#METABOLOMICS WORKBENCH Havefars_20240906_033017 DATATRACK_ID:5175 STUDY_ID:ST003622 ANALYSIS_ID:AN005951 PROJECT_ID:PR002238 VERSION 1 CREATED_ON December 12, 2024, 9:21 am #PROJECT PR:PROJECT_TITLE A multi-omic census reveals obesity-associated microRNA miR-let-7 as novel PR:PROJECT_TITLE instigator of adipose mitochondrial dysfunction and of intergenerational PR:PROJECT_TITLE metabolic decline. PR:PROJECT_SUMMARY We here describe that obesity and weight loss in male mice causes reversible PR:PROJECT_SUMMARY abnormalities in glucose and lipid metabolism, serum metabolomes, and white PR:PROJECT_SUMMARY adipose tissue alongside reversible reductions in activity of genes controlling PR:PROJECT_SUMMARY mitochondrial energy dissipation. When mating obese male mice with lean females, PR:PROJECT_SUMMARY we observed concordant reductions in mitochondrial gene expression and PR:PROJECT_SUMMARY translation in offspring that resemble those observed in the paternal (F0) PR:PROJECT_SUMMARY generation. When mapping miRNA responses across somatic and gametic cell types PR:PROJECT_SUMMARY and generations, we found that obesity and weight loss reversible affected miRNA PR:PROJECT_SUMMARY abundance, and observed miR-let7 isoforms induced in obese adipose tissues of F0 PR:PROJECT_SUMMARY and offspring (F1) generations, as well as in sperm of obese F0 mice. PR:PROJECT_SUMMARY Mechanistically, when overexpressing miR-let-7 in adipocytes, we found it to PR:PROJECT_SUMMARY silence DICER1, a cellular rheostat required for adipose tissue adaptation in PR:PROJECT_SUMMARY obesity as evidenced by functional deficiency in mitochondrial functioon PR:PROJECT_SUMMARY following DICER1 loss. Delivery of miR-let-7 into oocytes elicited glucose PR:PROJECT_SUMMARY intolerance and impairments in adipose mitochondrial gene expression in mice PR:PROJECT_SUMMARY sired from miRNA-injected embryos, phenocopying aspects of paternal obesity. PR:PROJECT_SUMMARY When performing single-cell RNA-Seq of embryos, we found that miR-let7 impaired PR:PROJECT_SUMMARY mitochondrial gene expression, suggesting altered energy metabolism following PR:PROJECT_SUMMARY sperm-mediated changes in zygotic miRNAs. When studying miRNA alterations in PR:PROJECT_SUMMARY human semen, we lifestyle-induced weight loss to downregulate MIR-LET-7 in human PR:PROJECT_SUMMARY subjects, suggesting similar roles for human MIR-LET-7 in gametic epigenomes and PR:PROJECT_SUMMARY embryogenesis. PR:INSTITUTE University of Southern Denmark PR:DEPARTMENT Department of Biochemistry and Molecular Biology PR:LAST_NAME Kornfeld PR:FIRST_NAME Jan-Wilhelm PR:ADDRESS University of Southern Denmark (SDU), Campusvej 55, 5230 Odense M, Denmark PR:EMAIL janwilhelmkornfeld@bmb.sdu.dk PR:PHONE +4565503904 #STUDY ST:STUDY_TITLE A multi-omic census reveals obesity-associated microRNA miR-let-7 as novel ST:STUDY_TITLE instigator of adipose mitochondrial dysfunction and of intergenerational ST:STUDY_TITLE metabolic decline. ST:STUDY_SUMMARY We here describe that obesity and weight loss in male mice causes reversible ST:STUDY_SUMMARY abnormalities in glucose and lipid metabolism, serum metabolomes, and white ST:STUDY_SUMMARY adipose tissue alongside reversible reductions in activity of genes controlling ST:STUDY_SUMMARY mitochondrial energy dissipation. When mating obese male mice with lean females, ST:STUDY_SUMMARY we observed concordant reductions in mitochondrial gene expression and ST:STUDY_SUMMARY translation in offspring that resemble those observed in the paternal (F0) ST:STUDY_SUMMARY generation. When mapping miRNA responses across somatic and gametic cell types ST:STUDY_SUMMARY and generations, we found that obesity and weight loss reversible affected miRNA ST:STUDY_SUMMARY abundance, and observed miR-let7 isoforms induced in obese adipose tissues of F0 ST:STUDY_SUMMARY and offspring (F1) generations, as well as in sperm of obese F0 mice. ST:STUDY_SUMMARY Mechanistically, when overexpressing miR-let-7 in adipocytes, we found it to ST:STUDY_SUMMARY silence DICER1, a cellular rheostat required for adipose tissue adaptation in ST:STUDY_SUMMARY obesity as evidenced by functional deficiency in mitochondrial functioon ST:STUDY_SUMMARY following DICER1 loss. Delivery of miR-let-7 into oocytes elicited glucose ST:STUDY_SUMMARY intolerance and impairments in adipose mitochondrial gene expression in mice ST:STUDY_SUMMARY sired from miRNA-injected embryos, phenocopying aspects of paternal obesity. ST:STUDY_SUMMARY When performing single-cell RNA-Seq of embryos, we found that miR-let7 impaired ST:STUDY_SUMMARY mitochondrial gene expression, suggesting altered energy metabolism following ST:STUDY_SUMMARY sperm-mediated changes in zygotic miRNAs. When studying miRNA alterations in ST:STUDY_SUMMARY human semen, we lifestyle-induced weight loss to downregulate MIR-LET-7 in human ST:STUDY_SUMMARY subjects, suggesting similar roles for human MIR-LET-7 in gametic epigenomes and ST:STUDY_SUMMARY embryogenesis. ST:INSTITUTE University of Southern Denmark ST:LAST_NAME Kornfeld ST:FIRST_NAME Jan-Wilhelm ST:ADDRESS University of Southern Denmark (SDU), Campusvej 55, 5230 Odense M, Denmark ST:EMAIL janwilhelmkornfeld@bmb.sdu.dk ST:PHONE +4565503904 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS Blank01 IEI_Blank01 Sample source:Blank | Diet:- RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_Blank01.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_Blank01.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_Blank01.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_Blank01.mzML SUBJECT_SAMPLE_FACTORS Blank02 IEI_Blank02 Sample source:Blank | Diet:- RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_Blank02.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_Blank02.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_Blank02.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_Blank02.mzML SUBJECT_SAMPLE_FACTORS Blank03 IEI_Blank03 Sample source:Blank | Diet:- RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_Blank03.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_Blank03.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_Blank03.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_Blank03.mzML SUBJECT_SAMPLE_FACTORS HFD01 IEI_HFD01 Sample source:Serum | Diet:HFD RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_HFD01.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_HFD01.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_HFD01.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_HFD01.mzML SUBJECT_SAMPLE_FACTORS HFD02 IEI_HFD02 Sample source:Serum | Diet:HFD RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_HFD02.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_HFD02.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_HFD02.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_HFD02.mzML SUBJECT_SAMPLE_FACTORS HFD03 IEI_HFD03 Sample source:Serum | Diet:HFD RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_HFD03.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_HFD03.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_HFD03.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_HFD03.mzML SUBJECT_SAMPLE_FACTORS HFD04 IEI_HFD04 Sample source:Serum | Diet:HFD RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_HFD04.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_HFD04.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_HFD04.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_HFD04.mzML SUBJECT_SAMPLE_FACTORS HFD05 IEI_HFD05 Sample source:Serum | Diet:HFD RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_HFD05.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_HFD05.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_HFD05.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_HFD05.mzML SUBJECT_SAMPLE_FACTORS HFD06 IEI_HFD06 Sample source:Serum | Diet:HFD RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_HFD06.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_HFD06.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_HFD06.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_HFD06.mzML SUBJECT_SAMPLE_FACTORS LFD01 IEI_LFD01 Sample source:Serum | Diet:LFD RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_LFD01.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_LFD01.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_LFD01.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_LFD01.mzML SUBJECT_SAMPLE_FACTORS LFD02 IEI_LFD02 Sample source:Serum | Diet:LFD RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_LFD02.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_LFD02.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_LFD02.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_LFD02.mzML SUBJECT_SAMPLE_FACTORS LFD03 IEI_LFD03 Sample source:Serum | Diet:LFD RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_LFD03.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_LFD03.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_LFD03.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_LFD03.mzML SUBJECT_SAMPLE_FACTORS LFD04 IEI_LFD04 Sample source:Serum | Diet:LFD RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_LFD04.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_LFD04.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_LFD04.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_LFD04.mzML SUBJECT_SAMPLE_FACTORS LFD05 IEI_LFD05 Sample source:Serum | Diet:LFD RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_LFD05.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_LFD05.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_LFD05.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_LFD05.mzML SUBJECT_SAMPLE_FACTORS LFD06 IEI_LFD06 Sample source:Serum | Diet:LFD RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_LFD06.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_LFD06.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_LFD06.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_LFD06.mzML SUBJECT_SAMPLE_FACTORS QC01 IEI_QC01 Sample source:QC | Diet:- RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_QC01.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_QC01.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_QC01.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_QC01.mzML SUBJECT_SAMPLE_FACTORS QC02 IEI_QC02 Sample source:QC | Diet:- RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_QC02.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_QC02.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_QC02.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_QC02.mzML SUBJECT_SAMPLE_FACTORS QC03 IEI_QC03 Sample source:QC | Diet:- RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_QC03.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_QC03.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_QC03.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_QC03.mzML SUBJECT_SAMPLE_FACTORS QC04 IEI_QC04 Sample source:QC | Diet:- RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_QC04.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_QC04.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_QC04.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_QC04.mzML SUBJECT_SAMPLE_FACTORS QC05 IEI_QC05 Sample source:QC | Diet:- RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_QC05.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_QC05.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_QC05.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_QC05.mzML SUBJECT_SAMPLE_FACTORS QC06 IEI_QC06 Sample source:QC | Diet:- RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_QC06.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_QC06.mzML; RAW_FILE_NAME_METABOPOS=-; RAW_FILE_NAME_METABONEG=- SUBJECT_SAMPLE_FACTORS QC07 IEI_QC07 Sample source:QC | Diet:- RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_QC07.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_QC07.mzML; RAW_FILE_NAME_METABOPOS=-; RAW_FILE_NAME_METABONEG=- SUBJECT_SAMPLE_FACTORS QC08 IEI_QC08 Sample source:QC | Diet:- RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_QC08.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_QC08.mzML; RAW_FILE_NAME_METABOPOS=-; RAW_FILE_NAME_METABONEG=- SUBJECT_SAMPLE_FACTORS QC09 IEI_REV01 Sample source:Serum | Diet:REV RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_REV01.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_REV01.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_REV01.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_REV01.mzML SUBJECT_SAMPLE_FACTORS REV02 IEI_REV02 Sample source:Serum | Diet:REV RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_REV02.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_REV02.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_REV02.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_REV02.mzML SUBJECT_SAMPLE_FACTORS REV03 IEI_REV03 Sample source:Serum | Diet:REV RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_REV03.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_REV03.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_REV03.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_REV03.mzML SUBJECT_SAMPLE_FACTORS REV04 IEI_REV04 Sample source:Serum | Diet:REV RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_REV04.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_REV04.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_REV04.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_REV04.mzML SUBJECT_SAMPLE_FACTORS REV05 IEI_REV05 Sample source:Serum | Diet:REV RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_REV05.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_REV05.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_REV05.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_REV05.mzML SUBJECT_SAMPLE_FACTORS REV06 IEI_REV06 Sample source:Serum | Diet:REV RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_REV06.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_REV06.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_REV06.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_REV06.mzML SUBJECT_SAMPLE_FACTORS REV07 IEI_REV07 Sample source:Serum | Diet:REV RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_REV07.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_REV07.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_REV07.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_REV07.mzML SUBJECT_SAMPLE_FACTORS MSMS01 IEI_MSMS01 Sample source:Serum | Diet:- RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_MSMS01.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_MSMS01.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_MSMS01.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_MSMS01.mzML SUBJECT_SAMPLE_FACTORS MSMS02 IEI_MSMS02 Sample source:Serum | Diet:- RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_MSMS02.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_MSMS02.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_MSMS02.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_MSMS02.mzML SUBJECT_SAMPLE_FACTORS MSMS03 IEI_MSMS03 Sample source:Serum | Diet:- RAW_FILE_NAME_LIPIDPOS=IEI_lipid_pos_MSMS03.mzML; RAW_FILE_NAME_LIPIDNEG=IEI_lipid_neg_MSMS03.mzML; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_MSMS03.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_MSMS03.mzML SUBJECT_SAMPLE_FACTORS MSMS04 IEI_MSMS04 Sample source:Serum | Diet:- RAW_FILE_NAME_LIPIDPOS=-; RAW_FILE_NAME_LIPIDNEG=-; RAW_FILE_NAME_METABOPOS=IEI_metabo_pos_MSMS04.mzML; RAW_FILE_NAME_METABONEG=IEI_metabo_neg_MSMS04.mzML #COLLECTION CO:COLLECTION_SUMMARY For serum collection, Blood collected by the cardiac puncture was centrifuged at CO:COLLECTION_SUMMARY 2,000 g for 15 min CO:SAMPLE_TYPE Blood (serum) CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY All animal experiments were approved by the Ministry of Environment and TR:TREATMENT_SUMMARY Agriculture Denmark (Miljø- og Fødevarestyrelsen), the license no. TR:TREATMENT_SUMMARY 2018-15-0201-01544. All mice were housed under a 12-h light/ 12-h dark cycle in TR:TREATMENT_SUMMARY a temperature and humidity-controlled facility and had ad libitum access to TR:TREATMENT_SUMMARY diets and drinking water. 4-week-old C57BL/6J male mice (Janvier Labs) were fed TR:TREATMENT_SUMMARY with a chow diet (NIH-31, Zeigler Brothers Inc., 8% calories from fat) for 2 TR:TREATMENT_SUMMARY weeks of acclimatization and then were fed with either a low-fat diet (LFD, TR:TREATMENT_SUMMARY D12450J, 10% kcal from fat, Research Diet) or a high-fat diet (HFD, D12492, 60% TR:TREATMENT_SUMMARY kcal from fat, Research Diet) for 9 weeks. After 9 weeks of feeding, half of TR:TREATMENT_SUMMARY HFD-fed mice were randomly assigned to the diet regression group which was given TR:TREATMENT_SUMMARY LFD (REV) group. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 100 µL of serum was mixed with 1000 µL of a 2:1 chloroform/methanol solution SP:SAMPLEPREP_SUMMARY and 200 µL of water. Four blank samples, each containing 100 µL of water, were SP:SAMPLEPREP_SUMMARY processed in parallel. The mixtures were shaken at 1000 rpm for 30 minutes at SP:SAMPLEPREP_SUMMARY 4°C, followed by centrifugation at 16,000g for 10 minutes at 4°C to separate SP:SAMPLEPREP_SUMMARY the phases. The aqueous phase was re-extracted with 350 µL of an 86:14:1 SP:SAMPLEPREP_SUMMARY chloroform/methanol/water solution. The organic phase from this re-extraction SP:SAMPLEPREP_SUMMARY was combined with the corresponding organic phase from the initial extraction. SP:SAMPLEPREP_SUMMARY Aqueous fraction was dried using SpeedVac, while the organic phase was dried SP:SAMPLEPREP_SUMMARY under a stream of nitrogen. For subsequent analysis, the dried aqueous fractions SP:SAMPLEPREP_SUMMARY were reconstituted in 30 µL of 1% formic acid for metabolomics. The organic SP:SAMPLEPREP_SUMMARY phase was reconstituted in 30 µL of lipidomics solvent A (5:1:4 SP:SAMPLEPREP_SUMMARY isopropanol/methanol/water with 5 mM ammonium acetate and 0.1% acetic acid). A SP:SAMPLEPREP_SUMMARY pooled quality control (QC) sample was prepared for each analytical setup by SP:SAMPLEPREP_SUMMARY combining 5 µL from each sample, excluding blanks #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Metabolomics CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 1290 CH:COLUMN_NAME Agilent ZORBAX Eclipse Plus C18 (50 x 2.1mm,1.8um) CH:SOLVENT_A 100% water; 0.1% formic acid CH:SOLVENT_B 100% acetonitrile; 0.1% formic acid CH:FLOW_GRADIENT 3% B from 0 to 1.5 min, 3-40% B from 1.5 to 4.5 min, 40-95% B from 4.5 to 7.5 CH:FLOW_GRADIENT min, 95% B from 7.5 to 10.1 min, and 95-3% B from 10.1 to 10.5 min, followed by CH:FLOW_GRADIENT a 3.5-minute equilibration CH:FLOW_RATE 400 uL/min CH:COLUMN_TEMPERATURE 40 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6530 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Metabolomics: Data were acquired in MS-only mode, while MS/MS spectra were MS:MS_COMMENTS obtained exclusively from a pooled sample for annotation. Scan range: 50-1050 MS:MS_COMMENTS CID energy: 20V and 40V All data was converted. mzML format using ProteoWizard. MS:MS_COMMENTS Metabolomics data was processed in MzMine (v2.59) utilizing modules such as ADAP MS:MS_COMMENTS chromatogram builder and deconvolution. Compounds were annotated at Metabolomics MS:MS_COMMENTS Standards Initiative (MSI) levels 3 using the libraries of National Institute of MS:MS_COMMENTS Standards and Technology 2017 (NIST17) and MassBank of North America (MoNa). MS:MS_COMMENTS Features with signals less than 5 times those in blanks or missing in more than MS:MS_COMMENTS 20% of QC samples were removed and signals were QC corrected #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak intensity MS_METABOLITE_DATA_START Samples IEI_Blank01 IEI_Blank02 IEI_Blank03 IEI_HFD01 IEI_HFD02 IEI_HFD03 IEI_HFD04 IEI_HFD05 IEI_HFD06 IEI_LFD01 IEI_LFD02 IEI_LFD03 IEI_LFD04 IEI_LFD05 IEI_LFD06 IEI_QC01 IEI_QC02 IEI_QC03 IEI_QC04 IEI_QC05 IEI_REV01 IEI_REV02 IEI_REV03 IEI_REV04 IEI_REV05 IEI_REV06 IEI_REV07 Factors Sample source:Blank | Diet:- Sample source:Blank | Diet:- Sample source:Blank | Diet:- Sample source:Serum | Diet:HFD Sample source:Serum | Diet:HFD Sample source:Serum | Diet:HFD Sample source:Serum | Diet:HFD Sample source:Serum | Diet:HFD Sample source:Serum | Diet:HFD Sample source:Serum | Diet:LFD Sample source:Serum | Diet:LFD Sample source:Serum | Diet:LFD Sample source:Serum | Diet:LFD Sample source:Serum | Diet:LFD Sample source:Serum | Diet:LFD Sample source:QC | Diet:- Sample source:QC | Diet:- Sample source:QC | Diet:- Sample source:QC | Diet:- Sample source:QC | Diet:- Sample source:Serum | Diet:REV Sample source:Serum | Diet:REV Sample source:Serum | Diet:REV Sample source:Serum | Diet:REV Sample source:Serum | Diet:REV Sample source:Serum | Diet:REV Sample source:Serum | Diet:REV Urea 2609.455436 2613.423446 2691.639374 413721.4166 445645.3969 336924.9592 359981.6476 428811.9502 337286.6501 624719.8718 681016.5752 688962.5017 448275.0564 463664.1069 472646.0683 680401.1956 391160.8393 468127.3713 431099.351 441629.1164 343839.9388 417655.5991 410564.549 400633.8704 514356.2179 365990.529 396137.3451 Isobutyronitrile 48199.14522 48915.37716 44696.37981 31490.1536 19645.31648 26586.42646 15652.67946 13840.76558 17268.92417 11020.03002 12739.72156 17486.90671 13077.64639 16368.09484 26705.92793 26642.77099 15968.27044 18210.85913 16618.39235 17320.21412 14877.52393 15813.93727 13873.43543 16291.78258 15894.35321 16652.6862 14085.47433 3-Buten-1-amine 1180.149186 1140.776572 1342.049864 1038153.694 902813.4815 1010504.559 836098.9829 672814.0606 918755.5544 716283.2517 819487.5422 921109.7524 828686.1287 805306.7432 895587.9177 1298297.052 840828.3253 840074.7342 835862.8465 850614.8988 902968.7096 873984.6393 816987.5815 760021.4517 865069.4072 857602.2705 739304.5411 Glycine 0 0 0 13439.45839 26638.15224 14825.96411 14932.73767 26679.43619 22183.93043 58838.89463 48413.19284 49073.49025 69753.58982 36478.09064 14738.7353 39652.7956 31084.59473 31544.90339 33224.19512 31644.06373 35080.23492 25292.18621 42520.42627 8200.794509 55921.01557 21828.96677 26999.23332 Hydroxyurea 0 0 0 27754.53104 22943.53933 27695.38476 24571.80073 21968.13081 21551.62481 20491.63612 20356.90123 23830.78493 24537.58863 20473.80139 22665.95655 29097.3533 21879.10618 21401.2342 22693.38976 22217.56656 25094.99057 22385.01086 21546.30083 16982.33576 21759.1966 21487.04535 21575.95521 Butanoic acid 15139.56008 17635.64102 14818.99825 16041.61258 15838.30709 17009.44579 17194.8659 17087.15188 16277.57058 20376.78741 18148.46193 22616.68054 15875.17491 18247.97215 16649.14291 25737.31549 18860.33531 19220.07541 18852.1953 19637.29456 21009.34445 18865.01815 16222.24112 20924.76873 17379.42077 17246.8276 17251.52834 Orthophosphate 72029.46025 82354.81983 64232.3633 88538.48487 68657.06187 79811.82849 107353.6124 68849.29279 79431.85607 77083.0499 83830.17643 180177.913 72145.36568 70262.51931 87381.00494 86839.55634 81783.27608 83343.03063 79211.52593 78496.8408 91721.05917 84630.9051 75181.26063 111097.7146 65125.71569 48272.29479 64595.12422 N-Methyl-2-pyrrolidinone 1231210.362 1162274.77 1120797.152 655589.1061 741331.9274 760856.0103 738357.4002 748136.5066 739880.4696 749667.2473 757994.1922 763641.8586 692078.2924 684441.5951 770985.2291 970176.6006 760473.6492 756618.1729 759244.1893 756850.2326 714347.5894 743107.2259 781430.2552 782888.251 787618.5085 770944.6986 759442.8701 Succinic anhydride 321.2451745 290.0549576 155.0410495 58883.67583 60601.59571 51981.26723 91266.34501 68309.15951 65056.36471 74431.61136 86935.85055 56406.28723 93028.24275 63914.18457 63903.70034 68314.18387 56661.07953 118717.137 89591.97184 85847.7857 76414.09245 49981.46295 80703.54858 28332.9069 90456.04129 59008.88827 103135.466 Potassium nitrate 58922.98271 56057.46356 51780.45491 46847.87762 44359.38602 46514.38757 46563.90819 47190.23772 45217.89608 44709.23331 42849.08952 47707.66722 48877.50126 43652.27065 44404.62704 46931.87599 43010.59898 47684.11267 46582.96568 45191.99482 45373.48804 42838.94214 43498.52281 46471.23083 44833.79684 47932.23391 44262.73448 1-Aminocyclopropane-1-carboxylate 1062.139312 474.478429 501.311763 17193.53482 13812.42058 21136.60709 12338.68789 14765.86864 15514.56737 12655.64713 12932.19962 13252.84926 12024.45398 16239.83506 21363.57181 23964.8609 14017.45871 15252.65989 14040.26988 15762.80429 12548.04356 14404.94521 13987.27539 14959.8966 15115.15898 16682.07819 13201.83121 N-Formiminoglycine 0 0 0 71420.97037 63116.83768 73604.72981 64569.41886 53940.85907 59048.91505 52973.97324 57503.57824 62252.13643 60659.28263 54980.69704 59905.04869 75236.10026 57963.05087 59989.051 58101.31724 61505.6822 68604.00261 60196.15579 56629.90931 48528.59424 55548.47358 59186.41823 56197.73924 Benzonitrile 31615.18767 30516.44151 29532.31191 98711.32677 76629.41522 105041.0613 66468.15296 76159.38158 80808.05921 49140.60103 53766.84436 70726.01413 53656.12938 71641.69478 117046.9498 110640.5219 77051.1488 82369.71418 75858.20215 75364.93377 63529.8553 87764.05452 69501.80146 81269.376 77376.16092 87272.9356 71393.3817 Urea-1-carboxylate 975.010529 729.3170719 532.439211 50232.25801 2760.676812 2593.479018 2256.571753 3333.407273 2641.705274 8603.654102 3942.14582 10906.13043 5683.501787 122942.2293 19824.29242 17767.03784 14005.56977 14023.73624 13548.15059 14118.35436 2005.662303 5161.472142 6516.508414 1355.730997 8088.9846 782.0207867 2089.488614 Aromatic aldehyde 81.90221908 80.14250377 71.30325675 26623.41962 24011.5451 28256.76249 24863.48797 21955.38999 23100.78494 21041.37297 21960.73099 26143.28967 25918.60884 22701.67149 23713.5103 31343.53968 24286.43477 23893.51736 24743.3464 23147.55308 25797.1473 26349.50787 22878.2615 19726.32231 21248.58199 23428.86505 21306.69914 2-Furoate 145.8963209 151.5686759 253.9026672 41783.71365 41315.75697 38086.68969 40628.10281 35483.98313 34151.78764 33946.71477 29604.22171 43562.36275 31497.60354 40152.71358 35994.24427 52963.73949 38706.3783 41673.65205 36431.84383 34539.65451 43999.65016 37847.44259 38199.29284 35223.1147 34732.8392 38478.13483 37085.78438 5,6-Dihydrouracil 2139.226362 1960.202545 2285.564813 28905.55748 26771.74596 29676.71145 38927.06218 26276.08537 26190.54527 26556.21953 36436.02123 28072.00851 42446.42582 18260.71427 14108.1923 38457.48642 23975.2427 28358.68967 26100.72644 26046.48429 30144.86298 20468.15789 26361.88083 16187.33773 25138.35206 20977.51887 20700.20367 N,N'-Diacetylhydrazine 1216.778156 992.5907285 1385.741099 40286.07788 26875.60655 40826.68994 19990.7357 18420.45349 24903.03405 14435.78948 16465.6748 20584.96658 18484.30409 18891.08072 32606.94142 32168.68378 21821.3465 23338.63017 21531.02271 22758.89526 19442.86364 19711.32853 17874.11546 18567.53434 19733.24639 20810.90843 15893.18815 L-Aspartate 4-semialdehyde 340.8282599 181.4951194 298.2009865 4663.166994 9865.831465 7693.456368 6808.142869 15581.04737 8658.831587 21533.27794 30012.49571 8999.570184 24010.65655 9963.700213 4544.20793 20309.62292 11565.88897 15779.05085 15298.0911 14148.55179 4905.80989 10071.06374 12139.97036 12247.01258 39256.39036 15313.4627 14365.46654 L-Valine 138291.5221 132831.2144 145705.4255 292409.9041 302360.4704 331084.4398 255648.822 325327.537 276473.0831 351214.933 272411.8437 268648.9762 253713.561 314766.9737 270251.9789 425524.6841 306906.2196 291203.0908 290564.9015 304695.9601 389767.7193 302724.4989 261979.7817 292259.0131 322304.1206 302344.5474 424716.1044 Allophanic acid methyl ester 78.22956913 317.2619999 0 32664.26216 30526.01466 35414.22527 22964.47607 20169.27692 25794.94817 19541.40367 19801.79367 20758.73226 17561.90846 21882.7668 31882.27653 32665.95756 22696.00676 23281.04961 22999.70313 26372.74168 22708.19602 26998.53543 20879.30103 18470.70549 20447.89364 22416.67439 20384.30988 L-2,4-Diaminobutanoate 2430.901388 3183.317627 2383.627736 231024.7757 196964.4731 221222.4055 171220.5216 160974.1641 192549.3376 157444.9092 179307.8802 207933.3974 185090.8275 180338.1168 195047.408 281172.3069 179985.4637 189743.0424 185270.7195 192409.4337 197795.556 192040.8552 170576.304 171317.9879 195621.7996 186616.3445 160469.0989 L-Threonine 118357.4355 105601.0405 108558.3971 24950.54515 19419.1745 41923.61651 24244.218 26166.81403 28130.97468 17267.12825 24851.78546 28109.67379 18413.43324 32497.83018 38720.54705 37917.21991 24290.21645 22927.72367 22665.59462 35031.13467 20346.91425 21951.66982 31349.45436 25599.03087 23939.8347 25932.70968 19670.6877 D-Erythrose 232227.8151 221714.3532 229448.3466 72086.11562 92250.34962 93094.33151 63399.98673 63636.92591 85418.46543 66024.78045 54950.95425 73338.84598 78774.08796 76696.91071 82450.82715 116263.4725 85495.28856 60422.43144 64763.61142 71325.77372 74457.8503 77524.58381 65415.19294 72014.22753 75163.5276 66461.58479 47725.94589 Phenylacetaldehyde 0 0 0 110799.866 127897.451 121038.5982 83380.81312 98096.27292 117553.4313 148126.2632 156149.5186 148462.8773 114793.3217 145448.9794 103742.7455 203699.4037 112065.6557 134828.9831 89454.37203 95087.57457 99713.3135 112512.1537 89893.16417 128622.0265 115778.1092 101755.6029 86175.05282 1-Phenylethylamine 32935.54021 31923.02689 32584.02946 22698.87232 24141.36267 25105.82732 24525.93066 25650.87508 24111.33164 26416.61535 24025.67328 25226.92034 22111.41076 24148.85104 24315.16382 33403.45846 22689.19175 25874.56316 25545.25817 22831.85064 23062.36564 26202.63944 24024.27496 24880.36316 25858.45959 25000.66688 23772.35554 1,2,3-Trihydroxybenzene 346.2539289 293.5427963 242.4639295 11833.95258 20878.79966 16083.49846 15487.34451 20157.59888 13867.93437 23923.97457 26737.06554 12649.927 23225.08033 15916.52911 13489.19262 22890.22342 17689.72416 20783.43594 17596.98109 16540.40829 11945.13586 14590.15273 17204.43518 11687.22268 25799.1133 16129.10041 15630.17963 Thymine 506.6576556 799.8434294 490.5646231 21738.29707 22167.15209 20169.74423 20278.1756 31381.93451 32035.40931 45423.85704 41997.08844 31560.75763 27330.66102 20618.58599 24243.01442 33886.57464 27828.64019 26807.17369 26477.09129 25866.35789 22283.80603 28982.54394 26943.32397 29188.42957 26867.45199 28211.84348 19930.65535 (S)-2,3,4,5-Tetrahydropyridine-2-carboxylate 376620.5133 397747.2544 347925.0006 20784.65678 23602.74377 24682.62068 21474.64962 24077.89702 20135.89464 25431.71878 26813.61864 24456.91935 25708.21249 26733.18105 22207.22007 36316.32658 23185.66096 23677.50668 23403.01893 20980.70126 21749.93623 27602.42141 21525.70507 29554.5333 22383.5723 23234.62666 25737.5962 4-Chlorophenol 2761.352278 1547.459262 2113.866135 34806.09931 28028.50142 28558.88546 43393.43658 32817.56084 31024.27967 61756.43173 62435.88276 35993.88175 40274.55666 36946.68651 43366.17691 42265.10918 34015.76951 58569.26991 40389.48322 43138.5624 40557.88349 31145.97077 45871.85617 29630.66992 47903.0916 36762.82752 45357.30655 Dihydro-4,4-dimethyl-2,3-furandione 10822.5415 15037.71859 7361.686231 17147.46896 18260.11826 19109.08015 17716.64122 21396.14406 16093.7887 22455.25461 18875.84613 20940.98929 18202.7315 19406.39665 18864.98704 28115.137 20528.62378 21944.08653 20540.19065 20837.16617 20539.79318 22771.87035 15731.09856 25554.58355 21031.15734 26928.64301 19268.64787 4-Oxoproline 1582.580759 2510.588757 1339.023327 22936.20638 22232.60094 23736.91721 24386.64129 19363.5842 23790.69597 12177.0067 15452.96184 15983.86189 17559.92643 19466.57658 22985.19716 31656.74036 18976.54014 20523.53111 19626.5642 18283.18441 20905.43346 19066.60536 21860.77667 18959.04243 14665.8444 17714.41549 19994.05199 Isoquinoline 664.1014883 547.3382888 241.4368426 18761.23669 21419.89937 21270.32539 15834.63515 17211.29405 18868.59665 19701.63793 20744.77971 17766.54814 20595.90832 20640.13683 25186.5136 24511.16833 18619.7973 19965.27776 19697.01463 20054.44678 18498.56078 20715.46447 18888.09589 14074.77487 18489.16328 18378.77518 20637.13323 Octylamine 220608.1372 204665.8937 202730.5821 106503.796 108205.711 114713.2294 111774.5628 119076.7012 118298.4161 114353.5902 108829.8312 117823.0011 111285.5707 118011.6681 118756.7051 137967.4092 114955.207 110369.8444 109402.3981 109792.6241 110172.6317 109064.7865 122616.4056 117093.5705 110369.8642 109605.8201 114126.6338 4-Fluorocyclohexadiene-cis,cis-1,2-diol 1958.471417 1519.323309 542.1099373 30823.21109 28620.01284 29713.42824 34847.63198 30960.39178 31848.0416 22434.31096 26260.23744 26946.72011 26367.58598 27383.74479 31202.00293 38883.51108 27548.85168 30600.26695 28903.92262 33912.33499 29651.39741 26284.91554 28793.37083 27075.12685 24681.86915 24478.05429 26989.26105 L-Leucine 11389.27254 10141.14997 11448.57269 9609318.291 8457503.296 9148437.245 7954512.117 7418627.461 8176745.486 6384513.514 6945707.106 8207018.042 7891786.763 7247666.674 7817082.779 1.09E+07 7611220.941 7752087.993 7684491.727 7659283.174 8562581.025 8015775.06 7222475.797 7040316.455 7349254.719 7086181.165 6197649.801 Oxalureate 0 0 0 164219.9306 124836.499 165386.0132 107020.4638 122594.952 136772.4176 77150.69166 85867.51978 118688.9218 93281.17219 121646.6874 195284.533 189535.0156 125012.701 125931.1 127620.565 130798.1448 108896.5626 143979.0361 110828.059 134319.0721 124462.1752 143113.1452 117445.4016 L-Asparagine 501.9571716 544.6826797 751.3100553 68747.68942 68197.9215 71755.59919 103185.5336 67669.81933 61859.41357 63203.3606 90730.07401 77545.67088 102182.6772 39345.276 28085.33457 90676.46055 59167.25136 68765.47781 67565.02571 67503.78412 77953.48575 43613.22781 59418.37316 33438.86245 60736.28071 49308.1766 45903.62623 Indoleamine 14075.63133 13820.66826 12372.15105 50779.07457 40735.56278 52512.90289 40481.70161 32710.77547 54415.49541 38587.94039 53424.3927 55763.61789 41742.0258 49368.72963 74528.80776 79052.45352 51433.64045 50459.54717 50117.15375 50530.02511 46658.86879 56324.69265 60093.6655 71179.0127 37452.91841 46738.97334 76296.14724 L-Ornithine 1457.078863 1415.174868 933.993068 658427.6998 565599.7918 636360.1015 540103.8682 478745.059 559005.208 428552.9015 477645.1261 546643.1807 524229.9212 491791.437 522248.8986 749846.093 509675.4968 536072.4524 508594.2372 525518.1011 568592.4465 538728.0069 499974.093 486374.3843 493741.9163 483572.8829 413154.0288 Tranylcypromine 0 85.18246565 501.4080455 34874.36818 31836.2542 32674.40998 28619.70863 23853.09256 29375.39341 21822.24801 27488.74155 29678.87915 28813.31597 26979.00771 26529.51614 40394.11906 27197.93941 27205.84778 29092.90764 27774.36301 30562.6103 28103.8302 26412.89803 24535.64116 30284.46572 25020.46837 24888.17797 L-Homocysteine 4579.572171 4248.178267 3898.547868 28464.37112 39538.40411 32811.33518 42584.70325 21157.0187 24341.84822 28608.26628 31042.06484 31837.96392 30034.38403 32096.58338 39383.29128 45570.51651 31590.6073 31249.4332 32713.75328 32883.24052 35614.67274 33218.85816 35394.82233 30210.38787 29290.54097 32374.66573 39353.91272 Tetrahydropteridine 1256.007195 788.7247738 519.9431523 28644.5131 23438.07546 29872.81173 18413.28486 17591.91309 22472.51118 16920.53539 15995.53083 16922.71908 15676.49226 18987.14651 28038.86985 30074.98644 20272.46858 21414.87475 20695.52778 20351.34875 18027.22583 22275.5226 17717.48632 16029.05955 17382.2857 18780.91713 18892.01569 Anthranilate 87.12601738 72.59046775 708.8696536 24469.03285 24941.89776 24915.24332 20212.78172 7771.340274 27993.77964 4437.00042 2692.554417 1502.96844 5144.26297 29272.43496 14779.40871 28704.60878 18501.36402 18876.84839 18834.26053 18128.30592 26719.60527 17005.85944 24640.38841 10745.30265 21139.79715 14640.73646 35004.46566 Urocanate 6898.77445 6312.381675 8697.186127 14518.39296 14250.43375 12438.20487 13310.88726 16035.93025 8140.757009 29792.69596 44899.17406 25869.63007 21595.64902 13250.00333 16256.71109 20887.74567 14617.22572 14549.92347 14872.19524 14216.38085 18166.36332 15753.39096 13315.72782 11577.82272 13127.6142 10182.4963 12436.7551 Gabaculine 1849.49611 1969.416926 1433.272796 216641.7533 368944.9138 269858.608 402084.4184 268214.6023 112770.9402 182440.7132 109609.6645 94527.10336 145759.5377 171777.0464 173699.0115 312777.3128 197967.1828 211166.3455 204649.4594 221361.3974 257603.1896 164809.08 168202.4065 95634.05593 334691.7689 270429.0733 172175.3677 Acetyl phosphate 94183.66062 92327.05179 85526.963 70647.35058 72634.36153 66132.55554 73163.30225 74556.78813 68937.61518 70876.819 67999.85398 68410.75953 67919.51761 64874.59247 69049.11955 73000.8294 71215.01097 70659.90869 68928.28666 70847.30814 68348.40825 64669.98212 71352.63861 70656.75279 70865.757 70114.51679 68941.06499 Sodium sulfate 20806.98783 30996.15803 21468.46487 13027.81019 8716.150183 12947.81888 10444.81081 8614.568915 9775.286188 7728.090529 11657.67907 11242.18472 10773.11298 7485.726768 7996.944969 11966.75104 9792.64484 8828.867872 6732.480664 10955.09326 8615.115913 12362.08939 7055.152471 12679.3023 6872.334507 9939.951334 10659.09342 2-Hydroxymuconate semialdehyde 27362.14424 25935.85192 28546.94405 8763.014529 9602.547426 13643.44807 7438.821015 8180.267998 13270.69746 8730.414937 9390.657632 7854.398579 13793.60154 11892.16436 11430.9094 19679.32879 10969.66439 8419.896038 9274.133832 9927.081002 8957.544927 12841.81539 8165.788592 12718.07545 9250.617804 10471.98523 6881.698936 4-Oxocyclohexanecarboxylate 0 0 0 24706.48199 24238.37881 24161.45261 16318.96615 18162.80626 20878.77331 20509.10779 22350.75049 19098.04795 22281.03202 22551.81792 25342.98728 27724.55022 20495.09134 21202.78562 19133.70447 19859.34923 21170.83069 21781.57628 21581.65603 15777.54511 20021.66284 20665.34825 21813.15633 2-Hydroxymethylclavam 45051.72008 43313.51064 43717.34297 19693.09389 17791.61664 13322.09989 16155.42479 19808.62187 20522.03524 18197.52827 14187.54401 19393.65514 18655.71125 15038.56928 20786.41476 27404.45101 19620.31346 18689.58164 19409.97041 19477.97669 19145.99689 18723.8787 19705.69507 19062.15767 12152.40647 20250.11054 18387.20829 2-Naphthylamine 117.2262541 120.520087 234.3158273 27200.84569 31525.53909 31532.2243 22523.80124 22985.50326 27834.71846 25587.62676 28606.57613 25738.73193 29869.27769 28875.35694 35239.14162 34741.21244 27265.09123 28080.81236 26473.64223 27634.33795 26237.04165 29474.49514 28692.20031 20679.12785 27494.82497 25945.7913 29517.30743 2,3-Dimethylmaleate 5447.4573 6602.121355 5635.985785 20838.08904 21607.99497 27183.2447 27989.6794 22438.46683 24750.76172 16872.63944 25867.1975 24721.98668 27001.14632 23624.75985 25141.57185 36279.25131 24729.91567 24207.83005 24131.73477 23167.4215 25227.79557 22182.13018 24430.98577 17920.32453 20499.45433 22828.21106 25332.58356 2-Oxoglutarate 180.1800818 0 0 16952.75552 13626.21317 13341.81034 19467.30768 16429.89921 14254.56269 30694.28974 31122.33259 17133.87248 19740.08853 16264.34805 20691.19834 21080.63852 15755.09207 27782.45785 20193.37689 19665.75919 19631.99571 14906.44903 21280.57016 14669.33229 21241.66543 18299.73974 19056.64548 Coumarin 0 0 0 24442.16612 20875.33403 26115.40674 13268.62547 14261.19169 18336.77679 14022.59031 13709.01868 15005.94713 13627.31191 14706.64977 24968.79498 24453.60812 16773.56273 16239.35551 17197.89921 17202.32656 16360.98909 18774.43646 13846.28733 10296.98923 14958.23945 16012.30139 15282.86732 L-Glutamine 284.2304986 792.8553709 561.839389 74928.2224 75472.70896 87941.42291 97249.93244 77518.93146 73725.995 45875.27221 48085.07218 54765.01557 55759.94241 80676.72629 80544.42307 116936.211 72196.57516 70118.96626 70382.70993 74073.41758 79264.83874 66244.37902 78665.83874 59553.88165 63313.61481 62845.77116 74402.88259 L-Lysine 877.871618 657.3175541 1042.738316 31236.79278 15315.48352 23960.55868 17200.41981 18088.8722 28907.49233 22029.99471 21552.14275 26827.17615 20057.60158 14320.1206 35620.60272 32175.97936 19591.95687 25129.90444 22495.84389 20926.98062 21579.51624 34657.23487 20522.96385 24549.30542 22314.93621 31896.56501 18054.94675 Fagomine 38285.08131 34557.67386 38824.86198 28753.08696 28790.51758 16245.50056 29826.10921 26666.2023 17985.0544 20542.5133 40762.20498 39944.18331 26081.64824 16670.61143 17554.29304 28544.44292 16437.41716 19576.77239 30439.16999 17877.90666 27535.42283 30333.82889 28048.79605 32040.41061 21371.30982 26463.4138 24927.45573 4-Methylthio-2-oxobutanoic acid 1441.056219 759.4222515 368.7985384 18584.76157 36798.77259 27817.71654 24986.70072 42515.11736 24269.58428 42809.68096 47013.64863 21130.95415 39690.42233 28061.87794 23970.67558 48342.26741 34571.13007 31630.65012 29654.321 26538.88578 18142.70651 29485.83366 25947.05902 27508.38096 41823.00979 26842.93968 23277.67419 trans-Cinnamate 232.5444135 0 0 29546.84439 26165.01548 29268.06849 24589.81762 22042.34142 25044.58839 21779.8962 21906.11618 24701.61064 26907.47867 21953.84538 24225.54092 30041.68189 23649.98426 24784.97919 24476.58249 23725.83623 27598.71163 24511.67855 23162.42132 18379.64568 23345.07525 22454.24941 20548.55146 4-Isopropylbenzaldehyde 106620.7466 102548.0464 100776.9403 39518.41449 36388.68717 37990.08348 35397.04216 35292.62976 36319.5693 36310.43785 37160.69311 37219.34114 31943.41647 38496.63555 36468.61134 52800.01036 33731.62705 38305.01094 37761.87895 37511.93664 35467.03605 38445.72744 37330.85289 39326.2884 37768.02227 41447.39128 36401.56267 D-Ribose 0 0 0 96033.57865 74529.31915 96645.33661 65786.45299 71545.12774 82084.12278 47265.37102 52980.67006 71530.21874 53608.70696 74415.2538 114863.4561 113591.0976 75257.57294 72452.56448 74921.52582 78058.46545 69237.19589 83518.79577 66302.31304 79028.38398 69657.18906 83600.48853 70724.86989 N-Methylanthranilamide 170629.2131 211452.0481 163253.636 174476.8994 177651.7392 204617.454 197104.7696 196424.2993 175588.2421 237164.7526 201364.376 251326.231 186609.2636 198739.3555 190335.1056 306479.2063 207738.0335 225387.962 217169.8786 221044.9997 240801.5925 219314.7987 185053.5047 240436.7181 207917.8564 189042.4382 185075.4798 (3E)-4,8-Dimethylnona-1,3,7-triene 98.73143214 0 0 1314.088615 696.961366 613.3458183 2500.354777 1881.934839 8760.343018 18390.47685 24037.83851 15060.40025 13694.26707 9734.764111 13882.3996 10548.34313 6598.746866 6708.914827 6775.095875 6630.678096 7919.174622 9786.775827 7013.610964 12593.98198 4321.301627 3696.413817 3312.026774 4-Chlorophenylacetonitrile 3046.076294 2827.127073 3153.259173 27954.40559 23555.84849 24714.51021 28945.45373 26990.10678 22718.24703 17378.78068 22780.44014 26540.10349 20431.36276 21919.44327 28049.44005 32952.00958 21925.83832 32949.86587 26449.66843 27640.55676 24959.352 20346.99187 25376.36145 22003.81437 21298.51114 22117.6849 27601.4027 Guanine 2282.088586 3253.112017 2062.045677 71733.61483 49640.64988 73814.87537 47614.52384 55769.92411 56753.72751 33809.17229 40149.87461 51866.33822 38704.37527 52161.94834 86330.50161 84985.46196 55545.6002 59011.58751 57247.14968 57995.70154 48674.35894 61267.66483 49002.73718 56903.93969 54686.42325 62763.69898 52866.429 N1-Methyl-2-pyridone-5-carboxamide 257.3772471 153.6196501 0 53499.05848 36759.71708 28387.10307 49146.10827 17882.41152 16725.79851 12216.35395 11316.57813 9782.688121 8534.586007 12352.92936 2549.344717 30426.80485 19336.40516 20036.06569 17875.16715 20680.46788 31826.62717 19739.50579 17324.48899 18524.85125 13795.70621 19286.50175 14721.99838 3-Hydroxyanthranilate 0 0 0 74988.55104 81906.70708 78370.18969 86132.03648 51875.81228 68713.41789 63573.31528 88812.44504 96490.03698 65879.17013 76250.06966 110196.463 121639.9661 76125.64996 83039.54067 77312.98125 83214.52427 71458.45762 77141.19582 85166.36854 86844.57854 59826.39947 74709.58664 108084.8194 2,3-Dihydroxybenzoate 0 158.2344247 87.24111938 86648.94797 91481.78534 102027.4452 146272.8983 90944.026 74831.3327 80943.93138 105831.3814 90782.30005 135515.9527 54175.45346 36017.4812 116817.4039 80177.64469 84931.17428 81224.65004 76416.36004 109582.7219 55106.34035 76918.37031 43557.09219 77878.91187 64123.75511 56896.48331 Imidazol-5-yl-pyruvate 31199.07676 37238.0641 29038.88193 35365.63219 27407.92236 30404.12065 40959.21575 26940.03643 30147.28991 30682.20896 33667.25511 68625.33136 28928.46138 28047.45759 34346.5389 35346.59759 31003.72874 31785.22705 32153.11027 30806.55713 34361.98553 33539.06552 28545.79015 42583.7123 25464.8134 18287.2651 23751.62882 N-Methylethanolamine phosphate 97.91220512 350.7038363 0 59136.1426 83958.98084 72616.82569 80696.16724 65715.27505 43960.88826 43772.79462 33199.63115 27955.9179 41696.34825 50554.01688 48849.93901 80241.10766 53062.81219 55869.05318 56058.13894 55383.35671 68025.89769 40933.23693 49275.76211 27650.00811 80415.73379 66662.0104 44430.13885 (3S,5S)-Carbapenam-3-carboxylic acid 376788.7342 370089.3143 351364.472 278378.0578 281138.1543 288130.5279 276715.8978 311019.2336 271314.1505 286878.5301 274392.902 293934.1285 272603.7478 299637.7336 285259.3415 430011.3191 286591.1256 308639.6085 282971.8888 266849.6107 298401.0983 298091.9819 277842.6455 331389.7895 292374.6068 305747.3004 292042.1063 2-Chlorobenzoate 3745.079085 4229.768932 3104.869149 21305.05957 12588.9967 13030.70102 24594.82171 11975.84465 10324.18768 34257.5308 21356.16805 15018.94187 15409.63225 15800.7042 19653.93061 23603.3641 16560.66343 23926.60353 19107.75243 20921.52917 14516.29525 16758.28617 16607.06304 11053.68892 17687.04857 14841.43057 18743.67279 2-Maleylacetate 972.5494851 2384.836696 1599.6443 155843.1781 159013.8013 159115.0988 130826.3647 61960.40178 150573.3415 28414.12902 12376.61679 5393.233933 29192.87822 159459.9653 96572.1825 170537.0266 116271.2581 117906.2372 113588.0373 105452.3638 160286.3611 120076.4019 136305.3985 73471.31254 118696.2881 99845.97674 182131.841 Ethyl 3-oxohexanoate 1400.603844 1656.939511 1955.934836 45208.25223 45899.33908 49323.50171 36209.82419 39425.15873 41920.57073 40309.348 49752.52715 38555.70979 43592.47101 47337.93909 53942.88889 55519.81382 42955.50045 44660.10003 39440.01738 42038.33351 42890.2542 46545.88036 46399.96926 31061.61836 40631.93144 43538.82251 47092.24438 5-Acetamidopentanoate 682.6205299 735.0109586 600.6614109 9524.97716 9786.150146 9318.630259 8717.324798 13280.39418 9169.757399 25055.47034 23691.95539 17380.20762 21061.67928 9112.069468 10194.56984 13997.97599 11521.11257 12482.32372 12837.55869 10155.79158 10492.58223 7956.555281 11849.99404 4380.905473 17520.71691 7919.251136 8151.141806 Pimelate 90.57507543 0 75.10130952 79273.64594 53607.75315 73391.20049 80140.47785 39658.36232 83738.7787 85111.87029 62285.15758 92175.52816 59184.22403 91015.34864 81333.2818 108058.8901 80723.50556 77377.73736 74220.4921 77708.89457 74941.86384 71994.32062 105912.6156 94107.0935 72930.28407 100266.3203 91951.80274 N6-Methyl-L-lysine 154.4812875 224.464456 0 36472.40564 55179.76985 62192.93963 69785.3809 67145.55236 71783.79852 90659.45762 114968.8311 92635.92235 100185.8883 87812.85325 98855.49837 112953.8093 77584.61753 78292.53643 74576.50315 71535.5428 45990.40632 69788.12204 69790.01575 60087.98997 93971.92055 53892.25651 73181.94347 4,8-Dihydroxyquinoline 914.1161432 658.7032656 0 26169.61098 22191.73668 25225.9218 17954.13763 21772.1734 21276.56076 16565.61534 18946.65864 26222.41935 22994.95251 18258.10289 20513.09061 33046.84438 24209.50022 20772.10525 20311.95117 18993.43346 22655.29004 23738.88011 18892.84548 24136.8937 18156.69441 20702.98554 17140.50902 Deoxymannojirimycin 736100.0127 729061.2378 673565.3571 55994.97169 65061.89222 54951.32175 61348.54749 62948.15387 37868.41419 76792.8947 61568.70039 49621.49574 60516.29876 60598.1763 59015.96522 86578.88985 56993.93317 60204.04031 55244.5188 53276.87575 57731.14813 59386.21719 51499.99049 60694.04342 63425.6389 65975.29815 48509.15447 Chloral hydrate 6009.519273 7110.298996 5634.482527 43288.16906 24879.39188 41784.97005 45833.79119 39577.12577 46479.96694 42536.36159 34938.28519 35178.67084 36983.06887 20061.487 43749.55289 55434.72182 30480.35871 46973.71071 39588.55638 38422.87373 37660.52459 56642.05187 41611.65247 37894.68381 37469.22979 46353.7441 34330.29047 L-Rhamnose 36503.29533 38086.95231 35763.6619 28938.31821 27882.16445 29799.19112 28105.35652 28635.96751 26327.02687 27960.38628 29489.7368 29552.699 26680.05826 28662.6567 29506.9002 40550.80505 28200.29422 30485.32184 28798.41865 28929.37798 25598.52542 30032.27067 29497.7844 29600.71904 28406.23285 27897.80895 30217.73938 S-Methyl-L-methionine 3652.949234 4217.794981 3686.671231 17016.95076 35699.4656 35107.74463 32517.13702 29641.69012 20084.44074 48012.43223 48504.75791 35332.97199 38041.96945 49444.20708 33051.06374 50138.31954 40284.4928 40687.95988 40561.2135 43557.61975 46046.6089 59897.93743 33187.37483 36368.86729 50499.15446 60099.57778 34766.70151 4-Pyridoxolactone 0 0 0 36513.25249 29199.00918 36851.06032 23603.22796 20634.48179 27842.90637 19846.87204 18162.00478 21541.12491 17809.56895 24861.03286 34981.085 35660.26756 24989.10902 26389.31849 24747.89112 24803.91908 24616.77751 27990.40569 22548.23768 19284.25828 21572.088 21830.28863 23523.73675 L-Phenylalanine 28659.6978 27638.74683 28000.01066 17221.8442 17946.87654 19539.76678 17080.39931 17416.83287 17175.28639 17806.5685 19106.84211 18318.19189 16506.46189 17834.53977 17425.81303 23199.35551 17864.5028 17336.94181 18034.1525 18035.12031 17447.64547 18043.79891 18018.68507 17883.06461 17901.64239 18179.68545 17393.89379 Deamino-alpha-keto-demethylphosphinothricin 95844.49549 95935.43437 90171.87051 55769.62688 55369.63807 62633.65588 54040.96336 57620.67015 57544.32596 57086.04868 56452.81433 59000.01527 55236.36685 59382.8973 56021.33704 66189.55106 59624.21618 60372.98682 60266.26241 52437.43105 55417.62233 60083.15871 55794.68818 58930.14242 55856.43599 55126.29879 55545.32117 Fluorene 580.3190391 789.6811504 651.4276066 505098.6705 455432.7385 512261.0482 448243.4506 398505.711 432161.5092 382592.1686 397156.8516 459901.6291 456283.7569 405045.9153 420305.2153 557362.8529 418250.6855 435282.8441 429535.0297 418854.5246 475565.7347 451490.2281 409292.5485 335816.1097 386860.0311 403079.407 389473.7676 Pyridoxal 0 106.9465768 0 44523.256 49106.82644 50224.90341 35725.55661 40373.55652 27889.092 36617.77725 32753.14593 21327.43564 27078.99452 32594.77432 39303.19751 52398.0646 36029.69111 37795.06791 36254.90886 37415.23245 37071.16629 41174.87672 38214.04562 26233.80202 33903.22061 33677.50944 37111.15351 (-)-Sympatol 0 0 165.5387689 41931.35595 36960.23717 42823.44724 38731.06668 33709.00503 36677.62801 30869.01251 34733.30688 37638.50825 36662.09413 34046.85597 32819.74137 45728.69547 35944.07164 34961.0473 36282.65815 33766.65283 38837.60406 37384.17239 33212.36617 29472.30381 32587.53559 35300.66712 32597.8295 2-Dimethylamino-5,6-dimethylpyrimidin-4-ol 59605.4863 74088.3912 55557.83082 57402.34748 57435.17426 65655.45834 63954.58434 64510.68595 57678.47638 74264.13866 69205.24456 84704.25718 61015.04816 66655.57307 66262.99568 98864.28821 70987.01359 74303.989 71636.1621 73211.57078 80459.76735 74052.0094 58416.84557 77821.35645 61609.44582 66451.04408 58378.26938 Homogentisate 75.46232558 191.3950478 0 45417.80309 49548.86555 48690.50862 61000.7323 44326.09264 57387.25234 28734.12098 29607.62483 33705.27532 35517.43875 49465.91975 44004.05745 63233.71543 38251.18322 41110.62864 39362.48225 37634.21964 51344.47222 38224.40437 44396.29789 35983.03622 37282.26164 36717.64058 41061.17367 4-Chloroacetanilide 192.3173866 0 0 33379.98159 28467.68276 33879.48342 34870.68159 17961.63751 36215.67705 25473.45924 36189.31317 39930.16856 25793.38852 33736.73849 47555.17385 49516.58157 31693.3499 33258.72189 31373.60179 31010.17674 30898.66416 31528.34508 38236.62246 34158.95437 22178.05291 27874.23439 43516.792 L-2,3-Dihydrodipicolinate 310.9251904 110.044987 161.3906559 16841.37169 21109.78976 17423.13856 24071.66405 18767.12978 22056.46762 23581.8508 22619.48132 21121.78223 25524.5074 23242.44506 12385.38238 30385.29993 19010.52973 21013.05138 20844.97162 20941.94047 25141.76146 16742.00479 20940.73911 11136.41891 18743.55934 15228.81033 19933.71911 Phosphodimethylethanolamine 0 0 0 11282.29382 11262.50577 11927.89728 7480.759377 8627.257523 9715.667114 8920.299856 11896.07523 9018.528782 10230.9219 10926.80092 12589.46455 11854.64815 10730.41327 10002.90734 9644.914466 10805.55872 9776.551143 10351.57467 10264.13211 7154.849238 9598.658959 9408.168632 10698.632 2-Hydroxybiphenyl 151929.4992 157214.9814 143059.487 44054.60692 44581.88428 46605.6151 46810.77651 45959.26804 39116.99794 41085.09026 36438.31736 40086.52905 39784.16168 43364.82856 39670.96682 64155.57451 41691.38298 42901.4427 40132.14814 40514.13058 46684.5499 42447.06657 40493.68101 45494.12073 40432.22578 44887.10271 39308.72641 4-Bromophenol 82969.91822 81631.74414 77035.88596 46416.36687 46458.71149 54731.61944 44355.26673 47075.03679 49016.57626 43560.0314 43348.17229 45797.76329 42623.5125 51585.92554 45627.38495 58239.49015 50771.18349 43593.94476 46035.91234 42613.78162 44348.2021 48711.13948 43421.66055 49272.23537 44663.35477 45696.50971 42696.60498 N-Acetyl-L-glutamate 5-semialdehyde 26622.57551 31223.55867 25178.72083 32830.48563 30636.80521 36503.98059 34807.52131 35112.51416 31614.95053 38315.87304 34218.06624 39512.1617 31562.15152 37064.4942 32807.38193 49692.66561 36345.12921 36653.39972 36983.26179 34944.55802 40223.32883 37875.24962 29844.39172 44421.97671 32313.51163 34861.78507 32993.36256 Aryl sulfate 625.5875151 234.7510376 1140.30931 31605.50572 29423.12247 33123.8858 27287.01683 13310.46134 36894.07084 6003.471544 3062.251076 2306.665239 6844.354806 28595.31353 22266.36378 34381.32053 23415.12403 23754.44062 22305.2232 20710.89508 27071.7072 24447.89712 27036.74487 17641.85915 21307.45641 20968.08303 32055.90825 cis-Aconitate 0 0 0 32057.11792 25880.90585 25021.72557 36300.29019 25696.22058 24710.58102 52329.14305 50083.40678 28109.40309 32110.43283 31063.4955 32625.31157 35130.82933 26955.17875 48143.69254 32247.2793 34631.95797 34502.00642 24179.10918 35861.85257 24718.97723 38745.27763 31307.00734 35686.03626 Juglone 0 0 0 105958.1566 84525.06573 72105.81356 110750.8648 60426.716 39561.3083 33190.75034 33962.45748 24393.06964 24049.36748 27960.1572 6697.485643 77150.14075 52617.42713 53482.63111 53568.03944 50298.98689 69203.43522 50087.47298 43048.22354 49946.06216 35099.9875 44522.04396 35267.36887 L-Arginine 398.4325376 480.0617534 582.0884699 38094.62103 34023.12476 43569.98975 30690.68846 28260.96998 24878.26694 14867.82279 18127.52505 27666.68937 29921.06877 32789.0145 34076.6765 52354.02414 30898.08132 28976.88856 29966.27989 30900.90808 40574.75163 40783.32061 26198.70341 30474.2862 32903.13255 37591.4602 34538.32696 Monodehydroascorbate 0 74.19318837 0 1488.383673 728.0422484 4540.848204 5688.597264 13150.57086 16205.67793 13924.09997 13946.97164 29121.66218 12892.70157 1490.382555 8342.631291 7952.689291 7775.024275 7863.323112 8315.870562 7337.300384 1799.142131 3571.375627 3112.122743 4464.533195 15096.75816 7087.418656 4870.550347 L-Citrulline 1825.996779 2043.603011 2438.270251 16370.96734 15309.76945 27418.93631 37343.78463 11961.59344 19863.41204 17938.80738 18276.94007 23993.83617 21659.22176 24349.22015 22979.50334 19499.77267 11421.01699 22943.1322 10983.69084 23419.50874 29617.41452 14436.0534 27224.00197 10498.42086 22086.66129 22648.07166 20567.50861 N-Carbamoyl-L-aspartate 16478.05609 20010.92029 15654.14973 49963.92176 42668.58982 54900.77021 56743.51728 60731.59066 50378.44654 52359.43201 53691.96635 51308.5433 60315.70957 44581.45035 50128.22078 56805.46177 50228.34728 52179.80299 50429.01028 51082.34761 47672.46393 48021.01606 45128.96926 58030.47474 55200.02789 52001.31418 55320.92841 Anthopleurine 6479.537334 6903.389127 5148.795163 75032.63655 47166.12135 67885.28245 74695.95904 39057.99276 74774.47509 82451.90482 62235.61818 90243.71378 57679.73607 84926.13804 74300.52298 97810.95373 70005.12519 73650.9796 73683.43356 71979.02333 69198.86884 66264.64065 104319.1192 83472.03593 72774.56693 92422.51552 85875.07149 Disodium malate 2475.309436 2567.253175 1928.72289 41757.76363 39021.35527 43213.51385 38346.10068 27141.5504 47896.88438 67182.01902 72607.59975 40643.47878 49938.98463 67344.18703 68582.11965 78780.93342 52177.39511 53633.23143 49147.79626 48614.87675 51015.99431 48224.82015 47979.00579 38863.06175 59120.62406 39506.28443 60137.79617 2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate 99865.60791 102250.7939 99403.75631 19772.29979 16170.78652 15891.23678 17710.40832 16224.45563 15695.01574 15264.53204 15811.22561 17101.282 13917.02256 16653.79088 15869.33889 23961.22026 17018.45898 16903.14815 17107.33996 15563.16085 18159.50381 17582.79591 15803.4504 19275.77217 13305.08876 16541.17098 18447.44494 Pyridostigmine 32887.40388 33804.97642 31622.73488 25140.85264 25040.36707 25640.14978 25169.14549 24519.26434 23252.07365 25820.15096 26108.70261 27133.85823 23613.04656 25348.80593 25312.56282 33622.05835 25376.72847 25610.32007 25633.98741 25949.78293 23774.36506 26041.28631 24653.96703 26773.70209 23034.40947 24715.08222 26933.85217 Dicyclohexylamine 0 0 0 219696.6619 179994.0825 232118.3823 121241.3358 95746.43055 152865.4374 96775.81792 95029.79977 97641.88022 84977.61841 127324.0148 219712.6261 235087.1574 134113.3165 139593.7701 132768.5763 137543.3768 120950.2342 153527.1844 115641.2069 92375.58356 99388.02402 115814.2129 120852.6855 Succimer 630749.9562 567517.8079 583457.4717 319787.046 312635.1885 351654.2002 335373.2955 353042.2825 338172.9978 337589.7856 331200.9717 339844.1159 323051.6496 337296.652 330592.1811 386956.0598 336269.7904 333475.0461 350000.5898 280083.2783 326392.6304 345407.228 330765.5727 360285.0803 333643.5194 325643.5064 318832.8481 Mannitol 5096.854689 4622.260171 4933.425605 329243.6257 277191.2562 345248.4382 203757.6656 191949.7608 254449.7585 180918.1621 178276.1489 202308.5593 174591.0261 213541.5905 314390.8346 345513.1907 227415.7524 236196.8295 233514.2597 235825.1306 212679.7383 257923.1985 202335.3869 172835.5535 199293.5382 217740.5233 211253.7132 5-Oxo-1,2-campholide 1851.603138 1821.437333 1479.682516 3592.607902 8420.084325 7242.964772 8428.063795 6916.731591 3572.053935 11645.83249 13323.59492 8328.127901 9801.092521 5736.327359 7858.615168 7882.211044 9307.377674 10000.95339 10063.56258 9720.361751 10870.59862 12954.37394 8774.859381 7741.151621 13196.0136 15675.81284 8605.081223 4-Pyridoxate 85702.57739 86987.33428 84553.83807 44111.11702 43885.86604 50239.43528 50912.2508 56026.27404 39600.60693 45628.19353 43098.66016 60598.10507 42788.04498 49268.10386 43421.23889 67054.14398 50253.64816 54137.88278 46354.58284 40836.6772 48627.70104 56800.33082 48775.43589 57750.33893 38658.97073 57000.47258 47214.41382 2,6-Diamino-4-hydroxy-5-(N-methyl)formamidopyrimidine 0 0 0 34088.2971 29529.32806 35734.50559 23333.66365 19484.86197 27287.24189 16987.35748 17334.28801 17358.28416 18426.25598 21822.16614 33327.38154 33000.60957 21125.83329 24280.04648 19983.62708 24936.12161 22196.90378 23092.73088 20323.40874 17710.58177 21960.03383 21487.73092 16845.07096 L-Adrenaline 1218.906748 1470.174933 1334.877549 35498.01647 40583.13764 45057.27618 42605.50386 33568.50955 21942.0627 42987.65061 23921.51564 46158.68256 45514.34556 53601.74806 54171.03116 65091.25087 40546.21431 45698.90426 43270.44298 46811.92915 45965.07174 37613.5618 41401.72833 24562.29575 41660.0769 49037.32212 44753.88493 3-Phosphonooxypyruvate 825161.1374 774012.4182 730401.1841 547430.7336 533230.1643 542509.9759 561271.914 581494.5737 542474.7801 566219.9032 547496.9339 561891.7163 563532.5747 529582.7352 556447.8474 602051.5732 552180.3066 539023.5381 577248.5987 533992.6338 546720.729 549355.2819 545731.8098 555212.9077 543169.5516 551354.0289 543938.9268 Mafenide 53500.07161 54072.30215 53246.23954 66392.44553 70730.70057 70587.52542 61883.51337 68233.55173 66596.15954 66134.45054 66405.81796 61685.32389 60492.67916 75759.60971 68101.52668 90670.95237 64315.56974 63719.67731 65074.87216 61655.57346 59800.86645 71651.99312 64292.74188 74838.78789 65493.29239 65890.02933 67334.534 Deoxyvasicinone 879.1349797 1354.597464 1278.968749 17164.92332 12119.41641 16905.8776 16472.40934 10817.469 20315.66794 19939.40851 11864.27258 21274.7746 13572.08017 19449.49791 18027.29065 22453.48006 18084.99829 18754.98476 15830.39191 17584.32423 16016.33448 15759.88961 24323.60774 20507.51974 16130.39929 20858.68602 17233.22929 1-Hydroxy-2-naphthoate 28573.93216 34386.08431 26928.0499 24510.31244 23610.90311 27070.76964 27509.0747 25269.61027 27074.49819 30000.87717 26167.25473 31493.97033 25654.90097 27329.26019 26671.5795 37978.33473 28628.0865 29716.04622 27613.53404 28608.76405 30044.21196 29058.49445 24456.22853 32114.31056 23611.48828 26792.74284 25348.00084 2-Oxosuberate 233.8809554 243.8072836 507.4019074 136767.1927 151909.0473 152012.0732 109430.8576 112641.2748 127959.6299 119623.0286 151658.8261 123540.6684 137581.393 147742.4693 163537.2173 166393.2676 134131.8617 138823.0627 125388.2426 135479.0334 127605.361 139128.7477 142592.6063 96169.84948 124717.7039 132331.9725 146252.1803 Azelaic acid 0 0 0 33901.46728 20292.4771 28682.35302 36073.87676 18467.18725 30412.03114 39044.43488 24054.68708 41762.99969 24889.97273 42061.4207 31045.40967 43565.25002 33025.4307 31207.02877 31797.62047 32016.86825 32827.89006 28682.68339 48375.75029 40726.90118 32329.24349 44072.16784 39309.86881 N-Acetyl-L-glutamate 0 0 0 12244.32006 12405.8185 14230.44418 9347.893178 10155.80362 11067.71045 10871.03934 12755.28997 9859.112347 11318.50508 13331.01235 14336.82017 14896.73882 11508.13601 11692.57498 10771.64966 11154.47981 10846.32416 12279.8628 12248.78667 8586.059253 10666.69336 11496.7959 12211.54404 3-Sulfocatechol 989.6112785 1227.306686 876.0433537 35224.87428 37244.37102 37496.57488 33311.71862 23194.47124 14824.68995 63077.95436 51252.36061 20315.35099 34920.1357 44099.48378 48401.90521 55096.69909 36505.64662 36376.93443 35590.61662 35408.66948 32972.83645 37278.50357 23614.04584 21633.0137 41456.94042 40785.14432 30695.44983 Oxalosuccinate 0 96.64340178 0 9792.431398 13691.28638 10665.38683 12623.62377 9633.507522 11693.91036 12561.24311 11664.78216 11279.16359 15271.10198 13330.8875 7439.868474 17184.29352 11401.29074 12344.35305 9485.825331 10271.61236 15241.16302 9596.002929 11333.1332 5759.737935 10259.03702 8743.722617 10634.7753 N-Carbamyl-L-glutamate 166748.5206 177719.7431 169984.597 63556.40627 59679.17054 66106.1162 59905.72974 63177.68626 61434.08864 64419.91032 61712.79184 62383.78148 58497.85086 62108.62758 65656.32838 70929.47712 59425.87258 63872.78166 62341.03958 63219.72059 59091.87644 63164.27706 61909.1417 65848.58816 61965.11092 60305.90698 63583.54624 Citrate 0 0 0 17425.67816 13331.67578 13741.15495 20845.93554 18053.23255 15088.96075 31731.77382 31999.59089 19138.32558 19891.86885 18404.29178 21190.33649 22140.28203 16475.78535 29264.80924 21321.6871 20387.23279 18599.5625 14638.08894 20051.56355 14731.7296 23266.58682 18527.98698 22581.92247 alpha-Ionone 106.5126342 181.3582758 0 9081.059248 8094.128955 9801.026124 10810.29627 13565.62616 29699.08136 25559.31232 42623.81569 22175.71095 27588.33138 18333.30924 30110.93782 35847.25103 16836.0533 19078.65244 21730.58752 18176.62551 22243.33643 25588.62511 20992.83353 30908.1403 19866.82872 17699.09409 7348.79226 Bethanechol chloride 0 0 0 12592.30518 13423.69234 15368.41262 12637.71002 14931.39308 7548.288859 8457.318126 10753.60953 11027.70809 12021.59698 12092.91553 12758.12744 16977.83504 11594.58228 12051.71553 11192.92499 11382.66986 11032.7245 13643.10783 9571.941742 13683.05147 13483.94789 13407.73083 11775.97792 3,4-Dihydroxy-L-phenylalanine 33522.96823 34770.52279 34348.35649 19040.67752 19876.42748 22153.78705 18568.86306 19430.11072 19071.3234 17827.28748 18254.93576 19374.41537 17426.2226 20794.3853 21231.94937 23880.28866 19392.81932 20293.67689 19140.36826 19284.1909 19727.26323 19291.10542 19116.40209 22222.19822 19185.16132 20611.92972 19129.00963 N-Acetyl-L-histidine 733.6572922 518.6908134 327.6816072 28757.33571 29374.96465 25881.77072 32525.09222 22634.25942 16073.57063 20498.88368 17824.97407 22748.34786 22015.6934 24871.43572 22625.58755 37291.15915 21915.89754 25431.37389 23974.95538 23084.20689 28901.4775 16359.99066 24970.74925 18469.1113 22131.36883 13284.99107 21674.15982 Heteropyrithiamine 0 0 0 47123.66532 40219.3022 36154.63319 57711.16985 37795.68242 38199.24361 42607.96599 35760.25726 61029.86673 33499.78817 34992.445 29125.05378 57595.20513 39634.16094 38355.47494 39896.28366 37730.09071 47317.67973 41323.40153 42279.90062 32518.53791 29706.4014 41341.30322 36305.35963 Chlorphenesin 650.6207832 341.0019062 607.1278179 1049553.811 1292369.461 1217673.328 1749944.423 1514941.515 1113223.728 1148323.285 818336.6963 1094884.11 1144453.993 1123069.294 1146810.674 1790749.674 1107792.477 1462349.456 1202786.736 1199994.454 1387268.348 1139443.498 1197029.326 776119.1777 1473876.797 1291947.845 1229202.877 Arg-OEt 2732.571846 2474.125957 2926.580816 72544.00858 92086.07803 74165.37771 101318.5473 74929.71725 40167.9235 66805.84724 58073.66648 51697.56125 61836.82858 79712.33241 59522.71687 107013.7063 68705.37663 66646.00866 68235.07252 78981.84292 80560.88657 68943.3688 72552.62101 47780.03071 88514.09352 74942.94137 51743.78494 Indolepyruvate 0 0 0 36639.0834 30333.97932 32159.18137 22903.72295 26357.78752 22791.09155 18276.17973 20868.60365 18750.67009 15844.99925 18027.39447 31650.20527 28634.64591 21576.99515 30405.21801 27142.00223 23073.47255 22852.65651 24435.53089 20169.05971 14668.04241 22270.23505 20907.22516 21670.2084 N6-(Delta2-Isopentenyl)-adenine 648.5373872 887.1754499 449.7569528 77102.08965 72977.19502 86445.37201 97914.26977 74642.14113 69814.57109 84272.63891 126978.3211 71911.71935 143037.2496 80097.43618 82395.93259 97135.10614 65706.32821 73842.23039 75125.68226 63705.09302 81347.49365 64039.42182 81540.43869 65930.03944 130856.4293 59547.73829 102036.8927 Oxaloglutarate 1263.042823 1064.914907 1373.168862 42832.72716 45256.45001 45408.2713 42669.59244 43958.93768 43716.56407 24097.29012 24149.15078 54821.85099 43572.1295 41255.54548 42197.4867 68458.59152 44422.9055 45813.63771 43686.91984 44934.00876 47057.32069 42885.80406 42760.60338 40734.30629 47591.69062 46866.83062 42493.83015 3-O-Ethyl-L-ascorbic acid 589.163105 608.1783315 423.1009217 18842.76623 23216.7014 22364.13081 30699.82253 23157.39025 20731.75186 19510.16488 16393.06864 18960.19656 19383.30351 21391.60249 20188.16566 30167.17781 20444.40351 23821.91617 20958.07542 21218.03333 23765.17872 18676.64986 21210.3771 15726.03101 22622.97198 23981.40673 21342.06748 O-Acetylcarnitine 1569.871035 1751.159207 1936.074202 204655.7173 202479.0933 269539.8431 239934.0222 207840.8752 258697.6294 267237.5912 282782.4939 304006.506 370635.078 291742.4397 273555.1223 420826.3902 241702.3216 240404.097 265399.0739 281332.2923 233739.3347 248331.1314 264004.1296 233154.2863 372327.0963 227014.1086 234544.1982 N-Acetyl-D-fucosamine 0 77.57496328 153.5731992 416123.9499 446262.8029 465023.2105 320104.6882 352530.144 390942.6761 372090.5142 445771.3858 371833.7555 411016.0381 437805.9638 508537.1417 513656.463 400176.2427 414633.5244 399902.9664 392307.1738 393875.7335 412738.6546 431119.2371 288812.9407 394026.7352 384294.854 433496.8747 Pantothenol 76.37981318 293.1200991 152.6565626 23851.93697 23125.75004 30428.34459 28530.90953 27123.15078 30168.06715 35444.96121 38168.18962 33866.79779 40090.72311 31799.55642 31680.19573 45390.87218 29030.10745 31242.82117 29531.39592 33304.14527 28326.971 27291.5359 31273.4521 27292.83228 38693.40703 24218.38377 29139.43101 Benzyl 2-methyl-3-oxobutanoate 1499.271119 1774.789696 2698.43295 36552.027 40909.88552 38754.6563 28026.50646 30448.1816 33097.0871 32861.59767 39699.6916 32173.49215 36534.64602 36249.22315 42567.54257 44253.43305 36532.27101 38037.25229 35976.68474 36027.33218 36520.28687 34899.0759 37599.17671 27177.87634 34468.34869 34514.32871 35834.1149 Oxotremorine 278175.4293 211647.0781 257435.8099 58164.9513 28777.88551 49538.64392 51878.15592 38047.74141 36026.37958 57193.5898 84073.34131 192541.94 52730.71962 46271.24951 62605.06777 54364.84068 44279.39914 43964.7445 45192.13995 42233.3024 44753.04133 45947.5696 33882.51605 146805.7585 49711.89129 24631.69033 22562.43275 Chalcone 140608.2027 149709.2072 142402.2515 114674.3141 112499.1343 122226.087 115852.251 113002.839 116315.9914 109093.2995 115601.3537 120556.0519 108977.7505 120990.359 114813.4268 152497.0873 117080.3836 116276.4124 111387.9836 113863.5075 107064.1485 122762.5518 113872.2625 118823.1109 119694.0058 118257.0836 111669.714 Pilocarpine 4125.697261 9425.789253 4723.131386 5836.938902 5254.569739 11052.80165 8102.611691 6534.534 8936.014359 12417.09068 9826.348864 10193.961 5733.121673 8794.934534 7597.653704 14567.73348 11047.88684 11147.98036 11026.46388 11380.9873 22131.15139 9175.63456 6537.308138 20001.69414 5975.692708 9380.578411 8724.138684 N-Acetyldemethylphosphinothricin 357.5260974 87.30782343 70.15331257 52359.8452 40585.6041 43623.62687 64059.72998 47917.18059 45257.15173 92407.0682 91756.28961 55730.81675 57183.26122 47492.38628 59232.70284 71410.43393 49130.54067 86994.54507 64200.51567 61554.75781 55446.25806 43896.8997 61820.65177 45456.23992 71107.97858 56880.4559 62289.4129 Tyr-OEt 158585.0067 183749.5567 143051.4236 18258.4116 19117.8589 20716.18246 18420.25278 20429.74625 19195.04272 19790.61655 20846.89357 19664.24134 18926.59132 20285.74404 22067.84688 24693.21294 20002.68628 19255.74035 19573.89362 18653.64383 21873.50926 20037.27522 20759.45881 19806.2879 18904.1972 19085.77742 21236.55611 Phenanthrene-3,4-diol 1796.957083 2077.249866 1385.375829 24263.03585 33301.71482 27820.09424 53046.8658 25864.53546 22147.44752 21585.83768 16560.29334 21599.00065 27253.3936 31734.30949 26003.51261 37161.89402 24622.89718 26112.96171 25217.25362 26503.62735 31536.09741 20420.22606 25656.51179 11306.20537 19872.16381 16102.31222 23426.42188 Aprobarbital 76355.07032 87154.15315 68191.306 81027.08877 63420.82968 74762.5251 94078.22982 64388.91139 73972.38506 69982.70384 75655.47389 164399.0223 70609.24665 64383.27033 80328.03153 82072.5455 73963.04174 74957.50747 72929.44626 74399.03573 84583.83059 78520.79577 67880.36346 102532.983 62271.46666 43134.95318 58029.17235 Isouron 69700.11501 73174.41281 67825.15955 50732.67206 52372.71663 63067.26227 53660.40582 52757.56655 53463.31852 63756.31891 62184.83905 64003.91367 51298.18008 57697.12094 56752.32073 83782.04036 65646.23097 64827.19132 63404.62826 64374.08617 76032.46299 61468.24724 51218.85207 71935.3859 53227.41222 58096.394 50958.225 2-Amino-5-(5-nitro-2-furyl)-1,3,4-thiadiazole 0 82.12393797 0 13187.01569 14593.75002 14285.60804 12414.21018 12863.74088 12459.07315 12596.43277 12370.34983 13674.51995 14295.40135 14314.17295 11630.97585 19355.23173 13839.88535 12098.28281 11678.87463 13284.03166 14474.77509 14026.39105 12392.25928 11489.89371 12247.78247 12175.63834 12706.69145 Niridazole 499.6520608 255.4802055 264.4387971 880850.3164 724939.134 780767.3243 872311.8594 726319.243 708259.1909 1274809.077 1167313.772 745884.3365 903103.0534 936498.8843 869786.451 1188534.645 816426.8119 936932.7579 868448.0284 855265.4761 813863.39 822556.6929 871474.7988 848037.4434 862564.6123 809631.7924 919643.0644 O-Phospho-4-hydroxy-L-threonine 508.1609316 504.8151174 185.6009973 57867.76561 45030.8313 50000.30705 58941.96704 49558.18083 46102.04795 85684.57657 75995.83665 49250.64323 60918.03195 63697.28557 55883.02187 77929.14787 53625.94074 61310.9188 59453.71543 58214.83047 55496.68919 54481.7596 59225.35956 55393.90033 58520.22831 50400.32158 63213.47484 5-(3-Buten-1-ynyl)-2,2'-bithiophene 0 0 0 14744.66111 13336.99787 11714.40672 15912.11188 12928.50849 12830.15732 21069.74874 17297.09015 13600.85696 14496.87322 15382.74357 15221.27333 21079.49534 14634.96522 15320.82771 14686.08239 15292.94823 14963.17265 14300.87995 15570.64422 14652.347 14422.75564 14108.16915 15491.63241 Benzo[b]fluorene 870394.8129 915561.7365 848843.8066 717383.2276 729355.0676 822019.6049 734689.709 814553.8036 769143.9573 868923.178 766351.5908 825871.3555 769051.4451 824918.0353 786725.8647 1172162.073 906346.2584 863494.7923 860103.0762 833870.9441 980821.0804 906382.7518 752870.2951 947397.6636 760126.3438 841871.0548 761191.3957 Glutethimide 75874.49606 71435.21414 71776.36598 59332.1014 60791.43447 69526.75782 61779.10295 67156.07792 64552.1505 75696.68611 72765.16882 74651.47338 65787.4229 67143.74003 66503.74257 99571.72431 74459.79545 71480.31902 74365.0253 70597.16912 79198.92438 76837.99812 62143.64038 83553.87508 67102.72982 70147.5361 64357.22722 delta-3,4,5,6-Tetrachlorocyclohexene 382.7898027 157.422698 506.7311001 16698.1888 17546.71108 16221.18561 16746.57671 17265.82676 15052.81841 19310.08216 17507.61286 16695.62148 18378.83281 17538.88379 17626.55613 27798.76852 17241.27747 17689.03245 16601.83411 16915.06758 16776.45837 18809.54805 15957.00814 17843.28874 18016.98204 18978.64849 16652.57927 4,4'-Biphenyldithiol 529.5024162 329.2287894 596.617232 135944.2237 148030.7315 154215.8499 182620.9894 144181.4238 166703.7845 118856.6248 101117.1997 126629.6838 134679.9095 151551.1592 129162.2393 215256.966 141026.4113 153810.618 135470.4348 132599.2935 163969.6235 121106.8377 150992.3412 100060.5 131941.0911 134194.1701 133824.5929 N-Acetylserotonin 12718.22926 12019.25471 11802.62029 9895.660991 11671.76093 11519.12605 11149.6937 11178.74227 10863.62923 13191.59788 11027.24829 11724.19136 10344.00314 11465.54227 10703.88393 14979.48684 12709.68619 11883.25612 11174.17884 11545.28352 13219.8294 12810.31233 10832.00988 13731.27251 9836.567731 11360.92991 11454.03854 D-Lysopine 0 0 0 36637.08562 37772.19093 76582.011 35088.50765 42767.35651 43671.47124 39986.26022 56281.63878 60978.15859 56935.48938 44115.46723 62899.96444 61866.38431 43549.64836 44562.03832 43845.55919 42541.54558 34294.80225 31551.90391 44661.98598 26176.1575 38150.1383 29637.11225 39230.76262 N(omega)-Nitro-L-arginine 57220.43595 62834.9522 60778.47786 44038.11338 45421.77145 49268.71929 44677.88807 45425.07965 44315.33037 42798.943 46194.37988 45956.34884 43333.65827 50798.95955 44254.40215 59023.00816 39903.30884 41123.28639 40728.44532 40407.59519 43782.49761 46219.63652 43642.34117 44788.49827 46474.27372 43202.5436 43233.45732 2-trans,6-trans-Farnesal 0 0 0 17640.50499 12368.01485 14433.03126 6896.874944 17759.54002 44621.199 10349.07421 23021.7258 14146.85463 14399.28493 8966.635505 9985.310944 22887.29684 14271.53786 15650.88336 14789.71846 15284.82276 8456.883084 15987.59187 14386.45335 22410.46328 11638.41716 11883.21888 13051.82854 6-Hydroxyindolelactate 0 0 0 16616.56061 24679.68996 23763.13505 24657.80401 13676.72261 13157.63505 8892.626982 9392.673546 6382.0995 10517.99887 16169.16487 7354.047145 18919.05169 13693.064 13783.64191 13576.25408 14491.85191 15095.90514 11285.92787 16553.96411 4956.475791 11322.46958 8320.467975 15203.2423 Apiole 0 0 0 21073.06844 25466.9651 22579.22101 26275.80931 19503.69434 20683.05821 23260.20035 20105.24935 23055.10403 21679.34175 22042.90962 21738.50172 33170.3471 22221.31226 23175.34195 21085.25923 23914.78973 24086.15856 22649.321 23276.94466 18344.44861 23245.48623 21916.99307 21113.03852 Probenazole 0 0 0 1352.903082 829.8805323 3834.655247 4194.239971 10283.59256 11499.3191 10769.7436 10262.51245 21998.04082 11166.89277 1454.78153 6701.196791 5611.143602 6086.615516 5985.813657 6513.11946 5626.047133 1240.898026 2207.233888 2525.824283 3264.698203 12287.9124 5067.130079 3518.956084 (R,S)-Tetrahydrobenzylisoquinoline 47103.50649 48587.56977 48146.12385 24892.43256 23899.82585 28176.50414 27926.37451 24176.57504 23350.31611 20663.00999 21585.77653 25294.78387 21676.36184 24751.02483 22564.3088 36472.09911 24476.27677 26062.2589 22931.62018 22722.55704 25346.74778 25518.49603 25025.4411 23817.75136 22893.87315 26512.98242 22355.58603 6-Benzylaminopurine 1039.399647 933.1041448 771.9591315 9855.079075 10043.42415 13488.65647 9352.549839 11700.72699 11039.50954 16531.47807 19616.64126 13176.69514 19454.95467 13050.8119 16156.45906 20420.81986 13746.54885 14009.97139 12935.93953 11843.22958 9576.68961 13657.00178 11876.54833 15536.00558 21224.44016 12715.5836 12632.54324 para-(Dimethylamino)azobenzene 31043.30713 33669.78888 29581.97734 23913.07577 24319.63353 27137.6193 23935.96058 24849.22216 24857.04092 22410.24594 23704.02931 25603.78475 22660.8465 24851.92844 25152.88705 32602.21059 24272.18114 24230.33929 24091.86124 24347.80864 23774.39179 25054.95263 25849.87168 26741.38044 25103.72896 24558.3483 25158.42615 Terbutaline 271.7353033 147.7404732 0 5694.367999 9185.442248 9137.722844 10064.32472 27665.93859 9429.556899 35623.12142 59370.25553 52251.37075 20974.75438 12499.50381 9928.594922 23432.79368 16899.09947 16629.52459 16972.47821 16987.76016 7979.006103 11234.55887 9127.362813 15324.99029 27693.55276 13257.84554 8808.350266 5-Acetylamino-6-formylamino-3-methyluracil 8609.928826 8699.600617 8227.884782 21042.65057 26130.65386 20213.06907 15372.72632 17569.11557 18150.21461 20736.4288 26939.11824 18375.50071 23596.74023 22471.79389 24100.46134 25346.96222 18524.56434 26170.5476 18896.5565 20809.05566 20252.77397 17595.02959 26255.19399 13725.59137 19711.45519 19463.03903 22265.44462 4-Methylburimamide 14236.71154 14531.73978 12185.55767 94096.6191 221085.2861 208026.1858 201912.739 168857.3802 109003.5604 294184.3095 319168.6597 214597.6274 249225.8932 302816.4581 199028.2299 297527.741 249457.8507 254874.8387 249209.9319 250470.57 270236.1435 387369.4354 195479.9163 219467.356 322728.0172 420079.1067 218024.7401 Deoxycytidine 0 0 0 16133.32529 15494.77384 15144.81554 15758.51622 14772.13058 15342.71332 19579.59304 18309.3734 17270.71544 14071.7972 16367.08829 13580.72541 23541.67789 15751.09811 16219.84583 15958.03638 15810.424 15281.46175 18208.60185 16062.58411 15571.19569 15724.84689 18518.43612 14856.84502 Ametryn 2467.16618 2641.23477 2171.822322 12413.4048 29160.7228 26434.64383 26791.8489 21956.10426 14422.26805 37227.26751 40097.20823 28320.32411 31974.15567 39525.87626 26592.88556 38156.55823 31573.54724 32972.47216 32296.73301 31459.05066 34718.86492 50470.46193 24588.36323 28142.87475 42929.6632 54237.62959 28780.49417 Traumatic acid 92793.18672 63053.87099 78659.92647 25965.83881 12745.45658 21982.1632 22904.11387 20220.24433 15713.6558 25098.06259 36469.66085 66145.15769 24413.37095 22385.92898 26543.45948 23444.01593 20613.71113 19343.67777 20656.54136 15743.74849 18649.36915 21744.84975 14225.77956 64246.06792 21703.56275 10973.3292 10553.87424 Pronethalol 0 0 0 27632.49483 24235.7446 32083.50751 18047.15193 24658.92858 24279.02067 24924.62112 34021.60415 22504.72633 19465.16452 31622.14714 33818.76691 43134.42819 29357.79679 30691.23288 27557.69682 26018.29196 24511.56243 26107.74012 25956.40956 50950.05148 22379.56199 30078.93605 52754.96122 Diazoxide 428.9333219 659.8525809 604.3078531 51481.56293 40730.13849 47187.5055 55771.53166 39333.88479 51551.54635 63526.56078 61556.18026 45123.86333 49012.51212 56296.20344 50625.01455 72966.53488 47370.49144 55428.20234 50678.87345 50398.34775 48255.57526 43649.75743 56419.56755 43146.90947 45202.36119 45252.69577 48927.00702 2,4,6-Trihydroxybenzophenone 53064.66642 52741.9913 48774.29389 11178.99218 8022.490263 11210.07613 10166.61282 9187.081214 9271.877033 13401.3734 9271.758458 11398.33101 11940.18911 9493.277791 8969.064046 10975.4966 9937.638528 11273.26678 10375.59873 11755.55797 8741.226745 8615.525973 12298.65089 13253.40696 8853.830088 5829.270213 11834.13342 N-Acetyl-L-2-amino-6-oxopimelate 19000.53869 18399.43953 17259.45119 20997.36798 19115.15712 21856.72852 21052.25038 20076.67632 19876.84769 18608.70018 19049.70033 18383.12647 18131.44038 19292.42826 19105.85186 25479.44652 19047.95117 18888.5797 17742.91792 18559.0641 17155.58108 21001.35667 19531.20238 20652.74722 18953.47055 18958.76345 20062.7423 Pyrene-4,5-dione 0 0 0 18051.51386 42082.5503 29632.25934 28420.202 38901.39182 24539.14308 48219.61571 56053.66044 24960.30184 51383.21924 32425.7247 24763.32346 51884.80938 34924.26749 36697.17982 36721.06996 38349.45826 18815.29171 28938.77325 31444.43598 22912.74541 55153.6174 33764.1092 25825.42575 Goniothalenol 35929.59184 35886.75013 34920.58891 29706.24285 30247.29606 32641.18148 32693.35156 32912.58969 34066.1962 34498.57575 34188.02744 34055.59095 30938.15739 35113.61722 31855.94273 44617.32589 33445.39761 35199.32195 35513.78217 34301.67398 38081.50404 34698.06047 33257.32133 37938.9831 32415.27473 32921.46647 30185.73096 Alantolactone 152.5260783 0 0 45285.56493 50335.6906 72796.90222 49055.46011 50583.82779 47510.38423 67443.17664 60751.37451 86155.74872 97818.96406 67759.10583 58410.67736 72215.34297 57230.0041 54841.068 53686.37556 54104.53685 79575.31698 56993.03141 65487.77438 42191.13154 65140.11688 44168.02337 54276.66618 Aloperine 27243.085 23468.47312 25182.57289 11013.47798 10823.94525 11561.08882 10781.10702 10226.48623 12210.22189 10676.21016 10340.51029 10985.36468 10377.82846 12403.52534 12461.35919 13654.20814 11877.81189 11433.62103 9955.32379 9885.341242 11538.39316 10688.49485 11373.44444 12285.23853 11163.26398 11745.91722 10029.60917 2,6-Diamino-7-hydroxy-azelaic acid 227.8698606 154.3300253 79.03095488 10002.62478 11194.74518 11969.63402 9545.845531 11100.66684 12838.86217 10638.34405 11304.50906 11801.07707 12034.82607 8504.689963 11347.00936 11397.03175 9861.01155 11080.01323 11335.35147 11090.76647 9952.708312 13068.13478 11401.34968 12451.2985 11442.25399 11967.74008 12080.53631 1,3-Benzenedisulfonamide 366.7585912 194.6119742 409.0173404 87502.99973 80891.28661 86940.77145 71799.57498 79499.85047 69958.00353 78624.06309 78709.15979 75694.9578 76469.39923 83296.66517 77108.20638 116416.131 81196.06369 76217.86002 72437.87281 72899.7515 71348.30991 88100.1632 71265.54845 98674.36765 70683.92743 82929.69944 81535.32069 Agroclavine 824483.4562 807608.4367 821799.0962 522024.7811 553532.6212 586915.2142 556585.3447 555432.415 551797.0587 610911.8553 606217.1794 620940.5567 537147.9442 588634.088 570111.7768 778276.9811 603808.3951 617947.3879 582465.7589 594573.8946 636577.4101 649176.1733 556908.7642 657685.8452 565598.988 593717.8091 574620.4914 Isoetharine 92319.37666 91333.98232 88480.07261 57373.21353 60077.83597 64313.8317 60440.97212 60803.13202 59080.20058 66271.56043 67224.20177 68612.76409 59995.06279 63121.66104 63056.56647 83035.30718 66471.0809 65862.02616 64296.21025 62683.527 67425.1305 69597.3409 60669.68629 70643.11434 61887.29358 66598.68572 62379.47168 Cyanazine 0 0 0 14466.27422 16457.86838 14479.09959 16959.59501 12997.77502 13374.83538 15776.70763 13038.14253 14378.55736 13928.32243 14667.10342 14253.12042 21461.83548 13703.98417 15521.36372 13462.97478 14038.16778 15338.2751 14960.31905 15220.48259 12429.28171 14458.28318 14659.18664 14401.07638 Pirbuterol 13565.65597 13309.56126 14377.567 8583.054624 10062.10977 9994.667044 9612.236058 9735.331169 9796.567887 10636.47555 11093.21613 11047.30181 9920.075838 10550.19742 9361.048882 14247.43414 10571.34623 11278.21201 10419.79046 10089.33759 10225.88824 11439.27936 9664.965613 11410.48068 10285.72875 10458.70389 9271.55636 Benquinox 5501.549733 5400.153322 4635.259714 22500.9768 18546.89137 21058.99671 21457.62306 21085.19703 21319.28797 9233.374081 10604.76593 14337.78137 11909.56103 15656.30201 14370.10415 16804.75843 14805.78527 14077.86284 14550.40157 15024.36087 15131.07267 13785.96117 15214.12171 13007.63751 9616.213385 12943.55688 15275.44836 Bisphenol B 20237.23086 22556.60085 19422.56921 14531.15383 12705.26078 13306.76153 14173.94796 12596.36148 14213.8566 12945.74052 11787.14648 12307.58651 13207.72908 14464.94168 14818.58028 13563.94686 14759.30458 14986.5218 13017.53403 12857.63025 12975.48037 14828.47782 13366.92238 13103.37879 12916.27177 13972.89431 14644.68022 Lemobiline 71.73147941 0 90.52043663 0 0 0 1044.379641 87.1291791 83.79255454 77909.52267 68313.83217 19012.06766 9957.440865 17104.12215 765.2717904 16090.57271 14360.88365 13717.39514 15162.49921 14043.76816 15044.92434 21111.9961 17918.55113 10819.31779 5762.105704 9621.073255 13425.01833 N-3-Hydroxyoctanoyl-L-homoserine lactone 17228.90163 18138.29353 16544.33023 108844.903 251732.5249 240095.1499 227400.4105 187724.4619 126495.3307 327732.528 357655.1397 248745.8743 274222.2735 338650.2235 225982.8384 338976.3399 283559.3433 287861.8397 280616.7318 277417.106 303216.7176 418866.1691 218784.4008 255127.8423 353521.9986 443854.9296 242733.2515 Biotin 4712.359069 5283.095934 5507.37016 7799.614788 9106.190928 8389.709116 8199.73977 8669.192571 8516.201676 8573.438814 7960.855393 8291.623289 8757.704195 8525.262203 8147.845168 10902.23247 7667.26907 8346.16938 7522.176829 7627.403428 7650.079035 8350.751029 8262.742641 8771.88824 7489.210303 7997.068113 8606.791934 Arnebinol 2921.179501 2722.959674 2361.652711 14837.98326 35201.75171 32013.2402 31597.01618 24272.00951 16655.90286 43103.02045 48089.6075 33393.22042 36370.55439 44350.74099 31136.37226 45661.94603 37842.83106 39210.39438 35996.34063 37018.04734 40784.37155 53852.96096 28645.22253 34163.10993 46668.94534 60593.25001 31515.57155 Isovalerylcarnitine 484.9112196 88.07361485 849.7863157 64560.13248 59164.39886 84296.79994 49107.28065 47515.50064 46078.02637 65628.09204 77073.04474 83411.83262 82205.77625 47420.94807 72023.71042 73396.78208 57031.56734 56618.42292 55696.35275 54694.08815 52790.04613 46887.44931 55813.11983 28623.8439 64083.5757 44520.77299 41794.25579 N-(4-Coumaroyl)-L-homoserine lactone 82.93280356 0 0 8232.2862 10743.22294 12356.70951 11089.32766 9211.397625 9082.004579 9177.893472 9345.930895 5041.939815 8746.547366 11135.61924 5330.197072 10710.68123 9630.333252 9756.745713 9332.369107 9065.962547 10364.09457 8246.68544 12971.28742 5566.668945 12176.77903 8055.922067 12695.64938 1,2-Dihydrosantonin 0 0 0 19048.50669 15364.45396 19764.84809 18324.27172 18627.7053 20649.46725 19763.54589 29432.86338 16815.31088 17363.56668 21163.35266 27060.68291 25951.49746 18431.06825 17714.54689 17170.87707 17495.11691 22826.06008 26176.15516 21590.92888 22113.14439 34623.01519 20609.57294 29213.63229 Difenzoquat 2989.145247 3235.005575 3635.900585 25389.90086 25582.11237 25238.54362 19967.02081 23518.08709 18464.98482 18351.35449 20187.04654 17666.21461 18041.77824 20205.89571 25818.228 36188.8851 22930.08888 25096.1662 22857.75781 24758.41863 22849.93589 21873.78375 23876.7842 20500.68681 24638.87102 23026.28039 25512.17016 Lophocerine 26887.0115 26174.76096 24019.78132 11598.93726 11614.95405 11968.99478 11883.21353 18854.51626 12239.31394 19561.50793 42638.29489 39571.08519 11798.40714 13863.38414 27178.85823 23846.84261 20488.04474 20183.2288 19852.50013 18315.45464 11414.63134 12070.87576 13352.87949 63115.24797 11663.86275 11016.47238 11861.23271 Morindaparvin A 11303.95684 11666.71296 10240.87227 22903.85821 20066.27744 22530.78142 19694.61026 21365.63453 20768.174 19483.40217 20139.5708 21428.65673 18334.6723 20357.49162 21537.88365 29309.16511 21143.55014 20962.63785 21327.85198 20173.62452 18638.30692 22071.11733 19461.16865 22277.27342 18783.15835 17646.16622 22798.87629 S-(4-Methylthiobutylthiohydroximoyl)-L-cysteine 35675.88906 33317.30065 30686.48692 18999.60944 28217.38242 23989.79673 29400.40097 31948.83809 21848.81245 28924.95885 30263.44931 28467.45737 30547.44334 27075.55314 31295.07186 32258.05653 26991.46553 29159.65992 29140.66704 27614.65859 21845.73893 28441.32401 27750.18779 32002.0351 30978.49086 30061.04249 29124.76187 Cimetidine 137493.7243 152118.2623 144824.7523 83540.54103 88343.81256 85135.96804 86757.14004 84682.69735 80819.81336 83517.49598 88957.23399 92589.76299 82055.62256 88736.78309 83842.25337 111578.827 88467.95259 90804.78204 83959.33012 86121.06638 84510.54071 87780.03358 82226.59982 96199.16661 86526.51476 94813.15668 85473.47691 Hexazinone 10359.23911 10595.28861 11538.41508 8196.47632 8169.752365 8941.536467 8851.552153 7881.15482 8542.957882 10877.13921 11724.79018 9751.688679 7953.228458 9448.111918 9726.231415 12969.64275 10314.53311 10652.88596 9403.705925 9880.727339 13271.09523 10339.10437 8336.996783 11298.65633 7874.486763 8102.33744 8525.160326 Penciclovir 15810.37647 17887.90439 15966.66146 9199.213557 9333.464917 10678.55027 10764.98853 10056.36298 9629.124285 10114.26524 10479.64824 10845.1486 9556.580725 9618.076511 9210.417303 12744.3248 10242.63297 10898.70631 9401.012212 10561.20376 9638.860076 10526.04785 9670.938844 10533.47632 9945.790153 10699.55666 9220.749957 Diphenhydramine 396913.4217 408884.0379 408653.403 245162.8359 258157.2262 275345.5863 254145.2717 254158.2624 252949.7328 280723.0353 281131.0018 290101.7671 247981.5 272798.0957 258401.0954 365480.9359 283025.6694 285154.4117 270080.3689 273246.2324 298932.1876 295389.1807 256123.1605 307799.6717 263304.7193 282193.7017 264821.6758 3,9-Dihydroxypterocarpan 0 0 70.81090587 11726.78129 5666.040778 20706.30444 5412.933247 15188.3118 12488.45411 27404.31445 17365.11986 15710.25567 15284.99715 5640.100665 9205.830851 20000.96103 12217.63116 13321.26891 12301.07789 12966.05207 4940.305757 6073.834543 9198.181226 25276.49345 23385.96462 7058.304072 6730.433303 3,3'-Dimethylbisphenol A 0 0 0 37981.34435 42018.5967 47111.2881 26864.00898 41189.0325 25704.83719 23030.36738 27071.21735 12306.84934 20512.92771 15087.26184 25085.56451 46799.27735 29835.30902 34209.92403 31028.96125 32375.83418 27662.42051 28350.93666 24586.38688 20161.60211 53570.11739 35770.09145 26717.38655 (1-Ribosylimidazole)-4-acetate 0 0 0 30308.36554 27526.35779 30105.52747 36721.57426 29017.44892 30166.33936 16339.00876 22221.03817 23686.70306 21727.12382 24192.34531 33375.98763 36714.33207 25633.83326 30495.35045 29322.36432 32416.64853 26827.79181 22560.94135 28428.71626 21742.68102 20733.97604 20757.32793 26195.19533 Kokusaginine 83043.37981 82622.95044 89465.98549 79357.62817 71150.46497 74942.30909 73300.77046 76391.68641 76028.23201 69693.89979 67958.18624 69828.40376 67705.81322 77751.46215 75277.45888 94679.7265 71977.52167 74398.41816 69142.65665 69000.47178 71323.1205 67525.85724 79675.84236 77554.21244 82447.57208 81045.45775 72931.39373 S-Methyl-5-thio-D-ribose 1-phosphate 438.2462526 200.8875143 75.79330165 26724.58317 31516.40451 29246.87498 33505.30859 37810.58917 26903.36493 17737.42724 17324.95347 27784.56405 20649.296 27993.23952 28108.79067 41451.1528 26737.61161 34729.86042 30427.98788 30009.41771 31273.76573 26780.98708 27689.35265 22406.15129 32734.94209 31868.23925 27861.89883 D-Galactose 6-sulfate 0 0 0 17573.14136 21329.36966 21430.19704 16882.01428 16148.39896 20324.14405 19269.1888 18901.97393 14919.95702 22742.4256 26869.13103 19763.05637 29881.45305 21065.23363 20024.63449 20013.01308 17267.64589 19966.3915 19485.67334 21654.03221 13616.53676 18838.10772 16994.12377 21679.12743 Lacinilene C 7-methyl ether 2434.023529 1346.582975 3884.057955 146038.6475 120936.1744 158007.9318 130432.2553 96666.52622 93097.97347 119798.9906 141264.2049 107485.8937 107954.3187 108390.6211 165365.9057 144935.2522 113228.8034 116065.9411 114287.5493 116174.2105 86461.40927 90970.28738 94984.34018 87501.60587 135973.4172 100134.338 68911.6868 Oxymetazoline 0 82.95135211 0 6731.398949 7936.618016 7499.850287 8477.459176 6477.416497 8257.538406 14203.97965 14716.71805 10124.98799 19075.10851 11606.97153 9342.229999 12894.95097 10502.83396 10408.61671 9901.049069 9472.447301 9060.515751 10615.4972 10684.66501 7752.426458 16399.04926 8262.350625 9165.263425 Heterodendrin 0 0 0 33357.294 21028.75969 27294.53239 25421.33816 19801.71691 33656.24516 17696.19007 25082.44121 28089.99084 13123.29006 30485.21153 42569.83042 43475.37324 28316.66818 27489.06457 31193.31727 30729.13839 27520.4503 28347.64831 34498.92029 46151.68862 15546.6416 21177.18233 50669.46991 Phenindamine 0 0 0 20512.28593 24269.33871 33232.75576 21880.44675 25498.05988 33875.6786 30489.09134 39966.05904 37536.34489 46951.07925 27653.81802 33312.20525 39554.27262 27070.5165 29634.04724 27719.39347 29620.41912 23981.98225 27203.08915 30849.21631 25296.66323 41045.79215 21687.78754 30198.49149 Cinoxacin 539587.6853 537641.4888 499571.5716 232624.1543 166791.5197 190392.5663 178636.0912 203497.3104 217455.4679 132673.6348 123856.3548 188234.351 144760.2826 134651.5475 196215.0411 202953.3135 153560.1843 153274.9349 163949.13 162924.6059 131549.5215 84663.26784 185738.43 188239.363 115797.0373 59190.58431 169850.7583 Streptidine 365.6056621 152.8526848 361.782802 17177.54299 16182.71348 18507.70023 21201.1149 9375.889605 15078.78752 10251.22259 15228.07606 17580.84395 12574.35005 21323.03098 30665.90848 28956.38721 17520.97405 17675.6109 18476.96504 19336.68218 20011.56537 17169.67342 22434.92936 6563.543409 10609.6318 14914.39764 27905.88341 Gemcitabine 57543.05709 55564.06545 48205.85472 24382.32395 17258.16663 20197.76468 19520.92526 22252.99977 23942.7358 14877.31368 13536.0248 20513.30966 15221.77321 14837.18489 20551.35839 22687.37111 17932.53205 17163.61446 18137.60215 16034.08502 14348.89572 10624.68752 20143.34349 20476.7421 13259.64592 7051.039132 19500.87746 Furofoline I 0 0 0 27852.7292 33623.6229 33501.25894 54269.91136 31400.21297 30692.71568 22564.66967 24657.7824 19901.27804 28513.29792 30254.07976 20703.48708 45793.76556 27812.53551 30423.44356 26997.42283 29600.01777 32994.19408 27055.14878 31252.59998 25153.89598 34212.49538 35433.78928 28900.0588 Mirtazapine 8326.918411 8338.807654 7560.402407 15118.08671 11929.69317 13207.40777 12086.81266 13519.34447 13754.59324 12320.56681 13964.73759 13738.63866 12486.24262 11525.02853 14247.972 15533.37727 13915.22291 14790.67598 13356.89799 13338.17044 11064.76585 10702.17054 13839.18442 16672.50497 11004.07518 8937.385819 12533.82316 Methoxybrassinin 565.0293318 306.2381408 434.593163 22413.69356 20926.92226 16975.58761 23689.88829 21197.97575 18496.55615 27966.1258 28174.60933 21151.16147 21705.46894 19491.85191 17557.36276 31839.85912 19546.40703 24707.05156 20873.82632 22951.78691 21779.50086 21676.67175 21670.84417 20862.86737 26070.83302 22551.30898 20745.91103 Elaeocarpidine 50402.71851 58421.74051 44591.0855 49957.02829 40502.13668 48064.19099 59769.10622 39918.55052 45657.24857 43477.92957 48451.6221 102557.8134 45230.59595 41322.8018 49155.97333 52127.63296 47840.55212 47906.4629 45698.44944 44898.56051 53615.69722 50855.20722 43328.92903 66418.603 38019.3232 28188.71681 36998.01957 8-Azaadenosine 0 0 0 77134.99768 56624.17963 114043.4932 118555.8223 59894.0168 82255.35404 97171.49573 57926.6513 105152.52 64105.97207 203260.4921 98921.12132 176397.9882 121970.8537 125639.7708 124568.9309 124274.2732 123309.7254 137175.7126 115341.8746 141744.6529 145044.0692 300747.9297 168785.3764 Fenothiocarb sulfoxide 0 0 0 8970.21705 6510.772561 14308.89775 14899.94657 7540.39401 9852.842495 11653.18197 6578.771053 13401.50322 7927.238552 26501.50906 12371.83723 23584.93818 14706.52665 16004.64867 15532.37604 15180.85105 14311.03691 16590.34659 14575.1553 16901.79782 18479.39417 35873.17152 20769.8186 Strobamine 126838.2666 137468.3219 132532.7886 73660.90299 72220.51892 76874.57396 74844.98746 77908.14704 76709.20229 76173.45903 79923.60522 78786.90707 72856.14902 78339.67113 71352.90812 104496.7855 76963.84355 79045.34749 74098.20589 76499.7828 72280.46481 80883.50279 74063.95962 86848.53556 77868.96662 78625.50657 73885.70567 Orphenadrine 22007.78327 20856.14132 20784.23024 14924.90758 14480.58641 15568.72856 15932.24964 15764.07622 15176.64571 20452.96954 20786.15314 17889.29834 14712.17319 15628.90519 15965.22494 24966.80423 18506.39719 17645.19585 17801.21391 19611.17731 23163.71411 19690.895 14760.0649 20427.24963 15571.5015 15959.40902 16446.03072 Hypoglycin B 1947.675321 1799.146498 1175.97513 23692.54059 29980.84441 24515.72113 24523.80925 14691.69928 11537.57194 14183.04092 13313.9123 13383.836 13473.67382 16053.30017 25609.86241 32989.30302 19228.34088 23567.52911 22210.80377 24229.84265 23807.53456 17376.8457 20179.49884 12316.17818 20780.72102 23668.39636 25792.63378 Apoatropine 5296.498713 5811.126278 5096.948954 30875.34879 65280.53101 61928.05318 57128.07655 51665.10934 35959.90877 86114.87925 87638.2455 63355.7208 70182.17279 83629.739 60091.52756 88254.28581 72452.02307 73893.04322 71839.331 71683.84633 78130.88529 105249.7468 57411.96712 66069.20513 90897.84172 115892.8602 65093.79739 4-(3-Methylbut-2-enyl)-L-tryptophan 1289.496078 2095.435038 1472.288252 4172.517571 8934.438644 8697.583066 9260.530054 7633.142696 4977.773883 11008.98477 12485.17462 9290.722128 9898.109081 12611.07317 8536.998568 11975.26753 10870.63746 10062.76854 10062.4344 9888.175832 10856.00868 14857.52081 8147.162998 9128.740997 12635.95569 16286.80271 8673.490172 6-Phospho-2-dehydro-D-gluconate 0 0 0 17608.65792 20952.45799 20899.823 22508.23883 16099.12402 20101.42089 18235.03315 20929.20241 16089.51306 23305.49061 23755.81106 19618.12861 29094.50907 20021.48209 21268.12383 20836.48829 20737.21301 19744.91104 19254.02553 19971.43757 12771.62127 19950.38892 17628.80569 23218.72617 (5-L-Glutamyl)-L-glutamine 203.7143055 0 0 6778.059274 11961.31555 11981.7869 12913.74644 14368.49156 13856.61738 17918.48402 17947.18875 11513.86979 23498.68185 19104.93935 5993.701291 19304.35157 14581.38144 14691.40843 15394.24076 15968.45269 13394.56586 11957.13613 19640.21402 9201.561011 34146.99597 16439.85971 21793.35259 Glutamyl-glutamic acid 848.0731177 987.2260165 188.3333029 1447.241569 4464.57083 4119.041728 3297.810246 7609.487329 6312.185573 8918.02978 10688.97155 7113.734138 5690.719041 3375.457664 5041.864816 12070.36564 10720.60962 11164.37067 10760.87897 10407.1087 4147.220055 7535.059258 5397.572761 5200.587661 5185.930071 5901.55842 4563.128087 Fenthion 259.9446914 153.4985099 0 26605.68692 31554.41598 30561.0088 31908.76057 19889.07553 31307.85258 25998.61336 25775.71755 20370.17913 33298.97585 38484.60916 28170.47914 44716.68894 29263.12025 27544.71023 28099.13321 28825.06903 28546.38368 28394.5725 30481.80969 19673.09708 27208.23149 24658.54049 31282.20827 2-Ethylhexyl phthalate 630.7155515 515.6787747 596.4930969 14586.43055 4737.048801 9902.2954 8153.174146 8532.745522 10590.68297 7339.567898 6730.541125 8322.278104 5430.410945 7872.515897 6862.044179 11022.50812 9812.798082 9003.736754 9557.816531 8977.086376 12825.72047 10928.4891 7758.164923 10347.78557 7622.535206 10060.61553 10646.6665 6-Paradol 0 0 0 17711.61756 12155.09217 19718.24717 8041.498205 14194.65923 17788.40281 15652.55938 21611.73399 22725.0769 16821.62674 11594.33755 18947.15053 22722.43155 16647.15882 17614.89997 16353.6736 17193.98157 13079.10081 18977.20552 16549.69614 28065.04317 15169.06906 16071.51389 19446.37817 Tolmetin sodium 0 0 0 38981.56262 31813.47968 36203.40126 25315.9808 24173.45134 80958.29753 28902.32909 23588.97829 34345.70663 23011.06974 38629.6074 34056.36502 67188.25065 43706.37688 44214.03118 42018.60554 39874.25365 40925.99746 46056.36494 63538.80219 39146.41733 30415.74747 36965.18762 39343.29561 1-(3,4-Dihydroxyphenyl)-5-hydroxy-3-decanone 15901.26499 15743.32275 15484.37145 23378.5355 28147.58882 25064.9137 23731.83183 26552.33609 12076.38246 26110.3641 24433.48243 13911.80468 17318.92326 18395.17357 16365.40199 33764.31729 21227.6706 21769.77395 21649.36065 20396.05241 19564.88869 18733.43757 16502.67782 20281.51273 33025.99432 25441.42386 17387.20767 4-Prenyldihydropinosylvin 291138.6581 285644.2989 282944.9728 186753.4246 200892.8403 205768.624 195918.3933 200134.9489 198165.4938 211069.1585 234325.549 226955.71 194729.1611 220279.783 204166.1382 274116.5687 208621.9446 209232.7675 206385.9275 206223.6238 209496.9449 223895.0136 197139.0029 225473.203 209504.0778 225303.8484 202002.5667 Amabiline 36904.7572 39507.48947 39778.23376 31069.35485 33416.50414 33115.43723 32122.26967 31614.34461 31194.38685 33519.89889 35465.69751 32557.79784 30997.36346 33423.13999 33318.32243 43716.73677 32651.46193 31217.23246 33768.75716 30588.28662 30606.29137 34980.28668 33241.62859 35433.23108 30919.67042 34023.59843 31205.34086 Buchananine 0 0 0 40182.21711 29376.45511 41416.75117 25769.5455 11286.95653 36942.45748 4225.624687 2090.126991 584.980983 5144.064609 32816.82488 30823.50906 37188.01031 25391.26394 24698.7747 24730.36868 25765.06401 30257.96653 25313.85595 27688.11329 14394.66373 25203.97665 21865.65292 34774.70489 Cyproheptadine 41570.15756 40427.26162 36092.13919 244063.3038 483008.3703 459358.2159 435404.5971 387063.6246 273366.8815 596472.7769 622826.8307 475897.5238 518081.4019 610194.6087 443623.5289 644415.9419 515865.4252 537244.2541 525945.122 518176.5863 559579.5912 717204.6037 424721.4182 489712.4992 639027.1178 769248.8889 468935.0642 R-Soterenol 5714.837038 6352.519207 6329.456415 13643.75488 15365.53455 15701.63494 14187.01119 15494.92586 13693.55369 14243.54763 13564.77301 14614.27753 13285.28678 14926.49177 15133.30902 16858.39746 14308.41129 12877.74038 15508.32951 14872.72883 14610.78952 16041.36434 15157.1906 15832.50704 14749.9043 14213.6908 15005.1037 Methyl 2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluate 88132.40658 99186.12319 74223.91002 111457.5917 79893.74536 96042.0943 123303.7191 89150.05815 93759.3258 89640.40699 100429.3204 213517.247 93974.47474 81269.05118 104735.3575 107896.5476 98512.67281 98125.41982 100196.6554 96402.1699 109144.2514 105664.1621 92742.89466 128602.2205 76335.47349 57300.54899 74582.64722 6beta-Hydroxy-17beta-estradiol 6897.145666 6882.574482 6289.622025 37929.82102 71937.89017 73427.5323 69219.10921 58481.38394 43225.17243 90139.52088 95152.42924 70313.98136 79345.88835 93762.82597 66696.2038 97682.49495 78809.12771 82344.92976 78571.23016 81292.48225 85007.11447 109739.3565 64598.93735 76201.91067 97396.24947 114840.5898 70114.35976 N-Succinyl-2-L-amino-6-oxoheptanedioate 0 0 0 9123.791158 7975.594837 14444.36964 17542.23261 10418.13839 8867.952007 14790.68725 9219.214916 13688.15449 8875.966474 20056.35281 12761.78244 18870.74958 14937.64406 21942.52585 18197.62991 17510.07896 17834.93932 15191.98158 14265.79056 16748.38911 24293.26333 46255.27429 22965.93533 Balfourodine 0 0 0 11466.45377 10938.77548 8107.06159 20298.27949 5513.056544 16844.58307 35432.7385 31694.08278 20501.67886 22011.36489 22148.70439 16657.53665 25911.61234 16922.27823 18777.68113 18110.01411 16461.39417 17953.953 17514.90966 16988.61412 12152.0279 21231.78502 9706.953513 24632.25886 Imazethapyr 0 0 0 9173.412511 12500.04699 11648.32056 16225.66889 10905.50872 11392.23451 15502.18147 22457.52641 10920.18803 18147.30718 17722.60204 9085.525629 17695.82188 12442.90103 13463.70596 12414.19757 12581.10692 8575.177386 10610.27835 12618.37526 7695.353632 19528.95105 6044.471663 12251.18063 cis-3,4-Leucopelargonidin 20094.98473 21258.88065 20547.54574 35870.61801 38353.07274 37405.18721 33235.62204 34851.59411 35676.66245 33243.13838 35756.12284 36057.30854 37070.52515 39032.06369 39198.79578 47918.76775 35884.9863 37134.66464 34512.31331 37522.77347 35320.14506 36390.08525 36640.60637 35168.79027 37440.8711 35693.13381 36800.04091 N-(2-Methoxyphenyl)-N'-(2-naphtyl)urea 32576.79437 34993.15597 32517.92639 246619.3152 416162.256 418350.3284 395553.409 415177.7718 281579.6451 483662.7356 493820.9578 364737.0979 454019.6677 502027.1503 395415.752 532515.6605 450805.1707 444217.7704 444678.8905 391565.6517 446282.1688 573579.6835 366379.2729 432791.4046 492445.4449 588675.059 398203.9856 Melosatin B 5414.398513 5622.304255 5485.596284 35862.35226 61227.82686 61304.59426 57510.6215 63633.70269 40990.80263 70306.04926 73171.03273 51973.93346 68530.64445 76006.26994 59867.39303 80892.30026 68788.70162 66786.07188 67292.61181 58920.60239 65171.26852 84550.89508 53487.0259 66270.57816 71489.03188 86116.83235 61993.7259 Estazolam 0 0 0 54267.46823 56543.43167 56160.57853 42110.51376 15696.91627 55443.63828 5079.611316 2412.667167 2457.161087 5856.111677 52763.59203 28114.50814 54700.70596 36305.98676 35353.0325 35206.95603 32078.57239 56719.6324 35726.74424 45278.9775 17485.66096 34908.67855 30160.15684 68306.20691 Aspartame 332.4067273 87.16859192 79.23615287 45079.28258 35752.08376 51303.41267 44746.38833 31991.48124 30574.64751 44306.59639 52984.49023 36601.21706 38415.07327 33655.42031 44721.56492 45817.07735 35213.89533 34326.40607 35807.82637 37027.79643 26823.65209 29566.84112 32823.3729 25332.34215 42894.54867 32772.47796 28618.56565 Aminoimidazole ribotide 0 0 0 8191.046034 7776.601035 7582.478581 6235.18258 2794.994253 8023.754154 1478.551858 757.0317283 597.5214421 1346.491678 7808.314759 4735.575868 8194.398832 5828.073772 5680.503652 5226.734861 5243.202062 8446.493314 5328.951869 6937.95092 2875.54268 5254.800324 4684.013723 9564.924749 Sumatriptan 21659.43985 21760.72634 22119.1377 15501.96486 16862.70198 17243.36651 16282.42585 16170.87523 16557.46342 16450.14707 16610.3038 17469.95726 14953.9262 18213.86311 18458.38268 21790.23025 16648.10432 16636.84967 18313.89062 17326.85409 16825.19815 17063.05403 16766.70196 18842.04933 16643.06549 16704.64687 16790.68764 Aspulvinone E 27936.16841 27344.39032 26552.48908 60535.4935 58747.67979 64217.29467 52865.91621 62585.87756 52903.84164 57451.06491 67799.38423 60178.62171 59961.1092 59687.58006 58930.35139 87368.39139 59288.91374 57324.15842 58617.29953 56319.12928 49268.68725 58427.90892 58409.1518 55420.07042 59542.7055 50610.80762 58201.87712 2,3,9,10-Tetrahydroxyberberine 43191.25725 46739.056 45483.4956 13092.89932 12600.30114 12126.58591 13608.00562 15987.7372 12875.22269 15373.23225 12278.41341 15045.15586 15232.34202 11133.73166 11714.69878 15080.64679 13733.28416 15037.80368 13036.77051 12187.81262 12451.1887 14563.4921 13425.26969 17438.87921 14163.91194 14015.77387 14891.92694 4-Prenylresveratrol 73653.02433 87870.28339 80195.32353 67258.94806 65703.63084 71790.46584 65786.61265 65414.42015 67572.9345 65688.76198 67022.2691 73051.16867 64486.56253 69124.02657 66900.15389 90046.88875 68906.58009 70046.89391 68324.76093 67721.72958 67402.02894 71388.09675 68608.31243 71972.19588 68833.60291 72759.28368 67580.06186 GA 10717.59309 12323.50149 11470.17798 9263.010202 9564.236221 10340.22383 9398.491194 9791.497858 9538.265562 9043.801093 9741.579371 9613.943486 9463.965424 10511.26331 9860.43673 12252.56067 9602.070187 9902.566098 10083.46943 10100.80635 8789.076649 10698.59529 9357.744672 10500.24937 9999.291618 10185.17941 10441.63973 Ethylketocyclazocine 647025.5944 649981.7741 645777.3784 408438.6827 436997.0357 462351.2301 419153.0899 426919.9784 424274.59 449481.7366 494229.3254 472281.7448 417039.5873 474764.7069 439929.2044 593158.2664 452743.6 451566.8182 440584.5728 441347.7947 445044.4555 470608.3078 430471.9989 483113.2675 442781.6765 477082.3093 425746.3249 Febrifugine 8276.114115 8844.773143 6632.5167 13571.89131 8357.593752 10401.3644 9371.619461 9577.187932 12783.00974 7970.975646 8338.519698 9934.728627 7745.961037 8315.036425 9659.770984 10538.00221 8944.805973 9031.885259 9170.959832 8804.037483 9004.060269 7328.988633 9714.092674 10078.56748 7831.294952 6607.140351 9698.328112 Balfourodinium 413048.4803 406257.0352 397195.0865 355175.046 370251.8575 390242.3916 367179.2888 407513.8793 355304.7138 391202.5042 425829.7838 386733.3485 375240.1201 395412.2382 382933.7583 491528.5065 382205.9661 398573.3948 385219.3372 369228.9158 381986.1714 435315.6018 366050.2372 430150.4089 370983.38 402218.8471 369873.5801 Cetraxate 53168.54383 51680.85641 51337.01884 43204.32166 48230.52392 49920.97614 46796.42665 51303.33527 47371.65262 51382.23479 51677.12701 49403.14205 48695.56599 54382.10173 48370.53996 63034.66665 49864.93733 49613.5442 51563.81496 48280.65942 50580.16339 56038.83965 49088.91228 55470.36417 49560.32197 52931.08414 47104.09688 2-Protocatechoylphloroglucinolcarboxylate 0 0 76.0282772 34067.55924 35606.46707 32088.42694 30691.46347 26030.60055 45951.82057 19117.68313 14283.21 9339.716223 23285.05087 31503.11857 33744.75944 42368.6297 33365.89052 33369.34563 32738.05768 29938.08828 33480.30251 32121.94132 39985.7217 26403.10964 32557.26799 33473.86027 40938.23261 Phenazine methosulfate 0 0 0 566064.7705 430871.7797 445855.9533 747965.4764 208658.0335 694619.9779 406684.355 301178.5881 542520.9757 422011.3299 862277.6714 538245.2477 977297.2712 551290.1156 577064.1806 562016.3066 555393.8279 953095.1118 535447.2775 819229.0329 248870.7226 422754.2332 302855.2803 673703.4193 Fluconazole 12683.82039 13911.92864 12295.36413 22003.86553 8668.754748 12712.59738 10682.43605 13619.74604 20203.54397 6760.776332 7191.280812 10121.67448 8097.766723 8079.302287 12224.365 10797.01103 8628.262598 9240.353841 8832.781368 8245.902413 8329.098359 5722.866113 12239.52462 11157.3763 6580.451777 5154.71864 9312.152064 Compactin diol lactone 121075.1113 111097.0219 110473.8238 48421.8712 50968.89187 53273.34004 50789.59351 55895.88093 54169.88303 56321.11673 54274.96477 54625.07034 54184.70598 55660.81465 54750.10278 59193.86456 52584.91827 50687.51685 52079.61629 51187.38139 52470.10727 51963.49331 55358.85006 55946.99573 51117.49293 51532.35407 51881.24675 Glutathione 0 0 0 0 2964.537553 1632.34547 2150.001894 1249.988549 5460.524828 17203.03986 13441.2941 8901.422188 13832.85599 6287.304478 10421.03312 20244.31153 10772.49597 9287.249234 12447.95171 12584.27884 8658.563382 11560.39213 11138.31114 0 8927.639991 0 12122.64627 Convoline 7625.930337 7941.060382 7696.20312 10168.25781 11620.85234 13384.77343 11302.40159 11393.04061 11056.86943 12446.8809 12791.4855 12401.40927 11854.56415 12071.6225 13142.82597 15340.51585 11191.43624 12536.03907 12393.67331 11589.97881 12734.78515 13034.39578 11785.64633 12824.9185 12099.25893 11426.99362 12013.59934 Indicaxanthin 51375.23816 49874.41805 47911.20976 16854.1961 16625.09405 16125.01192 13614.53736 12963.98859 14729.91095 11846.91814 13657.25403 20874.57156 20867.22309 21501.69399 8736.200436 23665.496 20755.35496 9470.67452 20263.24258 14471.81806 7810.14145 14959.40558 20109.99958 24345.28342 19418.51908 13752.83428 9111.897635 Warfarin 3922.348697 3478.305439 2925.550015 20417.44323 32595.20139 33667.81488 30419.05761 30267.31733 23675.7598 37034.07941 38383.3095 29179.14321 35487.79188 39393.04542 31810.99368 44104.74029 36405.35154 36534.42324 34606.27424 32682.78167 36642.79493 44043.88105 30672.35594 33352.27813 39528.41868 45694.07581 31640.09095 Porphyrin 24678.17723 23547.06622 22668.03137 12142.42676 12168.53449 13019.02353 11392.4382 11849.46412 11726.45632 11803.91269 11427.00833 11186.4867 11899.11599 12179.82397 11406.50715 13657.35927 12600.95739 11954.81658 11424.5895 10783.0767 12166.0957 12320.92836 11093.87211 12665.86874 10849.0668 11733.22685 11298.99298 Taxiphyllin 0 0 0 64629.3925 52318.52214 75798.53124 65909.77152 47538.0425 62728.59893 39362.05834 40959.32924 41819.68478 37240.53391 57228.21371 77892.77497 79936.14209 53667.69744 56257.52289 52495.7111 53533.95512 54668.09873 51562.30689 55407.94293 36527.97297 48280.71592 53158.07239 43044.49185 Imazaquin 1746.208145 1565.711138 1536.903949 24865.33882 27700.8206 29291.27692 24803.31902 30686.52543 24670.57915 27936.78925 27001.70317 26745.93958 26630.13107 28077.48037 29495.79794 33257.69675 26194.61788 27205.29932 27554.95203 24537.58008 25464.95945 28155.11047 26243.04096 28423.39656 27511.97 27134.67206 27499.92627 Spiradine A 17343.19563 16680.29776 17762.45691 9645.693952 11116.64075 13893.21775 11127.31291 9999.60964 11053.66606 9779.676923 10833.68885 11217.48386 9592.562855 12539.05913 11036.92404 13830.79331 11014.73948 10798.24329 10777.52813 11285.59628 11648.16657 10737.68046 11210.65995 10788.07053 10260.2427 9990.645933 9892.761578 Biperiden 8951.231356 9449.270519 5179.625882 10326.02474 8295.69524 8732.294817 13586.65614 9831.765409 8778.935749 10022.62341 10976.33692 17125.85188 9993.642837 7057.335525 10347.40668 9893.594181 9185.83139 10074.35322 10874.60089 11064.95193 11583.98738 9542.695031 10160.71366 11343.27118 9458.016562 6039.194936 9289.972757 Albendazole-beta-hydroxysulphone 0 0 0 26637.09561 25730.10487 27245.84897 40322.61079 23727.62859 27224.08923 16314.85829 19320.20086 20713.34342 19271.30094 26265.88767 26895.51224 35653.87242 23232.01365 25295.63622 25305.47833 25754.20136 29939.72903 19414.2348 28997.19689 17573.67903 17473.39773 18113.72072 23614.88668 Ethylmorphine 238374.256 281407.3434 256451.3409 193845.0518 202069.8073 218495.7196 188964.9814 195395.9767 199994.9366 198070.4481 204796.1778 213475.7278 182818.193 212634.5776 207018.0215 266494.4854 207103.5321 200718.4343 195986.5411 201947.5064 201627.7103 213948.5543 200080.3807 217319.6576 201974.8822 212090.2968 199157.4097 Pergolide 30880.12651 38089.15449 34925.81517 26338.97826 27270.04212 30028.52019 26714.51326 26626.82835 26195.83291 26192.45292 27066.62505 29516.58807 26342.88892 27607.57235 27782.42688 35742.57313 26997.19609 28451.23337 25901.12071 28263.05146 27551.79396 29049.63407 27841.24269 29128.1937 28181.29749 28790.93456 27016.24602 Belladine 2508.285278 2620.917794 2267.132455 18697.17567 40602.97337 37116.52067 35447.15419 30512.33104 21485.71193 50656.11551 55809.97601 38291.05238 44154.28565 51683.29668 36325.75701 52308.05567 44207.77789 44314.06735 44469.60096 44095.2683 47150.03454 67431.51254 33660.63117 39052.92501 56354.10981 73031.77233 40129.40288 Etacelasil 2258.106931 2702.046386 2425.872445 9674.965206 9815.24956 10020.8993 9768.602517 10721.26246 9324.9728 9819.518472 11659.21606 10256.0621 9843.481423 9721.562845 9786.258203 14696.48148 12858.12331 11633.82243 12389.05785 11019.19125 10310.87461 11363.68617 10245.7359 11973.93074 10638.01746 9939.797805 10020.57876 Amaryllisine 215.2395538 0 0 42217.14901 41000.09856 35097.90437 42225.76352 25238.58397 29768.23611 13298.06523 14247.35636 17261.72932 14288.62458 24806.45607 17324.88868 35077.71773 25404.34468 25490.30011 24355.0948 24659.35593 35048.38964 27647.96834 21137.69268 18325.56877 14592.95346 25477.87001 16842.57803 Tetrabenazine 77.40707432 0 289.6625315 74680.91079 41138.39744 52984.39626 31619.71597 20790.18407 39647.42545 24292.4764 32616.7821 28669.08669 27044.07513 21692.74093 17166.46926 41623.56216 32743.9327 34694.59943 33671.82919 32396.88813 37652.72904 38195.9646 24052.47883 29647.89969 29389.5688 31078.79064 40902.37592 TDE 0 70.98915019 0 40133.58608 49100.81475 46820.27656 46498.80835 52184.4914 41351.92262 43198.8752 37330.49691 42200.96441 42373.20289 44436.55261 41972.01282 69442.14221 43576.71079 45013.61294 43704.98457 42135.73951 42102.40919 44112.69265 41551.67911 36926.86058 44474.06895 47619.32885 42426.5817 Gossypetin 4214.591852 3811.626798 3683.637492 27114.40579 26153.91939 28461.54543 20148.45254 28898.03692 21491.98516 29569.04836 31306.90891 24032.20371 28748.01511 27551.22838 28396.32898 37562.35522 27122.05592 24489.84429 24583.88709 24940.82705 20449.5558 24209.1185 23670.37265 23490.47194 26120.03607 21188.4632 24969.57025 Tridihexethyl 24619.71244 23311.64211 20409.07502 18411.16487 19576.19924 17051.69771 20264.4081 19881.48493 19248.17818 20823.5746 20101.82756 20647.06946 19225.24326 15202.71119 19327.62728 17842.86597 19026.07224 20745.46205 20671.70788 21485.30922 19202.31647 18115.47652 19578.61096 15584.67925 21727.49195 18038.66272 20931.4942 Norfloxacin 31397.19985 34167.04509 31870.92403 38350.24476 39234.99173 40757.26283 36597.71603 40418.35055 38110.77881 37430.79816 38801.1119 39145.28328 37236.02038 40918.10041 38726.83447 50706.21388 38575.39668 38648.14338 37357.37408 38426.74621 38225.71688 40324.88686 39569.77546 43306.81716 38517.84706 42026.28761 38471.10486 2,4-Dioxotetrahydropyrimidine D-ribonucleotide 0 0 0 13218.77951 9162.501065 11660.02539 7509.059995 8793.020208 11260.3278 9263.089937 10036.38069 12333.32723 9361.205884 7940.420831 16308.21381 15329.02858 10642.38435 10140.26896 10362.97515 10111.41399 9941.822338 13231.47596 8489.465131 11266.18576 10573.75527 13241.02977 8446.206487 AA861 83562.63419 81770.71388 79042.60638 52595.9573 59301.44908 62725.29789 57257.28209 59043.51659 57289.26038 58747.03053 72193.9149 61067.7779 55482.32379 59104.8482 59934.38231 80075.67348 61340.39073 60191.38635 57981.14109 62172.86416 58878.83817 67243.46988 57862.9091 63926.30111 62300.5185 66328.55742 61701.99456 Sethoxydim 12439.50466 12326.55022 12736.73342 16998.18696 18773.09982 20580.70804 18553.12249 19069.13127 19212.13 19764.90656 21069.43315 19614.46917 16032.33755 19326.62181 16115.7973 18802.4157 19273.49005 20193.64132 19783.66251 20164.8349 18736.74371 18815.12408 19100.15773 19465.69976 21154.78971 20924.32676 19888.29069 Bergenin 575303.254 560925.1663 529793.4922 341410.7397 350453.4459 388228.2191 362835.6558 451409.081 383837.742 357092.7796 382318.3348 382950.122 372096.9096 364000.9708 408615.1527 483681.6948 367705.6348 378282.7834 392453.4327 348733.9905 339452.2539 353591.5553 398792.662 428951.782 346765.6393 317355.8831 385353.007 Epoxiconazole 72574.1948 71504.66188 69792.32626 46240.5293 43794.67167 49892.78097 44924.09511 55221.01098 47672.85731 50395.90415 45910.36542 47592.24416 50729.16653 47114.92127 53484.16985 59086.53904 46307.26044 49935.94611 49703.61626 42535.87787 39128.2166 43638.47209 47704.46431 52452.22385 45158.76811 39121.28999 50425.98981 Mahanimbine 63561.97875 64681.3147 59070.11787 472792.2942 876841.199 847437.4738 779231.5808 706500.4571 533460.7132 1024490.341 1073846.211 859523.1564 920776.4178 1076025.239 804709.9473 1134938.882 944164.9005 952220.8837 934474.1396 927564.6895 982124.3296 1210563.865 785789.8428 880923.0944 1088101.906 1300464.522 847849.2193 Zanamivir 3270.325946 3151.408255 4397.434056 9197.759937 9412.438568 10959.35933 9043.730702 10081.16179 9541.408442 8851.610097 9715.394931 10159.21656 9259.232406 9769.681075 9869.532439 12428.8141 9840.588489 9177.35802 9381.707183 9682.577761 9840.395918 10118.08727 10603.98614 10742.53418 9675.962826 9029.133548 10199.23336 Callicarpone 12224.97669 11661.35069 9963.34154 82686.84859 153137.0943 147497.3631 136827.11 123485.8207 90061.06538 180013.2984 186065.9589 148768.8647 158675.878 189335.9785 141792.677 199995.8161 166184.2238 165455.9359 165228.6804 160774.3999 173803.1332 215488.0159 138404.9994 155235.8979 189191.7039 230932.2301 145914.6175 N-Acetylphenylalanine beta-naphthyl ester 256.2258461 455.3659083 70.60000497 10472.85203 9839.558883 12395.94471 9753.035218 8691.174425 9204.342656 17744.49817 21389.5468 9704.408666 14833.93843 11780.81274 15973.32847 15652.38035 12271.91375 11425.30507 11981.4653 11557.80383 8220.832783 8463.935319 10128.1218 8357.981624 16117.03261 10745.71665 9972.387829 Penicillin G 20154.70396 23409.25469 21593.00072 26074.22908 25663.81232 27868.50097 25312.42215 24428.26007 26896.24926 25331.23932 26012.90006 27993.94508 25023.18591 27612.69837 27501.62986 32871.28228 25610.69238 26470.42197 24906.69258 25400.31238 24358.10187 27817.7024 25549.76927 27852.08955 25339.58396 26180.74778 25813.48577 Psoralidin 0 0 0 7190.332917 26840.47195 15425.52023 14395.60138 24081.29228 11044.89003 32499.57876 42061.98279 10091.33503 36825.66076 15943.28984 10711.34247 27704.97774 19184.58084 21868.08781 19858.96454 22034.32619 7313.965051 13719.13776 15773.77157 9604.128281 41009.8124 17726.2709 11311.84638 Prostaglandin B1 31352.73205 29593.80808 29937.58288 38049.83676 41483.97327 43602.9589 34005.92968 41841.72557 46699.9121 30480.85787 34681.4873 32825.65685 34694.96888 45091.78777 40772.62678 48353.85636 41368.97781 40474.40164 40250.28427 34697.08558 35271.24027 37802.08346 45687.66314 43970.30988 36112.92012 39859.65141 38054.82505 Olopatadine 4403.630853 4044.597602 4190.388331 47762.60541 78251.20372 82180.92672 74778.70621 83821.23526 54451.1827 94735.76776 96008.79059 72370.49096 87377.49357 97401.14812 76415.97642 104448.7791 86046.79353 84869.17235 84662.93065 77426.31388 86723.20971 110187.1493 71788.9396 83508.80335 94152.89916 112849.9909 79145.10141 Columbamine 0 0 0 388748.0692 313192.3835 397475.7848 442220.8133 252365.6737 409870.8179 464704.2016 320907.4729 492277.2227 320943.2784 471827.9939 451663.468 606187.6343 400098.3747 417312.8907 401676.3908 405597.0378 394788.0267 346941.0333 521403.9002 413556.6541 400159.7656 531581.3396 389020.3987 beta-Cyclopiazonate 1309.713997 1656.146838 1346.465932 7467.631736 11683.2874 12014.54626 12119.29877 12572.57859 8807.412864 13518.64272 13745.96512 10585.0634 13929.56311 15053.53633 11631.58494 15986.65963 13639.20957 12674.37632 13745.37845 11282.79816 13283.30267 17628.19298 11114.96139 11704.94554 13830.65139 16934.8062 11445.75955 (S)-Canadine 0 0 0 67083.73034 55841.0645 69348.99651 80109.52211 46253.36357 69653.83028 80488.20921 55598.14101 87025.18917 57424.00423 80367.11795 81638.3465 110404.7824 69198.23039 75702.24947 68683.14595 74839.02441 69138.30652 62709.40375 92055.10306 71754.49225 71526.94493 94853.48771 70494.10202 Dihydro-O-methylsterigmatocystin 50847.55049 48334.80469 47749.52683 71351.88866 77903.86635 74479.48538 66689.08469 82406.4936 71740.67445 70675.46324 78112.48466 79310.57275 78194.51942 73298.65626 72825.59018 100183.3499 77470.93 76138.4852 75339.42998 76225.70486 72062.63532 80528.88853 75580.99213 81159.54659 70029.07722 70666.56895 74328.81692 Diphenadione 17597.26813 19533.62298 19604.00609 29176.57303 28646.62796 27233.55119 33040.64221 37269.95048 27939.69205 32733.08975 31720.72018 31934.57434 30405.8348 28178.09819 30966.72105 26567.28466 27755.67856 32545.56246 32212.50123 29621.94919 29022.05612 29216.34032 30480.1764 27956.33049 27280.70331 31572.32471 29923.92308 3-Hydroxyquinine 24774.60869 31361.16437 26970.77255 22479.94996 22992.24952 25850.41106 23355.09284 23157.95201 22868.78261 22234.5683 23972.97846 24935.31299 21186.76314 23355.88714 24337.83559 31239.18191 23146.79539 25518.2604 22680.98626 25281.08021 23569.10904 25301.31223 24640.45936 25902.26766 24881.75581 23731.10893 23679.89901 17beta-(1H-Imidazol-4-yl)androst-5-en-3beta-ol 46653.71821 35143.54924 47425.50976 20752.61158 19078.59723 21189.2132 19574.6532 22614.56961 21825.18016 17455.84873 21274.50867 16754.67446 20758.79204 29511.39292 18538.67761 25099.11229 20727.16215 18268.99055 18484.1144 23996.14513 17152.19318 21063.53756 18741.99474 27185.15558 18741.7562 18875.44309 18945.60504 N,N-Didesmethyltamoxifen 895.508742 552.5343013 766.3670986 13053.79429 10664.36966 10923.10586 10441.36154 8341.085413 10389.54619 8109.681643 6970.0429 10082.99461 7553.952584 7545.674924 6677.287028 11446.80946 9938.827086 9337.940329 9540.157546 8188.393862 11484.49048 11067.26979 8064.650244 11177.60626 7551.803954 10602.19314 9949.635407 Dibucaine 524641.1896 512073.4652 508545.3366 299535.9404 351005.7544 354101.1752 322722.005 349533.0006 322827.4174 339012.3644 421331.0128 353191.5905 326198.4418 370648.5636 354087.1366 461132.3786 336646.1877 352488.6184 346019.4941 329010.4941 323912.4523 393272.117 330884.004 374271.4798 357865.7591 378285.2262 340441.5472 L787257 67224.69606 66395.7057 58974.66221 31215.00644 35597.05507 33941.2259 32618.96394 38320.12206 38111.12662 33508.02821 34624.47855 33405.6414 35841.44144 36610.26723 39028.16482 43731.97408 33840.58887 33929.95396 36647.35042 35029.63387 34610.48259 31691.3261 38774.19138 37524.01718 33015.1786 30154.64842 35412.50977 Lamtidine 80834.66417 80969.31342 77854.41771 46261.35208 53792.65766 57006.35551 49540.47861 52821.07813 49032.53759 51803.83331 63924.59993 52136.02908 48626.03197 56417.20105 54254.87634 68655.89796 52729.25656 54394.99071 52000.85975 51623.04604 51229.26856 57728.86888 51756.98197 57579.38536 54107.63042 57577.26829 53994.77684 Gibberellin A3 21081.74722 21631.25162 23042.61372 12754.14479 13095.16794 13029.5956 12291.4466 14903.98822 13078.12455 12954.46509 13768.69906 14021.55687 12754.30103 13152.28342 14101.33309 17844.77984 13554.66228 13250.17421 13318.61521 12115.08237 12814.41343 13683.30529 14340.13366 14908.79005 13552.63919 13924.53539 13460.55259 Doxefazepam 782.7037128 460.7900542 91.9698546 30896.47609 5617.645971 21177.99468 23834.52912 6726.4778 31202.58298 9332.830786 6576.35892 28684.70933 6855.719663 21621.44654 30952.45524 27896.66036 18763.38567 20226.57951 19915.23217 22842.94194 15418.51677 9794.195048 25709.13607 27234.67597 14711.10935 19931.68306 35846.91117 Funebrine 0 0 0 54211.49611 50695.03544 52549.28337 54769.76845 34158.37347 42674.19281 19643.34967 16967.96082 39250.32443 22953.75258 27981.24862 21048.30032 54138.90923 34765.07669 38647.39809 36244.09094 38759.91379 41759.7572 39693.16023 32625.50276 42218.83573 24452.41377 39285.11497 45396.93335 Fagaronine 11337.96461 11912.28651 8498.307086 20931.42937 10266.8738 13608.81226 11713.15941 13610.75712 20937.5832 8097.339772 8712.580729 11839.21298 10179.78156 8415.095332 13028.40463 11662.95336 10370.49783 10436.13178 9922.145872 9688.183386 9566.013987 6700.707544 13673.35007 12845.38414 7586.289077 5578.716587 11554.68198 N-Acetyl-4-O-acetylneuraminate 797107.9377 795391.7704 762046.2608 37779.35609 45644.51987 67845.26944 44859.69037 36841.58194 48626.78981 30772.65897 32825.35836 36301.1126 31232.34584 52479.19697 40493.11927 62536.93807 42913.80048 39547.91706 39220.54338 36657.66788 50951.12397 31028.58981 48960.53682 40338.31304 33392.84953 26662.05414 31616.65224 Estradiol-17beta 3-sulfate 2494.71104 2518.66505 2413.62116 25764.19508 40754.20811 41093.36849 39318.3299 36997.10508 30148.48763 46004.05121 48424.24989 38167.20966 43975.69591 49866.56913 40304.83678 53534.32699 44596.19504 43773.02917 43439.4363 40476.99598 44806.62359 53100.66653 38969.95788 40748.40335 49159.1407 54320.66811 39598.63577 Clidinium 0 0 0 40524.11253 25553.67678 37403.4502 39872.89323 20223.50661 40464.42013 45710.68565 33057.98095 48049.75817 30448.48216 46076.75728 40190.39033 53546.73061 39044.71484 41671.33533 40181.85155 39563.09592 37535.5603 35129.65075 59626.63696 47606.80971 38943.30047 52404.12028 48404.58793 IAA-94 10898.06253 9280.761204 9240.729565 10476.70147 10864.82297 10123.95681 9681.109981 11191.96029 10523.72596 10476.04892 10780.71171 11800.65244 11098.04483 10187.41135 10511.05418 15082.71096 10011.19602 11374.93526 11504.5564 10965.4419 10049.06464 10872.34621 10944.53328 10698.33226 10371.8951 9291.150262 11245.06796 E-64 192273.3512 234355.5323 219725.2252 155814.9561 166860.4749 177967.6876 160857.4244 162822.4934 167743.9488 164695.6855 168546.7353 175923.2117 156840.2715 177490.1104 176763.8427 218416.0129 170418.202 168284.673 167967.6079 170843.3394 171454.4404 174788.483 174079.7618 187814.0492 168440.2175 173512.1179 164448.8024 Gelsemicine 6234.134615 6517.882049 5700.620653 43653.51403 103212.2851 90638.83923 86648.46803 79309.7969 49650.56677 131780.7836 145901.1961 94923.59381 110171.8576 139997.381 90136.38037 136284.6074 116761.8074 114362.0982 112413.126 109961.7891 123524.9941 180038.8865 86904.52345 101952.0142 142635.8916 205790.0814 96472.78143 Estra-1,3,5(10),16-tetraen-3-ol benzoate 32217.40047 38135.47754 34934.79517 26253.08212 29648.79428 28735.02123 27524.73206 25871.34822 27413.32209 25924.76393 27898.1851 29091.11964 24639.90604 29169.10995 27841.78734 36013.14824 28757.12585 28435.79748 26125.03361 27925.78124 28260.536 28817.26548 29473.15609 29362.98769 28685.83548 28672.49181 28160.74283 Valacyclovir 2137.897952 2248.794217 2216.040816 9027.203357 9812.836889 9907.105328 9392.366648 10234.20128 9356.818805 9928.302452 10619.69495 9295.054725 9108.099769 9945.652039 11061.59764 14113.20487 10679.47664 10314.14157 10974.63116 9614.543839 8805.362953 10983.84108 10511.39395 11589.28412 9740.812573 9566.960079 9949.272163 9-Fluoro-16alpha-methylpregn-4-ene-3,11,20-trione 76596.27046 69148.03066 69076.26827 37200.64915 38293.88873 36209.32526 38741.6998 39151.61708 36552.63674 39149.88042 41360.2333 35086.64581 37755.17111 38947.24089 38174.9563 105370.1867 97377.02606 102487.8321 100259.4242 99806.55854 38252.21027 34575.04207 40059.88949 39296.64916 40308.16837 36003.9326 39256.74126 Fosphenytoin 8957.326246 8909.264064 8100.878535 32035.19741 35671.59934 31298.39302 29960.63086 37039.58044 31609.92168 29029.25077 31849.48257 30340.73895 30910.49534 30785.41139 32742.59383 39075.48198 32517.71483 34346.95299 33766.45374 33442.88302 27989.43439 34452.08388 29920.32605 39802.73475 26418.77139 32283.83577 33959.35652 Nagilactone C 163759.547 158716.6978 148803.3337 129489.1276 116104.267 125701.5331 114562.9244 122296.0481 116802.059 109179.665 112310.5441 119679.3429 108183.6205 119541.5795 121829.8462 152809.1096 114330.1459 117712.4828 115397.5615 114423.6039 106177.4495 113303.1279 122723.4174 125371.883 109933.5403 108087.1794 124347.8699 GMP 0 0 0 48006.67199 19240.66152 31770.83117 41006.59855 14451.16777 49405.86583 29478.99494 20895.03114 47263.93177 20594.11131 40577.61634 37011.67985 55033.86428 31975.04001 36387.69304 35235.14372 37164.94356 33019.155 23901.59644 45577.68365 46922.28103 29576.74003 34024.36332 45105.27012 delta-(L-2-Aminoadipyl)-L-cysteinyl-D-valine 22136.45279 20529.50519 19808.66673 17220.81512 15935.9387 17358.63599 15620.07666 17041.18833 15684.24879 14734.75361 15967.41505 16619.30407 15155.05745 15870.94063 16193.07353 20608.20015 15678.51234 15824.06522 16062.91875 15595.10963 14500.85868 15565.3272 16368.04597 16965.51246 15041.82093 14486.61206 16514.42861 5-N-Acetyl-7-N-(D-alanyl)-legionaminic acid 14900.23839 17763.53122 15807.13801 21196.16602 23223.50591 24124.5549 20758.88421 24792.40785 21859.40609 22590.36242 23940.21825 22770.85245 22707.62417 23800.51483 23517.46937 28276.12244 23053.04852 23345.35087 24162.09829 22403.59845 23227.48942 24796.15716 22759.54715 25812.1675 23683.83816 24412.79435 24622.44757 N-Acetylmuramoyl-Ala 22119.14408 21863.58217 19480.65365 16313.64474 17833.34308 18349.17199 16164.41581 19630.99501 18624.87926 15912.71283 19872.64782 18000.8165 20443.26496 22495.42318 16882.45088 23062.98629 18184.3364 18946.99001 17871.89101 16725.95271 19063.88112 22024.31051 21224.4874 18851.15583 17618.53612 22266.52533 17856.98271 Angiotensin (5-7) 109.8698083 196.105141 458.1153009 11060.39905 14919.34924 11946.90732 11986.94692 13720.05984 8725.469684 6618.441304 7049.61151 5820.394733 7514.973766 7269.156806 9072.501601 14095.28766 8292.98833 10922.27937 9535.95548 11849.92357 9176.265354 8070.925489 9572.22273 4652.379244 15046.04201 11141.84991 8693.551396 1alpha,5alpha-Epidithio-17a-oxa-D-homoandrostan-3,17-dione 0 142.7538564 1475.388251 24566.7292 32115.96638 34570.07646 22856.94872 21075.81547 25809.03335 16151.81632 25221.34151 22834.86431 23109.35222 29946.22343 33803.11094 31655.08459 25753.38041 25474.63875 26699.90648 25509.25976 26893.44949 25610.42528 31825.44269 12946.44397 23808.09599 23554.0085 23964.07489 Strictosidine aglycone 23961.09692 23363.80317 20990.68005 11839.72177 11281.97595 11781.88353 10976.97991 12927.45372 12088.1045 12349.06593 11788.57342 12002.39271 12332.52145 12003.52125 12282.03747 16303.50564 12523.59732 12088.15368 12446.93473 11003.41796 12168.25364 13098.49997 11870.71428 13033.39205 12537.73181 13057.40402 11895.63624 Amidosulfuron 0 0 0 117655.5992 22969.73514 89708.08044 96065.73744 26795.03523 117799.5335 39952.15454 18634.99251 92330.35451 30264.94012 92186.32518 82414.55372 119290.3576 69504.23241 73678.16831 71333.59605 78271.31537 56153.01943 37914.96579 104040.2613 118202.4361 59067.18166 75481.88759 125400.4525 (S)-1-Hydroxy-N-methylcanadine 23112.93594 20413.95219 19749.33237 14710.92101 14365.72764 13148.4322 15753.15943 16071.05804 15517.90676 15537.89386 16481.71651 13774.95876 14142.11852 14455.6145 14100.18247 15787.83992 14520.83733 15168.5758 15973.21005 14791.48754 13908.19448 14499.478 13613.88095 15620.91102 17902.8941 14855.55308 16603.83884 Compound III(S) 24155.9652 23980.79493 23281.83689 16703.05262 18457.68794 18864.32503 18673.3634 18768.21113 17468.80189 19810.61572 23332.43563 18558.37258 18499.49334 21380.81838 18989.0004 25392.32337 19382.9465 19727.22962 19834.30054 19721.3422 18931.34018 23376.60008 19328.39782 21273.7914 20869.9873 20862.95273 18605.72971 Tamoxifen 4389.827971 5730.749484 3135.141707 11255.85055 11353.98433 11360.15744 11311.62301 11341.4264 12076.167 12047.07807 12170.86238 11918.59554 14788.95271 11885.18875 10448.49702 14864.74252 12323.70722 11102.64692 11975.08537 11905.05132 11650.59104 11973.22654 10902.62242 12691.17283 12557.40282 12106.03816 12303.2142 Ohioensin-A 1469951.574 1453911.247 1401726.465 132189.0584 173016.9153 336235.5808 218116.1969 163016.3107 207771.8917 97723.57283 105766.1442 100253.3358 114353.3147 217670.3031 146269.5467 242757.2427 166154.6436 148799.393 136276.4304 109426.0838 246485.1404 117407.4777 218150.0475 164944.6567 119144.0221 92621.40941 96423.93281 Deacetylcephalosporin C 222902.6758 221155.237 214234.755 20869.25482 27097.81916 45779.42633 33391.23876 26036.45937 33001.42112 15407.71854 15846.18238 15066.66821 17359.53003 31616.62424 23973.66394 31307.62243 25168.26623 23627.00797 21059.39732 16495.79257 38488.43282 18422.66695 33919.38755 21484.05758 18562.71844 14890.78967 15095.80252 Tiagabine 3840.257732 3487.938258 2277.137834 7848.525935 11950.72982 10771.9626 7989.181087 9811.287173 8578.358042 10770.56225 10698.26065 6459.317415 9156.50896 13107.25894 12228.89703 14286.25085 10555.07014 10639.62874 10847.61007 8968.409158 11388.83031 12069.57796 12365.57815 11652.94698 10347.35438 10290.40576 11701.4177 Resolvin D1 10978.90396 11422.52753 10839.28473 76833.90802 157093.5159 158566.1501 144772.3196 131229.0965 92745.9506 188673.6117 201696.5907 161319.1996 170483.106 196247.8053 149575.7704 216423.1984 175058.1333 180410.5738 176423.8423 174034.2021 181710.7911 240046.497 147509.2854 161704.0105 200284.8937 243802.6788 155004.4906 Hydroxyvernolide 11738.86373 15174.27671 14348.10982 11947.05226 13690.73334 16956.23181 15023.18333 14969.1562 17097.23792 14643.83094 14883.77986 15700.903 12425.27545 15465.53004 15933.63306 19815.9505 15536.93911 16220.68008 14595.76713 14445.87206 15849.28965 16660.63696 15621.87795 16364.58088 16446.79986 13162.97119 14305.41338 Econazole 0 0 0 10159.291 13271.3181 13169.22331 12390.93728 12048.97397 11395.66257 10872.53931 11420.78501 12893.29401 13503.20998 14092.39916 7854.353322 17101.15573 11887.97216 11755.39375 10268.45295 11522.48999 13416.38354 11386.69386 11079.0469 5635.81284 10574.82595 8078.695979 10932.3969 Petasitenine 2906.844436 2965.575374 2884.659376 32302.8957 61237.84421 61663.628 58628.42577 61241.39524 38828.68983 74953.05881 78357.99073 58685.07159 72050.30644 79317.20546 62020.4437 83419.89038 69734.42945 67841.58279 68375.14523 62107.48131 66826.89504 87484.60927 56246.63342 65950.5696 78213.00142 91227.25372 65312.26493 Akuammine 13590.00603 22517.54784 21128.05849 7614.635336 12458.4964 12268.52285 11773.34036 12562.48141 8641.63281 14819.80636 11442.89831 11420.98411 14636.38073 16500.67633 11983.08514 17441.00826 13059.39179 6795.188172 11406.88527 12424.28908 13815.37985 16966.22589 11795.7109 13046.68453 15139.93417 16817.88034 12503.07326 Acutumidine 0 0 0 29861.95355 43220.72585 40212.43431 45713.79693 38350.8637 33774.67639 29199.64741 20155.60238 28980.01256 31955.07477 36393.47238 30862.04814 55155.82389 33032.62685 34541.91256 32161.5911 31049.77549 39307.70689 32016.7008 33542.6493 22416.95962 34915.11851 37706.23772 28498.81608 S-Adenosyl-L-homocysteine 49142.08537 48196.26115 45731.25769 68569.33595 54638.18621 61505.29759 55473.21408 55157.96611 56346.84034 46495.88242 48510.60117 52533.61571 46382.47336 54333.76565 53304.32008 67820.64098 51716.57734 53762.82094 50729.9346 52179.51564 48077.64906 53933.40092 53430.50498 55631.01106 49087.43844 48966.32735 59211.64303 16-Methoxy-2,3-dihydro-3-hydroxytabersonine 9484.822571 10991.6357 10289.09156 10284.25454 11312.58357 11338.75495 10748.92797 10830.4525 11204.50824 10169.44711 10789.91491 11940.94453 9492.621817 11683.24477 10853.26778 13339.51239 10161.14642 10866.32845 10618.22078 10722.12298 10598.75255 11662.78113 10737.72322 11749.42412 11527.2028 10890.06873 10785.38391 Oxyquinoline sulfate 136230.4686 128409.4404 124541.4604 10358.58909 12849.3089 23267.24616 17528.75351 11757.574 17668.82742 7964.714389 7550.935147 8394.665478 8526.955458 15079.89986 11781.9952 17458.82119 12820.41945 10828.19161 10438.80207 8985.722246 20178.98404 9028.664076 18597.35678 9848.645063 9230.347528 7777.754048 7608.003709 Adenosine 5'-phosphate disodium 0 0 0 55067.65012 13822.8185 47829.76793 41654.22765 16013.82561 53787.30725 22288.21752 10991.20593 45516.04949 16568.47564 49160.63603 40110.17442 61289.64741 39172.14586 38756.93056 36126.03848 38585.9114 30150.61662 21149.73673 51275.01501 61610.13358 31634.04977 41194.45659 63249.03551 Betamethasone 55685.93877 51857.94041 52883.36046 55724.04767 60176.86694 62973.55347 56217.21338 68967.35041 55271.25542 60613.63207 70857.411 58884.26355 60171.47701 64260.53511 60707.49829 75319.62175 63205.35977 61879.9931 61570.39032 58711.80804 62948.8313 75840.59481 61559.47539 66268.08405 62236.10162 72253.95095 63427.81716 Rotenone 7423200.119 7362517.299 7090615.416 858671.4307 852868.452 980795.9165 857031.8053 886654.9418 922449.3698 815087.9679 824925.5318 900977.9894 800889.0723 889899.7207 927390.8989 1071752.053 864076.6505 885953.5433 857748.0534 847824.8163 875015.7267 794793.1334 961669.8473 921722.8682 798588.481 714279.2644 826475.1937 Novobiocic acid 1344145.671 1335093.763 1291075.444 148737.9509 144273.4186 167078.4548 145963.5842 149418.1577 157432.8861 138990.5535 140893.7298 155897.6858 134670.5779 152574.9945 161313.3238 185849.3808 140788.9128 151288.2974 141763.3443 142448.018 150701.795 136054.6712 163401.6129 156803.4456 133760.7482 120240.4925 141369.5322 Pre-sodorifen diphosphate 245354.9121 243751.8112 236677.0149 28166.09839 16583.15251 20256.81277 22977.37596 28314.76571 29449.57756 18175.82067 23241.26736 21804.05046 25813.25855 28411.47095 27436.40069 29632.15087 9618.020815 27880.12279 18436.23353 21643.97199 17920.81161 21369.32151 20975.64829 28966.48043 19284.14251 22609.80795 27067.1566 Gartanin 2678.440046 3263.429599 2695.87265 21518.2108 36134.37286 35352.35599 33967.38444 32748.17999 24896.28816 41460.29391 42389.74667 36135.91967 39955.6239 43372.12787 33364.35908 47990.28883 40218.19805 39903.79769 39241.90766 36380.56725 37820.02786 45649.89581 33865.67097 38468.6094 42001.86746 45594.14514 36076.19485 N-Benzoyl-D-arginine-4-nitroanilide 25081.12036 21731.81254 22808.6937 17664.03538 17578.76283 16815.24564 18168.82789 17530.20567 16894.54276 17060.79895 17852.11366 17967.08829 17638.84285 16739.83925 17964.48072 47992.84048 42593.40805 44530.3967 45029.53131 44598.73418 18143.50596 16008.81073 18882.58585 15978.46696 17010.56056 17520.77191 17095.6949 N-Acetylleucyl-leucyl-methioninal 111195.605 147430.8923 131254.0334 124208.482 133068.7024 138065.3794 130150.0806 128543.9071 126908.5675 123817.0863 129742.1298 140438.2471 123136.128 138790.5866 131668.3373 173785.7868 132997.2915 135199.6429 130095.532 131861.556 130030.9495 141405.5836 131103.1561 139015.0083 131745.6003 137864.1353 132377.5498 Lancerin 7064.62448 6623.167721 5512.249324 16585.71604 11984.16918 13176.43109 12223.45918 10370.92562 11457.04709 8763.042764 8461.783286 10243.73488 8603.067461 10075.6651 10073.71386 13168.36726 11339.90258 10997.77092 10651.89193 10638.96548 10154.47046 10690.43513 10858.76491 10926.52975 9157.492258 9317.198405 12196.03796 Ipolamiide 683.2424664 793.9166161 848.4243706 6806.71219 9842.908554 9549.88884 4908.52556 8018.977263 8422.219349 8530.407506 9346.242796 8715.617407 7600.782766 12876.53207 7236.118565 7979.607373 9888.970113 9169.657546 9893.891854 9436.977609 10201.16305 10160.48302 9930.046408 10277.83978 9023.925003 9235.858673 10211.41124 Osaterone acetate 172146.6071 173586.0521 162925.3327 129554.7904 117994.8058 130155.6854 120131.0432 121787.135 118224.4098 116137.7168 122267.9727 129080.1436 112129.3812 126783.8207 128231.1066 157482.7401 125070.7514 124024.6044 119138.7563 122239.5293 113677.0298 123316.5049 125071.963 132564.6248 115221.6687 114105.6479 129304.8929 Lincomycin 0 0 0 71590.69271 135036.2766 56771.50561 71337.20039 105650.3417 75967.67812 58393.0171 85395.74296 68091.64211 134792.1879 69615.15615 78299.05266 130477.0301 94547.73064 96143.45865 99879.63874 101668.8786 87946.63729 125595.4665 70283.26456 100467.1986 65032.18624 123162.3024 87818.89168 Renilla luciferin 27708.6276 26694.61047 26061.01182 20740.68641 18395.5067 19762.87136 18030.35988 18867.39763 19015.81895 18057.38233 18987.68718 20060.66191 16778.21121 19369.50026 19607.84612 24944.31119 19310.23084 19822.43578 18567.19004 18965.41215 17566.75047 19742.97706 19428.86679 20478.41639 17912.18023 17384.87557 19340.20734 Asperuloside 0 0 0 47448.18831 42564.3901 50171.38939 45276.7359 38185.14728 48236.8066 49564.83671 44163.05928 51093.03662 45005.49872 51474.58429 49170.97776 68496.48975 46485.96228 46806.28523 45752.23426 47724.40167 47039.3066 47178.24003 53806.55987 53818.88192 50176.80685 55981.05875 48112.15139 Barbaloin 68127.6498 65914.44421 62843.90164 23558.93613 23598.88419 25669.76046 22737.65885 27191.85601 24028.26971 22885.90695 22574.19761 21681.62521 23010.10004 25103.58138 25114.9006 30467.1078 23994.37309 24251.15498 24089.02687 21116.20281 23207.14635 22797.07472 24917.67133 25219.72142 21437.08321 20551.91628 23182.57772 Ethamoxytriphetol 38023.40379 39879.28367 36591.91 316643.6072 724177.9479 678528.9989 623623.6406 572106.752 371623.7501 872552.4659 940817.355 700346.8904 777109.8642 924387.9992 659130.6915 951466.3422 804974.2066 808773.4357 795109.4526 783287.9098 843993.6707 1109957.639 619215.2925 750027.1339 960548.2703 1170058.151 708218.8995 Terpendole B 1821.255584 1866.924298 1405.487494 11810.29655 27637.1283 24634.88476 23265.1514 21565.55513 14184.19468 34357.9152 35010.12135 25090.11754 29617.02156 34376.14531 24433.52221 37131.86139 29789.49614 29534.42897 29844.38084 30264.12507 32125.29065 40387.21849 22593.94817 27295.86152 35003.59166 42225.69594 24861.36841 Losartan 7753.849491 8978.519869 8415.026386 10975.87214 11457.43914 12113.92344 11033.31403 11132.99221 11774.09372 10811.42792 11725.82496 11211.91412 10041.48463 11807.08043 11433.95708 13827.91225 11456.92427 11499.36587 11246.84423 10368.53609 10764.62117 11919.02327 11737.7307 11437.84647 11051.60441 12128.98132 12354.47367 Ginkgolide B 30936.26051 28228.09531 27749.71691 18289.07401 18307.30039 18038.44236 18688.679 18872.41429 19284.8727 18712.92153 18218.6123 18484.5874 17829.63306 18539.45644 18529.21026 19964.32114 18294.70794 18305.73193 18296.665 17865.78685 18140.09621 18146.74797 18119.06402 18140.55695 19169.91644 18955.29248 18056.8002 Benazepril 41634.4882 35805.02762 36591.2432 24541.29512 32318.24582 23491.6465 27113.80816 28113.77127 23835.87523 26716.22448 27799.75246 25320.83158 26628.52035 25140.22835 25684.9978 31606.36058 28876.81776 30157.3654 31262.31309 31347.69621 25315.61248 23997.97897 28208.53932 24690.5593 26618.09735 25945.97307 26852.51257 Abscisic acid glucose ester 157.541997 146.9897786 209.2655982 19809.82337 25073.06329 27755.78442 25277.37344 12133.45224 12229.61867 7189.91111 7742.494701 13417.05382 12069.62562 12608.51211 11658.96987 19423.00395 16476.14707 14701.39336 14961.53257 14786.19887 18504.61478 19686.91798 8439.667819 9510.566801 10049.05446 12332.4641 18642.5452 IDP 0 0 0 41558.29907 34145.95271 40754.8229 35064.8286 33992.09735 33350.51876 46454.5291 42681.69811 31923.37435 36339.00852 43669.40203 39817.79171 57325.14513 38613.1173 37542.30922 36608.75837 35535.734 34425.20554 42057.86213 38216.72234 45453.61056 35524.84544 39915.87731 40794.41481 beta-Peltatin A methyl ether 62711.91347 61847.93895 58260.1626 63569.47648 58386.11538 64503.08334 59625.76388 66539.55883 59596.7607 60261.08064 62269.07161 63526.43537 58332.3905 61882.07482 60977.54926 78281.57277 60614.56197 62108.26361 58769.48147 58818.52997 55774.26295 62950.10356 63675.50686 68015.72998 59512.59589 57001.69717 62951.31742 Furcatin 14214.03267 18593.99005 16403.77417 11890.14649 13492.89434 13550.47207 14142.87201 18040.9533 11957.92716 15027.4016 14874.63647 12851.97457 14189.29167 12765.37404 16023.78706 14763.13495 13703.16871 14667.66447 15118.72157 13260.16484 14060.4292 15926.80768 14552.42841 17403.84678 14557.69138 14756.42474 15322.47041 Istamycin C1 127540.118 121813.1957 121351.0872 79852.52726 93353.26944 95271.46619 88296.85201 88591.54866 85273.74874 98606.68478 119550.6698 96435.28721 89954.38481 100906.3923 90883.43869 127573.9782 98397.34464 100216.7739 97777.90564 99413.55655 95963.56327 117278.5321 100224.4629 101241.0149 102667.9707 115774.4779 97572.66659 7a-Hydroxy-O-carbamoyl-deacetylcephalosporin C 186388.0357 181725.6948 171837.97 54380.16229 51223.12733 58563.52057 55045.04366 55319.751 59073.70712 48225.18804 49841.8053 48686.25756 50528.89513 55379.71605 54771.83893 65936.62172 52144.81453 51604.40792 52451.56371 46974.68599 53570.22716 49873.02371 58529.90663 52993.72167 48649.10876 44868.51119 48708.91506 Formimidoyl-fortimicin A 26088.95598 25066.1303 25345.40908 16283.7161 18488.98983 19508.23043 18915.08732 18561.18577 17093.65727 20613.90891 24539.91566 20562.44798 17805.51671 22129.41894 19005.81721 26299.98709 19516.41731 20040.8473 19568.9294 19955.82048 19757.00163 24014.91134 20335.57882 20842.09198 19943.45195 23035.36102 20818.39325 11beta,16alpha,17alpha,21-Tetrahydroxy-9alpha-fluoropregn-4-ene-3,20-dione 16,17-acetonide 23145.38195 21878.61992 19671.80602 25116.79659 28089.25042 28455.38124 27086.02868 31909.45262 24176.7832 30893.31922 36113.34726 25973.18641 27678.37814 31675.53592 29603.10171 37065.23748 29677.80896 28181.80369 29844.73468 27842.27407 30034.56034 35562.8999 31053.20401 30215.83413 28139.41878 30650.57635 28529.25975 Morusinol 8553574.951 8528942.46 8244180.048 744454.0883 815817.2119 1005768.443 806499.2342 908713.1473 908192.4181 1004960.52 1073404.66 1130932.327 930452.3409 935558.6064 1006458.137 1169852.826 924536.6107 934713.1877 896089.3238 887808.8474 913598.2878 879069.4912 906873.616 1038327.725 901672.5904 734522.1784 898693.0479 Estramustine 1769870.624 1730492.233 1682087.82 147128.9397 160989.3083 197111.3437 155152.5223 177199.3192 170138.8696 197154.7815 211093.5551 215974.6499 180645.455 182305.6416 195388.3661 228544.302 178199.5811 176859.4396 173423.3612 171808.3091 175860.0149 169425.3466 173221.4431 202481.4929 175469.6911 138666.5613 171751.7436 MC-207,110 1103.763804 1118.082373 890.610026 7832.274222 20118.36441 18788.38774 16640.12741 15531.18592 9452.897541 29453.39726 32343.37805 19950.44997 24807.47832 29336.33712 18166.04629 29560.78361 24002.20744 25472.48008 25321.37133 23414.22517 25705.92536 41057.35194 16437.44474 21623.20151 32422.72089 51025.13541 20245.56338 Neoastilbin 8337.464259 8300.38635 7580.292712 13095.96163 10859.26672 12173.4836 10925.76542 14086.45178 12054.83034 10838.15289 12497.88556 11434.68491 12145.74877 11372.72596 11669.36825 13864.60802 11881.62142 11986.7063 11562.98558 11752.86539 10988.8445 11818.51272 12069.03927 12970.81402 10390.18043 10920.63712 12653.48962 Geranylgeranyl diphosphate 191234.3321 196808.2141 186423.4809 97361.14593 94684.41818 95897.16639 98662.58866 97249.89424 97637.30463 100465.6182 96664.2131 105305.3127 90423.24159 100546.7837 94995.06486 119913.0548 97025.5729 96622.25398 93834.99695 91793.55698 90693.86026 97880.13583 95657.0707 109195.0361 92237.08175 90614.66365 94136.8176 D-Phe-Pro-Arg-CH2Cl 19197.1361 26459.28229 23639.83588 26206.36743 29169.03625 33090.06323 27935.41782 34253.98683 29394.52939 29882.06411 29857.77979 29390.85311 27726.71874 32748.23464 32686.49498 39862.89832 30524.7034 31809.37001 30710.28574 28543.69057 29921.72972 34834.85767 31340.62344 34581.38529 29949.84418 31179.76493 31849.23539 Doxazosin 34212.31833 34173.70531 30062.93477 18520.33908 17433.37379 17357.3128 17174.58446 16699.4387 16218.62209 18605.75915 15845.29824 18078.33014 16419.02876 18451.44738 16619.0311 21247.43679 16113.38538 18064.90347 16620.89187 17520.75241 16344.74743 17457.91782 17181.67564 19730.3488 16672.28555 16450.78679 18020.27898 Methotrexate 0 0 0 28309.96743 31496.67151 26838.89369 37296.72736 25079.43063 32537.78827 48624.97732 36348.38272 28702.03333 22701.48729 34187.64509 25790.93943 49271.51115 28675.41801 35067.42817 34466.90701 33233.4464 32060.20521 33869.89362 34180.58526 18760.25667 31960.81053 42454.85696 26285.98189 Kurarinol 0 0 0 21006.33524 22366.8529 24466.18693 15020.29728 18675.43815 17798.0442 14725.51648 21302.37393 16998.36926 17614.11199 25940.56742 26121.85715 27132.31823 19348.68645 18973.25476 21829.98685 21799.88137 20534.6072 21047.70493 22363.54203 14418.16904 19956.21901 21957.07104 22093.12793 Oxytetracycline 3132.149673 4058.754784 3242.593569 12353.98587 10482.74063 11644.6279 10777.88482 10759.89488 11069.40014 9062.572979 8826.874662 11813.39179 8663.734105 10358.60927 10220.65695 13365.11531 9667.644822 9145.167605 9874.910001 10011.12058 9685.28996 11290.94788 8733.442403 9177.109822 9367.024315 9864.373124 10353.25916 Lucidine B 34502.87253 30433.90206 25766.77087 18864.11385 23008.40315 15655.77131 23037.52907 17905.21659 16543.21349 20244.23474 19885.4872 19053.98693 18617.40168 20334.36588 18417.68233 18418.62648 18724.93197 19855.29932 20615.70251 20262.22162 20668.03881 17003.5858 17435.72476 15769.3361 23010.95329 19565.48731 20842.17243 Gentamicin A 2761.424676 2974.277177 2531.437644 29090.98636 82443.72109 72920.05847 66793.54108 71815.82307 34758.23047 104347.9926 109757.293 69544.26576 95616.44926 114403.2089 73187.82176 115049.2325 95254.06321 94836.03644 96261.62612 84268.4652 97203.1305 147353.9299 63096.14939 85973.05448 118624.8786 157893.5405 81184.45987 C1'-C9-Glycosylated UWM6 79224.41662 78852.64658 77383.60747 131156.7952 124016.9828 125411.9074 125069.65 130188.4524 125458.7428 120032.5742 125225.2758 126973.9178 119320.864 130248.0198 132402.3229 154199.9119 124050.277 133132.3637 125733.7485 126573.0706 120436.8561 124735.3242 130908.3977 124998.3106 122839.0925 119935.2508 133052.2387 10-Formyltetrahydrofolate 14280.96559 14796.85833 13393.92705 23970.85414 21829.41715 22609.38355 21803.30892 23582.65517 21817.62782 21696.4253 23573.79881 24087.6738 21426.96458 24081.45518 24226.19834 26642.87172 21579.7417 23249.25405 23704.41864 22172.25882 21831.40763 23358.87018 23624.61903 22237.58849 21987.3364 21151.48945 23205.9939 Netilmicin 64969.67529 61976.60061 57984.24708 38112.71719 46566.83966 46895.40674 43752.60466 44991.37015 41503.16209 51774.6763 61090.39979 46285.95481 45205.22362 50339.52335 44336.95001 64998.19493 49042.72409 51621.00078 47867.26212 48506.22259 48194.76635 62161.50704 54591.32106 49821.12258 52600.32388 54089.98648 46747.29524 all-trans-Retinoyl-beta-glucuronide 0 0 0 14123.36392 14282.31254 12092.43136 13591.93368 9093.550644 9192.9915 4833.191715 5342.791874 5572.358667 4743.56924 8096.844037 5731.202323 12207.21148 8792.532153 8483.472645 8082.279923 8427.625014 11222.23149 8994.94548 7416.863105 7402.212153 5078.960722 8839.563181 6118.846027 Emetamine 0 0 0 21573.30338 12300.16796 15736.42911 8558.058472 4791.226485 11661.65915 4032.415297 3583.117173 6871.317926 4341.778909 5013.153529 4209.604573 11313.3045 9055.97737 8690.438278 8886.930966 9178.147843 10629.35183 11943.96854 6048.988824 8570.744732 6036.701741 9690.881664 12264.89282 Alangicine 12366.76407 11231.00613 10960.61424 11343.86701 13280.64695 13901.64506 13657.91033 14843.95867 12336.82051 14593.25556 17540.8484 13253.1803 14128.28157 15169.39748 12840.80254 17756.36114 13650.70965 14886.02397 14613.53699 12937.11447 13799.03559 17750.30411 15406.45783 14836.53786 14430.07106 15796.59112 13731.33362 Silymarin 39835.39663 35120.80891 30637.36323 12273.68668 16352.71292 21790.24444 15755.72279 23715.91148 18251.18944 24455.06208 25042.45796 18203.55648 22949.08921 22285.4483 20915.02169 26716.46832 20643.21093 17874.74618 17993.40348 13862.43346 17746.52803 19948.87042 16804.03721 24010.51468 17856.53813 16881.06878 16323.21279 Catalposide 9254.555641 9706.509948 9253.241934 7684.984944 9084.091357 8043.677979 9444.125914 11583.92643 7781.602943 8906.990306 11153.29091 10100.59822 11106.84796 8808.077816 11012.51957 10002.27703 9523.567577 10627.94881 9141.325831 10286.62965 8642.718864 9536.372521 9922.907737 10188.76589 10825.06346 10742.45946 10785.93961 Daphnetoxin 7564777.371 7687805.364 7428613.539 540861.7169 478286.795 548986.7015 627996.0091 760391.8993 686026.1824 939226.5982 982145.0335 1009898.534 826247.0685 589763.4373 832332.5781 744092.7216 685887.1934 763012.7006 696925.8532 716443.8842 718508.6304 671529.9191 706252.0608 737845.0797 784793.3587 630784.2533 701405.9816 Hydrocortisone sodium succinate 355347.6296 356708.1386 346048.52 22370.27549 17541.71006 22804.8311 27965.11885 32607.42985 27971.22147 42605.72135 41942.87849 43504.201 19666.12742 24388.50215 36948.34365 26291.20935 24940.75645 26353.03021 14851.14352 28147.14413 31993.31595 19774.22516 31689.04233 30510.85033 26939.32587 25704.69788 29843.14686 Isomigrastatin 28327.7196 33593.47996 29761.17375 29032.60488 33685.54904 37067.08747 31742.79365 34370.42041 33205.15265 32390.37944 34357.68307 36183.89126 30750.26574 31411.67791 33067.84962 42300.00464 33220.63508 33565.17652 34888.21488 33727.36755 35377.56515 32850.84456 34127.42424 36985.59232 33854.27554 34528.35548 33461.66256 Tiamulin 73.92073562 150.3250824 137.8504037 14065.616 11726.87743 8967.986577 10533.65654 7778.0679 9434.936898 10646.96699 11478.01547 8631.176649 16101.45056 24831.97941 12920.73241 18442.02662 17032.67193 16864.49432 17244.19448 16879.10544 19246.94569 27086.8211 26453.93333 33390.10642 21701.57987 35808.24021 31663.44784 Salvianolic acid A 14866.27047 15505.78988 14132.97459 9993.413255 10562.84367 10232.33575 10058.40458 10213.573 10650.76259 10156.1353 9139.950563 10478.6486 10252.25311 10980.3285 9918.314188 11082.63397 10011.4808 10366.31062 10173.1712 8991.777047 10352.38039 9241.220036 10829.44249 10608.88353 10735.83801 10531.93199 10768.37313 Fluocinonide 147852.3322 146376.4245 139247.0686 97938.19805 91493.56802 99584.37974 89845.56956 94931.89249 89250.10029 92057.41059 89505.89892 100983.6687 87174.70016 95982.22232 95234.96837 111928.5579 92567.60425 91066.89461 92955.02558 92577.75487 88544.81243 89800.71414 96313.77801 100304.7535 89991.93564 88166.35579 93213.24875 Microlenin 9453.845159 11108.61234 10075.78692 13046.58319 14361.94084 15558.71645 14282.89878 17569.96236 13620.73384 14847.06267 14264.43075 13002.1729 13784.52875 17841.88055 14780.49298 17719.16576 14733.79169 14246.91409 15263.87338 12968.78722 15156.3612 15928.0788 14672.74572 16407.22689 13657.10359 14705.18874 15046.74247 GW 1929 28319.61915 29673.12524 27769.15081 19618.06717 18257.24059 18896.62979 18764.44122 19288.18014 19222.14309 18343.14081 17724.09641 20311.8554 17175.54216 19141.88486 19155.61113 23323.78791 17561.11536 18214.87553 18363.41482 19062.52512 17629.3256 18278.74773 18224.319 19854.36295 17441.04104 17313.40482 18516.44826 Deoxypumiloside 19261.36383 17699.98052 18062.45389 17079.20055 16888.51002 15916.91708 15966.73864 16171.75576 16077.98923 14866.6381 16366.52552 15843.85425 16507.80947 15903.30816 15222.35104 19091.20264 15916.37692 15734.53163 15853.61384 16782.35427 16162.79163 16419.44365 15853.6284 16044.00696 16205.56379 17979.25237 16352.80352 1-Palmitoylglycerophosphocholine 1402.353457 542.5799921 946.3772662 88384.47868 82769.31728 60854.46775 69781.72795 52645.50257 54219.17083 20682.74177 29932.20737 17637.24088 41915.27895 66118.7453 36400.60612 54711.97106 48206.56829 47779.1896 48125.05136 46708.15072 47494.06749 62141.25871 64069.20105 62160.49638 44351.49416 79605.44911 75175.79469 Raffinose 1773757.836 1762498.552 1697497.039 376772.4274 343368.5223 393435.0695 428625.0694 553359.4049 460473.3787 560809.8855 584401.95 548423.5842 536896.039 409136.4385 533582.9443 513815.1116 465052.3106 500945.8147 479067.6072 451966.1978 464346.7162 471145.9517 465565.6233 496033.302 506560.9498 428261.8683 470945.5006 Sulfoglycolithocholate 1442.516122 1490.045542 1053.674649 12092.79268 38437.34641 30552.03382 28750.8656 31045.19829 14816.44671 52469.90239 55508.58556 31539.55141 44451.55328 53998.56626 32017.03342 53840.13289 44361.40853 43088.82188 44710.34706 40770.27801 45739.94555 75167.15386 27111.20774 39451.65965 58325.41003 85736.3174 36319.59725 DAMGO 85.45245115 265.0525304 0 3313.918178 10142.44704 8548.479645 7490.284398 8460.094204 3995.605241 13321.13252 15036.15302 8096.302132 11997.94113 13573.02079 8884.723814 14655.54086 12039.5653 11177.72713 11599.5322 10942.88271 12737.8019 19273.94565 7644.638269 10866.20314 15119.69266 22009.27575 10433.02353 Harrisonin 66077.81715 62855.75762 60118.43466 73936.61449 72231.45959 74702.48038 70548.43037 78094.06376 69680.00121 63649.05633 64417.11214 69757.91288 65640.6538 67939.2441 75785.60013 87195.31807 70701.14263 74180.40918 70328.0628 69990.4123 69216.83342 75457.75649 74664.79283 73629.12322 72112.95515 68241.86456 77575.23242 Mometasone furoate 205128.1965 200790.8087 194134.6207 34705.80398 30722.1568 35715.97911 41417.05602 50820.14959 47678.67865 53501.0729 58015.2581 53996.52476 52452.41096 39207.59883 52361.89507 48569.97751 45614.68292 49667.05924 46173.23983 45407.32069 45807.62368 43660.05848 46161.46057 45532.18447 50591.03114 41022.42324 44587.76788 Beclomethasone dipropionate 0 0 73.09970803 9496.383669 15205.52518 8326.122543 10767.059 18199.13782 13194.15142 16197.28469 12886.20992 20954.16013 30589.65477 10940.68261 11970.05225 19327.66931 13120.33052 14833.54023 14892.17449 14641.51415 12937.40252 20572.01022 12361.63199 18784.77927 13211.00104 20697.49041 13171.56874 Streptothricin F acid 0 0 0 80370.39317 50273.73353 58546.87556 44542.77111 25132.99605 41460.20056 17045.43104 15490.77766 26595.63992 20097.35863 25348.89795 21444.12368 47761.83753 35967.76031 38098.13972 35294.71705 35496.66866 40896.39038 41490.61766 29336.77831 34345.40398 24657.3309 37479.98776 40742.39104 1-Linoleoylglycerophosphocholine 391.144353 359.7546755 259.9526703 72995.73334 68345.24726 51327.85662 54538.20827 41310.09953 45013.93485 12389.28549 15620.01005 15878.82651 25782.99565 33766.88874 22417.23681 35939.4492 31387.61545 30800.86251 35803.91041 31836.57346 28767.31478 34718.42785 39338.85278 37558.31891 26941.05783 39712.51673 41711.18935 Karwinskione 277410.6289 284277.326 278916.1028 34502.83461 33439.33247 39541.12544 36881.25998 38329.31079 40250.00491 42351.74088 42139.78951 43489.27765 36157.45633 39718.76157 42469.98396 46031.86874 38718.46347 40485.46192 39786.91001 36956.80216 40978.37157 37377.18244 40588.60654 41350.6162 41741.53422 34220.59784 38358.93377 Satratoxin H 1054.839597 1417.05341 1173.117848 3431.488228 10015.74917 9813.338503 9115.616664 8387.43216 4724.580335 15529.51334 15400.51248 9539.421187 13937.73505 16533.37786 10093.33672 12594.89535 14537.28593 14112.25983 9911.544098 12480.24954 14962.14463 21230.57298 9429.027253 9225.909504 18094.34443 24650.43507 11624.53086 Uscharidin 0 0 0 24901.92204 17207.26533 19277.11507 13934.88415 8725.859431 13201.53285 6016.23353 5432.300766 9169.890665 6270.884087 8681.504001 6656.680505 16377.13482 11235.64498 12167.24227 11526.56223 11926.9813 12601.66452 14110.06576 9009.542198 10773.49715 7865.870645 12183.1888 13023.46101 dl-alpha-Tocopheryl sodium phosphate 12530.84621 18269.96381 10521.51005 29409.61979 17535.5921 23311.66804 39896.21648 18041.24274 22384.33119 22940.94111 25757.79049 102093.1611 22878.11559 17469.3443 27840.16964 27217.56071 23897.81819 25097.58375 23095.49821 23212.6559 30996.99331 26899.97266 21976.66287 43989.23149 17358.92127 9201.912304 15317.76648 Novapikromycin 83.93131888 174.3272342 76.90356401 100271.3253 98045.71167 62544.49151 67885.48822 51093.08132 51718.15568 13501.17411 14707.87906 15603.29927 31205.86848 38181.28512 22542.54774 40270.03444 35330.95246 39171.68534 40328.35178 34824.2226 29161.95214 42633.02672 48522.25246 42440.4852 31330.89399 47634.84708 48032.47558 Belladonnine 0 0 87.27312287 29322.54687 26213.69402 17316.34705 18618.9651 15839.57586 14749.41425 4207.532414 5940.354653 5138.480302 9901.957299 11506.11908 8809.948413 13452.47393 12062.51067 11694.74699 12539.27311 11083.67299 9812.813904 13969.10558 15053.44893 13846.85334 10167.09098 14304.57076 15240.07259 Morellin 190939.6885 182152.7672 177852.2203 18420.73 17714.05842 22491.7399 19472.40019 19354.56675 19678.93572 21666.76773 22846.63525 23732.26404 18768.27309 21258.14363 21978.69258 25470.93337 20742.77858 20332.37569 19898.16557 18811.02702 21787.49008 19695.86825 20816.14513 21888.54201 21145.04957 18299.18918 20424.21932 Jadomycin B 361848.1217 363483.8337 350964.9221 98613.1459 97004.9325 106482.0376 95422.71797 113441.1016 102252.7777 103740.1673 105094.2308 98945.89093 100064.4851 104647.6411 106865.9736 123816.2429 101284.4452 104849.4801 103154.3682 95317.06464 104010.4757 103254.5478 102038.3488 115394.1546 99902.6064 100120.075 105217.8453 Eucommin A 76513.67338 76976.62911 74064.59653 21842.07748 22346.08865 22272.85604 20926.67317 25527.18918 22389.91805 21308.81816 22033.30101 22808.96008 22709.2099 21795.41055 23375.77392 26529.71077 22491.51065 22742.05346 22682.12487 21161.53653 21216.60222 22582.35516 23120.19206 25010.0661 20486.30621 21809.92967 21843.86346 Pandamine 1047.976397 1337.460231 1306.753014 8454.135788 22820.05104 19640.61508 18394.63601 16542.50656 10231.17868 30197.09241 34558.34601 21775.99969 25938.24174 31774.75194 19124.63978 31342.12164 26810.54922 26675.18042 26497.9514 26650.96987 28763.88936 42322.26366 17805.37375 24234.27352 35536.38253 52159.19128 22399.27081 Butirosin A 60659.63762 57539.64196 54246.2759 31823.90498 31707.56613 34316.58215 31009.34063 30869.37264 31226.46891 31338.23191 30860.37943 34181.43293 29607.77141 33886.39407 32845.99488 41971.76136 31124.27893 32418.50187 30845.22081 32660.07826 29192.68339 33653.176 31696.74735 34077.39027 31935.50955 31155.69479 30927.45708 Labriformidin 79577.96784 79628.78111 73686.45085 74988.02905 72543.40991 73966.33238 72210.59211 84899.04496 67456.09696 72803.68132 72070.50452 74587.68908 72050.09707 77687.11951 78694.63402 95616.54518 75412.14473 71560.78957 72979.32924 72998.48535 69316.74543 78207.45921 75599.91526 79637.3822 72720.39028 67570.2842 75750.66213 Protoaphin aglucone 169928.3759 170749.9116 160279.754 43835.04963 44637.26397 47709.26539 45400.2447 47636.37692 49811.36705 46932.34015 47908.631 50832.29785 43653.86334 47601.81089 50486.46051 55271.58182 47911.47753 45545.7011 47636.58403 46097.28445 46723.31189 46015.62085 49896.8812 48142.48115 48027.98339 45164.12453 48396.26611 Coelichelin 0 0 0 20739.323 17711.07508 20060.91336 18919.33045 16218.76329 14181.15898 11156.60272 13988.35611 15124.37867 14429.84654 20494.28844 18211.60761 25291.13384 18327.9362 19067.01798 17552.09238 17665.49178 23499.52244 19068.12261 20314.34105 19935.15551 18132.8741 19127.33856 20696.59614 Sanggenon B 48468.20911 34931.00649 45274.92831 33331.16931 35229.35314 44195.91265 43436.85798 49132.36909 41433.77543 45602.41164 42606.25984 27154.00301 41709.75992 43376.37784 44203.2617 50896.23608 43222.14941 36829.89994 39893.56023 29037.43638 40331.79512 38613.31104 37967.5596 37233.27607 39058.83834 37779.12492 37003.15436 8,12-Diethyl-3-vinylbacteriochlorophyllide d 2614848.526 2726448.291 2667787.094 382821.8157 379883.4041 440053.2571 377654.5224 433099.4959 412568.7417 447099.675 456241.2015 471265.7825 412548.2408 425457.9306 464762.1023 509530.3445 419190.2141 432938.1993 425615.1816 421765.5442 437679.3489 424893.4009 447181.7003 468746.251 431402.8885 394813.303 408832.66 2'-Norberbamunine 66006.42983 68502.49265 66141.21395 29528.99257 31376.02092 30017.14818 28459.47878 30300.55693 30026.41238 31069.25722 30493.44663 31710.5421 26996.99892 30767.33654 31419.65466 38625.20219 31452.48968 32213.48339 31641.30976 30218.34684 27891.57349 31451.19505 30830.4746 31802.42255 31575.24793 29930.70753 31699.09022 L-Urobilinogen 245.4839778 329.9455486 345.6719679 2814.75152 8662.140317 7383.62346 5987.37372 6042.750177 3232.602752 11488.44344 13675.25761 7983.262781 9564.821671 11924.14718 6788.32306 11642.76615 10262.93677 9948.306588 10042.67525 9336.644086 10838.42125 16419.39341 6412.502986 8980.307485 13379.74225 20503.77599 8918.21796 Lividomycin B 66263.71236 67412.44209 63688.5213 10859.51197 17939.0969 25696.66794 24688.99787 27437.94312 28502.83531 16397.40605 16263.63622 12564.80396 25633.62932 20280.93811 21770.19394 30717.38949 21420.19224 27686.11612 12510.06246 14904.43463 26700.46802 15355.85793 27369.10923 30963.28748 22159.88039 27102.60535 28221.8083 N-Demethyl-desepoxyansamitocin P-3 56822.29985 57714.54833 54275.36098 44895.64351 45376.2121 47016.09098 43732.46509 50646.39367 45015.3686 43679.38399 46066.7293 45226.75825 44003.73046 46669.92988 47996.90971 55392.96809 46001.81657 45902.29691 45626.38617 44190.04915 42701.75254 47256.21693 44972.43644 50027.20064 42937.54991 43707.39481 46861.2586 CMP-N-acetylneuraminate 0 0 0 69966.85678 45926.31141 50470.71163 104974.8071 23377.98448 81565.48062 41421.52897 32473.158 63292.87491 47247.38724 114573.256 59986.78386 96893.38493 62938.85007 64673.55374 61781.17315 61900.52053 127358.4651 60504.98763 103399.5196 25371.24068 51939.22562 30491.3066 84525.28868 Leiocarposide 44588.11782 43768.49001 41823.39524 15977.58966 14268.45179 15380.54254 13896.79424 15206.60882 15179.68434 12769.07572 13195.65725 16626.74709 13036.35953 14082.9077 15110.16377 17547.48496 14263.96232 14233.2773 14150.41543 14193.24318 12017.6475 11537.6562 15184.83346 16767.71825 11778.46132 9001.287377 15308.0779 6'''-Deamino-6'''-oxoparomomycin II 1062769.565 1134420.004 1112839.613 137190.9564 158050.7474 161263.7796 146186.0311 164190.8143 159975.5978 180082.3568 186392.4975 164336.5689 167534.3338 166941.5682 182454.7274 202912.8518 166865.1257 171954.5845 168494.0901 168295.3407 166798.7115 165058.1698 171197.3816 185903.6197 175336.5562 161993.4852 162207.045 6'''-Deamino-6'''-hydroxyparomomycin II 71509.17394 75259.76292 73029.96 9262.256536 10770.1711 11504.35623 9824.767008 11207.69 11240.64023 12192.5011 12052.54577 10851.04895 10728.07482 11919.08963 12065.76751 12931.55054 11125.92474 11174.80599 11884.11145 11033.56248 11033.12533 12161.50552 11297.96099 12626.10149 11696.96329 10492.94033 11634.87799 Penitrem F 0 0 0 9200.423386 12041.08328 6352.568516 9290.641398 16384.90339 9753.025704 19499.80826 13408.51377 23416.86064 39249.98311 10611.12295 10852.5108 14459.44333 13036.33845 12982.98714 13354.75214 13786.81171 10859.57106 19671.60431 8274.355401 17382.5896 10285.47788 18594.79028 10439.16129 Thalmidine 0 0 0 108588.7103 87889.20688 92330.06488 74563.27708 44958.07888 66705.49854 35382.86101 28423.6818 45742.77709 35424.70832 56126.00184 45402.63505 89945.24543 61420.92533 64029.10353 65382.07386 60855.07212 74029.00576 74535.75472 55171.65813 63373.467 46167.76936 69633.59844 70273.10841 Mesaconitine 1384139.514 1401620.51 1411241.041 152776.8376 166974.7538 181109.2908 158429.6445 179913.2002 173465.3716 191712.0135 200331.5349 184448.0261 176733.922 189258.0598 186056.0489 234960.4693 186643.9896 190073.8634 177636.96 174370.6833 179982.3088 181556.8655 182829.6082 196283.4353 186973.3687 167697.7038 172559.3547 Phaeantharine 401937.5637 417479.0548 412469.4947 44668.90788 46734.14982 55182.16054 42956.3646 53280.4751 48188.73878 56077.72112 57171.89079 51401.39435 50735.83606 52891.18894 55723.41037 68436.87242 52989.12434 50228.34835 50073.1458 50147.66064 51055.87152 50528.73144 50376.82658 56832.49516 52556.87855 50392.21843 50974.1872 Actinorhodin 0 0 0 98422.43389 68976.62208 77416.64416 106408.6155 41984.89026 91711.70125 60424.14074 50303.11157 86766.70754 67875.13113 126532.2567 79843.73045 121798.2422 79141.64783 83318.52717 79040.97105 78077.9012 117385.0234 87657.95217 103740.0041 44651.49923 71475.34528 51923.93388 100773.5519 Aflatoxin B1exo-8,9-epoxide-GSH 0 0 0 25142.86817 18995.46503 20283.041 29759.98523 12277.1564 25387.92266 16293.09736 14019.34825 22388.67988 18478.6868 32074.66997 20917.12602 32496.02403 21161.92476 23712.03432 22156.44854 22030.84074 30836.58657 22539.48853 28315.53689 12166.34121 19982.13816 13417.72728 25414.57196 Perphenazine maleate 109042.6232 104471.0937 100350.5074 39113.58427 35884.29154 40646.95519 34389.56841 40025.39071 37761.28782 35491.70556 34037.07978 40685.05839 31163.37967 35907.47277 40097.04514 47725.86964 34471.32414 35982.46 36176.69125 34102.31222 30512.96421 28776.60564 41047.29169 44879.95147 30141.60762 22886.86228 36084.22839 S-(PGA1)-glutathione 49486.8264 49173.64595 46815.58095 23079.77162 22737.89497 23616.45364 22848.41383 23684.66934 24990.17201 23075.87804 23007.97231 26826.87518 22999.95206 23765.13829 23396.56396 31273.25621 23843.30019 24146.33948 24113.42641 23658.67095 23296.22478 23204.39806 24781.98922 26334.13466 23997.79995 23299.40662 24555.32864 2'''-N-Acetyl-6'''-deamino-6'''-hydroxyparomomycin II 455071.3773 504583.7301 489184.7269 60963.80633 60105.01541 64022.50508 58126.87771 63976.53808 66953.31156 74362.73365 77068.09454 70117.148 71916.43714 64518.07702 70623.16121 81219.49322 62766.26609 63210.59965 70516.94492 70812.93869 68497.21644 68393.05969 65691.65573 72546.39742 70217.32037 67357.83341 68435.62699 9,10-Dihydroergocornine methanesulfonate 134935.2676 147994.2739 141524.9388 18161.67371 18449.58777 19355.80701 17681.09672 21366.00949 18122.33816 21884.71302 21624.48279 22168.825 22709.83172 19567.36659 22422.21378 26488.84809 20699.34409 21620.47521 21044.19575 21708.81225 19036.55334 20820.34047 20718.91226 22589.69269 20434.10956 20791.36887 19354.95222 Jesaconitine 951266.7241 993575.002 999150.1874 98319.8464 104496.2406 112860.8575 108955.7287 120207.8505 111497.3265 129300.8628 142148.9224 127038.4897 125265.6188 113478.9153 128043.8089 154273.3426 119916.2976 125004.4398 126680.2339 120813.7883 117068.0863 121617.8355 119903.299 132715.898 124014.0034 113056.8261 117573.3124 (-)-Ditryptophenaline 15558.5179 15263.70855 15232.88412 10495.58134 9970.138916 12117.83623 9016.148618 11927.35033 10290.1164 9762.59496 10380.60888 9899.605413 10471.33227 11302.74392 10960.3306 13853.45123 11717.32252 11110.38516 10580.87085 9719.50963 10678.84868 11934.95541 9762.082092 12461.45184 9776.192614 10390.47774 10913.1379 5,10-Methylenetetrahydromethanopterin 496216.289 485467.7572 461334.6727 31912.25122 31463.49155 39538.77743 30194.01899 32494.39453 36351.29549 29286.63917 30711.45546 34812.74831 27216.25219 35041.46003 37088.47871 41791.09599 32060.8462 33200.51932 30421.9667 29849.61313 31211.39612 28303.92698 36841.54434 38707.01645 26559.37087 21492.30758 30670.42337 Cephalomannine 0 0 0 31960.89101 27905.25863 28574.62335 32290.2433 43999.25941 28862.21809 38520.83254 33144.9302 40053.96156 43862.73704 33521.77674 27874.15949 41835.87683 32777.86315 33157.06459 32893.76657 30048.46888 27160.38667 35045.7385 29086.29236 34387.34947 32705.99605 34977.12974 26612.30611 Cassiaside B2 170588.2255 162470.7103 164948.579 20247.59709 24316.06313 32977.24799 22040.39163 36861.44119 28584.61453 35608.05399 39238.64504 33295.944 34590.70985 32121.37752 33845.32334 39884.16212 30852.20375 27945.53425 28162.13393 24011.12815 28062.64949 30131.66295 26333.66033 37303.37802 27103.42131 21096.58201 27183.79857 Scopoloside I 0 80.43304545 0 568361.6416 437419.8574 475282.3134 347821.6293 209688.9881 313257.4104 160089.8654 125924.155 198264.8219 160470.3756 267238.6147 204278.0366 411611.7534 296358.3746 309878.6739 301659.8979 280392.5431 358510.881 357970.4169 264538.8197 295342.123 217300.7584 323512.5764 324534.9749 2-Naphthaleneacetic acid, 1,2,3,7,8,8a-hexahydro-8,8a-dimethyl-alpha-methylene-7-oxo-, methyl ester, (2R,8R,8aR)- 1815.451103 1896.53984 1805.604043 9720.143844 11488.31236 11008.88877 9332.166887 11058.30469 11550.18346 9543.881922 10945.38085 9610.381378 11326.45744 8486.097797 11276.56793 11990.6175 11775.88747 10930.37378 10948.68114 10412.63028 10158.99531 12819.69737 10543.9879 12059.93968 11251.25044 12173.81242 12394.2731 2-Hydroxycinnamic acid 278.9081048 230.5856074 323.9351065 381451.573 337635.8086 383981.6393 244051.1204 217066.7767 291184.3348 208071.6395 205925.6348 226425.9441 205838.8962 253853.9416 382576.6318 392891.9453 262652.418 271947.4825 266487.7828 275520.4396 255192.1158 297786.3144 231210.3746 190608.7638 232823.8646 250872.3407 238601.5015 Carvedilol 43181.03403 53493.81088 47252.8724 67977.13067 70953.34174 76775.97181 67135.36753 77726.09586 69032.94018 68074.78659 68193.52258 70489.82837 68871.84504 77818.79965 72926.24707 94495.50044 72563.65413 71512.61407 71067.05227 67419.36858 72524.58121 78166.1421 72263.24997 81977.14368 68253.2197 73105.23567 73058.10339 L-Hexanoylcarnitine 1124.165472 1147.749027 1093.682058 42177.47417 50287.43164 47594.19195 52496.50199 38643.32713 51597.80993 98185.85663 100789.9171 68084.8424 128274.8167 79740.10114 59493.58381 87401.94985 67465.58502 64712.83334 64198.2701 66501.04942 62038.04728 65232.91803 69980.06184 45979.02898 111458.3424 49337.96277 56875.04445 L-Isoleucine 9070.102137 7397.543949 9160.110372 5913158.047 5166368.219 5664140.298 4668572.038 4182125.652 4971850.8 3832464.73 4537635.74 4893636.235 4952769.355 4432286.064 4551802.799 6772960.775 4680906.546 4863721.6 4682140.364 4742957.711 5353385.726 4990812.897 4487021.627 4217564.932 5024213.117 4361982.812 4060817.331 Gamma-Glu-Leu 911033.8885 883032.2533 887759.3925 742562.0622 773332.6253 809002.4469 762214.4625 837999.3509 730096.3894 827665.3068 817307.2545 806215.6871 758521.4652 802179.4888 802627.5246 1041481.242 823611.6615 837473.8623 806783.5825 788401.7886 878708.9273 883990.325 768352.4828 892010.4687 793598.978 811557.3258 811709.6536 1-Palmitoyllysophosphatidylcholine 1113.730989 1403.246985 1181.44411 42500.59702 35914.84852 29875.95951 30168.32568 22865.2258 27687.01456 11031.45242 14914.42989 10212.2957 21331.64611 34752.38727 19790.3902 26358.88033 22097.19556 24384.96621 24261.90536 25592.69036 25172.90427 33018.76253 33894.87371 31800.99979 20737.37451 39145.84805 38353.48528 DL-Phenylalanine 4493.31675 4045.969085 5169.259624 5247598.024 4711269.694 5292507.506 4619810.71 4196840.961 4457658.125 3844230.101 4026219.285 4706824.473 4683636.365 4139999.464 4303361.05 5648877.5 4316677.117 4460936.565 4409441.895 4300265.304 4856914.572 4631435.492 4200411.302 3493518.958 4062637.578 4162435.367 4025309.217 Sphingosine-1-phosphate 704.7774269 330.009865 374.5508871 39232.7661 40755.29534 33465.69212 36640.71105 32559.1473 32868.84808 16388.70079 14957.3364 14511.53682 27429.86479 26795.61287 22275.95155 29466.0427 24564.01278 23273.44302 25719.14265 21952.27386 20732.65448 28720.08215 29364.42973 31322.06069 27084.59145 40552.27764 43507.44841 Uric acid 580.8133652 82.22962553 95.00524267 236885.7352 297957.4355 272361.6806 352928.0824 252942.6598 318042.3069 316828.2971 318089.4203 325965.0134 378076.9975 313311.3045 171895.6843 433530.1941 273279.3847 307284.1548 275217.0086 294111.6269 377812.9356 243077.3473 310788.1017 131728.2315 264381.1935 210391.4496 267576.2915 5'-AMP / Adenosine 5'-monophosphate 320.7856251 350.7973881 226.7404522 215612.0406 36714.52684 148987.8937 175400.3441 41247.23423 208854.1659 63283.86067 30706.38591 156853.6662 44447.11305 158572.6282 149181.0184 194769.6354 116018.6135 130715.4905 118879.3669 144461.0402 90111.15448 57897.5196 193158.8326 193227.001 105905.6414 140392.9776 246582.7067 Glu Val 0 0 0 65002.76064 50754.26368 65472.86197 64128.13956 48802.10863 54414.68359 74143.19909 82541.86912 61155.66078 62041.80233 67883.25637 83851.84667 78895.89875 60122.25275 62234.64473 61111.50563 58084.24345 49063.71417 52106.6554 54170.10003 49034.12808 72872.51962 54054.03862 49272.34446 Leu Glu Ser 0 0 0 327610.7515 313421.6361 314144.591 334462.9025 202877.3306 267811.9647 123607.776 96665.67137 243619.3651 132047.9623 175444.2137 127257.5535 322807.3904 217767.3582 223706.7533 223643.0253 227170.8828 260059.0979 246358.1346 203221.3741 255034.5882 152809.4589 232097.2049 278738.1844 Ser Arg Ser 135495.438 134840.2818 132739.2582 137515.7676 145581.9561 149725.0011 135209.409 163470.76 135369.4898 153641.6797 172960.8913 142108.857 145906.2881 155754.5826 146953.6595 188637.3732 147115.2674 157852.163 150696.6425 144787.7787 149262.1734 172797.1556 149046.5458 165999.2186 154337.1752 160776.5629 153360.1527 Niacinamide 1762.894621 930.7006039 1510.914229 66122.44974 45111.82774 47359.61782 76713.48194 33657.40554 79364.40644 35226.33301 43123.2043 37572.01746 30104.5126 43423.22344 30928.51421 83796.13881 49471.73133 55228.07204 51814.90203 51894.0091 76072.97769 53417.65776 80121.79683 59128.64634 52852.40142 38731.21031 54147.40662 (S)-AL 8810 8615.810948 8549.041662 7974.31804 72592.5468 167861.172 157244.4433 144119.9355 158171.1384 82994.43874 207908.3898 223089.2792 145807.2736 191198.4132 223427.6761 150517.1978 230466.4602 189960.8761 186528.509 189043.254 169706.1327 194367.3149 271559.6666 141619.4439 179666.3376 225415.4926 289424.0711 164776.847 Phenylacetylglycine 118.2512652 0 109.5988496 27434.22598 29125.39514 19234.55949 29366.46411 40745.63017 30227.71173 58126.53147 42009.54295 34282.16351 36122.00575 38254.29583 51566.41108 42607.52864 33991.33697 33101.43297 33557.86535 33138.93874 39828.34766 22738.59999 42666.34369 24348.20553 27110.87476 19886.94404 35948.60317 Pyroglutamic acid 17054.8248 18008.48531 19941.43322 524875.8131 506608.3078 546633.2689 600458.9579 503559.3895 532939.3952 354325.0562 438367.5429 466092.0983 433291.506 471453.2772 564767.0659 701502.2735 486966.2554 542105.6419 526558.3518 545374.0132 490368.5901 458842.37 517760.5869 434188.2219 430986.1265 427802.3153 489405.4174 Serotonin 0 0 0 669806.3061 441264.9338 608073.9553 659602.9817 349144.4583 664789.346 727775.3548 550365.8824 822240.7607 499718.7855 757624.1927 693647.6981 908595.4291 665196.4973 664247.9859 669989.8176 642263.8369 633825.2591 580567.8827 931738.3723 782311.5919 653831.8825 826822.8512 777964.6268 DL-pipecolic acid 5774.56056 5080.503943 5823.059575 79088.99154 95160.64558 120541.6144 117487.454 101042.8436 104186.7863 93693.06677 81776.75637 106458.3792 102974.3513 122966.0322 112165.6963 167963.3941 100142.2219 112515.6954 106958.8466 112089.0996 99402.68242 119550.0124 126713.1042 99981.41181 134363.3995 80565.49554 114925.6358 Acetylcarnitine 608.3689442 706.7094904 414.2403938 2314689.972 2515480.594 2958123.074 2594482.458 2519523.905 2642607.802 2733417.993 3778472.396 3102926.099 4013851.568 2934053.534 2848479.005 4480722.919 2712951.617 3037388.505 2924560.777 3072869.835 2517146.164 2782960.179 2792610.7 2323287.784 4066815.244 2542186.37 2660925.317 8-Amino Caprylic acid 2149.355421 2669.964285 2301.876924 437692.586 646882.8581 699702.4364 806940.0601 789969.1596 829677.0876 1059146.179 1292321.607 1074402.27 1195936.91 1020631.759 1216133.681 1327825.374 892020.4625 910556.9496 899719.0184 915310.33 527174.8203 815738.4282 851795.7044 727844.0915 1089636.759 632371.9776 882386.0923 GSSG / L-Gluthathione (oxidized) 0 0 0 511633.7482 342595.2961 368819.4331 782541.6541 171836.9884 611522.4839 300677.2625 236309.6803 456273.0956 350223.1928 858471.2186 440346.6555 713781.1255 464664.7767 477054.5522 469145.147 468765.0386 919784.6488 457715.7229 768339.5423 175503.9334 381297.4509 223835.7808 622429.5015 Carnitine 5499.423043 5558.294121 4793.531657 761086.6287 626983.3286 950811.4151 764320.8805 762897.12 798598.9112 868712.7341 744251.4663 1329899.063 982161.882 984959.5403 1028437.93 1336003.802 854116.7118 962474.6804 818889.7896 861546.1364 831758.5334 941129.8559 983116.454 942809.0176 817900.7209 824223.7455 972602.3315 D-Tryptophan 3088.595145 3034.200289 3038.200597 3307071.105 3627642.521 3661765.679 2527539.242 2845828.161 3134054.478 2937189.438 3502218.302 2882943.847 3225588.161 3473053.868 3954618.533 4033693.809 3224128.127 3292504.785 3189997.665 3173655.41 3123629.661 3329177.269 3425656.688 2289020.03 3147894.528 3119108.552 3402745.124 L-Methionine 103.5800119 77.80810677 0 1541130.67 1182028.851 1629643.139 998405.9317 1189313.333 1309867.877 743430.5863 847075.0668 1118648.119 839729.3555 1140396.283 1836930.035 1819406.517 1196466.09 1233938.588 1210190.815 1211987.465 1055140.072 1339659.642 1067634.773 1255651.127 1170876.135 1317952.195 1127528.843 Xanthine 1989.829631 1670.760187 1708.677063 207464.6838 195479.8265 211097.7449 165936.3641 119837.1617 233938.5925 71011.3186 35305.72476 7214.240055 103923.8747 191182.1614 146833.1471 234677.6397 159464.38 163325.0456 154742.438 153269.698 184487.2216 161093.3823 181612.5598 110968.0119 193884.1013 141263.7368 194627.6395 L-Tyrosine 4042.237742 3716.259641 5104.863428 3275127.564 2838311.904 3401957.938 2086723.41 2011232.017 2543668.045 1846337.869 1838318.841 2028872.022 1797501.379 2166067.312 3293779.915 3388204.178 2273783.978 2372374.962 2305732.215 2361152.806 2226336.724 2571421.893 2032145.974 1753879.044 2067527.131 2166809.368 2096123.755 Dimethylcaffeic acid 98096.69295 102546.0583 98821.5391 31308.65704 27907.27277 32365.71497 30182.0019 33695.98239 31034.90711 30731.01499 30843.01608 29770.1426 30301.26845 30099.94931 31519.70013 34509.07305 30515.29269 29945.18176 31531.91061 28826.43305 30921.83309 27521.03068 30878.55819 30617.88824 28919.7176 26520.79722 33067.55023 Tributyl phosphate 395255.2643 455726.4797 346781.6657 401931.3096 307873.6103 369966.6535 477288.1675 309793.0294 348978.5561 342628.3656 376867.747 805910.4773 341220.2126 319216.6733 395193.105 416991.8934 364714.4218 373290.5462 367308.1857 348864.019 420651.1402 390035.045 339418.2764 502255.7809 299903.8733 212836.537 286751.9832 Adenosine 997.9709446 836.1629385 676.6703713 574056.7425 440340.5058 951368.7287 992385.2564 473291.7598 636571.4904 765350.8388 438764.3287 853439.508 502244.4705 1604823.315 801680.7507 1442082.305 982115.8664 1017409.601 1000500.62 1011461.743 970237.9999 1069321.385 906710.6396 1155480.947 1199270.533 2445588.752 1385255.09 Kynurenine 0 0 0 13464.07452 24082.28828 21730.5523 24584.81649 14130.67496 14456.50443 20589.78344 30503.17752 26108.39378 29493.02648 18667.31618 18050.88836 22581.42061 15050.70053 16516.2317 12601.07012 29570.46997 8161.905316 25519.68261 31025.21366 32265.93389 16986.48969 24750.09894 38088.18884 Inosine 291.9270904 0 157.8053536 133655.9458 110743.5402 90456.55868 89725.26287 51765.87797 138488.8632 34710.10201 16724.35746 14203.38291 32157.3441 80630.88659 63979.30908 124792.8595 87289.5879 88431.66451 88827.25086 86236.40294 125811.7118 110502.9703 131894.6944 62916.41768 80696.88232 102036.0189 149832.4237 Hypoxanthine 2535.695227 2135.831624 2272.380678 365830.0046 375587.7008 363030.2352 300985.033 109231.7432 475774.2262 54372.63047 24608.36344 8737.105657 66035.00719 438827.2976 219540.829 411164.8921 281161.6039 281623.8446 279150.7213 275901.7102 396561.4635 269485.7436 387565.4731 145765.193 337469.2885 214339.8569 523221.6542 n-Pentadecylamine 278225.2496 269537.5151 259548.8863 101186.2576 102056.2715 101384.5812 98816.43812 104007.4067 106343.7996 101041.8097 101262.4467 99426.7354 100313.5734 102150.7946 103947.725 114793.7022 101732.4115 104296.7711 101748.3219 94992.53168 97485.97064 100430.39 102547.5931 105231.5819 94966.03928 95714.35384 95378.58916 Pro Leu 0 0 0 252829.0052 215380.5919 257460.2652 151361.1538 195027.2596 188301.1949 207077.4027 265245.3653 183855.5982 170494.8295 264875.3774 269056.2161 369204.5226 244380.3549 253309.1944 240915.3143 233176.7486 200946.4347 221237.9394 200686.5648 417996.733 184697.3926 231465.6422 446436.3942 PD-160725 2-hydroxyethanesulfonate 237197.671 270922.514 250135.8132 297309.5074 297624.0757 327285.7304 287112.2816 320933.435 294549.6616 297802.7102 295395.8959 303887.9893 295130.3472 326696.9904 311267.767 409734.3108 305832.8669 305798.8619 298751.231 295332.3315 299698.7676 333984.5322 292381.5205 330279.2415 302635.7442 314456.7957 306798.0281 Didecyldimethylammonium 972970.9415 831630.8569 881015.1645 386131.9087 419315.5676 420780.1142 373308.1799 405668.0463 423448.4086 405527.4737 404375.2196 370192.6369 416503.7225 426109.7583 435372.3876 488339.7282 422714.0824 425256.2504 419283.1485 403978.854 420152.4948 395399.5103 437567.4656 388756.3904 360938.6608 396087.5861 365787.9992 Isobutyryl carnitine 0 337.0758521 0 365610.0103 409691.6633 555430.5124 392272.6562 303994.4812 380182.5512 547637.517 506193.9884 707500.3625 635468.9724 566019.0183 469961.1343 603248.5343 460344.3647 460273.226 457755.8617 443200.7394 486215.3759 462264.242 513843.8973 326428.8048 552450.0473 369242.6171 436407.9365 Glu Tyr 0 0 0 53140.94212 44523.82712 60987.84146 39697.3303 31447.96959 35072.04835 46866.05291 48035.06053 29968.69387 27033.1188 40762.46561 77304.05818 50208.03741 39253.46668 39560.32378 38606.40131 37993.64899 24383.9358 34163.96867 33606.63575 23593.17482 41809.96827 33265.33053 31332.20068 Dibutyl phthalate 39728.59351 35846.06997 39112.37744 25275.52032 25007.06489 26580.17435 27749.87936 30351.90855 29966.66578 27615.18056 30363.43248 29256.40411 27350.36701 26006.32417 28410.37712 29230.69541 25361.85289 28734.03875 27294.22637 27037.31357 27560.00804 25274.42589 27214.09596 28694.23542 26903.95523 25103.86267 26527.19587 YM-53601 23990.58577 23987.62107 21964.84691 280924.3493 474869.7259 466449.1313 445145.2193 479936.4473 314312.0725 548799.5154 567294.3991 407236.3494 515391.1671 570679.6679 456025.1963 616251.0812 512168.6255 507418.9886 498809.7305 454637.6583 508125.2643 641348.1755 423056.0746 492618.9111 556558.1344 658527.8782 464711.7265 Choline 232617.1613 228859.9989 231508.8202 825541.3982 756710.5885 773499.8963 626593.0734 1021901.065 1675004.834 596202.0284 730750.2371 943485.6111 866181.2962 797564.7392 571643.6306 1352601.383 855954.5601 916562.5241 845596.6982 845376.5715 614662.441 965070.6154 913907.8114 761599.2681 567621.7839 754860.4039 737302.6408 Cytarabine 0 67.77276265 0 30865.22121 27107.04746 29672.44421 31687.38177 28097.46797 25567.90729 21741.96595 27287.87934 22560.55827 23297.26982 28346.64491 18450.84268 44533.83982 26705.99824 27965.84232 25021.90296 27996.66661 25984.21268 27466.60176 26981.97181 26860.86509 30414.76672 33494.91975 27333.78629 Diethyl phthalate 13193.12683 14755.60131 12928.98734 37444.07687 32857.35116 39931.19397 42699.79155 45621.4935 38912.52837 38402.05896 39239.05731 40764.47104 43616.14015 32514.05481 39212.52919 44273.00193 37603.6913 39071.59106 39006.91471 38244.45777 36110.8917 35358.81558 34266.49626 44624.59011 40113.73937 40097.43035 41384.05024 Guanosine 0 0 0 39188.28075 44029.32497 41431.17507 53498.74567 23580.45016 37866.19627 54063.6215 39443.53038 46019.6648 31562.67997 73596.15394 37193.37235 74470.41636 50928.05707 51670.82021 51327.06336 51858.11009 57002.49968 71535.99296 43325.86505 53348.5783 55564.54543 119042.5861 52945.49576 Xanthosine 0 0 0 19493.48221 32028.89666 32912.40278 26705.79594 24363.06846 44525.8448 22484.74901 17674.9178 7981.565674 52024.5744 42392.45292 16291.16012 37327.41364 27559.66384 28063.00634 29055.7554 28538.44767 30075.78525 23439.41793 23602.56487 4880.823745 41611.41144 11163.4525 48344.20396 Propionylcarnitine 82.85605574 0 0 324081.4457 325006.8428 680361.0959 309144.9529 391837.0587 382206.6546 369841.2507 512500.3048 559168.7726 546315.7255 389223.5689 562894.6215 567665.1297 398173.5831 396323.3353 395244.8084 389276.5687 300695.2466 289763.6035 400804.0649 224461.9915 339606.615 258823.5008 344243.775 Diethanolamine 7774846.734 7153680.857 6863202.498 92955.90249 81214.65795 85940.27299 75825.91563 86771.70376 83762.34743 102955.8388 100042.6212 111394.743 92128.81027 89833.47487 93357.83311 153214.7351 85465.50462 87185.51111 85752.36295 99346.20509 75747.55341 94119.88909 89965.79847 113727.3116 86714.46513 82569.06 91185.1379 Uracil 321.551134 154.1499137 83.21266311 95011.40579 110503.5623 145625.2157 128809.7612 87911.66783 138971.2777 96577.87807 101370.1923 89045.4619 159574.8434 113711.7164 81125.5671 163771.0891 107560.6858 116960.4847 107985.884 116900.2089 129269.2578 102257.9293 124619.5455 67646.91803 112572.0352 88701.92335 105924.2738 Creatine 2701.092265 2129.606853 2431.219116 752050.9074 601763.8184 858420.5798 653487.2811 542453.5149 793484.4751 668288.2981 974333.7128 1076137.006 741955.6507 761131.9798 1201412.194 1376645.562 841502.1668 943110.8576 745550.4489 762004.1362 793367.6872 990837.5011 969154.3667 1229274.238 565715.7317 798943.3088 1168215.322 6-formyl-5-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl 2-methylbutanoate 2038885.704 2012430.015 1931364.976 725170.6925 724276.127 810927.8856 738227.2365 846182.4783 757962.9076 698719.8919 709267.6918 668212.1124 715320.5192 771788.4903 765678.229 925078.043 738951.2114 735110.517 726206.7619 645055.0764 725834.4919 709805.3873 783247.1979 774694.5154 680461.2255 625816.8778 687695.6047 MLS000862200-01!SB 222200 13430.62441 14197.2041 13224.06767 169665.2052 338907.817 327600.1693 304952.9985 318252.2291 194166.4174 400565.414 397422.1339 285695.8151 358481.3555 407122.7522 317466.6202 438778.7607 373744.7407 358682.9695 372681.6179 319050.0643 374583.2268 474905.7249 298071.3037 346892.6746 402530.1048 472108.7834 333076.755 N-Methylthreonine 689451.662 691587.7138 659708.2041 134233.9639 135343.8553 136532.2973 134792.1497 125082.8768 134185.8798 134120.9509 140415.2424 143756.315 127400.0086 141717.3628 139174.6912 205467.1049 132941.0708 150489.1439 140421.6784 147101.4126 137365.1372 140150.9041 138452.6568 144475.9246 144669.346 139214.7918 142222.3746 C8H12O4 396836.6685 456353.6399 360924.7306 486190.6662 475443.5866 547859.3711 517281.3398 522188.3469 451227.1794 536408.3282 532392.8605 605827.8884 484093.5006 533061.4739 512822.8624 773971.0731 586776.7828 566828.4319 566744.5475 532214.0923 603169.5603 569650.5939 476135.3441 676457.1368 470147.8376 556325.4393 506668.5778 9-[[3-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one 0 0 0 212929.5627 289411.5419 276458.356 348012.3361 275560.5926 234750.1468 217520.0859 137048.2206 180343.8813 228748.7933 264415.1936 214828.4847 420470.5543 247844.7389 249017.2072 245897.6353 214693.4604 302848.0102 223729.4769 232621.9983 144419.9777 245922.987 269084.7325 221632.4545 Histamine-trifluoromethyltoluide 217432.4126 200647.6992 201870.4291 112576.5034 117983.173 115849.8921 108626.7032 122655.3026 119644.5627 117679.52 122844.33 116495.6695 113246.9422 114011.1184 119741.9774 339655.2177 298960.3339 297705.6737 300861.9547 286076.1912 113226.5673 106318.9344 124043.2857 117995.5108 113184.5025 110848.5051 115859.0562 Thymol-beta-D-glucoside 5053579.685 5007823.622 4806819.187 246793.2896 324526.232 455215.7348 326116.1359 258013.4482 329269.6924 202790.032 209537.2596 231811.4028 213126.6471 365665.8307 269415.447 411362.9649 273004.5166 265834.4786 251831.6559 234608.0734 350161.3687 214749.8277 336026.2367 299968.7088 223767.8936 180779.5146 204743.9208 N-Acetylleucine 78.80669531 152.993785 0 26234.71961 22277.8791 22149.86459 20328.90707 13247.03113 14460.50931 16031.30236 13746.78514 17526.00182 24467.69816 17962.0993 16354.48277 20299.95873 16389.12009 15428.1465 16608.26738 15291.3967 20917.24792 13387.7492 13629.15717 8859.30748 12211.86097 11555.76459 9886.025926 Juarezic Acid 431.1982799 733.9322302 523.6965673 12631.6238 11527.1531 12434.92398 12298.73328 12081.64605 11941.74295 12737.0321 12803.74105 11894.64222 11699.89754 12351.49236 12908.24321 13024.59752 12484.74081 12711.04122 12596.27046 12007.00126 13719.52645 11912.40578 12566.99605 12427.49358 12034.49931 12106.31343 12279.4533 (2S,3S)-3-hydroxy-4-methoxy-2-(2-phenylethyl)-2,3-dihydropyran-6-one 23904.06747 24510.46089 24583.04127 107073.0208 204675.5959 201930.9864 190391.052 202012.9362 122852.296 250830.4513 259605.8408 178876.0459 234101.3935 258098.904 193920.6845 266314.4599 229780.7657 223654.6 223782.1125 199473.3779 226739.8648 307171.5248 172534.3001 214437.6451 259824.4733 315078.3975 206360.867 Pindolol 21702.94299 20234.09567 22591.99442 220123.3485 212048.5646 218486.1934 168977.7427 184448.3976 156224.1943 153888.3071 180530.0204 149632.5921 149331.9796 163062.3738 230975.3001 309428.9466 186292.325 212258.1508 197143.5796 210722.0376 178048.546 194472.9317 195023.3921 184126.8348 200392.1942 207525.5779 235262.3753 C9H8O2 144.1247644 380.7262751 0 40109.82314 35833.8621 40597.11082 34653.78803 32158.91512 35433.28606 31098.23477 30995.72817 38068.93165 37436.84097 32078.02365 33672.01863 42153.16193 34358.13917 34805.9002 32827.69432 35366.9817 40731.81358 38474.80015 32921.82068 27585.59904 32595.67191 31844.56215 32076.6039 LPC 18:2 388.8222999 519.0088741 507.9554362 259163.2529 245665.0124 173206.0331 176955.7318 144180.482 153516.4818 33300.62735 46154.54797 44104.12776 90276.93121 125583.4664 79247.19228 133315.5332 111443.3864 112518.5385 111884.408 104420.6137 91925.27164 125284.6716 132621.4473 121837.6149 87200.90882 143553.1459 139655.4553 Palmitic Acid 131883.7726 117598.7964 116927.2528 39633.08419 38481.73443 39247.262 38866.54052 38452.12744 40948.49195 38062.17178 36024.61342 36935.42283 35220.19374 36872.63098 36379.09876 47630.61392 37520.79142 37495.16501 37146.16494 37747.46171 35923.35159 36433.20504 39400.94791 38565.25598 34856.18904 34605.25525 34308.07337 3-(1H-indol-3-ylmethyl)-6,18-dimethyl-12-(1-phenylethyl)-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone 0 0 0 8987.611466 24219.85317 8470.758853 11585.01501 24634.28448 12317.0463 12713.07029 98319.556 14125.18004 37162.4112 15825.93773 14751.15747 30148.60432 23821.89739 26394.55346 28218.12502 26542.02178 19660.44796 25385.20243 24957.01192 17850.59052 11085.16491 28291.76679 20021.95385 3-Acetylindole 0 103.1989657 0 752349.8131 490586.9203 701524.7811 752657.3894 372090.0341 776731.1358 819100.2546 566541.4382 867518.8059 544660.6486 851099.65 759427.037 1003948.045 727268.1356 714311.6551 702722.3173 720315.4116 685779.9335 655356.4647 989682.3782 857781.1738 714317.3447 886525.1516 876711.7723 afzelechin 77208.53995 81371.00699 74511.00194 57368.55792 53707.76091 55250.78275 49663.74146 53906.6408 51303.43018 59499.45296 58612.00428 59018.40117 52603.64881 50419.55598 56723.87713 79491.49425 54005.88016 53781.74288 57341.4917 57563.7205 51135.5371 54713.27834 54634.77447 54804.9791 53860.61039 48869.59739 58630.9043 3-FORMYLINDOLE 4351.349088 4257.556402 3970.203926 55879.50018 58948.2234 64570.63016 42152.24194 46606.59672 51956.88427 49424.75146 56090.02898 47830.85543 53416.65023 58606.63609 68422.74821 66794.32922 55059.26696 52913.55332 50753.73152 53125.79957 49512.97978 56884.68866 59185.699 37922.66673 50696.88742 52385.91435 56975.78666 Allysine (not validated) 6019.322622 5686.560619 5453.216257 35238.98621 61352.47937 39798.77202 42704.73007 70849.01393 57303.47454 144138.194 120207.1986 122058.0643 167400.2201 92858.49998 36398.97555 94981.33988 77964.87266 83460.36998 82492.59606 76671.11379 89161.53209 63288.01845 102886.1646 23123.84046 143488.3958 60147.19889 65700.49374 Ormetoprim 11161.07192 11438.26317 11997.17748 12640.93446 12123.91049 12513.02461 12825.14306 14546.25785 12204.54492 17332.09058 18779.70295 14029.5364 13218.89933 13365.3323 13465.94861 20162.96076 14596.68565 15952.27013 15583.8961 15023.95174 19437.89327 16323.10776 12985.69049 18286.89298 12266.69095 12960.49423 13736.8864 3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxopropanoic acid 62264.08309 61556.68327 63903.8105 52602.32729 52377.11359 58337.13144 54375.74367 56062.99701 57924.89916 57661.67065 59097.74208 57244.13198 52665.21322 60062.42792 55752.53208 74382.91552 60501.57208 59727.36039 57737.31612 57908.26992 59913.8353 55343.96107 57225.75525 61357.24135 54363.60651 57154.1181 56431.89238 O-Acetyl-L-homoserine 89658.93402 89028.89394 89169.86713 27458.69001 27022.07068 27135.59313 26779.40581 28457.43083 25698.40142 27359.53967 29535.05046 32787.41344 26407.45992 30323.21046 27423.92268 43211.49081 25625.18256 26120.2242 29276.3187 29525.89699 28790.46522 26696.37585 27816.0053 28429.55301 27975.83093 27943.18452 23560.32966 methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate 2041278.786 2023728.838 1952232.415 512912.9018 564260.3985 670707.9823 545732.0723 697229.6196 611759.6776 712453.6374 716404.3891 673159.4589 674446.23 662363.0045 684349.0947 813156.2384 639397.6047 625438.2387 627795.717 567405.8024 613102.1134 626261.0633 605387.2581 713274.2596 605282.7971 523109.1746 616739.1139 Caffeoylcholine 172.6411447 0 70.42709112 5000.544519 6703.439214 6680.160746 7163.256737 20396.47344 8079.418361 20789.49466 32364.26722 29836.77875 11351.49749 7334.214091 6800.916596 15061.07813 10875.89132 11694.47512 11561.31528 10530.72971 5119.979037 7183.509273 7303.612191 10726.85401 16899.91996 10047.97056 6810.160688 Atrazine-desethyl 250.9397831 0 369.0811848 1155012.673 1274832.966 1260364.06 910587.3796 1001718.962 1089800.821 1059448.073 1247292.495 1002129.019 1172256.165 1239511.32 1417024.429 1410525.198 1136574.741 1137689.737 1075789.74 1136857.974 1078281.933 1188685.49 1203456.518 796638.8722 1102654.313 1094895.767 1230569.329 Phthalic anhydride 12660.53717 12308.06586 9360.407587 20625.11284 16243.55972 20233.10787 19406.87015 23225.72914 19506.39261 20828.46233 21231.49209 21880.03675 23179.39852 17199.50368 19561.64002 20292.37597 20307.55857 19938.81498 20542.62008 19091.02485 18809.34488 18457.10739 18105.36996 22058.82591 19783.73094 19043.66987 20305.01878 Hippuric acid 609.4345275 985.6285377 667.9116966 134041.2429 6059.257889 4782.076467 4857.881423 4540.370267 5956.484745 20286.32163 8819.705239 23995.5787 14691.17439 357224.3858 51174.90727 42725.41004 34189.13708 35878.05513 36652.5987 33989.51336 4937.830661 11342.14927 15026.52659 2594.740824 19524.23247 1691.475493 3209.971318 Antipyrine 0 0 0 21076.3527 15086.06065 18716.72954 23275.29942 11976.23934 19039.71328 25787.335 16543.04617 28026.73057 15617.64597 26331.44458 21888.30346 30477.5589 18807.98079 22305.03208 20283.17159 21838.66699 20989.56255 19008.68554 29094.15567 23829.99321 19896.50607 28169.60502 24492.05659 Adenine 10838.18766 10718.84792 10386.64898 50031.31791 41664.66172 80444.71002 81590.28076 44975.29722 54174.44261 65145.0258 40363.54803 72126.63394 46537.09816 137683.9702 69147.68621 116135.2709 80685.09972 84639.11815 85274.22692 86110.44616 82286.74265 88235.78173 75479.46086 103684.5467 103575.756 210366.7806 117124.4343 3,5-dihydroxydecanoic acid 192743.0435 182773.0716 177670.0474 81680.27277 80950.23712 78576.44139 80734.17194 83012.99393 91216.39698 62462.52618 55825.02716 59362.54802 65065.10546 85466.36888 77296.3928 89305.68223 80330.17922 76982.00502 81833.44946 75978.13464 73849.57139 74153.67301 79366.43572 83464.22 66243.86453 71082.00537 74146.48972 2-Phenylacetamide 7060.034681 4640.651913 3679.146536 310669.7352 263993.0246 310140.1424 197095.3835 183553.7896 233217.7808 166648.3396 160048.4698 180665.3649 168145.7155 201242.354 292270.6669 306513.3135 216106.4074 217462.7503 215506.4925 227472.6272 209069.3289 229698.9702 182639.9952 165460.565 194187.4384 205507.4011 190789.428 3-Hydroxyanthranilic acid 4653.551592 5122.946854 4604.410414 9433.301515 28329.25826 27194.37541 33536.90163 31916.81001 28808.1795 25600.5041 19455.59698 29616.35244 11559.36884 8724.084028 26398.54644 8877.596876 24733.45272 11602.94548 26787.43387 26984.73311 13243.66827 9415.196007 27566.37997 26119.06479 34535.48882 30575.16403 11270.99006 3-(2-amino-2-oxoethyl)-5-methyl-hexanoic acid 9827.067956 9632.606333 9089.598587 19495.53211 21016.03981 19862.09394 19230.53644 22637.91611 20816.02842 22239.84697 26003.77816 22928.1506 21492.49122 21903.51635 23288.83112 52259.13071 41556.02696 42922.88985 42143.48661 38772.21276 19053.35959 21535.5904 21446.37931 26345.63873 23024.85642 22385.27929 21168.02762 9-(2,3-dihydroxy-3-methylbutyl)-4-methoxyfuro[3,2-g]chromen-7-one 157190.284 151463.6234 148588.0327 127272.0874 120313.5981 128659.411 120737.0583 125984.2183 122706.1236 124412.4374 128260.042 137445.4651 115402.8701 126122.0485 125806.6302 161040.4387 124804.9007 128723.2755 123786.6821 123767.7178 119968.5 121060.9071 131740.369 134001.9425 120478.8135 113024.3287 125504.2274 N-Fructosyl isoleucine 0 0 0 160718.2365 132170.3363 160306.9577 148273.3542 104494.7805 150253.7944 74444.10019 80909.09624 121891.5176 108074.2966 103250.9934 120815.7485 167709.0924 117112.4715 113004.6501 103550.7169 116291.1642 137431.1202 92904.05481 120377.4636 65168.12703 93601.73677 93105.18348 71223.18145 2-(6-hydroxyhexyl)-3-methylidenebutanedioic acid 3856.952718 8729.799266 3955.427368 6225.415065 6042.443132 13305.91382 8987.31303 9151.347089 9863.687283 14611.7699 11385.71434 9965.69391 6819.125015 10208.59748 9293.049189 15799.94188 13604.29635 12610.89704 12046.26027 13345.62354 26331.11856 10866.61046 7754.82651 24337.34249 7219.475956 9681.465933 10854.12587 CocamidopropylBetaine 41537.86534 41802.47477 38689.42381 15405.12145 15719.32372 15583.86326 16477.42914 16761.76786 17005.26985 16061.12974 20116.4404 15109.70568 16338.15959 16292.5331 16807.68205 19282.91176 16330.70656 16439.55488 16222.25634 15737.1927 17070.48441 15189.33114 18028.85183 16064.55685 16864.98833 15239.79072 15806.55321 MMV688991 167904.1711 163551.4642 155664.1058 118819.3443 114410.0134 125349.2252 115677.9423 124031.4795 115195.0665 112831.56 113960.8156 127925.2699 109898.8969 126779.6354 121796.5621 154972.24 116638.7894 122742.5762 120733.6962 119990.1017 116328.4561 125252.3298 120894.8514 130586.5336 114798.3013 117736.7265 119449.774 gamma-Glutamylmethionine 0 0 0 40743.06758 37253.78564 51755.46836 36280.81452 36337.76831 28903.45104 23407.68618 19015.92434 23531.77536 27590.90816 35935.82487 62854.05733 45298.38239 33679.83822 34566.18103 33632.34369 33548.17171 22832.50314 29326.76471 26145.50635 23208.87407 51694.05371 39042.35747 22351.41585 Pantothenic acid 2488.353451 2731.974984 2437.31785 93168.98169 85058.94116 97659.59451 100967.8403 89856.14324 90561.93055 34338.04428 36889.36272 57473.94292 45716.8579 68046.21743 65800.63298 84375.45644 67693.65578 67020.30711 66868.18407 66791.5611 73667.49112 66176.83218 63604.80914 47184.41613 34589.62758 50564.38192 64062.59339 methyl 1-oxo-4-(1H-pyrrol-2-yl)-2H-isoquinoline-3-carboxylate 587.2373859 768.8316106 924.3596766 133364.9458 140381.3822 118656.8725 112484.4286 87468.75886 143615.0152 61944.88689 39284.50551 27645.71076 63184.05659 110875.9873 99091.88691 158656.7357 118021.7966 113718.633 114184.4869 113178.7286 138020.848 121739.255 137853.5758 88558.11246 112899.7197 125828.2953 152993.7402 (2S)-2-((1S)-1-Hydroxypentyl)-4-methoxy-2,3-dihydropyran-6-one 126045.4792 214427.9637 112363.9811 26182.93422 26957.04226 27905.96452 26792.9348 32179.37818 25191.79646 206732.7186 35222.84568 259800.5494 27996.35603 202611.1272 32433.97956 237328.4181 183826.8176 30048.65931 182207.113 169223.3415 27843.65543 185004.9382 27985.61636 277577.2735 27483.97061 210094.6659 28242.31078 L-Proline 24440.96798 24815.88893 25606.38379 742849.0995 458513.124 660542.1152 347241.2459 289530.1427 422056.1291 226013.1244 262645.299 391984.1279 303858.5584 300427.4764 567550.6233 602577.2474 350104.1009 389804.3808 388277.7707 371972.7204 314389.2446 325290.0013 302348.401 309771.0541 342566.4935 339917.877 271021.7096 Uridine 71.62558981 0 0 42401.58183 50445.55513 67060.44608 58168.56532 43096.27336 61354.89932 44171.17666 50443.07423 46125.23115 72239.69971 50377.28699 38119.02836 77585.8172 49489.14123 56659.73804 50128.54699 53062.16485 56010.31007 45236.5173 54423.06714 30398.22181 57045.12166 38311.75681 46563.78215 5-O-Methylgenistein 12588.45623 10562.0228 11029.31746 7846.702549 13002.02619 9693.742051 6973.085427 8475.640579 7450.481136 11645.96396 10301.846 4879.832518 8734.750066 14415.82618 12604.69155 14069.65245 9888.975137 10679.47088 9329.491296 8243.015097 10205.9493 12170.40982 13494.77418 10148.17494 9277.838457 11297.17562 10933.51333 4-Formyl-antipyrine 7623.134203 7369.300185 6504.115114 40435.3824 42909.80707 37406.80181 26939.66316 32031.82869 32340.33674 34902.62191 38382.85843 30905.48688 33944.5129 40959.82164 45986.66508 42487.12376 38053.35118 37176.16438 36491.37563 39301.02289 37877.53974 38328.21172 40605.73226 23441.87209 32117.36232 34680.12353 40906.45615 Betaine 54502.35354 50860.48777 49841.71206 4105094.373 3587595.403 4023203.592 3255530.186 2862431.556 3614502.636 2843222.623 3339216.496 3709211.655 3345271.99 3071167.042 3502568.347 5105161.497 3295163.115 3522863.449 3410404.229 3401733.031 3583017.789 3369840.169 3105091.36 3022524.541 3506862.957 3367888.721 2970834.263 Cytosine 329.1020406 273.3988344 239.6696573 21014.99532 20172.40593 23790.55429 24712.56989 19274.26964 19296.17463 16725.4076 19238.66076 16371.16269 18958.2256 21050.52455 13845.31824 30078.24863 18837.54185 19357.68201 19866.248 21750.55016 18576.21158 19744.92625 20409.4229 19556.66007 22810.71779 25188.83889 20776.08281 Benzoic acid 2369.617553 1672.197853 1902.261336 79138.09316 63063.01224 79073.12185 46587.04395 45085.88021 55844.93083 43535.60169 38298.10104 46590.60248 42312.66511 48941.80736 72764.84738 79528.39215 51376.13124 52303.9846 53818.98564 54847.95319 51394.64434 60157.02448 43898.72096 39456.83428 47845.80535 48833.79646 49300.97924 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name mz RT MSI level Standardized name REFMET_ID Pubchem CID KEGG_ID Urea 61.0404 0.9853 4 Urea RM0117395 1176 C00086 Isobutyronitrile 70.0658 1.0031 4 Isobutyronitrile RM0013543 6559 C02420 3-Buten-1-amine 72.0815 1.2043 4 3-Buten-1-amine RM0150309 443732 C12244 Glycine 76.0399 3.5737 4 Glycine RM0135888 750 C00037 Hydroxyurea 77.0392 3.4919 4 Hydroxyurea RM0118108 3657 C07044 Butanoic acid 89.06 2.5536 4 Butyric acid RM0153517 264 C00246 Orthophosphate 98.9845 6.9938 4 Phosphoric acid RM0032341 1004 C00009 N-Methyl-2-pyrrolidinone 100.0761 3.9069 4 2-Pyrrolidinone RM0013101 12025 C11118 Succinic anhydride 101.0234 1.8186 4 Succinic anhydride RM0136603 7922 C19524 Potassium nitrate 101.9647 9.5193 4 - - - - 1-Aminocyclopropane-1-carboxylate 102.0551 1.3714 4 1-Aminocyclopropanecarboxylic acid RM0136686 535 C01234 N-Formiminoglycine 103.0541 3.491 4 N-Formimidoylglycine RM0048086 908 Benzonitrile 104.0576 1.3771 4 Benzonitrile RM0020232 7505 Urea-1-carboxylate 105.0355 4.4958 4 - - - - Aromatic aldehyde 107.0499 3.4959 4 Benzaldehyde RM0020356 240 C00193 2-Furoate 113.0216 1.3818 4 2-Furoic acid RM0118189 6919 C01546 5,6-Dihydrouracil 115.0511 1.2492 4 Dihydrouracil RM0135879 649 C00429 N,N'-Diacetylhydrazine 117.0737 1.0151 4 - - - - L-Aspartate 4-semialdehyde 118.0492 1.3117 4 Aspartate-semialdehyde RM0158490 439235 C00441 L-Valine 118.0863 0.9904 4 Valine RM0136018 6287 C00183 Allophanic acid methyl ester 119.0498 1.6955 4 Methyl allophanate RM0013385 12976 C10899 L-2,4-Diaminobutanoate 119.0894 1.2043 4 2,4-Diaminobutyric acid RM0152377 134490 C03283 L-Threonine 120.0663 0.9571 4 Threonine RM0135900 6288 C00188 D-Erythrose 121.051 0.8554 4 Erythrose RM0171550 94176 C01796 Phenylacetaldehyde 121.0648 0.9893 4 Phenylacetaldehyde RM0031042 998 C00601 1-Phenylethylamine 122.0933 2.9423 4 - - - - 1,2,3-Trihydroxybenzene 127.0371 1.9144 4 1,2,3-Trihydroxybenzene RM0040321 1057 C01108 Thymine 127.0497 3.5786 4 Thymine RM0040235 1135 C00178 (S)-2,3,4,5-Tetrahydropyridine-2-carboxylate 128.0682 0.9373 4 (S)-1-Piperideine-6-carboxylic acid RM0042268 24771808 C00450 4-Chlorophenol 129.018 1.41 4 4-Chlorophenol RM0022850 4684 Dihydro-4,4-dimethyl-2,3-furandione 129.0518 1.4537 4 2-Dehydropantolactone RM0002114 39 4-Oxoproline 130.0501 0.9541 4 4-Oxo-proline RM0013989 107541 Isoquinoline 130.0648 4.0213 4 Isoquinoline RM0108688 8405 C06323 Octylamine 130.159 4.282 4 Octylamine RM0153531 8143 C01740 4-Fluorocyclohexadiene-cis,cis-1,2-diol 131.053 1.5099 4 - - - - L-Leucine 132.1021 1.9703 4 Leucine RM0136379 6106 C00123 Oxalureate 133.0324 1.3758 4 Oxaluric acid RM0045626 456 C00802 L-Asparagine 133.0632 1.2462 4 Asparagine RM0135724 6267 C00152 Indoleamine 133.0794 1.0084 4 - - - - L-Ornithine 133.1051 1.9699 4 Ornithine RM0135912 6262 C00077 Tranylcypromine 134.1062 1.8109 4 Tranylcypromine RM0136496 441233 C07155 L-Homocysteine 136.0495 1.0055 4 Homocysteine RM0136837 91552 C00155 Tetrahydropteridine 137.0776 1.6909 4 Tetrahydropteridine RM0159434 156 C05650 Anthranilate 138.0496 1.3834 4 2-Aminobenzoic acid RM0013238 227 C00108 Urocanate 139.05 1.2793 4 Urocanic acid RM0135935 736715 C00785 Gabaculine 140.0683 0.9798 4 - - - - Acetyl phosphate 140.9948 9.5181 4 Acetylphosphate RM0136104 186 C00227 Sodium sulfate 142.9434 0.8693 4 Sulfate RM0071714 1117 2-Hydroxymuconate semialdehyde 143.0341 0.8552 4 - - - - 4-Oxocyclohexanecarboxylate 143.0713 4.0226 4 - - - - 2-Hydroxymethylclavam 144.0653 1.3935 4 - - - - 2-Naphthylamine 144.0799 4.0223 4 - - - - 2,3-Dimethylmaleate 145.0502 1.3385 4 Dimethyl maleate RM0016690 3032309 C00922 2-Oxoglutarate 147.0286 1.4141 4 2-Oxoglutaric acid RM0135911 51 C00026 Coumarin 147.0447 1.6906 4 Coumarin RM0037517 323 C05851 L-Glutamine 147.077 0.951 4 Glutamine RM0012560 5961 C00064 L-Lysine 147.1128 0.8707 4 Lysine RM0135903 5962 C00047 Fagomine 148.0939 1.2041 4 Fagomine RM0108747 72259 C10144 4-Methylthio-2-oxobutanoic acid 149.0187 1.9154 4 2-Oxo-4-methylthiobutanoic acid RM0153922 473 C01180 trans-Cinnamate 149.0599 3.4893 4 trans-Cinnamic acid RM0159952 444539 C00423 4-Isopropylbenzaldehyde 149.0923 1.207 4 Cuminaldehyde RM0027757 326 C06577 D-Ribose 151.061 1.3769 4 Ribose RM0006551 5779 C00121 N-Methylanthranilamide 151.0962 2.5536 4 - - - - (3E)-4,8-Dimethylnona-1,3,7-triene 151.1435 0.9821 4 - - - - 4-Chlorophenylacetonitrile 152.0326 1.516 4 - - - - Guanine 152.0556 1.3724 4 Guanine RM0018303 135398634 C00242 N1-Methyl-2-pyridone-5-carboxamide 153.0652 2.1162 4 N1-Methyl-2-pyridone-5-carboxamide RM0030027 69698 C05842 3-Hydroxyanthranilate 154.0587 1.0003 4 3-Hydroxyanthranilic acid RM0136103 86 C00632 2,3-Dihydroxybenzoate 155.043 1.2508 4 2-Pyrocatechuic acid RM0041578 19 C00196 Imidazol-5-yl-pyruvate 155.0469 6.994 4 - - - - N-Methylethanolamine phosphate 156.0434 0.9832 4 N-Methylethanolamine phosphate RM0136789 439436 (3S,5S)-Carbapenam-3-carboxylic acid 156.0639 1.2478 4 (3S,5S)-Carbapenam-3-carboxylic acid RM0030107 6337945 2-Chlorobenzoate 157.0119 1.3708 4 - - - - 2-Maleylacetate 159.0274 1.3808 4 Maleylacetic acid RM0136940 5280500 C02222 Ethyl 3-oxohexanoate 159.0919 4.0264 4 Ethyl 3-oxohexanoate RM0050551 238498 C02975 5-Acetamidopentanoate 160.0978 4.2705 4 5-Acetamidovaleric acid RM0153334 439903 C03087 Pimelate 161.0787 2.7156 4 Pimelic acid RM0158554 385 C02656 N6-Methyl-L-lysine 161.1363 1.1739 4 N(6)-Methyllysine RM0020527 164795 C02728 4,8-Dihydroxyquinoline 162.0508 1.2068 4 Quinoline-4,8-diol RM0136902 440737 Deoxymannojirimycin 164.0934 0.991 4 Deoxymannojirimycin RM0108707 72258 C10141 Chloral hydrate 164.9242 0.8705 4 Chloral hydrate RM0118218 2707 C06899 L-Rhamnose 165.0758 2.5354 4 Rhamnose RM0155892 25310 C00507 S-Methyl-L-methionine 165.0906 5.4376 4 - - - - 4-Pyridoxolactone 166.0584 1.6916 4 4-Pyridoxolactone RM0136226 151228 C00971 L-Phenylalanine 166.0864 4.3737 4 Phenylalanine RM0135897 6140 C00079 Deamino-alpha-keto-demethylphosphinothricin 167.0131 9.6041 4 - - - - Fluorene 167.0894 3.4932 4 Fluorene RM0021843 6853 C07715 Pyridoxal 168.0657 1.2985 4 Pyridoxal RM0156676 1050 C00250 (-)-Sympatol 168.092 3.4912 4 D-Synephrine RM0037271 854067 C01869 2-Dimethylamino-5,6-dimethylpyrimidin-4-ol 168.1229 2.554 4 2-(Dimethylamino)-5,6-dimethylpyrimidin-4-ol RM0156063 135420611 Homogentisate 169.0587 0.9537 4 Homogentisic acid RM0135890 780 C00544 4-Chloroacetanilide 170.0327 0.9987 4 4-Chloroacetanilide RM0058726 10871 L-2,3-Dihydrodipicolinate 170.0373 1.3405 4 - - - - Phosphodimethylethanolamine 170.0605 4.0216 4 N,N-Dimethylethanolamine phosphate RM0002771 151438 C13482 2-Hydroxybiphenyl 171.0739 1.2084 4 - - - - 4-Bromophenol 172.9568 9.765 4 - - - - N-Acetyl-L-glutamate 5-semialdehyde 174.0817 2.556 4 N-Acetyl-glutamate 5-semialdehyde RM0040848 192878 C01250 Aryl sulfate 175.0011 1.3808 4 Phenyl hydrogen sulfate RM0022792 74426 C00850 cis-Aconitate 175.0222 1.4123 4 cis-Aconitic acid RM0021619 643757 C00417 Juglone 175.0469 2.1147 4 Juglone RM0136629 3806 C03840 L-Arginine 175.1192 0.9467 4 Arginine RM0135963 6322 C00062 Monodehydroascorbate 176.0377 4.5655 4 - - - - L-Citrulline 176.1085 0.9641 4 Citrulline RM0136022 9750 C00327 N-Carbamoyl-L-aspartate 177.0548 6.4147 4 Carbamoylaspartate RM0037601 93072 C00438 Anthopleurine 178.1089 2.7164 4 - - - - Disodium malate 178.9927 1.1585 4 - - - - 2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate 182.0426 1.3618 4 2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate RM0040828 440898 C06050 Pyridostigmine 182.1019 2.536 4 Pyridostigmine RM0136459 4991 C07410 Dicyclohexylamine 182.1896 1.6913 4 N,N-Dicyclohexylamine RM0156073 7582 C14686 Succimer 182.985 9.7134 4 - - - - Mannitol 183.0852 1.6907 4 Mannitol RM0155938 6251 C00392 5-Oxo-1,2-campholide 183.1006 5.3626 4 5-Oxo-1,2-campholide RM0139660 70678860 4-Pyridoxate 184.0583 1.3914 4 4-Pyridoxic acid RM0030084 6723 C00847 2,6-Diamino-4-hydroxy-5-(N-methyl)formamidopyrimidine 184.0863 1.6939 4 2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine RM0136352 135398708 C04744 L-Adrenaline 184.093 0.9839 4 Epinephrine RM0046981 5816 C00788 3-Phosphonooxypyruvate 184.9859 9.5195 4 Phosphohydroxypyruvic acid RM0136053 105 C03232 Mafenide 187.0578 2.5315 4 Mafenide RM0040443 3998 C07106 Deoxyvasicinone 187.0883 3.9502 4 Deoxyvasicinone RM0108722 68261 C10659 1-Hydroxy-2-naphthoate 189.0527 2.5566 4 1-Hydroxy-2-naphthoate RM0041873 6844 C03203 2-Oxosuberate 189.0742 4.0219 4 - - - - Azelaic acid 189.1022 3.1176 4 Azelaic acid RM0153048 2266 C08261 N-Acetyl-L-glutamate 190.077 4.0228 4 N-Acetylglutamic acid RM0136738 70914 C00624 3-Sulfocatechol 190.9931 1.2443 4 3-Sulfocatechol RM0058727 440983 Oxalosuccinate 191.0191 1.3373 4 Oxalosuccinic acid RM0009088 5496597 N-Carbamyl-L-glutamate 191.0704 5.4709 4 Carglumic acid RM0013709 121396 C05829 Citrate 193.0344 1.413 4 Citric acid RM0135884 311 C00158 alpha-Ionone 193.1549 0.9802 4 alpha-Ionone RM0038669 5282108 C12286 Bethanechol chloride 197.1011 0.9304 4 Bethanechol chloride RM0129827 11548 3,4-Dihydroxy-L-phenylalanine 198.0742 3.6201 4 DOPA RM0138924 6047 C00355 N-Acetyl-L-histidine 198.0878 0.9671 4 N-Acetylhistidine RM0132177 75619 C02997 Heteropyrithiamine 202.1185 1.4992 4 1-[(4-Amino-2-methylpyrimidin-5-yl)methyl]pyridinium RM0028759 439786 Chlorphenesin 203.0533 0.9583 4 - - - - Arg-OEt 203.147 1.0053 4 Ethyl arginate RM0137220 439495 C01404 Indolepyruvate 204.063 1.6934 4 Indolepyruvate RM0028186 803 C00331 N6-(Delta2-Isopentenyl)-adenine 204.1267 1.6457 4 N6-Isopentenyladenine RM0033101 92180 C04083 Oxaloglutarate 205.0294 1.3777 4 2-Oxaloglutaric acid RM0153383 440718 C05533 3-O-Ethyl-L-ascorbic acid 205.0623 0.9575 4 - - - - O-Acetylcarnitine 205.126 1.3361 4 CAR 2:0 RM0154009 18230 N-Acetyl-D-fucosamine 206.1007 4.0213 4 N-Acetyl-D-fucosamine RM0049638 11954186 C15480 Pantothenol 206.1287 1.3371 4 Pantothenol RM0155733 131204 C05944 Benzyl 2-methyl-3-oxobutanoate 207.1051 4.0191 4 Benzyl 2-methyl-3-oxobutanoate RM0043139 440192 C04000 Oxotremorine 207.1591 5.2778 4 Oxotremorine RM0037226 4630 C07485 Chalcone 209.1023 3.7862 4 Chalcone RM0128485 637760 Pilocarpine 209.1382 4.1788 4 Pilocarpine RM0136555 5910 C07474 N-Acetyldemethylphosphinothricin 210.0613 1.4116 4 - - - - Tyr-OEt 210.1131 4.2072 4 Ethyl tyrosinate RM0027779 70364 C01458 Phenanthrene-3,4-diol 211.07 1.2811 4 Phenanthrene-3,4-diol RM0036787 439929 Aprobarbital 211.1099 6.9936 4 Aprobarbital RM0032137 6464 C07826 Isouron 212.1494 3.7637 4 - - - - 2-Amino-5-(5-nitro-2-furyl)-1,3,4-thiadiazole 212.9988 1.3353 4 - - - - Niridazole 215.0169 1.41 4 - - - - O-Phospho-4-hydroxy-L-threonine 216.0204 1.4118 4 O-Phospho-4-hydroxy-threonine RM0136317 440901 C06055 5-(3-Buten-1-ynyl)-2,2'-bithiophene 217.0217 1.4133 4 - - - - Benzo[b]fluorene 217.1051 3.7633 4 - - - - Glutethimide 218.1084 3.7631 4 - - - - delta-3,4,5,6-Tetrachlorocyclohexene 218.9211 0.9003 4 - - - - 4,4'-Biphenyldithiol 219.0268 0.9577 4 - - - - N-Acetylserotonin 219.11 3.7635 4 N-Acetylserotonin RM0136079 903 C00978 D-Lysopine 219.1422 2.2594 4 D-Lysopine RM0136818 193187 C04020 N(omega)-Nitro-L-arginine 220.0973 4.3477 4 - - - - 2-trans,6-trans-Farnesal 221.1859 0.9619 4 2E,6E-Farnesal RM0135337 5280598 C03461 6-Hydroxyindolelactate 222.0811 2.2629 4 - - - - Apiole 223.0928 0.9794 4 Apiole RM0136668 10659 C10429 Probenazole 224.04 4.5647 4 - - - - (R,S)-Tetrahydrobenzylisoquinoline 224.148 1.4123 4 - - - - 6-Benzylaminopurine 226.1045 1.3271 4 Cytokinin B RM0049818 62389 C11263 para-(Dimethylamino)azobenzene 226.129 3.7868 4 - - - - Terbutaline 226.1441 4.7066 4 Terbutaline RM0136520 5403 C07129 5-Acetylamino-6-formylamino-3-methyluracil 227.0814 4.0244 4 5-Acetylamino-6-formylamino-3-methyluracil RM0136346 108214 C16365 4-Methylburimamide 227.1279 5.4349 4 4-Methylburimamide RM0030109 3084972 C11801 Deoxycytidine 228.0983 1.274 4 Deoxycytidine RM0040741 13711 C00881 Ametryn 228.1314 5.4343 4 Ametryn RM0029757 13263 Traumatic acid 229.1411 5.2782 4 Traumatic acid RM0153328 5283028 C16308 Pronethalol 230.1583 1.4093 4 Pronethalol RM0137144 4930 C11707 Diazoxide 230.9902 1.4076 4 Diazoxide RM0118182 3019 C06949 2,4,6-Trihydroxybenzophenone 231.0687 1.3467 4 2,4,6-Trihydroxybenzophenone RM0108926 77093 N-Acetyl-L-2-amino-6-oxopimelate 232.0879 3.788 4 - - - - Pyrene-4,5-dione 233.0603 1.9133 4 - - - - Goniothalenol 233.0802 3.7635 4 Altholactone RM0109532 442513 C09930 Alantolactone 233.1575 3.8822 4 Alantolactone RM0135349 72724 C09289 Aloperine 233.1934 7.3231 4 - - - - 2,6-Diamino-7-hydroxy-azelaic acid 235.1336 6.4651 4 - - - - 1,3-Benzenedisulfonamide 236.9988 1.4143 4 - - - - Agroclavine 239.1494 3.9747 4 Agroclavine RM0108666 73484 Isoetharine 240.1526 3.9749 4 Isoetharine RM0003685 3762 C07053 Cyanazine 241.1032 0.9796 4 - - - - Pirbuterol 241.1541 3.9747 4 Pirbuterol RM0061006 4845 C07807 Benquinox 242.1004 3.7799 4 - - - - Bisphenol B 243.1357 7.0216 4 Bisphenol B RM0038456 66166 C14225 Lemobiline 244.136 6.2581 4 Lemobiline RM0029975 442917 C10705 N-3-Hydroxyoctanoyl-L-homoserine lactone 244.1546 5.4339 4 - - - - Biotin 245.0992 3.9915 4 Biotin RM0028735 171548 C00120 Arnebinol 245.1576 5.4343 4 - - - - Isovalerylcarnitine 246.1707 4.2707 4 CAR 4:0;3Me RM0154016 169235 N-(4-Coumaroyl)-L-homoserine lactone 248.0972 3.8416 4 - - - - 1,2-Dihydrosantonin 249.1523 1.6343 4 1,2-Dihydrosantonin RM0135348 439802 C02771 Difenzoquat 250.1542 1.0106 4 - - - - Lophocerine 250.178 6.0327 4 Lophocerine RM0108692 442313 C09571 Morindaparvin A 253.046 1.3438 4 Morindaparvin A RM0036199 73072 C10374 S-(4-Methylthiobutylthiohydroximoyl)-L-cysteine 253.0663 3.8009 4 - - - - Cimetidine 253.1286 4.0039 4 Cimetidine RM0029834 2756 C06952 Hexazinone 253.1645 4.3245 4 - - - - Penciclovir 254.1316 4.0039 4 Penciclovir RM0136421 135398748 C07417 Diphenhydramine 256.1759 3.9747 4 Diphenhydramine RM0043009 3100 C06960 3,9-Dihydroxypterocarpan 257.0748 1.029 4 (6aR,11aR)-3,9-Dihydroxypterocarpan RM0049395 162933 3,3'-Dimethylbisphenol A 257.1468 0.9837 4 - - - - (1-Ribosylimidazole)-4-acetate 259.0928 1.5123 4 Imidazoleacetic acid riboside RM0138950 440569 C05131 Kokusaginine 260.0899 4.3482 4 - - - - S-Methyl-5-thio-D-ribose 1-phosphate 261.0119 0.9585 4 5-Methylthioribose 1-phosphate RM0155950 53477720 C04188 D-Galactose 6-sulfate 261.0198 1.8235 4 Galactose 6-sulfate RM0013542 439386 C01067 Lacinilene C 7-methyl ether 261.144 4.0728 4 Lacinilene C 7-methyl ether RM0158592 108125 C09695 Oxymetazoline 261.1877 4.665 4 Oxymetazoline RM0020397 4636 C07363 Heterodendrin 262.1285 1.4944 4 Heterodendrin RM0155886 181804 C08332 Phenindamine 262.1651 2.5741 4 - - - - Cinoxacin 263.0692 4.6045 4 Cinoxacin RM0109534 2762 C08052 Streptidine 263.146 1.0133 4 Streptidine RM0113201 439323 C00837 Gemcitabine 264.0725 4.6055 4 Gemcitabine RM0138986 60750 C07650 Furofoline I 266.0754 1.1297 4 - - - - Mirtazapine 266.1735 5.6351 4 Mirtazapine RM0118162 4205 C07570 Methoxybrassinin 267.0599 1.2306 4 Methoxybrassinin RM0136665 3037463 C08506 Elaeocarpidine 268.1762 6.9936 4 - - - - 8-Azaadenosine 269.107 1.8931 4 8-Azaadenosine RM0040805 96410 C11265 Fenothiocarb sulfoxide 270.1091 1.8936 4 Fenothiocarb sulfoxide RM0108911 59771 C11085 Strobamine 270.1553 4.0039 4 - - - - Orphenadrine 270.1912 4.3245 4 Orphenadrine RM0037510 4601 C07935 Hypoglycin B 271.1368 1.0084 4 - - - - Apoatropine 272.1577 5.4878 4 Apoatropine RM0108952 64695 C10843 4-(3-Methylbut-2-enyl)-L-tryptophan 273.1603 5.4876 4 - - - - 6-Phospho-2-dehydro-D-gluconate 275.0081 1.8239 4 - - - - (5-L-Glutamyl)-L-glutamine 276.1279 4.2868 4 gamma-Glutamylglutamine RM0013281 150914 C05283 Glutamyl-glutamic acid 277.1073 6.0429 4 Glu-Glu RM0013322 439500 C01425 Fenthion 279.0293 1.8241 4 Fenthion RM0118165 3346 C14420 2-Ethylhexyl phthalate 279.169 4.4963 4 Monoethylhexyl phthalic acid RM0022048 20393 C03343 6-Paradol 279.1906 0.9798 4 1-(4-Hydroxy-3-methoxyphenyl)-3-decanone RM0136630 94378 C10482 Tolmetin sodium 280.0924 0.9318 4 - - - - 1-(3,4-Dihydroxyphenyl)-5-hydroxy-3-decanone 281.1713 0.9914 4 - - - - 4-Prenyldihydropinosylvin 283.1755 4.1126 4 - - - - Amabiline 284.1769 4.1124 4 Amabiline RM0108667 442706 Buchananine 286.0975 1.3786 4 Buchananine RM0160962 442629 C10134 Cyproheptadine 288.1809 5.4876 4 - - - - R-Soterenol 289.1251 4.1582 4 - - - - Methyl 2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluate 289.155 6.9938 4 - - - - 6beta-Hydroxy-17beta-estradiol 289.1841 5.4882 4 6beta-Hydroxyestradiol-17beta RM0028117 440168 C03935 N-Succinyl-2-L-amino-6-oxoheptanedioate 290.0852 1.8963 4 N-Succinyl-2-amino-6-ketopimelate RM0043140 440349 C04462 Balfourodine 290.1344 1.4404 4 Balfourodine RM0029899 442888 C10647 Imazethapyr 290.1596 3.6595 4 - - - - cis-3,4-Leucopelargonidin 291.0845 4.0107 4 - - - - N-(2-Methoxyphenyl)-N'-(2-naphtyl)urea 293.1365 5.4893 4 - - - - Melosatin B 294.1396 5.4897 4 Melosatin B RM0032941 188038 C09222 Estazolam 295.0657 1.3809 4 Estazolam RM0136586 3261 C06981 Aspartame 295.1298 4.188 4 Aspartame RM0136131 134601 C11045 Aminoimidazole ribotide 296.0704 1.382 4 AIR RM0157848 161500 C03373 Sumatriptan 296.1497 4.7963 4 Sumatriptan RM0159393 5358 C07319 Aspulvinone E 297.0712 2.0841 4 Aspulvinone E RM0139040 54675753 C02006 2,3,9,10-Tetrahydroxyberberine 297.0925 4.0103 4 - - - - 4-Prenylresveratrol 297.1543 4.1496 4 4-Prenylresveratrol RM0006143 5281725 C10285 GA 298.1574 4.1486 4 - - - - Ethylketocyclazocine 300.2021 4.113 4 Ethylketocyclazocine RM0158552 443409 C11795 Febrifugine 302.1598 5.5528 4 Febrifugine RM0029714 63224 C10677 Balfourodinium 305.1575 4.1122 4 - - - - Cetraxate 306.1608 4.1128 4 Cetraxate RM0136830 2680 C01564 2-Protocatechoylphloroglucinolcarboxylate 307.0459 2.1529 4 - - - - Phenazine methosulfate 307.0844 1.4861 4 - - - - Fluconazole 307.115 5.5538 4 Fluconazole RM0108860 3365 Compactin diol lactone 307.1889 6.756 4 ML 236A RM0118075 118701121 C14183 Glutathione 308.085 1.3497 4 Glutathione RM0135889 124886 C00051 Convoline 308.1496 5.0923 4 Convoline RM0108845 443002 C10855 Indicaxanthin 309.1012 4.7904 4 Indicaxanthin RM0160262 6096870 C08549 Warfarin 309.1105 5.4899 4 Warfarin RM0136483 54678486 C01541 Porphyrin 311.1242 8.2419 4 Porphyrin RM0061035 66868 Taxiphyllin 312.1121 1.4197 4 - - - - Imazaquin 312.1429 4.7222 4 - - - - Spiradine A 312.2002 3.662 4 - - - - Biperiden 312.2303 6.9936 4 Biperiden RM0136525 2381 C07941 Albendazole-beta-hydroxysulphone 314.0883 1.4156 4 - - - - Ethylmorphine 314.1814 4.1494 4 - - - - Pergolide 315.1843 4.1482 4 Pergolide RM0136581 47811 C07425 Belladine 316.1844 5.526 4 Belladine RM0136961 441586 Etacelasil 317.1215 4.2783 4 - - - - Amaryllisine 318.1689 4.1191 4 - - - - Tetrabenazine 318.1992 4.2209 4 - - - - TDE 318.9696 0.9596 4 DDD RM0136870 6294 Gossypetin 319.053 2.0839 4 Gossypetin RM0040237 5280647 C04109 Tridihexethyl 319.2845 7.9915 4 Tridihexethyl RM0156062 20299 C07861 Norfloxacin 320.1405 4.149 4 Norfloxacin RM0136547 4539 C06687 2,4-Dioxotetrahydropyrimidine D-ribonucleotide 327.0515 0.8828 4 - - - - AA861 327.2016 4.217 4 - - - - Sethoxydim 328.2007 4.236 4 - - - - Bergenin 329.0768 4.7902 4 Bergenin RM0158014 66065 C09919 Epoxiconazole 330.0803 4.7908 4 - - - - Mahanimbine 332.2072 5.525 4 - - - - Zanamivir 333.1498 4.2738 4 Zanamivir RM0118296 60855 C08095 Callicarpone 333.2101 5.5258 4 Callicarpone RM0118390 118701297 C09067 N-Acetylphenylalanine beta-naphthyl ester 334.1408 4.3367 4 - - - - Penicillin G 335.1106 4.1486 4 Penicillin G RM0029973 5904 C05551 Psoralidin 337.1078 1.9138 4 Psoralidin RM0135228 5281806 C10523 Prostaglandin B1 337.2349 6.7043 4 PGB1 RM0153778 5280388 C00959 Olopatadine 338.1657 5.5254 4 Olopatadine RM0013065 5281071 C07789 Columbamine 339.1554 1.6585 4 - - - - beta-Cyclopiazonate 339.168 5.525 4 - - - - (S)-Canadine 340.1584 1.6601 4 (S)-Canadine RM0161095 21171 Dihydro-O-methylsterigmatocystin 341.0976 3.5739 4 Dihydromethylsterigmatocystin RM0135175 5280636 C03944 Diphenadione 341.1186 4.15 4 - - - - 3-Hydroxyquinine 341.1807 4.2581 4 3-Hydroxyquinine RM0136056 441264 C07344 17beta-(1H-Imidazol-4-yl)androst-5-en-3beta-ol 341.2671 7.9882 4 - - - - N,N-Didesmethyltamoxifen 344.2106 4.0808 4 - - - - Dibucaine 344.2283 4.217 4 Dibucaine RM0029835 3025 C07879 L787257 345.0482 4.7904 4 - - - - Lamtidine 345.2314 4.2174 4 - - - - Gibberellin A3 347.1579 4.358 4 Gibberellin A3 RM0138848 439551 C01699 Doxefazepam 349.0707 1.1146 4 - - - - Funebrine 349.1797 2.3277 4 Funebrine RM0132206 12094166 C10145 Fagaronine 351.1404 5.5828 4 - - - - N-Acetyl-4-O-acetylneuraminate 352.1244 4.9138 4 - - - - Estradiol-17beta 3-sulfate 353.1364 5.5256 4 Estradiol-17beta 3-sulfate RM0126011 66416 C08357 Clidinium 353.1974 2.7179 4 Clidinium RM0157158 2784 IAA-94 357.0684 3.5743 4 - - - - E-64 358.2073 4.2585 4 E64 RM0136906 123985 Gelsemicine 359.2062 5.5528 4 Gelsemicine RM0158236 118701630 C09203 Estra-1,3,5(10),16-tetraen-3-ol benzoate 359.2103 4.2583 4 - - - - Valacyclovir 361.1478 4.3859 4 Valaciclovir RM0160878 135398742 C07184 9-Fluoro-16alpha-methylpregn-4-ene-3,11,20-trione 361.2229 7.2497 4 - - - - Fosphenytoin 363.0791 3.575 4 Fosphenytoin RM0118055 56339 C07840 Nagilactone C 363.1428 3.7978 4 Nagilactone C RM0118272 442063 C09138 GMP 364.0653 1.1662 4 GMP RM0033601 135398631 C00144 delta-(L-2-Aminoadipyl)-L-cysteinyl-D-valine 364.1457 3.7984 4 - - - - 5-N-Acetyl-7-N-(D-alanyl)-legionaminic acid 364.1667 4.2583 4 - - - - N-Acetylmuramoyl-Ala 365.1583 4.2174 4 N-Acetylmuramoyl-Ala RM0046553 5462248 C02999 Angiotensin (5-7) 366.223 1.0431 4 - - - - 1alpha,5alpha-Epidithio-17a-oxa-D-homoandrostan-3,17-dione 367.1487 4.0979 4 - - - - Strictosidine aglycone 369.1713 4.4037 4 Strictosidine aglycone RM0108619 439972 Amidosulfuron 370.0526 1.1025 4 Amidosulfuron RM0049341 91777 C10933 (S)-1-Hydroxy-N-methylcanadine 371.1636 8.34 4 - - - - Compound III(S) 371.2275 4.3038 4 Compound III(S) RM0108955 441049 C06495 Tamoxifen 372.2226 4.361 4 Tamoxifen RM0187646 2733526 C07108 Ohioensin-A 373.103 4.9093 4 - - - - Deacetylcephalosporin C 374.1065 4.9075 4 Deacetylcephalosporin C RM0118094 160577 Tiagabine 376.1371 4.8799 4 Tiagabine RM0138994 60648 C07503 Resolvin D1 377.2364 5.552 4 Resolvin D1 RM0160166 44251266 C18178 Hydroxyvernolide 379.1373 4.2601 4 - - - - Econazole 381.0282 1.3353 4 Econazole RM0041853 3198 C08068 Petasitenine 382.1919 5.5508 4 - - - - Akuammine 383.1951 5.5293 4 - - - - Acutumidine 384.1196 0.9578 4 Acutumidine RM0108606 442840 C10565 S-Adenosyl-L-homocysteine 385.1234 3.7986 4 S-Adenosylhomocysteine RM0136025 439155 C00021 16-Methoxy-2,3-dihydro-3-hydroxytabersonine 385.2068 4.3449 4 - - - - Oxyquinoline sulfate 389.0756 4.9099 4 - - - - Adenosine 5'-phosphate disodium 392.0342 1.1025 4 - - - - Betamethasone 393.2093 4.3046 4 Betamethasone RM0138987 9782 C06848 Rotenone 395.1474 5.0102 4 Rotenone RM0135216 6758 C07593 Novobiocic acid 396.1507 5.0098 4 Novobiocic acid RM0137025 54691348 Pre-sodorifen diphosphate 397.153 5.0096 4 - - - - Gartanin 397.163 5.551 4 - - - - N-Benzoyl-D-arginine-4-nitroanilide 399.1796 7.2497 4 N-Benzoyl-D-arginine-4-nitroanilide RM0136770 440290 N-Acetylleucyl-leucyl-methioninal 402.2337 4.3447 4 - - - - Lancerin 407.1068 3.8042 4 Lancerin RM0050013 5281645 C10075 Ipolamiide 407.1627 4.1543 4 - - - - Osaterone acetate 407.1688 3.9228 4 - - - - Lincomycin 407.2131 3.5742 4 - - - - Renilla luciferin 408.1715 3.9228 4 Renilla luciferin RM0108812 135398664 Asperuloside 415.1187 2.7126 4 Asperuloside RM0034052 84298 C09769 Barbaloin 419.1344 5.0098 4 Aloin RM0137123 9866696 Ethamoxytriphetol 420.2597 5.5728 4 - - - - Terpendole B 422.2648 5.5718 4 - - - - Losartan 423.1633 4.3447 4 Losartan RM0041852 3961 C07072 Ginkgolide B 425.1349 8.2973 4 - - - - Benazepril 425.2152 7.5472 4 Benazepril RM0136458 5362124 C06843 Abscisic acid glucose ester 427.1979 4.665 4 - - - - IDP 429.0249 1.416 4 IDP RM0043289 135398651 C00104 beta-Peltatin A methyl ether 429.1496 3.9233 4 - - - - Furcatin 429.1714 4.3463 4 Furcatin RM0161032 442789 C10458 Istamycin C1 432.2801 4.3776 4 - - - - 7a-Hydroxy-O-carbamoyl-deacetylcephalosporin C 433.1021 5.0096 4 - - - - Formimidoyl-fortimicin A 433.2832 4.378 4 - - - - 11beta,16alpha,17alpha,21-Tetrahydroxy-9alpha-fluoropregn-4-ene-3,20-dione 16,17-acetonide 437.2351 4.3784 4 - - - - Morusinol 439.1734 5.083 4 - - - - Estramustine 440.1766 5.0825 4 Estramustine RM0161725 259331 C11228 MC-207,110 447.2587 5.5885 4 - - - - Neoastilbin 451.1327 3.9237 4 - - - - Geranylgeranyl diphosphate 451.1948 4.0231 4 Geranylgeranyl diphosphate RM0135360 447277 C00353 D-Phe-Pro-Arg-CH2Cl 451.2145 4.4192 4 - - - - Doxazosin 452.1979 4.0236 4 Doxazosin RM0118036 3157 C06970 Methotrexate 455.1883 1.2724 4 Methotrexate RM0136462 126941 C01937 Kurarinol 457.2179 4.0173 4 - - - - Oxytetracycline 461.1605 3.7874 4 Oxytetracycline RM0135172 54675779 C06624 Lucidine B 468.3916 7.9823 4 Lucidine B RM0108720 156059 Gentamicin A 469.2406 5.5877 4 Gentamicin A RM0137409 12810388 C01917 C1'-C9-Glycosylated UWM6 473.176 4.0252 4 - - - - 10-Formyltetrahydrofolate 474.1796 4.025 4 N10-Formyl-THF RM0030050 135398556 Netilmicin 476.3058 4.4417 4 Netilmicin RM0118100 441306 C07657 all-trans-Retinoyl-beta-glucuronide 477.2496 4.1161 4 - - - - Emetamine 477.2737 4.243 4 - - - - Alangicine 481.2607 4.4413 4 - - - - Silymarin 483.1384 5.0862 4 - - - - Catalposide 483.1424 3.7911 4 - - - - Daphnetoxin 483.1994 5.1471 4 - - - - Hydrocortisone sodium succinate 485.2051 5.1473 4 - - - - Isomigrastatin 490.2855 4.4834 4 - - - - Tiamulin 494.323 6.6059 4 Tiamulin RM0139131 656958 C12065 Salvianolic acid A 495.1271 6.5002 4 Salvianolic acid A RM0052860 5281793 C10492 Fluocinonide 495.2207 4.1059 4 Fluocinonide RM0138996 9642 C07007 Microlenin 495.2408 4.4836 4 - - - - GW 1929 496.224 4.1049 4 - - - - Deoxypumiloside 497.1903 4.3477 4 - - - - 1-Palmitoylglycerophosphocholine 497.3438 7.1405 4 LPC 16:0/0:0 RM0135071 460602 C04230 Raffinose 505.1815 5.1467 4 Raffinose RM0155913 439242 C00492 Sulfoglycolithocholate 513.2669 5.6002 4 Glycolithocholic acid 3-sulfate RM0028402 72222 DAMGO 514.2705 5.6018 4 - - - - Harrisonin 517.2021 4.1022 4 Harrisonin RM0137341 5281308 C08766 Mometasone furoate 521.154 5.1471 4 - - - - Beclomethasone dipropionate 521.2241 3.9218 4 - - - - Streptothricin F acid 521.2775 3.8173 4 - - - - 1-Linoleoylglycerophosphocholine 521.3425 6.7836 4 LPC 18:2 RM0048598 Karwinskione 529.2308 5.1929 4 Karwinskione RM0040882 442524 C09944 Satratoxin H 529.24 5.6 4 - - - - Uscharidin 531.2655 3.8183 4 - - - - dl-alpha-Tocopheryl sodium phosphate 533.3371 6.9932 4 - - - - Novapikromycin 542.3226 6.7821 4 - - - - Belladonnine 543.3261 6.7833 4 Belladonnine RM0137494 442995 C10845 Morellin 545.2552 5.1937 4 Morellin RM0030045 71306322 Jadomycin B 550.2108 5.1941 4 Jadomycin B RM0160973 443806 Eucommin A 551.2128 5.1941 4 - - - - Pandamine 553.3406 5.612 4 - - - - Butirosin A 556.2723 4.1821 4 - - - - Labriformidin 561.2285 4.1831 4 - - - - Protoaphin aglucone 565.1803 5.1947 4 Protoaphin aglucone RM0160271 24892735 Coelichelin 566.2671 4.0697 4 - - - - Sanggenon B 571.1907 5.2076 4 - - - - 8,12-Diethyl-3-vinylbacteriochlorophyllide d 571.2514 5.236 4 - - - - 2'-Norberbamunine 583.2728 4.2474 4 - - - - L-Urobilinogen 597.3663 5.6202 4 L-Urobilinogen RM0029564 9548718 C05789 Lividomycin B 600.2973 4.2483 4 - - - - N-Demethyl-desepoxyansamitocin P-3 605.2543 4.2462 4 - - - - CMP-N-acetylneuraminate 615.1584 1.4856 4 CMP-N-acetylneuraminic acid RM0138940 448209 C00128 Leiocarposide 615.1865 4.7902 4 - - - - 6'''-Deamino-6'''-oxoparomomycin II 615.2766 5.2719 4 - - - - 6'''-Deamino-6'''-hydroxyparomomycin II 617.282 5.2731 4 - - - - Penitrem F 618.3097 3.9495 4 - - - - Thalmidine 623.3109 4.8283 4 Thalmidine RM0159454 100230 C09590 Mesaconitine 632.3045 5.2721 4 Mesaconitine RM0137232 118701205 C08698 Phaeantharine 633.3075 5.2713 4 Phaeantharine RM0137175 73053 C09608 Actinorhodin 635.1405 1.4834 4 Actinorhodin RM0052833 441143 C06691 Aflatoxin B1exo-8,9-epoxide-GSH 636.1426 1.4845 4 Aflatoxin B1exo-8,9-epoxide-GSH RM0138824 5460816 C11278 Perphenazine maleate 636.1656 4.79 4 - - - - S-(PGA1)-glutathione 644.3247 4.3051 4 - - - - 2'''-N-Acetyl-6'''-deamino-6'''-hydroxyparomomycin II 659.302 5.3046 4 - - - - 9,10-Dihydroergocornine methanesulfonate 660.3054 5.305 4 - - - - Jesaconitine 676.3306 5.3054 4 - - - - (-)-Ditryptophenaline 693.3065 4.3573 4 - - - - 5,10-Methylenetetrahydromethanopterin 789.2849 5.0094 4 5,10-Methylenetetrahydromethanopterin RM0156044 135398704 Cephalomannine 832.3602 4.2372 4 Cephalomannine RM0137362 118701605 C10579 Cassiaside B2 921.3019 5.085 4 - - - - Scopoloside I 933.4598 4.8282 4 - - - - 2-Naphthaleneacetic acid, 1,2,3,7,8,8a-hexahydro-8,8a-dimethyl-alpha-methylene-7-oxo-, methyl ester, (2R,8R,8aR)- 261.1473 6.3944 2 - - - - 2-Hydroxycinnamic acid 165.0547 1.6897 2 trans-o-Coumaric acid RM0159592 637540 C01772 Carvedilol 407.1888 4.3447 2 Carvedilol RM0136564 2585 C06875 L-Hexanoylcarnitine 260.1861 4.6689 2 CAR 6:0 RM0153846 3246938 L-Isoleucine 132.1019 1.8067 2 Isoleucine RM0134975 6306 C00407 Gamma-Glu-Leu 261.1326 3.9745 2 gamma-Glutamylleucine RM0012894 151023 1-Palmitoyllysophosphatidylcholine 496.3405 6.9664 2 LPC 16:0 RM0134475 DL-Phenylalanine 166.0868 3.4879 2 Phenylalanine RM0135897 6140 C00079 Sphingosine-1-phosphate 380.2565 6.3787 2 Sphingosine 1-phosphate RM0138834 5283560 C06124 Uric acid 169.0367 1.3469 2 Uric acid RM0160856 1175 C00366 5'-AMP / Adenosine 5'-monophosphate 348.0705 1.1009 2 AMP RM0138921 6083 C00020 Glu Val 247.1291 3.2823 2 Glu-Val RM0013462 6992567 Leu Glu Ser 348.1767 2.3284 2 Leu-Glu-Ser RM0128921 145456417 Ser Arg Ser 349.1834 4.217 2 Ser-Arg-Ser RM0132914 12042786 Niacinamide 123.0588 1.3624 2 Niacinamide RM0156450 936 C00153 (S)-AL 8810 425.2147 5.572 2 Ser-Ala-Leu RM0132876 145457655 Phenylacetylglycine 194.0821 4.676 2 Phenylacetylglycine RM0012731 68144 C05598 Pyroglutamic acid 130.0498 1.5109 2 Pyroglutamic acid RM0135924 7405 C01879 Serotonin 177.1024 2.7184 2 Serotonin RM0050344 5202 C00780 DL-pipecolic acid 130.0858 1.2208 2 Pipecolic acid RM0135981 439227 C00408 Acetylcarnitine 204.1236 1.3344 2 CAR 2:0 RM0154009 18230 8-Amino Caprylic acid 160.133 1.171 2 8-Aminooctanoic acid RM0153126 66085 GSSG / L-Gluthathione (oxidized) 613.1593 1.4854 2 - - - - Carnitine 162.113 0.9735 2 Carnitine RM0008606 10917 C00487 D-Tryptophan 205.0982 4.0205 2 D-Tryptophan RM0157458 9060 C00525 L-Methionine 150.0586 1.3769 2 Methionine RM0161726 6137 C00073 Xanthine 153.0402 1.5126 2 Xanthine RM0135930 1188 C00385 L-Tyrosine 182.0817 1.6893 2 Tyrosine RM0135896 6057 C00082 Dimethylcaffeic acid 209.082 5.4711 2 - - - - Tributyl phosphate 267.1728 6.9932 2 Tributyl phosphate RM0109650 31357 C14439 Adenosine 268.1049 1.8919 2 Adenosine RM0135870 60961 C00212 Kynurenine 209.0924 3.3589 2 Kynurenine RM0132226 161166 C00328 Inosine 269.0892 2.1428 2 Inosine RM0135908 135398641 C00294 Hypoxanthine 137.0459 1.3802 2 Hypoxanthine RM0135895 135398638 C00262 n-Pentadecylamine 228.2686 5.8978 2 N-Pentadecylamine RM0153423 17386 Pro Leu 229.1551 1.4096 2 Pro-Leu RM0137550 444109 PD-160725 2-hydroxyethanesulfonate 319.1371 4.1494 2 - - - - Didecyldimethylammonium 326.3786 6.518 2 - - - - Isobutyryl carnitine 232.1549 3.8824 2 CAR 3:0;2Me RM0153770 10177002 Glu Tyr 311.124 3.6859 2 Glu-Tyr RM0013323 515717 Dibutyl phthalate 279.1597 7.3004 2 Dibutyl phthalate RM0108901 3026 C14214 YM-53601 337.1626 5.5256 2 - - - - Choline 104.1072 0.9455 2 Choline RM0028739 305 C00114 Cytarabine 244.0929 1.1344 2 Cytarabine RM0160347 6253 C02961 Diethyl phthalate 223.097 6.4151 2 Diethyl phthalate RM0137040 6781 Guanosine 284.0998 2.1172 2 Guanosine RM0156423 135398635 C00387 Xanthosine 285.0831 3.0215 2 Xanthosine RM0161017 64959 Propionylcarnitine 218.139 2.2631 2 CAR 3:0 RM0154041 188824 C03017 Diethanolamine 106.0866 0.943 2 Diethanolamine RM0118142 8113 C06772 Uracil 113.0342 1.5996 2 Uracil RM0135934 1174 C00106 Creatine 132.0763 1.0235 2 Creatine RM0135876 586 C00300 6-formyl-5-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl 2-methylbutanoate 417.1295 5.0098 2 - - - - MLS000862200-01!SB 222200 381.1886 5.552 2 - - - - N-Methylthreonine 134.0811 1.2415 2 - - - - C8H12O4 173.0784 2.5574 2 - - - - 9-[[3-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one 383.1163 0.9573 2 - - - - Histamine-trifluoromethyltoluide 383.2046 7.2506 2 - - - - Thymol-beta-D-glucoside 351.1211 4.914 2 - - - - N-Acetylleucine 174.1125 4.6998 2 N-Acetylleucine RM0136362 70912 C02710 Juarezic Acid 175.0747 5.7244 2 - - - - (2S,3S)-3-hydroxy-4-methoxy-2-(2-phenylethyl)-2,3-dihydropyran-6-one 249.1099 5.4349 2 - - - - Pindolol 249.1518 1.0098 2 - - - - C9H8O2 131.0493 3.4891 2 - - - - LPC 18:2 520.3402 6.7836 2 LPC 18:2 RM0048598 Palmitic Acid 274.274 5.7011 2 Palmitic acid RM0153571 985 C00249 3-(1H-indol-3-ylmethyl)-6,18-dimethyl-12-(1-phenylethyl)-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone 811.4033 4.8207 2 - - - - 3-Acetylindole 160.0759 2.7209 2 - - - - afzelechin 275.0897 2.0829 2 Afzelechin RM0186902 442154 C09320 3-FORMYLINDOLE 146.061 4.0189 2 1H-Indole-3-carboxaldehyde RM0170863 10256 C08493 Allysine (not validated) 146.0797 3.5668 2 - - - - Ormetoprim 275.1465 4.3238 2 - - - - 3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxopropanoic acid 277.1078 3.9753 2 - - - - O-Acetyl-L-homoserine 162.076 1.3943 2 O-Acetyl-homoserine RM0132214 439389 methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate 461.1555 5.0817 2 - - - - Caffeoylcholine 266.1368 4.7112 2 Caffeoylcholine RM0071789 6440794 Atrazine-desethyl 188.0712 4.0217 2 6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine RM0118287 22563 C06559 Phthalic anhydride 149.0232 6.4155 2 - - - - Hippuric acid 180.0664 4.4936 2 Hippuric acid RM0135980 464 C01586 Antipyrine 189.1029 2.4327 2 - - - - Adenine 136.061 1.9033 2 Adenine RM0049281 190 C00147 3,5-dihydroxydecanoic acid 227.1261 6.1017 2 - - - - 2-Phenylacetamide 136.0738 1.6946 2 2-Phenylacetamide RM0041856 7680 C02505 3-Hydroxyanthranilic acid 154.0473 1.5777 2 3-Hydroxyanthranilic acid RM0136103 86 C00632 3-(2-amino-2-oxoethyl)-5-methyl-hexanoic acid 210.1108 4.5731 2 - - - - 9-(2,3-dihydroxy-3-methylbutyl)-4-methoxyfuro[3,2-g]chromen-7-one 319.1165 3.5737 2 - - - - N-Fructosyl isoleucine 294.1551 2.0466 2 - - - - 2-(6-hydroxyhexyl)-3-methylidenebutanedioic acid 231.1204 4.179 2 - - - - CocamidopropylBetaine 343.2949 5.878 2 - - - - MMV688991 308.0332 3.6193 2 - - - - gamma-Glutamylmethionine 279.1011 3.4016 2 gamma-Glutamylmethionine RM0137490 7009567 Pantothenic acid 220.1184 3.7764 2 Pantothenic acid RM0136730 6613 methyl 1-oxo-4-(1H-pyrrol-2-yl)-2H-isoquinoline-3-carboxylate 291.0702 2.143 2 - - - - (2S)-2-((1S)-1-Hydroxypentyl)-4-methoxy-2,3-dihydropyran-6-one 215.1257 4.4066 2 - - - - L-Proline 116.0708 1.0129 2 Proline RM0135899 145742 C00148 Uridine 245.0772 1.6036 2 Uridine RM0135933 6029 C00299 5-O-Methylgenistein 285.1315 4.8613 2 - - - - 4-Formyl-antipyrine 217.0994 4.2899 2 - - - - Betaine 118.0864 1.2041 2 Betaine RM0135869 247 Cytosine 112.0511 1.1371 2 Cytosine RM0050550 597 C00380 Benzoic acid 123.0455 1.6909 2 Benzoic acid RM0134993 243 C00180 METABOLITES_END #END