#METABOLOMICS WORKBENCH michaelsa93_20170622_093037 DATATRACK_ID:1073 STUDY_ID:ST000660 ANALYSIS_ID:AN001522 PROJECT_ID:PR000461 VERSION 1 CREATED_ON February 22, 2018, 1:02 pm #PROJECT PR:PROJECT_TITLE Omega-6 and omega-3 oxylipins are implicated in soybean oil-induced obesity in PR:PROJECT_TITLE mice PR:PROJECT_SUMMARY In this study we have compared the metabolic effects of conventional soybean oil PR:PROJECT_SUMMARY to those of genetically modified Plenish soybean oil, that is low in linoleic PR:PROJECT_SUMMARY acid and high in oleic acid. This work builds on our previous study showing that PR:PROJECT_SUMMARY soybean oil, rich in polyunsaturated fats, is more obesogenic and diabetogenic PR:PROJECT_SUMMARY than coconut oil, rich in saturated fats (PMID: 26200659). Here, in order to PR:PROJECT_SUMMARY elucidate the mechanisms responsible for soybean oil induced obesity, we have PR:PROJECT_SUMMARY performed the first ever metabolomics (in plasma and liver) and proteomics on PR:PROJECT_SUMMARY the livers of mice fed the two soybean oil diets (plus those fed a high coconut PR:PROJECT_SUMMARY oil and Viv chow diet). Our results show that the new high oleic soybean oil PR:PROJECT_SUMMARY induces less obesity and adiposity than conventional soybean oil, but can cause PR:PROJECT_SUMMARY hepatomegaly and liver dysfunction. Metabolomic analysis reveals that the PR:PROJECT_SUMMARY hepatic and plasma metabolic profiles differ considerably between the two PR:PROJECT_SUMMARY soybean oils. Hepatic C18 oxylipin metabolites of omega-6 (ω6) and omega-3 PR:PROJECT_SUMMARY (ω3) fatty acids (linoleic and α-linolenic acid, respectively) in the PR:PROJECT_SUMMARY cytochrome P450/soluble epoxide hydrolase pathway were found to correlate PR:PROJECT_SUMMARY positively with obesity. PR:INSTITUTE University of California, Riverside PR:DEPARTMENT Cell Biology and Neuroscience PR:LAST_NAME Sladek PR:FIRST_NAME Frances PR:ADDRESS 2115 Biological Sciences Building,University of California, Riverside, CA PR:ADDRESS 92521-0314 PR:EMAIL frances.sladek@ucr.edu PR:PHONE 951-827-2264 #STUDY ST:STUDY_TITLE Omega-6 and omega-3 oxylipins are implicated in soybean oil-induced obesity in ST:STUDY_TITLE mice (part I) ST:STUDY_SUMMARY In this study we have compared the metabolic effects of conventional soybean oil ST:STUDY_SUMMARY to those of genetically modified Plenish soybean oil, that is low in linoleic ST:STUDY_SUMMARY acid and high in oleic acid. This work builds on our previous study showing that ST:STUDY_SUMMARY soybean oil, rich in polyunsaturated fats, is more obesogenic and diabetogenic ST:STUDY_SUMMARY than coconut oil, rich in saturated fats (PMID: 26200659). Here, in order to ST:STUDY_SUMMARY elucidate the mechanisms responsible for soybean oil induced obesity, we have ST:STUDY_SUMMARY performed the first ever metabolomics (in plasma and liver) and proteomics on ST:STUDY_SUMMARY the livers of mice fed the two soybean oil diets (plus those fed a high coconut ST:STUDY_SUMMARY oil and Viv chow diet). Our results show that the new high oleic soybean oil ST:STUDY_SUMMARY induces less obesity and adiposity than conventional soybean oil, but can cause ST:STUDY_SUMMARY hepatomegaly and liver dysfunction. Metabolomic analysis reveals that the ST:STUDY_SUMMARY hepatic and plasma metabolic profiles differ considerably between the two ST:STUDY_SUMMARY soybean oils. Hepatic C18 oxylipin metabolites of omega-6 (ω6) and omega-3 ST:STUDY_SUMMARY (ω3) fatty acids (linoleic and α-linolenic acid, respectively) in the ST:STUDY_SUMMARY cytochrome P450/soluble epoxide hydrolase pathway were found to correlate ST:STUDY_SUMMARY positively with obesity. 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 Animal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN C57/BL6N SU:GENDER Male SU:ANIMAL_HOUSING SPF facility SU:ANIMAL_LIGHT_CYCLE 12:12 h light-dark cycle SU:ANIMAL_FEED Ad libitum SU:ANIMAL_WATER Ad libitum #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS PM D4-16 e1 141002actsa23_1 Treatment*:WT C57-Bl6 | Genotype:HFD | TIME_POINT:24 weeks Tissue Weight (mg)=3.75 SUBJECT_SAMPLE_FACTORS PM D4-16 e2 141001actsa26_1 Treatment*:WT C57-Bl6 | Genotype:HFD | TIME_POINT:24 weeks Tissue Weight (mg)=6.49 SUBJECT_SAMPLE_FACTORS PM D4-16 e3 141001actsa29_1 Treatment*:WT C57-Bl6 | Genotype:HFD | TIME_POINT:24 weeks Tissue Weight (mg)=6.93 SUBJECT_SAMPLE_FACTORS PM D4-16 e4 141001actsa16_1 Treatment*:WT C57-Bl6 | Genotype:HFD | TIME_POINT:24 weeks Tissue Weight (mg)=4.19 SUBJECT_SAMPLE_FACTORS PM D4-18 e1 141002actsa09_1 Treatment*:WT C57-Bl6 | Genotype:HFD | TIME_POINT:24 weeks Tissue Weight (mg)=7.82 SUBJECT_SAMPLE_FACTORS PM D4-18 e2 141001actsa46_1 Treatment*:WT C57-Bl6 | Genotype:HFD | TIME_POINT:24 weeks Tissue Weight (mg)=8.34 SUBJECT_SAMPLE_FACTORS PM D4-18 e3 141001actsa35_1 Treatment*:WT C57-Bl6 | Genotype:HFD | TIME_POINT:24 weeks Tissue Weight (mg)=7.38 SUBJECT_SAMPLE_FACTORS PM D4-18 e4 141002actsa25_1 Treatment*:WT C57-Bl6 | Genotype:HFD | TIME_POINT:24 weeks Tissue Weight (mg)=5.22 SUBJECT_SAMPLE_FACTORS PM a7 D4-2 e1 141002actsa27_1 Treatment*:HMZ a7 | Genotype:HFD | TIME_POINT:35 weeks Tissue Weight (mg)=4.09 SUBJECT_SAMPLE_FACTORS PM a7 D4-2 e2 141001actsa10_1 Treatment*:HMZ a7 | Genotype:HFD | TIME_POINT:35 weeks Tissue Weight (mg)=5.63 SUBJECT_SAMPLE_FACTORS PM a7 D4-2 e3 141002actsa05_1 Treatment*:HMZ a7 | Genotype:HFD | TIME_POINT:35 weeks Tissue Weight (mg)=4.41 SUBJECT_SAMPLE_FACTORS PM a7 D4-2 e4 141002actsa21_1 Treatment*:HMZ a7 | Genotype:HFD | TIME_POINT:35 weeks Tissue Weight (mg)=5.9 SUBJECT_SAMPLE_FACTORS PM a7 D4-4 e1 141002actsa19_1 Treatment*:HMZ a7 | Genotype:HFD | TIME_POINT:35 weeks Tissue Weight (mg)=3.5 SUBJECT_SAMPLE_FACTORS PM a7 D4-4 e2 141001actsa24_1 Treatment*:HMZ a7 | Genotype:HFD | TIME_POINT:35 weeks Tissue Weight (mg)=4.91 SUBJECT_SAMPLE_FACTORS PM a7 D4-4 e3 141002actsa16_1 Treatment*:HMZ a7 | Genotype:HFD | TIME_POINT:35 weeks Tissue Weight (mg)=3.27 SUBJECT_SAMPLE_FACTORS PM a7 D4-4 e4 141002actsa30_1 Treatment*:HMZ a7 | Genotype:HFD | TIME_POINT:35 weeks Tissue Weight (mg)=5.55 SUBJECT_SAMPLE_FACTORS PM D4-10 e1 141002actsa28_1 Treatment*:WT C57-Bl6 | Genotype:HFD | TIME_POINT:35 weeks Tissue Weight (mg)=5.14 SUBJECT_SAMPLE_FACTORS PM D4-10 e2 141001actsa37_1 Treatment*:WT C57-Bl6 | Genotype:HFD | TIME_POINT:35 weeks Tissue Weight (mg)=5.95 SUBJECT_SAMPLE_FACTORS PM D4-10 e3 141001actsa31_1 Treatment*:WT C57-Bl6 | Genotype:HFD | TIME_POINT:35 weeks Tissue Weight (mg)=6.24 SUBJECT_SAMPLE_FACTORS PM D4-11 e1 141002actsa01_1 Treatment*:WT C57-Bl6 | Genotype:HFD | TIME_POINT:35 weeks Tissue Weight (mg)=4.25 SUBJECT_SAMPLE_FACTORS PM D4-11 e3 141002actsa03_1 Treatment*:WT C57-Bl6 | Genotype:HFD | TIME_POINT:35 weeks Tissue Weight (mg)=4.9 SUBJECT_SAMPLE_FACTORS PM D4-9 e1 141002actsa31_1 Treatment*:WT C57-Bl6 | Genotype:HFD | TIME_POINT:35 weeks Tissue Weight (mg)=3.78 SUBJECT_SAMPLE_FACTORS PM D4-9 e2 141001actsa19_1 Treatment*:WT C57-Bl6 | Genotype:HFD | TIME_POINT:35 weeks Tissue Weight (mg)=3.27 SUBJECT_SAMPLE_FACTORS PM D4-9 e3 141001actsa18_1 Treatment*:WT C57-Bl6 | Genotype:HFD | TIME_POINT:35 weeks Tissue Weight (mg)=4.66 SUBJECT_SAMPLE_FACTORS PM D3-17 e1 141001actsa36_1 Treatment*:WT C57-Bl6 | Genotype:LA-HFD | TIME_POINT:24 weeks Tissue Weight (mg)=4.2 SUBJECT_SAMPLE_FACTORS PM D3-17 e2 141001actsa32_1 Treatment*:WT C57-Bl6 | Genotype:LA-HFD | TIME_POINT:24 weeks Tissue Weight (mg)=4.46 SUBJECT_SAMPLE_FACTORS PM D3-17 e3 141001actsa22_1 Treatment*:WT C57-Bl6 | Genotype:LA-HFD | TIME_POINT:24 weeks Tissue Weight (mg)=5.61 SUBJECT_SAMPLE_FACTORS PM D3-17 e4 141002actsa26_1 Treatment*:WT C57-Bl6 | Genotype:LA-HFD | TIME_POINT:24 weeks Tissue Weight (mg)=4.2 SUBJECT_SAMPLE_FACTORS PM D3-18 e1 141002actsa22_1 Treatment*:WT C57-Bl6 | Genotype:LA-HFD | TIME_POINT:24 weeks Tissue Weight (mg)=4.64 SUBJECT_SAMPLE_FACTORS PM D3-18 e2 141001actsa27_1 Treatment*:WT C57-Bl6 | Genotype:LA-HFD | TIME_POINT:24 weeks Tissue Weight (mg)=4.86 SUBJECT_SAMPLE_FACTORS PM D3-18 e3 141001actsa23_1 Treatment*:WT C57-Bl6 | Genotype:LA-HFD | TIME_POINT:24 weeks Tissue Weight (mg)=7.82 SUBJECT_SAMPLE_FACTORS PM D3-18 e4 141002actsa02_1 Treatment*:WT C57-Bl6 | Genotype:LA-HFD | TIME_POINT:24 weeks Tissue Weight (mg)=6.38 SUBJECT_SAMPLE_FACTORS PM a7 D3-1 e3 141002actsa06_1 Treatment*:HMZ a7 | Genotype:LA-HFD | TIME_POINT:35 weeks Tissue Weight (mg)=4.15 SUBJECT_SAMPLE_FACTORS PM a7 D3-4 e2 141001actsa48_1 Treatment*:HMZ a7 | Genotype:LA-HFD | TIME_POINT:35 weeks Tissue Weight (mg)=5.7 SUBJECT_SAMPLE_FACTORS PM a7 D3-4 e4 141002actsa15_1 Treatment*:HMZ a7 | Genotype:LA-HFD | TIME_POINT:35 weeks Tissue Weight (mg)=4.24 SUBJECT_SAMPLE_FACTORS PM a7 D3-5 e1 141001actsa30_1 Treatment*:HMZ a7 | Genotype:LA-HFD | TIME_POINT:35 weeks Tissue Weight (mg)=5.03 SUBJECT_SAMPLE_FACTORS PM a7 D3-5 e2 141001actsa49_1 Treatment*:HMZ a7 | Genotype:LA-HFD | TIME_POINT:35 weeks Tissue Weight (mg)=3.5 SUBJECT_SAMPLE_FACTORS PM a7 D3-5 e3 141001actsa05_1 Treatment*:HMZ a7 | Genotype:LA-HFD | TIME_POINT:35 weeks Tissue Weight (mg)=3.95 SUBJECT_SAMPLE_FACTORS PM a7 D3-5 e4 141002actsa17_1 Treatment*:HMZ a7 | Genotype:LA-HFD | TIME_POINT:35 weeks Tissue Weight (mg)=4.36 SUBJECT_SAMPLE_FACTORS PM a7 D3-5 e5 141002actsa12_1 Treatment*:HMZ a7 | Genotype:LA-HFD | TIME_POINT:35 weeks Tissue Weight (mg)=4.74 SUBJECT_SAMPLE_FACTORS PM D3-10 e1 141001actsa13_1 Treatment*:WT C57-Bl6 | Genotype:LA-HFD | TIME_POINT:35 weeks Tissue Weight (mg)=5.21 SUBJECT_SAMPLE_FACTORS PM D3-10 e4 141001actsa41_1 Treatment*:WT C57-Bl6 | Genotype:LA-HFD | TIME_POINT:35 weeks Tissue Weight (mg)=4.74 SUBJECT_SAMPLE_FACTORS PM D3-11 e1 141002actsa24_1 Treatment*:WT C57-Bl6 | Genotype:LA-HFD | TIME_POINT:35 weeks Tissue Weight (mg)=6.01 SUBJECT_SAMPLE_FACTORS PM D3-11 e2 141001actsa50_1 Treatment*:WT C57-Bl6 | Genotype:LA-HFD | TIME_POINT:35 weeks Tissue Weight (mg)=3.57 SUBJECT_SAMPLE_FACTORS PM D3-11 e3 141001actsa43_1 Treatment*:WT C57-Bl6 | Genotype:LA-HFD | TIME_POINT:35 weeks Tissue Weight (mg)=3.94 SUBJECT_SAMPLE_FACTORS PM D3-12 e1 141002actsa10_1 Treatment*:WT C57-Bl6 | Genotype:LA-HFD | TIME_POINT:35 weeks Tissue Weight (mg)=4.33 SUBJECT_SAMPLE_FACTORS PM D3-12 e3 141001actsa14_1 Treatment*:WT C57-Bl6 | Genotype:LA-HFD | TIME_POINT:35 weeks Tissue Weight (mg)=4.35 SUBJECT_SAMPLE_FACTORS PM D3-13 e3 141001actsa20_1 Treatment*:WT C57-Bl6 | Genotype:LA-HFD | TIME_POINT:35 weeks Tissue Weight (mg)=5.74 SUBJECT_SAMPLE_FACTORS PM PL-4 e1 141001actsa08_1 Treatment*:WT C57-Bl6 | Genotype:PL-HFD | TIME_POINT:24 weeks Tissue Weight (mg)=4.09 SUBJECT_SAMPLE_FACTORS PM PL-4 e2 141001actsa42_1 Treatment*:WT C57-Bl6 | Genotype:PL-HFD | TIME_POINT:24 weeks Tissue Weight (mg)=7.85 SUBJECT_SAMPLE_FACTORS PM PL-4 e3 141002actsa32_1 Treatment*:WT C57-Bl6 | Genotype:PL-HFD | TIME_POINT:24 weeks Tissue Weight (mg)=4.76 SUBJECT_SAMPLE_FACTORS PM PL-4 e4 141001actsa02_1 Treatment*:WT C57-Bl6 | Genotype:PL-HFD | TIME_POINT:24 weeks Tissue Weight (mg)=6.06 SUBJECT_SAMPLE_FACTORS PM PL-5 e1 141001actsa25_1 Treatment*:WT C57-Bl6 | Genotype:PL-HFD | TIME_POINT:24 weeks Tissue Weight (mg)=5.59 SUBJECT_SAMPLE_FACTORS PM PL-5 e2 141001actsa03_1 Treatment*:WT C57-Bl6 | Genotype:PL-HFD | TIME_POINT:24 weeks Tissue Weight (mg)=3.88 SUBJECT_SAMPLE_FACTORS PM PL-5 e3 141002actsa07_2 Treatment*:WT C57-Bl6 | Genotype:PL-HFD | TIME_POINT:24 weeks Tissue Weight (mg)=4.36 SUBJECT_SAMPLE_FACTORS PM PL-5 e4 141001actsa09_1 Treatment*:WT C57-Bl6 | Genotype:PL-HFD | TIME_POINT:24 weeks Tissue Weight (mg)=7.26 SUBJECT_SAMPLE_FACTORS PM 14 e1 141002actsa13_1 Treatment*:WT C57-Bl6 | Genotype:Viv chow | TIME_POINT:24 weeks Tissue Weight (mg)=6.39 SUBJECT_SAMPLE_FACTORS PM 14 e2 141001actsa44_1 Treatment*:WT C57-Bl6 | Genotype:Viv chow | TIME_POINT:24 weeks Tissue Weight (mg)=5.1 SUBJECT_SAMPLE_FACTORS PM 14 e3 141001actsa07_1 Treatment*:WT C57-Bl6 | Genotype:Viv chow | TIME_POINT:24 weeks Tissue Weight (mg)=7.32 SUBJECT_SAMPLE_FACTORS PM 14 e4 141002actsa04_1 Treatment*:WT C57-Bl6 | Genotype:Viv chow | TIME_POINT:24 weeks Tissue Weight (mg)=6.14 SUBJECT_SAMPLE_FACTORS PM 16 e1 141001actsa17_1 Treatment*:WT C57-Bl6 | Genotype:Viv chow | TIME_POINT:24 weeks Tissue Weight (mg)=6.75 SUBJECT_SAMPLE_FACTORS PM 16 e2 141002actsa29_1 Treatment*:WT C57-Bl6 | Genotype:Viv chow | TIME_POINT:24 weeks Tissue Weight (mg)=4.6 SUBJECT_SAMPLE_FACTORS PM 16 e4 141001actsa28_1 Treatment*:WT C57-Bl6 | Genotype:Viv chow | TIME_POINT:24 weeks Tissue Weight (mg)=4.33 SUBJECT_SAMPLE_FACTORS PM a7 V-1 e2 141001actsa06_1 Treatment*:HMZ a7 | Genotype:Viv chow | TIME_POINT:35 weeks Tissue Weight (mg)=5.04 SUBJECT_SAMPLE_FACTORS PM a7 V-1 e3 141001actsa12_1 Treatment*:HMZ a7 | Genotype:Viv chow | TIME_POINT:35 weeks Tissue Weight (mg)=4.38 SUBJECT_SAMPLE_FACTORS PM a7 V-1 e4 141002actsa14_1 Treatment*:HMZ a7 | Genotype:Viv chow | TIME_POINT:35 weeks Tissue Weight (mg)=5.07 SUBJECT_SAMPLE_FACTORS PM a7 V-2 e1 141002actsa33_1 Treatment*:HMZ a7 | Genotype:Viv chow | TIME_POINT:35 weeks Tissue Weight (mg)=6.08 SUBJECT_SAMPLE_FACTORS PM a7 V-2 e2 141001actsa39_1 Treatment*:HMZ a7 | Genotype:Viv chow | TIME_POINT:35 weeks Tissue Weight (mg)=6.61 SUBJECT_SAMPLE_FACTORS PM a7 V-3 e1 141001actsa01_1 Treatment*:HMZ a7 | Genotype:Viv chow | TIME_POINT:35 weeks Tissue Weight (mg)=4.16 SUBJECT_SAMPLE_FACTORS PM a7 V-3 e2 141002actsa20_1 Treatment*:HMZ a7 | Genotype:Viv chow | TIME_POINT:35 weeks Tissue Weight (mg)=4.08 SUBJECT_SAMPLE_FACTORS PM a7 V-3 e3 141001actsa04_1 Treatment*:HMZ a7 | Genotype:Viv chow | TIME_POINT:35 weeks Tissue Weight (mg)=3.1 SUBJECT_SAMPLE_FACTORS PM 10 e1 141001actsa15_1 Treatment*:WT C57-Bl6 | Genotype:Viv chow | TIME_POINT:35 weeks Tissue Weight (mg)=5.61 SUBJECT_SAMPLE_FACTORS PM 10 e2 141002actsa08_1 Treatment*:WT C57-Bl6 | Genotype:Viv chow | TIME_POINT:35 weeks Tissue Weight (mg)=6.95 SUBJECT_SAMPLE_FACTORS PM 10 e3 141001actsa40_1 Treatment*:WT C57-Bl6 | Genotype:Viv chow | TIME_POINT:35 weeks Tissue Weight (mg)=4.21 SUBJECT_SAMPLE_FACTORS PM 10 e4 141001actsa47_1 Treatment*:WT C57-Bl6 | Genotype:Viv chow | TIME_POINT:35 weeks Tissue Weight (mg)=5.97 SUBJECT_SAMPLE_FACTORS PM 9 e1 141001actsa33_1 Treatment*:WT C57-Bl6 | Genotype:Viv chow | TIME_POINT:35 weeks Tissue Weight (mg)=4.24 SUBJECT_SAMPLE_FACTORS PM 9 e2 141001actsa11_1 Treatment*:WT C57-Bl6 | Genotype:Viv chow | TIME_POINT:35 weeks Tissue Weight (mg)=5.07 SUBJECT_SAMPLE_FACTORS PM 9 e3 141001actsa38_1 Treatment*:WT C57-Bl6 | Genotype:Viv chow | TIME_POINT:35 weeks Tissue Weight (mg)=4.29 SUBJECT_SAMPLE_FACTORS PM 9 e4 141001actsa34_1 Treatment*:WT C57-Bl6 | Genotype:Viv chow | TIME_POINT:35 weeks Tissue Weight (mg)=4.86 #COLLECTION CO:COLLECTION_SUMMARY Liver tissue from mice on the diets for 24 weeks for metabolomic analysis was CO:COLLECTION_SUMMARY collected, rinsed in cold PBS, excess fluid was blotted with a kim-wipe and CO:COLLECTION_SUMMARY tissue was immediately snap frozen in liquid nitrogen before storage at -80°C. CO:COLLECTION_SUMMARY Blood was collected by cardiac puncture and centrifuged at 9 rcf for 5 min at CO:COLLECTION_SUMMARY 4°C. Plasma was stored immediately at -20°C. #TREATMENT TR:TREATMENT_SUMMARY Male C57/BL6N mice weaned at 3weeks of age were randomly assigned to one of the TR:TREATMENT_SUMMARY four diets: 1) VIV chow: normal rodent chow, low in fat and high in fiber 2) TR:TREATMENT_SUMMARY HFD: 40 kcal% coconut oil 3) LA-HFD: 40 kcal% total fat soybean oil diet (21 TR:TREATMENT_SUMMARY kcal% from coconut oil and 19 kcal% from soybean oil) 4) PL-HFD: 40 kcal% total TR:TREATMENT_SUMMARY fat Plenish oil diet (21 kcal% from coconut oil and 19 kcal% from Plenish oil) #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 1. Switch on bath to pre-cool at –20°C (±2°C validity temperature range) 2. SP:SAMPLEPREP_SUMMARY Gently rotate or aspirate the blood samples for about 10s to obtain a SP:SAMPLEPREP_SUMMARY homogenised sample. 3. Aliquot 30μl of plasma sample to a 1.0 mL extraction SP:SAMPLEPREP_SUMMARY solution. The extraction solution has to be prechilled using the ThermoElectron SP:SAMPLEPREP_SUMMARY Neslab RTE 740 cooling bath set to -20°C. 4. Vortex the sample for about 10s SP:SAMPLEPREP_SUMMARY and shake for 5 min at 4°C using the Orbital Mixing Chilling/Heating Plate. If SP:SAMPLEPREP_SUMMARY you are using more than one sample, keep the rest of the sample on ice (chilled SP:SAMPLEPREP_SUMMARY at <0°C with sodium chloride). 5. Centrifuge samples for 2min at 14000 rcf SP:SAMPLEPREP_SUMMARY using the centrifuge Eppendorf 5415 D. 6. Aliquot two 450μL portions of the SP:SAMPLEPREP_SUMMARY supernatant. One for analysis and one for a backup sample. Store the backup SP:SAMPLEPREP_SUMMARY aliquot in -20°C freezer. 7. Evaporate one 450μL aliquots of the sample in the SP:SAMPLEPREP_SUMMARY Labconco Centrivap cold trap concentrator to complete dryness. 8. The dried SP:SAMPLEPREP_SUMMARY aliquot is then re-suspended with 450 μL 50% acetonitrile (degassed as given SP:SAMPLEPREP_SUMMARY above). 9. Centrifuged for 2 min at 14000 rcf using the centrifuge Eppendorf SP:SAMPLEPREP_SUMMARY 5415. 10. Remove supernatant to a new Eppendorf tube. 11. Evaporate the SP:SAMPLEPREP_SUMMARY supernatant to dryness in the Labconco Centrivap cold trap concentrator. 12. SP:SAMPLEPREP_SUMMARY Submit to derivatization. SP:SAMPLEPREP_PROTOCOL_FILENAME SOP_Sample_preparation_of_blood_plasma_or_serum_samples_for_GCTOF_analysis.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 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: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:RANDOMIZATION_ORDER Excel generated #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Varian 210-MS GC Ion Trap MS:INSTRUMENT_TYPE GC Ion Trap 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 ST000660_AN001522_Results.txt UNITS:Counts #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Counts MS_METABOLITE_DATA_START Samples 141002actsa23_1 141001actsa26_1 141001actsa29_1 141001actsa16_1 141002actsa09_1 141001actsa46_1 141001actsa35_1 141002actsa25_1 141002actsa27_1 141001actsa10_1 141002actsa05_1 141002actsa21_1 141002actsa19_1 141001actsa24_1 141002actsa16_1 141002actsa30_1 141002actsa28_1 141001actsa37_1 141001actsa31_1 141002actsa01_1 141002actsa03_1 141002actsa31_1 141001actsa19_1 141001actsa18_1 141001actsa36_1 141001actsa32_1 141001actsa22_1 141002actsa26_1 141002actsa22_1 141001actsa27_1 141001actsa23_1 141002actsa02_1 141002actsa06_1 141001actsa48_1 141002actsa15_1 141001actsa30_1 141001actsa49_1 141001actsa05_1 141002actsa17_1 141002actsa12_1 141001actsa13_1 141001actsa41_1 141002actsa24_1 141001actsa50_1 141001actsa43_1 141002actsa10_1 141001actsa14_1 141001actsa20_1 141001actsa08_1 141001actsa42_1 141002actsa32_1 141001actsa02_1 141001actsa25_1 141001actsa03_1 141002actsa07_2 141001actsa09_1 141002actsa13_1 141001actsa44_1 141001actsa07_1 141002actsa04_1 141001actsa17_1 141002actsa29_1 141001actsa28_1 141001actsa06_1 141001actsa12_1 141002actsa14_1 141002actsa33_1 141001actsa39_1 141001actsa01_1 141002actsa20_1 141001actsa04_1 141001actsa15_1 141002actsa08_1 141001actsa40_1 141001actsa47_1 141001actsa33_1 141001actsa11_1 141001actsa38_1 141001actsa34_1 Factors Treatment*:WT C57-Bl6 | Genotype:HFD | TIME_POINT:24 weeks Treatment*:WT C57-Bl6 | Genotype:HFD | TIME_POINT:24 weeks Treatment*:WT C57-Bl6 | Genotype:HFD | TIME_POINT:24 weeks Treatment*:WT C57-Bl6 | Genotype:HFD | TIME_POINT:24 weeks Treatment*:WT C57-Bl6 | Genotype:HFD | TIME_POINT:24 weeks Treatment*:WT C57-Bl6 | Genotype:HFD | TIME_POINT:24 weeks Treatment*:WT C57-Bl6 | Genotype:HFD | TIME_POINT:24 weeks Treatment*:WT C57-Bl6 | Genotype:HFD | TIME_POINT:24 weeks Treatment*:HMZ a7 | Genotype:HFD | TIME_POINT:35 weeks Treatment*:HMZ a7 | Genotype:HFD | TIME_POINT:35 weeks Treatment*:HMZ a7 | Genotype:HFD | TIME_POINT:35 weeks Treatment*:HMZ a7 | Genotype:HFD | TIME_POINT:35 weeks Treatment*:HMZ a7 | Genotype:HFD | TIME_POINT:35 weeks Treatment*:HMZ a7 | Genotype:HFD | TIME_POINT:35 weeks Treatment*:HMZ a7 | Genotype:HFD | TIME_POINT:35 weeks Treatment*:HMZ a7 | Genotype:HFD | TIME_POINT:35 weeks Treatment*:WT C57-Bl6 | Genotype:HFD | TIME_POINT:35 weeks Treatment*:WT C57-Bl6 | Genotype:HFD | TIME_POINT:35 weeks Treatment*:WT C57-Bl6 | Genotype:HFD | TIME_POINT:35 weeks Treatment*:WT C57-Bl6 | Genotype:HFD | TIME_POINT:35 weeks Treatment*:WT C57-Bl6 | Genotype:HFD | TIME_POINT:35 weeks Treatment*:WT C57-Bl6 | Genotype:HFD | TIME_POINT:35 weeks Treatment*:WT C57-Bl6 | Genotype:HFD | TIME_POINT:35 weeks Treatment*:WT C57-Bl6 | Genotype:HFD | TIME_POINT:35 weeks Treatment*:WT C57-Bl6 | Genotype:LA-HFD | TIME_POINT:24 weeks Treatment*:WT C57-Bl6 | Genotype:LA-HFD | TIME_POINT:24 weeks Treatment*:WT C57-Bl6 | Genotype:LA-HFD | TIME_POINT:24 weeks Treatment*:WT C57-Bl6 | Genotype:LA-HFD | TIME_POINT:24 weeks Treatment*:WT C57-Bl6 | Genotype:LA-HFD | TIME_POINT:24 weeks Treatment*:WT C57-Bl6 | Genotype:LA-HFD | TIME_POINT:24 weeks Treatment*:WT C57-Bl6 | Genotype:LA-HFD | TIME_POINT:24 weeks Treatment*:WT C57-Bl6 | Genotype:LA-HFD | TIME_POINT:24 weeks Treatment*:HMZ a7 | Genotype:LA-HFD | TIME_POINT:35 weeks Treatment*:HMZ a7 | Genotype:LA-HFD | TIME_POINT:35 weeks Treatment*:HMZ a7 | Genotype:LA-HFD | TIME_POINT:35 weeks Treatment*:HMZ a7 | Genotype:LA-HFD | TIME_POINT:35 weeks Treatment*:HMZ a7 | Genotype:LA-HFD | TIME_POINT:35 weeks Treatment*:HMZ a7 | Genotype:LA-HFD | TIME_POINT:35 weeks Treatment*:HMZ a7 | Genotype:LA-HFD | TIME_POINT:35 weeks Treatment*:HMZ a7 | Genotype:LA-HFD | TIME_POINT:35 weeks Treatment*:WT C57-Bl6 | Genotype:LA-HFD | TIME_POINT:35 weeks Treatment*:WT C57-Bl6 | Genotype:LA-HFD | TIME_POINT:35 weeks Treatment*:WT C57-Bl6 | Genotype:LA-HFD | TIME_POINT:35 weeks Treatment*:WT C57-Bl6 | Genotype:LA-HFD | TIME_POINT:35 weeks Treatment*:WT C57-Bl6 | Genotype:LA-HFD | TIME_POINT:35 weeks Treatment*:WT C57-Bl6 | Genotype:LA-HFD | TIME_POINT:35 weeks Treatment*:WT C57-Bl6 | Genotype:LA-HFD | TIME_POINT:35 weeks Treatment*:WT C57-Bl6 | Genotype:LA-HFD | TIME_POINT:35 weeks Treatment*:WT C57-Bl6 | Genotype:PL-HFD | TIME_POINT:24 weeks Treatment*:WT C57-Bl6 | Genotype:PL-HFD | TIME_POINT:24 weeks Treatment*:WT C57-Bl6 | Genotype:PL-HFD | TIME_POINT:24 weeks Treatment*:WT C57-Bl6 | Genotype:PL-HFD | TIME_POINT:24 weeks Treatment*:WT C57-Bl6 | Genotype:PL-HFD | TIME_POINT:24 weeks Treatment*:WT C57-Bl6 | Genotype:PL-HFD | TIME_POINT:24 weeks Treatment*:WT C57-Bl6 | Genotype:PL-HFD | TIME_POINT:24 weeks Treatment*:WT C57-Bl6 | Genotype:PL-HFD | TIME_POINT:24 weeks Treatment*:WT C57-Bl6 | Genotype:Viv chow | TIME_POINT:24 weeks Treatment*:WT C57-Bl6 | Genotype:Viv chow | TIME_POINT:24 weeks Treatment*:WT C57-Bl6 | Genotype:Viv chow | TIME_POINT:24 weeks Treatment*:WT C57-Bl6 | Genotype:Viv chow | TIME_POINT:24 weeks Treatment*:WT C57-Bl6 | Genotype:Viv chow | TIME_POINT:24 weeks Treatment*:WT C57-Bl6 | Genotype:Viv chow | TIME_POINT:24 weeks Treatment*:WT C57-Bl6 | Genotype:Viv chow | TIME_POINT:24 weeks Treatment*:HMZ a7 | Genotype:Viv chow | TIME_POINT:35 weeks Treatment*:HMZ a7 | Genotype:Viv chow | TIME_POINT:35 weeks Treatment*:HMZ a7 | Genotype:Viv chow | TIME_POINT:35 weeks Treatment*:HMZ a7 | Genotype:Viv chow | TIME_POINT:35 weeks Treatment*:HMZ a7 | Genotype:Viv chow | TIME_POINT:35 weeks Treatment*:HMZ a7 | Genotype:Viv chow | TIME_POINT:35 weeks Treatment*:HMZ a7 | Genotype:Viv chow | TIME_POINT:35 weeks Treatment*:HMZ a7 | Genotype:Viv chow | TIME_POINT:35 weeks Treatment*:WT C57-Bl6 | Genotype:Viv chow | TIME_POINT:35 weeks Treatment*:WT C57-Bl6 | Genotype:Viv chow | TIME_POINT:35 weeks Treatment*:WT C57-Bl6 | Genotype:Viv chow | TIME_POINT:35 weeks Treatment*:WT C57-Bl6 | Genotype:Viv chow | TIME_POINT:35 weeks Treatment*:WT C57-Bl6 | Genotype:Viv chow | TIME_POINT:35 weeks Treatment*:WT C57-Bl6 | Genotype:Viv chow | TIME_POINT:35 weeks Treatment*:WT C57-Bl6 | Genotype:Viv chow | TIME_POINT:35 weeks Treatment*:WT C57-Bl6 | Genotype:Viv chow | TIME_POINT:35 weeks xylulose NIST 229 145 185 261 329 301 209 123 207 258 219 218 130 192 150 184 258 355 353 251 195 275 187 187 193 168 124 148 213 174 205 147 298 342 200 218 181 243 204 166 213 114 205 154 199 98 147 131 130 144 225 168 182 276 208 184 160 114 210 165 119 249 281 234 184 272 148 102 238 143 239 185 104 209 135 246 108 157 126 xylitol 859 683 895 984 1457 1009 781 800 642 657 923 619 490 333 347 707 1034 1191 850 300 1015 1229 653 925 1006 913 571 531 1682 1254 1093 824 787 1132 430 815 403 663 287 995 767 482 711 448 681 304 530 596 801 687 764 1014 665 863 1023 917 1327 436 62 801 779 1063 827 301 378 777 557 313 849 561 558 810 1429 912 958 667 926 601 561 xanthosine 119 167 110 180 238 116 114 165 97 181 167 172 243 137 310 102 199 250 125 145 184 239 176 122 175 229 197 75 128 179 188 193 206 272 153 114 150 210 170 264 131 161 205 209 133 130 117 88 97 90 249 134 212 224 258 156 298 158 293 266 187 155 339 157 49 238 105 116 228 44 284 165 251 315 302 130 206 228 134 xanthine 1848 1523 2132 2132 3566 3216 2158 1595 1262 1670 1605 1457 1596 1263 1995 1623 2972 3113 2584 1413 2057 1616 1803 1454 1994 2594 1991 1385 2816 2002 3113 3125 2377 2991 1886 2405 2146 2370 1411 2688 1455 743 2498 972 1374 998 1372 983 1471 2377 1955 1521 1906 1419 2122 2397 2164 1524 2508 2835 2031 3216 3487 1560 1211 2956 1348 781 2064 1797 1942 2220 2274 2114 2397 2366 2269 1861 2356 valine 15953 14093 23105 22212 29247 20406 23329 13325 11785 16298 13828 12023 16494 15038 18417 16052 22349 20387 22640 14892 15809 16209 15937 17160 20648 20570 16940 12615 26197 21942 23618 21736 21033 24900 16633 25668 16653 20527 11876 21649 13266 12778 23152 10263 11878 9926 14430 11799 15767 15001 25480 21265 17588 18085 19865 21134 22214 21057 27418 25044 20899 15377 26483 17883 13538 19268 10675 11523 28631 19767 26090 19111 27613 24309 22742 24814 21337 19456 16530 uridine-5'-monophosphate 265 319 338 453 2063 1332 549 762 866 1605 1365 1051 1074 708 275 1041 529 1382 906 165 485 393 209 320 1121 1326 481 368 361 410 588 926 1596 1654 1125 774 986 1723 818 649 331 165 341 940 89 838 279 575 322 499 382 943 1174 644 1398 729 881 517 1414 545 1067 591 360 577 308 342 346 354 471 553 532 996 492 874 998 502 675 1576 543 uridine 2681 2361 3223 4099 4612 4375 1976 2307 6027 5588 4107 7852 1717 2680 2338 2044 3003 3282 3382 1704 2527 2328 2636 1977 2405 2472 2275 1558 3697 2431 3007 3039 12202 3704 1387 3976 2567 3034 2702 2943 2469 1327 4410 1221 2168 1397 2075 1869 1889 2570 3840 2136 1951 2294 2771 3040 3627 2547 4504 4389 2919 4109 5508 2106 1650 3133 1914 1162 2779 2425 2442 3000 4529 3213 4051 3882 2412 1747 2773 uric acid 88 96 30 111 97 92 87 114 123 62 135 81 153 87 133 54 71 127 90 94 122 108 99 143 73 151 266 214 103 122 138 141 98 114 209 97 216 114 96 162 94 138 89 120 113 115 107 139 95 87 78 103 81 148 143 77 81 91 87 72 110 127 154 70 91 136 86 55 150 116 161 77 150 109 125 106 96 110 127 urea 46012 47269 52352 53902 44632 54760 36890 45479 46771 49513 41883 25678 53723 43065 44420 61355 56485 41080 43406 53060 38388 46861 32385 34759 46558 34702 40876 32944 34205 26004 33068 22971 60161 56489 22264 49624 42993 54799 37874 46395 35475 28668 50490 10378 29447 48020 34462 37422 21669 38176 89176 46333 42893 50247 34838 42861 70592 56517 49098 57007 47896 69983 59688 49615 36071 43901 43153 35653 58233 58348 61845 34364 43053 57836 45178 73415 55497 59654 56818 uracil 193 173 205 307 579 569 375 350 273 234 383 449 189 152 156 225 336 618 467 254 540 515 362 263 158 289 276 164 505 458 279 271 563 315 192 177 179 286 374 313 205 154 355 182 430 145 231 291 225 368 272 200 161 156 372 348 229 188 329 225 161 233 434 155 242 321 95 161 281 234 205 348 633 201 270 416 359 153 248 UDP-N-acetylglucosamine 236 221 422 358 779 622 405 475 778 626 574 943 330 469 220 397 451 401 392 196 230 275 260 324 431 364 351 315 411 394 352 498 807 496 295 372 397 322 296 282 140 203 349 349 180 284 257 329 213 304 628 506 450 673 609 418 496 346 571 353 459 503 424 266 251 345 316 248 273 363 195 460 359 490 506 316 337 392 428 UDP-glucuronic acid 309 412 263 381 462 343 354 593 538 812 712 893 469 356 443 611 788 430 615 313 333 513 167 236 406 746 283 427 338 584 458 1154 487 782 481 556 510 878 641 1380 261 160 289 742 60 551 180 502 339 412 396 659 497 668 921 820 503 822 926 311 562 305 486 119 217 164 303 277 213 322 166 1351 793 633 839 461 1629 746 623 tyrosine 1797 3252 2063 2533 4375 3812 2997 3448 2287 3464 3088 1484 3397 1652 3350 3360 2480 3509 2722 1116 2802 3056 1092 2104 3685 5594 1936 861 2335 5049 2695 3668 3613 4244 5370 3600 2207 3897 1491 3402 2153 1019 2011 1188 850 1291 1243 2031 1216 1776 2729 2366 2384 2090 3546 2659 2883 1873 4124 2438 3194 2113 4052 3544 1490 4416 1188 2900 3832 3532 2468 3826 8006 4703 3358 5430 3300 4022 3112 tryptophan 1365 1369 1820 1871 3379 2640 2119 1579 1405 1954 1736 1528 1633 1249 1590 2058 2185 2529 2828 1465 2147 1714 1081 1447 2273 2548 2104 1196 1969 2386 2758 3274 2107 2056 1864 2018 1519 2291 1165 2270 1224 902 2206 1248 656 1240 1131 1084 1385 2179 2512 2124 2151 1689 2462 2700 2312 1644 2704 2497 1991 2007 2333 1317 1030 1819 1290 1232 1839 1745 1885 1685 3599 1793 2215 2147 1790 2334 1766 tocopherol alpha- 164 149 328 567 542 580 373 602 513 562 69 475 699 706 110 912 968 655 502 75 1672 649 717 1485 646 2553 701 1302 851 1041 1010 1230 146 796 358 486 530 495 328 76 295 492 1518 1234 278 1027 531 485 1099 5008 131 2207 696 1143 1267 1212 55 150 181 45 197 954 290 64 193 69 1560 101 96 91 150 128 99 205 152 338 145 279 270 threonine 3720 4542 5859 6098 8442 6849 5310 4021 3693 5557 4831 4105 4643 3757 4749 5423 6977 5961 7869 2800 5105 4351 3087 4296 4668 5012 4512 2785 5088 4308 6524 6503 7111 8025 4334 7751 3600 6281 3130 5259 3962 2314 5816 2815 2648 2896 3298 3919 3061 4204 7711 5460 5802 4537 6256 6182 6975 4655 8849 5995 5919 4564 8841 5291 3414 4675 3576 3144 7141 4985 6047 5547 9570 7515 6927 9238 6581 5240 5303 threonic acid 129 55 76 195 115 116 127 140 75 110 134 56 126 60 67 135 94 103 97 296 100 163 193 134 70 201 67 117 144 138 75 151 135 119 116 142 169 147 95 78 107 129 86 111 166 117 176 98 95 71 118 58 106 198 40 130 106 113 118 126 84 189 117 112 65 140 113 88 102 33 127 78 76 134 100 98 89 169 129 taurine 102764 126871 155352 178058 77857 61542 165476 65081 74506 186016 74187 32097 49394 57630 80038 49639 21246 232865 111314 57684 41277 35701 71150 107137 90514 60155 80864 34077 211935 114978 66097 54092 16582 26589 4897 57694 44450 54748 49284 89761 71631 45667 48877 10148 32947 33309 52339 64259 104429 5421 205686 124838 49249 108165 56063 101375 116698 65514 143350 61795 133230 92647 166044 102526 90823 128741 66405 72831 136849 118678 72256 118976 83217 80234 76852 77577 28940 66788 71264 sulfuric acid 307 198 177 625 99 42 121 3795 175 249 1418 2916 154 214 202 1067 69 195 175 372 646 2866 219 163 123 92 6076 295 316 5844 59 56 151 85 119 74 90 123 104 148 93 764 121 171 63 61 105 10395 1289 48 310 191 94 1086 376 103 117 78 105 81 173 140 225 195 597 117 66 6607 552 108 274 3556 8669 2081 364 94 4015 140 73 sucrose 59 17 69 86 56 52 70 115 83 93 80 71 100 108 57 29 61 193 99 59 58 86 141 56 131 143 62 98 117 98 66 54 51 63 114 105 34 20 79 78 59 88 64 176 75 103 39 13 125 24 110 55 57 52 141 20 67 45 74 58 70 84 121 47 76 123 95 104 78 112 55 83 32 102 59 68 111 62 58 succinic acid 389 74 106 320 516 302 62 67 154 137 161 169 239 151 138 83 123 396 400 188 145 120 191 145 324 161 184 76 103 291 100 104 136 361 46 117 124 95 331 112 130 102 61 129 213 102 210 55 110 45 161 108 346 89 216 63 88 95 102 316 179 34 338 249 221 97 56 54 155 197 202 271 148 107 340 440 101 466 99 stearic acid 65349 50804 37399 67500 57345 47718 41028 56411 78353 63750 65653 44964 63407 66940 73529 59688 57817 55614 52307 56336 51630 82377 86032 62849 57787 68871 43202 64655 75940 75509 42721 60497 69019 50496 52425 67149 89587 93716 72226 72342 43553 55841 48116 91415 105916 73513 58624 64152 60714 45799 63941 60994 47648 71506 77763 52366 44985 67213 37574 57266 39463 57700 64513 64441 53068 72663 46472 47632 72756 62935 90184 59712 49671 67400 55515 66081 60150 62120 59438 squalene 835 99 72 180 227 185 169 155 176 260 231 153 281 164 370 215 384 300 252 121 182 491 214 179 287 1001 81 268 254 182 285 366 188 409 190 173 434 335 118 159 181 226 413 483 180 370 251 173 221 510 165 436 421 285 273 311 129 111 161 110 185 364 117 92 250 161 174 94 162 163 308 150 138 153 307 642 302 756 205 sorbitol 844 1109 892 1147 672 552 442 533 932 475 871 662 1644 757 1116 873 1074 8337 518 907 445 1533 583 879 1539 1010 1575 827 1006 800 995 1022 1195 1340 1929 1782 1779 1996 665 1088 999 373 2389 269 962 574 956 507 768 518 726 665 641 787 545 576 1315 965 1552 1424 835 886 1173 1133 733 817 797 747 1133 957 944 963 1024 1045 1157 1017 845 850 901 shikimic acid 332 586 667 181 356 334 596 403 417 528 175 654 601 546 528 1868 1319 2283 2296 366 347 218 801 1689 740 299 174 1925 1944 2078 310 988 690 432 748 3035 716 3839 736 799 718 166 1281 503 627 749 1748 226 859 708 2296 1136 526 363 251 475 315 518 1808 393 425 1285 368 768 374 633 1015 250 660 933 1319 1955 228 160 642 296 600 360 455 serine 4261 7756 7856 9369 16868 13567 11396 9569 7545 10854 9431 5491 7877 5868 7505 7966 11248 10887 13603 3406 7647 6323 6049 7021 5805 5654 6619 3513 6789 6445 8361 8335 15310 16453 7499 13657 6910 13778 8073 9448 5432 2109 12830 4224 6150 3372 4005 4234 3350 7317 14634 6389 11508 7470 13333 11811 9888 7109 13827 9315 10896 6200 19639 11231 7200 11533 4118 5481 13826 10176 12397 11339 17196 13188 12978 20487 11657 9107 11147 saccharic acid 360 166 240 310 497 327 244 326 249 268 314 250 319 155 216 320 92 340 66 188 148 275 127 186 269 175 175 214 204 193 171 253 255 360 121 207 264 257 221 292 202 155 129 218 142 233 162 168 183 148 424 210 258 209 360 268 257 247 288 61 181 125 263 286 224 238 210 165 332 392 332 314 247 281 187 213 202 267 217 ribulose-5-phosphate 157 148 107 193 231 173 214 176 225 258 185 129 276 264 157 96 185 214 179 196 123 179 161 117 165 256 61 168 179 107 114 123 287 194 191 196 163 163 245 187 174 59 190 146 104 177 139 184 130 134 274 153 267 327 210 149 108 140 163 83 103 220 187 160 131 276 88 54 198 180 208 122 86 131 126 236 134 241 168 ribose-5-phosphate 240 173 105 232 176 129 102 310 292 200 365 337 367 296 266 429 199 190 203 172 136 569 131 183 386 175 317 375 230 228 146 148 281 280 422 219 311 324 217 238 250 158 236 296 80 209 87 377 144 104 152 163 225 327 506 249 423 311 305 141 206 139 181 201 176 196 156 275 212 333 327 417 214 435 229 272 628 362 287 ribose 2987 2036 2701 3463 3304 4253 2195 2208 2496 3130 3407 3471 2757 2600 4664 4094 4552 4951 4746 3120 2541 4127 3000 2018 3014 2925 3786 2199 3078 2713 3804 3277 5672 7491 3310 5096 4233 7311 2749 5226 3222 1353 3709 1273 3211 1029 1785 1823 1434 1110 2725 1818 2620 2625 3292 2538 3250 1767 3167 2710 2012 3636 5120 2910 1685 2795 998 1100 3434 2199 3050 2623 2636 3201 2129 3983 2629 3365 1921 ribonic acid 459 200 146 549 558 402 273 1592 214 305 459 389 403 156 243 159 506 959 594 195 2311 947 443 165 176 270 214 298 390 277 198 474 298 465 137 198 220 285 330 261 193 262 216 283 263 199 232 186 358 244 166 282 306 425 513 371 221 123 414 200 135 307 267 237 289 305 199 218 365 260 419 964 4237 847 503 494 957 247 298 ribitol 297 239 402 405 256 267 255 305 225 179 256 277 200 142 445 315 614 369 325 364 404 419 365 332 508 506 549 180 360 366 623 482 345 363 139 460 606 427 228 440 315 263 343 203 463 165 425 178 265 243 174 286 171 166 327 220 272 342 340 662 233 615 471 133 162 134 122 116 172 188 279 246 517 361 299 258 315 283 171 raffinose 1336 2412 2349 7740 3467 9604 1398 564 204 5483 1425 668 1083 2105 870 550 2024 2437 2387 4925 3869 463 1610 3557 3139 4098 2968 656 1653 1569 5978 7910 2542 9630 1396 1994 4409 10687 893 2227 3330 1311 2484 2532 462 777 1856 2529 3423 5302 565 6926 3256 5796 2497 7879 2314 6698 11533 4579 5950 747 5716 4486 3293 2248 376 304 6273 1175 5676 8322 2956 2929 9143 4818 9441 14800 3977 pyruvic acid 108 349 1732 846 715 755 524 1360 267 480 829 860 1657 573 410 1082 1160 850 1411 1484 766 550 595 1160 3110 1524 3423 2156 860 1390 1298 854 429 358 244 655 594 768 109 885 1106 187 911 1220 119 799 982 1728 1581 778 881 1204 860 689 849 678 1995 2600 1060 1622 2249 2829 436 41 105 581 1112 506 415 754 111 645 688 914 934 350 880 2106 726 pyrophosphate 17985 11353 13676 14480 17707 10219 16866 26436 29484 13991 16539 21890 27539 22835 14350 14497 17839 14027 17230 12889 10718 12545 5018 13400 30940 27374 13685 25443 22385 15168 17257 19589 27864 14946 22873 13963 18324 10044 17023 19563 9788 5390 11308 20913 1897 16375 7685 8393 6977 9099 18414 6858 21172 9005 19321 10157 20109 16716 9397 13698 18713 24973 17649 5742 8089 15580 14764 7325 6032 18005 6148 13160 5865 15879 12812 15156 13002 31202 19599 propane-1,3-diol NIST 541 446 365 684 347 357 378 526 589 565 543 420 763 605 887 528 394 446 494 589 641 655 781 621 562 635 512 619 551 529 385 472 745 546 650 597 717 652 525 617 501 552 553 846 603 613 626 555 553 394 647 467 520 653 696 377 430 596 389 425 483 490 669 558 674 526 414 433 673 605 706 546 446 603 493 748 513 600 570 proline 10929 6433 10709 9396 13601 11275 12699 4037 4205 8628 4542 4908 7196 9185 10531 9206 14322 12940 7643 6422 6711 5594 8465 6804 7426 10620 2537 4648 11107 7207 12141 10207 12304 10741 10522 13410 6959 7987 5193 7079 7130 5581 7321 4134 4306 4522 7560 1909 6029 10090 11050 16134 7754 6108 5750 8428 7852 8075 18830 12542 7205 7951 10172 7088 5138 7931 3025 2674 11333 8425 14245 5612 6972 11702 8559 11573 8630 8124 7774 phosphogluconic acid 173 136 120 208 364 389 379 600 169 206 205 127 234 160 199 174 189 287 119 186 131 296 147 174 189 201 107 308 322 184 104 160 196 242 159 157 223 180 210 184 115 104 65 242 114 157 102 146 174 168 235 101 123 326 516 335 118 181 145 200 111 227 162 156 143 111 128 133 194 227 119 294 530 327 168 268 330 211 287 phosphoethanolamine 177 180 123 272 733 200 605 787 439 144 331 198 340 109 206 523 450 474 159 111 197 332 248 112 235 267 148 349 472 431 33 187 331 207 169 273 313 225 220 232 66 103 216 56 131 217 110 232 194 159 345 112 331 182 880 304 236 161 198 135 115 326 353 180 131 341 172 405 106 377 155 213 483 654 313 506 179 521 322 phosphate 44732 37864 34022 48067 64025 51482 53068 60124 45396 56627 52214 48517 56086 45026 50411 53104 51450 60272 57333 31338 45841 47917 27691 43651 50438 54379 41586 46902 62244 47437 47335 61676 59877 73451 37909 48078 52996 55514 35130 49576 27163 20173 36592 40926 16532 38374 28109 45334 38517 45684 52234 45429 58799 61786 66461 55477 50544 41355 52534 39420 48021 54826 64927 30258 29991 49771 35427 33256 40475 46018 31516 59504 57296 63992 59265 67623 58800 64198 62307 phenylalanine 2915 3406 3527 3394 6099 4821 4253 3832 2935 3604 3568 3039 2990 2769 3552 4578 5435 5497 5454 2116 4382 3784 2485 2950 3385 3576 4094 2096 3902 4242 4862 4310 4782 5026 3397 4765 2720 4125 2750 4440 2575 1960 5430 1888 2181 1768 2224 2678 2441 3338 6394 3289 4221 3327 5239 4738 4183 3339 5742 4580 4354 3517 6327 3529 2776 4494 2459 2412 5657 3939 5582 5398 9241 5264 5917 6515 5046 4114 4545 pentonic acid 229 108 108 214 488 344 262 827 126 177 272 224 201 84 139 177 285 524 362 121 1219 66 286 117 77 118 103 182 220 188 182 276 192 200 83 80 81 132 193 158 88 155 121 112 203 50 116 111 214 178 109 147 234 213 390 335 120 56 227 93 98 207 278 117 168 171 90 140 153 119 123 521 2206 492 284 282 528 132 128 pelargonic acid 1688 1505 1333 1814 1091 603 1010 1518 3583 1575 1127 1361 1070 1302 2109 4127 1262 2203 1512 1271 716 2549 1836 1413 2611 1824 1602 1470 2329 1516 1373 865 1089 1225 2897 1549 2721 1711 1415 1637 2407 1643 2060 1403 1930 1503 1501 1318 1628 1023 1459 1158 1047 2412 2099 890 1177 868 903 911 1185 1739 1554 2981 2000 986 1214 1530 2325 1213 2121 753 983 2316 1135 2934 1561 2193 1605 palmitoleic acid 5924 2200 869 6085 10253 12745 5161 7772 5163 4675 4223 5005 2680 2409 2950 4323 13622 14743 13706 5522 11585 8255 11772 9177 3973 7197 2820 249 12315 6821 7992 10435 108 2692 1440 242 2009 3952 1201 1980 1405 1574 4191 1682 1563 1845 3552 2179 5780 5623 1651 6568 3674 3668 3492 6486 176 212 270 4907 2821 13851 1418 1654 937 1645 4772 1142 2400 2165 224 750 1853 672 155 479 108 6568 1091 palmitic acid 15575 11568 14552 17060 17620 21715 12684 16859 14318 12227 13493 12475 10844 10362 14087 12781 24357 29096 25763 12562 26455 19659 29742 22480 20136 30700 13594 15370 27334 22796 23940 29386 15157 18965 13466 16893 18730 22616 12037 15501 10021 11612 18616 14448 17598 15134 16654 12142 19840 27377 13227 23294 11051 15776 20028 19127 12400 14375 13107 15941 11374 24212 15723 11374 8435 14613 16298 8958 15038 13826 16076 13325 16397 13803 15619 13908 13714 23572 12694 oxoproline 167224 108367 159087 193408 208233 142866 171763 126236 135468 182019 152201 129537 132499 128292 130026 143184 126730 162899 196118 93452 94840 185272 76234 135572 181317 210906 209873 128707 158324 108382 162322 181208 115214 148575 105231 128982 100183 161189 85179 149349 157286 123546 148550 79601 45939 77630 79383 147395 132789 130190 245149 159088 146160 169559 165039 160740 180835 170013 170551 120278 147930 195465 129090 121469 116675 101278 130796 63793 175228 129647 116516 169101 104306 114293 142142 120478 135750 148834 122694 oxalic acid 165 101 50 122 90 58 35 114 104 123 126 52 29 137 237 99 109 59 49 65 89 187 41 109 75 74 41 118 113 43 41 47 112 17 105 147 163 154 75 218 102 97 87 28 157 87 54 139 131 62 65 49 97 104 73 57 97 60 68 104 32 78 177 96 104 118 11 22 32 33 152 135 116 84 62 68 116 99 116 ornithine 1865 3190 2398 2875 7954 4528 4603 2750 2229 2959 2509 2479 4387 3278 3145 4082 5882 4424 5412 1734 3924 5267 1356 2284 3314 5239 2266 2257 3218 3020 4085 5519 4496 6932 4654 4305 2397 3467 2556 3445 1850 780 5638 2017 1166 1888 1468 1941 1579 2995 3429 2322 4213 2755 5224 5071 6202 2029 5550 3695 3660 2582 5299 1893 1306 3930 1675 1949 2438 3716 2477 4647 9056 7928 4807 9410 4596 3963 4434 oleic acid 2012 806 5231 2320 4951 7595 4390 6033 2170 2536 1829 4028 1761 1120 2468 2079 9515 10354 10087 4268 10996 4677 10194 7911 1969 6858 2138 1505 5110 5147 5031 4687 1128 1274 1116 1592 1366 1868 577 1116 625 1001 3020 871 815 1167 1597 1020 5215 10867 1373 8453 4178 4173 8460 7962 898 1096 1311 1963 1084 7625 1134 734 143 973 5088 884 1200 1142 632 8122 14250 543 1365 434 574 3635 613 N-methylalanine 1809 1348 1784 4501 2666 1869 1453 597 4355 3471 3588 1636 3329 3043 2404 4616 1301 1519 1341 842 1028 1411 1691 1833 1674 1395 1136 1008 2099 2242 1070 1691 3263 4591 2279 4465 2459 3290 2435 3998 1686 1470 2166 1182 1320 738 879 1761 1057 3223 2326 1163 2060 1202 1427 1217 1837 1549 2161 1445 1287 2246 1797 1109 1347 1830 684 1594 2899 1969 2490 1398 1508 2651 1673 2493 1639 1094 923 nicotinamide 11244 11097 14962 11828 15112 15941 9515 11104 11449 17412 14287 12110 16897 11510 14391 19649 17675 14390 14825 7248 13056 12519 8304 12951 15310 15323 18262 9390 15846 11300 17145 17191 13029 28942 14364 18731 12147 19694 7913 20335 18290 9418 16006 9154 7830 8861 10018 12804 10742 14630 18975 13517 12860 10472 14030 13000 21095 13530 19839 17195 15108 21358 14425 10243 8635 11360 9649 8109 16596 11074 11103 14791 17729 14917 18771 15156 15120 19495 14809 N-acetylmannosamine 81 129 100 81 88 62 76 197 100 71 44 77 93 91 138 109 69 90 75 139 180 155 138 122 107 75 55 99 95 90 63 82 43 71 87 66 147 91 68 99 83 57 66 92 94 81 77 76 132 57 98 75 67 72 54 74 55 85 89 78 53 68 195 50 86 127 58 76 148 86 166 97 362 175 59 68 138 77 121 N-acetylglutamate 499 337 210 372 327 330 352 491 317 298 412 383 446 300 414 468 482 259 250 274 390 601 424 163 346 459 469 421 316 388 216 281 377 489 501 347 550 472 201 399 221 301 300 480 352 385 307 524 311 248 379 197 228 305 415 300 500 339 277 315 259 334 468 246 237 339 302 289 184 402 403 336 393 521 265 469 505 357 320 n-acetyl-d-hexosamine 941 558 942 1588 1146 1347 556 472 471 998 446 475 513 325 1072 750 1758 1079 1026 438 923 533 1024 863 857 1473 767 464 1553 641 1007 2078 801 1694 783 1122 1149 732 302 1170 858 325 958 417 945 443 587 398 837 1164 751 554 126 195 1031 929 727 851 1217 1252 765 1840 806 435 275 438 737 377 612 450 697 677 1024 678 986 756 590 871 676 N-acetyl-D-galactosamine 137 136 113 143 147 115 99 545 126 79 156 114 100 102 139 141 98 134 135 166 362 512 176 39 156 76 200 61 157 150 152 132 153 131 103 139 237 156 84 111 99 99 87 116 95 92 79 141 133 89 129 106 91 106 198 120 85 90 131 99 110 162 301 101 107 130 104 98 151 96 132 218 847 325 20 134 247 66 112 myristic acid 8100 2137 9644 11025 15242 21798 10818 10174 7279 6996 4940 5967 4690 4932 5622 6846 14376 18943 17981 4460 6534 7184 9057 7940 4818 6917 4004 3983 11471 5685 8626 10132 5383 6721 4428 5878 5437 7724 3759 5777 3234 3225 5638 4364 3294 4167 4330 4522 4852 6938 3126 8042 5922 7634 7493 10085 300 4424 3236 2903 2002 17093 2226 2715 2025 2720 4662 1730 3311 2740 3639 2655 2199 2628 2691 2322 2538 3655 2521 myo-inositol 2500 3693 1947 3307 3910 3254 3157 3583 2215 2678 3241 1981 2431 2030 1925 3132 3201 2645 3009 1656 2076 2421 884 1291 2162 2099 2161 1951 3314 3472 2678 2671 3894 4168 2519 2988 2294 3567 2133 3944 1652 547 2431 1870 671 1512 1261 2060 1726 2024 6121 1997 3160 3122 5477 3939 6797 5598 8379 5814 6541 3830 8219 4967 3789 8165 1463 3184 5453 6347 4700 8630 8328 6321 5827 7177 7162 8049 6616 methionine 1861 1881 2089 2204 3942 2714 2232 1334 1070 1351 1159 843 1151 1153 1275 1355 2488 3048 1866 814 1463 1032 1209 1224 1342 1462 893 761 2141 1254 1964 1844 4967 2577 1351 2909 1010 1886 1517 1640 933 524 1898 798 374 784 782 520 914 1399 3021 1502 2064 1284 1854 1652 1436 1657 3248 2375 2081 1838 3927 1919 1273 2235 633 794 3101 2338 2277 2603 2828 2714 3157 3662 2231 1882 1989 melibiose 193 69 56 69 29 43 60 77 92 116 154 55 114 71 193 35 118 139 75 104 117 87 124 88 150 189 29 135 110 254 132 164 86 42 70 84 99 119 143 103 53 132 83 182 129 134 52 91 38 127 98 120 66 54 83 58 68 125 29 82 78 97 106 59 107 113 94 56 76 107 140 133 76 55 104 139 103 120 101 mannose 43901 37666 42014 49949 47079 53224 31537 23562 35736 52853 39477 33470 38024 29846 52092 41445 65192 69530 59581 31219 44133 32327 52454 39841 35925 39186 28734 22402 45157 32894 41015 58221 59024 89819 37962 58652 46644 64681 33421 48763 31471 18270 49661 18557 38405 19430 30228 27907 35556 33860 52373 35050 43229 35526 39713 43930 32600 38051 51387 40188 39799 54712 63461 36633 29013 34425 26059 22281 42675 36414 47485 46079 45366 43248 50142 54754 36934 39460 44051 maltotriose 10255 7294 6983 9510 9207 9471 7253 8606 5901 2829 4790 7760 3737 4221 5627 7564 11295 12742 10377 8496 7544 16077 3627 3945 13652 11726 8434 5520 14691 8014 9201 11617 5363 9074 4033 4882 4569 2835 2804 7673 2998 1064 13075 2605 1740 1665 2059 6359 1593 3331 8849 1293 5694 1581 7165 3399 8790 4691 4951 9736 6604 11320 15286 1833 2870 8379 4625 4989 1077 4566 1860 10299 18461 15789 9459 16120 7579 54084 10783 maltose 69493 85296 81742 84190 110323 113770 62254 59969 60813 72281 69506 62867 52531 60151 65560 75559 113215 120791 104996 120138 101310 92204 59333 60845 93729 85031 114549 41073 92617 54897 110357 130475 75937 133037 50116 69190 60487 86966 49383 86884 44142 24710 96017 39845 36732 31072 34810 55328 43952 71178 75450 57294 77690 48238 79155 85650 109217 77585 125734 108560 94047 98810 152738 56389 46671 74073 45161 31663 57248 47327 62729 105905 137832 110992 125983 125091 91353 372161 103029 malic acid 9395 3974 2298 8821 11570 7371 7946 3307 4918 8038 3967 1184 9756 3440 1922 1082 498 2950 1547 1373 711 2800 1034 1250 4531 2048 4245 502 7105 5405 2981 2404 8378 6888 3081 6731 1791 3452 3644 2843 4320 36 2413 1408 164 687 257 433 167 1606 6205 884 7439 2613 1189 6005 8018 1752 10782 2788 5951 1727 8560 2601 2537 6171 441 995 8331 6239 5105 7373 2681 5089 1955 6703 2830 3774 4152 maleimide 225 205 141 230 448 432 390 227 186 244 289 208 180 192 156 215 348 445 354 181 281 241 188 150 295 327 155 102 347 257 258 329 239 438 178 164 186 286 181 139 112 120 171 127 100 150 114 179 116 196 197 130 151 399 472 315 160 225 262 237 338 180 396 167 168 185 135 176 311 300 253 456 250 428 394 521 537 473 284 lyxitol 260 341 214 97 315 153 514 157 291 347 262 303 597 493 549 610 323 246 214 119 141 300 156 176 271 248 225 251 266 172 202 188 665 396 486 748 303 180 252 262 184 179 255 221 188 199 192 273 73 104 464 282 211 264 225 244 419 302 355 322 190 215 351 289 277 453 198 290 429 243 361 278 530 373 226 439 332 183 147 lysine 384 465 479 700 3389 1604 1044 850 623 871 636 405 794 514 691 746 649 1833 688 514 880 735 502 427 665 863 383 605 950 1051 499 819 751 1046 1677 753 853 446 703 978 319 286 539 664 402 610 418 649 469 286 611 375 650 473 1376 654 1294 342 1144 550 747 457 876 477 523 996 263 1607 511 1268 490 998 4450 1315 882 1199 683 950 702 linolenic acid 381 52 676 574 600 906 495 666 424 329 395 568 303 241 498 450 1091 1266 1067 136 1174 226 1193 876 857 1359 722 477 2244 2056 1401 1455 708 927 502 872 626 1147 351 604 438 392 1862 641 490 379 623 1122 1451 2485 1179 2067 1014 1210 1921 1751 375 930 630 754 541 901 299 889 692 406 214 891 1448 1407 1569 1263 602 353 663 314 1367 1381 312 linoleic acid 472 602 434 612 646 564 356 464 408 364 423 414 177 188 327 230 696 666 698 259 510 745 570 490 1754 2143 1350 845 2092 1868 2150 2596 2329 3223 1258 2519 1610 3539 861 1458 957 407 1802 475 662 438 1026 925 381 285 1136 262 263 381 461 337 911 842 1654 1770 1348 836 1950 688 518 941 214 849 1143 1199 1126 1059 2198 1177 2031 956 1194 3628 1001 levoglucosan 291 167 101 137 170 128 247 313 170 210 248 343 246 206 261 172 142 160 253 208 268 284 148 159 314 275 216 263 231 175 134 292 117 175 180 133 234 266 161 210 43 155 139 231 155 113 97 101 186 160 233 310 168 363 250 287 149 275 273 168 321 240 187 193 145 172 147 103 297 200 184 336 168 190 216 184 240 182 157 leucine 28612 20867 34409 25142 51768 37629 40253 21642 17374 24278 20762 17442 21360 19581 24486 28566 39986 43692 31395 17421 23730 23673 23547 22054 26325 34556 17137 19504 42690 26515 40999 38201 35600 43074 24047 30606 23389 30081 18542 29972 16285 15209 30712 11836 12577 13350 16316 11618 21502 31403 44917 34525 30770 27219 30204 32094 32259 30217 52248 42120 31053 36004 44371 23765 18022 29371 14143 15533 39859 32967 43163 28763 38086 42608 38081 41652 33789 32064 30808 lauric acid 453 307 885 554 1930 5764 1146 550 1589 1450 1084 1404 914 974 1139 1096 966 4201 3728 416 484 601 1011 576 445 465 238 423 566 344 542 640 1087 1049 922 1034 1036 2033 844 1069 854 1743 738 779 697 684 666 1084 466 452 500 732 528 751 704 721 319 300 295 264 398 937 778 636 452 588 272 625 887 586 732 497 804 678 403 564 966 400 445 lactose 1347 1525 1312 846 1262 794 1197 901 889 897 634 1491 1264 1247 827 2573 2607 4197 3317 1973 1878 909 1459 2069 1526 694 943 2512 3150 2167 1437 2279 1272 968 1108 2278 1171 2511 1132 1208 803 137 2535 727 978 1282 1599 629 911 1038 3024 266 1097 544 943 1331 1653 937 2400 911 1007 2524 1910 1067 668 1200 1520 617 653 1440 1277 3070 1124 898 1515 1035 1141 7282 3098 lactitol 280 262 295 229 357 384 196 218 418 307 325 197 176 274 228 332 400 382 321 420 422 138 229 217 260 269 285 176 291 171 377 379 299 429 230 266 251 280 235 371 160 111 141 146 150 162 125 171 205 256 84 182 242 192 325 287 268 222 302 247 262 285 449 188 177 228 47 90 227 248 227 279 303 252 286 313 282 36 324 lactic acid 102373 100863 88045 70021 96444 110433 88805 85987 73311 102730 93443 104962 131861 105495 118076 120299 135144 143087 125807 121987 115020 70312 87901 115986 108950 151364 104311 88270 84029 88399 142662 122092 92022 137411 111995 109348 85153 109403 60810 147252 94654 76389 116897 98401 66872 108350 102663 91346 109218 122447 98873 115683 91543 101826 79515 86616 121534 87099 94942 107493 106457 135791 93596 75563 67815 68929 78903 38217 106275 89848 84190 53915 56740 74635 83956 78965 79505 106845 88629 isoleucine 7292 7220 11233 10772 15646 10974 13378 6253 6379 8813 7753 6123 8146 7406 8763 8059 11695 9807 14021 6987 9466 8566 7069 9016 10602 10902 7416 6073 12705 8761 13726 12381 11720 13897 7689 13727 7426 10367 5669 11643 7182 5926 13210 4283 5562 5170 6526 4557 7121 8057 14319 11858 9728 8774 11003 12395 13113 10512 15471 13217 10505 7188 14330 9514 7257 8970 6096 5417 13386 9706 13050 9086 13701 11607 13082 12156 8917 10492 8485 inositol-4-monophosphate 152 115 87 178 97 188 190 314 160 206 158 103 197 123 156 150 91 196 18 173 106 251 102 163 161 168 77 151 163 143 53 47 119 194 195 121 121 168 150 218 78 96 178 151 109 122 125 135 197 157 95 146 165 214 319 52 161 139 66 156 27 217 150 145 127 153 159 82 175 199 155 100 319 84 185 91 220 178 106 inosine 5'-monophosphate 1225 2176 1266 1202 3297 2308 2296 6174 704 1799 2582 766 1057 1010 1177 2194 1706 2961 2120 1608 2835 5221 633 1782 2385 3112 4056 3610 4157 4323 3853 5123 688 2811 922 1150 1743 2552 740 3495 705 784 1571 1518 414 1505 725 3096 1615 1890 3514 2040 3630 3483 4862 4052 2079 2855 4333 1998 3139 2605 3547 694 930 2646 929 4215 1944 1545 1081 4025 11893 3182 5650 1515 4223 4295 2303 inosine 7005 8006 10090 12591 15402 15061 11278 9006 4724 9320 10018 8119 5953 4183 7202 8014 9223 14069 12232 4019 13269 11009 6362 5330 9705 12293 10254 6389 14597 9708 15300 14990 13935 19180 7320 11153 9257 11318 6302 8479 5575 3042 14754 4489 4044 3635 5795 6564 5461 14077 10630 7024 11495 7979 13213 13111 11570 8673 16480 16645 11556 14199 23576 5472 5575 13259 4443 5715 10113 10243 10047 14873 18935 16507 17941 17249 15293 8277 14255 hypoxanthine 3276 2658 3624 5175 8948 8560 5465 1799 2119 4046 2507 1667 2301 2260 3950 2195 7359 9724 7100 2653 3459 1881 4844 2562 2650 3957 2149 1376 4044 2783 5145 5755 5545 5963 2011 4601 2829 4218 2594 3385 2349 848 6051 1174 3128 1209 2640 1215 2158 4975 3548 3356 4445 2898 4054 6762 2598 1909 4596 4626 3306 5832 9020 2971 1932 4734 1923 859 3790 2858 3963 4043 2630 3905 3821 7675 3525 2411 4976 hydroxylamine 17633 8571 6164 10885 3567 1863 5009 13785 22089 6393 12517 13918 16326 9693 20462 19650 13974 9710 8584 9719 9130 32860 17835 8779 13104 9341 8240 14950 14976 11680 4588 4190 12439 5032 12223 11462 6283 6628 15859 14866 6456 6237 10324 8426 15858 11327 9857 7675 7141 1790 22333 1947 6607 3831 11011 2889 12020 4402 2818 7103 5446 13862 11837 6419 8903 11245 16165 14455 4025 16880 9582 6912 11148 14417 5408 15846 7687 15266 9481 hydroxycarbamate NIST 4192 2055 1525 2130 921 386 1241 3460 5841 1073 2622 3211 4926 2621 4343 3062 2750 2450 2607 2278 2173 5153 2939 1656 3912 2599 1766 5120 4441 3112 1150 1289 2816 1319 3515 3079 2527 1137 2997 3645 1142 1278 2512 2445 1668 3266 2337 1863 1117 475 3085 352 1374 447 3140 479 2409 1015 602 1527 1557 2702 3734 1108 1600 3190 3237 3111 834 3875 1379 1281 1797 4266 1451 4298 1466 4770 3037 histidine 719 819 810 1246 2953 2156 1846 946 993 1654 1024 714 1496 1096 954 1696 1526 1270 1279 691 872 1128 512 732 1668 1747 796 1212 737 1154 882 1248 1096 1589 1495 1637 2150 1170 1041 791 929 576 943 1483 261 1829 874 912 733 913 950 1242 1341 754 1349 1443 1256 645 1491 1024 1029 1261 1162 1893 981 911 630 915 913 1980 1190 1326 2385 1581 1117 1538 934 1113 1297 hexuronic acid 1060 1140 657 920 1059 1080 610 816 845 573 658 565 894 607 869 752 1430 1330 1028 756 835 747 898 628 895 849 627 887 697 877 749 928 1014 830 1154 793 771 941 836 944 747 513 874 1441 749 954 732 575 1061 461 839 757 729 781 903 745 1312 1245 1236 866 1059 733 1561 903 784 1318 859 888 1172 1234 1206 1186 1008 1291 1050 1525 1598 1517 1128 hexose-6-phosphate 861 737 333 538 2305 1402 1033 806 1075 1882 1278 853 610 761 495 950 820 1196 1091 395 733 757 228 382 429 680 311 536 759 502 396 764 1041 1759 393 738 466 795 716 499 456 331 1070 752 133 760 143 658 621 1926 1392 995 1531 1226 1341 1592 710 475 1838 511 1234 604 880 549 559 1099 535 1065 891 1021 677 1597 1632 1204 1778 1241 1079 281 1793 hexonic acid 467 304 571 832 884 878 564 811 545 496 602 597 650 276 457 772 542 931 791 199 261 497 243 399 373 478 443 367 406 337 399 658 578 963 505 510 630 435 525 635 298 81 374 388 373 356 229 354 359 426 874 501 807 767 743 658 604 438 240 374 374 325 607 507 393 545 299 377 452 804 385 676 824 577 714 459 471 711 397 hexitol 128 161 59 116 180 91 72 97 111 113 118 1368 89 20 72 1638 97 119 156 51 197 106 60 94 132 121 163 869 1474 869 65 1527 184 179 1111 236 149 192 62 191 66 81 1179 174 82 105 702 67 82 100 82 102 147 168 226 108 123 337 118 238 317 165 197 106 66 73 77 76 137 862 116 268 42 343 268 162 298 367 322 heptadecanoic acid 561 609 507 748 711 558 438 548 683 635 698 526 696 569 809 659 985 820 579 591 647 897 907 807 776 1140 733 510 1103 761 776 946 710 853 842 753 959 1186 583 932 603 607 713 940 852 812 483 582 875 464 944 1043 911 1124 1034 805 779 743 755 855 632 804 910 748 489 854 617 431 1060 745 1132 756 953 767 896 783 977 1175 830 guanosine 127 114 123 208 182 138 143 215 117 99 119 108 120 141 174 94 93 150 158 106 169 189 171 117 135 206 127 113 120 141 98 147 124 153 104 124 156 119 131 101 135 88 165 181 178 148 99 104 97 140 121 95 125 122 175 98 99 117 113 178 124 118 311 165 108 174 98 92 172 188 219 173 211 167 163 202 165 205 156 glycolic acid 152 314 224 604 286 206 269 394 350 479 150 306 401 224 451 250 234 388 289 329 303 456 404 347 393 628 424 429 363 370 271 278 201 235 357 402 377 528 118 299 283 436 407 385 415 599 566 408 284 157 256 215 116 479 552 107 300 269 235 261 413 298 794 396 338 567 271 241 32 333 305 175 185 594 197 467 430 494 338 glycine 25784 28447 34316 43317 48015 57887 31549 38577 16383 43441 24294 18141 17734 18658 18856 32399 33962 38895 31178 18000 25164 28598 20313 31039 22539 25058 26657 13457 35589 26916 33466 36676 30192 56646 18241 27514 28040 63933 20979 32812 28031 15684 18685 15053 13353 11355 16224 44047 39017 35689 39372 61331 38143 58715 32422 66404 39209 55058 99450 38585 42904 32329 38763 45867 31928 21784 15801 27222 66386 29286 58660 47606 62925 53779 48652 35564 71702 30939 33976 glycerol-alpha-phosphate 8517 2639 5527 6158 6880 12070 7610 17783 7031 14095 13676 11279 13716 13052 8127 17272 15864 5934 8593 2140 3861 3608 859 1322 9589 7344 6733 5302 19047 15996 16656 13842 10399 26236 21331 30057 19984 28520 11031 38024 3179 1165 3032 7368 631 2231 3067 12217 1781 5184 3249 2988 9373 7599 13588 11550 12112 11898 12822 12552 15327 10392 13760 2729 2629 10831 1728 6315 4494 10021 5335 9742 11684 5536 19420 1712 8451 12767 3564 glycerol 21436 17988 33817 37316 30488 42019 28633 37308 18372 20378 28443 27075 18981 15475 17168 25605 44242 51247 43557 20118 43226 36561 33015 37932 31379 42648 35028 13258 51040 41761 50096 43636 35042 37260 21209 27930 21660 32499 16487 27128 19852 12780 31409 10766 22076 14781 19277 22107 26933 42666 27736 40678 29936 33687 39721 34629 32803 21959 30370 35594 27665 47360 39329 15640 13675 22750 25901 15138 25906 25124 23427 21383 32219 24627 31858 23295 19403 36959 20244 glutathione 3641 2202 8408 3197 760 603 1522 4710 1811 2782 1172 1986 799 739 2364 1704 632 1462 1350 2813 353 2481 924 2515 915 750 5455 2117 5582 7916 1156 764 749 207 202 754 809 876 593 1415 1547 1319 1038 134 519 576 1245 1732 2725 369 6020 1816 516 2421 626 1684 1129 2133 2019 963 3401 1932 2997 1284 1723 1873 2214 1818 2424 918 548 2567 4562 1646 781 565 1000 289 824 glutaric acid 92 35 102 93 80 59 89 76 109 71 132 39 63 96 156 86 124 77 80 95 121 184 80 94 68 71 67 90 135 155 77 63 123 94 123 34 149 161 101 71 88 112 32 161 88 111 79 46 115 46 50 91 90 110 179 84 81 102 79 58 53 96 115 108 135 98 61 80 112 172 121 97 42 112 105 123 54 96 110 glutamine 6341 3247 5950 7839 18787 9557 8215 3539 8136 8127 7896 5842 9314 4995 6446 6790 8911 7139 8337 3275 5909 7040 4459 7102 9654 14414 4941 8302 4942 1648 9839 13231 10983 14304 19086 9394 8589 11491 7642 8059 5499 4111 7827 10409 3201 6181 3069 3422 6808 12624 6392 8165 8196 8032 12927 10313 7949 8778 9499 8001 6476 11113 5431 6516 3629 2609 5914 1254 7561 8863 7832 5272 1442 5448 9503 6179 2019 9756 6537 glutamic acid 26741 15102 19458 41047 43874 19002 28626 34496 14210 19433 41448 23416 33974 25745 16379 57523 14917 8839 15873 8927 42037 37143 6205 12552 37335 20210 36989 15860 22418 26361 13073 12788 23104 34980 29447 44140 15559 22187 18305 14991 26818 17932 26689 17990 5485 12389 10944 58598 11605 21193 25090 14747 19684 18927 38308 24973 35415 15053 33336 15575 18676 24175 14552 13126 8183 20642 15197 28039 20052 22527 18548 38400 123994 38467 23066 27844 39158 13718 10106 glucose-6-phosphate 5853 7703 3159 5247 15117 11796 8346 9056 7993 17137 12444 7997 5636 6172 4352 8059 6245 8758 10301 3435 6616 9722 1229 4657 4032 7399 3294 4479 7665 4814 4302 7386 11222 15081 3611 6863 3514 5716 5490 4014 4709 1937 9210 4378 640 4986 1802 7997 4767 13446 10988 8870 12916 11313 13741 14112 7283 4454 15117 5787 9926 4990 6878 5082 4444 9059 4112 9151 8276 9782 5560 12881 17136 11521 15374 10645 9855 2462 13317 glucose-1-phosphate 1347 1240 1340 1171 2169 1261 2198 3262 1013 1847 1684 2119 853 669 749 1395 460 1466 1477 681 1047 1963 367 1054 1170 797 1824 1161 1880 2225 1141 1646 464 646 368 444 641 532 514 950 478 499 452 591 222 600 402 1405 1001 676 1789 2026 811 1649 1352 1851 1361 990 1612 1042 1800 1848 1188 977 618 1044 937 1344 1192 1246 656 2812 3602 1979 1591 395 1020 505 496 glucose 244067 186893 229166 292060 237889 206854 201137 167972 196577 223320 243029 252157 240174 174669 262491 356908 320582 293856 306754 163584 242255 235852 212729 290528 204700 219317 175737 259986 332930 248972 222491 268994 260602 272346 218025 261332 208123 339432 161116 257331 198645 127655 289247 193543 186563 196350 205649 200886 204798 200804 318442 211869 272481 262268 296420 232692 272533 235257 245846 234142 203704 359816 280561 166578 162247 163162 178275 114526 209788 207597 219919 256975 225741 240433 252029 237499 231559 244212 258539 gluconic acid 163 55 90 111 56 124 66 116 141 64 149 120 127 90 110 81 135 155 115 65 70 73 217 147 127 128 94 60 114 110 87 69 128 88 145 100 111 95 88 85 83 98 97 133 135 95 66 90 133 36 92 75 66 180 210 132 69 71 92 86 99 130 145 120 57 104 115 45 135 103 123 70 135 113 107 130 55 119 129 glucoheptulose 391 221 356 280 679 532 472 515 137 307 170 325 204 224 275 358 525 767 843 256 394 304 216 459 531 771 620 689 686 564 715 907 233 209 188 366 273 265 267 200 344 291 488 364 244 715 467 247 597 629 354 724 327 317 245 464 221 246 437 129 203 625 234 188 137 209 561 116 201 234 195 509 191 151 228 143 179 206 329 gamma-aminobutyric acid 291 183 307 418 208 279 507 281 251 361 243 182 120 171 205 170 143 526 200 293 400 266 460 293 175 126 212 205 328 157 139 154 243 153 145 166 130 143 148 155 162 140 160 123 279 147 156 142 68 201 295 304 145 232 258 220 92 142 316 309 168 217 387 304 252 343 143 113 337 283 826 308 623 290 240 132 173 190 116 galactose-6-phosphate 159 67 74 75 7 104 80 161 86 142 78 133 207 82 190 200 156 82 177 141 116 189 104 100 82 121 98 344 273 211 70 107 93 50 110 217 199 159 71 136 120 90 163 150 110 201 157 51 233 179 316 141 97 165 95 124 53 121 217 94 56 173 106 82 115 120 87 70 171 72 160 160 63 107 120 130 91 83 142 fumaric acid 7221 3522 1821 6471 6222 4308 5069 2436 2553 3622 2368 607 5229 2284 994 682 394 1634 1317 1002 487 1259 853 977 3173 1459 3901 507 3822 4087 2327 1632 4842 3129 1702 3010 1110 2382 2147 1628 2496 126 1674 1340 202 468 254 367 287 1122 3872 773 3837 1576 958 2939 3980 1926 6919 2613 4559 1401 6783 2494 2112 3730 385 570 4584 3433 4366 4434 1742 3173 1229 3663 1984 2156 2356 fructose-6-phosphate 3356 5069 1310 2899 10156 6137 5590 3835 3308 8627 6831 3589 2716 3768 1829 3647 2979 3925 4601 2087 2426 3910 664 2226 1614 3054 1592 1867 3579 2543 3434 4784 5887 7480 1447 3254 2150 3025 2720 2069 1801 899 4281 1676 283 1712 772 2974 2284 6301 6055 4195 7697 5253 7756 8094 3236 1737 9268 2473 5541 2304 6016 3252 2597 5715 1834 3918 4163 4162 3265 7553 7657 5540 6725 5366 4241 1410 5282 fructose-1-phosphate 320 114 192 208 396 224 241 423 227 303 268 323 246 247 289 321 233 210 208 278 197 927 168 177 371 379 413 454 275 352 403 371 145 242 277 252 411 795 240 345 176 121 290 258 93 126 149 264 665 242 1482 1089 220 1384 325 302 308 304 1979 235 351 474 267 641 122 255 604 116 944 219 766 228 235 249 255 139 245 378 197 fructose 2249 1545 1979 2846 4070 4564 1410 762 1632 3219 1603 1408 839 721 1998 1531 2933 4773 3116 1371 2144 3008 2732 2023 982 1638 859 355 2727 813 2176 3915 2937 7060 1096 2264 986 2858 1002 1543 1138 557 4158 475 2151 204 847 733 1457 1934 1690 2054 1925 1702 1869 2548 1378 862 3018 1941 1465 1754 2865 1583 1061 1461 937 722 1899 1311 2177 1511 3140 1806 2056 2206 1394 740 1442 ethanolamine 3867 2365 3614 6181 10237 7655 5854 2795 5485 4098 3484 1970 1831 3740 3439 3440 7092 5741 5780 2242 79 3593 1985 2987 1573 1572 966 1580 2725 1285 1614 3231 7184 6080 3272 5943 3843 3739 6058 5326 1245 647 2768 1371 1704 1309 885 1048 1292 2031 5278 1193 7687 2478 7969 5718 3414 2657 4067 3673 3373 6571 6253 2817 1993 4251 1636 1321 1737 4213 2942 3678 2725 3255 5764 8498 3505 5282 7400 ethanol phosphate NIST 177 250 157 196 306 239 338 693 248 90 421 499 246 334 229 378 251 245 101 142 117 320 211 253 550 217 259 236 477 183 512 136 1092 458 350 278 180 163 189 300 159 238 330 192 135 178 192 433 145 122 143 206 260 531 334 209 1437 272 322 247 1047 259 381 269 211 149 196 114 605 413 348 196 240 229 276 581 185 209 313 doconexent NIST 272 347 141 258 173 106 151 150 183 137 272 288 216 169 217 228 193 219 168 205 197 249 141 247 473 462 536 449 413 284 469 628 477 673 585 487 509 687 352 316 264 223 382 217 268 281 341 254 203 176 387 252 161 155 255 158 474 538 617 675 427 372 670 376 304 320 165 303 430 469 603 172 596 401 590 320 378 1031 388 digalacturonic acid 385 385 338 545 2382 1501 626 944 1004 1869 1507 1280 1203 788 347 1041 691 1550 1095 165 596 517 209 342 1160 1498 537 444 361 543 660 1115 1749 1886 1296 833 986 1887 937 755 425 165 423 1112 89 955 279 668 322 586 382 1120 1293 746 1651 922 758 601 1533 445 1187 651 400 529 308 342 346 408 375 553 484 1114 580 1013 1101 623 877 1809 702 dehydroascorbic acid 16315 7313 18082 19803 26939 23587 21950 19765 7176 11298 9348 7964 10379 7931 9344 11457 14997 20973 19442 8412 8058 7931 9564 13406 14475 21686 16284 12656 14057 12754 19411 19024 7481 11502 7960 11292 10839 9782 4916 10849 10623 10327 14630 10567 3995 15009 10207 14079 14557 19837 10801 20200 15944 18452 18743 20831 11168 11270 11621 9798 10448 25922 11759 6304 5112 5295 15706 4635 7899 7717 5100 12105 2607 6892 11194 6018 5242 10133 8833 cytidine-5-monophosphate NIST 901 1319 488 1018 6850 6787 3125 2722 2551 4004 2066 5375 1414 3618 469 2268 9315 3791 3521 595 1681 1247 398 1618 1982 7743 1911 3079 1831 2027 6684 9147 6000 9857 2664 2065 1773 3200 1265 1693 1125 339 1787 6081 104 1271 714 1953 911 9082 1716 4186 9826 4362 6508 7230 2393 2262 4421 1379 3564 2174 3333 794 801 1264 907 874 1107 1174 515 6359 1958 2894 5021 3722 8651 6717 6236 cysteine-glycine 627 933 1426 2591 1150 1582 652 583 460 541 918 971 2379 804 1254 1054 688 1684 1718 1295 1649 2738 338 762 1214 2028 2742 554 1539 1828 934 1519 531 697 2544 855 583 1259 650 3031 2123 765 2240 859 277 786 999 1000 340 742 1432 1201 1198 590 753 559 2337 800 904 960 971 1587 691 747 801 1043 803 626 868 962 392 1104 1412 704 756 1243 1243 1140 831 cysteine 391 339 751 551 769 619 514 196 400 376 291 179 477 505 115 401 899 621 553 314 370 221 583 624 761 1058 146 349 747 300 1120 759 754 762 419 851 503 613 205 176 526 411 683 580 178 423 495 79 188 736 395 394 826 365 708 514 117 619 618 674 599 775 687 333 253 47 303 52 385 164 313 81 132 359 544 610 255 1084 669 creatinine 713 285 411 544 331 374 381 158 358 462 531 308 539 474 540 449 554 447 563 466 327 849 378 734 382 467 520 427 543 745 738 433 683 656 752 858 483 561 430 585 294 320 3310 367 274 359 409 313 291 594 567 331 563 769 533 752 517 530 818 755 675 542 1113 479 494 936 346 150 591 711 792 558 453 806 740 887 802 741 1051 citric acid 2271 4305 1160 1053 5386 3821 2652 14011 1094 3955 2009 1705 1311 3511 1787 2543 2445 4240 1274 2740 1374 2032 347 630 1648 3242 6607 888 1145 2082 2090 1811 1266 2474 445 343 704 961 1370 2030 183 170 681 326 155 380 189 343 180 355 1919 1476 1261 1589 1803 2126 1588 348 614 476 1598 1768 1164 509 719 796 2025 518 869 852 856 1185 2132 1610 278 1320 2753 732 1269 cis-gondoic acid 89 93 76 141 28 30 45 165 75 70 52 65 143 126 99 68 107 122 79 121 72 38 113 40 38 129 71 94 123 106 29 39 82 102 127 81 87 141 122 133 91 62 108 141 110 59 117 39 105 99 120 133 92 209 80 87 79 58 54 46 64 143 121 112 98 55 148 85 108 114 142 61 52 107 71 157 64 161 79 cholesterol 54852 36042 24235 47556 94947 85227 74688 60205 44792 57481 51755 43648 51517 48330 37714 53245 72955 56248 58212 37276 61004 51448 38220 52804 59325 92571 51840 71535 90159 71502 61491 90089 49669 85118 37191 42571 53029 59199 38753 37535 40060 39199 68379 71917 14445 54599 46749 53854 59820 105771 71383 86532 85544 93409 110210 107351 66189 50681 78587 38748 53138 61970 79774 37696 34543 49482 59495 32179 49219 52967 35647 88168 35911 77886 72706 74982 83419 79892 86535 cholestan-3-ol 117 118 78 119 113 127 184 89 103 133 132 86 221 74 226 80 135 159 99 134 144 69 206 180 180 215 95 149 158 144 191 188 149 161 114 112 170 154 124 116 164 238 171 153 108 188 185 139 105 206 84 98 151 222 222 158 99 126 66 97 130 1361 185 54 76 94 54 98 69 102 103 112 81 151 75 167 111 125 148 chlorogenic acid 77 73 39 31 62 58 52 65 101 32 86 54 141 101 151 66 154 87 52 104 80 103 98 78 65 50 62 87 112 124 59 72 93 85 40 55 244 87 92 72 22 80 63 104 85 92 128 71 94 70 92 54 81 39 87 41 49 94 77 72 64 39 124 63 65 75 88 65 100 157 108 65 47 105 49 84 93 133 147 beta-glutamic acid 91 133 108 141 337 271 110 194 121 97 113 88 173 95 84 73 159 90 230 179 208 169 187 252 104 378 141 150 77 166 352 132 142 137 153 185 227 114 156 130 159 139 174 171 95 237 162 81 191 136 100 130 118 183 217 137 269 57 204 264 147 141 192 79 115 85 48 87 133 96 103 122 165 175 229 143 121 181 162 beta-gentiobiose 265 260 290 303 552 617 224 252 202 301 91 274 403 276 301 251 304 396 230 404 311 188 187 189 383 278 252 226 421 235 441 953 189 554 278 309 286 513 114 339 217 173 259 444 206 187 192 220 293 381 230 511 388 138 328 459 354 383 777 429 381 434 450 360 142 173 110 130 346 161 285 408 301 239 552 318 360 385 328 beta-alanine 320 469 356 439 760 537 575 216 637 276 464 329 729 308 500 401 389 309 367 402 322 336 512 221 468 548 193 352 426 218 249 251 1106 686 483 726 534 271 446 555 219 185 601 357 255 403 272 139 290 355 1049 373 495 247 506 353 933 397 416 559 587 345 955 601 435 670 324 204 471 814 590 263 150 505 551 599 329 655 594 benzoic acid 1204 837 711 1338 827 730 742 1131 1490 344 1098 809 1199 1111 1587 879 1341 939 855 1201 1029 922 1396 1203 1394 742 837 1045 966 1023 754 958 1586 1054 1318 1190 1079 1468 1156 351 1037 919 1011 1087 1303 1445 836 918 1143 485 1072 1047 964 1397 440 884 1071 1007 736 861 1041 846 1260 1014 408 1096 913 746 663 1513 1824 966 781 1052 1003 1423 1145 1343 1167 behenic acid 379 361 274 498 316 287 247 269 358 448 348 273 471 394 454 281 426 443 301 352 414 520 476 381 317 504 378 333 423 408 364 580 406 444 448 479 414 1016 376 765 351 308 306 576 392 448 390 310 432 325 296 469 241 367 461 476 297 425 811 340 294 423 522 523 350 401 317 215 530 451 740 594 222 463 472 461 473 765 360 aspartic acid 10503 6235 6366 11809 8983 6700 7707 5955 5123 5347 6995 2989 14543 5504 4070 6528 2024 4076 3548 2507 1597 7480 2194 3344 9688 3654 7810 3510 7528 5798 4689 2969 6943 6047 6258 9968 4460 4997 4867 4290 10616 980 4121 5514 1022 2203 923 4107 820 3067 10388 2996 10517 6084 5618 7755 10045 10942 17850 7436 7599 8443 10210 6048 3732 6799 2498 2994 10834 8023 7598 11783 10304 14531 7870 10698 9396 10295 7941 asparagine 928 799 766 1116 1698 1338 1116 750 670 1002 1095 752 910 690 1060 930 1364 1457 1321 573 954 5407 5092 4660 611 994 765 660 1117 849 1236 1361 1443 1982 1402 1300 1057 1485 555 1184 563 443 1117 1129 661 635 570 765 765 1211 4913 856 1515 1022 1365 1189 941 856 1335 993 947 1139 1614 4623 4204 997 544 3182 5549 4923 1406 1143 4292 1312 1572 1716 1340 1233 1116 ascorbic acid 75 86 93 58 69 74 123 131 293 105 100 69 131 87 187 214 92 180 201 233 58 348 104 269 193 137 86 343 145 310 82 119 400 335 131 138 121 219 244 121 174 121 157 216 108 211 256 39 106 147 201 147 94 152 142 104 55 87 98 95 58 230 72 90 71 59 172 85 76 140 135 180 52 88 80 133 244 128 114 arachidonic acid 1344 902 1253 1856 2409 1869 1356 1005 1313 1595 1201 888 853 717 914 1214 1871 2216 1998 1265 1952 1729 2268 1550 2158 3336 1946 1650 3759 2892 3277 4185 2192 2861 1400 1856 1486 2222 994 1678 958 890 2249 1140 1821 1289 1592 1084 987 2048 1880 1329 843 1001 1439 1348 1351 1752 2283 2770 1663 2355 1697 1032 717 1396 953 1014 1262 1551 1521 1359 2435 1233 1841 1618 1501 1494 1200 arachidic acid 1008 684 903 1482 1277 1183 624 853 1311 1275 1187 1113 826 968 960 1028 1069 1287 1013 789 939 1496 948 807 851 1099 652 673 1016 1006 655 1290 1986 1225 993 1121 1164 1319 939 1291 664 570 1140 1092 1060 935 638 915 830 709 886 818 922 1107 1299 1026 930 861 951 1143 782 1263 1132 1017 613 990 631 495 978 863 1063 859 1106 947 1119 594 1203 1127 1069 aminomalonate 928 1074 1033 748 1979 1048 1060 1156 738 530 582 575 851 651 674 1162 1509 1339 1853 487 653 816 465 632 955 934 538 738 1579 587 1166 1255 920 1274 894 1162 604 537 740 1580 426 308 789 312 315 467 441 807 419 432 1481 207 1058 174 1396 590 1854 741 836 981 1050 1225 1670 382 390 993 878 487 377 1120 465 845 1098 1580 1209 1730 875 1782 1419 alpha-D-galactose 103677 61525 59021 98975 53488 50622 50064 73929 94614 73752 89130 50818 111644 80807 120101 95379 66522 105119 102188 90640 82340 104858 118763 92777 94095 89141 73541 120073 100645 96551 53968 59411 93505 70955 91896 90572 108606 125511 86391 86863 48848 79519 60467 102552 51959 52688 90161 71274 98438 43083 114327 49665 74010 108055 92471 47453 64662 79906 82570 66564 61234 85882 94270 83361 92961 79726 53642 59163 103475 49176 126524 93189 58497 95564 68351 94702 82479 93247 83775 alpha-aminoadipic acid 199 327 184 447 253 161 420 130 269 264 149 287 423 441 399 571 202 201 202 154 104 462 133 164 225 237 231 201 250 412 172 136 547 385 500 720 306 263 173 287 164 70 204 234 113 217 182 204 101 106 400 242 182 204 237 174 353 283 264 230 99 84 137 212 174 338 121 244 376 205 297 193 390 376 156 407 269 185 104 allantoic acid 693 615 940 936 814 933 551 833 549 1006 854 728 734 766 1018 977 328 871 714 838 1432 1258 760 1012 680 589 671 642 1164 918 478 966 578 879 156 776 1087 1751 463 1136 853 855 682 329 734 656 877 82 1160 647 879 751 413 852 694 881 868 1116 1326 1261 760 968 644 1093 966 880 456 820 1270 822 1273 973 2020 920 1419 466 610 858 417 alanine-alanine 497 317 446 533 1107 862 612 619 575 496 685 448 480 365 427 759 738 571 660 194 659 511 226 591 394 543 815 360 545 539 690 710 804 1262 568 750 520 890 495 738 305 251 394 315 179 188 271 426 366 607 821 401 640 558 922 701 687 533 717 627 478 621 671 479 436 543 325 412 778 624 452 784 1283 912 1103 835 663 620 510 alanine 354175 298392 255750 212136 346301 432854 304241 249102 171718 239481 237433 265166 410597 267862 360087 372882 382204 337339 331527 290672 315174 255622 228991 230598 287843 419769 224332 190380 292511 269707 374637 333650 245522 316923 284603 334083 183576 286029 182455 263818 214315 268533 316950 154368 136261 285367 235087 248051 297495 345844 253814 376229 245936 280182 244617 228606 287509 238133 343915 342464 223950 263177 277346 272437 166095 175277 221359 147272 318883 236977 276253 188670 246599 322162 258472 251242 297130 262016 170552 adenosine-5-monophosphate 9025 9824 7162 12555 21541 15098 15146 13617 7032 19343 14206 9863 16429 16752 7521 21227 15909 14452 18536 4294 7335 10885 1370 12680 21183 21307 11457 15275 8400 12041 16654 22078 8843 25299 11713 11850 14473 18539 7778 13565 11766 1381 7871 15013 283 12540 3207 20677 7297 13937 10218 18542 21427 17071 22383 21199 18172 16020 24658 10329 21174 16705 9585 8653 5611 6274 7115 8346 6124 11808 5435 24243 13591 17295 18914 12369 19079 24896 19893 adenosine 431 384 359 635 522 408 391 587 238 397 285 192 387 295 503 533 484 335 443 252 396 226 185 241 376 408 355 470 515 399 394 480 295 444 342 348 326 333 177 355 452 216 478 406 268 424 407 439 308 448 634 323 345 281 499 436 471 649 705 587 534 676 537 428 338 375 409 217 483 482 542 584 603 401 399 420 549 568 374 adenine 499 394 341 332 829 596 411 597 505 691 711 609 586 558 558 701 592 588 763 287 470 530 254 473 523 781 464 569 469 468 663 777 611 1068 412 499 723 663 320 660 372 277 519 338 189 365 349 591 422 555 491 533 716 585 750 501 411 382 429 343 550 583 411 293 199 412 350 324 319 493 316 662 687 417 467 356 459 614 502 5'-deoxy-5'-methylthioadenosine 225 96 99 111 246 132 138 174 138 96 134 123 193 135 171 155 196 127 103 113 170 149 136 179 238 30 131 188 158 175 224 188 129 187 111 155 87 133 97 162 92 114 93 147 112 99 89 95 183 168 136 160 151 223 272 123 135 114 89 116 156 215 141 153 91 95 79 68 162 194 169 156 124 162 143 219 233 167 190 3-phosphoglycerate 133 112 94 100 132 38 77 163 139 101 92 269 389 87 156 64 101 66 131 79 113 148 177 198 708 705 119 562 124 32 52 46 159 38 504 134 363 209 164 154 170 73 63 206 80 167 124 70 148 60 166 71 171 143 104 72 333 505 231 251 239 320 94 103 144 253 88 93 97 473 139 64 176 61 349 177 251 163 467 3-hydroxybutyric acid 309 364 1377 1650 1334 610 419 460 2612 2355 4726 1069 1651 1502 1127 1157 611 624 366 608 707 466 287 924 635 541 768 367 1358 646 787 666 2552 4025 946 1933 1090 2685 2614 4270 585 361 1124 641 1495 468 559 1208 372 2183 2384 858 1551 929 2149 1598 594 920 717 650 847 1414 539 684 824 785 517 809 1744 1210 1985 795 735 407 2365 507 573 964 541 3-aminoisobutyric acid 280 266 309 292 317 235 251 168 336 321 358 186 551 290 346 241 227 246 163 252 206 200 266 262 194 194 148 205 427 156 210 205 402 492 421 379 490 334 300 321 213 96 205 293 155 137 245 75 150 222 474 271 342 262 253 260 319 319 341 314 325 184 433 453 338 226 144 144 460 409 579 248 159 327 287 392 221 263 333 2-monoolein 1297 756 1777 1549 1474 1323 1191 1685 324 637 469 428 386 461 485 498 1092 1624 1650 674 1044 1376 1373 1299 1327 1972 781 854 2117 859 1217 1524 692 898 481 765 713 697 339 488 677 426 503 619 599 784 651 409 780 2753 978 955 538 853 1411 842 718 1041 1331 1311 1018 2734 969 732 471 1085 1416 371 768 624 1432 438 1131 315 781 998 381 8364 439 2-hydroxyglutaric acid 156 153 116 57 205 133 193 283 110 114 178 131 297 133 190 180 136 194 86 92 161 144 167 210 133 121 146 162 197 233 106 165 210 89 132 85 219 209 114 135 155 156 169 249 61 32 175 62 34 125 236 162 64 61 158 94 221 38 139 105 161 286 135 149 170 29 163 59 101 125 84 181 148 150 123 152 98 143 138 2-hydroxybutanoic acid 820 769 992 1610 1212 759 965 397 1191 1815 1048 806 1440 1489 1364 2095 1117 796 922 872 851 1103 797 937 1092 900 1002 598 1231 1250 1231 1317 1325 2114 1042 3006 986 2453 767 3707 1332 825 1037 625 544 753 859 1031 715 885 1779 1414 768 1128 519 1067 1761 978 1781 1148 863 990 1585 1053 800 750 562 698 1474 805 1671 560 763 1153 642 1305 982 589 506 1-monopalmitin 315 121 128 212 235 145 128 198 197 151 366 191 184 150 145 333 339 226 195 200 181 339 246 152 227 297 200 202 419 337 168 162 295 159 364 275 191 272 143 211 3155 170 178 349 231 244 186 139 210 389 168 243 301 222 386 174 286 405 295 312 196 252 350 125 192 100 188 266 251 142 344 7654 254 267 205 157 204 451 246 1-kestose 1147 2320 2246 7464 3323 9876 1289 815 524 5709 1621 642 851 1961 1170 448 1917 304 2228 4772 3603 667 1543 3448 3085 3897 2859 521 1564 1632 5710 7718 2446 9824 1318 330 4251 10001 772 2408 3201 1244 2308 2398 919 614 1506 2660 3287 5096 662 6624 3138 6057 2683 676 2239 6387 11775 4408 6117 1129 6070 4325 3063 2097 326 365 5942 1048 5340 8048 3058 2860 9342 4652 9192 15450 3683 1,5-anhydroglucitol 1200 762 1297 1282 1886 1669 1543 1602 929 1682 1380 870 980 1324 200 1568 1376 1378 1167 742 793 409 549 813 1021 1148 1164 674 1029 717 1327 1160 1390 2229 736 1673 231 1023 453 428 861 639 831 615 359 807 666 1034 995 1075 1245 1214 1108 1104 1303 1463 1200 1014 1067 1116 1223 1980 1132 970 864 860 769 549 1184 982 958 1395 979 1129 1209 897 1087 1369 1038 2,5-dihydroxypyrazine NIST 5081 3417 3284 4457 12786 8938 6543 8590 2998 3683 4141 4365 4541 5249 3266 4835 8272 5564 7153 3378 4899 4917 1737 4377 8351 10300 6267 5969 5568 5192 8707 12332 4361 9607 4744 4197 4289 4806 2663 3807 4340 2569 5243 6085 621 3552 2276 4928 3407 9788 4319 7853 9383 6201 9655 7482 6554 5458 7844 3721 5216 6165 5820 2411 2888 2529 4436 1836 4407 2844 2702 8430 5197 4956 5544 5374 7548 7118 6062 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID BinBase ID spectra InChI Key xylulose NIST 553450 173 439205 C00312 31632 85:1861.0 86:702.0 87:1148.0 88:324.0 89:10095.0 90:1041.0 91:452.0 94:60.0 95:96.0 96:155.0 97:114.0 98:195.0 99:528.0 100:1225.0 101:2618.0 102:774.0 103:9082.0 104:930.0 106:381.0 108:16.0 109:127.0 110:14.0 111:327.0 112:10.0 113:567.0 114:3170.0 115:1092.0 116:1102.0 117:15978.0 118:1867.0 119:1700.0 120:3.0 125:55.0 126:826.0 128:264.0 129:1798.0 130:91.0 131:1527.0 132:491.0 133:5046.0 134:701.0 135:702.0 136:6.0 138:23.0 139:35.0 140:117.0 141:192.0 142:1927.0 143:502.0 144:243.0 145:139.0 147:24713.0 148:5028.0 149:2526.0 150:315.0 151:220.0 152:65.0 153:26.0 154:550.0 155:126.0 156:229.0 157:190.0 158:134.0 159:489.0 163:1175.0 164:44.0 165:68.0 166:65.0 167:36.0 168:213.0 169:140.0 170:31.0 171:1546.0 172:1120.0 173:8785.0 174:1555.0 175:664.0 176:105.0 177:250.0 178:554.0 179:28.0 180:36.0 181:14.0 183:52.0 184:333.0 185:51.0 186:216.0 187:29.0 188:320.0 189:626.0 190:179.0 191:151.0 192:102.0 193:67.0 194:3.0 196:14.0 198:154.0 199:323.0 200:305.0 201:773.0 202:842.0 203:501.0 204:973.0 205:9917.0 206:2401.0 207:662.0 208:84.0 210:108.0 211:29.0 212:18.0 214:161.0 216:100.0 218:34.0 220:4.0 221:172.0 222:37.0 226:43.0 228:1.0 229:573.0 230:121.0 231:97.0 232:499.0 233:91.0 235:27.0 236:10.0 240:52.0 241:22.0 242:171.0 244:64.0 246:28.0 248:11.0 255:29.0 256:9.0 257:221.0 258:12.0 259:66.0 260:85.0 261:68.0 262:334.0 263:3974.0 264:1269.0 265:391.0 266:19.0 269:40.0 270:19.0 271:7.0 274:9.0 280:44.0 281:11.0 282:48.0 285:7.0 286:20.0 287:19.0 288:212.0 289:27.0 290:6.0 296:8.0 299:16.0 300:38.0 301:44.0 302:122.0 305:16.0 311:18.0 317:43.0 318:72.0 325:6.0 329:4.0 332:1.0 333:198.0 334:153.0 335:141.0 336:141.0 338:1.0 343:10.0 345:15.0 348:2.0 351:57.0 356:19.0 358:19.0 360:171.0 361:16.0 364:291.0 365:143.0 366:142.0 367:13.0 368:1.0 373:12.0 374:13.0 375:137.0 377:47.0 378:3.0 380:8.0 387:36.0 390:6.0 392:8.0 395:5.0 396:4.0 397:13.0 402:6.0 411:4.0 413:6.0 418:4.0 421:16.0 425:2.0 429:12.0 431:12.0 432:6.0 436:31.0 441:7.0 444:20.0 452:45.0 453:79.0 454:20.0 467:33.0 468:1.0 477:3.0 483:5.0 484:29.0 489:2.0 490:24.0 495:4.0 500:2.0 LQXVFWRQNMEDEE-PYHARJCCSA-N xylitol 567437 217 6912 C00379 5857 85:22.0 87:53.0 88:95.0 89:312.0 94:15.0 99:38.0 101:376.0 103:3875.0 104:345.0 105:78.0 107:25.0 108:24.0 110:68.0 113:18.0 115:63.0 116:117.0 117:1418.0 118:103.0 119:73.0 129:1604.0 130:163.0 131:367.0 132:26.0 133:712.0 135:29.0 142:33.0 143:88.0 147:3295.0 148:560.0 149:319.0 155:12.0 157:214.0 159:20.0 163:58.0 169:22.0 171:40.0 175:99.0 182:58.0 189:476.0 190:74.0 191:333.0 192:19.0 193:15.0 203:146.0 204:368.0 205:1143.0 206:235.0 207:58.0 208:31.0 213:9.0 217:3381.0 218:764.0 219:285.0 220:63.0 221:24.0 222:29.0 229:15.0 230:5.0 243:159.0 244:12.0 254:42.0 273:1.0 277:63.0 278:38.0 279:15.0 284:7.0 288:7.0 290:3.0 291:26.0 295:20.0 307:483.0 308:139.0 309:50.0 310:29.0 317:31.0 318:23.0 319:361.0 320:75.0 332:39.0 340:1.0 366:24.0 418:5.0 423:1.0 424:12.0 449:5.0 456:24.0 465:15.0 467:3.0 472:7.0 499:3.0 HEBKCHPVOIAQTA-NGQZWQHPSA-N xanthosine 926133 325 64959 C01762 104466 85:67.0 86:155.0 87:150.0 88:146.0 89:671.0 93:64.0 95:58.0 97:44.0 98:90.0 99:197.0 100:550.0 101:133.0 103:3879.0 105:225.0 110:78.0 111:54.0 112:11.0 113:368.0 115:260.0 116:324.0 117:679.0 119:186.0 122:27.0 123:48.0 125:93.0 127:190.0 129:1315.0 131:290.0 133:738.0 134:188.0 135:75.0 141:43.0 142:136.0 143:165.0 144:243.0 145:138.0 146:15.0 147:4210.0 148:264.0 149:485.0 153:108.0 154:74.0 155:91.0 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497:1.0 498:4.0 499:3.0 LFTYTUAZOPRMMI-CFRASDGPSA-N UDP-glucuronic acid 587601 217 17473 C00167 7831 87:154.0 89:34.0 96:10.0 97:71.0 98:2.0 99:102.0 101:913.0 103:713.0 111:84.0 113:761.0 114:53.0 115:189.0 116:678.0 117:1036.0 118:23.0 120:1.0 124:3.0 128:50.0 129:1720.0 130:197.0 131:702.0 132:269.0 133:1146.0 134:40.0 135:54.0 141:21.0 142:1.0 143:1068.0 144:123.0 145:349.0 146:24.0 147:2345.0 148:317.0 149:145.0 157:154.0 159:13.0 169:322.0 171:136.0 175:127.0 185:29.0 187:46.0 188:4.0 189:865.0 190:477.0 191:220.0 194:1.0 198:8.0 199:1.0 202:2.0 204:1473.0 205:219.0 206:87.0 211:21.0 215:45.0 217:6538.0 218:1478.0 219:700.0 220:18.0 221:72.0 223:4.0 231:197.0 233:67.0 242:1.0 243:29.0 245:29.0 246:100.0 257:12.0 259:222.0 263:26.0 266:1.0 267:1.0 273:8.0 278:1.0 287:29.0 288:6.0 291:63.0 299:9.0 301:9.0 305:529.0 306:651.0 307:140.0 308:82.0 309:7.0 310:1.0 331:33.0 332:4.0 338:2.0 348:10.0 349:20.0 385:4.0 392:220.0 393:57.0 395:6.0 423:5.0 465:1.0 HDYANYHVCAPMJV-LXQIFKJMSA-N tyrosine 671252 218 6057 C00082 16 85:101.0 86:1059.0 87:458.0 89:659.0 90:823.0 91:1849.0 92:215.0 93:210.0 94:46.0 95:258.0 97:226.0 100:19804.0 101:2641.0 102:1366.0 103:1633.0 104:401.0 105:1066.0 107:424.0 113:79.0 115:546.0 116:116.0 117:900.0 118:715.0 119:703.0 120:181.0 121:365.0 123:63.0 124:32.0 125:60.0 128:317.0 129:136.0 130:2787.0 131:1381.0 132:2378.0 133:2406.0 135:1073.0 136:172.0 137:139.0 138:33.0 143:94.0 144:252.0 145:158.0 146:529.0 147:10139.0 148:2430.0 149:2353.0 150:476.0 151:422.0 152:115.0 155:37.0 157:84.0 159:227.0 160:438.0 161:90.0 162:242.0 163:1331.0 164:643.0 165:825.0 166:96.0 169:32.0 172:179.0 174:587.0 175:359.0 176:348.0 177:396.0 178:202.0 179:5455.0 180:1140.0 181:342.0 182:138.0 185:45.0 187:17.0 188:124.0 189:122.0 190:402.0 191:190.0 192:1175.0 193:407.0 194:72.0 195:66.0 196:16.0 197:40.0 202:114.0 203:494.0 204:170.0 206:77.0 207:709.0 208:34.0 209:152.0 210:62.0 212:13.0 216:31.0 218:45967.0 219:8644.0 220:3534.0 221:583.0 222:132.0 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376:15.0 377:50.0 378:7.0 379:20.0 380:30.0 385:10.0 388:15.0 395:20.0 403:13.0 404:15.0 410:26.0 435:42.0 436:34.0 437:517.0 438:285.0 439:139.0 440:55.0 451:127.0 452:107.0 470:16.0 483:17.0 485:14.0 500:15.0 CZMRCDWAGMRECN-UGDNZRGBSA-N succinic acid 370608 247 1110 C00042 161 85:303.0 87:764.0 88:359.0 89:340.0 91:55.0 92:42.0 95:84.0 98:86.0 99:324.0 101:577.0 102:330.0 103:701.0 104:172.0 105:342.0 106:78.0 107:93.0 111:30.0 113:629.0 114:213.0 115:891.0 116:1231.0 117:1124.0 118:170.0 119:320.0 120:104.0 124:22.0 126:77.0 128:196.0 129:6064.0 130:1045.0 131:1466.0 132:345.0 133:2204.0 135:234.0 136:65.0 137:16.0 138:15.0 142:39.0 143:223.0 145:378.0 147:57887.0 148:9490.0 149:4894.0 150:507.0 151:148.0 152:18.0 153:16.0 155:36.0 156:209.0 157:342.0 158:67.0 160:64.0 161:78.0 162:53.0 163:149.0 164:28.0 170:80.0 171:91.0 172:2182.0 173:1171.0 175:368.0 176:107.0 179:22.0 181:91.0 182:18.0 183:39.0 185:50.0 186:60.0 187:85.0 188:116.0 190:87.0 191:226.0 192:23.0 193:56.0 195:64.0 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479:7.0 486:12.0 487:5.0 492:13.0 496:15.0 498:22.0 499:11.0 YYGNTYWPHWGJRM-AAJYLUCBSA-N sorbitol 667922 217 5780 C00794 162 85:588.0 86:704.0 88:1768.0 89:8743.0 90:652.0 91:1094.0 92:168.0 93:127.0 94:89.0 97:2807.0 98:1048.0 99:1610.0 100:506.0 101:5089.0 102:848.0 103:48732.0 104:4923.0 105:2703.0 106:215.0 109:509.0 110:185.0 111:1108.0 112:146.0 113:1262.0 114:181.0 115:2342.0 116:957.0 117:28648.0 118:2694.0 119:2266.0 120:260.0 121:427.0 123:238.0 124:184.0 125:365.0 126:341.0 127:1107.0 129:20376.0 130:3176.0 131:6565.0 132:1009.0 133:14598.0 134:2015.0 135:966.0 136:167.0 137:208.0 138:235.0 139:205.0 140:167.0 141:605.0 142:358.0 143:4717.0 144:494.0 145:966.0 146:281.0 147:69563.0 148:12235.0 149:8372.0 150:559.0 151:534.0 152:185.0 153:407.0 155:923.0 156:304.0 157:13835.0 158:1728.0 159:920.0 161:501.0 162:120.0 163:999.0 164:235.0 165:86.0 166:123.0 167:268.0 168:107.0 169:761.0 170:173.0 172:59.0 173:380.0 174:229.0 175:1331.0 176:290.0 177:778.0 178:211.0 183:1324.0 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134:1177.0 135:499.0 141:90.0 142:206.0 143:121.0 144:668.0 145:32.0 146:414.0 147:14531.0 148:2504.0 149:1227.0 150:126.0 157:40.0 158:390.0 159:310.0 160:296.0 161:122.0 162:43.0 163:590.0 164:121.0 165:70.0 166:84.0 169:7.0 172:402.0 173:143.0 174:860.0 175:147.0 184:25.0 185:40.0 187:24.0 188:5324.0 189:1923.0 190:881.0 191:276.0 195:12.0 197:63.0 202:45.0 203:554.0 204:28685.0 205:5213.0 206:2037.0 207:190.0 208:13.0 216:814.0 217:197.0 218:15869.0 219:2802.0 220:1080.0 221:283.0 222:88.0 231:55.0 242:14.0 246:39.0 263:14.0 265:31.0 267:39.0 278:1032.0 279:303.0 280:81.0 306:362.0 307:69.0 308:81.0 310:24.0 315:34.0 329:13.0 359:32.0 360:29.0 441:16.0 450:22.0 451:17.0 489:25.0 490:9.0 492:26.0 494:28.0 498:18.0 500:20.0 MTCFGRXMJLQNBG-REOHCLBHSA-N saccharic acid 699211 333 33037 C00818 11214 85:376.0 86:223.0 87:56.0 89:377.0 90:30.0 91:59.0 93:137.0 94:112.0 95:140.0 99:663.0 100:177.0 101:426.0 102:1251.0 103:1710.0 104:173.0 105:104.0 106:11.0 108:89.0 110:106.0 111:181.0 112:63.0 113:312.0 114:10.0 115:253.0 116:35.0 117:1458.0 118:146.0 119:195.0 121:344.0 123:7.0 124:91.0 127:309.0 129:1394.0 130:600.0 131:1538.0 132:485.0 133:2043.0 134:499.0 135:122.0 138:17.0 139:23.0 140:81.0 141:149.0 143:3044.0 144:276.0 145:316.0 147:11913.0 148:1649.0 149:1383.0 150:224.0 151:65.0 152:26.0 155:42.0 156:105.0 157:300.0 158:37.0 159:125.0 160:188.0 161:43.0 163:36.0 168:44.0 169:105.0 171:1107.0 172:153.0 173:90.0 174:26.0 175:161.0 177:3.0 180:1.0 183:72.0 184:26.0 185:92.0 186:24.0 187:193.0 188:27.0 189:1990.0 190:418.0 191:701.0 192:53.0 196:40.0 198:32.0 199:106.0 201:154.0 203:24.0 205:736.0 206:83.0 207:329.0 208:19.0 211:75.0 212:45.0 213:56.0 214:86.0 215:292.0 216:80.0 217:2408.0 218:847.0 219:1061.0 220:53.0 221:1019.0 222:256.0 223:112.0 224:40.0 227:3.0 228:3.0 229:239.0 230:141.0 231:207.0 232:73.0 239:38.0 242:14.0 243:379.0 244:114.0 245:240.0 246:57.0 247:60.0 257:108.0 258:39.0 259:50.0 261:87.0 263:38.0 266:37.0 267:20.0 268:1.0 271:9.0 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88:272.0 89:2115.0 90:271.0 96:12.0 99:105.0 100:160.0 101:1037.0 102:89.0 103:1721.0 104:95.0 105:109.0 107:84.0 108:34.0 110:262.0 111:56.0 112:122.0 114:472.0 116:326.0 117:494.0 126:132.0 127:336.0 128:150.0 129:548.0 130:484.0 131:650.0 133:1471.0 134:596.0 135:26.0 137:39.0 139:9.0 140:48.0 142:152.0 143:193.0 144:59.0 146:124.0 147:3134.0 148:114.0 149:256.0 151:81.0 152:67.0 154:1.0 159:67.0 161:54.0 163:31.0 168:56.0 172:102.0 173:40.0 174:24.0 177:7.0 179:38.0 181:3.0 183:35.0 184:98.0 185:37.0 186:118.0 188:31.0 189:114.0 190:8.0 191:331.0 192:108.0 193:81.0 195:65.0 198:58.0 200:22.0 201:211.0 202:90.0 203:21.0 204:30.0 205:121.0 209:29.0 210:30.0 211:418.0 212:29.0 213:68.0 214:20.0 215:51.0 216:54.0 217:366.0 218:35.0 221:38.0 222:24.0 224:8.0 225:195.0 226:20.0 227:62.0 228:16.0 230:37.0 231:26.0 232:21.0 239:39.0 240:16.0 242:60.0 243:10.0 244:89.0 245:25.0 248:1.0 253:29.0 254:4.0 256:61.0 257:2.0 260:30.0 261:40.0 262:53.0 265:52.0 269:43.0 273:13.0 276:24.0 278:4.0 284:3.0 285:45.0 287:5.0 293:16.0 294:5.0 298:11.0 299:1106.0 300:267.0 301:133.0 303:4.0 304:10.0 305:263.0 306:8.0 307:1.0 308:28.0 310:42.0 312:16.0 314:63.0 315:35.0 317:13.0 318:87.0 319:12.0 320:7.0 321:4.0 331:5.0 332:51.0 333:34.0 334:11.0 341:103.0 342:57.0 344:30.0 346:35.0 347:40.0 348:40.0 350:7.0 351:19.0 356:46.0 357:3265.0 358:932.0 359:540.0 360:123.0 362:39.0 363:10.0 365:17.0 368:8.0 370:1.0 374:11.0 376:8.0 377:26.0 378:9.0 379:22.0 380:4.0 382:10.0 387:69.0 388:11.0 389:45.0 390:11.0 391:5.0 392:19.0 397:2.0 404:14.0 406:5.0 409:9.0 413:26.0 415:1.0 416:38.0 418:4.0 426:10.0 433:44.0 435:18.0 443:5.0 446:4.0 456:9.0 457:5.0 459:2.0 463:7.0 472:7.0 482:14.0 486:21.0 489:5.0 494:36.0 499:26.0 FNZLKVNUWIIPSJ-UHNVWZDZSA-N ribose-5-phosphate 731837 315 439167 C00117 42024 85:189.0 86:378.0 87:1160.0 88:245.0 89:3232.0 90:545.0 91:37.0 92:186.0 94:298.0 95:7.0 97:123.0 98:406.0 99:524.0 100:844.0 101:3809.0 102:711.0 104:940.0 105:755.0 106:90.0 107:17.0 108:2.0 109:48.0 110:336.0 111:220.0 112:103.0 113:67.0 114:478.0 115:1219.0 116:990.0 117:1383.0 119:30.0 121:41.0 122:20.0 126:874.0 127:283.0 128:319.0 129:551.0 130:2894.0 131:5342.0 132:288.0 134:85.0 135:620.0 137:142.0 140:49.0 145:281.0 148:2916.0 149:506.0 150:29.0 151:583.0 152:252.0 153:83.0 156:139.0 158:2692.0 159:113.0 160:1204.0 161:744.0 162:174.0 163:270.0 164:12.0 167:136.0 168:457.0 169:140.0 170:36.0 171:252.0 173:321.0 174:437.0 181:159.0 182:82.0 183:19.0 184:559.0 185:193.0 187:18.0 188:68.0 195:347.0 196:98.0 197:5.0 198:272.0 199:126.0 200:299.0 202:389.0 210:32.0 211:1663.0 212:315.0 213:272.0 214:26.0 216:25.0 220:193.0 225:421.0 226:93.0 227:483.0 228:108.0 230:86.0 233:23.0 235:80.0 236:22.0 238:12.0 240:39.0 242:60.0 246:143.0 247:143.0 248:5.0 253:109.0 254:31.0 255:65.0 256:176.0 261:11.0 269:50.0 272:359.0 273:94.0 274:58.0 275:21.0 276:10.0 283:139.0 284:9.0 285:250.0 288:42.0 296:4.0 298:38.0 299:6320.0 300:1581.0 301:670.0 302:88.0 309:27.0 310:66.0 311:15.0 312:7.0 313:60.0 314:323.0 315:7885.0 316:2130.0 317:852.0 328:125.0 329:50.0 330:79.0 337:6.0 339:10.0 341:158.0 342:118.0 344:7.0 347:84.0 348:38.0 349:16.0 357:687.0 358:177.0 359:53.0 362:62.0 363:26.0 364:16.0 369:123.0 370:47.0 371:6.0 372:26.0 373:139.0 374:27.0 381:2.0 382:37.0 383:19.0 385:6.0 386:11.0 387:242.0 388:52.0 389:45.0 390:7.0 396:14.0 397:7.0 398:1.0 401:9.0 403:575.0 404:130.0 405:47.0 408:64.0 409:45.0 413:3.0 416:3.0 421:57.0 422:1.0 425:10.0 427:9.0 428:4.0 442:66.0 447:12.0 448:2.0 451:25.0 454:14.0 455:21.0 456:81.0 459:379.0 460:146.0 461:87.0 464:7.0 465:8.0 467:14.0 470:16.0 487:7.0 489:29.0 497:24.0 499:2.0 KTVPXOYAKDPRHY-SOOFDHNKSA-N ribose 553135 217 5779 C00121 1662 85:8071.0 86:9472.0 87:11706.0 88:7002.0 89:91105.0 90:8121.0 91:4369.0 92:716.0 93:150.0 94:1908.0 95:1008.0 96:977.0 97:1171.0 98:3992.0 99:8420.0 100:38767.0 101:35431.0 102:21246.0 103:1062555.0 104:101843.0 105:73545.0 106:4592.0 107:540.0 108:433.0 109:560.0 110:342.0 111:3649.0 112:4750.0 113:10117.0 114:23592.0 115:17668.0 116:13805.0 117:109230.0 118:11975.0 119:17425.0 120:1771.0 121:1068.0 122:264.0 123:223.0 124:490.0 125:776.0 126:5174.0 127:6186.0 128:8002.0 129:97814.0 130:22694.0 131:49810.0 132:9013.0 133:126184.0 134:16740.0 135:11510.0 136:1035.0 137:500.0 138:344.0 139:493.0 140:3254.0 141:3357.0 142:9748.0 143:22182.0 144:4227.0 145:17074.0 146:3198.0 147:375117.0 148:57262.0 149:40239.0 150:4364.0 151:3292.0 152:1340.0 153:638.0 154:1442.0 155:901.0 156:2535.0 157:6798.0 158:14162.0 159:5779.0 160:88878.0 161:22083.0 162:5650.0 163:18841.0 164:2923.0 165:1841.0 166:742.0 167:788.0 168:8599.0 169:3141.0 170:3149.0 171:1006.0 172:5705.0 173:8342.0 174:13824.0 175:13239.0 176:2858.0 177:4854.0 178:983.0 179:658.0 180:226.0 181:294.0 182:780.0 183:469.0 184:1475.0 185:1038.0 186:2184.0 187:1389.0 188:1498.0 189:153465.0 190:31254.0 191:45785.0 192:7932.0 193:3678.0 194:628.0 195:210.0 196:224.0 197:244.0 198:6099.0 199:1204.0 200:4140.0 201:7215.0 202:2512.0 203:5654.0 204:34320.0 205:40466.0 206:9207.0 207:7314.0 208:1426.0 209:633.0 210:149.0 212:74.0 213:144.0 214:1492.0 215:2974.0 216:12410.0 217:452771.0 218:98512.0 219:44043.0 220:7266.0 221:9298.0 222:2680.0 223:805.0 224:547.0 226:505.0 227:230.0 228:2641.0 229:1503.0 230:2441.0 231:8395.0 232:5639.0 233:28087.0 234:10537.0 235:3493.0 236:765.0 237:380.0 238:138.0 239:4.0 240:1827.0 241:924.0 242:4523.0 243:2187.0 244:1605.0 245:628.0 246:2106.0 247:655.0 248:3408.0 249:755.0 250:373.0 251:248.0 252:219.0 253:185.0 254:241.0 255:331.0 256:3267.0 257:3399.0 258:1663.0 259:853.0 260:650.0 261:564.0 262:10720.0 263:3160.0 264:1409.0 265:884.0 266:337.0 267:347.0 268:197.0 269:249.0 270:271.0 271:264.0 272:2570.0 273:753.0 274:5826.0 275:1595.0 276:872.0 277:34584.0 278:10808.0 279:5827.0 280:1564.0 281:536.0 282:286.0 283:236.0 284:153.0 285:130.0 286:34.0 287:39.0 288:2420.0 289:726.0 290:801.0 291:3553.0 292:1079.0 293:635.0 294:186.0 295:68.0 296:25.0 298:31.0 299:4.0 301:86.0 302:522.0 303:229.0 304:371.0 305:2483.0 306:1911.0 307:136807.0 308:40304.0 309:20680.0 310:4279.0 311:1105.0 312:81.0 313:167.0 314:138.0 315:217.0 316:1467.0 317:526.0 318:724.0 319:1128.0 320:646.0 321:177.0 322:41.0 323:45.0 324:4.0 325:3.0 327:13.0 328:21.0 329:21.0 330:1832.0 331:2180.0 332:1221.0 333:603.0 334:141.0 335:15.0 336:43.0 337:24.0 339:27.0 341:17.0 342:10.0 344:19.0 345:27.0 346:252.0 347:21.0 348:14.0 349:18.0 353:35.0 354:19.0 360:8.0 361:25.0 362:2533.0 363:773.0 364:819.0 365:175.0 366:38.0 368:5.0 370:3.0 371:16.0 372:20.0 377:11.0 378:69.0 380:30.0 385:1.0 387:4.0 388:5.0 394:9.0 399:4.0 401:21.0 404:25.0 407:2.0 409:12.0 417:25.0 419:11.0 420:205.0 421:262.0 422:114.0 423:89.0 435:2.0 436:43.0 437:30.0 438:8.0 439:26.0 446:14.0 452:522.0 453:195.0 454:33.0 455:22.0 460:12.0 465:1.0 466:36.0 467:703.0 468:366.0 469:175.0 470:52.0 471:3.0 472:23.0 481:14.0 483:34.0 489:11.0 500:1.0 HMFHBZSHGGEWLO-SOOFDHNKSA-N ribonic acid 597646 292 5460677 C01685 84543 86:34.0 87:189.0 88:350.0 89:1206.0 93:89.0 97:163.0 99:271.0 101:1055.0 102:1149.0 103:14449.0 104:1343.0 105:510.0 111:142.0 113:391.0 114:65.0 115:244.0 116:292.0 117:4183.0 118:357.0 119:78.0 125:85.0 129:1808.0 130:1437.0 131:1358.0 132:316.0 133:4108.0 134:646.0 135:379.0 141:281.0 142:49.0 143:1809.0 144:219.0 145:92.0 147:15767.0 148:2552.0 149:1820.0 150:145.0 151:61.0 157:484.0 159:32.0 161:10.0 163:23.0 169:25.0 170:30.0 173:26.0 175:356.0 176:76.0 177:116.0 178:27.0 185:120.0 187:38.0 189:2428.0 190:352.0 191:906.0 192:80.0 193:89.0 194:28.0 198:15.0 201:107.0 203:52.0 204:1478.0 205:1536.0 206:430.0 207:527.0 208:79.0 209:67.0 213:47.0 214:37.0 215:139.0 216:37.0 217:6180.0 218:1237.0 219:846.0 220:195.0 221:756.0 222:185.0 223:103.0 224:26.0 229:102.0 230:37.0 231:118.0 232:57.0 233:49.0 245:11.0 246:35.0 252:17.0 257:359.0 258:107.0 259:19.0 262:13.0 263:31.0 266:90.0 267:31.0 276:8.0 277:441.0 278:178.0 279:107.0 280:13.0 289:32.0 290:12.0 291:188.0 292:4938.0 293:1422.0 294:700.0 295:175.0 296:14.0 303:73.0 305:792.0 306:277.0 307:714.0 308:242.0 309:84.0 317:13.0 319:63.0 320:41.0 331:186.0 332:87.0 333:1015.0 334:203.0 335:172.0 348:36.0 349:17.0 379:32.0 380:6.0 393:47.0 394:7.0 421:17.0 422:28.0 424:39.0 470:24.0 QXKAIJAYHKCRRA-BXXZVTAOSA-N ribitol 575497 217 827 C00474 7362 85:248.0 86:43.0 87:65.0 88:62.0 89:897.0 90:98.0 92:20.0 95:22.0 99:113.0 100:224.0 101:774.0 102:28.0 103:6316.0 104:624.0 105:415.0 107:35.0 109:433.0 110:374.0 111:71.0 112:1.0 113:273.0 114:80.0 115:19.0 116:274.0 117:7478.0 118:701.0 119:297.0 126:2.0 128:44.0 129:3713.0 130:874.0 131:1633.0 132:149.0 133:1838.0 134:180.0 135:129.0 136:1.0 140:1.0 142:152.0 143:478.0 145:98.0 146:11.0 147:7935.0 148:1218.0 149:625.0 154:14.0 155:280.0 156:23.0 157:910.0 158:67.0 159:46.0 160:682.0 161:214.0 163:96.0 168:28.0 170:214.0 171:249.0 172:78.0 175:33.0 177:60.0 184:254.0 186:170.0 187:30.0 188:1.0 189:1390.0 190:239.0 191:807.0 192:173.0 199:50.0 201:192.0 203:352.0 204:1100.0 205:2227.0 206:389.0 207:148.0 211:6.0 216:1.0 217:5564.0 218:1297.0 219:501.0 220:120.0 221:136.0 223:16.0 224:117.0 228:1.0 229:104.0 230:12.0 231:45.0 233:16.0 234:26.0 239:7.0 243:251.0 244:59.0 245:4.0 246:1.0 251:165.0 277:387.0 278:34.0 279:2.0 297:7.0 299:30.0 302:17.0 305:61.0 307:471.0 308:88.0 309:19.0 317:81.0 319:760.0 320:194.0 321:144.0 322:1.0 332:138.0 349:39.0 HEBKCHPVOIAQTA-ZXFHETKHSA-N raffinose 1120886 361 439242 C00492 3190 85:33.0 86:57.0 89:118.0 97:9.0 99:119.0 101:141.0 103:2918.0 104:200.0 109:167.0 113:29.0 115:39.0 116:161.0 117:590.0 119:118.0 127:20.0 129:3784.0 130:442.0 131:389.0 132:40.0 133:755.0 139:34.0 141:95.0 142:74.0 143:448.0 144:16.0 145:42.0 147:2732.0 148:202.0 149:232.0 150:2.0 153:60.0 155:407.0 156:35.0 157:463.0 158:48.0 159:18.0 161:17.0 162:10.0 163:129.0 169:2550.0 170:335.0 171:169.0 173:16.0 175:16.0 176:9.0 177:47.0 183:139.0 187:22.0 189:460.0 190:124.0 191:1240.0 192:156.0 193:279.0 199:126.0 201:69.0 203:142.0 204:2972.0 205:718.0 206:169.0 207:660.0 208:195.0 209:20.0 215:119.0 216:26.0 217:3764.0 218:881.0 219:323.0 220:12.0 221:196.0 222:14.0 229:132.0 230:216.0 231:139.0 232:98.0 243:746.0 244:120.0 245:188.0 246:21.0 251:50.0 252:38.0 257:109.0 259:33.0 267:57.0 269:3.0 271:759.0 272:96.0 273:117.0 275:14.0 281:115.0 283:60.0 289:15.0 291:66.0 293:16.0 294:7.0 305:51.0 313:9.0 317:6.0 319:155.0 320:74.0 322:1.0 325:10.0 327:112.0 331:56.0 333:31.0 341:47.0 345:9.0 355:13.0 361:3329.0 362:1057.0 363:522.0 364:42.0 433:5.0 437:412.0 438:132.0 439:69.0 451:206.0 452:56.0 453:36.0 489:9.0 MUPFEKGTMRGPLJ-ZQSKZDJDSA-N pyruvic acid 211668 174 1060 C00022 583 86:1271.0 87:3393.0 88:4939.0 89:36864.0 90:3575.0 91:1545.0 99:11670.0 100:9133.0 101:3760.0 102:2314.0 111:260.0 112:118.0 114:1389.0 115:16515.0 116:2607.0 117:44546.0 118:6205.0 119:2711.0 128:303.0 129:840.0 131:2446.0 133:6730.0 143:730.0 144:225.0 145:87.0 149:5066.0 150:761.0 154:28.0 157:97.0 158:2571.0 159:990.0 160:146.0 168:28.0 169:66.0 174:40280.0 175:5050.0 176:1835.0 181:83.0 182:28.0 183:36.0 185:216.0 189:703.0 190:4602.0 191:8324.0 192:1498.0 193:703.0 195:107.0 197:23.0 202:42.0 210:15.0 213:58.0 219:1694.0 220:469.0 232:35.0 236:42.0 237:32.0 238:50.0 243:29.0 245:46.0 246:32.0 253:39.0 257:38.0 278:34.0 284:30.0 285:38.0 287:51.0 316:32.0 319:42.0 324:44.0 325:44.0 326:34.0 331:12.0 332:16.0 336:45.0 343:19.0 345:11.0 346:22.0 347:29.0 349:36.0 359:15.0 362:46.0 371:52.0 372:41.0 391:38.0 398:51.0 400:32.0 401:13.0 432:35.0 443:42.0 464:67.0 485:32.0 486:47.0 490:29.0 492:41.0 LCTONWCANYUPML-UHFFFAOYSA-N pyrophosphate 547021 451 1023 C00013 88522 85:103.0 86:284.0 87:71.0 89:243.0 90:97.0 91:139.0 95:25.0 96:113.0 97:171.0 101:246.0 102:214.0 103:252.0 104:123.0 105:172.0 106:89.0 107:197.0 109:80.0 112:92.0 115:164.0 119:193.0 121:368.0 122:41.0 123:49.0 131:193.0 133:1471.0 134:81.0 135:873.0 137:377.0 143:40.0 144:90.0 147:1405.0 148:135.0 149:418.0 152:68.0 159:170.0 163:33.0 165:36.0 167:139.0 172:36.0 173:17.0 176:50.0 177:117.0 179:67.0 180:18.0 181:81.0 183:141.0 184:152.0 188:81.0 189:180.0 192:160.0 193:1212.0 194:36.0 195:595.0 196:106.0 197:8.0 198:49.0 207:383.0 208:42.0 209:114.0 210:82.0 211:401.0 212:92.0 213:109.0 220:36.0 225:30.0 226:17.0 227:81.0 231:39.0 239:56.0 242:31.0 244:22.0 245:123.0 246:97.0 247:71.0 252:11.0 255:113.0 256:27.0 259:113.0 260:54.0 261:33.0 262:68.0 263:9.0 264:34.0 265:44.0 266:11.0 269:307.0 270:33.0 271:50.0 272:55.0 273:38.0 275:59.0 278:56.0 280:36.0 282:32.0 283:252.0 284:78.0 285:560.0 286:73.0 287:116.0 289:43.0 290:53.0 291:25.0 293:13.0 294:9.0 296:30.0 297:64.0 298:27.0 299:1667.0 300:436.0 301:225.0 302:20.0 305:53.0 308:25.0 311:15.0 312:23.0 313:134.0 314:35.0 315:53.0 316:37.0 317:17.0 318:36.0 322:46.0 328:27.0 330:18.0 333:89.0 335:24.0 340:20.0 343:39.0 347:49.0 350:35.0 351:7.0 353:22.0 354:23.0 355:23.0 356:29.0 357:47.0 358:17.0 360:36.0 361:60.0 362:57.0 363:377.0 364:184.0 365:90.0 366:7.0 367:50.0 370:15.0 371:35.0 372:12.0 374:24.0 382:34.0 390:35.0 392:15.0 394:23.0 396:21.0 399:24.0 403:24.0 405:33.0 406:31.0 407:10.0 408:24.0 409:20.0 410:14.0 411:19.0 421:46.0 423:48.0 424:9.0 425:6.0 433:23.0 435:87.0 438:33.0 439:33.0 441:19.0 449:144.0 450:995.0 451:8341.0 452:2235.0 453:1616.0 454:291.0 455:1.0 456:50.0 458:36.0 465:85.0 466:581.0 467:306.0 469:65.0 470:10.0 472:26.0 476:45.0 477:36.0 478:29.0 480:25.0 481:20.0 487:26.0 497:25.0 XPPKVPWEQAFLFU-UHFFFAOYSA-N propane-1,3-diol NIST 214380 177 10442 C02457 282 85:801.0 86:145.0 87:673.0 99:342.0 100:269.0 101:1134.0 102:390.0 103:1442.0 104:191.0 105:263.0 113:55.0 115:7165.0 116:474.0 119:330.0 129:59.0 130:5199.0 131:1969.0 133:1784.0 135:367.0 145:32.0 147:17505.0 148:2962.0 149:1307.0 150:157.0 151:34.0 163:52.0 164:30.0 176:36.0 177:1417.0 178:147.0 179:81.0 180:21.0 183:38.0 186:23.0 192:22.0 201:32.0 203:21.0 205:278.0 213:45.0 227:17.0 231:24.0 235:29.0 241:30.0 251:33.0 269:24.0 279:50.0 286:13.0 353:13.0 356:13.0 371:32.0 374:26.0 379:17.0 391:22.0 396:18.0 405:19.0 406:20.0 417:18.0 419:22.0 435:15.0 436:24.0 446:13.0 500:20.0 YPFDHNVEDLHUCE-UHFFFAOYSA-N proline 364716 142 145742 C00148 8 85:2056.0 86:1998.0 87:940.0 88:328.0 89:338.0 90:51.0 92:149.0 94:210.0 95:311.0 96:577.0 97:573.0 98:1498.0 99:2820.0 100:4125.0 101:1740.0 102:731.0 103:1654.0 104:106.0 105:427.0 106:176.0 107:465.0 108:67.0 109:52.0 110:311.0 111:232.0 112:301.0 113:996.0 114:329.0 115:1985.0 116:429.0 117:1213.0 118:146.0 119:466.0 120:44.0 121:71.0 122:64.0 123:52.0 124:625.0 125:120.0 126:878.0 127:934.0 128:807.0 129:255.0 131:2440.0 132:478.0 133:3064.0 134:570.0 135:94.0 138:158.0 139:151.0 140:2324.0 141:1105.0 142:160084.0 143:21857.0 144:6216.0 145:351.0 147:17915.0 148:2674.0 149:1091.0 150:66.0 152:85.0 154:93.0 156:89.0 158:368.0 159:85.0 160:31.0 166:8.0 168:85.0 169:16.0 170:1512.0 171:205.0 172:283.0 173:95.0 174:94.0 175:649.0 177:23.0 181:51.0 182:29.0 188:19.0 198:37.0 210:19.0 214:104.0 216:5899.0 217:1120.0 218:633.0 219:99.0 230:135.0 240:124.0 242:98.0 244:451.0 245:50.0 246:27.0 255:25.0 257:65.0 258:18.0 259:98.0 344:19.0 381:14.0 389:16.0 433:15.0 ONIBWKKTOPOVIA-BYPYZUCNSA-N phosphogluconic acid 847013 299 91493 C00345 103827 85:61.0 88:86.0 89:226.0 91:16.0 92:32.0 97:29.0 98:38.0 99:84.0 101:1723.0 102:712.0 103:861.0 104:36.0 105:137.0 111:65.0 113:119.0 114:23.0 115:257.0 116:953.0 117:669.0 119:99.0 120:13.0 121:84.0 123:70.0 125:26.0 129:2231.0 130:390.0 131:1021.0 132:137.0 133:2149.0 134:305.0 135:431.0 136:60.0 139:35.0 141:68.0 142:12.0 143:766.0 144:105.0 145:162.0 146:82.0 147:7630.0 148:1224.0 149:886.0 150:31.0 151:227.0 153:76.0 155:78.0 157:561.0 158:121.0 159:116.0 163:123.0 169:233.0 171:84.0 172:14.0 175:83.0 181:182.0 182:31.0 183:109.0 185:23.0 187:41.0 189:376.0 190:89.0 191:523.0 192:98.0 193:164.0 195:207.0 197:77.0 198:46.0 199:30.0 201:31.0 203:121.0 204:420.0 206:63.0 207:378.0 208:93.0 209:91.0 211:872.0 212:76.0 213:39.0 215:51.0 217:1199.0 218:180.0 219:272.0 220:187.0 221:161.0 222:61.0 224:16.0 225:273.0 227:179.0 228:12.0 229:58.0 230:59.0 243:65.0 247:82.0 259:92.0 269:85.0 270:12.0 271:13.0 272:14.0 273:36.0 277:38.0 283:121.0 284:21.0 286:32.0 292:65.0 298:17.0 299:3561.0 300:635.0 301:298.0 302:98.0 304:34.0 305:61.0 306:18.0 312:26.0 315:1242.0 316:352.0 317:86.0 331:32.0 333:488.0 334:173.0 335:22.0 341:35.0 357:819.0 358:274.0 359:100.0 360:35.0 369:17.0 373:13.0 374:29.0 380:13.0 386:178.0 387:1766.0 388:664.0 389:398.0 390:128.0 391:11.0 392:44.0 395:34.0 396:35.0 397:23.0 398:38.0 405:49.0 414:27.0 416:10.0 422:9.0 425:21.0 428:14.0 429:52.0 431:20.0 436:24.0 438:30.0 440:22.0 444:23.0 449:7.0 454:19.0 459:16.0 469:26.0 471:86.0 472:23.0 475:27.0 BIRSGZKFKXLSJQ-SQOUGZDYSA-N phosphoethanolamine 604335 299 1015 C00346 41988 85:4482.0 86:63617.0 87:12014.0 88:3644.0 89:3383.0 90:821.0 91:1349.0 92:430.0 93:340.0 94:5.0 95:45.0 96:789.0 97:261.0 98:2892.0 99:2491.0 100:203982.0 101:23440.0 102:10502.0 103:8600.0 104:1871.0 105:4659.0 106:990.0 107:3114.0 108:204.0 109:543.0 111:145.0 112:388.0 113:3848.0 114:98861.0 115:59768.0 116:15091.0 117:9619.0 118:1800.0 119:8190.0 120:1538.0 121:5493.0 122:606.0 123:1961.0 124:515.0 125:85.0 128:62.0 129:2129.0 130:30382.0 131:14533.0 132:4840.0 133:53920.0 134:6221.0 135:20939.0 136:2565.0 137:8091.0 138:859.0 139:660.0 140:175.0 141:39.0 142:480.0 143:429.0 144:1058.0 145:853.0 146:2326.0 147:19561.0 148:2696.0 149:2350.0 150:593.0 151:6437.0 152:763.0 153:1171.0 154:260.0 155:22.0 156:709.0 157:254.0 158:1418.0 159:387.0 160:419.0 161:351.0 162:167.0 163:1734.0 164:318.0 165:2830.0 166:497.0 167:2413.0 168:318.0 169:281.0 170:660.0 171:361.0 172:122311.0 173:23433.0 174:125344.0 175:23127.0 176:10057.0 177:3022.0 178:1046.0 179:3142.0 180:684.0 181:8784.0 182:1323.0 183:2992.0 184:64.0 185:156.0 186:1906.0 187:11777.0 188:79520.0 189:20208.0 190:8044.0 191:10923.0 192:2705.0 193:16591.0 194:3172.0 195:9027.0 196:1564.0 197:2092.0 198:253.0 199:283.0 200:85.0 201:117.0 202:55.0 203:294.0 204:221.0 205:2997.0 206:768.0 207:14594.0 208:3232.0 209:3098.0 210:2025.0 211:28375.0 212:3741.0 213:2527.0 214:276.0 215:107.0 216:181.0 217:100.0 219:28.0 221:1363.0 222:185.0 224:87.0 225:10937.0 226:2086.0 227:2518.0 228:393.0 229:88.0 230:53.0 231:38.0 232:392.0 233:79.0 234:40.0 235:71.0 236:964.0 237:366.0 238:344.0 239:228.0 240:775.0 241:761.0 242:179.0 243:172.0 244:8.0 246:5.0 247:38.0 249:281.0 250:97.0 251:28.0 252:391.0 253:729.0 254:353.0 255:865.0 256:158.0 257:127.0 265:118.0 266:127.0 267:794.0 268:625.0 269:1892.0 270:458.0 271:262.0 272:45.0 273:4.0 276:35.0 278:27.0 280:14.0 281:87.0 282:212.0 283:7536.0 284:2227.0 285:2163.0 286:428.0 287:268.0 288:37.0 290:3.0 291:51.0 294:170.0 295:109.0 296:24.0 297:188.0 298:5767.0 299:122279.0 300:32289.0 301:17320.0 302:3081.0 303:1002.0 304:54.0 305:98.0 306:74.0 307:99.0 308:150.0 309:224.0 310:2417.0 311:689.0 312:412.0 313:1724.0 314:9778.0 315:25666.0 316:7519.0 317:3548.0 318:701.0 319:256.0 320:102.0 321:109.0 322:35.0 323:37.0 324:53.0 325:132.0 326:4887.0 327:1738.0 328:21639.0 329:5681.0 330:3172.0 331:674.0 332:106.0 334:22.0 335:2.0 337:21.0 340:99.0 341:1329.0 342:343.0 343:144.0 350:31.0 352:25.0 353:7.0 354:3.0 355:71.0 356:134.0 357:68.0 358:22.0 359:14.0 366:3.0 367:28.0 371:101.0 372:68.0 373:176.0 374:88.0 383:63.0 384:103.0 386:291.0 387:1347.0 388:541.0 389:283.0 390:28.0 398:115.0 399:44.0 400:25.0 401:38.0 402:6.0 413:316.0 414:7758.0 415:3240.0 416:1706.0 417:509.0 418:131.0 420:7.0 429:155.0 431:19.0 435:6.0 454:6.0 470:12.0 471:17.0 492:1.0 SUHOOTKUPISOBE-UHFFFAOYSA-N phosphate 345365 314 1004 C00009 4 85:2157.0 86:4845.0 87:5305.0 88:1544.0 89:6178.0 90:913.0 91:5486.0 92:639.0 93:1090.0 94:256.0 95:178.0 96:901.0 97:221.0 98:1216.0 99:626.0 100:3524.0 103:17906.0 104:4250.0 105:12326.0 106:1911.0 107:7514.0 108:751.0 109:2429.0 110:239.0 112:225.0 113:1044.0 114:607.0 115:23611.0 116:3246.0 117:2166.0 118:1082.0 119:15220.0 120:2183.0 121:11456.0 122:1330.0 123:5152.0 124:478.0 125:397.0 126:608.0 130:541.0 131:11922.0 132:2542.0 133:82619.0 134:12079.0 135:30184.0 136:3182.0 137:17801.0 138:1549.0 139:1516.0 140:106.0 141:38.0 143:303.0 144:110.0 145:852.0 146:352.0 147:11829.0 148:2149.0 149:2002.0 150:962.0 151:12734.0 152:1341.0 153:2065.0 154:229.0 155:225.0 157:186.0 161:725.0 162:345.0 163:2689.0 164:611.0 165:6169.0 166:1281.0 167:5995.0 168:802.0 169:702.0 170:270.0 171:601.0 172:427.0 173:309.0 174:8375.0 175:1438.0 176:1170.0 177:3097.0 178:1271.0 179:3751.0 180:1142.0 181:17093.0 182:2582.0 183:6047.0 184:1278.0 185:815.0 186:332.0 187:214.0 188:347.0 189:5568.0 190:1226.0 191:21424.0 192:4536.0 193:26195.0 194:4803.0 195:6376.0 196:1216.0 197:1848.0 198:512.0 199:299.0 200:318.0 201:67.0 202:241.0 203:104.0 206:258.0 207:22356.0 208:4669.0 209:3774.0 210:1226.0 211:53568.0 212:8122.0 213:3966.0 214:536.0 215:251.0 216:68.0 221:1996.0 222:436.0 223:582.0 224:176.0 225:12691.0 226:2134.0 227:3444.0 228:478.0 229:232.0 230:91.0 233:94.0 235:47.0 237:160.0 238:106.0 239:393.0 240:107.0 241:154.0 242:18.0 243:76.0 244:60.0 248:39.0 249:62.0 250:82.0 251:135.0 252:114.0 253:953.0 254:289.0 255:766.0 256:327.0 257:133.0 258:64.0 261:72.0 263:51.0 266:12.0 267:931.0 268:405.0 269:1724.0 270:392.0 271:338.0 272:124.0 273:86.0 274:51.0 275:104.0 279:10.0 281:20.0 282:213.0 283:13073.0 284:3709.0 285:2127.0 286:429.0 287:69.0 288:68.0 290:87.0 291:16.0 292:60.0 294:88.0 296:13.0 297:172.0 298:3530.0 299:194352.0 300:49418.0 301:26327.0 302:4432.0 303:1082.0 304:228.0 305:87.0 306:177.0 307:170.0 308:128.0 309:164.0 310:108.0 311:123.0 312:74.0 313:765.0 314:25498.0 315:6708.0 316:3215.0 317:575.0 318:83.0 323:28.0 338:46.0 341:66.0 343:26.0 350:26.0 354:47.0 358:95.0 360:89.0 361:46.0 363:33.0 364:27.0 372:92.0 374:78.0 375:97.0 377:18.0 380:30.0 382:39.0 386:28.0 387:35.0 392:36.0 394:38.0 398:32.0 414:36.0 416:26.0 418:25.0 421:47.0 423:39.0 426:18.0 444:39.0 447:43.0 449:37.0 451:28.0 455:23.0 457:16.0 461:39.0 469:37.0 472:26.0 477:6.0 483:38.0 487:24.0 489:50.0 491:50.0 492:51.0 493:66.0 497:45.0 499:49.0 500:21.0 NBIIXXVUZAFLBC-UHFFFAOYSA-N phenylalanine 537804 218 6140 C00079 33 85:116.0 86:960.0 87:386.0 88:130.0 89:524.0 90:333.0 91:7394.0 92:957.0 93:245.0 95:80.0 97:48.0 98:130.0 99:52.0 100:9746.0 101:1177.0 102:805.0 103:1034.0 104:243.0 105:388.0 107:71.0 113:39.0 114:39.0 115:219.0 116:165.0 117:780.0 118:464.0 119:424.0 120:416.0 121:430.0 122:59.0 123:39.0 129:97.0 130:1679.0 131:1133.0 132:1341.0 133:1146.0 134:336.0 135:293.0 136:49.0 138:34.0 139:49.0 140:25.0 141:29.0 142:42.0 144:83.0 145:192.0 146:426.0 147:6295.0 148:898.0 149:575.0 150:95.0 151:46.0 152:15.0 153:27.0 154:22.0 156:27.0 158:130.0 159:184.0 160:581.0 161:110.0 162:249.0 163:322.0 164:97.0 165:70.0 166:20.0 170:26.0 172:26.0 173:36.0 174:206.0 175:105.0 176:336.0 177:374.0 178:83.0 179:42.0 180:31.0 182:17.0 183:47.0 185:37.0 187:18.0 188:20.0 189:27.0 190:164.0 191:107.0 192:10455.0 193:1749.0 194:397.0 195:62.0 196:35.0 198:13.0 202:81.0 203:240.0 204:317.0 205:90.0 206:61.0 210:28.0 211:37.0 215:22.0 216:32.0 218:13238.0 219:2354.0 220:1006.0 221:86.0 235:21.0 239:14.0 266:599.0 267:219.0 268:127.0 270:27.0 277:22.0 278:36.0 279:36.0 282:33.0 284:20.0 286:21.0 294:142.0 295:52.0 297:44.0 299:31.0 300:16.0 301:35.0 308:20.0 310:28.0 311:13.0 313:29.0 314:18.0 315:27.0 317:24.0 320:28.0 324:23.0 326:26.0 329:14.0 331:30.0 334:43.0 336:14.0 337:20.0 339:24.0 341:15.0 343:21.0 346:21.0 351:14.0 352:22.0 362:20.0 363:27.0 364:29.0 366:13.0 367:28.0 369:16.0 374:14.0 375:32.0 378:28.0 380:21.0 382:28.0 385:20.0 386:35.0 389:14.0 390:25.0 392:18.0 393:22.0 394:14.0 402:32.0 403:23.0 404:21.0 406:22.0 407:27.0 411:38.0 413:23.0 414:18.0 416:15.0 418:23.0 419:43.0 420:23.0 421:23.0 422:19.0 423:21.0 424:35.0 425:43.0 426:20.0 427:43.0 429:31.0 434:15.0 436:37.0 437:24.0 438:20.0 440:36.0 443:18.0 447:36.0 450:19.0 451:21.0 452:13.0 469:19.0 479:21.0 481:25.0 499:12.0 COLNVLDHVKWLRT-QMMMGPOBSA-N pentonic acid 596671 292 10264 14734 85:28.0 86:27.0 87:46.0 88:51.0 89:633.0 90:52.0 91:30.0 92:18.0 93:9.0 94:18.0 95:9.0 96:27.0 98:18.0 99:48.0 100:58.0 101:133.0 102:249.0 103:2291.0 104:189.0 105:70.0 106:21.0 107:45.0 109:20.0 110:18.0 111:52.0 112:27.0 113:61.0 114:24.0 115:39.0 116:24.0 117:580.0 118:47.0 119:49.0 120:11.0 121:9.0 122:21.0 123:7.0 124:8.0 125:16.0 126:42.0 127:118.0 128:15.0 129:365.0 130:199.0 131:290.0 132:61.0 133:569.0 134:114.0 135:32.0 136:8.0 137:14.0 138:20.0 139:11.0 140:34.0 141:44.0 142:41.0 143:214.0 144:40.0 145:30.0 146:20.0 147:2129.0 148:303.0 149:185.0 150:8.0 151:14.0 152:14.0 153:20.0 154:16.0 155:26.0 156:6.0 157:102.0 158:18.0 159:123.0 160:47.0 161:27.0 162:16.0 163:64.0 164:17.0 165:11.0 166:21.0 167:16.0 168:14.0 169:108.0 170:28.0 171:55.0 172:11.0 173:15.0 174:13.0 175:35.0 176:19.0 177:30.0 178:32.0 179:18.0 180:17.0 181:17.0 182:19.0 183:25.0 184:12.0 185:70.0 186:14.0 187:34.0 188:15.0 189:381.0 190:75.0 191:73.0 192:30.0 193:31.0 194:27.0 195:25.0 196:13.0 197:26.0 198:6.0 199:106.0 200:24.0 201:26.0 202:11.0 203:22.0 204:182.0 205:215.0 206:68.0 207:46.0 208:16.0 209:11.0 210:18.0 211:31.0 212:26.0 213:14.0 214:7.0 215:56.0 216:16.0 217:2120.0 218:378.0 219:195.0 220:44.0 221:107.0 222:19.0 223:19.0 224:18.0 225:10.0 226:27.0 227:17.0 228:14.0 229:37.0 230:45.0 231:65.0 232:30.0 233:47.0 234:16.0 235:52.0 236:19.0 237:13.0 238:12.0 240:16.0 241:30.0 242:20.0 243:15.0 244:5.0 245:31.0 246:4.0 247:26.0 248:13.0 249:2.0 250:12.0 251:17.0 252:12.0 253:11.0 254:62.0 255:47.0 256:25.0 257:367.0 258:95.0 259:56.0 260:24.0 261:33.0 262:24.0 263:24.0 264:20.0 265:22.0 266:7.0 267:15.0 268:15.0 269:15.0 270:16.0 271:42.0 272:17.0 273:41.0 274:39.0 275:29.0 276:33.0 277:89.0 278:28.0 279:25.0 280:11.0 281:7.0 282:12.0 283:11.0 284:15.0 285:21.0 286:11.0 287:29.0 288:31.0 289:117.0 290:41.0 291:43.0 292:748.0 293:215.0 294:123.0 295:55.0 296:18.0 297:6.0 298:10.0 299:57.0 300:44.0 301:29.0 302:16.0 303:13.0 304:18.0 305:103.0 306:38.0 307:102.0 308:38.0 309:21.0 310:7.0 311:3.0 312:17.0 313:24.0 314:15.0 315:29.0 316:18.0 317:26.0 318:21.0 319:19.0 320:24.0 321:28.0 322:10.0 323:20.0 324:18.0 325:12.0 326:12.0 327:20.0 328:10.0 329:13.0 330:11.0 331:47.0 332:32.0 333:157.0 334:54.0 335:46.0 336:11.0 337:17.0 338:12.0 339:17.0 340:13.0 341:12.0 342:35.0 343:12.0 344:8.0 345:10.0 346:26.0 347:23.0 348:16.0 349:14.0 350:20.0 351:30.0 352:15.0 353:10.0 354:10.0 356:25.0 357:53.0 358:30.0 359:6.0 360:19.0 361:19.0 362:28.0 363:12.0 364:6.0 365:11.0 366:24.0 367:17.0 368:10.0 369:19.0 370:19.0 371:30.0 372:19.0 373:28.0 374:12.0 375:25.0 376:18.0 377:23.0 378:43.0 379:75.0 380:56.0 381:30.0 382:16.0 383:21.0 384:15.0 385:23.0 386:22.0 387:21.0 388:14.0 389:19.0 390:12.0 391:16.0 392:10.0 393:35.0 394:23.0 395:15.0 396:16.0 397:19.0 398:13.0 399:20.0 400:3.0 401:15.0 402:16.0 403:16.0 404:25.0 405:7.0 406:13.0 407:8.0 408:24.0 409:23.0 410:21.0 411:20.0 412:24.0 413:15.0 415:4.0 416:15.0 417:4.0 418:4.0 419:14.0 420:25.0 421:34.0 422:20.0 423:13.0 424:22.0 425:23.0 426:5.0 427:9.0 428:9.0 429:15.0 430:17.0 431:11.0 432:23.0 433:12.0 434:21.0 435:21.0 436:23.0 437:24.0 438:11.0 439:19.0 440:14.0 441:18.0 442:18.0 443:9.0 444:5.0 445:20.0 446:27.0 447:11.0 448:13.0 449:24.0 450:25.0 451:9.0 452:18.0 453:8.0 454:29.0 455:32.0 456:9.0 457:13.0 458:20.0 459:31.0 460:3.0 461:10.0 462:13.0 463:10.0 464:10.0 465:25.0 466:15.0 467:22.0 468:22.0 469:24.0 470:21.0 471:25.0 472:13.0 473:15.0 474:10.0 475:16.0 477:2.0 478:15.0 479:28.0 480:17.0 481:6.0 482:19.0 483:7.0 484:23.0 485:14.0 486:18.0 487:16.0 488:12.0 489:9.0 490:20.0 491:17.0 492:8.0 493:22.0 494:12.0 495:8.0 496:18.0 497:13.0 498:28.0 499:24.0 500:27.0 QXKAIJAYHKCRRA-UHFFFAOYSA-N pelargonic acid 399229 117 8158 C01601 50 85:95.0 86:236.0 88:109.0 89:242.0 90:68.0 94:18.0 95:61.0 96:43.0 98:137.0 99:208.0 101:214.0 102:71.0 105:367.0 116:364.0 117:7457.0 118:623.0 119:191.0 123:20.0 128:63.0 129:2753.0 130:235.0 131:2172.0 132:1576.0 133:343.0 143:171.0 144:20.0 145:577.0 146:129.0 149:75.0 150:22.0 157:39.0 159:78.0 171:92.0 172:28.0 187:106.0 201:79.0 215:2429.0 216:383.0 217:112.0 221:143.0 222:38.0 252:13.0 258:16.0 260:17.0 275:19.0 281:32.0 282:20.0 284:18.0 286:12.0 287:12.0 289:13.0 300:15.0 302:44.0 315:13.0 330:22.0 343:21.0 360:18.0 373:18.0 410:21.0 443:26.0 FBUKVWPVBMHYJY-UHFFFAOYSA-N palmitoleic acid 704511 311 445638 C08362 31379 85:95.0 86:95.0 89:132.0 91:227.0 92:75.0 93:348.0 94:171.0 95:893.0 96:1339.0 97:784.0 98:663.0 99:107.0 101:129.0 103:146.0 105:89.0 107:131.0 109:362.0 110:406.0 111:217.0 112:50.0 115:92.0 116:450.0 117:7088.0 118:479.0 119:360.0 120:51.0 121:116.0 122:41.0 123:218.0 124:151.0 126:42.0 129:2986.0 130:332.0 131:398.0 132:473.0 133:198.0 134:90.0 137:123.0 138:51.0 143:53.0 145:807.0 146:119.0 151:91.0 152:234.0 153:42.0 155:232.0 159:175.0 165:16.0 167:23.0 169:76.0 171:146.0 172:24.0 173:67.0 183:20.0 185:327.0 186:47.0 187:38.0 192:99.0 193:64.0 194:185.0 195:34.0 198:40.0 199:246.0 205:104.0 208:49.0 209:16.0 213:59.0 215:45.0 219:42.0 220:24.0 224:13.0 227:23.0 235:22.0 236:137.0 237:23.0 242:21.0 244:26.0 245:20.0 248:13.0 253:15.0 256:21.0 258:20.0 261:16.0 263:22.0 268:34.0 269:19.0 270:13.0 274:22.0 283:25.0 299:15.0 308:36.0 311:264.0 312:88.0 327:11.0 328:19.0 342:20.0 345:29.0 346:15.0 347:13.0 371:17.0 372:25.0 375:15.0 379:17.0 396:13.0 416:15.0 420:19.0 424:13.0 426:13.0 428:23.0 488:15.0 489:16.0 494:23.0 499:15.0 SECPZKHBENQXJG-FPLPWBNLSA-N palmitic acid 713809 313 985 C00249 11 85:5547.0 86:2174.0 87:1945.0 88:1374.0 89:4967.0 90:773.0 91:1518.0 92:318.0 93:3798.0 94:511.0 95:10592.0 96:1486.0 97:8747.0 98:6953.0 99:4528.0 100:714.0 101:2700.0 102:872.0 103:543.0 105:5528.0 106:406.0 107:1555.0 108:180.0 109:2908.0 110:516.0 111:3724.0 112:1696.0 113:834.0 114:115.0 115:1629.0 116:11477.0 117:187825.0 118:18078.0 119:7322.0 120:225.0 121:1203.0 122:69.0 123:876.0 124:284.0 125:785.0 126:665.0 127:1046.0 128:874.0 129:85186.0 130:10537.0 131:29280.0 132:63732.0 133:12286.0 134:2792.0 135:1095.0 136:18.0 137:184.0 138:79.0 139:360.0 140:397.0 141:366.0 142:251.0 143:5894.0 144:548.0 145:34708.0 146:3903.0 147:1102.0 149:118.0 150:88.0 151:91.0 153:268.0 154:485.0 155:492.0 156:133.0 157:1550.0 158:290.0 159:2960.0 160:496.0 161:172.0 167:306.0 168:201.0 169:235.0 171:2833.0 172:309.0 173:923.0 174:523.0 175:123.0 177:125.0 180:41.0 181:281.0 182:321.0 183:116.0 184:72.0 185:3833.0 186:643.0 187:2450.0 188:684.0 189:189.0 190:75.0 191:117.0 192:33.0 195:534.0 196:154.0 197:77.0 198:60.0 199:878.0 200:221.0 201:5814.0 202:897.0 203:262.0 204:56.0 205:82.0 206:12.0 207:95.0 209:167.0 210:77.0 211:83.0 213:781.0 214:135.0 215:704.0 216:260.0 218:43.0 219:121.0 225:8.0 226:45.0 227:836.0 228:131.0 229:970.0 230:260.0 231:66.0 232:63.0 233:50.0 237:86.0 238:74.0 239:120.0 241:521.0 242:174.0 243:1204.0 244:298.0 245:119.0 255:146.0 256:61.0 257:536.0 258:194.0 269:1449.0 270:456.0 271:471.0 272:143.0 273:123.0 274:69.0 276:39.0 283:255.0 285:1333.0 286:374.0 287:77.0 291:38.0 298:25.0 299:202.0 300:49.0 301:74.0 304:53.0 311:65.0 312:749.0 313:22319.0 314:6366.0 315:1513.0 316:230.0 327:92.0 328:1505.0 329:376.0 330:125.0 332:25.0 353:30.0 358:23.0 375:50.0 382:31.0 388:56.0 398:45.0 399:36.0 400:24.0 408:48.0 420:45.0 421:25.0 425:20.0 442:30.0 458:35.0 459:30.0 461:31.0 466:39.0 474:39.0 493:42.0 IPCSVZSSVZVIGE-UHFFFAOYSA-N oxoproline 485935 156 7405 C01879 10 85:3305.0 86:3646.0 88:224.0 89:349.0 92:90.0 93:31.0 94:268.0 97:300.0 98:1005.0 99:1224.0 100:2213.0 101:88.0 102:773.0 103:769.0 104:198.0 105:507.0 106:72.0 108:279.0 109:95.0 110:674.0 111:220.0 112:3321.0 113:1081.0 114:1752.0 115:792.0 116:101.0 117:1281.0 118:207.0 119:332.0 122:383.0 123:65.0 124:48.0 126:536.0 127:49.0 128:356.0 129:115.0 130:114.0 131:2158.0 132:618.0 133:4526.0 134:754.0 135:255.0 137:24.0 138:84.0 139:101.0 141:560.0 142:564.0 144:150.0 145:44.0 147:25073.0 148:3867.0 149:1964.0 150:231.0 151:110.0 152:34.0 153:44.0 154:924.0 155:543.0 156:125259.0 157:16525.0 158:5271.0 159:295.0 161:60.0 168:216.0 170:226.0 172:75.0 173:47.0 174:264.0 179:19.0 184:105.0 186:103.0 187:45.0 190:138.0 191:44.0 193:24.0 198:10.0 200:33.0 201:26.0 202:22.0 203:17.0 208:35.0 213:44.0 214:995.0 215:198.0 216:25.0 223:14.0 224:15.0 225:28.0 227:32.0 228:286.0 229:106.0 230:4024.0 231:965.0 232:370.0 233:55.0 234:53.0 235:19.0 239:27.0 240:29.0 241:28.0 242:9.0 243:34.0 244:41.0 248:17.0 249:23.0 250:33.0 252:30.0 254:23.0 256:70.0 257:53.0 258:5230.0 259:951.0 260:512.0 261:125.0 262:25.0 266:32.0 268:21.0 270:17.0 273:170.0 274:55.0 275:38.0 276:17.0 279:40.0 280:23.0 281:27.0 284:8.0 286:17.0 287:13.0 292:13.0 312:27.0 318:27.0 330:8.0 351:24.0 366:15.0 369:20.0 373:33.0 374:31.0 375:28.0 376:17.0 378:14.0 381:13.0 384:20.0 387:16.0 388:20.0 392:21.0 396:15.0 412:13.0 419:20.0 422:26.0 426:29.0 428:23.0 432:27.0 433:22.0 437:22.0 439:22.0 441:13.0 445:22.0 447:13.0 449:23.0 452:14.0 453:14.0 454:19.0 455:26.0 459:17.0 461:21.0 462:19.0 463:33.0 464:26.0 467:24.0 468:18.0 469:26.0 475:23.0 486:26.0 492:20.0 493:22.0 ODHCTXKNWHHXJC-VKHMYHEASA-N oxalic acid 260513 190 971 C00209 4923 85:642.0 86:564.0 88:852.0 89:2725.0 90:394.0 91:354.0 92:72.0 93:452.0 95:374.0 99:782.0 100:169.0 101:3135.0 102:7162.0 103:10813.0 104:1629.0 105:3087.0 106:416.0 107:839.0 108:169.0 109:471.0 110:173.0 111:137.0 113:787.0 114:94.0 115:3681.0 116:1325.0 117:6042.0 118:1002.0 119:1067.0 120:91.0 121:33.0 122:65.0 123:314.0 124:97.0 125:300.0 129:68.0 130:184.0 131:11895.0 132:2017.0 133:14362.0 134:1936.0 135:1055.0 136:250.0 137:6022.0 138:535.0 139:6282.0 140:477.0 141:375.0 146:275.0 147:223008.0 148:34909.0 149:18131.0 150:1859.0 151:357.0 152:13.0 153:79.0 154:4.0 159:65.0 163:10.0 165:77.0 167:6803.0 168:578.0 169:6792.0 170:580.0 171:173.0 174:7.0 175:4902.0 176:927.0 177:389.0 178:20.0 180:11.0 181:1.0 184:160.0 185:18.0 190:9140.0 191:1763.0 192:814.0 193:63.0 195:15.0 199:5.0 209:920.0 210:86.0 211:929.0 212:66.0 219:4986.0 220:960.0 221:355.0 222:27.0 483:4.0 MUBZPKHOEPUJKR-UHFFFAOYSA-N ornithine 619548 142 6262 C00077 1964 85:515.0 86:16980.0 87:1881.0 88:785.0 89:171.0 90:774.0 93:282.0 94:323.0 95:262.0 96:691.0 97:827.0 98:1409.0 99:1687.0 100:11511.0 101:1757.0 102:7092.0 103:1863.0 104:364.0 105:106.0 107:420.0 108:53.0 109:312.0 110:1063.0 111:241.0 112:2755.0 113:995.0 114:3073.0 115:2254.0 116:2050.0 117:1860.0 118:502.0 119:135.0 120:141.0 123:189.0 124:822.0 126:2224.0 127:1680.0 128:6549.0 129:1957.0 130:5209.0 131:2996.0 132:2353.0 133:2956.0 134:631.0 135:173.0 136:40.0 137:72.0 138:289.0 139:339.0 140:1078.0 141:878.0 142:83386.0 143:11227.0 144:5040.0 145:806.0 146:4295.0 147:11276.0 148:2087.0 149:1154.0 150:233.0 151:86.0 152:1386.0 153:475.0 154:877.0 155:192.0 156:523.0 158:406.0 159:484.0 160:936.0 161:468.0 162:489.0 163:155.0 164:143.0 165:186.0 166:345.0 167:81.0 168:370.0 169:498.0 170:807.0 171:450.0 172:4278.0 173:838.0 174:33319.0 175:6443.0 176:3663.0 177:621.0 178:151.0 179:50.0 180:136.0 181:301.0 182:131.0 184:497.0 186:1533.0 187:1156.0 188:1070.0 189:1630.0 190:414.0 191:534.0 192:198.0 193:544.0 196:70.0 198:410.0 199:98.0 200:7027.0 201:1482.0 202:1070.0 203:421.0 204:1587.0 205:396.0 212:41.0 213:332.0 214:3295.0 215:996.0 216:3496.0 217:1096.0 218:1742.0 219:373.0 220:479.0 221:221.0 222:123.0 225:71.0 226:284.0 227:127.0 228:123.0 229:259.0 230:329.0 231:493.0 232:317.0 233:212.0 234:158.0 235:76.0 236:46.0 237:15.0 238:281.0 240:5.0 241:593.0 242:491.0 243:297.0 244:527.0 245:176.0 246:147.0 247:172.0 248:146.0 250:131.0 253:158.0 254:31.0 255:110.0 257:291.0 258:1911.0 259:2098.0 260:513.0 261:165.0 262:92.0 263:248.0 266:177.0 270:34.0 271:78.0 272:138.0 273:142.0 274:227.0 275:5.0 276:100.0 277:33.0 278:71.0 285:2.0 286:60.0 287:283.0 288:111.0 289:82.0 290:83.0 292:75.0 295:34.0 296:37.0 298:99.0 299:94.0 300:79.0 301:113.0 302:82.0 303:406.0 304:209.0 305:155.0 306:90.0 307:13.0 311:60.0 312:63.0 313:112.0 315:512.0 316:383.0 317:246.0 318:30.0 319:53.0 323:17.0 325:73.0 326:9.0 327:63.0 329:35.0 330:576.0 331:315.0 332:198.0 333:106.0 336:5.0 339:24.0 340:46.0 342:35.0 344:27.0 345:47.0 347:23.0 348:181.0 349:12.0 350:62.0 352:7.0 353:69.0 355:88.0 356:15.0 357:1.0 361:47.0 363:6.0 364:2.0 365:1.0 367:30.0 368:13.0 375:29.0 376:2.0 378:3.0 381:41.0 382:38.0 388:154.0 393:56.0 398:41.0 399:25.0 401:26.0 403:99.0 404:51.0 405:306.0 406:156.0 407:34.0 408:33.0 415:11.0 417:8.0 418:5.0 419:48.0 420:1262.0 421:698.0 422:323.0 423:49.0 424:76.0 429:26.0 430:22.0 433:41.0 434:20.0 437:30.0 438:31.0 439:18.0 440:5.0 448:55.0 449:1.0 453:75.0 456:36.0 457:48.0 459:63.0 462:5.0 465:50.0 466:11.0 467:30.0 469:39.0 470:50.0 473:16.0 475:47.0 479:26.0 482:67.0 484:26.0 486:30.0 487:8.0 488:52.0 489:47.0 492:47.0 495:58.0 497:24.0 499:48.0 500:11.0 AHLPHDHHMVZTML-BYPYZUCNSA-N oleic acid 781527 129 445639 C00712 1677 85:2028.0 86:501.0 87:461.0 88:450.0 89:1770.0 90:92.0 91:1724.0 92:699.0 93:3684.0 94:1752.0 95:9636.0 96:12465.0 97:7980.0 98:8467.0 99:2044.0 100:150.0 101:659.0 103:66.0 104:2.0 105:1947.0 106:375.0 107:2215.0 108:1397.0 109:5311.0 110:4593.0 111:3398.0 112:1687.0 113:484.0 115:472.0 116:3914.0 117:40886.0 118:4347.0 119:3142.0 120:338.0 121:1983.0 122:672.0 123:2961.0 124:1887.0 125:1309.0 126:423.0 127:149.0 128:199.0 129:34074.0 130:4331.0 131:8342.0 132:8444.0 133:3782.0 134:1224.0 135:1378.0 136:332.0 137:1872.0 138:1600.0 139:640.0 140:137.0 141:288.0 142:9.0 143:2049.0 144:325.0 145:12234.0 146:1557.0 147:594.0 148:449.0 149:672.0 150:235.0 151:1059.0 152:1846.0 153:446.0 154:7.0 155:1030.0 156:213.0 157:960.0 158:189.0 159:878.0 161:382.0 162:178.0 163:245.0 164:183.0 165:658.0 166:865.0 167:403.0 168:187.0 169:805.0 170:310.0 171:1760.0 172:337.0 173:720.0 175:256.0 176:52.0 177:170.0 178:25.0 179:379.0 180:1377.0 181:387.0 182:57.0 183:1061.0 184:132.0 185:2870.0 186:398.0 187:515.0 188:360.0 189:216.0 190:42.0 191:73.0 192:2.0 193:348.0 194:140.0 195:146.0 196:23.0 197:188.0 198:50.0 199:3027.0 200:597.0 201:687.0 204:18.0 207:273.0 208:130.0 209:124.0 211:148.0 212:5.0 213:539.0 214:131.0 215:132.0 216:92.0 217:26.0 220:262.0 221:482.0 222:1212.0 223:262.0 224:32.0 225:65.0 227:560.0 228:139.0 229:201.0 230:48.0 231:50.0 234:25.0 235:218.0 236:277.0 237:47.0 238:14.0 239:153.0 240:6.0 241:476.0 242:97.0 243:77.0 246:114.0 248:26.0 250:10.0 252:52.0 254:43.0 255:256.0 256:55.0 257:153.0 258:92.0 264:1039.0 265:255.0 267:42.0 269:124.0 271:93.0 272:93.0 273:23.0 277:2.0 281:102.0 283:7.0 286:23.0 292:3.0 295:170.0 296:6.0 297:56.0 298:15.0 309:23.0 310:18.0 311:121.0 312:33.0 323:12.0 324:56.0 325:1.0 338:130.0 339:4680.0 340:1394.0 341:359.0 342:9.0 343:1.0 354:431.0 355:46.0 358:302.0 359:98.0 360:102.0 361:16.0 374:13.0 390:10.0 422:1.0 462:6.0 ZQPPMHVWECSIRJ-KTKRTIGZSA-N N-methylalanine 288133 130 5288725 C02721 46153 98:431.0 103:361.0 127:88.0 128:210.0 130:18385.0 131:1890.0 142:364.0 218:235.0 219:19.0 232:139.0 233:14.0 242:5.0 281:20.0 342:4.0 370:1.0 378:12.0 415:3.0 484:3.0 497:12.0 GDFAOVXKHJXLEI-VKHMYHEASA-N nicotinamide 469827 179 936 C00153 1749 85:163.0 86:62.0 88:15.0 93:250.0 94:28.0 95:14.0 99:2.0 100:441.0 102:35.0 104:246.0 105:493.0 106:197.0 107:167.0 108:39.0 110:86.0 113:68.0 114:53.0 119:38.0 122:5.0 130:17.0 131:146.0 133:48.0 136:1730.0 137:162.0 138:49.0 143:12.0 147:1383.0 148:106.0 149:87.0 151:12.0 161:6.0 162:2.0 171:59.0 174:10.0 175:40.0 179:4411.0 180:519.0 181:144.0 183:21.0 184:100.0 186:1.0 189:21.0 190:22.0 191:17.0 193:247.0 194:104.0 201:89.0 204:4.0 205:40.0 210:32.0 213:5.0 217:3.0 218:11.0 219:7.0 226:19.0 231:7.0 233:16.0 238:29.0 241:16.0 243:398.0 244:67.0 245:37.0 247:2.0 257:6.0 272:10.0 283:14.0 287:1.0 294:28.0 298:1.0 299:1.0 300:39.0 304:1.0 313:8.0 319:6.0 331:11.0 343:1.0 358:8.0 365:9.0 374:8.0 376:21.0 379:28.0 392:27.0 408:6.0 417:20.0 439:5.0 456:11.0 463:4.0 468:2.0 475:17.0 483:9.0 487:3.0 489:12.0 494:13.0 497:15.0 DFPAKSUCGFBDDF-UHFFFAOYSA-N N-acetylmannosamine 722897 319 439281 C00645 14817 85:4.0 86:39.0 87:791.0 88:39.0 89:233.0 90:24.0 91:8.0 92:15.0 93:43.0 94:13.0 95:18.0 96:9.0 97:4.0 98:45.0 99:101.0 100:46.0 101:79.0 102:5.0 103:418.0 104:33.0 105:43.0 106:8.0 107:21.0 108:29.0 109:20.0 110:98.0 111:30.0 112:44.0 113:62.0 114:48.0 115:13.0 116:132.0 117:365.0 118:46.0 119:28.0 120:11.0 121:28.0 122:10.0 123:17.0 124:10.0 125:23.0 127:3.0 128:48.0 129:623.0 130:79.0 131:125.0 132:19.0 133:130.0 134:37.0 135:12.0 137:45.0 138:37.0 139:21.0 141:55.0 142:23.0 143:53.0 144:48.0 145:8.0 146:46.0 147:722.0 148:115.0 149:91.0 150:39.0 151:6.0 152:9.0 153:41.0 154:25.0 155:19.0 156:8.0 157:144.0 158:79.0 159:15.0 160:23.0 161:9.0 162:17.0 163:40.0 164:21.0 165:12.0 166:9.0 167:27.0 168:15.0 169:22.0 170:33.0 171:92.0 172:37.0 173:183.0 174:53.0 175:28.0 176:24.0 177:16.0 178:9.0 179:4.0 180:12.0 181:3.0 182:4.0 183:22.0 184:21.0 185:18.0 186:22.0 187:17.0 188:4.0 189:56.0 190:25.0 192:15.0 193:8.0 194:6.0 195:16.0 196:11.0 197:23.0 199:5.0 200:38.0 201:38.0 202:287.0 203:56.0 205:312.0 206:45.0 207:16.0 208:1.0 209:7.0 210:10.0 211:25.0 212:22.0 213:66.0 214:10.0 215:10.0 216:9.0 217:119.0 218:45.0 219:13.0 220:17.0 222:16.0 224:3.0 225:8.0 226:13.0 227:17.0 228:12.0 229:39.0 230:7.0 231:78.0 232:24.0 233:16.0 234:6.0 235:17.0 236:4.0 237:4.0 238:19.0 239:27.0 240:9.0 241:2.0 242:20.0 243:79.0 244:31.0 245:20.0 246:18.0 247:12.0 249:19.0 250:6.0 251:8.0 252:14.0 253:23.0 254:21.0 255:22.0 256:11.0 257:10.0 258:19.0 259:4.0 260:8.0 261:14.0 262:19.0 263:23.0 264:1.0 265:1.0 268:7.0 269:17.0 270:18.0 271:4.0 272:9.0 273:21.0 274:80.0 275:31.0 276:14.0 277:8.0 278:7.0 279:12.0 280:9.0 281:20.0 282:17.0 283:9.0 284:7.0 285:9.0 287:25.0 288:8.0 289:21.0 290:14.0 291:6.0 292:24.0 294:13.0 295:25.0 297:5.0 298:19.0 300:15.0 301:22.0 302:23.0 303:8.0 304:5.0 305:7.0 306:1.0 307:15.0 308:6.0 309:7.0 310:9.0 311:18.0 313:13.0 314:3.0 315:23.0 317:10.0 318:17.0 319:140.0 320:38.0 321:37.0 322:6.0 323:8.0 325:23.0 326:26.0 328:2.0 332:12.0 333:50.0 334:27.0 335:25.0 336:4.0 338:3.0 339:28.0 341:22.0 342:2.0 343:3.0 344:15.0 345:9.0 346:6.0 347:25.0 348:17.0 349:10.0 350:15.0 351:10.0 352:5.0 353:13.0 354:17.0 355:6.0 357:4.0 358:7.0 360:28.0 362:2.0 363:20.0 364:15.0 365:9.0 367:10.0 368:13.0 369:14.0 370:2.0 371:15.0 372:13.0 373:12.0 374:18.0 375:2.0 376:1.0 377:13.0 378:3.0 379:13.0 380:4.0 381:11.0 382:10.0 385:13.0 386:6.0 387:22.0 388:13.0 389:20.0 390:13.0 391:1.0 392:3.0 393:6.0 394:11.0 395:5.0 396:9.0 397:3.0 398:1.0 399:3.0 403:6.0 405:9.0 406:2.0 407:17.0 408:6.0 409:23.0 410:11.0 411:12.0 412:14.0 413:21.0 414:10.0 415:15.0 416:6.0 417:2.0 418:10.0 419:6.0 420:2.0 421:4.0 422:6.0 423:2.0 424:9.0 425:3.0 426:12.0 427:1.0 428:11.0 429:3.0 430:22.0 431:9.0 432:13.0 433:12.0 435:6.0 436:6.0 437:9.0 438:19.0 439:1.0 440:4.0 441:7.0 442:2.0 444:16.0 445:13.0 446:11.0 447:11.0 449:13.0 450:2.0 451:10.0 452:6.0 453:8.0 454:26.0 456:13.0 457:9.0 458:25.0 460:8.0 461:12.0 462:6.0 463:19.0 464:11.0 465:5.0 466:10.0 467:6.0 468:3.0 469:2.0 470:13.0 471:7.0 472:13.0 473:10.0 474:4.0 475:2.0 476:7.0 477:4.0 478:4.0 479:8.0 480:13.0 481:6.0 483:14.0 484:3.0 485:15.0 486:10.0 488:3.0 489:5.0 490:16.0 491:20.0 493:10.0 494:10.0 496:21.0 497:3.0 498:4.0 499:19.0 500:4.0 OVRNDRQMDRJTHS-ZTVVOAFPSA-N N-acetylglutamate 604748 216 70914 C00624 62256 85:107814.0 86:18458.0 87:11769.0 88:11138.0 89:14892.0 90:2982.0 91:3720.0 92:524.0 93:740.0 94:486.0 95:6384.0 96:2407.0 97:5303.0 98:35189.0 99:25848.0 100:19887.0 101:23815.0 102:9882.0 103:77075.0 104:9354.0 105:4287.0 106:699.0 107:415.0 108:1738.0 109:1106.0 110:2483.0 111:20118.0 112:15357.0 113:5447.0 114:10062.0 115:11909.0 116:108594.0 117:47576.0 118:12294.0 119:6445.0 120:703.0 121:557.0 122:267.0 123:124.0 124:1230.0 125:4404.0 126:166496.0 127:21377.0 128:6040.0 129:37019.0 130:31951.0 131:37579.0 132:11043.0 133:43197.0 134:7480.0 135:4064.0 136:709.0 137:280.0 138:1999.0 139:934.0 140:14772.0 141:5268.0 142:30289.0 143:10726.0 144:14135.0 145:12872.0 146:28630.0 147:69669.0 148:12460.0 149:25205.0 150:3795.0 151:1987.0 152:1140.0 153:22999.0 154:5018.0 155:1445.0 156:195019.0 157:45022.0 158:183647.0 159:65313.0 160:16541.0 161:3350.0 162:2353.0 163:1705.0 164:1003.0 165:843.0 166:641.0 167:330.0 168:514.0 169:3825.0 170:9647.0 171:6038.0 172:17669.0 173:9142.0 174:60911.0 175:12669.0 176:3460.0 177:973.0 178:325.0 179:733.0 180:494.0 181:347.0 182:2076.0 183:1229.0 184:15673.0 185:5443.0 186:98398.0 187:22656.0 188:6528.0 189:12610.0 190:2709.0 191:2631.0 192:1052.0 193:696.0 194:160.0 196:285.0 197:725.0 198:2226.0 199:5597.0 200:22415.0 201:7725.0 202:6117.0 203:2619.0 204:14199.0 205:3911.0 206:1546.0 207:206.0 208:155.0 210:398.0 211:566.0 212:388.0 213:275.0 214:1345.0 215:1201.0 216:132595.0 217:37251.0 218:9971.0 219:1712.0 220:518.0 221:50.0 223:149.0 224:132.0 225:260.0 226:3052.0 227:949.0 228:55985.0 229:9110.0 230:15162.0 231:4109.0 232:1748.0 233:1645.0 234:445.0 235:642.0 236:161.0 238:63.0 239:110.0 241:202.0 242:194.0 243:9674.0 244:3070.0 245:979.0 246:393.0 247:196.0 248:1287.0 249:1619.0 250:624.0 251:267.0 252:152.0 253:219.0 254:142.0 255:124.0 256:171.0 257:239.0 258:760.0 259:1802.0 260:642.0 261:927.0 262:305.0 263:212.0 265:107.0 266:91.0 267:119.0 268:125.0 269:67.0 270:130.0 271:149.0 272:458.0 273:299.0 274:637.0 275:382.0 276:16201.0 277:14476.0 278:5511.0 279:1758.0 280:475.0 281:66.0 282:121.0 283:104.0 284:429.0 285:230.0 286:143.0 287:167.0 288:314.0 289:2130.0 290:6194.0 291:2490.0 292:919.0 293:354.0 294:207.0 295:111.0 296:112.0 297:142.0 300:889.0 301:515.0 304:103.0 305:192.0 306:164.0 307:457.0 308:234.0 309:168.0 310:68.0 311:58.0 312:32.0 315:330.0 317:680.0 318:32817.0 319:10976.0 320:3888.0 321:745.0 322:182.0 323:62.0 324:21.0 325:2.0 331:9.0 333:526.0 334:217.0 335:130.0 336:26.0 339:7.0 341:20.0 343:6.0 344:35.0 345:51.0 346:28.0 347:31.0 348:132.0 349:59.0 350:20.0 351:10.0 352:12.0 356:11.0 358:132.0 359:72.0 360:34.0 361:43.0 362:39.0 363:21.0 367:4.0 369:7.0 371:18.0 374:17.0 375:24.0 376:71.0 377:30.0 378:29.0 379:120.0 380:50.0 381:25.0 383:6.0 384:18.0 386:24.0 387:58.0 388:51.0 390:57.0 391:18.0 394:22.0 398:5.0 400:1.0 404:46.0 405:34.0 406:10.0 420:14.0 422:9.0 423:1.0 425:6.0 426:10.0 427:9.0 435:25.0 436:7.0 437:7.0 439:8.0 440:10.0 442:1.0 443:12.0 444:6.0 445:20.0 447:2.0 448:6.0 449:1.0 450:7.0 451:9.0 452:3.0 455:10.0 456:10.0 458:2.0 463:16.0 465:27.0 466:21.0 468:15.0 470:2.0 474:3.0 476:5.0 477:6.0 478:1.0 480:4.0 482:3.0 483:1.0 487:1.0 490:1.0 491:9.0 493:2.0 494:15.0 495:34.0 497:8.0 498:6.0 499:6.0 500:6.0 RFMMMVDNIPUKGG-YFKPBYRVSA-N n-acetyl-d-hexosamine 746341 319 24139 C03878 1674 85:448.0 86:230.0 88:655.0 89:9641.0 90:778.0 99:345.0 100:2544.0 101:2131.0 102:964.0 103:45456.0 104:4561.0 105:1970.0 106:10.0 113:655.0 114:2492.0 115:766.0 116:104.0 117:11596.0 118:1129.0 119:1434.0 126:279.0 127:100.0 128:346.0 129:15183.0 130:2624.0 131:3200.0 133:18066.0 134:1988.0 135:689.0 140:72.0 141:221.0 142:588.0 143:1887.0 144:357.0 146:152.0 147:49213.0 148:7660.0 149:5097.0 150:404.0 151:125.0 154:287.0 156:370.0 157:16485.0 158:2488.0 159:1263.0 160:179.0 161:548.0 162:65.0 163:1714.0 164:213.0 165:18.0 168:79.0 169:745.0 170:110.0 172:4718.0 173:2803.0 174:729.0 175:1005.0 176:65.0 177:888.0 178:227.0 179:89.0 181:46.0 182:26.0 184:4.0 186:47.0 187:62.0 188:563.0 189:5420.0 190:1879.0 191:2919.0 192:623.0 193:148.0 194:6.0 198:9.0 200:239.0 201:1244.0 202:782.0 203:893.0 204:4708.0 205:30375.0 206:6071.0 207:3146.0 208:330.0 209:52.0 210:98.0 212:30.0 214:441.0 215:207.0 216:640.0 217:17793.0 218:3709.0 219:1782.0 220:251.0 221:1065.0 222:257.0 223:157.0 224:7.0 228:23.0 229:4567.0 230:1680.0 231:1220.0 232:430.0 233:68.0 234:113.0 235:656.0 236:147.0 237:41.0 238:10.0 240:143.0 241:76.0 242:255.0 243:281.0 244:337.0 245:241.0 246:244.0 247:585.0 248:53.0 249:3.0 252:30.0 254:23.0 256:243.0 257:86.0 258:37.0 259:277.0 260:290.0 261:124.0 262:1263.0 263:852.0 264:230.0 265:196.0 268:524.0 269:33.0 270:76.0 272:17.0 273:49.0 274:85.0 275:144.0 276:11.0 277:721.0 278:238.0 279:75.0 283:27.0 284:17.0 287:12.0 288:322.0 289:64.0 291:947.0 292:273.0 293:35.0 294:15.0 300:28.0 302:483.0 303:144.0 304:89.0 305:879.0 306:331.0 307:946.0 308:293.0 309:42.0 311:28.0 312:10.0 314:49.0 315:2.0 316:42.0 318:281.0 319:26076.0 320:7869.0 321:3845.0 322:694.0 323:135.0 330:16.0 331:70.0 332:259.0 333:136.0 334:342.0 335:197.0 336:81.0 342:80.0 343:31.0 344:117.0 347:24.0 348:15.0 364:42.0 373:17.0 376:29.0 381:7.0 386:18.0 391:22.0 402:144.0 406:2.0 419:16.0 463:22.0 OVRNDRQMDRJTHS-FMDGEEDCSA-N N-acetyl-D-galactosamine 723255 202 110343 85:627.0 86:261.0 87:21356.0 88:1373.0 89:5326.0 90:130.0 91:161.0 95:237.0 96:68.0 97:1088.0 98:343.0 99:1634.0 100:2143.0 101:1471.0 102:1075.0 103:9375.0 104:938.0 105:1028.0 107:87.0 108:134.0 109:278.0 111:454.0 112:509.0 113:954.0 114:629.0 115:703.0 116:3570.0 117:10573.0 118:1265.0 119:647.0 120:158.0 122:136.0 123:291.0 124:123.0 125:136.0 126:277.0 127:331.0 128:962.0 129:16447.0 130:3216.0 131:3281.0 132:1286.0 133:6166.0 134:438.0 135:149.0 137:248.0 138:58.0 140:42.0 141:1434.0 142:316.0 143:1702.0 144:1107.0 145:329.0 146:190.0 147:18808.0 148:3552.0 149:2323.0 150:140.0 153:893.0 154:952.0 155:488.0 157:4243.0 158:2100.0 159:570.0 161:55.0 162:41.0 163:384.0 165:121.0 166:88.0 168:313.0 169:675.0 170:704.0 171:2653.0 173:5548.0 174:1158.0 175:84.0 177:135.0 178:16.0 180:14.0 184:226.0 185:748.0 186:872.0 187:280.0 189:1900.0 190:477.0 191:510.0 192:134.0 194:27.0 195:343.0 196:241.0 197:149.0 198:137.0 200:810.0 201:588.0 202:8508.0 203:1305.0 204:1920.0 205:8310.0 206:1430.0 207:844.0 208:107.0 209:162.0 210:301.0 211:207.0 212:393.0 213:1335.0 214:244.0 215:230.0 216:103.0 217:3185.0 221:188.0 222:38.0 223:133.0 225:171.0 226:20.0 227:304.0 228:120.0 229:833.0 230:291.0 231:1428.0 232:218.0 233:43.0 234:15.0 236:26.0 237:189.0 238:319.0 239:97.0 241:36.0 242:96.0 243:2060.0 244:493.0 245:223.0 246:329.0 247:92.0 248:39.0 250:54.0 252:13.0 253:29.0 254:40.0 255:338.0 256:115.0 257:45.0 258:71.0 259:77.0 260:19.0 261:49.0 262:19.0 263:25.0 264:23.0 265:53.0 269:302.0 270:80.0 271:28.0 274:1973.0 275:432.0 276:56.0 278:116.0 283:50.0 284:72.0 285:249.0 286:96.0 288:22.0 289:54.0 290:12.0 292:45.0 294:13.0 296:39.0 297:25.0 298:23.0 299:96.0 300:113.0 301:114.0 302:78.0 303:151.0 304:65.0 305:209.0 306:51.0 307:88.0 309:26.0 310:14.0 311:23.0 312:72.0 313:43.0 314:41.0 315:18.0 316:12.0 317:19.0 318:21.0 319:3357.0 320:887.0 321:437.0 322:81.0 323:22.0 327:146.0 330:24.0 332:42.0 333:1104.0 334:367.0 335:137.0 336:46.0 341:33.0 342:63.0 344:11.0 345:138.0 346:33.0 347:35.0 352:28.0 354:15.0 357:18.0 358:46.0 361:21.0 365:47.0 366:40.0 374:25.0 375:12.0 376:25.0 377:19.0 379:14.0 390:42.0 391:20.0 392:54.0 401:37.0 402:58.0 406:30.0 410:21.0 411:15.0 412:27.0 419:27.0 421:31.0 424:15.0 425:76.0 426:5.0 428:29.0 429:19.0 430:19.0 431:22.0 432:37.0 433:33.0 434:33.0 435:67.0 436:39.0 438:36.0 439:35.0 440:13.0 441:13.0 442:48.0 444:16.0 446:25.0 447:21.0 451:23.0 452:30.0 453:13.0 454:20.0 457:13.0 460:44.0 462:29.0 464:52.0 466:13.0 470:20.0 471:28.0 480:23.0 481:24.0 482:12.0 487:17.0 490:29.0 491:15.0 495:12.0 498:12.0 myristic acid 634414 117 11005 C06424 127 85:1672.0 86:922.0 87:259.0 88:617.0 89:2301.0 90:194.0 91:565.0 93:1089.0 94:262.0 95:2947.0 96:479.0 97:1977.0 98:1752.0 99:1650.0 100:382.0 101:1406.0 104:452.0 105:1305.0 106:321.0 107:394.0 108:204.0 109:725.0 110:354.0 111:699.0 112:710.0 116:3547.0 117:55137.0 118:5160.0 119:1775.0 120:155.0 121:314.0 122:68.0 123:74.0 124:132.0 125:204.0 128:186.0 129:23236.0 130:2963.0 131:10163.0 132:11889.0 133:3977.0 134:251.0 135:196.0 137:213.0 142:380.0 143:1660.0 144:258.0 145:6827.0 146:1002.0 154:132.0 157:1595.0 158:190.0 159:829.0 160:108.0 165:86.0 167:466.0 168:55.0 171:571.0 172:167.0 173:1219.0 174:373.0 182:85.0 184:132.0 185:1121.0 186:96.0 187:483.0 188:195.0 190:289.0 194:89.0 195:15.0 197:77.0 199:354.0 200:238.0 201:1314.0 202:210.0 210:76.0 213:352.0 214:117.0 215:254.0 216:112.0 222:61.0 225:68.0 226:54.0 227:76.0 228:80.0 229:237.0 230:251.0 236:18.0 238:15.0 239:50.0 240:46.0 241:393.0 242:363.0 243:137.0 244:281.0 246:56.0 250:55.0 251:52.0 253:35.0 255:197.0 256:135.0 257:304.0 258:149.0 265:135.0 266:9.0 267:40.0 268:20.0 270:86.0 271:172.0 273:243.0 274:51.0 281:39.0 285:4066.0 286:965.0 287:455.0 288:81.0 289:46.0 292:47.0 302:41.0 306:80.0 313:35.0 314:11.0 315:14.0 316:113.0 321:192.0 322:27.0 325:23.0 327:25.0 329:41.0 330:45.0 334:24.0 337:8.0 338:30.0 339:17.0 344:39.0 346:67.0 347:84.0 359:31.0 368:8.0 377:45.0 385:12.0 390:23.0 391:18.0 393:30.0 403:17.0 405:18.0 439:24.0 441:22.0 461:23.0 466:59.0 467:34.0 469:28.0 491:18.0 TUNFSRHWOTWDNC-UHFFFAOYSA-N myo-inositol 730022 305 892 C00137 1741 85:113.0 86:491.0 87:31.0 88:19.0 89:298.0 90:43.0 95:6.0 99:170.0 100:411.0 101:320.0 102:164.0 103:3399.0 104:366.0 105:2.0 107:22.0 108:49.0 109:262.0 111:243.0 112:149.0 113:176.0 114:90.0 115:187.0 116:296.0 117:1042.0 118:228.0 119:212.0 121:1.0 123:6.0 124:38.0 125:22.0 126:73.0 127:67.0 128:163.0 129:4240.0 130:611.0 131:1566.0 132:262.0 133:3203.0 134:572.0 135:421.0 136:43.0 138:92.0 139:9.0 140:9.0 142:100.0 143:992.0 144:486.0 145:176.0 147:12285.0 148:1910.0 149:1382.0 150:114.0 151:150.0 152:3.0 153:80.0 154:28.0 155:134.0 157:450.0 158:183.0 159:71.0 161:161.0 162:19.0 165:22.0 168:8.0 169:204.0 170:123.0 171:159.0 172:11.0 173:59.0 174:708.0 175:214.0 177:312.0 178:31.0 179:9.0 181:23.0 182:233.0 183:125.0 184:165.0 185:64.0 189:488.0 190:276.0 191:5177.0 192:982.0 193:356.0 194:65.0 196:54.0 197:732.0 198:524.0 199:90.0 200:284.0 201:47.0 203:128.0 204:1900.0 205:544.0 206:210.0 207:117.0 208:190.0 209:44.0 210:51.0 211:40.0 212:15.0 214:11.0 215:101.0 216:5.0 217:8834.0 218:1837.0 219:969.0 220:74.0 221:785.0 222:165.0 223:125.0 224:40.0 226:190.0 227:115.0 228:140.0 229:48.0 230:117.0 231:157.0 232:21.0 233:1.0 236:4.0 239:56.0 240:36.0 241:98.0 242:8.0 243:275.0 244:82.0 245:10.0 246:20.0 254:17.0 255:20.0 256:6.0 257:11.0 264:22.0 265:1345.0 266:233.0 267:22.0 268:55.0 271:46.0 272:45.0 274:3.0 279:20.0 289:1.0 291:437.0 292:80.0 293:120.0 297:3.0 298:227.0 299:108.0 301:104.0 303:79.0 305:5040.0 306:1576.0 307:694.0 308:57.0 309:60.0 312:9.0 316:7.0 317:110.0 318:2317.0 319:848.0 320:390.0 321:73.0 322:29.0 324:10.0 327:4.0 330:51.0 331:6.0 332:17.0 343:14.0 353:16.0 354:55.0 360:1.0 367:360.0 368:76.0 369:43.0 371:3.0 373:39.0 374:49.0 379:15.0 382:80.0 385:33.0 393:92.0 394:22.0 395:3.0 403:4.0 404:4.0 405:15.0 412:14.0 418:12.0 420:32.0 422:3.0 432:284.0 433:196.0 434:130.0 437:1.0 442:52.0 443:101.0 445:21.0 446:5.0 448:2.0 455:30.0 456:22.0 458:46.0 464:5.0 478:1.0 483:6.0 CDAISMWEOUEBRE-UHFFFAOYSA-N methionine 483560 176 6137 C00073 45 86:209.0 87:157.0 88:89.0 92:28.0 96:49.0 98:179.0 100:943.0 101:113.0 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491:135.0 DLRVVLDZNNYCBX-ABXHMFFYSA-N mannose 645856 205 18950 C00159 70 85:142.0 89:1499.0 90:197.0 97:127.0 100:159.0 101:419.0 103:3780.0 104:287.0 105:648.0 112:23.0 113:305.0 114:520.0 115:388.0 116:86.0 117:2228.0 118:207.0 119:568.0 124:18.0 125:22.0 129:3108.0 131:511.0 133:1928.0 134:567.0 135:210.0 141:65.0 143:275.0 144:234.0 147:7354.0 150:205.0 152:14.0 157:1447.0 158:309.0 159:104.0 160:3213.0 161:172.0 162:117.0 163:130.0 164:22.0 167:7.0 169:89.0 170:14.0 173:88.0 175:60.0 177:42.0 182:15.0 184:29.0 186:52.0 187:26.0 189:515.0 190:188.0 191:219.0 192:43.0 196:14.0 201:144.0 202:39.0 203:32.0 205:3704.0 206:597.0 207:409.0 209:33.0 211:114.0 214:12.0 215:50.0 216:172.0 217:1691.0 218:443.0 219:113.0 220:43.0 221:176.0 222:41.0 223:24.0 226:16.0 228:22.0 229:373.0 230:9.0 232:50.0 234:78.0 235:30.0 241:19.0 242:23.0 244:89.0 248:25.0 254:20.0 257:21.0 259:30.0 260:22.0 262:50.0 271:51.0 291:138.0 292:49.0 305:37.0 306:15.0 307:39.0 318:47.0 319:1902.0 320:541.0 322:17.0 372:13.0 476:16.0 WQZGKKKJIJFFOK-QTVWNMPRSA-N maltotriose 1176044 361 439586 C01835 84521 85:2289.0 86:1107.0 87:1856.0 88:1048.0 89:11031.0 90:1060.0 91:652.0 92:201.0 93:121.0 94:240.0 95:525.0 96:664.0 97:2907.0 98:443.0 99:1934.0 100:3182.0 101:6896.0 102:3193.0 103:45196.0 104:4117.0 105:5028.0 106:356.0 107:488.0 108:225.0 109:2412.0 110:402.0 111:1693.0 112:454.0 113:1828.0 114:1470.0 115:2305.0 116:3828.0 117:26968.0 118:2734.0 119:2261.0 120:199.0 121:186.0 122:101.0 123:327.0 124:115.0 125:542.0 126:475.0 127:1865.0 128:966.0 129:30243.0 130:4702.0 131:6482.0 132:1317.0 133:13076.0 134:1734.0 135:1511.0 136:155.0 137:205.0 138:228.0 139:697.0 140:399.0 141:1093.0 142:1869.0 143:6172.0 144:1017.0 145:1934.0 146:525.0 147:62194.0 148:10008.0 149:7621.0 150:872.0 151:759.0 152:390.0 153:1283.0 154:567.0 155:4835.0 156:1138.0 157:6574.0 158:1428.0 159:1156.0 160:10813.0 161:2113.0 162:643.0 163:2008.0 164:349.0 165:347.0 166:199.0 167:676.0 168:625.0 169:19409.0 170:3049.0 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493:43.0 494:38.0 495:47.0 496:47.0 497:50.0 499:13.0 500:16.0 FYGDTMLNYKFZSV-DZOUCCHMSA-N maltose 946601 204 439186 C00208 1979 85:18.0 86:40.0 87:38.0 89:640.0 90:50.0 94:3.0 95:51.0 96:226.0 97:52.0 98:60.0 99:10.0 100:262.0 101:31.0 102:157.0 103:2571.0 104:171.0 105:231.0 108:7.0 109:86.0 111:17.0 112:13.0 113:130.0 114:62.0 116:82.0 117:1560.0 118:98.0 119:98.0 125:5.0 127:10.0 128:39.0 129:1849.0 130:331.0 131:223.0 132:24.0 133:813.0 134:81.0 140:25.0 141:77.0 142:107.0 143:428.0 145:58.0 147:3256.0 148:427.0 149:324.0 150:26.0 151:72.0 153:172.0 154:645.0 155:415.0 156:509.0 157:424.0 158:111.0 159:44.0 160:636.0 161:170.0 162:19.0 163:205.0 164:29.0 165:12.0 167:23.0 168:29.0 169:1498.0 170:149.0 171:74.0 173:51.0 174:285.0 175:35.0 177:64.0 179:112.0 180:55.0 183:16.0 184:2.0 185:19.0 189:468.0 190:38.0 191:829.0 192:158.0 193:141.0 195:14.0 198:67.0 199:25.0 201:40.0 203:320.0 204:4249.0 205:1631.0 206:496.0 208:114.0 210:84.0 212:27.0 213:4.0 215:9.0 216:59.0 217:2396.0 218:581.0 219:223.0 220:68.0 221:182.0 222:39.0 224:3.0 225:17.0 226:21.0 229:144.0 230:46.0 231:198.0 232:58.0 233:75.0 234:9.0 235:1.0 239:35.0 240:58.0 241:13.0 242:16.0 243:478.0 244:130.0 245:97.0 246:25.0 247:96.0 248:12.0 250:47.0 253:12.0 254:8.0 255:2.0 256:5.0 257:34.0 259:48.0 262:31.0 267:41.0 268:121.0 270:12.0 271:435.0 272:78.0 273:36.0 274:7.0 276:31.0 277:35.0 279:21.0 281:38.0 283:32.0 287:14.0 293:2.0 295:3.0 300:85.0 301:6.0 304:12.0 305:57.0 306:8.0 311:4.0 312:28.0 316:2.0 317:32.0 319:490.0 320:177.0 321:32.0 322:21.0 325:25.0 327:37.0 329:34.0 331:120.0 332:35.0 344:21.0 345:23.0 355:21.0 356:47.0 360:65.0 361:2593.0 362:908.0 363:420.0 364:61.0 365:43.0 366:24.0 368:5.0 370:6.0 375:15.0 378:8.0 379:19.0 383:1.0 388:12.0 390:30.0 391:7.0 398:50.0 400:33.0 401:44.0 415:58.0 420:25.0 423:9.0 426:1.0 451:20.0 453:2.0 477:8.0 480:84.0 481:2.0 482:8.0 486:18.0 494:39.0 495:20.0 GUBGYTABKSRVRQ-PICCSMPSSA-N malic acid 463180 233 525 C00711 1391 85:66.0 87:316.0 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343:182.0 344:98.0 345:138.0 346:41.0 347:34.0 348:24.0 349:19.0 352:23.0 354:6.0 355:70.0 356:46.0 357:79.0 358:31.0 359:31.0 360:38.0 367:12.0 368:6.0 369:54.0 370:10.0 371:3.0 372:18.0 373:114.0 374:72.0 375:71.0 383:10.0 385:24.0 386:86.0 387:796.0 388:329.0 389:501.0 390:208.0 391:142.0 392:43.0 393:5.0 394:12.0 398:15.0 401:15.0 406:6.0 407:10.0 409:6.0 416:42.0 417:33.0 418:59.0 419:49.0 420:27.0 424:24.0 426:3.0 429:69.0 430:44.0 431:34.0 432:116.0 433:163.0 434:65.0 435:66.0 436:17.0 440:22.0 441:25.0 442:9.0 443:30.0 445:9.0 446:34.0 448:35.0 450:37.0 451:27.0 453:12.0 454:21.0 455:31.0 456:23.0 457:22.0 459:13.0 460:20.0 462:23.0 465:6.0 466:7.0 467:13.0 468:14.0 470:109.0 471:68.0 472:53.0 475:15.0 476:7.0 480:24.0 483:3.0 486:6.0 489:10.0 492:13.0 493:7.0 494:14.0 500:7.0 INAPMGSXUVUWAF-GFWFORPUSA-N inosine 5'-monophosphate 1016811 169 8582 C00130 31242 87:68.0 89:59.0 91:75.0 95:92.0 96:48.0 98:85.0 99:128.0 100:42.0 101:160.0 105:72.0 106:69.0 108:39.0 109:62.0 110:57.0 111:37.0 113:198.0 115:118.0 116:126.0 117:138.0 121:72.0 122:58.0 123:62.0 125:63.0 127:100.0 129:478.0 130:162.0 133:331.0 135:74.0 138:59.0 139:70.0 140:139.0 141:61.0 143:101.0 147:894.0 148:205.0 149:147.0 151:79.0 153:75.0 158:33.0 166:56.0 167:38.0 168:26.0 169:2863.0 170:314.0 171:237.0 176:30.0 177:51.0 179:65.0 183:47.0 184:66.0 186:33.0 193:526.0 194:115.0 195:71.0 197:27.0 204:39.0 207:468.0 208:99.0 209:407.0 210:67.0 211:522.0 212:64.0 215:88.0 217:136.0 218:38.0 219:68.0 221:65.0 225:77.0 227:59.0 229:56.0 230:749.0 231:180.0 232:91.0 240:42.0 241:76.0 243:422.0 244:106.0 252:23.0 253:87.0 258:318.0 260:43.0 263:61.0 264:31.0 265:85.0 266:67.0 277:43.0 279:40.0 280:48.0 281:280.0 283:35.0 284:28.0 285:31.0 287:29.0 289:41.0 290:15.0 293:69.0 299:593.0 300:118.0 301:129.0 302:31.0 303:34.0 305:17.0 307:70.0 308:47.0 315:1289.0 316:358.0 317:185.0 318:22.0 320:40.0 321:42.0 323:63.0 328:78.0 329:47.0 331:26.0 332:24.0 333:35.0 335:48.0 336:16.0 338:45.0 340:54.0 341:40.0 342:69.0 343:36.0 344:29.0 345:13.0 356:71.0 357:48.0 362:45.0 369:35.0 370:53.0 371:45.0 375:33.0 377:23.0 378:55.0 384:44.0 386:17.0 390:47.0 396:35.0 399:38.0 400:29.0 412:60.0 414:19.0 419:42.0 429:50.0 431:16.0 435:14.0 444:38.0 449:21.0 480:27.0 481:31.0 493:26.0 495:42.0 GRSZFWQUAKGDAV-KQYNXXCUSA-N inosine 897184 230 6021 C00294 1728 85:163.0 86:64.0 97:4.0 99:41.0 101:305.0 103:1289.0 106:14.0 111:59.0 113:48.0 115:238.0 116:92.0 117:269.0 129:3413.0 130:316.0 131:520.0 134:189.0 142:6.0 143:110.0 144:7.0 145:89.0 147:473.0 153:24.0 157:39.0 163:23.0 166:12.0 169:201.0 171:4.0 174:37.0 189:2.0 193:773.0 194:49.0 195:1.0 201:420.0 202:29.0 203:3.0 204:4.0 207:213.0 209:266.0 215:14.0 216:5.0 217:1674.0 218:322.0 219:156.0 230:1148.0 231:201.0 232:66.0 237:443.0 238:38.0 243:386.0 244:46.0 245:926.0 246:111.0 247:45.0 249:5.0 257:44.0 258:89.0 259:388.0 260:88.0 265:82.0 267:41.0 280:118.0 281:542.0 282:67.0 283:36.0 299:68.0 307:66.0 309:6.0 319:11.0 323:53.0 338:6.0 348:10.0 353:7.0 386:20.0 395:3.0 409:5.0 434:14.0 448:17.0 451:12.0 462:9.0 485:10.0 498:5.0 UGQMRVRMYYASKQ-KQYNXXCUSA-N hypoxanthine 619128 265 790 C00262 1663 85:17650.0 86:12163.0 87:3151.0 88:967.0 89:1497.0 90:1362.0 91:1011.0 92:2327.0 93:2705.0 94:2109.0 95:8249.0 96:4731.0 97:4274.0 98:10523.0 99:10631.0 100:18705.0 101:4328.0 102:2856.0 103:1825.0 104:825.0 105:732.0 106:877.0 107:1246.0 108:1010.0 109:1929.0 110:7804.0 111:16720.0 112:8157.0 113:3184.0 114:2386.0 115:2768.0 116:1782.0 117:3672.0 118:1096.0 119:3047.0 120:887.0 121:1152.0 122:1601.0 123:7675.0 124:5924.0 125:27347.0 126:4669.0 127:1631.0 128:4687.0 129:757.0 130:3064.0 131:18005.0 132:5577.0 133:6437.0 134:1529.0 135:1034.0 136:2233.0 137:1880.0 138:8120.0 139:6776.0 140:1825.0 141:1929.0 142:12534.0 143:3438.0 144:1712.0 145:493.0 146:711.0 147:19727.0 148:4999.0 149:2359.0 150:4433.0 151:2592.0 152:7155.0 153:4871.0 154:2331.0 155:1643.0 156:2287.0 157:2149.0 158:22398.0 159:5210.0 160:2267.0 161:502.0 162:394.0 163:1842.0 164:1604.0 165:5114.0 166:21893.0 167:4343.0 168:2152.0 169:1875.0 170:2814.0 171:2433.0 172:25772.0 173:12314.0 174:8155.0 175:2628.0 176:1019.0 177:4304.0 178:1275.0 179:2286.0 180:8006.0 181:23910.0 182:4922.0 183:2543.0 184:916.0 185:769.0 186:465.0 187:209.0 188:189.0 189:326.0 190:187.0 191:7629.0 192:5425.0 193:30133.0 194:5220.0 195:2554.0 196:864.0 197:3961.0 198:1176.0 199:496.0 200:988.0 201:248.0 202:221.0 204:217.0 205:1352.0 206:35628.0 207:20005.0 208:10550.0 209:2627.0 210:1084.0 211:5263.0 212:1486.0 213:820.0 214:538.0 215:156.0 216:489.0 217:174.0 218:225.0 219:297.0 220:262.0 221:828.0 222:4925.0 223:4441.0 224:3263.0 225:1129.0 226:661.0 227:351.0 228:97.0 229:195.0 230:147.0 231:207.0 232:151.0 233:193.0 234:205.0 235:2975.0 236:1563.0 237:1821.0 238:11769.0 239:5264.0 240:1756.0 241:760.0 242:212.0 243:89.0 244:140.0 247:92.0 248:185.0 249:7113.0 250:2098.0 251:1656.0 252:1217.0 253:658.0 254:322.0 255:148.0 256:80.0 257:318.0 258:415.0 259:325.0 260:58.0 261:87.0 262:19.0 263:758.0 264:1686.0 265:252895.0 266:61751.0 267:24493.0 268:4214.0 269:475.0 270:207.0 271:223.0 272:227.0 273:16.0 274:264.0 275:322.0 276:174.0 277:136.0 278:39.0 279:8482.0 280:83394.0 281:21166.0 282:8018.0 283:1374.0 284:256.0 285:53.0 286:24.0 288:20.0 292:8.0 295:2.0 296:6.0 297:44.0 298:3.0 299:123.0 302:23.0 307:16.0 309:19.0 312:47.0 313:19.0 314:10.0 315:37.0 316:36.0 318:3.0 323:6.0 326:15.0 330:75.0 331:14.0 332:11.0 334:6.0 335:10.0 337:1.0 338:11.0 341:13.0 349:23.0 350:3.0 353:2.0 357:26.0 358:20.0 361:14.0 365:12.0 366:8.0 370:30.0 374:5.0 376:44.0 377:17.0 379:9.0 396:3.0 399:1.0 406:24.0 410:1.0 417:1.0 420:111.0 421:43.0 422:7.0 428:1.0 434:1.0 436:10.0 438:6.0 440:1.0 442:12.0 447:6.0 448:10.0 451:7.0 453:4.0 457:16.0 462:11.0 466:2.0 468:29.0 486:17.0 488:2.0 492:4.0 497:1.0 FDGQSTZJBFJUBT-UHFFFAOYSA-N hydroxylamine 255241 146 787 C00192 139 85:633.0 86:2313.0 87:825.0 88:529.0 91:101.0 92:48.0 96:39.0 99:99.0 100:1181.0 101:208.0 103:445.0 105:237.0 109:19.0 116:169.0 117:579.0 118:114.0 119:2103.0 120:482.0 121:248.0 124:18.0 126:27.0 129:42.0 131:1281.0 132:298.0 133:4524.0 135:417.0 136:79.0 142:20.0 144:27.0 145:78.0 146:4294.0 147:2233.0 148:673.0 149:132.0 161:231.0 172:17.0 187:19.0 188:77.0 190:14.0 204:105.0 205:68.0 238:22.0 240:12.0 250:163.0 251:91.0 252:19.0 253:25.0 270:16.0 321:15.0 346:16.0 355:58.0 478:14.0 AVXURJPOCDRRFD-UHFFFAOYSA-N hydroxycarbamate NIST 325948 278 16639161 7010 86:1090.0 87:384.0 89:78.0 99:251.0 102:276.0 107:178.0 108:1.0 110:207.0 119:381.0 127:1.0 131:531.0 132:298.0 133:1122.0 135:10.0 143:27.0 146:671.0 147:8487.0 148:1209.0 149:624.0 155:128.0 157:23.0 160:1255.0 161:198.0 162:131.0 163:12.0 169:38.0 171:2468.0 172:143.0 173:288.0 186:141.0 189:1974.0 190:204.0 193:109.0 194:27.0 205:140.0 206:5.0 207:302.0 208:56.0 209:7.0 221:55.0 261:10.0 267:55.0 278:1598.0 279:432.0 280:178.0 281:41.0 341:33.0 355:42.0 481:1.0 DRAJWRKLRBNJRQ-UHFFFAOYSA-M histidine 664395 154 6274 C00135 58170 132:965.0 153:2576.0 154:57570.0 155:11163.0 166:1042.0 167:250.0 226:659.0 238:1978.0 239:480.0 253:84.0 254:7954.0 255:1931.0 256:779.0 257:542.0 258:37.0 266:374.0 267:124.0 299:459.0 312:23.0 328:161.0 330:104.0 355:85.0 356:618.0 357:289.0 371:225.0 372:23.0 420:9.0 435:44.0 436:68.0 HNDVDQJCIGZPNO-YFKPBYRVSA-N hexuronic acid 667373 160 152867 4554 85:209.0 86:138.0 88:682.0 89:1276.0 90:42.0 91:290.0 92:40.0 93:62.0 95:157.0 97:343.0 98:187.0 99:94.0 100:117.0 101:506.0 102:533.0 103:960.0 104:6.0 105:780.0 107:90.0 108:8.0 109:195.0 110:46.0 111:190.0 112:6.0 113:192.0 114:283.0 115:385.0 117:357.0 118:42.0 119:105.0 127:38.0 128:156.0 129:885.0 130:376.0 131:441.0 132:5.0 133:1378.0 134:249.0 135:228.0 137:19.0 141:7.0 142:42.0 143:2086.0 144:371.0 145:116.0 146:7.0 147:5275.0 148:672.0 149:566.0 150:34.0 151:11.0 152:4.0 156:37.0 157:165.0 158:103.0 159:1.0 160:6047.0 161:799.0 162:164.0 163:178.0 164:21.0 165:16.0 170:49.0 171:818.0 172:29.0 173:53.0 174:62.0 175:244.0 176:19.0 177:121.0 178:14.0 185:80.0 186:9.0 187:14.0 188:7.0 189:1288.0 190:272.0 191:437.0 192:85.0 193:22.0 200:24.0 201:31.0 202:5.0 203:30.0 204:548.0 205:494.0 206:89.0 207:146.0 212:2.0 213:72.0 214:51.0 215:52.0 216:192.0 217:1086.0 218:162.0 219:505.0 220:183.0 221:270.0 222:60.0 227:261.0 228:29.0 229:32.0 230:24.0 231:209.0 232:76.0 233:18.0 234:6.0 235:1.0 240:4.0 244:5.0 245:82.0 246:33.0 252:1.0 256:13.0 258:1.0 260:11.0 262:5.0 263:1.0 268:2.0 270:5.0 274:180.0 275:21.0 276:1.0 277:124.0 278:12.0 281:1.0 288:1.0 291:107.0 292:150.0 293:33.0 301:1.0 305:406.0 306:82.0 307:86.0 314:160.0 316:2.0 317:5.0 318:24.0 319:177.0 320:36.0 321:2.0 329:2.0 332:43.0 333:4010.0 334:1346.0 335:647.0 336:134.0 337:21.0 364:238.0 365:65.0 366:17.0 372:1.0 388:28.0 389:7.0 391:1.0 393:1.0 396:5.0 416:1.0 418:2.0 419:4.0 423:123.0 424:18.0 436:2.0 484:1.0 IAJILQKETJEXLJ-UHFFFAOYSA-N hexose-6-phosphate 806282 387 208 C02965 18607 89:205.0 90:34.0 100:62.0 101:173.0 103:155.0 105:83.0 113:36.0 114:63.0 116:51.0 117:51.0 129:326.0 130:58.0 131:112.0 133:153.0 135:38.0 143:37.0 145:25.0 147:476.0 148:80.0 157:90.0 160:244.0 161:48.0 169:18.0 189:27.0 191:42.0 205:21.0 211:118.0 216:24.0 217:145.0 218:44.0 219:21.0 225:30.0 227:17.0 231:19.0 247:31.0 248:13.0 285:42.0 298:19.0 299:223.0 300:63.0 301:70.0 302:32.0 305:24.0 307:13.0 315:124.0 316:28.0 329:15.0 331:29.0 332:21.0 338:19.0 341:32.0 343:35.0 351:14.0 357:130.0 358:66.0 359:34.0 370:14.0 373:27.0 375:27.0 381:18.0 384:17.0 385:17.0 386:77.0 387:346.0 388:198.0 389:93.0 390:25.0 405:22.0 406:18.0 414:14.0 415:17.0 427:18.0 446:20.0 447:17.0 451:14.0 467:16.0 469:14.0 470:25.0 471:36.0 472:30.0 473:34.0 492:19.0 495:13.0 NBSCHQHZLSJFNQ-UHFFFAOYSA-N hexonic acid 698302 217 604 100866 85:4516.0 86:1527.0 87:7244.0 88:3762.0 89:20346.0 90:1668.0 91:1161.0 92:385.0 93:296.0 94:327.0 95:832.0 96:443.0 97:3951.0 98:678.0 99:5414.0 100:1202.0 101:19281.0 102:19463.0 103:145699.0 104:14299.0 105:7979.0 106:535.0 107:1368.0 108:238.0 109:357.0 110:174.0 111:2060.0 112:443.0 113:4047.0 114:728.0 115:6155.0 116:5400.0 117:71550.0 118:7479.0 119:7784.0 120:708.0 121:457.0 122:71.0 123:259.0 124:139.0 125:757.0 126:430.0 127:2683.0 128:684.0 129:52214.0 130:14079.0 131:28017.0 132:4539.0 133:52707.0 134:6969.0 135:4442.0 136:377.0 137:346.0 138:125.0 139:271.0 140:260.0 141:1695.0 142:1224.0 143:32451.0 144:3975.0 145:3735.0 146:863.0 147:302515.0 148:46818.0 149:31672.0 150:3062.0 151:1525.0 152:206.0 153:1863.0 154:434.0 155:1006.0 156:587.0 157:22594.0 158:2634.0 159:2454.0 160:362.0 161:1900.0 162:418.0 163:2712.0 164:457.0 165:327.0 166:113.0 167:150.0 168:119.0 169:5145.0 170:908.0 171:5586.0 172:759.0 173:1532.0 174:375.0 175:4617.0 176:853.0 177:2120.0 178:399.0 179:310.0 180:151.0 181:215.0 182:136.0 183:338.0 184:206.0 185:555.0 186:204.0 187:564.0 188:221.0 189:35656.0 190:9154.0 191:17814.0 192:2971.0 193:1738.0 194:299.0 195:122.0 196:119.0 197:2601.0 198:397.0 199:356.0 200:149.0 201:1292.0 202:588.0 203:2636.0 204:27189.0 205:62463.0 206:13493.0 207:10555.0 208:1621.0 209:782.0 210:195.0 211:140.0 212:65.0 213:254.0 214:217.0 215:1288.0 216:592.0 217:77350.0 218:16976.0 219:13477.0 220:4181.0 221:13929.0 222:3071.0 223:1629.0 224:365.0 225:243.0 226:108.0 227:822.0 228:251.0 229:7050.0 230:1931.0 231:3220.0 232:1037.0 233:636.0 234:181.0 235:218.0 236:180.0 237:145.0 238:181.0 239:101.0 240:134.0 241:960.0 242:356.0 243:1933.0 244:806.0 245:4473.0 246:1083.0 247:1020.0 248:298.0 249:246.0 250:109.0 251:176.0 252:70.0 253:133.0 254:104.0 255:170.0 256:85.0 257:713.0 258:232.0 259:933.0 260:282.0 261:281.0 262:104.0 263:504.0 264:254.0 265:917.0 266:344.0 267:231.0 268:76.0 269:1304.0 270:386.0 271:745.0 272:244.0 273:317.0 274:40.0 275:82.0 276:175.0 277:10637.0 278:3741.0 279:1964.0 280:526.0 281:221.0 282:24.0 283:81.0 284:43.0 285:116.0 286:61.0 287:165.0 288:117.0 289:226.0 290:171.0 291:5313.0 292:43850.0 293:14631.0 294:6640.0 295:1458.0 296:362.0 297:73.0 298:23.0 299:75.0 300:36.0 301:151.0 303:355.0 304:839.0 305:27544.0 306:10022.0 307:9312.0 308:2495.0 309:988.0 310:155.0 311:87.0 312:57.0 313:39.0 314:89.0 315:995.0 316:460.0 317:797.0 318:1072.0 319:27789.0 320:9253.0 321:5902.0 322:1471.0 323:485.0 324:120.0 325:103.0 326:61.0 329:65.0 330:181.0 331:2892.0 332:2166.0 333:39868.0 334:14092.0 335:6491.0 336:1490.0 337:282.0 338:139.0 339:62.0 340:62.0 342:56.0 343:613.0 344:347.0 345:2653.0 346:879.0 347:640.0 348:245.0 349:67.0 351:178.0 352:75.0 354:78.0 355:44.0 356:39.0 357:78.0 358:367.0 359:7197.0 360:2732.0 361:1246.0 362:338.0 363:114.0 365:25.0 366:98.0 367:193.0 368:110.0 370:46.0 375:39.0 378:108.0 379:689.0 380:436.0 381:115.0 382:91.0 384:67.0 389:335.0 390:277.0 391:173.0 392:194.0 393:732.0 394:692.0 395:415.0 396:167.0 397:115.0 398:24.0 399:64.0 403:61.0 404:106.0 405:873.0 406:875.0 407:860.0 408:384.0 409:233.0 410:52.0 411:83.0 412:39.0 413:39.0 415:42.0 417:42.0 419:109.0 421:206.0 422:364.0 423:2672.0 424:1437.0 425:733.0 426:231.0 432:442.0 433:4846.0 434:2906.0 435:3989.0 436:1877.0 437:861.0 438:314.0 439:130.0 441:28.0 442:33.0 443:20.0 447:126.0 448:176.0 449:183.0 450:81.0 451:44.0 452:68.0 457:45.0 458:35.0 459:46.0 462:39.0 463:34.0 465:38.0 466:39.0 467:102.0 468:43.0 469:76.0 471:26.0 473:60.0 474:50.0 478:39.0 481:30.0 482:49.0 483:20.0 484:33.0 485:44.0 486:31.0 491:37.0 493:103.0 494:135.0 495:114.0 496:71.0 497:41.0 498:44.0 RGHNJXZEOKUKBD-UHFFFAOYSA-N hexitol 704741 217 453 C00392 255 85:79.0 88:37.0 92:32.0 94:14.0 97:41.0 99:235.0 100:26.0 101:41.0 102:73.0 103:1566.0 104:206.0 105:96.0 109:97.0 110:36.0 111:111.0 112:66.0 113:39.0 114:55.0 115:112.0 116:320.0 117:397.0 118:41.0 119:91.0 127:84.0 129:2437.0 130:240.0 131:990.0 132:120.0 133:2109.0 135:188.0 136:36.0 138:15.0 141:58.0 142:51.0 143:712.0 144:95.0 146:64.0 147:9643.0 148:1032.0 149:1104.0 150:133.0 151:66.0 153:37.0 154:15.0 155:45.0 156:56.0 157:114.0 158:38.0 159:64.0 162:22.0 163:54.0 165:18.0 169:33.0 171:28.0 172:20.0 173:32.0 175:121.0 176:49.0 177:65.0 178:54.0 180:19.0 181:27.0 182:35.0 183:24.0 185:56.0 186:24.0 187:39.0 188:28.0 189:431.0 190:280.0 191:2851.0 192:494.0 193:203.0 194:46.0 195:24.0 196:20.0 199:31.0 202:25.0 203:33.0 204:2084.0 205:484.0 206:209.0 207:184.0 208:54.0 209:29.0 210:49.0 213:49.0 214:30.0 216:52.0 217:4285.0 218:777.0 219:295.0 222:73.0 223:57.0 225:24.0 228:21.0 229:8.0 230:158.0 233:26.0 235:39.0 237:36.0 243:68.0 245:37.0 246:36.0 247:35.0 248:31.0 249:20.0 250:15.0 253:24.0 255:58.0 257:49.0 258:44.0 259:29.0 262:31.0 264:36.0 265:224.0 266:50.0 267:60.0 268:28.0 269:38.0 271:33.0 278:32.0 279:39.0 280:25.0 281:34.0 282:14.0 283:18.0 285:17.0 287:71.0 289:31.0 290:18.0 291:203.0 292:92.0 293:144.0 294:16.0 297:26.0 302:38.0 304:74.0 305:2094.0 306:618.0 307:304.0 314:18.0 317:125.0 318:2595.0 319:905.0 320:416.0 321:110.0 323:29.0 324:22.0 336:25.0 338:25.0 344:38.0 353:16.0 357:21.0 360:29.0 361:29.0 362:27.0 365:15.0 367:52.0 368:39.0 373:25.0 379:31.0 381:27.0 385:15.0 386:24.0 388:23.0 393:128.0 394:66.0 400:21.0 407:31.0 414:47.0 418:36.0 419:13.0 421:18.0 426:34.0 433:58.0 437:23.0 438:24.0 439:24.0 440:21.0 442:30.0 444:25.0 448:31.0 449:48.0 451:28.0 452:18.0 456:19.0 458:26.0 459:31.0 477:24.0 478:17.0 484:34.0 487:27.0 489:20.0 491:18.0 492:17.0 495:28.0 499:13.0 FBPFZTCFMRRESA-UHFFFAOYSA-N heptadecanoic acid 751309 117 10465 727 86:84.0 89:126.0 93:146.0 95:297.0 97:364.0 98:171.0 99:152.0 101:71.0 105:120.0 107:47.0 109:65.0 111:142.0 112:68.0 113:69.0 116:319.0 117:6884.0 118:515.0 119:190.0 123:26.0 125:38.0 129:2928.0 130:357.0 131:779.0 132:2003.0 133:510.0 134:126.0 141:18.0 143:248.0 145:1080.0 146:130.0 149:39.0 152:19.0 153:14.0 159:91.0 163:18.0 171:63.0 174:86.0 177:28.0 182:19.0 187:82.0 189:15.0 197:18.0 201:212.0 202:62.0 213:28.0 215:30.0 227:23.0 241:13.0 242:13.0 243:71.0 257:25.0 283:45.0 284:36.0 285:41.0 288:28.0 297:17.0 300:19.0 301:23.0 302:33.0 308:19.0 314:23.0 315:28.0 316:27.0 317:23.0 320:12.0 326:58.0 327:578.0 328:196.0 329:37.0 330:26.0 332:12.0 333:13.0 334:18.0 338:25.0 342:81.0 345:34.0 349:14.0 350:20.0 353:12.0 354:22.0 357:18.0 362:14.0 368:31.0 386:16.0 391:13.0 407:14.0 441:17.0 450:14.0 452:17.0 453:22.0 454:29.0 457:18.0 460:24.0 465:21.0 469:16.0 471:13.0 473:24.0 474:19.0 477:22.0 478:24.0 479:26.0 483:21.0 486:27.0 488:15.0 490:22.0 494:18.0 495:24.0 497:23.0 499:17.0 500:16.0 KEMQGTRYUADPNZ-UHFFFAOYSA-N guanosine 954962 324 6802 C00387 1966 85:1543.0 86:695.0 87:960.0 88:305.0 89:2775.0 90:249.0 91:343.0 93:203.0 94:284.0 95:499.0 96:239.0 97:2078.0 98:737.0 99:4070.0 100:2326.0 101:4073.0 102:1037.0 103:34450.0 104:3406.0 105:1568.0 106:62.0 107:214.0 109:142.0 110:455.0 111:1465.0 112:454.0 113:1897.0 114:483.0 115:8354.0 116:2447.0 117:6988.0 118:924.0 119:1155.0 120:232.0 121:117.0 122:147.0 123:259.0 124:207.0 125:458.0 126:538.0 127:917.0 128:347.0 129:8734.0 130:1540.0 131:5420.0 132:1425.0 133:6822.0 134:1511.0 135:1021.0 136:292.0 137:132.0 138:600.0 139:302.0 140:531.0 141:1713.0 142:1027.0 143:3986.0 144:981.0 145:1559.0 146:2839.0 147:27792.0 148:4607.0 149:3282.0 150:543.0 151:415.0 152:307.0 153:1353.0 154:308.0 155:706.0 156:2088.0 157:3224.0 158:2370.0 159:678.0 160:408.0 161:224.0 162:222.0 163:409.0 164:248.0 165:886.0 166:3125.0 167:575.0 168:444.0 169:7379.0 170:1166.0 171:3233.0 172:586.0 173:871.0 174:546.0 175:362.0 176:163.0 177:359.0 178:193.0 179:571.0 180:716.0 181:329.0 182:440.0 183:244.0 184:236.0 185:98.0 186:101.0 187:305.0 188:221.0 189:1982.0 190:1372.0 191:1608.0 192:622.0 193:690.0 194:431.0 195:354.0 196:284.0 197:211.0 198:374.0 199:110.0 201:253.0 202:87.0 203:387.0 204:1826.0 205:986.0 206:945.0 207:1068.0 208:1030.0 209:430.0 210:407.0 211:136.0 212:78.0 213:59.0 214:21.0 215:525.0 216:169.0 217:10591.0 218:2542.0 219:1259.0 220:489.0 221:723.0 222:590.0 223:337.0 224:301.0 225:64.0 226:49.0 227:37.0 229:697.0 230:11215.0 231:3428.0 232:1503.0 233:315.0 234:380.0 235:110.0 236:239.0 237:303.0 238:841.0 239:312.0 240:159.0 241:64.0 242:24.0 243:8321.0 244:2037.0 245:25735.0 246:5652.0 247:2341.0 248:587.0 249:142.0 250:260.0 251:664.0 252:232.0 253:273.0 254:70.0 255:8.0 257:418.0 258:440.0 259:3621.0 260:888.0 261:351.0 262:262.0 263:172.0 264:3343.0 265:841.0 266:504.0 267:197.0 268:55.0 271:152.0 272:26.0 273:28.0 274:59.0 275:26.0 276:134.0 277:167.0 278:965.0 279:784.0 280:16955.0 281:4530.0 282:1983.0 283:512.0 284:24.0 285:11.0 286:24.0 287:5.0 288:79.0 290:77.0 291:115.0 292:272.0 293:296.0 294:2118.0 295:4048.0 296:5363.0 297:1547.0 298:410.0 299:331.0 300:40.0 301:59.0 302:58.0 304:91.0 305:103.0 306:271.0 307:61.0 308:924.0 309:397.0 310:93.0 311:34.0 313:66.0 314:43.0 316:60.0 317:37.0 318:106.0 319:241.0 320:467.0 321:212.0 322:254.0 323:388.0 324:26146.0 325:7164.0 326:2744.0 327:594.0 328:158.0 329:17.0 330:26.0 331:85.0 332:68.0 333:126.0 334:50.0 335:46.0 336:207.0 337:85.0 338:114.0 339:26.0 340:20.0 341:119.0 342:70.0 344:24.0 345:32.0 346:14.0 347:28.0 348:694.0 349:228.0 350:187.0 351:97.0 352:1658.0 353:655.0 354:394.0 355:227.0 356:19.0 357:23.0 358:32.0 359:13.0 360:60.0 361:766.0 362:290.0 363:78.0 364:55.0 365:10.0 366:370.0 367:580.0 368:5554.0 369:2081.0 370:949.0 371:149.0 372:46.0 374:17.0 375:25.0 376:16.0 378:54.0 379:7.0 380:59.0 381:9.0 382:36.0 383:90.0 384:12.0 385:11.0 391:56.0 392:63.0 393:68.0 394:1375.0 395:505.0 396:369.0 397:77.0 401:83.0 404:26.0 406:34.0 407:8.0 408:140.0 409:289.0 410:2972.0 411:1154.0 412:488.0 413:73.0 414:8.0 415:113.0 422:502.0 423:234.0 424:151.0 425:540.0 426:224.0 427:53.0 429:17.0 431:28.0 434:38.0 435:16.0 436:22.0 437:15.0 438:19.0 440:5.0 446:31.0 448:84.0 450:33.0 451:15.0 455:10.0 463:43.0 464:86.0 465:64.0 468:21.0 469:2.0 475:55.0 476:12.0 480:21.0 482:144.0 483:82.0 484:38.0 485:6.0 488:23.0 490:28.0 495:9.0 496:10.0 497:6.0 NYHBQMYGNKIUIF-UUOKFMHZSA-N glycolic acid 227636 177 757 C00160 1971 86:321.0 87:877.0 88:2215.0 89:1177.0 90:166.0 92:46.0 95:690.0 98:47.0 99:43.0 100:1.0 101:491.0 102:395.0 103:3236.0 104:445.0 105:759.0 106:5.0 107:431.0 110:197.0 113:123.0 114:1.0 115:778.0 116:235.0 117:2708.0 118:351.0 119:694.0 120:123.0 121:18.0 124:3.0 131:2476.0 132:305.0 133:6921.0 134:1259.0 135:297.0 144:1.0 146:382.0 147:57199.0 148:9255.0 149:5731.0 150:464.0 151:221.0 161:3331.0 162:563.0 163:245.0 164:13.0 174:12.0 175:25.0 176:44.0 177:9136.0 178:1499.0 179:744.0 180:12.0 184:100.0 186:21.0 189:5.0 190:199.0 205:5249.0 206:917.0 207:412.0 223:9.0 228:19.0 251:6.0 274:3.0 276:1.0 283:39.0 294:4.0 301:1.0 315:15.0 316:4.0 323:2.0 327:18.0 341:6.0 363:8.0 368:9.0 374:4.0 377:48.0 384:16.0 387:25.0 411:32.0 422:1.0 432:11.0 435:46.0 443:1.0 444:22.0 445:1.0 452:40.0 458:13.0 471:1.0 472:19.0 479:4.0 481:29.0 488:23.0 492:29.0 AEMRFAOFKBGASW-UHFFFAOYSA-N glycine 368707 248 750 C00037 6 85:2882.0 86:87494.0 87:10917.0 88:4018.0 89:822.0 92:65.0 93:42.0 94:27.0 95:426.0 96:50.0 97:67.0 99:1489.0 100:53029.0 101:10140.0 102:5892.0 103:928.0 105:1276.0 110:146.0 113:1787.0 114:44.0 115:2820.0 116:1864.0 117:12472.0 118:47.0 119:3422.0 122:40.0 123:85.0 125:63.0 129:156.0 130:9640.0 131:7466.0 132:862.0 133:31722.0 134:5661.0 135:2633.0 144:2949.0 145:349.0 146:1208.0 147:26782.0 148:8179.0 149:5445.0 158:2433.0 159:1298.0 160:2359.0 161:551.0 162:205.0 163:69.0 171:65.0 172:1683.0 174:152336.0 175:28023.0 176:12302.0 177:361.0 178:255.0 187:150.0 188:2043.0 190:449.0 191:115.0 200:60.0 202:783.0 203:236.0 204:837.0 205:85.0 218:58.0 246:286.0 248:21677.0 249:5746.0 250:2638.0 251:499.0 253:40.0 254:32.0 258:17.0 263:51.0 267:29.0 268:34.0 276:4493.0 277:408.0 278:257.0 288:36.0 292:28.0 299:12.0 304:15.0 305:20.0 318:38.0 322:24.0 326:35.0 334:37.0 341:26.0 344:23.0 345:20.0 346:12.0 356:14.0 381:30.0 417:22.0 433:16.0 440:27.0 454:22.0 458:43.0 459:16.0 461:27.0 DHMQDGOQFOQNFH-UHFFFAOYSA-N glycerol-alpha-phosphate 590747 357 754 C03189 1687 85:750.0 87:846.0 88:468.0 89:1193.0 90:82.0 91:168.0 92:114.0 93:127.0 94:26.0 95:116.0 97:212.0 98:232.0 99:483.0 101:13348.0 102:1461.0 103:9463.0 104:991.0 105:689.0 106:35.0 107:239.0 108:36.0 109:51.0 111:385.0 113:2220.0 114:284.0 115:2195.0 116:2414.0 117:2066.0 118:407.0 119:755.0 120:59.0 121:349.0 122:90.0 123:101.0 125:30.0 127:73.0 129:6764.0 130:1365.0 131:6671.0 132:512.0 133:8224.0 134:1367.0 135:2622.0 136:210.0 137:734.0 138:89.0 139:7.0 141:48.0 143:79.0 145:207.0 147:13466.0 148:1827.0 149:1914.0 150:411.0 151:828.0 152:115.0 153:225.0 154:44.0 155:238.0 156:30.0 157:42.0 158:46.0 159:125.0 160:8.0 161:19.0 162:61.0 163:637.0 164:103.0 165:326.0 166:39.0 167:230.0 168:40.0 169:94.0 170:4.0 171:62.0 175:211.0 176:90.0 177:289.0 178:57.0 179:257.0 180:82.0 181:999.0 182:194.0 183:566.0 184:207.0 189:460.0 190:52.0 191:1442.0 192:315.0 193:1121.0 194:231.0 195:1137.0 196:145.0 197:518.0 199:126.0 201:3.0 202:123.0 203:1065.0 204:682.0 205:689.0 206:138.0 207:3057.0 208:603.0 209:466.0 210:145.0 211:6976.0 212:1053.0 213:701.0 216:20.0 217:432.0 218:1720.0 219:752.0 220:1206.0 221:317.0 222:39.0 224:46.0 225:1468.0 226:607.0 227:1441.0 228:299.0 229:116.0 230:11.0 231:42.0 236:43.0 237:70.0 239:44.0 240:27.0 241:1405.0 242:394.0 243:989.0 244:164.0 245:21.0 246:2.0 248:6.0 249:4.0 250:7.0 251:23.0 252:13.0 253:316.0 254:97.0 255:193.0 256:1782.0 257:228.0 258:143.0 260:22.0 263:17.0 269:309.0 270:47.0 271:11.0 272:490.0 273:59.0 274:22.0 275:22.0 276:4.0 279:1.0 280:12.0 283:423.0 284:131.0 285:1338.0 286:322.0 287:111.0 288:8.0 289:13.0 290:46.0 291:45.0 292:27.0 293:35.0 296:3.0 297:1.0 298:420.0 299:15339.0 300:4161.0 301:2204.0 302:411.0 303:61.0 304:32.0 306:6.0 307:52.0 308:24.0 311:16.0 312:16.0 313:189.0 314:697.0 315:3487.0 316:968.0 317:491.0 318:65.0 319:67.0 327:135.0 328:686.0 329:242.0 330:93.0 331:47.0 332:17.0 337:1.0 338:101.0 341:1109.0 342:424.0 343:246.0 344:53.0 345:24.0 346:36.0 347:11.0 349:43.0 350:21.0 352:26.0 353:9.0 354:1.0 355:12.0 356:210.0 357:9048.0 358:2684.0 359:1369.0 360:281.0 361:84.0 362:307.0 363:42.0 364:51.0 366:36.0 369:22.0 370:1340.0 371:371.0 372:242.0 373:738.0 374:219.0 375:92.0 376:38.0 377:16.0 378:31.0 379:3.0 386:27.0 387:892.0 388:329.0 389:449.0 390:134.0 391:73.0 392:6.0 400:2.0 401:18.0 408:52.0 410:36.0 415:60.0 417:8.0 419:13.0 422:7.0 424:2.0 426:25.0 431:40.0 444:24.0 445:1230.0 446:455.0 447:210.0 448:62.0 449:17.0 450:2.0 456:3.0 467:4.0 484:27.0 487:37.0 490:1.0 495:14.0 499:5.0 AWUCVROLDVIAJX-UHFFFAOYSA-N glycerol 344466 205 753 C00116 30 85:1069.0 86:1979.0 87:2157.0 88:1086.0 89:5466.0 90:494.0 91:283.0 94:134.0 97:170.0 99:483.0 100:547.0 101:7688.0 102:1229.0 103:30772.0 104:2994.0 105:1697.0 106:143.0 108:135.0 109:140.0 111:130.0 112:89.0 113:993.0 114:232.0 115:2539.0 116:2329.0 117:35562.0 118:3659.0 119:3831.0 120:444.0 121:441.0 122:107.0 123:185.0 124:113.0 128:225.0 129:5116.0 130:612.0 131:6207.0 132:1094.0 133:25238.0 134:3729.0 135:2380.0 136:427.0 139:148.0 143:244.0 146:99.0 147:56187.0 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396:32.0 397:33.0 398:12.0 399:32.0 402:25.0 410:13.0 424:25.0 429:12.0 431:45.0 440:18.0 442:24.0 444:23.0 446:7.0 447:27.0 449:16.0 451:13.0 454:23.0 469:24.0 470:8.0 471:27.0 472:27.0 473:15.0 474:23.0 480:12.0 483:20.0 485:21.0 490:35.0 491:25.0 492:31.0 494:33.0 496:34.0 497:11.0 499:40.0 500:25.0 PEDCQBHIVMGVHV-UHFFFAOYSA-N glutathione 761296 213 124886 C00051 84386 85:57.0 86:293.0 88:52.0 89:291.0 91:68.0 92:107.0 93:168.0 94:238.0 95:2835.0 96:535.0 97:65.0 98:157.0 100:441.0 102:233.0 103:524.0 104:202.0 105:243.0 106:87.0 107:4001.0 108:570.0 109:361.0 112:102.0 114:95.0 115:203.0 116:374.0 117:448.0 118:69.0 119:184.0 120:62.0 121:118.0 122:107.0 123:47.0 124:99.0 125:84.0 126:42.0 127:147.0 129:1131.0 130:238.0 131:325.0 132:150.0 133:278.0 134:92.0 135:1385.0 136:329.0 137:162.0 139:85.0 140:56.0 141:171.0 142:262.0 143:142.0 144:159.0 145:300.0 146:104.0 148:326.0 150:53.0 151:81.0 152:60.0 153:56.0 154:50.0 155:114.0 156:95.0 161:28.0 162:46.0 163:61.0 164:800.0 165:224.0 166:35.0 167:94.0 168:38.0 169:17.0 170:64.0 177:49.0 178:40.0 179:38.0 180:30.0 181:86.0 184:58.0 185:82.0 187:35.0 188:13.0 192:408.0 193:143.0 194:39.0 195:92.0 197:162.0 198:41.0 200:27.0 201:34.0 202:13.0 203:62.0 206:55.0 208:44.0 209:122.0 210:20.0 211:148.0 212:75.0 213:5164.0 214:783.0 215:255.0 217:113.0 218:33.0 219:75.0 220:30.0 221:60.0 222:17.0 224:37.0 225:197.0 226:62.0 227:85.0 235:15.0 236:40.0 237:99.0 238:60.0 239:113.0 240:37.0 241:85.0 242:23.0 243:45.0 249:21.0 250:20.0 252:25.0 253:232.0 254:31.0 255:202.0 256:66.0 257:78.0 258:34.0 260:16.0 261:25.0 264:24.0 265:56.0 266:93.0 267:34.0 269:36.0 270:13.0 277:19.0 278:21.0 280:13.0 281:44.0 282:2268.0 283:516.0 284:144.0 285:111.0 286:40.0 287:29.0 292:20.0 293:15.0 294:23.0 295:38.0 297:25.0 298:34.0 299:195.0 300:88.0 303:25.0 309:22.0 312:37.0 313:22.0 315:116.0 316:57.0 317:42.0 319:25.0 325:17.0 327:16.0 328:15.0 329:29.0 330:58.0 334:30.0 338:12.0 340:36.0 341:30.0 345:45.0 347:20.0 348:16.0 350:20.0 353:14.0 354:25.0 356:44.0 357:49.0 358:26.0 359:56.0 360:20.0 366:14.0 367:23.0 368:16.0 370:19.0 371:12.0 372:29.0 373:41.0 374:33.0 382:21.0 384:214.0 385:82.0 386:54.0 387:35.0 388:23.0 389:27.0 390:13.0 391:19.0 392:19.0 393:12.0 394:14.0 395:13.0 399:17.0 401:19.0 437:14.0 441:14.0 442:12.0 444:16.0 445:71.0 446:19.0 455:11.0 460:14.0 461:19.0 462:32.0 467:22.0 471:16.0 479:11.0 481:18.0 497:19.0 498:20.0 RWSXRVCMGQZWBV-WDSKDSINSA-N glutaric acid 421596 261 743 C00489 16952 85:4857.0 86:408.0 87:632.0 88:1429.0 89:752.0 92:72.0 93:162.0 94:11.0 95:581.0 97:15164.0 98:1176.0 99:2227.0 101:4169.0 102:981.0 103:27.0 106:67.0 107:367.0 110:432.0 111:140.0 113:709.0 114:83.0 115:2230.0 116:9480.0 117:5385.0 118:622.0 119:88.0 123:1269.0 124:368.0 126:294.0 127:328.0 128:231.0 129:14698.0 130:6115.0 131:3690.0 132:878.0 133:5237.0 138:106.0 140:284.0 141:16.0 142:59.0 143:866.0 144:129.0 145:1316.0 146:54.0 147:101389.0 148:14297.0 149:12632.0 150:1652.0 151:498.0 152:14.0 155:1021.0 156:2761.0 157:300.0 158:17490.0 159:4197.0 160:949.0 161:18.0 162:630.0 168:140.0 170:81.0 171:624.0 172:124.0 173:5.0 175:13.0 177:8.0 178:7.0 183:584.0 184:122.0 186:5221.0 187:2061.0 188:206.0 189:1542.0 190:295.0 198:5.0 200:21.0 201:182.0 202:6.0 203:4529.0 204:4154.0 205:639.0 206:19.0 215:2.0 216:20.0 217:42.0 219:83.0 220:32.0 221:46.0 222:6.0 225:8.0 230:508.0 231:26.0 233:4724.0 234:1063.0 235:404.0 236:28.0 239:2.0 241:61.0 243:57.0 244:158.0 245:309.0 254:3.0 258:1710.0 259:250.0 260:105.0 261:11317.0 262:2578.0 263:1015.0 264:116.0 273:337.0 276:16.0 277:5.0 291:5.0 292:46.0 293:15.0 294:1.0 323:2.0 342:19.0 386:1.0 JFCQEDHGNNZCLN-UHFFFAOYSA-N glutamine 600315 156 5961 C00064 18 85:588.0 86:773.0 87:527.0 88:297.0 89:472.0 90:276.0 91:144.0 92:65.0 93:78.0 94:61.0 95:137.0 96:185.0 97:201.0 98:705.0 99:418.0 100:4218.0 101:1051.0 102:801.0 104:146.0 105:125.0 107:73.0 110:227.0 111:76.0 112:1090.0 113:753.0 114:2855.0 115:2580.0 116:2463.0 117:1187.0 118:279.0 119:308.0 122:34.0 124:65.0 125:100.0 126:1306.0 128:4527.0 129:1216.0 130:1701.0 131:3856.0 132:1540.0 133:2992.0 134:655.0 135:215.0 136:26.0 139:3235.0 140:1116.0 141:410.0 142:1009.0 143:245.0 144:331.0 145:1747.0 146:257.0 147:9430.0 148:1993.0 149:1681.0 150:185.0 151:69.0 152:27.0 153:67.0 154:260.0 155:14394.0 156:43220.0 157:6313.0 158:1912.0 159:272.0 160:138.0 161:51.0 162:66.0 166:44.0 167:195.0 169:63.0 171:69.0 172:337.0 173:232.0 174:201.0 176:34.0 177:50.0 181:33.0 182:15.0 183:40.0 186:56.0 187:9.0 188:718.0 189:187.0 190:105.0 191:76.0 193:70.0 195:43.0 198:53.0 199:61.0 200:144.0 201:61.0 202:143.0 203:2487.0 204:663.0 205:265.0 207:36.0 208:28.0 209:34.0 210:14.0 211:80.0 213:189.0 214:143.0 215:102.0 216:364.0 217:226.0 218:826.0 219:310.0 220:115.0 221:221.0 222:68.0 227:413.0 228:98.0 229:1162.0 230:578.0 231:180.0 232:403.0 233:34.0 234:56.0 238:18.0 240:77.0 241:83.0 243:88.0 244:176.0 245:3569.0 246:718.0 247:273.0 248:58.0 249:40.0 250:54.0 257:296.0 258:134.0 259:83.0 260:22.0 262:21.0 263:12.0 265:34.0 266:39.0 270:17.0 272:175.0 273:318.0 274:109.0 275:87.0 276:71.0 277:36.0 283:37.0 287:19.0 291:57.0 293:48.0 296:24.0 300:23.0 301:325.0 302:104.0 304:15.0 305:13.0 308:10.0 310:34.0 313:14.0 315:34.0 317:19.0 319:37.0 322:31.0 323:21.0 331:50.0 332:44.0 333:42.0 335:28.0 337:25.0 338:23.0 339:40.0 343:20.0 344:64.0 347:497.0 348:145.0 349:93.0 361:29.0 362:151.0 363:83.0 365:13.0 366:13.0 367:18.0 368:25.0 369:31.0 376:43.0 384:19.0 385:19.0 402:20.0 404:19.0 406:22.0 407:15.0 410:28.0 428:43.0 444:15.0 454:23.0 464:17.0 477:23.0 478:15.0 483:17.0 484:21.0 485:26.0 494:15.0 500:15.0 ZDXPYRJPNDTMRX-VKHMYHEASA-N glutamic acid 529100 246 33032 C00025 28 85:1143.0 86:983.0 87:725.0 88:453.0 89:313.0 90:36.0 91:51.0 95:189.0 96:269.0 97:224.0 98:467.0 99:626.0 100:5243.0 101:1252.0 102:493.0 103:1043.0 104:79.0 105:259.0 108:335.0 109:58.0 110:448.0 111:44.0 112:737.0 113:669.0 114:1398.0 115:911.0 116:669.0 117:712.0 118:217.0 119:303.0 120:26.0 122:179.0 123:41.0 125:90.0 126:202.0 127:190.0 128:17149.0 129:3445.0 130:1476.0 131:1330.0 132:969.0 133:3394.0 134:466.0 135:117.0 139:66.0 140:2017.0 141:344.0 142:289.0 143:479.0 144:208.0 145:181.0 146:73.0 147:12395.0 148:1869.0 149:2656.0 150:257.0 151:102.0 152:182.0 153:58.0 154:124.0 155:158.0 156:9249.0 157:1356.0 158:1273.0 159:344.0 160:91.0 161:30.0 163:60.0 164:48.0 165:46.0 168:93.0 170:90.0 172:163.0 173:126.0 174:375.0 175:16.0 176:12.0 177:67.0 179:59.0 180:166.0 184:7.0 185:48.0 186:82.0 188:139.0 189:92.0 190:42.0 191:50.0 192:24.0 195:102.0 196:48.0 197:42.0 199:41.0 200:39.0 202:206.0 203:133.0 204:691.0 205:186.0 206:69.0 214:316.0 216:158.0 218:917.0 219:152.0 220:106.0 221:127.0 228:111.0 229:56.0 230:3305.0 231:516.0 232:210.0 234:35.0 241:24.0 242:12.0 245:258.0 246:17742.0 247:3507.0 248:1253.0 249:165.0 254:76.0 258:309.0 259:1.0 274:179.0 276:36.0 279:16.0 285:15.0 289:9.0 294:13.0 299:51.0 302:15.0 304:18.0 307:61.0 320:6.0 321:42.0 324:8.0 332:17.0 348:537.0 349:201.0 350:27.0 363:189.0 365:57.0 380:18.0 392:22.0 402:24.0 403:14.0 405:16.0 447:18.0 468:17.0 489:19.0 491:13.0 WHUUTDBJXJRKMK-VKHMYHEASA-N glucose-6-phosphate 818275 387 5958 C00092 308 89:2051.0 90:203.0 91:178.0 94:11.0 95:62.0 98:94.0 99:125.0 100:221.0 101:1887.0 102:354.0 103:2375.0 104:220.0 105:395.0 107:50.0 109:82.0 111:94.0 112:58.0 113:214.0 115:231.0 116:632.0 117:455.0 119:268.0 121:26.0 122:30.0 125:55.0 128:126.0 129:3069.0 130:602.0 131:1273.0 132:58.0 133:2409.0 134:158.0 135:122.0 137:37.0 140:51.0 141:115.0 142:97.0 143:74.0 144:29.0 145:148.0 146:37.0 147:4873.0 148:464.0 149:599.0 151:95.0 153:23.0 157:1012.0 158:176.0 159:130.0 160:1147.0 161:363.0 162:72.0 163:117.0 169:136.0 170:48.0 173:13.0 177:79.0 182:11.0 183:103.0 185:59.0 186:54.0 188:66.0 189:160.0 191:384.0 192:46.0 193:105.0 194:53.0 195:138.0 197:10.0 201:29.0 203:38.0 204:359.0 205:33.0 206:54.0 207:360.0 211:970.0 212:178.0 213:65.0 217:979.0 218:154.0 219:118.0 225:301.0 226:58.0 227:126.0 229:132.0 230:110.0 231:15.0 235:44.0 240:19.0 243:85.0 246:34.0 247:340.0 253:43.0 254:35.0 255:22.0 257:12.0 268:42.0 269:80.0 270:62.0 271:12.0 275:14.0 277:13.0 283:111.0 284:40.0 285:101.0 286:52.0 289:28.0 291:46.0 292:16.0 298:100.0 299:2546.0 300:668.0 301:280.0 302:67.0 304:20.0 305:18.0 307:21.0 313:46.0 314:79.0 315:1212.0 316:256.0 317:94.0 318:35.0 328:44.0 330:11.0 331:35.0 336:19.0 340:18.0 341:103.0 343:35.0 354:13.0 356:12.0 357:807.0 358:199.0 359:128.0 364:12.0 372:15.0 373:38.0 374:41.0 375:9.0 386:143.0 387:2721.0 388:1051.0 389:536.0 390:109.0 391:63.0 392:30.0 403:19.0 431:13.0 434:12.0 461:16.0 470:30.0 471:77.0 472:58.0 473:66.0 474:37.0 475:16.0 483:14.0 NBSCHQHZLSJFNQ-GASJEMHNSA-N glucose-1-phosphate 594647 217 65533 C00103 3167 85:385.0 86:98.0 87:248.0 88:286.0 89:468.0 90:224.0 92:20.0 95:218.0 99:284.0 101:1180.0 103:1916.0 104:47.0 107:220.0 109:96.0 110:193.0 111:260.0 112:20.0 113:386.0 114:41.0 115:209.0 116:863.0 117:2309.0 118:189.0 119:243.0 125:12.0 126:151.0 128:127.0 129:1571.0 130:306.0 131:508.0 132:123.0 133:2331.0 134:352.0 135:130.0 136:1.0 139:40.0 140:858.0 141:105.0 142:138.0 143:915.0 144:125.0 145:156.0 147:8229.0 148:1243.0 149:964.0 150:76.0 151:107.0 153:55.0 155:220.0 156:22.0 157:187.0 159:40.0 160:8.0 161:143.0 163:152.0 169:760.0 170:84.0 171:30.0 177:78.0 182:7.0 183:39.0 184:231.0 185:109.0 186:40.0 189:73.0 191:1095.0 192:147.0 193:12.0 194:17.0 197:36.0 203:360.0 204:41.0 205:58.0 207:14.0 215:105.0 216:33.0 217:21439.0 218:4677.0 219:1754.0 220:265.0 221:48.0 222:7.0 223:8.0 227:47.0 229:79.0 230:32.0 231:105.0 232:1782.0 233:379.0 234:124.0 235:16.0 239:11.0 243:228.0 244:42.0 245:147.0 246:14.0 247:15.0 255:62.0 257:552.0 258:57.0 270:6.0 271:28.0 274:7.0 284:7.0 291:2.0 305:458.0 306:42.0 307:23.0 317:60.0 318:39.0 319:14.0 331:42.0 332:40.0 347:9.0 362:1.0 391:1.0 414:7.0 447:3.0 450:226.0 451:156.0 452:22.0 453:5.0 484:1.0 494:11.0 HXXFSFRBOHSIMQ-VFUOTHLCSA-N glucose 659798 319 64689 C00221 22 85:955.0 86:739.0 87:1963.0 88:1249.0 89:23654.0 90:1741.0 91:1135.0 94:110.0 95:64.0 96:681.0 97:924.0 98:177.0 99:1302.0 100:4269.0 101:5985.0 102:2628.0 103:55876.0 104:5298.0 105:6003.0 106:471.0 107:134.0 108:44.0 109:106.0 110:151.0 111:715.0 112:295.0 113:1157.0 114:1065.0 115:1902.0 116:1693.0 117:24869.0 118:2407.0 119:3013.0 120:325.0 121:179.0 122:26.0 125:71.0 126:224.0 127:784.0 128:764.0 129:26818.0 130:4097.0 131:8107.0 132:1183.0 133:20675.0 134:2878.0 135:1403.0 136:88.0 137:88.0 138:128.0 139:78.0 140:168.0 141:461.0 142:600.0 143:3011.0 144:391.0 145:752.0 146:298.0 147:74365.0 148:11914.0 149:7215.0 150:643.0 151:308.0 152:144.0 153:106.0 154:234.0 155:230.0 156:167.0 157:15880.0 158:2265.0 159:1354.0 160:26476.0 161:4855.0 162:1167.0 163:1980.0 164:353.0 165:173.0 166:66.0 167:41.0 168:218.0 169:875.0 170:314.0 171:300.0 172:779.0 173:653.0 174:336.0 175:957.0 176:247.0 177:1348.0 178:344.0 179:133.0 180:209.0 181:33.0 182:242.0 183:163.0 184:97.0 185:254.0 186:673.0 187:389.0 188:291.0 189:6007.0 190:1558.0 191:2460.0 192:417.0 193:292.0 195:60.0 196:246.0 197:91.0 198:134.0 199:66.0 200:234.0 201:1318.0 202:313.0 203:888.0 204:5053.0 205:33730.0 206:6322.0 207:3539.0 208:472.0 209:199.0 210:200.0 213:53.0 214:817.0 215:292.0 216:400.0 217:15616.0 218:2944.0 219:1198.0 220:326.0 221:1077.0 222:246.0 223:158.0 224:41.0 226:71.0 227:64.0 228:170.0 229:3566.0 230:982.0 231:1293.0 232:448.0 233:1580.0 234:523.0 235:1031.0 236:130.0 237:100.0 238:55.0 239:51.0 240:176.0 241:34.0 242:333.0 243:368.0 244:344.0 245:388.0 246:375.0 247:193.0 248:65.0 249:99.0 250:67.0 251:20.0 254:44.0 255:84.0 256:91.0 257:62.0 258:63.0 259:196.0 260:89.0 261:79.0 262:148.0 263:54.0 264:75.0 265:142.0 266:27.0 267:73.0 268:390.0 269:229.0 270:150.0 271:74.0 272:56.0 273:568.0 274:363.0 275:124.0 276:89.0 277:829.0 278:385.0 279:183.0 280:104.0 281:55.0 282:35.0 283:33.0 285:77.0 288:42.0 289:54.0 290:40.0 291:1057.0 292:312.0 293:179.0 294:59.0 295:51.0 297:42.0 299:61.0 300:246.0 302:56.0 304:108.0 305:648.0 306:254.0 307:702.0 308:154.0 309:105.0 311:48.0 312:21.0 316:37.0 317:71.0 318:429.0 319:19404.0 320:5891.0 321:2652.0 322:624.0 323:182.0 324:34.0 325:32.0 327:46.0 328:35.0 331:96.0 332:37.0 333:95.0 337:160.0 338:50.0 339:22.0 341:25.0 342:53.0 343:73.0 344:108.0 345:74.0 347:146.0 349:60.0 351:49.0 358:30.0 365:62.0 366:39.0 372:18.0 376:127.0 378:55.0 384:34.0 388:28.0 391:19.0 392:28.0 406:24.0 411:63.0 413:45.0 419:18.0 420:29.0 426:32.0 427:27.0 429:20.0 437:52.0 439:41.0 442:51.0 446:32.0 447:58.0 448:29.0 449:37.0 450:19.0 453:25.0 459:30.0 461:36.0 462:37.0 467:17.0 475:36.0 487:19.0 496:50.0 WQZGKKKJIJFFOK-VFUOTHLCSA-N gluconic acid 693148 333 6857417 C00800 7501 87:39.0 89:155.0 99:15.0 100:306.0 101:268.0 102:393.0 103:2729.0 104:264.0 105:196.0 109:2.0 111:2.0 113:144.0 116:8.0 117:1117.0 118:12.0 127:30.0 129:1186.0 130:285.0 131:546.0 132:183.0 133:997.0 134:13.0 137:1.0 139:7.0 140:38.0 141:4.0 142:28.0 143:746.0 144:263.0 145:25.0 147:6161.0 148:1144.0 149:642.0 150:39.0 151:46.0 153:74.0 154:66.0 155:3.0 157:599.0 159:89.0 160:27.0 161:88.0 164:14.0 166:16.0 168:50.0 169:102.0 170:4.0 171:328.0 172:130.0 175:132.0 177:22.0 178:40.0 182:6.0 185:1.0 188:12.0 189:815.0 190:148.0 191:208.0 193:71.0 197:104.0 198:5.0 199:1.0 201:22.0 203:114.0 204:678.0 205:1272.0 206:309.0 207:153.0 215:154.0 216:154.0 217:1887.0 218:850.0 219:423.0 220:71.0 221:320.0 222:33.0 223:25.0 229:303.0 230:25.0 231:111.0 232:35.0 233:19.0 237:35.0 239:19.0 241:5.0 243:104.0 245:193.0 246:73.0 247:73.0 248:14.0 249:29.0 255:37.0 257:64.0 258:26.0 259:98.0 260:22.0 261:78.0 263:68.0 265:70.0 266:34.0 267:19.0 268:3.0 269:65.0 270:10.0 272:22.0 273:46.0 274:12.0 276:11.0 277:318.0 278:173.0 279:93.0 280:26.0 281:20.0 283:7.0 284:49.0 288:4.0 289:16.0 290:3.0 291:100.0 292:1494.0 293:519.0 294:243.0 295:26.0 296:7.0 301:14.0 303:27.0 304:17.0 305:815.0 306:266.0 307:361.0 308:64.0 311:12.0 314:7.0 315:22.0 316:15.0 317:16.0 318:18.0 319:562.0 320:339.0 321:186.0 322:55.0 323:11.0 324:38.0 329:25.0 331:215.0 332:100.0 333:1763.0 334:520.0 335:265.0 336:75.0 337:8.0 340:12.0 343:10.0 344:4.0 345:101.0 346:36.0 347:50.0 348:10.0 351:12.0 359:285.0 360:69.0 361:70.0 364:15.0 365:10.0 366:1.0 369:2.0 370:9.0 372:17.0 379:34.0 380:3.0 381:48.0 388:24.0 389:10.0 391:5.0 392:24.0 393:48.0 394:44.0 395:9.0 397:7.0 401:30.0 405:52.0 406:7.0 408:48.0 410:4.0 412:2.0 413:5.0 414:6.0 417:5.0 419:12.0 422:34.0 423:221.0 424:45.0 425:30.0 427:8.0 432:11.0 433:162.0 434:47.0 435:128.0 436:34.0 437:42.0 438:27.0 440:3.0 443:2.0 444:20.0 445:24.0 446:8.0 449:1.0 451:28.0 452:10.0 453:10.0 454:10.0 455:49.0 464:13.0 476:2.0 478:10.0 479:4.0 480:10.0 482:20.0 RGHNJXZEOKUKBD-QTBDOELSSA-N glucoheptulose 828606 217 5459879 C02076 3191 85:139.0 86:13.0 89:1593.0 91:2.0 94:55.0 97:1692.0 98:126.0 99:121.0 100:313.0 101:365.0 103:5867.0 104:480.0 105:349.0 109:19.0 111:2.0 114:1800.0 115:154.0 116:242.0 117:2040.0 118:246.0 119:195.0 120:35.0 122:30.0 128:61.0 129:1591.0 130:174.0 131:183.0 133:1318.0 134:156.0 136:15.0 141:68.0 142:187.0 143:391.0 144:75.0 147:6372.0 148:889.0 149:623.0 152:13.0 154:11.0 156:61.0 157:517.0 158:120.0 159:80.0 160:16.0 161:17.0 163:75.0 166:11.0 169:863.0 170:230.0 171:10.0 172:231.0 173:198.0 174:66.0 175:186.0 186:71.0 188:38.0 189:583.0 190:298.0 191:4525.0 192:817.0 193:211.0 194:84.0 197:9.0 199:35.0 201:59.0 202:94.0 203:12.0 204:1202.0 205:1868.0 206:369.0 207:148.0 208:106.0 215:23.0 216:58.0 217:3888.0 218:737.0 219:334.0 220:35.0 221:126.0 222:53.0 229:82.0 230:72.0 231:77.0 232:16.0 233:24.0 235:9.0 242:6.0 243:62.0 244:59.0 245:20.0 246:18.0 252:6.0 256:23.0 257:1.0 258:10.0 259:1012.0 260:248.0 261:92.0 262:751.0 263:194.0 264:56.0 265:16.0 271:37.0 277:109.0 278:72.0 289:10.0 290:4.0 291:127.0 292:41.0 295:4.0 296:3.0 304:26.0 305:411.0 306:181.0 307:687.0 308:170.0 309:57.0 310:27.0 312:20.0 316:3.0 317:9.0 318:28.0 319:546.0 320:142.0 321:85.0 324:1.0 330:6.0 331:1076.0 332:428.0 333:238.0 334:39.0 335:11.0 341:16.0 346:6.0 349:8.0 362:2.0 372:1.0 374:16.0 376:99.0 377:26.0 380:2.0 382:15.0 383:1.0 386:13.0 393:4.0 399:1.0 401:15.0 411:4.0 415:15.0 420:5.0 421:302.0 422:115.0 423:49.0 424:9.0 427:6.0 432:14.0 437:8.0 438:10.0 445:1.0 447:15.0 466:9.0 473:34.0 484:1.0 500:2.0 HSNZZMHEPUFJNZ-SHUUEZRQSA-N gamma-aminobutyric acid 364801 102 119 C00334 102582 85:363.0 86:826.0 87:509.0 88:215.0 89:159.0 90:24.0 94:28.0 96:95.0 97:78.0 98:573.0 99:396.0 100:2366.0 101:388.0 102:15758.0 103:1636.0 104:519.0 105:39.0 107:66.0 109:56.0 111:25.0 112:169.0 113:60.0 114:179.0 115:2861.0 116:775.0 117:423.0 119:55.0 121:18.0 126:74.0 128:209.0 129:170.0 130:106.0 131:488.0 132:74.0 133:427.0 140:142.0 141:26.0 142:3733.0 143:862.0 144:394.0 145:49.0 147:8419.0 148:1249.0 149:753.0 150:91.0 156:318.0 157:197.0 158:111.0 160:22.0 174:59.0 175:26.0 185:21.0 197:23.0 216:822.0 217:181.0 218:288.0 232:846.0 233:173.0 234:47.0 299:35.0 488:13.0 BTCSSZJGUNDROE-UHFFFAOYSA-N galactose-6-phosphate 828102 387 439404 C01113 84204 85:352.0 86:18.0 87:173.0 88:29.0 89:238.0 90:3.0 95:35.0 97:215.0 98:44.0 99:408.0 100:111.0 101:1564.0 102:235.0 103:2611.0 104:160.0 105:125.0 107:126.0 108:137.0 109:343.0 111:347.0 112:25.0 113:1282.0 114:117.0 115:510.0 116:778.0 117:1716.0 118:101.0 119:265.0 120:13.0 121:88.0 125:45.0 127:291.0 128:9.0 129:11377.0 130:1380.0 131:1525.0 132:194.0 133:3384.0 134:381.0 135:599.0 136:15.0 137:84.0 139:33.0 140:10.0 141:191.0 142:625.0 143:970.0 144:123.0 145:297.0 147:9221.0 148:1519.0 149:1087.0 150:104.0 151:300.0 153:177.0 154:5.0 155:803.0 156:122.0 157:538.0 158:57.0 159:151.0 161:542.0 162:6.0 163:41.0 165:5.0 168:31.0 169:606.0 170:192.0 171:319.0 172:36.0 173:102.0 174:20.0 175:113.0 177:134.0 179:44.0 180:97.0 181:174.0 182:48.0 183:343.0 184:17.0 185:34.0 187:20.0 189:1529.0 190:305.0 191:2943.0 192:515.0 193:548.0 194:13.0 195:274.0 196:57.0 197:123.0 198:74.0 199:68.0 203:121.0 204:12491.0 205:2590.0 206:960.0 207:780.0 208:134.0 209:89.0 211:1656.0 212:184.0 213:127.0 215:116.0 216:23.0 217:6445.0 218:1326.0 219:528.0 220:64.0 221:167.0 222:36.0 225:393.0 226:61.0 227:465.0 228:62.0 229:98.0 230:125.0 231:290.0 232:105.0 233:19.0 241:42.0 242:286.0 243:766.0 244:141.0 245:161.0 246:52.0 247:196.0 253:123.0 254:3.0 255:99.0 256:36.0 257:105.0 259:106.0 260:10.0 261:42.0 269:238.0 270:364.0 271:1036.0 272:269.0 273:176.0 274:23.0 276:17.0 283:171.0 284:5.0 285:277.0 286:19.0 289:17.0 291:1.0 297:14.0 298:75.0 299:6080.0 300:1506.0 301:784.0 302:130.0 303:22.0 304:13.0 305:254.0 306:23.0 307:25.0 313:57.0 314:331.0 315:1980.0 316:458.0 317:442.0 318:69.0 319:40.0 328:11.0 331:46.0 332:19.0 333:131.0 334:12.0 335:24.0 341:17.0 343:34.0 344:4.0 345:380.0 346:72.0 347:59.0 348:9.0 355:5.0 357:1530.0 358:466.0 359:229.0 360:18.0 361:81.0 369:80.0 370:787.0 371:227.0 372:73.0 373:164.0 375:8.0 386:221.0 387:4647.0 388:1672.0 389:1011.0 390:274.0 391:68.0 392:10.0 421:1.0 443:10.0 476:9.0 497:12.0 NBSCHQHZLSJFNQ-SVZMEOIVSA-N fumaric acid 390775 245 444972 C00122 1718 85:548.0 86:69.0 87:80.0 91:65.0 95:3.0 98:3.0 99:1019.0 100:367.0 101:132.0 102:16.0 106:51.0 108:90.0 109:6.0 110:342.0 111:15.0 112:22.0 113:317.0 114:50.0 115:339.0 117:96.0 118:146.0 123:15.0 124:26.0 126:329.0 128:72.0 130:753.0 131:100.0 132:16.0 133:591.0 135:211.0 136:56.0 140:10.0 141:129.0 142:57.0 143:926.0 144:124.0 146:48.0 147:5175.0 148:610.0 149:671.0 151:31.0 152:3.0 153:7.0 154:1.0 155:246.0 156:1.0 157:196.0 158:5.0 166:39.0 169:24.0 170:40.0 171:105.0 182:26.0 183:22.0 184:10.0 185:26.0 188:30.0 199:95.0 204:3.0 217:157.0 218:17.0 219:26.0 221:1125.0 222:195.0 223:103.0 225:23.0 240:18.0 241:564.0 242:77.0 243:8.0 245:3376.0 246:613.0 247:294.0 248:47.0 249:50.0 251:31.0 255:163.0 256:168.0 257:4.0 258:8.0 263:10.0 264:16.0 265:1.0 267:403.0 268:82.0 269:61.0 272:10.0 281:295.0 282:105.0 283:42.0 296:1.0 300:77.0 311:6.0 312:1.0 314:82.0 323:3.0 334:6.0 335:8.0 340:32.0 347:13.0 354:1.0 355:147.0 356:54.0 358:13.0 376:1.0 389:19.0 394:2.0 403:4.0 406:25.0 415:15.0 419:30.0 424:12.0 431:2.0 433:9.0 443:22.0 444:15.0 448:10.0 477:16.0 VZCYOOQTPOCHFL-OWOJBTEDSA-N fructose-6-phosphate 804279 315 440641 C05345 6431 85:175.0 86:55.0 87:366.0 88:157.0 89:2236.0 90:436.0 92:4.0 94:18.0 96:197.0 98:32.0 99:369.0 100:408.0 101:1519.0 102:775.0 103:257.0 104:1131.0 105:281.0 106:108.0 109:60.0 111:305.0 113:195.0 114:242.0 115:86.0 116:26.0 117:911.0 118:370.0 120:83.0 121:101.0 122:34.0 124:89.0 126:163.0 128:84.0 129:4295.0 130:1211.0 131:850.0 132:289.0 133:2271.0 134:314.0 135:693.0 136:141.0 137:22.0 138:85.0 140:99.0 142:343.0 143:668.0 144:148.0 145:50.0 146:225.0 148:1100.0 149:903.0 151:230.0 152:41.0 153:197.0 154:246.0 156:580.0 157:115.0 158:170.0 163:344.0 164:46.0 165:37.0 166:34.0 167:42.0 168:113.0 170:283.0 172:370.0 173:456.0 174:216.0 175:11.0 178:134.0 179:30.0 180:178.0 181:157.0 182:84.0 183:180.0 184:33.0 185:103.0 187:5.0 188:145.0 189:737.0 190:593.0 191:2947.0 192:766.0 193:392.0 194:110.0 195:428.0 196:117.0 197:148.0 198:35.0 200:84.0 202:25.0 203:806.0 205:4257.0 206:2153.0 207:624.0 208:355.0 209:245.0 210:69.0 211:1611.0 212:297.0 213:160.0 214:197.0 215:87.0 216:167.0 217:4001.0 218:2207.0 220:374.0 222:30.0 224:19.0 225:589.0 226:75.0 227:454.0 228:181.0 229:147.0 230:371.0 231:39.0 232:210.0 233:34.0 234:109.0 235:50.0 236:30.0 237:12.0 239:103.0 240:124.0 241:46.0 242:76.0 244:238.0 245:330.0 246:293.0 247:51.0 248:111.0 249:21.0 250:44.0 251:2.0 252:83.0 253:147.0 254:74.0 256:138.0 257:59.0 260:260.0 261:156.0 262:242.0 263:121.0 264:77.0 268:11.0 269:165.0 270:118.0 271:10.0 272:97.0 273:139.0 275:161.0 276:1.0 277:51.0 278:45.0 280:8.0 281:28.0 282:21.0 283:233.0 284:37.0 285:256.0 286:67.0 287:54.0 288:63.0 289:97.0 290:70.0 291:91.0 292:52.0 294:179.0 298:172.0 299:3779.0 300:1095.0 301:638.0 302:280.0 303:14.0 306:171.0 307:136.0 309:45.0 313:47.0 314:215.0 315:7616.0 316:2132.0 317:1310.0 318:171.0 319:231.0 321:85.0 323:1.0 324:3.0 325:129.0 327:56.0 328:184.0 329:74.0 330:95.0 332:18.0 333:74.0 334:10.0 335:24.0 336:36.0 340:13.0 341:318.0 342:244.0 343:43.0 344:83.0 346:52.0 348:67.0 351:56.0 353:45.0 354:54.0 355:48.0 356:76.0 357:819.0 358:379.0 359:180.0 360:130.0 369:143.0 370:26.0 371:46.0 372:42.0 373:178.0 374:135.0 375:45.0 376:83.0 377:17.0 378:15.0 379:89.0 381:7.0 383:69.0 384:12.0 388:85.0 389:112.0 390:69.0 392:24.0 393:36.0 395:17.0 396:40.0 398:23.0 401:1.0 402:71.0 403:238.0 404:122.0 405:63.0 407:64.0 409:34.0 411:2.0 412:26.0 413:8.0 418:23.0 420:27.0 425:27.0 426:66.0 428:14.0 429:42.0 431:16.0 432:30.0 433:51.0 434:35.0 441:8.0 445:3.0 448:1.0 449:72.0 450:94.0 451:73.0 453:4.0 455:6.0 456:23.0 457:10.0 458:54.0 459:632.0 460:322.0 461:275.0 462:147.0 463:21.0 466:29.0 467:17.0 468:27.0 476:12.0 477:11.0 478:1.0 479:30.0 481:8.0 483:30.0 484:14.0 487:2.0 488:27.0 489:21.0 490:14.0 491:35.0 492:1.0 493:13.0 494:4.0 495:10.0 BGWGXPAPYGQALX-ARQDHWQXSA-N fructose-1-phosphate 803180 387 439394 C01094 87944 85:2904.0 86:1256.0 87:2847.0 88:1255.0 89:29955.0 90:2888.0 91:1736.0 92:260.0 93:456.0 94:1104.0 95:539.0 96:1537.0 97:703.0 98:2163.0 99:2761.0 100:3841.0 101:9449.0 102:2472.0 103:74194.0 104:7528.0 105:6633.0 106:1031.0 107:1009.0 108:457.0 109:716.0 110:995.0 111:1390.0 112:1250.0 113:5102.0 114:3736.0 115:4741.0 116:3740.0 117:20204.0 118:2636.0 119:4150.0 120:584.0 121:1618.0 122:319.0 123:651.0 124:1252.0 125:770.0 126:2355.0 127:1186.0 128:3773.0 129:18433.0 130:3039.0 131:9129.0 132:1607.0 133:29675.0 134:4255.0 135:5833.0 136:831.0 137:1949.0 138:1457.0 139:632.0 140:1233.0 141:1145.0 142:21429.0 143:5834.0 144:2155.0 145:1532.0 146:720.0 147:66208.0 148:10892.0 149:7393.0 150:1249.0 151:2234.0 152:1110.0 153:758.0 154:2064.0 155:989.0 156:2070.0 157:2302.0 158:2986.0 159:1186.0 160:322.0 161:484.0 162:284.0 163:4835.0 164:1021.0 165:1702.0 166:714.0 167:964.0 168:1854.0 169:872.0 170:1477.0 171:568.0 172:1581.0 173:31126.0 174:5641.0 175:2869.0 176:576.0 177:958.0 178:342.0 179:728.0 180:2083.0 181:2829.0 182:1342.0 183:1277.0 184:1088.0 185:503.0 186:606.0 187:469.0 188:530.0 189:6244.0 190:1580.0 191:4965.0 192:1064.0 193:3191.0 194:700.0 195:2234.0 196:1871.0 197:1290.0 198:1634.0 199:388.0 200:612.0 201:519.0 202:932.0 203:1127.0 204:4258.0 205:7903.0 206:1856.0 207:4328.0 208:992.0 209:1034.0 210:744.0 211:9274.0 212:1973.0 213:1213.0 214:867.0 215:625.0 216:353.0 217:20572.0 218:4476.0 219:2250.0 220:401.0 221:1897.0 222:530.0 223:416.0 224:189.0 225:5361.0 226:1498.0 227:2017.0 228:1277.0 229:1614.0 230:1118.0 231:461.0 232:256.0 233:129.0 234:92.0 235:23.0 236:3312.0 237:739.0 238:516.0 239:206.0 240:786.0 241:1330.0 242:959.0 243:1095.0 244:5667.0 245:1867.0 246:580.0 247:154.0 248:125.0 249:51.0 250:189.0 251:106.0 252:318.0 253:265.0 254:440.0 255:485.0 256:963.0 257:349.0 258:442.0 259:204.0 260:180.0 261:68.0 262:768.0 263:188.0 264:88.0 265:238.0 266:1429.0 267:646.0 268:1602.0 269:1105.0 270:979.0 271:621.0 272:691.0 273:336.0 274:184.0 275:209.0 276:208.0 277:1309.0 278:468.0 279:197.0 280:57.0 281:72.0 282:481.0 283:1718.0 284:558.0 285:1028.0 286:2767.0 287:850.0 288:368.0 289:116.0 290:59.0 291:1032.0 292:210.0 293:256.0 294:34.0 295:144.0 296:57.0 297:35.0 298:795.0 299:27410.0 300:7974.0 301:4233.0 302:1333.0 303:502.0 304:328.0 305:579.0 306:1051.0 307:2053.0 308:785.0 309:342.0 310:254.0 311:200.0 312:172.0 313:414.0 314:1717.0 315:19230.0 316:5501.0 317:2850.0 318:1222.0 319:1422.0 320:514.0 321:199.0 322:75.0 323:4.0 324:33.0 325:28.0 326:299.0 327:157.0 328:361.0 329:322.0 330:316.0 331:162.0 332:67.0 333:62.0 334:51.0 335:19.0 336:50.0 337:20.0 338:58.0 339:24.0 340:371.0 341:29.0 342:439.0 343:467.0 344:297.0 345:148.0 346:95.0 347:43.0 350:22.0 351:44.0 352:34.0 353:345.0 354:4289.0 355:1576.0 356:798.0 357:508.0 358:271.0 359:391.0 360:210.0 361:114.0 362:96.0 363:31.0 364:10.0 365:23.0 366:8.0 367:57.0 368:142.0 369:64.0 370:323.0 371:313.0 372:173.0 373:974.0 374:1052.0 375:431.0 376:472.0 377:184.0 378:115.0 379:54.0 380:67.0 381:72.0 382:25.0 383:44.0 384:448.0 385:499.0 386:2823.0 387:36359.0 388:14229.0 389:8217.0 390:2359.0 391:861.0 392:1112.0 393:384.0 394:242.0 395:193.0 396:649.0 397:371.0 398:117.0 399:35.0 400:87.0 401:44.0 402:55.0 403:8.0 405:6.0 406:131.0 407:882.0 408:448.0 409:226.0 411:51.0 412:89.0 413:343.0 414:3636.0 415:2167.0 416:927.0 417:424.0 418:132.0 419:78.0 420:130.0 421:111.0 422:15.0 424:47.0 426:89.0 427:213.0 428:338.0 429:208.0 430:75.0 431:49.0 432:123.0 433:108.0 434:64.0 435:45.0 437:16.0 438:24.0 439:28.0 440:5.0 441:48.0 443:23.0 447:32.0 448:32.0 449:79.0 450:20.0 452:244.0 453:90.0 454:105.0 455:48.0 456:14.0 457:9.0 458:5.0 460:68.0 461:197.0 462:86.0 463:65.0 464:41.0 465:23.0 466:43.0 467:31.0 468:138.0 469:33.0 470:257.0 471:70.0 472:79.0 473:7.0 480:71.0 481:48.0 482:37.0 483:144.0 484:929.0 485:422.0 486:355.0 487:41.0 488:79.0 489:39.0 491:5.0 494:7.0 495:7.0 496:40.0 497:40.0 498:43.0 499:34.0 500:96.0 RHKKZBWRNHGJEZ-VRPWFDPXSA-N fructose 639442 307 439709 C02336 21 85:1065.0 86:372.0 87:1570.0 88:1347.0 89:11886.0 90:1027.0 91:450.0 94:125.0 95:108.0 96:150.0 97:341.0 98:337.0 99:854.0 100:2150.0 101:3537.0 102:951.0 103:87115.0 104:8453.0 105:4107.0 106:219.0 110:160.0 111:332.0 112:91.0 113:824.0 114:1370.0 115:1277.0 116:899.0 117:11742.0 118:1067.0 119:1473.0 120:185.0 121:95.0 124:47.0 125:43.0 126:175.0 127:390.0 129:7908.0 130:1485.0 131:4620.0 132:643.0 133:13456.0 134:1710.0 135:838.0 136:63.0 137:46.0 138:36.0 139:93.0 140:151.0 141:118.0 142:668.0 143:1229.0 144:315.0 145:720.0 146:131.0 147:31566.0 148:5489.0 149:3353.0 150:427.0 151:161.0 152:101.0 153:38.0 154:144.0 155:93.0 156:316.0 157:991.0 158:386.0 159:304.0 160:97.0 161:176.0 162:65.0 163:975.0 164:200.0 165:158.0 166:46.0 167:27.0 168:108.0 169:86.0 170:294.0 171:86.0 172:1946.0 173:2066.0 174:149.0 175:765.0 176:95.0 177:455.0 178:99.0 179:46.0 180:136.0 181:27.0 182:79.0 183:67.0 184:145.0 185:151.0 186:280.0 187:155.0 188:268.0 189:4443.0 190:966.0 191:2168.0 192:369.0 193:183.0 194:35.0 196:50.0 198:88.0 199:60.0 200:53.0 201:988.0 202:686.0 203:527.0 204:2075.0 205:3054.0 206:556.0 207:649.0 208:121.0 209:91.0 210:50.0 213:66.0 214:325.0 215:196.0 216:592.0 217:32679.0 218:6467.0 219:2774.0 220:406.0 221:829.0 222:195.0 223:53.0 224:54.0 225:32.0 226:41.0 227:51.0 228:64.0 229:141.0 230:302.0 231:626.0 232:201.0 233:121.0 235:155.0 236:38.0 237:45.0 240:113.0 242:110.0 243:81.0 244:311.0 245:130.0 246:106.0 247:129.0 248:65.0 249:48.0 250:28.0 252:23.0 254:51.0 255:35.0 256:278.0 257:147.0 258:103.0 259:84.0 260:311.0 261:127.0 262:353.0 263:510.0 264:138.0 265:95.0 266:38.0 267:21.0 268:79.0 269:61.0 270:78.0 271:39.0 272:25.0 274:149.0 276:209.0 277:1848.0 278:638.0 279:300.0 280:98.0 281:22.0 283:22.0 288:125.0 289:70.0 290:47.0 291:449.0 292:105.0 293:43.0 294:44.0 296:21.0 299:13.0 300:42.0 302:94.0 303:109.0 304:86.0 305:195.0 306:216.0 307:8126.0 308:2307.0 309:1062.0 310:183.0 311:22.0 312:21.0 314:27.0 317:13.0 318:136.0 319:67.0 321:26.0 322:31.0 323:16.0 325:221.0 326:77.0 327:31.0 330:116.0 331:51.0 332:69.0 333:58.0 334:177.0 335:313.0 336:138.0 337:58.0 338:13.0 340:16.0 344:18.0 346:40.0 350:44.0 361:21.0 364:753.0 365:265.0 366:64.0 368:26.0 369:15.0 392:20.0 402:17.0 405:29.0 432:14.0 441:24.0 443:17.0 446:14.0 465:73.0 466:39.0 468:16.0 481:15.0 486:30.0 RFSUNEUAIZKAJO-ARQDHWQXSA-N ethanolamine 343800 174 700 C00189 45341 85:17544.0 86:175868.0 87:37978.0 88:16848.0 89:41209.0 90:4709.0 91:10643.0 92:1773.0 93:2745.0 94:638.0 95:902.0 96:1260.0 97:1477.0 98:2978.0 99:7231.0 100:169810.0 101:52380.0 102:24044.0 103:172854.0 104:24239.0 105:38562.0 106:5669.0 107:15911.0 108:1840.0 109:5126.0 110:2504.0 111:841.0 112:951.0 113:9857.0 114:19793.0 115:72673.0 116:28088.0 117:182126.0 118:22232.0 119:55318.0 120:8272.0 121:28203.0 122:3810.0 123:12350.0 124:1123.0 125:936.0 126:1139.0 127:1285.0 128:1944.0 129:25367.0 130:29939.0 131:75453.0 132:17909.0 133:346120.0 134:46798.0 135:85438.0 136:10727.0 137:39974.0 138:4687.0 139:4533.0 140:538.0 141:513.0 142:688.0 143:1849.0 144:4760.0 145:5807.0 146:4232.0 147:387099.0 148:58933.0 149:41759.0 150:6187.0 151:37658.0 152:4681.0 153:6042.0 154:547.0 155:372.0 156:238.0 157:245.0 158:11060.0 159:5230.0 160:1895.0 161:3007.0 162:1204.0 163:11560.0 164:2369.0 165:17148.0 166:3588.0 167:14504.0 168:1921.0 169:1632.0 170:493.0 171:1349.0 172:7360.0 173:2691.0 174:355624.0 175:76694.0 176:32605.0 177:22022.0 178:5632.0 179:11259.0 180:3221.0 181:36991.0 182:6129.0 183:13910.0 184:1613.0 185:1557.0 186:506.0 187:1408.0 188:5266.0 189:20079.0 190:5539.0 191:67417.0 192:15546.0 193:70606.0 194:15011.0 195:18172.0 196:3434.0 197:4776.0 198:1053.0 199:778.0 200:483.0 201:1785.0 202:836.0 203:11009.0 204:14324.0 205:95030.0 206:19427.0 207:71860.0 208:16188.0 209:12865.0 210:3991.0 211:115760.0 212:19444.0 213:11349.0 214:1298.0 215:421.0 216:116.0 217:4470.0 218:28065.0 219:6037.0 220:2688.0 221:8448.0 222:2276.0 223:1954.0 224:619.0 225:40685.0 226:7711.0 227:12553.0 228:2049.0 229:997.0 230:99.0 232:201.0 233:79.0 234:17.0 235:67.0 236:24.0 237:347.0 238:137.0 239:1157.0 240:262.0 241:319.0 242:101.0 243:49.0 244:49.0 245:23.0 246:191.0 247:107.0 248:60.0 249:51.0 250:54.0 251:22.0 252:353.0 253:3251.0 254:838.0 255:2819.0 256:815.0 257:420.0 258:120.0 259:98.0 260:219.0 261:501.0 262:5133.0 263:1844.0 264:868.0 265:211.0 266:148.0 267:3778.0 268:1136.0 269:6021.0 270:1620.0 271:978.0 272:181.0 273:107.0 274:95.0 275:233.0 276:205.0 277:280.0 278:127.0 279:147.0 282:324.0 283:45654.0 284:12120.0 285:7548.0 286:1366.0 287:435.0 288:24.0 289:74.0 290:91.0 291:165.0 292:175.0 293:1722.0 294:611.0 295:379.0 296:74.0 297:452.0 298:6909.0 299:692231.0 300:187999.0 301:106447.0 302:20520.0 303:5852.0 304:891.0 305:577.0 306:703.0 307:699.0 308:683.0 309:571.0 310:575.0 311:226.0 312:106.0 314:104142.0 315:29543.0 316:16643.0 317:3316.0 318:951.0 319:145.0 320:72.0 321:41.0 322:60.0 323:7.0 334:10.0 336:1.0 337:1.0 338:8.0 341:21.0 352:33.0 353:19.0 375:1.0 394:3.0 421:7.0 467:4.0 485:2.0 491:9.0 HZAXFHJVJLSVMW-UHFFFAOYSA-N ethanol phosphate NIST 317291 211 100892 87:78.0 88:97.0 89:256.0 91:314.0 92:90.0 93:145.0 94:40.0 98:266.0 99:46.0 102:181.0 103:1317.0 104:160.0 105:416.0 106:296.0 107:321.0 108:142.0 109:166.0 110:48.0 113:54.0 114:59.0 115:794.0 116:181.0 117:169.0 118:90.0 119:551.0 120:74.0 121:445.0 123:467.0 127:77.0 128:49.0 129:30.0 131:211.0 132:149.0 133:4081.0 134:722.0 135:1706.0 136:99.0 137:1236.0 138:139.0 139:133.0 140:21.0 143:24.0 144:42.0 146:37.0 147:478.0 148:124.0 149:119.0 150:27.0 151:218.0 153:168.0 155:124.0 160:61.0 161:29.0 163:25.0 164:16.0 165:109.0 167:251.0 168:34.0 174:72.0 179:131.0 181:1164.0 182:100.0 183:479.0 187:15.0 189:45.0 191:31.0 193:131.0 195:508.0 196:119.0 197:211.0 198:46.0 199:47.0 201:18.0 203:25.0 205:28.0 206:17.0 208:34.0 209:24.0 210:111.0 211:13208.0 212:1741.0 213:981.0 214:111.0 218:30.0 219:22.0 224:22.0 225:325.0 226:258.0 227:1216.0 228:256.0 229:125.0 230:119.0 231:41.0 232:32.0 235:32.0 237:24.0 238:28.0 243:509.0 244:146.0 245:62.0 246:20.0 253:43.0 255:1762.0 256:360.0 257:206.0 262:25.0 268:30.0 269:55.0 270:673.0 271:157.0 272:51.0 273:36.0 281:22.0 283:35.0 286:23.0 296:25.0 299:30.0 308:38.0 315:20.0 316:14.0 317:33.0 321:16.0 323:13.0 346:18.0 402:15.0 410:20.0 431:12.0 443:32.0 453:13.0 465:23.0 470:22.0 476:13.0 478:22.0 481:13.0 484:26.0 485:15.0 486:31.0 487:18.0 488:15.0 489:18.0 490:23.0 491:32.0 492:15.0 496:22.0 doconexent NIST 902819 91 87709 89:153.0 91:4417.0 92:909.0 93:2453.0 94:871.0 95:942.0 96:135.0 97:156.0 98:30.0 99:74.0 103:158.0 104:148.0 105:1782.0 106:442.0 107:727.0 108:775.0 109:294.0 110:46.0 111:42.0 115:239.0 116:175.0 117:1938.0 118:276.0 119:1453.0 120:408.0 121:401.0 122:154.0 123:56.0 128:107.0 129:1147.0 130:243.0 131:1109.0 132:276.0 133:714.0 134:388.0 135:292.0 136:81.0 137:51.0 141:89.0 142:64.0 143:202.0 144:85.0 145:622.0 146:156.0 148:232.0 149:98.0 150:28.0 151:21.0 152:28.0 155:93.0 157:127.0 159:213.0 160:117.0 161:227.0 162:98.0 165:28.0 167:20.0 169:103.0 170:33.0 171:90.0 172:49.0 173:195.0 175:186.0 176:109.0 177:33.0 179:15.0 181:35.0 182:24.0 184:49.0 185:29.0 187:116.0 188:47.0 190:32.0 194:19.0 196:25.0 199:52.0 201:55.0 203:30.0 209:18.0 214:15.0 217:80.0 218:38.0 219:29.0 222:22.0 225:26.0 239:33.0 255:19.0 264:12.0 269:14.0 273:18.0 277:20.0 278:18.0 287:15.0 289:37.0 290:24.0 291:20.0 300:17.0 302:25.0 303:19.0 314:21.0 318:25.0 321:16.0 329:14.0 330:16.0 333:18.0 357:22.0 360:18.0 370:14.0 374:24.0 413:14.0 420:14.0 431:25.0 433:36.0 444:26.0 445:27.0 447:16.0 452:16.0 453:23.0 464:22.0 465:12.0 469:16.0 473:17.0 MBMBGCFOFBJSGT-KUBAVDMBSA-N digalacturonic acid 980132 169 439694 C02273 102845 85:2056.0 86:960.0 87:1666.0 88:817.0 89:10554.0 90:849.0 91:761.0 92:358.0 93:733.0 94:318.0 95:1065.0 96:1003.0 97:620.0 98:439.0 99:2181.0 100:2220.0 101:4245.0 102:3597.0 103:10746.0 104:1313.0 105:4236.0 106:368.0 107:335.0 108:96.0 109:225.0 110:226.0 111:990.0 112:366.0 113:1400.0 114:1494.0 115:3537.0 116:2670.0 117:6646.0 118:818.0 119:1770.0 120:244.0 121:416.0 122:219.0 123:428.0 124:161.0 125:364.0 126:454.0 127:1420.0 128:839.0 129:14760.0 130:3518.0 131:6449.0 132:1195.0 133:13842.0 134:1645.0 135:2068.0 136:364.0 137:120.0 138:165.0 139:248.0 140:267.0 141:1400.0 142:1061.0 143:19342.0 144:2206.0 145:2611.0 146:443.0 147:65152.0 148:10628.0 149:8125.0 150:1023.0 151:611.0 152:360.0 153:559.0 154:273.0 155:943.0 156:613.0 157:2321.0 158:805.0 159:912.0 160:7234.0 161:2258.0 162:477.0 163:2511.0 164:453.0 165:502.0 166:143.0 167:306.0 168:523.0 169:29561.0 170:3981.0 171:6047.0 172:792.0 173:1148.0 174:475.0 175:1141.0 176:252.0 177:988.0 178:263.0 179:557.0 180:255.0 181:127.0 182:293.0 183:640.0 184:215.0 185:802.0 186:453.0 187:459.0 188:243.0 189:6101.0 190:1600.0 191:15951.0 192:3004.0 193:1943.0 194:405.0 195:392.0 196:166.0 197:355.0 198:364.0 199:216.0 200:211.0 201:677.0 202:274.0 203:1030.0 204:36628.0 205:7521.0 206:3019.0 207:2698.0 208:660.0 209:689.0 210:322.0 211:155.0 212:120.0 213:286.0 214:205.0 215:932.0 216:1310.0 217:24039.0 218:5399.0 219:11954.0 220:2035.0 221:3578.0 222:729.0 223:556.0 224:256.0 225:135.0 226:204.0 227:132.0 228:129.0 229:1011.0 230:641.0 231:2042.0 232:501.0 233:2251.0 234:381.0 235:198.0 236:123.0 237:189.0 238:148.0 239:222.0 240:339.0 241:437.0 242:282.0 243:1941.0 244:812.0 245:3818.0 246:1010.0 247:688.0 248:195.0 249:567.0 250:232.0 251:234.0 252:105.0 253:130.0 254:223.0 255:179.0 256:700.0 257:4009.0 258:817.0 259:938.0 260:212.0 261:959.0 262:413.0 263:306.0 264:114.0 265:605.0 266:140.0 267:636.0 268:249.0 269:55.0 271:246.0 272:252.0 273:412.0 274:381.0 275:270.0 276:76.0 277:343.0 278:202.0 279:826.0 280:1038.0 281:780.0 282:540.0 283:480.0 284:231.0 285:1172.0 286:426.0 287:331.0 288:154.0 289:291.0 290:174.0 291:1257.0 292:5611.0 293:2125.0 294:811.0 295:326.0 296:140.0 297:96.0 298:66.0 299:54.0 300:137.0 301:136.0 302:113.0 303:268.0 304:235.0 305:5464.0 306:1943.0 307:13553.0 308:3650.0 309:1320.0 310:321.0 311:152.0 312:41.0 313:130.0 314:1129.0 315:426.0 316:243.0 317:232.0 318:354.0 319:965.0 320:392.0 321:307.0 322:152.0 323:142.0 324:1151.0 325:444.0 326:184.0 327:109.0 328:179.0 329:101.0 330:54.0 331:753.0 332:525.0 333:5940.0 334:1864.0 335:1133.0 336:322.0 337:187.0 338:110.0 339:58.0 341:185.0 342:99.0 343:239.0 344:167.0 345:584.0 346:448.0 347:2467.0 348:894.0 349:473.0 350:160.0 351:29.0 352:93.0 353:115.0 354:103.0 356:238.0 357:164.0 358:138.0 359:249.0 360:183.0 362:78.0 363:114.0 364:299.0 365:121.0 366:107.0 367:183.0 372:149.0 373:194.0 374:371.0 375:7329.0 376:3003.0 377:1366.0 378:447.0 379:265.0 380:148.0 381:283.0 382:152.0 383:317.0 384:91.0 385:26.0 387:99.0 388:300.0 389:164.0 390:134.0 391:119.0 392:47.0 393:37.0 394:91.0 395:121.0 396:226.0 397:149.0 400:83.0 401:75.0 402:88.0 403:76.0 404:179.0 405:126.0 406:169.0 407:430.0 408:164.0 409:134.0 410:77.0 411:23.0 412:43.0 416:52.0 417:85.0 418:58.0 420:106.0 421:178.0 422:168.0 423:303.0 424:169.0 425:114.0 426:9.0 427:39.0 428:64.0 429:96.0 430:26.0 431:73.0 432:66.0 433:126.0 434:75.0 435:221.0 436:157.0 437:197.0 438:172.0 439:82.0 440:62.0 441:80.0 442:73.0 443:63.0 444:56.0 445:46.0 446:60.0 447:42.0 448:98.0 449:169.0 450:175.0 451:148.0 453:71.0 455:68.0 456:74.0 457:33.0 458:56.0 460:63.0 461:55.0 462:49.0 463:91.0 464:208.0 465:899.0 466:656.0 467:338.0 468:178.0 469:46.0 470:27.0 471:36.0 472:28.0 474:71.0 475:32.0 477:49.0 478:157.0 479:85.0 480:79.0 481:64.0 483:52.0 484:29.0 485:10.0 487:47.0 489:40.0 490:87.0 491:65.0 492:102.0 493:310.0 494:352.0 495:214.0 496:54.0 498:46.0 499:36.0 IGSYEZFZPOZFNC-LKIWRGPLSA-N dehydroascorbic acid 633423 173 440667 C05422 3163 85:4938.0 86:2632.0 87:3842.0 88:1599.0 89:36445.0 90:4196.0 91:3962.0 92:500.0 94:671.0 95:633.0 96:448.0 97:1730.0 98:1823.0 99:5999.0 100:7321.0 101:16741.0 102:6187.0 103:11081.0 104:1207.0 105:674.0 106:1178.0 108:899.0 109:458.0 110:290.0 111:2948.0 112:1836.0 113:6752.0 114:2900.0 115:4370.0 116:6371.0 117:18187.0 118:3044.0 119:4528.0 120:1247.0 121:273.0 124:120.0 126:1913.0 127:3252.0 128:2063.0 129:59775.0 130:9498.0 131:9760.0 132:131.0 133:22246.0 134:1052.0 135:2576.0 136:211.0 137:421.0 138:246.0 139:110.0 140:936.0 141:1379.0 142:1853.0 143:103.0 144:1400.0 145:546.0 146:4235.0 147:64962.0 148:12890.0 149:11517.0 150:976.0 151:1319.0 152:101.0 153:298.0 154:685.0 155:1102.0 156:4854.0 157:135674.0 158:20234.0 159:8162.0 160:1416.0 161:514.0 162:564.0 163:4118.0 164:697.0 165:455.0 166:137.0 167:206.0 168:525.0 169:1695.0 170:1317.0 171:1335.0 172:4396.0 173:156842.0 174:23128.0 175:8648.0 176:7986.0 177:704.0 178:519.0 179:190.0 181:207.0 182:701.0 183:1427.0 184:1461.0 185:732.0 186:1670.0 187:1007.0 188:765.0 189:2473.0 190:1301.0 191:2771.0 192:955.0 197:85.0 198:992.0 199:207.0 200:577.0 201:1021.0 202:432.0 203:1345.0 204:1770.0 205:1439.0 206:369.0 207:1122.0 208:41.0 209:296.0 210:84.0 211:399.0 212:362.0 213:479.0 214:2337.0 215:1352.0 216:1979.0 217:2013.0 218:2196.0 219:875.0 220:35.0 221:1058.0 222:271.0 223:206.0 224:173.0 226:640.0 227:361.0 228:1440.0 229:1497.0 230:2769.0 231:10058.0 232:2822.0 233:871.0 234:1293.0 235:656.0 237:163.0 238:191.0 239:168.0 240:130.0 241:220.0 242:154.0 243:217.0 244:1846.0 245:22607.0 246:8560.0 247:4348.0 248:1236.0 249:258.0 250:230.0 251:86.0 252:271.0 255:279.0 256:992.0 257:2289.0 258:1377.0 259:598.0 260:291.0 261:281.0 262:240.0 263:267.0 265:132.0 268:49.0 270:128.0 271:280.0 272:1614.0 273:263.0 274:730.0 275:390.0 276:162.0 277:358.0 278:212.0 279:135.0 282:15.0 283:48.0 284:46.0 286:446.0 287:149.0 288:1672.0 289:536.0 290:444.0 291:110.0 292:226.0 293:99.0 300:431.0 301:753.0 302:153.0 303:322.0 304:459.0 305:83.0 306:277.0 307:48.0 308:135.0 313:175.0 314:174.0 315:204.0 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cytidine-5-monophosphate NIST 974825 169 6131 C00055 84922 85:28.0 86:48.0 87:183.0 89:217.0 92:174.0 93:138.0 94:91.0 95:208.0 96:508.0 97:468.0 98:209.0 99:978.0 100:227.0 101:662.0 102:270.0 103:356.0 104:117.0 107:49.0 108:57.0 109:454.0 110:126.0 111:230.0 112:180.0 113:625.0 114:69.0 115:439.0 116:277.0 117:241.0 118:58.0 119:216.0 121:181.0 122:31.0 123:149.0 124:166.0 125:243.0 126:557.0 127:621.0 128:186.0 129:1679.0 130:235.0 131:210.0 132:172.0 133:1891.0 134:156.0 135:540.0 136:185.0 137:256.0 138:286.0 139:187.0 140:415.0 141:255.0 142:278.0 143:727.0 145:176.0 147:1729.0 148:953.0 149:628.0 150:156.0 151:242.0 152:37.0 153:251.0 154:201.0 155:150.0 156:160.0 157:128.0 158:61.0 159:69.0 161:61.0 165:92.0 166:127.0 167:121.0 168:295.0 169:8803.0 170:1355.0 171:977.0 172:93.0 173:43.0 175:34.0 177:193.0 179:98.0 180:38.0 181:381.0 182:19.0 183:851.0 184:196.0 185:45.0 186:53.0 187:54.0 189:74.0 190:25.0 191:93.0 192:15.0 194:84.0 195:46.0 196:25.0 197:208.0 198:284.0 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353:28.0 354:57.0 355:58.0 356:75.0 357:35.0 359:19.0 361:58.0 362:29.0 363:46.0 364:40.0 367:7.0 369:95.0 370:153.0 371:78.0 372:106.0 373:109.0 374:64.0 375:28.0 377:53.0 378:45.0 380:36.0 381:36.0 382:19.0 383:6.0 384:67.0 387:72.0 388:53.0 396:37.0 398:38.0 401:7.0 402:66.0 404:72.0 405:44.0 410:19.0 412:68.0 416:64.0 417:14.0 419:43.0 422:31.0 429:20.0 430:39.0 431:10.0 434:21.0 435:17.0 436:14.0 438:70.0 440:35.0 442:77.0 444:38.0 445:54.0 447:49.0 449:53.0 450:6.0 451:22.0 452:53.0 453:37.0 457:55.0 458:28.0 460:62.0 461:35.0 464:57.0 465:47.0 467:30.0 468:36.0 469:44.0 470:21.0 471:27.0 472:35.0 475:8.0 477:17.0 478:60.0 482:59.0 483:46.0 484:71.0 485:29.0 486:64.0 487:31.0 490:17.0 492:26.0 493:38.0 495:27.0 496:40.0 497:38.0 498:33.0 IERHLVCPSMICTF-XVFCMESISA-N cysteine-glycine 715335 220 439498 C01419 2787 85:185.0 86:404.0 88:100.0 90:67.0 91:332.0 92:34.0 94:53.0 97:57.0 98:151.0 99:49.0 100:1375.0 101:377.0 102:262.0 103:390.0 104:15.0 105:20.0 107:142.0 110:50.0 112:23.0 113:69.0 114:78.0 115:367.0 116:813.0 118:39.0 126:62.0 129:25.0 130:279.0 131:65.0 132:916.0 134:134.0 135:1.0 141:102.0 142:99.0 144:44.0 146:198.0 147:351.0 148:451.0 154:30.0 155:46.0 157:102.0 158:256.0 159:18.0 160:51.0 172:591.0 173:91.0 174:739.0 175:61.0 176:92.0 184:106.0 185:132.0 186:10.0 190:1.0 197:1.0 199:28.0 200:48.0 204:65.0 213:6.0 217:49.0 218:12.0 220:4383.0 221:868.0 222:561.0 223:12.0 232:4.0 233:9.0 252:6.0 258:3.0 263:6.0 270:4.0 271:17.0 273:14.0 275:620.0 276:137.0 277:59.0 279:4.0 287:2.0 290:28.0 292:19.0 293:41.0 299:15.0 309:6.0 324:14.0 346:2.0 351:24.0 357:1.0 361:43.0 369:24.0 379:49.0 402:1.0 411:21.0 429:9.0 445:10.0 448:2.0 450:13.0 461:5.0 463:4.0 465:8.0 486:8.0 ZUKPVRWZDMRIEO-VKHMYHEASA-N cysteine 500158 220 5862 C00097 65 86:175.0 90:83.0 91:341.0 97:81.0 98:68.0 100:3118.0 101:289.0 102:126.0 103:157.0 104:40.0 106:71.0 111:61.0 112:46.0 113:48.0 115:193.0 116:681.0 117:121.0 119:107.0 120:61.0 130:238.0 132:808.0 133:307.0 135:39.0 146:182.0 147:1274.0 149:187.0 163:84.0 172:22.0 204:108.0 217:15.0 218:2544.0 219:362.0 220:2803.0 221:383.0 222:297.0 223:28.0 231:29.0 232:38.0 262:21.0 287:23.0 301:27.0 304:25.0 312:12.0 322:14.0 325:41.0 330:18.0 336:30.0 348:15.0 365:12.0 377:21.0 394:15.0 399:20.0 404:21.0 406:19.0 409:25.0 439:20.0 449:26.0 465:33.0 480:25.0 495:26.0 499:25.0 XUJNEKJLAYXESH-REOHCLBHSA-N creatinine 502599 115 588 C00791 31 85:370.0 88:85.0 89:36.0 93:61.0 98:181.0 99:1414.0 100:9158.0 101:1232.0 103:128.0 108:34.0 111:15.0 113:594.0 114:567.0 115:27718.0 116:1868.0 118:47.0 124:34.0 130:931.0 134:91.0 135:38.0 136:59.0 139:101.0 142:85.0 143:10910.0 144:1070.0 147:1641.0 155:268.0 158:453.0 159:92.0 160:80.0 161:20.0 162:30.0 165:17.0 167:15.0 169:18.0 170:66.0 171:2993.0 172:140.0 173:285.0 174:113.0 175:26.0 176:37.0 177:19.0 178:18.0 179:22.0 181:27.0 183:40.0 185:83.0 186:60.0 187:655.0 188:221.0 189:99.0 190:40.0 191:21.0 194:26.0 197:24.0 199:144.0 202:39.0 203:34.0 205:8.0 206:46.0 210:37.0 211:18.0 212:28.0 213:79.0 215:275.0 216:120.0 217:64.0 218:14.0 219:27.0 220:29.0 225:28.0 226:126.0 227:75.0 229:62.0 231:19.0 233:24.0 237:17.0 240:68.0 247:20.0 255:22.0 256:36.0 257:61.0 258:27.0 259:23.0 262:21.0 263:18.0 277:28.0 285:23.0 290:27.0 293:19.0 294:26.0 297:13.0 303:15.0 309:16.0 312:25.0 313:34.0 314:787.0 315:277.0 316:131.0 317:12.0 319:17.0 321:17.0 326:22.0 327:21.0 329:1086.0 331:136.0 335:20.0 341:24.0 345:30.0 347:25.0 348:15.0 349:24.0 350:29.0 353:14.0 357:22.0 368:22.0 373:28.0 375:18.0 378:22.0 392:21.0 394:13.0 401:11.0 403:27.0 405:25.0 431:14.0 455:21.0 461:17.0 470:23.0 475:26.0 476:26.0 478:23.0 479:28.0 484:27.0 487:17.0 490:31.0 496:20.0 497:24.0 DDRJAANPRJIHGJ-UHFFFAOYSA-N citric acid 617342 273 311 C00158 288 85:108.0 87:167.0 88:92.0 89:136.0 92:58.0 93:86.0 95:193.0 96:108.0 97:78.0 99:605.0 100:143.0 101:223.0 102:92.0 103:336.0 104:70.0 105:58.0 109:24.0 110:55.0 111:256.0 112:15.0 114:87.0 115:639.0 116:312.0 117:522.0 118:105.0 119:62.0 120:32.0 124:17.0 125:53.0 126:49.0 127:177.0 128:22.0 129:915.0 131:952.0 132:92.0 133:1929.0 134:60.0 135:258.0 136:35.0 137:44.0 139:90.0 140:83.0 141:331.0 142:86.0 143:477.0 144:77.0 145:76.0 146:47.0 147:10067.0 148:1778.0 149:1131.0 150:225.0 151:7.0 152:37.0 153:16.0 155:64.0 156:38.0 157:237.0 158:61.0 159:72.0 160:57.0 161:96.0 162:22.0 163:183.0 164:27.0 165:59.0 166:35.0 167:23.0 168:16.0 169:129.0 170:11.0 171:168.0 172:64.0 173:128.0 174:50.0 175:66.0 177:28.0 178:42.0 179:36.0 182:29.0 183:1284.0 184:180.0 185:362.0 186:68.0 187:31.0 188:26.0 189:120.0 190:135.0 191:107.0 192:45.0 193:28.0 195:34.0 196:25.0 197:16.0 198:22.0 199:13.0 200:24.0 201:86.0 202:21.0 204:64.0 205:91.0 207:168.0 210:13.0 211:1318.0 212:188.0 213:146.0 215:221.0 217:281.0 218:68.0 221:479.0 222:99.0 223:38.0 227:35.0 228:49.0 229:92.0 230:87.0 231:131.0 233:43.0 234:40.0 237:17.0 240:19.0 242:17.0 243:20.0 245:53.0 246:24.0 247:19.0 249:25.0 250:23.0 253:19.0 256:18.0 257:581.0 259:94.0 260:49.0 262:16.0 267:28.0 268:44.0 269:27.0 271:44.0 272:64.0 273:4585.0 274:923.0 275:418.0 276:93.0 277:45.0 278:30.0 279:22.0 283:37.0 285:183.0 287:95.0 289:27.0 290:23.0 292:21.0 298:25.0 300:27.0 301:92.0 302:68.0 303:84.0 304:55.0 305:240.0 306:21.0 307:23.0 308:16.0 312:30.0 320:6.0 322:31.0 325:26.0 326:12.0 329:18.0 330:24.0 331:44.0 332:21.0 335:42.0 337:12.0 343:20.0 346:38.0 347:722.0 348:178.0 349:50.0 350:35.0 355:20.0 356:13.0 358:12.0 363:419.0 364:156.0 365:44.0 367:29.0 370:19.0 374:37.0 375:555.0 376:155.0 379:17.0 396:37.0 400:33.0 407:23.0 420:20.0 423:23.0 429:17.0 437:28.0 439:31.0 448:42.0 449:41.0 450:16.0 452:31.0 455:26.0 456:19.0 457:27.0 459:32.0 461:28.0 462:28.0 464:32.0 465:80.0 467:9.0 469:42.0 472:23.0 473:25.0 474:23.0 476:34.0 477:20.0 482:28.0 486:35.0 488:28.0 491:30.0 492:25.0 499:16.0 500:39.0 KRKNYBCHXYNGOX-UHFFFAOYSA-N cis-gondoic acid 847372 367 5282768 C16526 87783 85:2318.0 89:1537.0 91:1953.0 92:494.0 93:1867.0 94:1814.0 95:6984.0 96:10449.0 97:6552.0 98:6703.0 99:1435.0 105:1710.0 106:308.0 107:1454.0 108:883.0 109:3479.0 110:3575.0 111:2492.0 112:1073.0 113:314.0 117:29549.0 118:2998.0 119:2252.0 120:341.0 121:1361.0 122:447.0 123:2047.0 124:1355.0 125:876.0 126:132.0 127:401.0 129:20607.0 130:2301.0 131:4009.0 132:4647.0 133:2381.0 134:1003.0 135:968.0 136:299.0 137:1325.0 138:918.0 139:275.0 141:83.0 143:1184.0 145:8092.0 146:1106.0 148:607.0 149:268.0 150:186.0 151:630.0 152:1111.0 153:196.0 155:781.0 157:471.0 158:255.0 159:361.0 161:88.0 162:77.0 163:127.0 165:288.0 166:392.0 169:344.0 170:193.0 171:700.0 172:252.0 173:202.0 175:109.0 177:59.0 183:357.0 185:1515.0 187:288.0 188:93.0 190:49.0 192:254.0 194:247.0 199:1939.0 200:227.0 201:471.0 203:89.0 207:177.0 208:726.0 209:163.0 211:222.0 213:241.0 216:107.0 219:53.0 222:154.0 227:241.0 229:175.0 230:11.0 231:110.0 233:292.0 234:282.0 235:145.0 237:122.0 241:230.0 242:85.0 243:100.0 248:117.0 249:195.0 250:482.0 251:186.0 255:122.0 267:58.0 269:125.0 270:102.0 274:86.0 279:110.0 293:418.0 339:103.0 366:171.0 367:1977.0 368:900.0 369:232.0 370:85.0 382:176.0 385:84.0 387:97.0 433:80.0 437:63.0 448:77.0 464:249.0 465:77.0 467:59.0 476:38.0 491:74.0 BITHHVVYSMSWAG-KTKRTIGZSA-N cholesterol 1076014 129 5997 C00187 87943 85:10145.0 86:1203.0 87:1832.0 88:723.0 89:6644.0 90:1153.0 91:78364.0 92:13956.0 93:58070.0 94:11396.0 95:77285.0 96:6765.0 97:16725.0 98:1574.0 99:4571.0 100:554.0 101:8272.0 102:1830.0 103:8723.0 104:4368.0 105:68934.0 106:14571.0 107:52652.0 108:10693.0 109:32688.0 110:4633.0 111:10017.0 112:1057.0 113:3097.0 114:830.0 115:14461.0 116:7208.0 117:25953.0 118:8439.0 119:52382.0 120:25231.0 121:43118.0 122:7099.0 123:12908.0 124:1630.0 125:4005.0 126:579.0 127:3873.0 128:8918.0 129:141596.0 130:24324.0 131:34222.0 132:10562.0 133:28840.0 134:7967.0 135:18224.0 136:3070.0 137:5405.0 138:805.0 139:1965.0 140:377.0 141:4929.0 142:4851.0 143:24228.0 144:8226.0 145:39000.0 146:10689.0 147:20330.0 148:6661.0 149:11219.0 150:1953.0 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448:25.0 451:46.0 453:11.0 455:32.0 457:13.0 458:36.0 459:28.0 460:63.0 462:22.0 463:28.0 464:46.0 468:29.0 473:51.0 475:30.0 478:27.0 479:43.0 480:23.0 481:49.0 482:15.0 493:25.0 495:28.0 496:32.0 499:22.0 500:34.0 CWVRJTMFETXNAD-JUHZACGLSA-N beta-glutamic acid 525547 232 73064 C05574 104384 85:333.0 86:220.0 88:96.0 95:148.0 96:59.0 98:246.0 99:360.0 100:5232.0 101:740.0 102:106.0 110:86.0 114:463.0 115:338.0 116:303.0 117:1332.0 118:115.0 119:148.0 132:163.0 133:632.0 134:116.0 144:264.0 146:71.0 147:3261.0 148:479.0 163:139.0 172:233.0 173:60.0 174:357.0 185:38.0 188:586.0 189:211.0 190:62.0 191:53.0 200:139.0 204:51.0 216:650.0 230:64.0 232:4033.0 233:826.0 234:395.0 235:32.0 246:61.0 258:102.0 259:146.0 261:17.0 306:216.0 307:109.0 308:40.0 331:27.0 332:23.0 347:21.0 348:263.0 349:144.0 350:41.0 440:20.0 BBJIPMIXTXKYLZ-UHFFFAOYSA-N beta-gentiobiose 965404 204 441422 C08240 4831 85:106.0 87:19.0 89:512.0 94:69.0 95:27.0 99:17.0 100:282.0 101:406.0 102:90.0 103:1363.0 105:108.0 107:68.0 108:17.0 111:2.0 112:45.0 113:84.0 114:145.0 115:162.0 116:330.0 117:877.0 118:149.0 119:29.0 126:7.0 128:94.0 129:1369.0 130:311.0 131:848.0 132:5.0 133:63.0 134:76.0 138:35.0 139:27.0 142:229.0 143:213.0 144:56.0 145:29.0 147:1562.0 148:104.0 149:89.0 152:16.0 153:289.0 154:96.0 155:257.0 156:290.0 157:280.0 159:126.0 160:1411.0 161:672.0 162:35.0 163:106.0 164:82.0 165:99.0 167:71.0 169:1085.0 170:60.0 171:9.0 172:47.0 173:266.0 174:206.0 175:111.0 176:47.0 178:19.0 179:140.0 181:105.0 183:73.0 186:45.0 189:382.0 190:100.0 191:744.0 192:59.0 193:644.0 195:141.0 196:69.0 197:59.0 199:30.0 202:420.0 203:297.0 204:4738.0 205:1130.0 206:589.0 207:145.0 208:345.0 212:25.0 214:48.0 215:1.0 216:68.0 217:1678.0 218:458.0 219:348.0 220:78.0 221:447.0 222:161.0 223:161.0 224:37.0 225:33.0 228:96.0 229:173.0 230:6.0 231:252.0 232:94.0 233:84.0 237:53.0 238:28.0 239:20.0 241:86.0 242:29.0 243:395.0 244:78.0 245:111.0 246:144.0 247:119.0 248:23.0 249:107.0 250:135.0 251:246.0 253:198.0 254:92.0 256:34.0 259:120.0 264:88.0 265:194.0 266:15.0 267:51.0 268:218.0 269:180.0 270:81.0 271:420.0 272:156.0 273:34.0 274:48.0 275:59.0 276:53.0 277:39.0 278:1.0 280:2.0 282:248.0 283:10.0 284:94.0 285:113.0 288:15.0 291:81.0 294:13.0 297:44.0 298:65.0 299:27.0 300:134.0 305:126.0 306:47.0 307:58.0 308:15.0 310:18.0 311:75.0 312:69.0 313:89.0 314:51.0 317:56.0 318:55.0 319:134.0 320:42.0 323:28.0 326:56.0 327:180.0 328:105.0 329:119.0 330:9.0 331:140.0 332:16.0 333:92.0 334:2.0 336:6.0 339:63.0 341:106.0 342:85.0 343:58.0 344:3.0 345:46.0 346:54.0 347:39.0 352:18.0 353:16.0 354:85.0 355:133.0 357:40.0 358:20.0 359:35.0 360:61.0 361:1596.0 362:842.0 363:226.0 364:109.0 365:32.0 369:14.0 370:6.0 371:17.0 374:27.0 382:4.0 383:48.0 384:36.0 385:21.0 386:26.0 388:3.0 393:17.0 397:8.0 399:7.0 401:259.0 402:31.0 403:42.0 411:16.0 415:24.0 416:111.0 426:7.0 431:37.0 446:25.0 448:12.0 449:25.0 457:12.0 459:25.0 460:57.0 461:67.0 463:63.0 466:22.0 468:1.0 470:12.0 473:2.0 474:32.0 475:39.0 476:9.0 477:44.0 481:20.0 488:66.0 489:52.0 490:54.0 491:47.0 492:5.0 DLRVVLDZNNYCBX-LIZSDCNHSA-N beta-alanine 435564 248 239 C00099 148 85:228.0 86:3117.0 87:240.0 90:32.0 93:32.0 95:19.0 99:386.0 100:1891.0 101:337.0 102:313.0 103:237.0 104:118.0 107:63.0 113:116.0 114:91.0 117:236.0 119:17.0 120:39.0 129:105.0 130:635.0 133:1533.0 134:301.0 135:92.0 137:24.0 142:51.0 146:224.0 147:2196.0 148:431.0 160:346.0 161:56.0 162:41.0 164:29.0 168:16.0 170:19.0 172:67.0 173:3.0 174:3380.0 175:583.0 176:292.0 181:27.0 187:19.0 188:94.0 189:42.0 199:15.0 202:47.0 203:21.0 211:16.0 213:22.0 214:43.0 229:20.0 232:136.0 236:20.0 241:13.0 247:23.0 248:2136.0 249:543.0 250:246.0 251:76.0 258:17.0 265:23.0 275:23.0 276:29.0 277:36.0 279:16.0 283:18.0 289:40.0 290:263.0 291:86.0 292:32.0 297:15.0 298:13.0 301:35.0 305:16.0 306:25.0 315:7.0 323:19.0 330:21.0 333:18.0 334:20.0 335:16.0 341:16.0 346:20.0 357:35.0 366:27.0 371:15.0 390:21.0 403:18.0 406:21.0 408:12.0 421:22.0 427:25.0 442:16.0 450:29.0 458:21.0 460:14.0 464:27.0 466:21.0 475:17.0 476:24.0 480:16.0 486:22.0 488:15.0 491:19.0 492:12.0 495:22.0 499:29.0 UCMIRNVEIXFBKS-UHFFFAOYSA-N benzoic acid 338990 179 243 C00180 33448 85:1036.0 86:2876.0 87:3045.0 88:661.0 89:636.0 90:363.0 91:397.0 92:144.0 93:156.0 95:91.0 96:292.0 97:506.0 98:75.0 99:6527.0 100:12354.0 101:2205.0 102:1197.0 103:718.0 104:183.0 105:10621.0 106:845.0 107:399.0 108:46.0 109:11.0 111:598.0 112:102.0 113:899.0 114:1410.0 115:1068.0 116:3138.0 117:1045.0 118:294.0 119:404.0 120:21.0 121:142.0 122:31.0 127:614.0 129:311.0 130:3376.0 131:3472.0 132:2715.0 133:901.0 134:301.0 135:6518.0 136:877.0 137:153.0 138:12.0 139:136.0 140:76.0 141:507.0 142:215.0 143:222.0 144:329.0 145:43.0 146:2351.0 147:47587.0 148:1824.0 149:3149.0 150:192.0 155:339.0 157:336.0 158:153.0 159:279.0 164:16.0 171:17053.0 172:4140.0 173:2444.0 174:1035.0 175:214.0 176:61.0 179:6954.0 180:1099.0 181:332.0 182:6.0 184:291.0 186:783.0 187:92.0 188:182.0 190:1690.0 191:125.0 193:159.0 194:561.0 195:50.0 199:58.0 204:202.0 205:55.0 210:28.0 211:10.0 212:10.0 218:48.0 219:10.0 225:8.0 227:91.0 228:5.0 229:1.0 233:1.0 322:11.0 360:6.0 427:1.0 428:1.0 WPYMKLBDIGXBTP-UHFFFAOYSA-N behenic acid 920648 117 8215 C08281 46315 89:63.0 90:3.0 96:62.0 98:113.0 116:141.0 117:2302.0 118:208.0 121:9.0 123:25.0 129:995.0 130:112.0 131:119.0 132:880.0 133:179.0 135:29.0 136:5.0 137:25.0 142:23.0 143:98.0 145:236.0 146:32.0 148:40.0 149:92.0 150:14.0 151:20.0 159:48.0 171:13.0 173:12.0 176:19.0 185:40.0 187:53.0 195:1.0 196:10.0 200:36.0 202:12.0 205:33.0 216:10.0 219:5.0 226:7.0 227:15.0 231:24.0 235:4.0 241:33.0 243:42.0 247:17.0 258:1.0 275:1.0 289:17.0 292:22.0 296:7.0 307:2.0 313:20.0 321:14.0 327:5.0 329:4.0 340:10.0 341:15.0 343:6.0 346:3.0 348:5.0 353:22.0 365:6.0 366:1.0 374:6.0 376:6.0 378:8.0 381:14.0 390:5.0 395:7.0 396:29.0 397:228.0 398:125.0 399:53.0 406:16.0 411:7.0 412:37.0 413:47.0 414:5.0 426:25.0 433:13.0 435:10.0 457:4.0 461:15.0 470:14.0 475:9.0 477:9.0 487:7.0 492:15.0 UKMSUNONTOPOIO-UHFFFAOYSA-N aspartic acid 480387 232 5960 C00049 79 87:91.0 96:51.0 97:57.0 98:86.0 99:100.0 100:3071.0 101:325.0 102:140.0 103:85.0 115:76.0 117:579.0 118:67.0 129:72.0 130:177.0 132:82.0 133:399.0 134:83.0 142:92.0 147:1028.0 148:289.0 149:74.0 160:33.0 163:47.0 164:28.0 173:22.0 174:51.0 188:319.0 189:76.0 190:42.0 202:314.0 203:31.0 204:79.0 216:94.0 218:511.0 219:116.0 220:18.0 232:2572.0 233:417.0 234:183.0 235:21.0 267:39.0 291:15.0 306:42.0 315:14.0 316:15.0 335:36.0 344:20.0 365:13.0 379:16.0 408:22.0 482:15.0 485:20.0 494:14.0 497:35.0 CKLJMWTZIZZHCS-REOHCLBHSA-N asparagine 553078 188 6267 C00152 146 86:261.0 87:142.0 88:87.0 89:283.0 90:151.0 91:43.0 92:46.0 93:35.0 98:167.0 100:1725.0 101:112.0 102:22.0 104:36.0 107:43.0 108:48.0 109:43.0 111:105.0 112:77.0 113:62.0 114:223.0 115:405.0 116:5151.0 117:1014.0 118:309.0 119:90.0 120:36.0 125:136.0 126:95.0 128:266.0 130:448.0 131:829.0 132:2241.0 133:857.0 134:239.0 135:54.0 137:47.0 141:1377.0 142:341.0 143:178.0 144:126.0 145:46.0 146:126.0 147:2699.0 148:344.0 149:308.0 150:69.0 151:39.0 152:16.0 154:23.0 155:16.0 156:24.0 158:69.0 159:423.0 160:58.0 161:69.0 168:18.0 172:124.0 173:227.0 174:87.0 176:58.0 179:18.0 181:21.0 183:18.0 186:15.0 188:1132.0 189:241.0 190:194.0 191:45.0 192:24.0 198:17.0 199:60.0 200:23.0 201:66.0 202:375.0 203:114.0 204:161.0 205:169.0 206:99.0 207:59.0 209:21.0 210:18.0 211:17.0 213:86.0 214:72.0 215:185.0 216:111.0 217:148.0 218:371.0 219:63.0 220:25.0 223:25.0 224:22.0 227:27.0 228:20.0 229:33.0 230:32.0 231:1151.0 232:266.0 233:112.0 234:35.0 237:20.0 240:17.0 242:50.0 243:101.0 244:54.0 245:24.0 246:28.0 247:30.0 249:18.0 251:31.0 254:13.0 257:13.0 258:201.0 259:60.0 261:19.0 263:75.0 265:45.0 270:23.0 275:42.0 276:19.0 278:25.0 280:34.0 281:38.0 282:26.0 288:28.0 292:61.0 293:16.0 294:13.0 300:23.0 301:40.0 303:15.0 305:19.0 306:26.0 307:58.0 309:11.0 311:20.0 312:19.0 314:29.0 315:35.0 316:36.0 317:25.0 318:17.0 321:26.0 325:46.0 327:20.0 328:13.0 329:36.0 331:33.0 333:52.0 334:24.0 335:95.0 336:37.0 337:24.0 338:31.0 339:32.0 344:15.0 348:36.0 350:18.0 359:21.0 365:12.0 369:25.0 380:19.0 383:31.0 385:28.0 389:25.0 391:31.0 392:17.0 393:19.0 403:24.0 406:30.0 408:18.0 413:14.0 414:28.0 416:26.0 417:15.0 418:13.0 419:16.0 422:16.0 426:21.0 428:20.0 435:30.0 436:13.0 437:22.0 442:20.0 445:13.0 447:22.0 451:26.0 453:13.0 457:24.0 458:30.0 459:19.0 460:26.0 462:24.0 464:41.0 469:24.0 470:41.0 497:33.0 500:26.0 DCXYFEDJOCDNAF-REOHCLBHSA-N ascorbic acid 672898 332 54670067 C00072 238 85:135.0 86:135.0 87:248.0 88:196.0 89:2251.0 90:375.0 93:178.0 94:27.0 95:496.0 97:119.0 98:172.0 99:591.0 101:524.0 103:2328.0 104:337.0 105:143.0 109:261.0 111:411.0 113:46.0 114:178.0 115:672.0 116:132.0 117:10603.0 118:841.0 119:893.0 121:54.0 122:44.0 123:190.0 125:19.0 126:59.0 127:410.0 128:196.0 131:1308.0 132:231.0 133:3873.0 134:556.0 135:442.0 136:83.0 137:62.0 139:81.0 140:1.0 141:157.0 142:744.0 143:700.0 144:82.0 145:57.0 146:50.0 147:19514.0 148:3661.0 149:2433.0 150:152.0 151:220.0 153:208.0 154:158.0 155:197.0 156:112.0 157:353.0 159:216.0 162:17.0 163:100.0 164:12.0 165:72.0 168:24.0 169:429.0 170:323.0 171:66.0 172:84.0 173:193.0 175:197.0 176:63.0 177:37.0 178:58.0 179:40.0 181:45.0 183:127.0 187:86.0 188:54.0 189:181.0 190:67.0 191:360.0 192:79.0 193:103.0 197:84.0 199:147.0 200:73.0 201:301.0 202:14.0 204:36.0 205:2659.0 206:590.0 207:356.0 208:64.0 209:71.0 210:37.0 211:98.0 212:22.0 214:88.0 215:715.0 216:151.0 217:362.0 219:146.0 220:33.0 221:636.0 222:161.0 223:45.0 224:7.0 227:67.0 228:52.0 230:23.0 231:110.0 232:64.0 234:27.0 235:28.0 236:29.0 237:14.0 242:66.0 243:214.0 244:125.0 245:73.0 246:28.0 247:47.0 248:29.0 250:33.0 252:13.0 254:42.0 255:29.0 257:242.0 258:289.0 259:370.0 260:198.0 261:75.0 262:33.0 267:18.0 268:8.0 269:78.0 271:85.0 275:48.0 276:36.0 277:19.0 282:26.0 285:60.0 287:14.0 288:22.0 294:37.0 296:17.0 297:24.0 298:38.0 299:53.0 300:11.0 301:29.0 303:316.0 304:324.0 305:286.0 306:106.0 307:62.0 308:25.0 311:23.0 314:27.0 315:49.0 317:61.0 319:56.0 320:26.0 323:18.0 324:24.0 329:8.0 330:75.0 331:480.0 332:4247.0 333:1407.0 334:376.0 335:36.0 337:43.0 343:35.0 345:378.0 346:188.0 350:25.0 354:48.0 357:22.0 358:46.0 359:337.0 360:139.0 361:205.0 362:97.0 363:45.0 371:23.0 374:391.0 382:27.0 394:7.0 395:28.0 398:8.0 408:33.0 410:15.0 415:21.0 419:87.0 421:42.0 422:33.0 425:31.0 437:25.0 438:8.0 447:39.0 448:36.0 449:145.0 451:35.0 462:12.0 473:41.0 475:30.0 499:18.0 CIWBSHSKHKDKBQ-JLAZNSOCSA-N arachidonic acid 834339 91 444899 C00219 6529 85:397.0 86:104.0 87:64.0 89:105.0 90:43.0 91:4416.0 92:1216.0 93:2782.0 94:1158.0 95:941.0 96:496.0 97:213.0 98:69.0 99:155.0 100:26.0 101:139.0 102:52.0 103:160.0 104:234.0 105:1843.0 106:1764.0 107:979.0 108:197.0 109:348.0 110:119.0 111:47.0 112:6.0 113:53.0 114:46.0 115:358.0 116:598.0 117:2905.0 118:489.0 119:1172.0 120:880.0 121:800.0 122:154.0 123:154.0 124:66.0 125:11.0 128:134.0 129:1503.0 130:371.0 131:1159.0 132:501.0 133:1103.0 134:337.0 135:386.0 136:136.0 137:43.0 139:53.0 140:38.0 141:160.0 142:156.0 143:220.0 144:187.0 145:645.0 146:235.0 147:136.0 148:78.0 149:122.0 150:537.0 151:70.0 153:4.0 154:17.0 155:92.0 157:326.0 158:257.0 159:257.0 160:128.0 161:262.0 162:153.0 163:36.0 164:85.0 165:8.0 166:10.0 167:13.0 168:43.0 169:161.0 170:19.0 171:260.0 172:15.0 173:185.0 174:60.0 175:293.0 176:125.0 177:106.0 178:22.0 181:24.0 182:17.0 183:114.0 185:58.0 187:150.0 188:68.0 189:78.0 190:56.0 193:1.0 196:9.0 197:63.0 201:121.0 203:100.0 204:39.0 207:15.0 211:42.0 215:50.0 216:30.0 217:21.0 222:18.0 238:56.0 239:20.0 240:7.0 258:121.0 259:43.0 272:29.0 278:3.0 279:3.0 281:1.0 305:18.0 308:15.0 315:5.0 322:6.0 326:13.0 327:3.0 330:1.0 346:1.0 359:2.0 367:1.0 401:4.0 467:7.0 YZXBAPSDXZZRGB-DOFZRALJSA-N arachidic acid 856421 117 10467 C06425 291 85:167.0 89:444.0 90:10.0 92:58.0 93:400.0 94:80.0 95:656.0 98:494.0 99:384.0 100:46.0 102:86.0 105:51.0 107:116.0 110:60.0 111:101.0 113:12.0 115:21.0 116:933.0 117:16860.0 118:1459.0 119:650.0 120:71.0 125:117.0 128:67.0 129:7682.0 130:803.0 132:6486.0 133:1341.0 134:343.0 135:92.0 137:72.0 138:29.0 140:58.0 141:48.0 143:611.0 144:144.0 145:3932.0 146:417.0 157:65.0 159:172.0 160:80.0 161:46.0 164:44.0 168:34.0 171:218.0 172:32.0 174:54.0 185:81.0 199:101.0 201:667.0 202:5.0 208:42.0 213:60.0 217:11.0 225:24.0 227:130.0 229:24.0 243:65.0 246:23.0 262:12.0 269:7.0 272:45.0 278:21.0 280:15.0 285:59.0 297:34.0 312:18.0 317:15.0 325:29.0 326:62.0 336:17.0 341:67.0 369:769.0 370:279.0 371:22.0 VKOBVWXKNCXXDE-UHFFFAOYSA-N aminomalonate 455754 218 100714 C00872 413 86:2942.0 88:141.0 89:112.0 91:83.0 95:21.0 96:52.0 99:117.0 100:1404.0 101:500.0 102:258.0 103:262.0 105:161.0 113:119.0 114:63.0 115:110.0 116:295.0 117:454.0 119:188.0 120:63.0 121:40.0 122:45.0 131:1530.0 132:103.0 133:2100.0 134:376.0 143:19.0 144:92.0 147:5888.0 148:433.0 149:305.0 152:37.0 154:11.0 158:171.0 160:45.0 161:81.0 164:29.0 167:17.0 173:76.0 174:1023.0 175:272.0 176:72.0 178:67.0 184:42.0 188:48.0 204:78.0 205:64.0 211:13.0 213:29.0 218:2826.0 219:556.0 220:208.0 221:31.0 224:31.0 229:15.0 231:22.0 237:16.0 240:7.0 248:256.0 249:114.0 250:61.0 256:21.0 257:46.0 259:31.0 260:6.0 261:16.0 263:24.0 265:54.0 266:30.0 268:16.0 270:38.0 275:9.0 276:83.0 277:42.0 283:37.0 288:12.0 290:10.0 291:27.0 292:411.0 293:171.0 294:35.0 298:33.0 305:24.0 307:55.0 320:685.0 321:241.0 324:12.0 325:14.0 326:17.0 328:29.0 331:20.0 335:38.0 345:15.0 350:18.0 354:21.0 365:13.0 366:45.0 368:34.0 373:17.0 382:11.0 390:43.0 398:28.0 415:20.0 422:14.0 431:12.0 432:28.0 441:23.0 446:19.0 448:13.0 453:13.0 465:17.0 467:30.0 472:13.0 477:58.0 JINBYESILADKFW-UHFFFAOYSA-N alpha-D-galactose 649148 204 206 C00738 3084 85:252.0 86:93.0 87:225.0 88:162.0 89:996.0 90:130.0 94:51.0 96:33.0 99:335.0 100:83.0 101:1523.0 102:307.0 103:3352.0 104:158.0 105:130.0 106:52.0 109:158.0 111:257.0 113:299.0 114:76.0 115:254.0 116:625.0 117:2860.0 118:180.0 119:468.0 126:33.0 127:169.0 129:3793.0 130:458.0 131:1482.0 132:279.0 133:3089.0 134:404.0 135:274.0 138:33.0 139:50.0 140:21.0 141:77.0 142:35.0 143:788.0 145:69.0 146:55.0 147:10989.0 148:1510.0 149:1160.0 150:27.0 153:79.0 154:28.0 155:178.0 157:526.0 158:77.0 159:141.0 161:108.0 163:164.0 169:412.0 170:87.0 171:94.0 173:67.0 175:150.0 177:191.0 181:34.0 183:58.0 185:59.0 188:24.0 189:1827.0 190:472.0 191:8555.0 192:1385.0 193:665.0 194:26.0 195:44.0 203:567.0 204:19782.0 205:3532.0 206:1417.0 207:304.0 208:95.0 215:67.0 217:3286.0 218:742.0 219:305.0 221:237.0 222:46.0 225:23.0 229:127.0 231:351.0 233:96.0 238:23.0 242:24.0 243:293.0 262:15.0 265:82.0 291:172.0 305:197.0 306:44.0 319:312.0 347:40.0 351:19.0 361:19.0 380:15.0 390:12.0 395:20.0 396:23.0 399:15.0 401:26.0 404:25.0 411:22.0 415:33.0 420:20.0 429:23.0 432:14.0 434:33.0 435:78.0 437:17.0 442:23.0 448:23.0 449:27.0 452:33.0 466:20.0 491:25.0 496:28.0 WQZGKKKJIJFFOK-UHFFFAOYSA-N alpha-aminoadipic acid 574115 260 92136 C00956 88142 85:1562.0 86:5.0 87:198.0 97:77.0 98:490.0 99:503.0 100:851.0 101:86.0 102:62.0 107:134.0 110:4.0 111:8.0 112:202.0 113:384.0 114:111.0 115:510.0 116:303.0 128:1242.0 129:1006.0 130:507.0 131:384.0 133:347.0 134:5.0 138:1.0 140:14.0 141:34.0 142:64.0 143:82.0 144:51.0 145:17.0 149:134.0 152:1.0 154:172.0 155:99.0 156:201.0 164:35.0 165:2.0 167:1.0 169:4.0 170:196.0 171:23.0 172:97.0 173:152.0 174:64.0 179:6.0 182:53.0 183:10.0 184:93.0 186:36.0 188:53.0 189:9.0 190:31.0 191:2.0 196:3.0 198:19.0 202:2.0 203:93.0 204:19.0 205:23.0 207:51.0 215:16.0 216:28.0 217:1432.0 218:380.0 219:138.0 220:41.0 227:10.0 228:55.0 229:29.0 230:9.0 234:3.0 237:23.0 238:6.0 239:5.0 244:420.0 245:127.0 246:12.0 248:10.0 252:13.0 254:36.0 256:1.0 259:10.0 260:1372.0 261:345.0 262:133.0 264:22.0 266:4.0 272:75.0 273:35.0 274:13.0 279:23.0 284:28.0 286:5.0 288:40.0 289:6.0 290:1.0 291:15.0 292:17.0 298:24.0 299:6.0 302:15.0 308:6.0 309:18.0 310:6.0 316:28.0 318:2.0 319:7.0 322:1.0 323:4.0 324:21.0 326:58.0 330:4.0 334:13.0 335:20.0 336:10.0 337:25.0 345:3.0 350:14.0 353:15.0 355:13.0 356:3.0 362:49.0 363:13.0 364:25.0 372:9.0 373:4.0 375:5.0 377:10.0 378:24.0 382:10.0 390:15.0 393:6.0 400:23.0 402:4.0 403:11.0 405:19.0 409:12.0 411:2.0 412:8.0 414:2.0 417:13.0 422:20.0 423:6.0 424:1.0 427:5.0 430:6.0 437:19.0 441:3.0 446:4.0 452:19.0 454:6.0 458:6.0 460:13.0 463:4.0 464:11.0 466:5.0 467:2.0 468:8.0 469:8.0 470:4.0 471:5.0 474:10.0 475:5.0 482:2.0 484:17.0 486:30.0 487:17.0 490:4.0 491:19.0 492:1.0 494:2.0 495:6.0 497:9.0 OYIFNHCXNCRBQI-BYPYZUCNSA-N allantoic acid 723539 259 203 C00499 33396 85:931.0 86:1013.0 87:7234.0 88:654.0 89:2054.0 90:248.0 91:98.0 94:95.0 95:142.0 96:47.0 97:165.0 98:350.0 99:2261.0 100:9472.0 101:4215.0 102:1387.0 103:3977.0 104:351.0 105:449.0 106:56.0 109:108.0 110:221.0 111:282.0 112:276.0 113:1431.0 114:799.0 115:1382.0 116:3650.0 117:7368.0 118:901.0 119:366.0 122:34.0 123:97.0 125:50.0 126:90.0 127:333.0 128:446.0 129:6623.0 130:1981.0 131:2146.0 132:1641.0 133:2519.0 134:247.0 135:35.0 137:164.0 138:22.0 139:104.0 140:135.0 141:447.0 142:319.0 143:1187.0 144:559.0 145:184.0 146:285.0 147:11169.0 148:1893.0 149:1161.0 150:112.0 151:28.0 152:36.0 153:179.0 154:394.0 155:391.0 156:333.0 157:2287.0 158:1288.0 159:528.0 160:217.0 161:143.0 163:114.0 164:7.0 167:111.0 168:138.0 169:277.0 170:368.0 171:1786.0 172:903.0 173:3096.0 175:366.0 179:57.0 180:22.0 181:42.0 182:57.0 183:199.0 184:334.0 185:345.0 186:624.0 187:524.0 188:513.0 189:5826.0 190:1068.0 191:603.0 194:6.0 195:126.0 196:100.0 197:124.0 198:126.0 199:70.0 200:648.0 201:481.0 202:3435.0 203:653.0 204:733.0 205:3442.0 206:656.0 207:246.0 209:73.0 210:160.0 211:146.0 212:139.0 213:544.0 214:190.0 215:211.0 216:151.0 217:1291.0 218:273.0 219:75.0 221:318.0 222:32.0 223:141.0 224:1.0 225:60.0 227:200.0 228:212.0 229:542.0 230:233.0 231:749.0 232:188.0 233:7.0 237:73.0 238:168.0 239:27.0 240:19.0 241:101.0 242:254.0 243:1576.0 244:483.0 245:219.0 246:87.0 247:34.0 251:11.0 253:7.0 255:204.0 256:68.0 257:101.0 258:327.0 259:5736.0 260:1352.0 261:570.0 262:80.0 267:37.0 269:134.0 271:113.0 273:20.0 274:534.0 275:236.0 276:17.0 277:35.0 280:14.0 281:36.0 282:13.0 283:270.0 284:142.0 285:235.0 286:44.0 287:39.0 291:89.0 292:17.0 295:70.0 296:8.0 297:1.0 298:16.0 300:27.0 301:37.0 303:40.0 305:50.0 307:32.0 311:79.0 313:61.0 314:139.0 315:16.0 319:1779.0 320:551.0 321:153.0 322:52.0 323:3.0 325:2.0 327:113.0 328:49.0 329:35.0 331:25.0 332:70.0 333:370.0 334:92.0 335:55.0 339:11.0 345:76.0 357:40.0 358:28.0 359:717.0 360:192.0 361:44.0 362:16.0 373:15.0 374:475.0 375:165.0 376:22.0 385:60.0 400:225.0 401:158.0 402:25.0 403:10.0 415:2.0 416:1.0 417:20.0 420:3.0 429:12.0 473:16.0 NUCLJNSWZCHRKL-UHFFFAOYSA-N alanine-alanine 522546 116 5484352 C00993 84119 85:1571.0 86:1791.0 87:1892.0 88:597.0 89:299.0 95:10.0 97:488.0 98:97.0 99:267.0 100:3094.0 101:1284.0 102:1277.0 103:1716.0 104:302.0 105:510.0 108:53.0 110:263.0 112:207.0 113:220.0 114:776.0 115:651.0 116:37705.0 117:5721.0 118:3529.0 119:241.0 120:197.0 125:76.0 127:526.0 128:398.0 129:613.0 130:922.0 131:3033.0 132:917.0 133:608.0 134:137.0 139:44.0 140:598.0 142:82.0 143:282.0 144:545.0 147:37556.0 148:6466.0 149:2720.0 150:94.0 154:137.0 155:55.0 156:1452.0 157:2155.0 158:2298.0 159:4.0 169:107.0 170:24.0 171:173.0 173:53.0 174:604.0 182:2.0 186:654.0 187:115.0 188:87.0 199:92.0 200:16.0 204:38.0 211:327.0 212:6.0 216:18.0 220:40.0 227:91.0 239:123.0 245:119.0 256:20.0 259:15.0 260:35.0 267:1.0 283:20.0 289:93.0 291:5.0 299:4.0 300:1.0 301:1.0 302:1.0 303:1.0 329:1.0 345:1.0 376:7.0 435:20.0 DEFJQIDDEAULHB-IMJSIDKUSA-N alanine 244189 116 5950 C00041 2 85:3158.0 86:13644.0 87:4068.0 88:3439.0 89:983.0 90:196.0 91:253.0 93:372.0 94:6680.0 95:665.0 97:207.0 98:1020.0 99:805.0 100:24444.0 101:7141.0 102:7827.0 103:18348.0 104:1762.0 105:2019.0 107:860.0 110:602.0 112:751.0 113:917.0 114:4190.0 115:4871.0 116:395401.0 117:48488.0 118:16494.0 119:2692.0 120:172.0 127:1339.0 128:5915.0 129:862.0 130:2771.0 131:6829.0 132:2965.0 133:10359.0 134:1720.0 135:1132.0 136:81.0 142:62.0 143:39.0 144:1251.0 145:101.0 146:927.0 147:78930.0 148:12646.0 149:6222.0 150:478.0 151:105.0 158:147.0 160:155.0 161:51.0 167:26.0 172:139.0 174:823.0 175:285.0 176:139.0 178:14.0 188:186.0 190:14341.0 191:3102.0 192:1175.0 193:187.0 199:27.0 200:71.0 203:85.0 216:93.0 218:3500.0 219:651.0 220:269.0 223:21.0 229:19.0 230:13.0 232:73.0 233:81.0 234:29.0 242:26.0 261:24.0 271:29.0 277:32.0 282:19.0 288:15.0 301:22.0 303:30.0 304:32.0 308:16.0 318:26.0 319:31.0 328:24.0 334:37.0 338:19.0 340:31.0 342:29.0 343:17.0 355:18.0 359:33.0 360:27.0 366:25.0 367:47.0 370:28.0 373:46.0 376:15.0 386:28.0 387:21.0 388:33.0 391:42.0 396:20.0 398:12.0 399:25.0 404:33.0 410:40.0 413:31.0 415:13.0 416:30.0 418:30.0 420:30.0 422:42.0 423:18.0 425:19.0 427:22.0 432:36.0 434:48.0 446:16.0 447:34.0 449:29.0 451:15.0 461:22.0 463:16.0 464:21.0 471:24.0 495:27.0 498:30.0 QNAYBMKLOCPYGJ-REOHCLBHSA-N adenosine-5-monophosphate 1041375 315 6083 C00020 26719 85:696.0 86:186.0 91:22.0 93:9.0 94:366.0 95:1191.0 97:483.0 98:151.0 99:737.0 101:1386.0 102:66.0 106:322.0 107:85.0 108:1903.0 109:373.0 111:385.0 112:345.0 113:986.0 114:85.0 115:885.0 116:368.0 119:38.0 120:49.0 121:622.0 123:185.0 125:488.0 126:42.0 127:526.0 129:4373.0 130:530.0 131:161.0 133:3619.0 134:404.0 135:4104.0 136:4066.0 137:529.0 138:164.0 139:179.0 140:1369.0 141:702.0 142:982.0 143:863.0 144:59.0 147:6219.0 148:1405.0 149:984.0 150:423.0 151:558.0 153:642.0 154:101.0 158:50.0 159:48.0 160:193.0 162:39.0 164:1615.0 165:562.0 167:201.0 168:62.0 169:24170.0 170:3114.0 171:2369.0 172:212.0 173:249.0 174:161.0 176:179.0 177:183.0 178:96.0 179:106.0 180:123.0 181:756.0 182:138.0 183:428.0 184:305.0 185:60.0 186:385.0 188:36.0 189:61.0 191:123.0 192:936.0 193:490.0 194:161.0 195:814.0 196:176.0 197:404.0 198:73.0 200:31.0 201:130.0 202:55.0 204:533.0 205:258.0 206:806.0 207:367.0 208:1403.0 209:309.0 210:101.0 211:4426.0 212:586.0 213:479.0 214:410.0 215:828.0 216:206.0 217:1332.0 218:335.0 219:94.0 220:95.0 221:2.0 223:17.0 224:7.0 225:877.0 226:100.0 227:975.0 228:46.0 229:90.0 230:5539.0 231:1669.0 232:687.0 233:140.0 234:725.0 235:122.0 236:193.0 237:58.0 238:80.0 240:131.0 241:82.0 242:44.0 243:3154.0 244:706.0 245:312.0 246:17.0 248:266.0 249:54.0 250:755.0 251:136.0 252:80.0 253:374.0 254:125.0 255:77.0 257:111.0 258:2969.0 259:780.0 260:425.0 261:126.0 262:339.0 263:222.0 264:164.0 265:1068.0 266:278.0 267:62.0 268:122.0 269:119.0 270:43.0 271:165.0 272:8.0 275:128.0 276:55.0 277:37.0 278:4.0 279:73.0 281:207.0 282:18.0 283:142.0 284:44.0 285:306.0 286:52.0 287:48.0 288:76.0 290:64.0 291:63.0 292:11.0 294:35.0 295:12.0 297:26.0 298:112.0 299:3521.0 300:1044.0 301:492.0 302:241.0 303:209.0 304:530.0 305:182.0 306:307.0 307:65.0 308:48.0 309:45.0 310:156.0 311:180.0 312:158.0 313:117.0 314:296.0 315:9442.0 316:2613.0 317:1237.0 318:262.0 319:188.0 320:109.0 321:75.0 322:1.0 324:9.0 325:50.0 327:141.0 328:73.0 329:51.0 330:12.0 331:16.0 333:47.0 334:56.0 335:26.0 336:41.0 337:80.0 338:45.0 342:43.0 343:64.0 344:20.0 345:20.0 351:59.0 352:46.0 354:6.0 355:128.0 356:16.0 357:33.0 359:85.0 361:206.0 362:138.0 363:37.0 367:73.0 368:19.0 369:41.0 370:5.0 371:360.0 372:124.0 373:100.0 374:3.0 376:5.0 377:19.0 378:111.0 380:37.0 381:35.0 382:789.0 383:353.0 384:112.0 385:55.0 387:66.0 388:23.0 391:21.0 393:126.0 394:733.0 395:313.0 396:95.0 397:23.0 400:8.0 401:68.0 402:28.0 404:25.0 407:27.0 408:31.0 409:104.0 410:46.0 411:67.0 412:65.0 415:34.0 416:41.0 417:1.0 418:15.0 419:10.0 423:5.0 426:5.0 429:89.0 438:10.0 444:17.0 445:5.0 446:27.0 447:22.0 449:3.0 451:21.0 455:2.0 460:50.0 463:46.0 465:1.0 472:19.0 474:12.0 478:8.0 480:21.0 486:2.0 489:18.0 492:16.0 497:5.0 UDMBCSSLTHHNCD-KQYNXXCUSA-N adenosine 918039 236 60961 C00212 290 85:353.0 86:112.0 89:208.0 95:41.0 98:54.0 99:460.0 100:35.0 101:439.0 102:88.0 103:2553.0 104:236.0 105:110.0 109:159.0 111:217.0 113:236.0 115:473.0 116:284.0 117:469.0 119:106.0 120:28.0 126:71.0 129:719.0 130:43.0 131:300.0 132:124.0 133:869.0 134:103.0 135:182.0 136:60.0 137:23.0 138:121.0 139:38.0 142:46.0 143:329.0 144:32.0 145:58.0 147:1456.0 148:317.0 149:320.0 151:23.0 153:75.0 155:49.0 157:111.0 158:65.0 159:46.0 161:36.0 163:32.0 164:65.0 165:357.0 166:35.0 167:26.0 169:461.0 170:40.0 172:18.0 176:112.0 181:43.0 189:137.0 191:65.0 192:1613.0 193:207.0 204:44.0 206:352.0 207:149.0 208:920.0 209:168.0 210:27.0 217:1389.0 218:314.0 219:95.0 220:42.0 229:41.0 230:3166.0 231:750.0 232:335.0 236:3623.0 237:456.0 238:57.0 243:536.0 244:93.0 245:1467.0 246:353.0 247:72.0 248:32.0 258:110.0 259:221.0 260:57.0 264:155.0 265:52.0 278:42.0 279:85.0 280:312.0 281:57.0 293:25.0 294:12.0 296:16.0 306:174.0 320:51.0 321:27.0 322:106.0 324:30.0 334:84.0 346:24.0 348:71.0 OIRDTQYFTABQOQ-KQYNXXCUSA-N adenine 646701 264 16805 85:54.0 86:321.0 89:1488.0 90:133.0 93:347.0 98:87.0 99:756.0 100:1997.0 101:198.0 102:25.0 103:6633.0 104:1287.0 105:1860.0 109:62.0 110:219.0 111:200.0 113:321.0 114:523.0 116:1348.0 117:506.0 121:161.0 122:80.0 123:239.0 128:119.0 129:1675.0 130:525.0 131:379.0 133:1394.0 137:80.0 138:66.0 139:31.0 141:189.0 142:302.0 146:278.0 147:8308.0 149:2849.0 150:76.0 152:58.0 155:355.0 157:2692.0 158:537.0 160:10501.0 161:1722.0 162:330.0 163:474.0 164:149.0 165:406.0 167:187.0 168:172.0 169:444.0 170:63.0 171:74.0 172:1038.0 173:172.0 176:282.0 180:121.0 182:111.0 183:71.0 184:1.0 186:179.0 187:151.0 188:246.0 189:1140.0 190:280.0 191:1102.0 192:956.0 193:19.0 201:229.0 202:188.0 204:3450.0 205:9674.0 206:2014.0 207:311.0 209:151.0 214:64.0 216:173.0 223:107.0 227:49.0 229:1621.0 232:27.0 234:387.0 236:27.0 238:24.0 239:21.0 241:3.0 242:5.0 243:646.0 245:13.0 247:136.0 250:27.0 252:10.0 255:20.0 259:11.0 260:19.0 262:53.0 263:77.0 264:5424.0 265:1131.0 266:455.0 267:160.0 269:60.0 271:293.0 273:4.0 275:34.0 276:91.0 277:70.0 278:144.0 279:815.0 280:257.0 281:115.0 282:2.0 285:3.0 286:25.0 288:5.0 291:164.0 292:192.0 294:9.0 299:3.0 300:112.0 301:2.0 304:22.0 305:18.0 306:67.0 307:1059.0 308:382.0 309:186.0 310:1.0 311:7.0 312:2.0 316:9.0 317:2.0 318:237.0 319:14938.0 320:4022.0 321:1397.0 322:308.0 323:9.0 327:4.0 330:71.0 331:66.0 333:34.0 334:12.0 335:4.0 337:4.0 338:3.0 339:3.0 340:1.0 341:41.0 342:47.0 343:24.0 345:32.0 352:2.0 353:1.0 355:75.0 356:1.0 357:2.0 359:11.0 361:886.0 362:390.0 363:122.0 364:106.0 365:256.0 366:64.0 368:3.0 370:2.0 371:16.0 372:1.0 373:2.0 374:76.0 376:40.0 377:9.0 378:11.0 380:6.0 381:9.0 382:5.0 384:24.0 388:2.0 389:3.0 390:12.0 391:2.0 393:1.0 394:144.0 395:3.0 396:2.0 399:1.0 401:30.0 404:1.0 405:4.0 414:13.0 415:12.0 421:4.0 422:5.0 423:8.0 424:3.0 430:69.0 431:77.0 432:3.0 433:45.0 437:4.0 440:1.0 445:17.0 446:33.0 448:4.0 449:17.0 463:6.0 464:21.0 465:17.0 466:2.0 467:45.0 475:10.0 478:1.0 480:4.0 483:1.0 484:1.0 489:6.0 5'-deoxy-5'-methylthioadenosine 967036 236 439176 C00170 21821 85:99.0 86:132.0 94:26.0 96:62.0 99:123.0 100:70.0 101:24.0 105:120.0 111:44.0 112:105.0 113:82.0 114:27.0 115:34.0 121:46.0 122:14.0 123:36.0 126:141.0 129:197.0 130:26.0 134:23.0 137:43.0 138:17.0 141:16.0 142:14.0 143:9.0 145:27.0 147:46.0 149:28.0 151:2.0 155:2.0 157:5.0 162:54.0 163:36.0 164:9.0 165:196.0 167:14.0 169:374.0 170:80.0 171:39.0 173:30.0 175:661.0 176:140.0 177:69.0 179:27.0 185:14.0 188:879.0 189:163.0 190:69.0 191:115.0 192:416.0 193:4.0 195:38.0 203:29.0 204:24.0 206:71.0 207:218.0 208:208.0 209:62.0 210:7.0 211:34.0 217:27.0 218:6.0 223:42.0 227:14.0 230:20.0 234:8.0 236:1235.0 237:221.0 238:8.0 241:12.0 245:58.0 246:10.0 249:71.0 251:23.0 254:19.0 257:6.0 266:12.0 274:15.0 277:2.0 278:6.0 281:58.0 283:29.0 288:12.0 291:3.0 292:1.0 295:10.0 298:11.0 299:10.0 321:10.0 327:34.0 328:31.0 341:25.0 342:1.0 346:2.0 351:5.0 360:1.0 363:17.0 365:3.0 373:10.0 375:7.0 376:2.0 389:9.0 401:3.0 406:26.0 414:16.0 416:1.0 427:14.0 429:6.0 430:3.0 439:12.0 447:19.0 451:18.0 452:7.0 454:9.0 455:10.0 457:13.0 475:8.0 487:1.0 488:6.0 491:13.0 492:8.0 493:5.0 494:28.0 498:10.0 500:28.0 WUUGFSXJNOTRMR-IOSLPCCCSA-N 3-phosphoglycerate 610734 227 724 C00597 1667 85:3431.0 86:914.0 87:3880.0 88:915.0 89:5026.0 90:691.0 91:1326.0 92:1132.0 93:2666.0 94:226.0 95:1037.0 96:384.0 97:379.0 98:1535.0 99:3192.0 100:1292.0 101:64790.0 102:7687.0 103:9445.0 104:1320.0 105:3744.0 106:1380.0 107:1485.0 108:512.0 109:573.0 110:30.0 111:263.0 112:119.0 113:943.0 114:479.0 115:8290.0 116:19606.0 117:11090.0 118:1967.0 119:6002.0 120:1081.0 121:3497.0 122:403.0 123:1251.0 124:178.0 125:236.0 126:73.0 127:41.0 128:291.0 129:3967.0 130:558.0 131:12951.0 132:2494.0 133:54262.0 134:7576.0 135:16069.0 136:1794.0 137:5544.0 138:687.0 139:701.0 140:123.0 141:230.0 142:538.0 143:24022.0 144:3549.0 145:3505.0 146:471.0 147:146921.0 148:23210.0 149:14851.0 150:1545.0 151:5411.0 152:651.0 153:1612.0 154:389.0 155:421.0 156:516.0 157:411.0 158:116.0 159:668.0 160:122.0 161:1066.0 162:176.0 163:1771.0 164:307.0 165:1867.0 166:382.0 167:1721.0 168:341.0 169:377.0 170:476.0 171:370.0 172:134.0 173:407.0 174:160.0 175:943.0 176:281.0 177:1666.0 178:406.0 179:2193.0 180:473.0 181:8252.0 182:1278.0 183:3628.0 184:506.0 185:509.0 186:32.0 187:153.0 188:122.0 189:11544.0 190:2388.0 191:9366.0 192:2062.0 193:10222.0 194:1993.0 195:9106.0 196:1768.0 197:3451.0 198:897.0 199:566.0 200:160.0 201:400.0 202:122.0 203:462.0 204:567.0 205:2240.0 206:516.0 207:18348.0 208:3898.0 209:3507.0 210:1170.0 211:73744.0 212:11992.0 213:6866.0 214:1244.0 215:978.0 216:520.0 217:39956.0 218:7967.0 219:4240.0 220:780.0 221:1394.0 222:480.0 223:553.0 224:262.0 225:12456.0 226:2994.0 227:68254.0 228:11058.0 229:5812.0 230:759.0 231:1114.0 232:298.0 233:818.0 234:286.0 235:21.0 236:38.0 237:261.0 238:63.0 239:247.0 240:126.0 241:907.0 242:396.0 243:2965.0 244:665.0 245:163.0 246:29.0 247:29.0 249:118.0 250:7.0 251:144.0 252:72.0 253:3314.0 254:757.0 255:1966.0 256:515.0 257:332.0 258:140.0 259:4.0 260:44.0 261:16.0 263:53.0 264:1.0 265:79.0 266:2.0 267:665.0 268:540.0 269:2615.0 270:671.0 271:750.0 272:145.0 273:80.0 274:39.0 275:3.0 276:43.0 277:6.0 278:7.0 279:22.0 280:32.0 281:92.0 282:32.0 283:2780.0 284:913.0 285:7450.0 286:1867.0 287:1127.0 288:187.0 289:144.0 290:52.0 291:30.0 292:96.0 293:36.0 294:47.0 295:223.0 296:88.0 297:221.0 298:1928.0 299:85234.0 300:22753.0 301:12522.0 302:2472.0 303:698.0 304:113.0 305:166.0 306:102.0 307:244.0 308:129.0 309:164.0 310:92.0 311:215.0 312:146.0 313:1205.0 314:1002.0 315:28977.0 316:7722.0 317:5227.0 318:1037.0 319:461.0 320:92.0 321:88.0 322:21.0 323:39.0 324:13.0 325:35.0 327:679.0 328:1170.0 329:511.0 330:209.0 331:49.0 332:39.0 333:47.0 334:45.0 335:17.0 336:42.0 337:40.0 338:4.0 339:6.0 340:111.0 341:7475.0 342:2619.0 343:1349.0 344:347.0 345:92.0 346:45.0 347:57.0 348:55.0 349:92.0 350:77.0 351:112.0 352:53.0 353:79.0 354:16.0 355:159.0 356:1163.0 357:45421.0 358:13394.0 359:6958.0 360:1429.0 361:514.0 362:38.0 363:70.0 364:35.0 365:33.0 366:24.0 368:26.0 369:1531.0 370:419.0 371:772.0 372:310.0 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468:48.0 473:41.0 477:43.0 479:33.0 484:35.0 487:40.0 495:67.0 498:35.0 QHZLMUACJMDIAE-UHFFFAOYSA-N 1-kestose 1123027 361 440080 C03661 14692 85:82.0 86:7.0 87:73.0 88:49.0 89:205.0 90:6.0 91:36.0 92:11.0 93:9.0 94:6.0 95:27.0 96:65.0 97:71.0 98:15.0 99:87.0 100:11.0 101:252.0 102:170.0 103:4097.0 104:359.0 105:175.0 106:23.0 107:40.0 108:5.0 109:193.0 110:14.0 111:55.0 112:15.0 113:139.0 114:34.0 115:149.0 116:95.0 117:736.0 118:77.0 119:85.0 120:6.0 121:16.0 122:12.0 123:22.0 124:13.0 125:21.0 126:24.0 127:99.0 128:17.0 129:2764.0 130:381.0 131:365.0 132:52.0 133:541.0 134:76.0 135:54.0 136:32.0 137:16.0 138:9.0 139:63.0 140:34.0 141:109.0 142:173.0 143:462.0 144:72.0 145:132.0 146:24.0 147:2852.0 148:504.0 149:388.0 150:36.0 151:40.0 152:3.0 153:63.0 154:83.0 155:297.0 156:64.0 157:432.0 158:64.0 159:63.0 160:6.0 161:58.0 162:20.0 163:52.0 164:8.0 165:15.0 166:5.0 167:32.0 168:5.0 169:2199.0 170:318.0 171:175.0 172:28.0 173:137.0 174:31.0 175:76.0 176:13.0 177:47.0 178:15.0 179:11.0 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397:14.0 398:13.0 399:25.0 401:24.0 405:16.0 407:26.0 413:14.0 418:21.0 420:21.0 426:13.0 427:16.0 434:12.0 435:12.0 438:59.0 441:26.0 442:17.0 444:24.0 450:28.0 451:27.0 452:86.0 453:46.0 454:54.0 455:21.0 458:17.0 460:30.0 466:24.0 468:29.0 470:18.0 474:20.0 478:23.0 485:27.0 494:21.0 MPCAJMNYNOGXPB-SLPGGIOYSA-N 2,5-dihydroxypyrazine NIST 397526 241 23368901 2254 85:168.0 86:172.0 87:115.0 93:14.0 97:710.0 98:27.0 100:66.0 108:4.0 109:15.0 111:179.0 113:419.0 114:172.0 115:562.0 127:101.0 128:126.0 129:169.0 130:13.0 140:38.0 144:10.0 145:499.0 146:11.0 167:155.0 168:17.0 172:5.0 174:1.0 177:4.0 182:157.0 183:31.0 197:1.0 211:11.0 213:6.0 215:3.0 241:1811.0 242:397.0 243:132.0 255:138.0 256:387.0 257:73.0 258:12.0 302:5.0 311:2.0 328:1.0 337:1.0 395:8.0 406:4.0 455:3.0 465:4.0 USHRADXTTYICIJ-UHFFFAOYSA-N METABOLITES_END #END