#METABOLOMICS WORKBENCH SIMR_Core_Facility_20250421_232559 DATATRACK_ID:5859 STUDY_ID:ST004105 ANALYSIS_ID:AN006807 PROJECT_ID:PR002580 VERSION 1 CREATED_ON August 11, 2025, 8:50 pm #PROJECT PR:PROJECT_TITLE Untargeted LC-MS/MS- Based Metabolomics Profiling of Colorectal Cancer Cell PR:PROJECT_TITLE Lines Reveals Potential Hypoxia-Associated Biomarkers PR:PROJECT_SUMMARY Colorectal cancer (CRC), a common cancer of the large intestine, is influenced PR:PROJECT_SUMMARY by metabolic reprogramming due to hypoxia. Novel biomarkers may be identified PR:PROJECT_SUMMARY through metabolomics. While many CRC studies have reported metabolomic PR:PROJECT_SUMMARY profiling, the metabolic profile of CRC in the context of oxygen content has yet PR:PROJECT_SUMMARY to be elucidated. Comprehending the metabolic alterations in cancer cells PR:PROJECT_SUMMARY transitioning from normoxia (NMX) to hypoxia (HPX) and anoxia (ANX) is essential PR:PROJECT_SUMMARY for the formulation of drugs that target particular metabolic pathways. Our PR:PROJECT_SUMMARY study aimed to find metabolic changes in the HCT-116 CRC cell line under ANX, PR:PROJECT_SUMMARY HPX, and NMX conditions, as well as to investigate novel biomarkers for CRC PR:PROJECT_SUMMARY utilizing liquid chromatography-mass spectrometry (LC-MS/MS) based metabolomics PR:PROJECT_SUMMARY approaches. Our findings showed significant changes in 77 metabolites in HCT-116 PR:PROJECT_SUMMARY CRC cells across ANX, HPX, and NMX conditions, with 34 metabolites significantly PR:PROJECT_SUMMARY disrupted in HPX compared to NMX, and 64 metabolites significantly changed in PR:PROJECT_SUMMARY HPX compared to ANX. Significant differences included glutathione, PR:PROJECT_SUMMARY gamma-glutamylcysteine, glycerophosphocholine, adenosine monophosphate, PR:PROJECT_SUMMARY 5'-methylthioadenosine, guanosine 5'-diphosphate, threonic acid, and PR:PROJECT_SUMMARY L-acetylcarnitine. Comprehending the metabolic changes in HPX, ANX, and NMX may PR:PROJECT_SUMMARY uncover new pathways that could be targeted for potential treatments. 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 LC-MS/MS- Based Metabolomics Profiling of Colorectal Cancer Cell ST:STUDY_TITLE Lines Reveals Potential Hypoxia-Associated Biomarkers ST:STUDY_TYPE LC/MS/MS ST:STUDY_SUMMARY Colorectal cancer (CRC), a common cancer of the large intestine, is influenced ST:STUDY_SUMMARY by metabolic reprogramming due to hypoxia. Novel biomarkers may be identified ST:STUDY_SUMMARY through metabolomics. While many CRC studies have reported metabolomic ST:STUDY_SUMMARY profiling, the metabolic profile of CRC in the context of oxygen content has yet ST:STUDY_SUMMARY to be elucidated. Comprehending the metabolic alterations in cancer cells ST:STUDY_SUMMARY transitioning from normoxia (NMX) to hypoxia (HPX) and anoxia (ANX) is essential ST:STUDY_SUMMARY for the formulation of drugs that target particular metabolic pathways. Our ST:STUDY_SUMMARY study aimed to find metabolic changes in the HCT-116 CRC cell line under ANX, ST:STUDY_SUMMARY HPX, and NMX conditions, as well as to investigate novel biomarkers for CRC ST:STUDY_SUMMARY utilizing liquid chromatography-mass spectrometry (LC-MS/MS) based metabolomics ST:STUDY_SUMMARY approaches. Our findings showed significant changes in 77 metabolites in HCT-116 ST:STUDY_SUMMARY CRC cells across ANX, HPX, and NMX conditions, with 34 metabolites significantly ST:STUDY_SUMMARY disrupted in HPX compared to NMX, and 64 metabolites significantly changed in ST:STUDY_SUMMARY HPX compared to ANX. Significant differences included glutathione, ST:STUDY_SUMMARY gamma-glutamylcysteine, glycerophosphocholine, adenosine monophosphate, ST:STUDY_SUMMARY 5'-methylthioadenosine, guanosine 5'-diphosphate, threonic acid, and ST:STUDY_SUMMARY L-acetylcarnitine. Comprehending the metabolic changes in HPX, ANX, and NMX may ST:STUDY_SUMMARY uncover new pathways that could be targeted for potential treatments. ST:INSTITUTE Sharjah Institute for Medical Research ST:LAST_NAME Facility ST:FIRST_NAME Core ST:ADDRESS M32, SIMR, College of Pharmacy, Health Sciences, University of Sharjah, Sharjah, ST:ADDRESS UAE, Sharjah, 000, United Arab Emirates ST:EMAIL tims-tof@sharjah.ac.ae ST:PHONE +971 6 5057656 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENDER Male and female #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 - Aq-H1-12108 Sample source:Hct-116 Colorectal cancer cells | Condition:Hypoxia RAW_FILE_NAME(Raw file name)=Aq-H1-12108.d SUBJECT_SAMPLE_FACTORS - Aq-H10-12128 Sample source:Hct-116 Colorectal cancer cells | Condition:Hypoxia RAW_FILE_NAME(Raw file name)=Aq-H10-12128.d SUBJECT_SAMPLE_FACTORS - Aq-H2-12109 Sample source:Hct-116 Colorectal cancer cells | Condition:Hypoxia RAW_FILE_NAME(Raw file name)=Aq-H2-12109.d SUBJECT_SAMPLE_FACTORS - Aq-H3-12110 Sample source:Hct-116 Colorectal cancer cells | Condition:Hypoxia RAW_FILE_NAME(Raw file name)=Aq-H3-12110.d SUBJECT_SAMPLE_FACTORS - Aq-H4-12111 Sample source:Hct-116 Colorectal cancer cells | Condition:Hypoxia RAW_FILE_NAME(Raw file name)=Aq-H4-12111.d SUBJECT_SAMPLE_FACTORS - Aq-H5-12112 Sample source:Hct-116 Colorectal cancer cells | Condition:Hypoxia RAW_FILE_NAME(Raw file name)=Aq-H5-12112.d SUBJECT_SAMPLE_FACTORS - Aq-H6-12124 Sample source:Hct-116 Colorectal cancer cells | Condition:Hypoxia RAW_FILE_NAME(Raw file name)=Aq-H6-12124.d SUBJECT_SAMPLE_FACTORS - Aq-H7-12125 Sample source:Hct-116 Colorectal cancer cells | Condition:Hypoxia RAW_FILE_NAME(Raw file name)=Aq-H7-12125.d SUBJECT_SAMPLE_FACTORS - Aq-H8-12126 Sample source:Hct-116 Colorectal cancer cells | Condition:Hypoxia RAW_FILE_NAME(Raw file name)=Aq-H8-12126.d SUBJECT_SAMPLE_FACTORS - Aq-H9-12127 Sample source:Hct-116 Colorectal cancer cells | Condition:Hypoxia RAW_FILE_NAME(Raw file name)=Aq-H9-12127.d SUBJECT_SAMPLE_FACTORS - Aq-N1-12102 Sample source:Hct-116 Colorectal cancer cells | Condition:Normoxia RAW_FILE_NAME(Raw file name)=Aq-N1-12102.d SUBJECT_SAMPLE_FACTORS - Aq-N10-12134 Sample source:Hct-116 Colorectal cancer cells | Condition:Normoxia RAW_FILE_NAME(Raw file name)=Aq-N10-12134.d SUBJECT_SAMPLE_FACTORS - Aq-N2-12103 Sample source:Hct-116 Colorectal cancer cells | Condition:Normoxia RAW_FILE_NAME(Raw file name)=Aq-N2-12103.d SUBJECT_SAMPLE_FACTORS - Aq-N3-12104 Sample source:Hct-116 Colorectal cancer cells | Condition:Normoxia RAW_FILE_NAME(Raw file name)=Aq-N3-12104.d SUBJECT_SAMPLE_FACTORS - Aq-N4-12105 Sample source:Hct-116 Colorectal cancer cells | Condition:Normoxia RAW_FILE_NAME(Raw file name)=Aq-N4-12105.d SUBJECT_SAMPLE_FACTORS - Aq-N5-12106 Sample source:Hct-116 Colorectal cancer cells | Condition:Normoxia RAW_FILE_NAME(Raw file name)=Aq-N5-12106.d SUBJECT_SAMPLE_FACTORS - Aq-N6-12130 Sample source:Hct-116 Colorectal cancer cells | Condition:Normoxia RAW_FILE_NAME(Raw file name)=Aq-N6-12130.d SUBJECT_SAMPLE_FACTORS - Aq-N7-12131 Sample source:Hct-116 Colorectal cancer cells | Condition:Normoxia RAW_FILE_NAME(Raw file name)=Aq-N7-12131.d SUBJECT_SAMPLE_FACTORS - Aq-N8-12132 Sample source:Hct-116 Colorectal cancer cells | Condition:Normoxia RAW_FILE_NAME(Raw file name)=Aq-N8-12132.d SUBJECT_SAMPLE_FACTORS - Aq-N9-12133 Sample source:Hct-116 Colorectal cancer cells | Condition:Normoxia RAW_FILE_NAME(Raw file name)=Aq-N9-12133.d SUBJECT_SAMPLE_FACTORS - Aq-O1-12113 Sample source:Hct-116 Colorectal cancer cells | Condition:Anoxia RAW_FILE_NAME(Raw file name)=Aq-O1-12113.d SUBJECT_SAMPLE_FACTORS - Aq-O10-12123 Sample source:Hct-116 Colorectal cancer cells | Condition:Anoxia RAW_FILE_NAME(Raw file name)=Aq-O10-12123.d SUBJECT_SAMPLE_FACTORS - Aq-O2-12114 Sample source:Hct-116 Colorectal cancer cells | Condition:Anoxia RAW_FILE_NAME(Raw file name)=Aq-O2-12114.d SUBJECT_SAMPLE_FACTORS - Aq-O3-12115 Sample source:Hct-116 Colorectal cancer cells | Condition:Anoxia RAW_FILE_NAME(Raw file name)=Aq-O3-12115.d SUBJECT_SAMPLE_FACTORS - Aq-O4-12116 Sample source:Hct-116 Colorectal cancer cells | Condition:Anoxia RAW_FILE_NAME(Raw file name)=Aq-O4-12116.d SUBJECT_SAMPLE_FACTORS - Aq-O5-12117 Sample source:Hct-116 Colorectal cancer cells | Condition:Anoxia RAW_FILE_NAME(Raw file name)=Aq-O5-12117.d SUBJECT_SAMPLE_FACTORS - Aq-O6-12119 Sample source:Hct-116 Colorectal cancer cells | Condition:Anoxia RAW_FILE_NAME(Raw file name)=Aq-O6-12119.d SUBJECT_SAMPLE_FACTORS - Aq-O7-12120 Sample source:Hct-116 Colorectal cancer cells | Condition:Anoxia RAW_FILE_NAME(Raw file name)=Aq-O7-12120.d SUBJECT_SAMPLE_FACTORS - Aq-O8-12121 Sample source:Hct-116 Colorectal cancer cells | Condition:Anoxia RAW_FILE_NAME(Raw file name)=Aq-O8-12121.d SUBJECT_SAMPLE_FACTORS - Aq-O9-12122 Sample source:Hct-116 Colorectal cancer cells | Condition:Anoxia RAW_FILE_NAME(Raw file name)=Aq-O9-12122.d SUBJECT_SAMPLE_FACTORS - Org-H1-12156 Sample source:Hct-116 Colorectal cancer cells | Condition:Hypoxia RAW_FILE_NAME(Raw file name)=Org-H1-12156.d SUBJECT_SAMPLE_FACTORS - Org-H10-12176 Sample source:Hct-116 Colorectal cancer cells | Condition:Hypoxia RAW_FILE_NAME(Raw file name)=Org-H10-12176.d SUBJECT_SAMPLE_FACTORS - Org-H2-12157 Sample source:Hct-116 Colorectal cancer cells | Condition:Hypoxia RAW_FILE_NAME(Raw file name)=Org-H2-12157.d SUBJECT_SAMPLE_FACTORS - Org-H3-12158 Sample source:Hct-116 Colorectal cancer cells | Condition:Hypoxia RAW_FILE_NAME(Raw file name)=Org-H3-12158.d SUBJECT_SAMPLE_FACTORS - Org-H4-12159 Sample source:Hct-116 Colorectal cancer cells | Condition:Hypoxia RAW_FILE_NAME(Raw file name)=Org-H4-12159.d SUBJECT_SAMPLE_FACTORS - Org-H5-12160 Sample source:Hct-116 Colorectal cancer cells | Condition:Hypoxia RAW_FILE_NAME(Raw file name)=Org-H5-12160.d SUBJECT_SAMPLE_FACTORS - Org-H6-12172 Sample source:Hct-116 Colorectal cancer cells | Condition:Hypoxia RAW_FILE_NAME(Raw file name)=Org-H6-12172.d SUBJECT_SAMPLE_FACTORS - Org-H7-12173 Sample source:Hct-116 Colorectal cancer cells | Condition:Hypoxia RAW_FILE_NAME(Raw file name)=Org-H7-12173.d SUBJECT_SAMPLE_FACTORS - Org-H8-12174 Sample source:Hct-116 Colorectal cancer cells | Condition:Hypoxia RAW_FILE_NAME(Raw file name)=Org-H8-12174.d SUBJECT_SAMPLE_FACTORS - Org-H9-12175 Sample source:Hct-116 Colorectal cancer cells | Condition:Hypoxia RAW_FILE_NAME(Raw file name)=Org-H9-12175.d SUBJECT_SAMPLE_FACTORS - Org-N1-12150 Sample source:Hct-116 Colorectal cancer cells | Condition:Normoxia RAW_FILE_NAME(Raw file name)=Org-N1-12150.d SUBJECT_SAMPLE_FACTORS - Org-N10-12182 Sample source:Hct-116 Colorectal cancer cells | Condition:Normoxia RAW_FILE_NAME(Raw file name)=Org-N10-12182.d SUBJECT_SAMPLE_FACTORS - Org-N2-12151 Sample source:Hct-116 Colorectal cancer cells | Condition:Normoxia RAW_FILE_NAME(Raw file name)=Org-N2-12151.d SUBJECT_SAMPLE_FACTORS - Org-N3-12152 Sample source:Hct-116 Colorectal cancer cells | Condition:Normoxia RAW_FILE_NAME(Raw file name)=Org-N3-12152.d SUBJECT_SAMPLE_FACTORS - Org-N4-12153 Sample source:Hct-116 Colorectal cancer cells | Condition:Normoxia RAW_FILE_NAME(Raw file name)=Org-N4-12153.d SUBJECT_SAMPLE_FACTORS - Org-N5-12154 Sample source:Hct-116 Colorectal cancer cells | Condition:Normoxia RAW_FILE_NAME(Raw file name)=Org-N5-12154.d SUBJECT_SAMPLE_FACTORS - Org-N6-12178 Sample source:Hct-116 Colorectal cancer cells | Condition:Normoxia RAW_FILE_NAME(Raw file name)=Org-N6-12178.d SUBJECT_SAMPLE_FACTORS - Org-N7-12179 Sample source:Hct-116 Colorectal cancer cells | Condition:Normoxia RAW_FILE_NAME(Raw file name)=Org-N7-12179.d SUBJECT_SAMPLE_FACTORS - Org-N8-12180 Sample source:Hct-116 Colorectal cancer cells | Condition:Normoxia RAW_FILE_NAME(Raw file name)=Org-N8-12180.d SUBJECT_SAMPLE_FACTORS - Org-N9-12181 Sample source:Hct-116 Colorectal cancer cells | Condition:Normoxia RAW_FILE_NAME(Raw file name)=Org-N9-12181.d SUBJECT_SAMPLE_FACTORS - Org-O1-12161 Sample source:Hct-116 Colorectal cancer cells | Condition:Anoxia RAW_FILE_NAME(Raw file name)=Org-O1-12161.d SUBJECT_SAMPLE_FACTORS - Org-O10-12171 Sample source:Hct-116 Colorectal cancer cells | Condition:Anoxia RAW_FILE_NAME(Raw file name)=Org-O10-12171.d SUBJECT_SAMPLE_FACTORS - Org-O2-12162 Sample source:Hct-116 Colorectal cancer cells | Condition:Anoxia RAW_FILE_NAME(Raw file name)=Org-O2-12162.d SUBJECT_SAMPLE_FACTORS - Org-O3-12163 Sample source:Hct-116 Colorectal cancer cells | Condition:Anoxia RAW_FILE_NAME(Raw file name)=Org-O3-12163.d SUBJECT_SAMPLE_FACTORS - Org-O4-12164 Sample source:Hct-116 Colorectal cancer cells | Condition:Anoxia RAW_FILE_NAME(Raw file name)=Org-O4-12164.d SUBJECT_SAMPLE_FACTORS - Org-O5-12165 Sample source:Hct-116 Colorectal cancer cells | Condition:Anoxia RAW_FILE_NAME(Raw file name)=Org-O5-12165.d SUBJECT_SAMPLE_FACTORS - Org-O6-12167 Sample source:Hct-116 Colorectal cancer cells | Condition:Anoxia RAW_FILE_NAME(Raw file name)=Org-O6-12167.d SUBJECT_SAMPLE_FACTORS - Org-O7-12168 Sample source:Hct-116 Colorectal cancer cells | Condition:Anoxia RAW_FILE_NAME(Raw file name)=Org-O7-12168.d SUBJECT_SAMPLE_FACTORS - Org-O8-12169 Sample source:Hct-116 Colorectal cancer cells | Condition:Anoxia RAW_FILE_NAME(Raw file name)=Org-O8-12169.d SUBJECT_SAMPLE_FACTORS - Org-O9-12170 Sample source:Hct-116 Colorectal cancer cells | Condition:Anoxia RAW_FILE_NAME(Raw file name)=Org-O9-12170.d #COLLECTION CO:COLLECTION_SUMMARY The human HCT-116 CRC cell line (ATCC; Rockville, USA) was cultivated in T-25 CO:COLLECTION_SUMMARY cm2 cell culture flasks (SPL LIFE SCIENCES, Korea) containing sterile RPMI-1640 CO:COLLECTION_SUMMARY w/L-Glutamine media (Euro Clone, Italy) supplemented with 10% heat-inactivated CO:COLLECTION_SUMMARY fetal bovine serum (FBS) (Gibco, USA) and 1% penicillin/streptomycin (Euro CO:COLLECTION_SUMMARY Clone, Italy) and kept at 37°C in a humidified 5% CO2 incubator (Biosan, USA). CO:SAMPLE_TYPE Colerectal cancer cells HCT-116 CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY HPX and ANX conditions were induced in a modular hypoxia chamber TR:TREATMENT_SUMMARY (Billups-Rothenburg, Inc., CA, USA). When the cell cultures reached 70% TR:TREATMENT_SUMMARY confluence, they were maintained under three different environments for 48 TR:TREATMENT_SUMMARY hours. For NMX, cells were maintained at 37°C in humidity with 5% CO2 TR:TREATMENT_SUMMARY incubator, equilibrated with atmospheric oxygen (21%). For HPX and ANX, cells TR:TREATMENT_SUMMARY were maintained at 37°C in a modular hypoxia chamber set at 2% and 0.1% O2, TR:TREATMENT_SUMMARY respectively, and placed in a humidified 5% CO2 incubator, balanced with 94% N2. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Sample Preparation and Metabolite Extraction 10 replicates of cell cultures were SP:SAMPLEPREP_SUMMARY seeded in cell culture-treated Petri dishes (100 × 20 mm) (Corning, USA) at a SP:SAMPLEPREP_SUMMARY cell density of 10⁶ cells/cm² in complete growth media. When cell cultures SP:SAMPLEPREP_SUMMARY reached 80–90% confluency, they were incubated for 48 h under ANX, HPX, or NMX SP:SAMPLEPREP_SUMMARY conditions. Upon the end of the incubation time, the culture media were SP:SAMPLEPREP_SUMMARY discarded, and the cells were subjected to a single wash with PBS prewarmed to SP:SAMPLEPREP_SUMMARY 37°C with the washing step completed within one minute. Immediately after PBS SP:SAMPLEPREP_SUMMARY wash, 0.5 mL of precooled (~ -48°C) absolute methanol (Fisher Scientific, USA) SP:SAMPLEPREP_SUMMARY was added to cells, and metabolites were extracted using biphasic liquid-liquid SP:SAMPLEPREP_SUMMARY extraction approach as previously reported [23]. The lower organic phase SP:SAMPLEPREP_SUMMARY contains non-polar metabolites and lipids, while the upper aqueous phase retains SP:SAMPLEPREP_SUMMARY moderately to highly polar metabolites. Metabolite Profiling by SP:SAMPLEPREP_SUMMARY UHPLC-ESI-QTOF-MS Dried samples were reconstituted in 200 µL of 0.1% formic SP:SAMPLEPREP_SUMMARY acid (FA) (Fisher Scientific, USA), mixed for 2 minutes, and then passed through SP:SAMPLEPREP_SUMMARY a hydrophilic nylon syringe filter with a pore diameter of 0.45 µm [24]. SP:SAMPLEPREP_SUMMARY Metabolite profiling was carried out utilizing an advanced SP:SAMPLEPREP_SUMMARY ultra-high-performance liquid chromatography (UHPLC) system (Bruker Daltonik SP:SAMPLEPREP_SUMMARY GmbH, Bremen, Germany) connected with a quadrupole time-of-flight mass SP:SAMPLEPREP_SUMMARY spectrometer (QTOF) as described previously [25]. References: [23] R.M. Nimer, SP:SAMPLEPREP_SUMMARY H.A. Nazazleh, B.A. Al-Husein, S. Abdelrazig, L. Elsalem, L.A. Dahabiyeh, SP:SAMPLEPREP_SUMMARY LC-MS/MS-based proteomics and metabolomics of HCT-116 colorectal cancer cells: A SP:SAMPLEPREP_SUMMARY potential anticancer activity of atorvastatin, Pharmacia 72 (2025). Doi: SP:SAMPLEPREP_SUMMARY 10.3897/pharmacia.72.e138515. [24] L.A. Dahabiyeh, F. Hudaib, W. Hourani, W. SP:SAMPLEPREP_SUMMARY Darwish, B. Abu-Irmaileh, P.K. Deb, K.N. Venugopala, V. Mohanlall, S. SP:SAMPLEPREP_SUMMARY Chandrashekharappa, R. Abu-Dahab, Mass spectrometry-based metabolomics approach SP:SAMPLEPREP_SUMMARY and in vitro assays revealed promising role of 2, 3-dihydroquinazolin-4 (1H)-one SP:SAMPLEPREP_SUMMARY derivatives against colorectal cancer cell lines, European Journal of SP:SAMPLEPREP_SUMMARY Pharmaceutical Sciences 182 (2023) 106378. SP:SAMPLEPREP_SUMMARY https://doi.org/10.1016/j.ejps.2023.106378 [25] L.A. Dahabiyeh, W. Hourani, W. SP:SAMPLEPREP_SUMMARY Darwish, F. Hudaib, B. Abu-Irmaileh, P.K. Deb, K.N. Venugopala, V. Mohanlall, R. SP:SAMPLEPREP_SUMMARY Abu-Dahab, M.H. Semreen, Molecular and metabolic alterations of 2, SP:SAMPLEPREP_SUMMARY 3-dihydroquinazolin-4 (1 H)-one derivatives in prostate cancer cell lines, SP:SAMPLEPREP_SUMMARY Scientific Reports 12(1) (2022) 21599. SP:SAMPLEPREP_SUMMARY https://doi.org/10.1038/s41598-022-26148-4 #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Samples were chromatographically separated by inline reversed-phase CH:CHROMATOGRAPHY_SUMMARY chromatography using the Elute HPG 1300 pumps and Elute Autosampler (Bruker, CH:CHROMATOGRAPHY_SUMMARY Darmstadt, Germany) with solvent A 0.1% FA in HPLC grade water and solvent B CH:CHROMATOGRAPHY_SUMMARY 0.1% FA in ACN. A Hamilton Intensity Solo 2 C18 column (100 mm x 2.1 mm, 1.8µm CH:CHROMATOGRAPHY_SUMMARY beads) was maintained at 35°C. For metabolomics, 10 µL was injected twice for CH:CHROMATOGRAPHY_SUMMARY each sample and eluted using a 30-minute gradient as follows: 1% ACN was held CH:CHROMATOGRAPHY_SUMMARY for 2 minutes, ramping to 99% ACN over 15 minutes, held at 99% ACN for 3 minutes CH:CHROMATOGRAPHY_SUMMARY before re-equilibrating to 1% ACN for 10 minutes. Flow rates were 250 µL/min CH:CHROMATOGRAPHY_SUMMARY for elution and 350 µL/min for re-equilibration. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Bruker Elute CH:COLUMN_NAME Hamilton Intensity Solo 2 C18 (100 x 2.1 mm, 1.8 µm) CH:SOLVENT_A 100% water; 0.1% formic acid CH:SOLVENT_B 100% acetonitrile; 0.1% formic acid CH:FLOW_GRADIENT 1% B was held for 2 minutes, ramping to 99% B over 15 minutes, held at 99% B for CH:FLOW_GRADIENT 3 minutes before re-equilibrating to 1% B for 10 minutes. CH:FLOW_RATE 250 µL/min CH:COLUMN_TEMPERATURE 35°C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Bruker timsTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS The MS analysis was performed using a TimsTOF (Bruker, Darmstadt, Germany) with MS:MS_COMMENTS Apollo II electrospray ionization (ESI) source. The drying gas was set to flow MS:MS_COMMENTS at 10 L/min and the drying temperature to 220°C and the nebulizer pressure to MS:MS_COMMENTS 2.2 bar. The capillary voltage was 4500 V and the end plate offset 500V. For MS:MS_COMMENTS metabolomics the scan range was 20-1300 m/z. The collision energy was set to 20 MS:MS_COMMENTS eV, the cycle time to 0.5 seconds with a relative minimum intensity threshold of MS:MS_COMMENTS 400 counts per thousand and target intensity of 20,000. Sodium formate was MS:MS_COMMENTS injected as an external calibrant in the first 0.3 minutes of each LC-MS/MS run. MS:MS_COMMENTS MetaboScape 4.0 software was used for metabolite processing and statistical MS:MS_COMMENTS analysis (Bruker Daltonics). The following parameters for molecular feature MS:MS_COMMENTS identification and "bucketing" were set in the T-ReX 2D/3D workflow: For peak MS:MS_COMMENTS detection, a minimum intensity threshold of 1,000 counts is required, as well as MS:MS_COMMENTS a minimum peak duration of 7 spectra, with feature quantification determine MS:MS_COMMENTS using peak area. The file masses were recalibrated based on the external MS:MS_COMMENTS calibrant injected between 0-0.3 min. Data Processing and Metabolite MS:MS_COMMENTS Identification: The acquired data were analyzed utilizing MetaboScape 4.0 MS:MS_COMMENTS software (Bruker Daltonics, Billerica, MA, USA) using the following parameters: MS:MS_COMMENTS an intensity threshold of 1000, a peak length spanning seven spectra, and a peak MS:MS_COMMENTS area for quantification. Mass spectra calibration was performed within the MS:MS_COMMENTS 0-0.3-minute interval. The auto-MS/MS scan adhered to the average method, with a MS:MS_COMMENTS retention duration span of 0.3 to 25 min and a mass range of 20 to 1300 m/z. MS:MS_COMMENTS Metabolites were identified by aligning the MS/MS spectra and retention time MS:MS_COMMENTS (RT) with human metabolome database (HMBD) 4.0, and precisely designed to meet MS:MS_COMMENTS the distinct requirements of the metabolomic community. The peak intensity of MS:MS_COMMENTS every metabolite was utilized to create the quantitative data matrix. To ensure MS:MS_COMMENTS comprehensive metabolic coverage, metabolites identified in both organic and MS:MS_COMMENTS aqueous phases were combined for data analysis. The metabolite datasets were MS:MS_COMMENTS transferred as CSV files and subsequently imported into MetaboAnalyst software MS:MS_COMMENTS (version 6.0; https://www.metaboanalyst.ca), McGill University, Montreal, MS:MS_COMMENTS Canada) [26]. For sample classification, the partial least squares discriminant MS:MS_COMMENTS analysis (PLS-DA) method in MetaboAnalyst was utilized to choose the most MS:MS_COMMENTS distinguishing characteristics within the studied conditions. This process aimed MS:MS_COMMENTS to reduce the rate of false positives. The corrections for multiple hypothesis MS:MS_COMMENTS testing were employed utilizing the false discovery rate (FDR) approach. The MS:MS_COMMENTS identification of significantly changed metabolites in the ANX and HPX groups, MS:MS_COMMENTS as opposed to the NMX condition, was performed using a two-tailed independent MS:MS_COMMENTS Student's t-test. This resulted in the formation of a volcano plot, graphically MS:MS_COMMENTS depicting the statistical significance and fold change (p<0.05, FC=2), MS:MS_COMMENTS emphasizing the dysregulation of cellular metabolites for each group. One-way MS:MS_COMMENTS analysis of variance (ANOVA) was utilized for an extensive comparison between MS:MS_COMMENTS ANX, HPX, and NMX conditions. The threshold for significance was set at p <0.05. MS:MS_COMMENTS Reference: [26] J. Xia, D.S. Wishart, Web-based inference of biological MS:MS_COMMENTS patterns, functions and pathways from metabolomic data using MetaboAnalyst, MS:MS_COMMENTS Nature protocols 6(6) (2011) 743-760. doi: 10.1038/nprot.2011.319. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS AU MS_METABOLITE_DATA_START Samples Aq-H1-12108 Aq-H10-12128 Aq-H2-12109 Aq-H3-12110 Aq-H4-12111 Aq-H5-12112 Aq-H6-12124 Aq-H7-12125 Aq-H8-12126 Aq-H9-12127 Aq-N1-12102 Aq-N10-12134 Aq-N2-12103 Aq-N3-12104 Aq-N4-12105 Aq-N5-12106 Aq-N6-12130 Aq-N7-12131 Aq-N8-12132 Aq-N9-12133 Aq-O1-12113 Aq-O10-12123 Aq-O2-12114 Aq-O3-12115 Aq-O4-12116 Aq-O5-12117 Aq-O6-12119 Aq-O7-12120 Aq-O8-12121 Aq-O9-12122 Org-H1-12156 Org-H10-12176 Org-H2-12157 Org-H3-12158 Org-H4-12159 Org-H5-12160 Org-H6-12172 Org-H7-12173 Org-H8-12174 Org-H9-12175 Org-N1-12150 Org-N10-12182 Org-N2-12151 Org-N3-12152 Org-N4-12153 Org-N5-12154 Org-N6-12178 Org-N7-12179 Org-N8-12180 Org-N9-12181 Org-O1-12161 Org-O10-12171 Org-O2-12162 Org-O3-12163 Org-O4-12164 Org-O5-12165 Org-O6-12167 Org-O7-12168 Org-O8-12169 Org-O9-12170 Factors Sample source:Hct-116 Colorectal cancer cells | Condition:Hypoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Hypoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Hypoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Hypoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Hypoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Hypoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Hypoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Hypoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Hypoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Hypoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Normoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Normoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Normoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Normoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Normoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Normoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Normoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Normoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Normoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Normoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Anoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Anoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Anoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Anoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Anoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Anoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Anoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Anoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Anoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Anoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Hypoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Hypoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Hypoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Hypoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Hypoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Hypoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Hypoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Hypoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Hypoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Hypoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Normoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Normoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Normoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Normoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Normoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Normoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Normoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Normoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Normoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Normoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Anoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Anoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Anoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Anoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Anoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Anoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Anoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Anoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Anoxia Sample source:Hct-116 Colorectal cancer cells | Condition:Anoxia 1,3,5-Trimethoxybenzene 0 0 476 596 294 0 608 0 498 0 534 962 310 0 456 700 0 646 0 0 570 530 598 0 0 490 0 276 374 412 0 0 646 0 510 0 248 208 416 384 512 612 574 582 0 0 526 606 266 438 518 266 446 866 436 402 622 294 298 260 1,3,7-Trimethyluric acid 480 464 0 304 560 0 0 726 426 392 382 466 0 0 0 534 490 0 324 572 368 452 760 316 430 402 0 404 464 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17-Epiestriol 848 760 670 732 688 558 1046 780 622 722 1356 802 792 780 1132 632 600 666 730 874 818 748 736 492 548 780 742 918 804 562 902 572 950 624 650 728 420 494 728 656 650 594 754 726 506 1156 826 614 648 896 746 1096 686 398 654 574 574 886 668 518 2'-Deoxyguanosine 5'-monophosphate 468 640 0 0 320 0 200 400 468 322 0 1000 208 244 656 670 554 572 498 778 470 610 0 364 0 292 304 390 470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2,3-Diaminopropionic acid 17248 11194 12682 13506 13650 8596 9004 11660 7736 11508 8786 9568 7862 14944 12884 10748 9566 9002 10862 12936 1478 1408 1584 728 1492 1006 808 1400 1024 1208 10468 4520 11262 8168 12156 3942 4848 8012 7012 6170 6972 13080 9686 11476 13156 14998 7918 5286 8684 14210 8132 3012 4208 4272 5044 7612 7064 3894 5108 6638 2,4-Diaminobutyric acid 6070 5270 3946 7896 6002 2962 5398 4396 3708 4938 3194 5594 3748 8564 4898 6494 4906 3886 3854 4488 2700 2704 3560 2774 2556 2368 2244 3042 2820 2140 2778 5740 2514 2116 4220 1230 1832 2464 2064 992 2050 7266 2898 6270 4118 9868 1904 1478 4772 7570 8658 8536 8612 9420 10298 8854 10428 8390 9278 8500 2,4-Dichlorophenol 552 532 480 572 406 628 404 256 562 656 328 378 0 336 558 376 400 394 504 332 706 404 410 430 582 624 232 568 402 564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2,5-Furandicarboxylic acid 390 0 0 0 620 0 1112 0 388 0 524 0 0 1102 570 1156 646 546 1144 0 1002 684 386 892 406 0 0 574 504 928 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2-Amino-3-phosphonopropionic acid 0 348 310 514 602 0 700 418 258 342 0 1022 0 664 820 624 810 546 878 1250 0 418 530 494 0 452 596 464 332 614 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2-Ethyl-2-hydroxybutyric acid 302 546 278 520 598 384 0 420 342 552 458 304 426 418 392 632 316 430 240 380 260 460 332 0 300 274 512 652 432 282 268 606 344 376 348 424 472 486 514 0 556 394 468 278 396 0 462 300 392 464 496 510 526 258 244 620 500 402 580 356 2-Furoylglycine 1724 1756 1794 1984 1878 2214 2270 2090 2392 2182 1594 2072 2316 2062 2234 1846 1946 2208 2148 2632 1676 2058 2442 1776 1832 1814 1802 2206 2054 2034 1012 616 1348 1562 924 500 560 358 378 518 0 506 1084 1200 854 676 488 652 566 508 524 308 576 820 544 838 392 438 258 764 2-Hydroxy-3-methylbutyric acid 940 1886 814 1498 938 1064 1216 1288 882 1132 984 876 878 830 1232 1396 1452 1420 1214 1742 1636 1766 1450 1182 1572 1320 1172 1710 1582 1550 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2-Hydroxyadenine 19510 16338 13752 32854 10156 4890 13052 7728 10120 29280 7334 29338 0 19150 10056 12412 10956 13932 0 7486 8986 8486 8144 13102 11640 5962 4680 10642 8906 8738 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2-Oxoarginine 500 0 604 670 928 626 344 486 336 266 470 0 0 302 378 384 884 294 554 706 554 572 502 328 344 468 440 542 850 548 0 0 440 740 0 486 0 596 424 482 380 412 354 518 542 370 770 380 0 490 0 426 416 624 200 550 0 424 434 626 3,4,5-Trimethoxycinnamic acid 4074 3970 3558 3442 4242 3818 3362 3556 2936 3676 2998 3902 4166 3704 3290 2416 2854 2968 2948 3940 3154 3262 3226 3738 3734 3894 3388 2790 3774 3408 4752 3826 4380 4032 3904 2858 3708 3386 3690 3908 4922 3596 4090 3796 4494 4130 3426 4042 3960 3526 3624 3244 4604 3218 4082 5112 4146 3614 4288 4810 3-Hexenedioic acid 8226 18054 7794 6310 9418 5272 15410 9980 13084 4524 12512 14728 5336 2788 13102 14094 6930 9270 14224 12628 21056 24820 20142 22056 17596 19524 11108 30034 23544 29880 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3-Hydroxyanthranilic acid 392 798 494 314 920 682 422 420 326 0 722 1676 0 762 1078 0 922 400 406 1344 416 460 410 644 558 382 0 396 0 372 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3-Methylindole 2508 5430 0 2916 2812 1532 3654 4478 3400 4716 3452 4016 2258 2614 3498 3754 4466 4178 3296 4184 5262 4312 5566 3554 5074 4022 0 5126 0 4620 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3-Nitrotyrosine 442 704 444 690 546 1064 356 290 352 770 516 670 524 434 452 480 608 376 536 500 556 670 0 362 516 382 352 526 672 586 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4-Aminohippuric acid 2688 4226 5704 5038 0 7376 3698 5440 5236 5576 3492 2088 5528 4094 4572 4072 2046 5738 2468 3868 2800 3732 3270 3518 3682 5734 3926 2292 3562 4706 4828 2760 2502 2198 3034 3376 3472 4350 6686 3710 8320 1728 3580 0 3644 4118 3636 4776 4566 2532 2628 5472 4902 2150 3372 3818 2398 6666 3878 1430 4-Methylcatechol 0 630 550 432 482 474 558 0 0 542 0 634 432 0 0 394 532 0 0 490 630 510 386 484 510 674 0 0 526 616 544 434 0 0 702 490 0 672 274 368 0 0 474 0 462 370 402 532 0 0 488 0 476 658 0 0 360 314 0 0 5'-Methylthioadenosine 83148 640288 17654 33046 177722 22344 111874 309694 439452 580726 5256 67494 18238 5842 30050 49904 36062 34176 103942 57236 536326 591248 564856 430290 355552 699106 569204 755096 761136 610672 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5-Aminolevulinic acid 0 784 0 366 908 274 628 658 0 0 0 908 0 806 1036 874 838 582 532 866 590 754 814 408 730 888 248 898 902 662 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5-Dodecenoic acid 334 406 388 596 490 352 296 574 316 0 310 366 764 248 494 510 376 266 632 466 402 318 420 574 462 290 524 466 478 446 346 274 536 252 614 440 280 354 246 376 566 210 370 332 384 270 426 384 0 512 316 338 0 300 344 292 632 238 0 384 5-Hydroxy-L-tryptophan 472 542 504 574 0 0 544 644 384 546 0 548 0 0 664 278 432 694 900 752 0 652 702 670 630 644 392 406 494 498 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5-Hydroxylysine 750 784 1050 524 770 734 884 718 912 664 602 464 746 804 586 1024 752 552 642 800 1098 596 712 596 0 584 654 708 996 1036 718 428 618 1102 384 602 418 436 410 484 786 456 704 714 648 578 1112 0 526 514 952 444 1064 516 500 1072 584 874 374 424 5-Hydroxytryptophol 0 674 306 436 1076 0 1328 592 438 436 0 1186 0 0 1060 1668 1170 280 514 2228 568 464 824 662 500 360 646 622 920 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5-Methoxytryptophol 872 1186 1228 2684 4590 2832 2892 1104 3016 3536 1954 3098 4248 1542 2460 3656 762 5134 1368 4184 908 2964 2602 2796 3440 3810 2662 2946 3266 4988 980 1376 638 1502 808 862 952 2386 4582 1730 5552 978 1556 0 1076 2320 786 3326 2622 1842 1034 4440 2046 532 892 2594 2120 2864 1238 2390 5-Methylcytidine 2416 182 1430 460 648 0 1018 678 404 430 0 0 1624 0 608 336 0 0 0 320 808 1524 718 0 0 808 614 820 750 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5-Phenylvaleric acid 400 440 464 532 828 550 406 638 386 440 698 338 488 448 442 504 412 636 356 496 354 368 378 622 376 526 454 416 646 610 0 274 214 212 400 0 0 396 164 0 410 520 394 0 250 724 0 264 184 592 712 290 368 578 516 360 284 490 766 640 7-Methylguanosine 0 0 400 0 772 872 0 1048 880 0 0 1134 846 0 0 934 1150 924 782 1536 818 1492 1018 1336 884 912 1028 1040 1002 1190 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8,11,14-Eicosatrienoic acid 906 522 836 0 658 716 776 508 718 526 1226 462 1302 886 0 0 570 548 538 480 708 0 1068 632 0 618 688 572 756 720 1820 1238 870 1428 2312 1762 1264 1158 1956 1052 1854 714 898 1274 1930 1590 1560 938 1134 1452 1058 1794 0 1092 1468 932 1554 1182 1226 1094 Adenine 12964 33496 13362 9908 29074 8698 42628 26470 22798 14402 6446 17738 19264 20198 39780 33362 21268 30340 21096 16760 33266 36896 38652 30812 29698 24030 27872 36394 30238 38470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Adenosine 42110 28552 105198 168454 22662 31310 25916 16372 131022 50238 62898 93700 0 28044 29808 27224 38184 68532 67776 30756 51894 116182 59684 159270 116174 32040 16240 185508 179350 174704 620 370 0 0 0 0 432 0 916 1302 0 608 0 0 1646 474 694 720 1440 0 270 1420 212 3424 856 174 460 2224 2288 3332 Adenosine 3',5'-diphosphate 19754 37868 4544 7534 69182 4838 57366 32550 34872 13410 21614 93746 49858 29508 66814 77948 98240 27978 90296 74164 65526 75684 82256 85710 69262 53684 58240 67388 63026 79508 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Adenosine monophosphate 8196 13274 7010 6708 14126 2612 14354 10932 7856 6014 12558 33152 12802 7236 21804 26608 24604 11286 21508 36624 16712 15646 15528 16848 19220 11850 13686 14996 17738 17134 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Adenosine triphosphate 2472 2158 3094 4186 5370 2336 4672 2296 1596 1222 13436 24512 3090 2734 13724 15294 11978 1260 3932 14914 4226 4016 4448 4012 3474 3898 3650 3590 4284 3538 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Adenylsuccinic acid 722 0 2020 4670 580 0 6844 718 326 0 0 842 0 0 570 758 996 478 582 918 570 662 918 628 0 520 316 632 688 932 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ADP 398 1318 502 690 1146 386 1196 1074 556 924 846 8308 488 1048 2022 2188 3622 1096 3426 8672 1048 1408 1324 832 1070 1524 1532 1004 1886 1564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 All-trans-retinoic acid 890 418 786 816 614 590 502 680 512 626 774 574 0 898 610 780 272 514 548 488 452 706 624 0 394 446 554 452 434 488 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Allantoic acid 0 640 0 160 0 496 704 512 370 446 0 590 0 0 650 364 480 724 378 356 254 1036 0 320 626 768 834 578 584 790 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Allyl isothiocyanate 0 572 0 456 660 0 522 734 624 456 442 778 0 588 0 1036 968 266 610 756 528 500 0 506 534 490 486 530 482 556 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Alpha-Aspartyl-lysine 2270 2384 1836 1540 1986 1468 1748 2056 1506 2234 2566 3586 2376 2552 2190 2102 2118 2554 2058 2276 2908 2110 2756 1878 1928 1384 2246 1842 1986 1378 3092 2214 2662 3552 2530 2312 1964 2520 2136 2494 2172 2670 2522 432 2618 3150 3384 1716 2602 2516 3712 1874 3226 2642 3648 3116 2740 2144 2260 2520 Alpha-hydroxyhippuric acid 670 448 0 0 668 0 556 436 0 0 872 574 594 506 1078 718 606 584 0 592 412 586 674 958 420 0 558 814 552 784 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Alpha-N-phenylacetyl-L-glutamine 0 1246 0 0 0 0 0 906 1214 1016 0 0 0 776 0 0 0 1672 1024 792 1766 1500 2310 1130 1376 1266 1194 2270 1842 2480 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Aminoadipic acid 604 1700 350 474 1984 0 1740 910 552 410 504 5110 0 1300 4420 6630 4736 434 1814 4874 794 626 1032 390 628 406 0 552 510 668 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Androstenedione 1060 742 752 826 902 626 604 842 0 594 918 612 0 882 788 662 692 668 634 534 634 916 0 754 708 936 0 1078 726 588 854 914 1126 1306 1222 1066 948 796 900 940 1004 930 702 670 878 788 1122 814 1074 800 666 870 766 1064 854 778 1084 922 658 984 Aniline 360 986 0 802 448 0 658 848 660 872 0 0 0 0 0 530 0 686 472 0 916 1148 1012 972 1002 992 1076 1480 0 776 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Aspartame 5378 1160 1010 2450 1360 490 0 1134 850 1178 9272 1830 3098 1236 1748 1226 1320 1324 1268 1890 1080 0 1026 604 926 984 940 878 1300 1124 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Aspartyl-lysine 320 378 378 360 538 632 538 502 346 542 0 394 386 428 600 344 542 700 570 450 392 538 522 598 488 572 526 930 514 550 1602 2786 1300 1280 1638 1010 1228 1898 992 918 1364 2814 2138 514 0 3150 1274 1424 2474 2592 2598 1672 2150 0 2208 2210 1864 2780 2220 2190 Aspirin 524 572 1788 1086 1228 1622 564 954 574 796 204 494 494 848 544 0 616 912 740 1048 434 1102 786 530 730 322 0 342 410 636 668 688 906 934 678 826 590 752 886 520 948 568 678 630 672 1282 722 890 0 610 390 658 878 496 562 816 636 560 574 322 Atenolol 760 856 764 842 1118 852 778 840 696 880 0 1020 770 970 926 0 572 1064 764 652 0 792 644 674 812 0 0 1020 966 588 9050 6698 9242 8740 9344 9288 7720 7110 7110 9192 9060 0 10124 9776 528 9606 8942 10892 9308 7660 0 0 8612 9442 8792 9526 9152 6796 7018 7944 Azelaic acid 1146 1266 1658 1314 1650 1378 1682 1570 1200 1414 1528 1952 1300 1296 1328 1546 1272 1298 1478 1122 1580 1742 970 1680 1314 1388 1420 1506 1244 1776 1286 704 1318 1484 1192 1008 1204 1088 1128 1082 792 1356 888 1538 1206 992 988 1338 826 984 1208 1326 714 970 1224 1056 780 582 902 1306 Benzenebutanoic acid 1162 1440 2166 2156 2108 1832 2186 1910 1308 1596 1488 1520 2972 1486 1966 1630 1392 2138 1242 2310 1306 1786 1596 1578 1940 2318 1292 1680 968 2358 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Benzoic acid 0 0 718 396 432 522 542 0 0 514 0 492 876 476 510 0 434 342 796 0 622 576 1208 748 656 282 0 372 0 272 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Betaine 1342 3904 558 1278 1974 556 2852 1822 2804 2220 3638 4578 0 1686 4988 0 4324 1888 3410 3374 3070 5084 4290 7678 5170 2878 2532 3450 4030 4062 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Biotin 1138 958 758 740 910 592 1080 1044 730 622 1236 636 962 804 850 878 986 442 506 1020 1002 756 1306 908 824 676 958 710 722 514 810 508 550 816 620 578 654 476 686 502 650 556 804 784 1234 502 870 300 374 564 716 526 546 452 630 870 736 750 958 390 Canavanine 1936 2638 1882 1450 1452 1650 1006 1788 1424 1088 1444 1268 1446 2142 2350 1278 612 1502 1104 1522 2356 1108 1550 1614 1314 1368 1570 1158 1292 1374 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Capric acid 1010 566 734 686 896 1138 808 1036 472 812 964 938 662 818 840 682 736 724 824 710 706 878 582 698 1282 634 908 650 770 786 798 794 894 528 700 528 546 662 844 474 630 716 560 676 398 712 504 456 618 704 748 516 936 662 668 860 1122 438 342 438 Chalcone 350 466 352 532 646 414 622 442 472 460 296 438 400 576 430 338 416 554 448 410 442 534 506 448 440 442 552 0 276 522 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Chenodeoxycholic acid 5572 4282 5766 6574 6322 5562 4680 6530 5880 6548 8378 7366 7316 5470 6994 5208 5272 6716 5460 6254 6818 6566 4780 6784 5936 5008 5502 5726 6544 5290 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Chlorpheniramine 566 0 518 748 958 0 962 848 836 458 0 0 0 1094 562 294 0 776 0 0 1244 1480 672 646 1178 1508 0 2792 2450 0 484 692 832 0 288 1024 496 340 388 362 414 262 872 0 962 506 0 558 0 286 0 468 570 384 0 702 208 0 674 188 Citicoline 458 2816 688 622 1516 982 1414 2764 2452 856 404 2124 372 0 788 2162 1164 1752 1466 1768 1596 2604 1720 2056 1708 2002 1502 2660 3550 3710 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Citric acid 2984 1752 1600 1204 3906 492 6266 1538 1574 590 2612 2566 0 4856 2556 8796 2768 2730 3772 0 4930 2580 2024 5178 1552 1354 0 2836 1434 4000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Cotinine 732 1978 754 1136 1304 898 1440 1764 1834 2032 744 1040 870 1134 1512 1092 1360 1472 1012 1428 1326 1412 2206 1244 1672 1312 1552 1720 1668 1744 1946 1832 1518 1682 1622 2308 1376 1558 1636 1546 1296 1616 2424 0 2174 1396 1848 1150 1424 1362 1212 1692 1370 988 1334 1912 1248 1676 1454 1630 Creatine 1870 8052 1662 4320 4084 916 6246 6468 3832 5434 4828 28950 0 9422 11318 14540 13606 4618 11548 27110 4818 7506 5846 8830 6460 5750 7066 6890 8678 8216 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Creatinine 0 1210 636 894 856 490 686 890 582 836 1340 1354 0 1238 1068 1050 992 796 1132 1168 718 350 624 532 556 782 588 772 790 636 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Cyclic AMP 3708 682 0 1840 858 482 1046 872 772 462 1428 1968 0 0 1282 1792 1178 1322 1196 1478 1172 0 1316 698 982 462 1054 730 0 1046 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Cytidine monophosphate 2392 3766 2296 1704 5190 832 3574 3078 2398 1172 1172 3728 1874 1632 3140 3518 2526 2556 3416 4302 2936 4466 4366 4058 3988 3036 3664 3488 3650 4918 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Cytidine triphosphate 220 222 244 206 744 384 568 350 286 154 526 432 308 286 584 572 540 294 614 452 302 440 502 422 410 520 0 300 540 354 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Cytosine 1284 2150 1654 1342 3956 1006 2214 1816 1638 644 1628 3500 0 1114 2408 2888 3536 1400 2402 2880 1970 3394 2762 2996 2648 2030 2794 2520 3772 4314 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 D-Arginine 4354 12828 4292 6732 6008 5220 7110 10344 8768 8708 9086 12054 0 7876 8406 4296 7626 8218 8226 16204 8156 11126 10274 7974 7698 9720 9178 13528 12828 12802 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 D-Cysteine 0 0 0 0 0 0 0 298 0 0 0 2900 0 1426 1740 1070 1144 822 2566 3224 0 0 0 0 0 322 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 D-Glucurono-6,3-lactone 308 656 516 446 600 556 416 562 566 572 260 422 1428 496 0 452 482 422 482 532 424 602 506 628 548 620 1950 706 464 540 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Deoxycytidine 120 752 476 384 772 452 668 790 410 508 390 512 270 276 700 616 966 378 190 292 1144 694 1292 752 688 954 934 1016 890 966 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Diaminopimelic acid 1492 1410 1600 1348 1984 0 1378 1358 1818 1270 1732 1244 1628 1314 1578 1416 1530 1476 1460 1226 1414 1886 1284 1482 1638 2062 1634 1876 2040 2426 1742 1494 1646 2364 1998 1382 1364 1886 1500 1356 1652 1612 1684 1850 1530 1690 1854 1714 1816 1324 1426 1554 1654 1364 1642 2038 1602 1796 1714 1796 DL-2-aminooctanoic acid 2576 9182 1990 2744 5210 1426 6496 7312 4758 2066 2752 15942 0 2956 5906 8994 5806 3324 8702 11846 8106 10068 7624 14052 8714 6650 11302 11252 13466 13900 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 DL-Homocystine 516 534 464 440 554 420 0 462 0 464 640 842 716 802 664 552 460 424 606 720 556 498 478 0 606 0 588 394 542 528 452 280 524 350 328 258 370 300 568 0 596 0 664 0 694 342 518 0 296 0 560 0 424 0 0 0 216 416 236 404 Dodecanoic acid 1212 1114 1012 1088 894 1032 938 1154 1192 1092 834 1156 918 1124 634 1110 1508 906 1210 1290 1006 874 608 1040 1046 1020 1406 918 1122 1038 1006 1734 912 716 648 990 540 774 866 568 872 1780 1372 554 0 1614 494 840 1220 1248 1906 1358 1272 1530 1280 1634 0 984 1166 1074 DUMP 930 1022 942 1164 798 1148 1030 1218 1276 1116 762 884 0 874 832 516 890 1468 1068 888 880 1360 1392 1152 1036 1050 842 1466 1196 1460 358 0 748 0 166 726 516 334 380 528 422 254 298 318 354 630 534 556 0 582 0 240 312 260 314 408 446 326 432 570 Elaidic acid 0 282 326 492 502 468 436 458 436 556 844 282 2942 736 198 0 446 464 436 0 562 410 596 518 614 506 0 400 348 448 420 458 480 710 448 338 356 480 524 422 598 514 512 490 298 254 298 370 388 212 272 548 356 354 300 416 386 428 276 402 Epiandrosterone 1068 1462 1132 754 1124 842 926 1232 1328 1366 0 1500 972 1412 1130 814 846 1800 858 1032 1380 1276 1054 852 1418 936 1112 872 802 1220 1196 930 774 478 700 628 502 504 512 424 812 926 1154 666 966 1130 652 964 846 1190 890 0 1196 2026 1014 2376 1050 920 664 1042 Estradiol 796 536 520 424 442 790 514 484 560 308 458 0 844 578 0 766 380 400 572 554 598 534 628 878 752 524 546 474 720 498 282 0 552 452 0 548 0 266 212 336 0 0 444 476 470 602 0 528 436 630 664 384 578 496 574 382 660 446 458 0 Ethanolamine 1452 1444 2206 1412 1526 946 1100 1860 1154 1202 1730 2120 2388 1858 1686 1568 2194 1600 1524 1494 1796 1220 1908 968 1862 974 992 1576 1236 1354 1878 2004 982 2112 1328 1546 878 1092 1388 918 2410 1282 2252 0 1772 1750 1528 1238 1482 1240 1922 1200 1918 1056 1380 1710 1420 1778 1102 1228 FAD 1588 1778 1306 1248 2310 442 2112 1900 1004 1028 2914 7378 1990 1304 4064 4790 5198 2174 3666 6164 2188 2866 2918 2362 2472 2084 1988 2082 2592 2724 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Flavin mononucleotide 2698 2018 2096 3314 3858 1044 3032 2576 1128 1730 5796 7218 4912 2668 6080 7944 5004 2270 3546 5528 3150 2396 3350 3088 2160 1996 2392 2804 2336 2912 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Gamma-Glutamylcysteine 4366 4464 3750 2804 9730 880 8556 5896 936 1868 7284 16242 11450 8676 11454 13296 16406 7402 8392 19316 1534 1980 2772 2140 1688 1780 2040 2020 1576 2350 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Gluconolactone 466 428 0 408 730 0 0 476 0 332 466 1432 332 1062 930 900 1122 688 800 820 646 518 432 740 428 0 704 678 464 390 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glutathione 91712 96148 52770 66712 124746 1284 122844 61724 32814 55856 279810 757750 150552 697590 768772 784086 731590 252436 739714 776190 67438 113056 72426 89830 85298 96344 85796 100828 103686 96732 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glycerophosphocholine 6078 20104 9240 9140 12794 6190 20620 18210 18632 5038 0 3386 0 1714 3508 4464 5344 2782 3962 3408 24010 35564 24670 33218 27080 31846 28714 29810 32156 37492 0 1902 0 542 0 0 898 0 1062 518 0 5622 0 0 320 2180 440 332 2330 4470 1562 2810 1986 3420 2504 2988 5362 3128 3464 2712 Glycine 1154 2744 1284 1704 1904 1314 2172 2144 1384 2456 896 0 1144 824 2060 1384 1550 494 538 1122 1406 1772 1858 1310 1676 1716 1836 2108 1682 1556 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Guaifenesin 780 364 542 570 748 470 528 978 752 674 488 544 388 686 620 552 574 586 496 678 448 724 780 810 406 414 610 724 588 688 600 484 0 610 632 806 680 628 526 688 542 784 460 530 564 530 460 506 738 382 566 542 854 674 686 502 812 530 584 586 Guanidine 660 1032 724 768 734 648 1626 1188 1010 722 958 0 0 784 682 776 898 740 864 1580 1060 1130 1192 1038 628 1266 1468 1492 1400 1512 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Guanidinosuccinic acid 12038 26372 10280 36506 11594 8426 14304 28478 15286 20176 12594 12456 10384 20396 10410 5774 5854 15266 3234 7230 20372 5840 22894 6998 15602 4572 8574 15950 9538 6950 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Guanine 6718 4850 1510 2822 13718 1506 15448 7948 7110 8038 2746 4754 6042 6602 15280 15008 6534 7298 3948 4592 9388 10498 13390 7676 11776 8620 3768 9354 7272 9446 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Guanosine 4740 4938 6214 13358 4394 2174 2980 3454 3762 13906 0 8634 0 5428 3964 4152 4630 4762 2618 1638 2658 2548 2494 4100 4570 2016 1264 2924 2384 1844 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Guanosine 5'-diphosphate 5488 6266 1918 2554 15936 1304 0 5602 3780 4242 4378 17156 6018 9100 14120 17930 22484 7376 18032 14436 16552 13242 14272 21350 12708 11370 6406 13946 12952 14294 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Guanosine 5'-triphosphate 644 984 812 1564 2720 492 1634 1066 554 392 2758 5928 478 964 4048 5864 2982 700 1358 4544 1370 1456 1320 1618 1206 1450 1192 960 1570 890 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Guanosine monophosphate 9848 8136 732 0 19558 1698 24040 13586 11372 13058 0 7734 7412 9008 22148 24246 9356 9662 6258 5924 14310 14506 18558 0 15820 11506 5264 11698 11004 16196 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Hippuric acid 1688 9326 1696 4766 1818 1916 4254 4518 3572 4738 1576 4746 2210 3332 2712 2614 3240 3292 3662 3494 6406 7448 7596 5902 6298 5564 7432 7336 7946 6426 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Homocysteine 814 1564 0 1236 1522 740 1922 1386 844 1158 1986 2598 0 2236 2568 2308 1714 918 2638 3196 1616 1254 1284 1708 1096 1250 1276 1502 1622 1464 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Hydrocinnamic acid 474 416 488 0 516 564 604 428 614 584 520 490 476 430 442 764 374 636 658 608 522 490 764 432 432 522 790 590 714 606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Hydroxyphenyllactic acid 712 1030 852 570 832 600 440 1454 762 0 916 654 722 974 732 572 902 792 532 664 728 568 678 834 580 608 644 714 992 536 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Hyodeoxycholic acid 676 466 924 884 994 736 466 486 474 326 0 430 698 724 706 706 654 612 496 462 0 574 656 600 494 0 730 590 336 476 6174 1848 4866 5748 3384 6244 584 624 428 740 5838 2994 5544 5818 6088 9746 2640 4196 3854 4288 4088 736 6196 9362 5926 6922 2212 1020 836 1204 Hypoxanthine 2994 9220 3408 4238 1300 2400 2852 3780 2642 2604 1066 760 2854 1616 1426 2720 568 1434 0 0 1708 4016 2592 3894 2094 3832 2026 4024 2206 4076 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Indole 0 32618 5698 21486 19706 7208 22340 22386 20058 23996 16374 21290 12984 18396 20182 19994 22200 23226 17612 21924 27052 28270 32040 22300 24438 26182 25810 31948 28810 27802 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Indoleacetic acid 326 1798 0 174 492 0 664 884 474 1276 332 10600 530 5760 3674 2704 3260 3494 6342 9328 494 502 592 452 512 724 958 782 812 534 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Indoleacrylic acid 57352 122770 27874 79284 71340 35780 95088 99280 84168 101398 68052 90914 53052 69118 81406 87254 103500 93088 76912 99248 113232 114542 124326 94898 102888 100946 94138 125280 117734 122660 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Indolelactic acid 254 1102 1010 970 904 256 968 892 448 1522 490 2556 590 2318 3128 2536 1758 960 1618 2148 750 684 0 558 316 824 786 982 654 856 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Inosine 1934 3580 0 4854 2698 878 2476 4958 2004 1638 0 6540 0 4912 3672 3566 2100 3134 1100 2978 1900 0 2002 0 2230 0 930 918 1102 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Isovalerylcarnitine 8220 72192 7704 18322 49122 12386 57256 43096 28506 43778 31222 353186 16922 120684 125216 214358 142536 87954 196504 509386 102512 60526 130234 57886 60328 47952 50380 55674 68332 66400 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 L-Acetylcarnitine 115122 253964 109720 91940 119732 80138 184390 124870 173560 89018 195484 241064 80508 50444 204394 213122 114180 147618 222642 162274 288106 389198 298250 323758 245508 283188 189704 377586 366282 440826 0 0 0 0 0 0 2142 0 582 0 0 0 0 0 0 0 1228 1466 674 0 0 0 0 2048 978 0 8228 2628 1836 0 L-Alanine 520 1126 448 1998 2866 0 3074 1044 1208 1740 320 2868 974 1636 3682 3726 3518 1424 1954 6952 2430 1678 2506 1570 1314 1358 1354 1976 1626 1936 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 L-Arginine 352 2904 0 832 0 0 460 2108 2376 2944 322 398 490 854 516 0 0 1298 698 296 2672 3622 3762 1688 3038 3068 3298 4108 5066 3322 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 L-Aspartyl-L-phenylalanine 418 2126 0 516 718 0 806 2642 1854 1530 0 210 614 924 0 0 764 1716 308 0 2622 3130 3770 2622 3024 2978 2780 3908 3234 3266 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 L-Carnitine 2624 14920 2514 3222 11302 3076 7816 10050 10260 3684 5452 19150 0 12756 15552 11890 12020 5992 11782 13772 12476 11002 15172 20544 15552 11372 13168 15214 18910 16840 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 L-Cystine 772 644 0 1240 650 0 1346 258 1028 450 0 0 0 0 0 0 0 0 0 0 1752 1718 1772 1932 1158 328 638 772 1022 1174 376 574 464 758 280 280 0 850 764 0 2212 294 522 518 558 440 434 666 568 482 332 474 544 350 350 620 356 360 378 0 L-Fucose 1676 702 1260 1560 990 1154 1044 718 708 750 1342 804 1018 1210 852 674 598 526 672 612 0 974 850 916 1380 1292 860 1366 886 952 1338 3816 1318 1186 2022 830 1864 1642 1390 1240 2200 3858 1454 1536 2410 2016 1792 1280 1326 3528 6342 5716 5580 5110 5188 4870 7132 6468 5834 4208 L-Glutamine 0 440 0 0 548 0 498 238 0 188 982 622 0 0 602 386 616 342 486 394 338 636 388 644 254 314 0 466 418 470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 L-Histidine 136 374 222 172 376 254 342 382 392 406 606 120 312 396 354 0 0 524 302 242 392 522 486 612 432 356 566 586 730 286 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 L-Kynurenine 910 634 422 558 522 0 664 642 524 1000 1142 950 612 550 958 540 1020 0 1184 1210 0 810 0 898 1012 1206 818 1236 1144 778 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 L-Leucine 2672 5728 2572 4226 4134 2366 4788 4888 4330 4468 3400 7294 0 3418 5380 6546 5158 3586 3158 5142 6982 4648 6338 3994 6412 4914 2698 6160 6170 4582 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 L-Malic acid 846 986 948 480 1498 0 1236 830 696 1308 982 938 1292 1206 1372 746 0 890 0 588 786 752 1148 912 942 488 1100 434 0 820 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 L-Methionine 1666 2750 1590 4362 2590 2204 2088 2158 2098 2608 3242 1552 2190 2136 3820 3344 3826 2094 1616 0 2752 2538 2638 2750 2588 3320 3118 2844 2624 2378 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 L-Norleucine 702 776 1134 3310 966 342 786 654 642 502 6260 1394 1296 534 766 760 730 1600 696 744 682 934 568 962 686 706 716 708 786 642 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 L-Phenylalanine 18314 34116 11228 23260 20794 13414 26888 22962 19280 26906 20012 26264 16046 16330 35402 26204 27136 23050 20286 23262 27958 30450 31110 29358 28632 25672 25682 33748 29902 32254 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 L-Proline 1272 3200 0 846 2654 0 1584 2512 1494 2094 254 1442 1238 2206 1910 636 1340 2494 938 774 2386 4256 3296 3064 3520 2990 3646 4356 3810 4182 704 452 0 552 432 706 510 558 962 572 780 558 488 0 542 916 752 376 768 478 364 694 764 0 0 602 250 964 892 554 L-Tryptophan 12254 30818 4836 17930 13888 5688 24968 20624 18680 23238 16488 20554 13860 15216 21034 18924 25664 22490 15814 22276 19994 27692 29482 22254 25272 24192 22634 26782 25326 27104 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 L-Valine 846 1658 796 1190 1836 624 2116 1374 1534 1218 2416 2218 0 1620 1768 1956 1846 1406 1490 2158 1850 2200 2278 1894 2852 1912 1166 2264 2744 2338 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Leucinic acid 988 510 0 412 462 342 438 720 468 398 778 572 508 574 612 430 426 666 354 742 236 476 406 0 494 320 682 374 902 482 452 452 504 384 930 586 470 574 406 376 366 660 700 458 392 574 384 684 500 464 420 680 540 428 778 424 386 498 282 388 Levulinic acid 710 1320 352 986 458 358 696 1004 776 1158 608 962 460 568 870 692 1084 888 826 748 820 982 850 898 934 866 890 796 1310 998 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Linoleic acid 374 720 474 610 396 640 756 506 434 378 646 596 986 550 460 478 642 678 476 744 822 324 494 0 560 452 700 0 744 488 0 928 346 304 0 202 0 138 0 0 0 1280 236 0 204 1058 0 0 1006 1382 868 874 1384 1234 1102 1316 1154 1442 976 1800 m-Coumaric acid 1042 1662 1538 698 1324 1264 926 2278 848 1100 1016 1356 1618 1658 1676 1370 1254 1026 1546 1126 1046 1140 1740 1224 1116 914 782 1412 1294 1292 1234 1156 1328 1604 1092 812 788 1128 810 900 916 1658 944 0 1370 1204 1280 1156 730 1174 894 1398 1048 1398 1508 1098 1132 1364 1068 1108 Medroxyprogesterone 600 274 638 624 468 538 596 394 488 462 416 546 724 496 670 330 278 496 452 304 470 532 538 634 428 496 514 490 774 324 296 490 394 0 510 0 302 506 180 370 420 278 476 0 346 590 470 694 1130 1292 0 436 1028 740 762 1156 898 478 1918 892 Methylglutaric acid 270 464 524 466 0 422 0 402 362 0 472 0 0 434 0 202 310 724 388 354 474 640 432 308 530 670 372 394 134 382 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Methylhippuric acid 5622 10644 6874 5546 11096 5026 13006 10508 7198 9598 4546 3178 2806 2416 7364 4278 5164 1900 2530 3412 8062 8340 10028 6000 6728 8072 7658 11960 11290 6300 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Methylmalonic acid 4702 2366 1364 1938 1158 660 1598 2092 1396 1132 934 1788 0 1096 866 1166 862 1272 830 1038 574 808 1340 822 2050 330 1206 1242 1108 412 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Metoprolol 2190 2740 2364 0 2220 2378 2504 2096 2038 2234 2252 1770 2438 2304 2170 1912 2450 2088 1946 2746 1870 1920 2298 2106 2476 1982 2210 2256 2692 2026 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Myristic acid 578 292 492 670 508 476 380 464 346 352 878 350 984 598 504 728 336 410 358 432 590 288 448 674 316 404 450 430 532 304 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 N-Acetyl-L-alanine 0 998 0 0 820 0 696 568 260 428 0 716 444 0 972 1100 590 408 514 762 356 712 622 518 532 990 592 722 1042 1246 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 N-Acetyl-L-aspartic acid 0 878 398 488 738 508 668 588 796 862 0 470 360 730 450 538 806 0 356 444 662 596 830 652 692 634 800 582 900 874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 N-Acetyl-L-phenylalanine 322 406 0 712 0 0 222 622 332 532 322 422 0 574 394 342 0 262 0 478 1682 2890 2910 2244 1160 9374 1486 1958 1490 900 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 N-Acetyl-L-tyrosine 0 0 0 766 1170 0 1472 700 0 562 0 1064 252 686 1074 1338 1026 912 890 1366 1122 246 1348 1338 0 692 0 922 1382 1114 386 0 0 560 1320 0 1186 354 0 0 760 2014 858 1410 1618 2326 1110 312 652 1308 706 242 698 384 588 0 0 516 368 0 N-Acetylputrescine 0 248 0 224 450 0 438 0 0 0 360 1448 250 824 904 1144 1278 0 766 1002 410 426 370 744 478 360 0 366 236 376 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 N-Methyl-a-aminoisobutyric acid 572 654 0 1366 768 0 0 706 912 964 1928 1074 124 742 856 0 0 944 648 410 612 494 872 366 898 0 0 712 480 454 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 N-Methyl-D-aspartic acid 1882 1084 1154 618 824 0 640 376 330 232 1824 1950 334 1078 1050 980 1234 662 1190 1484 608 774 282 296 654 480 298 580 682 416 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 N1-Acetylspermine 948 2042 574 994 1992 1170 1614 752 636 746 976 1856 0 0 1654 3652 1056 644 1482 380 1534 996 1060 1454 1850 1678 1942 1096 1704 1414 0 0 0 0 2052 0 0 0 0 0 404 1484 1400 0 5322 21234 0 0 1182 2414 13370 2706 10170 22186 8502 15256 8430 5084 1694 6740 N6-Acetyl-L-lysine 250 742 0 0 484 0 204 478 314 0 0 1100 0 0 752 1074 0 292 518 1384 526 0 250 804 556 524 440 440 630 552 0 1300 476 504 0 374 236 280 268 378 340 662 596 0 572 794 0 580 0 584 830 270 558 606 0 680 658 726 428 458 NADH 2764 6484 11218 26036 6152 3792 4902 2156 20394 4188 0 3648 0 0 1964 2476 1628 2730 4178 10536 16156 20152 20308 23366 22150 9758 0 15950 12310 14660 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Naproxen 1144 0 0 758 2056 514 1708 744 920 438 1866 2214 2170 2544 3046 2874 2636 1350 1936 1662 1174 1192 1040 0 1388 1122 0 1036 1184 1180 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Niacinamide 77382 69672 54312 70168 113392 36832 0 89986 92782 45674 87284 21518 22272 46226 102428 114576 34390 56596 21226 20772 119442 105860 119766 52126 108816 103218 47326 0 113042 89288 146 0 0 0 0 0 2996 0 1046 1386 0 512 0 0 668 0 3686 1506 1360 1770 0 0 636 2206 1352 664 9014 1274 1196 0 Nicotinamide ribotide 356 1258 886 1048 640 272 920 1102 228 444 808 1074 234 870 888 916 1048 806 502 736 576 586 684 270 426 326 578 470 344 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Nicotinic acid 1280 1572 0 2148 1234 422 2408 2214 1718 908 1776 2674 934 1456 1286 1432 2040 0 0 0 2784 642 1244 2896 2280 1328 0 1022 1368 1680 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Normetanephrine 1170 3778 1742 5558 8938 1820 8590 2742 2490 4164 1286 8676 2340 4526 9004 11730 10192 3636 5426 15172 7412 6780 6816 5364 4108 3862 3558 5032 4814 6676 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Nutriacholic acid 26356 25950 24660 33312 24362 22568 24088 23548 22262 30814 24108 29064 22820 30298 25596 25650 23470 23660 23224 24236 25996 25776 23442 21996 101618 25428 24710 25410 28286 26408 28360 81918 27546 34442 22566 26944 2208 1970 752 1606 31856 295704 48326 28648 28578 245154 10398 17220 170682 129362 278934 73074 290940 355956 299608 325772 213724 72024 74204 118006 O-Phosphoethanolamine 1164 1174 1474 1304 1292 1188 1172 1514 1364 870 934 1068 1404 1430 946 1178 916 888 1540 750 1196 1308 1604 1078 1156 1006 998 1362 876 1272 862 680 676 858 968 712 764 718 976 906 734 694 770 522 918 676 750 1026 616 500 760 816 762 648 770 552 592 508 646 576 o-Tyrosine 1476 492 552 806 370 0 316 416 342 336 1120 692 420 0 418 570 590 488 348 492 376 302 0 342 0 242 372 420 440 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Oleic acid 472 440 504 522 668 536 0 504 536 368 522 438 348 668 580 534 582 430 394 286 0 346 518 376 490 264 450 0 456 416 416 280 646 372 490 340 300 292 364 0 372 262 384 462 192 562 400 262 196 354 0 286 482 396 498 528 434 640 624 394 Ornithine 420 340 440 242 260 546 240 360 474 542 510 492 286 336 308 382 512 396 324 642 236 662 254 0 524 382 418 468 240 318 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Oxalacetic acid 412 482 540 658 602 742 540 612 596 1094 506 344 0 622 512 420 704 742 570 514 692 646 0 658 542 498 574 646 510 636 178 596 344 0 192 0 634 346 272 228 528 486 500 394 298 364 406 408 442 348 246 534 510 478 524 398 146 430 790 254 Oxoglutaric acid 650 426 578 0 1330 0 1336 436 440 0 1056 830 0 1504 978 1896 0 570 1202 0 1410 1064 524 1126 276 606 0 640 450 1112 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Oxypurinol 598 1322 1102 1980 1688 560 1940 2530 0 2600 888 2690 0 2400 1402 0 0 1946 1516 2116 2010 2080 2392 2192 2258 2238 0 0 2924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 p-Aminobenzoic acid 564 992 668 506 1024 606 1436 816 760 734 744 1224 1192 730 1180 1312 1898 916 1442 1356 816 988 656 1054 1158 1000 1274 900 884 1254 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 p-Cresol 332 538 0 0 800 348 468 426 566 384 360 0 0 520 364 582 0 704 0 0 696 776 472 484 486 554 0 510 534 658 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 p-Octopamine 894 2764 758 2052 1122 1148 2048 2314 1514 2448 922 856 0 1182 1226 1154 1082 1584 604 1064 1398 2086 2112 1132 1386 2342 1822 2854 3376 2512 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Pantothenic acid 14542 51968 18156 63844 95940 16890 94260 38076 37386 59084 21794 80608 28076 58896 96148 99628 92522 43980 68702 127758 77022 75222 86342 78598 65082 50944 50892 63296 66882 67924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Pelargonic acid 318 0 438 522 592 354 408 492 0 552 426 528 518 774 920 540 0 632 748 542 410 566 516 838 720 678 586 426 348 602 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Pentadecanoic acid 374 368 412 414 272 404 170 316 322 142 282 264 354 210 762 542 0 136 260 388 382 216 380 264 360 300 306 346 384 658 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Perillic acid 590 890 638 570 568 620 678 454 598 524 524 440 728 640 516 626 856 744 694 630 720 594 694 632 782 722 964 790 778 670 1044 1026 1030 726 756 962 924 984 738 896 792 798 680 836 660 974 1014 752 1034 816 1002 1116 1004 812 738 812 984 940 720 870 Perillyl alcohol 438 0 576 458 346 424 388 464 622 0 476 454 696 606 304 0 708 380 500 462 382 452 342 402 512 0 726 678 288 0 436 0 608 422 506 442 444 408 590 0 406 0 524 382 366 348 440 468 326 214 480 0 400 0 0 470 316 0 586 502 Phenol 866 0 536 1080 1130 0 1808 1192 1448 1212 958 0 0 1192 1256 1138 0 1302 0 0 1398 1428 1650 0 1270 1314 0 1520 1298 1902 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Phenylacetaldehyde 3052 1510 2212 2220 1902 1144 1680 1856 1430 2312 1042 1516 1436 2236 2064 1394 1410 1580 1864 2300 284 0 404 296 554 532 502 0 0 414 1512 710 1794 1860 2238 1012 1030 1390 1316 1158 1496 1742 2020 1642 2056 2136 1660 864 1390 2672 1000 1016 1058 1446 844 1222 1104 878 734 1398 Phosphocreatine 122 0 198 388 1036 0 602 326 0 0 778 900 742 710 2012 1192 688 316 1014 1062 518 0 512 250 0 320 510 0 238 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Phosphoric acid 370 0 172 340 232 234 186 228 396 0 360 196 0 534 364 564 446 456 0 906 238 392 258 0 308 350 286 478 242 236 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Pipecolic acid 0 590 0 0 230 0 0 706 732 996 0 0 0 250 0 0 0 708 360 0 588 1014 1168 680 766 990 842 1024 914 922 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Pregnenolone 0 404 826 998 782 926 782 588 624 576 0 0 0 0 0 1242 0 0 0 0 762 672 592 668 872 894 0 798 728 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Progesterone 516 550 358 418 0 358 0 560 534 666 0 414 518 396 0 436 366 478 0 0 558 342 512 484 680 330 322 0 0 436 1382 304 1932 1752 756 0 0 0 0 0 1056 678 1204 1998 1032 1136 686 902 372 0 1172 0 914 934 1198 1306 450 736 0 608 Propranolol 0 746 0 162 0 0 378 596 0 1326 0 2004 482 662 1106 1734 3182 1250 1880 2378 0 140 0 226 0 470 558 216 0 266 Pyridine 0 1614 0 652 1162 0 1494 966 712 442 1242 5984 2060 2402 2688 3742 3030 794 2488 4036 1228 1544 1266 1870 936 1948 2360 994 1256 2106 0 714 780 0 0 664 340 228 488 300 662 0 742 0 0 718 0 728 656 666 0 336 0 772 762 796 486 446 486 400 Pyridoxal 890 1342 0 666 1984 0 1364 1314 0 1408 422 2656 904 934 2482 1878 1762 1052 1574 1816 686 638 680 0 560 860 792 532 574 458 622 482 0 540 0 690 640 758 1902 0 4366 434 840 0 860 572 602 848 1172 654 0 1426 1182 324 404 648 806 996 638 426 Pyridoxal 5'-phosphate 532 1270 494 440 2412 0 0 578 0 818 272 1320 0 3052 4862 18264 952 1578 1548 1128 0 0 0 0 0 892 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Pyridoxine 804 0 0 1666 1344 0 1410 2174 1198 1968 988 0 0 0 892 970 0 0 0 0 1360 1134 1726 0 1554 1358 0 1752 1718 1090 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Pyroglutamic acid 618 734 416 732 744 0 582 468 350 672 1172 574 0 0 0 304 432 1036 508 586 0 564 508 498 624 402 602 678 776 288 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Pyrrolidonecarboxylic acid 336 342 160 0 1286 0 890 0 0 660 878 548 466 612 754 598 352 184 256 198 0 300 326 186 322 316 220 0 284 338 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Quercetin 444 1206 438 776 700 630 770 962 580 1060 646 724 0 568 368 524 494 0 878 542 642 512 688 1024 626 828 644 604 684 708 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Quinaldic acid 2902 12846 3866 7390 7772 7080 9490 11036 9714 10400 5078 6894 3096 7126 10268 4716 9356 9096 5382 5226 9978 7560 12732 7782 10828 7934 7402 12860 9996 10178 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Riboflavin 2850 7562 2050 0 3638 2706 3440 5112 4166 4828 1914 4620 2512 2936 3624 3722 4396 4702 3356 4312 6362 6124 6960 5172 4012 7550 7618 8314 7170 7104 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Ribothymidine 672 528 0 686 552 542 846 824 1110 536 694 558 652 800 556 556 720 644 918 432 522 582 554 562 776 526 598 622 670 882 590 492 606 534 524 0 568 336 446 0 468 460 712 608 682 0 498 0 0 364 542 548 0 412 388 558 0 0 648 316 S-Adenosylhomocysteine 5784 706 1740 3168 23898 380 15558 29876 9916 42598 3340 0 0 21966 81608 113006 0 27666 456 0 15136 24496 18582 7568 10320 63616 380 36300 39624 21642 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Saccharopine 0 1642 1284 1630 1628 1148 1540 1218 0 1538 1252 1678 1590 1272 1724 1546 1550 1140 1250 1524 2252 1710 1358 1470 1554 1242 0 1482 2170 2130 1474 1056 1450 1766 1218 1214 792 1006 834 1276 1624 1062 1134 0 1052 956 816 1444 1372 830 1020 910 1148 834 938 1222 862 1064 1176 860 Sepiapterin 0 0 0 344 520 0 708 0 240 762 0 0 0 1562 3280 5544 0 2084 0 0 292 0 474 432 0 262 0 400 538 326 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Spermine 10098 14628 9016 9968 10266 5058 5830 9224 2572 4122 11550 34790 8494 15292 17388 36026 9516 5918 7830 33906 6882 2318 9848 6338 8396 5352 14344 5452 10326 4722 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Sphinganine 15094 2704 10534 41152 7538 5214 4188 5488 1312 2680 8720 1712 2412 29662 3148 7934 3662 4864 590 1670 784 0 470 584 590 860 548 0 330 448 1298 33246 1114 1358 39026 2814 0 9208 4052 3650 8726 101272 47966 47488 21590 419078 5330 2770 84310 122038 107990 46392 86672 79066 98736 64786 94328 59716 61008 67058 Sphingosine 666 490 548 1030 766 472 574 512 400 394 844 642 488 848 864 696 504 520 502 412 764 598 658 430 1006 628 694 598 444 688 802 1212 544 956 724 994 686 600 644 582 866 2154 1022 790 872 0 654 596 1260 1476 1456 720 1436 1342 1450 1352 824 1446 1176 1192 Succinylacetone 1966 4950 2420 4824 4558 1712 7920 4546 2122 4536 4852 5810 0 3982 8090 10330 7056 2698 4160 10656 8378 10164 8810 5360 3882 5024 0 7480 7758 9864 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Symmetric dimethylarginine 490 1472 706 1106 782 676 1308 1266 1394 1390 638 2826 0 1432 1486 2278 2468 1876 2468 3486 1758 1704 1936 1352 1498 1226 1452 1940 2766 2024 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Syringic acid 0 1418 0 0 0 446 400 898 990 1132 0 570 0 0 0 0 322 1208 1786 664 1628 1464 1450 1454 1518 1742 2028 1820 1536 2014 0 952 272 0 0 0 522 588 802 814 0 470 0 0 438 354 548 928 596 440 918 832 802 1344 750 852 598 1180 804 982 Taurine 366 270 276 206 416 542 262 454 278 338 236 276 272 234 336 386 514 392 318 424 400 338 268 290 418 514 314 316 286 750 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 TG(10:0/10:0/10:0)[iso] 332 352 272 480 408 458 402 222 0 0 358 128 568 404 442 308 0 0 290 444 324 320 0 510 390 354 292 0 336 228 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Threonic acid 7316 13562 9612 21096 9692 5246 10186 16426 8358 8170 1756 29366 0 0 10894 14534 8200 10836 5720 9126 9002 2600 8748 4428 11272 1706 3660 4770 4978 2504 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Thymine 1074 1532 1500 1406 1456 1248 930 1106 1246 1044 1732 1120 1468 1462 1752 1348 1186 850 962 652 1936 996 1260 1442 842 1108 1156 1388 1140 952 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Tiglylglycine 400 1050 214 1020 1062 534 552 984 978 500 706 420 430 428 640 358 292 502 618 386 580 482 604 538 650 478 546 760 530 550 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Traumatic acid 1782 966 1078 980 1250 1084 1188 1056 930 1222 984 1028 1374 1370 1202 1406 1628 1298 1340 1270 1192 1114 1488 1386 1080 1232 1342 878 1360 1108 6100 6002 6796 6332 5442 4338 6184 4606 4552 4776 7160 3568 6412 3900 6108 5338 5850 5160 3538 3508 3194 4422 4310 5678 4730 6060 3598 5408 4464 3424 Trimethylamine 11140 29800 10422 7410 12510 5664 23608 13768 18396 7816 19344 35830 10010 4704 26272 26484 16242 16966 34670 26156 34784 53784 38016 46420 26684 31440 28114 47074 50306 70574 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Tyramine 1576 1884 1296 1248 1830 1614 858 1908 2046 830 0 452 2214 2144 1604 1288 396 1920 0 740 1354 1398 836 1306 1350 1122 620 1250 1394 1896 1766 1158 0 1060 2102 1388 1928 2280 1792 1036 3344 1010 2606 0 1418 1092 1638 1140 1124 712 770 1310 1118 816 0 2394 874 1320 1568 430 Umbelliferone 2986 17686 0 416 4262 562 2996 6404 14258 17596 0 2192 372 0 600 1080 0 512 2558 1428 14868 16666 15100 12024 11034 22514 14120 22634 21510 18832 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Ureidosuccinic acid 1210 1308 1122 1366 1264 1406 978 1706 976 974 1166 1800 1132 1056 1004 1552 1144 1038 1382 1648 1332 1542 1266 1452 1148 1754 1258 1204 998 1670 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Uric acid 0 528 740 1374 1142 2060 2204 1398 1562 4604 920 0 0 1936 1976 1040 494 0 0 414 1600 1872 2550 0 638 1134 0 1974 1754 2188 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Uridine 31872 32660 27998 32208 32948 32174 27510 30644 31096 30926 31646 29388 31676 33014 34020 32486 33560 31728 33426 31158 35106 27978 32108 28658 32682 30120 28232 29820 31492 35138 32326 25100 32818 36736 31426 25520 27396 27344 27190 27094 28532 20096 29062 30702 29486 29270 23196 29342 24950 19070 25460 25608 26422 21136 23330 26370 24112 22662 21384 20876 Uridine 5'-monophosphate 502 590 0 344 1366 0 1096 682 654 362 326 2856 0 1902 1892 2074 1616 518 1596 2608 682 1334 832 1726 1024 914 578 872 734 1250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Vaccenic acid 610 610 822 580 550 796 546 398 446 452 570 506 504 810 912 524 636 878 508 632 618 428 486 786 724 488 702 648 704 384 0 742 0 0 0 0 0 0 0 0 0 1650 0 0 0 0 0 0 1336 1542 2144 1322 1090 1514 3120 2752 2052 1852 1368 2362 Xanthine 970 1054 1622 1286 2820 0 1788 1272 720 1002 706 4980 540 1424 578 4526 856 1280 772 2784 830 960 1504 1472 1472 1108 1142 944 1420 1272 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Xanthosine 0 1506 0 0 0 0 0 788 0 0 184 610 0 0 484 0 0 640 1032 784 1236 1494 1086 846 994 738 1026 1430 1290 1534 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1,3-Dimethyluracil 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1012 918 730 820 716 862 850 254 0 0 324 634 944 0 818 894 966 0 0 558 458 344 912 426 968 1106 596 0 740 668 16-Dehydroprogesterone 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 518 0 946 528 0 0 0 0 0 0 460 0 682 568 394 498 0 296 440 0 404 0 450 528 246 416 376 404 278 0 17-Hydroxyprogesterone 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1946 1698 1656 1740 2048 1866 1522 1672 1364 1406 0 1750 1808 1834 1706 1916 1918 1702 1404 1538 1528 1632 2038 1868 1784 1668 2070 2058 1726 1722 17a-Estradiol 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 470 316 0 362 366 0 424 738 262 774 0 404 0 344 326 1154 440 412 776 0 566 744 314 454 0 332 612 356 314 2-Phenylbutyric acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238 398 238 418 424 352 428 456 436 338 496 422 362 238 658 764 322 446 568 578 306 368 530 356 692 478 572 374 0 0 4-Pyridoxic acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 808 926 594 0 818 914 602 0 1594 690 496 0 1100 0 2386 1770 1010 780 516 460 780 542 0 1174 474 884 534 0 0 0 6-Dimethylaminopurine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1028 894 498 1316 722 798 616 722 770 906 762 720 1102 0 890 762 986 620 842 876 434 910 820 878 1060 1298 744 814 802 506 Benzene 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 908 0 0 566 286 0 348 354 524 494 736 0 558 418 730 520 0 704 608 880 600 1002 832 742 1082 668 724 580 864 Cytidine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 418 410 0 3314 4322 912 13834 362 0 0 254 496 0 2640 3124 464 0 3506 1112 0 0 970 294 1140 320 764 D-Lysine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 452 490 332 302 146 270 590 288 320 276 412 312 344 0 276 0 460 556 312 558 476 326 656 340 390 620 450 392 514 240 Daidzein 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 394 528 642 0 0 572 504 484 618 618 940 588 520 696 492 584 486 578 394 432 804 458 606 338 742 424 506 564 506 578 Dihydrothymine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 992 974 708 656 692 492 1130 660 304 780 348 956 1016 0 1020 896 1202 462 548 514 876 748 838 558 1162 814 758 818 972 970 Estriol 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 782 574 796 916 1248 812 876 704 640 762 962 806 946 588 720 814 834 602 888 528 894 602 756 636 908 784 614 952 620 728 Homovanillic acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 656 542 872 0 530 486 520 484 0 480 476 894 1088 0 972 780 638 470 444 784 0 626 538 936 634 502 970 360 674 468 Ibuprofen 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 738 618 636 0 712 872 442 0 0 700 5442 1210 898 0 1156 1414 0 826 1250 858 0 518 652 556 480 1046 1058 0 928 0 Imidazoleacetic acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1138 460 0 1132 914 1014 1170 894 668 608 958 0 1072 1038 896 720 382 898 994 0 628 0 884 562 630 480 396 458 822 744 L-Dopa 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2984 2634 1754 2202 2962 2730 1698 1924 2416 3352 2670 1832 3896 0 2674 2044 2652 1888 2108 1530 1840 1932 2264 1830 2278 2960 2272 3608 2360 1550 Monomethyl glutaric acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 578 0 0 590 814 0 0 682 446 336 596 1246 528 488 748 1432 0 280 816 1006 288 0 0 424 664 676 536 0 490 548 N-Methylhydantoin 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 418 508 344 452 0 0 0 0 0 0 512 704 0 0 946 0 236 440 1094 482 560 748 636 822 406 764 438 792 0 Stearic acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 618 0 0 0 0 0 0 0 0 0 914 0 0 0 858 0 0 550 836 954 728 1016 830 0 1498 966 698 648 1040 Terephthalic acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1062 0 0 0 0 0 0 0 0 0 3376 0 0 0 1288 0 0 848 0 2102 718 2464 3250 2366 2790 2672 842 1068 1452 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name RT [min] m/z meas. M meas. 1,3,5-Trimethoxybenzene 20.88 169.07945 168.07217 1,3,7-Trimethyluric acid 19.52 211.08951 210.08223 17-Epiestriol 12.08 289.1763 288.16902 2'-Deoxyguanosine 5'-monophosphate 5.29 348.06871 347.06144 2,3-Diaminopropionic acid 12.32 105.06947 104.06219 2,4-Diaminobutyric acid 13.31 119.08517 118.07789 2,4-Dichlorophenol 2 162.96843 161.96116 2,5-Furandicarboxylic acid 2.31 157.01277 156.0055 2-Amino-3-phosphonopropionic acid 1.07 170.02102 169.01375 2-Ethyl-2-hydroxybutyric acid 6.49 133.08548 132.0782 2-Furoylglycine 18.18 170.04194 169.03467 2-Hydroxy-3-methylbutyric acid 5.24 119.07223 118.06496 2-Hydroxyadenine 4.76 152.05622 151.04894 2-Oxoarginine 15.22 174.091 173.08372 3,4,5-Trimethoxycinnamic acid 8.43 239.08808 238.08081 3-Hexenedioic acid 2.16 145.04917 144.04189 3-Hydroxyanthranilic acid 2.54 154.04713 153.03985 3-Methylindole 6.07 132.08037 131.07309 3-Nitrotyrosine 1.84 227.06187 226.05459 4-Aminohippuric acid 5.06 195.07336 194.06608 4-Methylcatechol 15.21 125.05935 124.05208 5'-Methylthioadenosine 5.88 298.09549 297.08818 5-Aminolevulinic acid 1.75 132.0651 131.05782 5-Dodecenoic acid 13.9 199.16908 198.1618 5-Hydroxy-L-tryptophan 4.64 221.09133 220.08405 5-Hydroxylysine 15.21 163.11136 162.10408 5-Hydroxytryptophol 1.96 178.08579 177.07852 5-Methoxytryptophol 9.69 192.10146 191.09419 5-Methylcytidine 2.28 258.10835 257.10107 5-Phenylvaleric acid 12.63 179.10628 178.099 7-Methylguanosine 12.02 299.12159 298.11432 8,11,14-Eicosatrienoic acid 20.9 307.25929 306.25201 Adenine 2.16 136.06137 135.05409 Adenosine 4.66 268.10283 267.09556 Adenosine 3',5'-diphosphate 1.44 428.03531 427.02803 Adenosine monophosphate 6 348.06894 347.06166 Adenosine triphosphate 1.53 508.00143 506.99415 Adenylsuccinic acid 4.87 464.07994 463.07266 ADP 5.12 428.03523 427.02795 All-trans-retinoic acid 0.84 301.21058 300.2033 Allantoic acid 0.85 177.06034 176.05306 Allyl isothiocyanate 1.55 100.02106 99.01379 Alpha-Aspartyl-lysine 15.65 262.14272 261.13544 Alpha-hydroxyhippuric acid 2.17 196.06087 195.05359 Alpha-N-phenylacetyl-L-glutamine 8.59 265.117 264.10973 Aminoadipic acid 1.82 162.07567 161.06839 Androstenedione 0.89 287.1969 286.18963 Aniline 7.03 94.06457 93.05729 Aspartame 6.46 295.12749 294.12021 Aspartyl-lysine 20.51 262.13337 261.1261 Aspirin 8.97 181.04661 180.03934 Atenolol 15.01 267.17094 266.16366 Azelaic acid 15.22 189.11348 188.1062 Benzenebutanoic acid 11.1 147.08007 164.08334 Benzoic acid 12.51 123.04357 122.0363 Betaine 1.21 118.08588 117.07861 Biotin 0.3 245.09859 244.09131 Canavanine 7.71 177.09911 176.09183 Capric acid 14.44 173.15314 172.14586 Chalcone 18.52 209.10285 208.09557 Chenodeoxycholic acid 20.28 393.29635 392.28907 Chlorpheniramine 2.3 275.13356 274.12628 Citicoline 1.26 489.11322 488.106 Citric acid 2.3 193.03374 192.02648 Cotinine 8.22 177.10186 176.09459 Creatine 1.24 132.0764 131.06912 Creatinine 1.22 114.06583 113.05855 Cyclic AMP 4.72 330.05859 329.05131 Cytidine monophosphate 1.46 346.03964 323.05047 Cytidine triphosphate 1.46 483.99191 482.98464 Cytosine 1.45 112.05014 111.04287 D-Arginine 1.09 175.11841 174.11113 D-Cysteine 9.1 122.02651 121.01923 D-Glucurono-6,3-lactone 2.05 177.03311 176.02584 Deoxycytidine 1.67 228.09693 227.08965 Diaminopimelic acid 10.13 191.10372 190.09645 DL-2-aminooctanoic acid 1.87 160.13276 159.12548 DL-Homocystine 13.75 269.05985 268.05257 Dodecanoic acid 16.25 201.18436 200.17709 DUMP 2.05 309.048 308.04073 Elaidic acid 0.38 283.26247 282.25519 Epiandrosterone 15.96 291.22855 290.22128 Estradiol 16.13 273.18375 272.17647 Ethanolamine 13.75 62.05972 61.05244 FAD 6 786.16203 785.15476 Flavin mononucleotide 6.42 457.11058 456.1033 Gamma-Glutamylcysteine 6.14 251.06867 250.06157 Gluconolactone 4.9 179.0481 178.04082 Glutathione 2.19 308.08978 307.0825 Glycerophosphocholine 1.13 258.109 257.10172 Glycine 7.51 76.03895 75.03167 Guaifenesin 9.03 199.09356 198.08629 Guanidine 1.05 60.05534 59.04806 Guanidinosuccinic acid 10.12 176.07006 175.06272 Guanine 2.16 152.05624 151.04896 Guanosine 4.77 284.0977 283.09042 Guanosine 5'-diphosphate 1.79 444.03035 443.02307 Guanosine 5'-triphosphate 1.99 523.9967 522.98943 Guanosine monophosphate 2.16 364.06394 363.05666 Hippuric acid 7.02 180.06496 179.05763 Homocysteine 1.22 136.04776 135.04049 Hydrocinnamic acid 18.62 151.06883 150.06155 Hydroxyphenyllactic acid 12.5 183.06556 182.05828 Hyodeoxycholic acid 18.14 393.29636 392.28908 Hypoxanthine 2.35 137.04545 136.03817 Indole 6.06 118.06467 117.05739 Indoleacetic acid 9.1 176.07 175.06272 Indoleacrylic acid 6.07 188.07007 187.0628 Indolelactic acid 5.47 206.08386 205.07658 Inosine 4.77 269.08694 268.07966 Isovalerylcarnitine 6.6 246.16899 245.16199 L-Acetylcarnitine 2.16 204.12233 203.11505 L-Alanine 5.54 90.05449 89.04731 L-Arginine 7.14 175.11833 174.11105 L-Aspartyl-L-phenylalanine 8.12 281.11197 280.10469 L-Carnitine 1.17 162.11201 161.10473 L-Cystine 1.16 241.02842 240.02115 L-Fucose 8.29 165.07524 164.06796 L-Glutamine 1.35 147.07619 146.06891 L-Histidine 7.19 156.07761 155.07033 L-Kynurenine 5.23 209.09132 208.08405 L-Leucine 3.22 132.10154 131.09426 L-Malic acid 12.65 135.02892 134.02164 L-Methionine 2.16 150.05787 149.0506 L-Norleucine 6.04 132.10156 131.09429 L-Phenylalanine 5.25 166.08579 165.07851 L-Proline 8.7 116.07015 115.06288 L-Tryptophan 6.07 205.09644 204.08937 L-Valine 1.76 118.08589 117.07862 Leucinic acid 6.24 133.08557 132.07829 Levulinic acid 5.25 117.05678 116.04951 Linoleic acid 13.94 281.24633 280.23906 m-Coumaric acid 12.5 165.05419 164.04692 Medroxyprogesterone 16.32 345.23778 344.2305 Methylglutaric acid 8.29 147.06504 146.05777 Methylhippuric acid 7.51 216.06238 193.07318 Methylmalonic acid 1.97 119.0349 118.02763 Metoprolol 11.53 268.18725 267.17997 Myristic acid 0.4 229.21556 228.20828 N-Acetyl-L-alanine 4.97 132.06516 131.05789 N-Acetyl-L-aspartic acid 8.21 176.05376 175.04648 N-Acetyl-L-phenylalanine 9.99 208.09601 207.08873 N-Acetyl-L-tyrosine 5.53 224.08848 223.08121 N-Acetylputrescine 1.53 131.11757 130.11029 N-Methyl-a-aminoisobutyric acid 5.13 118.08594 117.07867 N-Methyl-D-aspartic acid 4.78 148.06006 147.05278 N1-Acetylspermine 0.82 245.23267 244.22539 N6-Acetyl-L-lysine 1.98 189.12309 188.11581 NADH 4.64 333.5682 665.12184 Naproxen 2.18 231.09675 230.08948 Niacinamide 2.22 123.05493 122.04766 Nicotinamide ribotide 1.48 335.06272 334.05544 Nicotinic acid 2.11 124.03895 123.03167 Normetanephrine 5.53 184.09621 183.08893 Nutriacholic acid 20.18 413.26501 390.27583 O-Phosphoethanolamine 13.66 142.02436 141.01708 o-Tyrosine 5.42 182.08062 181.07335 Oleic acid 11.54 283.26479 282.25752 Ornithine 11.5 133.1008 132.09353 Oxalacetic acid 2.02 133.00739 132.00011 Oxoglutaric acid 2.31 147.02844 146.02113 Oxypurinol 2.63 153.03885 152.03157 p-Aminobenzoic acid 1.2 138.05259 137.04509 p-Cresol 3.41 109.0644 108.05713 p-Octopamine 3.22 154.0835 153.07623 Pantothenic acid 5.53 242.09887 219.10994 Pelargonic acid 13.46 159.13754 158.13027 Pentadecanoic acid 0.4 243.2317 242.22442 Perillic acid 7.48 167.10386 166.09659 Perillyl alcohol 13.82 153.12695 152.11967 Phenol 3.47 95.04869 94.04142 Phenylacetaldehyde 12.32 121.06455 120.05727 Phosphocreatine 1.25 212.04226 211.03499 Phosphoric acid 1.34 98.98376 97.97648 Pipecolic acid 7.19 130.08596 129.07868 Pregnenolone 4.5 317.2536 316.24632 Progesterone 16.86 315.22812 314.22084 Propranolol 11.35 260.16679 259.15951 Pyridine 2.21 80.04908 79.0418 Pyridoxal 4.66 168.06282 167.05554 Pyridoxal 5'-phosphate 2.27 248.03102 247.02375 Pyridoxine 2.64 170.08079 169.07351 Pyroglutamic acid 6.15 130.04946 129.04218 Pyrrolidonecarboxylic acid 6.54 130.04943 129.04216 Quercetin 2.45 303.05483 302.04755 Quinaldic acid 8.22 174.05779 173.05052 Riboflavin 6.82 377.14419 376.13684 Ribothymidine 13.86 259.09303 258.08576 S-Adenosylhomocysteine 4.49 385.12764 384.12037 Saccharopine 15.35 277.13995 276.13268 Sepiapterin 4.04 238.0925 237.08522 Spermine 0.88 203.22235 202.21507 Sphinganine 11.89 302.30422 301.29712 Sphingosine 13.26 300.28846 299.28118 Succinylacetone 4.62 159.06473 158.05745 Symmetric dimethylarginine 1.35 203.14956 202.14228 Syringic acid 6.32 199.05691 198.04963 Taurine 13.76 126.01614 125.00886 TG(10:0/10:0/10:0)[iso] 20.18 555.45968 554.4524 Threonic acid 4.78 137.04538 136.0381 Thymine 13.66 127.04994 126.04267 Tiglylglycine 0.76 158.08083 157.07356 Traumatic acid 8.19 229.14017 228.1329 Trimethylamine 2.16 60.08048 59.0732 Tyramine 6.47 138.09099 137.08371 Umbelliferone 5.88 163.04181 162.03452 Ureidosuccinic acid 12.78 177.05415 176.04688 Uric acid 2.27 169.03513 168.02785 Uridine 12.78 245.0775 244.07023 Uridine 5'-monophosphate 1.75 325.04174 324.03446 Vaccenic acid 16.31 283.26222 282.25494 Xanthine 5.05 153.04027 152.033 Xanthosine 7.56 285.08913 284.08185 1,3-Dimethyluracil 10.92 141.06962 140.06234 16-Dehydroprogesterone 17.43 313.21388 312.2066 17-Hydroxyprogesterone 8.96 331.22332 330.21605 17a-Estradiol 6.93 273.18096 272.17368 2-Phenylbutyric acid 8.95 165.0906 164.08332 4-Pyridoxic acid 2.2 184.05786 183.05058 6-Dimethylaminopurine 1.16 164.09152 163.08424 Benzene 13.67 79.05383 78.04655 Cytidine 9.14 244.09407 243.08679 D-Lysine 11.5 147.11625 146.10897 Daidzein 8.63 255.0582 254.05093 Dihydrothymine 10.48 129.06912 128.06185 Estriol 12.97 289.17716 288.16988 Homovanillic acid 12.51 183.06548 182.0582 Ibuprofen 10.53 207.14091 206.13363 Imidazoleacetic acid 13.66 127.05009 126.04281 L-Dopa 5.36 198.07355 197.06628 Monomethyl glutaric acid 12.34 147.06494 146.05766 N-Methylhydantoin 15.65 115.05381 114.04653 Stearic acid 20.51 285.27847 284.2712 Terephthalic acid 20.17 167.03366 166.02639 METABOLITES_END #END