#METABOLOMICS WORKBENCH SIMR_Core_Facility_20231225_205701 DATATRACK_ID:4549 STUDY_ID:ST003026 ANALYSIS_ID:AN004961 PROJECT_ID:PR001880 VERSION 1 CREATED_ON December 25, 2023, 9:31 pm #PROJECT PR:PROJECT_TITLE Untargeted Metabolomics Reveals Unique Biomolecular Signatures in Overweight and PR:PROJECT_TITLE Obesity Using UHPLC-ESI-QTOF-MS Analysis PR:PROJECT_TYPE LC-MS/MS PR:PROJECT_SUMMARY Obesity poses a multifaceted challenge to global public health, impacting PR:PROJECT_SUMMARY individuals and society in various ways. Apart from the heightened PR:PROJECT_SUMMARY susceptibility to chronic conditions such as diabetes, cardiovascular diseases, PR:PROJECT_SUMMARY obesity significantly escalates healthcare costs. Effective public health PR:PROJECT_SUMMARY strategies are essential for addressing issues related to early detection, PR:PROJECT_SUMMARY diagnosis, and personalized treatment plans. This emphasizes the crucial need PR:PROJECT_SUMMARY for a deep understanding of biochemical pathways, patient monitoring, and PR:PROJECT_SUMMARY prognosis. In this context, metabolomics has become a valuable approach, PR:PROJECT_SUMMARY focusing on the identification of metabolites in biofluids and tissues.In this PR:PROJECT_SUMMARY study, an untargeted metabolomics-based method was employed to investigate PR:PROJECT_SUMMARY metabolomic changes and their relationship to pathways in overweight and obese PR:PROJECT_SUMMARY individuals. Plasma samples were collected from 29 healthy individuals with PR:PROJECT_SUMMARY normal weight, 17 overweight individuals, and 28 obese individuals who met the PR:PROJECT_SUMMARY inclusion criteria for the study. The plasma samples were analyzed using highly PR:PROJECT_SUMMARY sensitive ultra-high-performance liquid chromatography electrospray ionization PR:PROJECT_SUMMARY quadrupole time-of-flight mass spectrometry. Pantothenic acid and L-proline PR:PROJECT_SUMMARY showed increased levels in the overweight group, whereas phenylacetaldehyde and PR:PROJECT_SUMMARY glycerophosphocholine were notably decreased compared to the normal weight PR:PROJECT_SUMMARY group. Conversely, the obese group exhibited elevated levels of specific PR:PROJECT_SUMMARY metabolites, including L-leucine, L-tryptophan, phenylalanine, and tyrosine. On PR:PROJECT_SUMMARY the contrary, the obese group demonstrated decreased levels of other metabolites PR:PROJECT_SUMMARY such as 2,3-Diaminopropionic acid, and phenylacetaldehyde. Additionally, PR:PROJECT_SUMMARY significant changes in metabolic pathways, such as pantothenate and CoA PR:PROJECT_SUMMARY biosynthesis, and beta-alanine metabolism, were observed in the overweight PR:PROJECT_SUMMARY group. In contrast, the obese group displayed significant alterations in PR:PROJECT_SUMMARY phenylalanine and tyrosine metabolism, tryptophan metabolism, and beta oxidation PR:PROJECT_SUMMARY of very long-chain fatty acids. The present investigation sheds light on the PR:PROJECT_SUMMARY potential diagnostic significance of certain metabolites in obesity and the PR:PROJECT_SUMMARY impact of their level changes on specific metabolic pathways. Additional studies PR:PROJECT_SUMMARY are necessary to confirm the association of these metabolites in obesity and to PR:PROJECT_SUMMARY confirm their diagnostic value. 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 Untargeted Metabolomics Reveals Unique Biomolecular Signatures in Overweight and ST:STUDY_TITLE Obesity Using UHPLC-ESI-QTOF-MS Analysis ST:STUDY_TYPE LC/MS/MS ST:STUDY_SUMMARY Aims: Obesity poses a multifaceted challenge to global public health, impacting ST:STUDY_SUMMARY individuals and society in various ways. Apart from the heightened ST:STUDY_SUMMARY susceptibility to chronic conditions such as diabetes, cardiovascular diseases, ST:STUDY_SUMMARY obesity significantly escalates healthcare costs. Effective public health ST:STUDY_SUMMARY strategies are essential for addressing issues related to early detection, ST:STUDY_SUMMARY diagnosis, and personalized treatment plans. This emphasizes the crucial need ST:STUDY_SUMMARY for a deep understanding of biochemical pathways, patient monitoring, and ST:STUDY_SUMMARY prognosis. In this context, metabolomics has become a valuable approach, ST:STUDY_SUMMARY focusing on the identification of metabolites in biofluids and tissues. Main ST:STUDY_SUMMARY Methods: In this study, an untargeted metabolomics-based method was employed to ST:STUDY_SUMMARY investigate metabolomic changes and their relationship to pathways in overweight ST:STUDY_SUMMARY and obese individuals. Plasma samples were collected from 29 healthy individuals ST:STUDY_SUMMARY with normal weight, 17 overweight individuals, and 28 obese individuals who met ST:STUDY_SUMMARY the inclusion criteria for the study. The plasma samples were analyzed using ST:STUDY_SUMMARY highly sensitive ultra-high-performance liquid chromatography electrospray ST:STUDY_SUMMARY ionization quadrupole time-of-flight mass spectrometry. Results: Pantothenic ST:STUDY_SUMMARY acid and L-proline showed increased levels in the overweight group, whereas ST:STUDY_SUMMARY phenylacetaldehyde and glycerophosphocholine were notably decreased compared to ST:STUDY_SUMMARY the normal weight group. Conversely, the obese group exhibited elevated levels ST:STUDY_SUMMARY of specific metabolites, including L-leucine, L-tryptophan, phenylalanine, and ST:STUDY_SUMMARY tyrosine. On the contrary, the obese group demonstrated decreased levels of ST:STUDY_SUMMARY other metabolites such as 2,3-Diaminopropionic acid, and phenylacetaldehyde. ST:STUDY_SUMMARY Additionally, significant changes in metabolic pathways, such as pantothenate ST:STUDY_SUMMARY and CoA biosynthesis, and beta-alanine metabolism, were observed in the ST:STUDY_SUMMARY overweight group. In contrast, the obese group displayed significant alterations ST:STUDY_SUMMARY in phenylalanine and tyrosine metabolism, tryptophan metabolism, and beta ST:STUDY_SUMMARY oxidation of very long-chain fatty acids. Conclusion: The present investigation ST:STUDY_SUMMARY sheds light on the potential diagnostic significance of certain metabolites in ST:STUDY_SUMMARY obesity and the impact of their level changes on specific metabolic pathways. ST:STUDY_SUMMARY Additional studies are necessary to confirm the association of these metabolites ST:STUDY_SUMMARY in obesity and to confirm their diagnostic value. ST:INSTITUTE Sharjah Institute for Medical Research ST:DEPARTMENT Research institute of medical and health science ST:LABORATORY Biomarker Discovery Group ST:LAST_NAME Facility ST:FIRST_NAME Core ST:ADDRESS M32, SIMR, College of Pharmacy, Health Sciences, University of Sharjah, Sharjah, ST:ADDRESS UAE, Sharjah, 000, United Arab Emirates ST:EMAIL tims-tof@sharjah.ac.ae ST:PHONE +971 6 5057656 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - D 01-01-9479 Treatment:Normal Wt RAW_FILE_NAME=D 01-01-9479.d SUBJECT_SAMPLE_FACTORS - D 01-02-9480 Treatment:Normal Wt RAW_FILE_NAME=D 01-02-9480.d SUBJECT_SAMPLE_FACTORS - D 02-01-9481 Treatment:Normal Wt RAW_FILE_NAME=D 02-01-9481.d SUBJECT_SAMPLE_FACTORS - D 02-02-9482 Treatment:Normal Wt RAW_FILE_NAME=D 02-02-9482.d SUBJECT_SAMPLE_FACTORS - D 03-01-9483 Treatment:Normal Wt RAW_FILE_NAME=D 03-01-9483.d SUBJECT_SAMPLE_FACTORS - 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D 76-02-9635 Treatment:Over wt RAW_FILE_NAME=D 76-02-9635.d SUBJECT_SAMPLE_FACTORS - D 77-01-9636 Treatment:Over wt RAW_FILE_NAME=D 77-01-9636.d SUBJECT_SAMPLE_FACTORS - D 77-02-9637 Treatment:Over wt RAW_FILE_NAME=D 77-02-9637.d SUBJECT_SAMPLE_FACTORS - D 33-01-9545 Treatment:Obese RAW_FILE_NAME=D 33-01-9545.d SUBJECT_SAMPLE_FACTORS - D 33-02-9546 Treatment:Obese RAW_FILE_NAME=D 33-02-9546.d SUBJECT_SAMPLE_FACTORS - D 35-01-9549 Treatment:Obese RAW_FILE_NAME=D 35-01-9549.d SUBJECT_SAMPLE_FACTORS - D 35-02-9550 Treatment:Obese RAW_FILE_NAME=D 35-02-9550.d SUBJECT_SAMPLE_FACTORS - D 36-01-9551 Treatment:Obese RAW_FILE_NAME=D 36-01-9551.d SUBJECT_SAMPLE_FACTORS - D 36-02-9552 Treatment:Obese RAW_FILE_NAME=D 36-02-9552.d SUBJECT_SAMPLE_FACTORS - D 37-01-9553 Treatment:Obese RAW_FILE_NAME=D 37-01-9553.d SUBJECT_SAMPLE_FACTORS - D 37-02-9554 Treatment:Obese RAW_FILE_NAME=D 37-02-9554.d SUBJECT_SAMPLE_FACTORS - D 41-01-9561 Treatment:Obese RAW_FILE_NAME=D 41-01-9561.d SUBJECT_SAMPLE_FACTORS - D 41-02-9562 Treatment:Obese RAW_FILE_NAME=D 41-02-9562.d SUBJECT_SAMPLE_FACTORS - D 48-01-9576 Treatment:Obese RAW_FILE_NAME=D 48-01-9576.d SUBJECT_SAMPLE_FACTORS - D 48-02-9577 Treatment:Obese RAW_FILE_NAME=D 48-02-9577.d SUBJECT_SAMPLE_FACTORS - D 50-01-9580 Treatment:Obese RAW_FILE_NAME=D 50-01-9580.d SUBJECT_SAMPLE_FACTORS - D 50-02-9581 Treatment:Obese RAW_FILE_NAME=D 50-02-9581.d SUBJECT_SAMPLE_FACTORS - D 54-01-9588 Treatment:Obese RAW_FILE_NAME=D 54-01-9588.d SUBJECT_SAMPLE_FACTORS - D 54-02-9589 Treatment:Obese RAW_FILE_NAME=D 54-02-9589.d SUBJECT_SAMPLE_FACTORS - D 55-01-9590 Treatment:Obese RAW_FILE_NAME=D 55-01-9590.d SUBJECT_SAMPLE_FACTORS - D 55-02-9591 Treatment:Obese RAW_FILE_NAME=D 55-02-9591.d SUBJECT_SAMPLE_FACTORS - D 56-01-9592 Treatment:Obese RAW_FILE_NAME=D 56-01-9592.d SUBJECT_SAMPLE_FACTORS - D 56-02-9593 Treatment:Obese RAW_FILE_NAME=D 56-02-9593.d SUBJECT_SAMPLE_FACTORS - D 59-01-9598 Treatment:Obese RAW_FILE_NAME=D 59-01-9598.d SUBJECT_SAMPLE_FACTORS - D 59-02-9599 Treatment:Obese RAW_FILE_NAME=D 59-02-9599.d SUBJECT_SAMPLE_FACTORS - D 74-01-9630 Treatment:Obese RAW_FILE_NAME=D 74-01-9630.d SUBJECT_SAMPLE_FACTORS - D 74-02-9631 Treatment:Obese RAW_FILE_NAME=D 74-02-9631.d SUBJECT_SAMPLE_FACTORS - D 75-01-9632 Treatment:Obese RAW_FILE_NAME=D 75-01-9632.d SUBJECT_SAMPLE_FACTORS - D 75-02-9633 Treatment:Obese RAW_FILE_NAME=D 75-02-9633.d SUBJECT_SAMPLE_FACTORS - D 78-01-9638 Treatment:Obese RAW_FILE_NAME=D 78-01-9638.d SUBJECT_SAMPLE_FACTORS - D 78-02-9639 Treatment:Obese RAW_FILE_NAME=D 78-02-9639.d SUBJECT_SAMPLE_FACTORS - D 81-01-9644 Treatment:Obese RAW_FILE_NAME=D 81-01-9644.d SUBJECT_SAMPLE_FACTORS - D 81-02-9645 Treatment:Obese RAW_FILE_NAME=D 81-02-9645.d SUBJECT_SAMPLE_FACTORS - D 82-01-9646 Treatment:Obese RAW_FILE_NAME=D 82-01-9646.d SUBJECT_SAMPLE_FACTORS - D 82-02-9647 Treatment:Obese RAW_FILE_NAME=D 82-02-9647.d SUBJECT_SAMPLE_FACTORS - D 31-01-9541 Treatment:Obese RAW_FILE_NAME=D 31-01-9541.d SUBJECT_SAMPLE_FACTORS - D 31-02-9542 Treatment:Obese RAW_FILE_NAME=D 31-02-9542.d SUBJECT_SAMPLE_FACTORS - D 32-01-9543 Treatment:Obese RAW_FILE_NAME=D 32-01-9543.d SUBJECT_SAMPLE_FACTORS - D 32-02-9544 Treatment:Obese RAW_FILE_NAME=D 32-02-9544.d SUBJECT_SAMPLE_FACTORS - D 38-01-9555 Treatment:Obese RAW_FILE_NAME=D 38-01-9555.d SUBJECT_SAMPLE_FACTORS - D 38-02-9556 Treatment:Obese RAW_FILE_NAME=D 38-02-9556.d SUBJECT_SAMPLE_FACTORS - D 39-01-9557 Treatment:Obese RAW_FILE_NAME=D 39-01-9557.d SUBJECT_SAMPLE_FACTORS - D 39-02-9558 Treatment:Obese RAW_FILE_NAME=D 39-02-9558.d SUBJECT_SAMPLE_FACTORS - D 42-01-9563 Treatment:Obese RAW_FILE_NAME=D 42-01-9563.d SUBJECT_SAMPLE_FACTORS - D 42-02-9564 Treatment:Obese RAW_FILE_NAME=D 42-02-9564.d SUBJECT_SAMPLE_FACTORS - D 43-01-9565 Treatment:Obese RAW_FILE_NAME=D 43-01-9565.d SUBJECT_SAMPLE_FACTORS - D 43-02-9566 Treatment:Obese RAW_FILE_NAME=D 43-02-9566.d SUBJECT_SAMPLE_FACTORS - D 46-01-9572 Treatment:Obese RAW_FILE_NAME=D 46-01-9572.d SUBJECT_SAMPLE_FACTORS - D 46-02-9573 Treatment:Obese RAW_FILE_NAME=D 46-02-9573.d SUBJECT_SAMPLE_FACTORS - D 51-01-9582 Treatment:Obese RAW_FILE_NAME=D 51-01-9582.d SUBJECT_SAMPLE_FACTORS - D 51-02-9583 Treatment:Obese RAW_FILE_NAME=D 51-02-9583.d SUBJECT_SAMPLE_FACTORS - D 62-01-9605 Treatment:Obese RAW_FILE_NAME=D 62-01-9605.d SUBJECT_SAMPLE_FACTORS - D 62-02-9606 Treatment:Obese RAW_FILE_NAME=D 62-02-9606.d SUBJECT_SAMPLE_FACTORS - D 69-01-9619 Treatment:Obese RAW_FILE_NAME=D 69-01-9619.d SUBJECT_SAMPLE_FACTORS - D 69-02-9620 Treatment:Obese RAW_FILE_NAME=D 69-02-9620.d SUBJECT_SAMPLE_FACTORS - D 71-01-9624 Treatment:Obese RAW_FILE_NAME=D 71-01-9624.d SUBJECT_SAMPLE_FACTORS - D 71-02-9625 Treatment:Obese RAW_FILE_NAME=D 71-02-9625.d SUBJECT_SAMPLE_FACTORS - D 80-01-9642 Treatment:Obese RAW_FILE_NAME=D 80-01-9642.d SUBJECT_SAMPLE_FACTORS - D 80-02-9643 Treatment:Obese RAW_FILE_NAME=D 80-02-9643.d #COLLECTION CO:COLLECTION_SUMMARY A total of 74 individuals were recruited in the study. Plasma samples were CO:COLLECTION_SUMMARY collected from 29 healthy individuals with normal weight, 17 overweight CO:COLLECTION_SUMMARY individuals, and 28 obese individuals. Plasma was obtained after collecting CO:COLLECTION_SUMMARY samples into heparinized tubes followed by centrifugation for 5 min (14,000 CO:COLLECTION_SUMMARY rpm). Plasma samples were subsequently stored at –80 °C and shipped to the CO:COLLECTION_SUMMARY Research Institute University of Sharjah for further analysis. CO:SAMPLE_TYPE Blood (plasma) #TREATMENT TR:TREATMENT_SUMMARY No treatment. The participants' ages ranged from 18 to 75 years. We categorized TR:TREATMENT_SUMMARY our study population into three groups based on participants' BMI values, TR:TREATMENT_SUMMARY glycemic parameters, and the presence of at least two components of Metabolic TR:TREATMENT_SUMMARY Syndrome (MetS), along with central obesity, as per the definition specified by TR:TREATMENT_SUMMARY the International Diabetes Federation (IDF). Recruiters were divided into three TR:TREATMENT_SUMMARY groups: 1. Group 1 (Normal weight individuals as control): Normoglycemic (with TR:TREATMENT_SUMMARY HbA1c<5.7% or FPG <100 mg/dL) and lean with 19.5< BMI kgm² < 25. 2. Group 2 TR:TREATMENT_SUMMARY (Overweight individuals): Non-diabetic subjects as well as overweight of BMI TR:TREATMENT_SUMMARY ≥25 kg/m2 having three or more of the MetS components as delineated by the TR:TREATMENT_SUMMARY International Diabetes Federation (IDF). 3. Group 3 (Obese individuals): TR:TREATMENT_SUMMARY Non-diabetic subjects as well as obese of BMI ≥ 30 kg/m2 having three or more TR:TREATMENT_SUMMARY of the MetS components as delineated by the International Diabetes Federation TR:TREATMENT_SUMMARY (IDF). #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Upon aliquoting the samples into 100 µl Eppendorf tubes, 300 µl of methanol SP:SAMPLEPREP_SUMMARY (sourced from Wunstorfer Strasse, Seelze, Germany) was introduced. The tubes SP:SAMPLEPREP_SUMMARY underwent thorough mixing with a vortex mixer and were subsequently incubated at SP:SAMPLEPREP_SUMMARY –20 °C for 2 hours. After this period, the samples were vortexed again and SP:SAMPLEPREP_SUMMARY centrifuged for 15 minutes at 14,000 rpm. The resulting supernatant underwent SP:SAMPLEPREP_SUMMARY evaporation at 35–40 °C. To guarantee the analysis's consistency and SP:SAMPLEPREP_SUMMARY reliability, a quality control (QC) sample was prepared by combining an equal SP:SAMPLEPREP_SUMMARY volume (10 µl) from each individual sample. This QC sample was injected into SP:SAMPLEPREP_SUMMARY the system after every 9-10 samples to evaluate the analysis's reproducibility. SP:SAMPLEPREP_SUMMARY Before injection, the extracted samples were reconstituted in 250 µl of 0.1% SP:SAMPLEPREP_SUMMARY formic acid in deionized water, using Honeywell's LC-MS CHROMASOLV, situated in SP:SAMPLEPREP_SUMMARY Wunstorfer Strasse, Seelze, Germany. Following the completion of sample SP:SAMPLEPREP_SUMMARY preparation, the supernatant underwent filtration for subsequent LC-MS/MS SP:SAMPLEPREP_SUMMARY analysis. This filtration utilized a hydrophilic nylon syringe filter with a SP:SAMPLEPREP_SUMMARY pore size of 0.45 µm. The filtered sample was meticulously collected within a SP:SAMPLEPREP_SUMMARY specialized insert positioned inside LC glass vials, ensuring its integrity for SP:SAMPLEPREP_SUMMARY further analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY The LC-MS/MS analysis utilized an advanced ultra-high-performance liquid CH:CHROMATOGRAPHY_SUMMARY chromatography system (UHPLC) provided by Bruker Daltonik GmbH in Bremen, CH:CHROMATOGRAPHY_SUMMARY Germany. The analysis employed mobile phases A (water with 0.1% formic acid) and CH:CHROMATOGRAPHY_SUMMARY B (acetonitrile with 0.1% formic acid). The gradient program was: 0–2 min, 99% CH:CHROMATOGRAPHY_SUMMARY A: 1% B; 2–17 min, 99–1% A: 1–99% B; 17–20 min, 99% B: 1% A. The flow CH:CHROMATOGRAPHY_SUMMARY rate was fixed at 0.25 ml/min. Subsequently, 20–20.1 min 99% B to 99% A; CH:CHROMATOGRAPHY_SUMMARY 20.1–28.5 min, 99% A: 1% B at 0.35 ml/min flow rate; 28.5–30 min; 99% A: 1% CH:CHROMATOGRAPHY_SUMMARY B at 0.25 ml/min. The flow rate was maintained at a constant value throughout CH:CHROMATOGRAPHY_SUMMARY the analysis. The sample, in the form of a 10 μl aliquot, was injected into a CH:CHROMATOGRAPHY_SUMMARY Hamilton® Intensity Solo 2 C18 column (2.1 mm × 100 mm, 1.8 μm) for CH:CHROMATOGRAPHY_SUMMARY separation. The column oven temperature was set to 35 °C CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Bruker Elute CH:COLUMN_NAME Hamilton® Intensity Solo 2 C18 column (2.1 × 100 mm, 1.8 µm) CH:SOLVENT_A Water (0.1% Formic Acid) CH:SOLVENT_B ACN (0.1% Formic Acid) CH:FLOW_GRADIENT The gradient program was: 0–2 min, 99% A: 1% B; 2–17 min, 99–1% A: 1–99% CH:FLOW_GRADIENT B; 17–20 min, 99% B: 1% A. The flow rate was fixed at 0.25 ml/min. CH:FLOW_GRADIENT Subsequently, 20–20.1 min 99% B to 99% A; 20.1–28.5 min, 99% A: 1% B at 0.35 CH:FLOW_GRADIENT ml/min flow rate; 28.5–30 min; 99% A: 1% B at 0.25 ml/min. CH:FLOW_RATE The flow rate was maintained at a constant value throughout the analysis 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 For each injection, the parameters of the ESI source were configured as follows: MS:MS_COMMENTS The capillary voltage was adjusted to 4500 V, the flow rate of the drying gas MS:MS_COMMENTS was set at 10.0 l/min with a temperature of 220 °C, and the nebulizer pressure MS:MS_COMMENTS was held steady at 2.2 bar. In the MS2 acquisition phase, the collision energy MS:MS_COMMENTS stepping spanned from 100 to 250%, maintaining a constant value of 20 eV, and an MS:MS_COMMENTS end plate offset of 500 V. To perform the external calibration process, sodium MS:MS_COMMENTS formate served as the calibrant. The acquisition process was divided into two MS:MS_COMMENTS segments: the auto MS scan segment, spanning from 0 to 0.3 minutes, and the auto MS:MS_COMMENTS MS/MS segment, encompassing fragmentation, lasting from 0.3 to 30 minutes. Both MS:MS_COMMENTS segments were executed in the positive mode at a frequency of 12 Hz. The MS:MS_COMMENTS automatic in-run mass scan range covered from 20 to 1300 m/z, with a precursor MS:MS_COMMENTS ion width of ±0.5. Three precursors were chosen per cycle with a cycle time of MS:MS_COMMENTS 0.5 seconds, and the threshold was established at 400 counts. Active exclusion MS:MS_COMMENTS was initiated after three spectra and lifted after 0.2 minutes.The acquired data MS:MS_COMMENTS underwent analysis through MetaboScape® 4.0 software (Bruker Daltonics, MS:MS_COMMENTS Billerica, MA, USA). For the processed data, the T-ReX 2D/3D workflow employed MS:MS_COMMENTS bucketing parameters that included an intensity threshold of 1000, a peak length MS:MS_COMMENTS spanning 7 spectra, and the utilization of peak area for quantification. Mass MS:MS_COMMENTS spectra calibration was executed within the 0-0.3-minute range, utilizing MS:MS_COMMENTS features from a minimum of 50 to 148 samples. The auto MS/MS scan followed the MS:MS_COMMENTS average method, with a retention time range from 0.3 to 25 minutes and a mass MS:MS_COMMENTS range of 50 to 1000 m/z. The LC-QTOF analysis involved duplicate samples MS:MS_COMMENTS obtained from a collective of 74 participants across all groups. After merging MS:MS_COMMENTS these samples, a dataset comprising 3763 unique features was generated. The MS:MS_COMMENTS identification of metabolites was accomplished by aligning the MS/MS spectra and MS:MS_COMMENTS retention time with the HMBD 4.0 database, meticulously crafted to address the MS:MS_COMMENTS specific needs of the metabolomics community. Following filtration using MS:MS_COMMENTS MetaboScape®, a comprehensive set of 85 distinct metabolites was chosen. The MS:MS_COMMENTS peak intensities of each metabolite were employed to construct the quantitative MS:MS_COMMENTS data matrix. Only metabolites demonstrating statistical significance, with a MS:MS_COMMENTS p-value of less than 0.05 and documented in the human metabolome database 4.0 MS:MS_COMMENTS (HMDB), were incorporated into the metabolite datasets. The online website HMDB MS:MS_COMMENTS (https://hmdb.ca/metabolites/HMDB0059911) was used to filter the human MS:MS_COMMENTS metabolites. Following HMDB filtration, 82 unique metabolites remained. The MS:MS_COMMENTS metabolite datasets were exported as CSV files and subsequently imported into MS:MS_COMMENTS the MetaboAnalyst 5.0 software—a comprehensive metabolomics data analysis MS:MS_COMMENTS platform created by McGill University in Montreal, QC, Canada. For sample MS:MS_COMMENTS classification, the sparse partial least squares-discriminant analysis (sPLS-DA) MS:MS_COMMENTS method in MetaboAnalyst was employed to select the most distinguishing features MS:MS_COMMENTS within the studied group. This process aimed to minimize the rate of false MS:MS_COMMENTS positives, and corrections for multiple hypothesis testing were applied using MS:MS_COMMENTS the false discovery rate (FDR) approach. The identification of significantly MS:MS_COMMENTS altered metabolites in the overweight or obese group, as opposed to the normal MS:MS_COMMENTS weight group, was accomplished through a two-tailed independent Student's MS:MS_COMMENTS t-test. This led to the creation of a volcano plot, visually representing the MS:MS_COMMENTS statistical significance and fold change (p<0.05, FC=1.25), highlighting the MS:MS_COMMENTS dysregulation of cellular metabolites for each condition. Furthermore, a one-way MS:MS_COMMENTS analysis of variance (ANOVA) was applied for a comprehensive comparison across MS:MS_COMMENTS multiple groups, encompassing normal weight, overweight, and obese groups. The MS:MS_COMMENTS threshold for significance was p<0.05. Functional Enrichments were constructed MS:MS_COMMENTS using Metaboanalyst (https://www.metaboanalyst.ca). Additionally, MetaboAnalyst MS:MS_COMMENTS 5.0 was utilized for the enrichment metabolite sets, and pathway analysis. Venn MS:MS_COMMENTS diagram was generated using (http://bioinformatics.psb.ugent.be/webtools/Venn/). #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS AU MS_METABOLITE_DATA_START Samples D 01-01-9479 D 01-02-9480 D 02-01-9481 D 02-02-9482 D 03-01-9483 D 03-02-9484 D 04-01-9485 D 04-02-9486 D 06-01-9489 D 06-02-9490 D 07-01-9491 D 07-02-9492 D 09-01-9495 D 09-02-9496 D 10-01-9497 D 10-02-9498 D 11-01-9499 D 11-02-9500 D 12-01-9501 D 12-02-9502 D 14-01-9505 D 14-02-9506 D 16-01-9510 D 16-02-9511 D 17-01-9512 D 17-02-9513 D 19-01-9516 D 19-02-9517 D 20-01-9518 D 20-02-9519 D 22-01-9522 D 22-02-9523 D 23-01-9524 D 23-02-9525 D 24-01-9526 D 24-02-9527 D 25-01-9528 D 25-02-9529 D 26-01-9530 D 26-02-9531 D 27-01-9532 D 27-02-9533 D 28-01-9534 D 28-02-9535 D 29-01-9536 D 29-02-9537 D 30-01-9538 D 30-02-9539 D 40-01-9559 D 40-02-9560 D 45-01-9569 D 45-02-9570 D 49-01-9578 D 49-02-9579 D 60-01-9600 D 60-02-9601 D 67-01-9615 D 67-02-9616 D 05-01-9487 D 05-02-9488 D 08-01-9493 D 08-02-9494 D 13-01-9503 D 13-02-9504 D 15-01-9507 D 15-02-9508 D 18-01-9514 D 18-02-9515 D 34-01-9547 D 34-02-9548 D 44-01-9567 D 44-02-9568 D 47-01-9574 D 47-02-9575 D 52-01-9584 D 52-02-9585 D 57-01-9594 D 57-02-9595 D 58-01-9596 D 58-02-9597 D 63-01-9607 D 63-02-9608 D 65-01-9611 D 65-02-9612 D 66-01-9613 D 66-02-9614 D 72-01-9626 D 72-02-9627 D 76-01-9634 D 76-02-9635 D 77-01-9636 D 77-02-9637 D 33-01-9545 D 33-02-9546 D 35-01-9549 D 35-02-9550 D 36-01-9551 D 36-02-9552 D 37-01-9553 D 37-02-9554 D 41-01-9561 D 41-02-9562 D 48-01-9576 D 48-02-9577 D 50-01-9580 D 50-02-9581 D 54-01-9588 D 54-02-9589 D 55-01-9590 D 55-02-9591 D 56-01-9592 D 56-02-9593 D 59-01-9598 D 59-02-9599 D 74-01-9630 D 74-02-9631 D 75-01-9632 D 75-02-9633 D 78-01-9638 D 78-02-9639 D 81-01-9644 D 81-02-9645 D 82-01-9646 D 82-02-9647 D 31-01-9541 D 31-02-9542 D 32-01-9543 D 32-02-9544 D 38-01-9555 D 38-02-9556 D 39-01-9557 D 39-02-9558 D 42-01-9563 D 42-02-9564 D 43-01-9565 D 43-02-9566 D 46-01-9572 D 46-02-9573 D 51-01-9582 D 51-02-9583 D 62-01-9605 D 62-02-9606 D 69-01-9619 D 69-02-9620 D 71-01-9624 D 71-02-9625 D 80-01-9642 D 80-02-9643 Factors Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Normal Wt Treatment:Over wt Treatment:Over wt Treatment:Over wt Treatment:Over wt Treatment:Over wt Treatment:Over wt Treatment:Over wt Treatment:Over wt Treatment:Over wt Treatment:Over wt Treatment:Over wt Treatment:Over wt Treatment:Over wt Treatment:Over wt Treatment:Over wt Treatment:Over wt Treatment:Over wt Treatment:Over wt Treatment:Over wt Treatment:Over wt Treatment:Over wt Treatment:Over wt Treatment:Over wt Treatment:Over wt Treatment:Over wt Treatment:Over wt Treatment:Over wt Treatment:Over wt Treatment:Over wt Treatment:Over wt Treatment:Over wt Treatment:Over wt Treatment:Over wt Treatment:Over wt Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese Treatment:Obese (+)-(S)-Carvone 1376 1286 592 446 1832 2890 2400 2022 396 286 3012 2026 1030 930 1078 1220 1738 1194 1820 1344 1536 1136 4994 2934 1214 712 1694 1310 2648 1318 414 298 2668 1292 776 554 560 878 2822 1422 4896 2878 2664 1746 2694 1722 608 592 3780 1216 1028 774 7112 4320 1098 8314 554 526 2990 2432 762 1066 1866 922 4058 1966 3438 686 1764 864 2824 1346 2434 1208 918 728 1126 1560 1756 1018 1758 1120 0 206 660 988 1558 2290 470 548 1048 1058 774 666 798 904 4354 2068 1766 1448 986 822 8572 4066 2830 3102 2196 1240 1230 756 1996 928 1636 848 846 620 1176 822 2222 1238 1720 1068 616 642 3176 1504 2250 1278 3440 1978 3420 2322 1228 1242 452 258 920 1098 830 796 1476 856 214 302 674 788 1870 1402 1-Methyladenosine 3466 3858 3092 2666 4802 5946 4446 3874 2958 3274 4180 4086 3512 4652 0 2428 5552 5436 2144 2316 4022 3996 5028 4692 5350 5030 5782 6974 3254 3066 5044 5694 3910 3642 3834 3776 3238 2282 4066 4418 4940 5182 2972 2958 5794 4884 2492 2162 3510 3144 2642 2656 6270 5740 2942 3098 3272 2738 3774 3164 1598 2084 3144 2918 5374 5430 4690 5806 2926 2700 3088 3498 2558 2204 6464 4434 3658 3930 3276 2628 4046 3582 3378 3094 6734 7610 4980 5588 4018 3662 3222 3248 1464 1440 1836 2040 2582 2430 1294 1232 2616 2574 3530 3468 4646 4952 1200 1136 4160 3696 1758 1996 3386 3300 1598 1834 2596 2708 3546 3442 4188 4050 3240 3406 5402 4696 1532 1114 4870 5438 6174 5234 4952 4684 4378 3518 2318 2808 3868 4076 6090 5228 3324 2514 6092 5262 2994 2974 2,3-Diaminopropionic acid 13170 0 16774 19060 19942 19618 12270 13868 12030 9370 15610 13998 12262 12622 11906 11934 0 14252 15926 16262 10330 11012 10386 9944 10680 8840 11198 10596 11544 13136 9642 10324 9726 8548 8428 8164 11568 11858 2530 3166 2284 2454 1788 2130 2140 2070 1780 1830 2098 1826 1368 1322 1380 1106 1060 1132 1228 1190 15330 15640 12136 12872 13268 14278 11428 10876 12174 10460 2002 1812 1862 1270 1242 1182 2046 1694 1394 1240 1314 1762 1678 1456 1704 1784 1300 1616 1472 1410 1474 1426 1140 1356 1928 1892 1590 1622 1780 1862 1308 1392 1252 1130 1578 1546 1384 1428 1488 1416 1018 1244 1814 1066 1272 1272 1428 928 1364 1226 1300 1520 1060 968 970 1106 1826 1986 1956 1930 1922 2014 1852 1730 1664 1054 1076 1190 1108 1094 998 1204 1158 1368 1138 1006 1192 1232 1570 1338 2,4-Diaminobutyric acid 4018 4160 1590 1640 4290 4138 5432 2858 2568 2312 4254 3992 2972 2830 3050 3102 3574 3208 4386 3788 2574 2580 5328 4280 4146 3170 5166 5690 3468 3410 6164 5948 6238 6050 4240 3936 5354 4260 4116 3754 4342 3922 2790 2638 9216 9052 2440 3176 7214 5890 3176 3412 7828 6380 3246 3806 3508 2398 4836 4236 2310 2288 1732 1900 4554 4534 3862 3214 7312 6372 6844 6040 3112 2774 3982 3648 5592 5312 2428 2420 3388 3364 2258 2210 2746 2880 2764 2884 3068 3166 3240 4064 5974 4512 3196 3084 4940 4166 3738 2928 2258 2274 5766 4504 4060 3560 3586 2942 3638 3626 3830 3418 4994 3888 2796 2596 3436 3264 3932 3146 2940 2432 2386 1918 3414 3240 3204 2934 5910 5026 4124 3980 3046 3070 2052 1574 1826 2266 2500 2274 4176 5044 3918 4838 2640 2696 3568 3076 2-Furoylglycine 4562 5500 6300 6078 4964 5398 9712 9100 5302 3756 5936 6712 6388 5838 5428 4908 4946 5202 6112 5524 3810 4616 5176 5184 6852 6446 7144 7518 7620 6326 7638 7964 7612 7552 7692 9502 4082 4420 9866 7922 5472 5234 3844 4942 5542 6030 5772 6264 9184 8452 4306 4092 9170 11414 9026 10116 7432 7930 5296 7808 3278 2648 4578 4442 6296 7354 5758 6310 13568 12652 7718 8710 6772 5780 6544 7508 9068 8402 7336 6636 11904 11562 6756 8638 10988 13494 8630 9264 7038 6114 8376 8654 5368 6038 5608 5674 11806 10530 7390 7576 5368 7148 7642 7400 7036 5784 6304 5806 4592 4536 5340 6116 4220 4876 9598 10270 7154 7506 7288 6134 9000 8290 7626 6554 8122 7180 7008 8262 6048 5456 7104 6678 8346 7448 5858 7362 7092 6914 8156 8210 4386 4828 8406 8666 4058 3708 6128 4944 2-Hydroxy-3-methylbutyric acid 1716 1246 1422 1386 1436 1398 1310 1650 1478 1366 820 1104 1466 1576 956 1280 1646 1538 2012 1896 770 948 1604 1418 1400 1580 2058 1504 1208 1852 1356 1198 1258 1194 1194 1204 1052 832 1476 1546 1084 1350 1192 1040 1312 1498 1626 1448 2346 1972 1200 1248 1688 1876 1620 1742 1268 984 1342 1670 568 594 972 1166 1502 1418 2176 2216 3808 3484 2002 1718 1434 1732 1604 1788 2026 1986 1910 1796 1598 1584 1726 1520 1744 1494 2070 1790 1472 1622 1866 1798 1406 1072 890 986 2952 2730 1396 1066 1250 1156 2014 2076 1770 1706 1354 1100 934 1064 1172 1424 1268 1290 1688 1524 1542 1664 1226 1600 1274 1100 1128 1308 2028 1416 1856 1694 1286 1438 1734 2204 1804 1536 1522 980 1272 1502 1340 1112 1298 1560 1154 1308 1038 1320 948 1202 3-Methylindole 5992 6410 9280 9482 10680 11744 10192 10702 6954 5818 11566 9762 8492 9516 6428 6388 12478 12588 10848 0 9866 8634 12592 10472 12538 12368 11942 12912 7096 6518 7502 6496 10096 8996 8182 7832 7636 7260 13034 14128 9370 9314 7530 7276 11928 11902 7208 8378 11902 12096 5520 8152 17406 14682 11034 13104 6682 0 10264 10802 4280 4242 8650 8824 13256 12030 12656 10880 19496 21744 12796 10304 8246 8750 10076 10832 9644 0 10600 9956 9148 9906 8600 7990 10852 11352 13630 12990 7326 8900 9688 11164 7926 6664 5434 5768 16708 18566 8588 8998 8234 8526 12214 11744 10220 11124 8666 7926 6888 7446 9188 7930 7376 7538 11498 9634 9372 9686 10756 9208 7752 7034 12152 11688 10974 11598 10582 9056 10834 9122 14918 15298 12226 12266 4112 3988 8330 9246 8910 8390 7850 9184 7534 8372 6786 7018 9296 8916 4-Methoxyphenylacetic acid 744 826 768 1016 656 446 784 880 436 490 1002 852 562 732 630 494 928 1242 1246 1850 788 566 748 808 594 402 1064 1152 918 860 1780 2198 1254 794 360 478 658 512 572 858 1254 848 764 1158 1200 684 768 818 646 546 602 910 1084 1504 764 1006 714 616 868 960 408 446 528 762 698 996 686 910 1116 940 814 816 1082 834 774 668 1782 1456 962 970 734 918 450 476 1006 1020 1020 968 668 712 1010 1176 428 518 1452 1228 1338 1476 850 1350 836 984 772 898 740 1170 870 1072 644 658 1216 1398 800 712 1020 966 964 1034 904 1238 786 918 1296 1276 922 820 1422 1106 1164 1124 1018 884 1082 1284 1932 1086 644 806 1292 1520 1008 1136 698 736 786 798 918 752 5-Hydroxy-L-tryptophan 1370 1446 2368 2168 1292 1522 1382 1264 1424 1332 1978 1646 900 1158 1172 1046 1416 2140 5246 3290 954 658 826 1004 1576 0 1400 1522 1148 1436 1124 1220 2438 2580 1126 1172 1054 896 1180 1120 1034 1136 1252 712 1892 2140 2354 1938 1130 1448 1186 1586 2942 3430 3258 3256 1466 1478 1852 1502 1018 974 788 748 1346 1756 1120 932 1948 1706 1256 1436 2212 3196 2128 2560 4070 4068 2420 2466 1298 1420 2048 1992 3152 3390 2806 2380 1760 1906 1292 1598 1162 952 1804 1776 1570 1838 2510 2644 1632 2252 1456 1584 6174 6690 2788 2784 2638 2184 2322 2556 2830 2924 1412 1394 3156 2898 3818 3046 2606 2380 1646 3542 1318 1290 2416 2308 1708 2032 1604 1452 1966 2006 4564 3926 2138 1958 1990 2008 2058 2070 1572 1400 1882 1692 2666 2224 5-Methoxytryptophan 528 420 1300 1628 1216 1342 934 942 502 494 920 702 708 634 488 554 876 816 1124 882 608 416 722 0 5558 4770 2212 2388 574 472 952 884 1722 1524 580 702 562 364 1626 1550 516 722 406 410 884 1012 1918 2270 914 1146 912 766 1988 2200 1552 1876 906 954 794 986 674 668 350 556 1088 1336 892 810 5322 5060 1158 1064 1708 1602 1454 1692 2318 2638 1212 996 1616 1456 1200 1020 1806 1558 1230 1642 630 734 1984 1894 672 874 836 946 7252 6664 858 944 706 818 1722 1538 2024 1706 2194 1986 956 1024 1334 1340 1266 1200 954 1000 1752 1752 1248 1210 1726 1370 2000 2008 1262 1418 1404 1218 1082 1368 1386 1456 1176 1238 470 312 1180 1168 2030 1480 1176 1170 794 812 616 716 1236 1128 5-Methoxytryptophol 2506 2168 620 628 644 432 1738 1510 1982 2260 710 636 2130 1570 1082 1128 856 1004 690 828 608 642 1510 1330 648 874 1096 1336 572 744 2824 3084 628 674 2330 2372 620 840 942 986 2048 2618 1128 1582 1300 1868 3152 2778 994 1218 374 426 778 634 372 410 1070 1092 1904 2274 990 1190 970 1486 1462 1352 1378 2032 1864 1662 2044 1730 1972 2158 2440 2274 726 624 462 746 1352 1900 540 504 1914 1738 694 736 2366 2100 638 604 2136 2178 660 468 708 434 1854 1694 544 962 1858 1326 2426 1872 1430 1062 724 728 1702 1196 1178 776 2406 1930 846 774 1466 1960 1198 1484 1530 1522 2112 1904 1604 1568 952 854 2432 1976 448 532 2242 1964 2074 2430 1112 1114 676 670 404 466 1184 1426 462 546 5-Methylcytidine 45060 44780 37760 40802 47832 49514 66086 72608 63400 51622 44092 43802 38436 40042 38280 33524 34044 38806 32854 34874 54156 51352 53666 57448 30904 32170 49750 48286 53302 50090 35612 39342 48808 50064 32542 40266 58908 62614 49686 46098 51828 61034 50892 48082 41276 40338 23958 24284 15882 16444 29692 28266 40228 46392 32514 26768 48286 48940 46404 51554 42344 40828 50854 46044 50760 51428 52044 46536 33644 33560 16422 18488 43280 42774 22958 26776 27752 28396 40460 44890 39862 38934 26414 25392 31672 37326 35256 33996 27312 31384 33654 40006 25746 24924 35244 37054 32734 33928 37898 35822 28976 31104 47968 44382 63786 52966 18816 20304 50874 48866 43554 41534 38634 45062 35158 33316 41338 40394 31172 32352 29742 30424 46710 44162 29976 29336 28422 33674 39954 39772 19460 19696 25402 24720 18112 19912 18414 22194 31456 37352 40310 45846 29600 28748 54984 49998 33420 34528 All-trans-retinoic acid 16032 17990 4202 3944 36004 34378 30150 30528 7872 6658 38754 38236 13544 13826 15296 15510 26486 27408 30320 33598 19202 19356 100934 64226 19948 17654 57460 55586 36224 38666 15072 14788 48594 38680 11668 8906 11020 10236 49478 42754 61016 47658 26596 24742 42604 36782 13418 13132 57936 44414 18978 20962 105250 65666 28714 37116 25188 22096 52266 43990 10396 11398 15330 18444 61810 50890 71428 46762 50042 45490 37868 30844 30310 25436 22700 21364 56008 50912 20998 19894 31040 21540 3860 4170 24342 25508 38336 41366 10242 8886 38506 35068 14962 13864 12762 13826 37868 30756 30478 29220 28942 24018 68232 51064 21460 21860 28228 21444 28124 26538 34814 29930 23284 19848 14254 13996 31250 26720 33602 30594 20978 20526 31414 33376 45168 40376 49788 36488 41270 31742 74780 61580 51466 44942 9086 7970 10182 9056 25114 19626 27048 25512 5356 5836 17672 16642 16846 13622 Alpha-ketoisovaleric acid 874 1108 1336 828 1172 1028 988 1246 788 960 612 784 1044 924 730 850 1668 1448 1452 1296 580 682 1138 1176 912 1484 1222 1532 1196 1136 1062 818 900 890 1142 818 662 864 1278 1356 912 854 780 672 1218 1134 1534 1132 1228 1694 882 804 1450 1450 1312 1596 810 784 898 1050 478 544 562 712 942 1150 1118 1274 2520 2272 1204 1594 1018 988 1048 1310 1656 1604 1030 1294 1124 876 1002 1172 1228 1144 1258 968 906 986 1126 1356 990 1110 600 850 1728 1996 1192 1182 920 936 1542 1272 1242 1044 1076 1284 776 890 1106 940 900 824 1096 1150 1338 1080 1424 1046 844 1000 900 970 1458 1314 964 736 932 1118 1432 1452 1164 1228 930 882 1114 914 856 994 966 944 1108 934 816 860 902 920 Alpha-N-phenylacetyl-L-glutamine 9380 10068 1654 1300 4916 4972 6484 6780 10968 8438 1736 2050 5620 5308 2296 2608 4354 3820 2168 2084 9128 9952 4140 4592 15648 12944 1290 1382 5104 5366 11964 15228 20526 25924 3084 2744 3428 3090 3890 3666 26648 30232 14112 12478 11318 9828 938 1042 7720 6534 23952 27600 1766 2100 958 1280 4540 4080 2260 2020 5072 4884 7894 7740 3246 2886 14088 13458 2378 1844 1304 1148 2330 2536 14814 13546 3366 3864 1918 1212 2258 1488 826 1056 18270 18814 1220 1028 41460 36072 3392 3738 5222 5286 4942 5324 5104 4080 29358 30282 16850 14886 20514 21714 1588 1890 11826 11754 12490 10630 8170 6558 1846 1492 5014 4810 992 974 9746 8982 33360 28820 9688 9134 30768 28216 1644 1828 1702 1738 10304 9930 10830 12972 171424 164012 6868 5492 5598 5024 31800 28636 4504 4854 23800 22426 13306 11420 Aminocaproic acid 5786 6060 11932 12684 9860 8348 7642 6450 6248 5318 11286 11390 15092 15636 8332 9816 8660 8972 6374 5770 13164 12372 10206 10288 8984 7520 10412 11118 4866 4120 3802 3978 5882 5252 2466 2710 11614 10494 15050 13458 7706 7900 6486 7008 9300 10084 5752 5398 8126 7690 6158 6086 16706 14356 11678 11364 6740 6076 11740 12130 3746 3124 9368 10856 10694 8262 4734 5250 9784 10234 8132 7672 8348 8270 8080 7658 9820 10324 9204 7362 10090 8212 6814 6444 4074 4338 10632 9836 4228 4834 7050 6996 8904 6994 4506 4186 12818 12424 2210 3206 8624 8012 10212 10576 8042 6368 3504 2632 5832 5778 6594 6336 10206 10368 9276 7858 8428 8984 11616 11988 1370 1354 10212 9168 9510 8774 7194 6450 10030 7998 15508 14334 11510 12544 6192 6092 6012 5754 2292 2254 10756 11212 4778 4196 8168 10370 8238 9052 Androstenedione 0 482 630 546 0 608 6996 7020 0 240 572 524 446 0 344 342 1002 738 1106 0 1098 694 4992 2086 1200 896 0 0 386 0 0 0 5856 4920 612 474 510 558 1084 1298 1098 838 1078 1014 1412 1234 530 274 1170 646 698 602 0 0 738 988 774 676 1164 928 458 750 1512 1280 2330 1768 0 532 1274 978 962 816 1470 906 460 502 1350 1430 562 538 2516 2278 382 512 1102 1706 770 0 0 454 654 550 0 390 1732 1620 1792 1338 0 926 546 556 1442 1062 766 664 2024 2158 708 656 1136 1244 220 662 458 436 680 626 974 968 1534 1216 1308 1064 762 696 758 0 1374 864 3386 2042 3130 2606 514 528 458 374 540 438 3568 2358 0 392 1486 1838 780 812 Asymmetric dimethylarginine 1524 1192 1108 1010 1804 2418 1450 1478 2024 1400 1830 1436 1276 1408 1228 1154 1862 1738 1182 1138 1200 1078 1310 1286 1258 1774 1664 1932 1646 1586 1162 1390 1540 1344 1088 1264 1110 1406 1684 1536 1416 2276 1178 968 1494 1640 1154 1034 1366 1382 918 998 1522 1970 1396 1146 940 716 1132 1254 1500 1194 936 928 1196 1214 1438 1220 1846 1638 1808 1668 1564 1280 1148 806 1216 1016 1510 862 1774 1656 1526 1404 2112 1718 1260 1738 1114 1090 1630 1554 700 912 1158 1476 1344 1428 0 1396 956 970 1114 928 1684 1376 1462 1164 1196 1820 998 1274 1054 842 1104 0 1520 1288 1150 1064 1228 1322 1136 1428 1660 1266 1386 1720 1454 1288 1578 1642 2106 1494 1746 1824 1414 1244 1346 1334 1252 1226 1104 1164 1272 1346 982 998 Biotin 1310 1254 1246 1158 1096 1204 1286 1058 1056 1304 2102 1608 1142 1056 1588 1192 1822 1406 1586 1242 1314 1214 1136 0 1282 1010 1272 1324 1188 1080 1718 1798 1666 1898 1200 1166 1502 1248 1066 884 1440 1342 1014 1154 1466 1306 974 0 930 884 1348 1184 1456 1184 1514 1326 1256 0 1140 1408 1324 1406 820 956 1400 1354 1168 1400 832 1198 1068 0 1086 1100 1086 1300 1412 1206 1076 1122 1972 1804 1090 1072 1120 1198 1142 1258 1222 1392 1286 1082 1326 886 1208 1168 1150 1012 1176 1380 964 1302 1050 1170 1808 1510 1186 1084 1572 1364 1396 1032 1516 1226 998 948 836 0 0 1220 1464 1482 1274 1402 1102 1160 976 1076 1212 1036 0 1404 1302 1192 1324 1082 1372 1300 1208 1406 1282 1006 1206 1450 1270 1278 1242 1076 Caffeine 12988 13804 23958 26716 5386 6156 57010 48336 542 380 4412 5278 5890 5428 1274 1380 22910 22366 31172 26860 73350 71760 7530 6224 33780 30728 37224 37134 6830 5624 35140 38836 17004 16132 4362 4500 4910 6110 4354 3762 44272 39788 11748 12090 28354 29730 50470 56016 10380 10154 19740 19574 111582 102494 8770 8694 7198 6856 64190 61294 2840 3142 7188 9362 12144 11492 49766 44576 30948 28600 9578 9768 86344 81268 35262 36968 53810 54708 17616 13008 31614 26740 4924 5066 9846 8820 13546 11210 16970 17018 5356 4752 18980 18926 9654 12422 45284 39048 47506 47720 73558 74556 20624 19912 35712 33648 33174 32622 8800 7736 44000 46916 28916 28702 36134 37824 7002 7122 24086 24234 12062 10954 44568 45090 91480 88824 3470 3966 50238 52068 11568 12056 25908 23496 6316 4548 5024 4816 91330 83848 59300 56326 96530 98972 47648 53554 2888 2840 Cyclohexanone 962 652 208 248 998 1714 2480 1908 194 354 1698 1110 468 490 520 584 622 734 1384 970 872 972 8586 3038 870 484 1188 1064 2058 832 218 278 2662 970 304 0 562 530 2060 988 4282 1952 2558 1184 4010 1660 756 494 3962 982 446 0 13670 6454 932 3968 166 0 2636 1530 414 546 1174 684 4388 1852 4992 786 1370 808 1798 1538 1632 1300 418 460 956 1108 946 704 1356 702 0 0 156 514 1752 1590 312 0 534 698 564 636 548 466 2626 1392 1490 1266 738 488 11184 5534 3492 2252 1586 1028 994 564 1056 648 616 602 548 262 680 296 1560 828 894 584 306 382 1972 856 2456 600 3006 1030 3872 2436 810 1124 324 0 400 450 638 520 936 372 0 0 400 438 1418 690 D-Arginine 13380 12740 24176 21854 13508 12714 15676 17840 19906 14838 6040 7934 10036 12618 12448 13054 15182 14152 28900 29426 6938 8750 15014 15996 19866 21706 26370 26238 16048 13746 24888 24846 13056 13506 10654 15208 9002 9946 25920 23766 8874 8718 8862 7918 18486 18010 26134 25022 29852 29202 8762 11224 19518 21824 31454 30566 10264 8972 8504 11396 4964 5524 8012 8006 16464 14544 24178 23142 81180 81008 20158 19078 16888 14966 23354 25840 26872 25344 12858 12552 22614 22860 17668 19536 22478 24642 30444 37398 10530 9716 38930 37648 14494 17128 9624 10160 65694 68938 9944 8906 10834 10114 30812 31244 16702 15530 23254 20494 11636 11008 15862 18990 9836 9378 29576 26586 41358 39008 26018 18692 11678 13396 10476 12270 19702 21556 10036 11270 13576 12554 36514 36068 19650 18780 11328 9840 13368 14606 12190 13144 15888 13208 11408 13254 9994 11484 12038 10760 D-Limonene 2822 3424 720 474 4602 4322 5452 4434 1434 1392 5856 4712 3028 3072 3776 2868 3978 3718 2474 2336 3278 3010 12522 9208 3440 2806 4608 4334 4936 4210 900 918 7206 4718 1646 1724 1782 1858 6404 5246 8956 5392 5998 0 7264 4608 2320 2046 7758 3422 2514 1950 10444 9226 3046 6328 1654 1728 6176 4254 2276 2772 2938 2694 7364 5924 5644 3258 3978 3310 4690 4934 5398 3058 1362 1416 3230 3982 3530 3112 4216 2514 554 886 1634 2270 4194 4476 1134 788 2332 2214 2304 2178 1582 1776 4788 4318 3554 3224 2184 2246 13218 8772 3622 3718 4518 2670 2688 1960 2928 2424 3168 2502 2140 1434 2354 2340 3652 3618 2880 2376 1846 1808 6092 4936 4564 3328 8290 3410 7544 5556 3340 3460 1212 708 2458 1846 2014 1448 3296 2374 848 498 1576 1672 3604 2486 D-Lysine 1876 1074 2336 2170 1380 1798 1534 1096 1654 1650 654 696 1660 1250 2250 1506 2026 1548 1974 2200 1382 1288 1560 1566 1548 1858 2256 1452 1574 1696 2028 2456 0 0 1424 1610 936 1294 1482 1710 1010 938 1332 1048 1696 956 2950 2386 2298 2266 1080 956 894 1082 1030 1644 586 338 1168 898 1252 654 1006 1338 1752 1794 2656 2126 2704 3236 1280 1310 1400 1218 2164 1754 1930 2412 706 1198 820 998 1194 1114 910 1340 1240 1432 1328 948 1474 1146 1120 1558 792 1554 2374 2696 1790 1314 806 846 2672 2040 1710 1448 2490 2512 1776 1440 1626 1484 1518 1872 900 802 1620 1386 1038 1446 490 1032 786 984 1564 1438 1104 982 1258 1070 2192 2072 1292 1246 1280 1172 1144 1772 1162 1100 1332 1524 988 1704 1120 1288 1552 1502 DL-2-aminooctanoic acid 1374 1886 3440 3910 1890 1942 2266 2588 1652 1072 1434 1582 2188 2004 1838 1838 1506 1546 1868 2016 1732 1702 1846 1952 1734 1466 2308 2492 1894 1458 2058 2036 2112 1902 2152 1728 1278 1422 2260 2116 2776 3174 1590 1840 1752 1822 1614 1648 2180 2046 1218 1292 2150 2994 2256 1788 2004 1960 1750 2310 1058 908 1282 1546 1454 1444 2410 2464 2256 1978 1554 1684 3330 2426 3908 5142 1356 1784 1816 1798 3916 4128 3332 4126 3634 3878 2070 2030 2618 2918 3948 5248 1474 1496 1402 1450 2500 2504 1510 1410 5436 6204 2526 2508 1272 792 2336 2140 2938 3472 1818 1272 3776 4630 2968 2064 3862 3924 4836 3948 1604 1582 2222 2798 1884 1586 1702 1888 2618 2548 2590 2376 2754 2794 3884 3486 2332 1558 4476 4864 3534 3532 2006 1892 3380 2760 1878 1358 DUMP 802 1020 1072 1052 1178 1296 1202 1078 1290 978 1008 1446 924 1122 1190 792 1136 1520 1004 1060 938 1242 1150 1102 964 1184 1062 934 1208 1040 878 1340 1134 936 1188 1308 946 1516 914 970 974 966 978 1098 932 1068 1028 1254 1034 1244 1350 1304 1242 1018 1094 1232 1418 1362 1242 1104 952 1064 1214 1434 916 986 930 1014 0 1410 1282 1024 932 1346 1140 854 1018 1332 1150 1438 992 896 1202 1090 1060 1068 1240 1226 1318 1156 942 930 1008 1126 1258 1110 1092 1078 1550 1122 1218 1328 862 1014 1060 1312 1084 1056 966 874 1250 1434 1104 1174 1092 1268 1090 1236 954 848 0 1296 1164 1154 874 1008 1316 1174 988 1434 1310 1044 1096 1282 694 688 1168 972 1084 1220 1090 1006 1060 1132 1058 1018 1072 1068 Epicatechin 662 592 544 452 752 1130 1006 1058 2238 1462 792 646 1438 1290 962 896 830 714 986 984 1400 1868 936 974 972 1002 556 616 652 588 1556 1200 1068 832 990 944 5524 6186 902 656 1134 864 1230 1398 648 790 988 856 900 946 844 656 564 820 700 650 616 890 982 1078 916 814 870 1122 1008 1088 1096 824 516 666 658 768 1022 1192 820 796 526 614 904 744 1318 1284 1302 960 606 564 0 356 1342 1358 1096 986 1116 968 1264 1614 894 1048 998 902 736 778 544 556 1596 1810 634 588 1020 1138 1342 1058 900 1034 492 446 1180 1158 1630 1480 1152 1202 1394 1242 512 610 786 880 990 910 892 598 534 546 256 0 650 868 920 972 838 932 612 848 968 1042 2070 1974 Epinephrine 1734 1438 4152 4442 2314 1664 1910 1796 1216 1386 0 2904 3702 3478 2096 1790 1786 2054 1586 1326 5080 3074 2396 2188 1836 1696 2180 2476 970 1580 1142 1054 1318 1208 582 634 2980 2618 3112 3056 2188 2044 1732 2002 2650 2616 1360 1318 1994 1972 2400 1736 4616 4572 2846 3022 2008 2010 3032 2772 972 892 1974 2780 2644 2946 928 1076 1128 1048 2842 3024 1938 2370 1850 2392 1968 2136 2640 3206 2780 2882 1330 1228 2166 1728 2922 2820 1478 1678 2082 1556 2036 1784 1806 1144 2084 2428 1154 1092 2938 2818 3358 3670 2494 2158 1138 1132 1374 1726 2168 1974 3032 2834 3000 2470 2634 2144 4476 4290 750 648 2714 2934 2590 2298 2386 2436 2458 2660 3282 2864 4122 4198 2852 2054 2012 1746 1362 1548 2850 2960 1882 1544 2742 2274 2954 2604 Ethanolamine 520 714 736 604 1504 1794 1030 922 0 0 1438 778 1072 574 508 380 840 810 850 798 1318 714 2758 1004 976 674 1022 840 1122 738 514 242 1248 974 842 600 436 480 1424 636 1272 1000 1508 836 2214 1514 362 386 2722 738 910 550 5948 3784 632 1512 0 0 1480 1258 386 636 520 318 2270 1236 1988 690 1384 1136 1668 1856 870 490 896 720 1278 806 1038 1040 2726 978 204 0 632 1018 1428 1492 444 610 656 798 716 622 572 396 1046 758 1022 866 700 532 3250 1460 764 600 3214 1810 1066 366 736 406 686 428 1062 384 876 412 528 530 1584 614 368 294 1764 1158 1934 1336 1338 556 2768 1528 678 454 998 792 534 602 850 852 1106 594 304 282 560 602 958 594 Glucosamine 756 1076 920 788 1058 852 608 736 644 352 916 714 858 916 524 1050 1410 1118 820 830 754 564 754 888 1132 824 1000 1244 1574 922 944 794 1040 714 1008 658 718 770 1110 996 1024 1480 676 846 1494 1532 864 878 1286 1610 558 500 2064 1988 2006 1802 820 808 914 756 776 610 458 678 966 1016 698 716 1166 1194 1266 1174 1016 998 1084 1414 1172 1188 918 1278 1060 962 954 816 1792 1764 1990 1432 1064 1140 1468 1534 520 484 778 724 950 1006 1558 1310 910 846 972 1138 990 1096 988 1116 854 1288 582 518 1104 1252 986 868 578 1100 1198 1156 986 1058 1618 1422 1520 1380 880 1094 912 1078 1000 1288 1218 984 5958 5134 1186 996 1000 860 1378 1482 764 898 852 1056 1304 1598 Glycerophosphocholine 15326 17104 16368 15384 16280 17004 31590 28940 29770 20716 18672 18430 10648 9028 12064 15498 14232 14308 13962 15856 20448 24230 22670 21096 10138 10786 20708 19766 23750 21346 16698 16166 22076 18858 11668 12130 28122 31012 21398 18510 17728 22684 22504 19868 15648 16854 7706 7390 5652 5454 9170 9258 13040 16748 14048 11906 20392 21936 17498 23098 16234 16358 21422 20070 21004 24170 19066 19508 7658 7466 4448 5546 14890 14186 8412 7756 11490 11776 15996 16748 11936 11340 9896 10876 9608 8870 10190 11046 10146 8414 13204 14060 7766 8678 12408 11024 9942 9044 12826 15602 9366 7552 16980 13460 26568 25740 7386 7276 20570 22290 18290 17640 13922 14250 10762 11042 13438 13916 13350 11210 11834 12200 24316 22692 11248 10808 8836 10258 11242 10598 6112 6130 7676 6940 3986 4780 7440 7484 10908 11514 15820 17198 10296 10162 18700 18782 12086 10478 Glycylproline 804 1264 4844 4902 2466 3478 848 1028 496 344 574 536 1206 898 840 860 984 982 2174 1916 970 1034 1298 1086 17552 15516 10556 10974 1304 1020 872 1224 2674 1950 1336 1564 1414 1516 1538 1718 1056 676 568 794 1674 2310 3396 3732 3348 3612 602 660 2438 2090 5040 5332 2136 2066 0 0 0 0 866 618 3394 2896 2606 2320 2456 2496 626 870 6574 5444 3502 3492 4306 5152 1142 1118 2866 1772 3232 2054 3064 3340 2014 2406 446 840 11180 10186 1516 1774 442 336 11066 10720 508 850 1394 1092 5714 5854 1506 2084 5910 5918 1064 838 1750 1392 1518 2488 1698 1170 5344 5238 4608 4752 910 1110 1654 1728 7912 7858 2020 1804 1202 1086 4782 4558 6160 6062 1746 1108 1430 1346 1148 1514 3916 3980 1002 1028 3778 2994 2172 2264 Guanidine 1380 1526 2924 1436 1456 1130 2008 1356 1630 1562 1386 994 1588 1080 1084 1208 1980 1764 3490 3876 1046 976 1706 1734 2316 2498 3266 2596 1824 1514 3388 2150 1440 1552 890 996 1054 1186 2052 2800 758 1022 1312 796 2582 1474 2066 2644 2424 4150 1362 1206 2210 1832 2986 2218 1162 1730 1178 858 792 886 876 926 1622 1198 2544 2828 8364 7982 2286 2020 1876 2036 2714 3022 2474 2986 1338 1526 3678 2274 2114 1808 1990 2442 4020 0 1172 1092 3642 3436 1800 2020 1100 952 7174 5976 1312 1120 1618 1198 3392 2760 1230 1672 2934 2494 1312 1666 1860 2064 1270 1392 4338 3252 4106 4036 2424 2146 1732 1412 1946 1008 1724 1586 1496 1438 1468 1234 4080 3478 1856 1616 1258 1100 1564 1154 1442 1160 1646 1714 1912 1756 1390 1094 1696 1398 Heptadecanoic acid 3018 2702 1494 1914 4650 4868 7912 6130 1064 1026 4796 4000 1908 1804 3512 3438 4128 0 4268 3234 6860 4194 25810 9874 3562 2206 3032 2592 8200 4242 1586 1080 7650 4938 3380 2746 3286 3356 5768 3520 7494 3456 7560 4862 7644 4168 0 0 2006 0 1786 1208 13140 5582 1856 5964 990 1120 9646 5510 2794 2328 8184 3882 13974 7492 16716 3316 1842 0 1092 956 3494 2188 1042 1060 1750 1450 4194 2038 4946 2072 0 0 758 0 2874 3540 1156 1016 2248 1980 1844 0 1542 960 2050 1272 3374 2510 832 900 10996 5710 8964 5836 3720 1992 2600 1364 3468 1740 2222 1476 1332 912 1118 978 2234 1746 2714 1620 1126 1118 3080 1654 1642 0 2976 1318 2414 1508 984 926 0 412 0 0 2138 1076 2882 0 0 554 1944 2050 2968 2096 Hippuric acid 454 600 0 0 438 340 474 410 1226 1110 264 270 644 416 0 0 1596 1898 686 888 616 736 410 454 358 398 420 410 974 746 1620 1598 1570 1422 0 150 310 300 268 310 1722 2322 844 854 2674 2806 216 208 384 418 1396 1864 470 352 1382 1336 168 0 506 406 424 358 852 1174 410 332 1134 1330 916 918 612 916 2090 1592 852 808 384 428 0 262 632 626 328 372 1760 1362 322 0 2102 2388 450 260 384 336 434 514 1574 1658 1048 1130 1458 1862 2204 3000 342 258 1640 1788 1040 894 0 232 0 0 994 1218 520 368 382 350 2190 1898 520 586 2900 2806 360 388 102 0 1152 642 2834 2980 6462 6356 1334 1014 624 710 1412 2056 746 768 950 990 1336 1034 Homocysteine 1830 1706 1752 1614 2332 1800 2724 1902 2120 1428 2058 2676 1848 1948 1566 1218 2230 2672 1482 1606 1448 2248 2302 2808 3086 2952 2576 3258 2186 2202 1760 1876 2194 2352 1956 2754 1802 2352 2584 3150 2048 2422 1596 1892 2050 2162 1434 1456 1824 1770 1618 1754 4166 5558 3700 2832 1976 1862 2234 2478 1362 1622 1956 2324 1946 1734 1608 1762 2154 1786 2170 2020 3128 2684 2136 1556 1948 2176 2258 2636 2778 2440 1980 2134 3190 3484 1778 2688 2664 3120 2922 2392 1342 1752 1918 1754 1314 1066 2192 2638 2176 2036 2402 1888 1960 3250 2052 2200 1534 1820 2120 1766 1946 2032 1676 1840 2028 1902 3064 2804 4272 2916 2170 1862 3916 3136 2076 2476 2160 2204 2724 2222 2398 2270 6530 6088 1664 1850 2258 2292 2754 2690 1618 1900 1824 2172 2858 2406 Hypoxanthine 4540 4032 3556 4544 43428 45000 6948 0 0 7220 30452 30774 4790 4824 3650 2918 8686 10578 6238 5718 4068 4688 5554 7134 5632 6896 8202 10644 0 8914 0 0 25644 14830 15154 0 5492 0 0 0 4892 5754 4412 6684 4836 4394 7470 7828 12994 12088 4022 3826 7454 7418 8190 8034 0 0 52438 76340 5568 5158 0 2894 5326 5530 12462 12364 11632 9100 6864 5668 10586 10808 6076 5882 8460 8924 4620 3492 10076 10180 60166 1354 0 0 3664 4836 7980 6254 5528 5084 3092 3662 9080 10040 5834 8218 30362 26050 11354 8474 5326 5400 12046 10058 5118 6228 14500 14398 14220 0 4148 4826 3248 5520 9140 7402 9434 9016 8342 8176 17502 15824 6244 6674 8140 8618 11072 11536 6966 6518 11820 15280 1400 1190 4364 4488 8914 7452 11984 11222 8230 7296 11222 9252 7298 6640 Indole 47162 41060 68454 74310 85912 83756 0 73384 42672 35568 69966 72486 60248 62454 40034 44562 85810 79118 73120 76486 50948 53850 80586 74696 92156 82382 85610 87904 42486 41350 42142 40470 70132 62736 56854 51930 49816 44068 90076 93690 60866 58314 48168 45874 74450 75842 52730 50084 92416 77844 48928 48194 125794 115472 77492 90940 43402 42014 67022 59180 24836 27254 49242 56890 75994 76190 71128 71692 174526 178562 82178 80564 62328 55348 68568 71668 63660 63562 69968 70984 68548 63862 54536 54156 66716 80562 96186 93176 49024 45528 77190 73620 44344 44598 37094 36390 162076 151222 58830 56722 56070 52376 89932 88648 69806 63760 50172 47842 43886 37024 47468 49776 50768 44082 70498 71204 78794 77352 83786 70656 53796 51494 72606 72550 81042 80554 75476 64336 71596 67556 117136 119488 93780 86610 24416 22536 63248 59804 63332 51328 54682 51206 49566 48998 40788 41844 69094 58412 Indoleacrylic acid 232612 217686 330886 331916 409348 405830 373548 371784 231408 204672 360942 359812 328272 324040 219566 233146 437012 416646 384900 386868 298834 289676 391174 380850 430914 410474 413324 402028 226344 229176 220780 221502 342344 307498 292726 272488 255682 250058 450696 436446 313512 302386 252130 255862 377628 371276 262830 254246 430008 388774 250666 245504 567630 545142 401252 388128 223600 214362 343512 337354 134646 149866 260690 295550 411736 418464 376070 382112 660858 653078 403148 379346 302556 295650 346836 361700 320276 317462 356466 359846 366642 322424 304622 278450 355488 362008 433462 431840 261924 260764 354420 350504 234640 221100 187182 195724 548798 537710 295114 289808 299836 284946 420620 398028 346056 355526 270890 263184 255494 242710 281830 266684 265426 247880 358556 355264 340950 340304 380134 365652 275632 264130 365244 363024 407266 405920 344200 307214 357546 327664 471304 415392 410562 414496 132326 138318 294336 303372 305418 291882 301356 287726 259484 270268 218728 211408 330550 293676 Isovalerylcarnitine 3398 3782 4038 4328 3466 3574 3798 3926 3224 2626 2912 3276 10488 11590 3320 3014 3380 3822 5706 7030 3274 2864 3392 3106 7296 6226 4210 4512 1600 1562 3264 2744 3400 3208 9278 7152 4186 4208 10578 8176 4560 5228 3712 3726 4674 4358 3186 3648 5546 5790 3524 3598 9630 8380 10602 12752 6356 7510 8826 8378 2944 2060 4828 5008 5494 5390 4386 4044 3952 4254 5440 5252 4524 5568 9040 10236 9756 8974 7296 8192 7426 7062 6302 5836 9126 9730 8098 7338 5150 5308 7200 5818 7044 6064 4660 5324 2326 2746 9280 8486 17226 16926 12156 13516 17830 20064 6652 6012 2672 2584 6132 6136 6666 5236 4848 4152 5124 5074 14380 12186 6936 6452 5938 8146 8288 9034 5724 5594 3926 2960 9004 9192 7644 5916 10300 10506 5948 5806 5418 4596 6730 6742 11610 9078 7174 5660 8250 7274 L-Acetylcarnitine 3134 2694 3310 3518 1064 1152 2872 3062 0 0 1506 1254 1922 1786 1686 1586 3666 3756 5852 4686 1890 2008 1132 1020 496 436 1032 910 2100 1824 2884 3182 1076 1188 182 0 238 0 876 626 1704 1370 810 762 236 0 912 956 690 686 5192 5160 5634 7128 886 1072 1890 1930 622 700 1190 800 450 350 1236 1296 1196 1252 4812 3820 5950 5034 1978 1696 2084 1866 1324 1726 4954 4370 6800 5510 294 510 1600 1432 7400 7516 1676 1728 15382 14756 866 1196 6868 6390 5948 5584 2192 2080 6746 7062 2962 3102 2796 2684 2094 1578 766 574 3200 3012 552 578 6222 6178 4592 4290 2402 1896 2146 1944 394 366 1810 1632 2432 2434 8618 7368 2614 2798 4382 3512 9080 8330 618 604 2492 2670 868 1094 1796 2088 932 1186 1796 1820 L-Aspartyl-L-phenylalanine 2424 1776 8996 9354 6750 6832 2830 3062 854 808 1742 2078 2614 2264 1790 1994 2634 1918 3008 2778 2294 2432 4182 3554 43754 40098 15954 18648 1696 1600 874 914 1334 1240 1160 1572 2020 1722 9688 8770 1118 754 878 1124 3826 4170 15104 14376 4946 4636 1060 1176 3594 2966 7162 8182 1772 1948 1080 1228 528 624 1572 1642 6822 6830 2034 1980 37532 35812 1722 1604 8194 8818 10006 12734 15546 17514 2828 2764 5644 6324 5848 6456 4426 5454 7718 5456 1444 1392 14502 13774 2498 3090 1084 880 54896 55626 1684 1392 2626 2128 13752 11206 2900 2710 13352 13170 1550 1722 2640 2306 2498 2310 4490 4792 9080 8246 5196 4662 2064 2560 2754 2494 9344 9512 1366 1364 1612 1454 8126 8616 6290 6530 3056 3240 2880 3044 1578 1654 5666 5298 2112 1848 3256 2694 3022 3176 L-Carnitine 4618 5002 5346 5856 6112 5776 6158 5952 5722 4346 6208 5980 6158 5902 6758 5648 4306 5052 4662 4726 4894 5452 6184 5828 5424 4970 6460 8214 4866 4630 3720 3598 5886 6154 5796 6360 4362 4362 5200 5844 4458 5094 4270 3690 7266 7458 5322 5074 8450 7806 4836 4892 7820 9444 6176 5650 5476 6220 5120 5664 5426 4866 4050 4170 6328 6200 4400 4972 6572 6728 6374 6706 5772 5348 7534 7518 6776 7108 6560 6290 7896 7672 7458 7850 7174 7570 5002 5636 6204 4838 6082 6576 3402 3730 6514 5506 8324 7148 5766 5728 9382 9538 5704 5594 8004 6216 5216 5664 4342 5064 5178 5588 4886 4666 6146 5524 7418 6116 5710 5428 4754 5120 7040 6496 5576 5668 5266 5712 5832 5232 5264 5482 7882 8888 4014 4336 6296 5772 5734 5522 4528 6226 5520 5590 4444 4520 5624 5854 L-Fucose 880 1248 570 954 934 892 986 694 708 892 1118 1130 908 1004 638 722 1002 804 690 1316 560 708 678 770 792 822 1268 776 778 632 1794 1498 1220 1526 1270 1078 1114 1198 622 730 924 1206 904 748 1664 1802 770 648 3034 2690 860 1042 1066 1134 864 848 946 1246 712 822 966 836 672 660 1034 632 1034 840 974 822 988 786 898 856 1250 1384 1244 1202 874 924 814 928 966 1006 708 734 610 790 974 908 970 1124 1458 1756 862 830 558 916 1114 938 1132 1432 1014 934 1634 1208 840 1018 962 1136 1080 1120 1236 798 1140 836 842 760 1146 908 1954 1876 922 648 724 688 704 818 1654 1152 722 860 1730 1656 1064 798 706 764 670 838 1140 1360 2122 1960 2640 2658 1128 1090 L-Glutamic acid 1056 962 2200 2206 1728 1700 2266 1712 2272 1604 2074 2254 2512 2464 2468 2900 1780 1722 1330 1416 3624 3888 2916 3326 2630 2084 3078 3062 1716 1860 1138 1288 1598 1336 862 670 2570 2646 2922 3412 1476 1178 1284 1474 1736 1654 1760 1752 1892 2426 1288 1454 3096 3146 2276 2048 1894 1572 1592 1602 692 826 1752 2536 2902 3634 1490 1478 3402 3788 1382 1204 1390 1548 1900 1932 2240 2130 1554 1508 2610 2428 2130 2378 1642 1586 2478 2986 1268 1350 2090 1898 1130 1512 672 816 5014 4708 804 884 1728 1518 1550 1810 1334 1342 1318 1080 1382 1510 1262 1028 1638 1770 2674 2352 2180 1782 1872 1884 954 1220 2352 2602 1802 1550 1132 1134 1830 1506 3730 3096 2454 2418 1440 1472 1162 1252 1028 1088 2360 2018 1208 820 2266 2300 1756 1894 L-Glutamine 5198 3990 17318 17660 8796 7770 9902 9016 8318 6934 1168 804 4914 4662 4572 5238 10454 11270 18570 16058 908 860 5938 6020 4244 4582 12846 13564 6252 5830 8212 7474 2722 2920 2838 2406 2598 2740 5602 5038 2250 1616 1534 1488 9938 9750 23538 25082 22080 21400 4982 4698 10886 9622 20228 21296 13206 12418 880 928 800 956 1012 1034 4764 4550 17944 17608 11916 11668 9190 8958 8338 9102 20736 21674 11038 12662 5940 6138 7338 5096 10902 10894 11194 11410 11854 9902 7106 6762 17432 15944 5926 6390 1150 1160 34126 31104 1696 1816 1900 1550 17698 19064 9326 9566 14108 13568 8308 6566 4346 5044 5718 5088 9244 9128 13274 13360 13434 12284 5334 5408 5854 4290 11028 11108 3062 2970 4912 3608 27782 27510 10144 10566 2112 1836 7060 7448 3640 2758 9554 9816 5922 4582 8394 8580 4012 4152 L-Kynurenine 1886 2194 2270 2042 1760 1552 1764 1246 986 842 1054 1144 1532 1190 866 832 1872 1640 874 808 1180 1262 1428 1548 1776 1870 1006 1534 956 1034 1158 1242 1556 1458 1660 1408 2096 1428 1614 1542 1018 1600 994 888 2342 2264 2034 2306 1930 1800 926 672 3024 3420 1610 1660 1368 1382 1730 2040 950 596 1064 1262 1606 1910 1130 980 2278 3038 2068 2218 1858 2080 2590 2158 2682 2334 944 768 1916 1564 972 856 5882 5538 1670 1588 2104 1922 2364 1856 886 744 2184 1736 2608 2676 2966 3066 1652 1548 1762 1764 1458 1696 2130 1856 1192 1012 1492 1474 748 1058 1580 1888 1476 1748 2126 2092 1940 1704 3228 2438 2196 2296 2136 2288 2900 2632 1914 1736 1918 2198 3832 3870 1684 1572 4542 4002 4968 4272 2002 2116 2002 2436 2258 1444 L-Leucine 3642 4590 7452 7718 6444 6178 5196 0 196 3828 6136 6364 6538 7004 4678 4906 7592 6506 7678 6628 4458 4314 5764 6168 6988 6720 7360 8808 3222 4904 9328 7654 7214 6774 5432 8852 5246 148 5524 1264 4664 6404 4772 4904 9694 8876 10266 10264 11076 10456 5152 5422 12104 12710 12190 11470 7000 8460 8204 4890 2784 3334 4476 4072 6430 7312 6572 10972 19626 20132 10268 11902 7284 7804 11420 10816 14812 15194 8314 8536 6952 6274 10258 3964 10732 2858 12420 11424 8114 8458 9138 8850 7296 6324 6506 5628 17440 15598 10166 11666 5642 5586 10230 10602 10512 10178 8016 8430 9928 7776 7842 8980 8526 8662 8664 7772 10778 12146 12498 11976 8890 8400 8952 9144 9510 8180 9824 9852 6986 7582 10754 10898 10252 10124 5902 5338 10930 8840 7914 7282 8140 8574 9348 9704 6458 7386 8332 9344 L-Methionine 1042 972 3734 3576 1960 2012 1942 2612 2692 1900 250 406 1276 1208 800 1066 2026 2328 2768 2570 516 338 2446 2554 2798 3324 3894 4200 1230 1054 2064 1626 738 720 834 988 1226 814 1634 1354 444 462 422 638 1442 2636 5900 5664 2382 2590 796 884 2190 2322 2762 3304 1196 1560 234 350 0 350 360 560 1288 1344 3756 3490 2200 2312 1700 1862 1198 1318 4106 4142 2140 2122 526 612 876 924 1180 1780 2676 2448 1874 2198 2354 2286 2172 2110 988 802 220 332 4738 6578 330 502 414 270 3430 3670 1772 1834 2452 2762 1230 1006 744 496 710 570 1832 1802 1592 1896 1572 1798 1184 1112 918 990 1272 1522 458 448 536 654 4688 4708 1908 2102 662 514 1262 1356 840 646 1344 1206 698 886 756 710 416 302 L-Norleucine 2662 2748 10526 9978 4064 3568 5304 5394 2770 2682 1766 1856 3044 2316 2290 1966 5058 5322 5656 5360 1270 1370 3390 3488 8014 8810 5168 5714 3604 2942 3950 3312 2550 2544 1782 1550 0 1620 5728 4640 1460 1974 2532 1906 3040 2954 8118 8460 4342 4698 2406 2044 4732 3910 5868 6670 2546 2474 2060 1996 1482 1650 828 992 2804 2860 3544 4068 16440 16752 3270 3638 3390 3212 6688 4352 5208 6462 3148 3100 4012 3698 3020 3610 5000 5934 6620 6466 2944 2410 5976 6216 2548 2198 2014 1710 20360 18760 2424 2844 2722 2584 6754 7932 3410 4392 9884 10036 2104 1692 3134 3352 1620 1632 5990 5496 5620 6596 3134 3108 4604 3600 1726 1866 4622 4942 2678 2356 3112 3392 9728 10908 3570 2670 2460 1964 2376 2564 3582 3248 3044 2644 1646 2016 1274 1560 2358 1986 L-Phenylalanine 39194 38254 50658 51056 49512 42098 50658 44306 33970 32468 31484 31956 33470 37838 34146 34854 53254 53320 66608 69860 26056 26734 48944 51168 58416 52488 53984 57756 39198 43154 39786 40678 44760 44284 43620 37292 26368 21594 43938 45872 35524 36602 27688 29336 58250 56906 54534 55570 66398 64634 31504 28026 67786 64972 70222 74102 39442 35132 50882 47062 15530 15832 23462 33080 48098 51110 61712 59236 168218 148188 68428 70422 45208 43986 46692 54594 82910 73490 41676 43170 49892 48938 67776 54672 101618 88556 71566 67404 42428 43362 56184 53434 33098 30680 28376 25806 126946 113556 43672 41418 32308 32032 62824 66068 59766 60122 53094 58062 37464 38282 44250 42832 34658 36158 54904 55860 51444 52134 53512 49926 42442 37640 41504 40910 60122 55632 43912 42144 59564 59270 81410 77656 65620 65776 43118 37940 45262 48548 141244 125182 144296 137022 32826 34512 101044 104398 30610 31898 L-Proline 218 202 330 390 680 596 662 1038 826 272 296 322 312 334 378 320 444 414 652 568 218 326 356 390 644 1018 1168 1434 598 372 504 414 388 238 888 506 248 726 972 958 356 186 246 0 500 482 1840 1358 1136 946 388 464 1636 1778 1346 1442 1136 1602 876 1508 446 418 476 284 404 622 0 372 4072 3024 912 994 834 864 1346 1254 2064 2666 506 594 1266 1008 1332 1924 3446 2956 828 1050 1566 1530 1224 1358 744 844 600 666 2352 2688 1482 1742 510 292 946 1074 890 1008 1098 922 810 446 474 630 1116 920 788 1288 1148 1122 1600 1712 1000 812 876 646 0 1092 720 622 606 500 2358 1992 1134 1146 284 430 874 524 718 820 896 804 596 948 452 684 398 470 L-Serine 0 220 594 552 0 218 0 0 1648 970 0 0 164 0 0 0 0 208 424 500 0 0 0 0 702 816 2404 2168 0 0 302 386 268 224 190 222 490 590 774 1000 0 0 0 0 316 334 3400 3326 610 532 0 0 1720 1192 3362 3084 3590 3942 0 0 0 0 0 0 586 566 0 188 7500 8676 262 546 778 740 6722 5298 3840 4144 1110 1022 2614 2734 5748 4538 888 596 668 256 0 236 19410 22410 696 662 0 0 3950 4550 0 0 0 0 11882 11058 310 534 5772 7798 0 0 838 728 330 436 482 704 5058 3670 242 230 3082 2736 0 0 4830 4760 0 0 0 0 7252 8594 1530 1178 464 238 1704 1510 640 534 3732 2696 3778 3940 3030 1890 1422 1594 L-Tryptophan 62080 63684 92380 96232 107930 108306 100488 95556 62518 53746 93144 91522 88780 83032 54344 59876 118602 105112 97986 99248 78786 80176 105298 101032 110816 106554 100306 107442 63232 61284 64560 61868 91336 84048 80276 75828 71256 66370 120704 114492 84916 77120 62972 63880 102532 99872 70510 69096 114144 103432 68392 67516 158748 148194 99396 106680 56298 59142 91426 80496 35836 38284 69622 79832 107030 101196 105624 100020 206860 192292 106794 104410 83838 81626 90232 89266 78914 78866 94972 95584 92364 85128 72444 69788 86852 95164 110698 116190 68210 69740 83448 73182 61946 60414 49604 53414 151436 153990 77356 79368 87378 78996 107906 101572 91080 90116 72380 68670 63572 65244 76798 71740 73274 67814 91648 91360 81698 83700 103938 95084 76856 71218 97080 98140 102116 104684 94426 86242 97542 92764 118304 122124 104246 112258 40464 42314 83224 81896 100666 96728 97018 94934 70812 67110 76586 78404 86960 77448 L-Tyrosine 13366 16874 23966 24440 18924 18348 23856 0 118 15398 12436 12974 17944 19520 19426 15790 27064 25290 26684 28236 13410 12982 24846 24516 24266 22012 27718 27690 160 17672 0 0 0 19664 20396 176 15908 0 252 0 18288 16838 12900 12582 25492 27330 26910 26532 34746 31298 13168 15208 31684 31856 32804 36884 0 2076 17228 1442 6702 8566 2476 16020 26170 26912 25070 23574 0 68346 30040 30840 20920 19808 28384 27700 39386 31832 25098 25474 3692 29438 30712 124 356 378 31222 33462 18790 19032 28462 30888 17806 17200 14694 13624 56710 53218 19146 18840 21866 20132 30370 31168 28428 27936 22776 24920 17584 18556 21984 23940 21680 20692 28286 3106 28776 28916 29726 27840 21630 20962 19736 22070 31122 28864 20670 20382 22532 19064 38162 35638 30178 30612 13612 13302 27540 24708 18932 18056 24998 22532 19230 17498 18236 19068 21924 20854 L-Valine 3110 2668 5284 6160 4000 4426 5480 5256 5200 3262 4018 3814 4930 4028 3430 3626 4824 4870 4392 4544 3018 3662 3978 5214 4384 4022 4940 4934 5100 3918 4950 5018 6628 5846 4606 4410 6006 5140 6606 7408 5016 4252 4010 3480 5486 5424 5134 5248 6040 6884 3954 4006 7144 7208 6348 7198 6746 6510 4170 4238 2224 2458 4148 4170 5286 5604 4760 4438 7640 7580 5614 5870 4744 5328 5418 6432 6030 6834 6090 6208 4568 4986 5954 6054 6118 6936 6930 6050 4614 3982 6194 6354 9434 9052 3984 3536 8682 6278 5426 5758 3512 4522 6244 6438 5634 6374 4274 4852 4660 4416 5696 6046 5218 4852 6350 6422 5668 6770 8590 7640 5120 5018 5892 5188 5062 4576 5898 5428 5140 3994 4892 5422 6302 4934 5256 3870 5270 5298 4444 4194 4800 5844 4852 4148 4196 4540 5896 5040 Levoglucosan 1494 1504 1034 1278 1116 1154 1396 1242 1652 1438 1416 1346 1594 1258 1112 1390 1158 1162 1082 1366 1570 1250 1418 1484 1218 1316 1354 1954 1302 1328 1100 1324 1666 1602 1406 1764 1392 1486 1358 1650 1258 1494 1242 1354 1642 1586 1514 1208 1306 1490 1260 1256 1440 1554 1614 1692 6898 7108 968 1142 1348 1128 1562 1744 1202 1428 1286 1054 1082 980 1500 1686 1396 1636 1342 1790 1158 1010 2464 2448 1714 1806 1876 1958 2012 2130 1340 1564 1590 1740 2094 2218 3682 3752 1300 1350 1188 1074 784 978 1476 1598 1290 1440 1332 1196 722 952 1140 1202 2126 1960 1574 1536 2432 2500 1560 1792 2416 1652 2764 2622 1682 1676 1514 1664 1572 1610 1462 1250 1134 1140 1286 1832 1524 1398 1486 1116 878 1078 1430 1094 1470 1276 1046 1314 1858 1524 m-Coumaric acid 9794 8944 11434 11898 9406 9010 5478 0 0 8300 7394 6304 8942 9226 9438 8238 13720 13202 13368 14950 6434 7488 13932 12340 13064 11402 13832 1842 0 8466 0 238 3850 10050 8830 244 8580 0 0 0 9836 9334 6650 7884 14782 12984 13266 14892 17200 15336 8626 7458 17150 16514 16752 16896 394 0 8500 1368 4278 4572 0 9216 11342 10862 11952 10882 0 33842 16952 15754 10894 9314 16720 13432 19750 14570 11664 14606 0 7504 6332 0 230 0 16390 15574 8386 9712 11710 14098 11370 8760 7224 7720 28918 26550 8758 10534 10210 9890 14456 13620 15402 14264 11240 10480 8746 9870 9944 11224 11352 10886 14000 1490 14252 15340 13720 13454 13404 10932 10394 10496 16252 15014 11962 10554 10860 9966 19842 18418 17202 17498 7752 6162 13682 13312 10516 8340 11818 12780 8936 7962 8718 8982 11546 10634 m-Cresol 6154 5554 6718 10962 8330 6580 7214 7946 7652 5434 3666 3406 4850 5534 3670 3910 7238 6734 10266 15544 2846 2544 5534 5364 7622 6624 7956 9206 4962 7466 5912 6328 5512 5488 5602 4186 2810 2402 6542 6114 4912 5800 5188 3420 7872 8342 7666 7752 11470 9024 4860 4138 10532 9152 9758 11110 4760 4302 6158 4992 1800 1740 2752 4660 5866 5950 7902 8606 42340 31158 8612 8360 5842 8136 9606 13418 11698 9760 7446 5764 7406 7456 9650 8286 8590 11840 12280 11488 6500 6494 15886 8674 4730 3926 3754 3444 19628 19712 6622 5660 4140 4176 8882 10258 8224 11394 8542 7924 4964 5008 5632 5142 3824 6356 8382 8528 8646 8218 6664 5998 7266 5046 4582 6466 8782 7468 5948 8276 5384 5096 16458 15586 11420 8480 5212 4788 5416 5514 5388 5486 6686 5626 5160 5112 4872 5562 5048 3464 Medroxyprogesterone 11432 9806 2186 1878 27532 21600 14830 14328 2930 2634 26912 17786 9880 8850 10116 10280 13840 9698 8458 9304 12202 8840 61384 23706 13240 10898 15704 12390 17012 11980 3606 3606 30388 20974 7998 7198 10736 10334 44452 25518 53094 30290 16852 11162 49042 30200 9446 8520 65242 25960 10692 9034 137210 84052 18906 55952 4580 4026 37204 29658 5410 7160 13956 10306 51504 32420 57204 12696 34472 15910 31068 23932 19746 8758 10466 8174 29000 18618 16038 13880 32914 17988 2978 3332 8634 10456 29038 41364 5464 4702 14326 12666 17688 15450 11118 8178 47668 29502 34942 24976 15332 15736 121116 56174 17756 19226 37406 24638 26154 15128 23152 13222 21088 14110 15984 8184 13088 9306 24998 19266 22024 10544 6128 6798 33194 15748 43588 18862 47426 17918 71002 52006 14140 12994 7468 3702 12248 16066 9302 5644 16510 7688 2778 2898 5020 7280 27228 15660 Metoprolol 1274 1366 4746 4026 1546 1168 1694 2380 1602 2318 1102 1014 1928 2214 1576 1372 1590 2036 1432 2056 956 1632 1336 1808 1156 1104 1158 1050 1406 956 1374 1748 1376 2058 1798 1636 1300 1264 1920 2008 0 1398 954 1440 1178 1050 1568 1060 1558 1102 1214 1252 988 1016 930 1154 1134 772 1346 1242 1514 1592 1776 1498 898 778 1020 1208 1036 666 2718 1902 1448 1778 2298 2814 942 804 1762 1392 1694 1482 1090 1110 1098 866 840 914 1218 1024 860 986 838 864 1860 1576 1504 1222 1476 1250 2432 2518 916 1230 1800 2134 1564 1406 2754 3110 1634 1668 1696 1894 1730 1166 612 614 1308 1262 944 1120 1434 1672 1462 1328 1312 1134 972 1008 1630 1032 1266 1278 1334 1228 0 2358 2150 1652 1278 1118 1882 1204 1280 1500 2198 2266 N,N-Dimethylformamide 406 418 3262 2850 1524 924 778 620 1406 956 478 270 726 654 722 888 662 642 2092 2048 426 584 830 1200 3682 3862 7800 8226 468 574 1500 220 556 498 310 310 1248 1118 1398 1604 842 710 324 626 2840 3362 9844 10458 2224 2140 1066 1018 2272 2340 4850 6520 3760 3478 396 472 0 302 474 258 1596 1040 1320 1246 3440 3128 1038 1106 2524 2618 4674 5350 4300 4320 2394 2734 3660 2680 1866 1974 4452 3310 3566 3228 814 662 10594 12052 1392 1490 638 394 7624 7738 842 848 614 442 8320 41686 2202 2086 6578 5426 1658 1842 1312 1228 2190 1374 2622 2134 6028 5540 4706 3252 1486 1692 1566 796 3134 2834 682 1070 1150 854 7618 7624 4450 4234 1274 1500 1260 1320 940 648 3180 2894 1464 1572 3684 3736 2212 2312 N-Formyl-L-methionine 1900 1714 2708 2270 2120 1592 1880 1716 1626 1568 1330 1320 1284 1678 1708 1932 1828 2004 2650 1932 1400 1304 2156 1542 2044 1794 1920 2236 1466 1484 2256 2746 1460 1544 1474 1866 1900 1364 1798 1856 1542 1506 2252 1302 1958 1834 2398 2624 2376 2030 1828 1502 1746 1672 1702 1926 1030 908 2242 1786 1290 1090 1366 1624 1864 1706 2506 2456 3130 2926 1490 2298 1500 1224 1630 2112 2630 2362 1366 1644 1718 1830 1532 1524 1452 2154 2136 2402 1378 1750 1936 2068 1526 1648 1654 1358 2776 2580 2204 1578 1216 1484 2730 2436 1694 1752 2140 1808 1784 1252 1842 1774 1156 988 1500 2232 2354 2452 1798 1368 1110 1406 1202 942 1948 2174 1798 1354 2524 2006 2204 2166 1764 1692 1894 1966 1618 1814 1326 1986 1424 1446 1412 1166 1898 1666 1146 1198 o-Tyrosine 1598 1472 2350 3052 1494 1912 3514 1672 1040 1114 1374 1660 2786 2040 1854 1844 1626 2100 1422 1172 2016 1936 2524 2360 1728 1880 2740 3106 1074 1000 980 720 808 1012 596 588 2888 2490 4096 4742 1626 1748 1564 1012 2498 3510 1342 1274 2098 1526 850 880 5014 4878 2628 2586 1574 1700 1498 1860 476 426 1644 2902 3170 2712 910 938 2566 2558 1864 1540 1834 1752 1886 1706 2216 1904 2612 2086 3400 2522 1226 1390 2030 1736 2454 2446 1090 1266 1676 2062 1860 2000 1290 778 2636 2338 764 0 2802 2814 1700 1578 1690 2160 828 1150 1614 1766 1788 1756 2282 1946 2684 2358 2246 2226 2970 2964 774 630 3364 3134 2334 2238 1180 1366 2064 2070 3300 3084 3910 4276 1296 1202 1842 2676 11952 0 2840 3046 1032 1026 1962 2696 2464 2130 p-Aminobenzoic acid 674 1156 1538 1868 1652 1414 2326 2168 2438 1226 1500 1704 1116 1296 1444 1120 1836 1792 1368 1362 1886 1626 1878 1858 2214 2022 3050 3432 1560 1316 1306 1238 1388 1216 1334 1904 1496 1600 2292 2666 1984 1436 892 932 1822 1582 1996 1752 2398 1910 1096 952 2696 3158 1990 2896 1738 1554 1842 1684 496 566 1204 1020 1446 1592 1912 2184 1984 2206 1952 2052 2070 1794 2338 2410 1718 1940 1734 1234 1968 2030 1268 1210 2216 2568 2134 2156 1640 1712 1688 1404 988 1032 1028 942 2858 2696 1560 1602 1690 1372 2544 2006 2510 2456 1526 1210 828 922 1884 1736 1522 1118 1772 1540 2016 1978 3226 2374 1250 1306 1954 1594 1764 1690 1874 2238 1896 1992 2848 2700 2152 1978 3020 3298 1590 2136 2634 2552 2006 1858 1220 1126 1758 1642 1506 1274 Pantothenic acid 670 484 878 568 654 982 1310 1054 724 552 616 1068 756 750 754 664 1270 1624 1126 1040 962 828 986 730 1288 1638 1542 1308 854 918 1348 1324 1088 1042 694 1350 480 482 740 978 1232 1360 472 594 1206 1836 1276 984 2142 1662 806 652 2828 3324 2078 2256 1128 1106 824 1112 570 492 824 858 872 1100 968 1342 2836 2628 1580 1820 1514 1418 3154 2996 1732 1442 1142 1178 1894 2348 2498 1908 3378 3210 2182 2236 738 870 3102 2906 1060 734 1140 938 2020 2216 1206 1144 2360 1924 1268 1162 1906 1446 1702 1792 1370 1130 966 770 1642 1196 1348 1398 2202 1906 1780 1770 1670 1752 2076 1570 2238 2312 1630 1814 1300 1086 1420 1412 2226 2440 4608 3950 1284 1702 824 1828 1202 1566 768 942 1054 1052 1160 1082 Phenol 1096 1140 1680 1856 1368 1284 1134 0 0 1690 1206 816 0 1384 1182 1350 1664 1772 1728 1636 1002 1270 1454 1822 1978 1702 1684 1268 0 1310 0 0 0 1128 1320 0 1188 0 0 0 1218 1698 912 1038 1918 1654 1804 1766 1946 2294 996 860 1920 1944 2106 1708 0 0 1106 0 930 658 0 1242 1908 1560 1838 1240 2866 4304 1900 1788 1396 1742 1862 1808 2122 1804 1670 1592 0 0 1828 0 0 0 2448 2224 1056 1442 2066 2100 1192 1398 1052 1096 3612 3370 1448 1236 1198 1472 2122 1834 2108 1938 1612 1148 1072 1328 1452 1378 1372 1408 1900 0 0 1898 1440 2050 1462 1160 1386 1468 1852 1666 1146 1556 1702 1350 2604 2854 2022 2034 970 742 2032 1554 1314 0 1752 1448 1174 1034 1310 1208 1694 1378 Phenylacetaldehyde 2096 2006 2582 2810 2480 2546 2210 1706 1930 1324 1988 2138 1664 1798 1742 1792 2170 1996 2426 2002 1856 1234 1458 1282 1682 1326 1480 1822 1442 1468 1456 1382 1568 1354 1308 1540 1572 1536 698 1298 674 722 610 844 522 538 578 548 0 0 0 460 0 578 494 476 476 478 2256 1910 1850 1930 1608 1934 1340 1450 1400 1506 622 540 0 0 548 516 626 0 422 614 424 648 494 462 576 410 0 640 542 536 456 476 448 596 0 518 602 544 0 546 0 1018 718 522 554 384 492 638 520 582 506 0 0 448 0 424 0 362 368 572 492 646 424 540 600 0 910 608 0 502 0 446 0 0 558 636 722 542 496 406 0 308 544 602 456 0 556 0 524 548 Pyridoxamine 1360 1194 1972 1624 1242 1078 1656 1544 1572 1332 1020 826 1440 1116 1320 1392 1358 1454 2526 2082 1050 1124 1292 1512 1578 1630 1454 1876 1492 1156 2030 1372 1338 1060 1242 958 1034 1524 1916 1442 1070 888 1778 890 1582 1708 3000 1948 2530 2272 1230 1236 1150 1070 1556 1890 1206 824 658 872 754 1168 1774 1194 1336 1494 2038 2758 4942 4342 1534 1954 1800 1432 2080 2000 1806 1678 830 0 1440 1366 1172 942 1642 2092 2160 1532 882 836 1426 2066 1030 1392 954 1188 4048 3528 1500 1512 1012 1650 2624 2372 1766 1458 2230 2180 1712 1572 1274 1334 1554 994 1960 1578 1870 2370 1430 1304 1238 1380 1524 908 1384 1806 1522 1472 1408 1662 1844 2588 2056 1884 1478 1418 1170 1568 1506 1130 1004 1532 1302 1396 1498 1140 1206 1330 Pyrrolidonecarboxylic acid 3738 3472 804 862 2434 2250 2622 3112 2674 2532 1248 1048 2120 1968 962 1190 1204 1298 680 934 3180 3468 1384 1306 4484 4286 472 846 1820 1974 2848 3096 5168 4326 1280 1240 1236 1264 920 1394 5920 5752 3238 3752 1820 1810 416 502 3300 2508 5802 5670 1266 964 542 598 1512 1192 760 1452 2358 1992 2550 2402 1078 1164 3916 3524 1466 1082 538 406 570 618 4014 4366 1194 1352 562 428 732 664 428 540 3916 4156 538 458 7404 7414 1530 1706 2104 1454 1396 1910 2278 2624 7514 6942 2954 3470 5308 5720 744 556 2746 2966 3084 3398 3114 2602 656 630 1586 1444 992 426 2650 2742 6826 5384 2184 3408 5174 4648 872 530 462 534 4510 4010 2074 2792 42798 39896 1614 1484 1616 1534 6506 5566 1676 1474 4400 5198 3404 2878 Ribothymidine 826 532 1078 846 532 424 0 0 0 786 438 254 326 484 376 376 688 368 866 1030 172 0 934 1002 2960 2568 1978 404 0 874 0 0 0 1048 730 274 0 0 0 0 0 0 352 366 1172 1052 1734 1932 1324 984 270 254 854 834 1280 1440 0 0 602 0 286 492 0 0 530 620 1104 1010 9632 8856 936 780 600 674 1128 1026 1614 1268 366 626 920 644 1322 0 0 0 2116 2196 714 594 1742 1640 454 236 514 490 10380 9922 1218 1340 526 560 1420 1408 1102 874 1432 1158 558 464 676 650 0 418 1330 0 362 1386 616 598 588 638 290 0 1448 1200 658 604 0 602 1378 1348 654 630 474 402 704 948 494 720 278 368 352 604 0 0 488 330 Sphinganine 22990 23968 8468 7876 21096 19566 8328 7904 2276 1958 51920 39746 27284 29514 31190 27920 15562 10004 13614 7928 23126 12054 49694 16634 43242 29456 9178 6478 15044 7916 4620 3892 21844 11800 43178 31234 11456 10580 36292 19306 46850 23230 28248 13854 19928 11078 15852 14792 28418 8154 28854 13504 59324 32258 7214 25180 9910 8260 19066 12316 9228 8432 45492 20004 22752 12008 33678 4780 25532 8676 45502 31446 69990 35916 15932 13544 23260 24890 65494 30318 49914 32726 3144 4062 5990 10332 26296 35042 8798 5946 12820 11980 15618 7814 19408 12336 7454 4962 22034 15340 18304 19106 38380 15502 8652 7280 66586 30692 8540 2740 11660 4532 17092 9524 15806 7746 11064 8516 12400 6016 33006 22032 3638 4474 15082 7528 21312 8994 53882 22722 26902 14982 28730 25164 31240 12284 7142 6886 11728 4936 34344 15962 7202 6974 12092 13592 26350 16820 Theobromine 5848 5604 3002 2964 1124 996 7508 7072 452 446 1194 1224 6794 6500 1056 1130 21760 20300 6428 5978 23116 22360 2372 1730 10202 7288 7200 7432 1594 1816 1752 1886 46560 40506 3790 4208 1188 926 1136 1188 46656 37608 2038 2292 6602 5708 6162 7382 8688 8380 8506 8084 27898 26416 3308 3536 1178 768 4722 5460 2062 1628 10168 12002 5526 5380 2546 2342 4980 5102 5470 4448 4756 4172 5920 7166 6590 7498 1884 1184 7680 6592 3560 3328 2962 3152 4502 3512 3308 3602 2214 2362 5146 5434 2332 2182 4168 4026 10148 10412 8526 9592 3050 3526 10942 10722 4754 5194 2564 2568 8020 6682 5222 6140 2512 2308 3422 2480 3296 2904 2044 2022 4596 4328 11824 10808 4690 4458 11688 10248 4092 3518 6056 6260 3090 3306 2738 3466 5112 4602 3972 4000 5068 5054 3428 3780 544 646 Trimethylamine 66110 84408 17336 19632 42460 39132 18444 15374 13836 11308 41520 40746 13930 14944 37032 36084 64254 57956 24366 22020 26236 27968 14194 11826 29700 33654 135836 142978 12882 13234 22578 27464 79894 92872 12068 13994 7946 7382 17402 11536 37194 33798 43932 40812 14756 18688 30628 20542 33378 28674 32786 27506 35424 40620 10368 14148 16514 13038 77200 70304 12116 10198 1886 4036 128788 109538 23338 21002 76312 78884 22910 22456 41446 36938 53806 54852 0 20934 32772 26396 143154 117010 48048 49322 52182 50068 84702 82160 25702 26776 82734 64730 13702 13954 27454 28396 78488 79410 44582 48206 33316 32616 23810 25546 54116 55448 15990 14066 39690 33474 28172 22684 28846 35254 24784 22902 28428 31136 60634 52960 19340 15544 44146 42416 8744 7868 85186 88100 70356 75264 69710 53244 56162 48690 6388 6940 34982 38646 36018 25416 14594 11624 12108 12112 12988 10696 18846 16782 Uracil 884 858 902 838 1440 1108 0 0 0 852 1100 1322 716 936 706 918 782 1046 712 746 914 742 1244 1156 1118 1124 1064 1008 0 1006 0 0 94 1536 1412 0 594 0 0 0 1152 1516 898 730 786 840 978 1198 1244 908 688 986 1610 1164 1822 1416 0 0 1016 0 682 526 0 954 1216 1668 1324 1284 972 1264 1666 1756 1242 880 808 638 1218 1166 1054 1074 0 524 1574 0 0 0 996 980 634 626 1212 1124 848 626 736 902 1072 764 1340 962 832 794 786 680 1192 962 910 696 884 784 866 930 572 588 720 512 842 620 778 964 1180 808 834 1000 1372 1160 1212 912 1192 1088 1092 1100 1278 1304 994 974 854 846 660 662 588 720 444 550 618 392 722 864 Urea 3286 4432 2836 2376 2440 2774 3230 2400 2856 2342 2626 2100 2746 2694 2154 2696 2514 2208 2146 2372 2704 2314 3644 2326 2906 1914 1984 1800 2450 2642 2428 1790 1992 2298 2422 2700 1822 1860 1900 1938 1904 1970 1772 2166 2090 1910 1708 1564 1908 2220 1758 2050 1688 2008 1898 1862 2338 1556 2602 2586 2424 2256 3170 2400 2578 2986 3104 2338 1894 1664 2150 1750 1892 1840 2290 2062 1738 2160 2066 2084 2264 2066 2014 1846 2058 1670 2148 1650 1786 1510 1896 2014 2380 1808 1774 1932 1874 1918 1892 2216 1630 1586 2080 1942 1702 2402 2100 1976 1880 2024 1640 2234 2030 2190 1958 1678 1834 1846 1980 2216 2080 2142 1880 2038 2302 1658 2606 1758 2356 1668 1892 2840 1628 2024 1680 1582 2204 1856 2032 1690 2100 2086 1930 1536 1906 1684 1964 2082 Uric acid 59614 68030 41798 45684 60596 58256 75662 0 1614 12358 54782 53066 53580 51558 33780 32836 43998 53278 51604 48526 58036 57014 59142 69036 29310 35790 64782 81962 106310 57842 94614 82032 52754 35530 49954 79876 54264 0 134636 2002 61324 74124 33430 37130 51564 54634 276 0 53218 39544 37202 34850 11454 15298 11348 13260 31288 8038 32744 63654 4396 4616 98762 55536 47958 49094 50030 51482 51640 36240 41656 37696 0 0 3238 3420 0 0 22234 21290 67818 66766 55246 3352 4508 3312 35726 49304 15292 12440 41904 32760 25032 39942 5334 6846 26398 30814 2996 2254 30008 21638 29560 34584 0 300 0 0 0 0 2564 3276 930 1010 36100 63454 11030 8538 284 0 4184 2878 20006 14156 58376 62160 10136 11218 52224 57600 53340 49830 28484 30328 70824 67628 11194 9570 7430 7180 22314 20172 34814 37072 34656 31442 32562 29054 Uridine 2128 2250 4912 5704 3160 4050 5362 4070 552 4296 1328 1014 2552 2202 3982 3868 4448 4782 5266 6420 1718 1690 3618 3452 5084 4284 5054 5484 3440 4292 5538 5334 2392 2020 2612 3036 2794 2122 2556 3152 1844 1434 1842 1606 6118 5634 6782 7486 6386 6852 3644 5462 4750 5646 6354 6942 6632 5982 1810 1392 870 1054 1298 2050 3690 4306 4354 4248 7846 6886 5376 6148 5940 5214 6290 5412 4558 5270 3772 5052 5902 4506 4916 5898 6642 5716 5188 6378 4424 5020 7140 6584 4414 4166 2612 3558 10080 10178 2532 2324 3166 3430 8366 6424 5566 4792 5030 4560 4620 4542 3076 2858 4380 4296 5550 4996 5714 5912 5014 5458 3926 3610 4472 4590 4770 5328 3064 3070 3492 3956 7146 6684 4634 3724 3220 3482 5302 5656 3510 3162 4908 4076 3542 3336 4314 3694 3320 4178 Cortisol 6000 5734 2774 2672 5592 5586 12352 9934 10538 8552 2790 3118 6476 6076 2880 2508 12336 9326 12216 12122 7200 7270 7000 7892 8178 7450 8916 7536 6596 6162 15952 14490 8950 8316 6690 6264 3502 3240 7900 6290 6394 8196 3538 3524 5286 5426 3582 3358 6504 7376 9062 8470 9816 9860 7616 8348 13886 14156 2458 2396 2360 2468 5396 7142 4426 5006 5536 5804 6950 7880 10884 9558 7144 7418 5486 5104 6410 5202 6010 6332 4840 4120 5712 4620 12062 12866 6754 7982 6370 5574 4100 4994 4300 5822 3246 2836 6438 7280 5966 4780 7802 8152 488 0 2434 2238 6974 6260 696 672 4174 4390 7160 8102 3528 3062 3028 2908 5774 6908 5554 5964 9450 8746 5710 6710 8808 9554 5764 5650 6098 5838 3756 3348 7674 7090 5290 5262 6292 5820 4940 4792 4142 4242 3718 4392 7564 6078 Hyodeoxycholic acid 12220 9114 10446 12696 11024 9048 8346 8530 8968 9414 9294 5998 6106 6456 7954 6856 6332 8046 5734 6926 8606 7560 4074 5060 4552 7226 3736 4884 3778 5140 4446 4468 5508 5816 5436 5074 6054 6584 6808 7002 6502 6478 7976 6140 5544 6160 8876 8010 7628 7538 9452 9040 4730 5574 8292 6412 7744 7416 6706 7732 7376 5516 7162 6476 7666 8462 6484 4612 7590 7884 6122 6424 5618 7226 3030 2900 5924 5062 6312 6924 7544 8560 7468 7818 8598 7374 8106 8574 9274 10512 8226 6940 7200 6880 8738 8012 6772 7690 8716 8974 6384 6762 7528 6232 4668 5170 6936 7638 6984 5828 6004 5734 6426 8764 9362 7918 7500 8672 9388 8668 9720 7810 9410 8710 7368 7774 6986 7522 8736 6864 6056 8186 6830 6852 6350 6872 6522 7352 5798 5812 7482 8920 9978 7916 9800 9430 9274 8464 Nutriacholic acid 50014 37008 35010 42096 41820 34990 32498 28326 36740 33760 31318 19612 25524 22838 25050 25334 30144 26518 22258 25174 28574 32158 18394 20364 21386 20242 15590 12436 12156 12888 9750 10550 15252 16296 16922 14914 22086 21222 21594 24224 22632 21960 23972 26228 19388 23500 30360 22316 25610 26304 29630 21730 19220 21018 27358 27090 31576 26320 22046 29034 21582 21364 25288 23992 36214 26324 16172 17688 26184 27012 23082 23214 20752 22672 9446 8526 19400 17962 23030 28018 25162 30412 23044 28896 25862 25338 32450 31268 35184 30080 34638 31680 28298 27290 29868 26836 206720 168624 27652 23574 23484 24248 37814 22238 19786 18412 21410 19342 21290 17994 19084 16856 24998 26882 34070 29414 35012 36072 34000 33844 34268 34292 38268 34058 21234 25880 26600 27386 28764 26150 22484 21850 18306 19370 18118 23764 21642 26936 21516 14632 24902 28068 33746 29574 35010 33798 43064 33106 PC(18:1(9Z)/18:1(9Z)) 10282 5008 5822 10376 13914 12884 8266 4180 0 1894 2260 7122 42794 33682 27656 22568 29972 39818 48888 49906 39824 29034 21486 17956 17100 20820 21920 25544 28302 32646 63620 79994 90464 73018 77148 66566 58068 64490 46280 43024 29612 31818 36098 36260 34822 27014 20890 17490 27494 21490 30950 31280 20130 18196 16850 21122 21570 26518 3780 0 37656 44972 46942 45264 22390 24060 18074 24094 31634 37956 28014 27286 58220 53954 38176 37114 71936 60204 43342 31910 22146 24450 22774 21116 17286 20802 21942 18826 13802 15818 15052 19398 20244 33656 30702 33450 28708 35680 25724 27428 24294 23886 37052 32322 17138 17082 40522 39662 90786 95400 109566 99392 24358 17974 8882 11954 10244 11730 26502 29298 27990 27108 20624 18502 20848 23986 20562 19140 18352 22802 30702 24500 31048 24144 23342 18480 56268 50536 14726 27032 30936 29258 34800 24764 25712 26240 23262 31684 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Molecular Formula RT [min] m/z meas. M meas. Ions (+)-(S)-Carvone C10H14O 15.46 151.11182 150.10454 [M+H]+ 1-Methyladenosine C11H15N5O4 5.14 282.11972 281.11244 [M+H]+ 2,3-Diaminopropionic acid C3H8N2O2 12.26 105.0698 104.06253 [M+H]+ 2,4-Diaminobutyric acid C4H10N2O2 13.26 119.08545 118.07817 [M+H]+ 2-Furoylglycine C7H7NO4 1.13 192.02442 169.03521 [M+Na]+, [M+H]+ 2-Hydroxy-3-methylbutyric acid C5H10O3 5.09 119.07248 118.06521 [M+H]+ 3-Methylindole C9H9N 5.93 132.08074 131.07346 [M+H]+ 4-Methoxyphenylacetic acid C9H10O3 9.9 167.07033 166.06305 [M+H]+ 5-Hydroxy-L-tryptophan C11H12N2O3 5.29 221.09206 220.08478 [M+H]+ 5-Methoxytryptophan C12H14N2O3 5.87 235.10783 234.10055 [M+H]+ 5-Methoxytryptophol C11H13NO2 9.65 192.10208 191.09481 [M+H]+ 5-Methylcytidine C10H15N3O5 0.95 280.09212 257.10302 [M+Na]+, [M+K]+ All-trans-retinoic acid C20H28O2 12.66 301.21622 300.20897 [M+H]+, [M-H2O+H]+ Alpha-ketoisovaleric acid C5H8O3 5.09 117.05718 116.0499 [M+H]+ Alpha-N-phenylacetyl-L-glutamine C13H16N2O4 6.99 287.10016 264.11049 [M+Na]+, [M+H]+ Aminocaproic acid C6H13NO2 6.07 132.1019 131.09462 [M+H]+ Androstenedione C19H26O2 12.31 287.20006 286.19279 [M+H]+ Asymmetric dimethylarginine C8H18N4O2 1.24 203.15042 202.14314 [M+H]+ Biotin C10H16N2O3S 4.84 245.09947 244.09219 [M+H]+ Caffeine C8H10N4O2 6.68 195.08776 194.08049 [M+H]+, [M+Na]+ Cyclohexanone C6H10O 15.35 99.08057 98.07329 [M+H]+ D-Arginine C6H14N4O2 1.05 175.11906 174.11178 [M+H]+ D-Limonene C10H16 14.92 137.13249 136.12521 [M+H]+ D-Lysine C6H14N2O2 1.05 147.11291 146.10563 [M+H]+ DL-2-aminooctanoic acid C8H17NO2 1.53 160.13332 159.12604 [M+H]+ DUMP C9H13N2O8P 1.89 309.04933 308.04205 [M+H]+ Epicatechin C15H14O6 9.07 291.08411 290.07683 [M+H]+ Epinephrine C9H13NO3 5.01 184.09695 183.08967 [M+H]+ Ethanolamine C2H7NO 14.41 62.06016 61.05288 [M+H]+ Glucosamine C6H13NO5 5.47 180.08805 179.08078 [M+H]+ Glycerophosphocholine C8H20NO6P 1.12 258.11007 257.10279 [M+H]+ Glycylproline C7H12N2O3 6.54 173.09222 172.08494 [M+H]+ Guanidine CH5N3 1.05 60.05571 59.04844 [M+H]+ Heptadecanoic acid C17H34O2 21.42 271.26334 270.25606 [M+H]+ Hippuric acid C9H9NO3 7.07 180.06568 179.0584 [M+H]+ Homocysteine C4H9NO2S 1.15 136.04815 135.04087 [M+H]+ Hypoxanthine C5H4N4O 2.33 137.0458 136.03852 [M+H]+ Indole C8H7N 5.92 118.06498 117.05893 [M+H]+, [M+Na]+ Indoleacrylic acid C11H9NO2 5.93 188.07059 187.06334 [M+H]+, [M-H2O+H]+ Isovalerylcarnitine C12H23NO4 6.24 246.17009 245.16281 [M+H]+ L-Acetylcarnitine C9H17NO4 1.77 204.12316 203.11588 [M+H]+ L-Aspartyl-L-phenylalanine C13H16N2O5 5.93 281.11327 280.10601 [M+H]+, [M-H2O+H]+ L-Carnitine C7H15NO3 1.13 162.11257 161.1053 [M+H]+ L-Fucose C6H12O5 8.24 165.07576 164.06848 [M+H]+ L-Glutamic acid C5H9NO4 1.63 148.06046 147.05319 [M+H]+ L-Glutamine C5H10N2O3 6.33 147.07648 146.0692 [M+H]+ L-Kynurenine C10H12N2O3 5.05 209.09219 208.08491 [M+H]+ L-Leucine C6H13NO2 2.72 132.1019 131.09463 [M+H]+ L-Methionine C5H11NO2S 6.21 150.05832 149.05104 [M+H]+ L-Norleucine C6H13NO2 7.14 132.10191 131.09463 [M+H]+ L-Phenylalanine C9H11NO2 5.1 166.08631 165.07905 [M+H]+, [M+Na]+ L-Proline C5H9NO2 2.15 116.07053 115.06325 [M+H]+ L-Serine C3H7NO3 5.88 106.04986 105.04258 [M+H]+ L-Tryptophan C11H12N2O2 5.93 205.09721 204.08993 [M+H]+ L-Tyrosine C9H11NO3 3.01 182.08125 181.07398 [M+H]+, [M+Na]+ L-Valine C5H11NO2 1.55 118.08621 117.079 [M+H]+, [M+Na]+ Levoglucosan C6H10O5 1.2 163.06012 162.0528 [M+H]+, [M-H2O+H]+ m-Coumaric acid C9H8O3 3.03 165.05469 164.04741 [M+H]+ m-Cresol C7H8O 5.09 91.05424 108.05872 [M-H2O+H]+, [M+Na]+ Medroxyprogesterone C22H32O3 15.7 345.23987 344.23259 [M+H]+ Metoprolol C15H25NO3 6.55 268.19085 267.18357 [M+H]+ N,N-Dimethylformamide C3H7NO 5.77 74.0602 73.05292 [M+H]+ N-Formyl-L-methionine C6H11NO3S 1.05 178.05929 177.05201 [M+H]+ o-Tyrosine C9H11NO3 5.38 182.08112 181.07385 [M+H]+ p-Aminobenzoic acid C7H7NO2 1.18 160.0346 137.04544 [M+Na]+, [M+H]+ Pantothenic acid C9H17NO5 5.49 242.10004 219.11083 [M+Na]+, [M+H]+ Phenol C6H6O 3.03 95.04913 94.04185 [M+H]+ Phenylacetaldehyde C8H8O 12.25 121.06476 120.05748 [M+H]+ Pyridoxamine C8H12N2O2 1.05 169.09487 168.08759 [M+H]+ Pyrrolidonecarboxylic acid C5H7NO3 6.97 130.04984 129.04256 [M+H]+ Ribothymidine C10H14N2O6 3.83 259.0925 258.08522 [M+H]+ Sphinganine C18H39NO2 11.04 302.30547 301.29821 [M+H]+, [M+Na]+ Theobromine C7H8N4O2 5.59 181.07208 180.06481 [M+H]+ Trimethylamine C3H9N 6.47 60.08086 59.07359 [M+H]+ Uracil C4H4N2O2 3.28 113.03448 112.02721 [M+H]+ Urea CH4N2O 21.61 61.03975 60.03247 [M+H]+ Uric acid C5H4N4O3 2.21 169.0352 168.02793 [M+H]+ Uridine C9H12N2O6 4.75 245.07689 244.06961 [M+H]+ Cortisol C21H30O5 9.62 363.21671 362.20953 [M+H]+, [M+Na]+ Hyodeoxycholic acid C24H40O4 20.08 393.29766 392.29038 [M+H]+ Nutriacholic acid C24H38O4 19.98 413.26634 390.27702 [M+Na]+, [M+H]+ PC(18:1(9Z)/18:1(9Z)) C44H84NO8P 21.11 786.60029 785.59227 [M+H]+, [M-H2O+H]+ METABOLITES_END #END