#METABOLOMICS WORKBENCH alanyl_20240829_111749 DATATRACK_ID:5156 STUDY_ID:ST003441 ANALYSIS_ID:AN005657 PROJECT_ID:PR002124 VERSION 1 CREATED_ON August 29, 2024, 1:06 pm #PROJECT PR:PROJECT_TITLE Targeted Metabolomics Profiling of mouse plasma on low-folate and folate-replete PR:PROJECT_TITLE diets PR:PROJECT_TYPE MS Relative Quantification PR:PROJECT_SUMMARY Metabolomic analysis was performed on plasma samples from two cohorts of mice PR:PROJECT_SUMMARY fed diets with different levels of folate (Vitamin B9). Mice were divided into PR:PROJECT_SUMMARY four distinct groups delineated by sex and diet. Blood was collected via cheek PR:PROJECT_SUMMARY bleed and processed at weekly time points up to 6 weeks. Overall, there were 7 PR:PROJECT_SUMMARY male and 7 female mice, with 3-4 mice in each diet cohort. Plasma was stored at PR:PROJECT_SUMMARY -80C for later analysis. At the end of the experiment, plasma samples were PR:PROJECT_SUMMARY thawed and pooled based on the group (male/female, low/replete folate diet) and PR:PROJECT_SUMMARY by week of the experiment. PR:INSTITUTE Boston Children's Hospital PR:DEPARTMENT Pathology PR:LABORATORY Kanarek PR:LAST_NAME Wong PR:FIRST_NAME Alan PR:ADDRESS 300 Longwood Avenue, Boston, MA, 02115, USA PR:EMAIL alan.wong@childrens.harvard.edu PR:PHONE (617) 355-7433 #STUDY ST:STUDY_TITLE Metabolomic analysis of plasma samples from mice fed low-folate or ST:STUDY_TITLE folate-replete diets ST:STUDY_SUMMARY Metabolomic analysis was performed on samples from two cohorts of mice fed diets ST:STUDY_SUMMARY with different levels of folate (Vitamin B9). Mice were divided into four ST:STUDY_SUMMARY distinct groups, delineated by sex and diet. Blood was collected via cheek bleed ST:STUDY_SUMMARY and processed at weekly time points up to 6 weeks. Overall, there were 7 male ST:STUDY_SUMMARY and 7 female mice, with 3-4 mice in each diet cohort. Plasma was stored in the ST:STUDY_SUMMARY -80 until analysis. At the end of the experiment, the samples were thawed and ST:STUDY_SUMMARY pooled based on the group (male/female, low/replete folate diet) and week. ST:INSTITUTE Boston Children's Hospital ST:LAST_NAME Wong ST:FIRST_NAME Alan ST:ADDRESS 300 Longwood Avenue, Boston, MA, 02115, USA ST:EMAIL alan.wong@childrens.harvard.edu ST:PHONE (617) 355-7433 ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 14 ST:NUM_MALES 7 ST:NUM_FEMALES 7 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN NOD/SCID SU:AGE_OR_AGE_RANGE 6-8 weeks 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 - 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW982 Sample source:plasma | Diet:Deficient | Sex:F | Week:0 RAW_FILE_NAME(Raw file name)=20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW982.raw SUBJECT_SAMPLE_FACTORS - 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW983 Sample source:plasma | Diet:Replete | Sex:F | Week:0 RAW_FILE_NAME(Raw file name)=20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW983.raw SUBJECT_SAMPLE_FACTORS - 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW984 Sample source:plasma | Diet:Deficient | Sex:M | Week:0 RAW_FILE_NAME(Raw file name)=20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW984.raw SUBJECT_SAMPLE_FACTORS - 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW985 Sample source:plasma | Diet:Replete | Sex:M | Week:0 RAW_FILE_NAME(Raw file name)=20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW985.raw SUBJECT_SAMPLE_FACTORS - 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW986 Sample source:plasma | Diet:Deficient | Sex:F | Week:1 RAW_FILE_NAME(Raw file name)=20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW986.raw SUBJECT_SAMPLE_FACTORS - 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW987 Sample source:plasma | Diet:Replete | Sex:F | Week:1 RAW_FILE_NAME(Raw file name)=20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW987.raw SUBJECT_SAMPLE_FACTORS - 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW988 Sample source:plasma | Diet:Deficient | Sex:M | Week:1 RAW_FILE_NAME(Raw file name)=20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW988.raw SUBJECT_SAMPLE_FACTORS - 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW989 Sample source:plasma | Diet:Replete | Sex:M | Week:1 RAW_FILE_NAME(Raw file name)=20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW989.raw SUBJECT_SAMPLE_FACTORS - 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW990 Sample source:plasma | Diet:Deficient | Sex:F | Week:2 RAW_FILE_NAME(Raw file name)=20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW990.raw SUBJECT_SAMPLE_FACTORS - 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW991 Sample source:plasma | Diet:Replete | Sex:F | Week:2 RAW_FILE_NAME(Raw file name)=20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW991.raw SUBJECT_SAMPLE_FACTORS - 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW992 Sample source:plasma | Diet:Deficient | Sex:M | Week:2 RAW_FILE_NAME(Raw file name)=20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW992.raw SUBJECT_SAMPLE_FACTORS - 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW993 Sample source:plasma | Diet:Replete | Sex:M | Week:2 RAW_FILE_NAME(Raw file name)=20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW993.raw SUBJECT_SAMPLE_FACTORS - 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW994 Sample source:plasma | Diet:Deficient | Sex:F | Week:3 RAW_FILE_NAME(Raw file name)=20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW994.raw SUBJECT_SAMPLE_FACTORS - 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW995 Sample source:plasma | Diet:Replete | Sex:F | Week:3 RAW_FILE_NAME(Raw file name)=20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW995.raw SUBJECT_SAMPLE_FACTORS - 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW996 Sample source:plasma | Diet:Deficient | Sex:M | Week:3 RAW_FILE_NAME(Raw file name)=20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW996.raw SUBJECT_SAMPLE_FACTORS - 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW997 Sample source:plasma | Diet:Replete | Sex:M | Week:3 RAW_FILE_NAME(Raw file name)=20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW997.raw SUBJECT_SAMPLE_FACTORS - 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW998 Sample source:plasma | Diet:Deficient | Sex:F | Week:4 RAW_FILE_NAME(Raw file name)=20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW998.raw SUBJECT_SAMPLE_FACTORS - 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW999 Sample source:plasma | Diet:Replete | Sex:F | Week:4 RAW_FILE_NAME(Raw file name)=20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW999.raw SUBJECT_SAMPLE_FACTORS - 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1000 Sample source:plasma | Diet:Deficient | Sex:M | Week:4 RAW_FILE_NAME(Raw file name)=20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1000.raw SUBJECT_SAMPLE_FACTORS - 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1001 Sample source:plasma | Diet:Replete | Sex:M | Week:4 RAW_FILE_NAME(Raw file name)=20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1001.raw SUBJECT_SAMPLE_FACTORS - 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1002 Sample source:plasma | Diet:Deficient | Sex:F | Week:5 RAW_FILE_NAME(Raw file name)=20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1002.raw SUBJECT_SAMPLE_FACTORS - 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1003 Sample source:plasma | Diet:Replete | Sex:F | Week:5 RAW_FILE_NAME(Raw file name)=20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1003.raw SUBJECT_SAMPLE_FACTORS - 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1004 Sample source:plasma | Diet:Deficient | Sex:M | Week:5 RAW_FILE_NAME(Raw file name)=20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1004.raw SUBJECT_SAMPLE_FACTORS - 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1005 Sample source:plasma | Diet:Replete | Sex:M | Week:5 RAW_FILE_NAME(Raw file name)=20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1005.raw SUBJECT_SAMPLE_FACTORS - 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1006 Sample source:plasma | Diet:Deficient | Sex:F | Week:6 RAW_FILE_NAME(Raw file name)=20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1006.raw SUBJECT_SAMPLE_FACTORS - 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1007 Sample source:plasma | Diet:Replete | Sex:F | Week:6 RAW_FILE_NAME(Raw file name)=20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1007.raw SUBJECT_SAMPLE_FACTORS - 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1008 Sample source:plasma | Diet:Deficient | Sex:M | Week:6 RAW_FILE_NAME(Raw file name)=20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1008.raw SUBJECT_SAMPLE_FACTORS - 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1009 Sample source:plasma | Diet:Replete | Sex:M | Week:6 RAW_FILE_NAME(Raw file name)=20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1009.raw SUBJECT_SAMPLE_FACTORS - 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1010_pool1xa Sample source:plasma | Diet:- | Sex:- | Week:- RAW_FILE_NAME(Raw file name)=20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1010_pool1xa.raw SUBJECT_SAMPLE_FACTORS - 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1010_pool1xb Sample source:plasma | Diet:- | Sex:- | Week:- RAW_FILE_NAME(Raw file name)=20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1010_pool1xb.raw SUBJECT_SAMPLE_FACTORS - 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1010_pool1xc Sample source:plasma | Diet:- | Sex:- | Week:- RAW_FILE_NAME(Raw file name)=20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1010_pool1xc.raw SUBJECT_SAMPLE_FACTORS - 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1010_pool1xd Sample source:plasma | Diet:- | Sex:- | Week:- RAW_FILE_NAME(Raw file name)=20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1010_pool1xd.raw SUBJECT_SAMPLE_FACTORS - 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1011_pool033xb Sample source:plasma | Diet:- | Sex:- | Week:- RAW_FILE_NAME(Raw file name)=20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1011_pool033xb.raw SUBJECT_SAMPLE_FACTORS - 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1011_pool033xd Sample source:plasma | Diet:- | Sex:- | Week:- RAW_FILE_NAME(Raw file name)=20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1011_pool033xd.raw SUBJECT_SAMPLE_FACTORS - 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1012_pool01xb Sample source:plasma | Diet:- | Sex:- | Week:- RAW_FILE_NAME(Raw file name)=20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1012_pool01xb.raw SUBJECT_SAMPLE_FACTORS - 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1012_pool01xd Sample source:plasma | Diet:- | Sex:- | Week:- RAW_FILE_NAME(Raw file name)=20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1012_pool01xd.raw #COLLECTION CO:COLLECTION_SUMMARY Cheek bleeds were performed using 5 mm lancets (Fisher #NC9891620). CO:COLLECTION_SUMMARY Approximately 50 μL of mouse blood was collected in a heparinized collection CO:COLLECTION_SUMMARY tube (VWR 103093-113). Whole blood was spun at 2000 RCF for 10 mins at 4°C to CO:COLLECTION_SUMMARY separate the plasma from red blood cells. The supernatant plasma was collected CO:COLLECTION_SUMMARY and frozen at -80 °C until use. Samples were thawed at the end of the CO:COLLECTION_SUMMARY experiment, pooled, and then divided into aliquots for metabolomics analyses. CO:SAMPLE_TYPE Blood (plasma) #TREATMENT TR:TREATMENT_SUMMARY The Institutional Animal Care and Use Committee (IACUC) at BCH approved all TR:TREATMENT_SUMMARY animal work carried out in this study (protocol #1727). At 5 weeks of age, TR:TREATMENT_SUMMARY NOD.CB17-Prkdcscid/NCrCrl (NOD-SCID) mice (originally purchased from Charles TR:TREATMENT_SUMMARY River Laboratories and maintained at the BCH mouse facility through in-house TR:TREATMENT_SUMMARY breeding) were assigned to either a folate-replete diet (TD.220361, Envigo) or a TR:TREATMENT_SUMMARY nutrient-matched folate-deficient diet (TD.220362, Envigo) ad libitum. TR:TREATMENT_SUMMARY Autoclaved water was provided ad libitum. Mice were weighed and monitored every TR:TREATMENT_SUMMARY 2-3 days for adverse effects of the diet, including: lethargy, drop in weight TR:TREATMENT_SUMMARY (10% over a day or 20% since the beginning of the experiment), lack of movement, TR:TREATMENT_SUMMARY hunched back, or hair loss. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Pooled plasma (5 μL) was extracted using 200 μL of extraction buffer (80% SP:SAMPLEPREP_SUMMARY LC-MS-grade methanol, 20% LC-MS water) and supplemented with isotopically SP:SAMPLEPREP_SUMMARY labelled internal standards (17 amino acids and isotopically labelled reduced SP:SAMPLEPREP_SUMMARY glutathione, Cambridge Isotope Laboratories, MSK-A2-1.2 and CNLM-6245-10), as SP:SAMPLEPREP_SUMMARY well as aminopterin. After adding extraction buffer, samples were vortexed SP:SAMPLEPREP_SUMMARY briefly (10 sec). Samples were then centrifuged for 10 min, 4 °C, at maximum SP:SAMPLEPREP_SUMMARY speed on a benchtop centrifuge (Eppendorf) and the cleared supernatant was SP:SAMPLEPREP_SUMMARY transferred to a new tube. Samples were dried using a nitrogen dryer while on SP:SAMPLEPREP_SUMMARY ice, and special attention was given to minimize the time of drying and to not SP:SAMPLEPREP_SUMMARY let samples idle in the dryer (Reacti-Vap™ Evaporator, Thermo Fisher SP:SAMPLEPREP_SUMMARY Scientific, TS-18826) once the drying process was completed. Needles were SP:SAMPLEPREP_SUMMARY continuously adjusted to the surface of the liquid as the samples evaporated to SP:SAMPLEPREP_SUMMARY expedite the drying process. Dried samples were stored at -80 C until able to be SP:SAMPLEPREP_SUMMARY analyzed. Samples were then reconstituted in 20 µL LC-MS-grade water SP:SAMPLEPREP_SUMMARY supplemented with QReSS (Cambridge Isotope Laboratories, MSK-QRESS-KIT) by brief SP:SAMPLEPREP_SUMMARY 10s vortexing. Reconstituted samples were spun for 10 min at maximum speed on a SP:SAMPLEPREP_SUMMARY benchtop centrifuge at 4°C and the supernatant was transferred to LC-MS micro SP:SAMPLEPREP_SUMMARY vials (National Scientific, C5000-45B). A small amount of each sample was pooled SP:SAMPLEPREP_SUMMARY and serially diluted 3- and 10-fold to be used as quality controls throughout SP:SAMPLEPREP_SUMMARY the run of each batch. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Reconstituted sample (2 µL) was injected into a ZIC-pHILIC CH:CHROMATOGRAPHY_SUMMARY 150 × 2.1 mm (5 µm particle size) column (EMD Millipore) operated on a CH:CHROMATOGRAPHY_SUMMARY Vanquish™ Flex UHPLC Systems (Thermo Fisher Scientific, San Jose, CA). CH:CHROMATOGRAPHY_SUMMARY Chromatographic separation was achieved using the following conditions: buffer A CH:CHROMATOGRAPHY_SUMMARY was acetonitrile; buffer B was 20 mM ammonium carbonate, 0.1% ammonium CH:CHROMATOGRAPHY_SUMMARY hydroxide. Gradient conditions were as follows: linear gradient from 20 to 80% CH:CHROMATOGRAPHY_SUMMARY B; 20–20.5 min: from 80 to 20% B; 20.5–28 min: hold at 20% B. The column CH:CHROMATOGRAPHY_SUMMARY oven and autosampler tray were held at 25 °C and 4 °C, respectively. MS CH:CHROMATOGRAPHY_SUMMARY data acquisition was performed using a QExactive benchtop orbitrap mass CH:CHROMATOGRAPHY_SUMMARY spectrometer equipped with an Ion Max source and a HESI II probe (Thermo Fisher CH:CHROMATOGRAPHY_SUMMARY Scientific, San Jose, CA) and was performed in positive and negative ionization CH:CHROMATOGRAPHY_SUMMARY mode in a range of m/z = 70–1000, with the resolution set at 70,000, the CH:CHROMATOGRAPHY_SUMMARY AGC target at 1 × 106, and the maximum injection time at 20 ms. For polar CH:CHROMATOGRAPHY_SUMMARY metabolites, HESI conditions were as follows: Sheath gas frow rate: 35; Aug gas CH:CHROMATOGRAPHY_SUMMARY flow rate: 8; Sweep gas flow rate: 1; Spray voltage: 3.5 kV (pos), 2.8 kV CH:CHROMATOGRAPHY_SUMMARY (neg); Capillary temperature: 320 °C; S-lens RF: 50; Aux gas heater CH:CHROMATOGRAPHY_SUMMARY temperature: 350 °C. For T3/T4 HESI conditions were as follows: Sheath gas CH:CHROMATOGRAPHY_SUMMARY frow rate: 40; Aug gas flow rate: 10; Sweep gas flow rate: 0; Spray voltage: CH:CHROMATOGRAPHY_SUMMARY 3.5 kV (pos), 2.8 kV (neg); Capillary temperature: 380 °C; S-lens RF: 60; CH:CHROMATOGRAPHY_SUMMARY Aux gas heater temperature: 420 °C. CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Vanquish™ Flex UHPLC Systems CH:COLUMN_NAME EMD Millipore ZIC-pHILIC (150 × 2.1 mm,5 um) CH:SOLVENT_A 100% acetonitrile CH:SOLVENT_B 100% water; 20 mM ammonium carbonate; 0.1% ammonium hydroxide CH:FLOW_GRADIENT Gradient conditions were as follows: linear gradient from 20 to 80% B; CH:FLOW_GRADIENT 20–20.5 min: from 80 to 20% B; 20.5–28 min: hold at 20% B. CH:FLOW_RATE 0.15 mL/min CH:COLUMN_TEMPERATURE 25C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS MS data acquisition was performed using a QExactive benchtop orbitrap mass MS:MS_COMMENTS spectrometer equipped with an Ion Max source and a HESI II probe (Thermo Fisher MS:MS_COMMENTS Scientific, San Jose, CA) and was performed in positive and negative ionization MS:MS_COMMENTS mode in a range of m/z = 70–1000, with the resolution set at 70,000, the MS:MS_COMMENTS AGC target at 1 × 106, and the maximum injection time at 20 ms. For polar MS:MS_COMMENTS metabolites, HESI conditions were as follows: Sheath gas frow rate: 35; Aug gas MS:MS_COMMENTS flow rate: 8; Sweep gas flow rate: 1; Spray voltage: 3.5 kV (pos), 2.8 kV MS:MS_COMMENTS (neg); Capillary temperature: 320 °C; S-lens RF: 50; Aux gas heater MS:MS_COMMENTS temperature: 350 °C. For T3/T4 HESI conditions were as follows: Sheath gas MS:MS_COMMENTS frow rate: 40; Aug gas flow rate: 10; Sweep gas flow rate: 0; Spray voltage: MS:MS_COMMENTS 3.5 kV (pos), 2.8 kV (neg); Capillary temperature: 380 °C; S-lens RF: 60; MS:MS_COMMENTS Aux gas heater temperature: 420 °C. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW982 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW983 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW984 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW985 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW986 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW987 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW988 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW989 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW990 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW991 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW992 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW993 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW994 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW995 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW996 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW997 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW998 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW999 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1000 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1001 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1002 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1003 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1004 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1005 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1006 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1007 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1008 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1009 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1010_pool1xa 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1010_pool1xb 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1010_pool1xc 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1010_pool1xd 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1011_pool033xb 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1011_pool033xd 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1012_pool01xb 20231023_QE2_HILIC_Matterworks_plasmawkpls_AYW1012_pool01xd Factors Sample source:plasma | Diet:Deficient | Sex:F | Week:0 Sample source:plasma | Diet:Replete | Sex:F | Week:0 Sample source:plasma | Diet:Deficient | Sex:M | Week:0 Sample source:plasma | Diet:Replete | Sex:M | Week:0 Sample source:plasma | Diet:Deficient | Sex:F | Week:1 Sample source:plasma | Diet:Replete | Sex:F | Week:1 Sample source:plasma | Diet:Deficient | Sex:M | Week:1 Sample source:plasma | Diet:Replete | Sex:M | Week:1 Sample source:plasma | Diet:Deficient | Sex:F | Week:2 Sample source:plasma | Diet:Replete | Sex:F | Week:2 Sample source:plasma | Diet:Deficient | Sex:M | Week:2 Sample source:plasma | Diet:Replete | Sex:M | Week:2 Sample source:plasma | Diet:Deficient | Sex:F | Week:3 Sample source:plasma | Diet:Replete | Sex:F | Week:3 Sample source:plasma | Diet:Deficient | Sex:M | Week:3 Sample source:plasma | Diet:Replete | Sex:M | Week:3 Sample source:plasma | Diet:Deficient | Sex:F | Week:4 Sample source:plasma | Diet:Replete | Sex:F | Week:4 Sample source:plasma | Diet:Deficient | Sex:M | Week:4 Sample source:plasma | Diet:Replete | Sex:M | Week:4 Sample source:plasma | Diet:Deficient | Sex:F | Week:5 Sample source:plasma | Diet:Replete | Sex:F | Week:5 Sample source:plasma | Diet:Deficient | Sex:M | Week:5 Sample source:plasma | Diet:Replete | Sex:M | Week:5 Sample source:plasma | Diet:Deficient | Sex:F | Week:6 Sample source:plasma | Diet:Replete | Sex:F | Week:6 Sample source:plasma | Diet:Deficient | Sex:M | Week:6 Sample source:plasma | Diet:Replete | Sex:M | Week:6 Sample source:plasma | Diet:- | Sex:- | Week:- Sample source:plasma | Diet:- | Sex:- | Week:- Sample source:plasma | Diet:- | Sex:- | Week:- Sample source:plasma | Diet:- | Sex:- | Week:- Sample source:plasma | Diet:- | Sex:- | Week:- Sample source:plasma | Diet:- | Sex:- | Week:- Sample source:plasma | Diet:- | Sex:- | Week:- Sample source:plasma | Diet:- | Sex:- | Week:- 1-methylnicotinamide N/F N/F N/F N/F 107060 N/F N/F N/F N/F 80501 N/F N/F N/F N/F N/F 88648 N/F 128096 N/F 79973 153450 N/F N/F 166220 124437 201406 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 1,4-BUTANEDIAMINE_13C4 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 62957 N/F N/F N/F N/F N/F N/F N/F N/F N/F 1,4-BUTANEDIAMINE N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 2-aminobutyric_acid 9083861 N/F N/F 20835924 N/F N/F 10150192 N/F 20651284 24733702 12795708 21240240 33742141 37094142 30742136 N/F 32358080 26556231 35161097 15426355 32700210 N/F 7997476 33447265 43795446 20186295 N/F 22300709 N/F N/F N/F N/F 19602656 13035240 11527893 25151433 2-hydroxybutyric_acid 16061038 26007247 78518474 34496019 24484509 29490072 70975932 78841368 36437925 32454048 93118421 92058922 55676247 26535496 67148875 100745207 19648711 35588356 55808995 77320021 72289286 11633865 26425200 40183320 61530784 52980616 46323165 118727383 51864989 52679533 51319957 56020178 17439483 17791444 5077456 4677828 2-hydroxyglutarate 68191173 82147061 84467213 56429478 75793421 73242627 72916769 79777103 61699055 74081803 81657885 72490370 78664590 58319164 73768610 66295637 28898323 57781670 61714213 69189691 70092708 45876093 56178446 48279818 71381046 74917229 43359301 62736235 69608321 67670527 69364593 77669623 36602569 40934947 17478352 17658013 2-oxoadipate N/F 38436 N/F 167356 78097 N/F N/F N/F 55745 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 174389 61617 N/F N/F N/F N/F N/F 57328 N/F N/F N/F 182274 70913 180049 N/F N/F 2-oxobutyric_acid_unc N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 2,3-BPG_unc 2195666 1927754 1927740 1303469 4047531 2317257 1822278 2482723 638184 1403941 1460712 770666 569720 N/F 466972 31892 696989 132331 305828 1969223 2683258 3466417 2894034 435509 2241603 2124655 627449 707647 N/F N/F N/F N/F 614538 649077 N/F 24012 3-hydroxybutyric_acid 82713979 90982341 90945048 24408200 30512156 36092225 114044859 27375330 48273549 61197285 59890912 35775095 39448824 58550531 44231812 40983275 20062725 70547447 73111444 43151091 52905983 14870199 21508091 8576348 44493783 42796087 11469058 25343119 45776939 46823865 46380510 48408873 15745416 16094233 4386151 4450103 3-hydroxyisobutyric_acid 30507205 35889531 34832117 14999086 23104069 36257386 22446883 30123021 38314646 46460335 31795136 32380715 31579517 25335825 11355819 18082617 5903443 35012470 18427837 18320942 30301692 9218932 12989051 9969065 39124328 30930100 12848145 26976753 24236426 26563765 25786962 27229690 8650620 9230727 2774780 3306346 3-methyl-2-oxopentanoic_acid 128259581 153026690 174047404 62616543 163117041 197219635 157532262 174872164 194700019 184591016 181413054 200631928 261866214 130000640 114017278 176448132 74289194 232019351 139189157 227573070 320755324 79168864 82843890 109586499 143922880 152154618 66151021 153121661 156126316 156343878 149456515 163010063 50646929 53911101 15785774 16310918 3-phosphoglycerate 7908192 7289975 11384191 3196576 11943024 9281521 7851614 10274616 3561156 3523795 17368998 5336562 10506727 2844973 2114780 2517972 516066 1817980 2330152 10085807 5890474 4174445 11442779 2034785 5517559 5911204 3702776 4478889 6758919 6193903 6281846 6831891 2002834 1945905 259378 212263 3-ureidopropionate 4995884 4862201 4608006 2095204 1785910 2669099 1384055 1269539 1961852 2742539 3449587 1914944 2482998 2164869 938227 888131 769175 2711686 2320119 1502146 1948304 1466108 5309631 673645 8794830 7547259 820405 2281733 3015444 2805085 3084428 2969319 1307266 1400249 490667 533998 4-Hydroxyphenylpyruvic acid 37844697 53089524 37102957 22563316 29333319 46715524 16926910 38081031 45893167 38200062 33644758 30652000 56740579 20719668 8648756 14639737 11020885 29145746 21639530 28967755 47257730 20435346 27440352 18777063 53347573 31387564 11801320 18681935 28461656 29037636 28569571 31504483 11236614 11963102 4140072 4479041 5/10-CHO-H4PteGlu N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 5-CH3-H4PteGlu 898897 1556145 2393555 1434879 325392 713078 609617 1146337 88730 711651 N/F 640971 302143 1453852 326210 1484718 84869 1170356 496009 1112629 121854 241793 30328 545310 N/F 608371 N/F 744305 455259 705938 678693 835408 216747 245541 18158 N/F 5,10-CH=H4PteGlu N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 5,10-CH2-H4PteGlu N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 6-phosphogluconate 73670 26895 32520 N/F 44403 37402 54638 81660 N/F N/F 73464 N/F 43961 N/F N/F N/F N/F N/F N/F 161930 N/F 41449 310543 N/F N/F N/F N/F 33238 32570 N/F N/F N/F N/F N/F N/F N/F acetoacetate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 152557 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Acetyl CoA N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F acetylcarnitine 6697990236 7544207172 6709300599 3233641679 4510840595 5412903529 7060460222 4148235347 3850925898 4451629256 4357546235 4103259932 4520670343 4988188801 3201754627 4612466598 1323565294 5427311805 5664058098 5971711469 4538595951 1731003396 2462472567 1881234126 1221480486 1811437761 789407424 1777724267 4217458171 4234185604 4326880869 4436744704 1637385679 1734710392 544140735 554466166 adenine 2496338 5203708 8443111 1501370 3683160 1800391 5330984 7803147 3169127 8286348 13173398 3605684 4505751 2267957 10915384 4980528 914613 1625153 4323471 5940263 1452147 1245488 4908550 2347796 7917389 3512052 3307789 2599418 5630986 5448655 5758027 6746821 3123317 3580215 1812529 1005448 adenosine 302909 976472 1820337 578319 600979 1613336 1073371 211996 1057461 4337231 476671 1138879 207172 1228371 11520981 22969123 1692831 9724297 1365167 1341252 772337 705664 4163358 524172 674162 1082710 3014741 1353662 7310538 3328434 2027721 1745782 3919371 2398547 N/F N/F ADP-ribose N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F ADP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F AICAR N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 75738 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F alanine-13C3-15N 24772585 25732592 23525004 15956254 21376525 23249848 24565760 23071392 23245334 26063291 25103673 25472437 29331367 24405365 18782378 27669938 7763680 26648812 28201747 22152477 29294715 6815413 11469707 15067927 25635945 23644296 16705786 29375058 24369580 22339249 22812286 25883806 11323916 12819585 4944905 4983175 alanine 343707895 397892698 368963972 242045519 366615008 541407628 327587191 467643464 400994764 407743295 412578449 397996973 506157313 406775855 259350721 372371939 113049970 482823048 374830629 455439922 472324452 175842274 302396060 265452393 677887201 594471435 300494840 519481839 424493901 391769708 415782367 435496068 202113030 226001579 83505756 91013335 allantoin 31813743 34310893 39541909 35922692 23482570 26467113 27639401 30235783 24575208 22719873 27336615 22241935 35155157 31133659 30791736 26403941 17577433 31825218 29911454 26238340 27559279 13218384 20479977 20045585 29128781 49631310 18644377 27687433 26006044 27926996 27541719 34510636 19406080 22313497 9380750 10241341 alpha-keto-isovalerate 31173516 35439716 39571481 12601656 41886363 49741136 45624980 42688890 42461964 51875479 46385813 51033875 53491186 31595351 28668485 47198842 11755961 54670530 39356818 53978616 74517350 12576864 16549393 21397929 31797381 36191290 19043744 44114337 36587921 37549948 37043050 44734992 11224270 9766447 4212876 3405926 Alpha-Ketoglutarate 86658841 114058520 114440504 115211690 118239478 165304586 106037819 211694319 165458579 156040694 218149635 215990083 183036477 124213602 132408926 175931328 49707885 132968849 109346735 123519677 159720707 82292555 118421469 139641395 206613830 182548828 82305543 127022840 149438311 142480834 146984136 151705451 91852618 93932473 45470937 47740048 ALPHA-KETOGLUTARIC ACID_1,2,3,4- 13C4 76953 42884 103413 115734 228733 100546 121500 144622 103562 78424 139657 33791 80826 7192 N/F 30071 72529 74153 73845 160138 181046 182679 105182 32733 412092 364253 104058 200743 50769 65057 177643 178907 13544 68278 N/F 11402 Alpha-Lipoic Acid_unc N/F 40719 29602 49827 156192 52120 39161 42300 153603 31799 123877 107045 117868 73614 65831 33957 84108 34422 135348 129370 29113 116716 109524 122026 44268 N/F 93838 38372 N/F 29587 38565 N/F 44374 74554 N/F N/F amidoadipate 32428019 41068957 32687180 21628717 55471359 56715792 47799324 52140415 77983535 79422055 71963165 59326431 75121872 63233789 34945426 49505736 19135024 78302251 61258149 82794273 85484823 29205633 46901181 50682062 115033785 120459757 45016416 101560257 63865809 61567450 62848476 68453154 28090305 32692692 11726724 12181857 AMP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F anserine 25990898 26615987 49036834 15391161 36243734 41785311 30035817 29767414 16476167 20978688 47782428 30495098 25969488 23253935 18301960 28614436 5849414 12423345 27849864 70191070 24076557 12612577 47733270 23447499 40950866 48115341 32593946 42292264 33813242 31704162 31349619 34737461 12862249 13743344 4731811 4787807 anthranilic_acid N/F 183454 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F arginine-13C6-15N4 384315791 429453279 301289089 215617135 296600808 302600361 330877886 384494739 374491162 346778434 455101865 377467051 773289368 617410412 281997516 498696394 141108710 280431801 281948510 296808279 342694552 154342017 218732337 241144345 352534432 306245360 217048720 365071419 310655753 324079579 323837263 348762747 223544017 251651304 169797428 196419671 arginine 3198092977 3502502511 2550292053 2017380019 1988017284 2476414057 2103237556 2730858671 2581760468 2061898303 2681461816 2717260036 3966055352 3132750333 1338600041 1925312645 736618202 1737367695 2031130461 1944883414 2165028851 1178690083 1692677032 1623995231 1961142239 1571751836 1225836396 1908238783 1920918861 2068391082 2048030698 2284199519 1373289401 1554940184 998586936 1182196040 argininosuccinate_unc 13002515 9933453 5642036 5718569 4164763 7226989 3184934 3991208 6188068 6362367 7802575 4496546 11280902 12359417 4630962 4381965 2735626 5736688 4028144 4152572 3932617 5201408 7161379 4176896 8377809 8494897 3628781 3290628 9654406 6257608 6426578 7586392 6627795 7001037 1231748 1105254 ascorbate_unc 187875 978139 6178832 15883764 1079229 1646685 10792635 22811999 5388327 6091220 23895520 50494479 3424706 9110325 N/F 14294791 81304 10563742 113921783 77035957 90863061 237478 2647755 29449473 31564688 31108985 1016723 43676684 44788 N/F N/F N/F N/F 1772704 34008 37916 asparagine 42493366 50608776 46838796 30183130 46650788 66213645 56419557 64196200 60505788 55599522 59527855 58711756 68350090 55423341 47952832 60626220 16709822 72845147 54798931 56414989 67182397 22136627 33822013 34089700 72044884 61892316 29213158 51905272 50756022 52563010 53760913 52786761 23488250 24606857 9804625 10662650 aspartate-13C6-15N4 106231152 133076940 118915563 73726354 111337008 106944113 127123487 86742732 83376538 126498961 125788493 128668741 136713936 116857563 76558792 126744483 36028168 124031801 127113086 116811729 144464088 36967185 56318405 72772215 119898121 111084530 70689175 128679401 98695735 114950141 110157950 120153605 50379098 52444295 18370651 18079989 aspartate 23774684 40427207 56671648 30549646 46045075 44124609 65958121 39193723 25277530 49072851 50641160 55988491 50118509 32486405 71178459 72047655 10778938 22672989 49558033 60391812 46858433 15852613 43450481 31988252 39069456 30813193 28530363 32298027 38152158 45276785 44804217 49260628 21162569 21617227 7602085 7830673 asymmetric dimethylarginine 253276900 204803883 136093088 82136119 100441526 206406165 103638399 122009623 142320970 110934694 127055444 100035099 258405672 205391475 96965357 115723313 44684774 132765558 91935807 94428693 106153031 45357972 64869813 54931508 119308938 117333132 43740392 83172766 222543238 103681415 110923654 128303304 66158364 69065564 30268480 30383481 ATP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F beta-alanine N/F N/F N/F N/F N/F N/F 14027433 N/F N/F N/F 7970959 N/F N/F N/F 12192014 11224506 N/F 7418182 15218261 19058423 N/F N/F N/F N/F N/F N/F N/F N/F 11516072 12908321 N/F 12908605 4975988 5068136 N/F N/F betaine 10007108482 11064404735 10630337261 5707897689 4751516974 5382394767 5064512639 4081830215 4531656301 4107537009 3660629769 3550064857 5994469072 6167675989 3824476486 5015474719 1064176456 6227690828 4789208751 5241200900 5460659684 1590686307 2267885324 2007542734 4527869509 4626043830 1373106425 3086391529 5071392985 5175989113 5329623479 5515256369 2206170403 2325531959 724499219 760483696 biotin 1967481 2747558 3583780 1442110 2479650 3562868 3447505 2822409 1690110 1549693 3279181 2343679 3282205 2346763 2355260 2611085 708954 1804443 2993917 5320784 1918547 1543575 2242523 1534514 1832873 2186705 1183690 4082701 3152590 2830722 3117458 3213667 1196598 1371803 318072 421457 Butyrylcarnitine 478478377 591556804 410728704 263792410 662278497 650564148 400191150 683328925 674240805 643963729 509424079 511240613 881250817 454554553 188289021 413038760 96231677 495826138 383107259 503369740 559940418 254359927 235957885 213482986 189863395 117766245 46904913 89274731 405837127 412944986 423598144 428652620 140967003 143900865 45026878 49391278 C5 Carnitines 97076892 116059588 122176798 61713759 56214424 99425231 87469395 91607727 89078388 91656358 116558913 112290191 97371780 59732795 55645342 77913402 18764892 96114463 88268141 127203749 100826821 42276886 60934472 42459694 65605962 53468092 25149863 48095569 78322754 77636009 81740165 80749310 27158175 29200472 9100805 9110232 cAMP N/F N/F N/F N/F N/F N/F N/F N/F 413015 N/F N/F 206944 73384 655391 N/F 167116 N/F 1427476 1237134 178101 N/F N/F N/F 271426 N/F N/F N/F N/F 307660 N/F N/F 77413 106003 N/F N/F N/F carnitine 6480295634 7086009441 7541465599 3886114601 3970536450 5191499569 4881630944 4341664175 4081804532 3759112315 4063006881 4877315270 4975670195 4683313461 3073179142 4368245914 1155474931 5593916259 5273129685 4691749374 4811862625 1236214880 2382382536 2492328531 3556894231 3448140307 1830027001 3923858022 4604175628 4300729758 4435187710 4602094455 2088546636 2123020045 757574340 782970210 carnosine 11663688 13921410 17698281 7373471 15466037 13498232 14827454 17861283 14107778 14434632 25376544 18693173 21837166 13850213 13056891 20232801 4697380 13546849 15441246 39813795 18687612 9309695 24591974 13149912 23084301 22209412 18113054 20255645 17376657 17628731 18314116 20794840 7125726 8609049 2826017 3104768 CDP-choline N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F CDP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Chenodeoxycholic acid 2617513 10581806 8467686 1603961 18993761 31828870 4163563 1987184 13252381 14318053 5544195 2361048 29706043 29426265 6923314 6128194 9811801 41264090 7528521 8222281 19139030 13208586 4034001 3067871 8864649 34841784 1205554 8245080 14211233 12112582 11977276 13723241 4228119 4982528 1269803 1385825 Cholic acid N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 2387899 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F choline 8808449 17728905 15122566 13560008 20940296 21466350 33172233 36836860 28095641 25712997 32655394 33233308 13341931 10327241 22177806 30169318 5340650 17860369 32899374 24776704 24661617 5191586 4303738 13842188 11237587 10973256 7524503 16999428 16597906 19152782 21255853 30394071 7646873 13420918 5265889 8281566 cis-aconitate 47157580 55451067 57456589 35053560 42290928 46722545 41755563 51871456 45503196 48963984 52429663 45093299 43244643 39494527 33040838 42848849 13917471 56250544 45235511 48128075 46595813 21626521 29402569 24624438 45664710 49569599 18754058 36005149 40043589 43041414 43632488 46210317 19460331 20121498 6636492 6841873 citrate 1226869871 1648700633 1694199888 1071299721 1216380688 1153602603 1382937405 1482747291 1261807379 1365601852 1513309561 1361564856 1348770851 1227753370 914275800 1208057023 399676550 1124788005 1207307006 1406503361 1382720745 551210362 787821624 768347185 1284650524 1373024385 612771409 1117311734 893846321 1214963133 1214390885 1266668016 557973468 580980239 189807349 206713770 CITRIC ACID_1,5,6-CARBOXYL-13C3 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F citrulline 1246015253 1530942165 1555981426 976431203 1248670017 1418956662 1316374698 1377040867 1476974047 1352373245 1451097966 1487039212 1639525734 1407970929 889049647 1156036060 498359960 1484922658 1347415625 1261114081 1496930450 556810328 760754303 846547522 1466772883 1310438798 721293217 1174322930 1244691991 1260544032 1328157088 1489287249 659957801 752369568 293229268 337339167 CMP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 42036 N/F N/F N/F N/F N/F N/F N/F 142052 N/F N/F N/F 118854 N/F N/F N/F N/F N/F N/F N/F N/F N/F CoA-Ellmans_unc N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Coenzyme A N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F creatine 10685558652 11763272025 14926923455 8535478147 10810630796 16362142066 10594895165 12817577122 8188264302 8491879391 12496405668 9901531182 12045524483 9710779482 7076710555 9811291614 3262258021 8936004954 9985024707 14770193496 9651530172 4128041227 9670059179 6276511946 9643764591 10852176288 6836029600 8027197470 11097025679 10031550041 10522426667 11240808268 5310371809 5852382986 2306798759 2530190179 CREATININE_N-METHYL-D3 433869702 422536837 403540373 447907174 422825348 405355607 399552416 399824972 433409378 419223109 436784008 395293746 445364519 459238740 433975512 425176204 473166400 416039008 393630400 404171828 412908200 476666122 451561890 448199075 436411778 426902787 453287094 421590743 423100451 432194916 446899048 479637511 165422344 177205293 55507226 60485742 creatinine 1491714641 1796436003 1233317954 932946083 741001821 854205356 720603341 755638316 774778592 811625924 785269473 667176630 899254974 869470378 460441175 679817264 188454227 881470037 749654128 864903275 963978771 259659756 428073479 360656816 1006548479 1090247096 330180330 760332799 801044607 820082522 848262737 901618168 311286504 333461112 101800139 109739541 CTP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Cys_Ell N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Cys_Gly_Ell N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F cystathionine 2810777 2452197 3642616 2362415 1744227 1939480 2465035 2335529 3064120 2634214 5110355 3887448 4580585 2693692 4621116 4068568 2674899 4350724 5181760 4362561 4714794 4291595 4820764 3617803 6029772 5504631 4395071 4296044 3764420 3902862 4224562 3610370 4745532 4888366 755890 688104 cysteic_acid 173748 312283 443566 172627 169701 235814 256826 166611 144546 136844 228755 187218 182496 232115 300122 244746 N/F 239102 245059 159785 127624 N/F 199878 57057 90747 135963 N/F 145197 N/F 159740 190631 284218 N/F 73315 N/F N/F cysteine_13C3_15N1 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F cysteine_unc N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F cysteine-glycine N/F N/F 328804 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 140891 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F cystine-13C6-15N2 40879782 53065789 22114032 4789503 9573097 19666077 18657089 10948044 33246468 21298524 30542575 28686694 73887185 66658517 17767330 37895775 1936282 11461107 3722949 3635171 3937543 611369 5194836 3707161 15023515 13858061 11222982 17423242 23242827 25153748 19994236 17855313 12327513 10065806 3944719 3302171 cystine 45098775 78931322 61438164 29720611 55714732 89643075 68236522 55443905 74239614 60468712 78541488 71381560 149339662 147437732 53483095 87067908 19778478 66918595 50549387 34680590 49556332 29150985 38031601 29098558 78259021 54535563 48411892 81440980 68512948 71781944 67048954 68077532 30722100 27084425 10468208 10203828 cytidine 25204136 31967889 43186598 19179843 32014267 41089746 45239521 34258037 22050095 24259647 43227070 29500309 39101882 28978281 31595114 33099710 10745604 20922722 37773715 58966754 24794417 20413763 29529084 19521496 27961688 24678993 18169389 46227505 36161709 34515063 36246423 38837167 16391066 18798938 5728071 6841424 cytosine 52143680 65237069 86487961 41911201 67482334 86543896 89781962 78724210 46839925 49945605 91990791 60233605 83400173 59836668 65061695 68587811 23167107 42942734 79096905 121236743 53361541 47323591 60929034 43262733 61809831 54343341 38093263 100303303 75355411 72464962 78338932 83685909 34149410 39590904 10600436 13936295 dATP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F dCTP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F dCytidine 15535226 14293348 13342491 6765176 8960078 9308558 7562238 6954890 6997170 7947086 8492611 6511772 15164123 8003223 6654888 10176976 2512855 8761867 7637199 9907105 7214695 3210326 5815743 3996740 7694529 9761638 4018336 7043594 8714615 8415058 8864155 9368041 3378627 3590264 1270390 1269004 Deoxycholic acid 2617513 10581806 8467686 1603961 18993761 31828870 4163563 1987184 13252381 14318053 5544195 2361048 29706043 29426265 6923314 6128194 9811801 41264090 7528521 8222281 16511108 11316092 4034001 3067871 8864649 30895839 1205554 8245080 11918037 12112582 11977276 13723241 4228119 4982528 1269803 1385825 dihydroorotate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F dihydroxyacetone_phosphate 1293949 809602 1148847 N/F N/F 423756 616804 759012 N/F 460778 558894 222269 1227879 345582 316914 435289 60511 N/F N/F N/F N/F N/F 1356649 187930 259174 593476 485761 156915 519281 536658 459250 362010 269382 156179 N/F N/F dimethylglicine 516559073 586853472 521442366 262108657 174386808 195493022 141975703 136163020 195774585 213528182 132599267 90272329 242924677 228533754 115915743 153061130 51672750 201003417 95419688 114617578 157844483 71912315 74982600 70963866 180437056 170392394 49809041 95905945 210343670 198873230 206140140 214501060 109500100 115488679 47315199 48332132 dTMP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F dTTP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F dUMP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F erythrose_4-phosphate_unc 59280 N/F N/F N/F N/F 41434 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 38560 N/F N/F N/F N/F 37159 N/F N/F ETHANOLAMINE_1,1,2,2-D4 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F F6P/G1P 4992216 5791168 6231164 2320803 5064520 7608082 6593407 6472552 2822985 3559338 5048675 4464386 6265832 3188203 3530703 4221492 811083 1818762 4625829 11831647 3653894 2125858 5758443 2973699 4721149 4166943 2758637 4426600 4828822 5132902 4494580 4526626 2002096 1881308 443166 458802 FAD N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F folic_acid N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F formyl_methionine 6534258 10490053 16095973 6829378 6590665 9050114 8360017 12085760 6128884 7086467 8431086 7591264 8053637 5326968 4138836 6619612 2128176 7062124 10456357 9747243 9301225 2342128 6372811 3451473 6517152 7095432 2752610 6826542 6387783 6662295 6816913 7333385 2139325 2315259 666374 776005 Fructose 1,6-bisphosphate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F fructose 8625518 8075678 9777488 5197960 6996588 10230245 9590003 6074213 6799151 10564292 10095656 6470942 7068949 7433124 6059540 7499976 2730562 14200544 12321399 10304894 10767459 4532914 8480317 4389394 8169035 20875232 6366256 12359504 7781680 8544597 8635779 9823083 3903248 5178330 948936 1250408 fumarate 23148588 30148440 33553717 21089752 27503359 38728480 21537201 43495003 24530534 23831641 42739245 30737114 31474165 19012802 18046966 22083349 7815795 22585813 22229722 33175997 26401443 22740754 37674989 18675753 53110567 51958715 17052643 28394427 27292839 29824437 28172024 30762183 16398372 17343732 8085218 8555116 FUMARIC ACID_13C4 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F gamma-aminobutyric_acid N/F N/F N/F N/F 3013644 N/F N/F N/F N/F N/F N/F N/F N/F N/F 4647827 N/F N/F 2889875 6274403 N/F 5627720 N/F 2053237 4948098 N/F N/F N/F 4339505 N/F N/F 3392537 N/F N/F N/F N/F N/F gamma-glutamyl-alanine 36262575 48220770 40021208 31618351 33079630 48464110 24290625 46542128 58134929 62448128 41990702 42474746 65962706 42945368 15736247 31929146 10617210 61018501 29289266 34951919 61947621 19327048 23192668 27169321 91979636 67118685 16555230 37566205 40140482 41649293 44327143 45611910 16443144 17719676 6459312 6978128 GAR N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 46596 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F GDP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Glucose 6-phosphate 5573564 6716941 8298962 3419419 6606408 8061880 8114963 5939422 3686568 3828989 5946155 6159142 8086846 3573332 3194083 4218752 1135052 2000925 6385975 17490594 4678182 3009983 8639876 4523138 6438306 6176927 3717337 6133752 6069505 5932236 5773178 6139520 2512242 2483246 630623 646751 glucose 40748428 41893641 46746588 51551068 38222142 39396029 51582439 44944771 50607093 44895766 62457839 54736362 49235813 47438566 57082038 56704201 45364006 48102648 50447575 48318573 48314703 41952324 50689148 42479556 94170471 71739642 70333349 85697174 55172497 52957527 50324637 47418765 41869806 43413370 26872448 28524026 glutamate-13C5,15N 105898819 120675507 105355311 68105192 97850367 104950022 108141590 106532961 111235751 120338279 105925925 113353194 125972935 109033307 71354351 117236596 33418792 123753243 116270709 100517625 132605630 33077759 49804132 66566302 107654211 104044556 63897636 117865734 99846263 102337243 99826398 107773824 46067757 47859913 17479629 17060088 glutamate 92050823 120064670 160606857 101770849 138338446 144112918 175307653 163269044 104449539 117644489 198549020 163451204 149692642 95468306 118367669 130121998 28137469 66873646 138973892 198849917 139024271 66137134 156140529 104921063 122205087 108910527 88572644 107803950 124752576 131692043 130550914 141922835 59384125 64282745 22823778 25724564 glutamine 3727873307 4110393422 3731948814 2926290128 3010263463 4019752556 3712610145 3878114639 3749386032 3457177721 4063274081 4266178500 4325783803 3754491705 3027218848 3975425728 1435439535 4073280589 4083403602 3861163407 4074909642 1612950312 2328650263 2740229039 4279990423 3920180648 2427159234 4065549553 3885044239 3612536993 3808283864 4047797882 1981412890 2383755386 952979279 1100327104 glyceraldehyde_3-phosphate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F glycerate 8254921 9062327 9019870 5038874 9675970 10154504 7776407 9703368 9895590 11518577 10307362 10375832 10617671 7514437 9880084 8945632 2087906 9790505 8214464 8327118 12230443 3543783 4684766 4390124 8498282 8787695 3732495 7383094 8124989 7831388 8600511 9227349 3670649 4337544 1379934 1846569 Glycerol 3-Phosphate 4832677 5741805 8452371 2839277 5100921 6090843 7032251 6101093 4411237 3785969 8172195 5949981 7350556 4447636 4352070 5226685 986781 4256933 6109741 9016495 5044808 1628078 5557673 2788329 4884019 4520934 2431890 4383556 5143409 5322519 4573894 4578292 1729136 1725025 469990 542249 Glycerophosphocholine 1470204862 2883798045 2488900090 2254531502 3556698341 3164651018 5320373596 5125174653 4588360933 4006220240 4747391004 5383174001 2066951264 1799959490 3683168792 4789650729 856666946 3041002102 4994314331 3999873113 3817004358 780502803 750532516 2191276730 1738320906 1779589167 1189434839 2861623528 2707457885 3002930051 3584113051 4630324337 1395723487 2037563709 830874653 1302271578 glycine_13C2-15N 2030225 2590642 2310129 1377358 2211885 2450561 2538290 2747887 2158475 2883567 2627363 2483719 2666169 2142183 1491302 2440655 624172 2868779 2614647 2046737 2644082 627884 1001744 1300766 2822020 2330675 1345016 2917670 2052643 2090601 2385899 2530514 929803 1142129 325049 352961 glycine 15662312 17849719 19825057 12859479 9876885 12524909 12408478 15144475 12596735 11550012 11906880 12494278 15325704 13207512 15079782 18183448 3338777 14120181 14315766 15423879 14190506 4279243 6387019 8044640 9981508 10028352 4497178 10652029 13131781 12680599 12572333 14756684 5920625 7131387 2135069 2839053 GMP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 267893 N/F N/F N/F 39498 N/F N/F N/F N/F N/F N/F N/F N/F N/F GSH_13C2-15N-Ellmans N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F GSH_Ellmans N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F GSH-13C2_15N N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F GSH 2996339 1386747 1636345 3834902 3701824 1953254 N/F N/F N/F N/F 2465677 2645109 1295836 N/F N/F N/F N/F N/F 5236211 1050151 1352983 2868805 N/F 4418179 1186574 N/F N/F 10209375 N/F N/F N/F N/F N/F N/F N/F N/F GSSG-13C4_15N2 16470032 20154696 17067390 7466231 13466305 15864203 17424142 16601381 17761111 15117005 18866283 19165478 22337714 17988848 9292395 15179315 2445216 10453337 9396595 13230936 11657663 2800760 5818600 6207455 18291325 13664356 6968680 18731615 12795719 13645071 13806239 14470282 4713725 5119040 1290353 1331522 GSSG 19755404 30909903 45245497 15647159 18431613 14840605 18265688 21564976 12113597 11468784 23924084 13476943 26244064 9594815 8945247 9959965 2052143 5507439 9133811 25434834 11146021 8689774 18449623 6438151 18011669 13405646 6741435 16401011 14434039 16122798 16431915 17356783 5776424 5715021 1424324 1554675 GTP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F guanidinoacetate 122531275 128506222 133192771 94191083 74261998 86690799 109177294 103027350 88091756 65048375 107757607 118219720 107153269 87513647 72274060 101691015 24677260 75377874 127300462 105155255 82936830 26343982 53493376 57489285 52580994 49839195 36262681 68167653 95106073 89574969 93318384 105487224 43502921 51150612 17085233 19141622 guanine 14888479 24949705 62334044 25743783 23259043 23009049 41500688 29609835 15214497 13065039 42618438 35713147 23624397 17011672 19528065 24624299 3768228 2460164 15107023 72263650 18355855 11924547 26423178 25316339 7293982 13957342 22512626 28230552 28429289 27197580 27562578 30330527 14563044 17005820 5315036 6351264 GUANOSINE_15N5 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F guanosine 8265651 14791231 37123309 14624289 12587375 13507300 23576780 16327378 9169921 8194048 23753754 20187490 12754321 9815107 10723132 14599105 2166010 1475794 8266416 41478165 9568760 6510758 15807316 13594763 4431472 8298401 12579198 16125159 16757199 15839776 16043666 17398114 8189853 9104206 2687880 3381077 H2PteGlu N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F H4PteGlu N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F HIAA N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F histidine-13C6-15N3 1282015105 1365906441 1202717435 985653840 1067480539 1231545195 1205486709 1093807105 1401251599 1463808582 1421084564 1469643688 1708213114 1495236609 1055602435 1418233374 508851949 1626970796 1532228276 1213546152 1649269272 423914247 695971188 991033589 1711978864 1529860070 879704956 1639504806 1422846632 1282315652 1308628263 1476464584 661355273 760960628 221914533 268784381 histidine 3626454350 3705397923 3304855196 2460478551 2679231446 3641107414 2769267452 3125373304 3731366184 3217348619 3319504236 3696543850 4315615582 3569028534 2513839111 3360477889 1038920788 4214743195 3541756742 3043472727 3980839866 1299553596 1570588934 2444648207 4764456638 3533548388 1969493993 4211344884 3583737778 3250135228 3271425123 3754676336 1670053334 1973458853 660043281 694618166 homocitrulline 97651493 122162370 98568027 68721815 17629677 19416810 15398450 13634661 22464703 20020291 17157846 19357720 25322368 19298728 9725592 15517536 5018366 19272180 15253949 15588556 22580475 7396364 7479621 13228896 18334302 17819484 8941245 22051238 29887275 27909034 28672784 29351854 12721938 13576270 4569979 5676622 homocysteic_acid N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Homocysteine sulfinic acid 5420339 4583631 6638734 3272477 6082512 5954606 6320781 7306050 5412628 6679891 10753925 6249801 17912545 11242738 6150500 8891128 1561630 6131091 8940252 9553789 12768534 2116995 9185053 6218787 7854770 10630598 9378634 6435291 8219176 8935662 8310625 9084976 2882510 2712114 1067894 938458 homocysteine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F hydroxyproline_gammaALA 12670372 12177479 18147536 15770362 8156895 9753705 15776973 13873369 5823216 5350255 10300017 9244513 8406083 5694067 11390982 10652443 2677119 5809670 9570665 8759528 5360970 2276303 5740680 5702633 2954412 3911297 5095054 5551179 9818548 9630887 8588060 8797524 5147415 5610588 2323087 2528648 hypotaurine 4392023 6122285 10034805 4599893 7045592 5939514 7872788 7148097 5825414 5634342 8599836 7399202 8880703 4888544 3308706 5288873 1175444 5590348 6715184 11291901 8279430 2707041 5295806 4734044 6104115 4638746 2476292 6582112 6142801 6502786 6677941 6456233 2289853 2146122 667278 691472 HYPOXANTHINE_13C5 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 151431 hypoxanthine 832820714 245953619 185763975 N/F 82383348 29545312 N/F 839200 1090241 406381 6569150 N/F 354722565 5166005 2346147 N/F N/F N/F N/F 6897181 N/F 114448388 133248845 N/F N/F 211057 N/F N/F 9097085 2286324 N/F 185994 11069905 N/F N/F N/F IMP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F INDOLE-3-ACETIC ACID_PHENYL-13C6 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F INDOLE-3-ACETIC ACID 1222340 2758531 2753339 1086402 1536427 1861001 630833 935804 1374810 1972334 1116333 513308 2783771 1828393 746236 1116816 607431 1700772 746365 814637 1326003 1041107 423479 541220 1738427 1627023 299689 762019 1232833 1341302 1317921 1422335 409478 573949 184524 242272 indolelactate 8576723 28754964 32786519 9403325 14093517 30307459 10131095 9482790 11934653 16421717 14423117 7629883 22218918 14946966 6495940 9169009 5239403 15279063 10887566 10248551 14846872 8117275 9486855 6448300 25800070 20021558 7445019 12949754 15863088 14197984 13084222 16112214 5623486 6519714 1869112 2285010 inosine 251968944 172412290 238958052 78458585 136607280 112169044 115320530 119848588 148878926 124274295 191832379 137249930 166397820 116767419 84796930 132149230 30559937 54876622 38862466 234654964 110065506 55251466 141937581 75464065 57211767 157705219 123338954 121325580 144993487 145681066 148061023 162524115 65087237 74106804 20372336 24474035 isocitrate 1226869871 1649300068 1693921887 1070710214 1214067876 1153602603 1382937405 1483366488 1261982638 1364848610 1512730898 1362022388 1348770851 1227753370 914671522 1208057023 N/F 1124991890 1208471612 1406503361 1382720745 549708166 787253025 768347185 1284650524 1372499599 N/F 1118809182 893846321 1214712334 1213504775 1266668016 N/F N/F N/F N/F Isoleucine-13C6-15N 264741018 296602609 284623658 186458605 308371952 342577251 307656931 311167107 307574747 322620552 317113793 320821719 319994072 271215340 217318238 314589310 106845302 318828854 317931216 286648702 356211935 110420543 166787160 174812906 328110868 291962063 180515606 337203121 287684144 288905337 284733144 304962728 133848693 144759902 53832348 58401883 isoleucine 942949086 881507197 919153061 492001590 874548535 1112126241 819016640 870326803 1189431986 985519580 993803892 1057120660 1068838170 587771328 527364104 746161675 270315106 1115604176 777725812 799927479 1118694144 373064272 581108575 575780591 1095116891 815372318 530818588 995322839 904447304 909012539 938870429 933492356 370622109 391346841 163057021 183066270 Itaconic Acid N/F 515278 488432 433246 892322 459600 195266 N/F N/F 748839 624412 N/F 499290 442823 340186 321039 400368 N/F 764955 463188 N/F N/F 149415 176591 N/F 597061 192830 N/F N/F N/F N/F N/F N/F N/F N/F N/F Kynurenic Acid 16356314 26519659 33428432 19339078 18096061 21444917 10818440 19940933 21721153 21848805 24670366 19170333 26274502 11991961 9377847 8883912 3013901 19107585 12677242 17220535 19144636 11595462 18795246 12317584 30120951 25439866 N/F 7276158 18164109 19149596 18877190 23293918 N/F N/F N/F N/F kynurenine 181916 N/F N/F N/F N/F 172118 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F L-ALANINE_13C3 24772585 25732592 23525004 15956254 21376525 23249848 24565760 23071392 23245334 26063291 25103673 25472437 29331367 24405365 18782378 27669938 7763680 26648812 28201747 22152477 29294715 6815413 11469707 15067927 25635945 23644296 16705786 29375058 24369580 22339249 22812286 25883806 11323916 12819585 4944905 4983175 L-LEUCINE_13C6 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F L-PHENYLALANINE_RING-13C6 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F L-TRYPTOPHAN_13C11 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F L-TYROSINE_RING-13C6 1161238 662020 481451 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F lactic_acid 5072990798 6794552450 6656545934 2885330404 4078596781 5312759473 6128727942 7111059404 3245681086 3485574299 6181440158 5806198684 5774544410 3138402784 3019788455 4245721229 717596459 3839768388 7447584355 11038802194 6562504032 2077989168 4451052266 3930982814 2539886964 2386399299 860813677 2205429798 4499833746 4688149717 4613189835 4791309564 1655393489 1715432769 532454480 558517530 leucine-13C6-15N 251168972 279966616 276686962 148268179 259953075 264966646 272473455 259132872 237640206 248396067 258272697 264027348 284208184 225895842 159177823 266366310 85565179 265626362 249499894 266002237 290515867 84603555 135386402 136454124 231273430 248963114 131105299 258698821 228258615 224560691 231755348 244147464 98546788 93791185 43688087 45665591 leucine 1468814060 1587058981 1757763467 899727824 1121670695 1432144622 1084387115 1335439777 1396736764 1189692259 1374770140 1444186782 1424485759 734727097 600340839 979213924 331619315 1282523009 1021423770 1154619075 1513137375 507736749 765935604 734914638 1471021412 1061983835 621869467 1223554868 1097880981 1110519366 1145644501 1205599971 479618847 500731606 203446293 236348301 lysine-13C6-15N2 67801467 81952599 64802302 36602918 58673887 61548255 67982068 73433948 68336787 67200810 81955599 73202267 108464971 87169526 45543922 76764307 18115744 56648520 60112282 60608294 72595461 20924850 36750887 39483217 65057092 58866407 35228055 68924865 58829401 59911809 59472041 63283299 27214215 29324330 13377448 14698446 lysine 826664141 924442484 707315943 439978597 953763504 1262034797 924238084 1328528054 1296565497 1115983248 1171918446 1122290611 1515967223 1062048512 453227065 777965611 224882257 935116665 777519878 809344320 1043408354 343262413 547721756 496414412 923788319 694234262 389694791 663247551 835753512 821229981 821727440 881935886 378307362 415079737 182815937 202981725 Lythocholic acid N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F malate 260693700 331070190 371916767 238399638 322861578 427415386 237615303 481646140 281976659 288915466 452603700 328644819 351699316 235140574 204207253 256609743 100839309 250593044 279609484 377455324 290423276 257097666 423375894 205891449 540907224 567416969 195054230 311953993 298188797 331277605 333013709 357213520 190074411 209029822 102979054 101461929 malonyl-CoA N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F mannose 13471245 12787098 13018784 7941862 21206488 18108590 13073778 19553598 10968992 21216415 16251964 11075994 11885901 9334721 13921224 9845651 269824 14271446 12150712 23582124 15454803 4845829 5055242 6951442 13049958 13825098 13400892 12116323 10073819 11968771 9913515 17441348 3743467 308301 N/F N/F Methionine sulfoxide 145752575 156663352 104304901 87155013 90066716 150906763 82643589 125210727 180807891 188493374 138816730 204312682 184722768 100629939 46234940 103857751 17427201 147858607 98676224 91154960 179818457 53054422 79359901 118879750 234160124 129390942 77134285 144654085 129976502 121671227 128710642 139655237 61594842 71891431 23373930 25372381 methionine-13C5-15N 435725306 458155805 464031198 278281215 449614511 463852082 458915726 425643733 426347672 473095567 461588559 461713856 510206419 453295581 329653228 474671715 153270272 469843508 477090179 469708150 490075361 159615438 256987879 274517329 459943436 477099877 284193083 499982202 423560388 425420745 447935646 467889101 210151583 230634050 89789062 105323947 methionine 1051327130 1194853530 930765219 761241712 882935545 1117162057 901043277 1078683552 1121911762 1051281662 1043525470 1165664764 1160035883 846656438 539861433 878909870 269785473 1048127884 887753802 958522673 1219682783 439066887 721086141 682455315 1297413074 1029397419 602257195 985148687 948392443 957872435 1011039333 1068411254 472138552 516690345 201303182 234509068 methylthioadenosine 300132 1011096 1427136 602351 669611 652586 995269 606215 639738 752755 203133 133107 878619 624914 1585130 2161176 134539 93469 N/F 1222321 154923 39337 240988 479857 N/F 420493 401211 568544 885014 989151 704042 990792 280859 277544 N/F 71342 MTX N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F myo-inositol N/F N/F N/F N/F N/F 812050 N/F N/F N/F N/F N/F N/F 575789 N/F 405629 N/F N/F N/F 780149 499418 N/F N/F N/F N/F N/F N/F N/F N/F 629588 676072 N/F N/F N/F N/F N/F N/F N-acetylalanine 6855609 7582060 7188810 3318616 4689932 5932604 4652986 6203397 5257903 5404023 4709105 4290668 6334288 4263267 2866603 4204389 1151242 5651785 4750914 5183726 6092210 1949880 2727044 2239152 5244556 5688435 2196875 3923871 4583780 4914442 4835542 5288302 1583238 2137542 793806 634324 N-acetylaspartate 728847 1548048 1557824 755610 1029577 1280153 1532915 1580248 1100088 1855675 919200 973469 1836969 1457242 2626782 2269065 251533 1098890 1304075 931330 890736 373464 897574 1061953 765641 1279653 867213 1436162 1834285 1431025 1473521 1185223 795639 683279 180937 176766 N-acetylcysteine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 101656 N/F N/F N/F N/F 61092 N/F N/F N/F 45018 N/F N/F 343974 173624 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N-acetylglutamate 2469964 2730153 2489228 2180868 2323522 3434574 2474983 4142336 4347030 4636991 4197461 4941822 3982155 2310998 2248570 3509857 660299 4188833 2883273 3856497 4411889 1242965 2552728 2160872 4961665 3114561 1255279 3248890 4268411 3459233 3653680 3258267 1328910 1378750 648406 503143 N-acetylglutamine N/F N/F N/F 231266 N/F N/F N/F N/F 420322 N/F N/F 547449 N/F N/F N/F N/F 4835384 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N-acetylglycine 3062504 3802847 4519458 2592076 2231806 2080005 4106659 3007139 1509774 1636116 2732621 1743250 1928839 2123930 1905011 2155611 711059 2230417 2937376 2381575 2269595 627138 1286036 495678 1769393 1564658 885965 1571784 2296764 2351955 2570584 2118659 956218 827620 291656 379488 N-acetylmethionine 8748799 17136223 13960082 6194719 6201197 9385667 4938735 7920246 8690244 9143767 8335897 6834542 9528972 5856606 2360288 4446637 1410276 6864307 5131724 5448657 9187888 3196989 6877748 3720894 8609681 6004800 1864483 3614679 7044229 7116644 6875494 7846632 2685443 3018333 866724 758515 N-acetylornithine 1646877 3533512 1540543 1643674 1543224 1435162 1393715 1437908 2076938 2601512 2412400 2231865 1973621 1674077 909772 1820177 421629 1733118 1820515 1641552 1992469 1079479 1065609 1411757 2319155 1890557 967235 1740504 1970217 1859779 1818739 1975530 1146146 1105028 413240 606418 N-acetylphenylalanine 61188983 75077211 63522038 28469287 40994380 66030545 32594566 50047949 41570387 39594692 32560336 34636495 48323516 29300441 11148594 20819703 9936850 36847438 23222118 28253984 51701807 18455154 19757193 15581391 30896249 22983816 7054579 16573403 32517214 32144401 33330414 34952514 10638702 11263509 3268628 3529440 N-acetylserine 1058260 1352099 1612665 331235 294891 903099 537798 442763 462927 4916085 392529 256011 1389650 667610 1411068 1392023 N/F 960010 214252 787294 1007066 226344 503630 N/F 1221778 1378595 181736 695949 1155304 908079 633909 598550 N/F N/F N/F N/F N-alpha-acetyllysine 31239420 34524353 44143316 23640227 17550008 22690175 22517028 23864980 27027646 24610486 28038187 29028427 26577702 19172563 15644299 16725126 4645961 24341724 24498427 25518990 27699892 8343051 14736565 15760668 26250296 20605258 11658847 22779997 25182512 24197887 22429717 26069247 10162177 11546990 3537958 4018249 NAD+ N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F NADH N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F NADP N/F N/F N/F N/F N/F N/F N/F N/F N/F 246184 N/F N/F N/F N/F N/F 379782 N/F N/F N/F 838391 362947 608974 N/F N/F 632230 494267 N/F 197549 N/F N/F N/F 334362 N/F 252177 N/F N/F NADPH 153523 N/F 371062 237821 N/F N/F 387859 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 223046 N/F 425520 N/F N/F N/F N/F N/F N/F 324487 N/F N/F 610364 N/F N/F N/F N/F N/F N/F niacinamide 722768332 589225495 947862258 295103529 1088187167 937256285 961067872 683407045 444879559 322161127 609473143 285759620 644676896 187908508 324855799 360673026 209733714 484317701 591335299 792545751 783016370 246939033 401992417 98756598 1287469681 1273331087 622591160 1039419374 638749733 641925049 638282029 701241152 248481590 272538393 76216323 80723445 NICOTINAMIDE_13C6 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Nicotinic Acid 1295768 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F O-phosphoethanolamine 3400678 4386432 4418932 1661304 3333840 4871298 5466903 4412034 2777136 2806137 4392954 3669111 5164222 2522136 2373891 2752467 514608 2055226 4315160 5921302 3260636 1172608 3085720 1820924 2298683 2506658 1791031 2462987 3348579 3255067 3141898 3137226 910377 661111 N/F N/F ornithine 297796040 281477685 218715711 204783875 178899212 207189984 177985724 247609833 249868712 209697285 249631366 223042894 253858443 232026561 173922488 206538607 97910085 186419635 174935945 167381118 193486623 113169548 160890038 148947059 231730201 165005716 143255412 177437773 203411754 211285799 208467788 230474647 154763767 174292661 84225648 98841741 orotate 10946187 12599619 24432750 14113047 10345603 10735643 21729675 23924772 10895860 11388320 27160804 27900073 13530082 10238329 10958327 20561468 2995632 10050128 24155854 28459896 18348967 4562623 15142952 14974354 8811983 8910058 10577126 24855473 15129398 16224329 16986529 18195668 6216259 6709190 2076846 2175855 p-aminobenzoate 3413291 3875935 3439066 1332025 N/F N/F N/F N/F 303379 N/F 247358 324334 N/F N/F N/F N/F N/F N/F 274246 N/F 218749 N/F 125587 480530 N/F N/F N/F N/F 587659 523581 743809 1382674 597858 N/F N/F N/F PALMITATE_U-13C16 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F palmitate 2923614321 2654503419 2788949234 1729196097 3221952795 3265547720 4090985382 2914725637 3054229938 4122072252 3177496165 3828231064 2018803758 1471696506 2253782067 2755896978 1078804625 2748210762 3299278905 3498768318 4396656733 1231904848 1409510992 1651271026 903685326 1075484714 651681533 1198987020 2458696006 2608854966 2720832895 3140084124 1016371588 1214697106 407270128 488705754 Pantothenate 381934900 586275182 241661363 103276899 290608586 399398627 130231665 145893335 265642119 271987683 111458306 89664564 171693053 300541984 76198407 98058803 65866602 272411995 101725459 94003080 242483430 109526175 98797603 69221817 215731344 216299045 43716077 78652129 195751896 197274342 201230099 218850451 82148237 87055095 29680268 32466588 Phenylacetyl glutamine N/F 470924 734073 N/F 567537 739764 942728 1003473 603236 529295 666566 1313477 1416149 383777 1181130 590335 N/F 1185007 752638 711450 457291 N/F 1161335 294399 236503 367921 N/F 450002 1174776 300175 544643 387930 137568 N/F N/F N/F phenylalanine-13C9-15N 879702265 964569816 922262447 555009990 898634938 922029268 906855299 867069464 876554205 927289758 916049837 882044740 1022270412 869500589 600199055 932113005 328602653 931283154 876525036 891380353 1020423771 326718655 482573975 522332226 941467877 912788494 542898561 955513767 833529976 850852648 854246650 916934522 381936430 425923156 165120851 186062730 phenylalanine 288652053 329805977 329035293 171449314 262144979 337578642 283654877 364017196 305127478 301102017 312120044 304937172 321835349 211689903 146762072 249354086 73744884 284513214 257321411 281107606 380611878 112340331 159948832 157864654 360564394 263919187 137905247 269410272 238731288 259852829 251667125 275313284 99134099 108312601 36351287 40316549 phosphocholine 166795556 244474972 230332400 83103007 89558881 181693489 181096578 170466084 115853690 220802356 197289657 147938837 209110682 117790593 307401398 326794657 21728037 99113044 160330696 183573448 98790750 36796601 115971481 67309927 93277360 88143499 68275716 97479038 161149431 136226634 136889947 150114342 53874335 59559078 20940331 22685640 phosphocreatine 23178859 30248970 21433723 7006902 23555029 26382398 40269376 19727977 20410366 26125699 26311103 25158814 26864841 32440593 23675717 31825917 4278077 10240087 27508964 35332195 13355479 6071628 14193798 13567322 20194891 13120250 10673992 17948904 22952618 22585017 19895911 17928286 7788263 7124879 2925741 2632156 phosphoenolpyruvate 1404826 1272902 1854589 219180 977275 610660 994144 1061085 309000 271243 2658977 534909 2616390 940691 430758 606025 43087 141472 347121 1489032 232487 609255 2200197 306405 358240 395550 544709 348822 954830 690185 667669 573090 330495 244087 51900 28824 phosphoserine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 149614 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Picolinate 883161 2702314 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Pipecolate 199150561 236446704 227123420 118609168 138003252 175534157 145194898 118912448 147523287 155225422 150783475 120211795 199765045 214765163 138598436 155781220 56486459 180611365 136626879 166086178 141302838 48988417 68486891 66944114 150516814 158688113 56061527 111913089 146115340 151924027 152925520 161872839 72426500 74719838 24516769 28816934 proline-13C5-15N 877865251 918690585 836607059 508251246 806491561 817698419 757617940 716925209 734875202 786229383 754657818 740481336 874004163 742592697 515393522 755314972 280919533 823543305 805616683 775537305 888825976 271842832 401303399 462904472 771633302 797109386 466134861 836556694 740120375 714488852 753355220 843059013 390171180 449726924 173442750 196582938 proline 3023193905 3334866094 2972499423 2092237096 3204759244 4323734421 2924468894 4016321481 4316873477 3878928503 3774763473 4001106580 4581854667 2922458138 1905334830 2876233030 927877846 4330478915 3113054590 3264043708 4744288617 1708111695 2516875257 2435474076 6343862676 4344794388 2317647521 4057244306 3513882953 3457433514 3587822597 4064445804 1892677458 2210785524 841228693 971733784 propionylcarnitine 674463387 892405664 724006618 342321992 251064209 448770673 328290009 345759668 406451237 462154692 448518257 428623809 429864262 312948851 200115629 303949726 73958944 475424455 314453614 429289906 451715619 187123978 216998121 180008187 128334680 145307622 58612855 122782114 353639503 353117138 363658135 362599109 120881946 123100474 38922860 39501049 PRPP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F pseudouridine_unc 73913042 102446947 94938180 59050119 105773194 124251348 104293904 94185128 79816862 82829716 77880648 56162036 113959404 110923150 80913847 90371934 45298320 86981767 71683739 72086552 75890684 36107230 39091953 34316063 72090715 75738879 34918568 59760082 81065017 80878449 77385461 87830479 39256971 44635003 15525743 17567088 PteGlu N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Pyridoxal N/F 1834713 N/F 1104638 N/F N/F 317415 N/F 322915 N/F 216976 N/F 638305 N/F 666759 N/F N/F 384056 N/F N/F N/F N/F 479202 N/F 357129 543361 N/F N/F N/F 568673 N/F 712824 311057 463206 N/F N/F Pyridoxine 1900806 N/F N/F N/F N/F 1613628 1632020 1058195 N/F N/F 449776 329435 670977 N/F N/F N/F N/F N/F 327934 630990 1044963 N/F N/F N/F 3603456 N/F N/F 1154381 N/F N/F N/F N/F N/F N/F N/F N/F PYRUVATE_13C3 N/F N/F N/F N/F 93688 N/F N/F 90808 N/F N/F 31356 N/F N/F N/F N/F N/F N/F N/F N/F 19109 236308 23922 N/F N/F 428385 298457 N/F 140331 N/F 16044 N/F 41712 N/F N/F N/F N/F pyruvate 44923208 67375904 67881729 39312529 55249681 66518778 126210149 151622420 51617191 73432957 119953249 165403686 83117032 60783647 75612682 121612619 16222119 78371254 116225099 180986748 129544867 25358144 46369523 64179755 27680737 41180443 6716147 48056421 75908535 78146183 73256938 79319205 25868520 25390994 7156527 8684565 quinolinic_acid 1634723 2607095 1770541 1100323 1851725 1624156 1232798 1694221 1882243 2686163 2428851 1990324 3153967 1833225 850995 959965 484681 2032944 1360982 1373931 1992626 727102 1135052 1106325 2421556 2467625 854648 951359 1428047 1910859 2144302 2164434 799660 688112 185702 167251 Riboflavin N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Ribose 1-phosphate_unc 4365814 4313334 3481749 115538 671716 1625836 6962046 1992297 1026023 1139733 4461825 2522938 9083588 4008413 3027827 2411547 528904 214979 1322720 7464573 238825 1202311 6013466 1856184 253338 427540 2207019 1685990 3725281 2560347 1655678 1034903 1583680 1013373 786066 621895 Ribose/Ribulose 5-phosphate/3Me-Lys 6022233 5681911 7873061 1462330 6179349 5462947 8938453 6924680 2245839 2601443 9952531 4177170 9235912 2757100 2609872 2493440 647548 745457 2420968 11062167 2254109 4688692 9404188 2541039 2684514 3033618 4010869 4201540 4759855 4389185 4199804 4174531 1863095 1852481 542996 529024 S-Adenosyl-L-Homocysteine 2437784 1963720 2754955 1311519 1540194 1629741 1473514 1568762 1274559 778620 3057779 2295913 2635191 637690 554624 629231 495010 426168 1434700 1892834 1107914 2081562 5645029 1284327 5124948 2653408 1612694 2447858 2279673 1848470 1794755 1968765 1400979 1613032 458918 601661 S-Adenosyl-L-methionine 16814385 21032909 23483408 14620572 15643901 15627654 20558899 18303591 13236611 13535944 27360907 19792578 21158688 15415344 12576546 16560917 5285978 13050525 18175718 21216493 17618736 10171913 14813528 12836635 21277490 18516334 11385269 20105862 19088507 16052151 17541083 21159819 8726657 9826707 3268279 3819446 S-CARBOXYMETHYLCYSTEINE N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F saccharopine_unc 882616 914025 943511 129402 420470 181174 504638 598877 852215 1072845 873853 576150 1479787 936766 657920 540099 N/F 365287 275821 371236 194327 99696 344274 N/F 666316 883366 507773 469246 720484 847944 779103 576696 N/F N/F N/F N/F sarcosine 17541781 17476175 8819456 10022273 2935535 5568060 2662725 2861592 7417742 6550324 4442897 6264454 6900628 4385299 2793901 4900155 1016102 7711080 3675348 3374773 5889025 1683280 2468194 3412396 16114318 5809512 1303632 4870831 7049439 5848183 6209676 7450016 2819741 2915010 2398524 1073537 Sedoheptulose-7-phosphate 352700 410774 479748 128748 588041 517162 798217 515730 149345 258559 827938 491297 682286 177938 333176 305710 69072 127689 468849 864863 200504 495758 843511 184243 353544 218341 271896 414874 426512 435935 425453 400210 145395 127223 12673 9705 serine-13C3-15N 16068940 17642770 17228074 10698457 17008988 16931013 17417369 18140426 17240467 19069940 19643713 19040370 20882382 17369465 11509926 18706346 4868038 17780071 19888028 18492306 22019834 5537564 8412477 10978781 20197211 18404085 9628321 21861533 16473580 16810195 16746591 17547759 6822551 7341641 2797894 2988497 serine 70848203 85928470 77185788 45010105 76245294 104687672 79650378 91333689 105077952 94585004 87932804 89911825 111340150 92832062 76788107 106451357 26743564 110743234 86751046 84693563 121882556 39675158 52494252 54541652 116083975 91413020 41053892 76225707 79482600 82042596 83225205 89711804 39568779 41716177 15205939 16883749 serotonin N/F 86836 216530 N/F N/F N/F 54113 N/F 144358 N/F 139368 95948 295479 100901 N/F N/F 39963 N/F N/F 118107 67959 N/F N/F 59243 N/F N/F N/F N/F N/F 103330 57244 40162 54516 35069 N/F N/F SODIUM PALMITATE_U-13C16 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F sorbitol 3400721 4339214 4317597 2611626 5548427 5020502 4649342 5682723 3673704 3886232 5061866 4348984 6377385 3601552 3813851 5648470 1169025 3596799 4091068 4357620 4981833 1799973 3667250 2795221 5788579 4313224 4374194 4694564 4395166 4327921 4222766 4109035 1919997 1951696 875309 746198 succinate 20203803 29586736 32866342 11798184 16961268 21783721 20283200 26200099 16604848 13577254 36731540 20135735 33096873 12606467 10992230 14474283 3315419 12888669 33383919 60895437 21429617 17749567 39797011 12995318 61484348 31404164 7214815 23769878 22996636 24497786 25408478 24897830 7994435 7852894 1909672 2773595 succinyl-CoA N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Succinylacetone N/F N/F N/F N/F 1560847 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 497005 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F taurine 1074909928 1151908591 1343416193 894102227 1211998463 1519545247 1314342426 1400103138 1010120620 959634152 1454232328 1195050503 1357817624 991841447 888081067 1007513978 458922332 1040673183 1178931592 1580146367 1149656686 663699326 1184817072 836164533 1399899402 1346880336 1027311278 1396091543 1143474002 1163885837 1196554211 1321006210 644596115 758169698 303395159 345689716 thiamine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F threonine-13C4-15N 77363234 79440386 76474647 49569433 60920584 71699671 73914564 63414840 69928667 80734040 76660475 77899199 90495890 81710688 58084500 81701259 24110043 87566576 82634764 69811565 89812693 22559362 40867464 47304912 93848732 84680566 56683677 104565038 78500595 70728525 68890997 71779672 35552629 38300428 13027784 15677503 threonine 432784034 485831622 426454918 283859210 458380923 730150722 538266542 543730641 727623761 698423625 642438409 700310436 720139876 536866936 367311762 504991161 158018484 798381084 533478222 503009916 759318133 223839721 332525313 367747498 860109808 684789256 405960451 664009488 617173193 560179228 512094932 565678569 265115606 295002368 103335896 110498563 thymidine 783722 1554150 1084211 711336 1516887 1402212 1352586 1640955 919424 1283772 1401081 1373813 1315898 969782 1392372 1475739 428643 1024354 1734102 1608373 1353993 431010 662218 588654 942978 1240980 522800 1062386 1045679 1144248 1235048 1288703 432830 570702 167258 228511 THYMINE_1,3-15N2 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F THYMINE 8185333 13165095 11114473 6116778 8340715 11054152 10018925 11150160 6519130 9387819 9866073 8474921 9765706 7865828 5622502 9699934 3261382 8974940 11453484 9758304 9060077 3799211 5065622 3738037 6412540 8607328 3007379 6618060 7323268 7422462 8039292 7936225 2438602 3289143 624632 623162 trans-urocanate 1709042712 1908903734 1862492276 948685402 848825015 1673366158 1195790918 1280087700 2354858014 2700338031 1430465432 1060700143 3010628268 1688664544 1263644301 1301432327 402083051 1682912014 771385708 887333327 1433504096 1344914476 1381536125 663610138 1308660781 1110988487 677701869 631966546 1530178868 1445160942 1507256811 1618489092 789274825 868498737 255360754 295834827 tryptamine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F tryptophan 1328923134 1726245196 1261704863 898306852 1611981714 2123804498 1121110126 1309807023 2152590882 2044472061 1713599338 1549801576 2336617591 1762265874 870397715 1271202764 764286769 2232558362 1227979937 1311859815 2197980178 788114569 725909655 936170754 2164796255 1720429455 708650837 1176045775 1466994803 1513802335 1581663930 1619535762 624592545 670887273 253971585 289703331 tyrosine-13C9-15N 289926068 326466091 314438690 196437493 292396288 307344428 307764596 278343192 286631769 311477498 298673937 318495883 330251764 280442871 204595400 306152344 107349812 310493031 322539311 303993806 335391782 103991790 159657135 188009076 290217084 290440089 181417856 329147486 279279605 280179562 285254211 295839655 125112910 128262085 51113660 56494939 tyrosine 618700367 756891735 768213374 523653240 755687711 1059012133 828641655 986353617 1065056908 956880554 1094844426 989088127 1040490106 802262462 577511080 817952151 321204896 997144953 999520475 876043720 1022115988 374572965 699764430 552656499 1203738683 855803369 482007128 725804407 844735345 858882384 869864352 871540866 370056912 386348231 154526913 171684693 UDP-GlcNAc N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F UDP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 217207 528439 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F UMP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 165664 128835 N/F N/F N/F N/F N/F N/F 106287 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F uracil 3159786 5685068 6673736 1955298 2790682 3737209 5767821 4376627 1652736 1509285 5960967 2926725 4042558 1769065 2589412 3539622 758794 2593738 6447360 8907383 3772562 1698029 5685684 1784946 4105463 3738112 1194324 5950044 3203242 3504315 3766285 4044500 1172059 1275595 482031 577695 Ureidosuccinic_acid 841517 737496 675489 494892 414581 504545 438761 568895 549796 562811 733739 567348 697207 481727 354264 440592 111180 290146 461223 483541 470748 235391 493431 409558 472611 436933 321814 567062 745594 545104 531235 607864 346894 380083 106609 108973 uric acid 372091614 480745327 454873458 286798176 306464262 426676807 463625269 421725457 378985792 359996709 476373019 339896662 446608193 328668005 244922809 254717867 177784929 310736474 408614660 559971725 446723186 288331014 415605609 291465815 618062811 518700623 245917594 469236351 381005925 385763012 397204298 449017275 225726118 253475794 109761914 124928431 uridine 3467484 6837463 11422256 4992496 10095731 12094264 16054108 16094043 5804378 7032371 16954119 13618008 9224569 4882398 5983933 10194473 1376116 3299661 11504944 21593991 9949469 6056488 8944536 6359151 8504044 5960441 5217790 16327667 7823908 8739405 9923582 11263108 2497291 3559106 694222 1042099 UTP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F valine-13C5-15N 147871427 158198889 143480891 84069651 139454618 147378812 141959842 137090885 137523494 147306740 142330276 136136958 171069912 136381695 92736244 144514314 45603558 147473531 142005989 141808588 162915026 46729891 69611696 77254431 150741707 146538753 79546917 147585345 129992481 128794435 130850166 142316118 59632699 67595600 24099121 28540335 valine 1402927472 1358143927 1246780442 731632433 1259935763 1628562388 1188633036 1410774669 1706915566 1518765343 1577617888 1718320315 1695578839 921346660 678036232 1057964022 382667563 1441642961 1133371485 1283792448 1662591537 571425063 855085815 843141759 1752435472 1305777731 872115650 1442839419 1244961057 1247883574 1311490455 1367656703 613860851 659889046 261227162 300985466 xanthine 377943442 277111460 234321947 2346545 244337544 160249830 17565111 49377494 76459395 43855963 76818078 7203750 271551288 25066820 20439197 8946896 3489932 273850 N/F 68751765 741109 103724929 90903179 1160931 899753 64230530 7904609 1742772 108058831 86944450 76827913 74625203 39193285 33423066 N/F N/F xanthosine 1330795 764296 585152 415959 634939 575388 443208 493263 532216 624183 1040034 441294 955091 481181 298439 425728 265555 608708 554892 725975 607751 746468 2163134 341033 1148479 1690006 333442 548108 722299 700087 682385 785068 350683 413520 109554 120803 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention Time m/z ratio 1-methylnicotinamide 12.02 137.0709 1,4-BUTANEDIAMINE_13C4 2.64 93.1207 1,4-BUTANEDIAMINE 2.64 89.1073 2-aminobutyric_acid 7.96 104.071 2-hydroxybutyric_acid 4.2 103.0401 2-hydroxyglutarate 10.2 147.0299 2-oxoadipate 1.8 159.0299 2-oxobutyric_acid_unc 3.73 101.0244 2,3-BPG_unc 12.7 264.952 3-hydroxybutyric_acid 5.3 103.0401 3-hydroxyisobutyric_acid 5.9 103.0401 3-methyl-2-oxopentanoic_acid 2.49 129.0557 3-phosphoglycerate 11.55 184.9857 3-ureidopropionate 7.85 133.0608 4-Hydroxyphenylpyruvic acid 3.97 179.035 5/10-CHO-H4PteGlu 9.84 474.1737 5-CH3-H4PteGlu 9.4 460.1945 5,10-CH=H4PteGlu 10.7 456.1632 5,10-CH2-H4PteGlu 10 458.1788 6-phosphogluconate 12.2 275.0174 acetoacetate 4.23 101.0244 Acetyl CoA 8.17 810.133 acetylcarnitine 6 204.123 adenine 4.51 136.0618 adenosine 4.1 268.104 ADP-ribose 9.97 558.0644 ADP 11.1 426.0221 AICAR 10.35 337.0555 alanine-13C3-15N 9.02 94.0621 alanine 9.02 90.055 allantoin 8.47 157.0367 alpha-keto-isovalerate 2.85 115.0401 Alpha-Ketoglutarate 10.57 145.0143 ALPHA-KETOGLUTARIC ACID_1,2,3,4- 13C4 10.54 149.0277 Alpha-Lipoic Acid_unc 2.8 205.0362 amidoadipate 10.06 162.076 AMP 9.2 346.0558 anserine 8.51 241.1295 anthranilic_acid 4 136.0404 arginine-13C6-15N4 14.23 185.1273 arginine 14.23 175.119 argininosuccinate_unc 11.47 291.1299 ascorbate_unc 9.56 175.0248 asparagine 9.32 133.0608 aspartate-13C6-15N4 9.93 137.0407 aspartate 9.93 132.0302 asymmetric dimethylarginine 11.45 203.151 ATP 10.95 505.9885 beta-alanine 9.6 90.055 betaine 6.34 118.0863 biotin 6.53 245.0954 Butyrylcarnitine 3.54 232.1543 C5 Carnitines 3.26 246.17 cAMP 5.42 330.0598 carnitine 7.98 162.1125 carnosine 9.64 227.1139 CDP-choline 10.01 490.1173 CDP 11.84 402.0109 Chenodeoxycholic acid 2.31 391.2854 Cholic acid 2.55 407.2803 choline 9.04 104.107 cis-aconitate 12.15 173.0092 citrate 12.3 191.0197 CITRIC ACID_1,5,6-CARBOXYL-13C3 12.3 194.0298 citrulline 10.03 176.103 CMP 10.76 322.0446 CoA-Ellmans_unc 10 963.0866 Coenzyme A 8.9 768.1225 creatine 9.08 132.0768 CREATININE_N-METHYL-D3 4.84 117.085 creatinine 4.86 114.0662 CTP 12.31 481.9772 Cys_Ell 8.2 316.9912 Cys_Gly_Ell N/A 374.0126 cystathionine 10.91 223.0747 cysteic_acid 10.48 167.9972 cysteine_13C3_15N1 3.8 126.0341 cysteine_unc 3.8 122.027 cysteine-glycine 6.6 179.048 cystine-13C6-15N2 10.4 249.0453 cystine 10.41 241.0311 cytidine 6.8 244.0928 cytosine 6.88 112.0505 dATP 10.35 492.0081 dCTP 11.47 465.9823 dCytidine 5.45 228.098 Deoxycholic acid 2.31 391.2854 dihydroorotate 7.33 159.04 dihydroxyacetone_phosphate 10.44 168.9908 dimethylglicine 6.9 104.071 dTMP 8.54 321.0493 dTTP 11.4 480.982 dUMP 9.64 307.0337 erythrose_4-phosphate_unc 11.35 199.0013 ETHANOLAMINE_1,1,2,2-D4 10.34 66.0852 F6P/G1P 10.86 259.0224 FAD 7.14 784.1499 folic_acid 11.6 442.147 formyl_methionine 3.3 176.0387 Fructose 1,6-bisphosphate 12.12 341.0033 fructose 7.86 179.0561 fumarate 10.74 115.0037 FUMARIC ACID_13C4 10.75 119.0171 gamma-aminobutyric_acid 9.73 104.071 gamma-glutamyl-alanine 9.53 219.098 GAR 11.21 285.0493 GDP 12.2 442.017 Glucose 6-phosphate 11.41 259.0224 glucose 9.21 179.0561 glutamate-13C5,15N 9.78 152.0597 glutamate 9.78 146.0459 glutamine 9.25 147.0764 glyceraldehyde_3-phosphate 11.55 168.9908 glycerate 7.76 105.0193 Glycerol 3-Phosphate 9.96 173.021 Glycerophosphocholine 8.75 258.1101 glycine_13C2-15N 9.84 79.043 glycine 9.84 76.0393 GMP 11.31 362.0507 GSH_13C2-15N-Ellmans 10 506.058 GSH_Ellmans 10 503.0552 GSH-13C2_15N 9.6 509.0809 GSH 9.59 308.0911 GSSG-13C4_15N2 11.9 619.1667 GSSG 11.95 613.1592 GTP 12.93 521.9834 guanidinoacetate 9.9 118.0611 guanine 7.1 152.0567 GUANOSINE_15N5 7.45 289.0841 guanosine 7.43 284.0989 H2PteGlu 10.5 444.1632 H4PteGlu 10 446.1788 HIAA 8.44 192.0655 histidine-13C6-15N3 8.94 165.088 histidine 8.94 156.0768 homocitrulline 9.4 190.119 homocysteic_acid 12.72 182.0129 Homocysteine sulfinic acid 9.86 166.018 homocysteine 7.75 136.0427 hydroxyproline_gammaALA 8.9 130.051 hypotaurine 9.42 110.027 HYPOXANTHINE_13C5 5.5 142.0626 hypoxanthine 5.5 137.0458 IMP 10.43 349.054 INDOLE-3-ACETIC ACID_PHENYL-13C6 4.55 180.0762 INDOLE-3-ACETIC ACID 4.55 174.0561 indolelactate 3.85 206.081 inosine 6.35 269.0881 isocitrate 12.81 191.0197 Isoleucine-13C6-15N 6.18 139.1191 isoleucine 6.18 132.1019 Itaconic Acid 2.88 129.0193 Kynurenic Acid 3.2 190.0499 kynurenine 5.26 209.0921 L-ALANINE_13C3 8.9 94.0621 L-LEUCINE_13C6 5.4 138.122 L-PHENYLALANINE_RING-13C6 4.9 172.1064 L-TRYPTOPHAN_13C11 6.35 216.1341 L-TYROSINE_RING-13C6 7.7 188.1013 lactic_acid 5.76 89.0244 leucine-13C6-15N 5.58 139.1191 leucine 5.58 132.1019 lysine-13C6-15N2 13.55 155.127 lysine 13.55 147.1128 Lythocholic acid 2.14 375.2905 malate 11.01 133.0143 malonyl-CoA 10.77 854.1229 mannose 8.57 179.056 Methionine sulfoxide 7.98 166.0531 methionine-13C5-15N 6.5 156.0721 methionine 6.52 150.0583 methylthioadenosine 2.72 298.0968 MTX 10.08 455.1786 myo-inositol 10.01 179.056 N-acetylalanine 5.1 130.051 N-acetylaspartate 9.9 176.055 N-acetylcysteine 4.3 162.0231 N-acetylglutamate 9.53 190.071 N-acetylglutamine 6.29 189.087 N-acetylglycine 6.2 116.0348 N-acetylmethionine 3.1 192.0689 N-acetylornithine 9.65 175.1077 N-acetylphenylalanine 2.34 206.0823 N-acetylserine 6.66 148.0604 N-alpha-acetyllysine 9.29 189.1234 NAD+ 9.34 664.1164 NADH 8.85 666.1321 NADP 11.14 744.0827 NADPH 11.44 746.0984 niacinamide 3.03 123.0553 NICOTINAMIDE_13C6 3.35 129.0754 Nicotinic Acid 4.2 124.0393 O-phosphoethanolamine 10.67 140.012 ornithine 12.68 133.0972 orotate 6.4 155.0098 p-aminobenzoate 6.59 136.04 PALMITATE_U-13C16 2.05 271.2867 palmitate 1.8 255.233 Pantothenate 4.52 220.118 Phenylacetyl glutamine 3 265.1183 phenylalanine-13C9-15N 4.9 176.1135 phenylalanine 4.9 164.0717 phosphocholine 10.17 184.0733 phosphocreatine 10.1 212.0431 phosphoenolpyruvate 11.9 166.9751 phosphoserine 11.08 184.0017 Picolinate 4.56 124.039 Pipecolate 7.18 130.0863 proline-13C5-15N 7.38 122.0844 proline 7.33 116.0706 propionylcarnitine 4.74 218.1387 PRPP 13.21 388.9445 pseudouridine_unc 6.91 243.0623 PteGlu 11.33 442.1475 Pyridoxal 3.26 168.065 Pyridoxine 3.74 170.081 PYRUVATE_13C3 4.4 90.0188 pyruvate 4.4 87.0088 quinolinic_acid 10.38 166.0146 Riboflavin 3.69 377.116 Ribose 1-phosphate_unc 10.37 229.0119 Ribose/Ribulose 5-phosphate/3Me-Lys 10.64 229.0119 S-Adenosyl-L-Homocysteine 8 385.1289 S-Adenosyl-L-methionine 9.94 399.1445 S-CARBOXYMETHYLCYSTEINE 9.73 180.0325 saccharopine_unc 10.54 277.1394 sarcosine 8.68 90.055 Sedoheptulose-7-phosphate 11.04 289.033 serine-13C3-15N 9.69 110.057 serine 9.69 106.0499 serotonin 13.84 177.1022 SODIUM PALMITATE_U-13C16 2.05 271.2866 sorbitol 8.54 181.0718 succinate 10.39 117.0193 succinyl-CoA 10.34 868.1385 Succinylacetone 3.36 157.0506 taurine 9.46 124.0074 thiamine 6.64 263.0972 threonine-13C4-15N 8.81 125.076 threonine 8.81 120.0655 thymidine 3.06 241.083 THYMINE_1,3-15N2 3.3 127.0297 THYMINE 3 125.0357 trans-urocanate 6.83 139.05 tryptamine 10.65 161.1073 tryptophan 6.36 205.0972 tyrosine-13C9-15N 7.68 192.1084 tyrosine 7.68 182.0812 UDP-GlcNAc 10.3 608.0888 UDP 11.09 402.9949 UMP 10.35 323.0286 uracil 4 111.02 Ureidosuccinic_acid 11.5 175.036 uric acid 8.34 167.0211 uridine 5.11 243.0623 UTP 12.13 482.9613 valine-13C5-15N 7.21 124.1001 valine 7.2 118.0863 xanthine 7.35 151.0262 xanthosine 7.9 283.0684 METABOLITES_END #END