#METABOLOMICS WORKBENCH michaelsa93_20180503_090817_mwtab.txt DATATRACK_ID:1396 STUDY_ID:ST000968 ANALYSIS_ID:AN001582 PROJECT_ID:PR000664 VERSION 1 CREATED_ON May 18, 2018, 11:31 am #PROJECT PR:PROJECT_TITLE Impact of thiamine metabolites and spent medium from Chlorella sorokiniana on PR:PROJECT_TITLE metabolism in the green algae Auxenochlorella prototheciodes PR:PROJECT_SUMMARY The purpose of this study is to determine how thiamine metabolites impact PR:PROJECT_SUMMARY central metabolism in Auxenochlorella protothecoides when grown in the presence PR:PROJECT_SUMMARY of glucose. We hypothesize that thiamine metabolites alleviate bottlenecks in PR:PROJECT_SUMMARY the TCA cycle and gluconeogensis, thus allowing for greater starch production PR:PROJECT_SUMMARY when they are present. Cells were grown in bioreactors: 3 control cultures with PR:PROJECT_SUMMARY no thiamine metabolites, 3 cultures received thiamine, 3 recieved HMP, and 3 PR:PROJECT_SUMMARY were grown on residual medium from another algae species - Chlorella PR:PROJECT_SUMMARY sorokiniana. We suspect that this residual medium also contains thiamine PR:PROJECT_SUMMARY metabolites. Samples were taken daily from each of these 12 cultures over a 5 PR:PROJECT_SUMMARY day time course so that we can observe build-up of metabolites over time. PR:INSTITUTE Auburn University PR:DEPARTMENT College of Engineering PR:LABORATORY Bioprocess Engineering PR:LAST_NAME Higgins PR:FIRST_NAME Brendan PR:ADDRESS 203 Corley Building Auburn, Alabama 36849 PR:EMAIL bth0023@auburn.edu PR:PHONE (334) 844-3532 #STUDY ST:STUDY_TITLE Impact of thiamine metabolites and spent medium from Chlorella sorokiniana on ST:STUDY_TITLE metabolism in the green algae Auxenochlorella prototheciodes (part I) ST:STUDY_SUMMARY The purpose of this study is to determine how thiamine metabolites impact ST:STUDY_SUMMARY central metabolism in Auxenochlorella protothecoides when grown in the presence ST:STUDY_SUMMARY of glucose. We hypothesize that thiamine metabolites alleviate bottlenecks in ST:STUDY_SUMMARY the TCA cycle and gluconeogensis, thus allowing for greater starch production ST:STUDY_SUMMARY when they are present. Cells were grown in bioreactors: 3 control cultures with ST:STUDY_SUMMARY no thiamine metabolites, 3 cultures received thiamine, 3 recieved HMP, and 3 ST:STUDY_SUMMARY were grown on residual medium from another algae species - Chlorella ST:STUDY_SUMMARY sorokiniana. We suspect that this residual medium also contains thiamine ST:STUDY_SUMMARY metabolites. Samples were taken daily from each of these 12 cultures over a 5 ST:STUDY_SUMMARY day time course so that we can observe build-up of metabolites over time. 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 Cultured cells SU:SUBJECT_SPECIES Auxenochlorella protothecoides SU:TAXONOMY_ID 3075 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS D1 #1 Co Exp 2_001 161108aOEsa16_1 Treatment:1 - Control Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 1 SUBJECT_SAMPLE_FACTORS D1 #2 Co Exp 2_002 161108aOEsa45_1 Treatment:1 - Control Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 1 SUBJECT_SAMPLE_FACTORS D1 #3 Co Exp 2_003 161108aOEsa46_1 Treatment:1 - Control Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 1 SUBJECT_SAMPLE_FACTORS D2 #1 Co Exp 2_013 161109aOEsa06_1 Treatment:1 - Control Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 2 SUBJECT_SAMPLE_FACTORS D2 #2 Co Exp 2_014 161109aOEsa01_1 Treatment:1 - Control Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 2 SUBJECT_SAMPLE_FACTORS D2 #3 Co Exp 2_015 161108aOEsa03_1 Treatment:1 - Control Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 2 SUBJECT_SAMPLE_FACTORS D3 #1 Co Exp 2_025 161108aOEsa48_1 Treatment:1 - Control Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 3 SUBJECT_SAMPLE_FACTORS D3 #2 Co Exp 2_026 161109aOEsa11_1 Treatment:1 - Control Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 3 SUBJECT_SAMPLE_FACTORS D3 #3 Co Exp 2_027 161108aOEsa31_1 Treatment:1 - Control Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 3 SUBJECT_SAMPLE_FACTORS D4 #1 Co Exp 2_037 161109aOEsa08_1 Treatment:1 - Control Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 4 SUBJECT_SAMPLE_FACTORS D4 #2 Co Exp 2_038 161108aOEsa11_1 Treatment:1 - Control Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 4 SUBJECT_SAMPLE_FACTORS D4 #3 Co Exp 2_039 161108aOEsa27_1 Treatment:1 - Control Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 4 SUBJECT_SAMPLE_FACTORS D5 #1 Co Exp 2_049 161108aOEsa21_1 Treatment:1 - Control Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 5 SUBJECT_SAMPLE_FACTORS D5 #2 Co Exp 2_050 161108aOEsa09_1 Treatment:1 - Control Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 5 SUBJECT_SAMPLE_FACTORS D5 #3 Co Exp 2_051 161109aOEsa16_1 Treatment:1 - Control Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 5 SUBJECT_SAMPLE_FACTORS D6 #1 Co Exp 2_061 161108aOEsa37_1 Treatment:1 - Control Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 6 SUBJECT_SAMPLE_FACTORS D6 #2 Co Exp 2_062 161108aOEsa40_1 Treatment:1 - Control Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 6 SUBJECT_SAMPLE_FACTORS D6 #3 Co Exp 2_063 161108aOEsa33_1 Treatment:1 - Control Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 6 SUBJECT_SAMPLE_FACTORS D1 #4 Co Exp 2_004 161109aOEsa03_1 Treatment:2 - Thiamine Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 1 SUBJECT_SAMPLE_FACTORS D1 #5 Co Exp 2_005 161108aOEsa22_1 Treatment:2 - Thiamine Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 1 SUBJECT_SAMPLE_FACTORS D1 #6 Co Exp 2_006 161108aOEsa14_1 Treatment:2 - Thiamine Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 1 SUBJECT_SAMPLE_FACTORS D2 #4 Co Exp 2_016 161108aOEsa08_1 Treatment:2 - Thiamine Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 2 SUBJECT_SAMPLE_FACTORS D2 #5 Co Exp 2_017 161108aOEsa25_1 Treatment:2 - Thiamine Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 2 SUBJECT_SAMPLE_FACTORS D2 #6 Co Exp 2_018 161108aOEsa02_1 Treatment:2 - Thiamine Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 2 SUBJECT_SAMPLE_FACTORS D3 #4 Co Exp 2_028 161109aOEsa21_1 Treatment:2 - Thiamine Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 3 SUBJECT_SAMPLE_FACTORS D3 #5 Co Exp 2_029 161109aOEsa04_1 Treatment:2 - Thiamine Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 3 SUBJECT_SAMPLE_FACTORS D3 #6 Co Exp 2_030 161108aOEsa24_1 Treatment:2 - Thiamine Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 3 SUBJECT_SAMPLE_FACTORS D4 #4 Co Exp 2_040 161108aOEsa28_2 Treatment:2 - Thiamine Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 4 SUBJECT_SAMPLE_FACTORS D4 #5 Co Exp 2_041 161108aOEsa29_2 Treatment:2 - Thiamine Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 4 SUBJECT_SAMPLE_FACTORS D4 #6 Co Exp 2_042 161108aOEsa30_2 Treatment:2 - Thiamine Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 4 SUBJECT_SAMPLE_FACTORS D5 #4 Co Exp 2_052 161109aOEsa05_1 Treatment:2 - Thiamine Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 5 SUBJECT_SAMPLE_FACTORS D5 #5 Co Exp 2_053 161108aOEsa42_1 Treatment:2 - Thiamine Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 5 SUBJECT_SAMPLE_FACTORS D5 #6 Co Exp 2_054 161108aOEsa23_1 Treatment:2 - Thiamine Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 5 SUBJECT_SAMPLE_FACTORS D6 #4 Co Exp 2_064 161108aOEsa35_1 Treatment:2 - Thiamine Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 6 SUBJECT_SAMPLE_FACTORS D6 #5 Co Exp 2_065 161109aOEsa14_1 Treatment:2 - Thiamine Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 6 SUBJECT_SAMPLE_FACTORS D6 #6 Co Exp 2_066 161108aOEsa13_1 Treatment:2 - Thiamine Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 6 SUBJECT_SAMPLE_FACTORS D1 #7 Co Exp 2_007 161108aOEsa12_1 Treatment:3 - HMP Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 1 SUBJECT_SAMPLE_FACTORS D1 #8 Co Exp 2_008 161109aOEsa19_1 Treatment:3 - HMP Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 1 SUBJECT_SAMPLE_FACTORS D1 #9 Co Exp 2_009 161109aOEsa18_1 Treatment:3 - HMP Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 1 SUBJECT_SAMPLE_FACTORS D2 #7 Co Exp 2_019 161108aOEsa47_1 Treatment:3 - HMP Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 2 SUBJECT_SAMPLE_FACTORS D2 #8 Co Exp 2_020 161108aOEsa10_1 Treatment:3 - HMP Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 2 SUBJECT_SAMPLE_FACTORS D2 #9 Co Exp 2_021 161108aOEsa06_1 Treatment:3 - HMP Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 2 SUBJECT_SAMPLE_FACTORS D3 #7 Co Exp 2_031 161108aOEsa15_1 Treatment:3 - HMP Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 3 SUBJECT_SAMPLE_FACTORS D3 #8 Co Exp 2_032 161109aOEsa13_1 Treatment:3 - HMP Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 3 SUBJECT_SAMPLE_FACTORS D3 #9 Co Exp 2_033 161108aOEsa34_1 Treatment:3 - HMP Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 3 SUBJECT_SAMPLE_FACTORS D4 #7 Co Exp 2_043 161108aOEsa19_1 Treatment:3 - HMP Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 4 SUBJECT_SAMPLE_FACTORS D4 #8 Co Exp 2_044 161108aOEsa17_1 Treatment:3 - HMP Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 4 SUBJECT_SAMPLE_FACTORS D4 #9 Co Exp 2_045 161108aOEsa18_1 Treatment:3 - HMP Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 4 SUBJECT_SAMPLE_FACTORS D5 #7 Co Exp 2_055 161109aOEsa09_1 Treatment:3 - HMP Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 5 SUBJECT_SAMPLE_FACTORS D5 #8 Co Exp 2_056 161109aOEsa22_1 Treatment:3 - HMP Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 5 SUBJECT_SAMPLE_FACTORS D5 #9 Co Exp 2_057 161108aOEsa04_1 Treatment:3 - HMP Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 5 SUBJECT_SAMPLE_FACTORS D6 #7 Co Exp 2_067 161108aOEsa44_1 Treatment:3 - HMP Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 6 SUBJECT_SAMPLE_FACTORS D6 #8 Co Exp 2_068 161109aOEsa15_1 Treatment:3 - HMP Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 6 SUBJECT_SAMPLE_FACTORS D6 #9 Co Exp 2_069 161109aOEsa07_1 Treatment:3 - HMP Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 6 SUBJECT_SAMPLE_FACTORS D1 #10 Co Exp 2_010 161108aOEsa43_1 Treatment:4 - Residual Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 1 SUBJECT_SAMPLE_FACTORS D1 #11 Co Exp 2_011 161109aOEsa17_1 Treatment:4 - Residual Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 1 SUBJECT_SAMPLE_FACTORS D1 #12 Co Exp 2_012 161108aOEsa41_1 Treatment:4 - Residual Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 1 SUBJECT_SAMPLE_FACTORS D2 #10 Co Exp 2_022 161108aOEsa32_1 Treatment:4 - Residual Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 2 SUBJECT_SAMPLE_FACTORS D2 #11 Co Exp 2_023 161108aOEsa49_1 Treatment:4 - Residual Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 2 SUBJECT_SAMPLE_FACTORS D2 #12 Co Exp 2_024 161108aOEsa39_1 Treatment:4 - Residual Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 2 SUBJECT_SAMPLE_FACTORS D3 #10 Co Exp 2_034 161109aOEsa10_1 Treatment:4 - Residual Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 3 SUBJECT_SAMPLE_FACTORS D3 #11 Co Exp 2_035 161109aOEsa20_1 Treatment:4 - Residual Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 3 SUBJECT_SAMPLE_FACTORS D3 #12 Co Exp 2_036 161108aOEsa01_1 Treatment:4 - Residual Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 3 SUBJECT_SAMPLE_FACTORS D4 #10 Co Exp 2_046 161108aOEsa26_1 Treatment:4 - Residual Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 4 SUBJECT_SAMPLE_FACTORS D4 #11 Co Exp 2_047 161108aOEsa20_1 Treatment:4 - Residual Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 4 SUBJECT_SAMPLE_FACTORS D4 #12 Co Exp 2_048 161108aOEsa38_1 Treatment:4 - Residual Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 4 SUBJECT_SAMPLE_FACTORS D5 #10 Co Exp 2_058 161108aOEsa05_1 Treatment:4 - Residual Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 5 SUBJECT_SAMPLE_FACTORS D5 #11 Co Exp 2_059 161108aOEsa36_1 Treatment:4 - Residual Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 5 SUBJECT_SAMPLE_FACTORS D5 #12 Co Exp 2_060 161109aOEsa12_1 Treatment:4 - Residual Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 5 SUBJECT_SAMPLE_FACTORS D6 #10 Co Exp 2_070 161109aOEsa02_1 Treatment:4 - Residual Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 6 SUBJECT_SAMPLE_FACTORS D6 #11 Co Exp 2_071 161108aOEsa07_1 Treatment:4 - Residual Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 6 SUBJECT_SAMPLE_FACTORS D6 #12 Co Exp 2_072 161108aOEsa50_1 Treatment:4 - Residual Organ=cell; Species=Auxenochlorella protothecoides; Day Collected=Day 6 #COLLECTION CO:COLLECTION_SUMMARY 1 ml algae cell culture was collected, 1 ml 70% MeOH (30% dH2O) at -80 C was CO:COLLECTION_SUMMARY added to the algae sample. Tubes were spun at 12,000 rcf to pellet for 2 min at CO:COLLECTION_SUMMARY 0 C. Supernatant was decanted and pellets stored at -80 before freeze drying at CO:COLLECTION_SUMMARY -45 C. Freeze dried samples were stored at -20 C until submission for CO:COLLECTION_SUMMARY extraction. CO:COLLECTION_PROTOCOL_FILENAME StudyDesignBrendanHiggins782016.pdf CO:SAMPLE_TYPE Cultured cells CO:VOLUMEORAMOUNT_COLLECTED 0.15-1 mg CO:STORAGE_CONDITIONS -20℃ #TREATMENT TR:TREATMENT_SUMMARY 3 control cultures recieved no thiamine metabolites, 3 cultures received TR:TREATMENT_SUMMARY thiamine, 3 recieved HMP, and 3 were grown on residual medium from another algae TR:TREATMENT_SUMMARY species - Chlorella sorokiniana. Samples were taken daily from each of these 12 TR:TREATMENT_SUMMARY cultures over a 5 day time course so that we can observe build-up of metabolites TR:TREATMENT_SUMMARY over time. TR:TREATMENT_PROTOCOL_FILENAME StudyDesignBrendanHiggins782016.pdf #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 1. Check the pH of methanol (pH 7) 2. Make the extraction solution by mixing SP:SAMPLEPREP_SUMMARY methanol, chloroform, and water in proportions of 10 : 3 : 1 3. Rinse the SP:SAMPLEPREP_SUMMARY extraction solution for 5 min with nitrogen, making sure that the nitrogen line SP:SAMPLEPREP_SUMMARY was flushed out of air before using it for degassing the extraction solvent SP:SAMPLEPREP_SUMMARY solution. 4. Add one metal ball to each Eppendorf tube, close, and place in SP:SAMPLEPREP_SUMMARY liquid nitrogen. 5. Take the Eppendorf tubes from the liquid nitrogen and place SP:SAMPLEPREP_SUMMARY into the tube-holder of the grinder being careful to compensate for weight, SP:SAMPLEPREP_SUMMARY maintaining equilibrium. 6. Shake for 30s at a frequency of 25 s-1 and check SP:SAMPLEPREP_SUMMARY that the leaves have been ground into a fine powder. Repeat if necessary, SP:SAMPLEPREP_SUMMARY submerging in liquid nitrogen first. 7. After grinding add 500μL of pre-chilled SP:SAMPLEPREP_SUMMARY extraction solution to each tube one by one to prevent even partial thawing of SP:SAMPLEPREP_SUMMARY the sample. Store all samples on ice while finishing this step. 8. Vortex the SP:SAMPLEPREP_SUMMARY sample for 20s. 9. Centrifuge for 3min at 14,000 rcf using the centrifuge SP:SAMPLEPREP_SUMMARY Eppendorf 5415 D. 10. Remove the whole supernatant into a clean Eppendorf tube. SP:SAMPLEPREP_SUMMARY 11. Add 800μL of extraction solvent back into the tube with the pellet and SP:SAMPLEPREP_SUMMARY metal ball. 12. Vortex the sample again for 20s. 13. Centrifuge for 3min at SP:SAMPLEPREP_SUMMARY 14,000 rcf using the centrifuge Eppendorf 5415 D. 14. Remove the whole SP:SAMPLEPREP_SUMMARY supernatant and combine with the previous supernatant. 15. Dry in the Labconco SP:SAMPLEPREP_SUMMARY Centrivap cold trap concentrator to complete dryness and submit for SP:SAMPLEPREP_SUMMARY derivitization. SP:SAMPLEPREP_PROTOCOL_FILENAME SOP Extraction of Plant Samples--Chlamydomonas.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Leco Pegasus III GC CH:COLUMN_NAME Restek Rtx-5Sil MS (30 x 0.25mm, 0.25um) CH:COLUMN_NAME 0.25 μm film made of 95% dimethyl/5%diphenylpolysiloxane) CH:FLOW_RATE 1 ml/min CH:COLUMN_TEMPERATURE 50 - 330°C CH:METHODS_FILENAME Data_Dictionary_Fiehn_laboratory_GCTOF_MS_primary_metabolism_10-15-2013_general.pdf CH:COLUMN_PRESSURE 7.7 PSI (initial condition) CH:INJECTION_TEMPERATURE 50°C ramped to 250°C by 12°C/s CH:SAMPLE_INJECTION 0.5µl 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 230°C CH:WASHING_BUFFER Ethyl Acetate CH:SAMPLE_LOOP_SIZE 30 m length x 0.25 mm internal diameter CH:CHROMATOGRAPHY_COMMENTS Excel generated #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Leco Pegasus III GC TOF MS:INSTRUMENT_TYPE GC-TOF MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:ION_SOURCE_TEMPERATURE 250°C MS:IONIZATION_ENERGY 70eV MS:MASS_ACCURACY Nominal MS:SOURCE_TEMPERATURE 250°C MS:SCAN_RANGE_MOVERZ 85-500 MS:SCANNING_CYCLE 17 Hz MS:SCANNING_RANGE 80-500 Da MS:SKIMMER_VOLTAGE 1850 V MS:MS_RESULTS_FILE ST000968_AN001582_Results.txt UNITS:Counts #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Counts MS_METABOLITE_DATA_START Samples 161108aOEsa16_1 161108aOEsa45_1 161108aOEsa46_1 161109aOEsa06_1 161109aOEsa01_1 161108aOEsa03_1 161108aOEsa48_1 161109aOEsa11_1 161108aOEsa31_1 161109aOEsa08_1 161108aOEsa11_1 161108aOEsa27_1 161108aOEsa21_1 161108aOEsa09_1 161109aOEsa16_1 161108aOEsa37_1 161108aOEsa40_1 161108aOEsa33_1 161109aOEsa03_1 161108aOEsa22_1 161108aOEsa14_1 161108aOEsa08_1 161108aOEsa25_1 161108aOEsa02_1 161109aOEsa21_1 161109aOEsa04_1 161108aOEsa24_1 161108aOEsa28_2 161108aOEsa29_2 161108aOEsa30_2 161109aOEsa05_1 161108aOEsa42_1 161108aOEsa23_1 161108aOEsa35_1 161109aOEsa14_1 161108aOEsa13_1 161108aOEsa12_1 161109aOEsa19_1 161109aOEsa18_1 161108aOEsa47_1 161108aOEsa10_1 161108aOEsa06_1 161108aOEsa15_1 161109aOEsa13_1 161108aOEsa34_1 161108aOEsa19_1 161108aOEsa17_1 161108aOEsa18_1 161109aOEsa09_1 161109aOEsa22_1 161108aOEsa04_1 161108aOEsa44_1 161109aOEsa15_1 161109aOEsa07_1 161108aOEsa43_1 161109aOEsa17_1 161108aOEsa41_1 161108aOEsa32_1 161108aOEsa49_1 161108aOEsa39_1 161109aOEsa10_1 161109aOEsa20_1 161108aOEsa01_1 161108aOEsa26_1 161108aOEsa20_1 161108aOEsa38_1 161108aOEsa05_1 161108aOEsa36_1 161109aOEsa12_1 161109aOEsa02_1 161108aOEsa07_1 161108aOEsa50_1 Factors Treatment:1 - Control Treatment:1 - Control Treatment:1 - Control Treatment:1 - Control Treatment:1 - Control Treatment:1 - Control Treatment:1 - Control Treatment:1 - Control Treatment:1 - Control Treatment:1 - Control Treatment:1 - Control Treatment:1 - Control Treatment:1 - Control Treatment:1 - Control Treatment:1 - Control Treatment:1 - Control Treatment:1 - Control Treatment:1 - Control Treatment:2 - Thiamine Treatment:2 - Thiamine Treatment:2 - Thiamine Treatment:2 - Thiamine Treatment:2 - Thiamine Treatment:2 - Thiamine Treatment:2 - Thiamine Treatment:2 - Thiamine Treatment:2 - Thiamine Treatment:2 - Thiamine Treatment:2 - Thiamine Treatment:2 - Thiamine Treatment:2 - Thiamine Treatment:2 - Thiamine Treatment:2 - Thiamine Treatment:2 - Thiamine Treatment:2 - Thiamine Treatment:2 - Thiamine Treatment:3 - HMP Treatment:3 - HMP Treatment:3 - HMP Treatment:3 - HMP Treatment:3 - HMP Treatment:3 - HMP Treatment:3 - HMP Treatment:3 - HMP Treatment:3 - HMP Treatment:3 - HMP Treatment:3 - HMP Treatment:3 - HMP Treatment:3 - HMP Treatment:3 - HMP Treatment:3 - HMP Treatment:3 - HMP Treatment:3 - HMP Treatment:3 - HMP Treatment:4 - Residual Treatment:4 - Residual Treatment:4 - Residual Treatment:4 - Residual Treatment:4 - Residual Treatment:4 - Residual Treatment:4 - Residual Treatment:4 - Residual Treatment:4 - Residual Treatment:4 - Residual Treatment:4 - Residual Treatment:4 - Residual Treatment:4 - Residual Treatment:4 - Residual Treatment:4 - Residual Treatment:4 - Residual Treatment:4 - Residual Treatment:4 - Residual zymosterol 1432 1398 2055 1606 1611 1799 2313 295 1904 2541 2651 2161 3448 2810 498 4149 2714 2271 1536 1447 1639 2035 2057 2107 335 1419 3448 5829 4876 5332 5431 5496 5340 9626 323 11183 1560 284 471 1635 1870 2177 3572 433 3349 5342 4577 5738 8702 312 8270 11721 567 11275 1684 301 1881 2161 1917 1886 2169 375 2337 2911 3580 1138 3218 2848 312 3725 3825 2965 xylose 70 102 70 86 103 108 159 624 72 104 83 92 75 115 408 109 80 196 72 128 118 60 86 100 121 95 108 275 266 191 217 557 326 437 109 737 146 764 375 80 91 82 137 465 146 224 224 217 478 378 471 501 309 299 254 106 254 249 261 262 330 136 321 390 404 345 767 537 1010 356 452 362 xylitol 230 170 174 248 177 285 488 712 395 400 456 366 514 386 378 275 276 185 159 211 291 181 229 123 107 495 252 634 314 387 734 514 669 909 100 921 167 709 530 217 164 314 439 796 360 493 497 381 683 335 637 678 341 960 2535 167 2062 1216 1424 1616 1768 176 1263 1618 1195 1388 1923 2172 277 1207 2205 1095 valine 12529 17311 27220 13846 9700 11446 25390 45760 21269 24557 22030 29854 18798 12629 15800 9869 10747 15649 21431 22101 20872 8338 9354 10693 3457 12902 11025 38964 46064 38646 115956 110675 93629 67995 3441 61279 20524 18853 16080 12645 11668 13341 10717 28457 12061 60591 37767 41450 94476 15281 44818 60472 20849 97727 10948 5904 24717 13370 17019 13653 79992 4616 80204 62226 31956 47138 69918 87452 6786 61478 48590 59725 uridine-5'-monophosphate 102 145 135 246 170 187 194 8197 220 267 1262 180 279 215 10420 203 90 84 194 92 177 297 186 197 463 214 268 419 418 405 609 588 648 4867 337 4510 124 10880 8839 105 168 226 233 16565 159 405 230 317 548 7643 902 542 12429 630 214 163 168 290 201 136 324 1946 229 202 281 210 264 188 12059 331 209 218 uridine 134 103 124 161 148 129 99 222 100 160 166 139 103 137 706 96 92 76 123 90 138 90 164 112 199 122 120 258 270 162 525 356 241 112 125 591 99 1870 1090 108 90 111 129 3762 99 392 351 385 278 1043 728 229 932 540 205 112 271 184 139 166 271 259 152 423 163 229 435 303 214 418 341 261 urea 6455 1906 1935 1953 4392 4996 35558 19493 1878 2154 305 178 6123 5371 12651 262 3602 1878 5824 6619 5756 2487 234 4523 3020 4985 4228 4900 2197 2368 9056 7325 7450 7727 5401 5257 5220 5963 13356 4288 7344 161 4287 22659 385 10758 4126 2647 5554 11478 4461 1531 15194 1844 14047 8386 8492 8070 12288 10483 8676 5447 8788 6391 5113 5401 5630 13439 11647 8146 8453 9070 uracil 752 316 253 364 379 327 346 7062 195 535 357 202 181 290 9878 275 325 302 521 288 549 408 214 290 4408 362 272 399 269 311 373 491 343 1396 1651 1623 553 8589 9692 246 300 314 533 13732 825 437 418 556 623 9517 605 1800 9641 464 440 4410 396 381 296 439 610 3854 525 323 541 483 1035 496 7301 900 1095 695 UDP-N-acetylglucosamine 276 206 216 205 264 258 136 46019 253 228 278 188 232 270 60122 223 219 368 156 417 241 205 224 169 1673 224 284 227 240 255 250 266 441 279 1430 234 236 194370 42515 184 184 246 216 148769 228 221 247 203 242 16251 334 126 14931 240 305 1270 276 273 244 222 259 2044 297 421 281 301 439 615 81128 310 408 413 UDP-glucuronic acid 1155 1279 1263 1052 1199 1175 1091 23585 1278 1190 1149 503 1477 928 8348 963 1063 1116 1543 1336 528 890 1358 1186 1490 1945 1833 1344 5397 4609 14283 10595 9927 13547 820 8584 1026 57878 23970 1127 1286 1344 1798 42956 1637 4149 4612 3753 9082 20121 7119 11410 12458 17704 837 1178 615 1336 1608 1178 1991 2070 2117 3075 2882 3236 4207 1651 4002 3441 3297 4112 tyrosine 4804 6819 7404 5295 4421 5813 6014 35679 3519 4381 6405 5576 5039 6285 22412 1914 3278 3229 7671 8127 9386 3824 3686 5524 5073 3661 4563 8309 10117 8416 19474 16561 15480 19778 5470 17481 7517 42363 36534 4312 5146 5913 4073 62000 8720 11097 9906 9343 12718 19423 14538 13726 30662 22640 23505 14479 23783 2650 2559 2484 2386 8294 2678 6017 4628 3457 10409 14215 19834 17229 21902 12822 tryptophan 3717 4214 5475 5899 5954 6810 4814 12539 3047 2437 3974 3045 2844 2958 9065 1296 1588 1722 5022 5752 3614 3556 3835 5382 1274 2438 3763 1148 940 1109 3129 3044 1789 12056 1809 13005 5389 14028 12204 4529 5908 6517 3128 18982 4304 2222 1926 2280 2627 7167 2382 7705 10533 12206 7375 3724 7507 1163 988 1063 1348 2562 1243 2516 1509 733 4526 7179 6431 8510 13468 8252 trehalose-6-phosphate 240 119 116 109 163 132 133 186 69 118 139 133 118 178 107 204 177 159 177 185 120 136 146 221 144 134 104 2697 2651 1630 5259 2074 6223 2177 116 2492 173 162 80 116 237 125 197 113 149 1231 1468 550 1991 149 1381 3138 132 4130 143 94 43 127 136 97 112 177 78 161 125 126 213 294 87 193 176 118 trehalose 426 572 343 749 238 787 964 3160 863 916 976 1541 742 997 1620 387 659 824 345 525 553 800 822 649 471 2992 1891 8043 8344 5947 13542 10677 11872 14115 1039 1419 552 641 1196 327 498 825 1976 2677 1358 8016 6671 5123 9021 1178 9322 10377 1629 7535 612 1324 432 1000 902 483 2561 610 1991 4395 3296 3661 4875 3994 1699 2130 989 2545 trans-4-hydroxyproline 1561 1863 2031 1257 1482 2189 1735 22409 1641 4254 1371 1402 1146 984 17000 835 2256 1183 1683 1891 2198 1682 2471 2548 6443 4221 1683 16732 21556 8081 5744 5284 5108 21478 3475 16844 2318 24804 22084 1971 2488 2214 1740 39264 1256 4199 3024 2711 11094 25610 4488 16421 21658 21569 1656 8397 2573 1870 2202 2139 9570 5128 2162 2433 2441 13480 2696 3415 8865 14316 11940 16709 tocopherol alpha- 1453 1327 1447 878 1108 1415 690 263 1303 943 1924 1082 1643 1853 276 1272 1837 727 1074 1477 1709 1207 1503 1853 185 2253 2461 4223 5375 4715 4893 5103 2595 12985 188 6847 1497 221 352 453 1237 763 2325 227 1601 5155 4665 3965 7419 257 7725 11616 122 8583 1187 298 1171 1101 1315 1738 2041 243 2591 1305 2948 3062 5007 3938 207 5433 5142 2926 threonine 24838 27576 34342 14538 12195 15584 10897 26219 8683 8358 7221 9715 6363 5936 17486 2660 4791 6159 29783 33126 29048 8282 8507 6948 1668 4514 6016 19988 27109 23480 44446 35125 35006 28549 5081 26749 30561 28019 21163 10957 11655 10613 10479 22412 9159 28281 19473 14846 40235 14874 40249 26458 19539 51355 30719 4734 31180 8518 9204 7798 19953 7037 16550 23830 26079 25717 45615 44341 12550 41216 45092 37072 threonic acid 1257 979 1693 335 693 848 1023 313 1026 1337 207 2312 974 1268 116 929 1362 1659 1616 1375 1129 738 850 412 69 5998 4051 101528 103111 75398 194314 167699 208026 156866 117 173815 1245 272 120 1058 1453 1313 4453 217 3910 63821 59981 46950 187420 157 192763 139949 139 163829 3481 180 3457 4057 2752 3888 10128 69 9509 23123 28063 25866 32081 35069 140 28027 26055 21620 sucrose 54224 39353 57400 196433 195096 220070 360021 989 367958 534140 569605 631452 484311 435200 1682 177688 222068 289003 55697 68679 59663 457490 408289 372082 627 956342 801796 894837 1012209 398372 3496351 432485 1195682 2637750 11533 4089463 56406 2122 900 315203 423255 389729 926164 1891 782722 1065086 754828 763262 921376 146 3498733 1055521 599 948425 73423 273 76342 568958 642129 567363 1013264 542 910842 998663 925555 950 922076 1009420 262 493338 943736 1030860 succinic acid 578 693 488 1130 1042 791 2544 12905 2198 3400 2527 3761 4380 4504 8914 1755 3205 3392 708 681 463 506 1869 521 754 5840 4339 28800 23837 22677 40132 37197 37269 37546 1053 32343 416 14460 13861 1070 1294 1100 4362 23818 3842 17140 15891 17567 36456 5306 35538 21447 8496 40748 1545 1853 1941 3471 3446 4285 8086 1149 6311 15264 12056 14942 25509 25691 5423 23792 21554 16303 stearic acid 184779 138131 135274 114875 101750 103883 101652 339340 113839 102060 111773 148915 105259 107637 193821 101314 98334 94272 128640 121433 110732 108058 90772 123467 126055 119240 122057 88176 99669 100162 105951 130566 89186 101708 206706 72369 104248 227424 223834 98744 116481 102135 97730 148745 89743 118411 98982 98709 91734 200334 79923 84420 183270 102240 100566 168965 137601 122674 118608 103987 102455 135815 104935 101963 82372 90190 105412 100738 143289 102828 71948 111280 spermidine 16911 15213 18787 21016 15423 18941 13836 10420 9698 15969 10769 15340 9491 8711 16579 3891 4450 5338 15147 23948 22248 18790 21295 16530 2871 38519 39690 29068 18763 11996 23389 68279 9224 74238 3187 40760 20199 12499 11963 6368 24082 17815 15970 13142 768 42400 53711 24962 83636 19635 43492 51277 19666 60094 17352 6698 11054 11897 13264 13123 10493 7520 12501 25774 26420 16960 19231 28441 13783 15049 22584 14440 sorbitol 492 664 503 572 644 661 489 9048 544 771 861 887 689 883 5773 468 566 662 600 652 904 649 552 532 1894 1042 769 2005 2116 1571 2235 2102 2800 3321 4613 3440 507 2141 6259 629 695 493 962 9188 741 1633 1058 1284 2415 2838 1979 2558 7517 3494 30938 10835 24680 15502 12028 23876 23199 8296 14577 20181 17359 20570 18237 23233 3851 18288 20113 10157 serine 16290 18803 22784 17787 17405 20190 30686 78350 30696 36290 29297 36913 22558 10566 61877 10631 12233 16164 24930 24259 19861 8724 9050 9735 8420 32748 19734 155933 186865 175939 177328 207060 171360 95537 10400 68977 20323 102722 66499 11208 7970 10450 24655 103621 28067 158818 154240 116550 204214 41806 186738 72459 36866 128952 22002 17104 19584 26772 26466 28443 57883 14690 46193 73830 90417 79080 108879 135673 55982 148177 179232 155722 ribose-5-phosphate 157 126 81 146 96 177 106 3872 100 99 114 92 162 133 2836 87 120 160 114 188 84 114 156 225 1086 137 117 426 341 307 335 511 229 327 629 277 153 6798 6134 105 147 97 211 10740 130 343 572 274 628 3079 383 242 4577 303 219 666 187 163 177 141 251 1224 237 395 473 380 510 355 2812 239 321 253 ribonic acid 117 130 68 247 285 268 1001 184 815 865 2712 2544 3448 4099 135 2702 4740 3913 61 123 62 101 122 264 110 219 149 377 345 290 341 322 450 379 145 334 126 252 189 240 149 174 182 199 297 285 246 244 304 151 430 215 108 349 178 110 108 271 271 341 1509 108 999 6244 2618 2971 5206 2255 135 4004 1703 2750 ribitol 128 991 131 197 72 124 126 2460 308 276 246 410 349 336 3388 204 191 341 155 212 175 1153 1140 688 432 757 1211 2092 1708 2066 2904 2851 1967 2327 385 281 351 2196 5353 551 882 499 1343 3338 1012 1688 957 1175 2655 3771 1531 2877 3241 2771 692 644 539 1190 1657 1765 1299 640 903 1225 973 1059 984 1259 1982 1325 1229 845 raffinose 477 436 281 555 466 670 736 237 785 1214 206 1557 1526 1205 112 636 734 1418 393 438 446 746 742 701 108 1177 1604 9429 9586 8736 10720 10458 10894 14525 120 8491 383 125 195 552 831 910 1868 136 1626 10243 9485 4164 10253 96 7448 8595 134 8812 425 112 415 1104 1340 1473 2839 114 1384 3898 3499 2651 5842 4439 147 5579 4517 2882 pyruvic acid 778 857 1003 2300 2640 3243 5030 4908 7335 10949 6990 8244 8620 5831 5710 7440 11383 5523 1037 1233 751 1586 1295 1025 1113 2084 3632 2691 1414 1682 5706 3868 3161 15416 1169 16431 1137 10110 7195 1560 1793 1043 2677 8178 1675 1685 2751 1747 6673 2809 2717 16273 5256 12566 1707 1137 2727 1784 2552 2269 7620 1070 5367 12684 5998 13088 27484 29072 3425 47750 42914 13178 pyrrole-2-carboxylic acid 962 986 1055 6643 5155 3198 5470 126 3165 2782 1802 1950 919 1876 245 1009 1346 1565 1249 748 1199 5253 1775 3825 227 12658 3022 21978 19138 16721 23297 24983 7406 7103 138 8528 1114 174 141 4875 4857 4045 7291 253 3752 26050 17888 17916 56637 145 17051 8359 111 17767 1105 233 1014 3704 9420 4912 7740 166 7528 5350 15576 7925 6861 9822 147 20157 13279 22807 pyrophosphate 13801 11747 13322 15254 11319 6139 9233 783549 7725 16678 15589 7694 9143 7679 619081 7665 10446 9172 10439 9222 14871 4153 8646 5352 33913 24518 16044 21165 17869 20679 5084 31537 6919 13487 15529 16160 7646 1403795 959255 8251 12588 10308 9375 1096230 5873 17093 23118 13472 51267 1097150 24180 13659 652385 10047 9574 28909 8683 6650 13274 8287 7725 58396 14527 6139 13969 10395 6117 11156 576059 13149 14725 12886 putrescine 17915 4316 8097 12373 11321 3076 10402 4753 7798 13844 8703 10829 14330 9805 2780 6446 6286 8357 13074 12635 7189 12095 13737 11152 3766 15293 15695 22358 18370 20924 9701 17145 14371 8894 2804 5068 11447 3377 24087 6208 8178 8625 9864 38981 14540 5872 8129 9593 12092 55067 11405 4405 7919 8242 107881 11228 95163 72538 70074 88242 77887 7326 50391 76616 71357 74755 95398 97053 2031 77211 77668 36730 propane-1,3-diol NIST 1958 65926 58145 81176 63138 3874 74944 58215 96563 85373 1446 70967 86296 2040 110136 77085 85031 69624 68317 82936 1788 2588 77980 3400 115886 73144 73243 55487 71780 74793 54420 57457 55234 63281 124347 1619 1714 1701 73481 74196 3030 3064 2156 95663 79692 2262 2602 2098 57546 74281 2948 51121 109513 57820 69730 79678 92332 79045 65891 77875 72692 82294 985 63621 3408 75447 2742 60318 103785 62485 3625 62461 proline 10724 33609 44841 248225 238540 230034 322069 149251 261599 144779 206013 404162 187639 190420 79920 125021 120571 257609 30688 25220 23811 356498 450644 287635 4657 876117 963833 5530773 3510666 1888051 11169043 14238195 15640629 2656069 1522 3588676 25905 84207 88286 360938 390694 305133 436953 134159 779541 6901491 3763710 4996790 14029152 122701 16833288 3734192 61311 7683520 57866 4506 30130 650264 742428 573992 515581 6781 1353545 3547389 1676398 3065367 5386633 7954635 73367 3261280 3557756 7396183 phytol 7851 7652 7974 8426 8532 10676 8552 1622 13161 10128 12581 10432 10730 8759 406 6400 7701 9203 9178 11828 9559 10576 9502 11201 217 16888 14801 54844 42648 31274 33385 34350 51000 200561 237 218463 10114 2882 1425 7702 10522 10452 12483 2511 15397 31876 33884 24120 50189 821 44091 236694 940 111344 9700 216 10279 10308 7865 9909 10958 235 12560 15502 13499 14731 12600 11886 550 15988 15289 9880 phosphoethanolamine 440 1054 1017 641 628 419 804 637 296 931 483 710 343 550 21148 215 337 366 1021 812 1085 526 358 397 974 1147 700 2021 5598 5664 9360 5627 1294 1181 2336 433 549 778 561 423 277 579 809 922 578 5419 5076 3215 9913 870 3722 445 632 4425 913 2869 871 440 670 576 1022 5382 1040 753 1139 500 772 679 19676 2732 1170 1240 phosphoenolpyruvate 185 195 156 168 174 100 244 1092 446 318 264 361 251 442 3228 174 217 259 134 136 101 125 159 133 1208 275 287 2866 1458 1701 2270 3430 2494 985 495 541 198 1166 694 133 221 242 233 4067 163 2321 1948 450 3631 1904 5954 1092 3034 1232 211 682 204 455 269 260 346 697 384 1330 2704 1273 874 1595 4324 1195 1970 1723 phosphate 308359 301124 287001 242733 389700 309467 242803 1759584 301492 327222 339878 325462 427759 509484 1631286 292051 339245 248180 358950 348200 320208 414972 496171 389068 1251880 545100 560544 1019555 875183 994640 427562 742337 517447 264118 1753787 219800 282946 1475053 1671244 310980 267000 293885 462645 1909772 374211 836207 843364 783469 785668 1604607 717961 250779 1722998 236642 945916 1897144 678598 447595 568752 669515 732885 1621369 500702 789785 713431 881966 1040859 987056 1637551 861946 775473 443622 phenylalanine 1761 2033 2072 1046 722 868 1213 23439 957 1069 1137 1360 988 1335 12471 832 757 1031 1949 2037 2108 862 844 1244 2607 2025 1462 4311 5288 3553 7478 7363 5002 9941 2020 10964 1651 24541 17651 951 970 1063 1597 31913 1899 5453 3535 3046 7106 8499 3415 10500 16348 17933 3289 5066 2487 1846 2142 1754 1836 3567 1947 2924 2726 2572 4965 7984 9908 9428 10254 6493 pentitol 114 116 77 105 202 103 125 88 179 245 397 302 362 317 80 151 256 360 141 155 117 165 143 122 132 218 286 599 292 394 695 142 930 1915 120 2142 113 95 93 171 104 113 190 201 178 439 413 411 973 101 741 1472 76 207 739 92 765 742 692 1006 820 145 863 1420 952 447 1335 1752 87 1563 1712 990 pentadecanoic acid 2203 1883 1781 1901 1895 1568 1870 2929 1962 1583 1421 1725 4897 5629 2606 1768 2670 2636 1765 1566 2135 1475 1825 1635 1621 2515 2175 2176 1674 1654 5394 2206 3858 3200 2471 3386 1422 1809 2605 1876 1721 1817 1758 2578 2415 1419 1987 1584 2698 2198 2339 3560 3184 2721 1180 3145 3174 2106 2035 2192 2501 3018 1541 2280 2002 2068 3562 5180 2428 1914 2237 2128 pelargonic acid 17175 22212 21764 25904 26200 17870 20750 7326 14823 21533 17530 7600 20715 16011 10301 17662 18016 17624 3350 20872 19818 13059 15414 20862 14349 16529 13456 26280 27620 18688 19230 23013 19771 21988 15495 20984 21650 12552 19817 22653 22607 25563 17255 14004 14416 4857 20298 16488 27597 11133 21195 12876 11558 17138 30705 13563 29820 18257 18593 19368 20763 12079 14307 20644 12017 20923 10947 28645 10804 15046 12271 14249 palmitic acid 28259 23929 23664 21366 21463 20499 20508 59961 22185 21042 20888 26855 23131 24860 44986 21391 21665 21628 24315 24280 21472 19877 20381 20849 27854 22935 23699 22890 23591 22154 24788 26758 21557 25760 38268 15378 19024 50210 45511 22724 22389 21032 20426 31640 24478 22251 21205 20188 21448 45311 16835 19756 43682 23913 23108 41920 27045 25682 25525 23639 23038 32096 18328 24191 18500 21957 23944 23299 30683 22618 17380 21780 oxoproline 19201 34724 42397 39543 37180 28676 29417 1035610 26784 31870 14736 12502 16559 13721 457444 14480 16232 25174 43497 25180 20457 28975 3226 30505 135457 104878 40912 198315 227850 233022 254411 291560 118435 76406 73354 49483 23493 944871 955538 24496 33459 24458 51904 1027276 59862 195028 169346 116877 304862 1098119 190130 57819 943584 111567 27250 139250 25119 23263 39657 33732 55238 148850 64969 67861 88933 78766 145310 225273 341522 431153 349594 505672 oxalic acid 352 558 490 542 459 529 882 865 584 680 1111 208 1052 664 458 336 501 578 278 342 738 379 272 439 301 1033 372 1445 2297 1621 3721 1529 4105 894 290 213 517 906 658 351 302 368 525 653 428 2027 1477 608 2017 1090 890 517 807 375 494 334 756 651 736 288 642 252 868 1475 565 691 1867 897 682 1365 1005 1222 ornithine 3476 2385 3341 6551 3022 5386 4521 7436 3600 2874 5807 3741 4581 6317 3734 3141 3345 3312 4248 5396 11101 21340 28202 22431 1009 3123 4890 18343 21018 8857 15873 19949 12565 23376 480 16266 4126 4969 7342 11048 22150 33833 4935 13347 5569 23749 18377 10104 20381 6689 12429 14822 8424 27797 2173 5826 2558 2596 2069 1981 959 3402 2131 3735 6597 2810 6198 19522 15828 22024 95183 46278 oleic acid 521 605 667 541 536 348 421 487 465 1080 436 509 613 760 474 718 441 545 451 494 574 636 187 230 295 582 632 917 823 785 1130 1308 908 2012 374 205 247 514 528 342 547 541 314 507 828 996 682 679 409 428 213 1498 411 1904 622 318 159 526 667 285 772 375 585 236 601 823 654 1194 316 876 885 878 octadecanol 846 719 686 409 558 511 612 430 963 599 565 909 759 752 351 848 1135 934 816 847 605 535 754 575 449 370 625 629 520 617 895 623 668 1006 902 972 639 429 522 638 540 751 671 376 562 826 764 696 619 376 581 847 515 977 1124 472 916 643 564 680 588 428 577 780 841 802 519 1004 474 755 560 904 norvaline 1147 1593 1951 843 797 484 1086 723 643 1148 532 515 386 429 570 981 1075 901 1677 1578 755 537 411 365 3622 956 485 1922 1734 1055 3153 2972 1593 1193 399 704 1447 587 1428 1042 445 597 356 3725 1070 2939 2189 1606 3122 1516 2708 1330 275 1402 1548 510 1359 625 523 1140 916 1683 970 1163 1111 1504 2186 3468 3569 2860 2981 4897 N-methylalanine 5221 6784 7363 6916 5354 4972 5159 1636 5145 6225 5704 7671 5512 5155 2660 6229 6900 7257 6927 7615 5317 3197 3751 4227 2170 5400 3456 15595 12991 9956 16029 13845 15508 3082 1282 2945 6381 741 1781 6265 5226 6180 4238 1284 6121 22884 15201 14730 20074 4707 9709 3812 2145 3128 8665 829 9242 4694 5197 5163 8285 1955 10750 18978 20963 19434 58819 77752 1623 62509 93784 115774 nicotinamide 425 534 798 460 397 547 428 22878 554 336 459 508 521 306 18869 243 358 368 455 639 523 439 572 588 1239 1074 907 2301 1659 1604 3025 2241 2492 4196 913 3548 537 34027 22319 678 533 656 825 31092 706 1480 1968 1258 2848 15032 2224 3631 10632 3249 1383 1403 1000 1023 916 1033 1116 2256 957 1409 1247 1611 1492 1451 16193 991 1040 933 N-acetylornithine 746 663 787 794 971 629 846 234 940 953 763 1062 818 1245 165 486 469 559 862 958 933 541 716 574 97 960 870 1076 1006 1075 997 1349 1278 424 124 515 846 226 250 786 608 642 931 241 689 1429 1230 1375 1238 197 1137 564 140 779 1629 188 1641 711 1124 1242 1866 110 969 1786 1522 1713 1872 1827 353 1690 1531 1290 N-acetylmannosamine 740 655 673 592 307 1174 388 938 605 623 610 677 642 628 394 278 328 434 686 444 817 742 670 834 168 606 934 1081 931 742 2381 2273 1736 3312 195 2301 624 1093 772 706 1026 523 558 1601 480 671 1031 541 1632 466 1159 1906 459 3333 806 64 647 468 246 620 521 134 682 752 915 813 1325 817 643 1059 1399 1591 N-acetylglutamate 220 245 270 395 380 233 420 6914 323 357 397 334 400 354 2403 318 219 372 355 342 277 483 351 369 262 545 772 1383 1595 1532 1709 1547 1279 581 225 377 264 7576 8883 296 398 495 571 8316 562 1203 1101 870 1621 5085 1579 654 3643 683 356 424 309 317 226 299 321 361 314 964 707 992 1488 1860 1467 1491 1526 1491 N-acetylaspartic acid 168 192 308 222 285 146 262 59422 213 169 213 212 174 136 1490 191 182 195 342 299 157 142 217 226 5485 207 313 424 372 435 1059 1445 222 880 302 504 167 91939 75602 187 189 161 236 92162 206 574 212 303 1841 78209 947 817 50858 1558 201 1983 166 292 322 237 252 3694 335 335 424 266 242 250 11090 630 384 283 myristic acid 213 1835 1504 1475 1713 1646 1623 2408 55 1102 869 2117 3044 5852 1414 1417 2683 278 3103 1773 642 499 1358 1628 1204 2142 391 2023 952 1487 3893 3979 2900 3859 1643 3589 507 1749 1526 1812 1633 4218 1439 871 1575 2109 1625 1875 2118 1321 2593 2935 1330 2081 1415 1010 289 2148 197 2200 1830 1312 1557 1884 1617 1441 3572 4641 1360 2140 1547 4025 myo-inositol 3902 4422 4991 1991 2231 2497 674 620633 515 669 141 1951 1058 961 229826 665 642 1373 4753 4042 4064 2057 1964 403 54020 2679 1736 26924 28722 20551 50006 63659 41487 58666 32376 38847 4436 785203 549687 2099 2592 1520 653 727083 1410 25582 25337 14336 38476 723574 26429 48301 645866 78934 5553 55056 5420 3144 2497 2378 1023 62826 2702 7645 11955 10437 16499 26816 160852 15562 16742 24664 methyl O-D-galactopyranoside 495 1574 392 600 305 274 302 321 263 932 382 419 293 298 43912 217 232 334 317 404 3093 431 376 398 119 1010 1097 5479 4886 4524 2987 3001 3620 5960 111 6189 559 143176 481 304 512 293 779 108771 750 3613 3442 3680 4046 800 4852 2605 608 5194 770 170 775 601 550 457 1021 101 884 1106 1766 1445 2001 1540 62791 2074 1834 1873 methionine 526 901 878 509 658 597 572 8287 745 309 752 776 490 548 2987 295 258 518 467 794 739 552 665 784 606 415 495 3453 3286 2743 2457 2892 7524 5669 373 5825 1010 1094 1588 517 686 904 528 6880 844 8783 2615 6115 4374 2004 4975 4585 5574 2259 1764 602 1376 639 480 560 548 819 1092 1635 852 959 2277 5086 2310 1648 3919 1088 methanolphosphate 4550 8925 6076 5272 5284 4394 4374 25384 3532 6981 2574 4429 2896 2971 11811 3000 3103 3162 7033 5793 9223 5098 1362 4643 1189 13086 9557 23163 25329 23410 42667 34969 38091 59955 380 47262 4155 46247 20647 4848 4878 1495 8489 12283 7000 21591 20233 11015 44645 22129 33028 41606 8797 71300 7105 1578 4407 5437 7266 6176 9920 948 8776 13576 14139 13629 14097 16524 4661 13087 10312 11431 maltotriose 152 85 139 111 110 103 131 4173 97 114 118 132 145 128 4536 100 173 89 108 121 114 115 139 151 555 158 159 170 175 199 382 251 173 377 281 609 104 1119 2436 92 156 118 166 1083 136 130 161 213 391 755 270 591 1318 454 61 560 102 131 179 138 139 540 131 182 144 189 76 55 1880 164 126 85 maltose 357 255 406 280 124 538 239 4533 506 534 494 930 664 437 4282 337 232 142 206 799 188 723 464 553 573 1706 1242 4355 3966 4241 7061 5860 5989 6146 1246 6512 346 1273 3072 324 494 212 1342 3439 1185 4591 1190 2880 5017 1500 4609 6120 2633 7431 458 2719 481 1024 1117 742 1364 443 1394 2048 1074 2176 1015 2133 2089 1600 799 1454 malic acid 1148 1136 386 3522 3106 3535 6152 40587 6835 6784 7862 9991 6658 6508 18300 3993 5045 6401 3083 3113 2355 9843 7154 6981 2024 37848 28756 122041 109885 95852 156274 143691 152998 81046 970 69267 1350 40998 33574 5582 8380 7476 27094 42286 26399 93271 92692 84633 173111 17437 165275 59102 21949 98355 4183 1178 3745 13353 11814 13949 26423 3666 23728 43431 36294 38230 60034 52066 10886 55396 50639 37075 maleimide 826 655 804 2726 1893 1510 2539 31191 1218 3289 1792 1236 717 778 24303 906 954 842 921 750 752 2571 884 1291 1953 5718 1018 7950 7687 8373 7033 4181 1442 1595 1751 1580 737 22116 12893 1791 2130 1350 3862 22205 912 9522 11669 8167 18337 13319 3312 1016 17117 6147 787 1496 761 1182 4035 1536 4620 2999 1920 1421 12653 2929 3066 3769 28344 12015 10994 11076 lyxitol 231 275 243 289 111 201 287 2562 395 393 694 495 542 441 1268 370 319 583 213 276 279 289 249 258 560 265 300 862 932 937 1852 1813 1734 1441 441 3001 351 1061 2329 190 162 344 319 3219 277 810 1063 698 1468 1780 1120 2044 1858 1674 1164 907 1292 1609 1151 1526 1986 610 1445 2587 1543 1809 4024 3179 1901 3949 346 3210 lysine 38757 29368 35445 18692 10504 26291 13494 12728 10393 4734 10428 8653 6249 9636 12109 1999 4583 5014 28437 25619 46125 19380 17550 21893 1532 6361 7080 5006 5581 5954 27762 19082 11433 68076 1071 36640 41902 18013 14213 16453 22242 26558 12257 25184 11622 9112 903 8053 15808 11336 11497 36041 11101 113117 46014 11641 47457 9424 6695 2583 7364 4332 7266 18257 19849 10079 38540 58208 13371 78545 98061 79916 linoleic acid methyl ester 853 1280 1063 540 798 663 972 801 1158 956 837 943 925 922 967 1039 1080 996 604 963 1460 728 575 1014 984 1154 711 7885 342 2670 2397 6065 7843 93437 698 177538 606 1049 590 1039 957 788 726 646 788 2938 1447 1888 10493 632 9491 140427 1041 27142 1206 380 980 1039 972 976 1147 847 643 1339 1205 1078 1641 1889 842 1579 1019 1516 linoleic acid 460 1030 622 832 690 512 423 457 663 335 421 549 496 530 402 973 931 386 675 409 280 373 357 289 777 540 727 598 936 1444 1015 1188 997 934 342 2272 289 278 386 596 390 493 678 507 893 678 725 557 1267 487 892 1999 447 1207 731 356 439 624 837 752 783 402 188 756 763 916 796 1213 419 621 632 748 leucine 13234 17068 20404 9424 9825 8037 8705 58560 6350 8524 9171 9467 7953 7683 1161 5012 4827 5973 16625 16190 18744 5926 7336 7431 5887 8267 8107 31512 33945 27901 82897 87271 73509 62450 6004 63940 18198 19832 24871 8022 7336 8100 6599 29533 12573 51769 32621 33608 79224 29533 56676 57164 25297 81202 32761 9149 29166 6917 8634 7044 9554 9384 8508 17806 13730 20317 53338 62607 15555 67786 73647 89746 lauric acid 11700 9159 5879 10055 17368 12758 8977 14654 6872 8549 9760 6348 20104 15698 5301 16047 22801 19570 29760 11572 3752 8570 4172 4057 4283 8831 16502 15504 10341 9378 29204 22039 17956 27444 5474 29051 8318 20583 17240 17069 11877 27488 13923 20579 6338 11123 12662 8786 17142 18659 14384 16409 13253 10754 8946 2958 15491 14311 12383 13766 10332 11749 20952 16518 9994 15569 17345 36723 15886 12558 13907 24502 lactulose 15067 9281 16211 1347 2124 20212 6250 55309 8180 5486 14049 8160 12938 6574 43178 727 1518 7656 8731 31688 19326 15726 15572 24617 11966 18379 23712 8383 9922 12222 31054 27533 18905 15069 18138 6830 35316 35192 46411 6898 13543 14409 28486 68600 18914 25816 24782 19417 22656 26090 32878 8000 53865 17415 6379 40149 17424 21036 6614 3447 4034 21638 37992 25354 16770 5136 10560 4560 27759 4552 4668 2644 lactose 599 773 380 328 305 488 245 2473 417 867 447 435 525 737 1789 431 325 373 786 1361 412 572 696 429 903 1474 658 6720 2515 2229 27054 16134 4343 11740 1271 15240 460 1648 1753 658 416 545 615 1609 623 2656 2262 788 15445 1299 4702 6020 2272 44764 648 1367 429 514 866 677 1132 1238 670 1265 1035 1417 1775 1748 1449 1997 1759 784 lactic acid 8038 5112 4900 6881 4466 4518 5410 406460 3380 5453 4627 5174 12101 9871 202597 6166 8115 9470 316 313 3855 5505 3331 5078 9516 391 410 66943 39089 15021 64875 56439 68349 56664 12875 78342 4366 366500 354507 4228 4972 6099 4708 515009 4654 52181 44339 28058 97622 173755 164136 59309 241004 30908 10941 24254 11188 5551 9427 9198 3954 6418 6799 7795 7884 12475 19536 23277 67323 14277 15279 9305 isothreonic acid 96 105 92 129 182 190 216 4403 179 156 193 261 238 166 2163 221 122 182 93 240 137 136 125 164 331 265 184 1127 819 993 1364 897 756 1102 445 1074 110 3315 4355 170 139 317 258 2981 286 700 615 451 1122 2563 1007 748 2413 788 135 596 770 516 550 591 670 507 457 1018 760 981 896 1417 1073 1429 1700 1249 isoribose 196 171 161 144 140 151 218 334 114 144 123 126 286 186 206 140 138 167 172 276 112 203 326 185 204 394 555 816 1037 929 566 853 876 2030 137 2026 172 204 136 118 171 186 379 228 247 914 795 803 1872 211 1003 1369 173 1832 102 188 161 207 374 145 392 81 444 519 653 563 618 700 221 646 711 362 isoleucine 6412 4397 12617 6193 5679 5872 11089 71697 8009 10938 11763 9953 7195 8279 50907 4512 2915 5432 7558 10958 11957 5831 5643 5225 11900 9339 8574 36019 33084 28725 38664 45124 29054 38536 15377 35286 11451 59831 53133 5309 6594 7121 8121 91795 10312 28829 16513 18312 46830 45373 40400 30233 60853 51892 16053 23430 13250 5306 5793 5735 8151 17980 16322 27568 18454 28906 66056 82910 39945 69139 84583 74484 isocitric acid 191 244 214 918 545 798 1818 1065 1740 3755 3942 5044 3980 3685 353 1485 2589 678 208 204 191 973 827 866 316 4106 2776 9251 15346 14285 12794 35604 18577 9563 264 6497 187 1271 1008 597 905 823 2785 1360 2067 23324 21476 4589 23200 733 15555 4838 755 4772 484 342 343 2296 1976 2461 10456 211 8180 30582 35050 26287 43106 42371 481 71114 61675 22526 inulotriose 215 203 130 218 165 248 205 172 257 668 700 502 401 547 209 300 258 412 239 360 235 226 258 255 145 768 502 1556 1598 1944 3742 2517 1658 3041 90 2137 256 192 91 354 271 332 688 128 486 1600 1567 436 1954 153 1410 1793 120 2465 181 143 172 249 286 315 951 146 783 1172 1130 865 1381 900 81 717 1090 1351 inositol-4-monophosphate 198 360 394 387 261 266 274 951 304 237 191 380 232 230 724 382 403 398 272 238 271 294 286 286 343 144 550 298 363 517 465 821 493 1217 239 846 196 809 1231 300 382 338 406 1602 387 820 482 535 787 1088 405 775 303 658 320 230 240 361 377 458 266 264 377 556 437 614 183 490 737 285 206 568 inosine 168 104 87 245 116 169 274 6583 319 325 335 479 195 259 715 85 132 114 107 128 101 169 372 343 213 369 219 2441 2113 2264 2978 4209 6429 8250 234 16405 104 55666 9703 191 195 312 292 32352 363 2435 1715 1544 3172 3064 4855 5339 2088 4295 165 251 197 475 247 261 716 293 309 913 895 1139 1828 1761 1046 1425 1155 527 hydroxylamine 83820 104820 81270 108015 86911 83765 118589 437894 89118 108471 90813 52944 40637 53823 495577 113241 102859 97317 97948 60078 71314 76053 32326 64566 671726 84937 43055 41627 71355 83874 75929 40544 17711 27355 595778 10750 70067 469216 499168 111260 87692 76957 88586 487078 84706 49898 52548 37733 40229 474235 26187 28726 516996 48200 52272 559960 63403 78050 26509 71477 82027 632708 57857 33222 64063 36452 22271 26678 620780 87625 59169 92427 hydroxycarbamate NIST 10469 9055 9345 10686 9323 8204 8978 23811 8073 9232 10939 6151 5235 9342 7028 8765 9609 8490 10234 3665 9792 7611 4557 8905 10866 8551 4615 14639 13059 13149 26862 13779 8775 23175 9199 24903 11203 14204 19079 11745 9970 10198 13193 18327 11035 14176 12668 12502 14981 26467 13263 25416 22547 24846 10931 7089 11314 9363 3697 10643 18175 13673 7128 6756 6845 7371 5813 7725 21217 7944 4542 9747 homoserine 118 111 102 154 134 87 188 321 133 129 175 170 260 214 264 178 134 179 247 103 195 197 132 189 234 583 442 4262 3672 2788 4519 6666 5639 759 115 1116 217 244 323 185 315 144 313 332 581 7446 2886 5906 5147 450 5428 745 507 1092 178 110 132 340 481 255 488 161 663 685 881 1680 2127 2524 333 2401 6189 5792 hexitol 165 417 337 401 257 105 366 2542 166 218 134 170 113 138 887 138 148 74 513 377 237 187 274 120 290 245 263 561 808 615 844 474 1120 838 277 657 124 3898 3107 278 134 174 196 3820 254 527 441 224 458 3075 544 748 2937 547 560 566 358 611 103 168 244 524 308 195 217 180 266 425 1640 463 594 334 guanosine 60 116 122 116 182 111 123 3600 121 115 107 135 179 82 1429 119 78 93 113 104 116 97 111 187 290 114 158 149 172 178 277 223 233 622 227 667 119 14269 3386 67 129 97 153 12890 50 130 311 273 277 1297 222 318 1355 471 2585 233 2289 1527 1265 1992 2342 191 1381 1763 1906 2215 3184 2723 582 1400 2249 1212 guanidinosuccinate 114 154 151 422 297 638 376 1728 412 340 414 306 140 271 96 91 138 207 148 147 125 778 366 724 159 1023 604 6922 5711 5251 6519 8105 2676 1099 85 3551 138 1612 2829 386 718 635 1255 2458 784 2261 5879 5012 16686 4581 7389 1319 1720 6623 147 122 118 583 662 602 790 149 1239 1584 4291 1759 4082 4100 576 5990 6591 4888 glycyl proline 462 411 435 713 511 1107 695 1241 811 586 896 836 663 923 551 322 339 556 378 351 387 1117 718 1388 181 1041 913 1566 1482 1442 1662 1699 1120 1812 111 2272 388 1706 1156 567 1081 1039 1070 1507 1048 1745 2158 2501 2336 1106 2766 1820 619 2168 624 285 685 1160 1256 1015 959 125 1774 2136 2163 1409 2186 1439 799 1260 1518 1187 glycolic acid 883 1529 1527 1963 1681 1100 2416 1112 2924 1926 2558 3025 4481 5311 1519 3625 4469 4503 1245 1142 905 3478 2405 2496 885 12133 9452 26572 20831 22168 21814 19268 20072 15732 1050 14562 1750 1202 1161 1682 1548 1395 7882 1171 5276 11804 14663 14821 15397 1212 17165 11372 1147 10396 1290 1280 2020 2403 3571 4162 19294 1003 6918 26843 16147 16321 27199 19564 1146 29279 15547 8081 glycine 7968 10013 8696 11281 9437 8953 13981 81709 12103 16096 12805 10618 6913 8588 77728 11921 11902 12106 9978 6360 7152 7533 3238 7122 5597 13741 7994 30021 26012 20019 26385 28098 33230 10446 5095 7452 6990 103669 55720 11152 8035 7835 11940 126200 11359 30353 21618 20041 29835 43084 30493 9223 38934 16340 7327 54786 7524 11199 8271 10954 14621 58213 10905 11551 12368 10553 13026 11928 56474 12285 16895 18528 glycerol-alpha-phosphate 6900 7280 10334 8603 8462 13567 11062 15711 10128 9385 8756 9397 10342 7791 9074 6392 7783 8082 8418 10392 9114 11441 11848 11493 3147 7883 6827 16546 14340 18576 28344 34679 36014 71386 1224 46439 7331 10524 9162 7952 7615 11855 13890 16020 11798 22121 17291 15596 28785 11282 23403 41266 15722 40446 11157 1687 10866 14034 7621 11968 8595 2846 9194 15976 9460 13436 17316 16360 7947 2801 12940 8205 glycerol-3-galactoside 1123 1156 1078 1185 951 1151 935 2244 786 956 871 2217 972 1212 685 827 884 904 926 706 1099 1343 1016 1151 409 1156 1211 5789 4282 3223 9705 6446 12149 160750 370 292888 841 3847 2439 1135 1285 1430 1046 4535 1157 3515 3328 3481 10268 1884 10451 139683 1641 30798 93448 309 83031 58244 57668 70469 75764 426 49899 73671 58253 72746 96561 87013 635 68355 58928 35971 glyceric acid 575 849 862 678 424 585 925 1683 989 742 621 903 732 926 1128 504 633 768 852 752 507 564 836 605 448 2445 1346 17886 14788 12997 16730 14275 18995 17587 579 18786 493 1952 1479 695 605 539 1735 506 1918 7612 9309 7411 13915 1017 15998 14081 1161 12318 2050 863 2443 1336 3121 2643 4745 557 2420 5925 5497 6595 8922 11389 1327 10046 11195 7395 glutathione 302 375 571 418 424 559 517 89519 800 840 649 816 1042 601 9418 326 478 587 374 623 413 729 728 620 2105 2108 1659 6142 5590 5780 11562 8757 10914 22423 493 21862 392 149870 79193 491 755 673 1601 122003 1311 5761 5108 4249 9815 29001 7685 17846 50418 22320 616 580 394 957 794 984 1495 1884 1830 2432 1659 1640 2268 2293 18788 3126 1536 1425 glutamine 3989 3515 4304 18216 8493 23751 14747 3384 11650 3067 12123 8753 6237 6162 11672 1464 2439 2642 8631 10009 9703 29593 29271 26503 5749 30408 26850 18780 30114 34145 36171 38328 42431 5536 3507 2492 3638 1407 3453 18303 33242 37562 47324 2512 39892 42428 34249 40218 28996 6701 31891 2175 6791 5225 10017 34221 8162 12754 13572 17076 7874 16164 16545 31389 34436 18373 80922 175659 4486 226977 335553 281505 glutamic acid 55462 83175 103454 60217 47900 67028 63868 1103614 57072 37602 60380 71398 31555 39169 491101 16926 28560 43952 86934 91070 106699 69493 69324 59326 42882 215684 175230 1167778 1259439 1115443 2003905 1883480 1814012 574219 25230 504670 105572 1605919 1185528 55526 88476 95999 199039 1447217 182385 1177668 1122867 849805 1884138 1155615 1688406 455459 900203 884162 95543 34613 89474 84245 87429 92194 183185 69301 197831 407851 547436 418904 1141789 2002562 387422 2374123 3283640 2533489 glucose-6-phosphate 127 98 99 106 110 139 177 4916 219 260 207 451 281 289 3789 121 197 184 149 227 141 148 153 194 421 528 514 1290 746 877 684 996 329 1158 570 865 135 4251 4216 141 218 223 380 3832 149 952 891 692 645 2067 1283 785 4264 671 530 713 432 559 812 598 1210 594 1695 2634 1911 1218 2068 2531 1449 1182 1236 993 glucose-1-phosphate 589 949 651 519 547 602 556 8803 528 746 767 929 624 820 4751 549 507 869 636 789 573 623 670 728 2404 1249 854 1545 1433 1964 3698 2124 2611 1930 1254 1810 508 10834 7604 603 621 642 1020 10802 987 1912 2193 1970 2961 10467 441 1761 10135 2896 950 1366 873 1248 1310 1095 1389 2380 1503 2355 1998 2224 1565 2360 3279 1648 1804 2210 glucose 35008 2143 1908 1922 2508 1906 2131 68117 747 865 1000 2072 632 4492 60772 499 1129 5513 2326 1973 2031 1603 1328 775 20695 2781 4347 3911 944 1454 1400 2862 2322 9299 46853 1676 2603 8316 28876 7981 5188 6172 827 51209 3835 4217 2936 8580 3065 23296 2907 2767 61500 16730 2642 87695 2261 4426 4194 1496 2092 34646 1201 1099 1740 1591 2287 1343 31286 1613 8515 1009 glucoheptulose 456 318 450 495 373 529 339 982 376 648 658 515 650 451 693 260 361 421 413 323 322 419 346 426 270 587 612 1015 1006 1186 1504 1362 1367 2626 276 1681 485 1428 995 360 470 345 733 1830 352 1152 1188 877 1399 890 1178 1415 791 2249 492 259 479 733 675 574 2078 212 874 1655 1748 1652 1483 1788 779 1795 261 433 galactose-6-phosphate 135 122 120 101 93 115 182 444 162 188 177 209 172 98 158 161 111 137 108 117 104 116 153 126 148 331 138 314 267 448 501 393 204 237 147 115 125 233 258 105 122 171 226 231 170 502 268 343 265 177 379 291 245 424 122 99 142 521 314 257 304 90 509 1463 1137 197 250 621 294 739 722 522 galactonic acid 105 131 175 197 212 191 250 3413 171 234 200 268 271 293 6484 129 141 256 125 214 168 178 178 190 354 480 375 1019 1075 1158 1419 85 1133 592 286 231 93 580 2060 139 258 238 296 691 283 152 1249 978 1634 1316 168 504 914 652 186 286 222 259 331 254 562 358 452 624 912 758 1404 1631 1538 365 1637 1000 galactinol 1786 1601 1779 1917 2609 2721 2199 634 2159 2686 2687 3281 2740 1881 203 2339 2384 4263 1547 1564 2020 2449 2912 3171 136 2147 3185 14423 15024 14412 18064 16124 21448 292522 203 459104 1681 1120 743 2087 3766 3295 4556 219 3293 14868 13013 7191 17311 385 13788 237914 148 39605 9285 146 5367 7894 8027 8397 11959 210 6795 11963 11006 9778 17357 11576 128 14775 9176 7707 fumaric acid 916 1045 1330 2959 2846 2653 4560 32963 2789 8498 8171 10141 7883 8811 15405 5940 6768 7750 2260 1621 1839 5261 9247 4773 1309 24276 24250 90464 80292 73202 104695 101727 120706 79967 1200 76383 1239 38755 29145 2338 2838 5346 23580 26425 21647 66955 69346 65624 111166 18076 124535 69699 15078 91346 2384 1490 2153 14170 11590 13892 27585 2107 19209 38542 30977 38657 56673 43164 4368 45900 42717 29735 fructose 174 123 212 195 163 241 127 10269 206 220 192 191 167 226 7274 169 163 220 57 120 124 192 165 135 4113 375 266 725 506 119 1428 764 957 1988 4341 2172 171 3337 7739 223 195 217 316 10585 264 615 771 551 1716 4707 101 1419 11585 2122 231 11204 301 1026 383 382 243 4869 529 315 491 372 691 605 5585 401 534 657 ethanolamine 756 9742 11966 9212 8103 9138 9053 10994 11164 9530 8643 9295 7269 7303 7760 6042 7222 9308 1540 10680 1126 9620 11100 10286 6962 37816 27251 60241 64226 68138 92537 84456 53225 173537 9504 102059 10567 7822 8776 8559 10492 942 29066 10248 20207 52361 44661 38638 92495 8708 69042 223957 8421 176874 13946 9618 10365 22442 17201 16351 1669 8044 31552 32163 26830 30943 15468 17110 8794 29489 23633 1541 erythritol 123 109 142 239 183 210 349 2582 525 666 508 781 896 833 7069 604 623 606 134 174 152 264 367 243 1354 223 273 725 659 489 1318 1227 758 1719 3417 1568 92 7108 7139 251 226 336 223 9649 295 514 449 412 1102 4947 1144 1153 6627 1119 759 3269 691 934 894 935 1019 2400 729 2324 1371 1932 3602 3095 5333 2120 3849 2481 ergosterol 317 245 364 243 228 456 252 120 349 421 386 533 520 383 85 366 306 395 248 379 309 538 567 421 159 824 1124 2875 1691 1532 3027 2599 2279 14921 87 12532 370 163 70 379 456 465 778 129 776 3127 2738 941 3968 124 3042 15206 144 7101 372 68 227 549 494 415 468 110 938 1037 799 929 1973 1858 115 845 724 821 dehydroabietic acid 7490 7196 6726 5603 6435 7495 7085 265 7117 7379 5001 8052 7336 8027 201 6900 6826 7501 6811 8589 4281 7770 7036 5607 245 7076 7313 6896 5658 6553 7273 7148 6914 6156 186 5560 7522 323 187 6671 7996 6213 3449 327 1116 7670 7842 7105 3697 351 7262 6126 208 6546 10555 182 9626 4314 6800 7281 7317 201 7099 5108 6635 7398 3654 6744 161 7088 4283 7214 cysteine-glycine 179 133 93 124 141 132 78 53944 214 132 249 103 185 75 13727 127 131 72 119 96 101 91 183 149 800 173 169 84 68 89 212 1009 258 205 183 179 81 47894 54167 152 128 116 177 61763 139 235 169 207 463 62364 527 162 86167 199 105 421 159 144 146 162 229 924 120 154 212 85 159 233 10286 118 279 166 cyclohexylamine 5616 5462 5106 6428 5383 7069 5094 1588 6682 6999 4966 6987 7667 6056 738 6502 7460 6286 5728 6854 5190 5587 6809 6292 533 5764 6945 1700 1987 3283 1438 2034 595 967 661 641 4693 674 480 4579 6743 5726 6799 997 3542 3115 3837 2907 2118 678 2345 572 684 644 7100 839 6078 6941 5621 6437 5723 760 6615 5208 6305 7551 6077 6567 942 5697 6237 5259 citrulline 2658 1487 1765 1732 704 1843 1035 15345 773 373 946 395 397 427 19011 221 238 229 858 1573 2610 1498 1416 1979 247 799 934 1039 1049 926 1523 1343 1051 2331 779 1148 2328 59517 13372 1588 1853 1714 1348 47028 1226 922 969 1078 1573 7781 1517 2017 5102 3320 2802 651 4256 496 1091 593 390 973 720 834 777 631 967 1475 23437 1652 2172 2274 citric acid 1875 2565 1285 12558 9668 10574 15310 64173 10661 20165 17370 15247 13003 10516 39768 8326 9517 11939 3459 3733 3158 15971 11793 12546 4320 51791 35382 149352 141989 146968 93379 223205 138149 102753 4949 82771 2497 77732 44592 8027 17478 14381 24278 65602 14449 177213 188569 97325 199583 31280 132772 67438 28315 72545 5269 5920 4083 18480 23849 20615 30235 6208 32794 40477 116324 101744 310233 404325 27556 736136 625600 572647 capric acid 1330 2073 1375 2214 2545 1680 2503 657 1500 2320 1953 1825 3919 2575 600 2551 2778 3325 1178 2169 1644 1587 568 1694 784 1499 1885 3722 2609 2288 3020 3810 1509 3373 1115 3873 1316 798 742 1840 1975 2221 1404 1269 1008 1812 1860 782 2671 830 2456 2917 603 2338 2847 738 3099 1950 2119 1957 1663 969 2629 2893 1992 2734 2329 6086 922 1916 1582 1422 beta-alanine 620 794 843 619 494 551 265 31906 159 105 134 178 104 132 8399 82 89 116 905 193 67 538 342 479 1168 211 231 501 714 539 985 747 399 2399 650 1260 416 51149 46596 433 625 583 285 87689 376 519 474 342 1386 26227 1256 2000 16300 3971 678 1304 670 331 387 217 314 1209 267 341 301 441 709 1169 7122 2425 1993 1975 benzoic acid 16701 13732 8782 23210 18559 13493 20485 20033 10584 17751 15067 12900 4093 15862 18824 16964 17284 19726 14832 16166 12462 14357 13737 14062 18043 13233 12741 36784 21663 17236 21055 15339 14568 21727 17644 15972 13723 18086 2542 17977 18217 17189 12766 17630 13633 17320 15963 15591 13342 18094 14821 12979 16978 15099 18717 12925 22142 11023 17116 17155 16931 14581 12428 13050 25392 25745 15656 26197 17137 16297 12302 12865 aspartic acid 1625 1902 2518 4193 3572 3001 2780 102322 3603 2705 3764 4683 3135 4362 38567 2625 2528 5834 2970 3069 2884 6616 6414 5916 19318 25832 16619 86826 114057 101306 112904 122566 126166 16313 4629 11700 1879 153668 90714 5844 6156 6461 11464 135887 18544 154345 98033 72445 98294 179934 103200 17814 139463 20104 4104 15592 3850 7838 7162 6918 16144 22995 22260 39883 38639 24912 72654 101246 45233 86589 129159 97626 asparagine 1818 2435 2314 2745 2950 3518 2439 5609 2479 1854 2064 2103 1696 1395 3815 896 1061 1061 3111 2897 2802 3615 3320 2915 636 3989 4049 10557 14748 16298 18907 16257 15886 3614 789 2092 3134 4323 4982 2958 4120 4362 5104 6956 6508 16782 12998 5862 15371 4757 12171 2244 6065 6104 2847 951 2471 2677 1435 2206 4558 833 3804 2567 7138 5748 13564 26016 2073 36636 59254 43963 arachidic acid 1827 1719 2024 2503 1138 1928 2333 4240 1953 2244 1972 2252 1026 2609 2235 1475 1979 1577 2390 1795 1912 1384 1366 2358 2127 1861 1811 1189 1808 1623 1798 2538 1235 1858 3019 1535 1732 4128 3499 1813 1983 1374 1695 3587 1803 2133 1750 1920 1742 2921 1401 1704 2896 2095 1888 2065 3096 2390 1762 1786 1855 2197 2080 1708 1595 1512 1993 2315 2775 1726 1282 2011 aminomalonate 275 295 461 264 402 242 582 1511 610 688 701 881 628 620 1816 173 258 397 266 385 306 240 446 192 175 704 387 5120 1640 4104 6056 6805 12302 8519 162 10250 227 2782 1318 324 140 276 367 2966 850 3947 2203 2986 3872 1160 8956 3782 1101 7111 692 186 508 1123 788 605 1238 212 711 1281 1317 1897 1563 2446 1279 2053 2624 1352 alpha-ketoglutarate 458 605 441 969 1191 1676 1204 4663 1694 2744 2953 3216 3280 2954 4369 2349 1689 5049 601 433 515 1066 611 1103 203 2569 1927 6386 3986 3670 15640 8776 8402 57236 196 48782 471 3371 2926 642 775 965 2074 2185 1664 2354 4965 4420 11117 979 6719 32092 1407 41343 866 260 961 1088 1685 1419 3168 362 4473 10524 8437 7720 33027 27204 1126 36414 34896 20865 alpha-aminoadipic acid 286 179 189 174 168 157 201 198 111 131 174 92 85 257 192 102 68 159 241 319 382 163 194 198 101 556 132 786 958 725 1749 1665 2017 958 108 631 410 203 217 100 176 243 385 240 205 627 829 489 1350 580 917 665 150 716 313 82 341 153 146 170 119 110 222 502 593 496 1028 1225 133 1355 1849 1601 alanine 367192 358405 448881 185799 177037 172159 336367 138186 274791 302536 281283 336051 238846 258455 37856 185299 212952 307671 360489 350469 343934 110945 91702 75788 6312 281222 181702 3148489 3240977 2370514 5243132 4942671 5473036 771057 1908 627190 419506 63874 147849 119189 141099 134806 261730 115544 280169 5113384 3649761 2504687 5388713 115462 5362204 600861 49213 1264298 428201 9756 391655 236728 311717 235016 575161 11312 548077 1458530 2410110 2305874 6035929 11675627 49309 9218198 15528721 13701279 adenosine-5-monophosphate 799 1004 982 1534 1343 432 852 52238 930 1188 959 1531 1378 1119 29670 506 585 709 1273 280 798 1482 1192 997 4337 3707 227 9498 8779 7033 9637 10285 6515 9336 2415 6045 908 59110 63060 834 1006 1564 1083 62756 1344 9106 8629 7275 12422 51468 8184 5822 40866 6527 982 3255 1184 1535 1173 1128 3471 8824 381 2201 4484 4218 4419 4963 15296 4679 4997 2734 adenosine 120 100 183 102 126 130 2126 16696 2400 3010 3043 3683 2851 2393 11682 131 68 1814 116 94 156 2348 2358 2266 1379 5010 4175 9846 10264 10106 17771 16849 17380 20859 696 18975 119 47240 13345 1717 2554 2266 5216 85601 4472 10987 10999 9029 13805 12255 14302 14880 11776 19795 1875 216 1424 1256 1013 1712 5555 1642 5028 7558 7939 1652 8756 7687 9411 7616 7031 7350 adenine 852 725 680 709 804 730 700 5467 697 985 582 874 1062 939 5394 711 796 975 782 899 690 749 799 607 1164 2335 1834 4064 4511 3370 5346 7520 5349 5100 591 5558 656 2724 5420 478 733 767 1091 10389 757 3168 5452 2944 7621 5147 6636 2300 5172 4790 1080 858 746 516 450 928 1750 1672 1063 2106 2426 2238 2072 2868 11987 2358 3396 2790 aconitic acid 120 83 71 130 164 158 185 475 162 163 280 238 401 153 456 312 201 340 134 137 196 182 170 113 113 216 284 615 858 546 959 460 943 398 141 160 119 573 426 150 128 161 188 576 277 554 732 387 662 278 960 217 264 208 188 139 175 144 114 206 345 69 470 1453 1265 896 4582 4558 270 11809 7986 9051 5-methoxytryptamine 690 738 1342 1211 1362 1025 788 1955 729 1184 821 1099 552 641 1581 258 348 503 902 1167 1316 1082 960 1171 407 2059 1518 7101 3903 3528 5467 7633 1949 18554 619 17572 1043 1963 1826 849 1449 1170 1070 2488 362 5385 5989 2927 10227 2096 6847 10750 1902 17099 1690 713 1602 1164 1003 1437 1683 570 1346 1559 1950 2140 1534 2856 1452 1654 1529 1089 5'-deoxy-5'-methylthioadenosine 395 330 347 252 275 356 224 1303 93 297 408 442 411 456 193 191 226 82 376 416 309 429 449 376 411 1214 866 5075 4164 3685 6140 6527 7097 5820 138 5550 280 965 1279 333 294 367 710 1198 562 3159 3922 2764 6714 1700 5622 4491 1194 4697 605 465 568 610 555 414 860 424 1102 1564 1274 1508 2312 2748 1501 2107 2293 2012 4-hydroxybenzoate 266 110 301 169 224 246 198 205 201 281 331 337 336 343 246 297 232 221 297 183 175 195 188 341 141 390 229 869 855 748 1271 1268 1023 979 778 1107 165 149 103 187 157 235 268 107 396 715 680 628 1303 103 1092 927 755 1202 3307 93 2381 2100 1911 2623 2647 257 1822 2919 2883 3019 4216 4812 164 3633 3502 2095 3-phosphoglycerate 111 226 152 323 297 151 325 9278 415 594 696 816 827 477 9679 351 432 601 204 290 258 227 223 249 2304 1399 299 10353 6920 7916 3891 10038 4457 4705 1639 1718 183 2901 5402 214 254 209 124 10645 315 8182 8812 5472 17162 3387 13199 5492 6572 4378 635 1907 791 1526 1211 612 3912 3720 3680 6324 4834 6094 4677 6499 10658 2633 5124 3706 2-ketoisocaproic acid 492 677 9944 925 644 683 722 946 1337 769 754 807 923 764 1039 705 930 1042 749 936 539 486 1217 656 1155 489 653 1149 583 1084 1633 1492 1586 2344 863 2261 599 565 1148 497 572 751 948 826 631 750 756 1111 1223 1537 1405 1379 931 2109 1281 749 1051 685 712 890 1219 1256 1098 1272 1115 1734 774 1541 8931 3474 3229 1105 2-ketoglucose dimethylacetal NIST 1269 1565 1660 1510 1672 750 614 200 1358 1878 1414 2057 1703 1455 96 987 1153 1588 608 1771 1616 397 906 1522 87 4330 3212 28141 22628 23393 60062 65488 29821 81974 119 79599 1368 125 128 1086 1146 1313 3230 183 2083 23754 22360 20637 73359 226 63854 56888 124 76424 1402 97 2200 2027 2239 1684 4610 101 6167 14306 12156 16840 13414 24363 133 8374 9110 5005 2-hydroxyglutaric acid 160 155 153 148 151 186 166 10978 166 257 223 372 233 243 10095 232 304 261 118 247 92 170 133 152 331 298 183 444 414 434 737 476 478 1315 210 1004 118 3558 7898 102 121 205 239 3113 276 378 344 247 539 2234 593 573 2107 965 285 455 168 262 193 167 346 289 341 605 502 406 862 687 5908 907 750 701 2,5-dihydroxypyrazine NIST 131 124 177 144 1401 149 197 3524 781 1295 150 390 93 123 1101 114 77 95 134 178 93 208 514 293 597 2987 863 588 725 593 5324 1904 945 197 202 217 137 2392 1600 1144 1432 96 1845 1196 1009 6474 727 4277 1936 3266 1117 2220 5688 5723 206 308 169 228 2112 197 245 906 201 286 377 154 112 2539 1828 4719 206 6044 1-monopalmitin 614 583 416 289 398 914 432 632 668 496 534 486 466 330 519 376 398 375 340 324 526 603 459 783 248 723 948 1142 566 174 2024 1343 2738 26837 535 36819 361 20798 644 348 788 478 681 12674 432 1353 743 711 2321 452 1160 25325 458 5371 460 438 320 817 410 427 386 355 600 543 460 576 724 856 342 879 868 382 1-monoolein 374 949 597 839 4116 716 364 1478 1047 1569 857 827 451 747 1058 573 273 909 477 402 551 1327 756 744 456 1261 2184 4684 4754 4318 16538 5471 15267 247514 375 272667 395 4414 1656 278 424 726 1194 4505 903 1116 3983 4824 19911 837 20095 146281 833 48941 1016 451 862 1378 1555 888 1966 277 960 1940 2399 2589 2673 2342 582 4647 4430 2849 1,5-anhydroglucitol 3008 2678 2867 2178 3239 2974 4180 4497 4814 3381 5431 5721 4234 6666 1497 3798 4073 2861 3567 3961 1357 3742 6177 3979 493 5768 5584 11126 7366 8033 6730 7742 6912 5895 536 6016 1460 4316 1000 4354 2553 4247 5205 6059 5297 4014 7266 5116 8232 2058 4252 5970 677 5607 3608 555 1691 2395 3467 3960 5478 874 3141 4187 1910 4453 6708 2818 548 834 4221 3108 1,2-anhydro-myo-inositol NIST 1401 95 200 199 145 217 86 6152 154 102 204 210 146 415 4966 74 147 126 118 129 109 168 142 165 2586 295 366 771 835 736 1499 1417 1241 2228 4558 1564 155 458 440 344 440 139 263 5164 213 893 968 599 1147 392 1086 1151 5874 2213 314 8646 208 240 297 171 335 4048 257 507 381 407 904 794 268 757 852 823 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name ret.index quant mz PubChem KEGG InChI Key zymosterol 1088064 129 92746 C05437 CGSJXLIKVBJVRY-XTGBIJOFSA-N xylose 546699 307 135191 C00181 SRBFZHDQGSBBOR-IOVATXLUSA-N xylitol 567437 217 6912 C00379 HEBKCHPVOIAQTA-NGQZWQHPSA-N valine 313502 144 6287 C00183 KZSNJWFQEVHDMF-BYPYZUCNSA-N uridine-5'-monophosphate 980179 169 6030 DJJCXFVJDGTHFX-XVFCMESISA-N uridine 856709 224 6029 C00299 DRTQHJPVMGBUCF-XVFCMESISA-N urea 336356 189 1176 C00086 XSQUKJJJFZCRTK-UHFFFAOYSA-N uracil 385816 241 1174 C00106 ISAKRJDGNUQOIC-UHFFFAOYSA-N UDP-N-acetylglucosamine 625003 226 445675 C00043 LFTYTUAZOPRMMI-CFRASDGPSA-N UDP-glucuronic acid 587601 217 17473 C00167 HDYANYHVCAPMJV-LXQIFKJMSA-N tyrosine 671252 218 6057 C00082 OUYCCCASQSFEME-QMMMGPOBSA-N tryptophan 780482 202 6305 C00078 QIVBCDIJIAJPQS-VIFPVBQESA-N trehalose-6-phosphate 1068812 271 122336 C00689 LABSPYBHMPDTEL-LIZSDCNHSA-N trehalose 948197 191 7427 C01083 HDTRYLNUVZCQOY-LIZSDCNHSA-N trans-4-hydroxyproline 484934 140 5810 C01157 PMMYEEVYMWASQN-DMTCNVIQSA-N tocopherol alpha- 1067809 237 638015 C00376 NCYCYZXNIZJOKI-OVSJKPMPSA-N threonine 408777 218 6288 C00188 AYFVYJQAPQTCCC-GBXIJSLDSA-N threonic acid 497572 292 5460407 C01620 JPIJQSOTBSSVTP-STHAYSLISA-N sucrose 912704 271 5988 C00089 CZMRCDWAGMRECN-UGDNZRGBSA-N succinic acid 370608 247 1110 C00042 KDYFGRWQOYBRFD-UHFFFAOYSA-N stearic acid 787622 117 5281 C01530 QIQXTHQIDYTFRH-UHFFFAOYSA-N spermidine 792924 144 1102 C00315 ATHGHQPFGPMSJY-UHFFFAOYSA-N sorbitol 667922 217 5780 C00794 FBPFZTCFMRRESA-JGWLITMVSA-N serine 395020 218 5951 C00065 MTCFGRXMJLQNBG-REOHCLBHSA-N ribose-5-phosphate 731096 315 439167 C00117 KTVPXOYAKDPRHY-SOOFDHNKSA-N ribonic acid 599680 292 5460677 C01685 QXKAIJAYHKCRRA-BXXZVTAOSA-N ribitol 575497 217 827 C00474 HEBKCHPVOIAQTA-ZXFHETKHSA-N raffinose 1120886 361 439242 C00492 MUPFEKGTMRGPLJ-ZQSKZDJDSA-N pyruvic acid 211668 174 1060 C00022 LCTONWCANYUPML-UHFFFAOYSA-N pyrrole-2-carboxylic acid 394886 240 12473 C05942 WRHZVMBBRYBTKZ-UHFFFAOYSA-N pyrophosphate 327517 110 1023 C00013 XPPKVPWEQAFLFU-UHFFFAOYSA-N putrescine 588119 174 1045 C00138 KIDHWZJUCRJVML-UHFFFAOYSA-N propane-1,3-diol NIST 214380 177 10442 C02457 YPFDHNVEDLHUCE-UHFFFAOYSA-N proline 364523 142 145742 C00148 ONIBWKKTOPOVIA-BYPYZUCNSA-N phytol 761712 143 5280435 C01389 BOTWFXYSPFMFNR-PYDDKJGSSA-N phosphoethanolamine 603912 299 1015 C00346 SUHOOTKUPISOBE-UHFFFAOYSA-N phosphoenolpyruvate 518184 211 58114173 C00074 DTBNBXWJWCWCIK-UHFFFAOYSA-N phosphate 348274 314 1004 C00009 NBIIXXVUZAFLBC-UHFFFAOYSA-N phenylalanine 537804 218 6140 C00079 COLNVLDHVKWLRT-QMMMGPOBSA-N pentitol 563801 307 827 D00061 HEBKCHPVOIAQTA-UHFFFAOYSA-N pentadecanoic acid 674647 117 13849 C16537 WQEPLUUGTLDZJY-UHFFFAOYSA-N pelargonic acid 399229 117 8158 C01601 FBUKVWPVBMHYJY-UHFFFAOYSA-N palmitic acid 713809 313 985 C00249 IPCSVZSSVZVIGE-UHFFFAOYSA-N oxoproline 485935 156 7405 C01879 ODHCTXKNWHHXJC-VKHMYHEASA-N oxalic acid 260513 190 971 C00209 MUBZPKHOEPUJKR-UHFFFAOYSA-N ornithine 594051 174 6262 C00077 AHLPHDHHMVZTML-BYPYZUCNSA-N oleic acid 779120 339 445639 C00712 ZQPPMHVWECSIRJ-KTKRTIGZSA-N octadecanol 755409 327 8221 GLDOVTGHNKAZLK-UHFFFAOYSA-N norvaline 326715 144 65098 C01826 SNDPXSYFESPGGJ-BYPYZUCNSA-N N-methylalanine 285825 130 5288725 C02721 GDFAOVXKHJXLEI-VKHMYHEASA-N nicotinamide 471602 179 936 C00153 DFPAKSUCGFBDDF-UHFFFAOYSA-N N-acetylornithine 697086 174 439232 C00437 JRLGPAXAGHMNOL-LURJTMIESA-N N-acetylmannosamine 735323 319 439281 C00645 OVRNDRQMDRJTHS-ZTVVOAFPSA-N N-acetylglutamate 604748 216 70914 C00624 RFMMMVDNIPUKGG-YFKPBYRVSA-N N-acetylaspartic acid 548028 158 65065 C01042 OTCCIMWXFLJLIA-BYPYZUCNSA-N myristic acid 634414 285 11005 C06424 TUNFSRHWOTWDNC-UHFFFAOYSA-N myo-inositol 730022 305 892 C00137 CDAISMWEOUEBRE-UHFFFAOYSA-N methyl O-D-galactopyranoside 630836 204 94214 C03619 HOVAGTYPODGVJG-VOQCIKJUSA-N methionine 483560 176 6137 C00073 FFEARJCKVFRZRR-BYPYZUCNSA-N methanolphosphate 289520 241 13130 CAAULPUQFIIOTL-UHFFFAOYSA-N maltotriose 1176044 361 439586 C01835 FYGDTMLNYKFZSV-DZOUCCHMSA-N maltose 946601 204 439186 C00208 GUBGYTABKSRVRQ-PICCSMPSSA-N malic acid 463180 233 525 C00711 BJEPYKJPYRNKOW-UHFFFAOYSA-N maleimide 245118 154 10935 C07272 PEEHTFAAVSWFBL-UHFFFAOYSA-N lyxitol 573587 217 439255 C00532 HEBKCHPVOIAQTA-IMJSIDKUSA-N lysine 663483 156 5962 C00047 KDXKERNSBIXSRK-YFKPBYRVSA-N linoleic acid methyl ester 738308 93 5284421 WTTJVINHCBCLGX-NQLNTKRDSA-N linoleic acid 777414 150 5280450 C01595 OYHQOLUKZRVURQ-HZJYTTRNSA-N leucine 345845 158 6106 C00123 ROHFNLRQFUQHCH-YFKPBYRVSA-N lauric acid 547906 117 3893 C02679 POULHZVOKOAJMA-UHFFFAOYSA-N lactulose 929908 204 11333 C07064 JCQLYHFGKNRPGE-FCVZTGTOSA-N lactose 935640 191 440995 C00243 GUBGYTABKSRVRQ-QKKXKWKRSA-N lactic acid 219848 191 612 C01432 JVTAAEKCZFNVCJ-UHFFFAOYSA-N isothreonic acid 489385 292 151152 C00639 JPIJQSOTBSSVTP-GBXIJSLDSA-N isoribose 558730 217 10975657 SRBFZHDQGSBBOR-SOOFDHNKSA-N isoleucine 359251 158 6306 C00407 AGPKZVBTJJNPAG-WHFBIAKZSA-N isocitric acid 617338 245 5318532 C00451 ODBLHEXUDAPZAU-ZAFYKAAXSA-N inulotriose 1131821 361 22833608 C01355 AIHDCSAXVMAMJH-GFBKWZILSA-N inositol-4-monophosphate 845976 315 440043 C03546 INAPMGSXUVUWAF-GFWFORPUSA-N inosine 897434 230 6021 C00294 UGQMRVRMYYASKQ-KQYNXXCUSA-N hydroxylamine 250536 146 787 C00192 AVXURJPOCDRRFD-UHFFFAOYSA-N hydroxycarbamate NIST 325948 278 16639161 DRAJWRKLRBNJRQ-UHFFFAOYSA-M homoserine 443878 218 12647 C00263 UKAUYVFTDYCKQA-VKHMYHEASA-N hexitol 704741 217 453 C00392 FBPFZTCFMRRESA-UHFFFAOYSA-N guanosine 954962 324 6802 C00387 NYHBQMYGNKIUIF-UUOKFMHZSA-N guanidinosuccinate 557299 328 439918 C03139 VVHOUVWJCQOYGG-REOHCLBHSA-N glycyl proline 691357 174 3013625 KZNQNBZMBZJQJO-YFKPBYRVSA-N glycolic acid 227636 177 757 C00160 AEMRFAOFKBGASW-UHFFFAOYSA-N glycine 368707 248 750 C00037 DHMQDGOQFOQNFH-UHFFFAOYSA-N glycerol-alpha-phosphate 590747 357 754 C03189 AWUCVROLDVIAJX-UHFFFAOYSA-N glycerol-3-galactoside 800205 204 16048618 C05401 NHJUPBDCSOGIKX-NTXXKDEISA-N glyceric acid 377495 189 439194 C00258 RBNPOMFGQQGHHO-UWTATZPHSA-N glutathione 761296 213 124886 C00051 RWSXRVCMGQZWBV-WDSKDSINSA-N glutamine 600000 156 5961 C00064 ZDXPYRJPNDTMRX-VKHMYHEASA-N glutamic acid 529100 246 33032 C00025 WHUUTDBJXJRKMK-VKHMYHEASA-N glucose-6-phosphate 810287 387 439427 C01172 NBSCHQHZLSJFNQ-VFUOTHLCSA-N glucose-1-phosphate 594647 217 65533 C00103 HXXFSFRBOHSIMQ-VFUOTHLCSA-N glucose 659798 319 64689 C00221 WQZGKKKJIJFFOK-VFUOTHLCSA-N glucoheptulose 828606 217 5459879 C02076 HSNZZMHEPUFJNZ-SHUUEZRQSA-N galactose-6-phosphate 828102 387 439404 C01113 NBSCHQHZLSJFNQ-SVZMEOIVSA-N galactonic acid 690882 292 128869 C00880 RGHNJXZEOKUKBD-MGCNEYSASA-N galactinol 1048207 204 11727586 C01235 VCWMRQDBPZKXKG-ZNVDUFQESA-N fumaric acid 390016 245 444972 C00122 VZCYOOQTPOCHFL-OWOJBTEDSA-N fructose 639442 307 439709 C02336 RFSUNEUAIZKAJO-ARQDHWQXSA-N ethanolamine 344719 174 700 C00189 HZAXFHJVJLSVMW-UHFFFAOYSA-N erythritol 471922 217 222285 C00503 UNXHWFMMPAWVPI-ZXZARUISSA-N ergosterol 1100305 363 444679 C01694 DNVPQKQSNYMLRS-APGDWVJJSA-N dehydroabietic acid 850374 239 94391 C12078 NFWKVWVWBFBAOV-MISYRCLQSA-N cysteine-glycine 715335 220 439498 C01419 ZUKPVRWZDMRIEO-VKHMYHEASA-N cyclohexylamine 225912 128 7965 C00571 PAFZNILMFXTMIY-UHFFFAOYSA-N citrulline 621404 157 9750 C00327 RHGKLRLOHDJJDR-BYPYZUCNSA-N citric acid 615341 273 311 C00158 KRKNYBCHXYNGOX-UHFFFAOYSA-N capric acid 452386 229 2969 C01571 GHVNFZFCNZKVNT-UHFFFAOYSA-N beta-alanine 435564 248 239 C00099 UCMIRNVEIXFBKS-UHFFFAOYSA-N benzoic acid 339214 179 243 C00180 WPYMKLBDIGXBTP-UHFFFAOYSA-N aspartic acid 480387 232 5960 C00049 CKLJMWTZIZZHCS-REOHCLBHSA-N asparagine 553078 188 6267 C00152 DCXYFEDJOCDNAF-REOHCLBHSA-N arachidic acid 856421 117 10467 C06425 VKOBVWXKNCXXDE-UHFFFAOYSA-N aminomalonate 455754 218 100714 C00872 JINBYESILADKFW-UHFFFAOYSA-N alpha-ketoglutarate 507392 198 51 C00026 KPGXRSRHYNQIFN-UHFFFAOYSA-N alpha-aminoadipic acid 573295 260 92136 C00956 OYIFNHCXNCRBQI-BYPYZUCNSA-N alanine 243971 116 5950 C00041 QNAYBMKLOCPYGJ-REOHCLBHSA-N adenosine-5-monophosphate 1038688 169 6083 C00020 UDMBCSSLTHHNCD-KQYNXXCUSA-N adenosine 918039 236 60961 C00212 OIRDTQYFTABQOQ-KQYNXXCUSA-N adenine 646701 264 190 C00147 GFFGJBXGBJISGV-UHFFFAOYSA-N aconitic acid 586815 229 643757 C00417 GTZCVFVGUGFEME-IWQZZHSRSA-N 5-methoxytryptamine 864466 174 1833 C05659 JTEJPPKMYBDEMY-UHFFFAOYSA-N 5'-deoxy-5'-methylthioadenosine 967036 236 439176 C00170 WUUGFSXJNOTRMR-IOSLPCCCSA-N 4-hydroxybenzoate 537925 223 135 C00156 FJKROLUGYXJWQN-UHFFFAOYSA-N 3-phosphoglycerate 610734 227 724 C00597 OSJPPGNTCRNQQC-UHFFFAOYSA-N 2-ketoisocaproic acid 310761 89 70 C00233 BKAJNAXTPSGJCU-UHFFFAOYSA-N 2-ketoglucose dimethylacetal NIST 456913 234 159630 DCNMIDLYWOTSGK-HSUXUTPPSA-N 2-hydroxyglutaric acid 506306 247 43 C02630 HWXBTNAVRSUOJR-UHFFFAOYSA-N 2,5-dihydroxypyrazine NIST 397526 241 23368901 USHRADXTTYICIJ-UHFFFAOYSA-N 1-monopalmitin 901749 129 14900 C01885 QHZLMUACJMDIAE-UHFFFAOYSA-N 1-monoolein 955584 129 5283468 RZRNAYUHWVFMIP-KTKRTIGZSA-N 1,5-anhydroglucitol 478275 101 64960 C07326 MPCAJMNYNOGXPB-SLPGGIOYSA-N 1,2-anhydro-myo-inositol NIST 651472 318 119054 ZHMWOVGZCINIHW-FTYOSCRSSA-N METABOLITES_END #END