#METABOLOMICS WORKBENCH SIMR_Core_Facility_20220921_043916 DATATRACK_ID:3469 STUDY_ID:ST002301 ANALYSIS_ID:AN003757 PROJECT_ID:PR001474 VERSION 1 CREATED_ON September 30, 2022, 3:31 pm #PROJECT PR:PROJECT_TITLE Serum metabolomics profiling identifies new predictive biomarkers for disease PR:PROJECT_TITLE severity in COVID-19 patients PR:PROJECT_SUMMARY Over the last three years, numerous groups have reported on different predictive PR:PROJECT_SUMMARY models of disease severity in COVID-19 patients. However, almost all such PR:PROJECT_SUMMARY models, which relied on serum biomarkers, clinical data or a combination of PR:PROJECT_SUMMARY both, were subsequently deemed as cumbersome, inadequate and/or subject to bias. PR:PROJECT_SUMMARY Moreover, although serum metabolomics profiling has shown significant PR:PROJECT_SUMMARY differences among patients with different degrees of disease severity, the use PR:PROJECT_SUMMARY of serum metabolomics profiling to identify prognostic biomarkers has, so far, PR:PROJECT_SUMMARY been neglected. Herein, we sought to develop highly predictive models of disease PR:PROJECT_SUMMARY severity by integrating routine laboratory findings and serum metabolomics PR:PROJECT_SUMMARY profiling which identified several metabolites including K_4_aminophenol, PR:PROJECT_SUMMARY acetaminophen and cytosine as potential biomarkers of disease severity in PR:PROJECT_SUMMARY COVID-19 patients. Two models were subsequently developed and internally PR:PROJECT_SUMMARY validated on the basis of ROC-AUC values. The predictive accuracy of the first PR:PROJECT_SUMMARY model was 0.998 (95% CI: 0.992 to 1.000) with an optimal cut-off risk score of 4 PR:PROJECT_SUMMARY biomarkers from among 8 linearly-related biomarkers (D-dimer, ferritin, PR:PROJECT_SUMMARY neutrophil counts, Hp, sTfR, K_4_aminophenol, acetaminophen and cytosine). The PR:PROJECT_SUMMARY predictive accuracy of the second model was 0.996 (95% CI: 0.989 to 1.000) with PR:PROJECT_SUMMARY an optimal cut-off risk score of 3 biomarkers from among 6 biomarkers (D-dimer, PR:PROJECT_SUMMARY ferritin, neutrophil counts, Hp, sTfR and cytosine). The two models are of high PR:PROJECT_SUMMARY predictive power, need a small number of variables that can be acquired at PR:PROJECT_SUMMARY minimal cost and effort, and can be applied independent of non-empirical PR:PROJECT_SUMMARY clinical data. In conclusion, the metabolomics profiling data and the modeling PR:PROJECT_SUMMARY work stemming from it, as presented here, could further explain the cause of PR:PROJECT_SUMMARY COVID-19 disease prognosis and patient management. PR:INSTITUTE Sharjah Institute for Medical Research PR:LAST_NAME Soares PR:FIRST_NAME Nelson PR:ADDRESS M32, SIMR, College of Pharmacy, Health Sciences, University of Sharjah, Sharjah, PR:ADDRESS UAE, Sharjah, 000, United Arab Emirates PR:EMAIL nsoares@sharjah.ac.ae PR:PHONE +971 50 159 4048 #STUDY ST:STUDY_TITLE Serum metabolomics profiling identifies new predictive biomarkers for disease ST:STUDY_TITLE severity in COVID-19 patients ST:STUDY_SUMMARY Over the last three years, numerous groups have reported on different predictive ST:STUDY_SUMMARY models of disease severity in COVID-19 patients. However, almost all such ST:STUDY_SUMMARY models, which relied on serum biomarkers, clinical data or a combination of ST:STUDY_SUMMARY both, were subsequently deemed as cumbersome, inadequate and/or subject to bias. ST:STUDY_SUMMARY Moreover, although serum metabolomics profiling has shown significant ST:STUDY_SUMMARY differences among patients with different degrees of disease severity, the use ST:STUDY_SUMMARY of serum metabolomics profiling to identify prognostic biomarkers has, so far, ST:STUDY_SUMMARY been neglected. Herein, we sought to develop highly predictive models of disease ST:STUDY_SUMMARY severity by integrating routine laboratory findings and serum metabolomics ST:STUDY_SUMMARY profiling which identified several metabolites including K_4_aminophenol, ST:STUDY_SUMMARY acetaminophen and cytosine as potential biomarkers of disease severity in ST:STUDY_SUMMARY COVID-19 patients. Two models were subsequently developed and internally ST:STUDY_SUMMARY validated on the basis of ROC-AUC values. The predictive accuracy of the first ST:STUDY_SUMMARY model was 0.998 (95% CI: 0.992 to 1.000) with an optimal cut-off risk score of 4 ST:STUDY_SUMMARY biomarkers from among 8 linearly-related biomarkers (D-dimer, ferritin, ST:STUDY_SUMMARY neutrophil counts, Hp, sTfR, K_4_aminophenol, acetaminophen and cytosine). The ST:STUDY_SUMMARY predictive accuracy of the second model was 0.996 (95% CI: 0.989 to 1.000) with ST:STUDY_SUMMARY an optimal cut-off risk score of 3 biomarkers from among 6 biomarkers (D-dimer, ST:STUDY_SUMMARY ferritin, neutrophil counts, Hp, sTfR and cytosine). The two models are of high ST:STUDY_SUMMARY predictive power, need a small number of variables that can be acquired at ST:STUDY_SUMMARY minimal cost and effort, and can be applied independent of non-empirical ST:STUDY_SUMMARY clinical data. In conclusion, the metabolomics profiling data and the modeling ST:STUDY_SUMMARY work stemming from it, as presented here, could further explain the cause of ST:STUDY_SUMMARY COVID-19 disease prognosis and patient management. ST:INSTITUTE Sharjah Institute for Medical Research ST:LAST_NAME Soares ST:FIRST_NAME Nelson ST:ADDRESS M32, SIMR, College of Pharmacy, Health Sciences, University of Sharjah, Sharjah, ST:ADDRESS UAE, Sharjah, 000, United Arab Emirates ST:EMAIL nsoares@sharjah.ac.ae ST:PHONE +971501594048 #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 SK01-365-691 Plasma01-01_7_1_2272 Severity of Disease:Severe RAW_FILE_NAME=Plasma01-01_7_1_2272.d SUBJECT_SAMPLE_FACTORS SK01-365-691 Plasma01-02_7_1_2273 Severity of Disease:Severe RAW_FILE_NAME=Plasma01-02_7_1_2273.d SUBJECT_SAMPLE_FACTORS S2-032 Plasma02-01_8_1_2274 Severity of Disease:Mild RAW_FILE_NAME=Plasma02-01_8_1_2274.d SUBJECT_SAMPLE_FACTORS S2-032 Plasma02-02_8_1_2275 Severity of Disease:Mild RAW_FILE_NAME=Plasma02-02_8_1_2275.d SUBJECT_SAMPLE_FACTORS SK01-245-635 Plasma03-01_9_1_2276 Severity of Disease:Severe RAW_FILE_NAME=Plasma03-01_9_1_2276.d SUBJECT_SAMPLE_FACTORS SK01-245-635 Plasma03-02_9_1_2277 Severity of Disease:Severe RAW_FILE_NAME=Plasma03-02_9_1_2277.d SUBJECT_SAMPLE_FACTORS SK01-365-081 Plasma04-01_10_1_2278 Severity of Disease:Severe RAW_FILE_NAME=Plasma04-01_10_1_2278.d SUBJECT_SAMPLE_FACTORS SK01-365-081 Plasma04-02_10_1_2279 Severity of Disease:Severe RAW_FILE_NAME=Plasma04-02_10_1_2279.d SUBJECT_SAMPLE_FACTORS SK01-365-918 Plasma05-01_11_1_2280 Severity of Disease:Severe RAW_FILE_NAME=Plasma05-01_11_1_2280.d SUBJECT_SAMPLE_FACTORS SK01-365-918 Plasma05-02_11_1_2281 Severity of Disease:Severe RAW_FILE_NAME=Plasma05-02_11_1_2281.d SUBJECT_SAMPLE_FACTORS SK01-365-652 Plasma06-01_12_1_2282 Severity of Disease:Severe RAW_FILE_NAME=Plasma06-01_12_1_2282.d SUBJECT_SAMPLE_FACTORS SK01-365-652 Plasma06-02_12_1_2283 Severity of Disease:Severe RAW_FILE_NAME=Plasma06-02_12_1_2283.d SUBJECT_SAMPLE_FACTORS SK01-122-808 Plasma07-01_13_1_2284 Severity of Disease:Severe RAW_FILE_NAME=Plasma07-01_13_1_2284.d SUBJECT_SAMPLE_FACTORS SK01-122-808 Plasma07-02_13_1_2285 Severity of Disease:Severe RAW_FILE_NAME=Plasma07-02_13_1_2285.d SUBJECT_SAMPLE_FACTORS S2-031 Plasma08-01_14_1_2286 Severity of Disease:Mild RAW_FILE_NAME=Plasma08-01_14_1_2286.d SUBJECT_SAMPLE_FACTORS S2-031 Plasma08-02_14_1_2287 Severity of Disease:Mild RAW_FILE_NAME=Plasma08-02_14_1_2287.d SUBJECT_SAMPLE_FACTORS S2-033 Plasma09-01_15_1_2288 Severity of Disease:Mild RAW_FILE_NAME=Plasma09-01_15_1_2288.d SUBJECT_SAMPLE_FACTORS S2-033 Plasma09-02_15_1_2289 Severity of Disease:Mild RAW_FILE_NAME=Plasma09-02_15_1_2289.d SUBJECT_SAMPLE_FACTORS S2-034 Plasma10-01_16_1_2290 Severity of Disease:Mild RAW_FILE_NAME=Plasma10-01_16_1_2290.d SUBJECT_SAMPLE_FACTORS S2-034 Plasma10-02_16_1_2291 Severity of Disease:Mild RAW_FILE_NAME=Plasma10-02_16_1_2291.d SUBJECT_SAMPLE_FACTORS S2-037 Plasma11-01_17_1_2292 Severity of Disease:Mild RAW_FILE_NAME=Plasma11-01_17_1_2292.d SUBJECT_SAMPLE_FACTORS S2-037 Plasma11-02_17_1_2293 Severity of Disease:Mild RAW_FILE_NAME=Plasma11-02_17_1_2293.d SUBJECT_SAMPLE_FACTORS S2-038 Plasma12-01_18_1_2294 Severity of Disease:Mild RAW_FILE_NAME=Plasma12-01_18_1_2294.d SUBJECT_SAMPLE_FACTORS S2-038 Plasma12-02_18_1_2295 Severity of Disease:Mild RAW_FILE_NAME=Plasma12-02_18_1_2295.d SUBJECT_SAMPLE_FACTORS S2-039 Plasma13-01_19_1_2296 Severity of Disease:Mild RAW_FILE_NAME=Plasma13-01_19_1_2296.d SUBJECT_SAMPLE_FACTORS S2-039 Plasma13-02_19_1_2297 Severity of Disease:Mild RAW_FILE_NAME=Plasma13-02_19_1_2297.d SUBJECT_SAMPLE_FACTORS S2-040 Plasma14-01_20_1_2298 Severity of Disease:Mild RAW_FILE_NAME=Plasma14-01_20_1_2298.d SUBJECT_SAMPLE_FACTORS S2-040 Plasma14-02_20_1_2299 Severity of Disease:Mild RAW_FILE_NAME=Plasma14-02_20_1_2299.d SUBJECT_SAMPLE_FACTORS S2-041 Plasma15-01_21_1_2300 Severity of Disease:Mild RAW_FILE_NAME=Plasma15-01_21_1_2300.d SUBJECT_SAMPLE_FACTORS S2-041 Plasma15-02_21_1_2301 Severity of Disease:Mild RAW_FILE_NAME=Plasma15-02_21_1_2301.d SUBJECT_SAMPLE_FACTORS S1-042 Plasma16-01_22_1_2302 Severity of Disease:Mild RAW_FILE_NAME=Plasma16-01_22_1_2302.d SUBJECT_SAMPLE_FACTORS S1-042 Plasma16-02_22_1_2303 Severity of Disease:Mild RAW_FILE_NAME=Plasma16-02_22_1_2303.d SUBJECT_SAMPLE_FACTORS SH-116-818 Plasma17-01_23_1_2304 Severity of Disease:Severe RAW_FILE_NAME=Plasma17-01_23_1_2304.d SUBJECT_SAMPLE_FACTORS SH-116-818 Plasma17-02_23_1_2305 Severity of Disease:Severe RAW_FILE_NAME=Plasma17-02_23_1_2305.d SUBJECT_SAMPLE_FACTORS SH-1363-935 Plasma18-01_24_1_2306 Severity of Disease:Severe RAW_FILE_NAME=Plasma18-01_24_1_2306.d SUBJECT_SAMPLE_FACTORS SH-1363-935 Plasma18-02_24_1_2307 Severity of Disease:Severe RAW_FILE_NAME=Plasma18-02_24_1_2307.d SUBJECT_SAMPLE_FACTORS SH-1363-338 Plasma19-01_25_1_2308 Severity of Disease:Severe RAW_FILE_NAME=Plasma19-01_25_1_2308.d SUBJECT_SAMPLE_FACTORS SH-1363-338 Plasma19-02_25_1_2309 Severity of Disease:Severe RAW_FILE_NAME=Plasma19-02_25_1_2309.d SUBJECT_SAMPLE_FACTORS SH-1365-210 Plasma20-01_26_1_2310 Severity of Disease:Severe RAW_FILE_NAME=Plasma20-01_26_1_2310.d SUBJECT_SAMPLE_FACTORS SH-1365-210 Plasma20-02_26_1_2311 Severity of Disease:Severe RAW_FILE_NAME=Plasma20-02_26_1_2311.d SUBJECT_SAMPLE_FACTORS SH-523-280 Plasma21-01_27_1_2312 Severity of Disease:Severe RAW_FILE_NAME=Plasma21-01_27_1_2312.d SUBJECT_SAMPLE_FACTORS SH-523-280 Plasma21-02_27_1_2313 Severity of Disease:Severe RAW_FILE_NAME=Plasma21-02_27_1_2313.d SUBJECT_SAMPLE_FACTORS SH-1365-277 Plasma22-01_28_1_2314 Severity of Disease:Severe RAW_FILE_NAME=Plasma22-01_28_1_2314.d SUBJECT_SAMPLE_FACTORS SH-1365-277 Plasma22-02_28_1_2315 Severity of Disease:Severe RAW_FILE_NAME=Plasma22-02_28_1_2315.d SUBJECT_SAMPLE_FACTORS SH-1365-342 Plasma23-01_29_1_2316 Severity of Disease:Severe RAW_FILE_NAME=Plasma23-01_29_1_2316.d SUBJECT_SAMPLE_FACTORS SH-1365-342 Plasma23-02_29_1_2317 Severity of Disease:Severe RAW_FILE_NAME=Plasma23-02_29_1_2317.d SUBJECT_SAMPLE_FACTORS SH-750-519 Plasma24-01_30_1_2318 Severity of Disease:Severe RAW_FILE_NAME=Plasma24-01_30_1_2318.d SUBJECT_SAMPLE_FACTORS SH-750-519 Plasma24-02_30_1_2319 Severity of Disease:Severe RAW_FILE_NAME=Plasma24-02_30_1_2319.d SUBJECT_SAMPLE_FACTORS SH-01-362-304 Plasma25-01_31_1_2320 Severity of Disease:Severe RAW_FILE_NAME=Plasma25-01_31_1_2320.d SUBJECT_SAMPLE_FACTORS SH-01-362-304 Plasma25-02_31_1_2321 Severity of Disease:Severe RAW_FILE_NAME=Plasma25-02_31_1_2321.d SUBJECT_SAMPLE_FACTORS SH01-362-231 Plasma26-01_32_1_2322 Severity of Disease:Severe RAW_FILE_NAME=Plasma26-01_32_1_2322.d SUBJECT_SAMPLE_FACTORS SH01-362-231 Plasma26-02_32_1_2323 Severity of Disease:Severe RAW_FILE_NAME=Plasma26-02_32_1_2323.d SUBJECT_SAMPLE_FACTORS SH01-362-532 Plasma27-01_33_1_2324 Severity of Disease:Severe RAW_FILE_NAME=Plasma27-01_33_1_2324.d SUBJECT_SAMPLE_FACTORS SH01-362-532 Plasma27-02_33_1_2325 Severity of Disease:Severe RAW_FILE_NAME=Plasma27-02_33_1_2325.d SUBJECT_SAMPLE_FACTORS SH01-130-048 Plasma28-01_34_1_2326 Severity of Disease:Severe RAW_FILE_NAME=Plasma28-01_34_1_2326.d SUBJECT_SAMPLE_FACTORS SH01-130-048 Plasma28-02_34_1_2327 Severity of Disease:Severe RAW_FILE_NAME=Plasma28-02_34_1_2327.d SUBJECT_SAMPLE_FACTORS SH-163-911 Plasma29-01_35_1_2328 Severity of Disease:Severe RAW_FILE_NAME=Plasma29-01_35_1_2328.d SUBJECT_SAMPLE_FACTORS SH-163-911 Plasma29-02_35_1_2329 Severity of Disease:Severe RAW_FILE_NAME=Plasma29-02_35_1_2329.d SUBJECT_SAMPLE_FACTORS SH-158-745 Plasma30-01_36_1_2330 Severity of Disease:Severe RAW_FILE_NAME=Plasma30-01_36_1_2330.d SUBJECT_SAMPLE_FACTORS SH-158-745 Plasma30-02_36_1_2331 Severity of Disease:Severe RAW_FILE_NAME=Plasma30-02_36_1_2331.d SUBJECT_SAMPLE_FACTORS SH01-361-917 Plasma31-01_37_1_2332 Severity of Disease:Severe RAW_FILE_NAME=Plasma31-01_37_1_2332.d SUBJECT_SAMPLE_FACTORS SH01-361-917 Plasma31-02_37_1_2333 Severity of Disease:Severe RAW_FILE_NAME=Plasma31-02_37_1_2333.d SUBJECT_SAMPLE_FACTORS SH-312-448 Plasma32-01_38_1_2338 Severity of Disease:Severe RAW_FILE_NAME=Plasma32-01_38_1_2338.d SUBJECT_SAMPLE_FACTORS SH-312-448 Plasma32-02_38_1_2339 Severity of Disease:Severe RAW_FILE_NAME=Plasma32-02_38_1_2339.d SUBJECT_SAMPLE_FACTORS SH01-361-976 Plasma33-01_39_1_2340 Severity of Disease:Severe RAW_FILE_NAME=Plasma33-01_39_1_2340.d SUBJECT_SAMPLE_FACTORS SH01-361-976 Plasma33-02_39_1_2341 Severity of Disease:Severe RAW_FILE_NAME=Plasma33-02_39_1_2341.d SUBJECT_SAMPLE_FACTORS SH-411-963 Plasma34-01_40_1_2342 Severity of Disease:Severe RAW_FILE_NAME=Plasma34-01_40_1_2342.d SUBJECT_SAMPLE_FACTORS SH-411-963 Plasma34-02_40_1_2343 Severity of Disease:Severe RAW_FILE_NAME=Plasma34-02_40_1_2343.d SUBJECT_SAMPLE_FACTORS 020-111 Plasma35-01_41_1_2344 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma35-01_41_1_2344.d SUBJECT_SAMPLE_FACTORS 020-111 Plasma35-02_41_1_2345 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma35-02_41_1_2345.d SUBJECT_SAMPLE_FACTORS 020-112 Plasma36-01_42_1_2346 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma36-01_42_1_2346.d SUBJECT_SAMPLE_FACTORS 020-112 Plasma36-02_42_1_2347 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma36-02_42_1_2347.d SUBJECT_SAMPLE_FACTORS 020-113 Plasma37-01_43_1_2348 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma37-01_43_1_2348.d SUBJECT_SAMPLE_FACTORS 020-113 Plasma37-02_43_1_2349 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma37-02_43_1_2349.d SUBJECT_SAMPLE_FACTORS 020-114 Plasma38-01_44_1_2350 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma38-01_44_1_2350.d SUBJECT_SAMPLE_FACTORS 020-114 Plasma38-02_44_1_2351 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma38-02_44_1_2351.d SUBJECT_SAMPLE_FACTORS 020-115 Plasma39-01_45_1_2352 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma39-01_45_1_2352.d SUBJECT_SAMPLE_FACTORS 020-115 Plasma39-02_45_1_2353 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma39-02_45_1_2353.d SUBJECT_SAMPLE_FACTORS 020-116 Plasma40-01_46_1_2354 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma40-01_46_1_2354.d SUBJECT_SAMPLE_FACTORS 020-116 Plasma40-02_46_1_2355 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma40-02_46_1_2355.d SUBJECT_SAMPLE_FACTORS 020-117 Plasma41-01_47_1_2356 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma41-01_47_1_2356.d SUBJECT_SAMPLE_FACTORS 020-117 Plasma41-02_47_1_2357 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma41-02_47_1_2357.d SUBJECT_SAMPLE_FACTORS 020-118 Plasma42-01_48_1_2368 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma42-01_48_1_2368.d SUBJECT_SAMPLE_FACTORS 020-118 Plasma42-02_48_1_2369 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma42-02_48_1_2369.d SUBJECT_SAMPLE_FACTORS 020-119 Plasma43-01_49_1_2370 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma43-01_49_1_2370.d SUBJECT_SAMPLE_FACTORS 020-119 Plasma43-02_49_1_2371 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma43-02_49_1_2371.d SUBJECT_SAMPLE_FACTORS 020-210 Plasma44-01_50_1_2372 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma44-01_50_1_2372.d SUBJECT_SAMPLE_FACTORS 020-210 Plasma44-02_50_1_2373 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma44-02_50_1_2373.d SUBJECT_SAMPLE_FACTORS 020-211 Plasma45-01_51_1_2374 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma45-01_51_1_2374.d SUBJECT_SAMPLE_FACTORS 020-211 Plasma45-02_51_1_2375 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma45-02_51_1_2375.d SUBJECT_SAMPLE_FACTORS 020-212 Plasma46-01_52_1_2376 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma46-01_52_1_2376.d SUBJECT_SAMPLE_FACTORS 020-212 Plasma46-02_52_1_2377 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma46-02_52_1_2377.d SUBJECT_SAMPLE_FACTORS 020-213 Plasma47-01_53_1_2378 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma47-01_53_1_2378.d SUBJECT_SAMPLE_FACTORS 020-213 Plasma47-02_53_1_2379 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma47-02_53_1_2379.d SUBJECT_SAMPLE_FACTORS 020-214 Plasma48-01_54_1_2380 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma48-01_54_1_2380.d SUBJECT_SAMPLE_FACTORS 020-214 Plasma48-02_54_1_2381 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma48-02_54_1_2381.d SUBJECT_SAMPLE_FACTORS 020-215 Plasma49-01_55_1_2382 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma49-01_55_1_2382.d SUBJECT_SAMPLE_FACTORS 020-215 Plasma49-02_55_1_2383 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma49-02_55_1_2383.d SUBJECT_SAMPLE_FACTORS 020-216 Plasma50-01_56_1_2384 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma50-01_56_1_2384.d SUBJECT_SAMPLE_FACTORS 020-216 Plasma50-02_56_1_2385 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma50-02_56_1_2385.d SUBJECT_SAMPLE_FACTORS 020-217 Plasma51-01_57_1_2386 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma51-01_57_1_2386.d SUBJECT_SAMPLE_FACTORS 020-217 Plasma51-02_57_1_2387 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma51-02_57_1_2387.d SUBJECT_SAMPLE_FACTORS 020-218 Plasma52-01_58_1_2388 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma52-01_58_1_2388.d SUBJECT_SAMPLE_FACTORS 020-218 Plasma52-02_58_1_2389 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma52-02_58_1_2389.d SUBJECT_SAMPLE_FACTORS 020-219 Plasma53-01_59_1_2390 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma53-01_59_1_2390.d SUBJECT_SAMPLE_FACTORS 020-219 Plasma53-02_59_1_2391 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma53-02_59_1_2391.d SUBJECT_SAMPLE_FACTORS 020-220 Plasma54-01_60_1_2392 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma54-01_60_1_2392.d SUBJECT_SAMPLE_FACTORS 020-220 Plasma54-02_60_1_2393 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma54-02_60_1_2393.d SUBJECT_SAMPLE_FACTORS 020-231 Plasma55-01_61_1_2394 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma55-01_61_1_2394.d SUBJECT_SAMPLE_FACTORS 020-231 Plasma55-02_61_1_2395 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma55-02_61_1_2395.d SUBJECT_SAMPLE_FACTORS 020-232 Plasma56-01_62_1_2400 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma56-01_62_1_2400.d SUBJECT_SAMPLE_FACTORS 020-232 Plasma56-02_62_1_2401 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma56-02_62_1_2401.d SUBJECT_SAMPLE_FACTORS 020-233 Plasma57-01_63_1_2402 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma57-01_63_1_2402.d SUBJECT_SAMPLE_FACTORS 020-233 Plasma57-02_63_1_2403 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma57-02_63_1_2403.d SUBJECT_SAMPLE_FACTORS 020-234 Plasma58-01_64_1_2404 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma58-01_64_1_2404.d SUBJECT_SAMPLE_FACTORS 020-234 Plasma58-02_64_1_2405 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma58-02_64_1_2405.d SUBJECT_SAMPLE_FACTORS 020-235 Plasma59-01_65_1_2406 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma59-01_65_1_2406.d SUBJECT_SAMPLE_FACTORS 020-235 Plasma59-02_65_1_2407 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma59-02_65_1_2407.d SUBJECT_SAMPLE_FACTORS 020-236 Plasma60-01_66_1_2408 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma60-01_66_1_2408.d SUBJECT_SAMPLE_FACTORS 020-236 Plasma60-02_66_1_2409 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma60-02_66_1_2409.d SUBJECT_SAMPLE_FACTORS 020-237 Plasma61-01_67_1_2410 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma61-01_67_1_2410.d SUBJECT_SAMPLE_FACTORS 020-237 Plasma61-02_67_1_2411 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma61-02_67_1_2411.d SUBJECT_SAMPLE_FACTORS 020-238 Plasma62-01_68_1_2412 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma62-01_68_1_2412.d SUBJECT_SAMPLE_FACTORS 020-238 Plasma62-02_68_1_2413 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma62-02_68_1_2413.d SUBJECT_SAMPLE_FACTORS 020-239 Plasma63-01_69_1_2414 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma63-01_69_1_2414.d SUBJECT_SAMPLE_FACTORS 020-239 Plasma63-02_69_1_2415 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma63-02_69_1_2415.d SUBJECT_SAMPLE_FACTORS 020-240 Plasma64-01_70_1_2416 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma64-01_70_1_2416.d SUBJECT_SAMPLE_FACTORS 020-240 Plasma64-02_70_1_2417 Severity of Disease:Asymptomatic RAW_FILE_NAME=Plasma64-02_70_1_2417.d SUBJECT_SAMPLE_FACTORS SK00-465-405 Plasma65-01_71_1_2418 Severity of Disease:Severe RAW_FILE_NAME=Plasma65-01_71_1_2418.d SUBJECT_SAMPLE_FACTORS SK00-465-405 Plasma65-02_71_1_2419 Severity of Disease:Severe RAW_FILE_NAME=Plasma65-02_71_1_2419.d SUBJECT_SAMPLE_FACTORS SK01-362-924 Plasma66-01_72_1_2420 Severity of Disease:Severe RAW_FILE_NAME=Plasma66-01_72_1_2420.d SUBJECT_SAMPLE_FACTORS SK01-362-924 Plasma66-02_72_1_2421 Severity of Disease:Severe RAW_FILE_NAME=Plasma66-02_72_1_2421.d SUBJECT_SAMPLE_FACTORS SK00-846-681 Plasma67-01_73_1_2422 Severity of Disease:Severe RAW_FILE_NAME=Plasma67-01_73_1_2422.d SUBJECT_SAMPLE_FACTORS SK00-846-681 Plasma67-02_73_1_2423 Severity of Disease:Severe RAW_FILE_NAME=Plasma67-02_73_1_2423.d SUBJECT_SAMPLE_FACTORS SK00-549-991 Plasma68-01_74_1_2424 Severity of Disease:Severe RAW_FILE_NAME=Plasma68-01_74_1_2424.d SUBJECT_SAMPLE_FACTORS SK00-549-991 Plasma68-02_74_1_2425 Severity of Disease:Severe RAW_FILE_NAME=Plasma68-02_74_1_2425.d SUBJECT_SAMPLE_FACTORS SK01-362-197 Plasma69-01_75_1_2426 Severity of Disease:Severe RAW_FILE_NAME=Plasma69-01_75_1_2426.d SUBJECT_SAMPLE_FACTORS SK01-362-197 Plasma69-02_75_1_2427 Severity of Disease:Severe RAW_FILE_NAME=Plasma69-02_75_1_2427.d SUBJECT_SAMPLE_FACTORS SH-613-827 Plasma70-01_76_1_2428 Severity of Disease:Severe RAW_FILE_NAME=Plasma70-01_76_1_2428.d SUBJECT_SAMPLE_FACTORS SH-613-827 Plasma70-02_76_1_2429 Severity of Disease:Severe RAW_FILE_NAME=Plasma70-02_76_1_2429.d SUBJECT_SAMPLE_FACTORS RH00-360-640 Plasma71-01_77_1_2430 Severity of Disease:Severe RAW_FILE_NAME=Plasma71-01_77_1_2430.d SUBJECT_SAMPLE_FACTORS RH00-360-640 Plasma71-02_77_1_2431 Severity of Disease:Severe RAW_FILE_NAME=Plasma71-02_77_1_2431.d SUBJECT_SAMPLE_FACTORS RH00-360-618 Plasma72-01_78_1_2432 Severity of Disease:Severe RAW_FILE_NAME=Plasma72-01_78_1_2432.d SUBJECT_SAMPLE_FACTORS RH00-360-618 Plasma72-02_78_1_2433 Severity of Disease:Severe RAW_FILE_NAME=Plasma72-02_78_1_2433.d SUBJECT_SAMPLE_FACTORS RH00-360-624 Plasma73-01_79_1_2434 Severity of Disease:Severe RAW_FILE_NAME=Plasma73-01_79_1_2434.d SUBJECT_SAMPLE_FACTORS RH00-360-624 Plasma73-02_79_1_2435 Severity of Disease:Severe RAW_FILE_NAME=Plasma73-02_79_1_2435.d SUBJECT_SAMPLE_FACTORS RH00-360-606 Plasma74-01_80_1_2436 Severity of Disease:Severe RAW_FILE_NAME=Plasma74-01_80_1_2436.d SUBJECT_SAMPLE_FACTORS RH00-360-606 Plasma74-02_80_1_2437 Severity of Disease:Severe RAW_FILE_NAME=Plasma74-02_80_1_2437.d SUBJECT_SAMPLE_FACTORS RH00-360-633 Plasma75-01_81_1_2438 Severity of Disease:Severe RAW_FILE_NAME=Plasma75-01_81_1_2438.d SUBJECT_SAMPLE_FACTORS RH00-360-633 Plasma75-02_81_1_2439 Severity of Disease:Severe RAW_FILE_NAME=Plasma75-02_81_1_2439.d SUBJECT_SAMPLE_FACTORS RH00-360-309 Plasma76-01_82_1_2440 Severity of Disease:Severe RAW_FILE_NAME=Plasma76-01_82_1_2440.d SUBJECT_SAMPLE_FACTORS RH00-360-309 Plasma76-02_82_1_2441 Severity of Disease:Severe RAW_FILE_NAME=Plasma76-02_82_1_2441.d SUBJECT_SAMPLE_FACTORS RH00-360-617 Plasma77-01_83_1_2442 Severity of Disease:Severe RAW_FILE_NAME=Plasma77-01_83_1_2442.d SUBJECT_SAMPLE_FACTORS RH00-360-617 Plasma77-02_83_1_2443 Severity of Disease:Severe RAW_FILE_NAME=Plasma77-02_83_1_2443.d SUBJECT_SAMPLE_FACTORS RH00-360-631 Plasma78-01_84_1_2444 Severity of Disease:Severe RAW_FILE_NAME=Plasma78-01_84_1_2444.d SUBJECT_SAMPLE_FACTORS RH00-360-631 Plasma78-02_84_1_2445 Severity of Disease:Severe RAW_FILE_NAME=Plasma78-02_84_1_2445.d SUBJECT_SAMPLE_FACTORS RH00-366-607 Plasma79-01_85_1_2446 Severity of Disease:Severe RAW_FILE_NAME=Plasma79-01_85_1_2446.d SUBJECT_SAMPLE_FACTORS RH00-366-607 Plasma79-02_85_1_2447 Severity of Disease:Severe RAW_FILE_NAME=Plasma79-02_85_1_2447.d SUBJECT_SAMPLE_FACTORS RH00-347-168 Plasma80-01_86_1_2448 Severity of Disease:Severe RAW_FILE_NAME=Plasma80-01_86_1_2448.d SUBJECT_SAMPLE_FACTORS RH00-347-168 Plasma80-02_86_1_2449 Severity of Disease:Severe RAW_FILE_NAME=Plasma80-02_86_1_2449.d SUBJECT_SAMPLE_FACTORS RH00-360-621 Plasma81-01_87_1_2450 Severity of Disease:Severe RAW_FILE_NAME=Plasma81-01_87_1_2450.d SUBJECT_SAMPLE_FACTORS RH00-360-621 Plasma81-02_87_1_2451 Severity of Disease:Severe RAW_FILE_NAME=Plasma81-02_87_1_2451.d SUBJECT_SAMPLE_FACTORS RH00-360-629 Plasma82-01_88_1_2452 Severity of Disease:Severe RAW_FILE_NAME=Plasma82-01_88_1_2452.d SUBJECT_SAMPLE_FACTORS RH00-360-629 Plasma82-02_88_1_2453 Severity of Disease:Severe RAW_FILE_NAME=Plasma82-02_88_1_2453.d SUBJECT_SAMPLE_FACTORS RH00-360-638 Plasma83-01_89_1_2454 Severity of Disease:Severe RAW_FILE_NAME=Plasma83-01_89_1_2454.d SUBJECT_SAMPLE_FACTORS RH00-360-638 Plasma83-02_89_1_2455 Severity of Disease:Severe RAW_FILE_NAME=Plasma83-02_89_1_2455.d SUBJECT_SAMPLE_FACTORS RH00-360-635 Plasma84-01_90_1_2456 Severity of Disease:Severe RAW_FILE_NAME=Plasma84-01_90_1_2456.d SUBJECT_SAMPLE_FACTORS RH00-360-635 Plasma84-02_90_1_2457 Severity of Disease:Severe RAW_FILE_NAME=Plasma84-02_90_1_2457.d SUBJECT_SAMPLE_FACTORS RH00-346-277 Plasma85-01_91_1_2458 Severity of Disease:Severe RAW_FILE_NAME=Plasma85-01_91_1_2458.d SUBJECT_SAMPLE_FACTORS RH00-346-277 Plasma85-02_91_1_2459 Severity of Disease:Severe RAW_FILE_NAME=Plasma85-02_91_1_2459.d #COLLECTION CO:COLLECTION_SUMMARY In this retrospective cohort study, blood samples were collected from donors who CO:COLLECTION_SUMMARY tested positive for COVID-19 and presented with no, mild or severe symptoms CO:COLLECTION_SUMMARY between March 20 until July 17, 2020. Patients were diagnosed with COVID-19 CO:COLLECTION_SUMMARY using a nasal swab PCR test and later divided into three groups (asymptomatic, CO:COLLECTION_SUMMARY mild, and severe) based on their clinical presentation. Each donor gave a 10 ml CO:COLLECTION_SUMMARY blood sample, one half of which was collected in a plain tube and the other half CO:COLLECTION_SUMMARY in an EDTA vacutainer. A total of 85 samples were collected (30 CO:COLLECTION_SUMMARY COVID-19-positive asymptomatic, 10 COVID-19-positive with mild symptoms, and 45 CO:COLLECTION_SUMMARY COVID-19-positive with severe symptoms) for the purpose of this study. CO:COLLECTION_SUMMARY COVID-19-positive asymptomatic individuals were identified as a result of the CO:COLLECTION_SUMMARY national screening campaigns. Symptomatic COVID-19 patients were classified into CO:COLLECTION_SUMMARY mild or severe based on guidelines published by Abu Dhabi Department of Health CO:COLLECTION_SUMMARY (circular number 33, 19th April 2020). Patients with mild disease presented CO:COLLECTION_SUMMARY with upper respiratory tract infection and symptoms like fever, dry cough, sore CO:COLLECTION_SUMMARY throat, runny nose, muscle and joint pains without shortness of breath. Patients CO:COLLECTION_SUMMARY with severe disease presented with severe pneumonia and symptoms like fever, CO:COLLECTION_SUMMARY cough, dyspnea and fast breathing (>30 per minute), in addition to oxygen CO:COLLECTION_SUMMARY saturation <90%. Immediately upon sample collection, the hospital laboratory CO:COLLECTION_SUMMARY staff separated and tested the serum for CRP, D-dimer, ferritin, IL-6 and LDH; a CO:COLLECTION_SUMMARY complete blood count was also performed on each sample. Whole blood samples were CO:COLLECTION_SUMMARY also aliquoted and frozen at −80 0C for subsequent processing and analysis. CO:COLLECTION_SUMMARY The study was jointly approved by the Ministry of Health, Abu Dhabi and Dubai CO:COLLECTION_SUMMARY Health Authority (DOH/CVDC/2020/1949) on the understanding that samples will be CO:COLLECTION_SUMMARY number-coded to hide patient identity, that no personal information will be CO:COLLECTION_SUMMARY shared with a third party and that no sample analysis can be performed by CO:COLLECTION_SUMMARY entities other than the Research Institute of Medical and Health Sciences CO:COLLECTION_SUMMARY (RIMHS), the University of Sharjah (UOS) without prior written approval. CO:SAMPLE_TYPE Blood (plasma) #TREATMENT TR:TREATMENT_SUMMARY No treatment, study examines the predictive ability of metabolomic profiling TR:TREATMENT_SUMMARY models to predict covid disease severity #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Plasma was obtained after the collection of samples into heparinized tubes SP:SAMPLEPREP_SUMMARY followed by centrifugation for 5 minutes (3000g). The samples were stored at SP:SAMPLEPREP_SUMMARY –80 ºC for long-term storage until further metabolomics analysis. An aliquot SP:SAMPLEPREP_SUMMARY of plasma sample into a microcentrifuge tube and add cold methanol into the SP:SAMPLEPREP_SUMMARY sample at 3:1 v/v (i.e., 30 μL sample, add 90 μL cold methanol) vortex and SP:SAMPLEPREP_SUMMARY allow to sit in –20ºC for two hrs. Next, centrifuge the samples at 20,817 x g SP:SAMPLEPREP_SUMMARY for 15 min at 4ºC. Then, transfer the supernatant to a new microcentrifuge SP:SAMPLEPREP_SUMMARY tube. Usually, transfer three times the original sample volume (i.e., for 30 μL SP:SAMPLEPREP_SUMMARY sample, add 90 μL cold methanol, then transfer 90 μL supernatant). Dry down SP:SAMPLEPREP_SUMMARY the sample using Speed vac at 30 – 40°C. Store the dried sample in a –80ºC SP:SAMPLEPREP_SUMMARY freezer for further use or dissolve it in solvent for LC-MS/MS analysis #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Bruker Elute CH:COLUMN_NAME Hamilton Intensity Solo 2 C18 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Bruker timsTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS The ESI source with dry nitrogen gas was 10 L/min, and the drying temperature MS:MS_COMMENTS was equal to 220℃ with nebulizer gas pressure set to 2.2 bar. The capillary MS:MS_COMMENTS voltage of the ESI was 4500 V and the Plate Offset 500 V. MS acquisition scan MS:MS_COMMENTS was set at 20-1300 m/z and the collision energy at 7 eV. Sodium formate was MS:MS_COMMENTS injected as an external calibrant between 0.1 and 0.3 minutes. A total volume of MS:MS_COMMENTS 10 µL sample was injected into the TIMS-TOF MS. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS AU MS_METABOLITE_DATA_START Samples Plasma01-01_7_1_2272 Plasma01-02_7_1_2273 Plasma02-01_8_1_2274 Plasma02-02_8_1_2275 Plasma03-01_9_1_2276 Plasma03-02_9_1_2277 Plasma04-01_10_1_2278 Plasma04-02_10_1_2279 Plasma05-01_11_1_2280 Plasma05-02_11_1_2281 Plasma06-01_12_1_2282 Plasma06-02_12_1_2283 Plasma07-01_13_1_2284 Plasma07-02_13_1_2285 Plasma08-01_14_1_2286 Plasma08-02_14_1_2287 Plasma09-01_15_1_2288 Plasma09-02_15_1_2289 Plasma10-01_16_1_2290 Plasma10-02_16_1_2291 Plasma11-01_17_1_2292 Plasma11-02_17_1_2293 Plasma12-01_18_1_2294 Plasma12-02_18_1_2295 Plasma13-01_19_1_2296 Plasma13-02_19_1_2297 Plasma14-01_20_1_2298 Plasma14-02_20_1_2299 Plasma15-01_21_1_2300 Plasma15-02_21_1_2301 Plasma16-01_22_1_2302 Plasma16-02_22_1_2303 Plasma17-01_23_1_2304 Plasma17-02_23_1_2305 Plasma18-01_24_1_2306 Plasma18-02_24_1_2307 Plasma19-01_25_1_2308 Plasma19-02_25_1_2309 Plasma20-01_26_1_2310 Plasma20-02_26_1_2311 Plasma21-01_27_1_2312 Plasma21-02_27_1_2313 Plasma22-01_28_1_2314 Plasma22-02_28_1_2315 Plasma23-01_29_1_2316 Plasma23-02_29_1_2317 Plasma24-01_30_1_2318 Plasma24-02_30_1_2319 Plasma25-01_31_1_2320 Plasma25-02_31_1_2321 Plasma26-01_32_1_2322 Plasma26-02_32_1_2323 Plasma27-01_33_1_2324 Plasma27-02_33_1_2325 Plasma28-01_34_1_2326 Plasma28-02_34_1_2327 Plasma29-01_35_1_2328 Plasma29-02_35_1_2329 Plasma30-01_36_1_2330 Plasma30-02_36_1_2331 Plasma31-01_37_1_2332 Plasma31-02_37_1_2333 Plasma32-01_38_1_2338 Plasma32-02_38_1_2339 Plasma33-01_39_1_2340 Plasma33-02_39_1_2341 Plasma34-01_40_1_2342 Plasma34-02_40_1_2343 Plasma35-01_41_1_2344 Plasma35-02_41_1_2345 Plasma36-01_42_1_2346 Plasma36-02_42_1_2347 Plasma37-01_43_1_2348 Plasma37-02_43_1_2349 Plasma38-01_44_1_2350 Plasma38-02_44_1_2351 Plasma39-01_45_1_2352 Plasma39-02_45_1_2353 Plasma40-01_46_1_2354 Plasma40-02_46_1_2355 Plasma41-01_47_1_2356 Plasma41-02_47_1_2357 Plasma42-01_48_1_2368 Plasma42-02_48_1_2369 Plasma43-01_49_1_2370 Plasma43-02_49_1_2371 Plasma44-01_50_1_2372 Plasma44-02_50_1_2373 Plasma45-01_51_1_2374 Plasma45-02_51_1_2375 Plasma46-01_52_1_2376 Plasma46-02_52_1_2377 Plasma47-01_53_1_2378 Plasma47-02_53_1_2379 Plasma48-01_54_1_2380 Plasma48-02_54_1_2381 Plasma49-01_55_1_2382 Plasma49-02_55_1_2383 Plasma50-01_56_1_2384 Plasma50-02_56_1_2385 Plasma51-01_57_1_2386 Plasma51-02_57_1_2387 Plasma52-01_58_1_2388 Plasma52-02_58_1_2389 Plasma53-01_59_1_2390 Plasma53-02_59_1_2391 Plasma54-01_60_1_2392 Plasma54-02_60_1_2393 Plasma55-01_61_1_2394 Plasma55-02_61_1_2395 Plasma56-01_62_1_2400 Plasma56-02_62_1_2401 Plasma57-01_63_1_2402 Plasma57-02_63_1_2403 Plasma58-01_64_1_2404 Plasma58-02_64_1_2405 Plasma59-01_65_1_2406 Plasma59-02_65_1_2407 Plasma60-01_66_1_2408 Plasma60-02_66_1_2409 Plasma61-01_67_1_2410 Plasma61-02_67_1_2411 Plasma62-01_68_1_2412 Plasma62-02_68_1_2413 Plasma63-01_69_1_2414 Plasma63-02_69_1_2415 Plasma64-01_70_1_2416 Plasma64-02_70_1_2417 Plasma65-01_71_1_2418 Plasma65-02_71_1_2419 Plasma66-01_72_1_2420 Plasma66-02_72_1_2421 Plasma67-01_73_1_2422 Plasma67-02_73_1_2423 Plasma68-01_74_1_2424 Plasma68-02_74_1_2425 Plasma69-01_75_1_2426 Plasma69-02_75_1_2427 Plasma70-01_76_1_2428 Plasma70-02_76_1_2429 Plasma71-01_77_1_2430 Plasma71-02_77_1_2431 Plasma72-01_78_1_2432 Plasma72-02_78_1_2433 Plasma73-01_79_1_2434 Plasma73-02_79_1_2435 Plasma74-01_80_1_2436 Plasma74-02_80_1_2437 Plasma75-01_81_1_2438 Plasma75-02_81_1_2439 Plasma76-01_82_1_2440 Plasma76-02_82_1_2441 Plasma77-01_83_1_2442 Plasma77-02_83_1_2443 Plasma78-01_84_1_2444 Plasma78-02_84_1_2445 Plasma79-01_85_1_2446 Plasma79-02_85_1_2447 Plasma80-01_86_1_2448 Plasma80-02_86_1_2449 Plasma81-01_87_1_2450 Plasma81-02_87_1_2451 Plasma82-01_88_1_2452 Plasma82-02_88_1_2453 Plasma83-01_89_1_2454 Plasma83-02_89_1_2455 Plasma84-01_90_1_2456 Plasma84-02_90_1_2457 Plasma85-01_91_1_2458 Plasma85-02_91_1_2459 Factors Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Mild Severity of Disease:Mild Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Mild Severity of Disease:Mild Severity of Disease:Mild Severity of Disease:Mild Severity of Disease:Mild Severity of Disease:Mild Severity of Disease:Mild Severity of Disease:Mild Severity of Disease:Mild Severity of Disease:Mild Severity of Disease:Mild Severity of Disease:Mild Severity of Disease:Mild Severity of Disease:Mild Severity of Disease:Mild Severity of Disease:Mild Severity of Disease:Mild Severity of Disease:Mild Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Asymptomatic Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe Severity of Disease:Severe 1,3-Dimethyluric acid 1536 1648 3782 2414 130 0 0 0 0 184 0 0 642 378 9472 6798 3868 4200 474 370 10060 8104 1378 1128 5446 6742 3394 3254 5236 5146 7190 8254 1994 2170 0 316 926 708 624 298 3494 4978 1394 1660 810 758 4222 4652 9036 7504 2334 2538 432 0 1644 1024 8576 8182 1970 2468 330 0 1940 2182 0 0 3002 2422 2962 4322 2498 1762 6914 5792 3410 3610 1418 1410 1870 1692 5330 5002 0 0 5796 6532 6130 7454 5232 7710 5430 4126 4282 4696 5486 4530 2562 2694 7462 7112 11474 12160 1498 1358 2060 1932 4588 4908 3578 4310 2630 4106 14898 12686 6634 6108 23358 20006 3216 3214 2544 2624 0 0 14184 15728 1182 1192 0 0 0 0 0 0 0 0 0 0 3632 3756 848 1106 0 0 332 0 1954 2578 0 0 302 320 242 950 708 1018 0 0 3326 3542 0 1126 270 150 0 0 640 238 1948 1616 1-Methyladenosine 856 730 314 1508 596 1934 160 1410 2060 2610 2376 3150 3402 3212 592 1894 146 2102 314 1886 1684 1508 1916 1928 2180 2398 350 1686 1994 1908 1494 1512 0 164 464 162 1360 1126 1702 1206 1776 2318 2044 1862 1102 1074 2602 3218 1630 136 2174 74 1680 1382 2126 120 5040 4516 2428 1696 1430 1450 496 262 1168 1078 1678 1968 1424 1970 1946 2540 2080 2490 2558 100 1906 1990 372 336 2020 2384 1298 1664 1904 280 1656 454 2362 2298 2082 0 0 1554 0 2080 0 0 1784 1832 2520 2142 1742 160 0 1902 1806 1978 1728 1732 1758 2394 1642 2116 2000 2030 2410 2182 1758 1922 2050 1770 2218 1746 452 1276 1562 484 524 360 406 270 400 1034 2034 1140 190 100 1570 0 1186 1062 1244 1546 1690 2410 450 1290 132 926 848 0 1712 1422 1734 2138 1402 1114 1900 0 0 284 0 1190 0 0 0 0 0 1310 2,5-Furandicarboxylic acid 8892 10082 10362 11794 11810 11820 9104 8732 11374 10326 11764 12838 12038 13738 12800 15240 14250 14580 14918 14466 17596 15456 16628 15866 16740 16506 14372 14698 14530 13380 14702 12544 12724 11578 6988 7204 12974 13852 11634 13560 14882 14794 13134 10826 9342 9912 14468 14404 10558 13340 14044 13482 10742 11150 11750 11726 11662 11338 10896 11740 13224 13580 11004 11150 8862 10652 12674 12200 14898 14738 13682 13416 12124 12612 14078 12932 13372 13250 13684 11606 12962 13440 13794 13054 13298 12248 12702 11680 13522 11650 12066 15158 11674 11414 13370 13662 13080 13212 12184 12724 13008 14280 11760 13232 14482 13484 12764 14178 8998 12972 14160 12746 13992 12700 12710 13700 12264 14028 13902 14362 12002 11862 13044 13030 12606 11722 11738 11740 2544 3224 2990 2922 5438 5718 4638 5402 2704 3406 11756 11414 6744 6120 10290 9924 8514 10094 7744 7468 7400 7468 6370 6754 10508 10300 12326 11204 5682 6588 10482 11058 10868 9928 6246 7746 5862 5898 13694 12278 7646 7288 2-Pyrrolidinone 18430 14266 19670 21294 18060 17312 12302 10476 7888 5930 3820 5146 6138 6600 7784 6550 5286 6608 4764 5690 4972 6858 7716 7482 6002 8214 5712 5968 4504 5040 6330 5862 5262 5456 4358 4498 6078 4592 4772 4344 5934 4786 3672 3928 4984 6032 5912 5740 4526 6630 5898 7506 4090 4486 4898 5514 5504 6132 5762 4642 6430 0 4702 4476 3868 4104 2690 3630 5108 4928 10730 3470 3062 3534 3054 2886 4470 4050 5894 3754 4916 4280 7236 7074 6124 7142 5574 9334 10456 7012 4344 3416 5246 3594 4772 4184 4574 4410 3468 3612 5084 3592 4098 4004 5668 3200 4296 2968 4644 4052 3214 2618 2170 1878 1652 2076 2406 2942 4098 2708 2598 4956 2334 2846 2856 2870 3244 3188 2746 2960 2304 2996 2600 2424 2994 3252 3668 4216 5144 3706 4484 4172 4316 4758 5156 6498 4296 3446 4014 2784 2790 2860 3604 3730 3608 3980 2126 3784 2286 2730 3706 3470 2672 3112 2340 2216 2544 2100 2142 2798 3,4,5-Trimethoxycinnamic acid 29002 27858 153176 155616 18276 18574 7606 7020 82894 84282 47378 44246 45380 46252 16164 15678 35248 30160 175540 182348 12652 13740 88756 86898 41562 41560 47964 48080 33124 32310 5814 5202 25556 27624 24764 25274 26722 27466 14506 14418 11704 9848 128616 122116 3656 3578 17632 16840 9568 10236 10230 8810 25046 19236 29840 34932 2984 3462 13628 10232 51122 49064 15958 16596 16046 13630 41946 37146 12786 11412 67546 53606 83762 89470 23382 22076 27858 24822 104172 92874 95728 96048 51146 57980 28966 24170 43418 42516 5662 5082 43170 42680 9078 7782 54742 55840 136292 135528 21980 20504 45140 42176 15252 15016 67290 70884 66326 62572 33452 32558 42620 40740 7348 9676 210548 220344 894 530 37930 34058 8212 8702 67236 67938 129190 123706 38472 34454 4032 2424 2016 1942 3222 2882 11232 12212 408 402 15146 16844 12788 14566 21924 18732 7410 6796 4176 5742 5012 4758 5750 6252 1970 2132 9384 10826 10150 10500 37428 36358 3268 3636 8688 9074 10466 9814 2516 3174 7398 6916 3,5-Dimethoxyphenol 5856 4650 6428 4018 5178 2636 4564 3468 2788 1756 4092 1956 3328 3564 5628 4232 5222 4248 2740 2602 6236 3716 2508 2028 4004 2756 3350 3398 3980 3480 2930 2188 2926 2712 3836 2526 3562 2502 3268 3546 3024 2366 2320 2236 1906 2306 2024 1992 2760 1840 2748 2150 3380 2386 3752 2492 1108 1072 2224 2094 2240 2792 2844 3084 2390 3370 2938 2134 2614 2822 3218 2360 2222 2580 2348 2560 3402 3352 3282 3240 2192 2420 3074 2480 2154 1678 3706 2244 2286 2494 2276 2124 3280 3478 1944 2156 2518 1762 1608 1940 2284 1530 2830 2730 1904 1698 2338 2274 2250 2648 2114 2052 2228 2618 1486 1812 2114 2224 2898 2584 1642 1820 2076 2268 2276 2162 1974 1728 2360 2250 1954 1594 2640 2260 1810 1764 2428 2808 1804 2120 2546 2080 3010 2584 1676 1520 1720 2044 2354 1794 1932 1552 2892 3006 2570 2730 2182 2242 1788 1460 2648 3026 2050 2244 2670 2118 2808 2168 3922 3898 3-Indolepropionic acid 4874 4606 6842 5784 6446 5764 688 864 2088 1756 0 0 0 0 3692 3640 1856 1818 5820 6018 2532 2434 844 632 4918 5404 1530 1592 2184 2754 1164 1240 1812 2724 0 0 718 678 590 412 2096 1742 0 0 810 658 2438 1638 1792 1788 976 798 614 602 0 0 866 974 1220 1172 2778 2322 1176 866 356 308 1400 1344 946 840 2942 2618 4580 5038 3864 3090 13912 14822 1388 1014 0 0 12944 14306 1780 1810 1688 1620 1664 1566 1752 2012 2786 2396 6342 6988 8850 8546 2838 3076 3790 3866 78 264 2542 2018 2882 2378 1692 2106 2478 2140 0 128 20746 25374 1844 1322 4156 3488 2882 3322 6746 6674 700 736 2228 2064 0 214 0 0 98 194 468 510 538 400 358 200 1742 1664 2310 1964 0 0 632 844 740 610 1980 1540 0 0 2022 1960 0 0 1772 1596 1386 1452 378 262 366 678 1430 2272 704 1026 3-Methylindole 13018 13298 20156 20958 16950 16614 9212 8916 15900 13994 14954 15380 15130 13758 22086 19692 18730 14452 21550 0 21842 21086 22480 22082 24042 24826 0 23332 18158 18852 17168 18410 10834 12704 7074 8228 8910 8766 12000 13066 9730 8172 18880 15566 8040 7544 19208 19754 10354 10320 17180 17556 9948 10712 14272 11988 0 7846 5846 5652 5376 17564 8296 8418 8250 7442 19880 17162 21898 23688 17370 15866 23382 22874 23284 21640 29860 29018 24442 23606 24018 23228 19120 21788 26638 26646 24652 27940 22456 18088 21552 23748 19110 19462 24882 22110 20736 24458 23684 20860 24540 25964 24516 22592 21984 24556 23962 27660 20808 21856 19600 20900 24580 20762 18516 18912 25522 27448 31658 24264 19390 17704 25550 23694 18076 17880 26796 25368 1800 1784 1796 1354 5180 4422 3026 2688 2322 1782 20604 19112 9102 9400 12034 11138 9288 9340 9912 8946 6614 8206 6764 6524 12866 10804 14680 18132 5452 4456 10432 9890 11164 12520 8296 8156 4068 11136 18904 17220 9224 8184 3-Methylxanthine 1238 1426 5268 5040 358 394 260 184 192 254 582 390 298 322 5576 5838 1568 3188 346 334 3694 5972 1874 1956 7574 5626 3390 5138 3844 4166 5284 6194 334 582 204 240 534 516 222 274 3648 3664 636 1006 340 730 1874 1490 5964 6662 1102 1008 204 1306 644 410 898 1914 2354 688 998 922 1742 1994 354 300 1272 1694 14120 15044 3920 3614 11356 12610 2794 2598 1762 1064 1444 1610 5138 4862 270 306 5176 5342 10002 9490 3662 3506 6062 6056 6538 4540 2456 2936 1616 1540 16992 18890 8248 10294 1566 1236 1634 2412 9100 5410 2660 2644 2150 2152 6656 7786 3042 2414 26562 24430 3980 4654 32198 31160 3318 4246 7668 7446 800 730 236 154 0 106 262 560 200 866 278 502 1894 2184 678 818 404 216 910 0 3232 2822 376 410 768 366 598 1034 1946 1896 376 366 1386 2084 384 478 474 244 308 498 366 266 1296 1226 4-Aminophenol 9686 10252 150 186 286 300 36328 30878 2252 2282 408 294 84868 82758 356 240 256 202 150 452 224 198 312 296 1202 860 214 172 142 300 202 154 2222 2860 1204 550 74052 69154 13406 13542 22912 22954 2200 1352 31390 34516 70286 61972 21670 22952 1390 1740 394 216 28376 26792 3980 3068 1312 790 540 580 750 630 4562 3222 5130 4654 434 324 1130 788 358 194 254 342 332 366 236 186 168 326 284 266 276 276 194 258 256 250 134 308 214 276 326 160 260 470 184 234 264 218 188 318 318 410 264 270 224 310 194 312 262 196 620 300 274 194 226 230 248 218 206 330 230 260 31626 30992 1604 1310 1406 1508 7354 5954 602 314 9292 11442 6706 5922 206 240 1938 1428 408 360 4472 3782 14628 14482 822 734 398 294 144904 133724 170 164 544 338 236 192 222 268 15648 17188 2746 3362 37842 33486 5-Hydroxy-L-tryptophan 358 436 2564 3344 898 1174 692 772 890 914 1384 1444 530 242 2668 2924 3260 3286 4406 3822 2508 2518 2340 2120 6926 7080 3276 3596 2526 2630 4182 3964 698 716 614 350 772 948 986 798 1138 1424 1422 1714 658 790 1878 2708 3200 3150 1916 2690 2116 2900 1382 1358 5080 4540 2112 1934 1742 1392 800 646 550 462 1136 1250 2722 2908 4278 3776 7006 6596 1748 1734 5288 5342 2270 2516 4434 4874 3092 2700 6708 6148 4974 6008 3348 2986 3852 4758 3826 3468 6148 7564 5268 6102 5738 4338 7336 8338 7530 6700 8594 8662 6514 6928 5342 5144 5686 6222 4086 4618 4532 3986 7168 5540 6646 7598 3366 3176 5400 5408 4536 5992 8202 8234 338 270 466 0 578 614 926 216 284 474 2716 2916 1872 2056 2378 1976 1742 2126 1416 1004 540 730 1080 896 2466 1724 4064 5156 554 566 1838 1902 1918 1670 952 1546 562 546 4358 3758 1190 1530 5-Hydroxyindoleacetic acid 16476 14766 8734 8838 14464 12840 12794 12390 40390 40256 11080 13048 28960 29264 13232 13850 7646 8358 11752 12816 12390 11464 12488 12366 14744 14408 13344 14760 10652 11948 17024 14930 16328 16430 8078 8024 7306 7500 8744 11776 18882 16786 14604 15474 7732 6820 17226 15810 20610 20270 31868 31146 17450 14632 16340 16014 13784 12166 16816 18214 11604 12166 14070 12934 14690 13338 20804 21780 9646 9006 12146 12576 18304 19066 20038 16530 17322 15676 12510 13498 18180 18518 11966 11748 15308 15726 18920 18242 11044 11052 14700 16528 17148 17458 31140 30146 21524 21870 13078 14406 20334 20092 17624 17906 14186 14478 15868 19376 15806 13156 19292 16976 18892 18740 17408 14644 26246 25044 12746 13476 15732 15472 13978 14580 16328 16582 13190 13422 2696 2426 1664 1752 6066 6038 9206 10262 2866 2248 25076 22870 8456 9358 14258 13246 18636 20464 7372 6504 7840 6688 8664 8316 15716 14694 15310 16624 8592 8630 18294 17830 13656 14174 7022 6440 5792 6350 11078 11768 18096 17498 9-Methyluric acid 2096 2304 5696 5012 486 366 782 360 1248 672 1168 680 1250 874 5496 6078 2342 3580 530 384 6750 5966 1568 1236 9456 7700 4426 4650 6806 5492 9712 9334 1534 1350 504 112 418 652 0 498 5806 7218 1828 2144 970 1340 3456 2322 11426 12774 2690 2644 950 1100 1466 1142 74080 78900 5450 5238 2088 2176 6438 5464 396 242 1502 1466 3576 3568 2576 2544 10060 10064 5756 5024 2668 2248 1934 2228 12348 12674 0 196 10002 11022 7498 7630 2472 3306 5040 4916 7632 7634 3968 4204 3482 3864 16908 15180 12546 13602 2482 1718 2310 2124 11364 10842 3002 3974 5718 4606 13434 11740 4840 4864 29906 30698 6862 6176 6926 6956 300 654 14060 17206 894 958 0 0 0 0 0 0 1374 1236 0 0 3322 3480 1242 816 544 252 1540 1282 2766 2410 464 530 404 748 676 904 1708 2040 0 372 2712 2980 0 602 308 322 0 0 1542 1424 1634 1624 Acetaminophen 76540 78176 0 908 2244 2566 212798 215792 18236 17854 2310 2402 529240 516154 996 1110 912 0 984 1460 1230 1104 1216 1014 5314 5906 814 930 1052 816 1076 1000 20900 20978 6518 5562 486162 447966 88998 91904 166096 162264 10234 11776 219518 210822 448672 418162 161856 156160 10372 11794 1480 1496 179260 182762 26124 25118 8084 10606 2550 3676 5166 5208 31186 29040 36180 32466 1494 1670 6854 6900 1080 1076 772 320 1256 818 942 1162 1170 1342 0 1132 1408 866 1106 1142 810 960 782 666 1128 960 1022 1286 1062 1016 988 1028 1130 0 1184 1058 926 1296 1400 1640 1054 880 0 1218 1232 1198 1374 1414 1230 104 1228 910 1066 1036 1418 0 972 1046 195310 198034 15134 15122 7584 6992 49988 43462 4240 3844 77390 79414 52296 48946 1608 1090 10352 11138 1646 1962 33942 32510 117686 107576 5048 5060 1220 1340 723544 718206 1020 0 3496 2572 1888 1330 1450 1044 125464 107316 17882 19054 189022 212024 Acetaminophen glucuronide 15396 13930 0 0 574 104 29764 31960 1826 2300 374 0 51580 46626 0 0 0 0 0 134 0 0 0 0 1110 948 0 0 0 0 0 0 2130 1272 1294 934 71382 77256 5560 5748 72248 75836 1700 1614 22022 21026 46514 50048 42742 42724 2134 1968 204 0 39436 37360 67476 66388 16750 18506 704 718 2648 2238 6412 6518 3612 2634 0 0 1144 1266 0 0 114 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238 224 0 0 0 0 0 0 80568 77286 2590 2284 2082 2736 5212 5570 1916 1338 3204 4022 10884 12832 0 0 778 914 0 252 13220 12644 30102 28882 2142 1824 0 0 64202 60604 0 0 538 472 0 172 0 0 14790 12530 6596 4270 41692 45144 Acetic acid 37224 34802 37938 36084 39198 38142 39166 42450 42038 36326 42872 46280 46844 46478 49044 46770 53462 47742 53390 47578 53254 51426 49160 47830 50842 49334 45536 57416 50172 50234 51138 51668 59562 55322 54402 54090 55012 59090 58188 60086 59516 57296 60396 59178 60288 57868 59932 59574 60388 57692 58272 0 52836 0 53594 54808 51854 54842 55048 56934 56132 57718 52604 55582 56706 56856 52070 55430 53630 57590 51066 2232 55092 54940 55178 52356 55396 55584 55746 56292 54290 51266 55292 54734 55660 50222 52488 52666 54186 50872 53920 50566 52090 55584 51256 80644 53220 22014 51170 54334 55590 51396 53864 51542 55092 51166 50830 51780 53514 51218 52462 56902 51196 58056 54448 56934 48494 56102 55904 56768 47334 52296 0 55632 49702 49130 55342 43914 47538 52222 49734 49038 51690 53262 52214 56632 54422 53998 59758 54248 49168 53630 56378 53618 20710 49420 58310 51636 53774 51556 54724 52616 44030 49904 43814 55198 54460 52054 59098 53802 51490 53532 48706 54890 52468 54412 61002 52650 53842 54244 Acetone 22626 24590 25186 27008 24160 23578 25678 27310 27888 0 29248 29862 26620 32192 32918 30942 29624 31330 32598 33952 35424 35878 29662 33196 34096 36284 37922 33916 36526 34476 35492 32388 35912 2004 39554 37546 38204 40718 40006 39038 39866 36572 39236 38412 40364 41416 29294 36444 37846 41298 39246 37980 39146 37596 39620 38310 37702 38628 35802 40802 41310 41816 43886 40706 39772 43154 37574 39854 39436 40984 42090 38546 39424 37246 40434 39648 42126 37446 36898 25294 34798 630 33398 31296 32478 31834 33582 30324 33826 34070 45106 37146 35700 36672 37284 0 38754 36786 39588 37716 40808 40002 38724 40714 39940 39016 39198 0 38358 41448 39174 39844 41630 28054 42208 43212 42236 40550 42368 40912 36624 38760 36468 39242 34372 31624 33876 36062 35426 39944 35516 35166 34556 38536 37970 34802 34350 36870 38608 34960 36842 31970 36486 35594 36330 0 39550 35172 32532 35222 34916 33886 33740 36764 32800 36274 32630 37048 38068 37206 36166 29684 32092 35120 36326 35936 35744 37046 34618 34524 Adenosine monophosphate 3360 3298 11308 14206 4250 3892 14432 7310 3264 4060 13230 25158 5300 5762 8204 20090 1122 26840 3142 13058 12682 11328 26226 27534 8554 7554 7722 6874 7792 8648 12120 12058 16120 14608 3254 2944 5440 6382 3420 4670 3072 2924 5176 4724 1580 1720 7572 6228 3376 4626 9348 11002 3332 3006 10838 1150 6378 6586 3520 4560 10128 10444 476 5140 6110 5604 4906 4508 28164 26818 8526 10952 11960 15884 18874 32800 26994 27708 31714 33630 23414 27864 18436 26702 12962 24714 10980 5178 42090 44934 4332 2896 25768 28372 7310 8966 25214 24012 22454 33134 13800 10670 16338 29240 4980 9628 13540 8814 27050 29124 7314 13018 5378 5712 15032 13108 17796 18856 28580 25370 32248 27126 16892 17206 9910 2120 17710 23702 292 4876 3440 3576 0 3588 6366 2636 4518 4428 5892 6074 6712 5474 18754 25816 17618 36024 3576 8744 5414 8074 7588 7650 10826 12914 13070 17100 7856 6086 26990 16954 23442 20214 12870 17800 2592 3842 5268 5072 5292 9842 Allantoin 1612 1712 1704 1738 2080 1718 1810 1564 1464 1758 1926 1910 1936 2070 2252 2398 1836 2180 2466 2288 1846 2290 2208 2188 2552 2138 2194 2660 1830 1618 2256 2322 1976 1966 1668 1646 2070 2432 1712 2114 2052 2304 2490 2420 1818 1692 2094 2668 2466 1802 2528 2768 2310 2402 2276 3104 2502 2712 2270 2524 1892 1980 1992 1860 1776 2002 2150 1896 1714 1482 1536 1598 1674 1880 1644 1766 1392 1730 1588 1590 1954 1816 1586 1820 1704 2634 1900 1554 1494 1402 1492 1468 1708 1526 2274 1976 1890 2046 1614 1710 1714 1650 1828 1596 1680 1402 1822 1652 1540 1376 1702 1692 2170 1802 2104 1958 3220 1842 1522 1674 2048 1730 1930 2108 1582 1484 1560 1498 838 158 496 454 90 1532 224 934 572 336 1654 1564 1020 1288 1934 1546 1732 1678 1124 1280 1106 1278 118 946 1530 1664 1542 1420 1050 1280 1688 2216 1788 1708 1788 1708 342 1058 1958 1582 644 1590 Alpha-ketoisovaleric acid 9126 10330 14524 13408 11378 10116 6198 6504 11100 9772 10986 10840 9136 10742 16072 16086 12856 11954 15434 14530 14944 15440 18100 16252 15918 16930 18160 18996 13550 11704 14282 13984 8962 7390 4334 3882 5578 5460 7878 8240 6226 4516 11880 10622 5542 5048 15320 15026 8074 6484 12906 12760 6048 5614 7188 7384 6618 6704 3982 2528 9592 10762 5858 4646 5944 4862 13150 13962 14918 14634 10522 12156 16232 15650 13500 14348 18640 20270 14552 19260 15966 15436 15774 15660 18350 17810 20192 21802 14140 11980 15706 17174 12164 13314 16600 18192 15816 14778 16000 14076 15684 17814 12838 16830 17876 16226 16116 19512 13948 13232 15084 14154 15116 14106 10936 13978 19870 18254 18732 16074 11694 12918 18398 17526 13428 14810 18338 20880 1020 1250 792 984 3068 3150 1860 2174 992 1196 13192 13188 5160 6646 7084 7452 8986 5222 4120 5298 4334 4686 3698 4070 8486 6356 12216 11870 2772 2304 6090 6254 7884 9154 4426 5994 2514 8818 10276 10476 6536 5552 Alpha-N-phenylacetyl-L-glutamine 13774 12948 3230 3790 54648 55608 5768 4762 55788 57660 19782 17206 17618 18572 37140 46026 11028 13848 3384 2416 15188 13728 7560 7450 29422 29492 11108 8676 13976 12302 47358 50490 13790 10392 1620 880 15748 16578 31952 28146 47806 50144 16230 15184 7844 7630 21858 22304 62410 50742 88526 88382 16508 16426 2398 2504 786226 771168 261286 271024 77974 77636 67822 75212 11860 12556 7472 6432 19212 17238 50554 49528 21122 22082 40974 41414 9198 10500 8304 8132 8570 7102 18998 18412 26900 25720 4852 4402 45294 46692 12974 12416 11872 10518 58868 66550 23814 26490 12524 13624 19598 17214 19000 17356 20086 19192 51840 48728 32550 34360 16458 14798 5608 3524 18112 19366 22674 26032 30078 24160 9248 11228 5844 5298 6362 7264 8066 7854 2408 2420 1504 1376 9780 8848 58686 55038 1532 2074 5686 5494 8372 8584 36124 33416 2940 0 20710 15498 20766 22166 33740 35090 10384 10742 18136 21878 2828 2746 109188 97846 22152 19746 10692 9188 10174 9302 51356 45222 21102 16914 Aniline 3156 3890 2994 2540 2252 2286 3220 3260 10156 10456 2826 2766 8258 7932 4660 2846 1830 2196 3198 3062 2876 2568 2848 3300 3454 4124 3956 3370 3180 2892 3502 3276 2990 4980 1734 1952 2934 2282 2688 2138 4874 5868 4892 4364 1016 1654 4562 4762 5166 3940 9874 10040 3588 3248 6452 4570 4092 4986 4938 3730 2836 3122 2308 3124 2742 2652 6006 4632 2952 2698 3340 3022 4208 4058 4634 3542 3086 4226 3468 2860 4146 4574 3836 3092 4180 3702 5148 5340 2766 2000 3764 3646 4750 3866 8100 7350 7142 6138 3386 3266 4932 4082 3898 4368 2766 3652 5404 4566 3176 3336 5298 3814 4382 4598 3176 3742 7952 7792 3078 3994 3266 4042 2668 3726 3410 3044 4062 4232 624 552 456 382 1562 1156 2098 1684 540 882 8470 8656 1638 1452 3148 4158 4874 3848 1464 1592 1730 1444 1716 2028 3576 3270 4596 3772 1714 1526 3744 4636 4342 4002 1330 1398 1650 1476 3426 3324 5422 4732 Aspartame 10096 10226 9744 9656 10452 10654 7782 7954 14992 16456 16608 18624 8770 8310 10252 9436 6220 5772 9246 9350 8596 7932 7796 7714 9918 9812 9956 7768 8948 7350 6340 7930 18376 21192 5726 5630 9156 8580 16154 13428 19334 15956 18982 17934 6902 6136 28550 27024 14698 14674 30096 31234 12926 12594 16920 15912 19062 19018 12048 14870 13184 11864 15608 15892 7190 8452 13096 13804 12664 14024 11346 11244 12038 10024 13248 15640 13882 12624 9866 10766 16360 14718 10868 12128 11380 11080 11892 13074 8044 7110 11456 12902 15142 14216 11250 15560 15014 14212 11958 11838 13768 11706 10790 10494 8596 10380 13942 15036 5992 6218 10736 9968 14092 13106 18104 13004 16184 13318 12336 10628 8370 8546 13420 11116 10474 10642 11070 10928 1270 1492 954 1270 6218 5706 8306 9728 2264 1786 15422 17376 4298 4638 11274 13452 15038 16966 7658 6862 5410 5242 5590 5180 10648 10630 13478 11330 3750 3832 9726 7518 14376 10656 8552 5970 2618 2748 10292 11250 14278 11834 Azelaic acid 5316 5986 7826 9298 10372 8588 2178 2072 2716 1994 876 964 1722 3210 3654 2976 1980 2562 1896 1430 2446 2460 2424 2772 2858 2452 2860 2486 2722 2128 2478 2404 1674 1442 662 948 2440 4038 3298 4554 3566 3588 2204 1656 692 648 1226 1556 3114 2876 868 1142 1770 936 1882 2564 5402 4660 1194 1080 2358 2740 490 656 524 612 3000 2376 2070 2222 4544 3348 1764 1526 2554 2076 2744 3158 2658 3676 2362 2184 2578 2712 2864 4400 5300 5060 6288 4712 2416 3472 2052 2238 2562 1932 2820 2348 2396 2956 2660 2298 1624 1766 2260 2806 1884 1912 1190 2030 1708 2074 3152 2110 1600 1636 1618 2590 2370 2364 1958 2050 1924 2562 2776 3472 3126 3512 0 104 0 0 440 170 0 346 414 368 1404 1184 1106 1080 3678 4240 5110 5362 2046 1156 742 264 482 368 2082 1972 906 1148 318 210 1882 1940 1568 1808 1404 1252 638 508 2366 1944 594 460 Benzaldehyde 3608 4086 6362 5076 4290 3960 4024 3440 6318 5098 5604 6100 6422 5094 5432 5706 4638 4898 4764 5064 4074 4888 4894 4704 6064 6262 4846 4822 4594 4542 3590 4596 5804 6196 3200 2928 3432 3156 5384 4978 6124 5572 6134 6698 2344 2212 6102 8224 5072 4652 7600 8106 4108 4066 7654 6678 4740 5226 3704 3686 5980 5228 4050 3980 3586 2876 5662 5752 7708 5194 4294 5134 5044 6040 5654 4806 4878 6398 5290 5498 6156 5910 6270 5668 5514 4600 6334 5652 4412 4674 5416 6356 7134 7032 6684 6098 5764 7948 4924 5326 5094 5222 5830 5538 4020 4094 5770 7022 4212 5384 4622 4832 4098 4168 5644 5182 5580 5262 6872 6014 4240 5242 6084 5874 4426 4544 5714 5250 1126 646 708 722 2362 2760 1932 2038 1328 674 8486 9482 2492 2490 6128 5028 6992 6252 2814 3378 2518 2094 2616 2954 4352 4896 6374 6088 2240 1946 4930 4836 3874 5758 3860 3138 1752 1988 4772 6160 4690 5910 Benzocaine 2504 2002 1964 2012 2242 2846 1524 1586 3458 3934 3784 4624 2110 1684 2928 2044 1670 1262 2088 1920 1822 2194 1662 1658 2412 2622 2794 1566 2014 2030 1742 1796 4086 3592 1350 1284 2518 1640 3636 2968 3398 3974 3974 3500 1310 1518 5166 5384 3422 3260 7506 6332 2462 2856 3628 4134 3774 4450 2186 3876 3324 3102 3082 2870 1620 2328 3030 2934 3206 3636 3702 2928 2480 2176 3374 3130 2342 2614 2082 2262 3370 3676 3114 3098 2582 3010 2744 2526 1832 1806 2594 3450 3156 2816 2606 3720 2272 3238 1974 3006 4040 2378 2718 2134 2624 1716 0 3360 1410 2166 2504 2034 3270 2348 3542 3030 3066 2466 3378 2622 2116 2120 2222 2886 2126 2466 2526 2838 238 546 424 450 1196 1308 1676 2122 550 446 4002 3834 1254 1776 2466 2132 3496 3400 2200 1780 1388 1128 1444 1662 2092 2046 2266 2722 1216 1068 1942 2278 2372 2830 1590 1738 608 616 2762 2866 2728 2982 Benzoic acid 7142 5980 8752 8316 7306 8446 3032 4572 9698 9280 6020 3636 3688 3990 6410 5438 1926 3638 3802 5104 6002 6008 8698 9288 7952 8126 7440 6774 6042 5536 5964 6422 2616 2106 3498 3404 4840 4470 4456 4606 4422 4732 8658 8736 3274 3344 4176 5522 3310 2104 8820 9636 3628 4034 9068 0 5296 5648 4574 4482 7204 7860 1734 2716 3706 4576 6450 7830 9174 9844 5466 2478 5522 3108 6608 2432 9310 10338 10716 9342 9188 9842 8626 9016 7822 3686 9088 8322 2992 4238 8314 5958 6840 7706 9158 9112 6762 8886 7506 7998 7408 7136 7560 2614 3356 3110 7724 8938 7594 7460 6836 6658 7558 5824 7124 6078 7862 7660 9820 9768 6268 6182 6772 6492 6244 6674 9084 8410 0 1022 1178 922 2656 3522 2284 3510 1408 500 6982 5484 3120 3068 7580 8682 5982 3960 2202 3250 4448 4426 3566 2302 5346 5486 7220 6052 2488 2934 4978 2734 5612 3686 2658 4240 1930 408 2624 4106 2858 4102 Cadaverine 55194 63262 80772 114248 123974 108716 39398 36176 30968 38580 16414 13468 36200 41480 49698 40096 27868 26758 26174 22012 37150 37112 39066 37900 28618 29272 32296 25662 21998 40960 30970 25340 16262 14774 9744 9886 31760 29390 32756 29732 34930 42446 19862 15080 8480 10550 15318 14920 31526 33084 14706 13810 21590 12618 19232 27366 50744 37354 16068 13538 33236 34126 6518 6938 7064 3974 14312 14802 14756 23010 27734 24358 12106 9696 13500 19994 19630 20508 24216 23810 14496 14448 24526 24466 28364 35106 33338 38258 42034 34648 19320 20656 20374 15658 21602 13208 14912 14438 20800 22308 19126 17810 15344 13502 15326 15458 12822 11320 10082 10594 12482 10052 18410 9278 6696 6928 10854 11730 13064 8992 13898 14134 10028 14542 19508 15870 18736 27272 0 1720 1992 1898 2490 2666 2470 3590 2656 3234 12088 13132 10026 9692 34288 24360 27814 25768 9480 12600 6418 2498 3246 2628 10346 12788 11290 7492 3314 2520 6856 5888 6376 8768 8400 5968 3524 2210 9372 9020 5834 3298 Caffeine 131514 117632 264696 261892 5204 4560 155592 127570 10490 10490 58208 59388 69636 78374 392264 415682 220412 240636 31718 25648 651568 648338 210044 226790 457660 455962 233922 204186 427314 417562 677774 689742 466750 417098 80910 81482 172532 162728 51058 50234 180572 184948 75102 75734 124330 142728 466848 470822 433030 385898 233178 245488 28642 25028 157034 161494 592 264 118886 118382 33420 38666 133620 141740 17636 17746 233788 220852 280520 266628 177228 193892 137578 145142 306690 280542 110500 114698 720304 737802 271940 258958 3100 2296 769130 773400 516178 523484 738922 739788 277962 262728 378106 337592 473414 440866 170868 174300 567006 493260 746214 729304 45658 42796 55840 55400 655550 514248 421456 402264 303680 307864 693828 619564 588118 573542 654414 631504 222422 209920 274882 353698 9022 9770 777630 783774 254868 246574 2542 2958 12150 12146 3064 2742 604 914 9252 8858 367178 364994 52178 53110 570 208 22292 20020 179846 185558 28202 26840 37774 33944 44966 38510 194762 172070 4928 7058 269386 300284 1614 1572 16788 15170 326 454 37052 45834 295196 295276 Chlorpheniramine 4000 4978 4214 4382 4120 4564 4774 0 3864 3012 4116 4132 4374 3940 3206 3760 3944 3618 2956 3514 3820 3484 3742 2762 3266 3176 2834 3532 3592 2980 3260 3268 3510 3238 600 4236 4272 3964 4638 3054 3638 3218 4244 3332 262 550 3734 3406 0 856 3160 2930 2494 0 2496 4118 3530 0 3728 2758 3168 3078 2224 1976 2026 2064 3728 0 3760 3866 0 4006 4152 3526 3642 4086 3018 3776 4082 3388 3358 4646 4270 4356 3554 4314 3230 3820 3898 3852 4678 4504 3982 3946 2868 3282 3152 4280 3526 2872 3672 4580 3214 5086 4116 3882 3524 3266 3922 3920 3290 3734 4036 3354 3326 3878 3296 3960 3974 4002 3368 3786 4178 4548 4300 0 3954 4156 376 742 0 0 3006 330 1432 2096 1526 246 4156 6554 2530 2740 3970 4790 4010 5406 2076 0 2520 0 2184 2628 3768 5228 5076 4716 344 1524 3470 4182 4584 4632 2918 3564 1902 2204 4452 3396 2030 1518 Cinnamic acid 23472 22426 27990 27068 23016 21914 21360 16136 34450 32512 28818 30206 29340 32628 27984 28184 23914 22156 26258 28168 24132 20408 24722 26750 30588 29430 28734 27616 22390 19974 20684 22548 30868 31566 19176 18604 19314 20586 29878 24662 28024 27238 30966 31424 15516 14452 32286 35836 25664 20544 39550 37282 21444 23874 36796 33328 22102 25518 22780 21358 29304 27036 21386 21108 21204 19660 31690 31242 32656 30042 24258 25618 25034 23404 29158 28156 27806 32104 26444 27544 35180 32300 28878 29522 30018 26756 31318 31130 20966 22776 31966 32440 33532 31498 29162 33354 33014 33084 26946 27838 30042 26098 27946 30448 21802 24200 32194 28460 23470 26332 28552 24924 24494 24514 28734 29816 28034 27846 31374 28004 24646 25246 27014 26498 21516 25350 25186 28024 4956 4616 3664 4332 13392 14126 10318 12522 5292 5690 41482 40794 13890 12800 31882 35772 32760 29846 15414 14840 14182 13790 16932 17146 22750 22558 25086 29440 14970 13656 24126 25306 27500 26592 18612 19908 11630 11682 28832 30292 29338 25740 Cis-Aconitic acid 4430 3394 3752 3370 4024 3606 2714 3406 2948 3784 3404 3984 3900 3706 4120 4648 4618 4502 4342 4532 4788 3726 4760 4222 4416 4560 5128 4838 5784 4464 4652 3948 3206 4070 3278 3446 4362 4254 4130 4260 5094 4452 4166 3834 3352 3508 4064 4138 3490 3488 3492 3782 3972 4066 3926 4086 3278 3750 3528 2906 4596 4176 4504 3002 3604 4180 3796 3894 5234 3926 3848 4306 4084 3722 3246 4232 3692 3680 4086 4122 4574 4126 4486 4288 4696 4024 4440 3708 4176 3916 3790 3610 3518 4558 3558 4082 3448 3870 3590 3858 4436 4384 4220 3534 3642 3188 4136 4792 4410 4318 4336 4208 3102 4128 3882 3812 3444 2806 4004 5434 3906 4870 4134 4138 3872 4396 3670 2684 1718 1650 1868 1224 1818 2362 2116 2050 1660 1792 3738 3772 2930 2468 3376 3604 4084 3190 0 2812 2386 2672 2416 2654 3648 3202 3968 3672 2452 2898 3666 3664 3294 3724 2852 2360 2286 2598 4844 4230 2814 2564 Cortisol 5816 5674 4856 4168 18994 18182 7052 6088 388 360 1834 2198 15668 15358 4160 3396 5738 5138 8466 9240 14938 12232 7854 8630 21492 20542 5856 6288 5766 6270 12216 12404 17594 18336 10446 10986 25818 22452 29790 29364 14704 13086 1482 2046 5068 5070 23744 21600 17660 11008 3312 3622 17186 14994 2658 2584 2758 2808 16236 16600 25804 24106 7676 8106 3218 3530 8404 8398 17728 16076 10692 10156 14542 12410 9628 10326 7850 7680 18812 18778 12206 11804 2838 2336 12212 10420 9320 7972 17384 18662 13266 13858 10058 9414 8678 10162 13218 12680 6992 7932 9364 8930 6034 7122 5268 5214 4806 4484 10294 10148 8846 8700 11270 9172 4422 4994 5436 5678 16244 13720 7252 7418 4816 4678 7064 7444 8422 7294 3236 3206 142 144 868 1058 6648 6286 0 288 21112 21022 7430 7848 2750 2746 1860 1262 4280 4424 3396 3360 3178 3148 21086 23152 14938 14226 356 384 19440 16288 410 742 1566 1388 6880 7546 2778 1978 8960 8460 Creatine 1752 2222 2340 3004 1628 1108 1850 1628 3282 3584 3086 3140 4388 4228 3934 3584 2704 2678 3364 5266 3802 3886 3048 4030 3982 3796 3410 3954 3988 5296 2814 3172 3822 3414 2254 2570 2742 2624 3198 3624 5086 5644 3220 4358 1782 2350 3222 2676 5222 5298 3928 4784 4588 3046 3562 3714 11942 10960 6594 4874 2708 3140 2864 3024 2038 2410 5604 4270 2086 2180 4574 5108 5096 4410 3996 4296 4318 4476 3594 3980 5444 5406 3422 3952 4570 4502 5078 4762 4040 4072 4772 4632 4614 3752 4366 4090 6220 7512 4518 4256 5582 7268 6898 6498 4578 5110 5060 5380 4132 3534 5376 5320 3804 3126 7768 5492 5490 6966 7544 7098 2988 4926 5196 4228 4508 4400 3662 4026 620 798 418 666 0 876 2002 2018 148 582 3836 4008 1512 1482 2930 2688 3868 4352 0 1670 1974 1548 2722 2398 2186 2222 3624 3148 1798 1868 1868 1732 2648 2744 2186 1876 1134 1390 7708 7888 3236 3828 Cytosine 1816 2218 506 694 690 176 1326 978 3246 3548 818 858 1104 832 618 950 1052 730 616 406 900 696 1096 1010 724 502 692 672 434 508 522 822 5594 4526 1360 430 908 800 820 1260 3122 3108 524 478 754 1118 5508 4850 3126 5872 2968 3344 3102 4106 2148 3980 14386 10998 1646 1924 1554 1196 1770 1684 1884 1922 1804 1172 282 370 342 272 0 710 294 474 714 394 564 818 916 1150 316 474 0 454 386 398 0 710 176 364 508 262 424 916 198 572 0 408 798 276 504 874 294 304 450 256 362 0 0 260 0 306 460 0 388 0 522 496 982 1062 888 408 228 0 394 312 474 776 0 258 202 704 0 0 296 0 2968 3200 226 282 906 1472 2544 4662 906 1326 1142 962 872 226 688 518 2834 2666 684 600 1166 998 678 482 310 362 212 388 306 302 1466 2338 Deoxycholic acid glycine conjugate 4514 3254 27540 31162 9556 8224 3330 2960 2902 2934 10502 11312 35438 48568 23732 16566 3286 3494 4622 4328 12872 13924 204160 206776 5578 7542 7300 5566 6426 6886 12134 14768 2108 2308 40172 40320 10578 11260 3298 3136 6158 6690 4914 5094 3280 3164 7464 5708 4900 3316 1156 1262 828 844 9290 10720 1946 1444 678 718 11216 9754 854 842 1408 1394 2702 2514 4892 4932 22598 21730 4288 4142 15298 17114 15648 19724 68110 64284 27484 30536 12120 12282 13474 13388 30446 29378 20236 27460 2530 2690 34772 31850 10266 9570 18418 15274 9676 8788 17756 13736 2650 2286 6528 7346 5826 6718 4782 6016 1416 1600 38528 38422 55568 60596 16186 17234 4544 4678 19664 18050 28758 22778 5790 7780 21646 24438 0 0 0 0 1350 1120 582 884 0 0 21808 20776 1060 1040 1932 2480 3788 3110 1812 1444 846 1226 19884 33188 10752 10764 33646 30546 0 0 2738 3312 1878 2168 790 594 0 0 10698 11714 328 308 DL-2-aminooctanoic acid 9930 11248 8892 9392 6060 5732 0 444 428 170 530 720 870 720 1982 1818 1268 1222 2694 3192 5822 5596 2912 2896 2566 2436 2114 1854 2524 2348 2830 2010 458 484 276 266 1464 1440 1176 1606 2188 2814 284 290 676 436 1068 918 1264 1622 2018 1432 550 434 0 396 480 570 840 658 3200 3004 3270 3156 428 286 2164 2354 2476 2034 5210 5378 3240 2656 2772 1938 5272 4202 3990 4888 5884 4646 8664 8012 5306 3870 2516 3154 2892 2472 7244 7828 3536 3510 2850 1822 9502 10934 3632 3620 3160 3058 1536 1230 6244 5510 6296 4732 5334 5350 1584 1104 4268 4094 7082 9246 2198 3024 2786 2522 6472 7176 3916 4530 1566 1630 1290 1122 0 264 412 316 356 132 398 404 228 366 2446 2122 560 544 330 260 570 564 2296 1704 778 682 828 1144 1202 1012 1762 2512 514 878 2190 2390 608 734 382 238 768 570 4966 5514 638 450 Elaidic acid 17360 20554 18268 18524 15552 11908 11070 7498 7064 5336 2902 4534 6452 8986 8722 6228 7544 8022 6154 5264 5108 5662 7828 7722 8044 8072 9410 4664 4946 5014 6282 6366 5906 6124 7592 6786 6674 7836 10900 9286 11048 7748 5984 4052 5022 6646 7802 7750 8880 8572 10226 12252 10962 10866 8644 10886 11412 12610 12930 12120 11556 11280 7416 6736 6620 4246 3136 4334 6052 8152 6804 5218 3548 3630 3946 3962 3846 6178 6794 5660 5134 5160 10970 14688 16742 15982 16382 14806 14698 12528 7346 6762 6776 7394 7858 5802 7672 6778 7254 7326 6620 6436 7824 6900 6140 5594 6354 6042 6932 5448 5208 5152 5128 3064 2088 2604 3900 4824 5814 5140 4686 4526 6332 6230 5386 6240 5792 7662 4880 6068 5290 5976 5084 6130 6842 8418 11200 12038 11142 12210 14982 12772 15690 19132 16362 15016 10848 11360 8068 6414 4814 5362 6606 7128 8746 7238 7948 8324 4644 4650 7248 7042 8332 9666 5906 5030 4068 4068 5502 4814 Ethanolamine 2126 2292 2004 2590 3658 4310 1126 1296 1690 1546 1902 1566 2456 1870 2706 2404 1924 1750 1950 1892 2104 3046 2974 3490 2552 1910 2958 14974 3360 2560 2462 2012 1808 1534 1432 1602 2376 2882 2008 2712 2192 1716 2476 2400 1262 1116 2474 1728 2220 1524 22278 3880 1336 1188 2176 2302 1862 2558 1524 1550 2426 3210 1176 1182 1662 1318 2232 2726 2306 2370 2852 2376 2112 1774 2376 2446 2440 2876 3726 4920 3862 2978 18742 3084 3500 3438 2512 2868 4318 3942 2264 2018 2226 2914 3468 2582 2640 3052 2422 2838 2452 2460 2632 2224 2696 2760 2744 2704 2864 2870 1978 2080 2406 2362 2946 3292 2218 2596 1764 2418 3116 3394 2988 3302 2356 3096 2776 3376 882 968 850 538 1798 1254 1242 928 1090 984 2442 3360 1288 1416 2520 2878 3054 3282 1540 1176 1738 1674 2148 1764 2562 3068 2484 2786 1262 1222 2494 2714 3246 2782 2578 1906 1776 1686 4094 3300 1282 1056 Glucosamine 2032 1270 1780 1358 1686 2098 1744 1528 3144 3224 2632 2530 2282 3462 2540 2302 1394 1676 2232 2400 0 2372 2314 2682 3420 3198 3204 2238 1640 2000 1758 1840 1968 1820 1034 664 1682 2054 2078 1484 5078 4388 2514 2722 1076 854 2990 2524 3914 3478 8118 7036 2210 2082 3040 2938 40456 35820 10618 7550 3058 2904 1666 1348 1684 1582 2346 1438 1862 1614 2356 2034 2594 2328 2212 1586 2194 1848 1618 1586 2878 3058 1798 1700 2168 2002 2820 2986 1768 1450 2348 2296 2176 1290 2496 3314 3246 3044 2502 2194 3242 2210 2898 2780 1824 1676 2118 2128 1830 2156 2272 2286 2694 2490 2764 2814 2992 2992 2018 1500 2764 2406 2576 2032 1584 1690 2096 2336 306 124 0 0 508 732 2466 2540 442 344 2848 2682 1428 1496 1530 1324 2534 2712 1184 1092 1000 1088 1480 1122 2016 1788 1676 2362 1210 1746 1956 2220 1808 1978 1028 1478 0 426 1986 2682 1206 2140 Glycerophosphocholine 968 1086 5140 6008 354 518 990 1158 532 248 552 710 1162 716 4556 4888 5918 4916 7040 6778 9898 9230 7838 7392 7782 8016 9042 8906 5332 4956 5750 6348 1266 1560 1044 874 1114 1488 2728 2390 1480 1200 2248 2574 2674 2646 756 748 732 762 1270 1458 878 734 1124 1250 662 624 1244 1184 1320 1574 1352 1430 1454 1050 1300 1296 2344 1950 1858 1964 2046 1192 1518 1946 1854 1982 3780 3410 2932 2824 2602 2716 2236 2038 2452 2258 2288 2054 1508 1114 2450 2370 2190 2630 3012 2576 2190 2222 2024 2290 2662 2462 4230 4494 2578 2040 2286 0 1628 1634 1812 1968 2046 2640 2260 1858 1430 1424 6688 6346 2546 2214 3090 2938 4722 5852 404 474 526 520 848 0 962 640 646 810 1370 1428 2220 2282 1414 1526 870 958 2414 2418 1980 1750 3388 3272 1036 1126 664 832 1652 1400 710 908 1386 1644 1786 1410 1726 1720 1860 1612 1600 1344 Glycine 5062 6706 256 508 272 524 7714 4542 5396 4508 928 866 656 484 534 348 318 208 322 384 304 528 356 514 664 606 570 806 550 584 520 582 918 854 338 204 392 666 750 676 560 600 1032 782 336 532 12716 11192 5080 7262 8212 8694 2450 2880 5488 9894 2518 3232 4532 4832 2746 3046 5126 4040 3862 4838 368 644 510 370 1084 724 934 744 620 582 308 456 736 592 838 506 540 388 632 788 536 422 554 600 378 458 540 444 178 488 584 610 666 304 748 856 416 404 650 608 532 948 572 444 576 616 660 492 570 768 676 494 1348 1156 344 344 814 1120 472 382 210 430 160 340 214 248 226 1082 4634 2676 370 196 634 308 720 514 684 830 444 830 292 490 406 320 408 226 734 502 572 680 260 848 1082 1166 490 320 366 264 402 414 1300 1272 440 840 Glycocholic acid 3516 3262 19984 24904 9832 10876 8946 8546 2592 2790 25686 30448 250946 299452 34466 25998 2052 2114 4534 3982 4726 6076 409784 445280 3726 3754 7954 7362 1988 1956 10398 10726 942 1314 249386 252852 10974 11354 3042 2828 4672 5356 11852 10872 17560 14568 7494 7424 2344 2296 1684 1064 1890 1876 5210 5746 4234 4918 1390 1316 13640 11358 1662 1228 1560 1424 1962 2022 4446 4294 11942 13440 4546 4824 14730 15542 8738 10124 30876 30964 23786 24540 3290 3306 6264 5936 25256 24954 20508 23014 1774 2196 20478 16674 1990 2096 5756 5888 4478 3442 8182 6674 1482 1890 6370 7136 4024 4054 1988 1848 1922 1334 18464 21496 38918 30090 6804 5780 3112 3302 14320 17696 10116 9358 3952 4042 29746 26510 136 492 0 0 1550 1656 262 394 184 0 10786 11850 938 1296 1548 1714 4560 3224 4260 3872 2056 2068 60116 73138 30230 27028 26956 22926 432 0 5608 5580 7462 6952 488 586 642 742 2880 2550 0 0 Guanidine 2062 1786 1496 1846 2144 1966 2406 1868 2534 2018 2412 2194 2010 2464 2180 2250 2940 2448 2506 3032 2496 2402 2376 2246 2664 2554 2590 2234 2596 2578 2830 2536 2508 2314 2650 2436 2602 3074 2762 2726 2760 2520 2474 2640 2766 2446 3692 3200 3380 2204 3146 2774 2278 2692 2498 2554 2668 2538 2438 2380 2818 2630 2524 2654 3624 2452 2870 2906 2800 2704 2398 2740 2726 2768 2982 2806 3300 2376 3172 2456 2722 2720 2516 2732 2392 2810 2274 2182 2822 2114 2462 2324 2372 2734 2148 2322 2448 2646 2424 2618 2586 2948 3000 3424 2754 2788 2802 2946 2544 2498 3210 2466 2738 2676 2568 3162 2406 3076 2812 2608 3154 3082 2452 2532 2394 2210 2366 2354 2544 2206 2554 2280 2012 2242 2190 2494 2186 2090 2778 2550 2316 2492 2416 2516 2392 2688 2634 2424 2052 2090 2554 2220 2756 2202 2554 2738 2146 2410 2806 2922 2350 2666 2482 2326 2510 2226 2808 2266 2128 2376 Hippuric acid 2922 2704 1524 1942 4854 5016 0 296 0 108 0 178 320 0 26364 27722 3870 3436 5890 6718 3730 3784 1248 1526 15832 16264 2448 2908 2238 1764 15614 12462 666 650 0 0 1708 1100 2356 3644 832 928 0 542 1060 1076 6388 5854 7558 4996 5360 5326 1326 1148 0 0 87204 92258 2722 2652 6448 7300 9800 12312 0 0 1460 1652 8438 6892 8370 7140 17654 18584 6992 7482 3980 4002 1056 650 1434 1516 4976 6464 7058 6706 4168 3674 9472 9646 1936 2412 1828 1370 11936 12398 3782 3900 22278 21696 21734 17038 2144 1442 5036 5306 19244 21458 3604 4676 6848 6336 3876 3822 3480 3168 55988 59036 27846 24032 3300 3294 3438 3266 34820 36186 6774 8016 0 162 0 0 0 0 1516 1566 0 0 1360 1488 4810 5062 3542 3476 0 0 10166 11136 3098 2270 2234 2448 656 756 4074 4578 0 0 22950 23584 1174 1176 854 712 908 1344 7894 7502 1140 1118 Homoveratric acid 1130 1128 1524 1310 2208 2132 1304 1644 2114 1810 2542 3040 2714 3028 2536 2388 746 702 1018 1008 828 1078 2698 2114 1276 1232 1018 1094 886 0 798 1438 1366 1224 908 1096 1008 1054 1280 2072 2720 2756 1450 1260 616 616 1966 1884 1032 902 3126 2914 1468 1142 1242 1656 3184 3226 3386 2408 2260 1734 930 1222 1324 1588 2506 2252 1388 1202 548 656 1000 1108 1264 1418 1274 1410 1302 1386 2220 2068 1096 1388 852 856 1028 808 1266 1314 1130 1302 1724 1444 2008 2116 1850 2218 854 918 1476 1192 2822 2014 1010 1050 920 782 1284 1114 1136 1330 1254 1066 1584 1766 1982 2044 1034 1024 1358 822 726 1064 1042 1030 994 764 254 116 0 242 1328 1070 542 752 130 202 1304 1232 766 990 1294 814 1620 1374 488 412 382 622 784 1168 1082 1172 796 560 686 710 1298 862 1258 1262 1184 1022 260 100 1262 932 1284 1042 Hypoxanthine 282 176 6216 5052 1262 1188 316 116 0 0 398 0 556 328 9010 8170 8594 9402 4168 4370 6872 7954 13328 15498 15660 14472 9142 8882 3894 3792 15312 14894 404 248 178 338 350 624 274 232 4194 2600 356 400 396 582 1022 726 0 236 1548 954 904 884 3556 2850 1156 700 952 1140 308 320 1716 2276 270 0 1270 1080 7826 6338 1624 958 2480 2002 4154 4256 2540 2886 5604 6590 6992 5548 7070 5816 3060 2936 2864 2456 1792 1952 2440 2270 7634 7948 3786 3460 8592 9404 8158 7536 2284 1820 2554 2938 1878 1488 2892 2784 6950 7758 1776 1974 1796 1582 1326 994 9400 9738 5810 4988 8316 8736 2880 3028 2470 2584 4854 3316 174 216 242 220 398 252 314 208 232 446 264 334 13190 11882 18584 18694 4920 5368 6404 5628 9052 8332 1690 2130 7714 6520 2474 2440 3306 2698 4164 4774 7224 5748 21416 18050 210 204 4326 4250 824 684 Indole 44198 45790 67638 64972 49984 49076 30798 30398 45982 42976 48698 46770 45792 42304 69280 67340 56528 50544 75388 72754 67640 74670 68700 75268 82876 78762 69622 79376 59388 50324 64194 61052 40622 35782 18898 19228 28888 26764 37652 37280 27618 24160 53142 53074 23872 24120 68412 68162 32406 32382 57758 53950 27274 28834 37068 39428 28174 27756 0 0 53136 52460 26938 24640 26082 22932 61206 61430 79330 75534 53254 49716 77714 72714 69740 66550 88476 75498 82320 77302 73310 77686 76120 67360 88684 82544 93536 95768 67606 56780 74564 80042 63440 66974 79408 74416 64616 74360 76838 61386 75314 85282 79866 77546 72928 81870 81186 81970 63892 66820 71996 68762 75680 73962 65222 59372 86848 84476 86738 81772 51234 54136 84330 77318 58720 64836 84184 85186 4888 5250 3778 4016 14262 16892 6670 9146 4604 6788 60174 56886 23738 25692 35468 36084 25982 26948 23342 22504 21018 21746 20660 20722 38210 31624 57430 64728 12856 12802 29902 32638 39240 39388 23704 20546 11356 60134 54082 55762 26054 29454 Indoleacetic acid 4800 4136 3958 3924 3656 4180 2052 2298 4878 4534 2916 3366 7172 8322 5658 5808 2228 1638 2288 2602 3144 3582 3934 3584 4520 4818 1678 1656 2188 2532 16196 15124 1126 1064 296 532 1210 1760 1748 1792 7312 7490 3826 3816 1570 2280 8724 8326 2100 1926 1530 1530 2774 2064 1420 1076 3888 3824 1850 1568 26226 23930 7822 7134 2832 2456 2940 2992 3402 2680 2102 2440 2822 3110 7686 8108 3166 3384 6328 6436 3434 3952 3852 2748 3112 3366 4410 4382 3312 3562 5380 4522 6954 7678 3912 4202 6004 5992 4222 5238 5232 5742 3924 4444 2520 1826 2952 2766 1974 3136 6284 5246 4228 5200 12718 13454 8808 8196 3672 2410 7388 7676 4844 4714 1650 1748 3662 3786 292 0 108 186 666 874 1418 1142 484 452 2340 2432 1186 1236 976 1242 1448 900 1984 1684 1624 1234 1426 1382 1084 1026 2564 2766 1006 1172 3678 3468 938 1340 1288 1186 846 884 2270 1838 1588 2094 Indolelactic acid 4432 4152 5858 5600 2576 2314 3972 4030 9532 9816 5604 5828 10842 14378 5646 6158 7052 7196 7386 7178 6120 5076 8678 7898 6302 7534 5986 6668 4012 4720 5082 5236 3490 3354 2734 2572 2156 2220 3140 3116 5432 5046 5274 6032 3528 2974 5394 4644 5396 5234 11078 10884 2848 1996 5872 7458 9122 10786 10892 11016 4760 5268 5120 6528 4094 3820 4214 2950 2502 3274 8748 7602 10142 9224 9678 9024 7582 7334 10418 11890 12068 11496 7160 4984 5372 5110 5636 6136 6872 6060 11144 9270 8622 7268 6338 6218 10610 10122 6286 8098 8912 7852 9246 7908 7248 6504 10244 8410 4538 5512 7062 6762 10316 9972 15474 14076 12256 13228 6782 5696 6004 6266 7404 6772 5784 7690 18598 17350 0 584 692 630 2556 2436 2596 2334 670 664 4430 5542 1578 1700 4136 3886 5318 6888 1124 1788 3902 3424 2122 2206 3792 3506 4634 4946 2150 2284 2630 2630 3264 3548 2884 3038 972 1128 4904 4392 2748 0 Inosinic acid 556 276 3514 3936 178 0 268 262 204 378 0 644 276 390 3080 4334 10438 5268 4760 4586 4214 5286 5160 5814 7202 5838 4266 4478 4276 4022 6562 6784 370 454 222 0 0 240 0 290 486 332 234 430 186 264 580 1448 1638 362 2892 2542 528 1006 2796 510 952 1166 1016 834 2220 2110 428 866 2128 1952 514 204 742 624 728 524 482 310 510 948 714 728 762 924 3416 3482 2060 3072 3062 5714 788 738 234 664 722 1354 1156 954 1594 754 3430 3544 1460 1282 936 1004 1438 2380 404 238 2914 2688 688 846 378 484 0 360 994 542 3636 3566 2248 1766 2880 5364 1946 2012 2242 1660 1698 1958 268 140 212 456 286 306 406 198 246 366 372 294 286 364 0 948 308 336 318 486 286 460 0 456 0 536 368 0 0 470 390 0 1032 1042 0 0 276 200 288 486 256 560 Isobutyric acid 5816 6448 6672 6470 7126 6862 8142 8730 8150 7572 6974 6936 10140 8468 8844 8390 8000 11572 9654 6872 9450 10616 9662 8974 11818 8780 9470 8864 9878 7886 11384 7840 9540 9328 10328 9968 9470 10582 12440 9962 11624 13796 11376 9326 9312 10108 9456 10536 8876 11434 9478 11480 10852 11254 15896 14322 15436 13026 10560 8586 9860 9290 13296 7682 9056 8336 9828 8776 8750 11468 12662 9854 8480 9222 8396 8944 10174 13950 12184 10822 11652 10670 8296 8216 9428 8204 8950 8724 10622 8602 8524 9840 9038 7948 8462 8240 7686 8188 8168 10342 8752 9028 9174 8458 8560 9314 9052 8790 7986 7880 9880 8298 12256 7680 10238 9724 10200 10474 9108 9246 8014 9718 8618 9944 11634 10188 8452 8642 13366 9652 9394 9656 12716 12648 7772 6568 11516 10610 11376 12546 15226 9346 13402 9380 14208 12510 8480 10554 9370 7654 8644 7060 11032 9718 11382 8742 9372 8910 10312 9272 12380 12142 9046 12500 8926 10212 10804 10064 11708 8944 Isovalerylcarnitine 16350 16914 27280 25126 25640 23794 22366 24448 62274 69876 50500 52674 54044 56640 35366 34236 11692 12224 25392 25778 18052 13700 30338 30850 21014 25048 21292 20936 13838 11752 14024 13034 12716 9712 18072 18266 27346 26380 12156 13002 16658 14096 59554 65198 12498 13302 25450 24890 43098 36600 67234 60970 54120 50130 43636 44180 40816 41864 26518 30522 40622 44188 15192 12448 19158 17926 15974 17366 28992 34384 19230 18068 30434 37024 32578 30480 27526 33586 36438 38546 34208 38438 85128 73588 30746 28920 35000 33038 26552 23950 34726 33654 35292 32038 39404 35122 31024 27082 20688 19472 36342 39896 21434 20348 12730 12566 45918 59520 34738 36022 24510 23486 26164 28102 31322 25548 44076 43716 19946 18290 26382 29106 22566 23944 28844 24072 37556 37212 3734 4080 2724 2896 22976 22208 7202 6326 6012 4694 45586 46290 7010 8114 78292 77348 43416 46642 12790 12828 14838 14752 23552 21690 18076 18892 21422 15768 12238 15022 25430 25526 43254 42486 28988 28208 5650 6940 15206 16604 12204 14054 Kynurenic acid 1302 1422 1344 2578 840 864 992 1020 8774 7572 2130 2166 4880 4440 1664 1558 972 1012 2516 1972 2410 2328 2294 2076 2456 2124 2850 2472 1386 1218 1360 884 1502 1566 1544 1338 794 1420 918 1700 3488 3170 2660 0 2790 2754 1492 1756 2996 2908 6428 5268 2738 2364 5496 4644 61014 66054 2804 2934 1022 1334 2584 1880 1424 1482 2954 2648 1818 1510 3810 4606 2594 3180 5466 4426 1758 2148 2926 3182 2696 2442 2992 3074 3754 2916 3104 2798 1560 1898 2850 3096 2152 2558 3108 2680 6486 5728 2856 2682 3512 3732 3320 3282 2048 2188 4820 4604 2552 2062 2874 3378 1954 2040 5254 4904 2456 2934 2132 1732 1454 1374 2316 2458 2334 2794 5238 4068 0 438 336 356 964 706 1418 2258 312 368 5310 5270 1010 1046 2594 2794 3016 2892 1110 1128 844 1106 780 756 1594 1066 1640 1666 1030 1660 1876 1524 2552 2710 1504 1198 698 502 2414 1790 3096 3400 L-Acetylcarnitine 66002 65618 64466 71594 99660 40590 74312 23112 57392 61906 91764 153274 132914 102332 83354 126446 127814 120714 92722 84154 63778 50498 114138 112908 57818 61840 68686 76792 89192 90290 71310 51092 80476 179024 47204 48510 76986 77236 54934 55310 129024 161388 84914 82014 68006 43218 209140 187664 194566 273854 220636 201398 92070 103884 90906 138918 139636 144384 95520 114878 61580 83962 61182 54878 34716 34608 92830 106268 89312 90182 67470 93434 128518 93362 84698 157432 73842 77040 78146 78912 78836 84572 64762 94480 87776 135288 95762 88150 128534 47290 93090 94926 90802 95256 91000 93912 109532 103378 56246 79404 107526 83666 108886 186716 24634 43008 86342 77926 101270 109978 73816 108028 71206 86540 105346 94612 160582 167542 110018 98478 65482 70522 146998 148204 54528 55370 93768 110108 6832 6924 4632 4972 9740 21298 30736 16672 6632 6016 200934 202478 74860 57648 64286 101168 64452 118726 23210 29506 22956 28570 23106 23116 162634 114794 129020 127350 21582 18400 103380 63526 45936 24524 15374 23808 29134 30372 76836 105936 26614 39658 L-Arginine 2680 2646 6476 6092 3868 2710 1176 1060 5222 5028 5748 6596 2450 2268 4496 4348 3118 3748 3716 3350 3718 4338 4106 3174 3064 2954 2566 2572 4320 4530 4386 4554 1006 856 1602 1628 1420 1864 1132 1280 1838 1736 3988 3136 1058 834 1670 1506 2898 3620 2370 2556 1746 2126 4000 4006 3374 3566 2292 3084 3916 3778 2610 2728 736 1280 3458 2884 3252 4026 7840 7708 3782 2850 5020 5490 6074 6582 3462 3424 6472 6282 7112 6262 5206 6670 6702 7048 4338 4554 4038 4084 4150 4122 5874 5350 5712 5236 5292 4992 4520 4874 5176 4644 11246 10728 6894 8076 3336 3296 5888 5984 6306 5878 6294 5440 4890 4806 8890 8796 2716 2872 4092 3922 3750 4124 5730 5852 1000 976 1316 1438 0 2388 574 1270 1156 0 1228 1358 766 702 1670 1502 3748 4202 644 876 1606 2562 0 1560 760 708 2360 2468 1598 1154 1286 1146 2252 2256 2064 2176 338 428 1416 1376 362 264 L-Carnitine 26064 24332 33260 36012 36392 37332 17098 16456 31294 22554 30324 32840 46394 42612 34224 28142 28782 31032 42820 41340 26366 24286 44474 45926 29792 36548 30538 29634 24748 22678 32522 37760 28382 28000 23324 21484 19222 18198 18690 18546 41802 42914 60072 68268 14684 13386 32320 33436 42550 40134 50646 67124 27984 29038 36884 36116 31734 25488 32500 31194 45400 48732 20592 21080 34226 34128 31230 28898 26728 27862 33178 31954 31454 41858 28288 30086 34724 42460 27116 24606 40630 43620 41604 41654 39072 38326 49262 47026 42694 22242 36704 45368 53814 50200 26174 47494 40290 41146 33644 35496 37268 40328 40324 40794 15092 14426 37286 39398 32576 40488 34684 33438 30400 34880 48250 47886 38280 34596 31678 32936 27316 29386 46224 47576 36584 38240 50868 52118 4538 4246 6682 7922 13954 13826 9458 8348 10260 9552 45014 41042 21968 22812 49850 50404 35176 40258 20984 20062 27900 26926 27836 30586 30854 32424 44686 51290 17682 16030 16468 15924 31006 33758 25574 26384 14956 14042 33138 34696 13412 13988 L-Glutamine 750 884 294 0 3314 3842 304 288 3278 3010 1082 1300 1098 916 2432 2642 1090 742 210 342 1004 642 834 382 1592 1846 882 732 816 1010 3012 2692 956 1164 160 0 1054 1350 2028 2072 3624 3984 888 806 494 278 1414 1540 3230 3524 5046 5586 1298 900 268 266 60354 60876 14532 15266 4714 5792 3774 5394 1424 714 726 230 1334 1724 3806 3216 1388 1240 2374 2400 376 688 782 0 726 156 1086 1216 1702 1722 0 368 2398 3006 906 862 878 124 3480 4486 1590 1342 1412 752 1474 1114 1212 1136 1070 1228 3212 3498 2006 2062 1372 1164 354 0 1794 1576 1506 1562 1816 1562 924 816 522 406 528 586 1158 506 0 400 0 0 866 652 4114 3442 240 254 390 358 728 516 1980 1590 124 248 1356 1026 1268 1412 1932 2712 652 836 1486 1252 236 236 7120 7672 1490 1372 0 610 796 702 2996 3268 1216 1388 L-Histidine 1628 1830 2352 2364 1372 1634 1306 1238 1994 2028 1658 1698 1924 2042 2138 2034 2184 2092 2492 2086 2818 2392 2834 3392 2172 2732 2548 2724 1860 2148 2024 2408 1712 1772 1744 1452 1120 1408 1490 1312 1382 1706 1234 1736 1410 1308 1736 1396 2120 1716 1364 1948 1732 1720 1766 1896 2292 1842 1868 1610 1458 1628 2580 2028 1576 1280 1442 1572 2130 2346 2926 2982 2316 1632 2198 2528 2678 2468 2618 2026 2022 1764 1996 2296 2162 2618 2018 2174 1984 1892 2166 2032 2630 2502 3138 2420 2410 2274 2232 2362 2384 2586 2102 1872 2906 2418 2066 2796 2184 2038 2272 2026 2032 1768 1866 1862 1686 1938 2238 2364 1964 2342 2468 1992 2114 1706 1692 1882 994 0 1458 0 0 1672 1286 1674 1456 1040 2138 2092 1214 1376 1718 2530 1814 2214 1850 2110 1516 1586 1466 1678 2046 1784 1840 2226 2078 2332 1516 1934 2052 1632 1700 2118 1448 1992 2102 1928 2046 1756 L-Kynurenine 13208 12878 7352 5922 8502 8948 13414 14136 29234 28324 8222 8318 39068 37258 10342 9092 5034 5296 8040 8614 9528 7072 9038 8352 11128 10948 8932 10778 9012 7456 11004 9948 11598 14450 6256 5888 10916 13372 7742 7210 25476 25804 10922 10760 6716 6934 20130 21474 24394 23350 21590 22846 12796 11308 18040 18384 17646 19808 15704 17106 9012 8244 9812 10392 10734 11652 15584 6806 7086 6404 9240 9208 13090 12016 11730 12284 12938 11350 9010 8656 13334 11590 9006 8116 10124 11004 12934 15192 8388 8874 11038 13724 13000 13590 24240 24778 16940 16526 10838 9988 14268 13544 14320 13940 10032 9714 14952 13368 10700 9946 12820 12858 12800 12744 12568 13682 18192 19004 11276 10170 10234 10744 10402 10942 12104 11832 17616 20132 1414 2160 1196 1432 4878 6304 6800 6808 1572 1724 25970 22054 6284 6916 9664 9346 13650 12464 6754 6258 7982 7656 5974 6540 9988 10302 20496 22278 5800 6362 11362 13718 0 9450 4002 4586 5360 8126 8916 10562 21538 17848 L-Methionine 3166 2842 6698 6366 4302 4540 3310 2134 8924 9074 6206 8962 6220 5590 4376 5636 7088 5880 5856 6736 5174 5184 5104 5796 6598 6500 5620 6156 5226 5576 5134 4872 3866 2956 1884 2560 1746 2580 2612 2590 2840 2218 6650 6012 1878 1638 2670 4400 5332 7630 5652 5768 2032 2274 8450 14448 5716 6606 3040 2652 4146 4206 3668 3574 1954 1886 5682 4530 6024 5526 9430 12550 5902 6648 7024 11368 6512 6654 6404 6544 5660 6702 6778 8220 7396 9526 7208 6982 7178 6450 7602 6946 6072 6352 6654 6488 5994 6858 5860 7930 6860 5448 6374 9092 6356 6178 10462 7884 3812 4440 6588 8154 3500 4370 3990 5138 3930 4674 8210 8242 4966 5298 6360 5694 4984 5502 6798 8396 506 1076 1156 1006 0 2190 1936 1496 1474 1280 3414 3786 2140 2026 8048 10324 5878 8236 2836 2658 2524 3072 2450 2754 5008 4978 6592 7716 2844 3342 4172 3948 5590 5932 2912 3922 1470 340 7444 5514 1762 2330 L-Norleucine 12444 13536 22726 20762 12702 12682 8854 11672 18290 17160 22358 16268 17928 18244 21874 22882 8132 12740 16976 20670 20410 19618 25176 24510 21860 21480 24910 23396 18564 18838 16118 18760 11018 10296 10404 9334 15346 14084 21104 21798 14368 14926 21822 22972 14140 13320 15662 11370 20754 8764 30826 32506 13730 12446 25122 6058 15978 17202 13778 12414 24380 26686 6044 9338 9874 10194 17960 23096 38948 34312 22226 13408 25218 20038 28174 13330 28634 27408 23850 28682 23916 23126 26066 20748 20460 13830 33460 30410 13960 17406 27030 26586 27232 25504 24466 27044 30382 27864 25028 25748 23410 22682 26950 13866 24124 25226 26652 27410 24948 21646 27654 22198 20286 20406 23534 22372 19980 20162 35532 32280 21354 22636 23268 24860 20630 19066 24840 27444 3564 3134 4066 3952 10942 11088 3676 7350 3926 4094 27784 24836 9144 9954 21962 18558 17924 12384 10410 10570 10424 8712 12320 12304 18276 19610 16618 17362 7650 7578 18942 18024 22104 22116 8778 11458 8104 7100 26052 22896 10484 12470 L-Phenylalanine 241664 236976 294440 276558 243294 255016 207044 228938 354570 354888 334082 328176 320040 357086 307162 291140 261740 251068 267936 285274 242022 243854 286252 292990 297014 322464 294574 298418 238656 237360 223436 221474 346388 326882 204902 187974 271442 264542 302834 289160 387076 367746 346250 352630 170458 167228 417306 416178 322136 302788 419548 410488 221504 199318 435556 384776 298960 314482 240352 233974 283712 285644 250108 247772 222074 225596 343478 229234 368668 296972 285728 282532 266052 232368 295378 288020 302492 308576 276976 269352 354018 337930 335390 336280 297526 276828 329994 325464 248168 234336 340136 330220 356890 341170 303506 316148 292950 348840 311754 287080 290236 278752 320532 298016 233762 240186 345420 308876 249870 245006 297218 276686 260080 248186 299856 304020 292420 292774 340414 328908 232562 270434 279764 293210 245544 234240 348734 338690 51878 43458 41640 41740 150478 146262 115956 123972 55464 59174 425086 427026 144984 137626 336970 324072 359562 324902 168914 140994 170178 159564 161212 170170 263654 244784 352312 352284 136692 137184 256294 266764 310816 294754 192608 178922 115112 127068 309296 229488 305626 315494 L-Proline 2694 3076 3492 3086 4836 4430 5636 5712 4618 4410 5064 5092 3270 3378 4292 3290 3168 3826 3756 3630 5280 5828 3756 4100 4392 4082 2956 2922 3262 2716 4104 5258 3658 3338 3194 2566 4398 4850 3118 3626 3884 3546 5946 5560 3042 3746 5638 4696 5580 5456 3988 4036 2922 3090 5046 4960 4632 5246 5074 4500 3534 3712 4156 5792 3292 3476 3992 3828 5326 6152 4698 4066 5430 3984 3780 4306 4738 5286 5736 6376 4930 4660 3450 3404 4482 4780 4268 5310 4474 6146 2772 3364 4766 4220 5084 6304 4488 4610 4566 4346 4408 4902 4124 3580 5376 3892 5192 6040 3580 3342 3710 3634 4992 4648 4824 4732 5894 5798 4332 5130 6454 5450 3842 4436 3730 3196 4198 4138 1660 1730 1526 1684 3164 2606 3482 3976 1608 2136 5626 4662 3872 3594 4072 3414 3948 3670 2982 2768 3046 2948 2848 2374 5652 3988 4118 3362 3222 2998 2686 2230 3712 3730 3278 3260 1778 2064 3504 3406 2140 2248 L-Tryptophan 181044 183600 270236 272384 204956 221662 134968 143300 220748 208262 212872 221480 215440 216424 284378 288680 246362 222074 297724 284666 265514 298724 318530 303116 324770 312280 296302 344106 241344 235492 291240 260332 173418 173878 98172 90612 152560 155012 167554 172356 136476 133324 247672 234058 121842 111350 318896 310190 166112 159732 263362 271610 143334 148198 212210 211722 229542 221876 90182 89154 230606 234694 122672 116820 130798 123294 287180 269746 319998 308906 228768 224556 321616 329416 306676 289238 379574 333802 274784 332318 324080 224684 287516 308430 370118 364848 364790 386796 286508 259144 325328 335178 269584 275460 322146 308254 306908 308154 310824 303516 342552 361746 301540 348428 323012 347084 318330 366392 305060 257850 306716 285212 318040 319282 276624 274854 368590 366434 358632 349160 248778 239518 357018 356396 263842 284228 369198 386484 32552 33796 25272 24472 82412 77116 41198 46824 33070 35088 276238 282094 127744 124670 163424 162150 138936 127034 126208 128686 114442 111758 98660 104334 171168 160356 335810 327008 82268 74422 150486 156216 167620 186640 122612 115410 76096 63752 253760 242048 146498 149328 L-Valine 8960 9900 8648 9496 9822 8794 3968 8084 5558 6268 7272 5822 6478 6548 11878 10282 5444 7122 9410 11106 8916 9086 8186 8434 12142 10450 7616 8260 11182 12550 6698 6342 8068 7540 5076 4860 6542 6694 7596 9242 12728 10538 8708 8024 8314 7292 11566 10624 13070 13826 5652 5908 7720 7654 8876 8290 7370 8148 7624 8764 11194 11530 13936 16060 6126 5526 13050 11374 11116 13424 12052 12606 10580 10734 8432 7920 10844 10478 7652 8368 8402 7414 9282 9374 9584 8482 9066 9610 12162 9334 9342 10158 17042 15642 7486 8552 8894 9118 7362 8100 11688 11550 9784 8422 72340 89490 7416 7806 9814 6586 8072 6866 8198 8462 12786 10624 9052 8500 15986 16372 8700 7558 14928 12698 6596 6264 14636 14250 2178 1778 2232 2336 5092 3482 2136 2378 2192 1888 15940 15330 7074 6952 9606 10224 5346 5648 8330 7350 9246 7648 7346 7332 4756 5762 9538 8864 6416 5088 9850 10552 6030 6548 3678 4170 3154 3610 7816 8082 8906 8010 m-Coumaric acid 31338 26806 40836 40780 34174 27346 11618 22390 45624 47524 30520 10716 26530 19330 25364 31366 10732 17606 22006 23464 27648 25380 38660 32818 37630 34552 32962 23276 28900 26974 31228 31282 4956 6368 15374 15344 23408 20246 22302 21742 20840 19960 27132 41956 14384 14030 26948 30088 24454 6124 37956 41314 15642 17150 42434 4270 25710 25766 22156 22374 35542 34478 7240 7682 17882 17676 26374 33788 40062 45452 28702 13134 31748 20052 29048 9500 43964 40324 36598 43924 38178 33708 39752 40160 38050 13042 41250 37962 18244 27182 27348 30460 23238 27538 40922 40464 26756 40874 39294 41280 36590 28374 31816 24064 16370 16686 39072 36714 25574 35150 34474 33104 27694 33062 28288 29266 33920 33186 41478 46390 29320 30744 30228 28818 30558 28466 41930 35236 3466 4482 4326 2654 7806 11166 8724 14270 5718 4366 25344 27510 15186 16400 34944 34858 30962 16962 10262 18446 19854 22376 10946 10658 24642 24474 37148 30182 11680 11210 21534 11532 14162 12738 10918 18784 4312 5168 8494 6488 9866 15718 N-Acetylputrescine 11598 10178 9604 10502 7828 6438 7302 4756 5302 3498 3158 3500 3878 3554 3034 3506 4108 3700 3896 2974 3292 3062 4632 4706 4904 3614 3706 2400 2950 2558 2932 3290 2948 3468 3284 2500 2548 3038 3590 3912 3634 3210 2078 0 2188 2716 2990 2828 3822 3500 4588 4786 4650 4414 3928 3700 4636 5042 5126 5198 4126 3746 3590 3036 2510 1764 1840 1766 2718 2894 3006 1940 1954 1646 1876 1640 2298 1792 2570 2034 0 2450 3346 3160 3106 4190 3634 2940 3072 3710 2590 2632 2878 2374 2798 2492 2458 2608 2446 2516 2380 2334 2720 2106 2052 2238 2202 2144 2384 2562 2158 2222 1836 0 1186 1372 1498 1896 2018 1800 0 1960 1734 1576 2066 1834 0 1974 1852 2184 1810 0 2244 0 2350 2446 3160 2670 2692 2294 3116 2540 2916 2872 2138 2058 2620 3120 2176 1954 0 1676 1926 2506 2188 2744 2132 2034 0 1724 1714 2108 1842 2080 1764 1770 0 0 0 1888 N-Acetylserotonin 334 752 192 174 1826 1388 0 0 2150 1642 426 808 704 606 1278 1576 670 584 192 0 382 754 540 260 1340 1358 682 572 344 716 2246 2306 416 0 552 540 682 624 1134 858 1656 2342 614 436 0 290 568 702 2306 1982 3424 3158 856 694 0 134 25194 20200 7916 6826 2408 2414 2942 2320 622 220 432 214 828 642 1986 2140 878 966 1552 1882 0 0 536 642 594 414 1006 974 1152 1002 198 582 1510 1620 0 596 372 730 2796 2084 290 0 568 808 740 828 930 608 112 736 1544 1470 1048 1502 1006 626 376 0 560 862 1270 1160 802 1092 360 432 396 346 436 504 788 552 404 0 0 0 404 0 2104 1712 88 320 650 568 402 330 1042 1556 216 366 514 650 1110 748 1232 1152 498 404 880 758 422 0 3340 3488 832 878 300 282 396 616 1670 2114 626 722 N-Methylhydantoin 9126 6272 14524 9634 8166 6720 3338 4800 10370 8688 9768 6668 9136 9148 15838 9508 11294 10444 14758 8584 9680 15440 8646 10828 15918 10588 10246 10786 10840 10448 14282 10828 6064 7390 2822 4140 5578 3766 7878 8240 6226 4478 7958 9380 3386 4334 15320 9474 4450 4682 12906 8538 5310 4380 5172 7428 5852 5650 3220 2364 7076 7036 4326 3700 3592 3428 13150 8434 14918 14634 5952 6262 9928 15650 12466 12186 12130 12598 14552 12068 12728 15436 11826 9672 11382 10862 17804 13536 14140 10062 15706 17174 11068 8990 16600 15378 11036 14778 15288 8936 15684 13668 12838 10832 10990 15738 16116 19512 12676 9262 9660 9314 10416 14106 10936 8288 11918 12036 16932 15358 8986 7148 0 13760 8550 8754 11940 11750 730 726 716 442 1596 2136 1102 888 654 754 8830 12064 3424 4190 5128 5050 3486 5222 3218 0 4334 3540 2300 2918 7468 5926 12000 11870 1874 1894 5708 3478 6028 7286 2920 3514 1894 11398 10236 6210 4902 4028 Niacinamide 1730 1658 4180 5320 1592 1280 2562 2240 1444 1108 1382 1736 260 322 3452 4546 5498 5420 5192 5206 6260 6574 6250 6416 7002 7078 5600 6448 3654 3236 5978 6560 2354 330 1054 520 1476 1854 1470 1622 678 2334 1982 1796 1182 1010 17602 16556 11592 14424 17754 13510 6282 6880 9886 0 8040 5670 7044 6876 8304 8970 9968 8590 7948 8814 2292 3630 3714 3206 1312 1912 1834 2080 2138 2854 2152 1928 2554 2556 4342 4530 3204 4238 3662 4076 2464 2690 1506 2574 1904 1796 2496 2370 2872 3066 5356 5316 1864 2178 2910 2118 2702 3392 1828 1958 3678 3382 2796 2548 1782 1816 1156 1226 2456 2260 5188 5354 2950 3166 8112 7448 3794 3398 2686 2510 2996 2892 238 448 102 378 702 818 176 300 222 498 3054 2932 1616 1904 2214 2984 2266 3066 1108 1210 1440 1772 1206 188 3120 3620 2592 2140 588 892 3160 2084 1468 394 1284 1202 980 0 1212 180 206 1224 Normetanephrine 1638 1672 2382 2630 2350 2418 974 988 3336 2906 2172 2884 4678 3906 2750 2326 2006 1910 2978 3108 2520 2126 3838 3732 2686 2652 2674 2510 1998 1954 2986 2290 2090 1864 1716 2066 0 0 1822 2490 3184 3386 7404 6918 1050 0 0 2208 2238 1834 5704 4538 1716 1916 2698 2770 3168 3226 1894 2200 3310 3226 1646 730 2152 2178 2944 3106 2456 3068 2422 2188 3350 3152 3078 2388 4038 3602 2352 3170 3714 3488 2988 3516 3258 3234 3962 4538 4994 5172 3606 3238 3926 3420 3302 4572 3870 4620 3094 2638 2114 3858 3062 3878 1340 0 3646 3838 5458 4348 2366 2652 3016 3212 3642 3222 4070 3736 3340 3204 2398 3096 4384 4040 3064 3172 4728 4652 482 280 564 600 1192 1272 304 370 570 592 3062 3708 1644 1724 3944 4200 2298 3514 750 1228 2256 1864 2194 2054 2410 2152 3126 2994 274 0 1368 1362 0 2110 1830 1998 724 1220 2920 2286 1194 480 Nutriacholic acid 49024 53744 61912 55628 41130 28836 14404 8012 7972 1998 2322 5374 5566 4788 6288 7030 9860 15210 15498 14786 16788 16012 23884 26376 19118 27710 11678 12720 6814 8870 10500 10294 4368 4288 4586 7116 8954 7252 11042 12596 9902 11334 6270 7280 7018 8580 10288 6798 11552 18100 18678 21546 15276 17738 12064 14970 17610 20732 20796 13950 11730 15832 6288 4540 3722 962 2228 0 7032 13696 14834 10936 12528 11748 9214 9084 7098 9036 15242 25568 15250 14230 34850 41440 55472 50472 44900 45444 40038 30936 43516 35030 22672 21098 12596 14082 26012 27922 23306 22102 35214 34776 27250 22108 34924 41334 16706 22926 15032 16366 12192 10678 8022 3802 4682 7396 6238 8348 7226 5780 8736 9864 10554 14800 12682 11110 16116 16792 3086 4294 2834 3570 5026 6396 10958 14696 14320 23158 13744 17240 23410 22096 20594 21484 23924 15712 19624 18182 14042 6180 4636 4560 10834 10332 12866 13606 11982 7316 4690 7050 11358 10946 12098 15254 11118 8562 4910 6150 8962 10366 o-Tyrosine 8110 8472 5800 8052 762 780 36876 37964 4172 0 1090 2140 39606 57066 326 5078 3456 168 456 1318 8052 9176 9268 8056 7142 9488 5502 208 452 6366 16192 14338 3010 3510 1082 1508 91578 91664 3122 3146 51120 52270 3170 2150 9796 10588 52768 50956 36642 30116 6768 7524 822 634 29536 24744 105914 99252 20664 23376 1358 1548 3016 2908 10346 14066 3670 3286 27480 25730 8388 10018 13600 14116 6164 6098 412 1922 5676 5136 5386 178 178 562 438 2210 9690 11986 284 578 7680 7492 6812 5936 3090 3612 2596 2982 14002 14002 162 9698 1170 186 1580 1258 7720 9360 5362 5612 374 3098 10700 7010 5700 5162 20290 18728 214 3282 44870 47056 6716 408 12490 11722 48046 46062 1214 884 1194 1544 4722 6068 5474 4548 896 838 7574 7668 1862 1654 1170 1412 1442 1496 10674 7974 11436 10098 2930 2166 460 124 40126 39524 292 776 3444 3568 146 434 732 836 6110 3812 5588 5568 12610 13466 Oxalacetic acid 0 0 0 0 4094 4506 0 2558 3480 2840 0 3574 0 4024 4470 4218 5914 4540 5670 0 6182 4994 0 5054 4914 6698 4956 5082 4236 0 4704 0 4640 4512 0 0 4278 0 0 3522 5186 0 4962 3550 3494 2870 6864 0 3592 4116 4608 0 3496 3424 3838 4618 5380 4162 3890 0 4678 4940 3404 3754 4128 3840 5090 0 5414 5512 0 4726 5474 5596 0 0 0 5712 4760 5196 5482 0 0 4840 0 4890 5130 3996 4968 4932 5130 5632 0 0 0 0 0 4584 0 5354 5330 5800 5160 0 6780 7104 0 5840 4206 5506 5718 0 0 4486 0 0 5036 0 5848 0 5044 5854 0 5050 5400 4558 5318 0 0 0 0 0 0 0 0 2160 0 0 0 0 0 2706 4090 0 0 4564 2586 3372 2994 4230 0 2700 4480 5552 6084 5356 0 0 3846 5208 4210 0 2892 2956 0 0 4926 4934 0 0 Oxypurinol 468 386 2858 3354 856 906 252 458 1066 554 1214 0 214 518 3024 2254 1164 1942 0 0 3214 3444 2554 3438 4516 4668 3254 3254 1694 1912 3264 3498 0 84 0 0 1716 1984 626 400 3700 5780 494 692 696 914 372 826 184 148 1398 1910 1032 888 1400 140 978 386 940 1034 990 1304 238 0 978 434 1098 1622 1704 1710 352 436 774 0 1614 308 1546 1238 1428 1540 3496 3320 1938 1442 2058 318 1756 1778 422 446 980 1392 1592 1466 1738 1634 0 2412 1898 1908 1488 1758 1816 616 1998 2252 1592 1204 1444 1486 1294 0 1108 1126 1716 1564 2798 2678 1384 1340 2940 3038 1352 1258 1612 980 1792 1898 0 110 0 0 224 268 212 322 118 0 802 358 844 716 1628 1868 2608 0 1688 1428 1358 1476 510 332 2320 1564 1656 1914 816 640 1254 506 440 438 0 1190 100 404 348 366 632 1132 Pantothenic acid 3804 0 7328 7694 6734 7438 2462 2692 3726 3368 4650 4938 3190 3622 7172 7942 6862 5452 6008 6042 5316 5650 11534 11382 8034 7870 8284 6808 7116 6836 5958 5690 4924 4676 998 830 10404 7386 3618 4150 7410 6598 4476 4744 3116 1898 9646 9822 6678 5302 11050 10308 3652 3622 6370 5444 19728 17962 9588 8394 4802 4112 2162 2456 3216 2730 6810 7678 4064 4010 4276 3994 4350 4184 3744 3488 6350 5674 3292 3650 9926 7154 6656 7200 5418 6072 11700 13530 5982 6728 6142 6496 4660 4552 7806 6028 9320 10056 6794 5710 6572 8014 6620 6790 5108 5006 6232 6550 5524 5902 4068 4456 3452 3236 5180 4494 6384 3868 6706 6092 7488 8132 5842 5656 4748 4506 4764 5020 570 654 146 532 1386 1114 1414 1496 654 676 7544 8078 3636 3162 3280 3200 3714 4048 1570 2166 2278 2786 3610 2232 9850 7616 4592 4746 2600 2366 6194 6656 2746 2766 2038 2158 948 1208 7270 6852 3528 3406 Paracetamol sulfate 12512 11706 0 0 448 0 9364 9372 4590 5204 714 500 46002 43148 0 0 0 108 0 0 0 0 0 0 606 674 0 0 0 0 0 0 1044 1510 918 670 16778 16092 9092 9306 39176 41198 1194 1444 17148 17098 19620 16692 28242 29344 1178 1064 0 310 25128 24350 26698 26736 14832 15274 360 230 724 882 2704 2776 2322 2244 0 0 0 572 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224 140 0 0 0 0 0 0 178 0 0 0 0 0 0 174 0 0 0 0 160 0 0 0 0 0 0 0 0 176 0 0 0 0 0 0 20304 21466 1820 1902 1510 1268 4082 3964 942 1082 3110 2430 5026 3658 0 0 1004 1204 262 356 2548 2654 12230 12966 666 664 0 0 13648 15168 0 152 340 0 62 0 0 0 11530 12580 1844 1762 25360 25202 Paraxanthine 72346 65908 100328 102550 2736 2802 46660 52928 2508 2460 19246 19756 9452 9386 187278 192280 132834 102844 8724 7964 258842 233538 75292 72460 178146 175794 88600 84690 192266 185472 303214 311322 90888 88370 18464 17058 36468 38196 14674 11008 106848 116710 28328 28148 56514 60012 101798 119940 202496 208852 42600 48994 16182 18606 55908 56166 4736 3712 16880 15812 24478 29012 83458 89782 2972 2792 98532 100308 94210 105800 108754 113592 153200 155420 157800 151222 53218 51494 128130 153328 179306 176024 4016 4414 233648 244530 145302 164332 144510 143700 145812 132914 162212 154966 94156 92890 61268 67004 253952 253900 252160 227182 22824 25498 32172 35110 251094 250348 105072 96350 103548 111660 311656 299178 156708 141578 407546 390188 89448 85358 191060 202924 2860 2520 374762 407288 33300 35632 2084 1570 4720 4254 964 556 872 818 2422 2828 109064 112838 42676 48600 280 224 18634 17792 67220 77466 12876 13656 12612 12460 15826 17926 60562 67916 3056 2758 113880 117196 1320 1154 3440 3182 0 326 13914 13702 54916 56960 PC(16:0/16:0) 0 0 0 0 0 700 952 1428 2240 2804 3530 3236 4002 3908 7206 5320 6060 4490 6632 6846 7486 4594 3214 4180 7262 5196 5756 3234 2878 3814 2106 3782 3564 4412 3974 3892 4340 4968 4852 4850 5450 5934 4598 4290 3152 5390 7708 9492 11788 8562 9056 8454 7756 3202 5914 3518 3438 3538 4002 4142 5834 7222 3866 4512 4506 3146 6010 4624 4260 2910 5226 7328 4116 5646 2826 4196 4576 6280 9640 5162 5802 5114 8250 5182 4144 3048 1244 416 552 504 702 684 0 2356 2598 4258 3014 2588 3846 2348 2620 2798 3970 4374 4204 3546 4884 0 3128 3158 3250 2082 0 3072 4258 4212 3810 4052 5676 6856 6976 6432 6610 3704 4036 2480 4568 5986 3534 3650 3090 3886 4544 8032 4454 4226 5184 3082 5136 5858 2018 2106 2534 1668 1432 924 2408 2376 2090 3436 3194 3366 4980 4808 11870 12900 11098 5442 5204 7250 2870 3880 4082 4336 5250 4232 2406 2456 4460 5996 PC(18:1(9Z)/18:1(9Z)) 0 186 166 234 338 360 402 1216 1978 2678 5620 9030 11470 12084 17434 19264 19976 16768 15254 13718 15908 17144 13004 12376 12976 12418 12154 13446 13022 13796 14082 11486 13216 16412 15114 13728 13026 14120 13982 12698 13680 12340 13592 15356 13346 11162 11362 11684 10212 14266 13376 11954 11816 12018 12558 12420 11286 9092 7398 6624 5878 7052 6302 6886 7364 6994 7146 7714 11858 13416 16694 16670 18732 19434 19126 14050 10798 12644 14512 17386 18268 16752 7622 10694 9702 7158 8994 7590 7134 4368 3062 2398 2330 2358 3142 5942 9592 11552 14408 15952 17080 15982 12290 11176 9964 11848 12964 12276 13528 14576 14412 14032 11944 11382 13262 11282 13590 17372 19956 21466 24504 19344 21644 18848 17764 16042 16972 16338 14898 15828 13954 13198 13226 12434 15554 13830 14214 13386 12162 12538 12472 9254 9476 6528 5230 3482 2798 2448 6100 6574 5584 5826 5672 7434 11440 14918 19088 26834 22220 21366 16072 13404 12668 13270 15006 13604 12170 10756 11928 11148 Phenylpropiolic acid 5880 5440 7608 7226 5372 5694 2664 3490 8270 8128 4694 4138 5290 3146 6618 4816 4236 4148 3112 6012 4708 4924 6342 5982 5972 6798 5766 6550 4754 4560 5050 5452 1004 3218 2590 2372 3862 3710 3300 4150 2648 3766 7582 6462 2428 2684 3136 5724 4562 2266 7134 7466 2888 3174 7466 1408 4560 4158 3536 4632 5672 5998 984 1944 2994 3128 4748 6696 8776 7818 5456 3238 4580 3664 6730 2974 6932 8190 6420 7666 7980 8462 7412 7748 6510 2034 6554 6762 3642 3442 5744 5212 4492 4754 7038 5640 6990 7224 6412 7148 5894 6224 6008 3700 2760 2674 6422 6350 7540 6770 5354 3776 6130 5242 5240 5478 5918 6334 6802 7162 4568 5296 4972 5704 4154 5428 4000 7528 632 1326 686 620 2266 1954 2300 2056 958 462 4436 3632 2752 2432 5986 5868 4848 3256 2474 2926 3158 4034 2610 2172 4512 4056 5244 5388 2088 2230 4118 2778 3780 2972 2096 3210 0 822 1994 654 2002 2436 Phosphoric acid 2496 2176 2544 1746 1182 1616 1310 1678 1848 2116 1572 2008 2652 2316 2700 2344 3200 3286 2556 2906 2442 2840 2634 3562 2306 2494 3000 3268 2268 2658 2376 2308 4058 3384 1194 1620 1150 1048 2060 1930 1202 816 1960 2336 1104 1366 1822 1720 1174 0 2462 2234 1246 0 1980 2038 2472 2512 1848 1162 2104 1746 976 2032 1036 1410 1800 1182 2554 2420 1844 2182 1604 1966 1856 2084 2134 1134 2128 0 2440 2366 2658 1940 1992 2268 2016 1340 1780 2008 2922 1652 1648 1852 1940 1814 2374 2004 1890 1484 2006 1672 1630 1762 1488 1524 1770 3278 2798 2546 1802 1832 1364 1124 2242 2958 2852 2178 2066 2452 2002 1250 3044 0 2522 2372 2026 1452 2024 582 842 0 1530 0 1358 758 1120 1080 1902 1962 1032 1520 1636 1030 0 2088 1352 0 0 1114 0 1618 2170 2244 1914 2102 1352 1448 0 1878 1390 1478 1080 0 1296 1856 2196 2186 2174 0 Pipecolic acid 1916 2360 2298 2934 3828 3870 3350 2316 2284 3034 4062 5138 2806 2482 1956 2206 2324 0 4248 4506 2406 2096 2258 2014 2104 2488 3072 3580 1332 1402 5444 5874 3836 3278 1148 1484 1774 1592 1460 1352 4214 3876 2734 2776 1596 1432 3828 2886 1868 2172 3504 3050 3568 2700 3910 6414 1632 1888 1378 1526 9444 9168 1694 1336 1450 1690 3634 2368 1968 622 3784 5914 4246 6044 0 6174 2976 2736 2136 2396 3440 2630 3462 4140 2776 3416 3420 3082 1864 1688 3082 2756 2436 2862 2298 2442 2742 2684 2050 3042 5058 4226 3014 4518 6398 7654 4242 4046 2968 2656 2632 3234 2566 2346 3106 2924 4264 4540 4826 3824 2652 2886 5202 4806 2716 2856 2788 2726 652 0 1218 854 1286 1262 1752 1426 970 812 2858 2982 1890 1806 3076 4396 2980 4376 1558 1404 1490 2556 1970 1510 6182 5966 5744 5376 1962 1624 4022 2962 3016 2362 1362 1512 1206 1266 2050 1990 0 1036 Propanal 29880 26918 30590 29282 31658 29566 35486 31688 31568 35924 35086 37012 37012 34426 39436 39838 36990 41212 41370 39014 38850 39922 39978 38788 40704 41330 43050 41904 42804 42238 43444 45478 44642 44070 45548 47600 46248 45174 47550 49696 47182 43766 45402 45136 49398 47770 44412 46590 46154 47396 48952 45752 46550 48258 45970 43946 49124 49002 43872 48014 46982 46256 46122 49542 48160 48090 43248 48946 51422 51622 46328 47890 46790 46058 48526 44946 47818 46238 47220 46758 48850 46032 44314 41700 43266 39412 42890 40736 40862 41260 40986 40254 44120 44964 48006 41914 45276 43072 44366 44046 45232 46048 45866 46018 45254 47024 53132 51678 47476 48920 52404 50378 49878 47098 50312 51102 49864 48754 48094 47452 45644 47608 46564 44106 46256 41628 37900 41684 43160 42972 43956 42620 49220 38512 42110 44858 55188 43870 43810 43100 43352 43502 43838 41074 42802 44784 42604 43782 40370 40608 39916 42554 43426 59826 40668 40768 44982 43374 41618 43770 43902 42952 44782 41652 42178 44600 41758 41428 42466 43956 Pyridoxal 5'-phosphate 1856 2438 3070 3248 2932 2556 2878 3408 4018 2872 3262 3024 2574 3410 2698 2510 3564 2824 3122 3308 2826 2866 2976 2830 2934 3144 2666 3650 2980 3336 2996 2346 2978 2358 3214 2988 3758 2852 2602 3732 3226 3450 3536 2674 3260 3516 3680 3218 3432 2860 3120 2846 2988 3374 2906 3342 4218 3788 3526 3760 3524 2902 4060 2854 3150 2664 3124 3146 3558 3086 3820 2962 3170 2702 3276 2876 3258 3176 3266 3418 3328 3124 3296 3308 2900 3478 2818 3050 3152 2890 3338 3514 2428 3612 2682 2828 3950 3116 3386 2810 3214 2770 2888 2710 2760 3182 2670 3422 2834 3096 3312 2714 2302 2860 2272 2610 2994 2480 2970 2330 2368 2278 2500 2588 2800 2298 2646 2838 2584 3684 2788 2666 2690 2938 2672 2912 2850 3094 3224 2880 2530 2546 2760 2350 3002 2638 2562 2700 2402 3082 2678 2502 2408 2488 2304 2428 2606 2642 2352 2046 2106 2092 2170 2676 2262 2270 2390 2464 2362 2888 Pyroglutamic acid 5794 5576 1392 1504 21038 20292 2066 2022 19262 20338 6068 6764 6808 6354 15518 15440 3764 4078 1648 976 4372 5702 2760 3188 11158 10520 3418 3366 5624 5024 18060 14768 5510 3816 480 624 6750 6362 11386 11290 18896 19398 5048 3958 2928 3274 7128 7422 0 21740 33206 34542 7748 4940 1280 1034 398472 377080 92646 97420 29244 28552 30374 29190 4208 5524 3296 2572 6464 6076 16704 19840 6958 7816 13102 14458 3448 3530 4026 3452 2302 2678 6960 6920 9390 10588 1738 1668 15432 18132 4584 4738 4652 3316 26710 24016 7944 7536 5470 5728 7376 7278 8462 6222 7690 7116 18786 17054 12150 13074 5660 5438 1466 2036 7820 5740 9050 8840 9700 10480 3692 3990 2450 2052 2372 2288 3350 3410 930 886 576 556 3688 3282 23066 23022 610 998 1750 2204 3878 3744 10664 9906 1458 980 5412 6580 7714 6094 12752 11320 3468 3894 6508 7692 862 1136 41070 42318 6008 6980 4048 2884 4014 3702 16580 15846 6134 6560 Quinaldic acid 0 0 0 0 0 0 0 0 5842 5746 5464 4156 5150 5894 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 0 0 0 0 3532 3684 0 0 5224 5156 5064 4538 4348 4234 0 0 0 0 2232 1840 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 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 0 374 0 3176 3018 0 0 344 358 0 0 0 0 0 0 3506 3460 0 0 0 0 0 0 0 0 0 0 1354 1206 0 0 0 0 4576 3710 0 0 0 0 0 0 Sepiapterin 5844 6270 7462 8072 6024 5684 248 0 6144 5824 8040 8386 7924 7986 12684 10692 6788 5894 6708 6634 8846 10094 9374 10004 17614 16174 10470 10690 9580 10640 6800 7298 7866 7304 0 540 7518 7494 9362 11192 6860 6190 3572 4336 18110 17522 102 0 832 836 0 0 664 640 288 0 84 0 344 0 0 324 0 424 0 438 2908 3582 7812 8108 4650 3874 7354 7770 6810 7198 6866 7448 2992 3490 4614 3544 3674 3884 5248 4240 4512 3292 4268 3972 3178 4076 6576 5250 4214 3680 5012 4720 3640 4616 4130 0 3650 3532 6046 5084 3072 3486 3614 3316 4206 4182 3272 3206 5506 5192 3526 2676 2424 1914 3422 3658 2740 2728 3090 2728 2800 3052 5060 4866 1766 1826 5398 5436 1870 2008 3526 2826 0 0 3712 3664 1794 2592 3850 4236 6560 6104 3908 5188 8094 7978 3000 2718 1606 1508 1560 1358 3236 2702 3950 5702 3402 3798 4690 4790 2924 1822 1814 2070 Serotonin 0 0 0 0 128 0 344 474 0 0 0 0 0 0 5004 880 0 0 0 0 5518 15618 350 382 8406 19762 4204 3370 17080 24978 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3158 4154 0 0 0 0 0 0 150 0 0 0 0 0 0 0 198 278 208 0 0 0 0 284 0 0 0 0 0 0 0 0 6424 10102 2276 2820 18468 6840 1400 1442 6406 3524 14118 15150 0 0 0 0 16198 17026 0 0 15510 15668 43914 17216 50310 47476 582 446 0 0 33722 33330 444 0 10790 0 8886 2900 0 0 26666 25932 13006 9364 4296 3546 0 0 29544 33160 336 208 0 140 0 216 0 0 0 198 0 0 0 0 0 0 0 0 0 0 0 116 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Sphingosine 8134 9042 4742 5076 8034 8160 3026 3366 5446 4344 3442 4252 5080 5916 3392 2980 2866 2660 2544 2854 3530 3372 5484 4354 3316 3110 5190 4434 3076 3282 3076 3018 5106 4586 3004 2678 4544 4872 3604 3688 4026 4082 3678 3264 1778 2708 6890 6322 4006 3920 5826 5304 4096 2914 4904 5592 4562 5536 3812 3810 7742 8930 2658 2244 2168 2090 4216 4476 3720 4040 4052 3498 2952 2984 3462 3028 3238 3660 4774 5622 4488 3832 5228 4744 5884 5548 6152 7392 6430 6306 5922 5000 5190 4610 5864 4306 5340 4900 3962 4124 3844 5070 3750 4456 3924 3742 2958 2900 3376 3746 3598 3180 2934 2992 2546 3066 3698 3838 4842 3826 3536 5608 4352 4210 0 3644 4182 4830 1718 1850 2030 1596 2586 2368 1970 2254 2624 2296 7152 7470 3434 3576 7518 8132 7534 7178 3488 2584 2536 2320 2434 2456 5382 7012 5734 5852 2538 2572 5940 4774 5200 5828 3478 3170 2468 2428 7350 6256 2830 2684 Succinic acid 240 0 2470 2944 680 588 0 0 0 182 0 0 0 0 2180 3228 490 2872 3960 3838 3182 3102 3670 3584 3974 4570 3870 4182 2890 2104 3448 3060 0 216 126 106 374 482 0 0 1148 942 180 0 386 346 624 240 208 180 374 234 364 404 1202 0 298 278 578 706 224 176 0 132 164 122 1206 1022 2004 1640 2242 1126 992 1128 1718 2206 626 1008 588 690 2144 1774 1722 2478 1808 2612 1478 1464 420 1044 1120 972 1566 1756 1362 1204 0 0 1642 1790 1528 1658 1382 1732 1012 1088 1598 1702 656 1514 1088 1290 896 882 1414 1132 2072 2230 1696 1618 2634 2704 1532 986 1156 1242 1412 1178 434 258 260 248 0 382 130 206 0 174 0 0 2706 2328 3894 4886 1270 1750 628 2556 1788 2198 582 0 2082 1652 1396 2130 1454 1314 2086 1552 706 340 0 2332 324 0 1352 1472 0 260 Succinylacetone 1882 1930 2152 1670 2090 1970 1994 1916 1812 772 794 1080 1122 1062 974 1376 1040 976 1624 744 856 1086 1308 1584 2018 1876 1226 940 1022 998 1784 1186 2958 1162 1794 1766 1280 1276 2196 1946 2806 2634 1384 780 1444 1402 1338 1530 2734 2434 2420 2674 2490 2524 3094 2830 2600 3304 3616 3428 2928 2664 2108 1360 1366 860 544 892 1608 1678 2066 976 672 648 566 758 560 1298 886 1272 1098 936 2970 3308 3378 3136 3618 3360 3536 2404 1918 2456 2240 2030 2506 1584 2408 1404 2136 1768 2590 2064 1656 1812 1732 2012 2058 1920 2266 1996 1544 1592 1874 834 660 748 1002 926 1460 1622 840 806 1564 1482 1306 1494 1336 2136 1670 1604 1866 1542 1448 1404 2282 2252 3800 4898 2570 2168 4154 5308 3108 3812 3492 3344 2870 3324 2882 1650 1050 972 1654 2544 2176 2444 2524 1852 878 1192 2260 2188 2676 2296 2328 1224 890 1106 2350 1396 Thyroxine 972 1430 1804 1484 3146 4014 360 680 1088 1206 1986 2478 1780 1912 2574 1720 1264 1252 1220 1400 1938 1404 2146 1684 1134 1638 2990 2678 2108 2118 2188 2642 1992 1634 568 656 3738 3890 1272 2524 1998 2394 1966 1588 492 412 2708 3270 1454 1076 1154 1328 1294 782 820 678 984 1492 852 1006 2644 2252 408 132 594 754 4162 3780 2612 2778 1316 1548 1848 2174 1616 2298 1100 1300 1898 2250 2928 2104 1964 2094 2104 2012 2886 2622 2156 2420 2368 2216 2224 1928 2020 1960 2638 2486 2458 2000 3200 2696 2114 2056 1504 1138 1242 354 1916 1622 1826 1160 2338 1914 1864 1632 2428 2324 2018 2106 1998 2596 2136 1788 1654 1450 1266 1528 0 0 0 0 774 294 254 198 286 208 2332 2106 648 616 1414 1562 1918 2042 380 550 530 348 360 318 4810 4616 1298 1418 0 0 2194 2514 2972 2856 460 740 1034 282 2774 2926 158 146 Trimethylamine 21384 20474 76388 78932 98666 92896 69842 59722 111938 125470 9948 9432 8526 9246 58160 48118 40676 46884 121788 111680 1122 1496 36144 36818 11760 14038 51188 42816 10630 10632 157022 138534 97042 81512 3154 2442 59104 56408 2298 3116 26390 28950 119438 120626 12626 11610 157848 171270 72874 68184 164602 171128 60384 63734 50888 52928 4416 5232 9962 9302 116978 109498 2660 2934 7338 7314 30430 28756 12178 12382 61956 62466 84608 87794 119380 130348 56066 55746 34852 31090 194130 217138 153102 144490 27930 20976 119292 128394 21792 19554 29104 30298 57328 48774 33452 36992 44680 47478 4740 5672 61218 56872 18028 16824 126440 143988 141002 144490 5568 7624 11604 11212 12538 12400 36330 33296 193192 183430 80168 73968 74092 86140 35370 37802 3142 3142 46994 42192 970 764 1706 1432 2154 2010 1258 1778 4634 5468 194640 202744 31184 31446 12102 11140 57120 47198 43008 38828 9650 9562 18770 20260 26546 26418 74404 77550 4260 4712 1848 2022 85980 84784 2576 2516 40300 38872 246 298 10940 10468 Urea 1364 1054 2154 1536 2144 1810 1752 756 1910 1626 1582 1786 2222 1572 1450 2422 1774 2282 2010 0 2190 2312 2456 2292 1914 2168 2500 1714 2284 2436 3452 2262 1892 2780 2324 2034 1828 2108 2228 2594 2296 2516 2644 2058 3082 2310 2194 2626 2314 2662 3062 3188 3114 3098 3122 2686 3522 3244 3904 4438 3424 4098 3386 3326 2820 2598 3088 2680 2826 2872 3740 3328 2722 2966 3248 3196 3736 2810 3182 2368 2600 2888 2406 2008 2552 2968 2822 2528 2640 2582 2686 3174 2980 2460 2102 2454 2484 2424 2794 2690 2152 1984 2832 3002 3246 3132 3076 2688 2770 2942 2848 3164 2872 3224 2638 3110 2752 2664 3190 2596 2668 2176 2340 2818 2552 2704 2934 2722 2496 2272 2162 2704 2482 1960 2104 2156 2618 2678 2288 2874 3096 2194 2938 2886 2430 2380 2548 2500 2054 2336 2264 2202 2934 2410 2568 2206 2168 2316 1848 2242 2014 2324 2604 2694 2832 2196 1902 1964 2134 2748 Ureidosuccinic acid 2148 1564 1276 1698 2218 2002 2578 2314 1642 1362 1864 1628 2630 2732 1990 1240 1752 1850 1376 1186 1690 2034 1942 2386 1934 1828 2570 2372 1752 1948 1940 1980 1438 1216 2504 3184 2064 2176 1896 2528 2934 3022 2136 2214 2750 2224 2154 1954 2682 1518 2936 2758 2424 2180 2148 1966 3028 2830 1810 2174 1778 1780 1998 2014 2292 1730 1716 1548 1930 1952 2286 1882 1840 2188 1970 2432 1846 2146 2624 3096 2440 2166 2308 3060 3330 3366 2172 2112 2058 1612 2672 1780 2954 2098 2172 1722 3212 2590 1878 1926 1202 992 1232 1088 1858 2162 2198 1842 2438 1808 2510 2472 2668 2404 2196 2054 1526 1396 1640 2076 1998 2468 1250 1338 1338 1384 1476 1552 1102 1182 928 1480 1320 1314 1162 1096 782 1596 1012 1294 1804 2204 1218 1632 1612 2008 1230 1672 1104 1304 798 964 1114 1420 1090 888 1326 1538 1436 1550 1422 1180 1590 1742 1704 1882 1296 1416 1376 1214 Uric acid 23234 38810 27492 60552 17770 19898 3564 5548 5916 8784 11218 5142 7840 6558 49734 20860 6552 14180 9066 0 19242 46234 22222 18256 18734 29090 44976 15650 16552 48762 28868 24978 4162 4978 17030 10890 6792 15616 15042 12430 16294 16674 9976 22344 10372 9172 10690 11300 11756 3372 36558 53670 23278 38746 14940 0 22922 31540 23014 26986 25250 0 7328 9330 7006 10594 10814 43996 25212 16494 13774 7760 0 10530 11820 5690 29726 46794 40174 35032 45520 42520 25466 30844 42910 8006 25780 67922 6394 6366 30314 78784 32820 44944 37590 39672 113656 97876 78170 24868 69818 48084 53548 8488 56440 30148 37940 71760 37140 22284 41144 13256 34652 31488 28576 22422 67738 64496 95366 22822 43962 52324 51106 44242 80844 78382 97272 42202 16314 3162 5808 5812 16858 16748 5596 21210 10126 12098 80828 35910 9854 10240 36018 10202 21482 5584 47070 11688 27410 23146 38548 56434 32376 41314 29408 7486 12610 15176 18948 26698 29412 43428 13390 6772 10614 14670 81090 100814 34862 27966 Uridine 1512 1704 1916 2158 2544 2772 3252 2838 2426 2302 3514 3368 3788 4438 2692 2370 2222 2570 2414 1978 3096 2818 3250 3890 3052 3712 5284 4116 3900 3002 3360 3188 2562 2886 4722 5512 4154 4732 3472 5938 6902 5764 4858 4086 4518 3862 4138 4196 4112 2774 5036 5724 6010 4258 3282 3930 6098 6822 3656 3848 4328 3094 4252 3736 5006 3786 3176 3832 3362 3880 4686 4470 4456 4888 5314 5052 3624 4864 5882 6736 4462 5204 4504 5318 8370 8870 4260 3582 3658 4536 5786 4324 6842 5684 4774 3878 7388 8734 4526 4616 2744 2292 2842 2656 4486 4978 5824 5716 3974 3104 6144 5710 7160 5854 4776 5392 3176 3752 4038 3780 4280 3678 3140 2958 2290 2916 3122 3856 2146 2972 2574 1984 2986 2672 3208 2530 2450 2860 2836 3084 5226 4972 4556 3902 2912 3988 2818 2622 2748 2744 1708 2100 2804 2962 2480 2376 3190 3832 4724 3764 3164 3046 3542 3348 5524 4994 3312 2438 2976 3090 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name RT [min] m/z meas. M meas. Ions MS/MS Molecular Formula Annotations AQ 1,3-Dimethyluric acid 7.24 197.06706 196.05978 [M+H]+ TRUE C7H8N4O3 Analyte List - Metabolite 2120 1-Methyladenosine 3.68 282.12012 281.11285 [M+H]+ TRUE C11H15N5O4 Analyte List - Metabolite 2110 2,5-Furandicarboxylic acid 1.59 157.01736 156.01009 [M+H]+ TRUE C6H4O5 Analyte List - Metabolite 1120 2-Pyrrolidinone 19.35 86.06019 85.05291 [M+H]+ TRUE C4H7NO Analyte List - Metabolite 2120 3,4,5-Trimethoxycinnamic acid 9.58 239.09153 238.08426 [M+H]+, [M-H2O+H]+ TRUE C12H14O5 Analyte List - Metabolite 2120 3,5-Dimethoxyphenol 9.65 155.07039 154.06312 [M+H]+ TRUE C8H10O3 Analyte List - Metabolite 2120 3-Indolepropionic acid 11.48 190.08648 189.07921 [M+H]+ TRUE C11H11NO2 Analyte List - Metabolite 2110 3-Methylindole 7.39 132.08088 131.0736 [M+H]+ TRUE C9H9N Analyte List - Metabolite 2120 3-Methylxanthine 6.39 167.05632 166.04904 [M+H]+ TRUE C6H6N4O2 Analyte List - Metabolite 2120 4-Aminophenol 7.33 110.06001 109.05273 [M+H]+ TRUE C6H7NO Analyte List - Metabolite 2120 5-Hydroxy-L-tryptophan 6.78 221.0921 220.08482 [M+H]+ TRUE C11H12N2O3 Analyte List - Metabolite 2110 5-Hydroxyindoleacetic acid 6.52 192.06563 191.05842 [M+H]+, [M-H2O+H]+ TRUE C10H9NO3 Analyte List - Metabolite 2120 9-Methyluric acid 6.4 183.0514 182.04412 [M+H]+ TRUE C6H6N4O3 Analyte List - Metabolite 2120 Acetaminophen 7.33 152.07062 151.06337 [M+H]+, [M+Na]+ TRUE C8H9NO2 Analyte List - Metabolite 2120 Acetaminophen glucuronide 6.51 328.10331 327.09436 [M+H]+, [M+K]+ TRUE C14H17NO8 Analyte List - Metabolite 2120 Acetic acid 1.55 61.0288 60.02152 [M+H]+ TRUE C2H4O2 Analyte List - Metabolite 2020 Acetone 22.13 59.04922 58.04194 [M+H]+ TRUE C3H6O Analyte List - Metabolite 2020 Adenosine monophosphate 3.51 348.071 347.06372 [M+H]+ TRUE C10H14N5O7P Analyte List - Metabolite 2110 Allantoin 1.56 159.05029 158.04301 [M+H]+ TRUE C4H6N4O3 Analyte List - Metabolite 2000 Alpha-ketoisovaleric acid 7.39 117.05733 116.05005 [M+H]+ TRUE C5H8O3 Analyte List - Metabolite 1100 Alpha-N-phenylacetyl-L-glutamine 8.44 265.11847 264.11125 [M+H]+, [M-H2O+H]+ TRUE C13H16N2O4 Analyte List - Metabolite 2120 Aniline 6.54 94.0653 93.05802 [M+H]+ TRUE C6H7N Analyte List - Metabolite 2120 Aspartame 7.84 295.12904 294.12176 [M+H]+ TRUE C14H18N2O5 Analyte List - Metabolite 2120 Azelaic acid 18.53 189.11234 188.10506 [M+H]+ TRUE C9H16O4 Analyte List - Metabolite 2120 Benzaldehyde 6.57 107.04905 106.04177 [M+H]+ TRUE C7H6O Analyte List - Metabolite 2020 Benzocaine 7.84 166.08641 165.07913 [M+H]+ TRUE C9H11NO2 Analyte List - Metabolite 2100 Benzoic acid 4.51 123.04403 122.03675 [M+H]+ TRUE C7H6O2 Analyte List - Metabolite 2120 Cadaverine 18.54 103.12306 102.11579 [M+H]+ TRUE C5H14N2 Analyte List - Metabolite 2120 Caffeine 8.13 195.08772 194.08063 [M+H]+, [M+Na]+ TRUE C8H10N4O2 Analyte List - Metabolite 2110 Chlorpheniramine 16 275.13445 274.12718 [M+H]+ TRUE C16H19ClN2 Analyte List - Metabolite 1100 Cinnamic acid 6.57 149.05973 148.05246 [M+H]+ TRUE C9H8O2 Analyte List - Metabolite 2120 Cis-Aconitic acid 1.58 175.02724 174.01997 [M+H]+ TRUE C6H6O6 Analyte List - Metabolite 1100 Cortisol 11.16 363.21765 362.21037 [M+H]+ TRUE C21H30O5 Analyte List - Metabolite 2110 Creatine 2.77 114.06626 131.06948 [M-H2O+H]+, [M+H]+ TRUE C4H9N3O2 Analyte List - Metabolite 2100 Cytosine 3.47 112.05063 111.04336 [M+H]+ TRUE C4H5N3O Analyte List - Metabolite 2110 Deoxycholic acid glycine conjugate 13.5 450.32297 449.31553 [M+H]+, [M+Na]+ TRUE C26H43NO5 Analyte List - Metabolite 2120 DL-2-aminooctanoic acid 8.24 160.13346 159.12618 [M+H]+ TRUE C8H17NO2 Analyte List - Metabolite 2120 Elaidic acid 19.39 283.26357 282.25615 [M+H]+, [M-H2O+H]+ TRUE C18H34O2 Analyte List - Metabolite 2010 Ethanolamine 15.3 62.06015 61.05287 [M+H]+ TRUE C2H7NO Analyte List - Metabolite 2100 Glucosamine 6.9 180.08806 179.08079 [M+H]+ TRUE C6H13NO5 Analyte List - Metabolite 2110 Glycerophosphocholine 3.15 258.11031 257.10303 [M+H]+ TRUE C8H20NO6P Analyte List - Metabolite 2110 Glycine 3.37 76.03937 75.03209 [M+H]+ TRUE C2H5NO2 Analyte List - Metabolite 2120 Glycocholic acid 12.13 466.31826 465.31087 [M+H]+, [M-H2O+H]+ TRUE C26H43NO6 Analyte List - Metabolite 2110 Guanidine 1.54 60.05282 59.04554 [M+H]+ TRUE CH5N3 Analyte List - Metabolite 1000 Hippuric acid 8.53 202.04765 179.05846 [M+Na]+, [M+H]+ TRUE C9H9NO3 Analyte List - Metabolite 2110 Homoveratric acid 11.16 197.08095 196.07367 [M+H]+ TRUE C10H12O4 Analyte List - Metabolite 2110 Hypoxanthine 6.19 137.0457 136.03843 [M+H]+ TRUE C5H4N4O Analyte List - Metabolite 2120 Indole 7.39 118.06509 117.05781 [M+H]+ TRUE C8H7N Analyte List - Metabolite 2120 Indoleacetic acid 10.62 176.07078 175.0635 [M+H]+ TRUE C10H9NO2 Analyte List - Metabolite 2120 Indolelactic acid 9.83 206.08139 205.07411 [M+H]+ TRUE C11H11NO3 Analyte List - Metabolite 2120 Inosinic acid 3.66 349.05551 348.04823 [M+H]+ TRUE C10H13N4O8P Analyte List - Metabolite 2100 Isobutyric acid 11.81 89.05981 88.05254 [M+H]+ TRUE C4H8O2 Analyte List - Metabolite 2120 Isovalerylcarnitine 7.78 246.17011 245.16283 [M+H]+ TRUE C12H23NO4 Analyte List - Metabolite 2120 Kynurenic acid 8.03 190.05023 189.04296 [M+H]+ TRUE C10H7NO3 Analyte List - Metabolite 2020 L-Acetylcarnitine 3.43 204.12318 203.1159 [M+H]+ TRUE C9H17NO4 Analyte List - Metabolite 2120 L-Arginine 1.71 175.11881 174.11154 [M+H]+ TRUE C6H14N4O2 Analyte List - Metabolite 2110 L-Carnitine 2.7 162.11254 161.10526 [M+H]+ TRUE C7H15NO3 Analyte List - Metabolite 2120 L-Glutamine 8.44 129.06587 146.06925 [M-H2O+H]+, [M+H]+ TRUE C5H10N2O3 Analyte List - Metabolite 2100 L-Histidine 1.67 156.07694 155.06966 [M+H]+ TRUE C6H9N3O2 Analyte List - Metabolite 2100 L-Kynurenine 6.52 209.09224 208.08497 [M+H]+ TRUE C10H12N2O3 Analyte List - Metabolite 2120 L-Methionine 3.48 150.05842 149.05114 [M+H]+ TRUE C5H11NO2S Analyte List - Metabolite 2110 L-Norleucine 4.49 132.10193 131.09466 [M+H]+ TRUE C6H13NO2 Analyte List - Metabolite 2120 L-Phenylalanine 6.56 166.08624 165.07896 [M+H]+ TRUE C9H11NO2 Analyte List - Metabolite 2110 L-Proline 3.17 116.0707 115.06343 [M+H]+ TRUE C5H9NO2 Analyte List - Metabolite 2120 L-Tryptophan 7.39 205.09723 204.08995 [M+H]+ TRUE C11H12N2O2 Analyte List - Metabolite 2120 L-Valine 2.79 118.08634 117.07907 [M+H]+ TRUE C5H11NO2 Analyte List - Metabolite 2120 m-Coumaric acid 4.48 165.05465 164.04737 [M+H]+ TRUE C9H8O3 Analyte List - Metabolite 2120 N-Acetylputrescine 19.78 131.11792 130.11065 [M+H]+ TRUE C6H14N2O Analyte List - Metabolite 2120 N-Acetylserotonin 8.44 219.11263 218.10535 [M+H]+ TRUE C12H14N2O2 Analyte List - Metabolite 2110 N-Methylhydantoin 7.39 115.05424 114.04697 [M+H]+ TRUE C4H6N2O2 Analyte List - Metabolite 1110 Niacinamide 3.62 123.05533 122.04805 [M+H]+ TRUE C6H6N2O Analyte List - Metabolite 2120 Normetanephrine 2.41 184.09458 183.0873 [M+H]+ TRUE C9H13NO3 Analyte List - Metabolite 1100 Nutriacholic acid 21.1 413.26775 390.27849 [M+Na]+, [M+H]+ TRUE C24H38O4 Analyte List - Metabolite 2120 o-Tyrosine 6.98 182.08085 181.07358 [M+H]+ TRUE C9H11NO3 Analyte List - Metabolite 2120 Oxalacetic acid 1.59 67.01239 132.01022 [M+H+H]2+ TRUE C4H4O5 Analyte List - Metabolite 1120 Oxypurinol 4.41 153.04079 152.03352 [M+H]+ TRUE C5H4N4O2 Analyte List - Metabolite 2110 Pantothenic acid 6.94 220.11813 219.11085 [M+H]+ TRUE C9H17NO5 Analyte List - Metabolite 2020 Paracetamol sulfate 7.46 232.02754 231.02026 [M+H]+ TRUE C8H9NO5S Analyte List - Metabolite 2020 Paraxanthine 7.44 181.07207 180.0648 [M+H]+ TRUE C7H8N4O2 Analyte List - Metabolite 2120 PC(16:0/16:0) 19.7 734.57186 733.56458 [M+H]+ TRUE C40H80NO8P Analyte List - Metabolite 1000 PC(18:1(9Z)/18:1(9Z)) 13.28 786.60306 785.59578 [M+H]+ TRUE C44H84NO8P Analyte List - Metabolite 1010 Phenylpropiolic acid 4.49 147.04417 146.0369 [M+H]+ TRUE C9H6O2 Analyte List - Metabolite 2110 Phosphoric acid 3.35 98.98295 97.97568 [M+H]+ TRUE H3O4P Analyte List - Metabolite 2100 Pipecolic acid 3.38 130.08634 129.07906 [M+H]+ TRUE C6H11NO2 Analyte List - Metabolite 2120 Propanal 12.8 59.04918 58.04191 [M+H]+ TRUE C3H6O Analyte List - Metabolite 2120 Pyridoxal 5'-phosphate 0.4 248.03421 247.02694 [M+H]+ TRUE C8H10NO6P Analyte List - Metabolite 1120 Pyroglutamic acid 8.44 130.04989 129.04261 [M+H]+ TRUE C5H7NO3 Analyte List - Metabolite 2120 Quinaldic acid 11.26 174.05511 173.04784 [M+H]+ TRUE C10H7NO2 Analyte List - Metabolite 2110 Sepiapterin 10.15 238.08988 237.0826 [M+H]+ TRUE C9H11N5O3 Analyte List - Metabolite 1110 Serotonin 4.47 177.10243 176.09515 [M+H]+ TRUE C10H12N2O Analyte List - Metabolite 2120 Sphingosine 18.86 300.2903 299.28302 [M+H]+ TRUE C18H37NO2 Analyte List - Metabolite 2110 Succinic acid 3.77 119.03523 118.02795 [M+H]+ TRUE C4H6O4 Analyte List - Metabolite 2100 Succinylacetone 20.21 159.06513 158.05785 [M+H]+ TRUE C7H10O4 Analyte List - Metabolite 2020 Thyroxine 11.63 777.6969 776.68963 [M+H]+ TRUE C15H11I4NO4 Analyte List - Metabolite 1110 Trimethylamine 7.93 60.08087 59.0736 [M+H]+ TRUE C3H9N Analyte List - Metabolite 2120 Urea 16.86 61.03887 60.03159 [M+H]+ TRUE CH4N2O Analyte List - Metabolite 2020 Ureidosuccinic acid 14.25 177.05479 176.04751 [M+H]+ TRUE C5H8N2O5 Analyte List - Metabolite 1110 Uric acid 3.94 169.03556 168.02829 [M+H]+ TRUE C5H4N4O3 Analyte List - Metabolite 2020 Uridine 14.25 245.07869 244.07141 [M+H]+ TRUE C9H12N2O6 Analyte List - Metabolite 2010 METABOLITES_END #END