#METABOLOMICS WORKBENCH SIMR_Core_Facility_20250107_205900 DATATRACK_ID:5511 STUDY_ID:ST003671 ANALYSIS_ID:AN006028 PROJECT_ID:PR002276 VERSION 1 CREATED_ON January 16, 2025, 7:52 pm #PROJECT PR:PROJECT_TITLE Discovery of Metabolic Biomarkers for Gestational Diabetes Mellitus: An In-Depth PR:PROJECT_TITLE Metabolomics Investigation Utilizing Mass Spectrometry PR:PROJECT_SUMMARY Gestational diabetes mellitus (GDM) is a predominant medical complication Aims: PR:PROJECT_SUMMARY Gestational diabetes mellitus (GDM) is a predominant medical complication during PR:PROJECT_SUMMARY pregnancy, which is characterized by a glucose intolerance identified during PR:PROJECT_SUMMARY pregnancy and generally resolved after childbirth. Women with a GDM history are PR:PROJECT_SUMMARY 7 times more subject to develop type 2 diabetes compared to healthy pregnant PR:PROJECT_SUMMARY women. Metabolic alteration during pregnancy has been suggested as an underlying PR:PROJECT_SUMMARY cause of GDM. Metabolomics of collected blood from GDM pregnant women indicate PR:PROJECT_SUMMARY that GDM is associated with alteration of amino acids, fatty acids, and PR:PROJECT_SUMMARY glycolysis. However, deep metabolomics analysis to identify complicated and PR:PROJECT_SUMMARY unique pathways that can guide prognosis and treatment are not fully determined PR:PROJECT_SUMMARY particularly with Middle Eastern women. Developing such data in comparison to PR:PROJECT_SUMMARY published data will help to provide more understanding of the disease PR:PROJECT_SUMMARY progression and for target treatment. Methods: In this research, we utilized PR:PROJECT_SUMMARY metabolomics-assisted technology to identify dysregulated metabolic pathways and PR:PROJECT_SUMMARY metabolites in pregnant women with GDM compared to healthy pregnant women. PR:PROJECT_SUMMARY Trapped ion mobility spectrometry time-of-flight TIMS-QTOF MS was employed on PR:PROJECT_SUMMARY blood samples collected from 32 GDM pregnant women in comparison to 20 healthy PR:PROJECT_SUMMARY pregnant women. This was followed by significant statistical analysis including PR:PROJECT_SUMMARY two-tailed independent Student's t-test, P<0.05 will be considered significant. PR:PROJECT_SUMMARY These findings facilitate clear understanding of underlying metabolic pathways PR:PROJECT_SUMMARY and early detection of GDM and hence will enable effective targeting treatment. PR:PROJECT_SUMMARY Results: The student t-test analysis was used, 33 of the 108 metabolites that PR:PROJECT_SUMMARY were discovered had statistical significance (p<0.05) when compared between the PR:PROJECT_SUMMARY two groups. When compared to the control group, which consists of normal PR:PROJECT_SUMMARY pregnant women, the gestational diabetes group had significantly lower levels of PR:PROJECT_SUMMARY citramalic acid, creatinine, D-arginine, and glutamine, while the group with PR:PROJECT_SUMMARY gestational diabetes had higher levels of 4-aminohippuric acid, homovanillic PR:PROJECT_SUMMARY acid, alpha-aspartyl-lysine, L-aspartyl-L-phenvlalanine, L-valine, L-leucine, PR:PROJECT_SUMMARY and normetanepherine. Conclusion: Understanding specific metabolic interactions PR:PROJECT_SUMMARY aids pregnant GDM patients in comprehending many factors affecting their PR:PROJECT_SUMMARY metabolic environment. In addition to enhancing our understanding of the PR:PROJECT_SUMMARY molecular mechanisms underlying GDM, this knowledge makes it possible to explore PR:PROJECT_SUMMARY targeted therapeutics for its management or prevention by altering unusual PR:PROJECT_SUMMARY metabolomic pathways. 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 Discovery of Metabolic Biomarkers for Gestational Diabetes Mellitus: An In-Depth ST:STUDY_TITLE Metabolomics Investigation Utilizing Mass Spectrometry   ST:STUDY_SUMMARY Aims: Gestational diabetes mellitus (GDM) is a predominant medical complication ST:STUDY_SUMMARY during pregnancy, which is characterized by a glucose intolerance identified ST:STUDY_SUMMARY during pregnancy and generally resolved after childbirth. Women with a GDM ST:STUDY_SUMMARY history are 7 times more subject to develop type 2 diabetes compared to healthy ST:STUDY_SUMMARY pregnant women. Metabolic alteration during pregnancy has been suggested as an ST:STUDY_SUMMARY underlying cause of GDM. Metabolomics of collected blood from GDM pregnant women ST:STUDY_SUMMARY indicate that GDM is associated with alteration of amino acids, fatty acids, and ST:STUDY_SUMMARY glycolysis. However, deep metabolomics analysis to identify complicated and ST:STUDY_SUMMARY unique pathways that can guide prognosis and treatment are not fully determined ST:STUDY_SUMMARY particularly with Middle Eastern women. Developing such data in comparison to ST:STUDY_SUMMARY published data will help to provide more understanding of the disease ST:STUDY_SUMMARY progression and for target treatment. Methods: In this research, we utilized ST:STUDY_SUMMARY metabolomics-assisted technology to identify dysregulated metabolic pathways and ST:STUDY_SUMMARY metabolites in pregnant women with GDM compared to healthy pregnant women. ST:STUDY_SUMMARY Trapped ion mobility spectrometry time-of-flight TIMS-QTOF MS was employed on ST:STUDY_SUMMARY blood samples collected from 32 GDM pregnant women in comparison to 20 healthy ST:STUDY_SUMMARY pregnant women. This was followed by significant statistical analysis including ST:STUDY_SUMMARY two-tailed independent Student's t-test, P<0.05 will be considered significant. ST:STUDY_SUMMARY These findings facilitate clear understanding of underlying metabolic pathways ST:STUDY_SUMMARY and early detection of GDM and hence will enable effective targeting treatment. ST:STUDY_SUMMARY Results: The student t-test analysis was used, 33 of the 108 metabolites that ST:STUDY_SUMMARY were discovered had statistical significance (p<0.05) when compared between the ST:STUDY_SUMMARY two groups. When compared to the control group, which consists of normal ST:STUDY_SUMMARY pregnant women, the gestational diabetes group had significantly lower levels of ST:STUDY_SUMMARY citramalic acid, creatinine, D-arginine, and glutamine, while the group with ST:STUDY_SUMMARY gestational diabetes had higher levels of 4-aminohippuric acid, homovanillic ST:STUDY_SUMMARY acid, alpha-aspartyl-lysine, L-aspartyl-L-phenvlalanine, L-valine, L-leucine, ST:STUDY_SUMMARY and normetanepherine. Conclusion: Understanding specific metabolic interactions ST:STUDY_SUMMARY aids pregnant GDM patients in comprehending many factors affecting their ST:STUDY_SUMMARY metabolic environment. In addition to enhancing our understanding of the ST:STUDY_SUMMARY molecular mechanisms underlying GDM, this knowledge makes it possible to explore ST:STUDY_SUMMARY targeted therapeutics for its management or prevention by altering unusual ST:STUDY_SUMMARY metabolomic pathways. 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 - S 100-11390 Treatment:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 100-11390.d SUBJECT_SAMPLE_FACTORS - S 102-11393 Treatment:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 102-11393.d SUBJECT_SAMPLE_FACTORS - S 104-11395 Treatment:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 104-11395.d SUBJECT_SAMPLE_FACTORS - S 106-11397 Treatment:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 106-11397.d SUBJECT_SAMPLE_FACTORS - S 108-11399 Treatment:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 108-11399.d SUBJECT_SAMPLE_FACTORS - S 110-11401 Treatment:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 110-11401.d SUBJECT_SAMPLE_FACTORS - S 112-11403 Treatment:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 112-11403.d SUBJECT_SAMPLE_FACTORS - S 74-11363 Treatment:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 74-11363.d SUBJECT_SAMPLE_FACTORS - S 76-11365 Treatment:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 76-11365.d SUBJECT_SAMPLE_FACTORS - S 78-11367 Treatment:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 78-11367.d SUBJECT_SAMPLE_FACTORS - S 80-11369 Treatment:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 80-11369.d SUBJECT_SAMPLE_FACTORS - S 82-11372 Treatment:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 82-11372.d SUBJECT_SAMPLE_FACTORS - S 84-11374 Treatment:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 84-11374.d SUBJECT_SAMPLE_FACTORS - S 86-11376 Treatment:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 86-11376.d SUBJECT_SAMPLE_FACTORS - S 88-11378 Treatment:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 88-11378.d SUBJECT_SAMPLE_FACTORS - S 90-11380 Treatment:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 90-11380.d SUBJECT_SAMPLE_FACTORS - S 92-11382 Treatment:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 92-11382.d SUBJECT_SAMPLE_FACTORS - S 94-11384 Treatment:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 94-11384.d SUBJECT_SAMPLE_FACTORS - S 96-11386 Treatment:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 96-11386.d SUBJECT_SAMPLE_FACTORS - S 98-11388 Treatment:Control | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 98-11388.d SUBJECT_SAMPLE_FACTORS - S 114-11405 Treatment:Gestational Diabetes | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 114-11405.d SUBJECT_SAMPLE_FACTORS - S 116-11407 Treatment:Gestational Diabetes | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 116-11407.d SUBJECT_SAMPLE_FACTORS - S 118-11409 Treatment:Gestational Diabetes | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 118-11409.d SUBJECT_SAMPLE_FACTORS - S 120-11411 Treatment:Gestational Diabetes | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 120-11411.d SUBJECT_SAMPLE_FACTORS - S 122-11414 Treatment:Gestational Diabetes | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 122-11414.d SUBJECT_SAMPLE_FACTORS - S 124-11416 Treatment:Gestational Diabetes | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 124-11416.d SUBJECT_SAMPLE_FACTORS - S 126-11418 Treatment:Gestational Diabetes | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 126-11418.d SUBJECT_SAMPLE_FACTORS - S 128-11420 Treatment:Gestational Diabetes | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 128-11420.d SUBJECT_SAMPLE_FACTORS - S 130-11422 Treatment:Gestational Diabetes | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 130-11422.d SUBJECT_SAMPLE_FACTORS - S 132-11424 Treatment:Gestational Diabetes | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 132-11424.d SUBJECT_SAMPLE_FACTORS - S 134-11426 Treatment:Gestational Diabetes | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 134-11426.d SUBJECT_SAMPLE_FACTORS - S 136-11428 Treatment:Gestational Diabetes | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 136-11428.d SUBJECT_SAMPLE_FACTORS - S 138-11430 Treatment:Gestational Diabetes | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 138-11430.d SUBJECT_SAMPLE_FACTORS - S 140-11432 Treatment:Gestational Diabetes | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 140-11432.d SUBJECT_SAMPLE_FACTORS - S 142-11435 Treatment:Gestational Diabetes | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 142-11435.d SUBJECT_SAMPLE_FACTORS - S 144-11437 Treatment:Gestational Diabetes | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 144-11437.d SUBJECT_SAMPLE_FACTORS - S 146-11439 Treatment:Gestational Diabetes | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 146-11439.d SUBJECT_SAMPLE_FACTORS - S 148-11441 Treatment:Gestational Diabetes | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 148-11441.d SUBJECT_SAMPLE_FACTORS - S 150-11443 Treatment:Gestational Diabetes | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 150-11443.d SUBJECT_SAMPLE_FACTORS - S 152-11445 Treatment:Gestational Diabetes | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 152-11445.d SUBJECT_SAMPLE_FACTORS - S 154-11447 Treatment:Gestational Diabetes | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 154-11447.d SUBJECT_SAMPLE_FACTORS - S 156-11449 Treatment:Gestational Diabetes | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 156-11449.d SUBJECT_SAMPLE_FACTORS - S 158-11451 Treatment:Gestational Diabetes | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 158-11451.d SUBJECT_SAMPLE_FACTORS - S 160-11453 Treatment:Gestational Diabetes | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 160-11453.d SUBJECT_SAMPLE_FACTORS - S 162-11456 Treatment:Gestational Diabetes | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 162-11456.d SUBJECT_SAMPLE_FACTORS - S 164-11458 Treatment:Gestational Diabetes | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 164-11458.d SUBJECT_SAMPLE_FACTORS - S 166-11460 Treatment:Gestational Diabetes | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 166-11460.d SUBJECT_SAMPLE_FACTORS - S 168-11462 Treatment:Gestational Diabetes | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 168-11462.d SUBJECT_SAMPLE_FACTORS - S 170-11464 Treatment:Gestational Diabetes | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 170-11464.d SUBJECT_SAMPLE_FACTORS - S 172-11466 Treatment:Gestational Diabetes | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 172-11466.d SUBJECT_SAMPLE_FACTORS - S 174-11487 Treatment:Gestational Diabetes | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 174-11487.d SUBJECT_SAMPLE_FACTORS - S 176-11489 Treatment:Gestational Diabetes | Sample source:Human plasma RAW_FILE_NAME(Raw file name)=S 176-11489.d #COLLECTION CO:COLLECTION_SUMMARY For this study, 53 women in all were recruited. Samples of plasma were taken CO:COLLECTION_SUMMARY from 21 pregnant ladies with normal glucose blood levels and 32 hyperglycemic CO:COLLECTION_SUMMARY pregnant women. Blood samples were collected into heparinized tubes, and then CO:COLLECTION_SUMMARY centrifugation was performed for five minutes at 14,000 rpm to obtain plasma. CO:COLLECTION_SUMMARY Plasma samples were sent to the Research Institute University of Sharjah for CO:COLLECTION_SUMMARY additional analysis after being kept at –80 °C. The measurements of the CO:COLLECTION_SUMMARY results for fasting plasma glucose, changes in plasma levels of cardiometabolic CO:COLLECTION_SUMMARY risk, and associated pharmacotherapy in the second and third trimesters of CO:COLLECTION_SUMMARY pregnancy served as the foundation for this investigation. CO:SAMPLE_TYPE Blood (plasma) #TREATMENT TR:TREATMENT_SUMMARY No treatment/Not applicable #SAMPLEPREP SP:SAMPLEPREP_SUMMARY After the samples were aliquoted into 100 µL Eppendorf tubes, 300 µL of SP:SAMPLEPREP_SUMMARY methanol (from Wunstorfer Strasse, Seelze, Germany) was added. After the tubes SP:SAMPLEPREP_SUMMARY were well combined using a vortex mixer, they were incubated for two hours at SP:SAMPLEPREP_SUMMARY -20 °C. Following this time, the samples underwent another vortex and were SP:SAMPLEPREP_SUMMARY centrifuged at 14,000 rpm for 15 minutes. At 35–40 °C, the resultant SP:SAMPLEPREP_SUMMARY supernatant evaporated. To ensure the consistency and reliability of the SP:SAMPLEPREP_SUMMARY analysis, a quality control (QC) sample was created by combining an equal volume SP:SAMPLEPREP_SUMMARY (10 µL) from each sample. To assess the reproducibility of the analysis, this SP:SAMPLEPREP_SUMMARY QC sample was added to the system every nine to ten samples. Using Honeywell's SP:SAMPLEPREP_SUMMARY LC-MS CHROMASOLV in Wunstorfer Strasse, Seelze, Germany, the extracted samples SP:SAMPLEPREP_SUMMARY were reconstituted in 250 µL of 0.1% formic acid in deionized water prior to SP:SAMPLEPREP_SUMMARY injection. The supernatant was filtered after sample preparation in order to SP:SAMPLEPREP_SUMMARY prepare it for LC-MS/MS analysis. A 0.45 µm pore size hydrophilic nylon syringe SP:SAMPLEPREP_SUMMARY filter was used for this filtration. To preserve the integrity of the filtered SP:SAMPLEPREP_SUMMARY sample for subsequent analysis, it was carefully collected and placed inside LC SP:SAMPLEPREP_SUMMARY glass vials using a specialized insert. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Bruker Elute CH:COLUMN_NAME Hamilton Intensity Solo 2 C18 (100 x 2.1 mm, 1.8 um) CH:SOLVENT_A 100% water; 0.1% Formic Acid CH:SOLVENT_B 100% acetonitrile; 0.1% Formic Acid CH:FLOW_GRADIENT 0–2 min, 99% A: 1% B; 2–17 min, 99–1% A: 1–99% B; 17–20 min, 99% B: 1% CH:FLOW_GRADIENT A was the gradient program. 0.25 ml/min was the set flow rate. Next, 99% B to CH:FLOW_GRADIENT 99% A for 20–20.1 min; 99% A: 1% B at 0.35 ml/min flow rate for 20.1–28.5 CH:FLOW_GRADIENT min; and 99% A: 1% B at 0.25 ml/min for 28.5–30 min CH:FLOW_RATE 250 uL/min - 350uL/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 Sodium formate was the calibrant used in the external calibration procedure. The MS:MS_COMMENTS two parts of the acquisition procedure were the auto MS scan, which took 0 to MS:MS_COMMENTS 0.3 minutes, and the auto MS/MS, which took 0.3 to 30 minutes and included MS:MS_COMMENTS fragmentation. At 12 Hz, both segments were run in the positive mode. The MS:MS_COMMENTS automatic in-run mass scan range was ±0.5 for the precursor ion width and MS:MS_COMMENTS covered 20–1300 m/z. For every cycle of 0.5 seconds, three precursors were MS:MS_COMMENTS selected, and 400 counts served as the threshold. Following three spectra, MS:MS_COMMENTS active exclusion was started, and it was lifted after 0.2 minutes.The MS:MS_COMMENTS MetaboScape® 4.0 software (Bruker Daltonics, Billerica, MA, USA) was used to MS:MS_COMMENTS analyze the collected data. The T-ReX 2D/3D workflow used bucketing parameters MS:MS_COMMENTS for the processed data, which included a peak length spanning 7 spectra, an MS:MS_COMMENTS intensity threshold of 1000, and peak area for quantification. Mass spectra MS:MS_COMMENTS calibration was performed in the range of 0-0.3 min, using features from at MS:MS_COMMENTS least 50 to 186 samples. With a mass range of 50 to 1300 m/z and a retention MS:MS_COMMENTS time range of 0.3 to 25 minutes, the auto MS/MS scan adhered to the average MS:MS_COMMENTS methodology. For the LC-QTOF analysis, duplicate samples from 52 individuals in MS:MS_COMMENTS each group were collected. Following the combination of these samples, a dataset MS:MS_COMMENTS with 3625 distinct features was produced. By matching the retention duration and MS:MS_COMMENTS MS/MS spectra to the HMBD 4.0 database—carefully designed to meet the unique MS:MS_COMMENTS requirements of the metabolomics community—metabolites were identified. After MS:MS_COMMENTS filtering with MetaboScape®, an extensive collection of 108 unique metabolites MS:MS_COMMENTS was selected. The quantitative data matrix was created using each metabolite's MS:MS_COMMENTS peak intensities. The metabolite datasets contained only those metabolites that MS:MS_COMMENTS were statistically significant (p-value < 0.05*) and listed in the human MS:MS_COMMENTS metabolome database 4.0 (HMDB). The human metabolites were filtered using the MS:MS_COMMENTS HMDB online database (https://hmdb.ca/metabolites/HMDB0059911). There were still MS:MS_COMMENTS 108 distinct metabolites after HMDB filtration. The MetaboAnalyst 5.0 software, MS:MS_COMMENTS developed by McGill University in Montreal, QC, Canada, is a comprehensive MS:MS_COMMENTS platform for metabolomics data analysis. The metabolite datasets were exported MS:MS_COMMENTS as CSV files and then imported into the program (16). The most distinctive MS:MS_COMMENTS characteristics within the group under study were chosen using MetaboAnalyst's MS:MS_COMMENTS sparse partial least squares-discriminant analysis (sPLS-DA) method for sample MS:MS_COMMENTS classification. By applying the false discovery rate (FDR) approach, multiple MS:MS_COMMENTS hypothesis testing corrections were applied with the goal of minimizing the rate MS:MS_COMMENTS of false positives. A two-tailed independent Student's t-test was used to MS:MS_COMMENTS determine whether the pregnant women with GDM had significantly different MS:MS_COMMENTS metabolites from the pregnant normoglycemic group. As a result, a volcano plot MS:MS_COMMENTS was made to show the fold change (p<0.05*, FC=1.25) and statistical MS:MS_COMMENTS significance, emphasizing the dysregulation of cellular metabolites for each MS:MS_COMMENTS condition. Metaboanalyst was utilized in the construction of Functional MS:MS_COMMENTS Enrichments. Furthermore, pathway analysis and metabolite set enrichment were MS:MS_COMMENTS conducted using MetaboAnalyst 5.0 (https://www.metaboanalyst.ca). #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS AU MS_METABOLITE_DATA_START Samples S 100-11390 S 102-11393 S 104-11395 S 106-11397 S 108-11399 S 110-11401 S 112-11403 S 74-11363 S 76-11365 S 78-11367 S 80-11369 S 82-11372 S 84-11374 S 86-11376 S 88-11378 S 90-11380 S 92-11382 S 94-11384 S 96-11386 S 98-11388 S 114-11405 S 116-11407 S 118-11409 S 120-11411 S 122-11414 S 124-11416 S 126-11418 S 128-11420 S 130-11422 S 132-11424 S 134-11426 S 136-11428 S 138-11430 S 140-11432 S 142-11435 S 144-11437 S 146-11439 S 148-11441 S 150-11443 S 152-11445 S 154-11447 S 156-11449 S 158-11451 S 160-11453 S 162-11456 S 164-11458 S 166-11460 S 168-11462 S 170-11464 S 172-11466 S 174-11487 S 176-11489 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:Gestational Diabetes | Sample source:Human plasma Treatment:Gestational Diabetes | Sample source:Human plasma Treatment:Gestational Diabetes | Sample source:Human plasma Treatment:Gestational Diabetes | Sample source:Human plasma Treatment:Gestational Diabetes | Sample source:Human plasma Treatment:Gestational Diabetes | Sample source:Human plasma Treatment:Gestational Diabetes | Sample source:Human plasma Treatment:Gestational Diabetes | Sample source:Human plasma Treatment:Gestational Diabetes | Sample source:Human plasma Treatment:Gestational Diabetes | Sample source:Human plasma Treatment:Gestational Diabetes | Sample source:Human plasma Treatment:Gestational Diabetes | Sample source:Human plasma Treatment:Gestational Diabetes | Sample source:Human plasma Treatment:Gestational Diabetes | Sample source:Human plasma Treatment:Gestational Diabetes | Sample source:Human plasma Treatment:Gestational Diabetes | Sample source:Human plasma Treatment:Gestational Diabetes | Sample source:Human plasma Treatment:Gestational Diabetes | Sample source:Human plasma Treatment:Gestational Diabetes | Sample source:Human plasma Treatment:Gestational Diabetes | Sample source:Human plasma Treatment:Gestational Diabetes | Sample source:Human plasma Treatment:Gestational Diabetes | Sample source:Human plasma Treatment:Gestational Diabetes | Sample source:Human plasma Treatment:Gestational Diabetes | Sample source:Human plasma Treatment:Gestational Diabetes | Sample source:Human plasma Treatment:Gestational Diabetes | Sample source:Human plasma Treatment:Gestational Diabetes | Sample source:Human plasma Treatment:Gestational Diabetes | Sample source:Human plasma Treatment:Gestational Diabetes | Sample source:Human plasma Treatment:Gestational Diabetes | Sample source:Human plasma Treatment:Gestational Diabetes | Sample source:Human plasma Treatment:Gestational Diabetes | Sample source:Human plasma 2,4-Diaminobutyric acid 1740 0 546 290 0 230 536 0 0 538 0 0 390 350 0 1584 504 1276 436 916 874 780 656 2300 1180 582 730 920 900 666 0 648 0 0 2198 1306 610 2202 1582 1110 1568 512 1166 2182 572 840 992 754 0 974 1184 928 2-Aminobenzoic acid 1154 960 982 0 1084 828 892 896 1382 1938 1420 508 1670 950 910 572 2574 770 914 1462 1560 1310 990 1998 1694 992 2918 2716 1024 768 1240 1788 1306 1216 2720 1704 990 1024 1280 1180 1070 1118 1390 1732 526 1410 1642 1582 2430 812 1082 1098 2-Hydroxy-3-methylbutyric acid 1786 2310 1746 2114 1644 1630 1896 1966 3218 2708 2016 1662 2610 2356 1722 1940 2530 2244 1328 1876 1814 1388 2142 2466 2568 3506 3714 3736 2410 2112 1688 4210 2294 1368 3734 3306 1562 3214 3920 3112 3356 1850 2280 2674 1764 2108 2712 2792 1850 2398 2508 2440 2-Pyrrolidinone 1426 968 390 1026 350 0 798 0 874 1036 1232 0 814 594 874 734 946 778 604 562 1072 334 368 1058 710 1204 946 2016 904 300 716 1270 2208 436 0 1376 636 1582 1028 2788 5378 1098 3654 0 878 1478 538 0 0 1042 1002 0 3-Hexenedioic acid 2512 1712 1678 2288 782 1860 2272 1894 1386 3464 942 2786 2044 1160 1604 1788 1328 2158 1032 2356 1868 1728 2046 1662 2062 1754 6914 1776 1748 2114 2360 7888 3106 1060 2056 1476 1012 1712 2376 2352 1386 2056 2392 2600 1974 1556 1842 1864 3018 2914 3298 1620 3-Methylindole 13968 7594 8026 9312 1682 4612 6748 7714 12236 13162 8068 4076 15626 0 6766 6998 12764 9180 8542 6934 8714 2624 8808 9812 10534 11840 18864 19164 8784 8328 7484 13076 6688 4586 22934 11236 6692 24106 13972 14216 15898 9786 9004 15284 5184 8072 5886 12290 8680 4824 11072 10004 Acetoin 2128 2458 0 1734 1568 1786 2662 1676 2038 1206 1390 1522 1820 1740 2750 1624 2112 0 1528 2472 1744 1450 1922 1920 1884 1598 2196 2306 2300 1294 1898 1858 1594 2136 1640 1304 1818 1552 2304 2252 2250 1544 1642 1770 1502 1942 1650 2066 1994 1472 1664 1240 Citramalic acid 1910 1570 1606 2350 1818 1520 1822 2136 1590 1774 1630 1826 1590 1932 1994 2336 1806 1654 1592 1450 1644 1448 1270 0 1518 1412 1630 1758 1448 0 1630 1800 1436 1778 0 1456 1632 1474 1160 1680 1776 1682 1490 1638 1640 1414 1676 1630 1492 1348 1380 1356 Coumarin 5110 4262 4950 6616 4036 3098 5086 0 4730 0 5752 0 7260 5638 3168 5514 7568 4324 3466 4670 7030 3366 4356 6616 5888 7858 11924 6570 5388 5966 5208 0 0 2934 0 6588 3770 7934 0 0 0 2376 0 0 4048 5326 0 0 0 3822 0 0 Creatine 2210 776 1480 1714 970 794 986 1570 998 1744 1642 876 1496 1360 1186 1378 1112 878 1480 1366 2256 1202 970 672 660 1332 1478 2190 1150 1128 680 1532 2056 1200 1428 1020 708 1040 962 1556 2696 794 1060 1030 1330 1544 1470 1388 748 576 934 1640 Creatinine 4642 3444 3584 3994 4096 3562 2884 4476 2638 4566 4322 2552 3140 4436 2750 2360 2488 2568 5058 3324 2226 2886 3122 3288 4316 2166 3732 4640 2990 2584 2506 3766 2966 1860 3076 2536 2396 2968 1276 2508 2182 2200 3264 3430 1622 2796 2012 1402 3178 3282 2180 2548 D-Lysine 490 1044 882 536 746 698 980 1654 684 556 584 1658 1244 660 0 636 796 668 476 682 880 0 850 550 656 732 938 362 764 1440 740 524 854 0 0 678 0 628 756 708 476 704 784 804 1410 706 394 592 912 778 898 568 Ethanolamine 5234 2804 0 1800 0 0 726 678 0 7518 974 0 2506 1648 2418 1540 2962 1518 972 1076 516 0 2712 3504 2086 2708 12416 13142 888 920 2114 1908 1114 0 8262 3506 1098 9754 1742 9610 5474 1800 1918 13410 1072 1430 662 2412 900 816 1890 1652 Guanidine 2190 2806 1566 1738 1896 1050 1468 1236 1842 2720 2068 2190 1178 1546 1664 2064 1800 1314 1168 2010 1190 1638 2358 1918 1800 1874 2162 1728 1194 1468 1000 3192 1568 1204 2380 2238 1228 1294 1574 2196 966 1022 1494 1194 1386 1184 918 1772 2304 1308 1368 1936 Homocysteine 1866 1888 1660 2884 1928 1666 1220 1960 2148 3438 2326 1866 1512 1746 1764 1328 1890 1682 2090 2446 1616 1898 1430 2210 2466 2476 2658 6052 1934 1924 1410 4384 1896 2248 3292 3064 1446 2792 2798 2510 2308 2066 1752 2326 1368 2208 2004 2554 2844 1876 1792 2156 Hydroxyisocaproic acid 1572 1610 1670 1586 1360 1482 1442 1476 1850 1462 1700 1394 1550 1608 1480 1530 0 0 1404 0 1282 1198 1632 0 1476 1406 1796 1550 1410 1226 0 1584 1332 1538 1184 1312 1778 1558 1764 0 1438 1546 1150 1442 1344 1748 1356 1316 2106 1736 1206 1566 Hypoxanthine 7234 9974 6694 8842 30792 8056 3786 13510 9382 9392 3022 6578 5750 6956 4528 7480 11854 12332 6640 8708 8954 4400 0 8374 7514 29618 18466 21114 17326 14864 15864 0 0 6880 0 11358 4176 0 26582 0 0 11940 0 0 13944 10584 0 0 0 13642 0 0 Imidazole 1960 1544 2138 2316 1016 882 1560 0 0 866 1630 0 2472 0 1128 702 2126 0 1030 2096 1148 1954 650 9470 1784 2348 6850 1842 0 768 2938 2140 1416 0 8766 0 1894 2432 0 0 686 1376 780 0 0 0 580 1920 2276 1262 0 720 Indole 91200 53456 51334 66610 10604 23912 42696 46438 73532 86122 53580 24644 98386 64170 37822 54492 89048 60702 55862 35386 40198 20368 44906 83926 0 80444 114496 132976 46006 51360 60958 89348 39338 29140 160562 87392 46422 189182 86176 96188 108904 52548 59484 122592 25876 47874 35420 72054 54824 30722 60546 63718 L-Alanine 0 638 484 566 0 0 368 782 0 870 436 496 816 0 0 448 0 258 204 898 672 436 0 0 464 686 1262 1668 0 532 382 894 474 604 0 726 0 492 722 1244 828 658 446 608 420 626 808 916 0 266 478 764 L-Alloisoleucine 1528 924 704 1496 634 0 1406 1438 554 894 1498 2128 1256 1056 2222 5368 1226 1430 2356 2166 1850 826 1532 2306 2304 3176 7764 5620 2560 1988 1388 5720 1976 880 13882 5316 2816 7138 1612 5056 5500 1744 5048 7962 1636 3562 4894 5118 1454 1852 1378 4644 L-Glutamine 2084 2458 1226 1234 596 1080 1738 2304 1614 2652 1178 694 1516 1050 1348 1228 662 692 1770 988 662 716 660 454 1100 0 450 1860 1534 692 940 1220 1096 1112 746 834 1102 466 298 1044 1400 1182 2362 1528 456 1274 1796 832 926 1120 472 1042 L-Homoserine 424 644 474 700 0 218 196 328 0 534 0 0 592 396 756 0 0 516 1130 488 628 340 584 592 574 378 1110 1340 682 630 626 1178 708 0 1494 798 420 678 848 838 1282 0 1194 1828 660 552 898 1008 810 642 0 1398 L-Leucine 3698 3956 2414 4658 1156 3118 2622 3500 3126 2520 3340 3760 3892 2052 4126 11596 3272 3410 6916 3802 3656 2366 4070 5598 4456 7612 18140 14886 9414 3244 3544 12464 5468 2994 31234 13636 7478 16760 7798 15022 10862 5386 15896 15356 5952 7906 13054 11364 4096 4914 3750 11606 L-Norleucine 5672 2964 4218 3196 3794 4416 5104 3590 2640 3944 7668 6994 5686 9990 1018 2574 3396 1682 1974 5202 5354 1448 3166 1482 1938 342 1078 3322 4270 2168 8032 1124 1812 8614 380 0 2170 542 5136 7938 4598 4876 12322 4526 1034 6810 10928 1272 5928 6724 9054 512 L-Proline 492 1194 362 1244 360 0 0 914 0 1198 4790 1282 668 1676 938 1300 4614 372 824 922 8668 750 2090 4118 626 3240 1336 2554 4162 1564 0 1588 1840 1118 2970 3738 620 3554 5330 13682 3472 228 5398 3892 1010 2948 1682 1376 1480 860 652 1684 L-Valine 2508 3290 1632 3470 0 1298 2188 2632 1992 2020 2352 3646 2120 1474 3698 8646 2924 3122 7694 2126 3910 2180 3500 6084 3380 6536 17956 12036 8638 3370 2638 10298 4236 2216 27450 11316 4738 13192 4672 10592 12738 4322 13460 14646 4900 6928 12374 10022 3166 7404 4468 7286 Levulinic acid 1056 1848 1132 1282 1084 1206 898 946 1512 1438 1246 768 1926 1512 1042 1290 1584 1064 1492 1108 1084 812 1044 2000 1608 2084 2866 2546 1184 1158 1270 2210 1222 632 2770 2172 1214 2106 2502 1690 1508 1688 1712 1666 858 978 1048 1746 1664 854 1124 1688 Methylglutaric acid 1728 764 788 762 558 788 962 1174 0 532 0 1252 0 1092 1092 1056 746 2608 1352 488 1190 978 0 5674 1542 972 474 1676 1260 680 734 966 1086 898 1502 1984 1760 1460 3314 1926 2384 1980 2070 3314 0 1266 2742 1950 844 2032 2016 1772 N-Methyl-a-aminoisobutyric acid 1862 1608 2632 1914 1322 1808 1840 2868 5340 1202 1888 1868 2378 1832 1684 1734 2892 2386 1122 988 1828 1488 1806 1670 1488 5830 2084 1382 1642 1224 1060 1574 1454 1950 1950 2250 1648 1916 1608 1650 1382 2176 4228 1878 1700 1640 2364 1286 1468 3146 3694 1244 N-Methyl-D-aspartic acid 1234 866 770 768 558 626 596 948 0 1284 396 1468 900 610 1334 3658 1786 1276 2048 1648 866 1082 2070 2722 1470 1836 3770 3094 2092 1480 800 1698 1430 690 5094 1948 1750 2160 2150 2208 2146 1732 3372 3942 1862 1530 1734 1514 1364 982 1020 3632 Oxalacetic acid 0 504 504 604 310 612 826 0 446 824 674 0 574 542 0 536 632 562 0 410 634 762 464 0 0 608 538 722 564 384 476 438 436 474 382 308 274 546 208 418 318 0 518 532 358 448 298 434 390 240 430 0 Phenylacetaldehyde 484 288 368 504 312 0 680 682 810 422 482 504 252 202 718 972 544 616 438 336 520 522 0 522 0 482 0 354 520 292 582 642 478 500 450 446 246 520 708 0 318 392 0 530 356 444 658 522 400 560 472 0 Phenylacetic acid 846 462 496 340 0 0 392 0 606 0 0 396 0 0 594 542 452 580 798 846 320 680 720 838 854 824 448 670 726 308 916 482 448 500 608 906 1280 456 790 666 542 740 746 1096 760 546 1450 1064 768 0 932 654 Phenylpropiolic acid 1680 2926 1434 2384 1350 1832 1852 1808 1400 2904 1194 1852 2490 1778 1716 2220 2436 1682 2084 2332 1562 1352 2242 2202 2118 1318 3268 2324 1896 1870 1870 2498 1998 1458 2264 1660 1012 1264 1740 1452 1558 1100 2134 2152 0 1810 2002 1516 1196 2248 1550 1252 Phosphoric acid 296 0 0 0 0 0 0 818 832 0 634 356 474 528 0 282 802 362 504 636 450 718 444 702 354 0 394 858 536 872 732 452 224 0 566 628 372 444 438 1022 0 438 508 0 0 0 506 906 442 540 482 792 Pipecolic acid 680 842 666 2224 418 714 0 1116 1200 1336 824 976 1214 754 772 934 1062 2410 1140 1418 1054 1074 892 966 1482 1082 2988 2318 2312 542 1198 4146 1440 906 2356 1596 758 1328 2624 4080 1714 1376 1454 1576 542 1114 1288 1774 1802 1022 626 1324 Pyroglutamic acid 2628 4100 2640 1370 1842 2830 0 5138 2126 4874 3036 2160 2942 2666 2764 770 3364 3338 3520 1972 2942 3312 556 1548 10626 10546 14648 3994 2022 1730 5434 15172 1274 1716 6930 2646 0 15630 1882 1926 15352 1368 2282 3748 2088 4218 7428 6288 1842 4502 1708 6934 Pyrrolidonecarboxylic acid 7008 17034 7410 10648 5876 6020 4792 0 6858 20310 8166 11198 8176 4876 5846 10874 10418 6576 10202 11842 6810 7038 8648 14804 18598 35620 40444 37564 18332 10138 12198 0 0 3776 0 27412 6336 19598 19880 0 318 16340 0 0 11410 12700 0 0 0 8810 0 34298 Pyruvaldehyde 3704 4348 3728 4684 4878 4754 4336 5334 4652 4750 5486 5480 4202 4236 5182 4216 2620 6100 4968 4538 3402 4428 3774 3594 3096 3868 5566 4522 3414 4200 3296 3248 3798 3712 3428 3402 4232 3770 4624 3946 4454 4810 4456 4440 4510 3086 3554 4130 3752 3330 3470 3086 Succinic acid semialdehyde 960 786 786 484 470 582 816 634 484 684 740 570 794 776 530 488 692 584 1018 612 1114 866 706 560 724 684 1158 890 900 404 940 956 418 330 688 574 424 844 542 2638 862 494 624 946 442 960 524 272 722 602 538 528 Triethylamine 602 1496 478 1502 518 582 286 884 0 1538 0 584 6846 640 0 1380 1996 0 352 778 952 410 684 3636 1698 3538 0 1650 864 540 536 9056 2058 0 42236 4396 2742 7104 888 2210 1718 0 766 1252 1020 2002 6468 36236 1508 834 1776 1732 Trimethylamine 18494 25810 23002 23116 6052 14654 23080 53524 6702 27782 47986 13742 68616 0 32840 32272 39144 64626 11202 20634 29548 24388 59290 7282 46878 41196 98364 125308 38502 10764 10828 73028 32766 22090 38138 94536 8264 100784 39216 35168 59946 46396 0 29722 9894 23916 36000 8768 50130 35994 29036 82858 Uracil 1378 1446 1024 1836 2026 1066 942 0 1544 0 860 0 794 656 860 1576 848 1494 1052 1222 1082 1170 1210 1130 826 1208 1764 374 1524 1014 706 0 0 916 0 1036 1152 1598 0 0 0 0 0 0 914 522 0 0 0 1400 0 0 Urea 1734 2042 1788 2096 1948 2284 1146 3154 3082 4882 1896 4732 2000 1290 1696 1542 3466 2800 1510 2510 1548 1596 1684 1520 1364 1768 2624 6020 1980 1530 1508 6264 1938 1976 1994 1886 1160 1944 4752 2134 2578 2182 1290 1288 1270 2260 2544 6760 2666 1678 1822 2302 Urocanic acid 614 424 670 262 480 512 0 558 386 564 422 0 512 498 672 566 776 614 366 886 502 382 0 808 0 2640 1022 848 1426 634 820 472 500 278 694 724 682 688 760 804 2094 498 340 3414 986 1556 866 982 918 624 0 0 (R)-Lipoic acid 798 1096 566 754 882 948 692 1264 750 1344 510 906 614 906 1116 710 772 834 822 1018 836 476 758 834 930 1304 980 730 698 1084 636 1524 712 920 682 1266 512 854 864 682 924 654 790 830 1136 534 1030 1236 820 824 842 858 1-Methylguanine 2282 2290 1266 1284 748 876 728 0 1018 982 0 0 1526 2066 1772 1232 1192 1342 1266 1200 826 1198 1624 2094 1964 0 3802 0 1476 506 796 0 0 0 0 1302 702 2658 0 0 0 0 0 0 1090 682 0 0 0 802 0 0 2-Furoylglycine 2008 2950 2216 1946 2078 1198 2020 3906 1880 3298 1264 3190 1908 1554 2088 3476 4500 2482 2246 4620 1862 3168 3086 4118 2850 4908 5106 3860 2466 2096 1792 4818 3628 1694 6120 4312 1558 3232 5506 3196 2486 3494 3418 4362 3930 1790 2282 5498 3250 2012 2966 5248 3,4,5-Trimethoxycinnamic acid 3964 5060 7390 9058 1386 576 2730 3870 452 30930 8588 1016 15350 12460 1888 556 3472 1538 1212 0 0 0 0 1248 0 4180 3688 1320 0 3212 1560 2686 6104 0 13220 20000 2496 4466 9262 31282 1632 1098 1070 9144 1014 2122 1464 15456 1328 434 1634 3706 3-Methylxanthine 1302 0 1302 626 644 366 884 0 414 684 2050 0 2486 800 960 1134 2274 1054 344 1152 864 1228 1006 1598 686 2840 2620 1810 1492 0 1154 1106 576 0 1614 1412 446 1404 0 0 710 0 0 0 0 0 0 0 618 434 1188 1296 3-Phenylbutyric acid 1156 0 798 516 1062 1324 1104 1070 976 1038 1184 1152 1040 908 0 850 948 0 1044 812 980 950 0 1058 1604 0 0 1194 1022 0 1378 1002 902 870 786 882 1120 848 872 0 1112 1014 948 880 834 868 0 686 782 804 826 830 4-Aminohippuric acid 0 5888 5970 5568 4622 9214 6168 6230 6328 4310 5814 5206 5986 4780 4328 5618 4040 5294 4738 6672 4664 3384 3912 14536 8818 6078 8414 9506 13202 4272 7106 8088 7748 7552 9804 10576 8344 9438 7096 10406 10210 8124 9400 9354 9122 10494 10210 10650 4264 8296 11236 10012 5-Hydroxy-L-tryptophan 2306 2120 1468 3096 0 754 1184 764 1808 2620 2940 1298 2932 2452 1972 5592 9530 2498 2662 1414 10100 648 3242 4640 2864 4888 3044 5892 2884 2916 1154 2498 0 2126 0 4658 2502 12228 3102 20618 7724 1322 0 4934 2138 2194 0 0 0 1440 2058 0 5-Hydroxyindoleacetic acid 2568 3020 2344 3190 386 2264 0 1796 4492 5488 2590 814 3120 1492 0 1808 3522 744 1834 3128 2394 0 2400 3030 1634 2782 11842 9710 1790 356 0 3874 320 1028 15952 1134 370 8672 5342 4840 7150 1188 1606 7158 702 1534 0 3834 552 0 896 882 7-Methylxanthine 0 906 802 1342 696 1164 666 0 1136 952 0 1004 888 794 946 0 1056 996 1232 956 940 870 0 710 1156 742 702 692 948 0 750 878 804 490 890 788 904 712 752 642 1014 714 744 632 1282 864 942 652 888 754 638 524 Asymmetric dimethylarginine 3604 4176 2660 2934 1778 2276 2262 1712 3464 4736 3104 1650 3824 2630 3068 2940 2898 2530 2684 2694 1754 2516 3952 3240 3188 5650 4880 7054 2170 2862 2486 4686 1716 2296 3362 0 1982 4432 4206 3254 0 3436 2378 4980 2404 2176 0 0 2514 2074 1940 4506 Cis-Aconitic acid 0 0 708 562 1264 0 1590 1016 1414 588 746 1278 886 1198 926 874 868 0 544 1472 0 950 1054 956 2278 702 664 0 706 1272 1992 1376 1084 1514 462 466 1086 0 1940 0 0 718 1448 0 816 860 0 726 956 1618 1454 1960 D-Arginine 10810 16294 9724 10436 11412 5756 8460 7576 12172 13936 10440 11540 11090 7358 11722 9918 8082 7036 5566 12044 6682 8496 9722 7208 6808 9524 9208 7620 4192 8648 6384 10730 8952 5176 12736 12622 5824 8718 8278 12386 3214 5534 8016 7256 6542 6160 6086 5972 8860 5812 4660 11422 DL-2-aminooctanoic acid 5196 2306 2546 3230 2020 2834 1808 1864 4898 2888 3348 4284 2380 3138 3376 1698 4596 3312 2386 3516 5886 2612 1642 2862 3660 3200 19268 8368 2998 1910 4532 9176 5632 1328 6786 6004 874 4554 4986 7208 5004 2838 2194 3628 1276 2046 3274 2352 3090 1586 6518 2584 Glycyl-L-leucine 1694 6762 0 3942 1522 956 1160 602 0 798 2540 1268 2386 1850 1872 3264 656 0 1186 0 0 0 1158 1752 1878 3500 5358 2500 0 1306 912 5042 4642 0 7742 8732 1140 3872 710 6754 0 0 1474 0 888 1178 1582 0 0 818 0 2330 Guaifenesin 1168 1212 982 938 1530 988 1216 1268 1066 1034 1364 1228 700 1714 996 836 1370 1374 1072 1072 1580 1466 996 1606 1214 834 1182 1188 1672 906 598 1008 936 1044 1102 1146 1188 1396 766 1150 1450 1582 998 1412 1412 862 1142 1238 1054 1034 1070 1036 Hippuric acid 1996 0 0 1944 0 0 0 0 0 2004 0 746 0 0 1718 324 0 664 1066 378 0 984 0 0 3362 2148 2890 1670 0 0 1536 1430 886 0 1318 0 0 9784 0 2168 654 628 1894 824 0 0 1528 0 1790 920 3140 542 Homo-L-arginine 518 1310 1258 2278 372 498 462 620 1048 1216 1006 0 760 1328 724 850 1170 1034 528 1676 638 552 1126 470 1170 1170 2894 1180 0 708 840 1610 950 582 1114 1438 0 1122 1850 1024 954 1514 1818 2104 778 1270 1440 986 1228 782 628 580 Homovanillic acid 1846 1404 1874 1792 2084 2654 1700 2290 1780 2590 1334 1578 1484 2248 2256 1362 1612 1740 2228 2246 2420 1402 1622 2936 2864 1660 2172 2622 1768 1800 4132 3310 1954 2036 3002 3292 2940 1820 2850 2750 3470 2278 3168 2832 3190 3960 2292 2540 2706 3176 2776 3160 Indole-3-carboxylic acid 1658 1176 1360 1672 1438 900 1472 1416 1742 1660 1654 1402 1236 1176 862 1018 1998 1318 1134 1182 1524 660 1510 1086 948 1412 2402 2158 972 1368 1042 962 1740 1146 3678 826 924 2332 1392 1730 1210 728 1464 0 636 830 1698 1048 1320 1424 1744 898 Indoleacrylic acid 496440 305448 316882 379740 58868 157680 236720 273988 423690 489646 313582 138584 511348 374958 223490 297614 472874 348804 297698 216350 245586 124118 302242 492656 373224 479458 616554 667260 252532 266306 328368 502660 225256 188218 718034 435870 247438 735486 466982 538104 544456 294534 335988 607386 163068 287622 227882 419428 308542 172364 339716 356540 Indolelactic acid 1696 690 1194 1246 0 0 0 1034 1028 2110 1386 660 2516 1066 948 1052 0 934 1520 580 842 466 798 1472 1840 1878 3098 3372 1120 812 738 2170 366 0 3936 1148 0 2884 1272 2490 2312 0 1144 1612 0 960 562 666 1276 822 616 1058 Isovalerylcarnitine 2792 2410 3264 4398 1000 4596 1908 2410 2944 3090 2418 4784 3402 2974 2196 2606 4096 4602 1198 7632 3872 1104 1972 1918 2204 3036 23696 10358 3368 2710 4514 13806 3040 1212 9970 6336 3026 4950 7910 6368 5380 12408 3014 6098 2066 4218 5870 6378 5634 3464 2160 3552 Isovanillic acid 6644 0 6384 0 1646 0 2414 7528 1858 7760 3688 0 4724 5028 3048 2082 1350 4348 5146 7156 0 3710 4028 4614 9040 1556 3162 10364 8194 3548 0 7376 3514 0 2248 6430 2614 5116 0 0 0 4470 3530 0 0 0 0 2294 0 3404 1912 6166 L-Acetylcarnitine 31336 29152 20714 32858 11524 22662 29010 29508 22830 30418 14648 39616 25320 26086 28336 22248 27864 33330 16410 37424 34536 20036 28500 25278 24646 16956 92840 34388 32248 28660 33042 102312 50370 13866 30706 25420 12744 23464 31726 49282 24218 39826 35864 47678 24430 27216 27474 29128 49806 41606 61220 21588 L-Carnitine 23148 18612 24102 17136 12436 19548 18312 17728 19744 20186 14970 22378 15748 19082 17238 20836 26906 21964 19460 22298 28564 14124 19374 13064 14928 13398 37978 16006 21748 12578 22828 33648 13454 11886 24164 16412 10642 22836 14830 20728 19024 21612 15478 27726 15468 19308 12882 9172 22528 28674 24890 14142 L-Dopa 3334 5988 4702 4018 3194 7108 3536 4024 3870 2472 3382 4510 3258 3692 2766 1842 3276 2854 3086 3594 2876 1706 2156 10270 5734 2048 1462 5710 6080 4130 6156 4304 4640 4036 7340 7246 7542 5428 5536 6380 5332 6058 5888 5174 7784 10398 6484 9246 6574 5712 7188 6450 L-Kynurenine 2118 1494 1994 1666 348 726 0 1240 2362 3932 1456 0 2430 0 632 0 2480 0 1852 1168 1324 0 1362 1742 1040 2336 7718 4934 1426 0 936 2542 0 722 9142 0 776 7342 2772 3498 5342 924 1588 4562 678 1080 576 1668 750 0 912 0 L-Methionine 2334 4396 3448 3968 1700 3922 1348 3202 2128 4232 2766 526 1468 1762 766 426 1346 1060 2052 2684 1516 674 2166 1060 3010 2404 4864 3628 2340 2012 3152 1824 1950 986 1468 1232 684 958 3618 2194 1152 2390 2568 1228 948 2280 3250 0 1932 1980 4482 1462 L-Phenylalanine 43368 42004 42786 50330 33134 33978 37494 41974 50946 55988 50472 24340 55492 49220 30542 43082 56892 34380 35022 46266 43478 29768 42840 65424 50588 71672 88874 91260 44120 43332 38490 73856 39834 29402 85484 65132 35572 74280 72168 73114 55048 48022 51004 58990 39478 47270 53970 51254 45196 40770 50632 51552 L-Tryptophan 93722 61600 64140 79770 14416 34916 45952 56888 75632 88750 61442 31128 91606 72268 49222 61314 91006 69936 56786 47422 48394 29388 59978 93408 68896 88204 113840 130200 52150 52864 70060 92218 48742 39606 152116 91384 51730 158058 88432 87758 106788 60250 67380 112192 38162 58664 52074 77470 62398 37546 64008 70952 Levoglucosan 1430 1238 876 780 0 604 1114 2898 768 1808 1090 1788 1148 894 1242 1052 962 734 840 1346 940 774 1042 1052 332 676 1122 2152 1480 598 826 1480 700 2256 1494 1692 1518 698 2828 900 2032 1714 1576 858 1266 1132 1884 4538 846 740 1144 1634 m-Coumaric acid 1784 1098 976 1740 0 630 1190 1710 674 990 778 1238 1088 0 844 850 914 972 1100 1242 780 974 1382 1590 1806 0 1436 1574 1318 1028 1264 1840 1280 0 1574 2172 0 2278 1014 1962 1790 1296 1380 2122 1376 992 0 1866 1632 1168 1112 1296 N-Acetyl-L-phenylalanine 0 1188 790 720 550 908 0 0 596 0 3214 0 344 894 0 1240 372 774 1036 0 342 0 0 842 0 2034 3138 1926 3378 0 0 4326 2666 698 1954 2960 2000 898 4508 710 4830 2822 1260 1186 1882 1002 0 1350 746 1564 4484 1060 Normetanephrine 1116 868 0 880 464 548 1052 936 580 666 796 1000 866 972 838 3272 922 1552 1852 1114 1120 556 1522 1882 1312 1648 5008 5342 2280 1172 686 3498 1578 0 8776 2276 1276 4416 1648 3776 3996 1052 3864 5360 1894 2296 3684 3618 1260 1830 984 3382 o-Tyrosine 774 892 852 652 930 824 670 1034 490 1250 1052 650 906 1278 882 1294 830 264 940 1490 1062 1174 866 1458 1242 812 1386 2088 1332 2162 478 1580 1412 1068 2826 3518 776 1010 1188 3412 550 586 1490 644 1522 1426 2092 0 0 1826 902 1086 Paraxanthine 44072 28180 19842 32404 9580 14642 20702 3928 3480 23316 16318 2484 26308 3990 12072 10586 39934 12170 15332 25376 26386 17690 9448 85346 27088 28442 68866 22918 15874 8928 38936 29632 22784 712 69816 25188 16160 48618 6560 2692 15504 25942 8786 6632 6856 14972 11042 30614 46110 33662 25662 24528 Succinylacetone 3486 3662 2184 2858 2974 3506 3874 3612 3650 2908 2152 2860 2248 2288 3180 2726 2894 2658 2848 5878 2480 2890 3688 5534 4902 2196 2588 4024 3622 2484 2480 3658 4294 2230 3316 4586 3464 2840 2622 3292 5198 3942 3708 3276 4194 3250 4972 5268 3528 3770 3180 3828 Theophylline 54228 10284 25068 26600 15828 16996 14364 1702 0 4376 26256 4378 34468 9930 16954 17654 41194 21354 5064 29084 14564 23848 9514 41564 11246 48042 41836 39652 11500 3262 9090 12622 7146 9548 38398 14258 16492 42066 4206 1478 21412 11630 3330 13994 6772 10634 4030 13706 22698 12750 12520 22482 Traumatic acid 924 924 1116 1304 788 792 578 716 1004 750 930 854 1098 900 1004 846 754 792 792 926 896 602 732 1424 786 1230 1080 1210 1204 674 944 1052 1468 1068 986 1278 756 782 896 1026 1136 1520 1228 1072 1338 1520 1766 770 656 1300 878 616 Tryptophanol 3368 2368 2964 908 1334 1756 3998 2682 2364 2816 2348 2648 4120 2870 2364 3708 1854 3098 2790 1674 2432 2322 0 3990 3066 3000 4966 6904 8704 2260 3172 7784 3672 2074 3454 5470 2896 4312 3412 3874 15772 3408 3340 6834 2660 6684 3390 4230 5308 2708 2772 3426 Umbelliferone 1506 2108 1630 2814 1468 2180 1536 1904 2024 3772 1864 2058 1742 2344 2000 1782 3650 1258 2058 2698 1982 2404 3016 2960 1994 1892 3332 2280 1390 2130 1130 2346 1404 1010 2572 1518 908 2206 1556 2538 1306 0 1770 1722 790 926 1258 1328 1164 1606 1660 1658 Uric acid 136998 156216 116686 166110 60640 120534 72886 131934 61674 179430 85158 74984 98254 113536 93728 43872 52486 81548 104632 141116 900 92810 104204 106828 171206 49760 69544 206862 147398 85196 139444 175894 0 31718 2688 123894 57916 118330 153366 13072 108468 108526 88304 129476 43608 116390 79112 0 0 82922 62068 130650 Uridine 7232 14960 14636 6074 5826 11366 10170 7712 9374 6944 32424 5590 9300 8014 7866 8776 9756 10568 6954 7286 7660 7264 10066 12562 9756 10112 12388 18234 10186 8808 11472 10446 12194 30342 23526 12920 10230 23404 12844 8308 161604 146256 33888 30616 35466 14682 11036 12408 10088 11164 10760 10738 1-Methyladenosine 5462 3256 2136 4822 1732 1980 2044 1756 2000 2346 2300 0 2946 3340 2372 2488 2550 1870 2278 2406 1810 2230 2884 3446 3756 3886 3460 3660 3338 2390 3492 2174 1314 774 1742 3490 1458 3460 2478 3424 2916 0 2858 3484 1304 2848 1354 1558 994 2490 1194 1576 5'-Methylthioadenosine 2072 834 1584 1638 0 0 0 1242 1776 2454 1552 0 978 1698 1092 1072 0 778 1354 462 0 742 748 744 0 0 2086 2946 0 0 0 2068 988 526 936 1140 684 1084 1010 2254 2458 780 1382 2032 0 0 1128 1040 980 688 1064 0 5-Methylcytidine 1692 1262 1054 1932 1372 1128 668 0 402 1906 1490 0 2176 844 760 902 3252 1010 880 1878 1068 1842 1656 3396 0 2938 5000 8072 1002 1548 516 0 0 376 4676 5764 1042 6696 3180 5560 2846 1772 0 0 2194 1222 0 0 2984 1460 0 0 Aldosterone 8062 4812 2994 3578 0 1544 1048 2454 1682 6508 2440 0 4332 3136 2238 2246 0 1598 2196 1452 618 0 3952 6392 5116 4122 1682 9748 0 2048 0 2290 3544 1260 6246 2476 1678 8104 1780 3806 6112 2168 2960 8986 1168 1376 0 3704 1354 908 1538 2976 Alpha-Aspartyl-lysine 2178 3868 2440 2994 1864 2292 2760 3046 2088 2782 2382 1676 3046 1866 2578 1882 2006 2494 3054 2880 2288 2672 2274 5428 3400 2672 2004 5138 3372 3670 4174 4800 2722 2604 3644 3042 4582 2894 4798 4464 4694 4428 3524 4202 0 4908 4044 5820 4412 2866 6052 5164 Alpha-N-phenylacetyl-L-glutamine 6372 12764 7400 3188 3394 6970 1478 12428 3104 17292 8064 7420 8768 9338 8970 1968 10480 10712 10820 6526 8416 9170 980 4018 29914 33076 47100 12820 6192 6228 12542 37496 3894 3646 22866 8506 1320 49646 5728 6760 46790 3230 4560 11510 5700 10062 20040 17688 6282 9014 8622 21180 Androstenedione 0 1056 1182 1634 1264 1018 1160 1680 1248 1900 1796 2338 1268 1204 1322 1810 1166 1100 1404 1578 1296 1104 1612 1842 1372 1458 1716 1462 1494 1188 0 1206 1678 1076 1478 1016 1086 1572 1102 1410 2134 1182 1698 1294 1798 0 514 2170 1072 2278 1046 1454 Cortisol 30302 22704 11898 16956 1800 5244 4702 12354 12648 35706 23462 856 33728 13934 22632 9746 11190 5752 15144 6742 5434 9972 9886 28648 28882 30196 12078 58256 13920 9662 1820 10718 13114 5090 57708 16368 9328 42466 14970 27772 38892 9058 20464 42070 5024 8870 7110 23712 13486 6422 5852 24418 DUMP 1374 1076 902 1068 1628 1252 1248 1794 1494 1024 1416 1118 1166 1188 1346 1616 1232 1920 1526 1058 1420 1360 1220 1022 1238 1318 1166 1362 1178 1570 1290 942 1194 1646 1314 746 1166 1126 1062 866 976 1056 792 1112 1742 994 1008 794 902 1656 1290 1012 Glycerophosphocholine 3944 12516 2316 5286 842 1150 1270 1456 3178 15138 3028 1160 1754 4048 2186 1462 8398 4030 3554 3424 3368 2240 1576 3680 3424 3328 0 4022 1726 1410 0 1832 1200 2776 9436 2820 1222 3196 4582 6152 8488 3920 0 4952 0 0 1034 0 2810 0 2364 3350 L-Aspartyl-L-phenylalanine 1096 800 672 0 1128 906 0 0 0 0 0 390 0 0 0 0 1374 612 0 1688 0 1986 0 2716 2918 1492 1616 2278 854 0 0 5678 0 0 2420 3078 0 2362 1556 0 0 1818 0 576 1398 0 0 9236 1248 490 1048 3262 Pregnenolone 3170 4860 814 6174 0 0 1112 682 1940 7358 1576 0 1606 784 1148 770 9188 1386 1516 758 1100 0 1896 4760 1044 0 1532 7736 628 0 754 622 372 0 20764 1328 0 5378 0 6320 11860 970 1110 14984 0 1158 0 968 1446 0 1900 1070 Progesterone 19854 7506 2386 8524 0 0 1660 1824 0 24150 3906 0 6164 8746 1974 2692 3420 1510 2848 1036 732 0 7434 8082 4054 4118 38270 19040 1746 1628 1616 5836 2598 0 16674 2934 976 10622 1784 6756 3972 1498 4100 32774 934 700 0 4118 606 0 498 1794 Ribothymidine 1612 2176 1934 2082 1132 1520 1052 0 0 2068 1814 0 1650 1024 1248 1408 2242 1336 2186 2314 1072 1718 1758 1828 2578 4762 4094 0 2350 1954 2460 0 0 1016 0 2884 1936 3452 0 0 0 0 0 0 2998 1750 0 0 0 2018 0 0 Saccharopine 754 0 854 812 0 682 772 776 826 610 0 668 0 530 0 1088 634 958 0 632 470 826 756 1300 0 696 1550 0 766 736 0 968 1812 1016 1368 1068 1748 1014 880 1360 1810 1154 2188 770 762 1122 924 942 0 1076 830 1264 Sphinganine 131854 82652 58294 65256 21858 72662 67988 2238 1606 168116 63082 46380 63530 99028 72302 62910 75310 57936 85290 45210 38202 34620 64504 75286 58576 64642 214950 165400 76916 62816 96620 36126 61146 33752 164194 52200 66536 134472 149844 131482 169922 83274 69068 263348 74246 117326 70110 87322 86854 88834 142376 54556 Sphingosine 2692 1348 1332 1666 234 1450 1792 0 0 3916 0 1194 1412 1804 2602 1274 2690 1230 1658 1272 954 796 2404 2004 1564 1308 6914 4040 1674 1678 2540 476 1784 818 3750 1120 2114 2690 4404 3356 3542 816 1460 5406 1384 2166 1742 3228 2056 2324 2398 1000 Glycocholic acid 3320 3036 2376 12026 0 0 802 674 3846 9358 3106 2068 4390 914 1850 2410 1294 1136 5112 856 1902 1044 9606 4894 5326 1504 8594 13148 0 0 602 20886 2964 572 5224 0 1368 4036 920 4642 11670 876 6356 15286 0 0 688 0 608 844 1258 39924 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Molecular Formula RT [min] m/z meas. M meas. MS/MS score Δm/z [ppm] 2,4-Diaminobutyric acid C4H10N2O2 12.75 119.08545 118.07818 0 33.159 2-Aminobenzoic acid C7H7NO2 1.15 138.05363 137.04635 497.1 -9.617 2-Hydroxy-3-methylbutyric acid C5H10O3 5.19 119.07248 118.0652 0 18.558 2-Pyrrolidinone C4H7NO 2.15 86.0602 85.05293 245.7 1.89 3-Hexenedioic acid C6H8O4 1.9 145.04953 144.04226 315.8 -0.082 3-Methylindole C9H9N 6.03 132.08072 131.07344 827 -0.431 Acetoin C4H8O2 10.93 89.0598 88.05253 0 1.108 Citramalic acid C5H8O5 8.28 149.0447 148.03742 0 1.676 Coumarin C9H6O2 3.19 147.04412 146.03684 667.9 0.412 Creatine C4H9N3O2 1.16 132.07676 131.06948 949.9 0.034 Creatinine C4H7N3O 1.13 114.06613 113.05886 991.7 -0.647 D-Lysine C6H14N2O2 0.98 147.11289 146.10561 0 0.581 Ethanolamine C2H7NO 14.51 62.06027 61.053 0 3.761 Guanidine CH5N3 0.97 60.05579 59.04852 0 2.802 Homocysteine C4H9NO2S 1.12 136.04808 135.0408 0 39.697 Hydroxyisocaproic acid C6H12O3 0.47 133.08593 132.07865 669.7 0.039 Hypoxanthine C5H4N4O 2.19 137.04579 136.03852 766 -0.002 Imidazole C3H4N2 6.62 69.04494 68.03766 964.8 3.122 Indole C8H7N 6.03 118.06499 117.05772 922.1 -1.139 L-Alanine C3H7NO2 1.1 90.05514 89.04787 0 2.074 L-Alloisoleucine C6H13NO2 5.95 132.10191 131.09463 891.4 0.015 L-Glutamine C5H10N2O3 1.2 147.07683 146.06955 120.3 2.802 L-Homoserine C4H9NO3 1.46 120.06552 119.05824 0 -0.037 L-Leucine C6H13NO2 6.12 132.1019 131.09463 668.8 -0.088 L-Norleucine C6H13NO2 7.33 132.10189 131.09462 0 -0.062 L-Proline C5H9NO2 2.1 116.07054 115.06326 997.7 -0.596 L-Valine C5H11NO2 5.07 118.08621 117.07894 903.9 -0.333 Levulinic acid C5H8O3 5.19 117.05716 116.04988 0 21.704 Methylglutaric acid C6H10O4 8.24 147.06518 146.05793 0 -0.047 N-Methyl-a-aminoisobutyric acid C5H11NO2 1.08 118.08621 117.07894 855.1 -0.352 N-Methyl-D-aspartic acid C5H9NO4 1.58 148.06049 147.05321 0 0.349 Oxalacetic acid C4H4O5 6.93 133.01334 132.00606 0 1.439 Phenylacetaldehyde C8H8O 16.98 121.06472 120.05744 0 -0.597 Phenylacetic acid C8H8O2 12.47 137.05967 136.0524 0 -0.227 Phenylpropiolic acid C9H6O2 0.76 129.03962 146.04297 0 47.541 Phosphoric acid H3O4P 14.88 98.98408 97.97681 0 -0.881 Pipecolic acid C6H11NO2 1.71 130.08628 129.079 911.6 0.194 Pyroglutamic acid C5H7NO3 6.91 130.0498 129.04253 994.6 -0.512 Pyrrolidonecarboxylic acid C5H7NO3 2.28 130.04987 129.04259 845.9 -0.034 Pyruvaldehyde C3H4O2 10.94 73.0286 72.02132 0 2.638 Succinic acid semialdehyde C4H6O3 1.09 103.03893 102.03165 0 -0.414 Triethylamine C6H15N 2.01 102.12772 101.12044 958.7 -0.045 Trimethylamine C3H9N 6.48 60.081 59.07372 925.9 3.682 Uracil C4H4N2O2 3.12 113.03449 112.02721 0 -0.574 Urea CH4N2O 1.06 61.03985 60.03257 0 3.451 Urocanic acid C6H6N2O2 2.02 139.05032 138.04305 506.5 0.865 (R)-Lipoic acid C8H14O2S2 0.88 207.05071 206.04344 0 -0.414 1-Methylguanine C6H7N5O 2.29 166.0724 165.06513 471.2 0.4 2-Furoylglycine C7H7NO4 1.06 192.02448 169.03522 0 -11.712 3,4,5-Trimethoxycinnamic acid C12H14O5 8.02 239.09145 238.08418 310.9 0.355 3-Methylxanthine C6H6N4O2 5.02 167.05617 166.04889 336.2 -1.248 3-Phenylbutyric acid C10H12O2 0.36 165.09107 164.0838 370.8 0.396 4-Aminohippuric acid C9H10N2O3 4.98 195.07411 194.06683 0 -11.852 5-Hydroxy-L-tryptophan C11H12N2O3 4.51 203.08163 220.08492 0 0.531 5-Hydroxyindoleacetic acid C10H9NO3 5.16 192.06558 191.05831 919 0.48 7-Methylxanthine C6H6N4O2 8.3 167.05553 166.04826 0 -4.899 Asymmetric dimethylarginine C8H18N4O2 1.22 203.15045 202.14317 0 1.002 Cis-Aconitic acid C6H6O6 0.76 175.01828 174.011 0 -31.061 D-Arginine C6H14N4O2 0.98 175.11902 174.11174 989.6 0.351 DL-2-aminooctanoic acid C8H17NO2 1.62 160.13331 159.12603 0 0.663 Glycyl-L-leucine C8H16N2O3 4.85 189.1236 188.11632 932.7 0.919 Guaifenesin C10H14O4 8.98 199.09425 198.08698 0 -11.209 Hippuric acid C9H9NO3 7.01 180.06567 179.05839 668 1.144 Homo-L-arginine C7H16N4O2 1.03 189.13468 188.12741 0 0.43 Homovanillic acid C9H10O4 12.47 165.0547 182.05841 0 0.448 Indole-3-carboxylic acid C9H7NO2 1.57 162.0502 161.04292 0 -29.37 Indoleacrylic acid C11H9NO2 6.03 188.07061 187.06335 635.7 0.043 Indolelactic acid C11H11NO3 8.26 206.08133 205.07405 659.6 0.784 Isovalerylcarnitine C12H23NO4 6.58 246.17008 245.16281 871.1 0.377 Isovanillic acid C8H8O4 2.15 169.05159 168.04431 0 12.148 L-Acetylcarnitine C9H17NO4 1.89 204.12318 203.1159 926.6 0.687 L-Carnitine C7H15NO3 1.07 162.11256 161.10528 835.4 0.601 L-Dopa C9H11NO4 5.29 198.07382 197.06654 0 -11.405 L-Kynurenine C10H12N2O3 5.16 209.09216 208.08488 754.5 0.304 L-Methionine C5H11NO2S 1.97 150.05836 149.05108 964.2 0.215 L-Phenylalanine C9H11NO2 5.19 166.08637 165.07909 929 0.681 L-Tryptophan C11H12N2O2 6.03 205.09728 204.09046 845.6 0.595 Levoglucosan C6H10O5 1.09 163.06013 162.05286 0 0.199 m-Coumaric acid C9H8O3 15.42 165.05475 164.04747 0 0.97 N-Acetyl-L-phenylalanine C11H13NO3 8.77 208.09698 207.0897 0 0.771 Normetanephrine C9H13NO3 5.07 184.09701 183.08973 0 0.939 o-Tyrosine C9H11NO3 4.88 182.08115 181.07387 0 -0.117 Paraxanthine C7H8N4O2 5.94 181.07207 180.06478 910.8 0.388 Succinylacetone C7H10O4 1.22 159.06285 158.05557 0 -14.816 Theophylline C7H8N4O2 5.52 181.07208 180.0648 825.7 0.408 Traumatic acid C12H20O4 8.14 229.14111 228.13383 0 -10.153 Tryptophanol C10H11NO 5.88 162.0914 161.08412 0 0.336 Umbelliferone C9H6O3 0.77 163.04534 162.03807 0 39.134 Uric acid C5H4N4O3 2.12 169.03552 168.02824 666.7 -0.41 Uridine C9H12N2O6 12.75 245.07853 244.07125 0 6.981 1-Methyladenosine C11H15N5O4 2.09 282.11977 281.11249 900.9 0.194 5'-Methylthioadenosine C11H15N5O3S 5.84 298.09686 297.08958 969.5 0.146 5-Methylcytidine C10H15N3O5 2.14 258.10863 257.10135 0 0.526 Aldosterone C21H28O5 9.65 361.20097 360.19369 702.6 0.066 Alpha-Aspartyl-lysine C10H19N3O5 12.47 262.14375 261.13647 0 15.312 Alpha-N-phenylacetyl-L-glutamine C13H16N2O4 6.91 287.10031 264.11099 0 0.295 Androstenedione C19H26O2 0.31 287.19829 286.19101 0 -7.992 Cortisol C21H30O5 9.55 363.21662 362.20935 746 0.076 DUMP C9H13N2O8P 1.83 309.04935 308.04207 0 3.619 Glycerophosphocholine C8H20NO6P 1 258.11005 257.10277 631.2 -0.182 L-Aspartyl-L-phenylalanine C13H16N2O5 6.09 281.11331 280.10603 823.9 0.612 Pregnenolone C21H32O2 17.42 317.24764 316.24036 0 0.407 Progesterone C21H30O2 14.47 315.2319 314.22462 721.7 0.139 Ribothymidine C10H14N2O6 2.33 259.09253 258.08525 0 0.232 Saccharopine C11H20N2O6 11.99 277.14107 276.13379 517.9 5.798 Sphinganine C18H39NO2 12.02 302.30541 301.29811 691.2 0.176 Sphingosine C18H37NO2 12.33 300.28978 299.2825 779.8 0.288 Glycocholic acid C26H43NO6 10.5 466.31626 465.30899 957.4 0.032 METABOLITES_END #END