#METABOLOMICS WORKBENCH Sethjparker_20250618_070304 DATATRACK_ID:6057 STUDY_ID:ST003996 ANALYSIS_ID:AN006586 PROJECT_ID:PR002501 VERSION 1 CREATED_ON June 20, 2025, 9:22 am #PROJECT PR:PROJECT_TITLE Metabolomics analysis of SNAT2-deficient cells: implications for the discovery PR:PROJECT_TITLE of selective transporter inhibitors PR:PROJECT_TYPE Manuscript PR:PROJECT_SUMMARY Amino acid uptake by the solute carrier family of transporter proteins is PR:PROJECT_SUMMARY critical to support cell metabolism, and inhibition of transporter activity PR:PROJECT_SUMMARY represents a tractable strategy to restrict nutrient availability to cancer PR:PROJECT_SUMMARY cells. A small molecule inhibitor of the sodium-coupled neutral amino acid PR:PROJECT_SUMMARY transporter 2 (SNAT2), PR:PROJECT_SUMMARY 3-(N-methyl(4-methylphenyl)sulfonamido)-N-(2-trifluoromethylbenzyl)thiophene-2-carboxamide PR:PROJECT_SUMMARY (MMTC/57E), was recently identified and was shown to inhibit cell proliferation PR:PROJECT_SUMMARY when combined with glucose transport inhibitors in breast and pancreatic cancer PR:PROJECT_SUMMARY cell lines. In this study, we use mass spectrometry-based metabolomics and PR:PROJECT_SUMMARY establish cell-based assays for the SNAT2 transporter. We show that SNAT2 PR:PROJECT_SUMMARY knockout cells have significant defects in amino acid availability. Using our PR:PROJECT_SUMMARY established assays, we fail to observe that MMTC/57E inhibits SNAT2 activity PR:PROJECT_SUMMARY likely due to its poor solubility. PR:INSTITUTE University of British Columbia PR:DEPARTMENT Biochemistry & Molecular Biology PR:LABORATORY Parker laboratory PR:LAST_NAME Parker PR:FIRST_NAME Seth PR:ADDRESS 950 W 28th Ave, Vancouver, British Columbia, V6H 0B3, Canada PR:EMAIL seth.parker@bcchr.ca PR:PHONE 6048753121 #STUDY ST:STUDY_TITLE Metabolomics analysis of MMTC/57E or MeAIB treated SNAT2-expressing cells ST:STUDY_TITLE relative to SNAT2-knockout cells or those treated with vehicle. ST:STUDY_SUMMARY Metabolite analysis of HY15549 cells expressing a dox-inducible SNAT2 cDNA with ST:STUDY_SUMMARY deletion of endogenous Snat2 treated with MMTC/57E, MeAIB, or vehicle. Analysis ST:STUDY_SUMMARY was performed after a total of 24-hours. Each independent experiment was ST:STUDY_SUMMARY performed on an independent batch of cells. For each experiment, cells were ST:STUDY_SUMMARY plated with or without doxycycline (0.5 micrograms/mL). After approximately 5-6 ST:STUDY_SUMMARY hours to allow the cells to attached, the cells were then treated with either ST:STUDY_SUMMARY MMTC/57E, MeAIB, or vehicle for 18-hours. Metabolites were extracted by adding 1 ST:STUDY_SUMMARY mL of ice cold 80% methanol containing internal, isotope-labeled amino acid ST:STUDY_SUMMARY standards. Metabolites were concentrated using a SpeedVac until dry. Metabolites ST:STUDY_SUMMARY were reconstituted into 50 µL of water, vortexed, centrifuged, and transferred ST:STUDY_SUMMARY to vials for analysis by LCMS. LCMS was performed using a ZIC-pHILIC LC column ST:STUDY_SUMMARY coupled to a Vanquish LC and a flow gradient consisting of 10 mM ammonium ST:STUDY_SUMMARY carbonate in water and pure acetonitrile. The LC was coupled to an Exploris 240 ST:STUDY_SUMMARY mass spectrometer operated in a polarity switching data-dependent Top 5 mode. ST:STUDY_SUMMARY Full MS scan parameters for both positive and negative mode were set to 67-1000 ST:STUDY_SUMMARY m/z at a resolution of 120k and ddMS2 were collected at a resolution of 30k. ST:INSTITUTE University of British Columbia ST:DEPARTMENT Biochemistry & Molecular Biology ST:LABORATORY Parker laboratory ST:LAST_NAME Parker ST:FIRST_NAME Seth ST:ADDRESS 950 W 28th Ave, Vancouver, British Columbia, V6H 0B3, Canada ST:EMAIL seth.parker@bcchr.ca ST:PHONE 6048753121 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENDER 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 1 KO_57E_10microM_1 Factor:SNAT2-KO | Sample source:HY15549 Cell number (x1e6)=0.80375; RAW_FILE_NAME(Raw file name)=HYiSN2_noDox_57E10_1.raw SUBJECT_SAMPLE_FACTORS 2 KO_57E_10microM_2 Factor:SNAT2-KO | Sample source:HY15549 Cell number (x1e6)=0.80375; RAW_FILE_NAME(Raw file name)=HYiSN2_noDox_57E10_2.raw SUBJECT_SAMPLE_FACTORS 3 KO_57E_10microM_3 Factor:SNAT2-KO | Sample source:HY15549 Cell number (x1e6)=0.701; RAW_FILE_NAME(Raw file name)=HYiSN2_noDox_57E10_3.raw SUBJECT_SAMPLE_FACTORS 4 KO_57E_10microM_4 Factor:SNAT2-KO | Sample source:HY15549 Cell number (x1e6)=0.701; RAW_FILE_NAME(Raw file name)=HYiSN2_noDox_57E10_4.raw SUBJECT_SAMPLE_FACTORS 5 KO_57E_10microM_5 Factor:SNAT2-KO | Sample source:HY15549 Cell number (x1e6)=0.63825; RAW_FILE_NAME(Raw file name)=HYiSN2_noDox_57E10_5.raw SUBJECT_SAMPLE_FACTORS 6 KO_57E_10microM_6 Factor:SNAT2-KO | Sample source:HY15549 Cell number (x1e6)=0.63825; RAW_FILE_NAME(Raw file name)=HYiSN2_noDox_57E10_6.raw SUBJECT_SAMPLE_FACTORS 7 KO_control_1 Factor:SNAT2-KO | Sample source:HY15549 Cell number (x1e6)=0.88725; RAW_FILE_NAME(Raw file name)=HYiSN2_noDox_control_1.raw SUBJECT_SAMPLE_FACTORS 8 KO_control_2 Factor:SNAT2-KO | Sample source:HY15549 Cell number (x1e6)=0.88725; RAW_FILE_NAME(Raw file name)=HYiSN2_noDox_control_2.raw SUBJECT_SAMPLE_FACTORS 9 KO_control_3 Factor:SNAT2-KO | Sample source:HY15549 Cell number (x1e6)=0.61325; RAW_FILE_NAME(Raw file name)=HYiSN2_noDox_control_3.raw SUBJECT_SAMPLE_FACTORS 10 KO_control_4 Factor:SNAT2-KO | Sample source:HY15549 Cell number (x1e6)=0.61325; RAW_FILE_NAME(Raw file name)=HYiSN2_noDox_control_4.raw SUBJECT_SAMPLE_FACTORS 11 KO_control_5 Factor:SNAT2-KO | Sample source:HY15549 Cell number (x1e6)=0.63775; RAW_FILE_NAME(Raw file name)=HYiSN2_noDox_control_6.raw SUBJECT_SAMPLE_FACTORS 12 KO_DMSO_1 Factor:SNAT2-KO | Sample source:HY15549 Cell number (x1e6)=0.76675; RAW_FILE_NAME(Raw file name)=HYiSN2_noDox_DMSO_1.raw SUBJECT_SAMPLE_FACTORS 13 KO_DMSO_2 Factor:SNAT2-KO | Sample source:HY15549 Cell number (x1e6)=0.76675; RAW_FILE_NAME(Raw file name)=HYiSN2_noDox_DMSO_2.raw SUBJECT_SAMPLE_FACTORS 14 KO_DMSO_3 Factor:SNAT2-KO | Sample source:HY15549 Cell number (x1e6)=0.65375; RAW_FILE_NAME(Raw file name)=HYiSN2_noDox_DMSO_3.raw SUBJECT_SAMPLE_FACTORS 15 KO_DMSO_4 Factor:SNAT2-KO | Sample source:HY15549 Cell number (x1e6)=0.65375; RAW_FILE_NAME(Raw file name)=HYiSN2_noDox_DMSO_4.raw SUBJECT_SAMPLE_FACTORS 16 KO_DMSO_5 Factor:SNAT2-KO | Sample source:HY15549 Cell number (x1e6)=0.6405; RAW_FILE_NAME(Raw file name)=HYiSN2_noDox_DMSO_5.raw SUBJECT_SAMPLE_FACTORS 17 KO_DMSO_6 Factor:SNAT2-KO | Sample source:HY15549 Cell number (x1e6)=0.6405; RAW_FILE_NAME(Raw file name)=HYiSN2_noDox_DMSO_6.raw SUBJECT_SAMPLE_FACTORS 18 KO_MeAIB_10mM_1 Factor:SNAT2-KO | Sample source:HY15549 Cell number (x1e6)=0.56; RAW_FILE_NAME(Raw file name)=HYiSN2_noDox_M10_1.raw SUBJECT_SAMPLE_FACTORS 19 KO_MeAIB_10mM_2 Factor:SNAT2-KO | Sample source:HY15549 Cell number (x1e6)=0.56; RAW_FILE_NAME(Raw file name)=HYiSN2_noDox_M10_2.raw SUBJECT_SAMPLE_FACTORS 20 KO_MeAIB_10mM_3 Factor:SNAT2-KO | Sample source:HY15549 Cell number (x1e6)=0.4255; RAW_FILE_NAME(Raw file name)=HYiSN2_noDox_M10_3.raw SUBJECT_SAMPLE_FACTORS 21 KO_MeAIB_10mM_4 Factor:SNAT2-KO | Sample source:HY15549 Cell number (x1e6)=0.4255; RAW_FILE_NAME(Raw file name)=HYiSN2_noDox_M10_4.raw SUBJECT_SAMPLE_FACTORS 22 KO_MeAIB_10mM_5 Factor:SNAT2-KO | Sample source:HY15549 Cell number (x1e6)=0.46375; RAW_FILE_NAME(Raw file name)=HYiSN2_noDox_M10_5.raw SUBJECT_SAMPLE_FACTORS 23 KO_MeAIB_10mM_6 Factor:SNAT2-KO | Sample source:HY15549 Cell number (x1e6)=0.46375; RAW_FILE_NAME(Raw file name)=HYiSN2_noDox_M10_6.raw SUBJECT_SAMPLE_FACTORS 24 WT_57E_10microM_1 Factor:SNAT2-WT | Sample source:HY15549 Cell number (x1e6)=0.8215; RAW_FILE_NAME(Raw file name)=HYiSN2_wDox_57E10_1.raw SUBJECT_SAMPLE_FACTORS 25 WT_57E_10microM_2 Factor:SNAT2-WT | Sample source:HY15549 Cell number (x1e6)=0.8215; RAW_FILE_NAME(Raw file name)=HYiSN2_wDox_57E10_2.raw SUBJECT_SAMPLE_FACTORS 26 WT_57E_10microM_3 Factor:SNAT2-WT | Sample source:HY15549 Cell number (x1e6)=0.62775; RAW_FILE_NAME(Raw file name)=HYiSN2_wDox_57E10_3.raw SUBJECT_SAMPLE_FACTORS 27 WT_57E_10microM_4 Factor:SNAT2-WT | Sample source:HY15549 Cell number (x1e6)=0.62775; RAW_FILE_NAME(Raw file name)=HYiSN2_wDox_57E10_4.raw SUBJECT_SAMPLE_FACTORS 28 WT_57E_10microM_5 Factor:SNAT2-WT | Sample source:HY15549 Cell number (x1e6)=0.6195; RAW_FILE_NAME(Raw file name)=HYiSN2_wDox_57E10_5.raw SUBJECT_SAMPLE_FACTORS 29 WT_57E_10microM_6 Factor:SNAT2-WT | Sample source:HY15549 Cell number (x1e6)=0.6195; RAW_FILE_NAME(Raw file name)=HYiSN2_wDox_57E10_6.raw SUBJECT_SAMPLE_FACTORS 30 WT_control_1 Factor:SNAT2-WT | Sample source:HY15549 Cell number (x1e6)=0.90075; RAW_FILE_NAME(Raw file name)=HYiSN2_wDox_control_1.raw SUBJECT_SAMPLE_FACTORS 31 WT_control_2 Factor:SNAT2-WT | Sample source:HY15549 Cell number (x1e6)=0.90075; RAW_FILE_NAME(Raw file name)=HYiSN2_wDox_control_2.raw SUBJECT_SAMPLE_FACTORS 32 WT_control_3 Factor:SNAT2-WT | Sample source:HY15549 Cell number (x1e6)=0.52425; RAW_FILE_NAME(Raw file name)=HYiSN2_wDox_control_3.raw SUBJECT_SAMPLE_FACTORS 33 WT_control_4 Factor:SNAT2-WT | Sample source:HY15549 Cell number (x1e6)=0.52425; RAW_FILE_NAME(Raw file name)=HYiSN2_wDox_control_4.raw SUBJECT_SAMPLE_FACTORS 34 WT_control_5 Factor:SNAT2-WT | Sample source:HY15549 Cell number (x1e6)=0.71575; RAW_FILE_NAME(Raw file name)=HYiSN2_wDox_control_5.raw SUBJECT_SAMPLE_FACTORS 35 WT_control_6 Factor:SNAT2-WT | Sample source:HY15549 Cell number (x1e6)=0.71575; RAW_FILE_NAME(Raw file name)=HYiSN2_wDox_control_6.raw SUBJECT_SAMPLE_FACTORS 36 WT_DMSO_1 Factor:SNAT2-WT | Sample source:HY15549 Cell number (x1e6)=1.04; RAW_FILE_NAME(Raw file name)=HYiSN2_wDox_DMSO_1.raw SUBJECT_SAMPLE_FACTORS 37 WT_DMSO_2 Factor:SNAT2-WT | Sample source:HY15549 Cell number (x1e6)=1.04; RAW_FILE_NAME(Raw file name)=HYiSN2_wDox_DMSO_2.raw SUBJECT_SAMPLE_FACTORS 38 WT_DMSO_3 Factor:SNAT2-WT | Sample source:HY15549 Cell number (x1e6)=0.5525; RAW_FILE_NAME(Raw file name)=HYiSN2_wDox_DMSO_3.raw SUBJECT_SAMPLE_FACTORS 39 WT_DMSO_4 Factor:SNAT2-WT | Sample source:HY15549 Cell number (x1e6)=0.5525; RAW_FILE_NAME(Raw file name)=HYiSN2_wDox_DMSO_4.raw SUBJECT_SAMPLE_FACTORS 40 WT_DMSO_5 Factor:SNAT2-WT | Sample source:HY15549 Cell number (x1e6)=0.64775; RAW_FILE_NAME(Raw file name)=HYiSN2_wDox_DMSO_5.raw SUBJECT_SAMPLE_FACTORS 41 WT_DMSO_6 Factor:SNAT2-WT | Sample source:HY15549 Cell number (x1e6)=0.64775; RAW_FILE_NAME(Raw file name)=HYiSN2_wDox_DMSO_6.raw SUBJECT_SAMPLE_FACTORS 42 WT_MeAIB_10mM_1 Factor:SNAT2-WT | Sample source:HY15549 Cell number (x1e6)=0.6015; RAW_FILE_NAME(Raw file name)=HYiSN2_wDox_M10_1.raw SUBJECT_SAMPLE_FACTORS 43 WT_MeAIB_10mM_2 Factor:SNAT2-WT | Sample source:HY15549 Cell number (x1e6)=0.6015; RAW_FILE_NAME(Raw file name)=HYiSN2_wDox_M10_2.raw SUBJECT_SAMPLE_FACTORS 44 WT_MeAIB_10mM_3 Factor:SNAT2-WT | Sample source:HY15549 Cell number (x1e6)=0.525; RAW_FILE_NAME(Raw file name)=HYiSN2_wDox_M10_3.raw SUBJECT_SAMPLE_FACTORS 45 WT_MeAIB_10mM_4 Factor:SNAT2-WT | Sample source:HY15549 Cell number (x1e6)=0.525; RAW_FILE_NAME(Raw file name)=HYiSN2_wDox_M10_4.raw SUBJECT_SAMPLE_FACTORS 46 WT_MeAIB_10mM_5 Factor:SNAT2-WT | Sample source:HY15549 Cell number (x1e6)=0.64975; RAW_FILE_NAME(Raw file name)=HYiSN2_wDox_M10_5.raw SUBJECT_SAMPLE_FACTORS 47 WT_MeAIB_10mM_6 Factor:SNAT2-WT | Sample source:HY15549 Cell number (x1e6)=0.64975; RAW_FILE_NAME(Raw file name)=HYiSN2_wDox_M10_6.raw #COLLECTION CO:COLLECTION_SUMMARY Metabolites from each well of cultured cells were extracted by adding 1 mL of CO:COLLECTION_SUMMARY 80% methanol containing internal isotopic standards and scraping. Supernatant CO:COLLECTION_SUMMARY was transferred to a 1.5 mL tube and vortexed for ~10 minutes at 4oC. After CO:COLLECTION_SUMMARY centrifugation to pellet insolubles, 900 µL was transferred to a new tube and CO:COLLECTION_SUMMARY dried using a SpeedVac before reconstitution in water and LCMS analysis. CO:SAMPLE_TYPE Pancreas #TREATMENT TR:TREATMENT_SUMMARY MMTC/57E at 10 microM or MeAIB at 10 mM. Vehicle for 57E was DMSO and water for TR:TREATMENT_SUMMARY MeAIB. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Dried samples were reconstituted in 50 µL of HPLC-grade water. Samples were SP:SAMPLEPREP_SUMMARY vortexed for ~10 minutes, then centrifuged at 21,000 x g for 15 min at 4°C. 40 SP:SAMPLEPREP_SUMMARY microliters were transferred to LC vials containing glass inserts for analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Merck SeQuant ZIC-pHILIC (150 x 2.1mm,5um) CH:SOLVENT_A 100% Water; 10 mM Ammonium Carbonate, pH 9.0 CH:SOLVENT_B 100% Acetonitrile CH:FLOW_GRADIENT 80-20%B (0-30 min), 20-20%B (30-40 minute), and 20-80%B (40-40.5 minute); the LC CH:FLOW_GRADIENT column was re-equilibrated using 80-80%B from 40.5-52 minute before subsequent CH:FLOW_GRADIENT injections CH:FLOW_RATE 100 uL/min CH:COLUMN_TEMPERATURE 25°C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Exploris 240 MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS The LC was coupled to a Thermo Scientific Exploris 240 mass spectrometer MS:MS_COMMENTS operating in heated electrospray ionization mode (HESI) for analysis. The MS:MS_COMMENTS following parameters were set for HESI: spray voltage 3.4 kV (positive) and 2 kV MS:MS_COMMENTS (negative), static spray voltage, sheath gas 25, aux gas 5, sweep gas 0.5, ion MS:MS_COMMENTS transfer tube temperature 320°C, and vaporizer temperature 75°C. The global MS:MS_COMMENTS parameters included an expected peak width of 20 seconds, mild trapping, and a MS:MS_COMMENTS default charge state of 1. A 40-min polarity switching data-dependent Top 5 MS:MS_COMMENTS method was used for positive mode and a data-dependent Top 3 method was used for MS:MS_COMMENTS negative mode. Full MS scan parameters for both positive and negative modes were MS:MS_COMMENTS set as follows: scan range 67-1000 m/z collected in profile mode, Orbitrap MS:MS_COMMENTS resolution 120,000, RF lens 70%, AGC target of 300%, and maximum injection time MS:MS_COMMENTS set to automatic. ddMS2 for positive mode were collected in centroid mode at an MS:MS_COMMENTS Orbitrap resolution of 30,000, isolation window of 1.5 m/z, an AGC target set to MS:MS_COMMENTS standard, a maximum injection time set to automatic, and a normalized collision MS:MS_COMMENTS energy set to 10%, 30%, and 80%. ddMS2 for negative mode were collected in MS:MS_COMMENTS centroid mode at an Orbitrap resolution of 30,000, isolation window of 2 m/z, an MS:MS_COMMENTS AGC target set to standard, a maximum injection time set to automatic, and a MS:MS_COMMENTS normalized collision energy set to 30%. For both positive and negative ddMS2, we MS:MS_COMMENTS applied an intensity threshold of 5e4 and a dynamic exclusion of 5 ppm for 10 MS:MS_COMMENTS seconds, excluding isotopes. A targeted selected ion monitoring (tSIM) scan was MS:MS_COMMENTS also included for pipecolate and P6C/P2C, and the retention time ranges were MS:MS_COMMENTS based on elution of authentic standards (pipecolate) or from positive samples MS:MS_COMMENTS (Aldh7a1-deficient tissues). The tSIM scan for pipecolate was collected from MS:MS_COMMENTS 8-12 minutes in negative mode at an isolation window of 4 m/z (for metabolomics) MS:MS_COMMENTS or 18 m/z (for isotope-tracing experiments, to include m/z shifts), an Orbitrap MS:MS_COMMENTS resolution of 120,000, a RF lens at 70%, an automatic maximum injection time, MS:MS_COMMENTS and collected in profile mode. The tSIM scan for P6C/P2C was collected from 6-10 MS:MS_COMMENTS minutes in positive mode at an isolation window of 4 m/z (for metabolomics) or MS:MS_COMMENTS 18 m/z (for isotope-tracing experiments, to include m/z shifts), an Orbitrap MS:MS_COMMENTS resolution of 120,000, a RF lens at 70%, an automatic maximum injection time, MS:MS_COMMENTS and collected in profile mode. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS ion counts MS_METABOLITE_DATA_START Samples WT_control_1 WT_control_2 WT_control_3 WT_control_4 WT_control_5 WT_control_6 KO_control_1 KO_control_2 KO_control_3 KO_control_4 KO_control_5 WT_MeAIB_10mM_1 WT_MeAIB_10mM_2 WT_MeAIB_10mM_3 WT_MeAIB_10mM_4 WT_MeAIB_10mM_5 WT_MeAIB_10mM_6 KO_MeAIB_10mM_1 KO_MeAIB_10mM_2 KO_MeAIB_10mM_3 KO_MeAIB_10mM_4 KO_MeAIB_10mM_5 KO_MeAIB_10mM_6 WT_DMSO_1 WT_DMSO_2 WT_DMSO_3 WT_DMSO_4 WT_DMSO_5 WT_DMSO_6 KO_DMSO_1 KO_DMSO_2 KO_DMSO_3 KO_DMSO_4 KO_DMSO_5 KO_DMSO_6 WT_57E_10microM_1 WT_57E_10microM_2 WT_57E_10microM_3 WT_57E_10microM_4 WT_57E_10microM_5 WT_57E_10microM_6 KO_57E_10microM_1 KO_57E_10microM_2 KO_57E_10microM_3 KO_57E_10microM_4 KO_57E_10microM_5 KO_57E_10microM_6 Factors Factor:SNAT2-WT | Sample source:HY15549 Factor:SNAT2-WT | Sample source:HY15549 Factor:SNAT2-WT | Sample source:HY15549 Factor:SNAT2-WT | Sample source:HY15549 Factor:SNAT2-WT | Sample source:HY15549 Factor:SNAT2-WT | Sample source:HY15549 Factor:SNAT2-KO | Sample source:HY15549 Factor:SNAT2-KO | Sample source:HY15549 Factor:SNAT2-KO | Sample source:HY15549 Factor:SNAT2-KO | Sample source:HY15549 Factor:SNAT2-KO | Sample source:HY15549 Factor:SNAT2-WT | Sample source:HY15549 Factor:SNAT2-WT | Sample source:HY15549 Factor:SNAT2-WT | Sample source:HY15549 Factor:SNAT2-WT | Sample source:HY15549 Factor:SNAT2-WT | Sample source:HY15549 Factor:SNAT2-WT | Sample source:HY15549 Factor:SNAT2-KO | Sample source:HY15549 Factor:SNAT2-KO | Sample source:HY15549 Factor:SNAT2-KO | Sample source:HY15549 Factor:SNAT2-KO | Sample source:HY15549 Factor:SNAT2-KO | Sample source:HY15549 Factor:SNAT2-KO | Sample source:HY15549 Factor:SNAT2-WT | Sample source:HY15549 Factor:SNAT2-WT | Sample source:HY15549 Factor:SNAT2-WT | Sample source:HY15549 Factor:SNAT2-WT | Sample source:HY15549 Factor:SNAT2-WT | Sample source:HY15549 Factor:SNAT2-WT | Sample source:HY15549 Factor:SNAT2-KO | Sample source:HY15549 Factor:SNAT2-KO | Sample source:HY15549 Factor:SNAT2-KO | Sample source:HY15549 Factor:SNAT2-KO | Sample source:HY15549 Factor:SNAT2-KO | Sample source:HY15549 Factor:SNAT2-KO | Sample source:HY15549 Factor:SNAT2-WT | Sample source:HY15549 Factor:SNAT2-WT | Sample source:HY15549 Factor:SNAT2-WT | Sample source:HY15549 Factor:SNAT2-WT | Sample source:HY15549 Factor:SNAT2-WT | Sample source:HY15549 Factor:SNAT2-WT | Sample source:HY15549 Factor:SNAT2-KO | Sample source:HY15549 Factor:SNAT2-KO | Sample source:HY15549 Factor:SNAT2-KO | Sample source:HY15549 Factor:SNAT2-KO | Sample source:HY15549 Factor:SNAT2-KO | Sample source:HY15549 Factor:SNAT2-KO | Sample source:HY15549 2-HYDROXYGLUTARIC ACID 34871516.01 35145244.42 45512765.19 42408914.05 31692888.6 24832172.42 78403517.77 87093697.43 100928843.1 98668536.12 55493250.68 79682341.64 85569781.36 78424894.74 83199404.13 63585156.07 66962855.26 95164439.22 96626276.47 129068654.4 130905181 113819066.6 112535056.6 32821888.46 29825182.33 43890738.31 32052941.45 30952488.88 27982383.44 98782726 91835702.22 102864360.4 96860569.58 67281077.64 69315875.35 38782517.76 40040486.21 37611437.48 40001948.81 34718754.28 34644057.19 95654063.19 95019177.15 91881509.69 96613289.58 73371279.57 75772275.88 2-PHOSPHOGLYCERATE 897315.4127 1271634.393 648056.5743 767033.5071 1244841.336 1178986.531 391988.7644 345817.5613 452351.7558 397318.9837 445070.3305 969069.014 1175908.865 530112.3867 655350.7096 909662.9595 988569.8809 378164.6494 742168.4621 454967.0025 304936.7571 889636.5967 1093158.848 735305.3622 916163.1154 960618.9112 518624.9044 1138257.369 1141944.997 721467.7088 602531.843 271223.0857 350746.3698 625329.0305 466611.6282 1144915.273 745122.4446 521986.6662 470605.1812 1231575.723 1120872.031 632604.846 526247.448 266388.7813 329334.3942 746310.5072 535563.3505 3-PHOSPHOGLYCERATE 900048.074 1275967.437 666624.4267 786917.1107 1246305.92 1189167.453 394593.8816 352837.1567 464385.8119 409308.153 448228.4336 978204.0834 1185832.487 546237.0601 672719.3065 918925.0407 997186.7988 388487.1951 750335.7374 465595.1331 310366.4957 898737.5345 1097961.343 743343.1248 921629.344 984902.5076 527709.368 1144510.714 1148316.301 724710.3681 605051.2454 282689.4181 358892.8008 628253.9036 468790.236 1151212.897 757327.7016 532351.9995 490468.5818 1237865.028 1124875.452 636106.6668 530594.5499 271656.4494 335524.9738 751391.0677 537745.7444 ALANINE 1224482586 1291530682 2005320667 2112190292 1793446190 1650239303 201730022.5 203017711.4 295940904.4 278741379.1 325767992 208373600.7 214948218.7 323462630 307916048.9 309137129 305579430.8 165145532 169248366.9 246409831.3 251368622 269572283.2 273921980 1108926818 975784065.1 1990662468 1680464380 1889377734 1802470526 219082055.7 208135601.7 262773892.4 253261418.4 372232637.4 375562653.8 1370330812 1260816937 1734816707 1684639167 2000920667 2026838123 207891496.6 193053576.7 239524350.6 249777699.6 386492929.2 377145857.8 ALPHA-KETOGLUTARIC ACID 115542293.7 110147705.5 233146904 231408637.5 142953310.7 122550437.4 199979089.6 231060794.8 453956976.4 412125673.9 280088969.9 141956156.5 234733587.6 418959020.7 428789700.9 337487165.3 322010963.1 282940650.2 217948722.4 529860268 488537094.4 454068625.8 455709348.8 112376794.1 61724214.82 233902537.5 175058570.3 143967708.2 141478599.2 235163942.3 190736485.1 415371852.7 403546059.8 313726834 298264109.8 73192945.93 138966146.7 195919689.2 202898970 157683703 159959760.9 250744808.7 235355586.2 359856155.3 366454445.8 209458068.5 352157153.7 ARGININE 833029030.2 799114740.4 1567128812 1691198417 1366430812 1044034846 293230577.1 272157039 501163577.9 547613784.1 357985841.4 376507019.3 410974239.3 487301453.5 484582353.9 397172621.9 398407503 370239462 467618480.3 714897391.9 723889188.6 644882169.1 640599104.1 634067346 756448573.7 1726899610 1198872404 1321319882 1164870097 426403386.5 416539316.5 550151563 518949680 437505101.8 443822842.6 895582897.7 754262803.1 1406209821 1396993407 1506893063 1515691614 393467116.2 405487762.4 464603393.2 473830973.3 411491966.4 512258381.2 ARGININOSUCCINIC ACID 17766296.73 17654683.47 24437713.35 23666144.09 22873044.93 19923653.21 6875551.589 7010669.366 8077273.599 7953163.394 8312209.041 9591551.501 9374786.368 7063086.368 7132770.392 8606758.438 9365750.541 7337093.218 8680667.013 9385958.205 9376534.223 14381388.31 14810130.71 15465788.05 15107147.52 25545815.75 15672885.44 24226718.43 22788869.32 8551351.844 7810579.568 7809079.661 7547005.218 9718550.44 9721165.398 19953321.47 19845799.21 20758143.21 19805177.67 26684687.98 28501620.28 7485651.531 7527490.51 6319904.755 6683199.486 10125599.43 10184333.75 ASPARAGINE 3964884.204 3718339.44 5357486.798 5469613.501 5062306.954 4675477.752 523107.7671 374297.0224 381362.1453 342974.2601 351131.3694 437973.3973 385955.6786 442411.1409 367373.8475 302832.8865 306131.428 497955.5509 420535.7318 418654.585 444868.472 399314.7057 372689.283 3286254.418 3154240.202 5542800.427 4330187.584 5103241.593 5347622.239 424148.4894 489503.9665 326378.0257 332152.1638 437601.0147 380613.3364 4047414.594 4229241.177 4698861.325 4403885.337 5767072.321 5458052.259 445747.1475 383898.7072 334367.3551 326202.6742 435158.4035 455452.8991 ASPARTATE 246644290.4 242364157.8 422332486.5 417149520 372567601 345748626.5 36497551.16 35333894.37 65915327.12 61007539.57 66536708.77 36001789.22 34777156.3 42710405.74 40321940.47 42973842.91 42333364.16 35629414.11 35082361.65 50819359.74 47851307.12 51239364.61 49508078.83 217458216.5 215417058.9 418748863.6 307919951.3 380782360.1 395110285.9 39967824.6 43229441.15 56995617.1 57424827.78 75024276.65 78927923.68 260550032.2 267825807.4 346068066.3 353893340.7 420837258.3 408385217.2 36095272.01 37766427.15 50535404.05 50588386.31 79564448.49 77461468.75 BETA-ALANINE 123376727.4 130332719.2 115652941.1 137173376.4 138686336.3 122376034.2 146662765.5 148124569.8 291004791.6 274001504.5 208430429.8 114068110.3 117508705.5 129938149.1 129629362.2 109829022.1 106672262.9 170657189.9 170756148.4 257094014.3 269094422.6 257238307.9 253887549 109910028.5 97241282.23 152470984.7 115826402 138553687.6 109075821.4 165948687.8 162109396.5 259235504.5 252933342.8 250662992 237099329.6 139409522.9 135745940.6 131933966.4 132693351 139827615 153363736.7 157454838.7 154764629.4 233353301.7 234846768.7 250080828.5 256050605.8 BETA-GLYCEROPHOSPHATE 81479230.48 79137634.96 96396952.21 89878736.4 85629198.09 77500811.19 311868670.5 290658149.5 382002246.8 379724436.9 309704220.5 219120557 212262818.2 151920507.6 145232635.5 146568956.4 143981369.4 423387611.4 421844898.6 468518580 462594819.9 491735039.8 497949675.5 64456844.23 72486987.11 85070762.59 69032238.79 83927485.85 81846429.06 341875806.5 345435444.6 369400024.9 353679188.6 374210243.8 370527198.1 89286009.09 84772612.43 80366260.5 79510791.08 96477768.15 93462417.51 311067431.5 328901611.7 337892807.3 330855631.1 386489238.8 359067327.3 BETA-HYDROXYBUTYRATE 2181068.076 2423756.236 1321128.164 1217641.188 972785.4984 1136566.983 2515542.092 2638359.775 2450320.077 2622243.961 2289723.803 3953248.395 4556522.122 2903258.562 2939385.419 2536312.69 2733793.42 3668304.084 3830593.077 3650215.325 3659733.022 3753905.281 3909628.697 2081328.987 1713932.496 1597743.157 1134189.497 1094129.263 1219922.594 3366663.992 3085416.076 2329057.808 2396418.434 2630310.244 2582002.445 2693343.67 2487205.919 1336805.876 1154529.598 1327963.832 1324584.551 3134467.953 2871105.287 1916727.026 2216180.004 2656457.015 2768572.375 BUTYRYL-L-CARNITINE 41671899.49 41997712.52 60460399.75 60535806.34 44747351.39 36896482.79 74446806.13 75800620.03 147931581.5 145781963 95958523.29 64593033.3 66851622.97 81158210.46 80316587.18 68518304.45 71265842.88 86227325.38 92196316.28 160991410.5 164752411.5 161013644.7 161464795.8 34715147.27 35748601.31 55894824.68 35703136.55 40332777.68 37320556.96 86109872.36 84394309.3 131582275.2 129087235.3 127481928.5 129118794.5 43663242.4 41069070.86 45541921.19 46116738.74 45790734.37 45364670.52 81630919.94 86237401.52 117629761.8 123010343.2 135596413.1 132873845.9 CARNOSINE 478795.4529 444880.2784 851148.345 791962.3199 616800.8729 531586.2894 812685.793 975844.096 1607813.236 1582917.264 1289377.038 710313.8381 849800.3418 1347736.307 1276511.849 983981.4109 974411.4317 1528291.84 1172145.249 1976947.62 2344942.405 2272355.027 1847542.289 407609.031 383215.9682 760974.1125 597436.6633 628606.6535 595232.1621 973573.8174 1004295.373 1469863.447 1472061.581 1542980.493 1328921.669 496096.6491 622359.7747 667829.8255 714809.2554 681001.4077 695767.1261 1062971.202 1049796.268 1450263.273 1472916.445 1428174.616 1641799.928 CITRULLINE 5962294.156 5580370.208 13410050.68 9636394.091 8640276.753 6732621.228 3549988.136 2657400.115 4315359.196 4724225.544 5251897.554 2805327.983 2776741.335 3510628.915 4210622.173 3099969.432 2734990.371 2885409.353 2966966.114 5043733.618 4285161.963 12680174.59 4295007.631 4833689.444 4819160.817 14256978.94 6352565.675 8439687.622 7887897.985 3312512.45 3040883.293 4160702.411 4083236.331 4919321.001 4186871.088 5850485.52 6088975.052 8303989.927 7052040.688 9440021.255 9345561.28 3110668.345 2592119.177 7936819.682 3409822.877 4948396.282 4536279.507 CREATINE 823652980.6 822697958.2 1069323036 952963151.9 764343133.4 629240953.1 1312740052 1111324906 1798312342 1726650200 2240104433 1475616283 1320027209 1515611832 1619628646 1460334687 1135906259 1856615376 1627286615 2392813430 4054666540 2424279561 2397167721 762818801.1 714296730.1 872107088.1 761118305.8 762101933.2 822214139.9 1146829570 1256851672 1538653704 1873161513 2071323118 2473900672 956707056.1 1281991667 1040497465 1290109649 1109034682 981560091 1466199934 1194101949 2835665647 3563540825 1917949505 3373987622 CYS-GLY 2348958.824 2185127.204 366743.9202 364273.6159 388890.8987 358355.1227 2664946.867 2779694.075 1754146.598 1605079.321 1382181.44 2278130.552 2867733.702 1650993.561 1851651.618 1603086.397 1651900.561 3351980.564 2911598.949 2325699.612 2025717.875 2333539.373 2386961.76 2092466.093 1862241.623 285338.6229 249451.6801 378617.6108 464873.8832 2893084.002 2635318.301 1445599.217 1552888.587 1440734.554 1448964.056 2219985.154 2701011.427 260527.9082 220623.8504 412419.6406 451038.4485 2699339.727 2489000.311 1466121.632 1530876.863 982753.1817 1504892.534 CYSTATHIONINE 121675594.9 125093796.1 188588848.2 191879146.4 296751913.7 287636883.3 12503359.44 12709037.58 18846692.19 18518890.05 50154659.31 3661566.993 4024037.256 6177576.122 4839191.483 11409854.8 11247595.87 4271865.251 4058314.587 4230627.686 4661279.055 10745603.39 9777970.926 118421058.9 89553347.86 182102086.2 126130602.9 299348964 307848704.8 12526498.65 12041462.16 17326783.34 16948752.06 59337865.16 57613650.16 122344303.3 138776771.4 153464973.7 162051034 323433758.3 333005482.9 11108636.06 8713798.201 14319919.84 15012247.32 55854591.22 56565511.7 DEOXYADENOSINE TRIPHOSPHATE 2912596.199 2966560.309 2010222.673 1988831.072 1450116.925 1291743.254 1327079.042 1248751.531 1171853.055 1102494.754 961659.4684 1744155.986 1981462.746 1713662.958 1824244.95 1623112.778 1571687.793 1197358.78 1238757.419 1387396.203 1293630.17 1379853.62 1416520.007 2453387.048 2255903.68 2088414.927 1438983.614 1548777.832 1396549.6 1579870.382 1756944.505 1011401.939 1090491.618 986287.2085 925160.1382 2780982.276 2894632.153 1633681.602 1680882.85 1977903.231 1764082.354 1440889.607 1237878.288 926114.6944 1076669.511 973831.3046 1226700.74 DEOXYCARNITINE 540757.0219 654395.8142 943363.1089 784513.7425 696288.3492 579571.6437 1026784.119 1116930.803 1904380.129 1927284.935 1629015.206 724574.0521 712415.5066 734352.6373 919748.4341 652911.4492 784762.7304 1035707.224 1170790.424 1902905.768 1831991.609 2212339.989 2316153.692 498830.5839 444567.6638 635122.061 547845.1931 529745.5614 637106.6405 1141887.995 1085491.32 1460560.614 1563604.745 2011285.15 1924503.922 633231.6812 473620.1905 549629.7975 710625.5488 791706.1345 587823.7569 1004896.876 968032.4141 1414323.869 1428689.811 2008312.024 2013297.892 DEOXYCYTIDINE MONOPHOSPHATE 833251.4694 987112.3695 1448832.555 1395483.031 707564.2349 645295.8454 3649304.871 3359609.734 4183260.215 4111086.45 2323274.338 5032416.745 4972978.794 3668282.604 3515801.818 2535123.266 2531774.512 5940366.891 6053817.191 5809410.454 5945659.627 4751455.123 4634453.776 859037.8173 1061695.938 1296942.115 1104967.822 684752.5746 793058.7201 4210838.097 4947851.875 3804993.007 4027700.912 3073477.157 3461030.122 1246716.072 1353940.584 1193692.856 1265068.826 752298.4699 745482.5563 4103311.922 4945609.917 3491174.856 3632025.812 3423118.495 3430875.544 DEOXYCYTIDINE TRIPHOSPHATE 12816879.67 13204493.52 8589436.778 8853570.288 5929215.605 5347601.861 4520769.326 3740067.368 4409692.209 4467211.253 3546104.041 8734476.329 10034553.93 5112023.006 5548108.653 4636151.428 4326666.719 6444169.917 7660644.166 4883402.593 4324695.282 4777080.247 5319100.317 10040723.14 9711599.178 10060367.74 6629085.325 6478225.064 6063135.416 5223091.226 5948811.292 4240013.369 4358544.11 4338426.521 4032493.815 12865879.54 11956258.03 7676090.981 8026303.96 7762967.126 7428582.417 4745489.229 4955759.418 3611625.609 4046606.261 4539398.02 5099654.206 GALACTITOL 89724440.44 93181395.8 96960221.57 62633958.33 35651885.35 42006782.69 143043055.4 137192320.1 308903894.6 237817287.7 238213204.4 409606231.8 407523832.8 526893919 534343184.3 467154181 455494399 264194005.8 267487715.9 504261510.1 516598553.9 528015986.1 503970927.6 70239667.33 46588598.39 47867164.53 85270804.37 30091226.66 61650928.01 148727042.6 141147719.2 235988880 263135065 183374922.5 261279464.3 71420770.77 70512780.03 45428133.63 72612160.71 29821725.75 49834142.11 88777465.86 82496175.15 222657743.1 184885309.1 116762727.5 197424960.1 GAMMA-AMINOBUTYRATE 424366831.2 442699794.1 753152501.5 736024152.2 608124990.9 493609396 174224637.2 191386037.3 418730586.8 397091801.9 331932513.6 3069295.954 3767175.143 3046607.347 2964608.185 3278006.386 3022412.585 3149680.119 3320408.436 3029747.613 2905057.616 3575337.205 3685590.75 402527692.9 366253551.7 793109366.9 604390187.9 661637510.7 551915189.1 215030444.6 211074313.4 402340893 394921974.9 459791752.7 424196137.3 484613706.6 481754403.8 634942915.4 627593528.4 728449489.5 704225032.6 206114382.3 200104827.5 341370728.7 333875206.7 433184829 450486556 GLUTAMATE 2731861168 2672025936 4297185186 4305142825 3221936239 3081598837 912437667.6 955448852.9 1279790806 1188563323 1361094065 523011733.4 621690602.1 801437752.9 793234602.3 457263760.8 486613093.4 505218882.9 549384513.3 712633980.8 730746181.4 471279212 480490151.8 2365350853 2308432192 4240931222 3522787708 3576126060 3529051237 1094704397 1070062042 1221952783 1130571608 1506904506 1501368085 3055317501 3029310929 3779628440 3826985822 3931937295 3902813310 1048529790 1073070149 1086436404 1084747431 1628719517 1600008735 GLUTAMINE 5122235437 4954516406 11216050773 10974494707 7928138562 6885999759 516642176.3 529276604.8 930412150.4 934914730.7 697622614.9 142036303.3 146360978.4 121897925.1 107005765.7 96758139.52 98711654.19 102493932.6 143269596.3 130353875.2 118785638.3 144113633.1 156388179.1 4446494230 4491967929 10710692281 8941819740 8693705444 7848388733 676214891.5 706295618.8 928990826.6 869089281.1 887002675.2 869631487.6 5513074795 5694072002 9609308097 9593206157 9397287501 9463808428 622979446.1 630034657.9 833793646.9 795807149.8 864255544.2 847321195.5 GLUTATHIONE REDUCED 4447457194 4325877561 1205945437 1146025696 1237811494 1221971634 4400138605 4680450859 4040181917 3813253424 3002171663 18024614.85 16489555.7 8929128.711 9081772.609 9289533.085 8383530.407 15507357.49 15249042.62 10856958.37 10594237.32 13324283.98 14028076.66 3785162177 3550896531 1102571575 943397762.1 1356685808 1461446142 5101528984 4532005675 3428051080 3692846644 3184400815 3211702244 4087728567 4581556526 953468400.7 908669570.3 1391565643 1443618302 4822844022 4593988167 3390443693 3357029093 2290042493 3254416062 GLYCEROPHOSPHOCHOLINE 10156928960 9730026870 17411504379 17003365531 14005488637 11218680476 19288676386 19231507562 33365365433 34067541379 22469829360 319493584.4 338126243 343977929.3 340449358 292075881.2 291636296.3 411073651.9 414053061.2 570910198 579630611.6 553837795.1 571790767.5 8351224241 9294350811 16884124978 12306806490 14226611577 11870770390 22311431865 21913047587 32562611621 30337894878 32198651217 31590550895 11134692807 10658700651 14952134417 14855389005 15933811309 15185294594 20642331427 21886361982 28380125429 27957048092 33162365784 30393477450 GUANOSINE 2709542.675 1811236.726 2943518.682 2610837.371 2005596.243 1691665.519 7274853.719 4656477.771 5248346.74 5201484.706 4178635.116 40037673.85 29974581.21 19769590.82 22082760.68 22243275.73 21558171.12 36255744 36410576.42 29991527.11 24458923.01 32638575.89 34243184.07 1694897.241 1911670.042 2498894.244 1947765.54 1988944.833 2392785.527 5451878.631 5980727.554 3979878.32 4274037.285 5369926.855 7539015.242 2541879.833 3152578.719 2483486.312 2283859.519 3083289.951 2280103.996 7238694.678 6454706.556 4735683.187 4700400.778 4083466.62 7146463.382 GUANOSINE MONOPHOSPHATE 3245279.08 3994232.045 3833498.062 3609494.978 3344740.804 3207772.949 7227856.783 5221367.073 5732279.879 5668104.445 4111386.431 103068293.1 117248415.2 84813108.57 107317280.2 99954970.44 91614337.92 109400226.9 122830972.6 104244660.8 104003535.8 121347073 128720952.4 4743423.737 3669331.729 3913838.847 2878290.198 3241534.513 3983838.988 6195615.46 7171027.869 4302083.646 4486184.434 5172330.981 7065465.334 5000556.57 5170214.668 2638032.931 2535454.975 3645009.922 3395685.783 5218393.153 4732620.215 2806545.819 1851460.96 3765650.955 4960328.492 HISTIDINE 862678.7729 865234.8849 1680877.566 1486120.198 879554.2502 633287.1721 170328.8084 266618.6785 177511.4659 174428.9181 184262.1699 38372530.08 41374802.64 19624409.49 18301204.1 16744191.49 15030652.77 50166886.73 48280201.6 36607918.7 33563604.57 37045673.75 36784291.37 668530.7644 461019.9151 717737.5012 523717.3455 1047171.94 719018.5436 261357.7178 151152.5889 303606.2612 180804.6696 297131.95 362554.6523 235796.6946 791274.7423 718359.8852 1330956.28 1104160.28 1365527.362 210537.2111 151731.3488 144404.265 88245.91215 131341.2781 261492.2022 HYPOTAURINE 22784335.99 21485256.01 12148008.33 11716582.7 8498889.184 7572424.591 33476139.76 33195110.49 26915309.45 25939032.15 25719560.03 11361122.34 4606562.506 5609053.785 7447133.955 8262075.97 4861361.375 8145197.596 6083992.441 15596242.12 19200640.18 9120729.46 10577082.75 17861287.08 17952330.46 10517952.96 9343061.098 8826411.521 9363143.937 35375611.65 34812572.95 23682482.02 21333080.27 30081963.68 27787300.16 24015516.9 21319974.57 9209070.082 9143807.89 9375579.17 8577704.41 34535297.95 34678919.11 23257038.92 20442039.2 25936377.83 27981903.08 HYPOXANTHINE 3506677.439 1888892.807 4809928.559 4372794.927 5408227.525 4312011.023 5825124.41 4269424.637 6879366.981 7584898.534 9303309.751 245092.973 280797.2085 242086.3278 240459.6925 172085.253 199462.2021 303954.1317 331565.4887 376455.3701 323197.9947 340848.0792 313251.4323 1920183.026 1556928.191 4777096.803 3616991.023 4852868.396 5764305.603 4097024.482 5880343.821 5819086.391 6353891.048 9521554.036 7445027.983 2771833.121 2978862.197 5134249.898 3910396.791 8562369.009 5771931.985 4658915.245 4140774.956 8195138.179 8283778.215 5289846.484 10980041.64 ISOLEUCINE 107588905 107744714.7 197605271.8 204377859.4 156499263.6 133855081.6 30493021.66 32359541.73 46551977.02 45937692.93 37640661.22 580102.4279 1113428.311 1641843.931 1579691.425 2377373.371 2252268.479 1192029.521 1047584.37 1988534.856 2038724.744 3101316.879 3089464.552 94054235.46 94383999.17 199542141.2 171383972.2 161954013.4 150476172.4 40656026.51 40341909.68 45462486.37 43844901.72 44085200.42 47379675.63 121172790.6 120508455.1 172916502.6 175412357.3 184229717 192068121 36678878.23 39100663.78 39513187.8 39740327.07 45937858.47 48428502.24 KYNURENINE 4485799.93 4587266.503 8674832.679 9158489.62 11319695.99 9546041.875 1023194.558 1083589.102 1834409.485 1798894.79 2238132.13 3101171935 3176664863 2054813521 2060638162 1852413745 1895964877 2374598802 2520252904 2241962792 2303148961 2267283223 2189671934 3945830.057 3778160.24 9886926.172 5801186.734 11946879.85 11172431.74 1489468.622 1196323.603 1861619.722 1762256.875 2781146.442 3103144.682 3468493.846 4964513.83 7704548.117 8114738.714 13537085.58 14656117.73 1381376.232 1451322.302 1643037.165 1554662.037 1351772.498 3155502.648 L-CARNITINE 21054956.18 21005646.82 35813228.8 34947329.79 27324044.28 21533475.11 51761580.85 49490017.52 114017237.7 112103378.5 74653775.32 34148327.86 34713087.25 34388840.11 35114403.3 33907276.42 33717656.49 32268629.02 33053352.03 42459411.45 40486984.41 43750628.12 42749904 17417513.58 18321464.84 31296682.19 21549461.74 23979859.11 21365314.74 55254155.48 56101069.88 95136325.15 93166067.36 98805592.87 97453687.48 21902035.98 20854031.22 25367356.53 27058872.39 26508476.24 25763085.59 51787555.88 54008152.59 85884452.7 88227473.29 103425237.8 99020666.21 LEUCINE 97524786.47 97732945.11 182346378.4 185024889 150393739.4 131215881 26753537.33 27643379.04 39302938.87 38799772.95 35804795.3 83885514.81 90802566.06 82285274.1 80521225.36 104424823 103131457.6 78776616.46 102155877.4 123100673 125802376.5 169526867.1 171148844.8 85746784.77 87403374.74 187471508.3 163739907.2 154004352 149204169.1 34859599.83 34871474.38 39026003.99 37151736.13 40333581.94 43101430.02 111555320.3 111099367.1 159429696.6 158320278.7 177171226.2 186363482.3 32044982.16 33635448.55 34256889 34001724.88 41930451.6 43854886.65 LYSINE 225537735.7 214296163.5 336440070.9 356677561.5 387860241.2 307931728.7 67335685.33 63751681.14 92193299.83 98253856.61 91238116.49 887185709 864446182.8 962225850.3 972821559.6 795281686.3 792210244.9 749228613.8 723931521.3 1072765739 1037955590 925160045.6 950377866.2 174135938.2 199773930.2 363842444.1 224195316.7 386389247.8 338954426.6 101795994.5 96553382.16 99059447.7 93649247.32 114229532.6 119292704.8 245145644 212559239.1 298867634.4 298674062.5 443144729.1 447611203.6 89926922.29 92228631.36 80500886.28 83133956.4 109720918 139561731.1 METHIONINE 1633754024 1589553168 3676109404 3675928481 3074083825 2433898192 225908656.4 228711805.7 366531354.5 364908153.1 265747910.6 686378098.7 623613791.9 144535843.9 107633780.3 426091486.1 646212428 555636159.4 675414805.8 170225019.1 4389179.438 764244856.3 847982089.6 1405717946 1430504365 3821605408 2644045161 3104907029 2744459525 292089571.5 285667294.2 358300275.1 344695392 365834502.2 373010154.4 1811972051 1785579176 3161135970 3182030596 3578531596 3604714994 259729162.9 276264834.1 311933668.9 314504085.1 378579868.7 388369941.5 N6-(DELTA2-ISOPENTENYL)-ADENINE 2714720.993 2932902.878 7596331.515 7351079.121 5021288.136 4051929.108 1067079.915 796125.2354 2098160.251 2229319.786 1886681.655 1646293.933 1102304.242 1936833.077 1956867.788 1461815.028 1792575.826 5251116.263 5627796.13 5103280.98 5514792.764 4913414.403 4590645.377 2566283.169 2182726.856 7902008.133 5257219.563 4615490.116 4547465.604 1155954.217 1205321.127 1924034.06 1955441.768 2096083.348 2029355.968 3097475.151 2798596.671 6717192.971 6842658.755 5918262.005 6246762.234 1061145.948 1129232.49 1817565.108 2908455.652 2318020.23 2686114.326 N-ACETYLALANINE 340632998.7 466178955.2 541798832.6 705580979.2 245887368.2 199413747.1 39640349.01 49569890.74 109459553.7 95382023.24 44637369.43 24386354.53 39649832.62 60866595.08 51204336.96 38057091.7 39048706.87 1067195.104 1259964.929 2086470.994 2212589.138 3487475.238 2342247.688 249329326.5 328161053.1 407214726.9 359968355.8 281356356.5 244538865.3 68685155.38 57989868.54 88993927.42 85827323.49 76295268.62 97990633.84 238111801.4 250999673.9 264846610.7 385768989.9 314328969.8 336340015 44235542.92 45698524.27 56622632.46 57344689.81 68657294.34 64914793.42 N-ACETYLGLUTAMATE 6788442.674 8038486.922 12395839.02 12174942.18 8137947.406 6975724.725 2158801.028 1801310.241 2635618.629 2610979.37 1929099.726 4450650.462 2996447.925 2291908.608 1865014.871 1350297.586 1474618.909 127691.0374 133610.1144 316597.3297 327996.449 274877.397 277880.9175 6301268.494 7749169.961 12280887.85 10089806.96 8096578.953 7963052.94 2578142.813 2808477.133 2537259.593 2427799.042 2628682.104 2555417.146 12464648.79 7932703.982 10326163.59 11858202.21 9371303.041 10033936.85 1896539.542 1997205.755 2386837.788 2253113.083 3064296.632 2849670.859 N-ACETYLMETHIONINE 9969099.462 10487331.92 25160623 25863983.68 18546161.75 14338559.96 3603947.302 3845501.591 8818832.309 8800208.728 5756649.856 5409824.957 5504417.175 7803291.339 8669306.112 7143813.032 7236417.068 2006668.954 2314948.237 2182665.259 2138077.368 1740595.235 1786782.213 9052515.805 8029227.392 27468109.73 18111276.93 17852773.26 16297828.36 4745832.771 4412197.938 8074101.403 8179238.793 7872308.474 8307717.334 11078541.17 10489194.47 22765701.37 22930692.06 22057266.29 23046513.7 4298142.025 3976113.452 7119990.33 7376354.046 8527667.731 7353802.931 N-ACETYLNEURAMINATE 11090930.18 10763895.19 9932563.479 9746938.76 8032122.427 7439504.525 17427046.33 18541564.16 22860323.5 21116403.89 16951379.26 23571799 20573208.96 13132819.88 13847899.38 12504428.1 12397729.13 4199580.947 4492046.484 8432924.239 8616675.436 8417026.357 8526478.732 9086571.754 8969810.395 9843323.545 6319777.095 7809301.581 8405072.759 21106343.39 21141831.59 19706725 18822041.93 17051141.28 18075220.92 14006827.17 10378875.27 7701233.284 8107699.944 9228363.296 8847406.191 17960322.1 17400508.76 17272660.08 17486378.78 18382679.11 18605574.74 N-ACETYLPUTRESCINE 23756392.88 23147604.56 63418186.26 62633768.63 42763226.84 35285168.29 1371274.244 1365099.39 2507706.306 2323753.678 1263094.16 17188097.92 16061617.66 22678558.25 22750972.21 19943586.71 20770969.26 22972874.49 27118895.31 26632850.42 25412336.3 28218518.32 31318287.66 19502538.63 19790453.12 62867029.1 41587913.67 45897647.56 39505725.36 1701512.836 1732122.34 2318496.591 2262995.996 1603861.76 1873802.854 26701140.65 25657477.98 49514369.89 53566701.14 52485023.05 53365751.38 1703164.098 1610766.116 2039092.191 1969279.962 1693439.349 1865815.386 O-ACETYLCARNITINE 34697993.52 32881502.69 32959544.55 31872539.76 26158120.56 21964622.98 78850173.74 75229753.54 117973018.5 114432642.5 85905871.42 41281177.25 38824258.14 35372758.47 33108314.63 32376820.23 32807396.96 692012860.5 737303780.9 949379612.2 926065819.6 896353380.2 882152198 27500233.74 26037914.67 29748539.73 19844841.81 23131610.43 23090897.3 81279503.6 78170184.49 101411838.6 98704380.55 113408451 110140643.7 35550655.84 31235994.16 24518109.46 25183328.91 27128589.38 27038771.89 75142095.03 78837363.15 93747653.93 93916768.99 122364438.3 117071670.2 ORNITHINE 26772239.68 26064894.5 46685210.01 49499963.98 68508459.38 57157131.01 7055521.27 6543516.594 12309365.33 13290952.08 14609148.81 7587969.569 8682222.309 8269996.585 7952291.076 12485085.27 11547899.35 1176792.892 1130263.785 712875.1634 647557.5482 827035.5034 819325.0295 18603584.94 22446265.43 47392033.62 30987679.73 67986235.88 53599054.09 10078597.2 9681362.368 13024065.88 12389848.05 16636976.37 15712052.06 28315606.42 21397953.05 41254428.93 40876493.31 75956498.98 69959784.81 9096617.513 8700936.804 10534066.73 10299839.26 15796981.43 22376144.34 OROTATE 1260331.703 1163841.98 2576814.237 2771767.067 2365946.255 2069179.552 451302.5749 499050.8287 1076818.223 1270644.534 1007969.98 1207309.987 1184653.842 1590321.779 1792534.356 1918127.09 1767866.771 8355588.668 11058992.2 13956543.9 15467339.1 20985816.94 20552075.92 1182422.211 1044185.036 3024146.718 2105050.147 2799194.313 2312138.457 667758.4903 663939.8918 1262299.922 1213804.141 1388631.178 1375224.539 1863526.913 1430498.006 2508132.677 2330979.784 3112763.105 3143602.29 618664.1959 610527.2743 1218515.568 1086608.449 1342160.966 1528841.642 PANTOTHENATE 394110609.4 390104450.2 577549834.5 595916848.2 467292341.7 366285485.2 606040621.6 642519959.1 1346730201 1345030806 857364588.6 489133257.3 474460015.9 606427967.1 630739310.4 541795192.3 564143795.7 151922.4465 363505.6241 242174.0301 246270.1299 532069.8396 344887.0035 343628870.2 358272473.2 591613605.2 396566973.9 478475702.9 419612330.8 797610378.5 774722463.9 1264233277 1232333663 1170130092 1283044802 463052362.1 457669064.2 505012760.4 528095763.6 576095198.7 624741394.4 756555159.8 832655236.3 1144529799 1219417883 1396184877 1382982857 PHENYLALANINE 3004320897 2889858532 5674821396 5737699460 4763845942 4062942965 904175929.1 883704819 1350096362 1305952994 1102652207 1080392169 1132572121 1124115092 1163869270 1168182378 1194924523 635995633.5 672570984 1444624317 1438598439 1379218766 1397442137 2644748039 2625479038 5911448742 3935119310 4796408324 4603501677 1161283151 1124923979 1301367058 1235501674 1383219110 1460597915 3401546164 3267644705 4858538704 4935862396 5620718699 5776781232 1020034078 1087421244 1115607936 1111469607 1417205597 1507535035 PHOSPHOCREATINE 199619827.3 199191227.6 258255831.2 248022298 237803536.7 235637742.7 316648104.3 323388249.3 478376703.8 480279162.1 404908340.9 339346176.8 390676512.2 385632546.7 350701537.9 350601901.2 374125561.9 999503942.3 1036443990 1382062726 1346175951 1539376003 1496954092 161008493.7 161382854.6 240623008.7 174874261.6 235414592.5 242994152 381018715.2 353216278.6 444104397 408509037.8 571017880.5 504938030.9 205333906.2 165654607.3 188726216.6 177522961.1 252544533.1 246176876 334998363.3 342246731.1 294796360.2 250283458.3 585239807.6 447221182.5 PHOSPHOSERINE 37373321.9 33892292.08 88980079.19 89507718.84 104487931.9 108650963.7 5802721.692 5409598.263 13134353.94 12205385 22029949.24 5097903.531 4961620.946 7561495.344 6752578.436 10329925.78 9997260.327 37228273972 38028755394 55950511660 56567011241 47578150657 47667034109 29503499.81 30112925.53 91676120.78 65094367.59 104900686.6 120542346.1 6796002.402 7056124.729 10222647.83 11281246.2 22861449.51 21717936.27 36234202.38 39171045.8 74094667.5 70803702.18 120322644.1 121252263.7 5816041.673 5149314.798 8722599.823 10018970.11 22435317.15 23095165.88 PROPIONYL-L-CARNITINE 7991328.92 9205683.039 4512801.348 5185828.499 2566232.227 2089432.903 17226408.54 20041492.02 26266255.2 28782393.67 17839228.59 17193194.35 19152122.54 17198637.16 17872893.55 13580616.57 13951081.13 5151634069 5323715061 5734321105 5674838554 3564340725 3607341117 8201625.982 7290649.654 5123895.675 3234633.348 2569538.616 2213313.369 23337877.6 21836875.74 24474501.16 23460327.77 24272132.96 20853121.28 9871455.864 8840938.989 4145634.239 3974773.776 2806202.816 2615403.645 23971977.7 25163658.99 23710477 23749595.24 25710001.48 23970734.01 SERINE 62316587.37 59234160.44 154203219.9 149727634.8 132980375.6 127899294.4 21560983.03 22396597.24 30302327.41 29459254.3 27142722.1 21436343.2 21673470.76 25967218.73 26391729.22 24088541 24263198.62 115770101.7 105478372 296624863.2 291384743.4 226829001.2 225343159.9 54111669.15 56943330.89 148447710.2 117177830.3 132438415.8 147217576.6 25620718.39 25836769.86 29673729.89 28958261.09 29479176.54 28759637.5 68766078.14 71377859.75 126925020.9 135159050.2 151528074 150035761.3 23639596.12 24136306.49 26818621.26 28069713.3 30041611.07 31595348.34 TAURINE 82762812.3 80531248.51 44976655.45 43911618.57 27104965.76 26333978.39 108332476.7 104671333 86047314.28 89122898.94 71309055.92 121741958.5 119522963.4 56753575.59 53864137.24 37604659.53 35884625.23 853127.9854 1040054.352 1009356.787 838474.4312 3840477.075 2825835.498 70758510.71 66876344.99 38652643.11 28811120.98 25380495.61 29816473.39 122311692.9 113559411.5 83961634.34 78658712.49 82701332.55 78220101.53 89951362.42 87652512.33 33749113.46 35020840.67 31224664.57 28119994.75 115686147.2 117626301.2 75051079.19 75450345.18 77772104.7 82602140.32 THREONINE 1699985178 1676226279 3475240673 3257579745 2616696865 2328410109 324133546.7 346557964 532933530.1 463838550 466953484.2 378250685.2 369839734.9 510690405.6 441174269.1 413090902.6 369575595.1 182634.6604 148018.8492 230403.7307 229795.3853 281129.8755 248128.4291 1465105271 1369896749 3119835217 2871620701 2698859718 2660723059 354229635.3 355222801.3 450031170.9 444703624 482925661.9 489587408.2 1786787683 1733785192 2707927328 2862509720 2920411557 3076215477 322913630.5 281895087 395107553.9 370087391.8 461079665.6 484041273.1 TRYPTOPHAN 503527427.1 506946142.1 845162413.3 867324551.8 783314804.9 694030196.6 160464538 171253175.7 229122458.1 192452601.6 211160106 153377586.6 167926996.6 181205089.4 186589053.3 208749492.4 208788133 202733739.6 181957300.2 243055364 229480095.5 283155984.4 277342181 441395223.5 428004233 919669588 600338945.8 785095649.6 785230533.6 212981015.9 194436722.5 196776280.4 200261303.6 228686964.7 255407557.1 518325969.6 579346056.3 746747851.6 739063555.5 946813778.6 967127369.7 202796334.6 213252030.8 196217541.3 182056318.8 163916937.3 268756984.7 TYROSINE 1114503792 1120553332 1676076567 1693715755 1567575729 1493645132 305509117.4 342838296.9 369485718.2 351701157.6 349107819.2 367676136.5 384813649 299700848.9 314757016.5 319648709.5 317914691.5 377257494.6 393264696.6 376462422.6 366263923.5 422968017.7 414561181.4 973469962.3 976533344.9 1787959490 1223364624 1541227378 1693819912 402135563 389003737.4 334447574.9 335626043.7 380254375.6 386084939.6 1265501755 1302915996 1467743430 1474342295 1890373937 1908578766 379967374.9 389917498.9 304003772.6 311522308.4 374887433.6 414382147.6 URIDINE 576620.6863 431541.3034 722851.3365 627398.1782 484264.563 486312.1821 1271463.898 863618.1644 711067.1355 778532.5032 621206.1248 7375833.449 1127880.12 597593.6061 571469.9701 539571.4491 368840.1435 1139817.799 1204355.959 1027803.867 1407506.758 697591.058 621818.3544 431151.7862 530358.7632 647157.9321 459881.0974 507497.6581 583516.2212 938258.706 2497478.389 585930.622 671888.2435 724035.7253 692809.0392 1349492.016 794463.4002 657589.6896 647923.9168 690133.2537 699299.1347 1074024.714 935089.7057 677662.2652 714367.9712 748213.162 800079.9166 VALERYL-L-CARNITINE 1827183.811 1872732.54 2551186.075 2428822.455 1726468.255 1303484.964 6086565.498 6420920.104 11918778.83 11638162.05 6642190.828 4400729.461 4461780.459 4512355.1 5101556.544 3658034.487 3973302.211 6789498.937 7375010.526 12317713.23 13019028.8 11751968.94 11976515.59 1935556.72 1673276.041 2433190.887 1474166.803 1483027.347 0 7305503.697 7151962.596 10599995.91 10690637.44 9441344.261 8904110.128 2086759.911 2002812.264 1998022.108 1879901.502 1694029.119 1672476.893 6974229.692 7368326.926 9672984.336 9693305.209 9428579.617 9567693.614 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Chemical Formula RT Mass (m/z) Category 2-HYDROXYGLUTARIC ACID C5H8O5 13.24 147.0299 HMDB0059655 2-PHOSPHOGLYCERATE C3H7O7P 15.94 184.9857 HMDB0000362 3-PHOSPHOGLYCERATE C3H7O7P 16.16 184.9857 HMDB0000807 ALANINE C3H7NO2 12.48 90.055 HMDB0000161 / HMDB0000271 ALPHA-KETOGLUTARIC ACID C5H6O5 13.6 145.01425 HMDB0000208 ARGININE C6H14N4O2 27.85 175.119 HMDB0000517 ARGININOSUCCINIC ACID C10H18N4O6 14.93 291.13046 HMDB0000052 ASPARAGINE C4H8N2O3 13.15 133.0608 HMDB0000168 ASPARTATE C4H7NO4 12.55 132.0302 HMDB0000191 BETA-ALANINE C3H7NO2 13.12 90.055 HMDB0000056 BETA-GLYCEROPHOSPHATE C3H9O6P 12.25 171.0064 HMDB0002520 BETA-HYDROXYBUTYRATE C4H8O3 6.09 103.04007 HMDB0000011 / HMDB0000023 BUTYRYL-L-CARNITINE C11H21NO4 4.98 232.15433 HMDB0002013 CARNOSINE C9H14N4O3 13.78 227.1139 HMDB0000033 CITRULLINE C6H13N3O3 13.96 176.103 HMDB0000904 CREATINE C4H9N3O2 12.25 132.0768 HMDB0000064 CYS-GLY C5H10N2O3S 12.24 177.0334 HMDB0000078 CYSTATHIONINE C7H14N2O4S 15.34 223.0747 HMDB0000099 DEOXYADENOSINE TRIPHOSPHATE C10H16N5O12P3 14.66 492.00866 HMDB0001532 DEOXYCARNITINE C7H15NO2 10.73 146.1176 HMDB0001161 DEOXYCYTIDINE MONOPHOSPHATE C9H14N3O7P 12.81 306.0497 HMDB0001202 DEOXYCYTIDINE TRIPHOSPHATE C9H16N3O13P3 16.69 467.99687 HMDB0000998 GALACTITOL C6H14O6 11.27 181.0718 HMDB0000107 GAMMA-AMINOBUTYRATE C4H9NO2 13.33 104.07043 HMDB0000112 GLUTAMATE C5H9NO4 12.43 148.0604 HMDB0000148 GLUTAMINE C5H10N2O3 12.98 147.0764 HMDB0000641 GLUTATHIONE REDUCED C10H17N3O6S 12.08 308.0911 HMDB0000125 GLYCEROPHOSPHOCHOLINE C8H20NO6P 12.38 258.1096 HMDB0000086 GUANOSINE C10H13N5O5 9.52 284.0989 HMDB0000133 GUANOSINE MONOPHOSPHATE C10H14N5O8P 14.91 364.0653 HMDB0001397 HISTIDINE C6H9N3O2 11.8 156.0773 HMDB0000177 HYPOTAURINE C2H7NO2S 12.65 110.027 HMDB0000965 HYPOXANTHINE C5H4N4O 7.36 137.0458 HMDB0000157 ISOLEUCINE C6H13NO2 8 132.1019 HMDB0000172 KYNURENINE C10H12N2O3 7.51 209.0921 HMDB0000684 L-CARNITINE C7H15NO3 10.64 162.1125 HMDB0000062 LEUCINE C6H13NO2 7.39 132.1019 HMDB0000687 LYSINE C6H14N2O2 26.05 147.11335 HMDB0000182 METHIONINE C5H11NO2S 8.29 150.0583 HMDB0000696 N6-(DELTA2-ISOPENTENYL)-ADENINE C10H13N5 2.92 204.1244 null N-ACETYLALANINE C5H9NO3 4.69 132.0655 HMDB0000766 N-ACETYLGLUTAMATE C7H11NO5 12.37 188.0564 HMDB0001138 N-ACETYLMETHIONINE C7H13NO3S 2.96 192.0689 HMDB0011745 N-ACETYLNEURAMINATE C11H19NO9 11.5 308.0987 HMDB0000230 N-ACETYLPUTRESCINE C6H14N2O 23.38 131.1179 HMDB0002064 O-ACETYLCARNITINE C9H17NO4 7.71 204.123 HMDB0000201 ORNITHINE C5H12N2O2 23.6 133.0972 HMDB0000214 OROTATE C5H4N2O4 6.43 155.0098 HMDB0000226 PANTOTHENATE C9H17NO5 4.66 220.1179 HMDB0000210 PHENYLALANINE C9H11NO2 6.48 166.0863 HMDB0000159 PHOSPHOCREATINE C4H10N3O5P 13.38 212.0431 HMDB0001511 PHOSPHOSERINE C3H8NO6P 14.9 186.0162 HMDB0000272 PROPIONYL-L-CARNITINE C10H19NO4 6.15 218.13868 HMDB0000824 SERINE C3H7NO3 13.71 104.0353 HMDB0000187 TAURINE C2H7NO3S 12.38 124.0074 HMDB0000251 THREONINE C4H9NO3 12.43 120.0655 HMDB0000167 TRYPTOPHAN C11H12N2O2 8.33 205.0972 HMDB0013609 TYROSINE C9H11NO3 10.17 182.0812 HMDB0000158 URIDINE C9H12N2O6 6.37 243.0623 HMDB0000296 VALERYL-L-CARNITINE C12H23NO4 4.64 246.16998 HMDB0013128 METABOLITES_END #END