#METABOLOMICS WORKBENCH SIMR_Core_Facility_20250803_030014 DATATRACK_ID:6244 STUDY_ID:ST004098 ANALYSIS_ID:AN006794 PROJECT_ID:PR002574 VERSION 1 CREATED_ON August 7, 2025, 3:05 pm #PROJECT PR:PROJECT_TITLE Metabolic-Immuno-Hormonal Crosstalk in Breast Cancer PR:PROJECT_TYPE LC-MS/MS PR:PROJECT_SUMMARY Breast cancer (BC) remains the leading cause of cancer-related death among women PR:PROJECT_SUMMARY in the Middle East and North Africa, with particularly high mortality in the PR:PROJECT_SUMMARY United Arab Emirates (UAE), mainly due to delayed diagnosis. This study aimed to PR:PROJECT_SUMMARY identify metabolic biomarkers associated with BC progression in the UAE PR:PROJECT_SUMMARY population. A total of 135 metabolites were detected using LC/MS-MS, of which 15 PR:PROJECT_SUMMARY were significantly different between the two groups (q-value < 0.05). Notably, 4 PR:PROJECT_SUMMARY metabolites including hypoxanthine, allantoic acid, 2-phenylbutyric acid, and PR:PROJECT_SUMMARY uridine were significantly upregulated in BC patients (FC > 1.5, q-value < PR:PROJECT_SUMMARY 0.05). However, 11 metabolites including vitamin D3, N-acetylputrescine, PR:PROJECT_SUMMARY 9-methyluric acid, thyroxine, indoleacetic acid, guanidine, L-arginine, PR:PROJECT_SUMMARY guanidinosuccinic acid, androstenedione, L-homocysteic acid, and PC PR:PROJECT_SUMMARY (18:1(9Z)/18:1(9Z)) were significantly downregulated in BC patients relative to PR:PROJECT_SUMMARY HC (FC=0.2-0.6, q-value < 0.05). Further analysis was conducted to identify PR:PROJECT_SUMMARY specific biomarkers between early and late-stage BC. Compared to HC, L-arginine, PR:PROJECT_SUMMARY guanidine, isocitric acid, guanidinosuccinic acid, indoleacetic acid, PR:PROJECT_SUMMARY ethanolamine, diethanolamine, and thyroxine levels were significantly (q-value < PR:PROJECT_SUMMARY 0.05) downregulated only in early BC patients reflecting altered metabolic PR:PROJECT_SUMMARY pathways critical to early tumor development particularly those involved in PR:PROJECT_SUMMARY amino acid and energy metabolism. In late stage BC, pipecolic acid and estradiol PR:PROJECT_SUMMARY were found to be significantly (q-value < 0.05) increased only in patients with PR:PROJECT_SUMMARY late-stage BC compared to HC (healhty control), indicating an enhanced lysine PR:PROJECT_SUMMARY degradation and hormonal dysregulation. However, PC (18:1(9Z)/18:1(9Z)), urea, PR:PROJECT_SUMMARY androstenedione, 9-methyluric acid were significantly (q-value < 0.05) reduced PR:PROJECT_SUMMARY in late BC patients compared to HC indicating metabolic reprogramming that favor PR:PROJECT_SUMMARY tumor progression. Hypoxanthine and allantoic acid were significantly PR:PROJECT_SUMMARY upregulated in both early- and late-stage BC. Vitamin D3, N-acetylputrescine, PR:PROJECT_SUMMARY urocanic acid, L-homocysteic acid were significantly downregulated in both PR:PROJECT_SUMMARY early- and late-stage BC. Further, significant increase (FC=4.75, q-value < PR:PROJECT_SUMMARY 0.05) in biotin levels was observed in patients with high proliferative tumor PR:PROJECT_SUMMARY (Ki-67 > 14%) compared to patients with low proliferative (Ki-67 < 14%), PR:PROJECT_SUMMARY indicating that this metabolite is important for cancer cell proliferation and PR:PROJECT_SUMMARY further investigations are warranted to identify its role in BC cells PR:PROJECT_SUMMARY proliferation. All these alterations indicates that the tumor is in increased PR:PROJECT_SUMMARY demand for specific metabolites to support rapid proliferation and survival, PR:PROJECT_SUMMARY highlighting potential opportunity for biomarker development and therapeutic PR:PROJECT_SUMMARY intervention. Collectively, the metabolomics analysis revealed significant PR:PROJECT_SUMMARY metabolic alterations between BC patients and HC, with distinct upregulation and PR:PROJECT_SUMMARY downregulation of key metabolites linked to tumor progression, proliferation, PR:PROJECT_SUMMARY and stage-specific metabolic reprogramming. The main metabolic pathway altered PR:PROJECT_SUMMARY in BC patients is amino acid metabolism, particularly arginine metabolism, PR:PROJECT_SUMMARY tryptophan metabolism, and lysine metabolism. These pathways are critical for PR:PROJECT_SUMMARY providing biosynthetic precursors, supporting energy demands, and facilitating PR:PROJECT_SUMMARY tumor proliferation and progression, making them potential targets for biomarker PR:PROJECT_SUMMARY development and therapeutic intervention. PR:INSTITUTE Sharjah Institute for Medical Research 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 Metabolic-Immuno-Hormonal Crosstalk in Breast Cancer ST:STUDY_TYPE LC/MS/MS ST:STUDY_SUMMARY Breast cancer (BC) remains the leading cause of cancer-related death among women ST:STUDY_SUMMARY in the Middle East and North Africa, with particularly high mortality in the ST:STUDY_SUMMARY United Arab Emirates (UAE), mainly due to delayed diagnosis. This study aimed to ST:STUDY_SUMMARY identify metabolic biomarkers associated with BC progression in the UAE ST:STUDY_SUMMARY population. A total of 135 metabolites were detected using LC/MS-MS, of which 15 ST:STUDY_SUMMARY were significantly different between the two groups (q-value < 0.05). Notably, 4 ST:STUDY_SUMMARY metabolites including hypoxanthine, allantoic acid, 2-phenylbutyric acid, and ST:STUDY_SUMMARY uridine were significantly upregulated in BC patients (FC > 1.5, q-value < ST:STUDY_SUMMARY 0.05). However, 11 metabolites including vitamin D3, N-acetylputrescine, ST:STUDY_SUMMARY 9-methyluric acid, thyroxine, indoleacetic acid, guanidine, L-arginine, ST:STUDY_SUMMARY guanidinosuccinic acid, androstenedione, L-homocysteic acid, and PC ST:STUDY_SUMMARY (18:1(9Z)/18:1(9Z)) were significantly downregulated in BC patients relative to ST:STUDY_SUMMARY HC (FC=0.2-0.6, q-value < 0.05). Further analysis was conducted to identify ST:STUDY_SUMMARY specific biomarkers between early and late-stage BC. Compared to HC (healhty ST:STUDY_SUMMARY control), L-arginine, guanidine, isocitric acid, guanidinosuccinic acid, ST:STUDY_SUMMARY indoleacetic acid, ethanolamine, diethanolamine, and thyroxine levels were ST:STUDY_SUMMARY significantly (q-value < 0.05) downregulated only in early BC patients ST:STUDY_SUMMARY reflecting altered metabolic pathways critical to early tumor development ST:STUDY_SUMMARY particularly those involved in amino acid and energy metabolism. In late stage ST:STUDY_SUMMARY BC, pipecolic acid and estradiol were found to be significantly (q-value < 0.05) ST:STUDY_SUMMARY increased only in patients with late-stage BC compared to HC, indicating an ST:STUDY_SUMMARY enhanced lysine degradation and hormonal dysregulation. However, PC ST:STUDY_SUMMARY (18:1(9Z)/18:1(9Z)), urea, androstenedione, 9-methyluric acid were significantly ST:STUDY_SUMMARY (q-value < 0.05) reduced in late BC patients compared to HC indicating metabolic ST:STUDY_SUMMARY reprogramming that favor tumor progression. Hypoxanthine and allantoic acid were ST:STUDY_SUMMARY significantly upregulated in both early- and late-stage BC. Vitamin D3, ST:STUDY_SUMMARY N-acetylputrescine, urocanic acid, L-homocysteic acid were significantly ST:STUDY_SUMMARY downregulated in both early- and late-stage BC. Further, significant increase ST:STUDY_SUMMARY (FC=4.75, q-value < 0.05) in biotin levels was observed in patients with high ST:STUDY_SUMMARY proliferative tumor (Ki-67 > 14%) compared to patients with low proliferative ST:STUDY_SUMMARY (Ki-67 < 14%), indicating that this metabolite is important for cancer cell ST:STUDY_SUMMARY proliferation and further investigations are warranted to identify its role in ST:STUDY_SUMMARY BC cells proliferation. All these alterations indicates that the tumor is in ST:STUDY_SUMMARY increased demand for specific metabolites to support rapid proliferation and ST:STUDY_SUMMARY survival, highlighting potential opportunity for biomarker development and ST:STUDY_SUMMARY therapeutic intervention. Collectively, the metabolomics analysis revealed ST:STUDY_SUMMARY significant metabolic alterations between BC patients and HC, with distinct ST:STUDY_SUMMARY upregulation and downregulation of key metabolites linked to tumor progression, ST:STUDY_SUMMARY proliferation, and stage-specific metabolic reprogramming. The main metabolic ST:STUDY_SUMMARY pathway altered in BC patients is amino acid metabolism, particularly arginine ST:STUDY_SUMMARY metabolism, tryptophan metabolism, and lysine metabolism. These pathways are ST:STUDY_SUMMARY critical for providing biosynthetic precursors, supporting energy demands, and ST:STUDY_SUMMARY facilitating tumor proliferation and progression, making them potential targets ST:STUDY_SUMMARY for biomarker development and therapeutic intervention. ST:INSTITUTE Sharjah Institute for Medical Research 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 - Sample 01-13615 Diagnosis:Breast cancer | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 01-13615 SUBJECT_SAMPLE_FACTORS - Sample 02-13616 Diagnosis:Breast cancer | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 02-13616 SUBJECT_SAMPLE_FACTORS - Sample 03-13617 Diagnosis:Breast cancer | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 03-13617 SUBJECT_SAMPLE_FACTORS - Sample 04-13618 Diagnosis:Breast cancer | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 04-13618 SUBJECT_SAMPLE_FACTORS - Sample 05-13619 Diagnosis:Breast cancer | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 05-13619 SUBJECT_SAMPLE_FACTORS - Sample 06-13620 Diagnosis:Breast cancer | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 06-13620 SUBJECT_SAMPLE_FACTORS - Sample 07-13621 Diagnosis:Breast cancer | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 07-13621 SUBJECT_SAMPLE_FACTORS - Sample 08-13622 Diagnosis:Breast cancer | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 08-13622 SUBJECT_SAMPLE_FACTORS - Sample 09-13623 Diagnosis:Breast cancer | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 09-13623 SUBJECT_SAMPLE_FACTORS - Sample 10-13624 Diagnosis:Breast cancer | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 10-13624 SUBJECT_SAMPLE_FACTORS - Sample 11-13625 Diagnosis:Breast cancer | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 11-13625 SUBJECT_SAMPLE_FACTORS - Sample 12-13626 Diagnosis:Breast cancer | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 12-13626 SUBJECT_SAMPLE_FACTORS - Sample 13-13627 Diagnosis:Breast cancer | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 13-13627 SUBJECT_SAMPLE_FACTORS - Sample 14-13628 Diagnosis:Breast cancer | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 14-13628 SUBJECT_SAMPLE_FACTORS - Sample 15-13629 Diagnosis:Breast cancer | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 15-13629 SUBJECT_SAMPLE_FACTORS - Sample 16-13630 Diagnosis:Breast cancer | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 16-13630 SUBJECT_SAMPLE_FACTORS - Sample 17-13632 Diagnosis:Breast cancer | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 17-13632 SUBJECT_SAMPLE_FACTORS - Sample 18-13633 Diagnosis:Breast cancer | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 18-13633 SUBJECT_SAMPLE_FACTORS - Sample 19-13634 Diagnosis:Breast cancer | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 19-13634 SUBJECT_SAMPLE_FACTORS - Sample 20-13635 Diagnosis:Breast cancer | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 20-13635 SUBJECT_SAMPLE_FACTORS - Sample 21-13636 Diagnosis:Breast cancer | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 21-13636 SUBJECT_SAMPLE_FACTORS - Sample 22-13637 Diagnosis:Breast cancer | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 22-13637 SUBJECT_SAMPLE_FACTORS - Sample 23-13638 Diagnosis:Breast cancer | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 23-13638 SUBJECT_SAMPLE_FACTORS - Sample 24-13639 Diagnosis:Breast cancer | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 24-13639 SUBJECT_SAMPLE_FACTORS - Sample 25-13640 Diagnosis:Breast cancer | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 25-13640 SUBJECT_SAMPLE_FACTORS - Sample 26-13641 Diagnosis:Breast cancer | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 26-13641 SUBJECT_SAMPLE_FACTORS - Sample 27-13642 Diagnosis:Breast cancer | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 27-13642 SUBJECT_SAMPLE_FACTORS - Sample 28-13643 Diagnosis:Breast cancer | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 28-13643 SUBJECT_SAMPLE_FACTORS - Sample 29-13644 Diagnosis:Breast cancer | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 29-13644 SUBJECT_SAMPLE_FACTORS - Sample 30-13645 Diagnosis:Breast cancer | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 30-13645 SUBJECT_SAMPLE_FACTORS - Sample 31-13646 Diagnosis:Breast cancer | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 31-13646 SUBJECT_SAMPLE_FACTORS - Sample 32-13647 Diagnosis:Breast cancer | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 32-13647 SUBJECT_SAMPLE_FACTORS - Sample 33-13649 Diagnosis:Breast cancer | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 33-13649 SUBJECT_SAMPLE_FACTORS - Sample 34-13650 Diagnosis:Breast cancer | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 34-13650 SUBJECT_SAMPLE_FACTORS - Sample 40-13656 Diagnosis:Breast cancer | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 40-13656 SUBJECT_SAMPLE_FACTORS - Sample 35-13651 Diagnosis:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 35-13651 SUBJECT_SAMPLE_FACTORS - Sample 36-13652 Diagnosis:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 36-13652 SUBJECT_SAMPLE_FACTORS - Sample 37-13653 Diagnosis:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 37-13653 SUBJECT_SAMPLE_FACTORS - Sample 38-13654 Diagnosis:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 38-13654 SUBJECT_SAMPLE_FACTORS - Sample 39-13655 Diagnosis:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 39-13655 SUBJECT_SAMPLE_FACTORS - Sample 41-13657 Diagnosis:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 41-13657 SUBJECT_SAMPLE_FACTORS - Sample 42-13658 Diagnosis:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 42-13658 SUBJECT_SAMPLE_FACTORS - Sample 43-13659 Diagnosis:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 43-13659 SUBJECT_SAMPLE_FACTORS - Sample 44-13660 Diagnosis:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 44-13660 SUBJECT_SAMPLE_FACTORS - Sample 45-13661 Diagnosis:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 45-13661 SUBJECT_SAMPLE_FACTORS - Sample 46-13662 Diagnosis:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 46-13662 SUBJECT_SAMPLE_FACTORS - Sample 47-13663 Diagnosis:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 47-13663 SUBJECT_SAMPLE_FACTORS - Sample 48-13664 Diagnosis:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 48-13664 SUBJECT_SAMPLE_FACTORS - Sample 49-13666 Diagnosis:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 49-13666 SUBJECT_SAMPLE_FACTORS - Sample 50-13667 Diagnosis:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 50-13667 SUBJECT_SAMPLE_FACTORS - Sample 51-13668 Diagnosis:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 51-13668 SUBJECT_SAMPLE_FACTORS - Sample 52-13669 Diagnosis:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 52-13669 SUBJECT_SAMPLE_FACTORS - Sample 53-13670 Diagnosis:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 53-13670 SUBJECT_SAMPLE_FACTORS - Sample 54-13671 Diagnosis:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 54-13671 SUBJECT_SAMPLE_FACTORS - Sample 55-13672 Diagnosis:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 55-13672 SUBJECT_SAMPLE_FACTORS - Sample 56-13673 Diagnosis:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 56-13673 SUBJECT_SAMPLE_FACTORS - Sample 57-13674 Diagnosis:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 57-13674 SUBJECT_SAMPLE_FACTORS - Sample 58-13675 Diagnosis:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 58-13675 SUBJECT_SAMPLE_FACTORS - Sample 59-13676 Diagnosis:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 59-13676 SUBJECT_SAMPLE_FACTORS - Sample 60-13677 Diagnosis:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 60-13677 SUBJECT_SAMPLE_FACTORS - Sample 61-13678 Diagnosis:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 61-13678 SUBJECT_SAMPLE_FACTORS - Sample 62-13679 Diagnosis:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 62-13679 SUBJECT_SAMPLE_FACTORS - Sample 63-13680 Diagnosis:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 63-13680 SUBJECT_SAMPLE_FACTORS - Sample 64-13681 Diagnosis:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 64-13681 SUBJECT_SAMPLE_FACTORS - Sample 65-13682 Diagnosis:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=Sample 65-13682 #COLLECTION CO:COLLECTION_SUMMARY The study comprised 35 BC patients and 30 healthy individuals. Blood samples CO:COLLECTION_SUMMARY were collected in EDTA tubes and centrifuged at 3000 RPM for 15 min at 4º C. CO:COLLECTION_SUMMARY The plasma was collected and stored in -80º C. CO:SAMPLE_TYPE Blood (plasma) CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY No treatment was given. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 100 µl plasma was mixed with 300 µl methanol (≥99.9 %, LC-MS CHROMASOLV). SP:SAMPLEPREP_SUMMARY The samples were incubated for 10 min and then vortexed and centrifuged at 15000 SP:SAMPLEPREP_SUMMARY RPM at 4º C. The supernatants were collected and evaporated using a speed vac SP:SAMPLEPREP_SUMMARY (Genevac EZ-2 plus, Ipswich, UK). The extract samples were resuspended with SP:SAMPLEPREP_SUMMARY 200uL of 0.1% formic acid in deionized water-LC-MS CHROMASOLV from Honeywell SP:SAMPLEPREP_SUMMARY (Wunstorfer Strasse, Seelze, Germany) and vortexed for 2 min to be mixed SP:SAMPLEPREP_SUMMARY totally. Finally, the samples were filtered using a hydrophilic nylon syringe SP:SAMPLEPREP_SUMMARY filter of 0.45 µm pore size and returned to the glass insert within LC glass SP:SAMPLEPREP_SUMMARY vials. The quality control (QC) sample was prepared by pooling the same volume SP:SAMPLEPREP_SUMMARY (10 μL) of each sample, and all samples were placed in the autosampler at a SP:SAMPLEPREP_SUMMARY 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 LC-QTOF 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. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS AU MS_METABOLITE_DATA_START Samples Sample 01-13615 Sample 02-13616 Sample 03-13617 Sample 04-13618 Sample 05-13619 Sample 06-13620 Sample 07-13621 Sample 08-13622 Sample 09-13623 Sample 10-13624 Sample 11-13625 Sample 12-13626 Sample 13-13627 Sample 14-13628 Sample 15-13629 Sample 16-13630 Sample 17-13632 Sample 18-13633 Sample 19-13634 Sample 20-13635 Sample 21-13636 Sample 22-13637 Sample 23-13638 Sample 24-13639 Sample 25-13640 Sample 26-13641 Sample 27-13642 Sample 28-13643 Sample 29-13644 Sample 30-13645 Sample 31-13646 Sample 32-13647 Sample 33-13649 Sample 34-13650 Sample 40-13656 Sample 35-13651 Sample 36-13652 Sample 37-13653 Sample 38-13654 Sample 39-13655 Sample 41-13657 Sample 42-13658 Sample 43-13659 Sample 44-13660 Sample 45-13661 Sample 46-13662 Sample 47-13663 Sample 48-13664 Sample 49-13666 Sample 50-13667 Sample 51-13668 Sample 52-13669 Sample 53-13670 Sample 54-13671 Sample 55-13672 Sample 56-13673 Sample 57-13674 Sample 58-13675 Sample 59-13676 Sample 60-13677 Sample 61-13678 Sample 62-13679 Sample 63-13680 Sample 64-13681 Sample 65-13682 Factors Diagnosis:Breast cancer | Sample source:Human plasma Diagnosis:Breast cancer | Sample source:Human plasma Diagnosis:Breast cancer | Sample source:Human plasma Diagnosis:Breast cancer | Sample source:Human plasma Diagnosis:Breast cancer | Sample source:Human plasma Diagnosis:Breast cancer | Sample source:Human plasma Diagnosis:Breast cancer | Sample source:Human plasma Diagnosis:Breast cancer | Sample source:Human plasma Diagnosis:Breast cancer | Sample source:Human plasma Diagnosis:Breast cancer | Sample source:Human plasma Diagnosis:Breast cancer | Sample source:Human plasma Diagnosis:Breast cancer | Sample source:Human plasma Diagnosis:Breast cancer | Sample source:Human plasma Diagnosis:Breast cancer | Sample source:Human plasma Diagnosis:Breast cancer | Sample source:Human plasma Diagnosis:Breast cancer | Sample source:Human plasma Diagnosis:Breast cancer | Sample source:Human plasma Diagnosis:Breast cancer | Sample source:Human plasma Diagnosis:Breast cancer | Sample source:Human plasma Diagnosis:Breast cancer | Sample source:Human plasma Diagnosis:Breast cancer | Sample source:Human plasma Diagnosis:Breast cancer | Sample source:Human plasma Diagnosis:Breast cancer | Sample source:Human plasma Diagnosis:Breast cancer | Sample source:Human plasma Diagnosis:Breast cancer | Sample source:Human plasma Diagnosis:Breast cancer | Sample source:Human plasma Diagnosis:Breast cancer | Sample source:Human plasma Diagnosis:Breast cancer | Sample source:Human plasma Diagnosis:Breast cancer | Sample source:Human plasma Diagnosis:Breast cancer | Sample source:Human plasma Diagnosis:Breast cancer | Sample source:Human plasma Diagnosis:Breast cancer | Sample source:Human plasma Diagnosis:Breast cancer | Sample source:Human plasma Diagnosis:Breast cancer | Sample source:Human plasma Diagnosis:Breast cancer | Sample source:Human plasma Diagnosis:Control | Sample source:Human plasma Diagnosis:Control | Sample source:Human plasma Diagnosis:Control | Sample source:Human plasma Diagnosis:Control | Sample source:Human plasma Diagnosis:Control | Sample source:Human plasma Diagnosis:Control | Sample source:Human plasma Diagnosis:Control | Sample source:Human plasma Diagnosis:Control | Sample source:Human plasma Diagnosis:Control | Sample source:Human plasma Diagnosis:Control | Sample source:Human plasma Diagnosis:Control | Sample source:Human plasma Diagnosis:Control | Sample source:Human plasma Diagnosis:Control | Sample source:Human plasma Diagnosis:Control | Sample source:Human plasma Diagnosis:Control | Sample source:Human plasma Diagnosis:Control | Sample source:Human plasma Diagnosis:Control | Sample source:Human plasma Diagnosis:Control | Sample source:Human plasma Diagnosis:Control | Sample source:Human plasma Diagnosis:Control | Sample source:Human plasma Diagnosis:Control | Sample source:Human plasma Diagnosis:Control | Sample source:Human plasma Diagnosis:Control | Sample source:Human plasma Diagnosis:Control | Sample source:Human plasma Diagnosis:Control | Sample source:Human plasma Diagnosis:Control | Sample source:Human plasma Diagnosis:Control | Sample source:Human plasma Diagnosis:Control | Sample source:Human plasma Diagnosis:Control | Sample source:Human plasma Diagnosis:Control | Sample source:Human plasma (R)-Lipoic acid 2160 1560 1844 2538 1192 1314 3042 2194 3378 1418 2442 1920 1946 2230 1948 2042 1454 2670 1948 1378 1514 1702 3840 1944 2500 1744 1974 2972 1586 1676 1448 2274 1474 1790 2290 1610 1638 1898 1546 1566 1942 1528 2090 2370 1368 2106 1270 2826 2428 1674 2422 1886 4292 1696 1564 2156 2500 1512 1722 2560 2530 2024 2568 1978 1638 1-Methyladenosine 5412 8304 6638 4242 9358 3554 6904 6836 11092 5266 2220 8638 5758 6788 2286 5850 9434 4124 6188 2648 3078 5200 4642 9646 1430 2890 11052 5364 6986 14600 5010 5028 6822 7818 14236 3770 3980 7568 8022 8450 5062 8482 9622 9776 11550 10090 12154 7566 12360 9940 6476 7668 8118 9054 10220 8526 12370 6682 12280 8232 0 0 7112 12888 0 11a-Hydroxyprogesterone 2734 2808 1642 2758 1780 1414 2252 3730 1474 2200 1966 5374 2606 1896 1276 2034 1600 1714 2352 0 1812 2838 0 2052 1322 0 3424 2278 2644 3456 0 4192 1882 2016 2510 2198 2500 2762 1944 2372 2076 2104 2514 2672 2638 1982 1544 2070 4062 2278 4170 1572 2388 2344 2388 3138 4732 1790 0 2024 3322 2586 2464 3168 2694 2'-Deoxyguanosine 5'-monophosphate 2230 4010 3400 7170 3376 2050 8800 5698 5112 6022 38774 2156 4158 6480 2358 19646 6262 946 3866 29536 24076 19790 9650 3890 39784 19232 11042 22720 7160 2872 2222 20078 5978 5494 1020 7552 5068 7138 3672 1212 1874 2354 2740 2472 1838 2706 2252 2390 1896 2022 3230 4856 2504 3988 4400 2922 2106 10428 3964 4992 9748 4090 6234 51810 1154 2,5-Furandicarboxylic acid 1472 1222 2128 478 2406 0 974 730 2436 1370 0 2014 1222 648 208 1956 1392 154 1226 294 144 1224 0 500 0 942 1644 1208 1082 792 538 876 1604 1150 1084 1714 1876 1314 870 1092 1410 1176 1424 1312 862 640 896 1202 1096 710 1458 742 980 834 1534 1742 1266 1380 936 1022 910 1608 778 1300 944 2-Hydroxyadenine 588 860 118 488 782 182 1092 766 124 570 408 0 926 978 348 1006 498 0 332 372 318 646 390 1386 396 468 942 742 880 1092 672 730 556 1116 996 710 390 460 630 610 744 434 522 914 850 848 552 722 728 734 486 906 750 562 802 694 650 290 596 654 766 772 656 600 1014 2-Methyl-3-ketovaleric acid 1296 1402 1986 0 1460 940 2324 1646 2066 2016 1150 1526 1358 2060 1388 2108 1832 862 1624 1084 1216 1760 0 2292 1130 1260 1370 1606 2078 1948 1018 2086 1840 1716 2038 1478 1362 2058 1950 1840 2068 1634 1412 2088 1654 2222 1998 1636 1932 1466 1568 1572 2390 1552 1850 2182 1424 1692 1518 1970 3270 1876 2140 1818 1786 2-Phenylbutyric acid 1856 2686 4368 5222 3666 1338 6462 5906 7800 7480 3714 6812 5028 6556 2728 5576 7720 4438 10638 5312 3166 4200 8686 9526 3124 2296 6150 6076 7520 3492 3348 5452 4112 3868 4804 3294 3012 4692 4822 4276 4168 4324 5886 2900 3582 2972 3368 2416 1674 2332 1458 2202 4722 4496 2336 3762 2694 2090 1668 3184 3172 2828 4186 3882 4520 2-Pyrrolidinone 3310 3970 4438 4080 3522 0 4078 3568 6148 3554 4492 4448 4628 3884 4054 3358 5354 3970 2546 3348 2596 2938 2970 2732 3658 3030 2418 5380 3200 3898 3180 4230 3392 2428 2492 3066 3490 3324 2874 3030 3716 4366 3720 2340 2938 2926 3264 4354 3288 3666 3546 3812 2394 3536 3566 2968 3662 3794 3532 3670 5840 3098 3258 3338 2968 3,4,5-Trimethoxycinnamic acid 13772 4272 57914 76918 52020 9172 24000 17746 3338 11120 21094 32856 75104 47796 58250 24006 5512 27462 33100 44208 10046 22258 5966 14178 4292 48052 15452 16116 23030 5334 6672 5320 9752 28606 47902 4226 5956 4612 42096 2088 2322 14076 71268 18766 54880 6586 36522 45348 65330 16060 68724 80320 46016 19994 9332 48062 1182 40208 20008 61408 25954 42226 16308 17344 2832 3,7-Dimethyluric acid 1452 1276 1576 1674 1972 828 1274 816 168 1346 160 3116 1142 746 612 4752 0 1304 3550 1204 2666 3612 0 1140 1000 262 3158 0 1440 1008 134 942 1298 268 1252 1336 1126 1050 370 0 936 1680 926 1674 3860 1824 4222 1138 848 1012 498 140 1084 1224 1612 1142 2242 668 3756 3412 468 3840 3770 3228 4562 3-Hexenedioic acid 14602 16498 18946 17644 17628 7380 15422 23730 14236 18292 9520 24706 13990 9578 11448 26042 15932 13818 21516 15334 7548 18128 9692 13380 9114 24430 18358 28646 18580 40416 13730 11756 18158 19368 19548 12424 23610 15320 12264 18672 12418 17992 18090 21518 17538 27430 17956 20226 17022 15366 5696 13778 16852 24116 17036 21162 18228 11300 20420 32666 18556 25868 16440 21050 19394 3-Hydroxy-4-methoxycinnamic aicd 1372 1436 1048 1396 1128 0 3250 2374 2294 2156 544 2508 1272 1202 0 1646 3008 0 1946 1374 980 1698 602 1616 0 1672 1276 1066 1202 1932 1624 1360 1490 1228 1678 1300 1810 1630 1324 2090 1830 1456 1378 1514 956 1436 582 1444 2634 1880 1592 0 1316 694 1214 1758 652 870 1272 1742 1580 1554 1304 1722 1772 3-Indolepropionic acid 3214 1282 652 556 262 210 640 1188 818 5426 738 1168 30880 1246 0 1748 6624 798 960 1856 1486 3506 0 3932 468 2180 0 748 1942 0 246 1038 2004 1238 510 3096 1260 2810 3962 690 3540 3994 3264 1474 2542 5330 1338 1256 3758 8066 1782 2970 382 2090 1112 1200 752 0 2032 838 3586 1598 726 5444 1114 3-Methylindole 18340 15862 20672 18748 18390 10158 31494 18172 30024 28934 12060 22082 18590 22260 12634 20180 23796 11682 27298 13136 15562 24308 23132 27950 12502 17350 20744 31720 25596 19430 14690 27694 29520 26210 24144 29434 22074 27938 22766 24828 36684 28218 18030 23666 26130 24414 28404 26222 30200 21636 31872 25642 42392 23306 20724 28932 25504 21316 25852 26358 31638 26534 25316 26956 25454 3b-Hydroxy-5-cholenoic acid 22750 7234 157536 24530 1018 3062 17224 5392 453482 3650 9742 84222 26842 1470 3546 16350 5380 3976 73834 2332 6044 12132 24128 5242 12588 2796 7528 3424 32338 105306 17466 18614 10944 2960 1448 5404 3946 5964 23188 794 61324 10504 8948 12370 137704 32884 3958 2738 8646 4548 49238 9410 16662 6052 8328 20082 2134 3886 15194 6994 4514 2354 58510 53532 1750 4-Hydroxy-3-methylbenzoic acid 908 952 670 748 702 0 1580 804 1780 1018 440 1854 630 746 148 874 1444 0 762 1130 590 786 470 906 496 1174 724 414 1066 680 832 644 1120 634 1390 774 726 962 642 778 942 986 1134 1448 1228 1140 336 1000 1292 810 1012 722 1128 572 982 480 624 454 698 1344 1268 1274 876 740 1174 5'-Methylthioadenosine 3698 3628 8088 3972 3682 1242 6504 2574 3844 5228 1000 5386 1658 3146 1450 5074 2468 1984 2572 1004 1064 3204 3308 3682 1126 1852 7126 1896 4918 5008 3568 2444 2658 3792 3616 3172 3902 2322 1854 2150 3046 2996 2192 2724 2682 2412 4042 2320 2972 4032 4712 2820 4172 2118 2372 1970 2826 2534 1990 1798 1944 1922 3022 3474 2400 5-Aminolevulinic acid 448 718 1076 710 526 374 708 418 1254 810 0 0 0 538 572 430 458 404 858 0 0 112 0 382 166 0 0 672 136 2324 494 700 826 274 1340 906 610 784 594 882 592 510 572 572 710 674 0 904 400 678 472 518 1134 452 374 668 564 530 696 644 330 522 634 460 756 5-Hydroxy-L-tryptophan 2450 3600 1650 2778 2556 1366 4570 2708 3550 5484 1294 7198 2308 3554 1966 2474 3140 2102 4958 960 2056 3954 3010 4906 840 976 3590 5692 4162 5376 2090 3388 6852 6004 5198 5570 3640 4486 5792 4252 5820 7172 4394 3712 8076 2136 5240 5148 4476 4146 2408 5186 11576 5390 3022 5952 1626 4338 4206 3398 3730 5122 4926 5112 2728 5-Hydroxyindoleacetic acid 6350 11288 8348 9670 7978 5092 11622 5570 16456 12402 4518 17720 6460 9520 3836 15692 14258 6750 10864 5370 5298 10334 7172 10972 4802 9514 25294 6514 13996 11684 6828 7242 11352 7432 6124 7946 8422 6950 9366 10250 9964 12940 5404 5152 10504 8334 6342 9708 9086 10324 9378 5080 6896 5630 7774 6070 8350 8936 9502 7324 7346 9342 6768 11692 9914 5-Hydroxytryptophol 248 810 0 964 1572 538 780 0 0 914 900 798 954 890 576 606 382 1068 1052 266 606 1056 712 1480 676 902 0 542 0 650 0 0 818 0 322 1048 630 288 1112 704 552 724 1094 758 1012 522 752 0 548 792 1182 0 944 608 614 1458 888 536 678 0 1400 756 0 902 806 5-Methoxytryptophol 1088 1792 1758 2332 1254 616 1722 1506 2110 1536 840 1122 808 1318 502 1586 1304 866 2480 1354 962 864 1462 1510 840 0 806 1166 2074 582 486 1960 850 6136 1346 1202 1212 964 1590 2350 1210 826 1184 280 1808 1570 1738 1098 640 1086 848 758 1508 2050 1178 1536 2652 1560 280 1504 2494 1182 2228 1360 1650 6-(Methylamino) purine 1972 3256 2234 110 2802 808 2872 3568 3006 1942 160 3350 1602 3424 620 3090 3218 876 1488 1544 946 1676 1810 2978 610 1398 3342 1602 2414 4534 2516 1436 2876 2232 5510 1684 1276 2558 1976 2170 1544 3078 3396 3372 3832 4130 3404 1344 3688 2928 1658 2838 3342 3654 3290 3256 3106 3124 4308 2744 0 0 3066 3976 0 7-Methylguanine 836 786 956 338 1114 0 1138 1384 1386 1214 0 1278 1028 658 0 1022 1230 0 1168 564 560 906 0 746 0 0 1782 0 1028 978 1096 1542 1104 966 1632 894 444 1640 724 878 342 758 528 946 736 1212 1006 1056 1198 486 968 970 1204 764 834 1384 1208 986 1670 1162 1480 1184 760 1350 726 7-Methylxanthine 694 2210 0 514 1332 548 1394 320 0 1394 366 3406 344 878 538 2634 0 978 3030 966 1456 4582 208 932 240 0 1422 0 2020 488 0 540 1898 2772 850 1468 930 1890 3530 484 1962 930 860 1308 4816 1110 1476 1456 1378 1262 846 332 734 1326 1200 1250 1106 1628 1768 1792 1208 1978 2012 2680 3482 8,11,14-Eicosatrienoic acid 822 0 1544 680 616 492 858 682 588 936 604 574 412 630 618 540 490 640 404 552 414 696 348 0 176 340 1032 630 808 498 786 440 448 812 160 550 1300 628 514 954 466 574 594 692 448 242 170 390 184 468 316 448 318 318 160 704 902 0 488 0 578 194 532 704 224 9-Methyluric acid 1172 1090 634 1410 1240 584 1510 574 260 1450 278 450 936 922 1082 2730 284 134 614 622 1068 1966 494 1408 496 290 2798 0 672 662 0 520 654 404 3056 2408 582 1086 880 0 542 1242 982 1096 2912 1186 1400 1104 1472 2502 710 0 1888 1040 1846 1892 1120 1558 4108 2146 670 2662 3024 2720 4582 Adenine 1396 1862 2106 1112 1450 536 3064 1038 1930 1578 356 2662 868 1338 514 2092 1068 648 1026 260 762 1450 1548 1072 306 716 2180 686 1582 1384 1214 1104 1238 1532 1446 1094 960 1200 1018 796 990 1288 1020 910 1104 1272 1286 700 1056 2076 1024 892 1032 1080 1252 880 682 826 678 1094 1070 782 1306 1730 830 Adenosine 10164 566 1358 700 472 146 388 400 242 598 0 398 186 1278 0 860 552 0 664 0 188 2748 2358 484 248 0 418 714 346 604 208 736 524 538 410 878 920 866 456 324 270 308 396 386 728 486 176 224 392 214 358 626 570 0 314 460 314 958 442 320 0 378 578 1738 0 ADP 418 444 348 748 202 312 346 598 546 904 1346 270 280 476 402 938 440 126 290 680 0 0 442 356 0 0 530 1004 310 0 250 1682 286 468 0 1138 468 702 320 128 324 316 430 0 316 290 266 280 282 324 194 420 296 290 404 334 436 308 502 546 774 520 954 1782 0 Aldosterone 2890 4826 3516 4524 4374 1236 2910 3474 2462 3740 2156 2500 2632 3664 2420 3600 5216 944 5820 2778 894 2178 0 4464 958 3040 3380 4010 1634 3374 0 4394 2452 5702 2482 4266 7300 5004 5364 5180 3580 4778 3930 2922 4998 2250 0 4240 3362 5172 4852 4508 3016 3598 3098 2554 1938 3410 2314 2494 5332 5474 4296 4274 2436 All-trans-retinoic acid 1426 1176 788 1234 1526 410 0 1488 774 1010 790 754 788 564 776 1372 1132 954 860 1056 784 1574 842 1480 482 896 1478 824 944 782 1270 468 0 1352 928 326 536 294 732 688 658 1400 1188 2026 1328 1136 910 956 878 514 414 286 1032 944 748 1022 928 750 666 356 600 1034 1098 924 754 Allantoic acid 2306 1294 2192 2474 1536 1464 1076 1746 1570 2456 1550 2248 1412 1988 1326 820 1242 1878 1810 1338 2610 1602 4526 2124 1724 2448 1856 1712 2504 1666 1828 1396 2300 1864 1482 1436 1012 1368 1554 1256 1080 1034 1530 1112 1278 930 1026 2110 1180 914 830 1300 1144 934 628 1678 1112 688 1338 764 814 958 1872 1100 872 Alpha-N-phenylacetyl-L-glutamine 9228 36662 15214 26380 30882 17870 22716 19186 108892 11590 9056 94132 25068 10234 13714 14866 22858 38002 3162 10872 13926 2624 28562 6020 3470 7874 48856 11222 14178 23366 8920 3172 15390 49742 26396 5466 11178 41078 26070 20178 2170 6376 21600 31666 54612 5954 19850 32992 5470 8872 16560 9936 5922 26662 14264 8576 30756 5844 22816 18864 14662 17060 28682 4402 2744 Androstenedione 368 230 412 324 732 150 942 410 208 638 306 0 310 372 162 888 426 132 796 642 328 290 218 194 488 492 918 658 330 1010 0 906 776 138 506 806 1572 362 856 1896 98 1456 418 924 328 536 310 258 952 478 646 788 740 464 966 320 1004 756 582 1236 648 150 700 1046 706 Aniline 786 1402 1222 1194 1936 558 1682 1034 1648 1506 772 2300 1732 1052 768 2012 1850 828 1908 832 748 1516 1664 1464 1566 1386 4344 1268 1884 988 912 1208 2022 1442 860 1196 1702 1010 922 1164 1226 1382 994 936 1048 1064 784 1062 1596 1250 1268 954 702 948 1252 888 1250 1156 1146 1276 1108 1318 1334 1358 1476 Asymmetric dimethylarginine 2438 1886 1814 2380 1702 1588 2318 1928 1682 1630 1652 3062 1746 1528 1802 3168 2142 1372 2526 2446 1844 1986 2584 1658 1762 2728 3152 2250 2356 3552 1818 1922 1896 2520 2670 2362 2238 2356 1758 1980 2350 2242 2174 2310 2534 1744 1764 2130 2426 2652 2706 1988 2418 1792 2068 2104 2492 1950 2428 2778 2374 2092 2456 2450 2276 Benzaldehyde 902 920 1402 1016 554 716 1080 1226 1630 1192 982 1196 1050 1134 936 1222 902 1192 996 1136 860 1236 1704 1228 1354 1460 998 1116 1482 1130 1092 1422 1428 922 1408 1592 1688 836 864 878 1186 1218 1260 1208 840 1532 1866 1186 1842 1572 1560 1074 1634 1558 934 1344 1030 660 850 1400 1200 1778 1182 1522 1120 Biotin 1818 592 1122 1336 0 954 644 0 0 616 742 984 0 0 0 1160 0 0 0 1432 1010 956 1358 0 910 930 1636 0 1976 0 0 1332 0 0 0 0 1068 0 0 0 1962 2548 0 1032 0 0 870 0 652 0 1198 0 822 0 0 1366 2400 0 1214 2266 798 0 962 932 1798 Capric acid 642 1102 1012 1336 304 454 1196 964 402 444 424 544 580 638 352 620 262 494 626 824 576 1170 870 886 552 860 428 2810 1644 576 1352 0 296 2490 938 0 2416 268 584 496 1048 1288 1516 1378 224 2962 1206 954 1094 1186 706 634 2204 1290 1014 1092 722 690 568 1168 1648 956 612 1794 702 Cortexolone 1836 1080 1004 2280 1776 1180 2360 1956 1270 3188 2038 2512 2178 1422 1286 1650 1096 1728 2502 1192 1082 2036 0 1764 2242 1284 2162 3514 1912 1796 0 2690 1578 2296 1744 1460 1480 1422 2248 2438 1866 1328 1040 1162 1790 3108 0 2618 3130 1412 3636 1396 2530 2868 1158 2264 1832 2306 1240 1206 3432 2546 1254 2616 2438 Cortisol 658 632 972 1038 1504 834 580 1028 622 1070 786 720 550 676 352 1236 692 318 1496 544 446 880 0 1282 434 1976 508 1214 680 1628 144 530 658 1100 970 878 1502 1210 750 1060 758 794 284 1140 688 984 0 1268 514 1150 930 692 1502 506 586 506 902 1588 410 1850 1214 1042 1176 770 540 Creatinine 326 582 260 0 980 0 482 164 382 0 0 728 390 242 0 1778 762 0 150 0 0 236 458 0 0 0 918 136 436 372 0 324 270 1108 520 590 1286 566 1904 738 0 368 520 1388 710 606 214 924 320 206 488 148 0 804 312 218 698 256 0 418 0 0 436 300 140 Cyclic AMP 966 708 926 1272 700 0 1310 960 1298 1042 0 1192 1252 894 0 1018 1356 0 1136 882 0 764 948 764 0 0 1114 1028 1002 1238 578 968 794 912 858 962 842 832 1002 1120 868 1354 1114 1288 982 1008 862 1156 1106 1258 896 614 1356 860 940 1194 904 1164 1244 1042 1268 680 1316 1256 1052 Cytosine 840 1420 950 0 1196 0 1436 652 668 752 0 1296 622 860 0 956 646 0 844 166 156 724 164 654 0 0 946 772 816 932 322 970 1148 1284 936 1076 162 1184 904 1026 470 1058 1024 982 1434 866 888 502 960 674 754 1098 1050 784 750 740 812 760 608 692 1318 838 868 972 1828 D-Lysine 594 438 480 536 362 160 768 666 664 998 532 494 840 516 232 382 304 202 426 744 362 358 792 752 378 624 614 766 462 502 510 674 596 642 698 526 456 590 442 776 574 614 636 720 590 634 454 814 724 404 1054 380 1078 356 604 568 542 742 584 552 688 560 576 644 360 Deoxycholic acid glycine conjugate 18386 8370 7984 3160 1640 0 33302 2442 2222 9330 4222 256 6344 8740 1450 4506 3488 3350 1234 2264 3908 314 1440 39196 3798 30428 6352 8680 1728 7012 0 26832 5042 22036 9964 11884 1904 1890 2636 554 16856 28992 11598 113884 1800 5554 7832 12048 16094 3056 55842 27888 25814 1892 43736 21702 1368 3294 6940 7660 5908 1296 20558 11650 8402 Diethanolamine 854 1764 1256 2704 1104 758 1408 630 2432 1384 1458 1692 876 1046 430 2916 1066 592 1454 1108 872 946 950 1736 984 310 1484 1148 816 1354 1398 844 866 2932 900 1058 1166 1190 1096 818 900 1092 2268 1940 1470 2624 4142 1150 1682 1426 904 1334 1842 3450 1500 3018 3594 1978 696 1564 2320 3808 3634 1480 1406 DL-2-aminooctanoic acid 3198 9524 7892 6060 14234 4062 7166 5434 7234 8466 4732 11248 10264 6940 2498 7538 1864 10270 6410 2992 3906 5268 5152 8726 4868 5200 10146 3542 6004 8366 564 4832 3848 6922 9608 6424 6322 4386 8202 5274 11434 8962 11810 7658 6790 7884 4754 13198 6936 4966 9130 3876 5798 5214 7970 9804 5896 2990 5810 7286 10416 6758 5224 7624 7230 Dodecanoic acid 3084 5830 4406 1786 1292 2614 1494 3456 958 1032 1406 1426 2370 690 1024 7684 1096 536 1410 3146 5352 11948 868 2120 1994 2626 2028 4928 4178 1776 1012 1158 956 6012 1630 418 11418 872 1896 2068 1502 3578 8488 5678 1436 9006 2850 2768 1212 2388 376 934 4892 5782 1622 2826 3508 1450 778 3838 2816 2832 3874 2052 1898 DUMP 6688 5508 6654 5360 5962 3722 4932 5924 5018 6338 5560 6368 4816 4914 4092 7582 4956 1952 6250 5494 5830 6362 6416 5684 5538 5058 5310 5006 5922 6186 5368 6830 6946 5866 6070 5804 5464 6898 5192 5516 5836 5790 6292 5082 3988 5820 6450 4104 6664 5782 6910 8282 4934 5962 6496 6216 5662 5742 6310 5480 6248 5526 5970 6804 6566 Elaidic acid 544 926 938 506 558 610 412 552 0 642 540 346 604 542 840 0 486 1020 0 1076 0 0 546 554 620 638 540 878 528 644 0 592 784 852 0 0 1122 0 0 0 0 576 924 900 1004 0 762 0 892 0 0 0 0 824 0 874 886 1102 816 1104 0 0 1026 794 870 Epinephrine 836 482 868 1350 628 328 926 516 1294 1034 876 1812 702 980 286 542 1008 508 754 316 322 534 750 794 512 726 1624 1074 1140 1222 424 864 1872 908 532 550 388 714 818 1178 602 652 448 408 866 612 936 834 978 756 850 906 1392 508 924 1124 726 620 572 736 668 844 1074 1016 630 Estradiol 790 1474 1124 1358 668 0 786 932 482 1690 312 610 714 642 554 1050 462 368 1014 664 782 700 776 1788 724 572 320 734 510 766 578 538 686 1064 698 428 432 496 534 674 620 596 758 530 308 996 526 0 270 770 556 408 912 788 492 514 576 538 496 208 672 568 738 828 572 Ethanolamine 4864 4750 4536 5128 4928 1774 5154 4362 7120 5302 2218 4842 4256 3378 1914 6362 4414 1720 4322 4386 2980 4844 4838 7302 3132 2732 5068 8414 5070 4002 2616 4264 2804 7702 6772 3050 3852 3708 2144 3466 6068 5498 13098 13596 6452 10370 12308 6538 6906 7708 2690 7928 6940 7804 5780 7406 7122 5486 4472 5238 8382 7724 6084 6974 4908 Etiocholanolone 678 630 510 632 454 0 718 388 344 632 144 550 390 498 430 600 700 0 598 380 240 328 310 698 248 496 562 520 380 370 400 496 106 746 354 256 478 652 488 414 466 830 1120 290 498 1028 594 720 734 848 426 616 522 290 540 640 476 1126 450 244 588 454 1024 806 386 Glutathione 2088 2812 498 1494 1458 1582 2976 2950 6798 3978 5026 2502 2944 1644 864 3132 2466 0 10332 23736 3590 3110 1406 5618 2936 7738 4364 8120 3500 776 0 2016 3064 6254 2866 1580 3888 3010 5210 1376 1460 1614 2984 3106 3274 1350 2242 1976 1798 3002 902 8368 3176 2800 3574 2912 2100 4168 2168 1932 3268 2614 2212 3878 3656 Glycerophosphocholine 1540 1260 1288 1504 0 978 1170 1202 932 0 1362 1178 1376 842 840 0 1200 514 1430 0 1220 1450 0 1518 1284 1394 1890 1474 1226 1080 870 1206 1022 1448 1446 1282 1464 986 0 1406 1160 1302 0 2096 1196 1778 0 856 1132 992 1066 1000 0 1540 0 1050 0 1216 1410 1284 1088 1082 1150 1164 986 Glycocholic acid 14758 2834 154382 396 560 0 16146 1012 3014 7652 2636 44304 1270 5292 572 3036 2798 1974 2478 2566 1648 2150 12354 24676 1000 13404 13878 8114 9908 2870 2030 25410 3616 4408 5764 17182 1924 4442 9634 1202 12684 22792 5136 29398 2958 4552 1928 7512 3994 5552 32282 13146 6394 1612 12346 10600 1896 2954 9656 4640 5220 6318 2372 40534 17658 Guanidine 1116 866 600 190 216 338 194 264 638 706 0 630 562 682 588 658 496 544 604 260 358 286 1048 434 428 288 0 964 402 338 342 766 642 230 854 948 612 554 738 794 1036 842 816 766 856 880 990 1008 1328 906 832 984 458 650 818 928 774 1126 930 866 484 416 1050 664 684 Guanidinosuccinic acid 820 552 944 638 228 0 112 0 380 468 0 334 372 334 0 262 0 0 0 212 0 178 522 278 0 0 396 724 0 578 256 278 354 416 262 414 236 276 306 420 460 242 426 614 418 578 706 602 274 380 768 204 1280 278 484 534 396 426 500 416 602 474 672 688 338 Heptadecanoic acid 0 0 0 768 726 0 852 872 524 0 710 538 490 516 650 682 420 242 0 0 694 1036 908 708 0 816 0 1012 1048 0 890 474 360 0 1164 0 0 362 544 416 0 0 1436 1638 946 1934 0 0 812 658 1990 0 0 0 0 0 1396 896 572 676 624 0 876 868 262 Hippuric acid 16710 12918 980 2340 650 1298 830 902 1750 2388 812 1646 2212 1884 778 3080 2802 5192 0 4820 2234 1334 154 1222 340 1188 3358 1474 2142 1084 0 1110 3226 11208 1056 6458 448 6080 6044 1608 906 1188 1382 3690 15250 1864 4706 6300 1466 7022 1816 672 1434 4534 10880 1116 2126 1066 3108 3626 1928 3688 2932 1390 2680 Homo-L-arginine 626 378 676 650 0 452 430 910 472 790 522 630 752 560 648 784 366 438 768 706 454 536 532 272 720 938 324 736 412 424 228 586 846 1094 1142 846 968 856 644 616 932 1018 540 1190 486 526 538 708 750 966 708 872 834 814 470 664 874 590 956 642 604 720 626 870 714 Homoveratric acid 508 838 2456 630 580 460 1900 882 1558 1086 310 2602 896 612 488 968 0 250 750 448 682 1160 1748 908 340 586 1636 1054 2294 1134 710 1678 788 756 292 624 674 648 1090 1418 1618 1240 942 1112 1260 1578 680 626 1060 788 742 572 824 500 448 110 874 660 514 798 618 668 1396 1032 906 Hyodeoxycholic acid 3400 1876 2306 3612 618 464 756 482 250 1360 314 206 0 502 534 1040 812 0 302 636 634 348 0 508 1144 1312 658 926 156 942 1026 506 604 1230 884 244 590 392 442 956 850 1532 4100 1322 178 690 534 262 574 1076 394 1074 848 658 684 1182 830 496 360 186 392 0 686 760 0 Hypoxanthine 2312 1588 2848 6548 1428 3728 3364 6178 3210 4392 0 9036 3066 2650 2408 4438 2576 736 4908 874 0 12112 12308 1984 3194 0 8092 4138 5506 7806 5920 6990 8124 14194 2430 1266 2088 1724 1378 1344 1412 1600 798 740 910 1620 1814 948 2080 1442 2304 2132 2198 2788 3130 3074 3020 1106 2180 1810 3010 2786 1746 2720 948 Indole 504 746 1418 580 706 494 1056 490 874 760 346 1166 1072 1218 646 414 800 856 922 708 364 1040 472 1008 752 822 1772 920 624 434 404 944 1024 972 1330 1032 772 1108 492 462 1010 1150 614 916 1076 736 916 550 618 1348 1348 1056 454 1422 790 1120 1124 1236 1054 898 838 1130 796 830 1546 Indoleacetic acid 534 502 1352 0 594 0 1150 760 628 960 992 794 636 656 706 474 1188 686 896 528 310 538 126 806 402 296 738 362 948 496 418 890 1280 1908 898 556 1030 2096 854 1132 1844 1578 640 1016 3226 410 644 642 946 762 862 808 648 1286 1004 824 948 864 3000 872 1068 2536 1052 1980 1246 Indoleacrylic acid 446304 434768 597100 474466 434562 241018 827714 462770 761488 743280 360230 557496 412250 633278 319316 516848 649270 244602 743658 321274 401180 633232 626196 774278 288438 438282 527542 767076 735712 428278 341500 759480 797452 709950 601036 720736 622780 640772 662664 663628 979002 671378 562588 651540 731302 587172 751020 704034 712136 602720 819234 755828 1210268 643196 547014 767794 636888 591140 644070 691736 921126 782512 678402 810800 661060 Indolelactic acid 1940 2000 2458 1634 2898 828 2096 1644 3076 1878 598 4730 1714 1890 1014 1620 3640 1654 2196 1106 964 1460 1990 1658 1148 1840 3738 1386 1746 1260 1216 2520 3214 3772 3000 3200 2252 3096 2128 1684 1800 2524 1440 2670 2614 5074 2858 2050 1968 2994 2690 2138 2042 3412 1596 2578 3136 2792 3356 2182 2652 2074 2724 3478 3266 Indoxyl sulfate 266 0 0 434 580 436 568 934 960 464 260 662 464 334 456 550 638 248 794 456 764 758 388 558 358 974 1348 996 790 754 298 666 366 986 528 402 800 1260 518 272 498 400 942 796 1002 396 636 652 462 920 544 308 770 680 452 452 418 340 746 784 796 622 590 422 718 Inosinic acid 858 0 934 636 0 302 622 602 664 716 704 544 178 0 582 1138 538 616 798 764 0 820 652 1038 0 0 740 776 0 0 594 546 886 0 658 700 722 878 574 572 734 838 554 672 0 616 768 746 600 610 0 646 614 0 708 648 650 666 0 860 838 720 992 754 932 Isocitric acid 69310 51354 91288 26026 80646 12532 35968 44648 74172 58654 9958 71570 52620 31710 8234 72676 48232 482 32734 13948 11000 46874 16946 22500 10420 19978 75558 50526 54242 52086 17592 45196 52246 41626 52090 60076 80652 63872 52224 65662 64962 54320 53624 59782 46122 33954 45536 45352 59278 50730 66762 40022 71602 47760 70116 66378 40024 46174 58942 78428 50372 59460 46254 78446 46012 Isovalerylcarnitine 26334 16720 18346 19514 12758 4250 27860 13066 50466 45136 17848 27818 32896 16448 17980 8168 24934 22040 22050 5870 11998 19718 35952 30530 16766 10364 34868 51570 23840 36020 31870 33818 14620 22808 20294 13290 12988 24200 15436 23138 32012 13696 9262 19598 17870 25548 38840 32716 31822 16266 25978 18410 70406 16000 24396 30666 26134 15088 14840 23890 56290 19840 27302 22676 7232 L(-)-Nicotine pestanal 672 784 604 706 518 730 386 522 800 388 636 576 610 534 678 726 844 648 800 586 488 480 364 686 630 570 574 810 606 556 800 438 284 726 774 1032 500 708 526 662 894 538 1012 496 648 638 710 1036 642 390 478 926 706 652 584 826 862 798 712 558 518 822 674 566 1168 L-Alpha-aminobutyric acid 530 716 818 1018 1192 1098 1036 724 1328 628 1056 1272 1518 800 628 1146 1076 1040 906 714 1004 864 702 890 0 806 836 910 1072 1018 0 822 652 528 0 738 966 864 682 872 754 736 718 808 546 1258 880 1082 954 1240 756 988 896 828 736 1226 770 688 900 852 1138 616 930 1026 1078 L-Arginine 3852 3494 6314 2238 1404 2524 2048 2010 3770 4554 858 3286 2996 4128 3446 3526 2758 3056 2472 1912 994 2330 5768 2540 1522 1774 662 5990 2302 1362 1818 5258 2948 1702 3968 5810 3614 4588 3004 5364 6426 5630 3660 5454 3164 3410 3196 6578 4942 4002 7240 6084 6516 3022 4394 6168 4636 4584 6008 3888 3386 3022 5622 5764 4788 L-Aspartic acid 3738 4506 4694 4832 4990 5284 6196 4244 6316 4808 5120 5052 5466 5714 4772 4100 5880 3826 4478 5564 4596 4834 4148 4066 4542 4324 3758 5324 4284 5734 4996 5194 5166 3578 4380 4348 5410 4892 4018 4318 5164 4538 4298 3710 4602 4692 5190 4896 4606 5192 4390 4824 4086 4514 4420 4510 4714 5408 4396 4286 5710 5494 5136 4406 5592 L-Aspartyl-L-phenylalanine 882 932 2440 1134 1548 824 1272 994 4202 1376 530 3712 1340 1030 880 1868 1030 1900 1418 590 1560 1382 1156 822 650 912 3600 828 1766 3466 2500 1266 1226 886 1724 1078 986 1442 934 778 1160 654 870 1010 1276 1330 1344 930 1700 776 1606 790 954 1226 1194 1686 1176 890 692 730 1412 910 882 2148 942 L-Carnitine 26310 33216 32300 26066 29682 25330 33960 24296 21860 33406 21182 23920 23678 27570 23140 29930 22194 17646 40410 22890 22554 27862 32814 27676 19754 29900 19788 27634 23944 35218 26218 32996 34082 29076 32272 31408 28202 26204 27898 28686 42944 31028 28492 36642 29418 31996 30018 29898 37086 24570 40076 26014 32610 22154 25800 30368 28644 25210 28126 28234 37308 21570 23584 31754 22940 L-Cystine 810 620 820 1234 1056 1112 586 818 410 1028 868 1626 524 402 620 1638 0 1020 628 596 924 1024 708 706 788 1168 678 718 1180 1462 1212 762 754 1128 1144 932 982 992 762 740 776 1068 668 612 832 842 532 752 880 768 1106 728 0 508 1012 490 858 612 844 940 164 760 712 608 718 L-Glutamine 4710 3674 3516 5414 2344 2766 6174 4312 7044 4390 6486 4638 6138 5508 2464 5768 4362 2806 3668 6778 4128 5704 3990 4428 4730 5532 4364 7888 5742 2554 3408 6308 6310 5752 4890 4686 4898 4980 5072 4130 6082 5450 7540 4804 5112 6896 5342 5624 5536 5274 5868 6120 6714 3632 5158 7042 5932 5358 5696 5234 7526 4928 7818 6542 4984 L-Histidine 740 836 690 964 876 574 648 754 794 872 324 674 700 498 390 502 962 392 700 736 660 766 652 992 428 420 708 644 1008 264 442 1184 1562 1140 700 536 708 542 664 662 942 916 788 990 778 798 918 878 802 724 1194 946 1516 900 972 840 1204 1234 708 802 1284 486 1408 1004 730 L-Homocysteic acid 676 804 1244 676 434 0 788 740 970 832 326 592 588 578 312 514 556 0 988 670 418 830 984 872 0 398 658 748 922 866 628 802 800 464 1590 936 730 1040 1052 780 1074 1052 1194 870 666 1362 678 980 632 1268 1072 888 1222 1202 652 1050 996 1392 752 1134 1156 1054 1572 888 924 L-Kynurenine 3514 4670 6108 5914 4238 1926 8010 3064 8030 5440 2094 11220 3732 3090 2306 8530 6098 4826 5576 2362 2122 4898 3140 6176 2676 5726 12112 3310 6334 5812 4616 3142 6668 3752 3606 4548 4996 3426 4300 4424 5994 7370 3676 3312 5052 4772 4298 6276 4786 6244 3912 4250 5206 4152 4260 3684 3690 4692 5352 4184 4398 4258 4672 7568 4406 L-Malic acid 2400 3164 3298 2912 2740 922 2160 1952 3856 2538 636 2064 3328 2478 1020 1150 2274 622 2304 1434 816 2360 2174 1644 840 1240 2160 2136 1474 1342 1064 1802 1686 2472 1524 2396 2264 1934 2166 1524 1588 1668 3374 2336 1468 3210 1970 2310 1614 1900 1278 1628 2000 1928 1570 2378 1504 2130 1404 2600 1938 2510 2486 1752 2510 L-Methionine 12054 8594 10614 16406 6762 6072 9100 7120 14500 10830 6448 11146 7630 9040 8222 7624 7954 5806 8852 5562 7658 5458 17188 5858 5544 10320 6652 9380 6022 7742 8080 8334 6476 6066 7796 10274 11522 7702 6784 7866 16080 6534 5154 6078 7190 7332 9560 9110 5074 6426 12102 7696 16762 5246 6874 10434 10190 9988 7518 7464 9598 6482 12380 8546 7170 L-Norleucine 3866 3350 5452 5398 5016 1382 6274 3982 7388 5848 2314 5468 4170 4284 1680 3652 2548 1936 3998 2410 2260 3270 5652 4550 2150 2996 4948 8028 5710 5676 1628 3458 3926 3674 4534 2746 3154 3092 3036 3438 4206 3582 4056 3116 4442 4866 5322 3388 4530 3112 5398 3264 12060 2724 2998 4340 4574 3530 4052 3352 6308 3002 8264 5932 2492 L-Phenylalanine 54102 51358 71304 52984 55448 20154 66140 41862 65548 63208 25656 78028 63292 54094 32252 72326 45992 21748 47736 28482 30374 38804 65604 57528 27314 34878 51994 53000 58738 51924 40204 52054 51172 49552 57884 48552 53714 48018 54532 45740 64052 47782 42048 46192 52218 60236 65322 49044 61470 50956 80558 61998 75014 65074 53860 62768 49578 51902 62080 54920 66514 50308 70114 54712 51318 L-Proline 630 576 702 878 490 136 642 576 592 848 464 938 714 674 434 374 784 152 622 490 708 964 510 572 334 464 922 568 856 1200 560 720 642 276 482 600 714 546 428 394 542 776 622 416 612 606 576 818 368 526 780 536 652 502 380 776 672 594 468 566 828 1040 582 982 648 L-Tryptophan 110798 99474 134930 101422 86846 41420 166282 84250 168454 147892 62150 99030 72732 115764 51814 93638 112490 41530 128740 48492 63800 107738 108650 132392 46666 74042 86528 133328 119514 74690 57364 132942 148450 123922 105172 136532 111494 112946 114868 119208 185322 124022 100930 117846 138512 112660 142576 126278 134260 118314 161612 133926 248376 126210 104594 135058 115890 107508 125776 130756 165556 144602 125076 149262 120154 Leucinic acid 176 448 614 436 522 578 492 350 312 318 910 524 478 416 552 546 452 562 232 422 108 554 578 256 548 482 322 332 100 284 292 366 420 208 310 636 574 432 234 638 392 240 716 440 374 272 418 608 366 234 416 216 224 528 328 430 408 662 358 398 266 684 394 512 370 Linoleic acid 1806 2610 3076 2214 2206 0 2118 1266 1812 1722 1742 0 0 1896 1172 1600 1330 0 1790 1314 2398 1864 1272 2256 0 1302 2888 1792 2384 1754 2332 1584 1244 2142 1362 1462 3042 0 0 2176 1102 1372 2874 2438 2936 2186 2312 2390 1954 1804 3422 2310 1382 1878 1372 1896 1732 2112 3074 1346 1538 1796 1640 1632 1996 Myristic acid 638 442 558 554 516 506 0 440 534 592 684 402 616 482 436 400 378 276 512 396 530 368 410 348 390 430 520 634 402 308 408 342 276 282 216 300 510 288 502 240 472 332 610 574 278 758 468 520 0 676 614 428 660 572 596 558 470 268 482 588 562 556 498 532 422 N-Acetylputrescine 0 0 0 0 0 0 0 0 0 0 0 0 184 0 0 0 0 0 0 0 0 880 646 0 0 0 0 0 0 0 0 1218 648 504 1090 0 0 0 0 0 742 1064 690 0 646 1058 1144 652 1048 1034 1092 756 924 1198 776 608 678 888 1108 830 982 1234 734 772 410 N-Methyl-a-aminoisobutyric acid 3446 2048 3110 3898 3416 2640 5340 4568 5298 4250 2204 4550 3910 3726 3210 3616 3092 2640 3878 2578 1816 3104 4926 5320 2924 2184 4980 5230 3830 4654 3024 3424 4252 3520 3402 3068 3652 3324 4170 3590 3434 3068 3826 2862 4074 2466 3770 2542 3000 2740 3210 3928 5430 2572 2516 3216 2650 2958 2572 3010 2036 3048 4840 4030 2554 N-Methyl-D-aspartic acid 664 416 452 746 466 224 518 392 524 576 562 554 604 318 200 700 358 288 576 396 438 1488 266 344 380 0 636 696 674 526 318 566 700 808 434 520 284 504 434 448 574 244 430 262 542 424 492 598 0 216 612 194 660 328 132 380 704 150 696 228 190 248 652 656 392 N6-Acetyl-L-lysine 714 936 520 716 528 220 1134 642 826 784 412 1180 696 854 434 690 510 1008 870 602 704 524 1308 714 256 794 1024 664 672 720 576 880 524 498 602 1364 998 1034 630 842 548 734 962 528 568 698 510 998 520 476 1016 512 884 600 532 630 654 760 778 386 598 866 798 802 460 o-Tyrosine 34456 33288 45678 0 22278 0 42286 15886 50322 45014 0 40492 30758 26362 130 32060 26702 0 36664 320 0 29686 250 51286 150 0 29622 34360 36966 25864 356 35090 34698 32086 33134 33440 0 31262 25802 30874 0 33548 27904 28432 27694 36334 39354 25412 31172 25594 47564 36792 51506 26354 21722 41932 31646 33760 30418 34026 37320 27908 42684 40392 0 Oxalacetic acid 590 502 638 446 804 370 390 442 442 510 544 678 130 762 452 278 356 526 404 0 372 458 488 526 650 530 422 584 536 524 586 592 460 610 352 552 532 602 586 448 420 586 518 524 608 662 338 500 720 558 656 454 266 400 454 714 588 538 650 538 588 462 400 720 624 Oxoglutaric acid 3068 1916 4152 492 3324 134 2790 1642 3976 2532 832 3492 2128 1940 0 2726 2126 0 1772 600 0 2684 380 858 532 0 3252 2006 3170 1956 394 1722 2266 1730 1904 3208 3838 2116 2240 2374 2776 2226 1672 2110 1838 1004 1136 1900 2076 2048 2290 1214 3690 1178 3402 2238 1588 1432 2292 2688 1480 1636 2014 3184 1634 p-Cresol 3390 4180 3462 4626 4112 1914 4878 4540 5606 6490 2452 4514 3256 4644 2868 5178 4300 3396 4396 3340 3406 4266 6144 4624 2662 3690 5982 5786 5862 5438 3438 4992 4302 4686 4724 6080 5656 4138 4510 4252 6274 3492 4134 3888 5208 5122 5630 5428 4648 4460 5348 5138 7488 4252 4526 6866 5514 5098 5310 4492 6532 5824 7552 4330 4374 Pantothenic acid 2348 2478 2924 2984 2532 1246 2108 3004 7010 2744 2084 4426 1922 2590 1484 3738 1374 904 2830 1364 0 7896 2322 3046 1190 2114 4010 2322 3292 2462 2626 2398 2384 2594 4220 2676 2860 1642 2046 1686 1996 4274 1312 1834 1414 2268 1216 1474 1692 1726 3082 1718 3612 2090 1578 1486 2176 2298 3642 4550 3712 3010 1506 3596 1816 PC(16:0/16:0) 0 0 556 486 0 3026 4992 9150 9152 12990 7614 8206 8908 12172 5832 0 12956 14360 9204 7386 6122 9068 6576 10518 8230 12600 7064 0 7470 12298 9146 18924 14200 11348 11754 12466 10948 15716 12864 7818 12114 16052 5932 7980 4750 4930 9246 6262 22614 9474 0 8096 9838 0 0 8436 14324 5994 8162 10022 6580 8394 12458 18288 7618 PC(18:1(9Z)/18:1(9Z)) 8118 4208 4540 3934 5116 5866 4462 8684 27406 24802 28436 42670 36048 21520 22282 22058 17426 21370 32618 25866 36898 22648 22064 22568 31342 27848 23116 38904 44984 48524 44926 33076 29538 21726 50528 25490 25614 19480 18638 40932 39536 20266 33670 18188 26504 21524 26120 36710 48400 55886 63486 90542 48134 29026 30174 46966 36214 42990 26642 44302 58704 23878 58708 32078 45374 Phenylacetaldehyde 1616 2042 2072 2350 1298 828 1990 2440 2078 2164 804 0 1328 1776 520 1546 1524 856 1342 1092 1596 2444 1418 1998 754 840 1114 1846 888 1820 1254 1404 1080 2186 1430 1682 1452 1076 1120 1518 1502 1822 2388 2572 1416 1902 1676 952 1642 1078 1434 1838 1864 1642 1408 1280 1464 1254 1284 1416 1528 1630 1758 958 1730 Phenylacetic acid 12634 11912 18482 0 11816 0 23022 8884 24544 23024 0 21540 15144 14366 0 14138 13152 0 19756 0 0 13916 0 24444 0 0 14564 18384 19032 11652 280 19776 17574 14194 15486 16942 12596 16976 12376 14528 0 15672 13582 16092 14288 16720 18220 15290 14120 12816 22348 17292 27116 12054 11434 20530 15302 15462 15256 18138 21770 13056 19504 20218 0 Phenylephrine 530 2776 986 842 1734 538 882 714 1020 730 1138 934 1114 634 566 1558 454 792 674 578 544 1014 1236 1068 432 2180 860 838 1048 1344 978 698 1172 824 902 962 1066 772 612 134 570 486 412 1144 542 610 1084 1432 872 738 974 1284 306 914 1216 1230 744 636 456 2644 1338 978 912 2312 558 Pipecolic acid 1720 1874 1292 1694 878 698 2096 732 0 890 1250 1656 2100 1272 828 454 1610 1310 1628 822 828 578 1386 1070 168 614 504 678 626 292 796 734 606 800 650 1094 794 838 1102 718 582 462 646 538 640 606 664 634 662 854 1062 560 752 992 588 980 616 814 862 762 1046 816 458 930 1008 Pyridine 1676 1878 1256 1326 1146 1128 1248 1656 1538 1208 986 828 1190 918 1486 1294 1480 900 1708 1494 1332 812 1136 1260 820 1276 1900 1456 1394 1152 888 832 1540 946 980 1082 852 1136 1598 1434 932 1008 1336 1342 1122 1140 976 792 898 1210 1130 1100 804 1202 2066 1362 1392 1532 1222 1150 862 1680 1324 2088 950 Pyrrolidonecarboxylic acid 1326 1266 678 0 802 914 0 854 796 0 0 866 660 0 492 0 892 620 862 0 964 982 744 1034 762 1142 0 1256 774 544 0 992 780 0 1054 1166 646 838 906 1118 0 666 0 838 866 514 904 768 726 894 0 630 0 636 706 726 786 718 0 732 702 1090 0 0 914 Riboflavin 650 760 528 1856 4142 162 2064 1784 6332 2104 724 1902 580 994 508 754 684 840 1124 634 798 2030 1870 5146 628 2102 1040 932 928 2128 1854 912 796 1100 1070 1074 1898 576 874 528 2460 702 988 466 610 1280 706 1216 960 610 1002 3866 938 1312 710 1770 606 1230 3972 974 1752 1664 1028 534 452 Ribothymidine 734 964 0 982 814 498 742 1708 1202 1180 260 2302 798 676 616 1356 858 1498 656 358 436 850 402 618 432 1124 1782 468 814 898 336 566 770 824 1134 786 612 720 588 622 722 716 440 672 570 692 538 556 744 802 580 730 600 694 518 1110 520 716 726 550 516 622 838 838 666 Sphingosine 3702 4318 6284 7544 5490 4018 10312 6756 7184 8866 14698 7622 5308 5026 3392 6858 4768 4142 6808 10834 5814 7836 5340 9258 6406 7644 10020 7790 6990 6008 6450 5242 2126 8682 3978 4594 3126 2668 2534 3578 3594 4898 7060 9338 3824 7840 5150 5504 3252 6804 2640 3672 3726 5198 3428 5894 4276 5222 3142 4462 6036 4452 4256 3408 2216 Stearic acid 2512 2428 2622 2100 1958 1648 2178 2388 1966 1916 2460 2164 2024 2204 2148 2596 2014 2068 2480 2406 1466 2368 1514 1896 2480 1634 2438 1594 2722 1682 1848 2648 2114 1846 2084 2020 2578 2420 1900 2496 1992 2464 2100 2404 1784 1532 2016 1944 2208 1762 1892 1782 1880 1398 2108 2260 2288 2080 2722 3078 2462 1906 2212 2160 1832 Succinic acid semialdehyde 1188 758 708 658 736 432 948 568 678 1176 474 264 468 898 580 552 610 432 980 678 782 712 790 596 820 934 570 630 466 658 916 780 662 860 644 914 922 556 662 660 988 1060 642 680 448 624 802 738 532 270 690 770 1112 786 794 638 782 880 546 700 782 470 532 522 376 Succinylacetone 1658 1056 1442 2034 1726 1040 2060 2326 2172 2060 1010 1710 1768 1370 1002 1214 1514 762 2260 1550 1816 2554 1408 1400 930 1194 2228 1890 1894 1084 592 1508 1348 954 1836 1026 1676 1272 1096 1404 1170 1176 1422 1250 1336 3438 600 1850 1052 1750 1958 878 1408 1412 788 1780 1292 1168 726 1100 1322 1122 1186 766 1532 Tetrahydrocortisone 1386 574 574 1374 1296 430 974 982 532 1566 826 952 1180 990 802 1384 792 858 1376 424 562 1128 112 678 568 668 1354 1510 1448 3716 84 1276 1012 1652 1186 908 1388 1080 642 1318 668 796 616 874 928 1138 132 1010 2434 1196 2460 518 1510 840 744 1202 758 1990 1180 1186 1818 1042 1012 1066 1934 Theobromine 54040 44448 76094 21858 53740 20528 53316 19896 0 49452 7952 51676 44860 34206 27628 79194 3350 29366 124492 41574 67426 86518 10888 54072 36498 5800 56182 232 91642 10572 0 36244 36750 5804 34770 61790 37044 27752 28826 4226 39010 56686 45610 77528 101680 71094 86640 40766 35942 56834 31956 15290 43896 44110 51404 59840 59560 28328 90036 79956 20646 94370 95556 84048 118676 Thymine 780 1220 912 1254 758 390 1302 1020 874 664 672 1026 1014 1056 438 822 800 246 848 594 556 1100 984 1146 414 868 1222 972 1118 1038 550 922 1352 1142 904 1458 1114 1060 1326 1152 764 1124 1230 918 1394 1172 1308 1372 1030 1958 652 1124 1084 996 1120 1472 1178 1354 838 1722 1852 1372 1450 1274 1280 Thyroxine 2014 3616 4884 3882 4832 1286 4136 3878 3512 5458 2294 3036 3496 5014 2080 5274 4526 950 2848 3544 3830 3578 1878 7278 3134 3386 3128 5450 4298 3788 2910 4490 1802 4612 3672 1574 3968 1954 1690 3370 4692 5278 11884 21222 3838 13184 8348 5934 6902 5398 5446 4290 5824 7088 4740 13138 9106 5608 2734 5502 7908 10906 5320 5082 2674 Tiglylglycine 816 1406 0 0 5250 434 3156 1216 712 1616 320 1346 272 376 0 398 0 1016 972 466 152 0 818 542 1978 0 3662 0 730 980 0 1232 892 0 1452 232 272 134 0 382 1742 3802 692 2178 504 2616 0 472 0 286 410 0 0 362 150 1212 0 1692 1884 0 0 184 2474 4594 0 Traumatic acid 862 804 2236 1752 926 2058 992 1520 656 1994 1268 5380 1046 816 1022 2012 866 862 2172 1180 1074 1776 1042 794 734 3922 3134 1620 2758 4366 808 664 1310 1506 1060 936 2894 1106 948 1244 686 826 1420 2080 1138 1582 1850 2894 1112 1684 1346 1106 1326 1862 1756 924 3956 1442 2896 1770 1542 1228 1546 2024 1500 Trimethylamine 3620 4172 5304 4756 4222 2596 4286 3672 3068 4006 2622 3464 2866 3544 2786 3896 3506 2630 3872 2856 2632 3540 4252 3338 1830 3226 2230 4008 2624 4868 3380 4578 4778 3454 3070 3582 3730 3190 2976 3516 6934 3926 3908 3982 3924 4526 4100 4162 4546 4558 4562 3538 4026 2262 3922 3920 5032 3968 4164 3316 4680 2514 2830 3536 2936 Tryptamine 1276 962 732 774 640 1394 976 944 790 1038 850 832 712 540 732 812 358 876 950 734 768 648 654 404 1036 1236 650 660 548 904 732 582 820 652 748 568 624 738 538 882 580 422 590 574 698 700 744 0 442 806 726 824 564 460 652 924 580 728 706 1004 1106 476 610 952 740 Tyramine 1724 2498 2822 3384 2994 882 1692 2466 1934 2046 1074 1636 1294 1778 1168 1734 1646 1108 1734 2232 1256 1574 1604 2528 854 1130 1996 1888 3430 1422 1336 2766 1164 856 2456 1370 1392 1976 1126 2002 814 2488 1850 1276 1588 2092 2042 3274 1286 1654 1752 1994 2316 1584 1052 2946 1994 2106 1268 900 1646 1700 1504 1086 1378 Uracil 1214 2270 1884 0 1128 0 340 1454 664 976 0 1040 1380 1648 0 1314 2188 0 1818 0 0 2098 0 1232 148 0 1522 956 1684 1334 0 728 1322 1928 1756 2520 338 1418 1414 1492 0 1260 1530 1142 1926 1590 1296 902 1062 1634 1158 1554 1094 2700 946 1842 1774 1554 2166 2162 1406 0 568 1034 0 Urea 0 192 374 250 624 140 416 236 926 162 376 1076 654 378 252 760 624 372 720 182 296 874 0 408 400 526 454 658 940 472 186 588 460 428 644 826 626 502 390 794 500 430 760 374 746 262 224 490 1210 398 696 516 652 646 850 692 508 510 922 678 750 682 448 810 420 Uric acid 193460 209696 240560 185664 195792 73962 149116 189536 125416 213860 124938 172990 195736 212880 123194 230780 212288 103092 129492 140278 151510 253882 146540 200040 109962 159230 170574 224108 209020 223230 89650 255146 251112 223268 203050 153486 223894 237180 140844 218966 208024 198756 140396 245000 197904 240562 197954 190386 213482 216144 188738 162574 189866 219862 203710 189352 242020 219074 215000 219104 197978 194130 193170 236496 200064 Uridine 2732 3958 3696 5328 5664 3022 5978 3248 5448 5528 5474 12238 4414 2570 4264 7452 4430 7356 4516 3998 5532 4660 4364 2274 3722 7542 8774 2728 4098 11330 4616 4548 4712 5492 4840 3802 5356 4008 4072 2864 3546 2820 2302 3028 4036 2834 1902 2782 2458 3318 2764 3062 2790 3404 2346 2756 5368 3210 5048 3844 4240 3718 2226 3006 3684 Urocanic acid 1580 1884 740 1016 1332 370 792 1066 970 1114 156 1744 1280 1244 276 1018 1110 0 674 0 120 1554 1202 496 0 660 624 906 1464 4008 1034 1250 1076 1570 990 1114 1308 1670 1174 960 1172 1050 1268 1486 1636 1554 1246 1338 1672 1552 2000 0 1730 2194 1654 1582 1150 1266 2152 2958 1882 1670 1704 1810 1908 Vitamin D3 748 370 0 576 612 942 574 272 744 432 668 648 222 0 0 94 268 292 662 0 0 674 0 386 396 770 628 724 750 1482 1362 1194 630 1800 1084 240 1420 870 1380 810 1206 2040 2072 2154 2824 3194 1240 3862 1640 2376 1626 1832 1858 1118 1676 1406 720 2144 1706 1762 872 1566 1810 2168 1284 Xanthine 180 148 548 0 236 0 556 586 298 506 0 19006 342 510 0 826 352 0 7110 0 0 988 0 524 0 0 514 628 2592 974 0 766 740 514 292 678 0 702 448 560 222 488 336 542 676 648 888 272 400 420 320 592 292 834 486 618 580 232 388 520 516 386 162 516 394 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name RT [min] M meas. Molecular Formula m/z meas. (R)-Lipoic acid 1.02 206.04354 C8H14O2S2 207.05082 1-Methyladenosine 2.35 281.11254 C11H15N5O4 282.11982 11a-Hydroxyprogesterone 8.72 330.21942 C21H30O3 331.22632 2'-Deoxyguanosine 5'-monophosphate 2.27 347.06306 C10H14N5O7P 348.07034 2,5-Furandicarboxylic acid 2.41 156.00577 C6H4O5 157.01314 2-Hydroxyadenine 5.25 151.04973 C5H5N5O 152.05701 2-Methyl-3-ketovaleric acid 6.15 130.06307 C6H10O3 131.07035 2-Phenylbutyric acid 11.16 164.08371 C10H12O2 147.08035 2-Pyrrolidinone 1.51 85.05303 C4H7NO 86.06031 3,4,5-Trimethoxycinnamic acid 8.15 238.08416 C12H14O5 239.09153 3,7-Dimethyluric acid 5.9 196.05968 C7H8N4O3 197.06695 3-Hexenedioic acid 2.27 144.04224 C6H8O4 145.04951 3-Hydroxy-4-methoxycinnamic aicd 4.99 194.05809 C10H10O4 195.06537 3-Indolepropionic acid 10.01 189.07903 C11H11NO2 190.08637 3-Methylindole 6.15 131.0734 C9H9N 132.08068 3b-Hydroxy-5-cholenoic acid 13.64 374.28222 C24H38O3 357.27886 4-Hydroxy-3-methylbenzoic acid 5 152.04721 C8H8O3 153.05449 5'-Methylthioadenosine 5.97 297.08962 C11H15N5O3S 298.0969 5-Aminolevulinic acid 5.73 131.05827 C5H9NO3 132.06555 5-Hydroxy-L-tryptophan 5.52 220.08472 C11H12N2O3 221.092 5-Hydroxyindoleacetic acid 5.31 191.05824 C10H9NO3 192.06564 5-Hydroxytryptophol 2.27 177.07911 C10H11NO2 178.08638 5-Methoxytryptophol 9.78 191.09461 C11H13NO2 192.10189 6-(Methylamino) purine 2.37 149.07018 C6H7N5 150.07746 7-Methylguanine 2.47 165.06506 C6H7N5O 166.07233 7-Methylxanthine 5.07 166.04912 C6H6N4O2 167.05639 8,11,14-Eicosatrienoic acid 16.28 306.25537 C20H34O2 307.26265 9-Methyluric acid 5.08 182.04424 C6H6N4O3 183.05151 Adenine 5.97 135.05441 C5H5N5 136.06169 Adenosine 4.73 267.09658 C10H13N5O4 268.10385 ADP 1.91 427.0293 C10H15N5O10P2 428.03657 Aldosterone 9.77 360.19384 C21H28O5 361.20112 All-trans-retinoic acid 15.93 300.20886 C20H28O2 301.21613 Allantoic acid 0.99 176.05389 C4H8N4O4 177.06117 Alpha-N-phenylacetyl-L-glutamine 7.06 264.11114 C13H16N2O4 265.11838 Androstenedione 9.38 286.19298 C19H26O2 287.20026 Aniline 5.32 93.05774 C6H7N 94.06502 Asymmetric dimethylarginine 1.43 202.14323 C8H18N4O2 203.1505 Benzaldehyde 5.35 106.04172 C7H6O 107.049 Biotin 5.53 244.08715 C10H16N2O3S 245.09442 Capric acid 14.46 172.14646 C10H20O2 173.15374 Cortexolone 8.91 346.21416 C21H30O4 347.22144 Cortisol 8.96 362.20958 C21H30O5 363.21685 Creatinine 4.26 113.05884 C4H7N3O 114.06612 Cyclic AMP 4.84 329.05262 C10H12N5O6P 330.0599 Cytosine 4.6 111.04311 C4H5N3O 112.05039 D-Lysine 1.23 146.1055 C6H14N2O2 147.11277 Deoxycholic acid glycine conjugate 12.21 449.31417 C26H43NO5 450.32136 Diethanolamine 13.46 105.07883 C4H11NO2 106.08611 DL-2-aminooctanoic acid 2.02 159.126 C8H17NO2 160.13328 Dodecanoic acid 16.24 200.17788 C12H24O2 201.18516 DUMP 2.19 308.04218 C9H13N2O8P 309.04945 Elaidic acid 22.73 282.25583 C18H34O2 283.26311 Epinephrine 5.22 183.08965 C9H13NO3 184.09692 Estradiol 16.11 272.17817 C18H24O2 273.18544 Ethanolamine 13.85 61.05286 C2H7NO 62.06013 Etiocholanolone 15.41 290.22402 C19H30O2 291.2313 Glutathione 2.26 307.08386 C10H17N3O6S 308.09114 Glycerophosphocholine 14 257.10274 C8H20NO6P 258.11001 Glycocholic acid 10.58 465.30939 C26H43NO6 466.31647 Guanidine 1.2 59.04831 CH5N3 60.05558 Guanidinosuccinic acid 3.25 175.05878 C5H9N3O4 176.06605 Heptadecanoic acid 22.78 270.25647 C17H34O2 271.26375 Hippuric acid 7.17 179.05836 C9H9NO3 202.04768 Homo-L-arginine 1.21 188.12747 C7H16N4O2 189.13475 Homoveratric acid 9.63 196.07369 C10H12O4 197.08096 Hyodeoxycholic acid 17.42 392.29242 C24H40O4 393.2997 Hypoxanthine 2.42 136.03856 C5H4N4O 137.04584 Indole 8.4 117.05771 C8H7N 118.06499 Indoleacetic acid 9.18 175.06352 C10H9NO2 176.0708 Indoleacrylic acid 6.15 187.06337 C11H9NO2 188.07064 Indolelactic acid 8.4 205.074 C11H11NO3 206.08131 Indoxyl sulfate 5.78 213.00917 C8H7NO4S 214.01644 Inosinic acid 1.7 348.04798 C10H13N4O8P 349.05525 Isocitric acid 2.4 192.02708 C6H8O7 215.01632 Isovalerylcarnitine 6.66 245.16277 C12H23NO4 246.17004 L(-)-Nicotine pestanal 7.62 162.11574 C10H14N2 163.12301 L-Alpha-aminobutyric acid 1.51 103.06317 C4H9NO2 104.07045 L-Arginine 1.2 174.11182 C6H14N4O2 175.11909 L-Aspartic acid 1.52 133.03749 C4H7NO4 134.04477 L-Aspartyl-L-phenylalanine 6.34 280.10599 C13H16N2O5 281.11326 L-Carnitine 1.23 161.10525 C7H15NO3 162.11253 L-Cystine 1.27 240.02389 C6H12N2O4S2 241.03116 L-Glutamine 1.21 146.06924 C5H10N2O3 185.03243 L-Histidine 1.24 155.06942 C6H9N3O2 156.0767 L-Homocysteic acid 4.94 183.02102 C4H9NO5S 184.02829 L-Kynurenine 5.32 208.08493 C10H12N2O3 209.09221 L-Malic acid 12.68 134.02186 C4H6O5 135.02913 L-Methionine 2.28 149.05104 C5H11NO2S 150.05832 L-Norleucine 6.25 131.09454 C6H13NO2 132.10181 L-Phenylalanine 5.34 165.07909 C9H11NO2 166.08628 L-Proline 5.46 115.06316 C5H9NO2 116.07044 L-Tryptophan 6.15 204.09005 C11H12N2O2 205.09728 Leucinic acid 3.94 132.0789 C6H12O3 133.08618 Linoleic acid 14.28 280.24028 C18H32O2 281.24756 Myristic acid 22.76 228.20866 C14H28O2 229.21594 N-Acetylputrescine 1.23 130.11051 C6H14N2O 131.11779 N-Methyl-a-aminoisobutyric acid 1.9 117.07885 C5H11NO2 118.08613 N-Methyl-D-aspartic acid 1.99 147.0533 C5H9NO4 148.06057 N6-Acetyl-L-lysine 2.15 188.11646 C8H16N2O3 189.12374 o-Tyrosine 3.45 181.07398 C9H11NO3 182.08126 Oxalacetic acid 8.55 132.0059 C4H4O5 133.01317 Oxoglutaric acid 2.41 146.02158 C5H6O5 147.02892 p-Cresol 5.35 108.05871 C7H8O 91.05418 Pantothenic acid 5.63 219.11073 C9H17NO5 220.11799 PC(16:0/16:0) 17.5 733.56192 C40H80NO8P 734.56919 PC(18:1(9Z)/18:1(9Z)) 14.55 785.59312 C44H84NO8P 786.6004 Phenylacetaldehyde 12.34 120.05734 C8H8O 121.06461 Phenylacetic acid 3.44 136.05231 C8H8O2 119.049 Phenylephrine 2.12 167.09468 C9H13NO2 168.10196 Pipecolic acid 2.15 129.07899 C6H11NO2 130.08627 Pyridine 21.19 79.04241 C5H5N 80.04969 Pyrrolidonecarboxylic acid 1.37 129.04253 C5H7NO3 130.04981 Riboflavin 6.87 376.13743 C17H20N4O6 377.14471 Ribothymidine 1.9 258.08555 C10H14N2O6 259.09283 Sphingosine 12.14 299.28272 C18H37NO2 282.27929 Stearic acid 0.31 284.27173 C18H36O2 285.279 Succinic acid semialdehyde 1.26 102.03155 C4H6O3 103.03883 Succinylacetone 9.06 158.05808 C7H10O4 159.06536 Tetrahydrocortisone 8.92 364.22515 C21H32O5 365.23243 Theobromine 6.09 180.06477 C7H8N4O2 181.07205 Thymine 5.07 126.04292 C5H6N2O2 127.05019 Thyroxine 10.18 776.68642 C15H11I4NO4 777.6937 Tiglylglycine 2.23 157.07392 C7H11NO3 158.0812 Traumatic acid 9.08 228.13578 C12H20O4 229.14306 Trimethylamine 1.25 59.07352 C3H9N 60.0808 Tryptamine 21.21 160.09997 C10H12N2 161.10724 Tyramine 6.52 137.08406 C8H11NO 138.09133 Uracil 3.48 112.0271 C4H4N2O2 113.03438 Urea 2.41 60.03245 CH4N2O 61.03972 Uric acid 2.31 168.02839 C5H4N4O3 169.03567 Uridine 2.27 244.0697 C9H12N2O6 245.07697 Urocanic acid 5.02 138.04294 C6H6N2O2 139.05021 Vitamin D3 21.37 384.33861 C27H44O 385.34588 Xanthine 3.01 152.03345 C5H4N4O2 153.04073 METABOLITES_END #END