#METABOLOMICS WORKBENCH michaelsa93_20160414_115528_mwtab.txt DATATRACK_ID:592 VERSION 1 CREATED_ON November 16, 2016, 9:46 am #PROJECT PR:PROJECT_TITLE Temporal metabolomic responses of cultured HepG2 liver cells to high fructose PR:PROJECT_TITLE and high glucose exposures PR:PROJECT_TYPE Time-course Study PR:PROJECT_SUMMARY High fructose consumption has been implicated with deleterious effects on human PR:PROJECT_SUMMARY health, including hyperlipidemia elicited through de novo lipogenesis. However, PR:PROJECT_SUMMARY more global effects of fructose on cellular metabolism have not been elucidated. PR:PROJECT_SUMMARY In order to explore the metabolic impact of fructose-containing nutrients, we PR:PROJECT_SUMMARY applied both GC-TOF and HILIC-QTOF mass spectrometry metabolomic strategies PR:PROJECT_SUMMARY using extracts from cultured HepG2 cells exposed to fructose, glucose, or PR:PROJECT_SUMMARY fructose + glucose. Cellular responses were analyzed in a time-dependent manner, PR:PROJECT_SUMMARY incubated in media containing 5.5 mM glucose + 5.0 mM fructose in comparison to PR:PROJECT_SUMMARY controls incubated in media containing either 5.5 mM glucose or 10.5 mM glucose. PR:PROJECT_SUMMARY Mass spectrometry identified 156 unique known metabolites and a large number of PR:PROJECT_SUMMARY unknown compounds, which revealed metabolite changes due to both utilization of PR:PROJECT_SUMMARY fructose and high-carbohydrate loads independent of hexose structure. Fructose PR:PROJECT_SUMMARY was shown to be partially converted to sorbitol, and generated higher levels of PR:PROJECT_SUMMARY fructose-1-phosphate as a precursor for glycolytic intermediates. Differentially PR:PROJECT_SUMMARY regulated ratios of 3-phosphoglycerate to serine pathway intermediates in high PR:PROJECT_SUMMARY fructose media indicated a diversion of carbon backbones away from energy PR:PROJECT_SUMMARY metabolism. Additionally, high fructoseconditions changed levels of complex PR:PROJECT_SUMMARY lipids toward phosphatidylethanolamines. Patterns of acylcarnitines in response PR:PROJECT_SUMMARY to high hexose exposure (10.5 mM glucose or glucose/fructose combination) PR:PROJECT_SUMMARY suggested a reduction in mitochondrial beta-oxidation. PR:INSTITUTE University of California, Davis PR:DEPARTMENT Genome and Biomedical Sciences Facility PR:LABORATORY WCMC Metabolomics Core PR:LAST_NAME Fiehn PR:FIRST_NAME Oliver PR:ADDRESS 1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis, PR:ADDRESS CA 95616 PR:EMAIL ofiehn@ucdavis.edu PR:PHONE (530) 754-8258 PR:FUNDING_SOURCE NIH U24DK097154 #STUDY ST:STUDY_TITLE Temporal metabolomic responses of cultured HepG2 liver cells to high fructose ST:STUDY_TITLE and high glucose exposures ST:STUDY_SUMMARY High fructose consumption has been implicated with deleterious effects on human ST:STUDY_SUMMARY health, including hyperlipidemia elicited through de novo lipogenesis. However, ST:STUDY_SUMMARY more global effects of fructose on cellular metabolism have not been elucidated. ST:STUDY_SUMMARY In order to explore the metabolic impact of fructose-containing nutrients, we ST:STUDY_SUMMARY applied both GC-TOF and HILIC-QTOF mass spectrometry metabolomic strategies ST:STUDY_SUMMARY using extracts from cultured HepG2 cells exposed to fructose, glucose, or ST:STUDY_SUMMARY fructose + glucose. Cellular responses were analyzed in a time-dependent manner, ST:STUDY_SUMMARY incubated in media containing 5.5 mM glucose + 5.0 mM fructose in comparison to ST:STUDY_SUMMARY controls incubated in media containing either 5.5 mM glucose or 10.5 mM glucose. ST:STUDY_SUMMARY Mass spectrometry identified 156 unique known metabolites and a large number of ST:STUDY_SUMMARY unknown compounds, which revealed metabolite changes due to both utilization of ST:STUDY_SUMMARY fructose and high-carbohydrate loads independent of hexose structure. Fructose ST:STUDY_SUMMARY was shown to be partially converted to sorbitol, and generated higher levels of ST:STUDY_SUMMARY fructose-1-phosphate as a precursor for glycolytic intermediates. Differentially ST:STUDY_SUMMARY regulated ratios of 3-phosphoglycerate to serine pathway intermediates in high ST:STUDY_SUMMARY fructose media indicated a diversion of carbon backbones away from energy ST:STUDY_SUMMARY metabolism. Additionally, high fructoseconditions changed levels of complex ST:STUDY_SUMMARY lipids toward phosphatidylethanolamines. Patterns of acylcarnitines in response ST:STUDY_SUMMARY to high hexose exposure (10.5 mM glucose or glucose/fructose combination) ST:STUDY_SUMMARY suggested a reduction in mitochondrial beta-oxidation. ST:INSTITUTE University of California, Davis ST:DEPARTMENT Genome and Biomedical Sciences Facility ST:LABORATORY WCMC Metabolomics Core ST:LAST_NAME Fiehn ST:FIRST_NAME Oliver ST:ADDRESS 1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis, ST:ADDRESS CA 95616 ST:EMAIL ofiehn@ucdavis.edu ST:PHONE (530) 754-8258 #SUBJECT SU:SUBJECT_TYPE Cells SU:SUBJECT_SPECIES Homo sapiens #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS GlcN-10min-R1 110625baasa12_1 Treatment:Glucosamine | Time:10min SUBJECT_SAMPLE_FACTORS GlcN-10min-R2 110624baasa32_1 Treatment:Glucosamine | Time:10min SUBJECT_SAMPLE_FACTORS GlcN-10min-R3 110624baasa07_1 Treatment:Glucosamine | Time:10min SUBJECT_SAMPLE_FACTORS GlcN-10min-R4 110624baasa36_1 Treatment:Glucosamine | Time:10min SUBJECT_SAMPLE_FACTORS GlcN-10min-R5 110625baasa26_1 Treatment:Glucosamine | Time:10min SUBJECT_SAMPLE_FACTORS GlcN-10min-R6 110624baasa29_1 Treatment:Glucosamine | Time:10min SUBJECT_SAMPLE_FACTORS 10.5mM Glu-10min-R1 110625baasa04_1 Treatment:10.5mM Glu | Time:10min SUBJECT_SAMPLE_FACTORS 10.5mM Glu-10min-R2 110625baasa11_1 Treatment:10.5mM Glu | Time:10min SUBJECT_SAMPLE_FACTORS 10.5mM Glu-10min-R3 110625baasa27_1 Treatment:10.5mM Glu | Time:10min SUBJECT_SAMPLE_FACTORS 10.5mM Glu-10min-R4 110624baasa30_1 Treatment:10.5mM Glu | Time:10min SUBJECT_SAMPLE_FACTORS 10.5mM Glu-10min-R5 110624baasa23_1 Treatment:10.5mM Glu | Time:10min SUBJECT_SAMPLE_FACTORS 10.5mM Glu-10min-R6 110625baasa14_1 Treatment:10.5mM Glu | Time:10min SUBJECT_SAMPLE_FACTORS 10.5mM Glu-1hr-R1 110624baasa15_1 Treatment:10.5mM Glu | Time:1hr SUBJECT_SAMPLE_FACTORS 10.5mM Glu-1hr-R2 110624baasa12_1 Treatment:10.5mM Glu | Time:1hr SUBJECT_SAMPLE_FACTORS 10.5mM Glu-1hr-R3 110624baasa46_1 Treatment:10.5mM Glu | Time:1hr SUBJECT_SAMPLE_FACTORS 10.5mM Glu-1hr-R4 110625baasa19_1 Treatment:10.5mM Glu | Time:1hr SUBJECT_SAMPLE_FACTORS 10.5mM Glu-1hr-R5 110625baasa03_1 Treatment:10.5mM Glu | Time:1hr SUBJECT_SAMPLE_FACTORS 10.5mM Glu-1hr-R6 110625baasa22_1 Treatment:10.5mM Glu | Time:1hr SUBJECT_SAMPLE_FACTORS 10.5mM Glu-6hr-R1 110624baasa20_1 Treatment:10.5mM Glu | Time:6hr SUBJECT_SAMPLE_FACTORS 10.5mM Glu-6hr-R2 110624baasa05_1 Treatment:10.5mM Glu | Time:6hr SUBJECT_SAMPLE_FACTORS 10.5mM Glu-6hr-R3 110625baasa21_1 Treatment:10.5mM Glu | Time:6hr SUBJECT_SAMPLE_FACTORS 10.5mM Glu-6hr-R4 110625baasa09_1 Treatment:10.5mM Glu | Time:6hr SUBJECT_SAMPLE_FACTORS 10.5mM Glu-6hr-R5 110624baasa42_1 Treatment:10.5mM Glu | Time:6hr SUBJECT_SAMPLE_FACTORS 10.5mM Glu-6hr-R6 110624baasa31_1 Treatment:10.5mM Glu | Time:6hr SUBJECT_SAMPLE_FACTORS 10.5mM Glu-24hr-R1 110624baasa03_1 Treatment:10.5mM Glu | Time:24hr SUBJECT_SAMPLE_FACTORS 10.5mM Glu-24hr-R2 110624baasa47_1 Treatment:10.5mM Glu | Time:24hr SUBJECT_SAMPLE_FACTORS 10.5mM Glu-24hr-R3 110624baasa33_1 Treatment:10.5mM Glu | Time:24hr SUBJECT_SAMPLE_FACTORS 10.5mM Glu-24hr-R4 110624baasa35_1 Treatment:10.5mM Glu | Time:24hr SUBJECT_SAMPLE_FACTORS 10.5mM Glu-24hr-R5 110624baasa24_1 Treatment:10.5mM Glu | Time:24hr SUBJECT_SAMPLE_FACTORS 10.5mM Glu-24hr-R6 110625baasa18_1 Treatment:10.5mM Glu | Time:24hr SUBJECT_SAMPLE_FACTORS 5.5mM Glu 5mM Fru-10min-R1 110624baasa44_1 Treatment:5.5mM Glu 5mM Fru | Time:10min SUBJECT_SAMPLE_FACTORS 5.5mM Glu 5mM Fru-10min-R2 110625baasa01_1 Treatment:5.5mM Glu 5mM Fru | Time:10min SUBJECT_SAMPLE_FACTORS 5.5mM Glu 5mM Fru-10min-R3 110624baasa16_1 Treatment:5.5mM Glu 5mM Fru | Time:10min SUBJECT_SAMPLE_FACTORS 5.5mM Glu 5mM Fru-10min-R4 110624baasa27_1 Treatment:5.5mM Glu 5mM Fru | Time:10min SUBJECT_SAMPLE_FACTORS 5.5mM Glu 5mM Fru-10min-R5 110624baasa28_1 Treatment:5.5mM Glu 5mM Fru | Time:10min SUBJECT_SAMPLE_FACTORS 5.5mM Glu 5mM Fru-10min-R6 110624baasa43_1 Treatment:5.5mM Glu 5mM Fru | Time:10min SUBJECT_SAMPLE_FACTORS 5.5mM Glu 5mM Fru-1hr-R1 110625baasa08_1 Treatment:5.5mM Glu 5mM Fru | Time:1hr SUBJECT_SAMPLE_FACTORS 5.5mM Glu 5mM Fru-1hr-R2 110624baasa01_1 Treatment:5.5mM Glu 5mM Fru | Time:1hr SUBJECT_SAMPLE_FACTORS 5.5mM Glu 5mM Fru-1hr-R3 110625baasa15_1 Treatment:5.5mM Glu 5mM Fru | Time:1hr SUBJECT_SAMPLE_FACTORS 5.5mM Glu 5mM Fru-1hr-R4 110624baasa10_1 Treatment:5.5mM Glu 5mM Fru | Time:1hr SUBJECT_SAMPLE_FACTORS 5.5mM Glu 5mM Fru-1hr-R5 110624baasa08_1 Treatment:5.5mM Glu 5mM Fru | Time:1hr SUBJECT_SAMPLE_FACTORS 5.5mM Glu 5mM Fru-1hr-R6 110625baasa23_1 Treatment:5.5mM Glu 5mM Fru | Time:1hr SUBJECT_SAMPLE_FACTORS 5.5mM Glu 5mM Fru-6hr-R1 110624baasa13_1 Treatment:5.5mM Glu 5mM Fru | Time:6hr SUBJECT_SAMPLE_FACTORS 5.5mM Glu 5mM Fru-6hr-R2 110624baasa17_1 Treatment:5.5mM Glu 5mM Fru | Time:6hr SUBJECT_SAMPLE_FACTORS 5.5mM Glu 5mM Fru-6hr-R3 110624baasa49_1 Treatment:5.5mM Glu 5mM Fru | Time:6hr SUBJECT_SAMPLE_FACTORS 5.5mM Glu 5mM Fru-6hr-R4 110624baasa39_1 Treatment:5.5mM Glu 5mM Fru | Time:6hr SUBJECT_SAMPLE_FACTORS 5.5mM Glu 5mM Fru-6hr-R5 110624baasa19_1 Treatment:5.5mM Glu 5mM Fru | Time:6hr SUBJECT_SAMPLE_FACTORS 5.5mM Glu 5mM Fru-6hr-R6 110625baasa05_1 Treatment:5.5mM Glu 5mM Fru | Time:6hr SUBJECT_SAMPLE_FACTORS 5.5mM Glu 5mM Fru-24hr-R1 110624baasa06_1 Treatment:5.5mM Glu 5mM Fru | Time:24hr SUBJECT_SAMPLE_FACTORS 5.5mM Glu 5mM Fru-24hr-R2 110624baasa40_1 Treatment:5.5mM Glu 5mM Fru | Time:24hr SUBJECT_SAMPLE_FACTORS 5.5mM Glu 5mM Fru-24hr-R3 110624baasa37_1 Treatment:5.5mM Glu 5mM Fru | Time:24hr SUBJECT_SAMPLE_FACTORS 5.5mM Glu 5mM Fru-24hr-R4 110625baasa28_1 Treatment:5.5mM Glu 5mM Fru | Time:24hr SUBJECT_SAMPLE_FACTORS 5.5mM Glu 5mM Fru-24hr-R5 110624baasa45_1 Treatment:5.5mM Glu 5mM Fru | Time:24hr SUBJECT_SAMPLE_FACTORS 5.5mM Glu 5mM Fru-24hr-R6 110625baasa07_1 Treatment:5.5mM Glu 5mM Fru | Time:24hr SUBJECT_SAMPLE_FACTORS 5.5mM Glu-10min-R1 110624baasa14_1 Treatment:5.5mM Glu | Time:10min SUBJECT_SAMPLE_FACTORS 5.5mM Glu-10min-R2 110625baasa25_1 Treatment:5.5mM Glu | Time:10min SUBJECT_SAMPLE_FACTORS 5.5mM Glu-10min-R3 110625baasa16_1 Treatment:5.5mM Glu | Time:10min SUBJECT_SAMPLE_FACTORS 5.5mM Glu-10min-R4 110624baasa50_1 Treatment:5.5mM Glu | Time:10min SUBJECT_SAMPLE_FACTORS 5.5mM Glu-10min-R5 110624baasa09_1 Treatment:5.5mM Glu | Time:10min SUBJECT_SAMPLE_FACTORS 5.5mM Glu-10min-R6 110624baasa34_1 Treatment:5.5mM Glu | Time:10min SUBJECT_SAMPLE_FACTORS 5.5mM Glu-1hr-R1 110624baasa26_1 Treatment:5.5mM Glu | Time:1hr SUBJECT_SAMPLE_FACTORS 5.5mM Glu-1hr-R2 110624baasa22_1 Treatment:5.5mM Glu | Time:1hr SUBJECT_SAMPLE_FACTORS 5.5mM Glu-1hr-R3 110624baasa02_1 Treatment:5.5mM Glu | Time:1hr SUBJECT_SAMPLE_FACTORS 5.5mM Glu-1hr-R4 110625baasa17_1 Treatment:5.5mM Glu | Time:1hr SUBJECT_SAMPLE_FACTORS 5.5mM Glu-1hr-R5 110624baasa41_1 Treatment:5.5mM Glu | Time:1hr SUBJECT_SAMPLE_FACTORS 5.5mM Glu-1hr-R6 110624baasa11_1 Treatment:5.5mM Glu | Time:1hr SUBJECT_SAMPLE_FACTORS 5.5mM Glu-6hr-R1 110624baasa04_1 Treatment:5.5mM Glu | Time:6hr SUBJECT_SAMPLE_FACTORS 5.5mM Glu-6hr-R2 110625baasa06_1 Treatment:5.5mM Glu | Time:6hr SUBJECT_SAMPLE_FACTORS 5.5mM Glu-6hr-R3 110625baasa13_1 Treatment:5.5mM Glu | Time:6hr SUBJECT_SAMPLE_FACTORS 5.5mM Glu-6hr-R4 110624baasa25_1 Treatment:5.5mM Glu | Time:6hr SUBJECT_SAMPLE_FACTORS 5.5mM Glu-6hr-R5 110624baasa21_1 Treatment:5.5mM Glu | Time:6hr SUBJECT_SAMPLE_FACTORS 5.5mM Glu-6hr-R6 110624baasa18_1 Treatment:5.5mM Glu | Time:6hr SUBJECT_SAMPLE_FACTORS 5.5mM Glu-24hr-R1 110625baasa20_1 Treatment:5.5mM Glu | Time:24hr SUBJECT_SAMPLE_FACTORS 5.5mM Glu-24hr-R2 110624baasa38_1 Treatment:5.5mM Glu | Time:24hr SUBJECT_SAMPLE_FACTORS 5.5mM Glu-24hr-R3 110625baasa10_1 Treatment:5.5mM Glu | Time:24hr SUBJECT_SAMPLE_FACTORS 5.5mM Glu-24hr-R4 110624baasa48_1 Treatment:5.5mM Glu | Time:24hr SUBJECT_SAMPLE_FACTORS 5.5mM Glu-24hr-R5 110625baasa02_1 Treatment:5.5mM Glu | Time:24hr SUBJECT_SAMPLE_FACTORS 5.5mM Glu-24hr-R6 110625baasa24_1 Treatment:5.5mM Glu | Time:24hr #COLLECTION CO:COLLECTION_SUMMARY HepG2 cells (ATCC HB-8065) were cultured in MEM containing 10 % (v:v) FBS, 100 CO:COLLECTION_SUMMARY U/mL penicillin and 100 mg/mL streptomycin (Invitrogen, Carlsbad, CA), 1 x MEM CO:COLLECTION_SUMMARY non-essential amino acids, and 5.5 mM glucose at 37 °C in a 5 % CO2 CO:COLLECTION_SUMMARY environment. Cells were grown for four to six passages in 10 cm tissue culture CO:COLLECTION_SUMMARY dishes with 14 mL MEM, and transferred to MULTIWELL™ 12 well culture dishes CO:COLLECTION_SUMMARY for incubation in 2 mL of the treatment medium. Upon reaching 80 % confluency, CO:COLLECTION_SUMMARY the cell culture medium was changed to media representative of experimental CO:COLLECTION_SUMMARY condition: 5.5 mM glucose MEM, 5.5 mM glucose MEM + 5 mM glucose, or 5.5 mM CO:COLLECTION_SUMMARY glucose MEM + 5 mM fructose. Media was replenished after 24 and 48 h. Cell CO:COLLECTION_SUMMARY material was collected at 10 min, 1, 6, and 24 h time points following the 48 h CO:COLLECTION_SUMMARY media replacement. Culture dishes were placed on ice and each well was washed CO:COLLECTION_SUMMARY twice with 1 mL ice-cold PBS. 4 mL ice-cold 3:1 methanol/H2O extraction solvent CO:COLLECTION_SUMMARY was added to each well. Cell material was manually scraped from each well, and CO:COLLECTION_SUMMARY the extraction solvent cell material suspension was transferred to collection CO:COLLECTION_SUMMARY tubes and frozen at −80 °C prior to further processing. CO:COLLECTION_PROTOCOL_FILENAME metabolomic responses of cultured HepG2 liver cells.pdf CO:SAMPLE_TYPE Cell CO:COLLECTION_LOCATION Invitrogen, Carlsbad, CA CO:COLLECTION_FREQUENCY Cell material was collected at 10 min, 1, 6, and 24 h time points following the CO:COLLECTION_FREQUENCY 48 h media replacement. CO:TISSUE_CELL_IDENTIFICATION HepG2 #TREATMENT TR:TREATMENT_SUMMARY 3 Treatments: A) Control group of HepG2 cells incubated in media with 5.5 mM TR:TREATMENT_SUMMARY glucose (Glc5) B) HepG2 cells incubated in media containing 5.5 mM glucose + 5.0 TR:TREATMENT_SUMMARY mM fructose (Glc5Fru5) C) HepG2 cells incubated in media containing 10.5 mM TR:TREATMENT_SUMMARY glucose (Glc10) TR:TREATMENT_PROTOCOL_FILENAME metabolomic responses of cultured HepG2 liver cells.pdf TR:TREATMENT_PROTOCOL_COMMENTS HepG2 cells incubated in media containing 10.5 mM glucose (Glc10) was included TR:TREATMENT_PROTOCOL_COMMENTS to enable differentiation of metabolic effects caused by fructose from metabolic TR:TREATMENT_PROTOCOL_COMMENTS effects caused by increased hexose resources TR:CELL_MEDIA Cells were acclimated to their respective media condition for 48 h prior to TR:CELL_MEDIA collection of sample material to obtain a metabolite profile representative of TR:CELL_MEDIA continued exposure instead of response to a sudden change in carbohydrate TR:CELL_MEDIA resources. Media was replenished after 24 and 48 h #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Sample material was thawed on ice, vortexed for 20 s, sonicated for 5 min with a SP:SAMPLEPREP_SUMMARY VWR 50HT Ultrasonic Bath (VWR International Inc., Bridgeport, NJ), and separated SP:SAMPLEPREP_SUMMARY into 500 μL aliquots. Each aliquot was centrifuged for 5 min @ 14,000 rcf, and SP:SAMPLEPREP_SUMMARY supernatant was collected and lyophilized to dryness. Samples was kept on ice SP:SAMPLEPREP_SUMMARY and removed only for sonication, centrifugation, and lyophilization steps. SP:SAMPLEPREP_SUMMARY Lyophilized material was used for HILIC-QTOF metabolite profiling without SP:SAMPLEPREP_SUMMARY additional clean-up steps. Lyophilized material for GC-TOF analysis was SP:SAMPLEPREP_SUMMARY redissolved in 1:1 acetonitrile/H2O, vortexed for 10 s, and centrifuged for 5 SP:SAMPLEPREP_SUMMARY min @ 14,000 rcf. Supernatant was collected and lyophilized to dryness. SP:SAMPLEPREP_PROTOCOL_FILENAME metabolomic responses of cultured HepG2 liver cells.pdf SP:PROCESSING_METHOD Lysophilization #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 6890N CH:COLUMN_NAME Restek Corporation Rtx-5Sil MS CH:FLOW_RATE 1 ml/min CH:COLUMN_TEMPERATURE 50-330C CH:METHODS_FILENAME Data_Dictionary_Fiehn_laboratory_GCTOF_MS_primary_metabolism_10-15-2013_general.pdf CH:OVEN_TEMPERATURE 50°C for 1 min, then ramped at 20°C/min to 330°C, held constant for 5 min CH:TRANSFERLINE_TEMPERATURE 230C CH:WASHING_BUFFER Ethyl Acetate CH:SAMPLE_LOOP_SIZE 30 m length x 0.25 mm internal diameter CH:RANDOMIZATION_ORDER Excel generated #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME WCMC Metabolomics Core AN:SOFTWARE_VERSION ChromaTOF AN:DATA_FORMAT .peg, .txt, .cdf #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Leco Pegasus IV TOF MS:INSTRUMENT_TYPE GC-TOF MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:ION_SOURCE_TEMPERATURE 250 C MS:IONIZATION_ENERGY 70 eV MS:MASS_ACCURACY Nominal MS:SOURCE_TEMPERATURE 250 C MS:SCAN_RANGE_MOVERZ 85-500 Da MS:SCANNING_CYCLE 17 Hz MS:SCANNING_RANGE 85-500 Da #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS counts MS_METABOLITE_DATA_START Samples 110624baasa07_1 110624baasa29_1 110624baasa32_1 110624baasa36_1 110625baasa12_1 110625baasa26_1 110624baasa23_1 110624baasa30_1 110625baasa04_1 110625baasa11_1 110625baasa14_1 110625baasa27_1 110624baasa12_1 110624baasa15_1 110624baasa46_1 110625baasa03_1 110625baasa19_1 110625baasa22_1 110624baasa03_1 110624baasa24_1 110624baasa33_1 110624baasa35_1 110624baasa47_1 110625baasa18_1 110624baasa05_1 110624baasa20_1 110624baasa31_1 110624baasa42_1 110625baasa09_1 110625baasa21_1 110624baasa09_1 110624baasa14_1 110624baasa34_1 110624baasa50_1 110625baasa16_1 110625baasa25_1 110624baasa02_1 110624baasa11_1 110624baasa22_1 110624baasa26_1 110624baasa41_1 110625baasa17_1 110624baasa38_1 110624baasa48_1 110625baasa02_1 110625baasa10_1 110625baasa20_1 110625baasa24_1 110624baasa04_1 110624baasa18_1 110624baasa21_1 110624baasa25_1 110625baasa06_1 110625baasa13_1 110624baasa16_1 110624baasa27_1 110624baasa28_1 110624baasa43_1 110624baasa44_1 110625baasa01_1 110624baasa01_1 110624baasa08_1 110624baasa10_1 110625baasa08_1 110625baasa15_1 110625baasa23_1 110624baasa06_1 110624baasa37_1 110624baasa40_1 110624baasa45_1 110625baasa07_1 110625baasa28_1 110624baasa13_1 110624baasa17_1 110624baasa19_1 110624baasa39_1 110624baasa49_1 110625baasa05_1 Factors Treatment:Glucosamine | Time:10min Treatment:Glucosamine | Time:10min Treatment:Glucosamine | Time:10min Treatment:Glucosamine | Time:10min Treatment:Glucosamine | Time:10min Treatment:Glucosamine | Time:10min Treatment:10.5mM Glu | Time:10min Treatment:10.5mM Glu | Time:10min Treatment:10.5mM Glu | Time:10min Treatment:10.5mM Glu | Time:10min Treatment:10.5mM Glu | Time:10min Treatment:10.5mM Glu | Time:10min Treatment:10.5mM Glu | Time:1hr Treatment:10.5mM Glu | Time:1hr Treatment:10.5mM Glu | Time:1hr Treatment:10.5mM Glu | Time:1hr Treatment:10.5mM Glu | Time:1hr Treatment:10.5mM Glu | Time:1hr Treatment:10.5mM Glu | Time:24hr Treatment:10.5mM Glu | Time:24hr Treatment:10.5mM Glu | Time:24hr Treatment:10.5mM Glu | Time:24hr Treatment:10.5mM Glu | Time:24hr Treatment:10.5mM Glu | Time:24hr Treatment:10.5mM Glu | Time:6hr Treatment:10.5mM Glu | Time:6hr Treatment:10.5mM Glu | Time:6hr Treatment:10.5mM Glu | Time:6hr Treatment:10.5mM Glu | Time:6hr Treatment:10.5mM Glu | Time:6hr Treatment:5.5mM Glu | Time:10min Treatment:5.5mM Glu | Time:10min Treatment:5.5mM Glu | Time:10min Treatment:5.5mM Glu | Time:10min Treatment:5.5mM Glu | Time:10min Treatment:5.5mM Glu | Time:10min Treatment:5.5mM Glu | Time:1hr Treatment:5.5mM Glu | Time:1hr Treatment:5.5mM Glu | Time:1hr Treatment:5.5mM Glu | Time:1hr Treatment:5.5mM Glu | Time:1hr Treatment:5.5mM Glu | Time:1hr Treatment:5.5mM Glu | Time:24hr Treatment:5.5mM Glu | Time:24hr Treatment:5.5mM Glu | Time:24hr Treatment:5.5mM Glu | Time:24hr Treatment:5.5mM Glu | Time:24hr Treatment:5.5mM Glu | Time:24hr Treatment:5.5mM Glu | Time:6hr Treatment:5.5mM Glu | Time:6hr Treatment:5.5mM Glu | Time:6hr Treatment:5.5mM Glu | Time:6hr Treatment:5.5mM Glu | Time:6hr Treatment:5.5mM Glu | Time:6hr Treatment:5.5mM Glu 5mM Fru | Time:10min Treatment:5.5mM Glu 5mM Fru | Time:10min Treatment:5.5mM Glu 5mM Fru | Time:10min Treatment:5.5mM Glu 5mM Fru | Time:10min Treatment:5.5mM Glu 5mM Fru | Time:10min Treatment:5.5mM Glu 5mM Fru | Time:10min Treatment:5.5mM Glu 5mM Fru | Time:1hr Treatment:5.5mM Glu 5mM Fru | Time:1hr Treatment:5.5mM Glu 5mM Fru | Time:1hr Treatment:5.5mM Glu 5mM Fru | Time:1hr Treatment:5.5mM Glu 5mM Fru | Time:1hr Treatment:5.5mM Glu 5mM Fru | Time:1hr Treatment:5.5mM Glu 5mM Fru | Time:24hr Treatment:5.5mM Glu 5mM Fru | Time:24hr Treatment:5.5mM Glu 5mM Fru | Time:24hr Treatment:5.5mM Glu 5mM Fru | Time:24hr Treatment:5.5mM Glu 5mM Fru | Time:24hr Treatment:5.5mM Glu 5mM Fru | Time:24hr Treatment:5.5mM Glu 5mM Fru | Time:6hr Treatment:5.5mM Glu 5mM Fru | Time:6hr Treatment:5.5mM Glu 5mM Fru | Time:6hr Treatment:5.5mM Glu 5mM Fru | Time:6hr Treatment:5.5mM Glu 5mM Fru | Time:6hr Treatment:5.5mM Glu 5mM Fru | Time:6hr zymosterol 395 322 364 251 380 444 274 464 659 293 627 626 679 461 241 260 231 328 174 289 324 284 430 334 521 404 141 346 453 313 459 430 734 410 286 257 421 286 418 298 256 317 357 506 276 303 520 376 242 265 284 339 517 268 449 447 374 292 418 271 380 373 321 326 226 340 360 543 517 278 330 280 324 257 769 382 279 358 valine 32803 33792 27728 32872 33101 33258 39806 37547 39073 35757 35713 36499 35813 38401 32079 525 37911 33004 38357 33586 31363 33742 31850 35509 32072 29187 33869 39535 31883 35045 44046 43572 40531 41686 45484 43814 41766 44270 45647 45542 42515 41504 33267 41322 38798 36308 38272 34080 33443 31370 36737 38767 33898 32751 40019 39048 39883 48588 42688 38769 44937 44289 41679 43087 42935 41589 35733 34421 33479 34420 34156 36108 33687 33902 30665 33862 33950 33785 urea 209 208 3826 166 215 5179 7231 7610 6646 6698 6142 131 5708 157 6290 6697 167 192 194 146 185 7830 172 10700 128 137 139 190 5698 6289 7246 8024 6606 8223 8034 9165 6206 5921 6289 6244 196 193 212 207 184 182 201 153 6224 6206 6647 7706 6556 164 7709 162 5844 10321 185 175 228 7378 6656 125 6575 137 192 194 127 207 153 131 7122 29451 5945 5907 149 206 uracil 704 1803 1984 1101 7991 16822 598 1205 1262 2068 2282 3262 706 711 1384 1879 1178 2415 429 938 1019 741 1867 1124 570 721 996 1657 1596 3598 1151 738 832 1874 1586 1763 668 740 888 908 2110 1226 965 1193 1661 1592 1369 2459 630 640 1384 876 1530 2135 710 679 1056 1360 1535 1706 638 483 841 1818 1399 2705 698 727 746 1699 1924 2970 614 824 574 596 1423 959 UDP GlcNAc 10302 11237 10856 11249 13517 13120 571 733 602 881 875 651 459 658 974 792 643 610 506 1202 1199 1291 1347 1062 648 876 958 1312 890 983 710 898 537 840 904 534 821 632 680 470 776 566 376 403 606 583 415 652 888 866 969 593 928 855 919 1093 1308 675 992 1221 893 589 772 882 811 860 1350 1246 1047 1722 1298 1207 999 774 875 985 900 1103 tyrosine 2509 2624 2002 1876 2165 19904 1300 1508 1291 927 1466 2008 1292 11921 1818 1595 10826 9135 8054 1615 1265 1387 1728 11110 1471 11721 921 1343 1278 972 2214 1972 1290 2282 1582 10990 1498 1348 1566 12049 1010 12242 1300 2029 1594 1685 1816 1474 1518 1805 1169 10678 1478 970 13630 1873 1846 10750 1407 930 1765 12905 14285 1392 1805 1469 1682 1489 1898 11831 1569 11138 11362 2095 11599 1602 12126 1177 tryptophan 5130 5346 3665 4403 4693 5153 4714 4334 4799 4538 4668 4276 4157 5196 4234 5471 4610 4876 4544 4658 4921 4271 5053 4139 4544 4243 4490 5277 4324 3959 5241 5906 4643 5013 5389 4985 5981 5675 5548 5188 6105 4831 4695 6283 5523 5533 5367 4783 5471 4709 4458 4546 4140 4733 5328 5014 5274 5736 6226 5042 6431 5631 5222 4892 5357 5442 4920 4812 4801 5251 4427 4855 5204 6530 4513 4389 4724 4958 triethanolamine 835 593 581 511 718 632 502 755 749 800 696 497 365 568 677 637 606 583 338 692 525 713 785 475 420 419 635 866 558 734 956 672 549 854 673 564 626 674 619 566 601 1086 712 850 782 811 733 763 655 514 506 522 740 734 712 637 774 661 829 687 749 694 547 575 551 586 679 569 535 585 628 476 483 6770 402 373 521 452 trans-4-hydroxyproline 503 387 569 304 544 591 400 404 292 853 717 432 368 406 644 528 459 603 246 436 465 235 422 456 394 607 517 713 453 564 449 543 468 573 425 516 534 428 371 387 891 458 351 490 405 395 361 460 654 755 480 481 824 672 464 398 449 478 628 886 559 440 539 412 488 704 464 399 371 466 537 535 713 422 648 400 574 573 threonine 57689 58299 55853 54987 69527 64999 50219 55004 59902 61001 61468 55819 58637 63372 59142 66045 59589 62236 38405 45149 45144 43520 48040 45140 55972 59630 58542 70239 59994 57827 58584 57437 52350 54267 57120 54276 69602 71015 64857 64588 72518 67354 40853 46850 48248 49629 47315 45135 65767 63867 60834 57211 69286 69027 65076 59080 60592 59053 66541 66028 74663 60433 69365 71977 69831 71942 53838 50063 52165 53065 55007 47841 65927 65951 66419 64646 70671 75388 taurine 123 102 92 94 128 99 79 86 97 89 91 120 82 102 53 91 118 79 121 142 106 93 74 186 74 219 78 138 84 102 371 154 100 115 74 140 152 77 110 134 77 167 315 134 208 459 552 195 83 80 116 93 73 72 238 112 101 56 106 102 132 292 222 85 95 81 345 136 287 213 145 528 108 77 178 77 65 67 talose 185 171 239 369 323 435 50501 697 33451 1803 8643 1533 944 7812 420 10760 16913 3918 116984 935 1267 938 239 81662 10815 6765 7735 254 7788 14175 1626 5306 4042 407 8610 24377 3711 2192 2184 5727 266 1137 168 419 2422 271 909 338 1536 5502 356 1074 1378 296 1229 357 689 676 276 192 4765 28567 365 2315 5470 284 6552 222 175 139 1414 10619 32936 1244 725 1268 133 919 tagatose 1881 2048 1574 1912 2207 2341 85 93 107 83 74 97 91 70 75 109 57 73 53 81 93 106 98 58 63 68 110 122 81 122 158 112 158 123 108 89 68 104 122 82 80 63 128 104 96 88 112 79 96 117 123 67 73 65 109 111 112 65 127 82 97 82 99 83 69 65 115 119 133 82 97 74 102 77 86 98 90 74 sucrose 62 76 151 33 166 177 82 524 180 24 171 59 181 127 130 32 39 444 84 18 45 124 182 100 24 404 51 12 30 104 177 77 245 197 153 37 29 37 92 223 194 51 241 48 183 90 62 166 535 169 93 162 114 32 105 22 44 106 58 217 228 217 59 143 33 44 28 16 145 135 81 103 139 212 100 75 111 51 succinic acid 380 282 66 322 92 116 313 538 102 78 126 391 561 596 1014 106 539 85 420 494 99 488 503 308 572 1144 702 902 800 128 405 575 434 606 100 71 486 493 545 422 852 87 925 568 105 427 146 112 757 1451 1351 575 658 888 603 437 662 432 574 479 533 590 571 82 661 665 602 483 449 436 79 531 827 570 609 841 808 1089 stearic acid 105684 60242 68540 80955 103578 106807 67039 94188 86138 95004 83122 99049 59820 81950 78917 120697 77064 120732 56241 78988 80927 98586 102346 75318 65649 54705 70700 105603 102825 99200 96756 82077 95405 120144 96334 79643 105507 81913 87560 85819 103328 88921 106121 114225 121718 133850 128326 106066 90515 73339 87991 45808 79121 85795 88309 94775 96149 72265 96042 96849 102563 112139 102351 84822 103459 85063 78306 96480 68538 112346 112253 81721 61162 84829 77222 71563 71489 86921 serine 15893 15886 15058 14098 19958 22137 22311 27658 26431 26638 25685 22765 22076 23158 22149 26784 25670 25426 13755 16155 14313 16186 16167 14449 23061 24002 24590 29484 23762 25674 24008 23344 25354 22920 25143 24967 31439 31254 29213 30935 31438 32408 18338 19407 22758 23987 22271 20212 29481 30690 30113 28819 35704 34100 28129 24920 27311 25391 27957 27739 30687 29165 29562 29680 32416 29586 30531 28473 33038 30007 33081 25177 27101 44735 30220 32384 32685 36905 sorbitol 230677 190010 193366 188304 6421 14580 1007 1520 626 877 609 495 1465 1456 1505 844 629 632 1887 1221 1320 1275 1217 863 929 1244 1121 1318 546 599 1582 1859 1265 1802 730 795 1207 1291 1312 1200 1097 1752 691 1575 637 523 778 653 1067 1101 877 1441 783 423 2872 4856 3809 4050 4481 2544 3541 4292 4037 3083 3190 419 3762 4592 4444 4277 3035 719 3069 3119 2391 2549 3371 3142 salicylaldehyde 545 747 379 862 809 527 1557 1686 553 996 947 1290 1114 1193 663 2240 1236 1653 1058 1650 984 1670 352 297 682 677 510 928 929 438 605 681 2681 765 306 301 1310 1021 1599 1290 1086 298 1721 477 1772 2674 1789 481 1243 1007 1195 414 1187 948 1619 2106 1930 531 1319 1323 1297 1928 1189 1056 2048 435 735 1758 427 1344 2342 1697 352 700 1909 1265 530 671 ribulose-5-phosphate 448 404 461 388 332 254 123 155 146 119 154 143 229 158 96 129 116 106 123 177 141 159 123 80 172 153 111 200 75 104 171 146 144 110 107 92 201 157 140 103 104 127 135 97 79 91 91 107 242 167 139 110 145 145 140 189 193 95 126 123 194 139 179 109 128 154 106 122 90 90 115 84 135 183 153 123 183 135 ribose-5-phosphate 407 283 650 356 181 216 420 600 346 517 333 409 296 362 302 253 289 322 336 332 410 506 342 291 147 405 439 364 468 371 336 268 529 379 223 331 267 312 190 208 210 279 162 202 362 193 277 202 499 326 248 329 307 292 303 433 538 232 442 454 291 331 269 218 281 213 234 202 396 366 259 233 249 400 269 229 377 217 ribose 32 184 208 55 141 172 106 81 119 134 103 137 99 107 98 146 90 143 67 92 102 84 76 53 99 99 104 163 112 246 174 102 104 144 95 70 102 97 148 102 110 90 139 113 86 103 113 107 147 98 107 93 102 109 88 116 101 92 102 143 84 115 78 275 11 613 83 92 92 101 238 197 88 116 88 85 98 403 ribitol 1095 1112 1010 998 1096 1315 173 177 190 204 177 175 189 155 160 187 156 157 137 177 214 206 221 144 145 165 173 252 23 179 146 133 144 138 159 102 187 161 203 140 161 100 126 124 158 142 107 142 188 208 186 172 206 162 164 178 180 174 183 149 197 204 186 161 142 179 168 138 148 155 140 140 188 164 182 148 132 202 pyrophosphate 140394 222047 198543 199948 232891 228195 90857 121590 112713 128678 98924 85335 142315 92509 86655 89592 110045 113358 26538 115628 130264 113652 76003 58305 85560 117666 123445 84402 105068 122327 86267 84314 125320 72053 89582 84171 68575 104630 92501 83521 50091 92636 79111 41269 51256 70951 74927 77335 118837 153400 144531 95705 115027 142101 117748 120152 122346 54491 57567 110004 76870 82909 116518 110542 90201 111846 80537 117847 112257 66196 108607 96937 101021 81494 132053 123886 99843 135357 pyrazine 2,5-dihydroxy NIST 2517 2687 1474 783 2988 1791 1997 2191 3278 3665 1943 976 2845 2061 4787 3256 1969 2457 1418 2129 3054 981 3839 1468 4623 3183 3703 10259 2254 1802 4026 4234 1976 3412 2970 1703 3810 4219 2331 2802 7911 2892 2047 4019 2247 2240 2543 2361 7040 4431 4291 3194 4558 4802 3268 1553 1834 4378 4921 3073 3833 3001 3278 2434 2386 1799 2463 2062 1461 4580 3049 1299 4447 3229 4083 1502 4621 4245 putrescine 378 282 379 362 339 578 1455 1782 1456 1415 1440 1012 1225 1131 10051 1541 1059 502 326 481 331 306 357 277 13829 13322 13274 18656 8136 1503 2028 1625 1317 1574 1398 1127 1281 1546 1368 1444 1879 1842 714 634 664 717 777 592 21032 10872 18215 13756 15349 17638 1642 1176 1074 1185 1359 811 591 973 1177 1640 1506 1177 314 235 290 271 312 273 15047 13648 11766 12505 12614 16183 propane-1,3-diol NIST 1021 807 789 701 599 506 860 986 347 545 403 864 1023 961 954 673 430 296 547 787 895 699 687 351 653 802 751 688 233 764 1163 1125 927 1111 712 450 807 954 840 759 960 538 922 851 866 850 746 312 1036 848 869 659 710 378 953 835 1019 458 585 1000 651 874 747 696 263 588 914 731 691 911 166 787 672 797 871 629 556 274 proline 37392 49316 44178 45792 48139 39735 55106 59047 53604 37530 35465 58320 38831 39019 34901 57540 52724 35323 52271 75932 48214 71421 59349 38883 63056 44896 61544 61342 54182 44506 48807 34572 52081 35306 45791 43089 57191 53221 61977 65167 34850 55506 50803 35855 51324 54697 56859 39595 44282 42513 61332 62147 63384 56361 44035 54341 60534 46330 50169 39378 38239 43616 42763 52451 53180 42979 55118 62796 63966 53245 54722 35876 27040 35723 36601 59867 53475 47934 p-hydroquinone 319 274 234 196 199 304 304 335 336 309 341 252 291 279 200 341 213 257 158 237 261 269 335 177 243 260 273 265 181 308 447 208 341 328 279 206 318 312 238 202 324 195 308 298 336 386 217 405 192 179 219 264 280 254 243 231 349 214 302 243 298 310 328 182 230 270 255 162 223 397 283 268 243 213 225 193 205 266 phosphoric acid 194137 169921 245907 179793 222225 187498 152683 128079 184602 165599 182536 181147 121555 205741 140037 183057 151623 161742 121961 199704 215418 156885 207834 126969 158967 168099 165126 1311 139294 169461 153035 172270 163811 140879 166380 135855 161535 141503 116665 121430 191848 162411 230788 209306 225692 248942 251596 364702 132290 140637 119349 123918 137345 166022 175041 217739 152664 128927 244528 232332 166459 125661 149769 208843 130420 195154 187184 172090 190423 184372 193698 154938 140742 106220 140585 138279 157928 151320 phosphogluconic acid 749 713 664 673 757 698 847 1198 1038 959 1144 1012 1204 1691 1518 1135 1297 1238 714 1138 1630 996 1152 766 1641 2335 1421 1920 1698 789 1611 1386 1201 1061 1360 966 1149 1078 866 1049 762 1135 717 995 572 377 701 1012 1696 2226 1113 1414 1757 1644 1115 953 1057 632 447 688 1296 1302 1385 1043 1126 1035 905 811 869 725 839 718 1497 1218 1598 1477 963 1585 phosphoethanolamine 1228 916 443 818 376 443 553 757 402 369 527 355 652 258 467 460 433 351 387 448 1294 612 114 476 620 544 363 664 376 275 555 866 259 681 198 386 560 1038 550 585 321 716 1170 615 346 622 962 546 898 923 553 374 477 292 871 657 543 422 602 477 590 618 1087 330 346 364 213 445 591 470 226 285 682 753 876 577 562 474 phenylalanine 9482 8919 8890 9398 11472 11001 11515 11604 12929 14079 15065 11430 11487 14274 12006 14611 13146 14480 10455 8705 9473 7815 9377 10598 10012 11167 10114 12959 11209 12063 13375 15959 11902 14923 15379 15303 15195 14686 14257 14222 16920 13759 8445 12855 9984 10047 10049 10024 11633 11938 9879 10653 12033 11893 14594 12576 13102 15970 14952 14689 17132 14807 14864 15180 14495 15695 9305 8589 8733 8741 10392 11438 13040 13547 11615 10297 11588 12989 pelargonic acid 7600 8649 10472 11398 14173 2005 15159 15623 11402 13185 17933 1003 11692 13452 7767 13318 34007 11708 6426 12220 25272 37640 10475 1330 9245 9986 16862 4970 1808 16904 12651 11384 14768 12373 14142 8641 10893 13128 10443 11845 13030 9705 68544 18627 16146 1214 1470 1640 10872 8144 13921 11146 16549 8946 11467 14693 17952 9674 14694 9719 9211 7635 8473 10004 11221 1390 11375 30595 11329 14467 1503 14887 9188 7557 10146 26061 6267 1283 pantothenic acid 3005 3857 7230 2525 6306 3371 4075 4410 4394 4750 4555 4960 4906 5715 4995 5859 5006 5533 1466 1401 1572 1665 1925 2020 4731 6060 5337 5735 4547 4263 4517 4243 4106 4117 3780 3412 6716 7337 6138 6730 7381 6144 1386 1460 1373 1592 1628 1216 6477 7254 5870 5713 6707 5923 4096 3782 4257 3515 4609 4123 6474 5829 5936 5001 5139 5143 2205 1899 2054 2670 1875 2103 5749 5432 5401 4773 5931 5545 palmitic acid 10532 6528 7445 9273 11137 10542 9071 11936 8746 9802 8412 9809 6718 9297 8016 13801 8934 14189 6304 9866 8010 11347 7527 6908 8429 5635 6550 9909 10064 9475 9335 8117 13179 11121 8698 7510 11705 7678 10905 11002 10392 8472 11777 10600 13903 15705 13287 10058 10614 8750 11213 5449 10367 8720 9775 11571 11528 7622 11537 10446 11447 14657 11840 9805 13427 7258 7640 11479 6830 11399 11608 9650 6016 23489 9988 8258 6914 8052 oxoproline 152622 195562 187690 243438 209171 251883 295661 341542 253062 346623 335733 370042 316461 287508 204570 265267 346247 367226 135880 207604 153013 228542 117592 198656 194084 290052 297906 213772 268741 365189 291830 300554 402224 271065 346223 396990 284816 320068 384025 375909 248637 333602 201214 155585 188492 212231 189362 255020 216892 279838 264076 261459 252236 257125 257538 327836 332663 202934 197759 278655 236257 256258 227800 257472 313722 366971 130415 180595 232583 107696 137663 195303 212894 232437 259024 289038 180150 236255 ornithine 9446 7107 6361 7818 2912 3625 8137 8267 2615 2506 2772 2640 8311 8013 6934 2349 2029 2217 9925 9950 10036 7081 11813 3637 9135 8234 7717 8966 2191 2451 8998 8498 7484 8959 2539 3105 8363 7669 6444 7077 9043 1831 9725 13385 3713 3658 4276 4214 9820 6891 8203 7925 2495 2594 8468 7334 6355 8463 9309 7296 9132 8807 9383 3616 3477 3826 8363 7882 7636 9847 4579 6937 8935 13244 8515 7415 9483 3880 oleic acid 499 480 440 296 531 411 152 729 768 440 258 424 475 445 452 647 443 451 368 488 449 439 440 487 464 427 110 644 658 17 1230 370 744 661 648 504 545 415 774 549 635 687 576 411 247 488 698 666 571 369 461 499 571 317 605 663 653 135 594 510 478 250 378 344 255 405 562 699 353 574 639 469 398 3628 423 494 544 591 octadecanol 1027 752 922 716 728 595 828 821 867 669 947 637 314 602 610 912 481 635 451 756 651 740 718 554 570 576 611 770 680 768 931 806 890 837 811 396 865 760 829 739 755 699 755 808 830 865 868 767 821 598 793 671 924 695 818 895 920 558 506 868 772 686 775 720 651 600 881 3135 647 555 786 462 655 1538 574 544 400 654 N-methylalanine 3380 668 1344 1156 3029 1303 1728 2040 3129 2829 2821 2375 2588 3017 2129 3324 2744 2532 1010 2375 1196 1340 2061 2157 2410 2427 1175 4494 1939 2515 3303 1772 1811 2891 3120 2582 1565 1467 2080 2382 1928 3943 1689 1819 3284 3276 3546 2857 1834 1427 2114 1876 2707 2684 2504 2795 2482 2157 2814 2360 2661 2978 3482 2897 2718 1009 2321 1401 2511 2843 2987 1767 1871 1211 1551 1555 2580 2443 N-acetyl-D-mannosamine 758 362 329 532 581 462 349 275 281 210 292 122 147 148 182 241 94 138 102 260 209 134 157 92 194 134 140 226 132 261 335 227 317 322 198 127 134 210 164 148 190 120 164 138 151 166 223 135 226 137 203 109 172 164 337 323 198 192 229 149 147 223 255 213 137 167 157 225 102 192 298 213 149 185 255 197 176 216 N-acetylaspartic acid 2285 2319 2537 1924 2864 2791 4737 5998 6010 6422 5844 4122 4104 4704 3948 4793 4841 5107 2738 3869 3879 3793 3678 3362 4513 4957 4956 6875 4139 6260 8114 6734 6575 5105 6711 6406 6911 5951 5502 4916 6980 4900 5429 6068 5708 6088 5827 5548 5890 5596 5140 4070 4777 5144 5654 4995 5253 4714 5874 6066 5473 5163 4677 4416 4209 4867 4875 4297 4092 4556 4324 3606 3639 3970 3989 3731 3886 3877 myristic acid 2250 1712 2068 1765 2066 173 1801 2240 1887 157 2460 1891 1229 1778 1908 146 1601 1956 1145 1851 1815 2294 2291 1424 1716 1539 1769 2621 1842 2470 2513 2113 2040 2675 2059 1846 2413 1947 1804 1818 2432 1780 2042 2277 129 2479 2613 2311 2274 1785 2013 1527 1968 168 1950 2269 2011 1698 2498 2348 2000 1936 1787 1933 1781 1788 1913 1774 1690 2269 2148 1392 1445 5582 1748 1496 1817 1951 monopalmitin-1-glyceride 233 109 174 109 169 190 240 227 281 197 315 249 229 207 259 318 200 236 151 218 231 200 306 147 278 238 287 374 194 175 374 269 306 266 239 198 158 238 162 272 253 387 276 217 215 204 228 240 313 224 302 110 223 271 170 348 259 130 322 200 213 253 295 247 260 265 212 226 208 199 227 167 241 645 247 128 256 276 methylhexadecanoic acid 1676 1252 1223 1072 1854 1470 1874 1560 2383 1988 2355 1999 1084 1303 2225 3008 1384 2853 958 1459 1266 1487 1930 1301 1760 1002 1878 2842 1680 2777 1743 1381 1485 2084 1759 1300 1792 1803 1500 1355 2703 1460 1549 1931 1805 2254 1807 1923 1426 1157 2284 1439 2161 1721 1626 1933 2479 1907 2621 2565 1405 1627 1594 1394 2118 1754 1392 1331 1137 1766 2075 1149 1014 8131 1273 1183 1928 1820 methionine 3570 4561 3472 3591 4276 4144 5196 5181 4804 3789 4171 5241 4689 4454 3029 5973 5001 3775 3831 3644 2249 2831 2670 2964 4288 3342 4016 4877 3894 4669 5459 5043 4976 4781 5727 5305 5949 5670 6255 6513 5373 6035 3568 3495 4017 3761 4017 3087 3475 3441 4595 4567 3874 3809 5559 5917 6426 5658 5420 4597 5943 6664 5868 6050 6752 5730 3628 3585 3666 3393 3254 2643 3171 3462 3713 4800 4647 4122 methanolphosphate 3508 3309 2169 2787 3505 4092 9294 13462 10149 7235 10185 6423 9078 9433 9162 14022 5860 4036 1769 4082 7962 3803 5097 3317 7789 9300 5866 11362 8539 6828 11519 10445 8257 10629 9465 7409 12197 9675 6099 6910 11221 10856 4843 4822 1963 3565 5009 4079 13994 7086 7235 6664 12937 11491 10125 7872 9449 7818 12086 8301 3926 8628 9886 8943 8271 6126 4205 3577 4580 5295 5490 3627 6979 8129 9443 7384 8451 11024 mannose-6-phosphate NIST 170 821 222 773 266 816 2482 177 3483 674 1480 234 268 1030 748 1097 1332 830 206 1604 483 489 352 1345 484 1513 1150 340 1361 2892 854 749 197 154 317 1508 240 241 300 554 218 300 172 155 142 85 154 348 159 924 169 210 332 179 434 369 414 280 474 635 193 1174 360 557 1293 158 155 468 150 282 117 347 1781 157 358 623 179 397 mannose 2167 1000 2266 1189 19987 17752 1267 1618 268 10607 10504 388 847 776 823 1141 10519 6179 905 309 382 106 406 33225 624 99 78 425 120 8061 500 692 180 692 14185 23165 562 185 441 146 546 2123 160 630 3153 431 1449 337 786 651 545 368 899 722 6006 3501 3680 16468 4602 3067 5249 4961 2212 3721 5895 3444 2399 2119 2139 2129 773 19195 9070 2785 4120 4449 3077 2863 mannitol 2671 2315 3302 2353 2481 2928 526 794 468 1083 650 661 709 474 561 691 471 527 2233 814 607 550 994 658 660 487 547 827 340 723 884 802 629 974 501 735 968 541 498 526 622 470 545 721 643 750 599 603 824 475 542 792 617 624 181 1805 1481 453 195 759 3480 185 90 809 42 2500 1128 252 1123 614 39 186 164 867 109 548 669 8 malic acid 750 600 735 513 696 799 1892 2233 2503 2704 2523 3145 3418 3559 5432 4307 3739 3940 1403 1888 1803 1755 2188 1753 4272 5223 5098 6109 4131 2437 1722 1208 1202 1359 1144 1269 3697 3153 2988 3185 3809 3210 1401 1850 1596 1557 1573 2025 5754 5877 4905 4425 6207 5606 1560 1152 1618 1281 1589 1607 3414 2821 3259 3432 3218 3174 1657 1644 1911 1786 1756 1423 3808 3942 4397 3713 3989 4423 lysine 4978 4700 2456 3582 2902 4228 2472 2164 1728 940 1836 3100 2011 3063 3426 2314 2978 2362 4851 2495 2319 2189 2873 4929 2248 3157 1139 1713 1697 957 2834 3520 1762 4896 2897 4782 1701 1334 2148 2763 1148 2854 1903 4522 2050 2684 2791 2167 2032 2858 1513 3603 1668 1083 4181 2007 1864 5046 1505 993 1811 3526 3155 1761 2339 1692 2220 1916 2396 2838 2411 4867 3861 5085 3346 2253 3256 1676 leucine 32487 38295 31195 33170 38131 34900 46622 43066 42080 33286 33443 43345 34512 38836 27059 50426 44846 33628 37638 31210 24059 29113 26849 27688 34644 27712 33138 37263 32161 37412 44546 42943 43730 42628 49437 46985 49269 47567 51545 51944 37439 46728 32040 34092 36028 34258 37054 166 27534 29326 35189 40511 32277 33158 46043 51752 50990 53941 47553 40163 45397 44476 43745 49658 51135 44323 30816 31100 29519 28299 29029 29039 27712 30520 27593 38250 35920 33975 lauric acid 30792 31261 33116 28552 585 656 32645 43568 483 634 602 357 25582 25806 26364 662 483 503 20077 25741 29775 43264 29614 361 27097 21575 27737 40196 34510 33067 44230 31859 33097 38044 554 502 33659 33792 27357 23646 30978 25649 29772 35796 623 767 826 774 40490 32943 28636 22883 547 483 33659 37860 31954 26752 42592 32317 25210 28617 29201 28361 29495 496 29871 32123 25439 29446 565 425 28606 29633 28775 25108 29263 400 lathosterol NIST 187 178 210 176 228 231 376 273 246 366 458 213 294 214 203 365 249 254 165 515 823 357 560 80 468 293 437 469 238 415 372 400 390 331 352 210 346 250 136 215 207 232 411 366 199 228 417 320 350 499 334 304 327 400 292 324 256 221 249 202 267 206 280 274 166 190 250 290 294 260 332 260 316 416 369 256 338 323 lactic acid 15202 14004 14216 19853 24609 20002 33335 30500 31368 33468 35416 29991 20262 27360 38733 30596 28642 26467 46348 49190 67870 53070 65326 59292 31424 33786 44312 38878 31994 29100 21884 25731 29428 33670 30940 26562 21600 19962 29599 22209 28195 32947 73459 33347 22354 32926 52283 23107 33553 30458 31627 37916 44717 39244 21598 25594 27255 29909 26244 20871 24209 23953 23536 27644 27210 20067 38225 39548 35937 43862 45054 47991 28598 56331 28880 32956 35937 26911 isothreonic acid 1254 1235 1148 1069 1371 1322 540 510 590 610 590 473 443 513 516 520 426 514 407 436 487 346 493 415 425 559 430 663 449 562 402 378 279 339 319 282 333 428 370 334 445 327 195 253 165 247 247 253 572 559 587 487 638 528 691 494 558 542 605 665 512 479 487 531 492 505 514 470 470 534 532 505 357 415 404 463 503 555 isoleucine 37998 36736 35286 37746 44866 41304 45758 43854 49707 49872 52009 43359 44194 50911 42124 54223 45985 47099 40598 36135 36834 33027 37157 43787 34830 39772 36734 42546 38843 46805 49846 58988 45952 53625 57723 57516 51841 54898 51887 51295 56265 52415 33744 47390 42414 41594 43221 38726 38525 40776 34604 41096 42872 40926 54910 49832 50084 56905 58177 57688 55583 53894 54038 55163 54361 54452 39934 35982 35714 38605 39239 46095 48006 40951 41555 37902 39425 43586 inositol-4-monophosphate 369 343 319 400 368 450 278 334 283 368 493 395 322 313 286 537 311 412 136 442 1311 323 661 300 344 199 356 391 270 495 594 270 342 443 374 402 386 331 285 297 370 390 534 796 347 488 868 684 333 311 252 209 261 317 379 344 234 350 441 407 370 337 344 325 281 423 538 358 559 355 567 511 275 383 353 335 412 337 inositol myo- 1238 1162 1184 1668 1076 1358 1730 1150 1328 1229 1217 1044 1152 1329 1397 1292 1177 1214 2616 1346 1413 1330 1509 2090 925 994 911 1169 1041 1299 1522 1904 1295 2179 2015 2730 1562 1602 1736 1766 1956 1313 1726 2437 2213 2006 1887 2081 998 1174 982 1508 960 881 1571 1233 1408 2829 1682 1307 1656 1685 1524 1372 1660 1272 1662 1385 1406 1658 1611 2574 1697 1163 1096 1127 1024 1381 inosine 1568 1406 1579 1383 1580 934 547 613 492 617 585 521 477 511 384 399 463 509 398 578 551 612 581 487 526 447 549 530 434 653 603 595 409 523 487 395 419 449 399 490 411 424 529 460 478 508 562 621 674 345 487 359 453 432 548 497 676 400 533 582 631 498 539 416 406 441 558 544 464 559 470 452 396 838 494 393 581 388 idonic acid NIST 102 133 120 150 126 106 237 108 240 289 267 81 195 282 209 270 183 127 205 185 175 312 311 85 232 201 216 54 188 282 156 326 273 142 168 102 284 319 287 263 310 270 322 260 197 336 275 323 242 196 203 195 131 201 155 291 155 231 307 295 314 209 257 59 224 97 222 106 217 338 336 202 145 180 181 117 217 211 hydroxylamine 15776 12617 10861 9962 15029 14893 11736 13652 14309 15705 18093 9211 9678 12142 12638 14290 10632 13511 7751 11333 11020 11255 14016 317 8417 12674 11275 14046 11127 16578 16934 16293 13783 16171 14041 12373 12556 14396 12292 11328 12870 12372 13006 14611 15422 16130 15496 16132 13613 12614 11889 9792 410 12753 14824 13215 13734 10355 12975 17100 14306 13221 12825 12407 11315 13495 13700 10931 10979 12866 13368 10173 13086 10940 13101 8805 11206 12606 homoserine 168 263 187 160 304 401 330 396 270 215 242 121 217 203 159 285 187 109 95 246 245 206 442 307 215 133 143 253 210 289 320 365 416 205 316 336 298 231 314 340 281 187 366 572 241 195 413 218 156 199 228 180 176 180 239 327 181 240 288 262 275 212 206 224 248 149 344 191 274 446 270 250 105 128 171 191 187 234 hexuronic acid 329 364 112 123 339 142 143 113 91 123 148 106 145 124 109 113 71 76 111 107 122 124 104 95 113 67 82 109 122 148 116 128 110 112 122 115 104 82 122 110 97 66 104 142 138 102 104 97 116 106 86 82 104 109 120 111 123 124 104 97 100 111 85 75 94 81 92 103 108 87 87 107 114 81 92 72 87 59 glycolic acid 781 802 441 612 117 166 710 958 154 154 162 603 652 797 778 133 138 118 447 450 878 822 834 92 617 877 603 694 125 165 977 719 940 1329 139 113 653 790 861 525 896 126 2409 1003 558 207 1904 154 817 918 1598 643 101 129 995 789 1158 582 1000 739 596 706 697 165 150 96 639 854 585 834 119 978 827 726 771 830 863 96 glycine 82880 81934 76756 76763 98213 97799 67904 80939 88840 95641 95213 75548 87980 92436 107725 93985 87160 95021 73121 100750 108027 94204 114836 102940 97427 113198 105616 132309 111220 84444 91131 83365 77308 77483 82465 77155 91687 96337 82418 86649 108218 95815 107025 119148 127230 129954 126441 120616 114794 107108 101243 89634 118049 121984 102179 84170 90141 88552 105343 109034 103302 93224 99237 96278 93162 97571 138541 125032 132694 139257 147435 121334 115139 132688 121890 104234 120088 125312 glycerol-beta-phosphate 119 97 104 88 98 310 121 279 213 184 231 101 125 79 138 79 81 144 56 79 213 179 196 70 104 121 125 139 197 112 147 194 237 92 102 137 121 125 133 99 147 110 103 110 79 105 99 133 110 112 101 55 119 66 125 184 247 71 201 123 161 74 102 91 72 105 118 180 94 80 86 164 83 84 116 122 113 82 glycerol-alpha-phosphate 16278 21217 25266 20225 25583 22249 43250 44813 48503 46581 50488 28031 30527 28768 21450 31219 23844 28991 16483 27194 33255 26426 28089 19330 23282 17863 30020 31030 23958 46331 23002 24906 26790 23222 24781 18897 22683 22846 22008 22282 25399 19465 8768 10170 9818 9005 9254 10421 23204 16167 23757 20015 24276 21668 26320 31457 32847 23927 38544 33757 26510 17957 18826 23075 21114 24420 19246 22438 19447 27088 22975 21098 18820 17536 17754 17533 24030 21138 glutathione 344 270 352 359 291 277 178 387 449 512 455 352 287 259 435 333 360 508 466 569 298 533 373 325 351 486 428 436 542 392 513 435 316 328 459 412 765 634 503 357 518 323 565 267 615 357 433 401 318 439 321 474 377 296 280 200 399 235 258 295 697 328 283 264 150 384 662 283 475 273 405 326 261 309 415 331 245 382 glutamine 31910 32605 16714 16185 21988 27680 17159 23315 17477 12077 19748 34781 18420 30342 24562 20133 26241 20632 6132 4772 2261 3893 4588 6566 16322 30514 8657 13692 15458 12725 34784 23114 17589 35909 18824 24116 17473 15849 21159 32403 13622 30275 2250 4767 2135 3043 3070 3457 17524 25437 13800 19895 20472 13481 30632 20915 23152 20033 19547 12469 17066 33486 35148 19725 22392 19537 2343 2441 2843 3017 3165 3721 20271 18276 23917 15989 26558 14561 glutamic acid 47169 38589 35167 20408 48206 35068 58458 72330 102447 80982 80005 54874 89032 102340 92244 115599 77323 80859 44762 42802 55732 28085 74820 37353 81457 73871 60444 125705 64108 63043 127882 112579 71677 116011 89556 65574 118909 111697 78468 84677 156886 98879 47325 81229 64929 58845 51801 50598 92508 76089 60718 50970 77325 69285 88901 49866 56255 88495 113413 85528 121995 92319 106560 87189 73999 60404 60927 39605 31530 67483 58686 29957 73495 74020 73456 42882 89639 81950 glucose-6-phosphate 509 392 556 517 495 522 1453 1839 1950 2088 1896 931 918 1046 1239 889 992 1173 719 1327 1577 1129 1807 1035 813 1327 798 1534 919 1685 1838 2315 1694 1832 2062 1584 509 582 706 571 693 634 275 145 147 501 148 225 324 1405 255 513 747 346 2074 1651 1940 1617 1797 1642 1630 1494 1733 1330 1460 1364 1316 1472 1213 1377 1173 1123 1689 1303 1370 1356 1417 1510 glucose 57587 31016 47523 65304 34765 39410 151200 33923 86192 64581 62048 34660 36834 41398 110724 45976 64279 37790 324956 6343 21939 14597 26005 201734 20410 47596 19107 36777 28520 48113 21217 84664 17353 116480 85147 141555 14217 17452 29612 18731 28289 12437 980 92555 18900 1981 6981 1518 5340 25587 4639 70553 7150 5955 42091 10619 15782 170049 23300 12330 22703 36699 15982 22451 35043 19937 8248 4096 1363 2326 4430 122216 75451 6948 13844 17333 8680 17760 gluconic acid lactone 4715 555 6834 6082 6576 6555 598 325 303 221 311 56 261 292 362 251 297 191 779 162 194 204 165 667 173 258 222 199 253 305 252 435 182 322 373 555 186 225 283 256 216 197 139 319 132 153 151 128 176 255 262 288 267 223 1151 1109 690 687 494 983 420 712 887 1061 1207 1445 413 473 901 374 528 692 1112 1000 1041 1469 537 987 gluconic acid 304 234 270 239 70 87 158 223 128 108 108 80 206 186 180 102 59 66 34 115 148 109 153 55 159 141 122 164 166 85 209 118 161 135 93 61 196 184 190 176 134 98 99 88 100 70 86 83 225 134 185 155 121 108 130 172 176 99 209 141 120 166 167 81 80 55 111 85 101 55 90 58 210 213 135 218 193 99 galactose-6-phosphate 211 312 345 220 270 134 990 1117 150 82 809 126 399 419 410 83 419 82 321 738 788 580 803 432 236 694 337 790 383 179 890 1104 748 1023 1024 91 255 239 266 216 276 104 125 183 110 107 90 107 189 403 180 202 106 78 683 674 714 793 461 393 634 539 459 422 538 109 742 553 557 468 575 84 515 352 468 288 310 139 fumaric acid 471 421 433 489 422 371 803 976 1201 1157 1228 1565 1746 1839 2136 2022 1534 1896 646 1041 964 831 1059 815 1831 2571 2116 2803 1926 1235 931 644 683 631 569 616 1566 1478 1435 1348 1699 1355 767 884 754 568 671 818 2291 2475 2087 1752 2687 2193 790 903 756 492 744 813 1655 1248 1669 1634 1242 1442 946 766 874 898 847 633 1675 2408 1948 1326 1747 1821 fructose-6-phosphate 1569 1909 1236 1476 747 2458 2507 3240 2832 2540 2706 876 1363 1056 1462 1200 1046 1262 654 1133 1603 1053 1572 929 951 1707 1003 2067 881 2096 2486 2684 1930 2126 2239 2093 725 883 594 540 479 495 268 363 260 247 279 356 693 999 605 511 926 520 1749 1758 1771 1506 1657 1056 1512 1625 1823 1239 1583 1463 7139 1472 2709 3329 1168 1016 1420 1404 1969 1618 1414 1570 fructose 4363 3852 4490 4960 4343 7678 2592 997 1296 2014 996 1270 1044 1479 2099 2077 1179 1610 4904 512 1087 649 955 3827 714 1036 807 1021 864 954 952 2667 744 3626 2475 3927 1127 1080 1352 934 1507 886 344 3067 905 861 595 256 735 1451 921 2351 706 697 32958 17959 20435 101357 25271 18133 29976 27859 24524 28097 26322 27946 12739 11400 11627 11864 12282 71237 55212 15039 19952 24600 17518 25730 erythritol 845 661 796 1057 709 711 378 533 719 640 431 394 514 74 391 612 110 247 640 344 391 226 281 304 241 432 236 435 411 561 417 491 515 503 463 462 226 300 395 358 334 236 195 718 269 164 276 483 358 533 409 406 250 269 333 492 588 802 460 612 401 587 358 436 86 437 203 287 344 486 557 613 464 611 683 224 326 308 elaidic acid 153 63 335 401 430 583 118 88 103 304 97 64 309 450 506 88 116 113 187 88 343 439 467 64 119 532 430 426 136 519 156 112 593 714 87 463 511 431 96 549 89 118 410 537 507 292 698 569 152 71 445 43 653 54 89 71 100 459 106 510 335 632 193 133 94 31 562 348 377 471 132 105 45 3314 425 50 544 130 dodecanol 421 382 465 386 479 1673 412 480 677 560 570 524 380 514 407 507 383 1474 249 446 706 468 443 657 334 397 410 481 486 617 585 520 499 456 533 414 575 493 556 464 647 265 417 398 479 505 517 530 430 425 501 326 478 518 529 499 490 371 466 465 358 455 439 484 473 468 403 416 462 470 384 308 329 813 379 337 391 411 dodecane 739 138 484 498 668 663 577 584 284 717 378 394 666 263 666 975 560 659 358 1022 499 180 868 951 790 160 199 1067 706 710 869 333 591 1081 747 597 554 627 490 557 940 368 437 868 897 1090 736 1057 151 646 472 365 673 823 699 583 362 538 717 906 525 660 642 350 575 767 1265 498 655 853 486 405 788 144 474 412 324 699 dehydroabietic acid 2649 2154 2084 1920 2405 6457 1824 2344 2379 2715 2845 2162 1208 1785 2109 3114 1696 2064 1314 1909 2064 2168 2232 1760 1574 1951 3040 3322 2100 2718 3066 2378 2427 2782 2326 2199 2385 2254 2247 1994 2311 2005 2300 2787 2692 2684 2705 2932 2523 2092 1967 987 2005 1981 2735 2583 2567 1776 2320 2344 2021 2221 2327 2114 2124 2294 2241 2238 2173 2408 2263 1587 1976 1939 2082 1678 2037 2094 cytidine-5-monophosphate NIST 4942 14307 9421 5581 19945 14040 14145 19336 14387 20289 20963 15989 10556 15129 1043 13574 11321 14941 11054 2674 6869 17129 2068 8254 11958 1210 684 3351 9590 895 24371 22773 15211 20003 17513 442 19487 17266 17417 12860 1403 13802 18175 19484 20161 21048 18607 17408 18768 2718 16123 14694 12389 17150 2138 20302 21628 15257 20644 19314 2723 13629 17386 15546 12202 17042 13615 3189 16923 18425 1771 1390 10634 12607 2072 13445 12022 1844 cysteine 497 756 548 342 806 686 156 191 212 107 170 129 102 130 99 153 90 95 264 162 140 105 102 129 159 110 199 237 93 133 203 187 183 224 180 258 254 152 145 136 203 136 155 146 177 109 160 141 162 132 202 138 97 153 93 147 193 286 168 165 274 150 145 86 111 120 139 98 103 139 105 112 162 205 110 111 209 100 creatinine 2473 1501 1397 533 1968 1622 4360 3552 5796 3087 3535 2201 6120 3577 7102 4581 2551 1326 4064 2373 2943 1691 7880 1968 6407 3836 2507 11468 3744 2365 6286 5856 2495 8749 4318 2857 8148 3892 2975 3517 11996 2914 4708 11035 6658 6158 4996 4463 10143 4127 5079 4137 7585 3557 5521 3500 3345 10780 13684 6111 8467 6768 5894 5191 3985 2805 6187 3516 1684 9058 5689 3048 4598 5597 4611 2636 9155 6144 citramalic acid 310 343 229 182 357 362 218 248 291 273 284 191 217 253 205 191 103 210 114 204 216 212 205 171 209 201 232 348 215 109 267 200 239 278 239 179 252 196 214 185 208 70 232 187 224 191 196 179 241 234 201 175 206 169 177 228 237 163 250 252 266 236 211 193 167 168 231 169 158 184 197 158 183 229 99 152 204 200 cholesterol 843 778 781 868 884 691 1236 1022 1324 590 1124 89114 129087 299 74854 1350 475 866 378 1569 1740 808 1473 673 133477 533 1112 1078 60349 1034 1210 1568 948 674 1375 518 648 544 853 931 1088 1140 1049 5688 70792 633 1688 1289 818 1188 1135 81411 782 1178 1619 1010 769 811 1189 658 788 363 1618 1014 597 727 760 1034 822 942 1416 956 1014 516 1057 766 860 1033 capric acid 2768 1663 1656 2092 1666 2285 2180 3470 2401 2351 2274 1533 1933 1862 1719 3046 2132 2365 1463 2006 2106 2862 2402 1553 2056 1767 2110 2398 1866 2463 2768 2151 2723 3247 2622 1650 2310 2953 2013 1723 3352 1768 2478 2582 2233 3151 3382 2245 2055 2084 2193 1812 2108 1759 2932 2488 3073 1718 2185 2382 1837 1951 1694 1801 1949 2828 2323 2747 2005 2556 2812 2145 1911 1759 2558 2088 1517 2361 butylamine NIST 480 549 61 487 698 652 456 572 666 713 809 480 207 465 582 736 476 556 319 549 135 664 582 615 420 556 581 575 128 737 701 674 652 691 617 603 507 408 548 514 647 536 761 548 835 940 768 821 578 504 577 534 679 647 626 547 602 484 547 665 632 466 617 545 533 525 641 646 612 516 696 801 519 501 538 514 569 686 beta-sitosterol 407 443 339 383 282 305 589 641 246 510 399 347 714 547 312 371 382 539 236 482 1250 621 850 203 448 327 422 480 240 276 689 552 561 133 525 361 436 204 385 471 392 424 826 588 394 372 284 762 512 449 372 269 198 398 448 614 483 433 513 318 530 324 655 357 329 477 596 428 801 187 406 380 422 604 477 357 481 426 beta-alanine 1048 929 1096 882 1374 1078 898 1076 1246 1153 1393 1266 1166 1565 701 1422 1043 1345 398 592 359 468 530 506 577 719 649 891 585 1199 1178 1088 1052 937 967 868 1303 1272 1169 1183 1353 1149 385 494 539 94 81 81 861 863 696 586 1064 645 1073 1116 937 729 1188 1175 1437 1112 1353 1412 1108 1284 654 322 330 594 428 378 582 589 805 638 666 737 benzoic acid 9066 5052 2843 3000 5807 5694 6515 4494 5807 10357 7529 3100 7602 8328 4375 7839 4217 5771 5432 4953 6251 6833 6944 4455 7718 9222 3736 2557 7797 9286 10662 9793 3757 6815 4846 4883 5971 8634 4803 6434 7475 4787 5528 3510 4242 4296 3865 6621 6694 3710 7565 4811 3725 5250 9122 5311 4606 4702 4637 8694 11338 4582 5120 4383 6046 7097 8022 4624 4785 8480 5607 4255 6554 6149 5987 4180 4537 4617 behenic acid 2172 2091 2052 2470 2355 2187 948 1018 972 347 1219 994 579 352 215 523 860 617 601 558 766 483 536 161 946 308 782 1188 803 624 1291 1150 965 1155 374 980 1232 501 927 257 1080 818 1036 489 702 1092 1217 1027 941 870 909 708 253 869 939 463 1086 842 1002 1051 962 338 866 725 347 1024 988 877 625 1146 409 795 688 2944 853 763 873 413 aspartic acid 9876 11951 8774 9878 4518 4401 10239 12628 4801 6528 5669 20763 22835 19359 22057 23340 26083 26605 6373 7076 4927 4774 6166 2644 16662 19838 15725 24194 16907 4864 10363 7428 8808 9304 2728 3636 24807 20801 20102 20848 25407 22774 6794 7899 2942 2673 2663 3588 20560 23296 20415 18045 20359 19579 10280 7803 10846 10389 8650 8363 31843 30451 29824 26461 30475 26360 6774 6839 7407 6673 3387 3406 21360 26831 23695 24085 23347 30044 asparagine 1546 1718 1391 1273 7337 1874 1754 2467 1705 1411 7386 2270 1751 1707 2310 1838 1635 1530 974 1096 727 1142 1076 3686 1576 1355 1656 2349 1880 1667 1905 2112 2191 1616 1530 1910 2700 2014 2780 3213 2673 2491 998 1045 5108 4893 5529 4430 1730 2013 2713 2323 2137 1864 1254 1570 1776 1375 1890 1560 1658 1497 1403 1511 1243 1562 941 868 889 877 4783 3553 1601 1433 1171 1854 1634 1572 arachidic acid 2065 1300 1761 1711 1302 276 435 2065 748 595 834 518 1530 1808 149 660 461 512 1150 97 1678 1896 2305 734 1401 1220 1931 2408 531 671 2060 1881 1937 2599 772 697 2014 2083 1932 1653 2419 493 2147 2495 748 676 610 586 1748 1509 2226 1131 652 487 1962 688 2350 1430 2066 29 2063 2053 1851 582 585 593 1777 2208 1436 2332 761 620 1537 4047 1698 1417 1703 699 alpha ketoglutaric acid 344 310 437 145 114 89 616 686 728 831 661 541 677 842 1283 125 77 537 781 1094 1402 1372 889 1001 1444 1290 1824 1629 1462 103 623 683 527 464 105 93 1025 838 901 958 987 81 1022 1055 1035 1135 954 102 1918 1370 1705 1346 1877 1634 607 622 551 391 600 634 508 168 361 528 104 580 840 1067 1183 788 955 752 786 962 839 867 824 769 alanine 93150 105875 76728 79271 90877 96591 88357 101136 97575 82796 83607 95220 100283 114498 183543 115426 108547 100339 245644 352405 328305 321243 367840 258629 222357 200259 215945 254904 196553 85269 97099 84556 77694 73542 76357 65442 123375 116132 121298 117505 115306 113528 268647 259390 277275 287986 289999 251833 227411 194059 235675 210124 239054 212217 88695 84305 92933 81425 93850 90030 133613 126889 129277 105086 116070 100715 382394 339198 327277 360522 359445 251189 182827 204594 213569 218564 258029 212158 adenosine 243 251 228 211 879 916 246 264 990 219 942 781 216 194 218 986 746 785 152 178 194 265 342 614 234 184 282 337 672 1000 245 262 287 185 975 780 226 309 218 243 234 724 325 293 904 1057 977 953 255 283 313 124 682 765 323 252 300 183 260 249 354 237 293 838 811 821 298 306 279 237 971 590 222 152 286 217 297 698 adenine 1439 1466 1206 1255 1120 1416 1626 1992 1686 1539 1976 1061 931 1064 658 1403 1207 1289 1203 1902 2354 1676 1863 1458 635 483 643 979 717 1764 2396 1604 2470 2121 1952 1480 1551 1771 1530 1412 1513 1422 2316 2384 2133 2096 1894 2267 706 729 790 560 682 539 1946 1848 1758 1240 1428 1376 1010 1154 1472 916 1043 1181 1643 1887 1686 1495 1694 1493 827 845 963 674 892 727 6-deoxyglucitol NIST 1963 1088 1557 1804 2032 1376 1098 2335 2040 1357 1954 2007 1452 1434 1072 1835 2113 1379 1020 1178 1359 1568 2078 1092 1183 1472 1767 8004 1078 2125 1824 1708 2520 1734 2063 1012 1813 1373 863 1291 2127 1023 2131 1650 2347 1946 2521 1733 1496 4408 2901 1224 1863 1437 961 1555 1826 616 2101 1713 845 1501 1454 1278 1134 1339 1526 1684 1173 1499 1658 1705 1291 1358 1333 1345 1721 1822 5-deoxy-5-methylthioadenosine 1048 965 1061 933 1037 1054 1823 2240 2083 2113 2232 1322 1484 1769 619 1765 1550 2165 2015 3201 3366 2654 2839 1979 1092 868 951 979 780 1784 2761 2254 3275 2507 2698 1926 1992 1790 2150 2001 1865 1958 4499 3873 4004 3278 4125 3481 1011 958 947 725 836 948 1866 2029 1524 1396 1975 1617 1477 1445 1630 1248 1472 1256 2030 2815 1871 2639 2619 1910 735 793 970 757 876 735 3-phosphoglycerate 242 278 346 179 198 281 746 778 880 678 984 1376 1223 1408 1163 1344 870 1242 981 1560 1671 1666 1156 1123 1431 1586 1359 1501 1336 1069 1168 889 1034 808 1005 690 1362 1290 1250 1281 1370 1192 1419 1444 1484 1345 1094 1247 1304 1549 1065 1025 1096 1193 841 1221 915 670 737 947 825 758 998 905 715 689 603 856 725 822 771 533 967 757 827 690 889 841 3-aminoisobutyric acid 140 171 61 187 174 203 199 215 268 84 150 207 80 266 154 183 198 103 148 286 41 229 217 182 123 253 177 143 183 110 57 68 305 202 132 171 267 135 84 286 55 187 103 325 315 388 163 154 169 215 176 26 226 181 288 230 282 157 208 156 167 198 201 81 104 146 223 97 181 168 220 220 179 162 194 163 125 157 2-ketoisocaproic acid 237 272 231 234 147 221 257 254 243 200 250 232 212 261 235 292 264 206 180 330 292 297 195 157 311 255 240 352 267 221 284 204 255 178 242 160 264 237 231 277 291 229 261 251 300 303 302 246 108 224 390 224 278 139 215 343 299 229 269 228 250 234 324 232 182 228 280 260 288 230 214 207 190 201 283 252 279 206 2-hydroxyglutaric acid 1126 1100 1246 1117 278 252 1787 1916 299 332 340 319 1590 1505 1838 288 341 318 1215 2006 2179 1918 2144 137 1669 1783 1411 2254 243 236 4378 4235 4150 4040 305 277 2582 2125 2318 2444 2743 374 6713 7998 230 224 234 284 2254 1969 2088 1614 305 1508 2480 2407 2438 1834 2375 2592 1638 1404 1827 367 268 363 3264 2829 2675 2947 2527 2238 1200 1668 1669 1449 1836 286 2-aminoadipic acid 393 421 400 367 103 98 653 733 785 106 97 84 664 697 1083 423 567 602 392 416 125 474 509 68 1435 1306 777 1828 860 105 2364 1287 1560 1618 1040 107 1543 1139 1051 1054 1183 73 481 750 91 76 111 71 1129 1304 1035 741 92 82 1369 1236 1218 1163 1252 1183 1092 1215 1199 880 98 872 965 885 766 993 800 81 1280 1275 1500 1362 1542 977 1-monostearin 108 89 155 100 120 114 100 175 121 211 157 96 139 100 84 123 91 67 59 96 87 87 141 55 99 72 238 104 82 94 149 155 99 120 100 77 106 98 122 96 104 1779 112 127 107 228 96 103 213 69 75 94 103 192 148 119 116 69 118 119 91 86 111 238 101 95 82 151 80 106 107 87 80 219 92 95 111 68 1,2,4-benzenetriol 356 29 230 176 232 80 170 236 221 249 59 223 265 215 307 290 144 179 207 179 197 248 322 149 133 183 176 265 116 88 335 217 210 399 265 89 448 277 228 158 259 154 249 302 185 281 191 224 330 209 49 155 251 168 113 207 50 200 243 122 361 290 275 196 210 84 283 168 146 227 156 184 110 181 156 53 382 197 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID zymosterol 1089370 129 92746 C05437 valine 313224 144 6287 C00183 urea 325479 171 1176 C00086 uracil 385903 99 1174 C00106 UDP GlcNAc 623732 226 445675 C00043 tyrosine 671221 179 6057 C00082 tryptophan 779834 202 6305 C00078 triethanolamine 531423 262 7618 C06771 trans-4-hydroxyproline 460567 158 5810 C01157 threonine 409403 117 6288 C00188 taurine 556913 326 1123 C00245 talose 655071 160 99459 C06467 tagatose 630162 307 92092 D09007 sucrose 915457 271 5988 C00089 succinic acid 370518 247 1110 C00042 stearic acid 787358 117 5281 C01530 serine 394650 204 5951 C00065 sorbitol 667682 103 5780 C00794 salicylaldehyde 406706 193 6998 C06202 ribulose-5-phosphate 735613 357 439184 C00199 ribose-5-phosphate 731702 315 77982 C00117 ribose 553606 307 5779 C00121 ribitol 575953 319 827 C00474 pyrophosphate 327474 110 1023 C00013 pyrazine 2,5-dihydroxy NIST 396061 241 15532987 putrescine 588836 174 1045 C00134 propane-1,3-diol NIST 214259 177 10442 C02457 proline 364232 142 145742 C00148 p-hydroquinone 422925 239 785 C00530 phosphoric acid 344674 314 1004 C00009 phosphogluconic acid 847355 299 91493 C00345 phosphoethanolamine 604454 100 1015 C00346 phenylalanine 537760 218 6140 C00079 pelargonic acid 399114 117 8158 C01601 pantothenic acid 691214 103 6613 C00864 palmitic acid 713542 313 985 C00249 oxoproline 486399 156 7405 C01879 ornithine 594392 174 6262 C00077 oleic acid 778858 339 445639 C00712 octadecanol 755073 327 8221 D01924 N-methylalanine 286258 130 5288725 C02721 N-acetyl-D-mannosamine 723859 202 65150 C00645 N-acetylaspartic acid 547636 158 65065 C01042 myristic acid 634543 285 11005 C06424 monopalmitin-1-glyceride 901207 371 14900 methylhexadecanoic acid 750645 117 10465 methionine 483568 176 6137 C00073 methanolphosphate 290163 241 13130 mannose-6-phosphate NIST 813200 387 65127 C00275 mannose 645005 205 18950 C00159 mannitol 665209 103 6251 C00392 malic acid 461034 233 222656 C00149 lysine 662967 156 5962 C00047 leucine 346072 158 6106 C00123 lauric acid 547810 117 3893 C02679 lathosterol NIST 1095135 255 65728 C01189 lactic acid 216442 191 612 C00186 isothreonic acid 489846 292 151152 isoleucine 356931 158 6306 C00407 inositol-4-monophosphate 845491 318 440043 C03546 inositol myo- 729867 305 892 C00137 inosine 897806 217 6021 C00294 idonic acid NIST 698217 333 193325 hydroxylamine 255769 146 787 C00192 homoserine 444244 218 12647 C00263 hexuronic acid 680828 333 19770757 glycolic acid 227487 177 757 C00160 glycine 364262 174 750 C00037 glycerol-beta-phosphate 571748 243 2526 C02979 glycerol-alpha-phosphate 591357 299 754 C00093 glutathione 761040 213 124886 C00051 glutamine 600028 156 5961 C00064 glutamic acid 527101 246 33032 C00025 glucose-6-phosphate 806065 387 5958 C00092 glucose 650726 160 5793 C00031 gluconic acid lactone 655155 217 7027 C00198 gluconic acid 693140 333 10690 C00257 galactose-6-phosphate 817783 387 99058 C00446 fumaric acid 390853 245 444972 C00122 fructose-6-phosphate 805246 315 69507 C00085 fructose 640798 307 5984 C00095 erythritol 471274 205 222285 C00503 elaidic acid 780799 339 5282749 C01712 dodecanol 508488 243 8193 C02277 dodecane 247379 98 8182 C08374 dehydroabietic acid 850402 239 94391 C12078 cytidine-5-monophosphate NIST 975265 169 6131 C00055 cysteine 501345 220 594 C00097 creatinine 502434 115 588 C00791 citramalic acid 457737 247 1081 C00815 cholesterol 1079924 129 5997 C00187 capric acid 451122 117 2969 C01571 butylamine NIST 240203 174 8007 beta-sitosterol 1123681 129 222284 C01753 beta-alanine 435375 248 239 C00099 benzoic acid 338043 179 243 C00180 behenic acid 919675 117 8215 C08281 aspartic acid 480543 232 5960 C00049 asparagine 476542 100 236 C00152 arachidic acid 856486 117 10467 C06425 alpha ketoglutaric acid 507734 198 51 C00026 alanine 246015 116 5950 C00041 adenosine 917818 236 60961 C00212 adenine 646247 264 190 C00147 6-deoxyglucitol NIST 595333 117 151266 5-deoxy-5-methylthioadenosine 967673 236 439176 C00170 3-phosphoglycerate 611619 299 724 C00197 3-aminoisobutyric acid 452732 248 64956 C05145 2-ketoisocaproic acid 310629 200 70 C00233 2-hydroxyglutaric acid 506359 129 43 C02630 2-aminoadipic acid 572700 260 469 C00956 1-monostearin 956148 399 24699 D01947 1,2,4-benzenetriol 524257 239 10787 C02814 METABOLITES_END #END