#METABOLOMICS WORKBENCH Linyan_20231216_231443 DATATRACK_ID:4530 STUDY_ID:ST003027 ANALYSIS_ID:AN004963 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 Reversed 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 ESI MS:ION_MODE NEGATIVE 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 Glycolic Acid Pyruvic acid? 176.625449 131.967755 97.757301 52.380339 97.924059 85.933563 111.664976 170.77601 68.627619 147.519202 98.009141 68.060297 67.431553 157.717151 146.914546 100.035044 49.266066 119.313151 186.028745 94.081125 341.405429 181.998405 122.480028 87.558974 149.678932 169.558257 146.884221 109.555893 234.460102 171.328509 100.214414 157.215693 3-Hydroxypropionic acid 2.626836 1.380235 2.16903 5.549189 0.718498 6.935021 1.886326 1.987322 10.732214 0.978914 3.205335 4.172693 3.442318 5.709121 1.982603 5.815641 11.985179 4.288464 1.521022 8.037134 2.912002 10.730789 4.659894 12.318192 3.763962 10.625691 9.83251 9.664464 6.782013 6.474321 6.694921 3.287463 Lactic acid 632.271417 1059.602042 726.849061 531.814762 929.30267 626.730321 501.428978 1018.652285 403.744865 810.016475 722.692118 567.125146 526.739666 984.012382 1013.31025 494.325048 448.722529 909.327718 785.65922 693.820479 762.803364 498.589546 718.158522 479.115488 551.746874 580.409397 530.668922 367.217397 563.990077 666.006073 730.038971 775.602095 Acetoacetic acid 2-Hydroxybutyric acid 4.016383 5.915005 3.396953 2.659685 4.3096 1.986633 7.375014 3.423754 3.142493 3.685462 4.401242 4.076292 3.010629 5.432788 4.557184 4.609255 2.838717 5.369856 3.116581 2.758459 2.711141 1.687854 6.219566 4.175528 3.97802 3.049013 5.475262 4.778772 3.256968 5.236513 4.059079 5.429467 3-Hydroxybutyric acid 2.892284 48.961892 7.980087 13.189016 5.843081 3.737694 5.622753 11.42052 4.398895 15.031411 3.82668 65.499526 9.477376 9.275915 23.222852 3.47873 3.195051 28.743517 5.872311 17.63588 2.460642 1.688602 5.113121 16.763095 7.972062 9.283878 4.498967 69.058126 5.973211 6.40631 14.155096 2.780827 3-Hydroxyisobutyric acid 3.189602 2.48997 1.347109 0.728665 1.923007 1.422825 2.682571 2.836168 0.87396 1.567508 1.859411 2.752573 1.320179 1.075065 1.719545 1.373675 1.133857 5.065508 1.771096 0.994471 2.387582 1.51963 3.508932 4.015248 4.786453 2.09242 3.9791 5.009204 1.34491 2.321721 2.013482 3.642685 Glyceric acid 5.790394 3.558099 7.871722 5.378633 6.559827 6.472238 3.872794 10.545164 6.487177 6.977652 7.867342 7.950853 4.327847 10.453961 9.624726 8.801261 5.926993 9.081382 6.326385 6.328631 5.963629 6.397255 7.55842 6.456612 4.661519 6.339501 7.94554 5.868726 5.127648 9.204221 7.854683 5.700131 p-Cresol 7.020666 1.588848 5.678769 12.143306 9.958439 4.917964 4.961345 0.791891 5.553877 0.815851 4.270487 2.741031 4.730927 6.302717 5.855388 4.483663 13.924391 0.728966 5.153998 8.748645 5.603834 2.958875 9.331518 1.052912 5.302616 0.889201 4.843344 3.171967 5.499351 5.469044 5.842988 3.162163 2-Furoic acid Maleic acid 0.003402 0 0 0 0 0 0 0 0.001876 0 0.000938 0 0 0 0.003436 0 0.007098 0.006819 0.001499 0 0 0 0 0.000918 0.002219 0 0 0.003067 0.006286 0 0.003198 0.001125 Levulinic-acid 0.14652 0 0 0.206515 0.13041 0 0.186683 0.147907 0.271501 0.128005 0.181251 0.158717 0.151798 0.13848 0 0 0.27216 0.136709 0.167982 0 0 0 0.22558 0 0 0.128282 0 0.174231 0.185444 0.161635 0 0.2279 Fumaric acid 22.689729 17.975743 12.649865 12.601252 18.788629 13.451431 13.310071 13.299347 4.586903 13.01547 10.445861 8.028861 10.696186 12.785225 20.350352 10.027494 6.356116 19.426426 31.117232 13.772972 22.196174 14.820367 15.113231 11.005406 22.689578 19.082209 15.565593 11.647433 16.499331 19.806352 19.208431 26.676645 Guanidoacetic acid 1.637007 0.746107 1.141843 0.553781 1.122043 0.668525 2.762182 1.054427 0.597991 1.908616 0.661194 1.591007 3.142286 1.717224 2.520505 1.157905 0.413067 1.26551 3.650912 2.117168 1.38898 1.798299 1.32534 1.335969 1.707495 2.221535 1.227558 1.279569 1.507977 1.263083 2.417461 3.023342 2-Hydroxy-3-methylbutyric acid 1.271978 2.521306 1.989681 1.198709 1.470018 0.997928 1.632599 1.882522 1.066195 1.257804 1.232814 0.715089 2.338278 1.047701 1.28384 1.740697 1.213782 1.963994 1.842044 1.144145 0.937407 0.626616 1.59681 1.762978 1.224116 1.261283 1.107291 0.705687 2.738564 0.783822 0.98694 1.972668 2-Hydroxy-2-methylbutyric acid beta-Hydroxyisovaleric acid 0.603793 0.501169 0.251494 0.300628 0 0 0.756321 0.333195 0.3395 0.314582 0 0.350033 0.336657 0.256584 0.252493 0.330714 0.615374 0.515461 0.311279 0.312105 0 0 0.696007 0.352936 0.405721 0.367842 0 0.317145 0.399597 0.285026 0 0.395753 Methylmalonic acid 0.21279 0.308437 0.097202 0.079439 0.045319 0.088584 0.096308 0.50904 0.02146 0.025913 0.091323 0.059431 0.079988 0.198137 0.326542 0.020759 0.061921 1.647799 0.349416 0.183375 0.120295 0.15714 0.196481 0.305013 0.167392 0.177683 0.462176 0.191296 0.407543 1.321133 0.318131 0.282203 Succinic acid 37.931076 56.371761 29.69884 27.018833 26.638708 8.236303 18.497644 28.005764 14.259834 23.343094 30.23653 15.525026 7.575131 6.896011 48.727535 13.711472 16.032482 26.159025 33.020957 26.983531 15.875288 17.335391 27.928566 25.127913 46.79074 19.95418 20.237094 18.779877 13.704863 23.19998 25.897126 29.334832 3-(Methylthio)propionate 0.039906 0.271514 0.157079 0 0.344093 0.032827 0 0.504598 0 0.044344 0 0 0 0.026343 0 0.027158 0 0.104159 0.061606 0 0.036596 0 0 0.205736 0 0.029699 0 0 0 0 0.029932 0 Benzoic acid 0.492907 0.403261 0.510036 0.627843 0.482876 0.586505 0.561417 0.50998 1.120159 0.385983 0.303331 0.166523 1.037191 1.090249 0.642214 0.213528 1.079361 0.561609 0.27949 0.574242 0.277866 0.933198 0.551269 0.727476 0.420728 0.467189 0.304003 0.575655 1.074485 0.444861 0.771973 0.590684 Erythritol 1.415473 0.233556 0.685059 0.495303 0.352563 0.126241 0.44227 2.62153 0 0.911603 0.53203 0.429956 0.676022 0 1.188484 0.392773 0.260205 0.349877 1.269681 0.468141 0.015965 0.030017 0.104125 1.974182 0.409528 1.356059 1.282024 0.608665 0.591607 0.448659 1.126142 1.144806 Picolinic acid -0.00029 0.259709 0.982061 0.01728 0.750857 0.058087 0.060487 0.789234 0.074814 0.236996 0.159237 0.007808 -0.003222 0.098821 0.039694 0 0.024709 0.08967 0.050721 0.010218 0 0.026485 0.054429 0.043552 0.027857 0.021385 0.00406 0.011162 -0.002622 0.048853 0.051717 0.005671 Phloroglucinol 5-Aminoimidazole-4-carboxamide 2-Oxohexanoic acid 0.122748 0.041381 0.034522 0.031577 0.025836 0.05364 0.066012 0.082152 0.024695 0.049742 0.036869 0.049513 0.034968 0.075338 0.082943 0.034597 0.090705 0.142211 0.271803 0.056335 0.202744 0.050239 0.134088 0.264853 0.164872 0.136635 0.189125 0.151466 0.134697 0.117311 0.065856 0.164212 3-Methyl-2-oxovaleric acid 0.455587 0.047284 0.03735 0.149812 0.013523 0.116816 0.240848 0.171451 0.050855 0.118012 0.128954 0.127969 0.07369 0.139884 0.162326 0.083326 0.304034 0.465634 0.934074 0.219727 0.72886 0.126072 0.356906 0.745252 0.479059 0.478286 0.668295 0.543788 0.537969 0.473853 0.203471 0.435482 Citraconic acid 0.000963 0.002559 0.003243 0.00263 0.003151 0 0.00317 0.002597 0.006083 0.001822 0.00385 0.001496 0.001317 0.005214 0.004585 0.000742 0.002426 0.00234 0.001511 0.000552 0 0 0 0.000651 0.00134 0 0.001021 0.001147 0.000899 0 0.00092 0 Mesaconic acid Itaconic acid 0.036807 0.021348 0.020648 0.011585 0.029271 0.017723 0 0.01946 0.021281 0.017772 0.013033 0.005457 0.010766 0.00577 0.012642 0.013468 0 0.017089 0.015592 0.008501 0.01453 0.004109 0.015353 0 0.0118 0.007553 0.022052 0.01176 0 0.015836 0.023511 0 N-Acetyl-L-alanine 1.546743 2.732904 2.037479 1.660462 2.881761 2.304501 2.144996 2.776106 1.542376 2.607526 2.683691 2.154577 1.48469 3.600694 2.974515 2.85955 0.847357 1.822807 1.660551 1.828176 1.96763 1.511956 2.078397 1.198769 2.427826 1.456794 1.279331 1.039777 1.437585 1.659836 1.320754 1.907175 3-Guanidinopropionic acid 0.347678 0.288354 0.036487 0.069261 0.153968 0.261226 0.138524 0.234514 0.479282 0.170539 0.198206 0.074647 0.612112 0.204376 0.410996 0.178456 0.123023 0.326855 0.124176 0.300136 0.196621 0.293203 0.220261 0.161376 0.244644 0.2383 0.134759 0.137834 0.163298 0.236679 0.267943 0.238664 Hydroxyisocaproic acid 0.145429 0.563317 0.907873 0.095445 1.162579 0.129739 0.119659 0.826222 0.18292 0.21873 0.18231 0.126736 0.114147 0.126964 0.186534 0.075833 0.13403 1.180018 1.110518 0.121359 0.106232 0.059348 0.144102 0.325758 0.214625 0.146464 0.144878 0.090544 0.180398 0.148792 0.123898 0.237113 6-Hydroxyhexanoic acid Ethylmalonic acid 3-Ureidopropionic 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 Methylsuccinic acid -0.116397 -0.125036 -0.075802 -0.195329 -0.146386 -0.242452 -0.064755 -0.172981 -0.1945 -0.122189 -0.139918 -0.179358 -0.171732 -0.24757 -0.151708 -0.196913 -0.134051 -0.206669 -0.146503 -0.15898 -0.166251 -0.153535 -0.174741 -0.209169 -0.097348 -0.16831 -0.171326 -0.199063 -0.20176 -0.169628 -0.16822 -0.101845 Glutaric acid 1.2931 0.522355 0.542182 0.578526 0.32204 0.294119 0.47116 0.436302 0.233852 0.180853 0.31502 0.181485 0.318586 0.532629 0.567486 0.324194 0.338059 1.443306 2.886319 1.487488 1.709907 0.9476 1.882931 0.985584 1.897963 0.887274 0.835326 1.026313 1.010455 0.819772 1.359324 2.414956 5-Hydroxyindole 0.25181 L-Malic acid 51.08545 38.180607 27.659913 28.946507 40.264489 25.574782 28.106772 31.928829 11.780689 29.199545 20.656097 18.004853 23.02015 30.819609 44.362606 22.10613 18.821775 45.032556 56.944801 33.650203 42.862696 33.627877 32.352453 26.088656 41.061469 43.527313 40.067391 24.397991 40.885746 39.573901 44.706934 50.377797 2-Methylbenzoic acid L-Threonic acid 4.272329 3.874765 5.294525 4.759274 5.740978 5.65647 5.084244 7.819436 3.788071 5.043103 6.1432 4.450999 3.939797 8.958787 6.630778 6.017807 2.440253 4.482716 4.787742 4.339921 3.279816 3.822767 6.716681 5.831173 5.930202 7.142787 6.183844 3.94067 2.362235 5.96855 5.578395 6.800015 Anthranilic acid 0 0.060613 0 0 0.049655 0 0 0.017619 0 0.037066 0.038331 0 0 0 0.028253 0.097968 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Salicylic acid 0.006783 0.005452 0.008921 0.008145 0.005768 0.005889 0.007888 0.006226 0.006192 0.008671 0.007227 0.006387 0.011222 0.008484 0.005851 0.006532 0.020971 0.006007 0.011967 0.006229 0.006356 0.004909 0.007822 0.00673 0.006123 0.017721 0.00573 0.004953 0.019431 0.006553 0.006021 0.011083 4-Hydroxybenzoic acid 2-Methylglutaric acid 0.064738 0.101136 0.037242 0.012186 0.036217 0.013485 0.013581 0.045679 0.051849 0.055181 0.07393 -0.000498 0.020962 0.067548 0.050415 0.034746 0.03035 -0.018555 0.051923 0.009515 0.061347 -0.000289 0.048002 0.011502 0.051798 -0.015659 0.002185 -0.017814 0.00228 -0.015769 0.065575 0.066276 Adipic acid 0.188478 0.337568 0.245573 0.274415 0.311137 0.336419 0.287993 0.269197 0.253255 0.296536 0.278568 0.330681 0.274564 0.26417 0.344538 0.370686 0.28014 0.310237 0.263545 0.263398 0.331885 0.316127 0.440609 0.340607 0.222428 0.44004 0.251388 0.376075 0.309103 0.330332 0.304027 0.409919 2-Ketoglutaric?Acid 2.891976 1.512221 1.536566 3.19391 1.339059 1.043887 1.982465 2.124022 1.320271 2.154336 1.668307 1.408759 1.459976 1.959731 1.969532 1.784153 1.389899 2.203934 2.251458 2.784658 3.725202 1.855762 2.52232 1.648607 4.240718 3.63243 3.082314 3.110011 1.790311 2.431065 1.564349 1.956154 N-Acetylserine 0.21404 0.241861 0.211567 0.130898 0.239336 0.164579 0.179373 0.278929 0.127722 0.165806 0.214363 0.162937 0.136308 0.165175 0.202056 0.123974 0.092921 0.180914 0.325612 0.220046 0.162318 0.116725 0.251689 0.188976 0.391392 0.164288 0.153464 0.160716 0.203086 0.188322 0.192653 0.210074 trans-Cinnamic acid 0 0.065052 0.005822 0 0.053214 0.001585 0 0.046443 0 0 0 0 0 0 0.0023 0 0 0.028385 0.001812 0 0 0 0 0.018174 0 0 0 0 0 0 0.003295 0.000558 Mevalonic acid Citramalic acid 0.249269 0.38866 0.536989 0.351211 0.466101 0.390324 0.826156 0.38684 0.426249 0.328206 0.331835 0.341248 0.428253 0.422869 0.59029 0.703558 0.136033 0.82627 0.351582 0.617643 0.666669 0.58913 0.761942 0.37248 0.500572 0.378902 0.406638 0.333713 0.414008 0.222977 0.382364 0.465014 3-Hydroxyglutaric acid 0.07307 0.015979 0.051553 0.059746 0.027729 0.020035 0.03762 0.014683 0.019463 0.021012 0.044827 0.022326 0.017888 0.038074 0.078085 0.031082 0.015419 0.082895 0.288304 0.1175 0.120016 0.048538 0.082982 0.067434 0.10699 0.052956 0.088637 0.063614 0.083738 0.045863 0.099026 0.270507 Benzoylformic 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 L-Arabinose 1009.601348 1177.866591 843.620648 799.913157 1334.494615 736.1474 755.653877 1318.120746 658.332365 1045.942412 1043.760702 755.235913 692.44914 1374.177996 1303.875844 570.67723 558.568566 1168.722454 1148.149799 883.740551 1138.37765 675.417165 999.445597 672.475262 934.231442 926.258394 763.979163 508.393874 815.362483 889.863194 1011.72624 992.594345 L-Tartaric acid 0.046186 0.049136 0.037603 0.144852 0 0 0.037712 0.048377 0 0 0 0 0 0.050888 0.045879 0 0 0.073837 0 0.077361 0 0.037515 0.046844 0.062871 0 0 0.069193 0.042479 0 0.063353 0 0.036761 Methyl salicylate 0.146702 0.092059 0.114613 0.144778 0.15931 0.160259 0.203765 0.122963 0.121611 0.066745 0.067714 0.071523 0.218929 0.134652 0.095322 0.104935 0.228314 0.018214 0.030174 0.087204 0.07849 0.094078 0.247297 0.122878 0.111885 0.036996 0.055591 0.071677 0.117576 0.055548 0.033191 0.104436 2-Hydroxyphenylacetic acid 0 0 0 0 0 0 0.002157 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.002078 0 0 0 0 0 0 0 0 0 3-Methoxybenzoic acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.000051 0 0 0 0 0 0 0 0 0.00003 Phenoxyacetic acid 0 0 0 0.000355 0 0 0 0.000618 0.000706 0 0 0 0 0 0 0 0 0 0 0 0.001802 0 0.000449 0.0016 0 0.000841 0.000356 0.000588 0 0.000766 0 0 Mandelic 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 2-Methoxybenzoic acid 3-Hydroxyanthranilic acid 2,3-Dihydroxybenzoic acid Gentisic acid 2,4-Dihydroxybenzoic acid 0 0.006896 0.011436 0.002935 0.010164 0.004436 0.011456 0.008886 0.006226 0.011938 0 0.009324 0 0.007285 0 0.0054 0 0 0.003909 0.002975 0.003908 0.003623 0.007096 0 0 0 0.005845 0.002516 0 0.004632 0.004 0.004591 3,5-Dihydroxybenzoic acid Orotic acid 0.004432 0.071768 0.163962 0.139488 0.061859 0.104654 0.18693 0.096475 0.005799 0.089896 0.018344 0.050846 0.269176 0.13994 0.216183 0.044413 0.006254 0.015848 0.021368 0.027789 0.023821 0.009044 0.010379 0.011297 0.073066 0.010554 0.014811 0.006561 0.013722 0.026468 0.016792 0.016311 2,4-Dihydroxypyrimidine-5-carboxylic acid N-Isovaleroylglycine 0 0 0 0 0 0 0 0 0 0 0 0 0 0.007965 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3-Methyladipic acid Pimelic acid 0.179409 0.230064 0.206185 0.138022 0.157774 0.098288 0.136745 0.10061 0.149811 0.138521 0.110254 0.120932 0.183183 0.159433 0.138225 0.157136 0.178429 0.12032 0.121276 0.100732 0.106208 0.152086 0.175125 0.09312 0.157207 0.118709 0.165734 0.104248 0.138034 0.143288 0.153915 0.125236 Tryptophol 0 0.002205 0 0 0 0 0 -0.000049 0 -0.001369 0 0 0 0 0 0.000101 0 0 0 0 0 -0.000323 0 0 0 0 0 0 0 0 0 -0.001338 3-Hydroxy-3-methylglutaric acid 0.302823 0.236235 0.331071 0.519802 0.363115 0.204076 0.266442 0.152995 0.061935 0.236855 0.213504 0.212801 0.166858 0.25028 0.443624 0.17744 0.056004 0.205769 0.373752 0.175784 0.123049 0.12913 0.190585 0.21898 0.37131 0.142406 0.193991 0.094679 0.211766 0.218488 0.176146 0.29929 2-Hydroxyadipic acid 0.078916 0.018402 0.234057 0.042643 0.032549 0.017838 0.063764 0.118638 0.023957 0.031687 0.041098 0.032126 0.027062 0.023718 0.065177 0.020061 0.011921 0.084172 0.672535 0.462055 0.058546 0.064314 0.37179 0.126799 0.113527 0.069554 0.069509 0.064759 0.136079 0.046423 0.127138 0.187363 Acetylcysteine 0.145823 0.593642 0.388065 0.114392 0.377303 0.097149 0.393749 0.663776 0.129231 0.262509 0.191188 0.092835 0.243728 0.227255 0.185733 0.106387 0.079322 0.232819 0.251217 0.142521 0.154556 0.148056 0.176224 0.127583 0.1953 0.087853 0.167554 0.105831 0.146753 0.158982 0.10698 0.16679 Phenylpyruvic acid 0.010303 0.041387 0.05843 0.015424 0.06803 0.02591 0.061974 0.126369 0.007849 0.124528 0.039965 0.044826 0.02314 0.048416 0.058351 0.03842 0.013253 0.029161 0.01448 0.012452 0.013258 0.008373 0.021385 0.023368 0.012873 0.013492 0.015913 0.009625 0.011288 0.014864 0.012838 0.017793 L-Rhamnose 0.335353 0.204162 0.167326 0.224381 0 0.190541 0.341541 0.202566 0.036536 0.372021 0.332559 0 0.125263 0.458055 0.389825 0.048605 0.075096 0.443291 0.323507 0.200925 0.137963 0 0.308605 0.257595 0.20821 0.20281 0.049809 0.113089 0.099904 0.33845 0.217884 0.339381 1,5-Anhydro-D-Glucitol 10.046596 5.080233 6.606263 4.687724 11.294813 9.257035 9.634562 0.798271 4.980972 4.405791 7.209048 10.974191 9.19573 9.509637 10.62441 7.517164 12.106916 5.619634 7.528911 4.328285 13.191195 12.025728 12.187519 1.378857 4.161665 5.706595 8.219378 11.821876 11.233883 9.857164 10.427069 8.23643 3-Methylxanthine 0.004892 0 0 0 0.03565 0.00287 0.051224 0.006161 0.012373 0.05627 0.004228 0.014311 0.025991 0 0.005641 0.017739 0.005082 0 0 0 0.034209 0.001727 0.057911 0.005616 0.012899 0.053834 0.003545 0.013862 0.024402 0 0.00717 0.022479 Atrolactic acid 3-(3-Hydroxyphenyl)propanoic acid Desaminotyrosine -0.024106 0.896171 0.290087 0 1.042545 -0.486689 -0.141705 1.9281 -0.443605 0.188377 0 0 0 0 -0.21693 -0.010757 -0.06156 0.595565 0.617065 0.158447 0 -0.171965 -0.242643 0.782322 0.311867 -0.260719 0 -0.08312 -0.398989 0 0 -0.237064 Terephthalic acid 0.726408 0.726094 1.067728 0.822511 0.908723 0.739833 1.407833 0.817721 0.800776 0.830267 0.992279 1.079286 1.00428 0.59313 0.973962 1.097473 1.193462 0.763304 1.174697 0.870913 1.149787 1.172893 1.137153 1.176849 1.163314 1.102079 0.920823 0.812323 0.781524 0.926981 0.979959 1.50353 Quinolinic acid 0.252763 0.262416 1.776715 0.062082 0.63148 0.292898 1.746551 1.177812 0.040304 0.581057 0.406307 0.210238 0.251991 0.260628 0.194465 1.886597 0.043025 0.061928 0.094855 0.119294 0.109372 0.192057 0.179219 0.038717 0.226685 0.07539 0.070707 0.079348 0.050379 0.054803 0.075394 0.110497 4-(Methylthio)benzoic acid Orsellinic acid Homogentisic acid p-Hydroxymandelic acid Uric acid 37.45006 19.330111 28.861537 39.760959 41.721686 38.265723 32.24897 28.902626 29.770846 58.176966 39.441419 56.364165 32.419093 35.471714 31.358367 30.115825 39.266868 20.312551 25.125574 37.377682 44.785465 47.117794 38.987982 33.268009 35.136166 43.550955 39.832085 52.942515 34.813597 26.354534 30.9724 24.105965 Phosphoenolpyruvic acid 1.421027 0.4192 0.522342 0.810649 0.31989 0.536642 0.628258 0.559151 3.270484 0.618912 0.948832 1.727371 0.633195 1.726668 0.649031 5.001953 5.60899 2.771609 1.094719 3.295273 4.806234 3.270104 2.215941 2.206157 1.049507 2.973989 2.935345 2.371969 3.109007 3.58773 2.032552 2.076195 Cysteic Acid 0.183585 0.068637 0.396333 0.01108 0.459967 0.245102 0.08469 0.129108 0.009604 0.559828 0.061835 0.086338 0.091171 0.112536 0.045307 0.046537 0.044198 0.066408 0.18006 0.035025 0.054732 0.07676 0.054773 0.026562 0.064918 0.048943 0.034289 0.04821 0.088156 0.040307 0.039694 0.058487 Gallic acid Glycerophosphoric acid 129.7482 62.245762 39.457896 53.411141 12.504504 10.44138 19.369366 11.515756 458.935579 120.654439 122.411333 38.97391 40.333845 63.918817 37.838586 452.546079 316.919803 234.204274 71.448629 272.574988 283.110178 258.033526 184.512028 155.786057 57.882667 246.146391 193.386483 163.829154 217.760212 282.053943 283.166547 221.179028 Suberic acid 0.256844 0.310099 0.305233 0.229974 0.273295 0.299299 0.231274 0.322325 0.197132 0.232505 0.26267 0.270411 0.334761 0.322498 0.278679 0.225677 0.223079 0.226012 0.283185 0.184129 0.182052 0.283313 0.232346 0.28227 0.362248 0.22784 0.223032 0.236118 0.244061 0.243077 0.1909 0.253832 Formiminoglutamic acid 0 0.627504 1.817418 0 1.241103 0.087509 0.162264 0.133549 0.043247 0.010131 0.426556 0 0 0.004573 0.021894 0 0.081487 0.063476 0.047111 0.055707 0.060764 0.056243 0.076978 0.112132 0.045393 0 0.086635 0 0 0 0 0 cis-Aconitic acid 0.221541 0.28191 0.111137 0.064235 0.092171 0.225779 0.258625 0.206624 0.114059 0.035624 0.162473 0.123828 0.195734 0.201636 0.196084 0.095916 0.085058 0.144408 0.284015 0.17801 0.111145 0.162416 0.257837 0.320146 0.343489 0.241838 0.256174 0.292972 0.157704 0.160163 0.355472 0.34801 N-Acetyl-L-aspartic acid 3.253844 2.780322 3.914077 5.448767 1.434102 2.721257 5.003972 3.569267 4.33152 2.839449 3.575336 3.094208 3.477541 4.26539 9.252567 3.993502 1.750739 2.993814 4.081714 3.903165 2.311637 1.911947 5.067842 2.347758 3.291423 2.249872 3.458582 3.078754 2.634437 2.40031 2.849045 3.012552 2-Isopropylmalic acid Allantoic acid 0.003325 0 0 0.002496 0.005808 0.006617 0 0 0 0.007548 0.011442 0 0 0.011739 0.007418 0 0.004711 0.001843 0 0 0 0.00261 0 0 0 0 0.007227 0.002136 0 0.007263 0 0.002083 N-carbamoyl-L-aspartate 0.002529 0.010952 0.039756 0.02622 0.016214 0.034132 0.026839 0.006467 0.007968 0.022595 0.010679 0.008503 0.196057 0.026094 0.024756 0.019153 0.008354 0.006655 0.008599 0.011187 0.008346 0.005234 0.00998 0.00453 0.023527 0.00976 0.006982 0.010913 0.004362 0.007892 0.013204 0.008561 N-Formyl-L-methionine 0.062555 0.069552 0.061808 0.043496 0.040029 0.039661 0.098097 0.098689 0.081951 0.097139 0.075401 0.097869 0.037659 0.09254 0.10016 0.052097 0.032177 0.08833 0.048134 0.048725 0.047885 0.040877 0.088444 0.029863 0.049085 0.039513 0.056203 0.029286 0.021494 0.069348 0.035836 0.070172 Gluconolactone 0.068427 0.034559 0.074649 0.069057 0.048915 0.108428 0.077603 0.110719 0.14732 0.102219 0.101836 0.047619 0.055288 0.089396 0.084611 0.119426 0.08488 0.091138 0.073224 0.134067 0.090995 0.110492 0.089177 0.061385 0.061684 0.09128 0.073904 0.066629 0.07686 0.075173 0.098533 0.096503 Cyclamic acid 0.000139 0.000089 0.004384 0.005393 0.002674 0.000247 0.000678 0.002915 0.004624 0.000179 0.012081 0.000132 0.000891 0.000281 0.00114 0.000205 0.000293 0.000301 0.002987 0.004236 0.002505 0.000189 0.000572 0.004821 0.002757 0.000197 0.011652 0 0.000776 0.000372 0.001023 0.000183 Hippuric acid 0.026194 0.008689 0.051114 0.017419 0.005261 0.01036 0.035173 0.030982 0.174099 0.009222 0.117003 0.057521 0.320534 0.014551 0.270192 0.008727 0.043628 0.022095 0.043089 0.004277 0.0087 0 0.068352 0.022974 0.108098 0 0.133702 0.039199 0.342472 0.003348 0.337909 0.009189 4-Hydroxyphenylpyruvic acid 0.119902 0.052942 0.162152 0.082363 0.095513 0.168697 0.182007 0.152454 0.061389 0.338051 0.19464 0.200854 0.10994 0.134071 0.081554 0.191199 0.073084 0.06472 0.035213 0.052568 0.071645 0.051103 0.089119 0.058041 0.080929 0.12624 0.112252 0.069172 0.116455 0.070944 0.053132 0.111382 Homovanillic acid D-Tagatose 1348.823659 2595.660524 2010.66051 1173.874082 2664.110788 1552.319732 1001.193714 2532.110189 839.040053 2087.103838 1794.792665 1296.173955 1465.365666 2784.607523 2810.796975 808.721134 1135.063226 2038.882338 1979.584155 1675.01281 2165.856276 1226.714502 1790.514401 976.71591 1463.89718 1568.952899 1135.313652 734.45139 1384.487582 1632.469918 1567.257019 1924.218554 D-Fructose 1.162778 1.576978 2.382226 1.14952 1.010108 4.014001 0.884955 1.911094 1.012782 0.985042 1.859022 1.094331 1.64727 4.914869 11.406266 0.979141 1.671677 3.852249 1.901169 1.924659 1.092197 2.53482 2.151641 3.696806 1.049309 2.605321 2.042716 1.438083 1.569848 2.106606 2.610223 2.224732 L-Sorbose D-(+)-Allose 0 0 1.297092 1.622717 0 1.797873 0 0 2.234033 0 1.02045 0.895056 1.087041 2.182972 0.783435 0.631573 2.518163 0.945846 0 1.729137 0 1.79385 0.614737 3.104651 0 1.532342 2.867145 2.338648 1.413409 1.181242 1.315653 0.57771 Caffeic acid D-Glucose 23.479011 15.461431 18.02799 49.154286 2.282179 77.400027 11.166371 7.354863 124.74795 4.310255 24.046239 35.331542 25.191408 66.155921 16.629598 52.435414 138.822286 47.637237 8.897067 103.135985 28.173431 122.571591 31.887114 133.196364 35.019772 106.028228 116.18581 99.626105 69.272846 82.947757 74.008022 34.591838 Inositol 170.675543 98.344244 130.697928 135.394947 71.505393 127.719652 131.93703 146.38188 259.19901 142.584096 189.424072 91.274378 152.833436 175.522216 181.168441 179.420978 190.699165 189.390937 184.368212 245.853358 210.605163 227.641035 205.839951 163.444744 125.440774 195.634455 193.043316 171.657319 145.042345 191.773822 218.425517 213.936152 L-Methionine sulfone 0.411693 0.317458 0.169636 0.387563 0.245521 0.135482 0.46506 0.349974 0.179555 0.206798 0.628432 0.323553 0.240064 0.110821 0.202603 0.106155 0.183575 0.149667 0.189116 0.499635 0.229259 0.110581 0.391826 0.140627 0.191906 0.13937 0.3558 0.380513 0.122709 0.160702 0.18556 0.177362 3-Methyluric acid 0.000905 0.000139 0.000124 0.000118 0.000806 0.000341 0.001202 0.00063 0.001201 0.00103 0.000845 0.000545 0.000644 0.000186 0.000902 0.000543 0.000528 0 0.000038 0.000089 0.000611 0.000499 0.001339 0.000656 0.001818 0.000936 0.000489 0.000476 0.000444 0.000094 0.00083 0.000484 Galactitol 0.207501 0.135551 0.320675 0.726024 0.149713 0.49879 0.481769 0.699798 0.106713 0.146106 0.215117 0.320043 0.291156 0.327847 0.491648 0.132771 0.073644 0.122783 0.199511 0.237477 0.155952 0.098403 0.166068 0.139532 0.229972 0.113408 0.119106 0.170133 0.055247 0.14132 0.154292 0.091047 4-Pyridoxic acid 0 0 0 0 0 0 0.326928 0 0.004443 0.016201 0.014231 0 0 0 0.005385 0.01094 0 0 0 0 0 0 0.385964 0 0.002949 0.017191 0.008616 0 0 0 0.005944 0.005335 L-Homocysteic?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 0.015529 3-Indoleacrylic Acid 0.003769 0.026741 0.010008 0.00565 0.095311 0.058259 0.034643 0.010295 0.006963 0.008571 0.002348 0.026597 0.014133 0.01624 0.016088 0.027749 0.002919 0.015257 0.005108 0.004468 0.043624 0.025263 0.016673 0.003654 0.005198 0.006113 0.005001 0.022542 0.005915 0.008229 0.014908 0.014364 3-Hydroxydecanoic acid 0.026263 0.124047 0.080826 0.03945 0.074814 0.107889 0.091779 0.052608 0.024559 0.122575 0.067076 0.124229 0.089191 0.069117 0.155786 0.062075 0.02386 0.049613 0.042603 0.029095 0.027722 0.02298 0.054424 0.041068 0.038346 0.054932 0.021717 0.037887 0.025001 0.031609 0.044985 0.028959 Azelaic acid 0.512236 0.689486 0.663668 0.838487 0.575026 0.649977 0.706053 0.969912 0.630674 0.658083 0.692554 0.655028 0.734372 0.71571 0.893839 0.605842 0.703613 0.722671 0.636972 0.653389 0.650901 0.587792 0.724842 0.706705 0.653485 0.70885 0.618988 0.524109 0.682427 0.626972 0.662405 0.6206 alpha-Cyano-4-hydroxycinnamic acid 0.059318 0.256966 0.037846 0.027333 0.054618 0.327733 0.356165 0.066837 0.034751 0.025219 0.008926 -0.002394 0.010982 0.013171 0.007694 0.423799 0.108479 0.161855 0.011637 0.025083 0.02307 0.238976 0.567562 0.100248 0.039568 0.021416 0.039916 0.022207 0.017158 0.009253 0.005714 0.424779 Kynurenic acid 0.01098 0.029678 0.013753 0.004564 0.018333 0.004763 0.014395 0.020379 0 0.01395 0.013407 0.005945 0.007609 0.00978 0.006747 0.004262 0.002982 0.011524 0.008954 0.006562 0.005615 0.002889 0.015278 0.009695 0.005879 0.005304 0.00748 0.003791 0.004832 0.005714 0.007248 0.011081 N-Acetyl-L-glutamic acid 0.215715 0.200152 0.215904 0.128529 0.192636 0.120412 0.160399 0.174787 0.147312 0.290758 0.212988 0.09808 0.110242 0.148462 0.19501 0.154675 0.052712 0.092116 0.154205 0.123124 0.113274 0.101302 0.133317 0.101682 0.29913 0.074497 0.079467 0.081922 0.084819 0.103611 0.092122 0.143644 gamma-Carboxyglutamic acid 0.407217 0.588258 0.620073 0.62063 0.726133 0.419594 0.673706 0.378957 0.499638 0.571844 0.612162 0.487203 0.53679 0.65029 0.835662 0.625645 0.219567 0.229754 0.293866 0.375908 0.302527 0.412824 0.460651 0.291666 0.468003 0.413048 0.310182 0.333602 0.271107 0.379711 0.378405 0.407733 Quinic acid 0.019016 0 0.014443 0.02099 0.02378 0.022522 0.027467 0.023413 0.04367 0.016102 0.021518 0.021744 0.017423 0.017338 0.035623 0.019508 0.015515 0.01661 0.01564 0.022436 0.015512 0.031961 0.020829 0.024787 0.031916 0.013254 0.015909 0.020239 0.016097 0.014652 0.04153 0.016102 Citric Acid 23.049314 17.8677 8.32707 10.435714 7.803033 18.975221 20.512796 12.488633 14.851787 5.207937 11.971808 10.25588 14.880795 12.081471 14.930776 9.702561 8.151017 10.730282 24.27132 15.281459 9.590484 16.494087 24.506035 26.216292 29.596938 26.322159 25.348333 30.671628 17.827939 18.913006 30.443397 28.517492 Isocitric acid Methyl hippurate 4-Methylhippuric 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 Aminohippuric acid 2-dehydro-D-gluconic acid D-Glucuronic Acid 0.392143 0.90458 0.459189 0.538086 1.384438 1.312401 0.399829 1.074436 0 0.322319 0.564489 0.546025 0.301563 0.511073 0.428686 0.276493 0 0.304162 0.312285 0 0.296785 0.284212 0.337133 0.283256 0.404394 0.241728 0.313879 0.255024 0.252134 0 0 0.287205 Salicyluric acid 4-Hydroxyhippuric acid 1,3-Dimethyluric-Acid 0 0 0 0 0 0 0.017763 0 0 0.003673 0 0 0 0 0 0 0 0 0 0 0 0 0.00614 0 0 0 0 0 0 0 0 0 Gluconic acid 0.615818 1.552002 2.251048 1.898561 1.708443 3.153717 0.967371 4.064501 1.162233 3.405001 2.769932 1.517274 0.64158 1.486473 1.703443 1.830624 1.398894 1.414378 1.080251 2.62618 0.857758 0.812043 1.192545 0.868811 0.490788 0.904996 0.914723 0.755871 0.69165 1.294366 1.4322 0.650484 Vanillylmandelic acid Sebacic acid 0.028289 0.08844 0.036681 0.037026 0.034411 0.123858 0.037898 0.045879 0.035623 0.076485 0.01544 0.078153 0.048621 0.065627 0.011029 0.042843 0.026976 0.119706 0.033793 0.03065 0.028504 0.125365 0.067908 0.091744 0.03433 0.088713 0.016886 0.099413 0.04851 0.033116 0.022374 0.067138 o-Methoxyphenyl sulfate 0.000581 0.00085 0.000291 0.001237 0.000607 0.000943 0.000285 0.000184 0.00144 0.000214 0.000514 0.000607 0.01002 0.000258 0.001136 0.000218 0.001064 0.000224 0.00024 0.001061 0.000436 0.000577 0.000499 0.000292 0.000286 0.000259 0.000504 0.000573 0.006443 0.000196 0.001123 0.000207 Cinnamoylglycine Xanthurenic acid Pyrogallol-1-O-sulphate 0.002299 0 0 0 0 0.033033 0 0 0.010382 0 0.00833 0 0.001155 0 0.014418 0 0.005236 0 0 0 0 0.024303 0 0.000536 0.006509 0 0.009061 0 0.000505 0 0.018904 0 Thioctic acid 2-Methylcitric acid 0.06845 0.070289 0.180763 0.071562 0.091288 0.080061 0.337531 0.06637 0.052683 0.057684 0.103646 0.063061 0.119745 0.081795 0.094204 0.223901 0.047573 0.247966 0.058775 0.144196 0.289206 0.176353 0.295318 0.092073 0.150914 0.057317 0.124623 0.069197 0.094459 0.080548 0.066151 0.121654 Glucaric acid 0.079534 0.126354 0.148781 0.227855 0.228438 0.142359 0.179783 0.157109 0.082035 0.137795 0.141012 0.129627 0.099109 0.148911 0.150954 0.143516 0.044307 0.078645 0.059481 0.056458 0.104958 0.076171 0.094364 0.067706 0.108838 0.055925 0.078995 0.047016 0.068744 0.05709 0.066188 0.073972 3-Methoxytyrosine 0.05609 0.106784 0.04982 0.025319 0 0 0.039535 0.066643 0 0.045445 0.032608 0 0 0 0.05794 0 0.011733 0.023151 0.043741 0 0.015001 0 0 0.032593 0 0 0 0 0 0.041385 0.013898 0.081643 N-Acetyl-S-(3-hydroxypropyl)cysteine 0.076972 0.098019 0.078012 0.071999 0.089383 0.080303 0.036364 0.111923 0.0683 0.087486 0.08482 0.074097 0.06532 0.115355 0.09571 0.074489 0.056019 0.08261 0.094516 0.078207 0.080089 0.073687 0.080385 0.059978 0.077227 0.084287 0.071523 0.071163 0.071642 0.068726 0.086178 0.087354 Myristic acid 0.290507 0.578549 0.487305 0.248443 0.647749 0.353734 0.356824 0.530711 0.290092 0.506491 0.342814 0.379413 0.529261 0.432204 0.374656 0.34852 0.372688 0.449456 0.239008 0.253595 0.286969 0.253306 0.285119 0.527074 0.330347 0.293456 0.254854 0.252726 0.343773 0.245335 0.264338 0.377914 2'-Deoxyuridine 0.023028 0.013482 0.043347 0.032207 0.007443 0.043982 0.018964 0.008161 0.054295 0.014197 0.018917 0.067115 0.028256 0.134896 0.047733 0.054574 0.036943 0.025391 0.015188 0.037473 0.051285 0.03984 0.028703 0.035097 0.023561 0.036304 0.035181 0.030979 0.040192 0.050599 0.022448 0.037227 Dodecanedioic acid Xylulose 5-phosphate 2.44987 3.467982 5.099573 2.947473 1.091634 4.76729 3.382754 2.570594 5.646242 1.818245 3.817298 3.587262 5.863592 8.048581 3.81142 7.535089 6.885046 4.374843 2.499819 5.395316 4.073686 4.663687 3.152532 4.438832 2.137981 4.024992 6.031034 4.347451 7.014315 5.430911 4.090336 3.125818 Ribose-5-Phosphate 2.852494 4.497117 5.052511 4.341113 1.741331 4.875878 4.514543 3.988939 6.700289 2.854657 5.189581 4.960738 6.909825 7.726243 3.714906 8.865283 8.367562 4.281375 3.23679 5.598024 4.658108 5.15994 3.930133 4.874127 3.611544 4.552414 6.873761 5.945226 7.621169 5.631597 3.898024 3.481135 Dopamine 3-O-sulfate 0.0095 0.004086 0.005413 0.008008 0.002235 0.003851 0.006669 0.002195 0.003194 0.008228 0.006785 0.003943 0.003375 0.002351 0.002042 0.002641 0.012329 0.004621 0.00519 0.008916 0.005528 0.004532 0.01121 0.002279 0.003536 0.005524 0.00676 0.00487 0.008708 0.004976 0.006094 0.004309 Dopamine 4-O-sulfate Thymidine Uridine 10.703078 5.79602 8.722688 18.470502 0.960356 16.546165 10.240598 3.182506 16.212757 5.49003 12.030457 10.751618 13.268138 30.017184 29.3161 18.313712 11.05118 8.327243 6.762352 14.380899 16.180075 16.988034 14.099232 11.384289 11.023642 14.425463 14.010028 11.283844 12.83693 13.631404 10.669637 19.166903 Glucose 1-phosphate 0.857623 1.397831 0.800773 1.232239 1.121999 1.148455 1.206541 1.17808 1.324984 1.200076 0.981468 1.029214 1.248343 0.902206 1.155401 1.108293 0.713363 0.894507 0.918925 0.951311 0.935818 1.170607 1.068188 0.821552 1.354394 0.95225 0.921876 1.107587 0.826781 0.90653 1.019797 1.04887 Fructose-6-phosphate 14.589599 29.369707 29.827959 2.748191 1.860976 22.68161 6.21962 13.517744 16.980216 8.380214 7.888621 6.560474 11.027871 28.484054 9.77909 9.161257 8.343567 19.61683 13.751209 18.676285 9.044213 16.938374 14.348255 14.283574 3.783567 12.842894 15.215134 6.959216 13.366916 13.626997 17.034701 9.969108 Mannose 6-phosphate 3.087351 3.008172 5.467221 0.353362 0.226571 5.615796 1.095185 2.74557 2.640923 0.742219 1.584527 1.160558 2.24549 7.593857 2.180291 2.469043 2.165084 3.687847 2.041603 5.67744 2.511704 4.043658 3.569611 4.237921 0.622492 1.961608 3.204273 2.524498 2.941467 4.653579 4.174701 2.733735 Inosine 55.661527 36.749971 55.578498 57.805073 30.321723 60.223266 79.197933 66.012959 106.320186 71.26645 81.399274 57.684719 78.535156 86.290966 58.808801 111.289344 46.813253 54.178373 48.303004 78.283846 73.770052 75.091309 62.381386 48.48908 45.030517 62.462425 68.166604 58.986513 56.737566 66.544619 69.185979 66.996234 alpha-Linolenic 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 p-Cresol glucuronide 0.019637 0.247953 0.007681 0.014327 0.016574 0.056008 0 0.384262 0.017054 0 0.007158 0.009614 0.008317 0.023829 0.009673 0.012158 0.073497 0.036314 0.039777 0.024065 0.01432 0.008653 0.139865 0.008589 0.024223 0.011329 0.027869 0.03851 0.03046 0.019347 N4-Acetylcytidine 0.008851 0.009052 0.011564 0.00947 0.021972 0.008579 0.00869 0.00745 0.005027 0.018508 0.010502 0.014588 0.012614 0.008906 0.010191 0.008735 0.009107 0.010554 0.004177 0.010394 0.01782 0.007923 0.009367 0.006728 0.007033 0.016538 0.008351 0.006328 0.008697 0.010175 0.00733 0.012025 Hexadecanedioic acid 0.00012 0.000365 0.000146 0 0.000232 0.000118 0.000126 0.000866 0.000118 0.000261 0.000105 0.000388 0.0001 0.000164 0 0.000295 0.000173 0.000171 0 0 0 0.000105 0 0.000464 0.000176 0.000212 0.000118 0.000255 0.000137 0.000197 0 0.000212 N-Acetyl-D-Glucosamine 6-Phosphate 0.643603 3.947486 5.265129 0.93286 3.594468 2.545912 2.191083 5.403361 1.375502 4.533756 4.197052 3.763068 2.858833 3.287367 2.031508 3.101234 2.230474 1.177833 0.702381 1.130174 1.552064 1.597278 1.503725 1.487965 0.770746 1.400251 1.065805 0.830018 1.301665 1.575276 0.808956 0.809802 Spaglumic acid 0.092054 0.060044 0.168724 1.071015 0.073985 0.133093 0.16587 0.01334 0.0969 0.092017 0.149494 0.111288 0.18534 0.1292 0.570625 0.196018 0.09218 0.066143 0.130784 0.099102 0.090758 0.088882 0.139964 0.073657 0.131514 0.074434 0.064465 0.112911 0.074052 0.067935 0.030528 0.081391 D-Ribulose 1,5-bisphosphate 1.150684 0.747571 1.415784 1.143787 1.362453 1.484569 1.145532 1.887436 2.071673 0.796201 1.922119 1.169825 1.56589 1.222944 1.866799 1.401578 2.951232 3.057234 1.559434 0.643724 1.210669 1.509045 1.639825 1.584148 0.985564 0.878554 1.225731 0.642212 0.483565 0.815385 1.348556 1.002618 Thymidine-5'-phosphate 0.007881 0.073333 0.012491 0.081598 0.029095 0.057761 0.047655 0.02888 0.006847 0.018826 0.010231 0.024345 0.014308 0.043309 0.109362 0 0 0 0.011071 0.008307 0.006272 0 0.009066 0.00495 0.022617 0.009435 0 0 0 0.004475 0.007609 0.008864 Cyclic AMP 0.032842 0.040252 0.030526 0.025247 0.019349 0.038586 0.047874 0.031803 0.053882 0.024128 0.047132 0.027391 0.05138 0.059722 0.023311 0.05995 0.01161 0.029086 0.023919 0.031369 0.033716 0.047911 0.035501 0.01412 0.039812 0.037775 0.025696 0.029867 0.021652 0.039864 0.03135 0.039797 2'-Deoxyadenosine-5'-monophosphate 0.482109 3.725967 0.761458 1.201119 1.404448 2.359269 1.834913 1.185716 0.246223 0.896522 0.434145 0.696621 1.22499 1.70772 1.049785 0.205983 0.085116 0.187948 0.508424 0.413921 0.379131 0.289466 0.534237 0.218748 0.875182 0.212321 0.318865 0.395335 0.165305 0.114382 0.22681 0.334567 Sucrose 0.254795 0.430057 0.173279 0 1.021532 1.189469 1.666848 2.647974 0.396951 0 0.381526 1.05873 26.820575 5.437538 0.875602 0 0.150881 0 0.22991 0.226726 0.202946 0 0.160664 0.200237 1.940359 0 0 0 0.314914 0.201402 0 0.153467 Cellobiose 4.991118 3.615667 7.268978 4.339499 4.03821 11.482795 7.769523 5.107989 4.757315 6.39387 13.604708 10.319008 4.26923 45.165938 8.816537 5.426277 14.676743 9.00255 17.758222 6.881235 7.7926 10.198175 15.397395 12.966186 5.303395 7.266836 8.746328 13.958214 8.351397 41.895452 14.729277 7.00837 Trehalose 0.082252 0.067282 0.081479 0.090582 0.162864 0.104932 0.036754 0.082427 0.131343 0.212411 0.078058 0.170841 0.100956 0.159391 0.148261 0.08365 0.114153 0.063838 0.161251 0.085015 0.174268 0.079526 0.081019 0.125934 0.019238 0.076811 0.107279 0.094972 0.130142 0.058458 0.134073 0.091962 Lactose 0.238723 0.261689 0.188368 0.450679 0.297488 0.238805 0.211014 0.175227 0.352534 0.343595 0.376799 0.367528 0.389414 0.582972 0.400802 0.304548 0.418016 0.317774 0.249789 0.324345 0.322671 0.318283 0.300229 0.305787 0.175502 0.387757 0.314575 0.304181 0.629375 0.394278 0.396509 0.21174 Gentiobiose 0.261085 0.402421 0 0 0.984875 1.232153 1.679745 2.859049 0.393058 0 0.413546 1.053499 29.887385 5.816413 0.966168 0 0 0 0.21996 0.149753 0.218182 0 0.170573 0.174159 2.00848 0 0 0 0.35184 0.162822 0 0.117261 Cyclic guanosine monophosphate 0.016101 0.001535 0 0.004564 0.00332 0.001771 0.007243 0 0.002977 0.00238 0.001203 0.007881 0.001857 0.003091 0.00251 0.001308 0.0888 0.021585 0.008219 0.018435 0.012315 0.04018 0.011146 0.019917 0.015445 0.041123 0.012207 0.028756 0.100588 0.039822 0.019607 0.024917 2'-Deoxyguanosine 5'-monophosphate 0 0.022228 0.015902 0.021006 0.017026 0.016993 0.018789 0.01752 0 0.014102 0.013394 0 0.011787 0.014496 0.018764 0 0 0 0 0 0 0 0.010835 0 0.012161 0 0 0 0 0 0 0 Prostaglandin E2 0.000983 0.025911 0.026661 0.001733 0.006844 0.001055 0.00147 0.000221 0.002264 0.022437 0.050996 0.005815 0.020596 0.005533 0.00098 0.002941 0.004693 0.017675 0.000526 0.021224 0.016786 0.000031 0.017186 0.000211 0.000366 0.002308 0.002092 0.000335 0.001279 0.002694 0.000519 0.000365 Prostaglandin D1 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 Aldosterone Guanosine-5'-monophosphate 2.98594 4.792031 1.975708 3.246936 4.272051 3.540566 5.437615 3.749768 2.734774 1.921146 1.674255 1.199287 1.925359 1.138466 3.086076 0.045527 0 0.678184 2.831619 1.16873 1.452173 0.972374 2.204798 1.067829 3.560036 0.675525 0.96058 1.258112 0.855508 1.014756 1.459869 3.127699 Xanthylic acid (XMP) 0.044006 0.125286 0.454661 0.703085 1.070034 0.268788 0.232155 0.191676 0.043541 0.568679 0.13108 0.168138 0.180173 0.113443 0.210782 0.139035 0.011806 0.040324 0.058919 0.048187 0.687401 0.112878 0.091811 0.027623 0.07193 0.082119 0.046842 0.057047 0.059312 0.044488 0.055105 0.203191 Lithocholic acid 0.017527 0.126318 0.039552 0 0.399161 0.014805 0.014183 0.005032 0.013779 0.255829 0.036287 0.044626 0.013797 0.002746 0.010852 0.00713 0.013363 0.052554 0.023868 0.009081 0.013059 0.025867 0.002281 0.023155 0.12184 0.034499 0.031114 0.016319 0.054095 0.027633 0.029263 0.034628 2'-Deoxycytidine diphosphate 0.000299 0.000618 0 0 0 0.000496 0.000707 0 0 0 0 0 0 0.000372 0 0 0 0.000321 0.000203 0 0.000238 0.000227 0.000306 0.000197 0.000436 0 0.000205 0 0 0 0 0.000232 Nutriacholic acid Deoxycholic acid 0 0 -0.002569 0 0 0 0 0 0 0.000217 0 0 0 0 0 0 0 0 0.002205 0 0 0 0 0 0 0 0 0 0 0 0 0 Thymidine-5'-diphosphate 0.006136 0.031931 0 0 0.007896 0.013757 0.00665 0.006295 0 0 0 0 0 0.014067 0.017024 0 0 0 0 0 0 0.005565 0 0 0.010104 0 0 0 0.005306 0 0 0.006247 Cytidine-5'-diphosphate 0.309638 0.226957 -0.003101 0.019798 0.021407 0.119878 0.108334 0 0.090553 0.018611 0.021858 0.018444 0.039152 0.063284 0.065727 -0.001344 0 0.063329 0.199485 0.136805 0.17898 0.226681 0.270544 0.186026 0.399016 0.146375 0.178689 0.187042 0.148263 0.072053 0.129817 0.35637 Uridine-5'-diphosphate 3.697861 4.359457 0.568553 1.398397 1.107626 1.724445 1.438055 1.291318 0.651437 0.87789 0.604527 0.56908 0.719963 2.225876 3.266171 0.291596 0 1.829826 3.098069 2.727171 2.618979 2.246023 3.37391 1.914242 4.383105 1.614241 1.836148 1.852539 1.690703 1.453565 2.504259 4.056008 3-Oxocholic acid 7-Ketodeoxycholic acid Cholic acid Trehalose-6-phosphate 0 0 -0.016008 -0.01126 0 0 -0.011332 -0.01715 0 -0.016349 0 0 -0.014995 0 0 -0.013843 -0.009262 0 -0.012721 0 -0.016123 0 -0.01472 -0.016978 -0.011118 0 -0.016514 -0.014504 -0.017535 0 -0.016676 -0.01587 Adenosine-5'-diphosphate 3.989021 5.151846 1.319854 1.631479 2.349131 2.56116 3.281506 2.400341 5.88839 1.37218 2.334413 1.296538 2.230775 2.132014 2.546437 3.04054 0.384667 2.492373 3.678963 3.032302 3.276294 2.536935 3.002386 2.249711 3.399739 2.12867 2.058869 2.651586 2.037601 2.143566 3.5435 3.749963 2'-Deoxyguanosine-5'-diphosphate 0.139831 0.11005 0 -0.032762 0.047856 0 0 0.0056 0.089725 0 0 -0.024007 -0.011948 0.093636 0.078169 0.096043 0 0.053768 0.165046 Inosine diphosphate 0.789305 0.540495 0.060688 0.057007 0.1479 0.084256 0.094705 0.133962 0.23351 0.110777 0.11346 0.077733 0.072158 0.284508 0.155818 0.166696 0.040129 0.540695 0.622887 0.597995 0.284238 0.462879 0.38924 0.687962 0.549654 0.570502 0.564601 0.442318 0.499585 0.401168 0.44049 0.476631 Guanosine-5'-diphosphate 1.822857 2.472694 0.645845 0.816042 1.093572 0.998236 1.368883 0.898844 0.500923 0.589462 0.67347 0.499475 0.849075 0.730713 1.182392 0.464496 0.080474 0.630774 1.189159 0.917677 0.944813 0.828372 1.399443 0.799362 1.57386 0.733346 0.862181 0.718524 0.624106 0.601976 0.877649 1.050641 Glycodeoxycholic acid 0 0 0 0 0.066012 0 0 0 0 0 0 0 0 0 0 0 0 0.113416 0 0 0 0 0 0 0 0 0 0 Glycochenodeoxycholic acid 0 0.006916 0 0.015197 0.004029 0.144703 0.015109 0.002902 0.012425 0.003916 0.015644 0.002924 0.014003 0.158411 0 0.018452 0.005025 0.004262 0 0.006033 0 0.285722 0.009851 0.003052 0.009746 0 0.002509 0 0.01657 0.124803 0.002941 0.079561 Glycocholic acid 0 0 0 0 0.132201 0 0 0 0 0.064558 0 0 0.081124 0 0 0 0.005642 0 0.300155 0 0 0.028131 0 0 0 0.100639 0 0 2'-Deoxyuridine 5'-triphosphate 45.297485 84.615362 13.366119 35.179698 104.374044 131.849863 49.882457 6.564981 11.038516 14.712324 9.665278 5.25073 17.712566 29.792753 23.499315 4.509664 0.485517 14.682034 31.425462 14.709041 63.611441 44.693405 20.762886 27.227482 101.658696 26.717094 33.760089 38.941077 45.495158 21.258179 35.723674 61.477213 Enoxolone Thymidine-5-triphosphate 0.062146 0.222716 0 0 0.006386 0.064788 0.071204 0.021799 0.020046 0 0.003498 0 0 0.118956 0 0 0.017202 0.050929 0.048618 0.06065 0.086897 0.027045 0.073893 0.056647 0.067568 0.119661 0.007699 0.029376 0.132993 0.038713 0.04015 0.044657 Cytidine-5'-triphosphate 1.30279 0.465429 0.041751 0.056318 0.090861 0.122537 0.111317 0.058027 0.320495 0.100483 0.082846 0.094447 0.084126 0.37394 0.142031 0.224749 0.025626 0.69267 0.568889 0.860703 0.741604 1.077414 0.689019 1.45679 1.300494 1.035456 0.961629 0.846571 0.833565 0.55628 0.763738 1.075631 Taurochenodeoxycholate 0 0 0 0 0 0.023198 0.001816 0 0.002704 0 0.004976 0 0 0.003656 0 0 0 0 0 0 0 0.049085 0 0 0.00295 0 0 0 0 0.003344 0 0.002337 1-Kestose 0 0 0 0 0 0 0 0 0 0 0 0 0 0.109141 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Raffinose 0.111418 0.022977 0.069342 0.038842 0.020525 0.400408 0.198422 0.067431 0.033381 0.040137 0.213521 0.159847 0 1.839479 0.267887 0.026655 0.291911 0.081588 0.326142 0.064781 0.016292 0.216813 0.397808 0.459252 0.198209 0.033919 0.035378 0.413146 0.08454 0.441942 0.150119 0.090961 Adenosine-5'-triphosphate 38.928335 29.400232 3.318368 3.435633 8.059554 4.825107 6.257919 8.436726 13.12405 7.140239 6.670906 3.856338 3.645543 15.69652 8.935016 10.070456 1.868947 28.567337 32.244363 31.140043 17.913919 24.962457 20.750617 35.684245 26.253366 27.943128 28.089851 21.189616 26.337309 22.024275 25.542288 26.995102 Taurocholic acid 0 0 0 0 0.075217 0.001967 0.004164 0.009355 0 0.030187 0 0 0.004572 0 0 0 0 0.114381 0 0 0.007914 0 0 0 0 0.010611 0 0 UDP-D-glucose 16.138087 12.015667 4.176391 4.401652 5.812361 11.746967 10.944409 17.006641 8.37864 5.443919 6.370835 5.832298 5.128261 8.448916 9.774645 5.608023 1.153263 5.19971 9.988334 9.343613 9.927227 10.474394 9.512148 10.331694 15.956563 8.598498 10.250518 10.88816 8.155663 7.249889 7.909718 11.046016 Naringin Uridine diphosphate glucuronic acid 3.992016 5.1071 1.759613 5.294772 4.575224 2.857396 2.24962 4.794335 1.245272 3.378825 2.141772 2.46391 3.180977 2.503241 3.123299 1.776994 0.398105 1.395747 3.115955 2.488598 3.947555 3.658397 3.323131 1.861898 5.467037 2.263581 3.288859 2.104883 2.631021 3.018701 2.389418 4.133965 Bilirubin 0.381676 0.595785 0.533434 0.888745 0.452363 0.282817 0.431798 0.37955 0.518989 0.395022 0.268735 0.361945 0.426899 0.244828 0.28616 0.862037 0.837677 0.745674 0.554996 0.528915 0.355419 0.187109 0.522903 1.043462 0.374617 0.529067 0.284771 0.412909 0.475481 0.221918 0.319901 0.430579 GDP-L-Fucose 1.17833 1.946654 1.134894 1.278471 1.231455 1.726468 1.870479 1.726433 0.632002 1.100465 1.049094 0.918486 1.204947 1.139295 1.323165 0.979219 0.2619 0.943166 1.415925 0.800137 0.935736 0.997824 0.732308 1.125961 1.256547 0.811741 0.753052 0.781017 0.903286 0.71062 0.920196 1.198251 Glutathione Disulfide 40.655282 47.246185 46.670082 33.211745 33.571095 49.785723 52.338978 63.094219 37.543759 40.13205 43.885149 55.107552 35.071455 40.657993 32.439041 47.865352 14.996258 30.778821 35.953996 33.901856 34.201692 36.051274 41.178174 33.579352 45.608506 39.298696 30.706203 39.48364 26.03711 31.78116 39.656133 43.289693 Acarbose 1,4-Dihydronicotinamide adenine dinucleotide 0.362533 0 0.4131 0 0 0 0.865845 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Maltotetraose 3.440072 0.987276 1.968897 1.417186 1.861776 10.168448 6.221191 2.496427 2.520667 2.16712 6.290875 6.438271 1.437195 51.199732 6.759825 2.010642 13.059375 5.98418 12.306337 6.466684 7.617583 10.45874 16.586936 17.786961 5.430959 6.921648 7.151837 14.067493 7.705358 29.351194 7.856592 5.943768 Flavin adenine dinucleotide 0.349355 0.413349 0.400131 0.2372 0.32179 0.460717 0.477754 0.470303 0.298021 0.413353 0.329717 0.378559 0.390848 0.399153 0.308102 0.345359 0.118127 0.22464 0.267465 0.249881 0.309385 0.315318 0.353441 0.212949 0.410758 0.260568 0.214395 0.261981 0.206436 0.275019 0.212504 0.256783 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Internal standard name Ionization mode Precursor ion m/z Product ion m/z Glycolic Acid IS-neg04_Lac-13C3-1 Negative 75 47 Pyruvic acid? IS-neg05_Suc-2233-d4-1 Negative 87 32 3-Hydroxypropionic acid IS-neg01_Leu-555-d3-1 Negative 89 59 Lactic acid IS-neg04_Lac-13C3-1 Negative 89 43 Acetoacetic acid IS-neg04_Lac-13C3-1 Negative 101 57 2-Hydroxybutyric acid IS-neg06_Hippuric Acid-d5-1 Negative 103 57 3-Hydroxybutyric acid IS-neg04_Lac-13C3-1 Negative 103.02 59 3-Hydroxyisobutyric acid IS-neg04_Lac-13C3-1 Negative 103 73 Glyceric acid IS-neg02_Glu-13C5-N15-1 Negative 105 75 p-Cresol IS-neg02_Glu-13C5-N15-1 Negative 107 77.2 2-Furoic acid IS-neg06_Hippuric Acid-d5-1 Negative 111.01 67.02 Maleic acid IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 115.03 71.03 Levulinic-acid IS-neg06_Hippuric Acid-d5-1 Negative 115.01 71 Fumaric acid IS-neg05_Suc-2233-d4-1 Negative 115 71 Guanidoacetic acid IS-neg02_Glu-13C5-N15-1 Negative 116 74 2-Hydroxy-3-methylbutyric acid IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 117.04 71 2-Hydroxy-2-methylbutyric acid IS-neg06_Hippuric Acid-d5-1 Negative 117.01 71 beta-Hydroxyisovaleric acid IS-neg06_Hippuric Acid-d5-1 Negative 117.02 59 Methylmalonic acid IS-neg04_Lac-13C3-1 Negative 117.03 73.1 Succinic acid IS-neg05_Suc-2233-d4-1 Negative 117 73 3-(Methylthio)propionate IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 119.02 47 Benzoic acid IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 121 77 Erythritol IS-neg06_Hippuric Acid-d5-1 Negative 121 89 Picolinic acid IS-neg04_Lac-13C3-1 Negative 122 78 Phloroglucinol IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 125 83 5-Aminoimidazole-4-carboxamide IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 125 108 2-Oxohexanoic acid IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 129 101.3 3-Methyl-2-oxovaleric acid IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 129.07 101 Citraconic acid IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 129.04 85 Mesaconic acid IS-neg05_Suc-2233-d4-1 Negative 129.01 85 Itaconic acid IS-neg05_Suc-2233-d4-1 Negative 129 85 N-Acetyl-L-alanine IS-neg04_Lac-13C3-1 Negative 130.01 88 3-Guanidinopropionic acid IS-neg02_Glu-13C5-N15-1 Negative 130 88 Hydroxyisocaproic acid IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 131.03 85.1 6-Hydroxyhexanoic acid IS-neg05_Suc-2233-d4-1 Negative 131.07 85.06 Ethylmalonic acid IS-neg04_Lac-13C3-1 Negative 131 87 3-Ureidopropionic acid IS-neg02_Glu-13C5-N15-1 Negative 131.06 88 Methylsuccinic acid IS-neg05_Suc-2233-d4-1 Negative 131.05 87 Glutaric acid IS-neg05_Suc-2233-d4-1 Negative 131.02 87 5-Hydroxyindole IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 132.05 104 L-Malic acid IS-neg05_Suc-2233-d4-1 Negative 133 115 2-Methylbenzoic acid IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 135.04 91.05 L-Threonic acid IS-neg02_Glu-13C5-N15-1 Negative 135 75 Anthranilic acid IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 136 92 Salicylic acid IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 137.1 93 4-Hydroxybenzoic acid IS-neg04_Lac-13C3-1 Negative 137 93 2-Methylglutaric acid IS-neg02_Glu-13C5-N15-1 Negative 145.04 101 Adipic acid IS-neg05_Suc-2233-d4-1 Negative 145.03 83 2-Ketoglutaric?Acid IS-neg05_Suc-2233-d4-1 Negative 145.09 101 N-Acetylserine IS-neg04_Lac-13C3-1 Negative 146 116 trans-Cinnamic acid IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 147 103 Mevalonic acid IS-neg04_Lac-13C3-1 Negative 147.1 59 Citramalic acid IS-pos02_GlU-13C5-N15-1 Negative 147.01 87 3-Hydroxyglutaric acid IS-neg05_Suc-2233-d4-1 Negative 147 85 Benzoylformic acid IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 149 77 L-Arabinose IS-neg04_Lac-13C3-1 Negative 149.04 88.97 L-Tartaric acid IS-neg05_Suc-2233-d4-1 Negative 149 87 Methyl salicylate IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 151 136 2-Hydroxyphenylacetic acid IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 151.01 107 3-Methoxybenzoic acid IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 151 107 Phenoxyacetic acid IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 151.05 93 Mandelic acid IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 151.04 107.05 2-Methoxybenzoic acid IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 151.04 77 3-Hydroxyanthranilic acid IS-neg04_Lac-13C3-1 Negative 152 108 2,3-Dihydroxybenzoic acid IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 153.07 109 Gentisic acid IS-neg06_Hippuric Acid-d5-1 Negative 153.09 109 2,4-Dihydroxybenzoic acid IS-neg06_Hippuric Acid-d5-1 Negative 153 109 3,5-Dihydroxybenzoic acid IS-pos03_GABA-d6-1 Negative 153.01 109 Orotic acid IS-neg04_Lac-13C3-1 Negative 155 111 2,4-Dihydroxypyrimidine-5-carboxylic acid IS-pos03_GABA-d6-1 Negative 155.1 68 N-Isovaleroylglycine IS-neg06_Hippuric Acid-d5-1 Negative 158 74 3-Methyladipic acid IS-neg02_Glu-13C5-N15-1 Negative 159 115 Pimelic acid IS-neg02_Glu-13C5-N15-1 Negative 159.1 97 Tryptophol IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 160 130 3-Hydroxy-3-methylglutaric acid IS-neg05_Suc-2233-d4-1 Negative 161 99 2-Hydroxyadipic acid IS-neg05_Suc-2233-d4-1 Negative 161 143 Acetylcysteine IS-neg06_Hippuric Acid-d5-1 Negative 162 84 Phenylpyruvic acid IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 163 91 L-Rhamnose IS-neg06_Hippuric Acid-d5-1 Negative 163.06 88.97 1,5-Anhydro-D-Glucitol IS-neg01_Leu-555-d3-1 Negative 163.01 101 3-Methylxanthine IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 165 122 Atrolactic acid IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 165.02 121 3-(3-Hydroxyphenyl)propanoic acid IS-neg06_Hippuric Acid-d5-1 Negative 165.06 121.06 Desaminotyrosine IS-neg06_Hippuric Acid-d5-1 Negative 165.01 121 Terephthalic acid IS-neg05_Suc-2233-d4-1 Negative 165.04 121 Quinolinic acid IS-neg05_Suc-2233-d4-1 Negative 166 122 4-(Methylthio)benzoic acid IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 167.01 123 Orsellinic acid IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 167.03 167.03 Homogentisic acid IS-neg06_Hippuric Acid-d5-1 Negative 167 123 p-Hydroxymandelic acid IS-neg04_Lac-13C3-1 Negative 167.03 167.03 Uric acid IS-neg02_Glu-13C5-N15-1 Negative 167.01 124 Phosphoenolpyruvic acid IS-neg05_Suc-2233-d4-1 Negative 167 79 Cysteic Acid IS-neg02_Glu-13C5-N15-1 Negative 168 81 Gallic acid IS-neg05_Suc-2233-d4-1 Negative 169.01 125 Glycerophosphoric acid IS-neg05_Suc-2233-d4-1 Negative 171 79 Suberic acid IS-neg02_Glu-13C5-N15-1 Negative 173.1 111 Formiminoglutamic acid IS-neg02_Glu-13C5-N15-1 Negative 173.03 128 cis-Aconitic acid IS-neg05_Suc-2233-d4-1 Negative 173.01 129 N-Acetyl-L-aspartic acid IS-neg05_Suc-2233-d4-1 Negative 174 88 2-Isopropylmalic acid IS-neg02_Glu-13C5-N15-1 Negative 175.02 115 Allantoic acid IS-neg02_Glu-13C5-N15-1 Negative 175 89 N-carbamoyl-L-aspartate IS-neg05_Suc-2233-d4-1 Negative 175.03 132 N-Formyl-L-methionine IS-neg06_Hippuric Acid-d5-1 Negative 176.04 98.02 Gluconolactone IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 177 129 Cyclamic acid IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 178 80 Hippuric acid IS-neg06_Hippuric Acid-d5-1 Negative 178 134 4-Hydroxyphenylpyruvic acid IS-neg06_Hippuric Acid-d5-1 Negative 178.9 107 Homovanillic acid IS-neg04_Lac-13C3-1 Negative 181.04 137 D-Tagatose IS-neg04_Lac-13C3-1 Negative 179.06 88.96 D-Fructose IS-neg04_Lac-13C3-1 Negative 179.06 88.96 L-Sorbose IS-neg04_Lac-13C3-1 Negative 179.06 88.96 D-(+)-Allose IS-neg04_Lac-13C3-1 Negative 179.06 88.96 Caffeic acid IS-neg04_Lac-13C3-1 Negative 179.01 135 D-Glucose IS-neg04_Lac-13C3-1 Negative 179.06 88.96 Inositol IS-neg02_Glu-13C5-N15-1 Negative 179 161 L-Methionine sulfone IS-neg04_Lac-13C3-1 Negative 180 79 3-Methyluric acid IS-neg04_Lac-13C3-1 Negative 181.01 138 Galactitol IS-neg04_Lac-13C3-1 Negative 181 101 4-Pyridoxic acid IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 182 138 L-Homocysteic?Acid IS-neg05_Suc-2233-d4-1 Negative 182 80 3-Indoleacrylic Acid IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 186 142 3-Hydroxydecanoic acid IS-pos05_Nic-2456-d4-1 Negative 187.01 59 Azelaic acid IS-pos03_GABA-d6-1 Negative 187.1 125.1 alpha-Cyano-4-hydroxycinnamic acid IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 188.03 144 Kynurenic acid IS-neg06_Hippuric Acid-d5-1 Negative 188.01 144 N-Acetyl-L-glutamic acid IS-neg05_Suc-2233-d4-1 Negative 188.06 102.05 gamma-Carboxyglutamic acid IS-neg05_Suc-2233-d4-1 Negative 190.1 102 Quinic acid IS-neg02_Glu-13C5-N15-1 Negative 191.1 85 Citric Acid IS-neg05_Suc-2233-d4-1 Negative 191 111 Isocitric acid IS-neg05_Suc-2233-d4-1 Negative 191.02 111 Methyl hippurate IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 192 160 4-Methylhippuric acid IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 192.1 148.1 Aminohippuric acid IS-neg04_Lac-13C3-1 Negative 193 149 2-dehydro-D-gluconic acid IS-neg04_Lac-13C3-1 Negative 193.1 103 D-Glucuronic Acid IS-neg02_Glu-13C5-N15-1 Negative 193 73 Salicyluric acid IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 194 93 4-Hydroxyhippuric acid IS-neg04_Lac-13C3-1 Negative 194.01 100 1,3-Dimethyluric-Acid IS-neg06_Hippuric Acid-d5-1 Negative 195 180 Gluconic acid IS-pos02_GlU-13C5-N15-1 Negative 195 75 Vanillylmandelic acid IS-neg04_Lac-13C3-1 Negative 197 137 Sebacic acid IS-neg04_Lac-13C3-1 Negative 201.1 139.1 o-Methoxyphenyl sulfate IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 203 108 Cinnamoylglycine IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 204 160 Xanthurenic acid IS-neg04_Lac-13C3-1 Negative 204.01 160 Pyrogallol-1-O-sulphate IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 205.01 123 Thioctic acid IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 205 171.1 2-Methylcitric acid IS-neg05_Suc-2233-d4-1 Negative 205 125 Glucaric acid IS-neg05_Suc-2233-d4-1 Negative 209 85 3-Methoxytyrosine IS-neg04_Lac-13C3-1 Negative 210.1 134 N-Acetyl-S-(3-hydroxypropyl)cysteine IS-neg04_Lac-13C3-1 Negative 220 89 Myristic acid IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 227.2 227.2 2'-Deoxyuridine IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 227 94 Dodecanedioic acid IS-neg04_Lac-13C3-1 Negative 229.14 211.1 Xylulose 5-phosphate IS-neg05_Suc-2233-d4-1 Negative 229.2 79 Ribose-5-Phosphate IS-neg05_Suc-2233-d4-1 Negative 229 79 Dopamine 3-O-sulfate IS-neg06_Hippuric Acid-d5-1 Negative 232.01 152 Dopamine 4-O-sulfate IS-neg06_Hippuric Acid-d5-1 Negative 232 152 Thymidine IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 241 151 Uridine IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 243 200 Glucose 1-phosphate IS-neg05_Suc-2233-d4-1 Negative 259.01 79 Fructose-6-phosphate IS-neg05_Suc-2233-d4-1 Negative 259.1 97 Mannose 6-phosphate IS-neg05_Suc-2233-d4-1 Negative 259.04 97 Inosine IS-neg06_Hippuric Acid-d5-1 Negative 267 135 alpha-Linolenic acid IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 277.22 259.21 p-Cresol glucuronide IS-neg06_Hippuric Acid-d5-1 Negative 283.1 113 N4-Acetylcytidine IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 284 109 Hexadecanedioic acid IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 285.21 267.2 N-Acetyl-D-Glucosamine 6-Phosphate IS-neg05_Suc-2233-d4-1 Negative 300 199 Spaglumic acid IS-neg05_Suc-2233-d4-1 Negative 303 128 D-Ribulose 1,5-bisphosphate IS-pos05_Nic-2456-d4-1 Negative 309 97 Thymidine-5'-phosphate IS-neg05_Suc-2233-d4-1 Negative 321 195 Cyclic AMP IS-neg05_Suc-2233-d4-1 Negative 328 134 2'-Deoxyadenosine-5'-monophosphate IS-neg02_Glu-13C5-N15-1 Negative 330 79 Sucrose IS-neg05_Suc-2233-d4-1 Negative 341.11 179.08 Cellobiose IS-neg05_Suc-2233-d4-1 Negative 341.11 160.98 Trehalose IS-neg05_Suc-2233-d4-1 Negative 341.11 179.08 Lactose IS-neg05_Suc-2233-d4-1 Negative 341.11 160.98 Gentiobiose IS-neg05_Suc-2233-d4-1 Negative 341.11 71.04 Cyclic guanosine monophosphate IS-neg05_Suc-2233-d4-1 Negative 344 150 2'-Deoxyguanosine 5'-monophosphate IS-neg05_Suc-2233-d4-1 Negative 346 150 Prostaglandin E2 IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 351.2 271 Prostaglandin D1 IS-pos05_Nic-2456-d4-1 Negative 353.23 317.2 Aldosterone IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 359.01 189.1 Guanosine-5'-monophosphate IS-neg05_Suc-2233-d4-1 Negative 362 211 Xanthylic acid (XMP) IS-neg05_Suc-2233-d4-1 Negative 363.03 211 Lithocholic acid IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 375.3 375.3 2'-Deoxycytidine diphosphate IS-neg05_Suc-2233-d4-1 Negative 386 159 Nutriacholic acid IS-pos05_Nic-2456-d4-1 Negative 389.3 273 Deoxycholic acid IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 391.2 345.2 Thymidine-5'-diphosphate IS-neg05_Suc-2233-d4-1 Negative 401 159 Cytidine-5'-diphosphate IS-neg05_Suc-2233-d4-1 Negative 402 384 Uridine-5'-diphosphate IS-neg05_Suc-2233-d4-1 Negative 403 111 3-Oxocholic acid IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 405.3 289 7-Ketodeoxycholic acid IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 405.31 289 Cholic acid IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 407.2 343 Trehalose-6-phosphate IS-neg05_Suc-2233-d4-1 Negative 421 241 Adenosine-5'-diphosphate IS-neg05_Suc-2233-d4-1 Negative 426.1 328 2'-Deoxyguanosine-5'-diphosphate IS-neg05_Suc-2233-d4-1 Negative 426.12 408 Inosine diphosphate IS-neg05_Suc-2233-d4-1 Negative 427 135 Guanosine-5'-diphosphate IS-neg05_Suc-2233-d4-1 Negative 442 159 Glycodeoxycholic acid IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 448.2 402 Glycochenodeoxycholic acid IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 448.3 74 Glycocholic acid IS-neg06_Hippuric Acid-d5-1 Negative 464 74 2'-Deoxyuridine 5'-triphosphate IS-neg05_Suc-2233-d4-1 Negative 467 369 Enoxolone IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 469 425 Thymidine-5-triphosphate IS-neg05_Suc-2233-d4-1 Negative 481 383 Cytidine-5'-triphosphate IS-neg05_Suc-2233-d4-1 Negative 482 159 Taurochenodeoxycholate IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 498.31 80 1-Kestose IS-neg02_Glu-13C5-N15-1 Negative 503.16 71.04 Raffinose IS-neg02_Glu-13C5-N15-1 Negative 503.16 221.12 Adenosine-5'-triphosphate IS-neg05_Suc-2233-d4-1 Negative 506 158.8 Taurocholic acid IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 514.3 80 UDP-D-glucose IS-neg05_Suc-2233-d4-1 Negative 565 323 Naringin IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 579 271 Uridine diphosphate glucuronic acid IS-neg05_Suc-2233-d4-1 Negative 579 403 Bilirubin IS-neg03_Anthranilic acid-(phenyl-13C6)-1 Negative 583.3 285 GDP-L-Fucose IS-neg05_Suc-2233-d4-1 Negative 588 442 Glutathione Disulfide IS-neg05_Suc-2233-d4-1 Negative 611 306 Acarbose IS-neg02_Glu-13C5-N15-1 Negative 644.24 160.99 1,4-Dihydronicotinamide adenine dinucleotide IS-neg02_Glu-13C5-N15-1 Negative 664 397 Maltotetraose IS-neg05_Suc-2233-d4-1 Negative 665.21 341.08 Flavin adenine dinucleotide IS-neg02_Glu-13C5-N15-1 Negative 784 437 METABOLITES_END #END