissue | Diet:chow Sample source:liver tissue | Diet:chow Sample source:liver tissue | Diet:hfd Sample source:liver tissue | Diet:hfd Sample source:liver tissue | Diet:hfd Sample source:liver tissue | Diet:hfd Sample source:liver tissue | Diet:hfd Sample source:liver tissue | Diet:hfd Sample source:liver tissue | Diet:hfd Sample source:liver tissue | Diet:hfd Sample source:liver tissue | Diet:hfhsd Sample source:liver tissue | Diet:hfhsd Sample source:liver tissue | Diet:hfhsd Sample source:liver tissue | Diet:hfhsd Sample source:liver tissue | Diet:hfhsd Sample source:liver tissue | Diet:hfhsd Sample source:liver tissue | Diet:hfhsd Sample source:liver tissue | Diet:hsd Sample source:liver tissue | Diet:hsd Sample source:liver tissue | Diet:hsd Sample source:liver tissue | Diet:hsd Sample source:liver tissue | Diet:hsd Sample source:liver tissue | Diet:hsd Sample source:liver tissue | Diet:hsd Sample source:liver tissue | Diet:hsd 1-methylhistamine 12534893.67 13367596.29 13285943.41 12428472.96 12886440.81 11422748.45 12667784.89 13716089.31 12631433.6 11349169.68 12848611.51 12207933.81 11475273.73 12568475.64 12167025.01 11964635.03 13079878.18 11337324.86 11547256.83 13189761.76 14091331.76 13561034.45 14570967.91 13048158.46 12294028.61 12602461.21 10743383.9 13930498.09 13028429.78 12400202.58 11508248.18 2-Arachidonyl glycerol 2665.064111 4564.5285 4476.9485 5567.788 15673.1345 5320.847724 4332.4395 7356.008 5473.311 2848.957 2202.2175 2204.179 2156.0235 2634.426 2855.970391 2126.0445 2236.928077 1585.689 1654.7255 1626.550001 1292.931 9110.480545 2564.245 3611.131 1452.1355 3207.7185 2161.6 2836.380824 2451.161709 3812.8175 4614.289 2-Methylbutyrylcarnitine.1 246880.8945 555289.4823 366745.237 338876.2675 431548.8445 362198.7947 220914.2965 397895.405 299342.0418 541071.1671 376729.7588 398797.2735 606070.252 506761.9835 590720.9492 515206.5591 551164.625 723152.4988 478277.415 506432.147 7866.1535 333523.9645 378197.822 482933.4704 520002.9691 254561.746 411774.9715 518799.6641 277879.247 89533.54973 333756.3596 2-Methylbutyrylcarnitine.2 130726.602 286750.32 192476.469 167085.9679 230955.8092 199978.8665 113191.263 216024.621 160375.08 295605.049 190527.6886 218699.324 315557.323 275897.9175 307891.337 274061.4959 293377.002 414885.8269 245665.977 254632.2153 6609.9305 171004.71 202339.294 258923.103 259420.5225 135827.115 206946.5529 248758.56 138180.43 43709.481 173250.1385 2-Methylbutyrylcarnitine.3 150843.564 181717.0808 180331.138 64819.727 93295.693 157668.7723 296664.394 315803.5518 221523.1165 216627.9385 123947.992 200330.839 208889.3198 148261.784 132838.9332 112296.8714 219550.1752 160259.547 166839.7145 200265.4585 602.9355 5601.2425 237563.379 291824.8296 217348.2047 281474.6211 193765.1087 438346.171 223334.5006 181166.9405 222774.5305 2'-deoxyadenosine 2254.385 1645.1805 799.8245 1450.1545 2242.729 1048.8665 1717.2075 1087.5665 2150.979466 2330.103 2305.298 1923.3385 2536.996199 1736.935 2434.7805 1212.2785 2085.494 1969.693 1891.4045 1059.0215 1716.856 1169.9295 1029.199 2149.7885 1605.3025 2020.1915 1998.7965 1198.468 1978.481 1298.445 1756.77 2'-deoxycytidine 40850.99376 26065.19611 46794.03873 67977.671 35339.67775 47576.565 86963.0065 39271.86247 65017.971 59272.4565 67937.2555 49075.216 37037.37649 77056.985 49155.61806 92771.2925 84897.411 48868.96261 72511.61887 49053.875 35800.833 32108.60878 67729.2425 69499.2535 72688.0325 42074.95122 51935.321 118014.66 77879.478 52145.13528 46950.35027 3-deaazadenosine 15230.31631 24600.48 21636.9885 20707.3235 14733.125 42888.0595 30459.3725 24010.079 19412.4295 20374.87357 15286.5615 15865.804 10512.002 13703.0315 15419.6 21132.842 22294.3515 26408.0925 14039.40132 19292.24823 4542.457 14937.091 17706.56966 14034.85256 15983.4308 26085.9455 20877.2655 47419.261 26169.3745 51285.8885 21153.7015 3-IPA 26128.902 14997.36506 56615.8295 6658.963548 20917.83548 18662.777 176109.6185 28987.76383 22522.0325 21395.2165 43353.58168 50393.54224 28703.6999 16187.40658 22336.6262 15691.12538 14309.71521 8241.783686 111856.8962 29420.19837 2619.689 8845.295799 29991.68531 19317.31097 56996.00528 14808.65237 14267.52674 13973.089 108336.74 16248.6775 27529.4005 3HK 29014.928 12864.167 17107.7635 7196.1635 7762.2905 13952.3545 37848.398 30480.6995 20995.2905 19019.735 13756.2555 27681.159 32428.4925 14445.0805 22585.8785 17602.615 23842.34855 18595.2175 13076.972 13361.8455 9015.336 6500.3745 21818.414 22308.225 20676.2425 17562.2325 19000.8955 9544.7055 22642.708 14833.8075 15496.3485 5-Aminolevulinic Acid 10724.911 15184.0985 19150.14 12076.76232 59434.44422 16136.63714 16649.5765 18174.50104 14166.41142 32859.06953 9486.87098 13937.49792 11604.21283 9383.173 11708.80782 9507.02 15144.88 10044.508 12958.81424 17244.016 972.6365 7326.7025 18316.01182 16186.38171 15239.8465 13370.08459 14429.81894 65957.5175 32580.95419 12173.17205 16836.25276 5-HIAA 7591.6635 30068.785 18650.613 14704.495 10881.309 9955.003 11418.167 13396.589 16543.2585 16126.9 22799.566 24876.0245 9469.1865 25195.504 21502.59738 9612.804 38246.787 22499.175 24080.1445 28936.275 8130.3655 3644.875 10297.89992 27399.7805 26309.203 35393.758 7725.919 40214.3939 16809.355 33095.5455 31121.4545 AAD 8326.8065 5342.587688 1552.785 5714.425 731.2855 5653.746 12324.83613 9685.2985 4133.745 7387.354 1756.3745 5826.0695 1080.077 5426.8905 5832.411 7628.7765 4926.304 5749.043 2435.776 4299.9595 233.1465 294.102 5623.511 11701.113 4975.902 11916.5235 3519.732 14147.247 6082.6165 6863.0105 4742.8015 Acetoacetic Acid 155665.7949 158342.319 140816.8611 110697.2689 153027.492 143759.655 112509.7731 175560.333 75050.73787 88301.0525 107666.1109 117793.586 141137.828 154819.8745 149707.7435 168078.8375 112033.1635 160089.7345 161279.179 145139.138 11112.92 57874.1225 145359.9575 115524.485 73144.01233 137363.9705 145176.034 233968.116 112888.8035 130393.678 105020.3673 Acetylcarnitine 417607657.9 188155852.2 457787257.4 365484671.2 445433324.8 457187290.9 182313632.2 386044691.4 315734402.7 341546454.5 317494745 340710760 370365212.7 293259803.3 382929869.8 542117783.8 296731952.7 238901760.8 461533077.2 366563342.7 1543082.362 118747227.2 402048691.8 191038319.2 330749283 270132954.7 354202516.2 312177261.4 204318546.6 326418890.7 455914876.1 Acetylcholine 625370.5291 527577.572 657160.5204 683356.5408 597373.1974 715611.9608 676653.1316 583835.9371 415231.6697 398085.5475 325017.3265 457800.8104 502824.4249 284127.8292 540706.1279 494468.5142 343926.3959 314574.2127 472577.7142 274760.9421 4560.02 126307.4186 461531.3339 497847.2208 405294.6275 516570.6192 221401.6938 643370.4971 697667.1777 719196.4691 728891.5846 Adenosine 535391005.3 522920304.9 410371779.8 431076600.3 336124295.7 413715299 470454349.2 477273466.4 329387771.8 432071600.2 272294186.5 348248921.5 357360906 377617669.2 374290372.1 360239151.7 433314614.4 356983833.9 374646226.8 420064534.1 37290.3955 209974648.6 428599008.9 418781722.2 417304071.1 509028033.5 323545190.8 508224382.6 456526968.9 370978191.7 432594613.8 ADMA 2046146.52 3231056.395 1985231.549 2208907.881 2272543.554 2601878.8 3291813.876 2681095.035 1512495.858 2274324.544 1504952.477 1903438.515 1675819.508 1218315.043 1250168.35 1454524.465 1882896.25 1922579.499 1405503.866 1811562.999 26327.3235 517612.7602 1568663.096 2841278.373 2840616.698 3734129.947 1490558.278 4827001.57 3274443.223 2317250.853 3283898.19 Alanine 24561147.28 16096692.29 24555017.73 17785508.59 24820522.67 18417235.89 25314682.56 30493574.14 13935510.87 18221178.23 21446530.54 22712039.51 25296275.78 14901076.22 21574964.08 21298237.11 21544156.11 16807659.51 24447704.56 17958255.53 147030.9695 4044726.739 17435944.05 16171835.01 13484365.79 21063358.45 17987667.48 18552303.77 20156941.01 20393900.03 27976689.69 Anandamide 2907.3435 2754.9275 1661.575264 3589.004 6266.6745 2452.046 2426.6885 3915.2915 2106.3955 2999.28 1653.193 1281.3115 3128.843 4826.440729 4101.2675 2576.3915 2546.8575 2625.6525 1815.2325 2647.3455 1294.007 2426.799 2165.27203 2001.644 3603.709 2333.366 2638.419 1867.009 2142.319459 1888.5095 8241.935 Anserine 481857.126 784259.7755 686778.3728 468942.0615 857233.5999 738331.3456 815073.354 740206.5144 444427.9292 393764.0933 251422.8423 372689.0265 392389.2903 280941.2399 352375.819 333305.7188 427959.0632 257464.699 344102.3955 522616.5855 23650.0925 100617.3231 371302.727 673131.1301 639713.4227 1083831.319 289823.1245 689057.2655 874265.1858 615918.9939 994905.2276 Arachidonic acid 14066.865 18443.7175 8811.841772 13008.771 9211.377 16108.445 8167.8945 8622.5415 6438.27 12721.127 6262.6305 6465.865 9559.609833 5972.944 5054.3125 6442.6565 7541.2815 4534.6125 4649.337 13055.7435 4358.887139 7565.232028 9886.54 8008.3685 21888.93 9331.041602 5488.4725 7813.182767 6506.516 9552.002266 82414.1065 Arginine 4200591.412 3603005.868 4173411.071 4188525.357 5677334.125 5612613.876 5610957.457 5305327.313 4504336.856 5457954.323 6470273.872 8896840.411 4435214.784 6323292.157 5987129.821 6175296.253 13967083.85 13641733.14 8801146.027 10032852.6 920491.804 2297023.832 5409204.602 5034474.269 8239877.638 3356920.665 7016256.595 3037503.233 6075970.335 5684488.298 6132721.794 Asparagine 246785.8889 371639.9028 362008.6644 218855.2969 305472.3915 308917.7508 430805.0862 460501.4479 299648.4499 353572.5706 240494.4975 347462.0055 306737.1747 276260.763 302565.384 232624.5221 345530.1903 377339.4415 304253.5989 357592.9634 2680.348 100538.714 290613.7029 337739.9141 323683.6514 362513.8086 302288.6324 443771.1979 292283.7188 275390.2079 410296.9908 Aspartate 1115058.825 911431.9935 820033.2712 329881.5195 360813.5607 910278.7825 2530046.561 567247.744 993129.6175 995747.604 843433.896 1618475.234 569696.1828 744598.7925 610629.524 1077465.458 381093.6263 571512.025 750900.107 633885.2775 78063.858 113534.3155 680771.1803 605241.1085 642879.3565 600603.2925 1065385.048 874392.5309 573446.8654 1227272.001 669881.5465 BAIBA 61151.18097 32905.382 53181.4725 38765.08981 77510.836 50542.722 12371.143 40682.99642 51759.425 37537.81301 16388.214 14791.496 48281.13443 78020.3585 45769.161 30435.085 57998.5005 58523.94604 54353.969 51604.93146 46046.3725 37931.692 57316.639 94706.8695 32992.742 79532.9915 55654.9205 49654.981 13483.5885 34750.756 81485.152 beta-Alanine 395439.3868 562192.0369 482702.7572 415730.7613 642395.8106 602568.3669 814103.9547 741290.8885 355096.5445 413040.2044 352193.4179 490453.543 411722.3574 339292.9131 472685.8864 469427.7025 347415.73 403340.8665 334916.6697 316342.1123 359018.8371 334533.1016 304518.9304 554187.5394 386176.9628 553890.0425 276490.1753 752508.9274 562352.4031 498928.8471 422340.2347 Betaine 452701693.6 561446105.9 926040159.5 762839338.9 869390558.7 910507752.3 809275098.8 811705485.6 535869273.8 999684250.6 726694712.4 733893927.2 1054430250 649288930.5 828157170.3 838869163.4 766658569.1 782123731.6 899481248.3 776321065.8 65272798.2 363926506.6 780692672.7 579555346.4 571482002.5 552265599.3 695587045.5 1052028159 682560167.6 825160355.3 766375941.2 C4-butyrl-carnitine 31892319.76 27328764.58 51783405.23 47941663.03 47972923.46 54741104.51 20654079.52 37797095.58 30126802.8 46211769.07 38081437.69 42305344.18 51729930.46 39656290.51 51172662.66 57359276.29 49660914.2 34126814.1 36572513.06 46434555.31 121985.5571 21038012.58 47296044.14 35816669.34 30855008.88 28977342.69 42638574.12 33653579.29 24665299.8 17542626.34 46727106.38 cAMP 32138.0365 43901.927 49964.299 44959.84477 60034.01958 43342.30145 46732.065 37729.85207 39692.17557 125719.3278 29400.68678 32890.24627 31672.58019 50623.19093 46380.30548 37561.85 54170.88187 40520.79682 40961.01952 55914.07386 4296.592 13293.66236 40690.12772 33213.3425 34264.81153 35022.28077 45153.923 173295.949 47252.057 37907.6146 42659.2105 Carnitine 202488285.7 176501966.3 194329208.4 180883653.1 178160634.1 194059272.3 211370362.7 197546223.2 146255311.8 172496027.1 144885593.5 169458287.7 194769546.1 153962101.3 197758564.2 224080756.7 176989799.4 170915151.9 193455398.9 189157910.9 1856485.501 53509413.81 173039117 163690554.8 159561595.7 173071229.5 173116377.8 253633145.7 141736184.7 127538266.2 207573893.1 Carnosine 291150.3957 180096.729 155455.3149 320545.338 140289.4892 152198.7767 380641.2195 414912.384 335987.9535 202611.8225 84527.29861 173216.381 217782.672 174161.7975 235877.2676 129688.925 124493.6915 166471.2299 246613.755 106942.0448 6018.552 61588.0765 118733.3577 85288.51545 122280.2886 156266.8966 88556.44935 135005.6399 134151.8117 136847.775 241060.0256 Choline 2515388.521 3917872.827 1017938.019 1463806.807 1215045.139 1711103.225 4738248.622 1501459.109 2433560.473 1406180.921 860112.487 2649222.619 1863020.316 1234590.566 808489.4111 1211667.367 1843340.097 2605495.556 2113096.339 2053730.072 4946.931 790825.9992 1484670.407 3488242.863 3209359.591 2862359.699 2547839.707 1705227.026 4232399.017 1932168.307 2228481.535 Citrulline 173143.9812 294115.7872 289177.4025 179020.005 456494.503 365343.4088 403868.7748 250649.2575 135198.0315 150871.8856 179056.1541 217072.393 152699.794 202635.6901 217731.6977 191392.2533 209887.698 191674.4383 222460.5693 175224.7214 11304.8075 57516.92114 193286.5253 215011.3385 326190.3022 354038.689 111036.9236 284625.043 458526.452 305290.5174 452788.5471 Colchicine 12972.8399 15804.8985 18273.4305 9729.31 6062.6085 9604.0705 11998.185 24500.7135 6993.837 6148.2415 7635.8495 6811.9985 18509.2045 4512.0505 8519.565132 16823.6075 6526.15 4050.324 4450.603 3518.4605 1012.181 437.081 9754.547 18594.1505 8060.552 13992.386 2581.2385 9353.6995 13860.367 10424.74 10952.1885 Cotinine 44220.065 26975.635 64378.216 18804.79883 19220.7095 34933.156 40171.165 62052.4235 44647.159 59205.0815 56942.812 54706.4871 34777.171 43508.4135 47030.1455 38580.909 49869.8305 41680.007 56130.9665 57152.0565 69115.79 9698.846 47280.743 66297.343 54891.527 46320.924 47631.417 47654.7435 60279.469 50087.689 58422.1915 Creatine 6951153.576 3242055.919 10854939.21 2896631.491 2654298.979 3923300.427 5663796.647 11606284.42 8723488.715 9975146.22 10910800.47 10917407.04 6526966.975 10672908.97 11629748.57 7406085.975 11292289.58 9193457.137 9919733.086 11358393.68 13509284.5 3172823.313 9653238.276 10685469.02 8458102.574 8927448.997 7509818.885 9917728.941 11301431.68 9709691.422 9413881.234 Cystamine 223293.3275 139806.0822 92901.49738 101694.258 82200.20005 102171.4443 95297.13172 116927.472 218682.128 114973.333 159115.901 147830.9515 155282.1844 135681.419 176195.042 174483.6585 176417.108 119183.6844 132866.509 177817.632 3470.543 51774.17782 196175.526 198686.0655 141620.9255 137753.7015 128720.8825 134178.4529 144677.928 84821.4625 92101.657 Cysteamine 5537.854 9467.906789 6174.7225 7894.945 7607.738 7257.1225 62759.3855 16358.9025 6418.1585 7903.744 5922.264568 5195.897 4823.953939 7071.2185 8587.229 6708.1965 5401.201 10728.973 6739.0625 2214.861473 1937.4485 3196.346 4439.16746 2560.35 3151.622 3031.692 2215.474756 20656.4895 5307.1595 2630.129657 9875.413513 Cysteine 4054.907 11341.9915 6255.2165 3043.6035 7555.179 10260.187 20294.0425 3459.557 9329.3195 8612.8665 5499.5575 7787.327187 8441.564 8822.001 4424.8335 2436.565 11967.791 4381.8615 4270.3705 8995.783 677.307 1851.026 9590.0515 5471.1535 6609.4565 6269.606 6198.0315 3677.584 21097.602 11044.6395 5028.6245 Cytidine 2627074.933 2794809.33 4019128.804 1944038.336 2563753.822 3096843.836 5274648.718 2643456.581 2229405.788 2759246.435 2079615.96 2082887.427 1352387.532 2307385.324 1726672.729 2616688.632 2671103.391 2394953.28 1798400.168 2641162.144 105811.0609 698208.9145 2996270.711 2715684.551 2820787.182 3193456.482 2376633.91 5060482.403 5129719.027 4221592.705 2943497.038 Cytosine 2414746.707 2586248.629 3220850.658 2234188.996 2543899.603 2687632.33 4665895.427 2776265.595 2007742.851 2580337.837 1966222.076 1995140.773 1291729.45 1852346.084 1743886.382 2091235.799 2009133.455 2374471.504 1550430.969 2401044.343 364118.9017 955700.4151 2625843.85 2342033.507 2409472.721 2909002.822 2213903.531 4780926.034 4304828.727 4218919.468 2629028.466 DMGV 32208.128 27811.772 18542.485 4908.2485 5905.7965 13652.9305 18479.5395 25261.7835 55315.8135 19977.094 10215.53 24380.9967 9553.5295 19069.8215 14955.3105 20963.03496 34741.09891 32942.63365 5178.648 26466.705 6637.2425 14662.81117 28968.94074 44425.7285 27744.007 48662.24771 35632.3585 7907.325 50867.016 21927.049 50429.2615 GABA.1 503.8875 177.0375 416.191 273.763 N/A 174.15 253.726 1044.3 N/A N/A 362.815 433.085 431.0735 326.3145 N/A 239.904 320.2755 256.6755 263.5875 399.856 174.5625 N/A 328.8135 N/A N/A 347.849 519.1945 N/A N/A N/A 349.0845 GABA.2 88446.577 116721.493 60908.7715 20195.226 65939.548 57628.814 131890.683 82176.054 95040.6335 65291.63 26251.51 44188.12883 68627.392 67125.4305 61339.46 62966.1785 76526.5825 81318.377 75314.195 43812.26042 4551.3405 19482.993 49523.5875 69321.652 115196.8285 87974.9615 87653.6865 48586.55786 122752.02 49996.0955 80125.657 GlucosePos2 17614.1935 51531.3065 19895.0585 23439.31 29340.0055 13328.1465 10473.1295 8329.266 29694.442 89066.88077 70118.79053 16562.648 62848.975 13901.8945 18684.3935 13526.5445 20485.467 24518.9105 10270.5265 22356.7075 50194.84869 19743.556 4731.116 58550.179 10134.8235 147125.2669 40868.86807 32559.256 28283.2975 14106.342 23635.774 Glutamate 24636896.43 15248225.85 21080333.61 14333059.54 21756175.6 26079897.44 55169590.44 26860921.12 29771139.57 43201314.74 23556399.67 32512674.51 33281240.67 15456517.18 23813056.59 28664933.52 24894601.74 18879378.12 21962192.76 30067485.44 442392.5344 6842527.992 37338091.69 19193638.03 19238268.93 22242043.53 30272429.72 56085768.64 25845977.38 22229645.01 19613319.56 Glutamine_spec 610834.8751 510395.4823 718392.7488 354490.1418 578638.6875 430306.594 752241.8346 776903.3099 558990.3502 532942.3512 637544.7695 1003976.541 682158.6999 484659.0412 575726.8768 420466.2906 599563.8681 427873.804 527046.8475 840820.7017 2475.15 229674.0268 540411.8905 502628.7254 569892.6463 664531.1736 707991.8438 422946.2977 717246.2388 563621.6057 706130.9323 Glycerol 21282.0405 17269.94922 13335.97566 22023.719 12568.3785 33273.6385 19951.823 12851.7395 12294.7245 14652.45603 18445.93559 4887.948 9201.856203 11692.60661 18440.63141 10927.86202 24446.676 8536.246 37891.2995 44249.2881 35780.61 22577.17657 34002.04766 37897.39604 21571.571 16549.41637 11709.94103 28031.4835 30752.9665 27592.357 64813.965 Glycine 283474.3082 293288.6222 248901.0446 255033.4352 252576.6343 237992.2074 339072.3645 301331.124 201102.8858 264533.7821 182047.0842 221406.9582 201808.7461 146393.8045 180123.8589 192777.0054 176490.5211 174831.1275 164863.2851 163085.0919 4687.216658 46836.01468 219729.6736 195983.8685 223395.153 350764.9645 155752.5866 422630.554 335101.5366 241054.5176 345042.6144 Glyoxylic acid 219676.697 107419.231 369666.42 130201.238 130303.3673 146609.351 220181.343 169299.7815 215989.493 203335.814 167392.809 186400.894 320128.371 111210.762 95598.572 185170.8465 170119.8699 72057.7425 231613.4385 383204.551 482256.401 344305.9005 252942.4165 114781.699 210828.7075 117376.3565 178259.9465 162311.8705 149737.0485 123481.354 87817.0215 Histamine 1026862.253 1537595.475 1127509.986 512945.526 462254.0215 513122.4399 850994.6386 1588335.921 967690.8735 1301725.326 330349.9161 1040905.879 960965.6405 840895.7115 967939.29 930156.023 1033630.816 1098414.657 852358.943 841372.8905 779.6305 60190.8415 714233.736 1439754.129 1151990.775 1053523.341 740425.9402 1555781.696 1296433.096 665619.173 804715.0415 Histidine 71694842.09 63089982.03 74702580.6 47328268.75 72748326.3 73074202.54 116348322.2 83547800.07 52913651.9 57768859.03 49304088.78 69708053.11 67682245.13 39945847.76 66030243.45 52337529.56 79212120.62 76427370.57 68159803.92 78602579.93 1662493.423 10478403.85 69090597.8 69481551.49 73809902.43 115790654.6 60310151.61 78449657.41 81272042.26 91175209.89 102458347.6 HomocysteineN 1246593.87 1616741.182 1293189.938 852151.1325 37155.262 1351351.57 1386408.307 1487735.299 1610722.545 289184.926 767960.7544 886325.7514 1267113.308 1184059.271 1472455.771 880582.2068 1330656.861 1140742.95 875544.4126 1156312.462 490386.7097 661969.1185 1747507.177 950131.7476 1331622.136 1096201.843 1267031.557 1685720.435 1424057.536 1435161.252 1038546.417 Isoleucine 911597.945 1796500.105 1267602.76 1095152.367 922221.2587 1716130.845 2653889.431 1895074.398 921637.2651 1567879.263 1051315.871 1678878.668 1695099.583 1214828.642 1263486.736 1353940.245 2059616.509 2168765.681 1322497.525 1844312.243 8240.1605 485586.3592 1761666.746 1946580.126 1797420.099 2271479.25 1667863.901 2049936.973 928281.7314 1289956.943 1898071.731 Isoleucine_Leucine 16621882.34 29529127.55 21812024.69 17246681.96 17476618.53 27922677.85 39863635.39 36580538.12 18884203.21 24859529.58 19694831.17 23990632.38 25842723.32 19573418.46 20289811.15 23746837.71 31206765.73 30437029.36 21006466.2 33508261.16 153145.9665 6739929.494 27490324.09 31221356.49 30288049.01 41725574.77 27755836.58 36432584.91 18585647.22 26526177.99 30302094.49 Isovalerylcarnitine.1 2533727.669 5509633.008 3723096.009 3172683.798 4626499.616 3786574.611 2383081.697 4334286.978 2927660.192 5844211.762 4008974.511 4242115.898 6471525.877 5634513.654 5979717.122 5760934.336 6194289.655 8103387.381 4839844.141 5035528.164 72108.9955 3827278.509 3992982.029 5288117.962 5319867.975 2557339.636 3778766.164 4951536.068 2909297.691 871747.8196 3594858.462 Isovalerylcarnitine.2 1047394.357 2649615.084 1831005.125 1403538.055 2189782.736 1912795.981 1065291.59 1857945.182 1404037.597 2756618.17 1773515.967 1918835.152 2774456.89 2384496.464 2708148.567 2538713.228 2908969.886 3916505.846 2316834.825 2324115.579 8861.8645 1533046.559 1851654.733 2506140.525 2617615.594 1278711.782 1873595.861 2235411.732 1342807.087 423294.6516 1508586.846 KIV 11906.7545 9299.0705 6351.847 9778.707 5897.2415 18162.917 17700.7865 4937.4405 9645.569 4158.4725 6590.9585 7544.1265 7972.4445 5143.0005 9280.1775 5705.8875 3064.1275 10325.501 12810.6315 9472.7845 1641.376 12042.606 6737.834 2841.554 6114.791 2513.5925 13949.76 6160.2005 4569.9805 9922.001 9673.138 Kynurenic acid 1130151.527 694008.0315 1553648 894065.136 295931.7851 548867.5875 390749.967 1238209.228 1206214.88 918725.8637 382035.8266 266721.6725 463495.2028 615259.0627 833069.6715 611059.0179 883454.4212 913198.0273 2986045.945 599487.0895 39722.44208 53548.95824 662032.8864 737818.9175 1031408.598 1188758.965 374553.168 1704890.598 1773074.803 733513.7873 798791.4128 L-Homoserine 1999209.793 2370106.883 3423080.19 1935806.304 2577376.411 3589970.074 5522540.727 3861240.341 2132261.3 2275707.759 2151621.478 2588184.706 2447049.094 1620602.579 2313954.016 2209708.885 2655827.604 2319915.616 2679442.182 2490741.193 9789.317 416942.5876 2631477.083 2607836.344 2225555.943 3135097.355 2307365.12 2984764.138 2805545.132 3518337.538 3640573.39 L-NMMA 284329.9411 359577.2 322915.0813 364847.5266 521832.912 363599.3068 443484.6295 395330.2119 209759.3261 311129.5734 275872.9069 399101.1647 239766.4256 197722.1534 194033.0361 224697.2417 729197.224 711655.4459 620905.3669 878878.2059 2767.556 810978.5578 565941.9945 387790.4247 365017.6252 394669.0057 235159.0202 532430.6921 494219.3569 340617.4693 447029.4215 Leucine 469332.0366 772024.2904 702850.02 468235.5808 578791.8636 710450.4845 1198252.635 947310.165 563776.486 718604.6839 479159.1212 661417.8823 622382.912 510702.285 546409.8795 561357.1218 862676.7872 861925.0239 566755.8339 730962.8898 43494.885 144316.9453 647098.6768 807765.0654 740184.6843 1088110.78 693104.5569 876995.4031 563898.4663 791521.2782 802554.8273 Lysine 50661567.01 47270228.1 68895030.59 32558405.14 53226980.86 36140094.16 64692649.41 62294238.12 47970229.77 52063006.66 55939287.31 88592804.08 67962624.64 40118888.37 52322926.13 41305915.26 50646921.26 39987765.86 48481482.8 71595490.83 548919.7665 20888561.74 51380651.77 44206071.56 51381406.41 58694304.6 63443494.18 38234160.23 66197216.75 56436437.52 64032476.84 MES 4350.8715 4712.8675 2787.9625 4082.107 9031.5885 4716.0015 3256.7715 3118.726 3433.3385 7189.8 3694.6625 12952.0095 4166.078 7489.4005 3848.0835 6469.2285 4714.849 2894.697 5481.4865 3806.075 5732.2485 2742.957 3054.885 4025.16 3607.901 5425.6245 4696.238 4331.702 2992.9185 5051.582 4709.2385 Methionine 315428.9442 542996.7351 380975.9947 225643.0474 288293.2963 314831.9433 632516.0752 400623.8671 365458.6102 378416.4226 201449.8362 427507.2836 280276.1726 289422.7545 283015.0454 259878.4081 406496.9607 424704.3541 310935.1912 395605.4609 2366.469897 107544.2652 318864.3974 470082.9449 441058.1153 533736.4616 316405.4933 459269.1738 522077.8725 396282.4771 493470.6406 MetSul 2149738.226 3354705.287 2055362.348 1980402.622 2364452.578 2335316.156 2889725.181 3054597.437 2081769.789 2239255.184 1496099.537 2356239.329 2024496.688 1618693.308 2186926.121 1970827.969 2589967.735 2821654.533 2190069.845 2474395.987 8250.0145 699281.8684 2003941.378 2484830.069 2351079.064 3503909.242 2021760.492 3931175.976 2660074.898 2566466.128 3194880.731 N-acetylglutamine 6298444.985 9018335.602 6761531.526 6487458.799 5774179.194 9877569.471 8943967.834 7253513.624 8129306.83 8014458.351 4718978.613 8709380.003 7266666.918 5281885.22 6410710.337 6658304.178 8297658.21 7557622.18 6050621.074 8225805.19 1174.9095 1186821.876 4353269.848 10367905.43 11812537.66 7965108.11 7314447.167 8166994.528 8188069.023 8400144.609 9331431.723 Ornithine 8365822.186 8998127.029 5764631.269 8473841.74 6137012.663 10408523.8 9930538.946 7409214.111 7358937.761 11060452.73 6666059.546 7897471.819 7362086.639 6380196.487 8251695.54 8155149.975 11491142.42 11220991.62 11706108.3 8560047.438 627421.3002 2272132.87 9006217.57 8204752.743 8510642.281 10740737.24 8038961.435 19545865.27 8056644.358 7862550.79 10038985.73 Phe-d8 7473677.988 7700542.535 7841051.784 7904694.534 7697324.545 7605050.575 7817648.761 7656621.364 7331290.151 7668533.394 7518974.155 7853243.285 7007069.98 7874722.268 8154324.705 7735957.508 8097886.099 7228740.828 7179411.944 7069682.16 8753593.318 9046264.64 8122443.099 7051254.229 7788746.159 7900794.907 6997334.992 7943682.295 7190208.928 7259038.896 8183228.748 Phenylalanine 13322961.5 21780274.94 15193562.16 12218567.19 14057366.34 16537595.51 22013061.07 18230032.01 13649747.39 16108972.87 10757707.74 16305851.78 14947329.73 11154435.14 13539050.74 13470648.12 18543722.5 19501192.62 13233869.71 17754208.57 115127.534 6636571.733 13103690.51 17929807.74 16547425.63 20319825.64 14760431.66 20598594.06 13642843.61 15574310.92 20376317.44 Phosphocholine 496588.4908 986042.8675 201759.0151 1803346.668 1759204.275 697397.7247 434513.0516 386493.508 169105.748 367901.6596 154863.6357 299632.9202 293429.2859 182341.3809 183704.2531 263052.7977 335303.959 155828.4439 170167.909 350900.9172 97182.92599 2516162.389 256803.867 320811.4825 292405.3519 302944.9602 330417.0028 34422.26 385899.9961 331139.0327 206981.1141 Phosphoethanolamine 200805.682 121991.2135 162843.166 121846.566 118171.06 116084.2961 143466.108 170628.3375 174709.3815 138379.5005 148918.577 166125.427 120421.0995 137233.5846 212414.2015 146101.1198 155726.7592 189478.4993 163691.5324 164115.6026 158946.8465 135830.4385 180142.5351 159599.0386 159920.7935 140757.2423 136836.2112 175210.3045 123243.0407 161504.313 130446.111 Proline 9360463.43 18935485.53 13574305.69 10304438.09 20566854.01 14960139.28 19371859.25 18026771.64 10481737.69 15226504.15 10427843.79 15381993.79 12830966.74 11593279.57 10827506.09 11331803.38 14044517.32 17120563.35 13651965.42 13660800.09 419560.655 6012053.295 11303715.44 15235132.85 12941753.64 18749685.61 14186512.15 29333277.58 13769574.14 12488821.6 22597989.53 Propyl-l-carnitinne 24118.9085 24108.166 19269.201 21142.2375 18061.678 21575.572 18812.9415 16144.125 12400.665 14537.78542 7495.545 38251.4925 14312.1485 10999.207 16114.3965 18118.9695 29243.951 26266.16873 15725.35562 19890.7465 13667.363 17090.224 17155.2035 16220.386 29727.2295 17589.687 5326.9945 22455 24148.7945 21376.855 17590.4635 Purine 19863.19 38992.612 33426.628 19979.988 20357.6565 28729.616 30276.189 42155.5195 31165.92483 41641.4155 21407.23925 25166.66363 26407.20967 35754.148 24206.5625 35637.4725 39737.471 40171.8885 19564.24513 25418.33669 10517.4695 11300.1505 33719.577 32859.2345 29723.745 41077.8395 30247.1895 34913.1045 41236.2715 35198.241 42496.9005 Pyridoxine 572879.9157 662751.2335 873835.8747 561049.7226 1427649.951 666588.6476 799978.267 771135.107 667198.9752 1131885.26 616869.6305 695506.8759 678397.2352 760153.1949 724612.5988 616695.1203 758413.0057 728614.8405 693551.9588 856247.45 16325.008 226821.3174 1066013.1 1061148.703 776213.6261 676286.57 664013.4321 1724566.982 1305121.25 745005.0795 795627.2677 Riboflavin 2463253.198 3996971.626 2134905.586 2025018.859 1698864.235 2197288.008 2883801.945 3417533.231 2882607.891 2622510.477 1518025.461 2821434.905 1272268.799 1559298.246 2870750.99 2343740.772 2259275.621 1123545.879 1028633.99 934462.5526 383.8695 557013.2776 1714881.564 3693990.891 3731494.334 3610888.315 419927.6916 3236382.68 3503692.897 1378014.247 2763532.052 Serine 433087.81 354683.7375 501565.9908 344757.4611 674361.4078 650976.3113 1196785.686 533613.9014 339554.701 448432.2286 334640.3289 374465.8685 341096.2697 293585.1929 405868.4915 357745.6053 357562.8055 365678.6997 389805.1803 364585.7893 147059.4121 226906.0996 384313.9535 409297.108 435528.204 554244.4896 295746.3723 458416.7595 548267.097 802836.181 484602.2717 Serotonin 712894.901 230241.17 1362689.826 83271.454 114809.3155 212221.0459 354552.4275 1130490.609 1166637.063 1300300.705 883378.5471 1643229.307 516332.08 812999.1882 1187173.436 522031.695 1508589.805 1463947.892 1060421.496 1960131.056 60891.67046 42302.81826 664620.3023 1306340.215 1269681.59 856530.321 923983.0572 1271438.832 1502193.395 1221749.681 1153547.849 Spermine 2514041.635 3668988.086 2118069.123 2339430.856 2633044.471 2941784.996 4188228.801 3156555.63 1901153.114 2501233.935 1731017.818 2069118.947 1928840.545 1385100.25 1522909.536 1724593.015 2107827.738 2273651.489 1790747.331 2103658.778 53935.74576 639960.2306 1739890.5 3470410.87 3347879.438 4241186.675 1618901.088 5432829.037 3903734.303 2884531.38 3606609.047 Taurine 96130529.46 100001071.4 59800627.14 49293513.97 56824434.51 92494015 45777038.25 32027077.8 95021335.84 94560545.39 52174412.33 87767022 99225377.57 66310400.63 55318065.78 40172808.1 84796989.41 81215051.85 71722185.78 96732581.5 16546.7 18892754.82 69813130.87 104660860.8 95215150.16 115660987.4 76843064.16 81226857.28 92138734.54 43818183.46 88662111.18 Thiamine 249098.2954 344524.4611 233930.3889 307760.1535 235322.364 218330.9276 125138.5807 237024.9633 608447.7708 557812.146 402155.0174 794530.2002 767860.8395 394777.2946 467642.9192 478974.8623 256183.6734 410630.7496 160345.7527 281749.164 6345.9845 178256.7199 259902.6513 647441.4575 635251.514 600205.0354 240921.5138 561888.3088 756528.2574 380389.4639 707791.3854 Threonine 2717444.125 3414436.255 4611971.968 2632157.555 3875728.94 4630201.969 7298257.119 4936610.509 2801046.002 3047414.113 2826969.436 3464411.111 3292495.407 2237414.398 3104901.442 3011164.701 3434071.828 3294504.276 3375101.119 3349172.034 20759.6955 597745.6234 3528740.017 3547803.322 3242238.015 4265956.918 3050422.595 4235751.67 3808751.012 4754914.029 4783384.959 Thymidine 1046.3155 6076.821 3646.04 1046.523091 4014.40824 14299.3405 1559.587 1329.1695 1046.906 3525.3975 3435.032 2592.3055 701.578 768.2975 2333.4555 9829.5505 1218.7735 549.819 888.912 857.675 329.1895 398.382 6262.9095 1045.9745 1763.098 8204.378 620.746 3106.1425 576.96 750.832 10343.6645 Thyroxine 14287.1275 14515.88444 14202.78228 14058.11067 16996.89993 15141.22514 9597.0815 9214.7495 9242.32 7701.936 5963.10392 7252.39092 7173.535029 7242.641197 7368.1235 9272.689255 8137.802258 7251.8545 7013.117745 7673.830873 1177.631561 10919.42395 9655.153443 9705.55818 11051.2905 11467.30706 3960.027958 7015.771003 12271.80884 11980.832 10531.02755 TMA.1 12885418.06 15165843.14 7720524.195 9747635.246 10637543.9 9175077.883 20375638.1 10046686.31 12317471.43 9609032.122 7346149.027 12924117.37 10454963 8308304.013 8571780.385 9622938.428 10139288.37 13649948.16 9771482.156 12758566.4 47328.41494 3968371.503 8988666.977 15367461.07 13988849.17 13084746.03 9462772.655 12097165.43 18000878.45 10687531.2 12185900.96 TMA.2 33110383.52 40990588.97 22834185.83 22852067.84 28902696.98 28824173.39 54208046.7 25980547.34 35845616.92 23727127.94 19658680.26 34266930.47 26727962.84 22506086.83 23569824.79 24223415.51 26514085.37 35025197.2 33613565.62 28561147.14 378711.7001 12891133.78 24835498.47 38578004.56 35812556.22 34363111.81 27338445.91 32297782.59 45946359.67 27323194.24 32885610.49 TMAOd9 53203326.47 42304813.2 49493090.07 43775572.63 41401189.75 39917472.02 42360134.16 53376556.15 51865197.76 49497004.87 56504533.02 53948192.16 37127621.57 56623683.48 56206900.03 56375831.42 52067663.28 52761341.09 55758337.26 55792739.54 82725138.04 69751005.42 52457965.36 53741208.05 49346208.4 54551014.6 54290691.3 60160479.51 53562297.67 44992899.58 48904782.83 TMNO 1871237.088 971971.1715 2513880.97 1430794.565 2354585.018 1305489.775 2924647.064 993492.9478 2128677.569 908114.4792 2290025.221 2843709.196 755689.5831 2183125.648 2229693.755 2294575.815 1140383.847 1437074.652 2079583.593 2214921.851 217454.1772 733387.5777 1004778.498 862333.3513 1419535.515 1376837.634 1857086.75 1550771.941 1862450.873 1035709.054 3517502.084 trans-HYP 4025027.097 2271911.546 6295000.64 2177679.952 1664819.54 2470997.501 3630605.955 7085455.339 5339839.113 6240154.033 7056345.12 6250430.32 3686471.845 6746238.746 6464001.896 4503248.021 7577061.259 5509665.36 5833618.733 6598743.582 7221531.183 2031204.87 5987383.802 6688503.472 5171334.935 5485421.761 4904604.467 5903266.639 7253568.508 6455855.401 5839201.298 Triidothyronine 21325.921 13939.69593 29421.55431 21420.5585 18969.22511 16995.30187 17190.34367 17960.606 29444.626 15805.8965 21160.151 17226.54 21394.374 12859.9015 14321.5055 16634.7265 18234.3705 13704.112 17181.406 18663.1445 N/A 32593.934 21364.53 92909.163 41184.441 21097.4825 18258.8405 13998.653 24471.85012 12842.139 24607.57 Tryptophan 7926042.242 11054186.87 7697068.797 4824448.223 4373794.561 8581436.907 10735900.15 9331241.771 8836612.222 8205872.868 5235767.362 7708082.201 8192110.949 5431175.65 6181599.015 6754560.971 9217722.265 9226495.45 6041318.815 9282064.529 106717.8665 2061437.806 8269453.198 9867646.293 8808182.253 13174745.64 7924262.789 11584220.28 7384220.272 7333921.523 9648372.516 Tyrosine 2307668.906 3619682.617 2504202.353 2081720.719 2669307.799 2483476.4 3287914.696 3453996.286 2305258.326 2505322.559 1671919.164 2543633.296 2381952.191 1632063.783 2319754.693 1966953.573 2767204.145 3019460.992 2359253.254 2518143.752 19981.2175 794117.1128 2198123.756 2597560.705 2636247.876 3839383.865 2162735.237 4417983.154 2672806.097 2733467.406 3537704.678 Uridine 1177103.829 1579483.575 1132989.151 459418.0372 493108.4308 512781.3281 1162923.37 1889580.171 1172849.29 1370957.362 728950.9147 1272201.525 1118173.379 1148485.627 1074530.886 938878.9117 1211814.373 1359866.304 998281.5217 1054018.762 365.2725 63396.148 949576.591 1901142.605 1697008.367 1330371.747 956142.6144 1720519.751 1379395.24 772577.9101 952071.8616 Valine 9511078.127 17094242.54 10867138.56 10636785.03 7395203.49 17905611.04 21143082.35 16840420.38 11933560.7 16070219.35 11464052.35 13344296.52 14194613.12 11968963.55 13454841.46 13295680.08 19929530.11 19270876.34 13790158.61 16807632.67 101094.9423 3898302.883 17897519.23 19792158.63 17553381.22 20413568.99 15024925.12 23104871.23 10966467.24 11041392.31 14502157.59 Valine-d8 3083223.199 2885804.433 3009087.115 2722488.806 2567881.535 2939900.155 3107889.994 3250359.469 2847539.504 3252323.184 3464766.146 3243251.294 3010470.331 3494242.784 3182854.972 3231791.047 3231801.055 2859554.543 3010280.334 3086748.564 4297525.807 4013340.595 3146824.596 3077691.916 3145778.709 3020200.229 2938707.028 3164529.868 3047315.917 2827868.401 2833182.576 α-keto-β-methylvaleric acid.1 39487.624 20345.401 32930.789 34052.197 18148.7325 20620.305 36449.61 24734.334 12579.2635 9364.693 15761.878 15609.9115 11667.3455 18328.769 9789.011 16411.392 12602.927 10429.129 35614.41 26154.485 15914.2135 20504.45 24524.8475 18281.6085 26761.103 22503.891 46093.4635 15463.5955 11120.4765 14018.4475 12982.3445 α-keto-β-methylvaleric acid.2 78116.8745 91676.5725 80326.6465 94837.0665 118862.355 99063.5845 150104.031 77122.8625 40186.188 74324.98858 72358.9195 137177.853 91535.4305 69058.794 76757.5138 86927.9645 71782.1275 129942.4075 57526.509 101399.086 4223.26 25373.4825 78247.5235 111299.9115 132374.584 144369.0115 86128.34453 129123.8265 96279.1545 120476.2195 143497.1805 α-ketoisocaproic acid.1 174918.2688 85731.85973 320481.4435 100338.317 52842.9305 77334.47714 118150.868 333942.9605 103977.4702 310107.858 196414.5295 375540.7275 133158.8445 381024.7285 177238.0818 227414.9775 429763.8965 231711.863 216351.972 445605.4895 476975.866 66918.8635 355292.4655 529438.511 416446.208 376037.3936 146981.327 175017.5457 431613.2875 152466.4565 223228.6085 α-ketoisocaproic acid.2 731.72 401.818 348.082 350.8 313.282 422.718 335.944 912.088 398.734 410.792 554.63 649.068 455.948 359.756 317.948 800.872 479.882 524.99 270.004 763.374 334.478 461.998 647.936 353.982 488.722 728.83 664.228 647.802 470.708 317.856 272.946 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name RefMet Name/Standardized name PubChem identifiers KEGG 1-methylhistamine 1-Methylhistamine - C05127 2-Arachidonyl glycerol MG 20:4 - - 2-Methylbutyrylcarnitine.1 CAR 4:0;2Me - - 2-Methylbutyrylcarnitine.2 CAR 4:0;2Me - - 2-Methylbutyrylcarnitine.3 CAR 4:0;2Me - - 2'-deoxyadenosine Deoxyadenosine - C00559 2'-deoxycytidine Deoxycytidine - C00881 3-deaazadenosine - - - 3-IPA 3-Indolepropionic acid 3744 - 3HK Hydroxykynurenine 11811 - 5-Aminolevulinic Acid 5-Amino-levulinic acid - C00430 5-HIAA 5-Hydroxyindoleacetic acid - C05635 AAD Aminoadipic acid - C00956 Acetoacetic Acid Acetoacetic acid - C00164 Acetylcarnitine CAR 2:0 - C02571 Acetylcholine Acetylcholine - C01996 Adenosine Adenosine - C00212 ADMA Dimethylarginine - C03626 Alanine Alanine - C00041 Anandamide Arachidonoyl-EA - C11695 Anserine Anserine - C01262 Arachidonic acid Arachidonic acid 444899 - Arginine Arginine - C00062 Asparagine Asparagine - C00152 Aspartate Aspartic acid - C00049 BAIBA beta-Aminoisobutyric acid 439434 - beta-Alanine beta-Alanine - C00099 Betaine Betaine - C00719 C4-butyrl-carnitine CAR 4:0 - C02862 cAMP 3',5' cyclic AMP - C00575 Carnitine Carnitine - C00318 Carnosine Carnosine - C00386 Choline Choline - C00114 Citrulline Citrulline - C00327 Colchicine - - C07592 Cotinine Cotinine - - Creatine Creatine - C00300 Cystamine Cystamine - - Cysteamine Cysteamine - C01678 Cysteine Cysteine 5862 - Cytidine Cytidine - C00475 Cytosine Cytosine - C00380 DMGV Dimethylguanidino valeric acid - - GABA.1 gamma-Aminobutyric acid - C00334 GABA.2 gamma-Aminobutyric acid - C00334 GlucosePos2 Glucose - C00031 Glutamate Glutamic acid - C00025 Glutamine_spec Glutamine - C00064 Glycerol Glycerol 753 - Glycine Glycine - C00037 Glyoxylic acid Glyoxylic acid 760 - Histamine Histamine - C00388 Histidine Histidine - C00135 HomocysteineN Homocysteine - C00155 Isoleucine Isoleucine - C00407 Isoleucine_Leucine Leucine/Isoleucine - - Isovalerylcarnitine.1 CAR 4:0;3Me - - Isovalerylcarnitine.2 CAR 4:0;3Me - - KIV 3-methyl-2-oxo-butanoic acid 49 - Kynurenic acid Kynurenic acid - C01717 L-Homoserine Homoserine 12647 - L-NMMA Targinine - C03884 Leucine Leucine - C00123 Lysine Lysine - C00047 MES methanesulfonylmethane 6213 - Methionine Methionine - C00073 MetSul Methionine sulfone - - N-acetylglutamine N-Acetylglutamine - - Ornithine Ornithine - C00077 Phe-d8 - - - Phenylalanine Phenylalanine - C00079 Phosphocholine Choline phosphate - C00588 Phosphoethanolamine Phosphoethanolamine - C00346 Proline Proline - C00148 Propyl-l-carnitinne CAR 3:0 188824 - Purine Purine - C15587 Pyridoxine Pyridoxine - C00314 Riboflavin Riboflavin - C00255 Serine Serine - C00065 Serotonin Serotonin - C00780 Spermine Spermine - C00750 Taurine Taurine - C00245 Thiamine Thiamine - C00378 Threonine Threonine - C00188 Thymidine Thymidine 5789 Thyroxine Thyroxine - C01829 TMA.1 Trimethylamine 1146 - TMA.2 Trimethylamine 1146 - TMAOd9 - - - TMNO Trimethylamine N-oxide - C01104 trans-HYP trans-hydroxyproline - C01157 Triidothyronine Liothyronine - C02465 Tryptophan Tryptophan - C00078 Tyrosine Tyrosine - C00082 Uridine Uridine - C00299 Valine Valine - C00183 Valine-d8 Valine - C00183 α-keto-β-methylvaleric acid.1 (S)-3-Methyl-2-oxopentanoic acid 439286 - α-keto-β-methylvaleric acid.2 (S)-3-Methyl-2-oxopentanoic acid 439286 - α-ketoisocaproic acid.1 Ketoleucine 70 - α-ketoisocaproic acid.2 Ketoleucine 70 - METABOLITES_END #END