#METABOLOMICS WORKBENCH SIMR_Core_Facility_20250402_032651 DATATRACK_ID:5812 STUDY_ID:ST003853 ANALYSIS_ID:AN006331 PROJECT_ID:PR002410 VERSION 1 CREATED_ON April 8, 2025, 10:15 pm #PROJECT PR:PROJECT_TITLE Exploring Metabolomic Profiles in Vitamin D Deficient and Obese Individuals PR:PROJECT_TYPE LC-MS/MS PR:PROJECT_SUMMARY Cardiovascular diseases (CVDs) continue to pose a significant global health PR:PROJECT_SUMMARY challenge, with vitamin D (Vit D) deficiency and obesity emerging as prominent PR:PROJECT_SUMMARY risk factors. Arterial stiffness is recognized as a pivotal predictor and an PR:PROJECT_SUMMARY independent risk element for CVDs. This study explores the metabolomic profiling PR:PROJECT_SUMMARY of blood samples obtained from individuals afflicted with early arterial PR:PROJECT_SUMMARY stiffness along with Vit D deficiency and obesity, compared with a healthy PR:PROJECT_SUMMARY control group with normal Vit D and non-obese individuals. The study comprised PR:PROJECT_SUMMARY nine participants with Vit D deficiency (Vit D level of 20 ng/ml or lower), and PR:PROJECT_SUMMARY obese participants (BMI ≥ 30), along with eleven control participants (with PR:PROJECT_SUMMARY Vit D levels above 20 ng/ml and normal BMI). Eleven metabolites exhibited PR:PROJECT_SUMMARY statistically significant differences in patients with Vit D deficiency and PR:PROJECT_SUMMARY obesity. Of these, eight metabolites demonstrated increased levels (FC > 2, p < PR:PROJECT_SUMMARY 0.05), including Nutriacholic acid, N-Acetylputrescine, Succinylacetone, PR:PROJECT_SUMMARY Adenosine monophosphate, Elaidic acid, Niacinamide, DUMP, and 2-Pyrrolidinone, PR:PROJECT_SUMMARY while three metabolites exhibited decreased expression: PC (18:1(9Z)/18:1(9Z)), PR:PROJECT_SUMMARY Trimethylamine, and Imidazole. The enrichment analysis revealed that top PR:PROJECT_SUMMARY metabolic pathways predicted to be altered in the context of dysfunctional PR:PROJECT_SUMMARY enzymes, encompassing processes such as nicotinamide acid uptake, fatty-acyl-CoA PR:PROJECT_SUMMARY synthase (n-C18:0CoA), and extracellular NADP nucleosidase, among others. The PR:PROJECT_SUMMARY ROC analysis showed that the blood metabolite concentrations can reliably PR:PROJECT_SUMMARY differentiate with acceptable accuracy (AUC >0.8, p<0.05) between individuals at PR:PROJECT_SUMMARY risk of arterial stiffness with Vit D deficiency and obesity from healthy PR:PROJECT_SUMMARY controls showing the highest discriminator effect for DUMP and Niacinamide with PR:PROJECT_SUMMARY AUC > 0.9 and p<0.00005. A combination metabolites model calculated with the PR:PROJECT_SUMMARY linear SVM model achieved the highest performance of AUC=0.996 (95% CI: 0.97-1) PR:PROJECT_SUMMARY and a predictive accuracy of 94.5% with the combination of seven metabolites. PR:PROJECT_SUMMARY Integration of metabolomics and previous transcriptomics data identifies among PR:PROJECT_SUMMARY the Vit D deficient and obese group disturbances in metabolic and regulatory PR:PROJECT_SUMMARY pathways potentially related to vascular health such as inositol phosphate PR:PROJECT_SUMMARY metabolism. The average PWV value relative to the participant's age as PR:PROJECT_SUMMARY previously reported was 19.4 ± 4.7 m/s in the group with both Vit D deficiency PR:PROJECT_SUMMARY and obesity, compared to 14.7 ± 2.1 m/s in the healthy control group (p < PR:PROJECT_SUMMARY 0.05), indicating increased arterial stiffness. PR:INSTITUTE Sharjah Institute for Medical Research PR:DEPARTMENT Research institute of medical and health science PR:LABORATORY Biomarker Discovery Group PR:LAST_NAME Facility PR:FIRST_NAME Core PR:ADDRESS M32, SIMR, College of Pharmacy, Health Sciences, University of Sharjah, Sharjah, PR:ADDRESS UAE, Sharjah, 000, United Arab Emirates PR:EMAIL tims-tof@sharjah.ac.ae PR:PHONE +971 6 5057656 #STUDY ST:STUDY_TITLE Exploring Metabolomic Profiles in Vitamin D Deficient and Obese Individuals ST:STUDY_TYPE LC/MS/MS ST:STUDY_SUMMARY Cardiovascular diseases (CVDs) continue to pose a significant global health ST:STUDY_SUMMARY challenge, with vitamin D (Vit D) deficiency and obesity emerging as prominent ST:STUDY_SUMMARY risk factors. Arterial stiffness is recognized as a pivotal predictor and an ST:STUDY_SUMMARY independent risk element for CVDs. This study explores the metabolomic profiling ST:STUDY_SUMMARY of blood samples obtained from individuals afflicted with early arterial ST:STUDY_SUMMARY stiffness along with Vit D deficiency and obesity, compared with a healthy ST:STUDY_SUMMARY control group with normal Vit D and non-obese individuals. The study comprised ST:STUDY_SUMMARY nine participants with Vit D deficiency (Vit D level of 20 ng/ml or lower), and ST:STUDY_SUMMARY obese participants (BMI ≥ 30), along with eleven control participants (with ST:STUDY_SUMMARY Vit D levels above 20 ng/ml and normal BMI). Eleven metabolites exhibited ST:STUDY_SUMMARY statistically significant differences in patients with Vit D deficiency and ST:STUDY_SUMMARY obesity. Of these, eight metabolites demonstrated increased levels (FC > 2, p < ST:STUDY_SUMMARY 0.05), including Nutriacholic acid, N-Acetylputrescine, Succinylacetone, ST:STUDY_SUMMARY Adenosine monophosphate, Elaidic acid, Niacinamide, DUMP, and 2-Pyrrolidinone, ST:STUDY_SUMMARY while three metabolites exhibited decreased expression: PC (18:1(9Z)/18:1(9Z)), ST:STUDY_SUMMARY Trimethylamine, and Imidazole. The enrichment analysis revealed that top ST:STUDY_SUMMARY metabolic pathways predicted to be altered in the context of dysfunctional ST:STUDY_SUMMARY enzymes, encompassing processes such as nicotinamide acid uptake, fatty-acyl-CoA ST:STUDY_SUMMARY synthase (n-C18:0CoA), and extracellular NADP nucleosidase, among others. The ST:STUDY_SUMMARY ROC analysis showed that the blood metabolite concentrations can reliably ST:STUDY_SUMMARY differentiate with acceptable accuracy (AUC >0.8, p<0.05) between individuals at ST:STUDY_SUMMARY risk of arterial stiffness with Vit D deficiency and obesity from healthy ST:STUDY_SUMMARY controls showing the highest discriminator effect for DUMP and Niacinamide with ST:STUDY_SUMMARY AUC > 0.9 and p<0.00005. A combination metabolites model calculated with the ST:STUDY_SUMMARY linear SVM model achieved the highest performance of AUC=0.996 (95% CI: 0.97-1) ST:STUDY_SUMMARY and a predictive accuracy of 94.5% with the combination of seven metabolites. ST:STUDY_SUMMARY Integration of metabolomics and previous transcriptomics data identifies among ST:STUDY_SUMMARY the Vit D deficient and obese group disturbances in metabolic and regulatory ST:STUDY_SUMMARY pathways potentially related to vascular health such as inositol phosphate ST:STUDY_SUMMARY metabolism. The average PWV value relative to the participant's age as ST:STUDY_SUMMARY previously reported was 19.4 ± 4.7 m/s in the group with both Vit D deficiency ST:STUDY_SUMMARY and obesity, compared to 14.7 ± 2.1 m/s in the healthy control group (p < ST:STUDY_SUMMARY 0.05), indicating increased arterial stiffness. ST:INSTITUTE Sharjah Institute for Medical Research ST:DEPARTMENT Research institute of medical and health science ST:LABORATORY Biomarker Discovery Group ST:LAST_NAME Facility ST:FIRST_NAME Core ST:ADDRESS M32, SIMR, College of Pharmacy, Health Sciences, University of Sharjah, Sharjah, ST:ADDRESS UAE, Sharjah, 000, United Arab Emirates ST:EMAIL tims-tof@sharjah.ac.ae ST:PHONE +971 6 5057656 #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 - Plasma10-01_59_1_2196 Treatment:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Plasma10-01_59_1_2196.d SUBJECT_SAMPLE_FACTORS - Plasma10-02_59_1_2197 Treatment:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Plasma10-02_59_1_2197.d SUBJECT_SAMPLE_FACTORS - Plasma12-01_61_1_2200 Treatment:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Plasma12-01_61_1_2200.d SUBJECT_SAMPLE_FACTORS - Plasma12-02_61_1_2201 Treatment:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Plasma12-02_61_1_2201.d SUBJECT_SAMPLE_FACTORS - Plasma13-01_62_1_2202 Treatment:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Plasma13-01_62_1_2202.d SUBJECT_SAMPLE_FACTORS - Plasma13-02_62_1_2203 Treatment:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Plasma13-02_62_1_2203.d SUBJECT_SAMPLE_FACTORS - Plasma14-01_63_1_2204 Treatment:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Plasma14-01_63_1_2204.d SUBJECT_SAMPLE_FACTORS - Plasma14-02_63_1_2205 Treatment:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Plasma14-02_63_1_2205.d SUBJECT_SAMPLE_FACTORS - Plasma15-01_64_1_2206 Treatment:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Plasma15-01_64_1_2206.d SUBJECT_SAMPLE_FACTORS - Plasma15-02_64_1_2207 Treatment:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Plasma15-02_64_1_2207.d SUBJECT_SAMPLE_FACTORS - Plasma17-01_66_1_2210 Treatment:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Plasma17-01_66_1_2210.d SUBJECT_SAMPLE_FACTORS - Plasma17-02_66_1_2211 Treatment:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Plasma17-02_66_1_2211.d SUBJECT_SAMPLE_FACTORS - Plasma18-01_67_1_2212 Treatment:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Plasma18-01_67_1_2212.d SUBJECT_SAMPLE_FACTORS - Plasma18-02_67_1_2213 Treatment:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Plasma18-02_67_1_2213.d SUBJECT_SAMPLE_FACTORS - Plasma20-01_69_1_2216 Treatment:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Plasma20-01_69_1_2216.d SUBJECT_SAMPLE_FACTORS - Plasma20-02_69_1_2217 Treatment:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Plasma20-02_69_1_2217.d SUBJECT_SAMPLE_FACTORS - Plasma22-01_71_1_2220 Treatment:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Plasma22-01_71_1_2220.d SUBJECT_SAMPLE_FACTORS - Plasma22-02_71_1_2221 Treatment:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Plasma22-02_71_1_2221.d SUBJECT_SAMPLE_FACTORS - Plasma23-01_72_1_2222 Treatment:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Plasma23-01_72_1_2222.d SUBJECT_SAMPLE_FACTORS - Plasma23-02_72_1_2223 Treatment:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Plasma23-02_72_1_2223.d SUBJECT_SAMPLE_FACTORS - Plasma24-01_73_1_2224 Treatment:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Plasma24-01_73_1_2224.d SUBJECT_SAMPLE_FACTORS - Plasma24-02_73_1_2225 Treatment:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Plasma24-02_73_1_2225.d SUBJECT_SAMPLE_FACTORS - Plasma01-01_50_1_2178 Treatment:Vit D. Def.+ Obese | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Plasma01-01_50_1_2178.d SUBJECT_SAMPLE_FACTORS - Plasma01-02_50_1_2179 Treatment:Vit D. Def.+ Obese | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Plasma01-02_50_1_2179.d SUBJECT_SAMPLE_FACTORS - Plasma02-01_51_1_2180 Treatment:Vit D. Def.+ Obese | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Plasma02-01_51_1_2180.d SUBJECT_SAMPLE_FACTORS - Plasma02-02_51_1_2181 Treatment:Vit D. Def.+ Obese | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Plasma02-02_51_1_2181.d SUBJECT_SAMPLE_FACTORS - Plasma04-01_53_1_2184 Treatment:Vit D. Def.+ Obese | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Plasma04-01_53_1_2184.d SUBJECT_SAMPLE_FACTORS - Plasma04-02_53_1_2185 Treatment:Vit D. Def.+ Obese | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Plasma04-02_53_1_2185.d SUBJECT_SAMPLE_FACTORS - Plasma06-01_55_1_2188 Treatment:Vit D. Def.+ Obese | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Plasma06-01_55_1_2188.d SUBJECT_SAMPLE_FACTORS - Plasma06-02_55_1_2189 Treatment:Vit D. Def.+ Obese | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Plasma06-02_55_1_2189.d SUBJECT_SAMPLE_FACTORS - Plasma08-01_57_1_2192 Treatment:Vit D. Def.+ Obese | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Plasma08-01_57_1_2192.d SUBJECT_SAMPLE_FACTORS - Plasma08-02_57_1_2193 Treatment:Vit D. Def.+ Obese | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Plasma08-02_57_1_2193.d SUBJECT_SAMPLE_FACTORS - Plasma11-01_60_1_2198 Treatment:Vit D. Def.+ Obese | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Plasma11-01_60_1_2198.d SUBJECT_SAMPLE_FACTORS - Plasma11-02_60_1_2199 Treatment:Vit D. Def.+ Obese | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Plasma11-02_60_1_2199.d SUBJECT_SAMPLE_FACTORS - Plasma16-01_65_1_2208 Treatment:Vit D. Def.+ Obese | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Plasma16-01_65_1_2208.d SUBJECT_SAMPLE_FACTORS - Plasma16-02_65_1_2209 Treatment:Vit D. Def.+ Obese | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Plasma16-02_65_1_2209.d SUBJECT_SAMPLE_FACTORS - Plasma21-01_70_1_2218 Treatment:Vit D. Def.+ Obese | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Plasma21-01_70_1_2218.d SUBJECT_SAMPLE_FACTORS - Plasma21-02_70_1_2219 Treatment:Vit D. Def.+ Obese | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Plasma21-02_70_1_2219.d SUBJECT_SAMPLE_FACTORS - Plasma25-01_74_1_2226 Treatment:Vit D. Def.+ Obese | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Plasma25-01_74_1_2226.d SUBJECT_SAMPLE_FACTORS - Plasma25-02_74_1_2227 Treatment:Vit D. Def.+ Obese | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Plasma25-02_74_1_2227.d #COLLECTION CO:COLLECTION_SUMMARY The study comprised nine participants with Vit D deficiency (Vit D level of 20 CO:COLLECTION_SUMMARY ng/ml or lower), and obese participants (BMI ≥ 30), along with eleven control CO:COLLECTION_SUMMARY participants (with Vit D levels above 20 ng/ml and normal BMI). Blood Samples CO:COLLECTION_SUMMARY were centrifuged for 5 minutes at 5000 rpm at 4°C then the plasma was taken and CO:COLLECTION_SUMMARY frozen at -80°C until further analysis. CO:SAMPLE_TYPE Blood (plasma) CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY No treatment was given. The study comprised nine participants with Vit D TR:TREATMENT_SUMMARY deficiency (Vit D level of 20 ng/ml or lower), and obese participants (BMI ≥ TR:TREATMENT_SUMMARY 30), along with eleven control participants (with Vit D levels above 20 ng/ml TR:TREATMENT_SUMMARY and normal BMI). Blood Samples were centrifuged for 5 minutes at 5000 rpm at TR:TREATMENT_SUMMARY 4°C then the plasma was taken and frozen at -80°C until further analysis #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Plasma samples were divided into Eppendorf of 100 μL each, 300 μL of methanol SP:SAMPLEPREP_SUMMARY ((≥99.9 %, LCMS CHROMASOLV) was added, followed by vortex and incubation at SP:SAMPLEPREP_SUMMARY −20 ◦C for 2 h. Next, the samples were vortexed and then centrifuged at SP:SAMPLEPREP_SUMMARY 14,000 rpm for 15 min at 4°C. Then, the supernatant was evaporated using Speed SP:SAMPLEPREP_SUMMARY vacuum evaporation at 37 ± 1 °C ◦C (EZ-2 Plus (GeneVac, Ipswich, UK). The SP:SAMPLEPREP_SUMMARY extract samples were resuspended with 200uL of 0.1% formic acid in deionized SP:SAMPLEPREP_SUMMARY water-LCMS CHROMASOLV from Honeywell (Wunstorfer Strasse, Seelze, Germany) and SP:SAMPLEPREP_SUMMARY vortexed for 2 min to be mixed totally. Finally, the samples were filtered using SP:SAMPLEPREP_SUMMARY a hydrophilic nylon syringe filter of 0.45 μm pore size and returned to the SP:SAMPLEPREP_SUMMARY glass insert within LC glass vials. The quality control (QC) sample was prepared SP:SAMPLEPREP_SUMMARY by pooling the same volume (10 μL) of each sample, and all samples were placed SP:SAMPLEPREP_SUMMARY in the autosampler at a temperature set at 4℃ and analyzed with UHPLC-QTOF-MS. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY The Elute UHPLC and Q-TOF Mass Spectrometer (Bruker, Bremen, Germany) were CH:CHROMATOGRAPHY_SUMMARY utilized for metabolite detection. The Elute HPG 1300 pumps, Elute Au-tosampler CH:CHROMATOGRAPHY_SUMMARY (Bruker, Bremen, Germany), and Hamilton® Intensity Solo 2 C18 column (100 mm x CH:CHROMATOGRAPHY_SUMMARY 2.1 mm, 1.8 μm) were employed using reversed-phase chromatography. Solvents CH:CHROMATOGRAPHY_SUMMARY used for separation were 0.1 % FA in LC grade water (solvent A) and 0.1 % FA in CH:CHROMATOGRAPHY_SUMMARY ACN (solvent B). The column was kept at 35°C, and each sample was injected CH:CHROMATOGRAPHY_SUMMARY twice with an injection volume of 10 µL. Sample elution was performed in 30 min CH:CHROMATOGRAPHY_SUMMARY gradient starting with 1% ACN for 2 min and then ramped to 99% ACN within 15 CH:CHROMATOGRAPHY_SUMMARY min. After that, 99% ACN was kept for 3 min, and then the re-equilibration to 1% CH:CHROMATOGRAPHY_SUMMARY ACN was done for 10 min. The flow rate was 0.25 mL/min for 20 min and then 0.35 CH:CHROMATOGRAPHY_SUMMARY mL/min for 8.3 min and then the flow rate set at 0.25 mL/min for 1.7 min. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Bruker timsTOF CH:COLUMN_NAME Hamilton Intensity Solo 2 C18 (100 x 2.1 mm, 1.8um) CH:SOLVENT_A 100% water; 0.1% formic acid CH:SOLVENT_B 100% acetonitrile; 0.1% formic acid CH:FLOW_GRADIENT Sample elution was performed in 30 min gradient starting with 1% B for 2 min and CH:FLOW_GRADIENT then ramped to 99% B within 15 min. After that, 99% B was kept for 3 min, and CH:FLOW_GRADIENT then the re-equilibration to 1% B was done for 10 min. CH:FLOW_RATE The flow rate was 0.25 mL/min for 20 min and then 0.35 mL/min for 8.3 min and CH:FLOW_RATE then the flow rate set at 0.25 mL/min for 1.7 min. CH:COLUMN_TEMPERATURE 35°C #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 A timsTOF (Bruker, Bremen, Germany) with an Apollo II electrospray ionization MS:MS_COMMENTS (ESI) source was utilized for the MS analysis with the following parameters: the MS:MS_COMMENTS nebulizer pressure was 2.2 bar, the drying gas flow rate was 10 L/min, the MS:MS_COMMENTS drying temperature was 220°C, and the capillary voltage was 4500 V. In the MS:MS_COMMENTS first 0.3 min of each LC-MS/MS run, the external calibrant, sodium formate, was MS:MS_COMMENTS injected. The acquisition was in two sections: auto MS scan for the calibrant MS:MS_COMMENTS sodium formate in 0-0.3 min, and auto MS/MS for fragmentation, in 0.3 to 30 min. MS:MS_COMMENTS Positive mode at 12 Hz was performed in both acquisition sections. The scan MS:MS_COMMENTS range was 20 to 1300 m/z, the precursor ion’s width of ±0.5, the cycle time MS:MS_COMMENTS of 0.5 seconds, and the threshold of 400 counts. After three spectra, active MS:MS_COMMENTS exclusion was performed and released after 0.2 min. For MS2 acquisition, the MS:MS_COMMENTS collision energy was fluctuated between 100-250% of 20 eV and end plate offset MS:MS_COMMENTS of 500V Mass calibration was done prior to analysis according to the MS:MS_COMMENTS manufacturer’s recommendations using external mass calibration (10 mM sodium MS:MS_COMMENTS formate calibrant solution). The performance of the column and the mass MS:MS_COMMENTS spectrometer was tested using a test mixture of (TRX-2101/RT-28- calibrants for MS:MS_COMMENTS Bruker T-ReX LC-QTOF solution from Nova Medical Testing Inc.) to check the MS:MS_COMMENTS performance of reversed-phase liquid chromatography (RPLC) separation and MS:MS_COMMENTS perform multipoint re-tention time calibration, and (TRX-3112-R/MS Certified MS:MS_COMMENTS Human serum for Bruker T-ReX LCQTOF solution from Nova Medical Testing Inc.) to MS:MS_COMMENTS check the performance of sample preparation protocols as well as LC-MS MS:MS_COMMENTS instruments. This product is prepared from pooled human blood. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS AU MS_METABOLITE_DATA_START Samples Plasma10-01_59_1_2196 Plasma10-02_59_1_2197 Plasma12-01_61_1_2200 Plasma12-02_61_1_2201 Plasma13-01_62_1_2202 Plasma13-02_62_1_2203 Plasma14-01_63_1_2204 Plasma14-02_63_1_2205 Plasma15-01_64_1_2206 Plasma15-02_64_1_2207 Plasma17-01_66_1_2210 Plasma17-02_66_1_2211 Plasma18-01_67_1_2212 Plasma18-02_67_1_2213 Plasma20-01_69_1_2216 Plasma20-02_69_1_2217 Plasma22-01_71_1_2220 Plasma22-02_71_1_2221 Plasma23-01_72_1_2222 Plasma23-02_72_1_2223 Plasma24-01_73_1_2224 Plasma24-02_73_1_2225 Plasma01-01_50_1_2178 Plasma01-02_50_1_2179 Plasma02-01_51_1_2180 Plasma02-02_51_1_2181 Plasma04-01_53_1_2184 Plasma04-02_53_1_2185 Plasma06-01_55_1_2188 Plasma06-02_55_1_2189 Plasma08-01_57_1_2192 Plasma08-02_57_1_2193 Plasma11-01_60_1_2198 Plasma11-02_60_1_2199 Plasma16-01_65_1_2208 Plasma16-02_65_1_2209 Plasma21-01_70_1_2218 Plasma21-02_70_1_2219 Plasma25-01_74_1_2226 Plasma25-02_74_1_2227 Factors Treatment:Control | Sample source:Human plasma Treatment:Control | Sample source:Human plasma Treatment:Control | Sample source:Human plasma Treatment:Control | Sample source:Human plasma Treatment:Control | Sample source:Human plasma Treatment:Control | Sample source:Human plasma Treatment:Control | Sample source:Human plasma Treatment:Control | Sample source:Human plasma Treatment:Control | Sample source:Human plasma Treatment:Control | Sample source:Human plasma Treatment:Control | Sample source:Human plasma Treatment:Control | Sample source:Human plasma Treatment:Control | Sample source:Human plasma Treatment:Control | Sample source:Human plasma Treatment:Control | Sample source:Human plasma Treatment:Control | Sample source:Human plasma Treatment:Control | Sample source:Human plasma Treatment:Control | Sample source:Human plasma Treatment:Control | Sample source:Human plasma Treatment:Control | Sample source:Human plasma Treatment:Control | Sample source:Human plasma Treatment:Control | Sample source:Human plasma Treatment:Vit D. Def.+ Obese | Sample source:Human plasma Treatment:Vit D. Def.+ Obese | Sample source:Human plasma Treatment:Vit D. Def.+ Obese | Sample source:Human plasma Treatment:Vit D. Def.+ Obese | Sample source:Human plasma Treatment:Vit D. Def.+ Obese | Sample source:Human plasma Treatment:Vit D. Def.+ Obese | Sample source:Human plasma Treatment:Vit D. Def.+ Obese | Sample source:Human plasma Treatment:Vit D. Def.+ Obese | Sample source:Human plasma Treatment:Vit D. Def.+ Obese | Sample source:Human plasma Treatment:Vit D. Def.+ Obese | Sample source:Human plasma Treatment:Vit D. Def.+ Obese | Sample source:Human plasma Treatment:Vit D. Def.+ Obese | Sample source:Human plasma Treatment:Vit D. Def.+ Obese | Sample source:Human plasma Treatment:Vit D. Def.+ Obese | Sample source:Human plasma Treatment:Vit D. Def.+ Obese | Sample source:Human plasma Treatment:Vit D. Def.+ Obese | Sample source:Human plasma Treatment:Vit D. Def.+ Obese | Sample source:Human plasma Treatment:Vit D. Def.+ Obese | Sample source:Human plasma 1,3-Dimethyluric acid 5970 4462 1760 2492 4284 4174 4928 4618 7896 6214 5602 5118 2884 3514 2626 2466 1380 1068 7316 7954 2038 1744 5722 6614 3198 2580 2850 2554 9540 8972 4374 4150 6810 5906 1216 1406 2346 2082 0 0 1-Methyladenosine 1846 1790 2124 1688 2068 2442 2324 2412 2222 1634 1366 1426 3524 1942 2292 2282 2500 1748 1920 2160 3128 3048 1984 1376 1860 1704 1570 1720 1978 2700 2124 2512 1336 1830 2724 3870 446 2412 2776 3428 1-Methylhistidine 788 930 1658 1156 458 664 996 1028 1748 1680 0 1050 810 626 0 1286 752 468 1914 2128 818 816 1654 1772 1190 1206 0 0 3434 3006 490 502 996 1116 508 0 1994 1926 688 1092 11a-Hydroxyprogesterone 1844 1620 834 1068 1318 884 1106 1214 1056 1640 2326 2060 2072 1300 1096 1444 772 880 1740 2098 2304 1960 2898 3138 2796 2450 1788 1730 4970 4272 1522 1322 1376 1156 2202 1496 1054 894 1292 2304 2,5-Furandicarboxylic acid 5500 5048 5388 5886 4632 4886 5576 5168 7024 6918 6902 6164 5008 4946 6032 6494 5580 3928 5380 6840 4412 4278 5998 5724 5238 5438 4810 6224 6396 4802 6002 4850 4210 5594 5364 5298 4140 6272 4776 4924 2-Pyrrolidinone 2168 3380 1722 2460 2542 2172 2586 2012 2308 1888 3324 3196 2694 2010 2318 2332 4684 2432 2618 2400 1936 2338 12200 11278 7526 10948 7878 9750 6356 4554 3306 3174 2654 2726 2702 2288 2274 2220 2078 1814 3,4,5-Trimethoxycinnamic acid 84306 99838 110826 96090 92934 80136 162914 164344 17262 16458 28648 28896 95312 85956 4556 4266 64230 60488 51068 51800 183070 190034 133738 139746 40512 38574 77252 78448 54152 58382 59446 58158 49268 46830 150248 134042 113560 110330 9572 9072 3-Cresotinic acid 1752 1338 2846 2418 1334 1722 1784 1932 610 322 374 0 928 956 0 276 778 712 904 930 1816 2106 0 1896 1388 1192 0 1918 1378 1786 1282 1642 358 514 970 1670 1722 0 0 0 3-Hexenedioic acid 5700 5870 6378 7094 3188 4604 5122 4524 5068 4584 3946 3424 8938 5422 3272 2938 6260 6114 8444 8670 5814 3938 4896 4854 4602 5592 3612 3040 3942 5532 7768 8022 3804 4248 6786 5934 5716 5276 1672 1732 3-Indolepropionic acid 6760 5534 2224 2024 2086 2820 3960 3590 1960 2048 4252 4332 3664 3038 2968 2374 3802 5712 2966 2962 8270 7840 6864 7168 5168 4834 12912 11996 0 3486 4662 4940 4388 4026 4640 3842 1074 916 0 0 3-Methoxyphenylacetic acid 1800 1606 2692 2830 2272 2608 3598 2544 0 0 338 144 1018 766 158 0 512 660 676 244 2238 2574 2518 3034 1584 1062 1606 1868 3090 2222 1976 1492 0 268 1550 1166 2124 2286 158 246 3-Methylindole 19364 20428 13126 16268 16472 20112 17352 17040 16290 18728 19078 17132 23818 21190 16210 18306 13694 14510 26518 26852 24402 26140 20406 18860 23224 24012 25610 21290 21674 20752 18110 18792 20152 16954 21030 26146 21510 18310 16392 20616 3-Methylxanthine 2348 3112 1060 746 1886 2094 2608 2020 5284 5094 3614 2816 1242 1180 1344 1590 976 630 3754 3606 3128 4032 3180 3116 1562 1986 4426 4950 4762 4104 4350 3494 3694 4428 1520 1646 3526 4574 414 0 3b-Hydroxy-5-cholenoic acid 3400 2436 7702 7964 2628 0 2602 2960 12198 13248 306 0 6018 5280 5520 5220 0 692 1610 1092 7272 6340 278 756 572 440 16342 12776 0 640 2122 2494 4796 3996 27748 25348 4112 4546 43876 41456 4-Aminophenol 222 186 2300 2032 338 296 216 152 2140 1536 144 348 194 344 3284 3714 308 348 376 272 264 420 0 0 116 242 1210 1142 370 478 0 130 214 236 1502 1950 222 338 432 302 4-Pyridoxic acid 320 760 346 172 328 640 1382 1074 432 666 378 356 880 748 1872 1882 1734 1664 798 1552 770 534 42116 41066 404 366 854 950 1140 1366 10942 13338 966 802 0 358 276 828 5676 4614 5'-Methylthioadenosine 1858 2144 1596 1306 1696 1992 2412 2760 2192 1844 1254 1076 2570 2366 1714 1392 1512 2102 2662 2896 3242 3194 2310 2268 2052 1724 3330 3432 2082 2234 2210 2186 2104 2062 3240 2816 1614 1576 2844 2802 5-Hydroxy-L-tryptophan 4822 4452 2766 2408 4124 4060 3344 3872 2758 3624 4742 4854 4482 4622 4032 5186 3820 3306 7244 6862 2920 3278 2704 2360 1868 1810 4082 3748 2012 1654 5086 4098 2544 2400 4986 4902 3258 3286 1296 1262 5-Hydroxyindoleacetic acid 15532 14690 9552 8808 15592 20056 16252 17584 12636 14064 13228 11426 13324 13412 12892 11116 6320 7794 17916 17136 15766 17794 14378 14310 12306 12628 13192 12604 23428 21210 12712 13154 13270 11254 15478 13748 14252 15742 36144 34976 9-Methyluric acid 3234 2508 2144 2316 4626 4606 4198 3450 5990 6936 5824 4426 1546 1942 2526 2234 2100 1896 5654 6836 3070 0 10938 9894 2026 2964 2838 3602 13244 12794 3786 3474 7106 5860 1010 1920 2476 3466 1100 970 Acetaminophen 354 5464 13696 13854 494 764 640 412 18792 17376 704 638 568 558 23814 26210 1508 0 474 860 492 632 196 564 346 164 152 0 2802 2988 1276 710 364 504 6376 7502 466 818 5192 5778 Acetaminophen glucuronide 0 1302 3366 3000 0 0 0 0 5328 5784 0 0 0 0 6458 6306 0 0 0 0 0 0 0 0 0 0 0 0 786 760 282 0 0 0 1460 1782 0 0 0 0 Acetic acid 23364 23230 22230 23702 23124 23864 19994 20062 20370 22640 23350 25098 23816 24448 23504 19956 25072 22212 22864 22188 23920 23658 14424 14144 16404 18048 18260 19174 17950 20010 18112 20672 18796 19998 19444 22498 23048 25118 23724 21950 Acetone 63716 71070 65212 70612 70396 72662 71814 73238 70362 67816 70162 64944 64750 61396 65894 65256 0 56898 64226 63400 62964 63854 63700 66914 0 0 71656 70886 68540 69694 68162 0 69694 71772 65012 67176 63118 63630 63182 61280 Adenosine monophosphate 200 348 2794 2134 704 1316 2248 2582 198 464 538 626 1412 638 838 232 696 594 954 756 654 668 574 624 694 716 0 822 582 1316 5534 5322 1902 2990 1590 1980 1302 1242 6576 9692 Allantoin 2130 1888 1756 1092 2640 1584 1550 1696 1924 2134 1570 2006 1936 1868 2432 2168 1708 1116 1958 2984 2470 1746 1228 1684 2072 1796 2694 1534 2340 2224 1982 2060 1356 1630 2974 2224 2208 1818 440 0 Alpha-N-phenylacetyl-L-glutamine 20190 25412 27786 26526 23740 24096 24562 27418 60504 60040 7480 6258 10796 11922 38932 32646 67428 66250 27652 32360 50186 51170 35380 34302 23032 24192 9448 10556 49512 54232 39404 38494 11776 14906 30202 33228 7634 9452 121692 115164 Aniline 3080 2710 2042 2182 4022 3276 3200 2944 3072 2950 2378 2090 2984 3400 2326 2414 1814 1650 4472 5770 4210 4410 3406 3198 2740 2564 4194 3674 4902 4062 2966 3458 3056 2932 3656 2948 2788 3186 10966 10888 Aspartame 16516 15260 9244 8932 11494 11414 15454 15522 14310 12360 8048 8650 20100 20974 10758 10258 10288 11292 19474 21164 16842 15584 19694 21012 19706 19562 20000 20362 22540 23006 13040 15198 20758 17678 11418 15352 12420 11582 58330 60004 Azelaic acid 2020 2062 958 1166 830 886 932 1070 1322 962 1422 872 1164 1104 958 822 1210 1172 2252 1940 1806 2230 564 598 676 882 3594 4074 1038 1098 1748 1244 1136 1220 1434 1016 526 650 1282 1370 Benzaldehyde 3474 4854 2274 2572 3412 3946 3100 3620 3240 4434 4454 4214 4680 4022 4142 3980 2600 3008 5380 5938 5336 6000 4646 4434 5140 4908 6104 6128 3734 3968 3428 3728 4788 3786 4732 3950 4374 4716 7844 9480 Benzocaine 3562 2526 2170 1724 3440 3030 3132 3166 3592 2810 1502 1680 4472 4022 1900 2346 2680 2518 4294 3508 4150 3470 4408 3462 4470 4032 4532 4426 5506 3882 2732 2574 3768 4186 2486 3580 2374 2600 11890 10924 Benzoic acid 5602 5036 4806 5276 6970 3294 4052 5550 5574 6064 5384 6356 4560 7444 5420 5584 9438 9110 8480 8390 8432 9434 7460 7138 8620 9078 8806 7974 7732 6236 5398 6424 6422 6658 6818 7046 7384 7482 10742 9570 Cadaverine 15992 12752 26672 26652 13212 11988 14060 17566 20654 19850 12984 13152 22296 19404 7466 10618 10232 12394 16144 14980 16858 15180 21490 17576 22632 21946 39464 39884 32384 32856 34308 30786 13462 11578 12518 10788 15624 14266 11012 12942 Caffeine 323656 327004 92308 101676 148366 143120 302736 316054 364966 342384 576500 579032 271854 288368 122724 110538 37192 40338 311552 289352 140388 138424 279604 266434 122944 124264 299788 291184 440656 499068 191874 180530 366150 360376 81064 76090 31312 30992 3986 2790 Chlorpheniramine 3500 3538 2804 0 3226 3734 3718 3568 3030 3058 0 3652 3362 3922 4572 3352 3862 3468 3472 0 3680 3662 2020 0 2682 3044 4650 0 0 3682 3192 4166 0 0 0 3464 3638 3982 0 4216 Cinnamic acid 21108 24356 15282 16470 20696 19096 18798 21692 19864 22132 18298 18720 20608 22324 22056 25554 16594 17354 30542 30730 29584 31316 21970 22956 24128 21268 30156 29138 23176 22092 20436 18770 22782 19840 22894 23300 20990 24698 38214 40082 Cis-Aconitic acid 5218 4774 5518 5342 6090 5546 5522 5400 5682 6158 4788 4706 5816 5346 4932 4416 5538 4784 5062 6446 5022 4236 5370 5502 5954 5488 5850 6428 5396 5134 5194 5414 5206 5458 5058 5592 5754 0 5094 5026 Cortisol 9092 8268 7740 6156 12182 12092 9794 8980 12286 10296 9136 8858 11522 11250 5542 4406 11868 11186 14084 13392 9782 10564 14628 15798 16852 15316 9764 9454 11692 11098 11828 11340 8356 8598 7604 6362 21498 19012 13760 13670 Creatine 3292 3212 1998 2282 2902 2752 2482 2282 820 0 1284 1144 694 1456 2690 2458 662 852 2784 3598 1884 1802 3830 4554 2686 2670 1462 2302 1688 1374 2538 2322 1584 1532 2226 2084 2576 2470 1218 1546 Creatinine 1980 2116 2152 2094 2018 2146 1690 2144 4316 3650 2918 2444 3062 2086 3346 3098 2674 2064 3800 3782 3664 3964 3846 4304 2682 2222 2722 2530 4044 4034 2372 2348 3396 3040 3222 2850 3576 3184 2272 2364 Dehydroascorbic acid 2182 1726 1922 1854 1988 2010 1924 2066 2032 1802 2368 2110 2514 1890 2584 1910 2320 2234 2106 2056 2150 1842 2278 2556 2104 2094 1878 2340 2392 2130 2260 2202 2280 1916 1972 1980 2024 1962 1870 2168 Deoxycholic acid glycine conjugate 5620 5146 1534 1492 1284 1724 1416 1204 5478 5542 3420 3192 5480 4590 7392 6982 18304 21016 12062 12354 2446 2210 1454 1304 1484 1430 17486 13964 1756 2068 1680 1616 12456 14542 5446 5512 0 0 506 348 Deoxyguanosine 398 438 284 332 114 196 326 410 222 282 414 254 326 340 264 244 254 256 704 360 2930 2952 252 128 290 116 2398 2198 590 636 2682 2280 148 340 390 332 252 230 528 622 DL-2-aminooctanoic acid 892 1184 2696 2584 2608 2256 1714 1958 2092 2430 3004 2472 2646 3338 1558 1636 8524 7906 3198 2748 4190 3768 1110 1290 2552 3052 3302 3564 1160 928 2296 3296 2222 2070 948 970 2816 3048 3132 3164 DUMP 602 408 1146 950 584 1030 878 896 1096 1224 878 816 986 538 562 566 764 482 1398 722 1136 1076 704 738 960 704 4392 3804 528 762 1114 754 1732 1662 1090 1088 1918 2398 3192 3998 Elaidic acid 2314 2502 1910 1932 2502 2804 2420 2256 1928 2438 2834 3368 2766 2840 2796 2548 2302 3368 3420 2846 2572 2466 15194 10656 14436 16130 10342 8110 4954 4010 3094 2748 2050 1664 3014 2674 2630 2088 2308 2612 Famotidine 938 1150 2122 2362 1190 1542 1978 1670 352 434 284 200 1020 880 0 0 894 892 784 772 1688 2178 1422 1562 1014 936 2034 1342 1196 1424 1344 1490 0 322 1474 1088 1450 1376 0 0 Glucosamine 1826 2184 1882 2362 1940 2056 1564 1302 1998 3040 1248 1882 1994 2876 1506 1720 1506 2492 2362 2234 3594 2904 2364 2762 1598 1850 1532 1688 2332 4312 2002 2142 1468 2400 2722 1862 2560 2134 6464 6838 Glycocholic acid 2776 3306 1144 1464 788 1028 1702 1828 292 0 1722 1350 0 0 164 0 680 378 442 654 1022 932 300 262 300 346 522 0 800 556 854 996 918 902 0 0 968 0 1106 1238 Heptadecanoic acid 1966 2044 2160 1936 1966 1930 2092 2196 2048 2612 2398 2300 2146 2078 2302 1992 0 2016 2220 1980 2010 2022 2282 2048 1932 2374 1878 2248 1976 2286 2192 2332 1952 2056 2154 1918 1992 2158 1962 2822 Hippuric acid 5942 6838 7350 7756 3874 4196 7208 7274 9418 9324 4742 3590 4440 5258 6694 5168 39598 41194 3234 2964 19196 16290 15914 17260 2138 1834 12574 11944 3110 3190 14478 15796 5094 4468 11542 9646 2106 1382 5702 4148 Homoveratric acid 1040 1160 1244 1358 1258 1194 1050 912 1000 870 876 862 970 878 1422 700 424 840 1566 1196 896 1148 888 924 2106 2692 1312 1214 2218 2290 892 1038 1664 1174 1380 1208 888 604 2136 2090 Hypoxanthine 1192 1388 1286 986 1528 2490 2072 1626 422 1644 824 1130 2942 2122 1278 1384 1342 1266 3000 2110 4222 4222 1938 2170 2538 2382 1486 1852 2052 2416 1640 1700 2308 2484 2708 2490 0 0 15750 15190 Imidazole 488 1022 648 954 5750 7520 3354 2658 4094 4164 1806 1476 6934 4768 386 394 1000 856 624 610 1854 2034 2528 3062 0 406 980 440 274 0 766 410 610 332 2584 2158 1502 1176 0 0 Indole 67428 67006 41894 46778 53290 64622 56052 55392 50452 55734 63938 64170 61580 83744 49610 56576 42924 42704 89814 89674 89988 84782 77190 67300 89422 88918 93930 66528 74382 63904 59054 59512 60700 48786 70226 75176 60850 62296 57900 59040 Indole-3-carboxylic acid 2012 2156 1798 1474 1598 1330 1484 1540 1734 1318 1426 1392 1762 1776 1544 1180 1422 1258 2102 2124 1922 0 1912 1700 2638 2106 2434 2788 2212 1652 1464 1540 1774 1600 2542 2480 1870 710 1506 906 Indoleacetic acid 2448 2732 2334 3310 16292 15490 3872 3838 3010 2904 7742 7160 4122 4378 4646 4776 7030 6596 7200 6878 2776 2898 6266 5364 5362 5134 5528 5800 6670 6422 4696 5606 3590 3648 4810 4142 8132 6120 33606 36474 Indoleacrylic acid 36168 31664 174878 180472 24534 25812 21358 21844 18350 18020 34192 34306 168416 140522 16834 16534 22382 20668 136866 131182 76710 73110 34102 30488 57520 61210 75532 74656 34456 31790 32344 26768 6966 8486 22852 21592 15942 15078 7456 5846 Indolelactic acid 6886 7604 4400 4716 3098 3510 5496 3924 3732 4368 4100 3506 4260 4942 5246 4862 2352 3498 8356 7282 5706 5792 5760 6010 9424 8006 7410 6490 8766 7340 5202 5158 6356 5722 6038 6640 7554 5184 14020 14470 Isobutyric acid 10154 11750 10710 11282 10782 13598 10432 12440 12080 12736 12318 13848 11718 12544 11260 12478 11330 8752 12720 12512 13908 12722 7908 7236 9758 7518 8656 7636 9590 9462 8996 9774 10592 11816 13184 14722 9914 11598 14044 16238 Isovalerylcarnitine 30216 35372 18110 19104 11968 12136 12582 14966 15538 18946 23574 24728 20280 17556 38616 31768 11492 18596 36236 38648 37648 35958 33012 35312 31392 27626 47238 51574 47874 48542 13300 14772 22888 23204 37318 33622 25778 26594 9824 9464 Kynurenic acid 2000 2034 1506 1816 1404 1218 1442 1844 1612 1390 1640 1168 1140 1206 1370 1680 942 1054 4066 3690 3172 3184 1642 1372 1652 1840 1764 1844 0 2660 1666 1934 2428 2152 1496 1472 2948 2776 7030 6288 L-Acetylcarnitine 100352 102140 75398 106594 60018 100400 105562 87640 98884 86612 69356 33988 177660 99588 58016 59130 134364 133096 156596 149106 80534 59398 90652 83360 101176 105752 55444 58502 79672 103284 153290 151966 59476 43292 137526 130820 85866 74666 24960 30194 L-Arginine 4546 4846 3916 4162 7138 7076 4440 4596 4344 5308 6880 6172 6068 6178 5482 5082 5996 4992 6014 6218 6892 5916 5310 5310 6536 7508 6344 5650 5278 5112 4732 5424 5430 6466 5080 5948 1864 2102 2928 2750 L-Carnitine 35768 36050 36940 41010 51802 43446 36100 37742 38368 35976 38854 37218 54322 52914 32806 30052 32062 30878 47302 49442 39416 39480 39640 38012 46622 44816 40074 42502 39530 42328 35138 33434 30064 36934 48740 45756 20836 28382 10308 9104 L-Glutamine 1360 2114 1828 1514 1172 1268 1442 1402 3150 3630 650 126 616 818 2058 2846 4622 4598 1772 1664 2912 2562 2062 2086 1684 1354 824 612 3044 3358 2304 2182 910 846 2542 2264 580 568 7770 7456 L-Histidine 1642 1772 1486 1246 1604 1562 1698 1618 1750 2454 2166 2188 1784 1732 1732 1718 1762 1896 2322 2932 1976 1948 1360 1480 1596 2004 2050 2028 1406 1578 2468 1592 1454 1648 1990 1686 1752 2154 1964 1828 L-Kynurenine 9334 11384 6262 6776 11340 11654 10606 11156 10668 9234 8488 8056 12416 10138 10694 10188 4988 5762 12470 12360 14170 13154 9582 10794 8138 7916 8282 9328 14738 14850 10798 10490 10024 10540 11252 11426 10008 11450 26556 26406 L-Methionine 0 3080 3020 3134 5116 5574 4562 3600 5484 5980 5006 4116 6488 4728 4662 4630 4124 3502 7820 7928 6218 4696 4004 3858 5238 4922 4252 4994 4062 4990 4446 3472 2760 2980 4658 5224 5604 4706 4478 4922 L-Norleucine 16670 16428 11760 11956 14922 12008 14072 12992 16910 17498 17258 16932 9870 18638 14224 14218 12328 11560 30378 34404 20430 22384 15392 16768 20364 19928 25088 26158 17798 17534 15198 15114 16746 16918 21008 20668 20076 18794 14026 14498 L-Phenylalanine 221376 234350 162628 164576 199486 202726 204812 205066 235880 232596 198542 200084 230984 217200 238306 238364 170166 191760 325358 300158 326092 283560 216378 223114 252264 245952 301438 291576 239078 229356 216370 199714 220196 203918 259324 259300 235440 234564 381886 388970 L-Proline 3156 3084 3358 4354 2726 3130 3188 2566 2980 3054 2972 2648 2632 4002 3022 4016 1926 2194 4572 4126 4930 3694 2922 3720 2012 2160 3590 2598 3234 3576 2406 2608 3410 3310 3390 3048 2848 3472 3034 3502 L-Tryptophan 254012 254388 161858 209932 204742 260878 227848 221992 203924 246516 257616 245948 324130 291520 211876 222296 192988 202826 363814 350632 346570 348158 253410 245796 319344 301068 321134 264640 272488 261374 217650 222484 238606 238008 311192 308298 260820 252488 213568 206376 L-Valine 9202 9070 8526 8764 9730 10490 7080 7500 14122 13832 10562 10314 10442 10690 13280 13674 9042 9670 12686 12454 14460 14526 13468 11568 7738 8588 10478 10738 12614 11716 9172 8374 9616 9738 9872 9830 7584 6728 21010 20142 Linoleic acid 0 1214 1640 1028 0 0 0 1128 1020 0 0 1940 0 0 1216 0 0 1694 2510 2540 2774 1418 0 0 1518 1438 1918 2490 0 0 1598 2000 946 2048 1222 0 1208 1548 0 0 m-Coumaric acid 26224 24532 21902 22968 30080 12964 21824 0 12538 27982 27870 27954 9566 35520 19572 25716 42202 44554 35834 36408 44784 42434 28584 30780 38992 38094 36950 38656 20696 15250 22004 29374 30892 29388 31200 31956 28420 25042 49352 43192 Methyl propenyl ketone 132 268 642 922 0 294 4266 5410 2012 1940 136 212 140 194 126 0 190 230 850 788 0 208 0 0 258 0 0 108 274 0 1380 1352 2272 2356 202 178 192 272 370 182 N-Acetyl-L-phenylalanine 894 776 1388 1288 2748 3474 748 690 1194 1734 1400 1148 1132 1210 1064 1322 1426 1042 1758 1696 1218 1344 180 244 6496 6504 3478 3406 0 0 0 0 770 694 1282 950 1136 1012 0 0 N-Acetylputrescine 1516 1868 1466 1730 0 2194 0 1592 1664 0 1772 1704 1806 1304 1516 1488 1514 0 1518 0 0 1512 10016 8904 9154 8252 5538 5532 4010 3216 2594 2580 1490 1680 1908 1752 1518 1494 0 0 N-Methylhydantoin 13556 12694 8992 6060 7980 9196 12064 7276 8266 11822 7954 12166 12442 15382 6792 11222 5820 8566 12346 13952 12702 19888 9550 13598 17798 13648 20316 9752 14106 9848 7488 8488 7084 13462 11850 15870 9612 12838 12156 12060 Niacinamide 804 764 266 494 902 466 396 314 572 466 380 354 190 912 1094 566 684 414 886 842 482 630 682 598 1006 1108 3060 3004 574 574 2138 1852 536 604 698 434 1636 1184 1418 1436 Normetanephrine 1610 1890 1070 950 1576 1980 1554 1390 700 1000 0 550 2832 3038 246 478 0 834 1686 2022 752 796 2378 2668 2018 2240 2188 3666 2612 2574 1362 1340 2258 1778 1584 1604 632 0 1720 1424 Nutriacholic acid 1706 1078 934 970 982 1346 1338 1480 1158 1130 3028 3258 1852 1344 1688 1808 0 1536 2000 2220 2054 2224 14832 18042 19288 16936 26276 21878 9276 3892 4902 4880 732 950 2270 1458 1180 1356 1224 878 o-Tyrosine 25680 23940 21164 21258 26588 11472 17288 23548 13640 24046 24744 24672 12546 32262 22740 22798 35994 34084 36310 33322 38590 38382 29316 28398 34188 35090 31596 32222 20954 22578 27424 27346 28602 26504 27584 26610 23976 25014 48582 45670 Oxalacetic acid 6498 5538 6958 6890 0 8012 6776 7356 6918 6404 0 7862 7898 7334 6192 0 7526 6464 7288 7414 7000 7184 7438 0 0 6748 8142 0 0 7064 6486 7262 5740 6908 0 6988 6666 7452 5624 6792 Pantothenic acid 4160 4102 3880 5204 5536 4408 4496 3682 4108 3520 3974 5676 3898 4294 2878 2922 4600 4106 9738 10798 6180 5862 5684 6630 6540 5450 5700 5040 7140 6672 7506 7022 3750 3838 5836 5484 5326 5168 22620 26968 Paraxanthine 124856 117872 51512 54022 101282 92790 134472 130948 146646 139670 178736 185912 99508 100486 66416 61522 26476 29404 176486 185696 45420 48360 138612 130816 101290 102158 81224 97692 222538 181600 88940 88134 160678 155996 29634 32888 28750 30206 0 242 PC(16:0/16:0) 7564 8604 6242 5566 5402 3584 7166 6056 4228 3354 4156 3938 4228 5004 3408 6470 3990 3362 3712 3516 4254 5512 168 124 280 260 0 3602 4364 5894 4722 3516 8884 7982 3376 4258 6720 6162 4958 4858 PC(18:1(9Z)/18:1(9Z)) 114494 108696 95624 95558 112184 119334 129874 135372 132416 114330 112772 115750 101284 90156 84824 95358 107656 103408 111842 112308 95772 97426 0 0 0 0 2922 3190 0 0 60378 0 103478 95356 110562 103160 109248 107754 89658 79838 Phenol 1386 1176 496 1094 1442 718 1450 0 0 0 1108 1348 756 2206 1674 1158 2110 2084 2094 2146 2654 2066 1622 1284 1700 1794 1724 2136 2694 1544 1454 1602 1474 1538 1868 1748 1780 1478 2044 2106 Phenylacetic acid 454 298 566 398 376 260 252 502 674 0 1900 1554 338 326 0 314 274 416 232 348 426 404 174 350 286 456 876 642 414 298 632 592 356 624 0 356 3284 4124 128 560 Phenylpropiolic acid 4636 4620 3878 3822 5496 2724 4678 4364 2592 5034 4424 4676 2678 5666 4154 4174 7666 7404 5720 7496 6924 7358 5228 5402 6838 6808 6320 6384 4568 4766 5194 4828 6258 4966 4718 4988 5410 5610 9116 9172 Propanal 77046 80514 78792 81786 82212 81572 84766 81666 123936 84122 80132 76932 77006 72294 72724 71218 73772 71136 78944 68892 78850 74824 72818 73544 77118 80876 80872 84996 78390 78592 78394 78070 76444 84906 78866 88054 73126 67266 78142 75512 Pyridoxal 5'-phosphate 3798 3084 3694 3898 4188 3368 3324 4534 3848 4150 3838 3474 4604 4166 3038 3462 3836 3424 4102 3374 3824 4616 3554 3822 3722 3736 3404 3432 2980 3602 4012 3624 3916 3762 4360 3630 3138 3586 3786 2994 Pyroglutamic acid 3460 3614 3712 3500 3408 3530 2822 2594 3236 4246 3438 3732 3178 3472 4104 3228 3500 3588 3926 4120 4246 4778 3448 3364 3476 3350 2652 2814 3314 2598 3474 3298 2982 2690 3766 3714 3174 3646 1732 1856 Pyruvaldehyde 468 0 402 480 456 506 2436 2796 400 610 622 766 570 202 262 542 348 624 770 650 432 480 628 636 522 676 358 590 528 638 576 538 614 526 502 530 750 574 3656 3296 Rhamnose 1686 2078 1500 1238 1398 1754 1768 1944 2284 1554 1416 1818 1714 1374 1448 1982 2216 2024 1496 1682 1262 1300 810 874 1404 1592 2048 1750 1250 1606 1564 1694 1420 1216 1258 1062 2626 1892 2376 2214 Salicyluric acid 662 630 954 922 546 382 892 842 594 576 412 244 11268 12054 456 368 926 872 330 690 598 740 14346 0 202 306 720 626 554 432 9328 7192 830 980 384 534 0 352 0 0 Serotonin 0 0 0 0 0 0 0 0 0 304 0 0 0 0 8992 8680 0 0 2646 2672 0 0 0 0 0 238 6948 6088 22186 24410 234 0 6526 6104 0 0 0 0 0 0 Sphinganine 23232 20226 21946 16766 16162 15714 20062 22030 15956 15210 14438 15106 23594 22490 14832 14282 19156 25952 19216 17722 11724 12990 5282 5710 6304 7002 37260 31120 9604 8434 22692 25450 19278 18614 20314 18790 18414 18088 21340 19200 Sphingosine 5458 5922 6552 5364 5440 4892 5576 5802 5142 5300 4328 5624 6106 5144 4038 4544 4006 5310 4632 5572 4136 3844 8134 8228 9184 10796 12400 9820 7454 7880 7034 7204 5192 5576 7122 5626 5130 5878 4722 4318 Succinylacetone 420 696 274 578 404 918 722 708 582 768 584 2012 972 578 1068 778 852 658 478 842 820 988 4402 3584 5064 4774 5938 4186 3164 1768 1262 1488 518 756 1176 692 714 718 594 624 Thyroxine 2460 2004 1732 1588 2184 2388 1468 1360 1440 1244 1436 1276 2476 2008 1240 1200 1446 1882 2140 1860 1436 1006 518 626 1476 1518 3702 3230 1462 1720 2252 1890 1708 1634 2822 2132 1600 1772 1274 0 Trans-Aconitic acid 2212 2054 1976 2094 3042 2546 2564 2046 2096 2114 2122 2026 2070 2044 2120 2424 2076 2158 2054 2476 1928 2308 2624 2780 2590 2472 3120 2432 2644 2558 2306 2698 2538 2074 2412 2550 2530 2562 0 2540 Trans-Ferulic acid 1202 974 1604 1632 1932 2026 1394 1578 1128 1126 1120 1062 1304 2064 1140 702 2334 2462 1332 1230 2234 1902 1286 1580 1604 1752 1348 2236 1628 1710 1194 1192 1272 1194 1604 2082 1272 978 3814 3524 Trimethylamine 36896 37920 240636 211294 24078 26916 26726 23832 16824 16236 29494 36334 187176 190198 16644 15120 24196 22588 156014 157424 91702 94946 29828 27906 66288 69498 88628 76594 28098 33204 33226 31972 9374 6758 23304 22660 14568 15424 7500 7804 Urea 2892 2616 3266 2914 2940 2544 3530 3062 3622 2908 3212 3102 3070 3010 4012 3058 2976 2830 3236 3252 3700 3982 1352 0 0 1758 0 2658 1480 2168 2822 2280 3112 2782 2874 2472 3260 2908 3728 3516 Ureidosuccinic acid 1666 1740 2566 3344 1862 1900 2112 1794 2060 1860 1644 1608 2180 2256 1524 1532 1726 1904 1616 1292 1668 1922 818 668 884 638 1352 1230 3046 2592 2638 2130 2618 2668 2306 1692 2262 1380 1536 1510 Uric acid 62914 57436 67224 92938 90254 26530 73872 85002 91906 125754 68338 60728 11488 64944 50020 66092 25336 58910 36914 93846 51684 76436 93748 96146 82332 89140 81772 83676 100018 129176 67774 72880 79120 100652 88628 93006 77698 89096 58256 61334 Uridine 2528 3190 3854 4214 2996 3040 3006 4074 0 2404 3244 3706 3636 3524 3278 2534 4290 2930 2832 2846 4392 4098 508 600 556 726 1970 1948 3968 3732 3148 3648 4058 4844 3614 3306 3686 2902 2748 2114 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name RT [min] m/z meas. M meas. Molecular Formula 1,3-Dimethyluric acid 7.17 197.06703 196.05975 C7H8N4O3 1-Methyladenosine 3.68 282.11992 281.11264 C11H15N5O4 1-Methylhistidine 1.68 170.09368 169.0864 C7H11N3O2 11a-Hydroxyprogesterone 10.15 331.22673 330.21946 C21H30O3 2,5-Furandicarboxylic acid 22 157.01727 156.00999 C6H4O5 2-Pyrrolidinone 19.59 86.06021 85.05293 C4H7NO 3,4,5-Trimethoxycinnamic acid 9.5 239.09149 238.08406 C12H14O5 3-Cresotinic acid 12.38 153.05453 152.04726 C8H8O3 3-Hexenedioic acid 3.39 145.04954 144.04226 C6H8O4 3-Indolepropionic acid 11.39 190.08646 189.0791 C11H11NO2 3-Methoxyphenylacetic acid 11.58 167.07025 166.06298 C9H10O3 3-Methylindole 7.32 132.08075 131.07348 C9H9N 3-Methylxanthine 6.3 167.0562 166.04892 C6H6N4O2 3b-Hydroxy-5-cholenoic acid 15.02 357.2795 374.28288 C24H38O3 4-Aminophenol 7.25 110.06006 109.05278 C6H7NO 4-Pyridoxic acid 6.15 184.06051 183.05324 C8H9NO4 5'-Methylthioadenosine 7.17 298.09689 297.08962 C11H15N5O3S 5-Hydroxy-L-tryptophan 6.71 221.09243 220.08515 C11H12N2O3 5-Hydroxyindoleacetic acid 6.44 192.06554 191.05828 C10H9NO3 9-Methyluric acid 6.34 183.05137 182.04409 C6H6N4O3 Acetaminophen 6.43 152.07054 151.06326 C8H9NO2 Acetaminophen glucuronide 6.44 328.1031 327.09581 C14H17NO8 Acetic acid 18.5 61.02855 60.02127 C2H4O2 Acetone 22.84 59.04929 58.04201 C3H6O Adenosine monophosphate 3.47 348.0709 347.06362 C10H14N5O7P Allantoin 7.19 159.04831 158.04103 C4H6N4O3 Alpha-N-phenylacetyl-L-glutamine 8.37 265.11839 264.11111 C13H16N2O4 Aniline 6.46 94.06527 93.058 C6H7N Aspartame 7.77 295.12904 294.12177 C14H18N2O5 Azelaic acid 10.07 211.09444 188.10507 C9H16O4 Benzaldehyde 6.49 107.04897 106.04169 C7H6O Benzocaine 7.77 166.08639 165.07912 C9H11NO2 Benzoic acid 4.46 123.04397 122.0367 C7H6O2 Cadaverine 14.69 103.12308 102.11581 C5H14N2 Caffeine 8.06 195.08772 194.08052 C8H10N4O2 Chlorpheniramine 15.98 275.13429 274.12701 C16H19ClN2 Cinnamic acid 6.49 149.05967 148.05236 C9H8O2 Cis-Aconitic acid 1.56 175.02552 174.01825 C6H6O6 Cortisol 11.07 363.21727 362.21 C21H30O5 Creatine 2.68 132.07661 131.06934 C4H9N3O2 Creatinine 2.67 114.06619 113.05892 C4H7N3O Dehydroascorbic acid 0.37 175.01905 174.01178 C6H6O6 Deoxycholic acid glycine conjugate 13.67 450.32257 449.31529 C26H43NO5 Deoxyguanosine 5.93 268.10427 267.09699 C10H13N5O4 DL-2-aminooctanoic acid 8.16 160.13322 159.12595 C8H17NO2 DUMP 3.32 309.04935 308.04207 C9H13N2O8P Elaidic acid 19.33 283.26352 282.25622 C18H34O2 Famotidine 12.37 338.05396 337.04668 C8H15N7O2S3 Glucosamine 6.84 180.08794 179.08066 C6H13NO5 Glycocholic acid 12.85 466.3182 465.31093 C26H43NO6 Heptadecanoic acid 7.68 271.26334 270.25607 C17H34O2 Hippuric acid 8.45 180.06559 179.0582 C9H9NO3 Homoveratric acid 9.74 197.081 196.07373 C10H12O4 Hypoxanthine 3.79 137.04575 136.03847 C5H4N4O Imidazole 3.36 69.04484 68.03756 C3H4N2 Indole 7.32 118.06502 117.05774 C8H7N Indole-3-carboxylic acid 2.86 162.0503 161.04302 C9H7NO2 Indoleacetic acid 10.53 176.07077 175.0635 C10H9NO2 Indoleacrylic acid 7.85 188.07071 187.06341 C11H9NO2 Indolelactic acid 9.75 206.08147 205.07419 C11H11NO3 Isobutyric acid 7.32 89.05979 88.05251 C4H8O2 Isovalerylcarnitine 7.7 246.17006 245.16278 C12H23NO4 Kynurenic acid 8.01 190.04994 189.04266 C10H7NO3 L-Acetylcarnitine 3.39 204.12317 203.11589 C9H17NO4 L-Arginine 2.65 175.11902 174.11174 C6H14N4O2 L-Carnitine 2.63 162.11258 161.1053 C7H15NO3 L-Glutamine 8.37 129.06598 146.06939 C5H10N2O3 L-Histidine 1.64 156.07697 155.06969 C6H9N3O2 L-Kynurenine 6.44 209.09219 208.08491 C10H12N2O3 L-Methionine 3.46 150.05835 149.05108 C5H11NO2S L-Norleucine 4.37 132.10189 131.09462 C6H13NO2 L-Phenylalanine 6.49 166.0862 165.07892 C9H11NO2 L-Proline 3.16 116.07062 115.06334 C5H9NO2 L-Tryptophan 7.32 205.09714 204.08986 C11H12N2O2 L-Valine 2.73 118.08628 117.07901 C5H11NO2 Linoleic acid 17.28 281.24783 280.24055 C18H32O2 m-Coumaric acid 4.5 165.05463 164.04735 C9H8O3 Methyl propenyl ketone 13.78 85.06488 84.0576 C5H8O N-Acetyl-L-phenylalanine 6.73 208.10022 207.09294 C11H13NO3 N-Acetylputrescine 19.81 131.11791 130.11063 C6H14N2O N-Methylhydantoin 7.31 115.05425 114.04697 C4H6N2O2 Niacinamide 3.57 123.05531 122.04803 C6H6N2O Normetanephrine 6.4 184.09679 183.08951 C9H13NO3 Nutriacholic acid 21.05 413.26715 390.27784 C24H38O4 o-Tyrosine 4.49 182.08129 181.07401 C9H11NO3 Oxalacetic acid 1.55 67.01243 132.0103 C4H4O5 Pantothenic acid 6.87 220.11817 219.11063 C9H17NO5 Paraxanthine 7.37 181.07198 180.06471 C7H8N4O2 PC(16:0/16:0) 16.27 756.5556 733.56484 C40H80NO8P PC(18:1(9Z)/18:1(9Z)) 18.32 786.60183 785.59455 C44H84NO8P Phenol 4.49 95.04921 94.04194 C6H6O Phenylacetic acid 9.63 137.05946 136.05218 C8H8O2 Phenylpropiolic acid 4.46 147.04412 146.03684 C9H6O2 Propanal 8.04 59.04924 58.04196 C3H6O Pyridoxal 5'-phosphate 0.65 248.03415 247.02687 C8H10NO6P Pyroglutamic acid 2.77 130.04987 129.0426 C5H7NO3 Pyruvaldehyde 7.25 73.02853 72.02125 C3H4O2 Rhamnose 9.7 165.07592 164.06864 C6H12O5 Salicyluric acid 7.55 196.06053 195.05326 C9H9NO4 Serotonin 4.22 177.10234 176.09507 C10H12N2O Sphinganine 12.6 302.30567 301.29839 C18H39NO2 Sphingosine 18.76 300.29016 299.28289 C18H37NO2 Succinylacetone 20.18 159.06529 158.05801 C7H10O4 Thyroxine 11.53 777.69522 776.68795 C15H11I4NO4 Trans-Aconitic acid 24.68 175.01874 174.01146 C6H6O6 Trans-Ferulic acid 6.18 195.065 194.05772 C10H10O4 Trimethylamine 7.86 60.08093 59.07365 C3H9N Urea 22.38 61.03884 60.03157 CH4N2O Ureidosuccinic acid 14.15 177.05468 176.04741 C5H8N2O5 Uric acid 3.69 169.03564 168.02837 C5H4N4O3 Uridine 14.14 245.07844 244.07117 C9H12N2O6 METABOLITES_END #END