#METABOLOMICS WORKBENCH Linyan_20231216_231443 DATATRACK_ID:4530 STUDY_ID:ST003027 ANALYSIS_ID:AN004962 PROJECT_ID:PR001876 VERSION 1 CREATED_ON December 26, 2023, 12:02 am #PROJECT PR:PROJECT_TITLE NMR- and MS-based omics reveal characteristic metabolome atlas and optimize PR:PROJECT_TITLE biofluid earlydiagnostic biomarkers for esophageal squamous cell carcinoma PR:PROJECT_SUMMARY Metabolic changes precede malignant histology. However, it remains unclear PR:PROJECT_SUMMARY whether detectable characteristic metabolome exists in esophageal squamous cell PR:PROJECT_SUMMARY carcinoma (ESCC) tissues and biofluids for early diagnosis. We conducted NMR- PR:PROJECT_SUMMARY and MS-based metabolomics on 1,153 matched ESCC tissues, normal mucosae, pre- PR:PROJECT_SUMMARY and one-week post-operative sera and urines from 560 participants across three PR:PROJECT_SUMMARY hospitals, with machine learning, logistic regression and WGCNA. Aberrations in PR:PROJECT_SUMMARY 'alanine, aspartate and glutamate metabolism' proved to be prevalent throughout PR:PROJECT_SUMMARY the ESCC evolution, and were reflected in 16 serum and 10 urine metabolic PR:PROJECT_SUMMARY signatures that were consistently identified by NMR and MS in both discovery and PR:PROJECT_SUMMARY validation sets. NMR-based simplified panels of any five serum or urine PR:PROJECT_SUMMARY metabolites outperformed clinical serological tumor markers (AUC = 0.984 and PR:PROJECT_SUMMARY 0.930, respectively), and were effective in distinguishing early-stage ESCC in PR:PROJECT_SUMMARY test set (serum accuracy = 0.994, urine accuracy = 0.879). Collectively, PR:PROJECT_SUMMARY NMR-based biofluid screening can reveal characteristic metabolic events of ESCC PR:PROJECT_SUMMARY and be feasible for early detection (ChiCTR2300073613). PR:INSTITUTE Radiology Department, Second Affiliated Hospital, Shantou University Medical PR:INSTITUTE College, Shantou PR:LAST_NAME Lin PR:FIRST_NAME Yan PR:ADDRESS No. 69, Dongxia North Road, Shantou, Guangdong, China PR:EMAIL 994809889@qq.com PR:PHONE +86 18823992148 #STUDY ST:STUDY_TITLE NMR- and MS-based omics reveal characteristic metabolome atlas and optimize ST:STUDY_TITLE biofluid earlydiagnostic biomarkers for esophageal squamous cell carcinoma ST:STUDY_TITLE (part-Ⅳ) ST:STUDY_SUMMARY Metabolic changes precede malignant histology. However, it remains unclear ST:STUDY_SUMMARY whether detectable characteristic metabolome exists in esophageal squamous cell ST:STUDY_SUMMARY carcinoma (ESCC) tissues and biofluids for early diagnosis. We conducted NMR- ST:STUDY_SUMMARY and MS-based metabolomics on 1,153 matched ESCC tissues, normal mucosae, pre- ST:STUDY_SUMMARY and one-week post-operative sera and urines from 560 participants across three ST:STUDY_SUMMARY hospitals, with machine learning, logistic regression and WGCNA. Aberrations in ST:STUDY_SUMMARY 'alanine, aspartate and glutamate metabolism' proved to be prevalent throughout ST:STUDY_SUMMARY the ESCC evolution, and were reflected in 16 serum and 10 urine metabolic ST:STUDY_SUMMARY signatures that were consistently identified by NMR and MS in both discovery and ST:STUDY_SUMMARY validation sets. NMR-based simplified panels of any five serum or urine ST:STUDY_SUMMARY metabolites outperformed clinical serological tumor markers (AUC = 0.984 and ST:STUDY_SUMMARY 0.930, respectively), and were effective in distinguishing early-stage ESCC in ST:STUDY_SUMMARY test set (serum accuracy = 0.994, urine accuracy = 0.879). Collectively, ST:STUDY_SUMMARY NMR-based biofluid screening can reveal characteristic metabolic events of ESCC ST:STUDY_SUMMARY and be feasible for early detection (ChiCTR2300073613). ST:INSTITUTE Radiology Department, Second Affiliated Hospital, Shantou University Medical ST:INSTITUTE College, Shantou ST:LAST_NAME Lin ST:FIRST_NAME Yan ST:ADDRESS No. 69, Dongxia North Road, Shantou, Guangdong, China ST:EMAIL 994809889@qq.com ST:PHONE +86 18823992148 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #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 - measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-1) Fator:Early stage ESCC RAW_FILE_NAME=Data07-BQ-ZY20221130-600MRM-RZZ-Sample-1.mzML SUBJECT_SAMPLE_FACTORS - measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-2) Fator:Early stage ESCC RAW_FILE_NAME=Data07-BQ-ZY20221130-600MRM-RZZ-Sample-2.mzML SUBJECT_SAMPLE_FACTORS - measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-3) Fator:Early stage ESCC RAW_FILE_NAME=Data07-BQ-ZY20221130-600MRM-RZZ-Sample-3.mzML SUBJECT_SAMPLE_FACTORS - measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-4) Fator:Early stage ESCC RAW_FILE_NAME=Data07-BQ-ZY20221130-600MRM-RZZ-Sample-4.mzML SUBJECT_SAMPLE_FACTORS - measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-5) Fator:Early stage ESCC RAW_FILE_NAME=Data07-BQ-ZY20221130-600MRM-RZZ-Sample-5.mzML SUBJECT_SAMPLE_FACTORS - measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-6) Fator:Early stage ESCC RAW_FILE_NAME=Data07-BQ-ZY20221130-600MRM-RZZ-Sample-6.mzML SUBJECT_SAMPLE_FACTORS - measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-7) Fator:Early stage ESCC RAW_FILE_NAME=Data07-BQ-ZY20221130-600MRM-RZZ-Sample-7.mzML SUBJECT_SAMPLE_FACTORS - measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-8) Fator:Early stage ESCC RAW_FILE_NAME=Data07-BQ-ZY20221130-600MRM-RZZ-Sample-8.mzML SUBJECT_SAMPLE_FACTORS - measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-9) Fator:Early stage ESCC RAW_FILE_NAME=Data07-BQ-ZY20221130-600MRM-RZZ-Sample-9.mzML SUBJECT_SAMPLE_FACTORS - measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-10) Fator:Early stage ESCC RAW_FILE_NAME=Data07-BQ-ZY20221130-600MRM-RZZ-Sample-10.mzML SUBJECT_SAMPLE_FACTORS - measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-11) Fator:Early stage ESCC RAW_FILE_NAME=Data07-BQ-ZY20221130-600MRM-RZZ-Sample-11.mzML SUBJECT_SAMPLE_FACTORS - measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-12) Fator:Early stage ESCC RAW_FILE_NAME=Data07-BQ-ZY20221130-600MRM-RZZ-Sample-12.mzML SUBJECT_SAMPLE_FACTORS - measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-13) Fator:Early stage ESCC RAW_FILE_NAME=Data07-BQ-ZY20221130-600MRM-RZZ-Sample-13.mzML SUBJECT_SAMPLE_FACTORS - measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-14) Fator:Early stage ESCC RAW_FILE_NAME=Data07-BQ-ZY20221130-600MRM-RZZ-Sample-14.mzML SUBJECT_SAMPLE_FACTORS - measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-15) Fator:Early stage ESCC RAW_FILE_NAME=Data07-BQ-ZY20221130-600MRM-RZZ-Sample-15.mzML SUBJECT_SAMPLE_FACTORS - measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-16) Fator:Early stage ESCC RAW_FILE_NAME=Data07-BQ-ZY20221130-600MRM-RZZ-Sample-16.mzML SUBJECT_SAMPLE_FACTORS - measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-17) Fator:Normal tissue RAW_FILE_NAME=Data07-BQ-ZY20221130-600MRM-RZZ-Sample-17.mzML SUBJECT_SAMPLE_FACTORS - measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-18) Fator:Normal tissue RAW_FILE_NAME=Data07-BQ-ZY20221130-600MRM-RZZ-Sample-18.mzML SUBJECT_SAMPLE_FACTORS - measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-19) Fator:Normal tissue RAW_FILE_NAME=Data07-BQ-ZY20221130-600MRM-RZZ-Sample-19.mzML SUBJECT_SAMPLE_FACTORS - measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-20) Fator:Normal tissue RAW_FILE_NAME=Data07-BQ-ZY20221130-600MRM-RZZ-Sample-20.mzML SUBJECT_SAMPLE_FACTORS - measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-21) Fator:Normal tissue RAW_FILE_NAME=Data07-BQ-ZY20221130-600MRM-RZZ-Sample-21.mzML SUBJECT_SAMPLE_FACTORS - measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-22) Fator:Normal tissue RAW_FILE_NAME=Data07-BQ-ZY20221130-600MRM-RZZ-Sample-22.mzML SUBJECT_SAMPLE_FACTORS - measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-23) Fator:Normal tissue RAW_FILE_NAME=Data07-BQ-ZY20221130-600MRM-RZZ-Sample-23.mzML SUBJECT_SAMPLE_FACTORS - measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-24) Fator:Normal tissue RAW_FILE_NAME=Data07-BQ-ZY20221130-600MRM-RZZ-Sample-24.mzML SUBJECT_SAMPLE_FACTORS - measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-25) Fator:Normal tissue RAW_FILE_NAME=Data07-BQ-ZY20221130-600MRM-RZZ-Sample-25.mzML SUBJECT_SAMPLE_FACTORS - measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-26) Fator:Normal tissue RAW_FILE_NAME=Data07-BQ-ZY20221130-600MRM-RZZ-Sample-26.mzML SUBJECT_SAMPLE_FACTORS - measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-27) Fator:Normal tissue RAW_FILE_NAME=Data07-BQ-ZY20221130-600MRM-RZZ-Sample-27.mzML SUBJECT_SAMPLE_FACTORS - measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-28) Fator:Normal tissue RAW_FILE_NAME=Data07-BQ-ZY20221130-600MRM-RZZ-Sample-28.mzML SUBJECT_SAMPLE_FACTORS - measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-29) Fator:Normal tissue RAW_FILE_NAME=Data07-BQ-ZY20221130-600MRM-RZZ-Sample-29.mzML SUBJECT_SAMPLE_FACTORS - measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-30) Fator:Normal tissue RAW_FILE_NAME=Data07-BQ-ZY20221130-600MRM-RZZ-Sample-30.mzML SUBJECT_SAMPLE_FACTORS - measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-31) Fator:Normal tissue RAW_FILE_NAME=Data07-BQ-ZY20221130-600MRM-RZZ-Sample-31.mzML SUBJECT_SAMPLE_FACTORS - measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-32) Fator:Normal tissue RAW_FILE_NAME=Data07-BQ-ZY20221130-600MRM-RZZ-Sample-32.mzML #COLLECTION CO:COLLECTION_SUMMARY Tissue samples, including tumor and normal areas 5 cm away, were obtained under CO:COLLECTION_SUMMARY the guidance of experienced pathologists without compromising the patients' CO:COLLECTION_SUMMARY pathology examinations. The collected tissue was rinsed with PBS to avoid CO:COLLECTION_SUMMARY contamination, excess moisture was removed, and it was rapidly frozen in liquid CO:COLLECTION_SUMMARY nitrogen to arrest enzymatic or chemical reactions. Samples were stored at CO:COLLECTION_SUMMARY −80°C until metabolite extraction. CO:COLLECTION_PROTOCOL_FILENAME Tissue_collection_uploaded.pdf CO:SAMPLE_TYPE Tissue CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY None #SAMPLEPREP SP:SAMPLEPREP_SUMMARY For LC/MS-MS, 1000 μL of acetonitrile-methanol-H2O (2:2:1, containing isotope SP:SAMPLEPREP_SUMMARY internal standards) was added to 50 mg samples. The samples were then SP:SAMPLEPREP_SUMMARY homogenized, sonicated, and this process was repeated three times. After SP:SAMPLEPREP_SUMMARY incubating the samples at -40 °C for 2 h, they were centrifuged at 12,000 rpm SP:SAMPLEPREP_SUMMARY for 15 min at 4 °C. Subsequently, 800 μL of supernatant from each sample was SP:SAMPLEPREP_SUMMARY transferred to a new EP tube and dried using a centrifugal concentrator. Next, SP:SAMPLEPREP_SUMMARY 160 μL of 60% acetonitrile was added to reconstitute the dried samples. The SP:SAMPLEPREP_SUMMARY mixture was vortexed for 30 s, and sonicated in an ice-water bath for 5 mins, SP:SAMPLEPREP_SUMMARY followed by centrifugation at 12,000 rpm for 15 mins at 4 °C. Finally, 100 μL SP:SAMPLEPREP_SUMMARY of supernatant from each sample was transferred into glass vials for LC-MS/MS SP:SAMPLEPREP_SUMMARY analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Normal phase CH:INSTRUMENT_NAME Waters Acquity H-Class CH:COLUMN_NAME Waters ACQUITY UPLC BEH HILIC (150 x 2.1mm,1.7um) CH:SOLVENT_A ddH2O:Acetonitrile=8:2, 10 mmol/LAmmonium acetate CH:SOLVENT_B Acetonitrile:ddH2O=9:1, 10 mmol/LAmmonium acetate CH:FLOW_GRADIENT 85% (vol/vol) B: 0.0 min, 85% B to 30% B:3.0 min, 30% B to 2% B:12.0 min, 2% CH:FLOW_GRADIENT B:15.0 min, 2% B to 85% B: 16.0 min, 85%: 23.0 min CH:FLOW_RATE Approximately 350–400 µl/min (back pressure should not exceed ~3,000 p.s.i. CH:FLOW_RATE at 2% (vol/vol) B) CH:COLUMN_TEMPERATURE 475°C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex 6500 QTrap MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:MS_COMMENTS All the MS data acquisition and quantitative analysis of target compounds in MS:MS_COMMENTS this project were completed by SCIEX Analyst Work Station Software (1.7.2) and MS:MS_COMMENTS BIOTREE Bio Bud (2.1.4). The final concentration CF (Final Concentration, MS:MS_COMMENTS μmol/L) was directly measured by the instrument. The concentration CC MS:MS_COMMENTS (Calculated Concentration, μmol/L) multiplied by the dilute release factor page MS:MS_COMMENTS 6 / 11 Dil (Dilution Factor), in μmol/L. The target metabolite concentration CM MS:MS_COMMENTS (Metabolite Concentration, nmol/g) in the sample is equal to the final measured MS:MS_COMMENTS concentration CF times the final sample volume VF (Volume, μL) and the MS:MS_COMMENTS concentration factor CF of the sample during the pretreatment process, divided MS:MS_COMMENTS by the sample mass MS (Weight, mg), in nmol/g. NA indicated that no target MS:MS_COMMENTS metabolites were detected in the sample. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS m/z MS_METABOLITE_DATA_START Samples measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-1) measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-2) measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-3) measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-4) measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-5) measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-6) measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-7) measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-8) measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-9) measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-10) measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-11) measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-12) measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-13) measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-14) measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-15) measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-16) measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-17) measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-18) measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-19) measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-20) measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-21) measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-22) measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-23) measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-24) measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-25) measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-26) measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-27) measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-28) measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-29) measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-30) measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-31) measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-32) Factors Fator:Early stage ESCC Fator:Early stage ESCC Fator:Early stage ESCC Fator:Early stage ESCC Fator:Early stage ESCC Fator:Early stage ESCC Fator:Early stage ESCC Fator:Early stage ESCC Fator:Early stage ESCC Fator:Early stage ESCC Fator:Early stage ESCC Fator:Early stage ESCC Fator:Early stage ESCC Fator:Early stage ESCC Fator:Early stage ESCC Fator:Early stage ESCC Fator:Normal tissue Fator:Normal tissue Fator:Normal tissue Fator:Normal tissue Fator:Normal tissue Fator:Normal tissue Fator:Normal tissue Fator:Normal tissue Fator:Normal tissue Fator:Normal tissue Fator:Normal tissue Fator:Normal tissue Fator:Normal tissue Fator:Normal tissue Fator:Normal tissue Fator:Normal tissue Urea 200.671176 118.80679 96.810844 111.621708 161.927929 196.957386 305.308204 128.342848 170.909146 152.171711 217.083136 179.872299 183.403076 164.161614 114.205204 203.333733 185.000718 127.196667 126.203118 96.287709 216.673036 183.605216 231.191593 151.052758 188.204829 132.499712 243.10534 174.816749 181.55718 145.005048 113.67674 214.631983 Ethanolamine 8.608439 10.798518 21.118616 11.535894 13.206767 16.422674 13.842145 18.00313 4.963916 14.215465 14.899849 13.11312 14.835567 18.561947 13.960285 19.163454 4.853946 8.67338 6.892092 6.34237 5.692206 5.640251 10.160945 5.585515 9.150429 5.860971 5.165101 5.053279 5.092727 6.576865 6.731221 5.156845 Imidazole 0.073529 0.146124 0.161791 0.123544 0.133406 0.122403 0.157562 0.136525 0.146788 0.113244 0.12599 0.133257 0.122348 0.135035 0.132629 0.135665 0.091431 0.099935 0.093788 0.098021 0.111057 0.092222 0.099886 0.146512 0.134352 0.12601 0.114289 0.083584 0.119088 0.115854 0.109601 0.101442 Pyrrolidine 0.000498 0.002827 0.002338 0 0 0 0 0.014862 0.004491 0 0.006517 0 0 0.010915 0 0 0.000938 0 0.009229 0 0 0 -0.000032 0 0.006654 0 0.009464 0.004686 0 0.003985 0.000206 0.001537 Butylamine 1-Aminopropan-2-ol 0 0.065392 0.057394 0 0.134116 0.017228 0 0.250009 0 0 0.023052 0 0 0.028139 0 0 0.017907 0.028519 0.073277 0 0 0.019499 0 0.023828 0.025452 0 0.018615 0 0 0.023693 0.019308 0.018761 Trimethylamine N-oxide 0.481 0.764424 2.058133 0.418548 3.049586 1.432942 0.483999 0.395494 2.013189 0.38291 0.609913 0.590784 0.950643 0.280616 0.383263 0.98138 0.375783 0.552528 3.457238 0.476838 3.228445 1.636328 0.535109 0.360811 1.574223 0.133261 0.618216 0.730608 0.727672 0.086729 0.351424 1.207736 L-Glycine 43.493508 80.282945 63.785369 79.470438 60.756398 61.105199 55.349615 76.483558 46.253213 62.800777 58.009937 54.23975 70.405182 74.019888 91.877818 55.670154 41.084995 50.214677 54.332944 62.811693 45.556763 49.758273 50.600044 39.537476 44.796308 49.925619 41.991124 39.18353 45.502038 53.442917 62.828004 56.464094 Isoamylamine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Morpholine Sarcosine 1.207559 1.021214 0.767242 0 0.913994 0.536496 2.827002 2.16139 0.257202 0.711372 0.672923 0.846644 3.180907 0.86 0.477336 0.56626 0.312029 0.509596 1.067397 1.156768 0.773252 0.277709 3.129335 2.549254 2.000675 0.983257 1.007117 0.648888 1.698785 0.665782 0.872205 1.229902 L-Alanine 109.59242 114.690008 48.734155 63.72857 65.022642 51.540197 70.012717 116.031225 49.949187 62.789633 61.980255 34.470594 48.366129 55.9403 125.004143 50.091022 28.841561 80.644621 125.894518 66.276521 68.563951 61.882548 79.893902 63.450054 71.086776 68.271513 60.907359 42.041368 66.571247 63.120088 79.432519 128.094291 beta-Alanine 1.68809 1.597558 1.487055 1.099807 1.248378 2.477782 2.155966 2.577208 0.453508 1.97716 1.179039 2.012516 0.979551 1.990487 1.818421 1.129177 0.941449 1.978086 1.185074 1.247627 0.924474 1.085948 1.701838 1.860283 1.556016 1.806703 1.517709 0.882183 1.16126 1.406006 1.221735 1.495951 Glyceraldehyde 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2-Piperidone 0.44071 4.062498 0.303671 0.277909 0.251163 1.094732 0.18171 1.541638 0.592165 0.722268 0.359719 0.220543 0.778735 0.862087 1.081051 0.326181 0.374134 1.575307 0.409767 0.585218 0.191277 0.934021 0.220619 0.967324 0.422015 0.764391 0.489453 0.329933 0.617808 0.992929 1.037575 0.318821 Cyclohexylamine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Choline 39.790836 45.916157 61.409695 64.223063 72.357546 68.352218 54.129195 50.602378 37.813085 81.787848 54.709641 66.27438 67.291772 63.915224 62.751638 68.19592 33.723124 38.21413 33.922895 37.28272 54.57224 45.190816 48.792219 34.53727 44.282249 45.027776 44.628592 34.257282 37.870136 42.451633 42.851788 42.38797 N,N-Dimethylglycine 0.411879 0.239382 0.323136 0.23837 0.297602 0.239665 0.388499 0.329808 0.206862 0.386283 0.413892 0.299879 0.632243 0.52812 0.23359 0.599068 0.308404 0.140178 0.258971 0.309423 0.22493 0.15103 0.364142 0.351179 0.245229 0.284485 0.292112 0.326304 0.459412 0.386965 0.254914 0.297523 L-2-Aminobutyric acid -0.383384 0.630503 0 0 0 0 -0.299395 -0.474178 0 0 -0.437624 0 0 0 0 0 0 -0.485495 -0.490617 0 0 0 0 -0.342144 0 0 0 0 0 0 -0.050051 -0.489714 2-Aminoisobutyric acid 3-Aminoisobutyric acid 5.505316 1.797076 1.504875 1.025002 1.558949 0.99567 0.7216 0.510036 0.175126 0.84744 0.258464 0.6748 0.230655 3.788523 0.166056 0.920592 1.186415 2.655249 5.162213 6.378878 4.208117 3.166864 3.258988 4.458408 3.771768 5.154299 2.839441 3.946873 0.755259 3.272854 0.993143 3.431195 4-Aminobutyric acid 1.100415 2.831999 1.015483 0.367055 1.644952 2.560643 2.154669 0.779442 0.621624 1.834159 1.068647 2.059453 1.326144 3.295443 1.76825 1.255148 0.442114 1.969376 1.792481 1.320138 0.831519 0.744293 1.921827 1.107926 1.896629 1.075128 1.124542 0.763324 1.5361 1.336081 1.252898 1.475805 Diethanolamine 0.024792 0.003118 0.007165 -0.000924 0.039766 0.016142 0.040267 -0.004915 -0.012707 0.014668 -0.009982 -0.001023 -0.004492 0.023166 0.032902 0.032279 0.022475 0.000608 -0.012268 0.042853 -0.001363 -0.00856 -0.0055 0.003951 0.008745 0.013473 0.047141 -0.011065 0.002999 0.029958 0.030324 0.02691 L-Serine 40.700258 93.201795 67.238267 82.785992 94.277157 50.720588 50.116331 115.05966 43.246715 68.453662 64.309936 44.345851 70.815861 68.708178 101.763655 51.502708 27.301084 71.508986 56.047026 67.653142 60.632866 56.97138 53.811309 40.111547 52.718075 52.094364 40.94496 34.37516 62.264016 60.414599 54.667178 57.875514 Hypotaurine 7.584048 5.334054 5.211696 3.402619 4.619761 3.697631 6.403921 5.82335 3.39999 6.081015 3.21483 4.573904 4.256523 6.696591 4.516773 4.369286 2.775051 5.678465 8.124063 5.618722 5.629102 3.414332 5.463824 5.457442 7.97966 5.296536 5.43071 3.813811 6.517282 5.562269 4.0958 8.204767 Cytosine 0.012157 0.022747 0.02247 0.012494 0.011858 0.011208 0.012997 0.016322 0.009503 0.014718 0.011659 0.012144 0.008385 0.02168 0.024552 0.00834 0.010767 0.014286 0.038609 0.015744 0.009614 0.007945 0.024181 0.009485 0.022296 0.014085 0.010034 0.005584 0.010373 0.014783 0.018309 0.029248 Histamine 15.979509 9.823845 8.625992 1.754952 1.534956 9.847993 18.192914 7.202759 18.927508 5.500239 12.603242 12.024939 14.726164 19.919067 9.151106 15.430802 12.555064 14.512561 10.684296 15.458951 10.801567 11.208687 24.120421 19.361003 12.788991 14.797155 13.715253 17.344549 10.441464 13.989159 12.382636 15.905365 Creatinine 9.323483 6.305407 6.409111 5.962251 7.847903 7.350074 11.481034 8.881281 7.233564 11.15647 8.872029 6.759754 8.088505 9.981326 5.427129 11.862198 7.025809 5.841004 6.205452 6.832266 6.505338 7.282419 15.511399 8.584647 6.398596 9.933567 7.684724 7.588933 6.253382 7.657116 6.905335 7.549702 L-Proline 58.447435 133.485115 92.951687 58.36565 111.196805 66.121029 91.052379 109.407074 29.492937 100.232455 102.004921 54.194365 65.38005 95.381136 88.670732 114.920251 28.688382 52.157561 55.751128 57.4062 32.052335 27.87379 53.488526 47.995343 35.980148 31.281458 53.924089 20.967629 29.265097 62.812975 50.998561 67.909842 Homocysteine thiolactone 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Betaine 13.847993 16.600135 19.790562 4.069553 11.813064 14.732449 13.700445 24.849348 4.940277 27.922476 14.264439 13.00245 26.683998 15.547349 7.63428 18.709559 9.090525 5.876328 4.961303 5.280913 4.645532 4.827667 5.44839 8.45861 6.062388 8.373599 5.976031 8.018021 7.645568 6.08547 8.333453 5.214955 Norvaline 0.078509 0.167098 0.0616 0.003337 0.222976 0.021239 0.267827 0.100779 -0.02236 0.065714 0.059073 -0.004654 0.045773 0.120629 -0.002668 0.066887 0.02003 0.053512 0.033603 0.035812 0.003745 0.002385 0.175504 0.008869 0.037143 0.047439 0.016829 -0.008077 0.030144 0.093857 0.061518 0.061745 L-Valine 84.633419 160.742935 103.923582 41.86283 148.708573 79.610368 148.028166 208.416875 48.576318 141.089007 94.866353 65.704931 97.120132 86.532925 81.780324 131.696377 34.834451 95.638419 73.962644 66.516767 69.536889 51.566803 106.347645 98.482525 84.108945 68.357947 52.439457 47.326587 56.109306 57.122946 51.294315 96.751543 N-Acetylglycine 0.518332 0.979547 0.452846 0 0.496936 0.879632 0.670334 0.427259 0.659907 0.512811 0.397433 0.920259 0 1.035437 1.349229 1.581837 0.286066 0.883317 0.424917 0.387357 0.391889 0.839422 0.753376 0.456577 0.669658 0.353166 0.338254 0.83424 0 0.483993 1.397263 1.263331 5-Aminovaleric acid 5.782784 11.003147 11.715241 0.60011 11.802785 13.138948 4.495179 14.090744 1.602581 6.551543 5.524356 1.433921 1.949696 8.084947 6.040925 0.715539 3.744792 9.387195 11.869828 2.448083 3.883963 5.971494 9.004869 8.426605 6.466271 4.180238 4.72442 3.982118 6.639302 5.586162 3.956227 4.692785 L-Allothreonine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 L-Threonine 31.440027 65.830563 48.692002 44.743192 60.848894 39.129398 45.489097 70.034205 26.810464 49.530698 45.248156 28.234603 46.863688 35.287603 53.971397 35.228695 17.341247 41.676056 49.523362 31.24223 33.828491 30.612747 40.907455 23.437289 31.555353 29.892807 24.581301 13.698552 37.02178 25.176556 26.228109 36.171169 L-Homoserine Purine 0 0 0.004589 0 0.003334 0 0 0.004993 0 0 0 0 0 0 0 0.001551 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Phenylethylamine Nicotinamide 4.52174 14.916891 15.429474 11.561162 9.416192 14.526025 15.88539 29.505356 7.907938 12.358476 14.786499 11.440353 15.777584 18.08243 16.174531 12.698432 4.249798 4.887387 5.818256 6.696446 5.984062 7.240701 8.595502 3.819006 8.523579 5.970955 5.324776 2.704196 4.342287 6.759065 5.624337 4.848092 Nicotinic acid 0.010673 0.144418 0.50966 0.013979 0.339953 0.049878 0.016727 0.345046 0.066538 0.10214 0.068826 0.013586 0.015157 0.041998 0.01544 0.016306 0.022872 0.038859 0.027012 0.022886 0.014051 0.015723 0.017502 0.041961 0.029996 0.020961 0.01574 0.026835 0.017569 0.018154 0.028931 0.017062 5-Methylcytosine Taurine 120.843952 75.254864 96.925405 66.976721 60.712312 104.5516 117.296228 95.491562 118.25989 101.708342 87.804966 96.458658 90.528539 114.661069 113.500125 98.559931 73.465909 95.204938 112.969429 98.993596 104.831152 107.239492 108.135674 87.978471 126.093759 90.513826 101.331517 95.935876 100.01066 94.097166 100.0878 114.074381 Maltol 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Thymine Imidazoleacetic acid 0.048778 0.023355 0.016301 0.01989 0.014743 0.032226 0.038343 0.021955 0.14364 0.011088 0.033594 0.032343 0.039173 0.070314 0.018207 0.053489 0.043968 0.057584 0.046608 0.040453 0.082292 0.073641 0.108574 0.053138 0.118995 0.072356 0.089789 0.106348 0.124703 0.078967 0.043757 0.089107 Metformin 0 0 0 0 0 0 0 0.073891 0 0 0 0 -0.000119 -0.000332 -0.000201 0 0 -0.000166 0 0 0 0 0 0.193906 0 0 0 0 0 0 0 0 L-Pipecolic acid 0.582895 0.544663 0.34024 0.210629 0.618963 0.254068 0.495702 0.606904 0.143217 0.257514 0.210126 0.241425 0.632158 0.216699 0.514054 0.518988 0.128865 0.23334 0.359598 0.361725 0.335699 0.276548 0.389039 0.501949 0.439582 0.302643 0.226 0.223378 0.129972 0.180131 0.437007 0.787127 L-Pyroglutamic acid 0.106064 0.04088 0.058355 0.02176 0.052842 0.113607 0.166738 0.272887 0.036013 0.036533 0.070385 0.211482 0.059666 0.040873 0.039929 0.050458 0.074593 0.077418 0.082324 0.095836 0.033242 0.078438 0.092998 0.267599 0.08208 0.045781 0.06875 0.246464 0.044637 0.015093 0.051491 0.105391 Mevalonolactone N-Acetylputrescine 0.076053 0.727783 0.375867 0.099913 0.384632 0.309636 0.410172 0.277904 0.009131 0.40416 0.062709 0.285351 0.1005 0.512773 0.108086 0.227864 0.018275 0.075811 0.150978 0.031985 0.012872 0.022144 0.040773 0.070932 0.059048 0.024517 0.022096 0.010781 0.028241 0.030674 0.034743 0.041762 Agmatine 2.83179 5.818219 4.000589 3.664035 5.78281 3.721797 3.437299 5.148871 2.808787 5.059962 5.564923 3.381737 3.720337 4.15981 6.105874 4.217922 3.039984 4.833591 3.366876 3.620809 4.797975 3.52604 4.336918 2.119008 2.251563 3.904048 3.242207 2.453609 3.516478 3.208851 2.582298 3.98946 L-Leucine 35.637392 100.747732 70.452875 39.470328 140.176095 53.609443 66.267311 171.950183 44.325619 86.659388 90.244659 64.503064 67.006614 54.113862 82.573217 54.06214 32.458075 65.975001 38.093445 31.340978 46.445032 28.654452 49.584195 54.183206 41.211029 35.029412 42.045166 28.587096 44.438403 32.140982 22.002995 52.931984 N-Propionylglycine Hydroxyproline 10.878678 13.151516 8.033296 10.258534 9.267993 6.892676 4.734632 7.992959 4.358491 10.170873 11.767106 6.994725 5.045694 3.365908 6.939564 6.04967 4.463198 6.412738 8.743308 10.55502 6.439662 7.491935 4.886531 6.043666 8.265639 6.77401 9.23505 5.399535 3.865391 3.4389 6.818952 9.26146 Creatine 58.729179 77.440128 19.605068 30.111793 29.80282 41.832489 52.943361 84.240519 74.32465 39.173213 41.312544 28.421421 29.422007 51.095959 67.964756 45.510301 22.064382 57.607736 63.955593 52.559883 49.694125 49.708586 50.574565 35.853022 60.556035 46.373341 38.177226 29.532857 45.69438 42.476585 51.965951 66.330328 Aminocaproic acid L-Asparagine 19.702334 51.487723 40.508583 38.498635 58.437691 28.420315 26.037135 76.741877 25.153113 44.383093 43.285563 28.139851 41.164475 35.556446 42.606694 38.019467 12.862133 26.300819 24.21926 20.843587 25.250809 14.702791 18.461236 17.64168 17.643148 17.356445 15.896412 8.606502 24.258088 17.956026 17.897025 27.647854 L-Ornithine 14.046273 19.072953 21.741733 12.844517 34.480673 18.236281 12.661559 16.567748 11.911463 11.497792 18.837504 12.136558 23.623781 9.701369 9.115197 15.995403 9.118437 15.670746 17.928737 12.058382 13.249869 11.600783 12.971158 7.508044 11.148724 13.045769 11.443124 10.187136 17.41083 10.982875 9.55745 10.498611 L-Aspartic acid 192.566525 194.608707 180.285537 76.547382 328.854134 122.617708 113.662177 193.149093 99.540953 146.865604 116.380221 90.335088 157.109615 127.834725 117.976768 88.766784 67.185922 99.191957 148.089558 93.933179 75.89497 125.225748 79.511036 76.143827 126.098741 91.598869 88.435658 68.408138 149.211711 93.113417 139.924215 143.169746 2-Phenylacetamide 0.015181 0.023578 0.022564 0.01076 0.01344 0.014551 0.019718 0.061152 0.012295 0.02055 0.017001 0.015809 0.012951 0.018962 0.040477 0.013945 0.01017 0.013978 0.013056 0.013251 0.013307 0.011478 0.015736 0.011261 0.01618 0.012691 0.013089 0.011155 0.009658 0.012499 0.011651 0.011758 Adenine 0.318268 0.42727 0.149055 0.170338 0.234194 0.142086 0.285577 0.358875 0.212235 0.320747 0.179622 0.066712 0.101698 0.453849 0.419148 0.170803 0.018412 0.274139 0.46549 0.325881 0.178607 0.148893 0.338874 0.151451 0.292539 0.220833 0.214139 0.082922 0.091442 0.288635 0.302953 0.305133 S-Methyl-L-cysteine 1.654507 2.652535 1.044366 0.556994 1.497971 0.660885 0.717715 2.590267 0.585458 0.971784 0.680682 0.328599 1.206789 0.852956 1.477929 1.092547 0.388065 1.044936 1.283495 1.499682 0.96537 0.658774 0.551456 1.701084 1.471901 0.746784 0.514427 0.492226 0.966321 0.7302 1.69299 1.524096 N-Methylnicotinamide 0.000198 0.001658 0.005694 0.000477 0.006072 0.019577 0.008029 0.004262 0.001756 0.000799 0.014722 0.013553 0.003868 0.001267 0.000662 0.003846 0.000418 0.000073 0.000451 0.000112 0.001387 0.000867 0.002111 0.000141 0.002521 0.000088 0.000621 0.000798 0.000158 -0.000035 0.000197 0.000567 Hypoxanthine 16.930644 31.289801 38.775042 27.397072 34.934954 30.795798 38.878397 43.02527 16.744675 35.498394 29.294828 31.537294 34.261162 34.564525 34.411461 31.932132 17.232876 28.861475 17.370055 20.732948 33.339124 24.410144 29.031905 15.824435 19.315254 21.412032 18.802896 15.364122 23.722988 24.559172 20.035845 26.660025 1-Methylnicotinamide 0.425704 1.72238 2.633103 0.906885 0.929456 1.731988 1.70466 1.280745 0.585121 2.70809 2.636875 1.828675 2.191982 1.909219 1.336865 4.177632 0.43453 0.439548 0.383387 0.495435 0.211397 0.332629 0.597426 0.261414 0.842886 0.250137 0.295939 0.209289 0.280511 0.294804 0.50015 0.464476 Hydroxytyrosol 0.01865 0.048128 0.039443 0 0.015581 0.00636 0.020061 0.246971 0 0.040754 0.003338 0.015879 0.012751 0.020026 0.120008 -0.000748 0 0.01697 0.0158 0.030018 0.006332 -0.003368 0.008133 0.01271 0.010509 0.010587 -0.004942 0.00007 -0.00343 0.015332 0.008908 0.008695 Tyramine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Trigonelline 0.006519 0.000526 0.000967 0 0.004059 0.001934 0.005425 0.017906 0.00099 0.005924 0.016388 0.00288 0.002607 0.013217 0.002578 0.007543 0.015469 0.010743 -0.000385 0.010134 0.00203 0.000113 0.0031 0.025704 0 0.002375 0.014466 0.003461 0.001872 0.006936 0.004819 0.001677 Nicotinamide N-oxide 0 0 0 0 0 0 0.001973 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.00204 0 0 0 0 0 0 0 0 0 Urocanic acid 0.009809 0.065213 0.306187 0.003727 0.225245 0.133225 0.019093 0.049288 0.039711 0.121103 0.074978 0.012153 0.015631 0.05251 0.017241 0.066969 0.071502 0.193506 0.073196 0.033313 0.02611 0.028555 0.038728 0.037442 0.033725 0.03706 0.016276 0.00675 0.01371 0.060947 0.037125 0.037629 6-Hydroxynicotinic acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Histidinol O-Phosphoethanolamine 515.00288 531.093789 600.928974 804.758773 376.605037 541.162875 936.952534 668.53425 352.168629 440.745547 530.647973 436.17806 572.916036 727.586374 906.294093 487.310214 198.746678 372.551649 430.853155 418.046206 395.00211 373.224859 457.290369 373.655939 579.769065 366.40936 431.956833 364.230257 407.608727 392.145544 373.628017 436.253289 Ectoine 0.001519 0.000907 0.000971 0.000524 0.001338 0.00122 0.001909 0.003302 0.001119 0.001457 0.001119 0.001168 0.001103 0.001186 0.000479 0.001533 0.001554 0.000407 0.000911 0.000992 0.001107 0.000694 0.001038 0.002378 0.001291 0.001499 0.000798 0.001095 0.000669 0.000667 0.000671 0.00121 1,1-Dimethyl-prolinium 0.032769 0.018785 0.041775 0.0157 0.039016 0.068894 0.117777 0.134734 0.014035 0.061685 0.044932 0.150566 0.029847 0.012379 0.019412 0.111245 0.032635 0.013106 0.020648 0.029118 0.020337 0.040268 0.063656 0.087425 0.004081 0.032892 0.036582 0.107225 0.021456 0.010681 0.01443 0.067475 N-Acetylcadaverine 0.030157 0.329152 0.08443 0 0.162643 0.026483 0.019881 0.087408 0.001017 0.039448 0.007986 0 0.004522 0.021999 0.011504 0.003578 0.006693 0.148494 0.09537 0.028985 0.007453 0.023932 0.012341 0.047613 0.004247 0.006518 0.006515 0.003859 0.026893 0.013472 0.011647 0.019192 Acetylcholine 0.024399 0.004562 0.005298 0.004131 0.00353 0.029516 0.010456 0.003784 0.12664 0.009548 0.064599 0.013827 0.024779 0.025782 0.005609 0.0673 0.02065 0.031327 0.062195 0.026546 0.062065 0.074432 0.046814 0.033718 0.020491 0.033833 0.080917 0.039863 0.034719 0.046109 0.049898 0.06703 Isobutyrylglycine 4-Acetamidobutyric acid 0.045114 -0.001938 0 0 0 0 0.039364 0 0 0.029086 0 0.009163 0.004144 0.314033 0 0 0 0 0 0 0 0 -0.002045 -0.001434 0 0 0 0 0 0 0 0.01751 4-(Trimethylammonio)butanoate 0.808514 1.84985 1.638212 0.686325 2.291303 1.172961 1.138308 3.116059 0.839577 1.775939 1.212866 0.926272 1.28771 0.885372 1.173159 1.116009 0.533904 0.695935 0.870363 0.553559 0.63872 0.454918 0.569521 0.591374 0.972549 0.660968 0.595259 0.45174 0.649354 0.512112 0.458649 0.727505 L-Glutamine 155.202251 175.02368 95.395671 166.220744 153.121367 121.057208 118.323585 166.419707 141.200566 119.596085 136.693687 93.966073 126.403338 146.620198 140.983155 124.625626 71.465992 131.160493 155.896711 180.527834 143.01055 128.477993 151.486053 137.959798 152.782647 123.334764 121.590904 104.463984 128.525404 126.299683 143.881807 173.848203 L-Lysine 25.545508 29.062178 22.924827 23.969924 32.761885 24.833889 23.307776 35.714324 20.264082 25.688356 27.004669 22.975789 21.942306 23.930768 31.147152 22.631661 22.508348 27.651399 23.716322 23.452685 28.791987 22.390024 26.772415 20.767549 18.752949 24.847269 21.420588 20.056964 25.456925 23.747343 18.158744 24.42108 L-Glutamic acid 393.31983 625.737805 546.832599 556.507575 552.321654 335.37878 380.970348 529.536689 410.527479 530.328376 527.127566 288.616723 399.657585 393.684147 547.399794 508.656851 182.946551 231.00591 295.617785 352.644936 298.53994 283.347348 286.62953 245.5246 373.435522 272.158409 273.574988 205.630848 211.390748 225.866339 268.184527 306.548269 6-Methyladenine 3-Methyladenine L-Methionine 17.919334 26.807609 29.965901 12.959494 35.092569 17.025756 47.138668 48.166724 21.187868 33.837469 28.725159 21.349649 23.746567 30.469565 32.763975 41.411184 15.616328 27.80799 13.209593 18.763038 20.508464 16.136366 31.593033 14.393491 12.574256 18.886256 13.143735 9.765998 16.389139 17.044733 17.335767 19.395674 Acetaminophen Guanine 1.055527 2.119386 4.784505 1.306763 2.003177 1.548401 0.564197 0 1.013318 2.920187 2.377408 0.106459 2.93899 2.708565 2.453263 5.177457 1.19854 1.756461 1.502867 1.766646 2.485137 1.878455 2.576106 1.822805 1.032235 1.498651 1.282394 1.022095 1.809245 2.310423 1.733395 2.751152 2-Phenylglycine 0.252169 0.160957 0.36279 0.127364 0.130571 0.266695 0.325789 0.179487 0.430912 0.36523 0.342993 0.180058 0.365769 0.446242 0.236057 1.005055 0.182194 0.246469 0.189773 0.366517 0.291294 0.33373 0.345008 0.265244 0.204958 0.265314 0.261581 0.246703 0.195841 0.306387 0.299925 0.374004 Mercaptopurine Oxypurinol Xylitol Cystamine 0.043723 0.044184 0.04517 0.042959 0.045226 0.043115 0.044367 0.046231 0 0.04587 0.04507 0 0 0.044631 0 0.048905 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.043158 Octopamine Dopamine L-Cysteinesulfinic acid 0.300995 2.060084 1.576818 1.034649 4.803995 1.535513 0.484272 1.383637 0.274513 1.955116 0.843873 2.661131 0.399304 1.056854 0.782025 0.55184 0.559217 0.313473 0.313318 0.365379 0.472741 0.342297 0.234063 0.375953 0.561435 0.550894 0.214668 0.454772 0.450054 0.341754 0.280606 0.367656 Tiglylglycine Nicotyrine 0.001956 0.002158 0.002677 0.002206 0.002295 0.002653 0.003129 0.002799 0.001937 0.002172 0.001971 0.002074 0.002403 0.002669 0.002456 0.001843 0.00175 0 0.002229 0.001961 0.001925 0.002128 0.001975 0.001654 0.002005 0.001876 0.001946 0.001846 0.00181 0.002308 0.001914 0.00176 2-Aminooctanoic acid 0.011874 0.018216 0.006277 0.006007 0.01722 0.003747 0.007517 0.012897 0.004587 0.034216 0.010923 0.007613 0.028912 0.014204 0.018358 0.00786 0.003326 0.006061 0.011992 0.009405 0.010836 0.005244 0.009552 0.008379 0.011899 0.029681 0.00877 0.00828 0.02133 0.015106 0.02084 0.017623 Tryptamine 0 0.000594 0.000595 0 0.001593 0 0 0.001149 0 0.000652 0 0 0 0 0 0 0 0 0 0.000579 0 0 0 0 0 0 0 0 0 0 0 0 D-Alanyl-D-alanine 0.061735 0.210976 0.372045 0.059702 0.115741 0.059483 0.099564 0.699997 0.057967 0.126369 0.119956 0.11346 0.107089 0.125411 0.715297 0.037914 0.05418 0.08257 0.087195 0.0684 0.055167 0.046293 0.081745 0.04844 0.044275 0.041724 0.049869 0.04892 0.055268 0.04474 0.055697 0.050965 4,6-Dihydroxyquinoline Indole-3-carboxylic acid 2-indolecarboxylic acid 0.667805 0.106328 0.733219 1.00019 0.95699 1.358028 1.616306 0.477744 0.611427 1.341104 2.008137 2.04326 0.573982 1.278917 0.449553 2.876151 1.365888 0.7548 0.151182 0.990859 0.415238 0.857807 1.233229 2.244563 1.074319 2.007788 1.774062 1.643774 0.556815 1.01408 0.673864 0.709422 L-Carnitine 10.403839 7.948531 9.378145 7.428204 9.52789 11.398364 13.697361 12.613183 7.731935 12.330084 7.314289 7.303586 11.113929 12.328004 9.491635 12.950434 6.54861 8.889018 6.967905 8.434698 6.398177 7.11431 7.605996 6.576749 7.521086 7.234092 6.718275 6.307499 5.22384 7.225242 7.933348 9.579956 L-2-Aminoadipic?Acid 62.752547 10.976598 18.356961 12.077696 7.818992 15.795618 14.173034 63.985459 4.139068 10.563504 27.059 5.575007 45.300654 14.72735 15.201588 18.138784 8.457801 21.282122 71.321815 70.494241 36.819368 33.467688 80.316003 41.848438 37.196892 24.10336 30.527738 29.746525 33.946525 20.714632 29.526625 57.163247 L-Nicotine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5-Hydroxylysine 0.08354 0.821374 0.925673 0.454069 0.942875 0.322927 0.220139 0.703783 0.101242 1.255343 0.912759 1.036793 0.622746 0.194276 0.442302 0.466971 0.089171 0.109348 0.084848 0.121144 0.148774 0.099627 0.109273 0.058581 0.094231 0.102313 0.100731 0.066114 0.082383 0.082091 0.062999 0.083646 Hordenine 7-Methylguanine 0.040871 0.050938 0.066765 0.055451 0.078268 0.047557 0.053469 0.065208 0.028989 0.053334 0.048752 0.047292 0.045179 0.050737 0.065413 0.051797 0.029585 0.038295 0.043191 0.036078 0.03419 0.028146 0.048151 0.036979 0.031769 0.037428 0.033603 0.030338 0.043739 0.038791 0.036679 0.041367 L-Phenylalanine 22.096719 56.345542 32.298822 18.044074 61.33397 27.146629 44.403878 79.992158 23.666536 38.048176 39.137536 28.98447 30.855188 29.09516 38.308619 25.947319 21.45111 34.635671 22.688815 20.972584 28.563385 20.562904 31.671841 30.370785 17.352085 21.443842 24.065619 17.977801 26.753348 20.372878 14.675057 28.132569 Methionine sulfoxide 0.166423 0.630325 0.835428 0.209468 1.10902 0.80883 0.582927 0.646064 0.180341 1.047543 0.800519 0.331489 0.738318 0.378786 0.430918 0.418415 0.127802 0.652915 0.55135 0.263341 0.245646 0.216903 0.383172 0.223067 0.168737 0.286516 0.19946 0.118993 0.245523 0.181861 0.1688 0.284459 7-Methylxanthine 0.017886 0 0 0 0 0.016329 0 0.011783 0.031563 0 0.014247 0.026034 0 0 0.018379 0 0.013674 0 0 0 0 0.011874 0 0.008859 0.022903 0 0.011484 0.014405 0 0 0.015109 0 1-Methylxanthine 0 0 0 0 0.006642 0.008142 0.006528 0.02674 0.019899 0 0 0 0 0 0.007673 0 0 0 0 0 0 0 0 0 0.01057 0 0 0 0 0 0.006551 0 Pyridoxal -0.000038 0.000432 0.004337 0.00169 0.001172 0.001305 0.112696 0.002407 0.000954 0.015068 0.005879 0.000104 0.000719 0.003034 0.006721 0.004364 0 0.000987 0.000789 0.002583 0.000486 0.000855 0.087067 0.000211 0.005211 0.00805 0.002606 0 0.000276 0.001473 0.00611 0.00273 Pyridoxamine Pyridoxine 0 0 0 0 0 0 0.315853 0 0.000869 0.006913 0 0 0 0 0 0 0 0 0 0 0 0 0.199881 0 0 0.000836 0 0 0 0 0.000822 0 N-(2-Furoyl)glycine 3-Methylhistidine 0.910388 0.243474 0.130303 0.311789 0.434233 0.20373 0.400843 0.642126 0.315503 0.458767 0.515281 0.190498 0.118475 0.197851 0.355051 0.513606 0.405196 0.106819 0.181293 0.398999 0.290921 0.206435 0.347871 0.326132 0.691876 0.355944 0.462754 0.214208 0.105457 0.193738 0.278913 0.875059 Glycylproline 0 0.547502 0.539993 0.252599 0.523453 0.197006 0.277761 0.74789 0.220015 0.377209 0.384265 0.303635 0.244213 0.216242 0.453572 0 0.252244 0.384034 0.211991 0.350367 0.227653 0.19116 0.358373 0.208936 0 0.220384 0.228968 0.207354 0.255187 0.236142 0.233825 0.236041 Acetylleucine 0.005215 0.013505 0.010593 0.002711 0.013407 0.005147 0.007785 0.013962 0.003781 0.004604 0.006673 0.006322 0.004752 0.010323 0.00842 0.003827 0.002677 0.008543 0.011423 0.004161 0.001491 0.003817 0.003594 0.007891 0.010844 0.003527 0.002528 0.002122 0.005204 0.002674 0.003688 0.009814 Quinoline-2-carboxylic acid N-Acetylornithine 0 0 0.172743 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 L-Arginine 38.047768 74.030919 54.184528 48.375448 67.320525 49.489019 45.495894 70.22776 43.944146 62.120448 70.731254 45.435278 45.489354 43.587364 81.415003 54.225517 39.412259 60.192839 43.013118 47.687688 57.137577 48.055904 56.160213 31.1619 32.725619 50.556879 43.277553 32.162576 45.29902 42.040451 38.224068 54.553977 Indole-3-acetic acid 0 1.231066 0 0 0 0.354671 0 0.254351 0.275413 0 0 0 0 0 0 0 0 0.405905 0 0 0 0.286552 0 0.183443 0.526629 0 0 0 0 0 0 0 L-Citrulline 3.722291 8.076496 5.172095 3.706109 9.833231 3.047075 4.237143 3.394144 1.914704 5.444927 3.875311 2.633756 2.052102 4.666495 4.590591 3.219451 2.136471 3.457864 2.159645 3.350374 3.629972 1.745075 3.146471 2.366596 3.352953 2.694686 2.13809 2.249194 2.243738 3.467671 2.904132 3.673954 Guanidinosuccinic acid 0.07905 0.079785 0.085394 0.11503 0.069015 0.166114 0.127402 0.080819 0.095143 0.127248 0.125191 0.154614 0.177304 0.156694 0.138764 0.154929 0.116412 0.077567 0.074029 0.100399 0.095849 0.202901 0.146178 0.083297 0.077266 0.123951 0.110051 0.175703 0.114301 0.135417 0.146409 0.098916 Cotinine 0.001311 0.000576 0.000552 0.000557 0.002839 0.000766 0.001573 0.001091 0.041229 0.001097 0.003508 0.001949 0.012503 0.000909 0.000587 0.00056 0.001398 0.00065 0.000337 0.000741 0.002993 0.001093 0.001547 0.000606 0.055042 0.000744 0.002409 0.001733 0.006034 0.000628 0.000486 0.000397 Serotonin 0.005498 0.011286 0.009732 0.003207 0.00614 0.008013 0.008252 0.005396 0.004225 0.006021 0.005973 0.011303 0.005938 0.007558 0.009065 0.01053 0.002985 0.003308 0.003857 0.005427 0.001119 0.00398 0.005245 0.005628 0.295751 0.002704 0.004971 0.00535 0.002225 0.003174 0.006248 0.004083 D-Mannosamine 0.011383 0.012836 0.013582 0.00389 0.002657 0.018039 0.004206 0.006332 0.008801 0.009865 0.012431 0.006028 0.009326 0.023628 0.006254 0.010327 0.008836 0.014855 0.00518 0.007572 0 0.015368 0.015482 0.0093 0.006722 0.008084 0.006018 0.005372 0.003993 0.006409 0.005072 0.009138 D-Glucosamine D-Galactosamine Carbocysteine 0 0.035332 0.075452 0 0.033417 0.040397 0 0.074466 0.026014 0.053843 0.032396 0.036836 0.028389 0.042059 0.056802 0 0 0 0 0.029364 0 0 0.047915 0.041534 0 0.024979 0.042963 0 0 0 0 0.030043 Paraxanthine 0.085364 0 0 0.001145 0.043522 0.022066 0.079013 0.103418 0.127819 0.154777 0.1003 0.028911 0.091995 0 0.107516 0.097258 0.081744 0 0 0.001328 0.039358 0.020572 0.055434 0.072659 0.101066 0.11312 0.076931 0.027295 0.077251 0 0.097807 0.08367 Theobromine 0.048148 0 0 0.008855 0.002148 0.014075 0.003565 0.063582 0.106327 0.006143 0.058651 0.036174 0.00943 0.002262 0.073035 0.003112 0.033569 0 0 0.001247 0.00501 0.022431 0.003986 0.040306 0.09296 0.003655 0.056294 0.023322 0.008157 0.002188 0.084174 0.004394 Nicotinuric acid Methionine sulfoximine L-Tyrosine 42.585455 52.517175 41.728455 18.659178 67.70853 33.7072 37.108386 90.27726 31.420299 60.455824 43.25378 28.270763 38.171542 40.073458 38.220661 49.550346 29.016206 47.388182 24.366942 30.755705 30.047744 30.769366 34.142959 34.151672 21.959269 37.731283 30.636427 19.294202 30.351029 22.053448 19.915326 32.38069 Sorbitol 1.074825 1.296322 2.232899 0.264789 0.650722 5.060631 1.076192 5.391457 0.505394 1.456606 0.961116 1.614193 2.924206 2.518035 5.270179 0.977481 0.394379 1.997822 1.128669 1.248255 0.502975 0.835382 0.746936 0.993385 0.574031 0.984453 0.681385 0.166093 0.634415 0.917828 1.203904 1.220971 Mannitol 0 0 0 0 0 0 0 2.111016 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Normetanephrine Epinephrine 0.008825 0 0.013775 0 0 0 0.248561 0.004415 0 0 0 0 0 0.008888 0 0.008446 0 0 0.004505 0 0 0 0.290226 0.005259 0 0 0 0 0 0 0 0.006767 O-Phospho-L-Serine 0.443621 0.297003 0.84092 1.06124 1.175483 0.542747 0.514283 0.494579 0.742348 0.856618 0.449524 0.501016 0.748567 0.826556 1.354512 0.611428 0.406911 0.398166 0.680101 0.518833 0.633229 0.684971 0.510744 0.456638 0.762402 0.735971 0.63848 0.621729 0.699848 0.742572 0.510598 0.753938 Glycyl-L-Leucine 0.079961 0.333773 0.332305 0.076688 0.301174 0.102442 0.113546 0.687722 0.103126 0.199916 0.237569 0.135256 0.09578 0.206604 0.633486 0.107367 0.107079 0.169892 0.09578 0.121642 0.230466 0.085262 0.149651 0.157302 0.072629 0.098567 0.106241 0.04747 0.103989 0.111211 0.042025 0.156471 N-Acetylglutamine 0.1268 0.0818 0.056845 0.02769 0.042971 0.058147 0.079777 0.058027 0.030724 0.050938 0.057879 0.03849 0.026081 0.056967 0.03165 0.08354 0.016755 0.064563 0.051264 0.07723 0.042439 0.056449 0.091391 0.087417 0.094872 0.036804 0.031888 0.044737 0.022429 0.056343 0.066911 0.090487 N6-Acetyl-L-lysine 0.050547 0.101437 0.065807 0.016422 0.039609 0.033969 0.05419 0.115608 0.013872 0.026739 0.033976 0.030336 0.02922 0.03965 0.037499 0.020999 0.019862 0.036758 0.051518 0.032322 0.032915 0.040619 0.05067 0.02907 0.064045 0.019265 0.028708 0.024829 0.037843 0.033912 0.027552 0.044214 L-Homoarginine 1.263418 0.519622 0.260406 0.227685 0.418581 0.331435 0.398527 0.365437 0.15476 0.350558 0.264531 0.226328 0.336806 0.202472 0.327266 0.21892 0.47786 0.496298 0.592042 0.415094 0.700567 0.545795 0.713497 0.418232 0.383536 0.705643 0.404444 0.516557 0.543587 0.398769 0.326321 0.60196 N6,N6,N6-Trimethyl-L-lysine 0.21708 0.360059 0.246096 0.238188 0.446899 0.272507 0.270188 0.378231 0.118044 0.291359 0.306832 0.250588 0.250878 0.218894 0.295515 0.169606 0.140764 0.203358 0.298248 0.169917 0.249149 0.178744 0.231838 0.243468 0.269966 0.243685 0.24163 0.198542 0.201933 0.204887 0.177282 0.265844 3-Indolepropionic acid 0.032896 0.087108 0.015951 0.015469 0.023557 0.101647 0.136114 0.020828 0.010114 0.008387 0.005337 -0.000027 0.000144 0 0.002717 0.128253 0.045081 0.058532 0.004107 0.007198 0.003823 0.088523 0.155666 0.03346 0.016009 0.008347 0.011132 0.005287 0.003539 0.001485 0.009689 0.124454 3-Indoleglyoxylic acid 0.001314 0.003956 0.001996 0.000305 0.002781 0.000813 0.00119 0.003337 0.000105 0.002318 0.001237 0.000869 0.001169 0.001004 0.001737 0.000837 0.00048 0.001202 0.001271 0.001056 0.000694 0.000309 0.00104 0.001081 0.001008 0.000936 0.000822 0.000476 0.000863 0.00086 0.000881 0.001525 Homocitrulline 0.107485 0.16443 0.091179 0.062785 0.142979 0.090963 0.072034 0.149496 0.050641 0.063415 0.09647 0.117947 0.077009 0.088869 0.09299 0.080278 0.050114 0.107774 0.085597 0.130522 0.103142 0.094481 0.129624 0.132794 0.089486 0.063178 0.09032 0.110126 0.065278 0.076 0.081396 0.164268 5-Methoxytryptamine 5-Hydroxyindole-3-acetic acid Scopoletin 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.001824 0 0 0 0 Caffeine 0.041902 0.000874 0.001492 0.00074 0.003224 0.006125 0.011616 0.061355 0.057597 0.016913 0.059821 0.012023 0.009791 0.0017 0.065314 0.011282 0.065764 -0.000101 0.001254 0.001235 0.0027 0.014029 0.005727 0.038201 0.045049 0.01538 0.067888 0.010618 0.008073 0.001729 0.045727 0.00973 O-Benzyl-L-serine 2-Amino-2-deoxy-D-gluconic acid 0.010839 0.013918 0.011053 0.007337 0.018695 0.010607 0.012563 0.036164 0.012818 0.011115 0.014828 0.011055 0.01684 0.010882 0.008117 0.012289 0.014135 0.016482 0.015291 0.008275 0.011552 0.012327 0.007177 0 0.012283 0.010654 0.006048 0.011289 0.009455 0.010208 0.008008 0.017359 1,7-Dimethyluric acid 3,7-Dimethyluric acid Selenomethionine L-Dopa Cysteine-S-sulfate 0 0.212019 0 0 0.282153 0 0 0.154939 0 0.182798 0.158467 0 0 0 0 0 0.237694 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 N,N-Dimethylarginine 4.494527 6.053742 5.025416 5.759808 5.597 3.542645 3.908668 8.997969 1.980099 3.948129 3.746773 3.436547 3.444449 5.051198 6.785091 3.052962 1.553565 3.017796 3.209593 4.277879 4.300885 2.844286 3.600995 2.380161 2.824417 3.437614 2.546268 2.340342 2.894739 2.922346 2.704223 3.801732 Indole-3-butyric acid O-Acetylcarnitine 5.705418 7.35637 8.326336 5.072525 5.677617 8.313508 6.711753 7.168938 8.915497 10.450161 8.274158 6.280112 8.731388 11.494935 7.703822 13.836307 5.306924 6.991641 4.985912 8.21702 5.368287 6.322527 6.958374 6.287849 5.156777 6.700749 4.793177 5.84747 3.826728 5.927745 7.063503 5.812754 5-Hydroxytryptophan 0.011288 0.019629 0.003725 0 0.006558 0.006308 0.009619 0.012074 0 0.012565 0.005886 0.004356 0.003737 0.005922 0.003361 0.010877 0.007674 0.002631 0.00402 0.004947 0.00612 0.006298 0.015167 0.008271 0.00775 0.003893 0.003817 0.004542 0 0.004818 0.013086 0.009184 L-Tryptophan 11.396283 20.848739 8.397389 5.614393 16.519048 7.859346 9.807606 16.366714 4.147096 10.366927 11.326147 8.070879 6.53714 6.78914 9.635108 4.15004 5.480118 11.796081 8.071818 6.6289 8.123147 6.733408 8.100734 10.268565 6.32425 6.433138 6.089662 6.193458 7.501083 6.418084 6.493123 9.129137 Panthenol 0 0 0 0 0 0 0 0 0 0 0 0.000097 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5-Methoxyindoleacetate Indole-3-lactic acid 0.017715 0.059187 -0.009959 0 0.09337 0.066379 0.01753 -0.00172 -0.001785 0.101106 0.060027 0.04749 0 0.021689 0.042532 0.003018 0.010466 0.038653 0.069756 0 0 0.047107 0.007508 0.005149 0 0.004137 0.035763 0.049911 0.014376 0.065638 -0.009814 0.041272 N-Acetyl-L-phenylalanine 0 0 0 0 0 0 0 0 0 0 0 0.001653 0 0 0 0 0 0.004617 0 0 0 0 0 0 0 0 0 0 0 0 0 0.008411 Kynurenine 1.713388 6.490814 6.936789 1.014061 8.728162 2.789719 10.779185 17.842946 0.631051 6.059623 3.7524 1.889763 7.118904 1.779579 4.250063 7.316998 0.537313 0.759827 0.994527 0.872507 1.082925 1.260776 1.562094 0.924166 1.320027 0.849714 0.737722 0.912306 0.795497 0.510262 0.613984 1.322075 1,3,7-Trimethyluric acid Propionylcarnitine 1.264793 3.54899 2.837847 0.649173 0.717684 2.321833 1.450463 3.820055 0.862228 0.757914 1.364706 0.758486 1.388085 0.913955 2.986887 0.406627 0.554235 2.23402 1.406866 1.908371 0.844342 0.901038 0.981579 6.497143 1.457924 0.943601 1.666112 1.023828 1.548874 1.666415 1.715741 1.271789 N-Acetyl-5-hydroxytryptamine 0 0 0 0 0 0 0.000439 0.000888 0 0 0 0 0.000366 0 0.000401 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 N,N-Dimethyl-5-methoxytryptamine Abrine gamma-Glutamylalanine 0.370708 0.461006 1.215895 0.179727 0.333359 0.48739 0.353515 0.306102 0.179779 0.419326 0.29862 0.179619 0.239953 0.525159 0.82256 0.27624 0.639084 0.235411 0.294702 0.158133 0.279215 0.470458 0.318545 0.339067 0.27099 0.493035 0.219267 0.167188 0.330177 0.230079 0.226869 0.385131 Pantothenic acid 0.648079 0.290774 0.334512 0.140084 0.368949 0.195551 0.446155 0.911152 0.620183 0.404238 0.318579 0.16325 0.413909 1.08514 0.522881 0.356631 0.341676 0.366812 0.12099 0.389245 0.29525 0.268733 0.462256 0.27237 0.296696 0.349521 0.196731 0.270445 0.183862 0.486323 0.466855 0.225488 O-Succinyl-L-homoserine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 N-Acetyl-D-Glucosamine 0 0.366474 2.026549 0.273843 0.731319 0.373424 0.601277 1.147219 0.295739 1.213223 0.605703 0.74511 0.759418 0.255145 0.370971 0.294836 0 0 0 0 0 0 0.318713 0.315021 0.273869 0 0.228613 0 0.244318 0.270364 0 0.26899 L-Cystathionine 0.723582 1.718735 2.416609 19.142989 3.358222 0.679963 2.277656 5.882072 0.074555 2.123913 2.450539 0.270834 0.872274 8.925627 22.272203 0.242796 0.071508 0.087288 0.759605 0.201727 0.143294 0.068322 0.311623 0.660025 0.942812 0.182672 0.141244 0.082268 0.33619 0.236502 0.224782 0.203819 Glycylphenylalanine 0.043273 0.241353 0.186349 0.027979 0.201319 0.066314 0.103512 0.607077 0.075157 0.079803 0.141294 0.07895 0.063723 0.108908 0.456122 0.074475 0.076714 0.10516 0.042347 0.080475 0.081855 0.067042 0.133992 0.081492 0.028384 0.084549 0.051893 0.032816 0.064722 0.051405 0.048892 0.075337 N-Acetyl-L-tyrosine 3-Hydroxykynurenine -0.117025 0.065679 0.056027 -0.114161 0.132511 0.34113 -0.078739 0.142785 -0.121339 0.139275 -0.080317 0.08934 0 -0.115151 -0.045865 0.784311 -0.127812 0.236871 0 -0.002709 -0.059958 0.079978 0.063103 0.161715 0.001357 0.426963 -0.102793 0.252144 -0.082202 -0.11725 0.301794 0 3-Nitrotyrosine L-Carnosine 3.355143 0.946803 1.248587 0.705801 1.319 2.77431 2.361707 2.50101 1.391561 2.285916 2.246188 2.187424 3.239449 1.954756 1.434332 1.184884 0.989595 11.580716 2.130984 9.218038 2.816109 4.413232 3.635528 2.169603 2.934306 6.234887 3.001131 0.652037 3.707408 5.042291 2.535875 3.336758 Resveratrol Leucyl-Valine 0.002474 0.033802 0.043638 0.002797 0.016325 0.009341 0.005694 0.067042 0.003026 0.021343 0.014909 0.012293 0.015412 0.016701 0.040669 0.005596 0.004663 0.007993 0.007198 0.007539 0.00745 0.003751 0.008642 0.005101 0.002195 0.002566 0.001898 0.002605 0.003965 0.003162 0.003896 0.006466 Melatonin 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5-Methoxytryptophan 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Anserine 1.112031 0 0 0 0 0 0.181816 0.192403 0.169889 0 0 0 0 0.156489 0 0 0.158471 0 0 0.325804 0.358024 0.337998 0.247345 0.172272 0.960967 0.323427 0.424554 0 0 0.15462 0 0.862411 5-methyl-2'-deoxycytidine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Cytidine 0.978639 0.090411 0.703519 0.255201 0.048906 0.434045 0.309622 0.078854 0.950351 0.074514 0.170878 0.299049 0.330366 0.481456 0.175674 0.936021 0.160658 0.187957 0.29425 0.974155 0.553837 1.118339 0.391432 0.940365 1.293341 0.906564 1.873381 1.569294 0.577344 0.707412 0.582671 1.071956 Pseudouridine 0.646424 0.696906 0.569642 0.830401 0.835555 0.46483 0.772613 0.624164 0.466539 0.679345 0.77986 0.539933 0.615527 0.55464 0.659075 0.55942 0.476365 0.510854 0.653467 0.724253 0.57916 0.512702 0.474012 0.567177 0.528586 0.587736 0.725915 0.550852 0.7799 0.715777 0.584608 0.53641 Biotin 0.02513 0.019957 0.019417 0.044732 0.037812 0.031141 0 0.032722 0.030191 0.034285 0.026525 0.025539 0.032447 0.01739 0.031338 0.032412 0.020612 0.022458 0.042479 0.036423 0.025431 0.031737 0.048765 0.040342 0.030221 0.028384 0.037012 0.038962 0.030014 0.018017 0.041896 0.044789 gamma-L-Glutamyl-L-valine 0.026046 0.076928 0.25472 0.026806 0.113198 0.031129 0.050607 0.090164 0.026736 0.053402 0.043298 0.031344 0.041418 0.05082 0.056621 0.0326 0.024454 0.044638 0.039196 0.01371 0.032122 0.037218 0.039353 0.022312 0.030061 0.036118 0.032275 0.021242 0.034188 0.016246 0.025486 0.039364 6-Hydroxymelatonin 2'-Deoxyadenosine 0.002962 0.006365 0.024945 0.003728 0.004696 0.011545 0.006201 0.002172 0.00489 0.005859 0.002878 0.00853 0.004856 0.018365 0.003003 0.007803 0.001925 0.00262 0.002456 0.004052 0.00381 0.005511 0.00229 0.003528 0.006001 0.00353 0.003981 0.005107 0.00324 0.006066 0.002234 0.005212 5-Methylcytidine 5-hydroxymethyl-2'-deoxycytidine Glycerophosphocholine 7.917751 13.781996 15.696355 45.115198 4.510759 8.693564 10.835688 38.171478 4.78686 17.845524 8.23039 11.069185 14.142955 8.45473 27.936043 10.70044 7.86769 6.648355 9.683691 9.243867 1.36292 4.67884 5.810375 7.232382 11.552724 4.764361 9.722668 4.207026 6.803406 7.224054 7.571824 6.096395 N-3-Methyluridine 0 0 0.012616 0 0.011529 0 0 0.01701 0 0.011009 0.013545 0.011324 0 0.010892 0 0 0 0 0 0 0.010884 0 0 0.014084 0 0 0.010546 0 0 0 0 0 Acadesine 0 0.004147 0.023041 0 0.002566 0 0.019808 0.028679 0 0.001601 0.002125 0.004207 0.003767 0.003045 0.015587 0 0.002218 0.009397 0.0323 0.03953 0.004715 0.005992 0.046457 0.001191 0 0 0.01056 0 0.002246 0.012311 0.018949 0.10064 2-Thiocytidine 0.001016 0.001952 0.00306 0.001615 0 0.001309 0.000389 0.000318 0.000765 0.000637 0.000691 0.007376 0.000425 0.008221 0.001081 0.000844 0.00138 0.001234 0.002018 0.001346 0.00173 0.001068 0.00064 0.000774 0.000724 0.00088 0.001296 0.004898 0.000461 0.003848 0.000679 0.001356 D-Glucosamine-6-sulfate Thiamine 0.002424 0.002541 0.01697 0.001323 0.004781 0.015659 0.005027 0.015123 0.001347 0.015324 0.013108 0.015062 0.004377 0.020305 0.005335 0.009061 0 0 0 0 0.003981 0.003645 0.00177 0.000077 0.003432 0.005127 0.000154 -0.000015 0 0.002939 0 0.001263 Threonylphenylalanine 0.01131 0.019139 0.030342 0 0 0 0.007229 0.075536 0.010155 0 0.009225 0.006215 0.007122 0.017006 0.047343 0 0 0.014236 0.022598 0.008995 0.011837 0 0.012402 0.01109 0 0 0.010631 0 0 0 0 0.010313 Adenosine 3.109132 1.727083 1.610309 2.322004 1.391845 1.920727 3.953996 1.56242 5.091235 2.00751 2.079022 1.600644 2.15344 1.640841 1.558409 1.880146 0.401616 1.299192 3.446676 1.906669 1.558597 2.67736 1.808875 2.323111 2.412782 2.705316 1.724236 3.058788 1.200923 1.401974 3.159103 2.352259 N-Acetylcarnosine 0.005278 0 0.002865 0 0.004517 0.005332 0.008395 0.006277 0.002831 0.008607 0.006164 0.00549 0.004056 0.003113 0.002005 0.004859 0.009002 0.010994 0.002502 0.005037 0.005183 0.005259 0.009121 0.007338 0.003268 0.010278 0.006179 0.004251 0.007359 0.003516 0.005743 0.004197 L-Homocystine Estrone 0.096109 0.147806 0.133226 0.072402 0.151737 0.143806 0.139272 0.14258 0.067696 0.113041 0.111459 0.131031 0.131091 0.136298 0.150182 0.12495 0.087711 0.077359 0.086888 0.106473 0.090739 0.084121 0.096825 0.100894 0.118283 0.104626 0.115325 0.115342 0.068439 0.13827 0.103221 0.104451 5-Hydroxymethylcytidine L-Saccharopine 1.324144 0.35533 5.497567 0.60693 0.316396 0.396975 1.355404 0.80216 0.504468 0.327145 0.527256 0.446026 2.086309 1.286169 0.328363 0.353693 0.282699 1.014826 10.181928 2.361107 1.292491 1.491558 1.779292 0.942748 0.850421 1.000516 1.787403 0.750551 0.688204 1.592406 1.485619 0.891992 gamma-Glutamylmethionine 0.018934 0.047412 0.140777 0.036529 0.043527 0.059081 0.063965 0.067245 0.040821 0.063564 0.044568 0.054698 0.039672 0.07743 0.093362 0.049249 0.073434 0.031981 0.01726 0.015351 0.029109 0.045565 0.042012 0.024446 0.029572 0.035481 0.032814 0.022602 0.043556 0.022438 0.016808 0.022658 L-alpha-Aspartyl-L-phenylalanine 0.053357 0.280519 0.297293 0.087314 0.310641 0.163618 0.109404 0.716698 0.067683 0.170948 0.17337 0.163306 0.125245 0.246294 0.492694 0.099673 0.072725 0.139903 0.066565 0.088236 0.104651 0.084673 0.106289 0.125144 0.060094 0.079682 0.082884 0.062374 0.098205 0.068192 0.061397 0.103591 1-Methyladenosine 0.053901 0.058765 0.055036 0.041049 0.085506 0.040899 0.037681 0.072353 0.025143 0.051894 0.048645 0.061738 0.043986 0.054653 0.061224 0.051276 0.031687 0.046587 0.042798 0.048647 0.043213 0.042014 0.049754 0.042142 0.036637 0.041965 0.038876 0.034923 0.05619 0.048609 0.041416 0.053216 8-Hydroxy-2'-deoxyguanosine Guanosine 10.884273 7.028001 14.942298 7.687683 5.026829 10.772912 9.867061 5.712947 21.557776 14.328482 17.609352 10.464795 16.20028 17.697977 11.543908 28.907246 9.008989 8.499211 8.739202 17.106257 14.385496 15.373657 12.431071 11.323968 9.852848 14.290888 13.02968 12.951911 9.942974 16.725521 12.606762 11.979268 Retinal 0.005394 0.002575 0.006358 0.004896 0.006346 0.005206 0.00728 0.007623 0.003568 0.003609 0.005831 0.0049 0.008815 0.004613 0.007901 0.004989 0.002532 0.002004 0.005257 0.003059 0.003466 0.003886 0.003638 0.002009 0.006698 0.003773 0.006156 0.004754 0.001827 0.009284 0.00404 0.006399 Piperine 0.000619 0 0 0.001027 0 0 0.003182 0 0 0 0 0 0 0.000607 0.000741 0 0 0 0 0.001322 0 0 0.004313 0 0 0.000664 0.000687 0 0 0.000635 0.000613 0 Testosterone Dehydroepiandrosterone 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Trimethoprim 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 L-Argininosuccinic Acid 2.586654 2.511747 0.610895 0.552974 0.70517 1.10394 1.295049 1.884639 0.219073 0.967024 0.876358 0.728632 0.85454 1.166848 1.685299 0.596725 0.611417 4.22779 3.088082 1.591479 2.681213 1.339787 1.829272 0.909467 1.457219 2.819201 1.55955 0.949398 2.637202 1.931159 2.527494 3.295442 5'-Deoxy-5'-methylthioadenosine 0.07781 0.287346 0.220396 0.203665 0.271593 0.169481 0.241799 0.326839 0.048469 0.257389 0.257854 0.246517 0.189592 0.171833 0.258733 0.119017 0.025191 0.079505 0.143516 0.107173 0.050434 0.080175 0.150294 0.108034 0.147476 0.086395 0.090931 0.085191 0.109775 0.11698 0.10777 0.096768 2'-O-methylguanosine 0.014299 0.024629 0.023135 0.016321 0.035833 0.014758 0.020547 0.035234 0.00255 0.028681 0.018625 0.015448 0.013918 0.013038 0.026557 0.014703 0.005807 0.013063 0.010355 0.011121 0.007027 0.005607 0.005778 0.015078 0.007791 0.005325 0.008439 0.005664 0.007345 0.013717 0.011111 0.014987 7-Methylguanosine 0 0 0.001458 0 0 0 0 0.000849 0 0.000851 0 0 0 0 0 0.001217 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8-Hydroxyguanosine Adrenosterone 0.010181 0.031001 0.020678 0.011622 0.123446 0.015543 0.014635 0.020177 0.009948 0.019075 0.018517 0.019366 0.013726 0.013415 0.013249 0.010671 0.008145 0.009794 0.006862 0.007706 0.005027 0.011823 0.007745 0.013053 0.012918 0.012421 0.009817 0.00838 0.007911 0.008995 0.01036 0.010978 Tretinoin 3-Iodo-L-tyrosine 0 0.004768 0.016734 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.01511 0.019712 0 0 0 0 0 0 0 0 0 0 0 0 0.001797 Glutathione 1062.211686 1429.296704 858.989438 682.694528 744.2343 680.217569 1183.944011 1503.850769 829.857609 799.159264 573.015174 563.082089 648.337817 684.334329 698.012517 569.72935 51.768309 470.083688 915.811546 729.676359 861.266068 773.156271 620.845851 367.965088 995.887004 416.479297 442.956458 451.818898 593.890027 456.522072 569.41715 737.020836 N-Acetyl-Neuraminic Acid 1.733749 4.494585 4.61249 2.973461 8.457145 3.582969 2.405421 3.531056 1.057469 4.287112 2.178604 1.900779 3.18474 3.314749 5.733992 2.313034 1.392239 2.675255 2.775721 2.963486 3.006568 3.572325 3.125192 3.733578 1.694313 2.057243 4.8474 5.576468 2.452645 2.158377 2.881684 2.253624 N,N-Dimethylguanosine 0.006118 0.009664 0.01379 0.00652 0.016836 0.004198 0.005774 0.011615 0.003088 0.01054 0.008278 0.011408 0.007029 0.009646 0.011797 0.007838 0.004345 0.00799 0.005285 0.007549 0.004745 0.003973 0.004525 0.006637 0.005329 0.004313 0.005296 0.004259 0.00745 0.008492 0.00685 0.007487 Progesterone 5alpha-Pregnane-3,20-dione 0.012563 0.025567 0.03065 0.020301 0.023094 0.021907 0.017388 0.030941 0.011855 0.010179 0.021004 0.018347 0.019614 0.026497 0.020714 0.01142 0.01308 0.011006 0.014464 0.012949 0.010051 0.018908 0.011637 0.010676 0.023121 0.012969 0.009979 0.014004 0.00644 0.012345 0.014481 0.008105 Cytidine-5'-monophosphate 46.141766 45.316602 23.638262 26.877031 27.024897 39.167067 38.682179 32.54817 29.093423 26.606494 25.055998 23.690756 31.564392 32.260226 44.930262 19.889882 6.88247 30.035052 42.883897 29.946568 27.769455 26.920072 36.344423 31.039162 48.838891 25.204076 28.087429 29.208146 30.448256 24.923527 33.220517 47.283653 Acetaminophen glucuronide Nicotinamide mononucleotide 0.617288 0.154139 0.138254 0.319898 0.110785 0.114209 0.174644 0.998329 1.197065 1.253211 0.209012 0.467132 0.142996 0.1507 0.26099 1.577838 0.915509 0.514945 0.283586 1.784364 0.512916 0.349083 0.504931 0.648336 0.300702 0.633108 0.762448 1.360574 0.744107 1.509287 0.921661 0.852068 N-Acetylglucosaminylasparagine 1.806531 3.255435 2.427819 2.569088 2.389301 2.509146 2.550378 2.459814 2.343639 3.107932 2.315491 2.019724 2.162773 2.25079 2.94044 2.240614 0.872199 1.125853 1.59395 1.586572 1.367466 1.53702 1.643318 1.141379 1.880982 1.316122 1.272664 1.031733 1.190583 1.244726 1.549272 1.610473 Thiamine monophosphate 0.043668 0.062776 0.056118 0.080117 0.030954 0.102982 0.038035 0.038854 0.054223 0.070082 0.094481 0.065194 0.056652 0.079137 0.037382 0.069622 0.034983 0.036286 0.035466 0.042011 0.048331 0.066419 0.046157 0 0.056465 0.050962 0.035273 0.033692 0.031249 0.034255 0 0.029826 Corticosterone Adenosine monophosphate 49.415177 69.034916 35.33178 68.088765 63.240198 46.399638 68.355089 66.040254 40.848296 38.417556 32.386282 23.618109 44.588299 28.238004 65.535364 7.72567 1.578356 16.145071 46.530796 25.744784 23.509831 17.591819 38.632132 17.592969 49.362625 16.874708 19.135347 19.969028 18.097595 16.186831 28.937252 35.117707 Inosinic acid 32.120266 68.505138 14.544292 28.486176 76.748313 79.386726 34.646598 8.688472 7.618906 18.651414 9.571086 6.958812 14.504116 24.89673 23.208329 0.936378 0.495985 8.7128 22.136129 12.862493 40.834489 26.289983 18.518703 16.414102 61.278796 18.687424 21.467299 19.602616 23.409817 12.531033 19.694803 38.409973 Chenodeoxycholic acid 0 0 0 0 0 0 0 0 0 0 0 0 0.273859 0 0.187933 0 0 0 0 0 0 0 0 0 0 0 0 0 0.170712 0 0.198004 0 Cortisone 0.001928 0.009809 0.002174 0.004021 0.006172 0.002975 0.003075 0.006336 0.001003 0.004484 0.002516 0.003874 0.002338 0.005621 0.007938 0.003862 0.003562 0.002596 0.004718 0.002946 0.002755 0.002727 0.0033 0.003099 0.002085 0.004573 0.003161 0.002476 0.002221 0.004507 0.002211 0.003552 Hydrocortisone Riboflavin 0.06993 0.181267 0.747521 0.368149 1.090572 0.69168 0.450889 0.90388 0.123932 0.770228 0.414992 1.156594 0.289275 0.483796 0.228051 0.43121 0.132718 0.150591 0.077069 0.057692 0.077151 0.11646 0.150559 0.023895 0.115177 0.039875 0.037559 0.129958 0.071702 0.144673 0.053129 0.044267 S-Adenosyl-L-homocysteine 0.265485 0.463223 0.270427 0.235708 0.272614 0.188292 0.304494 0.523127 0.095239 0.273352 0.208005 0.175277 0.213531 0.249678 0.322089 0.168468 0.073003 0.157901 0.159047 0.191842 0.144494 0.123762 0.252575 0.117976 0.173793 0.144484 0.13404 0.081579 0.204519 0.16121 0.12371 0.145558 S-Adenosylmethionine 6.752463 42.408146 26.032877 17.0057 56.86833 14.949075 17.402781 66.076102 2.777884 33.335774 29.72247 24.352472 20.090698 16.47697 39.64948 12.818108 1.19405 7.599499 14.552577 12.332952 5.96344 5.205659 11.407055 7.462196 13.268973 5.745958 6.710277 6.742878 8.465632 7.552169 7.200292 7.082098 7-Ketocholesterol 0.055954 0.038693 0.017724 0.010185 0.026274 0.014638 0.051126 0.042946 0.010142 0.037784 0.012511 0.054649 0.01613 0.022241 0.022512 0.014565 0.012894 0.030481 0.046709 0.037214 0.046588 0.025205 0.039191 0.040382 0.053417 0.046599 0.032061 0.026981 0.044514 0.040488 0.031696 0.076499 Thiamine pyrophosphate 0.160877 0.18901 0.170577 0.112968 0.199645 0.242159 0.24726 0.358907 0.172605 0.187414 0.204269 0.19764 0.162563 0.152823 0.155603 0.197928 0.048607 0.101936 0.095974 0.101168 0.182939 0.155064 0.143663 0.099582 0.186459 0.141981 0.111112 0.113767 0.073525 0.102468 0.118041 0.172052 Folic Acid Menatetrenone Flavin mononucleotide 0.062485 0.128883 0.110256 0.107175 0.065514 0.120193 0.097017 0.148135 0.065252 0.094397 0.089043 0.109039 0.077025 0.087207 0.077216 0.081767 0.025843 0.071013 0.054962 0.056629 0.074699 0.071578 0.083584 0.029859 0.09058 0.063167 0.050139 0.071569 0.058454 0.053979 0.067369 0.078029 Galactosylsphingosine 0 0.008667 0.016091 0 0.007214 0.011147 0.011577 0 0.004757 0.006257 0.016678 0.008737 0.005845 0.008924 0 0.005995 0.01038 0.007094 0.004577 0.010313 0 0.005527 0.008037 0 0 0 0.004858 0.006044 0.004755 0 0.008235 0.004884 Citicoline 1.197648 2.303351 1.970391 2.452526 2.278143 1.818431 2.211997 3.250323 0.49431 2.320417 1.786641 1.892149 2.230711 2.206131 3.380313 1.333986 0.51078 1.174843 2.085479 1.440535 0.998661 0.654262 1.304015 1.133309 0.936959 0.921849 0.935454 0.771445 1.37333 1.221969 1.216514 1.607256 3,5-Diiodo-L-thyronine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Biliverdin 0.00298 0.007116 0.02659 0.000465 0.006462 0.005489 0.012402 0.022392 0.000661 0.019561 0.003201 0.002893 0.005201 0.026342 0.016166 0.007433 0.003598 0.007639 0.00265 0.005638 0.002526 0.001241 0.004222 0.006466 0.003317 0.003727 0.001985 0.004112 0.002005 0.007143 0.005338 0.003943 NAD+ 14.672038 8.642791 1.678935 13.491216 13.324544 5.687011 9.813421 14.899495 17.879154 24.118204 7.694615 8.755435 4.033361 5.98875 10.918641 11.978223 5.106263 8.170747 10.976371 15.698763 6.39838 6.201946 15.345733 9.740559 17.229525 8.687533 8.350078 14.751482 5.882235 10.115353 9.342599 10.628234 Methyl vitamin B12 Cyanocobalamin Nicotinamide adenine dinucleotide phosphate 2.44708 2.674153 0.965639 2.885526 2.251554 2.463758 3.080066 7.842103 3.367047 3.19986 1.152686 2.589418 1.64453 1.749775 2.717127 2.215777 0.650751 1.94925 2.302391 2.649177 3.251387 2.025056 2.741697 1.536041 3.12317 2.158937 2.107041 1.953544 1.814822 1.74189 1.700197 3.22401 NADPH 2.120772 2.299579 0.848042 2.667329 1.847265 2.34943 3.133033 6.680123 2.78076 3.077433 0.999117 2.524457 1.752223 1.769354 2.834901 2.122042 0.777604 1.864105 2.295897 2.335976 2.917116 1.89928 2.572285 1.231717 2.632043 1.93323 2.091513 2.042406 1.602668 1.673555 1.317702 2.692296 Acetyl coenzyme A 0.275001 0.426232 0.189898 0.495175 0.398208 0.228464 0.464502 0.497145 0.483555 0.134787 0.294872 0.393847 0.604824 0.18603 0.580126 0.303517 0.076794 0.263739 0.421506 0.351801 0.540349 0.290039 0.298699 0.37036 0.365727 0.295335 0.385531 0.295096 0.280924 0.20035 0.327009 0.29447 Propionyl-CoA 0.010769 0.009498 0.020191 0 0 0.009071 0.025593 0.051395 0 0 0 0 0.01911 0 0.018693 0 0 0.007566 0.012621 0.009456 0.017815 0 0.009543 0.021228 0.014663 0.011054 0.013477 0.009866 0.020556 0.007543 0.011212 0.01097 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Internal standard name Ionization mode Precursor ion m/z Product ion m/z Urea IS-pos04_ACh-d9-1 Positive 61 44 Ethanolamine IS-pos06_TMAO-d9-1 Positive 62.2 44.2 Imidazole IS-pos05_Nic-2456-d4-1 Positive 69 42 Pyrrolidine IS-pos01_Leu-555-d3-1 Positive 72 30 Butylamine IS-pos01_Leu-555-d3-1 Positive 74.1 57 1-Aminopropan-2-ol IS-pos03_GABA-d6-1 Positive 76.01 58.1 Trimethylamine N-oxide IS-pos06_TMAO-d9-1 Positive 76.1 59 L-Glycine IS-pos03_GABA-d6-1 Positive 76 30 Isoamylamine IS-pos04_ACh-d9-1 Positive 88 43 Morpholine IS-pos01_Leu-555-d3-1 Positive 88 70 Sarcosine IS-pos06_TMAO-d9-1 Positive 90 44 L-Alanine IS-pos03_GABA-d6-1 Positive 90.1 44 beta-Alanine IS-pos03_GABA-d6-1 Positive 90.2 72 Glyceraldehyde IS-pos04_ACh-d9-1 Positive 91.2 65 2-Piperidone IS-pos05_Nic-2456-d4-1 Positive 100 56 Cyclohexylamine IS-pos01_Leu-555-d3-1 Positive 99.9 83.1 Choline IS-pos01_Leu-555-d3-1 Positive 104 60 N,N-Dimethylglycine IS-pos06_TMAO-d9-1 Positive 104.03 58 L-2-Aminobutyric acid IS-pos06_TMAO-d9-1 Positive 104.07 104.07 2-Aminoisobutyric acid IS-pos06_TMAO-d9-1 Positive 104.02 58.2 3-Aminoisobutyric acid IS-pos06_TMAO-d9-1 Positive 104.01 86 4-Aminobutyric acid IS-pos03_GABA-d6-1 Positive 104.04 87 Diethanolamine IS-pos06_TMAO-d9-1 Positive 106.09 88.1 L-Serine IS-pos03_GABA-d6-1 Positive 106 60 Hypotaurine IS-pos03_GABA-d6-1 Positive 110.1 92 Cytosine IS-pos01_Leu-555-d3-1 Positive 112.1 95 Histamine IS-pos06_TMAO-d9-1 Positive 112 95 Creatinine IS-pos06_TMAO-d9-1 Positive 114 86 L-Proline IS-pos06_TMAO-d9-1 Positive 116 70 Homocysteine thiolactone IS-pos05_Nic-2456-d4-1 Positive 118.07 90.1 Betaine IS-pos06_TMAO-d9-1 Positive 118.2 58 Norvaline IS-pos06_TMAO-d9-1 Positive 118.08 72.1 L-Valine IS-pos06_TMAO-d9-1 Positive 118.2 72 N-Acetylglycine IS-pos06_TMAO-d9-1 Positive 118.05 76 5-Aminovaleric acid IS-pos03_GABA-d6-1 Positive 118.03 101 L-Allothreonine IS-pos05_Nic-2456-d4-1 Positive 120.02 79 L-Threonine IS-pos03_GABA-d6-1 Positive 120 74 L-Homoserine IS-pos03_GABA-d6-1 Positive 120.01 74 Purine IS-pos05_Nic-2456-d4-1 Positive 121 94 Phenylethylamine IS-pos01_Leu-555-d3-1 Positive 122 105 Nicotinamide IS-pos05_Nic-2456-d4-1 Positive 123 80 Nicotinic acid IS-pos01_Leu-555-d3-1 Positive 124.01 80 5-Methylcytosine IS-pos04_ACh-d9-1 Positive 126.1 109 Taurine IS-pos03_GABA-d6-1 Positive 126.1 108 Maltol IS-pos05_Nic-2456-d4-1 Positive 127 109 Thymine IS-pos05_Nic-2456-d4-1 Positive 127 110 Imidazoleacetic acid IS-pos03_GABA-d6-1 Positive 127 81 Metformin IS-pos01_Leu-555-d3-1 Positive 130.1 71.1 L-Pipecolic acid IS-pos06_TMAO-d9-1 Positive 130.01 84 L-Pyroglutamic acid IS-pos06_TMAO-d9-1 Positive 130 84 Mevalonolactone IS-pos05_Nic-2456-d4-1 Positive 131.1 69.1 N-Acetylputrescine IS-pos06_TMAO-d9-1 Positive 131 114 Agmatine IS-pos02_GlU-13C5-N15-1 Positive 131.2 72 L-Leucine IS-pos01_Leu-555-d3-1 Positive 132.08 86 N-Propionylglycine IS-pos01_Leu-555-d3-1 Positive 132.02 76 Hydroxyproline IS-pos03_GABA-d6-1 Positive 132.03 68 Creatine IS-pos03_GABA-d6-1 Positive 132 90 Aminocaproic acid IS-pos03_GABA-d6-1 Positive 132.03 114.1 L-Asparagine IS-pos03_GABA-d6-1 Positive 133 74 L-Ornithine IS-pos02_GlU-13C5-N15-1 Positive 133.1 70 L-Aspartic acid IS-pos02_GlU-13C5-N15-1 Positive 134 88 2-Phenylacetamide IS-pos05_Nic-2456-d4-1 Positive 136 91 Adenine IS-pos04_ACh-d9-1 Positive 136.1 119 S-Methyl-L-cysteine IS-pos06_TMAO-d9-1 Positive 136 73 N-Methylnicotinamide IS-pos05_Nic-2456-d4-1 Positive 137 80 Hypoxanthine IS-pos04_ACh-d9-1 Positive 137.05 119.04 1-Methylnicotinamide IS-pos06_TMAO-d9-1 Positive 137 94 Hydroxytyrosol IS-pos06_TMAO-d9-1 Positive 137.1 91 Tyramine IS-pos01_Leu-555-d3-1 Positive 138 103 Trigonelline IS-pos06_TMAO-d9-1 Positive 138.03 94 Nicotinamide N-oxide IS-pos04_ACh-d9-1 Positive 139.1 106 Urocanic acid IS-pos06_TMAO-d9-1 Positive 139 121 6-Hydroxynicotinic acid IS-pos06_TMAO-d9-1 Positive 140 122 Histidinol IS-pos06_TMAO-d9-1 Positive 142 124 O-Phosphoethanolamine IS-pos02_GlU-13C5-N15-1 Positive 142.1 44 Ectoine IS-pos06_TMAO-d9-1 Positive 143.1 97.1 1,1-Dimethyl-prolinium IS-pos01_Leu-555-d3-1 Positive 144.1 84 N-Acetylcadaverine IS-pos06_TMAO-d9-1 Positive 145 86 Acetylcholine IS-pos04_ACh-d9-1 Positive 146 87 Isobutyrylglycine IS-pos01_Leu-555-d3-1 Positive 146 76 4-Acetamidobutyric acid IS-pos06_TMAO-d9-1 Positive 146 86 4-(Trimethylammonio)butanoate IS-pos03_GABA-d6-1 Positive 146.2 87 L-Glutamine IS-pos03_GABA-d6-1 Positive 147 130 L-Lysine IS-pos03_GABA-d6-1 Positive 147.1 84 L-Glutamic acid IS-pos02_GlU-13C5-N15-1 Positive 148 84 6-Methyladenine IS-pos05_Nic-2456-d4-1 Positive 150.08 150.08 3-Methyladenine IS-pos04_ACh-d9-1 Positive 150.08 123.07 L-Methionine IS-pos06_TMAO-d9-1 Positive 150 104 Acetaminophen IS-pos05_Nic-2456-d4-1 Positive 152.1 110.1 Guanine IS-pos06_TMAO-d9-1 Positive 152.01 135 2-Phenylglycine IS-pos06_TMAO-d9-1 Positive 152.1 135 Mercaptopurine IS-pos04_ACh-d9-1 Positive 153.02 153.02 Oxypurinol IS-pos04_ACh-d9-1 Positive 153.03 136 Xylitol IS-pos06_TMAO-d9-1 Positive 153.08 117.1 Cystamine IS-pos06_TMAO-d9-1 Positive 153.04 76 Octopamine IS-pos06_TMAO-d9-1 Positive 154.2 91 Dopamine IS-pos06_TMAO-d9-1 Positive 154.2 137.1 L-Cysteinesulfinic acid IS-pos02_GlU-13C5-N15-1 Positive 154.1 136 Tiglylglycine IS-pos01_Leu-555-d3-1 Positive 158 83 Nicotyrine IS-pos05_Nic-2456-d4-1 Positive 159 144 2-Aminooctanoic acid IS-pos04_ACh-d9-1 Positive 160 114 Tryptamine IS-pos01_Leu-555-d3-1 Positive 161 144 D-Alanyl-D-alanine IS-pos03_GABA-d6-1 Positive 161.09 90 4,6-Dihydroxyquinoline IS-pos04_ACh-d9-1 Positive 162.06 134.06 Indole-3-carboxylic acid IS-pos04_ACh-d9-1 Positive 162 118 2-indolecarboxylic acid IS-pos04_ACh-d9-1 Positive 162.1 144 L-Carnitine IS-pos06_TMAO-d9-1 Positive 162.01 103 L-2-Aminoadipic?Acid IS-pos02_GlU-13C5-N15-1 Positive 162.08 98.1 L-Nicotine IS-pos05_Nic-2456-d4-1 Positive 163.12 163.12 5-Hydroxylysine IS-pos02_GlU-13C5-N15-1 Positive 163.2 128 Hordenine IS-pos04_ACh-d9-1 Positive 166 121 7-Methylguanine IS-pos04_ACh-d9-1 Positive 166.1 149 L-Phenylalanine IS-pos01_Leu-555-d3-1 Positive 166.02 120 Methionine sulfoxide IS-pos03_GABA-d6-1 Positive 166.01 74 7-Methylxanthine IS-pos05_Nic-2456-d4-1 Positive 167 124 1-Methylxanthine IS-pos05_Nic-2456-d4-1 Positive 167 110 Pyridoxal IS-pos05_Nic-2456-d4-1 Positive 168 150 Pyridoxamine IS-pos06_TMAO-d9-1 Positive 169 152 Pyridoxine IS-pos05_Nic-2456-d4-1 Positive 170 134 N-(2-Furoyl)glycine IS-pos01_Leu-555-d3-1 Positive 170 95 3-Methylhistidine IS-pos03_GABA-d6-1 Positive 170.3 96.1 Glycylproline IS-pos03_GABA-d6-1 Positive 173 116 Acetylleucine IS-pos04_ACh-d9-1 Positive 174 86 Quinoline-2-carboxylic acid IS-pos01_Leu-555-d3-1 Positive 174.01 128 N-Acetylornithine IS-pos03_GABA-d6-1 Positive 175 115 L-Arginine IS-pos02_GlU-13C5-N15-1 Positive 175 70 Indole-3-acetic acid IS-pos01_Leu-555-d3-1 Positive 176 130 L-Citrulline IS-pos03_GABA-d6-1 Positive 176 159 Guanidinosuccinic acid IS-pos02_GlU-13C5-N15-1 Positive 176.1 134 Cotinine IS-pos05_Nic-2456-d4-1 Positive 177.1 80 Serotonin IS-pos06_TMAO-d9-1 Positive 177.1 160 D-Mannosamine IS-pos06_TMAO-d9-1 Positive 180.2 162.1 D-Glucosamine IS-pos03_GABA-d6-1 Positive 180 162 D-Galactosamine IS-pos03_GABA-d6-1 Positive 180.1 162.1 Carbocysteine IS-pos02_GlU-13C5-N15-1 Positive 180 163 Paraxanthine IS-pos05_Nic-2456-d4-1 Positive 181.2 124.1 Theobromine IS-pos05_Nic-2456-d4-1 Positive 181.2 138 Nicotinuric acid IS-pos06_TMAO-d9-1 Positive 181 135 Methionine sulfoximine IS-pos03_GABA-d6-1 Positive 181.1 102.1 L-Tyrosine IS-pos06_TMAO-d9-1 Positive 182 91 Sorbitol IS-pos06_TMAO-d9-1 Positive 183 129 Mannitol IS-pos06_TMAO-d9-1 Positive 183.1 69 Normetanephrine IS-pos01_Leu-555-d3-1 Positive 184.2 166 Epinephrine IS-pos06_TMAO-d9-1 Positive 184 166 O-Phospho-L-Serine IS-neg05_Suc-2233-d4-1 Positive 186 88 Glycyl-L-Leucine IS-neg04_Lac-13C3-1 Positive 189 132 N-Acetylglutamine IS-pos06_TMAO-d9-1 Positive 189.02 130 N6-Acetyl-L-lysine IS-pos03_GABA-d6-1 Positive 189 84 L-Homoarginine IS-neg05_Suc-2233-d4-1 Positive 189.1 144.1 N6,N6,N6-Trimethyl-L-lysine IS-neg05_Suc-2233-d4-1 Positive 189.4 130 3-Indolepropionic acid IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Positive 190 130 3-Indoleglyoxylic acid IS-pos01_Leu-555-d3-1 Positive 190 144 Homocitrulline IS-pos03_GABA-d6-1 Positive 190.1 173 5-Methoxytryptamine IS-neg06_Hippuric Acid-d5-1 Positive 191 159 5-Hydroxyindole-3-acetic acid IS-pos03_GABA-d6-1 Positive 192 146 Scopoletin IS-pos05_Nic-2456-d4-1 Positive 193 133 Caffeine IS-pos05_Nic-2456-d4-1 Positive 195.2 138.1 O-Benzyl-L-serine IS-pos01_Leu-555-d3-1 Positive 196.1 91.1 2-Amino-2-deoxy-D-gluconic acid IS-pos02_GlU-13C5-N15-1 Positive 196.2 132 1,7-Dimethyluric acid IS-pos01_Leu-555-d3-1 Positive 197.1 140 3,7-Dimethyluric acid IS-pos01_Leu-555-d3-1 Positive 197 126 Selenomethionine IS-pos06_TMAO-d9-1 Positive 198.2 181 L-Dopa IS-pos03_GABA-d6-1 Positive 198.1 181 Cysteine-S-sulfate IS-pos03_GABA-d6-1 Positive 201.98 120 N,N-Dimethylarginine IS-pos02_GlU-13C5-N15-1 Positive 203.15 203.1 Indole-3-butyric acid IS-pos05_Nic-2456-d4-1 Positive 204.1 186 O-Acetylcarnitine IS-pos06_TMAO-d9-1 Positive 204.1 145 5-Hydroxytryptophan IS-pos06_TMAO-d9-1 Positive 204.1 162.1 L-Tryptophan IS-pos01_Leu-555-d3-1 Positive 205.2 188 Panthenol IS-pos05_Nic-2456-d4-1 Positive 206.14 188.13 5-Methoxyindoleacetate IS-pos01_Leu-555-d3-1 Positive 206.08 160.1 Indole-3-lactic acid IS-pos01_Leu-555-d3-1 Positive 206.1 118 N-Acetyl-L-phenylalanine IS-pos01_Leu-555-d3-1 Positive 208 120 Kynurenine IS-pos01_Leu-555-d3-1 Positive 209.2 192 1,3,7-Trimethyluric acid IS-pos04_ACh-d9-1 Positive 211.1 196 Propionylcarnitine IS-pos01_Leu-555-d3-1 Positive 218.1 159.1 N-Acetyl-5-hydroxytryptamine IS-pos05_Nic-2456-d4-1 Positive 219.1 160.1 N,N-Dimethyl-5-methoxytryptamine IS-pos05_Nic-2456-d4-1 Positive 219 174 Abrine IS-pos01_Leu-555-d3-1 Positive 219 188 gamma-Glutamylalanine IS-pos02_GlU-13C5-N15-1 Positive 219 202 Pantothenic acid IS-pos06_TMAO-d9-1 Positive 220.01 202 O-Succinyl-L-homoserine IS-neg02_Glu-13C5-N15-1 Positive 220 102 N-Acetyl-D-Glucosamine IS-pos06_TMAO-d9-1 Positive 222 138 L-Cystathionine IS-neg02_Glu-13C5-N15-1 Positive 223.07 134 Glycylphenylalanine IS-pos01_Leu-555-d3-1 Positive 223.2 120.2 N-Acetyl-L-tyrosine IS-pos01_Leu-555-d3-1 Positive 224 136 3-Hydroxykynurenine IS-pos06_TMAO-d9-1 Positive 225 208 3-Nitrotyrosine IS-pos06_TMAO-d9-1 Positive 227.1 181 L-Carnosine IS-pos02_GlU-13C5-N15-1 Positive 227 110 Resveratrol IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Positive 229 135 Leucyl-Valine IS-pos04_ACh-d9-1 Positive 231 86 Melatonin IS-pos05_Nic-2456-d4-1 Positive 233.1 174.1 5-Methoxytryptophan IS-pos01_Leu-555-d3-1 Positive 235 218 Anserine IS-pos02_GlU-13C5-N15-1 Positive 241 109 5-methyl-2'-deoxycytidine IS-pos04_ACh-d9-1 Positive 242.2 126.1 Cytidine IS-pos01_Leu-555-d3-1 Positive 244.1 112.1 Pseudouridine IS-pos01_Leu-555-d3-1 Positive 245 209 Biotin IS-pos01_Leu-555-d3-1 Positive 245 227 gamma-L-Glutamyl-L-valine IS-pos03_GABA-d6-1 Positive 247 118 6-Hydroxymelatonin IS-pos05_Nic-2456-d4-1 Positive 249.12 190.1 2'-Deoxyadenosine IS-pos05_Nic-2456-d4-1 Positive 252 136 5-Methylcytidine IS-pos01_Leu-555-d3-1 Positive 258.1 126.1 5-hydroxymethyl-2'-deoxycytidine IS-pos01_Leu-555-d3-1 Positive 258.2 142 Glycerophosphocholine IS-pos03_GABA-d6-1 Positive 258 125 N-3-Methyluridine IS-pos05_Nic-2456-d4-1 Positive 259 127 Acadesine IS-pos01_Leu-555-d3-1 Positive 259.01 127 2-Thiocytidine IS-pos01_Leu-555-d3-1 Positive 260 128 D-Glucosamine-6-sulfate IS-pos02_GlU-13C5-N15-1 Positive 260.2 242.1 Thiamine IS-pos06_TMAO-d9-1 Positive 265 122 Threonylphenylalanine IS-pos01_Leu-555-d3-1 Positive 267.14 166.1 Adenosine IS-pos04_ACh-d9-1 Positive 268 136 N-Acetylcarnosine IS-pos06_TMAO-d9-1 Positive 269.1 156.1 L-Homocystine IS-neg02_Glu-13C5-N15-1 Positive 269.01 136 Estrone IS-pos05_Nic-2456-d4-1 Positive 271.17 253.2 5-Hydroxymethylcytidine IS-pos06_TMAO-d9-1 Positive 274.1 142.1 L-Saccharopine IS-neg02_Glu-13C5-N15-1 Positive 277.1 213.1 gamma-Glutamylmethionine IS-pos03_GABA-d6-1 Positive 279 150 L-alpha-Aspartyl-L-phenylalanine IS-pos03_GABA-d6-1 Positive 281.1 120 1-Methyladenosine IS-pos01_Leu-555-d3-1 Positive 282 150 8-Hydroxy-2'-deoxyguanosine IS-pos01_Leu-555-d3-1 Positive 284.3 168.4 Guanosine IS-pos01_Leu-555-d3-1 Positive 284 152 Retinal IS-pos05_Nic-2456-d4-1 Positive 285.2 161 Piperine IS-pos05_Nic-2456-d4-1 Positive 286.15 201 Testosterone IS-pos05_Nic-2456-d4-1 Positive 289.3 109.3 Dehydroepiandrosterone IS-pos06_TMAO-d9-1 Positive 289.3 253 Trimethoprim IS-pos05_Nic-2456-d4-1 Positive 291.1 230 L-Argininosuccinic Acid IS-pos03_GABA-d6-1 Positive 291.1 70 5'-Deoxy-5'-methylthioadenosine IS-pos05_Nic-2456-d4-1 Positive 298 136 2'-O-methylguanosine IS-pos04_ACh-d9-1 Positive 298.1 152.1 7-Methylguanosine IS-pos06_TMAO-d9-1 Positive 298 166 8-Hydroxyguanosine IS-pos06_TMAO-d9-1 Positive 300.1 168.1 Adrenosterone IS-pos05_Nic-2456-d4-1 Positive 301.18 301.18 Tretinoin IS-pos05_Nic-2456-d4-1 Positive 301.2 161 3-Iodo-L-tyrosine IS-pos06_TMAO-d9-1 Positive 307.98 135.1 Glutathione IS-pos02_GlU-13C5-N15-1 Positive 308.1 233.1 N-Acetyl-Neuraminic Acid IS-pos03_GABA-d6-1 Positive 310 274 N,N-Dimethylguanosine IS-pos04_ACh-d9-1 Positive 312 180 Progesterone IS-pos05_Nic-2456-d4-1 Positive 315 97 5alpha-Pregnane-3,20-dione IS-pos05_Nic-2456-d4-1 Positive 317.3 299 Cytidine-5'-monophosphate IS-neg05_Suc-2233-d4-1 Positive 324 112 Acetaminophen glucuronide IS-pos06_TMAO-d9-1 Positive 328 152 Nicotinamide mononucleotide IS-pos02_GlU-13C5-N15-1 Positive 335 123 N-Acetylglucosaminylasparagine IS-pos02_GlU-13C5-N15-1 Positive 336 126 Thiamine monophosphate IS-pos03_GABA-d6-1 Positive 345 224 Corticosterone IS-pos05_Nic-2456-d4-1 Positive 347 329 Adenosine monophosphate IS-pos02_GlU-13C5-N15-1 Positive 348.1 136 Inosinic acid IS-pos02_GlU-13C5-N15-1 Positive 349 137 Chenodeoxycholic acid IS-pos05_Nic-2456-d4-1 Positive 357.3 95.1 Cortisone IS-pos05_Nic-2456-d4-1 Positive 361.2 163.1 Hydrocortisone IS-pos05_Nic-2456-d4-1 Positive 363 121 Riboflavin IS-pos04_ACh-d9-1 Positive 377 243 S-Adenosyl-L-homocysteine IS-pos03_GABA-d6-1 Positive 385 136 S-Adenosylmethionine IS-pos02_GlU-13C5-N15-1 Positive 399 250 7-Ketocholesterol IS-pos05_Nic-2456-d4-1 Positive 401 383 Thiamine pyrophosphate IS-pos02_GlU-13C5-N15-1 Positive 425.01 304 Folic Acid IS-pos02_GlU-13C5-N15-1 Positive 442 295 Menatetrenone IS-pos05_Nic-2456-d4-1 Positive 445.4 225 Flavin mononucleotide IS-pos03_GABA-d6-1 Positive 457 439 Galactosylsphingosine IS-pos04_ACh-d9-1 Positive 462.34 282.3 Citicoline IS-pos03_GABA-d6-1 Positive 489.1 264 3,5-Diiodo-L-thyronine IS-pos04_ACh-d9-1 Positive 526 480 Biliverdin IS-pos04_ACh-d9-1 Positive 583 297 NAD+ IS-pos02_GlU-13C5-N15-1 Positive 664 524 Methyl vitamin B12 IS-pos06_TMAO-d9-1 Positive 674 147.3 Cyanocobalamin IS-pos06_TMAO-d9-1 Positive 678.5 359.2 Nicotinamide adenine dinucleotide phosphate IS-pos02_GlU-13C5-N15-1 Positive 744 508 NADPH IS-pos02_GlU-13C5-N15-1 Positive 746 509 Acetyl coenzyme A IS-pos02_GlU-13C5-N15-1 Positive 810 303 Propionyl-CoA IS-pos02_GlU-13C5-N15-1 Positive 824 317 METABOLITES_END #END