#METABOLOMICS WORKBENCH yuewu_20241117_143631 DATATRACK_ID:5378 STUDY_ID:ST003636 ANALYSIS_ID:AN005972 PROJECT_ID:PR002243 VERSION 1 CREATED_ON December 18, 2024, 2:28 pm #PROJECT PR:PROJECT_TITLE Individual glycemic responses to carbohydrates vary and reflect underlying PR:PROJECT_TITLE metabolic physiology PR:PROJECT_SUMMARY Elevated postprandial glycemic responses (PPGRs) are associated with type 2 PR:PROJECT_SUMMARY diabetes and cardiovascular disease. PPGRs to the same foods have been shown to PR:PROJECT_SUMMARY vary between individuals, but the systematic characterization of the underlying PR:PROJECT_SUMMARY physiologic and molecular basis is lacking. We measured PPGRs using continuous PR:PROJECT_SUMMARY glucose monitoring (CGM) in 55 well-phenotyped participants challenged with PR:PROJECT_SUMMARY seven different carbohydrates administered in replicate under standardized PR:PROJECT_SUMMARY conditions. We also measured the effects of preloading a rice meal with fiber, PR:PROJECT_SUMMARY protein, or fat (“mitigators”). To examine the physiologic and molecular PR:PROJECT_SUMMARY basis for inter-individual PPGR differences, we performed gold-standard PR:PROJECT_SUMMARY metabolic tests and multi-omics profiling. We discovered: 1. Postprandial PR:PROJECT_SUMMARY glycemic responses (PPGRs) to different standardized carbohydrate meals vary PR:PROJECT_SUMMARY between individuals. 2. Individuals’ PPGRs are associated with their metabolic PR:PROJECT_SUMMARY phenotypes, including insulin resistance. 3. Individual’s PPGRs can be reduced PR:PROJECT_SUMMARY in magnitude and delayed by premeal mitigators which is associated with their PR:PROJECT_SUMMARY metabolic phenotypes. 4. Individuals can be stratified by their PPGRs to PR:PROJECT_SUMMARY different carbohydrate meals, and PPGR subtypes have distinct metabolic profiles PR:PROJECT_SUMMARY and multi-omics patterns. 5. Individuals’ metabolic phenotype can be inferred PR:PROJECT_SUMMARY from both food-specific PPGRs and baseline omics. PR:INSTITUTE Stanford University PR:DEPARTMENT Genetics PR:LABORATORY Michael P. Snyder PR:LAST_NAME Snyder PR:FIRST_NAME Michael PR:ADDRESS 300 Pasteur Drive, M-344A Stanford, California 94305 PR:EMAIL mpsnyder@stanford.edu PR:PHONE (650) 723-4668 PR:FUNDING_SOURCE NIH #STUDY ST:STUDY_TITLE Individual glycemic responses to carbohydrates vary and reflect underlying ST:STUDY_TITLE metabolic physiology (metabolomics) ST:STUDY_SUMMARY We measured PPGRs using continuous glucose monitoring (CGM) in 55 ST:STUDY_SUMMARY well-phenotyped participants challenged with seven different carbohydrates ST:STUDY_SUMMARY administered in replicate under standardized conditions. Plasma sample were ST:STUDY_SUMMARY collected at baseline visit for metabolomics. The ClinicalTrials.gov ST:STUDY_SUMMARY registration identifier is NCT03919877. ST:INSTITUTE Stanford University ST:LAST_NAME Michael ST:FIRST_NAME Snyder ST:ADDRESS 300 Pasteur Drive, M-344A Stanford, California 94305 ST:EMAIL mpsnyder@stanford.edu ST:PHONE (650) 723-4668 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENDER Male and female #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS XB59 XB59_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=1.raw SUBJECT_SAMPLE_FACTORS XB45 XB45_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=2.raw SUBJECT_SAMPLE_FACTORS XB100 XB100_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=3.raw SUBJECT_SAMPLE_FACTORS XB14 XB14_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=5.raw SUBJECT_SAMPLE_FACTORS XB2 XB2_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=7.raw SUBJECT_SAMPLE_FACTORS XB68 XB68_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=8.raw SUBJECT_SAMPLE_FACTORS XB70 XB70_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=9.raw SUBJECT_SAMPLE_FACTORS XB70 XB70_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=10.raw SUBJECT_SAMPLE_FACTORS XB100 XB100_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=11.raw SUBJECT_SAMPLE_FACTORS XB18 XB18_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=12.raw SUBJECT_SAMPLE_FACTORS XB95 XB95_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=13.raw SUBJECT_SAMPLE_FACTORS XB14 XB14_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=14.raw SUBJECT_SAMPLE_FACTORS XB70 XB70_3 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=15.raw SUBJECT_SAMPLE_FACTORS XB101 XB101_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=17.raw SUBJECT_SAMPLE_FACTORS XB79 XB79_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=18.raw SUBJECT_SAMPLE_FACTORS XB38 XB38_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=19.raw SUBJECT_SAMPLE_FACTORS XB24 XB24_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=20.raw SUBJECT_SAMPLE_FACTORS XB20 XB20_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=22.raw SUBJECT_SAMPLE_FACTORS XB44 XB44_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=23.raw SUBJECT_SAMPLE_FACTORS XB95 XB95_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=24.raw SUBJECT_SAMPLE_FACTORS XB32 XB32_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=25.raw SUBJECT_SAMPLE_FACTORS XB59 XB59_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=27.raw SUBJECT_SAMPLE_FACTORS XB111 XB111_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=28.raw SUBJECT_SAMPLE_FACTORS XB20 XB20_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=29.raw SUBJECT_SAMPLE_FACTORS XB79 XB79_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=30.raw SUBJECT_SAMPLE_FACTORS XB54 XB54_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=31.raw SUBJECT_SAMPLE_FACTORS XB79 XB79_3 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=32.raw SUBJECT_SAMPLE_FACTORS XB89 XB89_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=33.raw SUBJECT_SAMPLE_FACTORS XB1 XB1_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=36.raw SUBJECT_SAMPLE_FACTORS XB68 XB68_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=37.raw SUBJECT_SAMPLE_FACTORS XB21 XB21_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=38.raw SUBJECT_SAMPLE_FACTORS XB98 XB98_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=39.raw SUBJECT_SAMPLE_FACTORS XB79 XB79_4 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=40.raw SUBJECT_SAMPLE_FACTORS XB54 XB54_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=41.raw SUBJECT_SAMPLE_FACTORS XB70 XB70_4 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=42.raw SUBJECT_SAMPLE_FACTORS XB89 XB89_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=44.raw SUBJECT_SAMPLE_FACTORS XB38 XB38_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=45.raw SUBJECT_SAMPLE_FACTORS XB107 XB107_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=46.raw SUBJECT_SAMPLE_FACTORS XB42 XB42_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=47.raw SUBJECT_SAMPLE_FACTORS XB33 XB33_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=48.raw SUBJECT_SAMPLE_FACTORS XB33 XB33_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=49.raw SUBJECT_SAMPLE_FACTORS XB112 XB112_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=50.raw SUBJECT_SAMPLE_FACTORS XB70 XB70_5 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=51.raw SUBJECT_SAMPLE_FACTORS XB33 XB33_3 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=52.raw SUBJECT_SAMPLE_FACTORS XB100 XB100_3 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=53.raw SUBJECT_SAMPLE_FACTORS XB38 XB38_3 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=56.raw SUBJECT_SAMPLE_FACTORS XB21 XB21_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=57.raw SUBJECT_SAMPLE_FACTORS XB62 XB62_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=58.raw SUBJECT_SAMPLE_FACTORS XB107 XB107_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=59.raw SUBJECT_SAMPLE_FACTORS XB6 XB6_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=61.raw SUBJECT_SAMPLE_FACTORS XB34 XB34_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=62.raw SUBJECT_SAMPLE_FACTORS XB68 XB68_3 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=64.raw SUBJECT_SAMPLE_FACTORS XB20 XB20_3 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=65.raw SUBJECT_SAMPLE_FACTORS XB94 XB94_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=69.raw SUBJECT_SAMPLE_FACTORS XB38 XB38_4 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=71.raw SUBJECT_SAMPLE_FACTORS XB79 XB79_5 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=72.raw SUBJECT_SAMPLE_FACTORS XB1 XB1_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=73.raw SUBJECT_SAMPLE_FACTORS XB44 XB44_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=74.raw SUBJECT_SAMPLE_FACTORS XB97 XB97_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=75.raw SUBJECT_SAMPLE_FACTORS XB20 XB20_4 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=76.raw SUBJECT_SAMPLE_FACTORS XB114 XB114_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=77.raw SUBJECT_SAMPLE_FACTORS XB33 XB33_4 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=78.raw SUBJECT_SAMPLE_FACTORS XB22 XB22_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=79.raw SUBJECT_SAMPLE_FACTORS XB107 XB107_3 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=81.raw SUBJECT_SAMPLE_FACTORS XB111 XB111_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=84.raw SUBJECT_SAMPLE_FACTORS XB100 XB100_4 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=85.raw SUBJECT_SAMPLE_FACTORS XB111 XB111_3 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=86.raw SUBJECT_SAMPLE_FACTORS XB59 XB59_3 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=87.raw SUBJECT_SAMPLE_FACTORS XB1 XB1_3 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=88.raw SUBJECT_SAMPLE_FACTORS XB21 XB21_3 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=89.raw SUBJECT_SAMPLE_FACTORS XB38 XB38_5 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=90.raw SUBJECT_SAMPLE_FACTORS XB6 XB6_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=91.raw SUBJECT_SAMPLE_FACTORS XB21 XB21_4 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=92.raw SUBJECT_SAMPLE_FACTORS XB21 XB21_5 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=93.raw SUBJECT_SAMPLE_FACTORS XB65 XB65_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=94.raw SUBJECT_SAMPLE_FACTORS XB20 XB20_5 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=95.raw SUBJECT_SAMPLE_FACTORS XB76 XB76_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=97.raw SUBJECT_SAMPLE_FACTORS XB14 XB14_3 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=98.raw SUBJECT_SAMPLE_FACTORS XB79 XB79_6 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=99.raw SUBJECT_SAMPLE_FACTORS XB107 XB107_4 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=100.raw SUBJECT_SAMPLE_FACTORS XB115 XB115_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=102.raw SUBJECT_SAMPLE_FACTORS XB94 XB94_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=105.raw SUBJECT_SAMPLE_FACTORS XB95 XB95_3 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=106.raw SUBJECT_SAMPLE_FACTORS XB107 XB107_5 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=108.raw SUBJECT_SAMPLE_FACTORS XB59 XB59_4 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=111.raw SUBJECT_SAMPLE_FACTORS XB115 XB115_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=112.raw SUBJECT_SAMPLE_FACTORS XB45 XB45_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=113.raw SUBJECT_SAMPLE_FACTORS XB100 XB100_5 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=114.raw SUBJECT_SAMPLE_FACTORS XB89 XB89_3 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=117.raw SUBJECT_SAMPLE_FACTORS XB6 XB6_3 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=118.raw SUBJECT_SAMPLE_FACTORS XB68 XB68_4 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=119.raw SUBJECT_SAMPLE_FACTORS XB43 XB43_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=120.raw SUBJECT_SAMPLE_FACTORS XB43 XB43_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=122.raw SUBJECT_SAMPLE_FACTORS XB97 XB97_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=123.raw SUBJECT_SAMPLE_FACTORS XB2 XB2_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=124.raw SUBJECT_SAMPLE_FACTORS XB1 XB1_4 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=125.raw SUBJECT_SAMPLE_FACTORS XB115 XB115_3 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=126.raw SUBJECT_SAMPLE_FACTORS XB43 XB43_3 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=127.raw SUBJECT_SAMPLE_FACTORS XB1 XB1_5 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=128.raw SUBJECT_SAMPLE_FACTORS XB65 XB65_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=129.raw SUBJECT_SAMPLE_FACTORS XB114 XB114_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=130.raw SUBJECT_SAMPLE_FACTORS XB97 XB97_3 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=131.raw SUBJECT_SAMPLE_FACTORS XB25 XB25_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=132.raw SUBJECT_SAMPLE_FACTORS XB112 XB112_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=133.raw SUBJECT_SAMPLE_FACTORS XB79 XB79_7 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=134.raw SUBJECT_SAMPLE_FACTORS XB114 XB114_3 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=135.raw SUBJECT_SAMPLE_FACTORS XB94 XB94_3 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=137.raw SUBJECT_SAMPLE_FACTORS XB89 XB89_4 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=138.raw SUBJECT_SAMPLE_FACTORS XB20 XB20_6 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=139.raw SUBJECT_SAMPLE_FACTORS XB22 XB22_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=140.raw SUBJECT_SAMPLE_FACTORS XB68 XB68_5 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=142.raw SUBJECT_SAMPLE_FACTORS XB115 XB115_4 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=145.raw SUBJECT_SAMPLE_FACTORS XB25 XB25_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=147.raw #COLLECTION CO:COLLECTION_SUMMARY Participants underwent evaluations, screening tests, and metabolic tests at the CO:COLLECTION_SUMMARY CTRU after an overnight fast. During the screening and the omics visits, stool, CO:COLLECTION_SUMMARY urine, peripheral blood mononuclear cells (PBMC), plasma, and serum samples were CO:COLLECTION_SUMMARY collected. Some individuals had multiple omics visits to monitor omics changes CO:COLLECTION_SUMMARY throughout the study. CO:SAMPLE_TYPE Blood (plasma) CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY Baseline sample no treatment. TR:HUMAN_FASTING Yes #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Metabolites and complex lipids were extracted using a biphasic separation with SP:SAMPLEPREP_SUMMARY cold methyl tert-butyl ether (MTBE), methanol, and water in the deep well plate SP:SAMPLEPREP_SUMMARY format. SP:EXTRACT_STORAGE -80℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Q Exactive CH:COLUMN_NAME Agilent Zorbax SBaq column (50 x 2.1 mm, 1.7μm, 100Å) CH:SOLVENT_A 100% Water; 0.06% Acetic acid CH:SOLVENT_B 100% Methanol; 0.06% Acetic acid CH:FLOW_GRADIENT Details in the attachment CH:FLOW_RATE 0.6 mL/min CH:COLUMN_TEMPERATURE 60℃ CH:INTERNAL_STANDARD Yes #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME new MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS MS/MS data were acquired on quality control samples (QC) consisting of an MS:MS_COMMENTS equimolar mixture of all samples in the study. RPLC experiments were performed MS:MS_COMMENTS using a Zorbax SBaq column 2.1 x 50mm, 1.7μm, 100Å (Agilent Technologies, Palo MS:MS_COMMENTS Alto, CA) and mobile phase solvents consisting of 0.06% acetic acid in water (A) MS:MS_COMMENTS and 0.06% acetic acid in methanol (B). Data from each mode were independently MS:MS_COMMENTS analyzed using Progenesis QI software (v2.3) (Nonlinear Dynamics, Durham, NC). MS:MS_COMMENTS Metabolic features from blanks and those that did not show sufficient linearity MS:MS_COMMENTS upon dilution in QC samples (r<0.6) were discarded. Only metabolic features MS:MS_COMMENTS present in >2/3 of the samples were kept for further analysis. Missing values MS:MS_COMMENTS were imputed by drawing from a random distribution of low values in the MS:MS_COMMENTS corresponding sample. Intensity drift was corrected using the SERRF (systematic MS:MS_COMMENTS error removal using random forest) method. Data from each mode were merged and MS:MS_COMMENTS metabolic features were annotated as follows. Peak annotation was first MS:MS_COMMENTS performed by matching experimental m/z, retention time, and MS/MS spectra to an MS:MS_COMMENTS in-house library of analytical-grade standards. Details in the protocol. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS intensity MS_METABOLITE_DATA_START Samples XB59_1 XB45_1 XB100_1 XB14_1 XB2_1 XB68_1 XB70_1 XB70_2 XB100_2 XB18_1 XB95_1 XB14_2 XB70_3 XB101_1 XB79_1 XB38_1 XB24_1 XB20_1 XB44_1 XB95_2 XB32_1 XB59_2 XB111_1 XB20_2 XB79_2 XB54_1 XB79_3 XB89_1 XB1_1 XB68_2 XB21_1 XB98_1 XB79_4 XB54_2 XB70_4 XB89_2 XB38_2 XB107_1 XB42_1 XB33_1 XB33_2 XB112_1 XB70_5 XB33_3 XB100_3 XB38_3 XB21_2 XB62_1 XB107_2 XB6_1 XB34_1 XB68_3 XB20_3 XB94_1 XB38_4 XB79_5 XB1_2 XB44_2 XB97_1 XB20_4 XB114_1 XB33_4 XB22_1 XB107_3 XB111_2 XB100_4 XB111_3 XB59_3 XB1_3 XB21_3 XB38_5 XB6_2 XB21_4 XB21_5 XB65_1 XB20_5 XB76_1 XB14_3 XB79_6 XB107_4 XB115_1 XB94_2 XB95_3 XB107_5 XB59_4 XB115_2 XB45_2 XB100_5 XB89_3 XB6_3 XB68_4 XB43_1 XB43_2 XB97_2 XB2_2 XB1_4 XB115_3 XB43_3 XB1_5 XB65_2 XB114_2 XB97_3 XB25_1 XB112_2 XB79_7 XB114_3 XB94_3 XB89_4 XB20_6 XB22_2 XB68_5 XB115_4 XB25_2 Factors Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Cholic acid 24108.71 26808.02 311977.9 42768.83 13956.38 93865.58 121270.3 96772.81 186829.4 29093.67 358385.3 35220.94 144172 52401.32 12610.95 77529.47 53150.14 138245.7 910748.5 173401.9 473084.9 87968.99 45244.56 43536.36 12013.83 22402.81 43509.26 1103813 1014725 32174.05 59378.43 19646.1 53080.87 96229.2 81431.61 12796.87 558368.7 115273.7 302245.4 43586.05 52329.3 76709.01 30626.6 167178.8 184306.7 1298364 1173496 26513.4 26157.73 17886.49 42671.3 10733.7 41060.62 23705.77 98268.83 20822.23 1188943 288774.6 16485.03 26005.64 7826.188 43530.59 64022.12 7141169 24196.54 288722.6 24571.83 29658.15 1637847 298072.3 83701.89 8725.202 1296035 198679.7 36606.31 21126.4 83213.48 185214.4 10645.19 1307142 10849.73 39863.76 745858.4 32107.36 17171.56 30914.56 21496.18 130411.5 32683.37 21363.4 80983.49 74909.75 910278 11707.21 59286.03 1281847 15309.25 70302.55 262732.3 388067.5 9071.323 14884.99 188228.2 53488.12 34765.83 5353.903 3854.69 17804.16 15793.52 37610.41 38556.81 91378.11 60633.41 D-Tryptophan 2728530 2300070 2097864 2820435 1318102 1943702 1451826 1889653 2126613 3145674 2359403 2600536 2639786 2221462 2151224 2342237 1970463 2089236 2170148 2470646 2029690 2708704 2763285 2471314 2450651 2566267 2368084 2275925 2571093 1660624 2357392 1836369 2448532 1789525 1704310 1884070 1779078 1898006 2021887 1667009 1713291 1864179 2524913 1721556 1660593 1982684 1259649 1099786 1793100 2060937 1650724 1867076 1379935 1403351 2130865 2238101 2116589 1687396 1373240 1808991 1598106 1570501 1901259 2025884 1783121 2138690 2345703 2620067 2239779 1791765 2662535 1865566 1535627 1885434 1582063 1840295 1606686 2049159 2113150 1971964 1939853 1620248 2192707 2404507 2334113 2404979 1516866 1485410 1858063 2218977 1763708 2145888 1779701 1974104 843035.8 1419311 1402960 1339762 2102151 1270976 1694459 1734761 1409810 1107454 1672593 1170181 653815.5 1720942 1183189 1470316 1410492 1214781 1080597 Hippuric acid 1147328 824908 290877.3 760554.3 324044.8 828409.8 534514.9 314899.9 373147.8 1105510 304902.8 827135.5 172125.6 1800109 272397.3 597132.9 862546.9 369094.8 1120837 391463.7 1287759 1428019 716186.1 219973 563497.8 5102955 693399.7 1142178 3186694 1055949 493251.1 1839250 798964.3 1356225 321245.9 1557368 699847.1 112027.4 666703.5 105008.3 178064.8 813335.9 109647.4 378776.7 541280.4 586374.6 1796131 673110.9 87599.77 903214 751839 571696.9 942825.8 131557.9 1037585 657645.3 967829.5 447421.2 2448673 1079594 101340.1 399579.6 450994.5 155012 1247948 672892 237178.2 2675870 920376.7 586767.4 273390.4 423457.4 2862410 1755032 515270.8 897972.5 2439792 2910068 248185.2 718908.8 309535.5 268908 756136.1 808874.5 1084806 627768.9 837167.4 299078.6 720013 970777.5 528704.1 422032.3 337545.5 2238016 731433.6 407049.8 800280.4 432740.1 354022.6 413071.8 444826 811282.3 2177778 458226.3 701379.7 1397971 135907.5 2068587 431060.9 858412.1 1627185 426534.7 2663561 3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid 1639227 2309252 573065 5641799 1953290 18480739 2300935 8652334 564838.7 26574696 1860936 4067835 29846211 270728.7 3552538 6670561 6392694 4114525 1069002 2612489 5179662 5804631 3296402 23959524 6185103 10322789 5961324 8056091 3707342 17697027 22413288 284516.3 6530871 8433343 7285699 14381575 5826438 2807780 13251590 697497.4 1557922 5510841 20135048 656582.5 1461870 6169477 10261457 358608.2 2724805 2985370 3470296 13024140 4401506 1083222 5580209 5942322 14365580 101681.4 5153370 5453507 1194176 608386.7 7352259 2399175 3038719 316633.7 1911534 1322793 3886278 14763859 2818471 3756585 16554262 12148728 1639777 4825988 1981422 5586786 2351088 2845295 7659215 2053652 2355202 3147026 2304872 3585798 1052879 814463.1 5771084 2723924 11026023 5755808 4739691 3871359 1874684 1093182 3399678 3518760 7275059 1625715 1085823 7278824 2750564 2774452 2754891 801091.6 491084.7 6608559 2490505 4278426 16176100 5637700 3540834 Uric acid 8232570 5431093 11052973 9234477 6139973 10175041 8611418 9541185 12577338 9289177 8225791 8509689 9834990 7058118 6692849 8566924 7429829 10275744 10272857 10275202 5788730 9957753 12884491 11441077 6407560 6971126 6393411 11674957 12513875 10831899 11435147 9673307 7929122 5353986 7594635 6081634 5429797 5307029 4456021 6644057 5355283 7645166 8053508 5767183 10412897 6178747 5670869 4994927 4988682 7455359 10648087 9584353 8450276 5681679 9210217 5314954 11192228 7578220 2576429 8255108 7585950 6009802 7064608 4786102 10272710 11910301 9989239 6913974 11600018 8075660 10522324 7614413 9567103 9749557 10851649 11804760 8286847 7422008 7043870 7126026 11156561 7656401 10469565 9497782 8071765 9982945 6720188 11564687 9138142 9372528 10207063 12012273 11857021 12120999 3627234 5285961 5766911 5101731 16018440 12447087 13065178 10718537 8250432 13108843 7785260 4390909 4054571 4428733 3768997 4565345 12983753 11637324 10041401 Mesaconic acid 132709.5 175709.4 122780.1 112606.9 197743.5 139799.2 72700.5 130142 127010.8 89124.9 127763.9 131870.9 111977 162472.8 95077.44 177178 139726.5 122966.5 132173.4 136992.3 133162.2 189050 146428.2 101141.2 102112.4 145104.7 93595.84 114375.5 150489.5 144252.8 175376.1 186995 115256.9 123903 107575.9 151588.1 169767.5 115287.7 152878 126089.7 122944.5 115008.6 136230.7 116211.2 107105.3 158816.3 193080.8 116894.7 126668.2 160548.4 109784.7 113962.6 143217.3 163554.5 210628.9 116451.4 139407.6 137487.6 14206 123442.1 162094.9 139009.7 176529.4 52161.38 96337.26 140539.2 120375.9 106002 159070.8 132142.6 154806.5 151868.8 180082 156991.7 161959.7 131668.2 143150.1 122355 80177.33 117371.9 117412.8 213409.9 133583.2 120777.9 146570 132176.6 145949.2 108434.6 87931.87 120381.3 125447.2 120852.8 79171.53 53074.72 91521.6 74797.88 59178.65 46547.36 162641.5 124661.6 104591.9 91813.93 143340.6 82081.35 63461.36 55285.89 16184.76 65924.85 51483.98 69949.8 114770.1 125043.4 125502.9 DL-Lactic acid 894253.3 989572.8 1089517 675511.1 825922 756253.5 650574.6 973854 704270 1146816 794887.5 823802.7 702336.6 1234822 890017.4 1069396 1024931 707488.6 1198841 1136537 757889.5 1042814 1320695 883396.1 830539.6 1428636 841474.5 797229.7 936295.2 1180594 791990.4 1365914 992695.2 689228.3 704828.5 802222.2 881136.9 1028220 741348.8 602965.9 875854.6 1016213 941306.8 923369.2 697685.4 794823.6 684049 635836 732331.2 1078276 585144.8 503913.1 612379.8 625732 908213.7 669762.6 628945.3 853269.1 950256.4 763198.7 882425.9 890594.8 787487.5 1065636 980238.8 928176.7 856506.2 738172.4 874993.3 609087.3 808963.6 638092 709583.9 812094.2 991075.7 799657.8 727938.8 556265.1 419689.9 608911.8 631482.1 706471 961194.2 627892.9 709996.2 730105.3 731488 850462.4 544223.4 610076.3 462555.2 620405.5 718627 1082482 1278548 1727536 1070717 1930754 905560.1 748649 1106510 983186.1 905018.8 799574.1 619880.2 1757160 2202084 1842102 1284878 1585699 824606.7 720704 981220.9 Citric acid 4661362 5170402 3825680 4931785 7048677 3990807 1890276 3605796 4589956 3997392 4644343 5074955 3896763 5606948 4144230 6012497 5245752 4111774 3911599 4337281 4967042 6829897 4836270 3310798 5203229 4551576 3636566 3756491 6417901 3594909 4648050 5351485 4373193 3709958 2935608 4392979 5105207 3578249 3333812 3614236 3711930 3321937 4042215 3413372 3157922 4125253 3945579 4617217 5143977 3580256 3951678 3275493 3101509 5012408 5942426 4197331 5365205 3678188 33326.66 3196489 4448736 3521285 4934313 2566744 2350999 3607495 3466789 3527491 4179757 3628403 3852367 4014179 4112406 3227262 3845942 2931034 3945287 3868542 3294457 3362340 2519387 4270047 3130262 3301288 5096474 4807950 3994262 2306862 2523078 2899931 3368871 2671983 2028646 4799466 5028515 3952121 3191662 2854039 4915086 2981844 2653649 2077355 2560153 2242027 1613814 2824049 465589 2972857 2373084 3158542 2039185 2598378 2506611 Indoleacrylic acid 77032.23 107778.9 36082.25 178373.7 56467.25 131879.9 34360.28 24248.23 32852.56 11055.51 40679.77 177457.8 15555.45 134118.6 228905.4 135117.8 24865.32 55868.99 111767.7 96482.81 45666.33 88742.77 25395.9 14204.93 104776 82914.02 185415.2 30887.24 16953.25 174191 29484.07 71385.17 157253.1 55172.31 23113.64 23365.23 55524.78 65659.52 19130.58 54386.36 115872.6 6959.011 14752.95 69632.4 34590.35 152924.9 23927.55 79012.42 64278.05 117060.7 28145.21 153126.4 53741.33 11118.51 58793.76 130515.1 9826.142 60187.49 49895.22 59124.53 69666.5 55738.85 96479.59 70884.75 25388.27 50163.71 19502.63 113949.9 11263.83 14025.42 89340.86 127453.2 30749.91 62163.76 83721.59 71776.34 431730.4 181734 162588.6 106687.7 256953.4 20034.46 95637.24 82180.77 86881.67 258037.9 85618.89 20893.96 26264.93 156928 207953.4 18875.58 17065.37 63355.53 27082.68 7936.142 137982.7 12142.72 27997.8 82653.61 103889.2 92706.07 144729.7 5824.932 158926.6 31259.19 11925.45 12605.81 29826.25 39641.79 133422.4 109472.3 103826.6 Glutamine 22741.85 47057.91 27753.73 33317.08 26956.26 14756.18 20836.43 17972.58 26025.61 32753.64 12542.22 24708.83 16942 42648.26 20550.18 17336.65 36892.16 24492.24 23359.19 24076.52 30965.18 27110.15 30473.89 15877.33 17583.23 27714.86 26273.54 26657.01 19636.7 11615.67 53215.45 64098.69 22510.4 17439.54 10804.5 24784.81 13356.7 21181.13 21158.87 25951.86 21539.91 17163.9 11587.08 29007.98 14006.71 16373.53 32800.34 22864.99 26050.14 22544.1 19085.97 12732.69 14247.94 13478.15 16234.69 17780.57 20785.49 25966.82 31652.83 21923.63 51689.6 35599.3 25893.3 42061.31 29335.03 19906.46 36962.63 38129.97 34644.24 20101.02 15303.26 26507.03 24641.8 28702.3 40547.43 42001.44 19896.53 18881.94 17227.37 34969.5 35404.52 17010.86 18735.17 21429.94 36260.58 33030.17 37191.35 32528.07 26488.74 26678.8 26125.79 16081.55 14116 27882.51 49556.4 57939.78 63516.31 45366.61 23100.13 28869.44 62374.73 35858.24 46707.3 31693.94 34820.58 80843.21 12397.46 52507.74 36786.29 58392.39 21693 37735.11 40168.15 alpha-N-Phenylacetylglutamine 816633.9 2322290 1133774 1473325 963019.4 379206.8 748214.6 396607 1058013 1246672 156206.6 754623 392359.1 1775991 485379.5 466962.2 1532906 941179.4 854928 794381.1 1116763 742099.2 1086494 467859.6 276688.9 1065347 893131 1120998 454978.3 306118 2486796 3121595 614217.6 522125.5 280255.9 897778.1 385143.8 754513.6 726608.5 1087183 864869.9 647684.7 186628.9 1263213 440112.2 521509.9 1377804 791144.4 925587 773953.9 592685.5 354783.1 394393.6 312151.4 421543.2 469485.2 638297.2 1013133 1356292 779578.1 2426828 1532367 983503.4 774296 937034 551171.5 1457193 1446106 1323219 615371.3 218905.3 946398.4 707917.4 923550.8 1678148 1798260 484603.8 380977.8 317043.2 1268013 1460181 273326.1 279963.2 433579.4 996690.7 1055169 984634.2 1125085 728940.6 676844.2 695982.2 65852.41 107828 1161214 206909.2 424457.3 920216.8 102658.1 454650.8 748730 2498475 1001283 1790808 555609.3 697023.9 1709103 256152.7 659591.9 250128.3 1308215 493790.8 1061961 1295823 Cinnamoylglycine 69002.34 64300.11 12671.14 51712.15 29122.16 39190.4 34304.97 14539.45 16081.37 13122.35 9760.337 77250.77 6072.289 69357.15 18823.25 33429.16 41649.53 16538.8 19113.92 9486.743 94884.5 33160.4 44932.16 5227.45 25593.88 156168 23299.09 31416.49 65124.32 24347.11 46011.22 105915.2 22041.22 44451.07 10284.98 24233.9 47616.97 804.5896 4090.44 2310.435 4151.012 16778.5 4791.282 18892.21 20234.48 27535.66 120612.9 46538.07 1122.2 25276.11 45631.03 15659.58 42241.01 9904.592 31811.95 14968.34 38060.75 12609.91 29213.79 35769.54 5933.114 19185.58 30247.27 1316.878 53792.96 13895.08 10849.28 115822 27974.73 109916.2 10479.42 21401.51 152153.8 135041.3 26028.51 19547.55 53013.8 191423.7 8415.997 803.9184 9293.907 22538.47 8599.445 1169.993 90409.23 15635.43 63795.95 12304.54 28569.11 26913.24 29348.15 2005.201 1823.154 37099.71 29273.6 10214.1 11666.7 1700.372 24032.94 18434.27 26536.42 34311.89 107290.7 21214.45 27074.51 21499.56 1366.502 22544.97 26743.9 44749.88 30302.7 16990.99 78079.04 Fenofibric acid 2458.068 3376.854 3411.552 2151.699 9419.914 7259.318 10153.53 8633.435 9245.833 11776.64 6829.528 7624.414 6115.381 8483.897 10754.26 10799.02 8471.242 7438.008 6645.159 7902.506 9533.645 10287.86 11278.28 8324.631 9147.817 9097.108 8345.491 7215.527 7297.453 8604.357 9740.267 8826.847 8123.082 8229.601 7114.526 10006.79 10597.97 445547.9 8459900 13332.8 14070.46 13299.22 10161.91 12084.98 12662.73 13471.71 14026.9 15654.64 19620.35 13224.94 11247.13 10315.47 10518.44 14509.25 13554.17 14828.33 13093.36 12976.89 14239.81 12196.67 15348.91 12156.04 12021.78 12429.83 12197.38 11444.62 12522.18 16435.07 12518.66 12082.96 11840.98 10816.74 12242.36 14576.55 11267.95 10285.25 10434.98 12572.36 12542.02 12535.85 8808.179 10314.81 10885.71 10473.25 13209.43 10731.72 10844.18 9933.553 10248.23 10355.06 8498.499 9547.246 10921.95 22921.97 11271.88 13118.43 10517.55 10095 12574.24 9395.126 14765.41 13229.94 9661.057 13389.73 12235.93 10728.46 61346.98 13495.32 10146.7 11900.56 10163.11 10535.86 10422.68 C14:1,OH FA(1) 126525.3 276309 171255.6 213889.3 371398.2 251925.6 233589.2 204687.3 218126.9 124366.1 340124.2 214185.6 205999 131030.5 155154.3 231865.9 231518.6 193834.4 150501.9 187042.6 292563.3 264590.7 230975.7 168707.5 117975.9 348123.6 162691 197617.3 350001.3 201170 203916.8 144729.5 149721.3 291952.8 208736.5 220682.6 377746.2 313060 197708.4 265471.5 355986.3 203558.5 246757.6 337518.7 237565.7 229884.3 235509.1 441095.2 443104.9 198664.2 364041.1 178329.7 256602.5 243602.9 201448.1 132591 217283.9 136874.9 209722.1 133611.3 220594.4 267424.1 228140.5 217387.9 198455.4 200457 263989.4 211309 191710.6 366349.3 229367.1 219863.4 245813.8 243387.8 177907.3 188777.9 325877.4 343926.3 267398.4 207713.7 157567.6 241528.5 218876.6 307168.1 247137 237676.9 328564.4 186430.3 424630.7 208099.3 235523.6 276363.3 208124.9 120605.2 309631 189756.4 196940.8 416092.2 332083.1 124235.1 129424.9 110665.8 278625.6 339433.2 197691.3 159688.3 22634.25 140010.9 177407.2 140399.1 293029.9 197471.4 249209.3 3-[1-(3-Aminopropyl)-1H-indol-3-yl]-4-(1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione 17829.13 33559.53 37928.12 24908.9 22329.51 28067.5 22988.61 91779.86 29327.87 11813.28 33295.01 14664.09 86990.66 32204.06 13785.94 23753.03 40017.37 76486.61 50467.22 23994.83 42586.09 26421.43 52434.38 106750.9 24487.16 23922.62 49429.19 41988.97 79264.85 47929.09 13063.4 40625.71 38129.13 25506.26 64271.44 17241.89 15358.14 16788.24 30040 15922.43 15633.18 12496.44 79583.29 21512.53 25993.71 25166.36 21168.54 19812.48 15399.62 28564.53 21022.19 20387.82 35154.95 39284.58 28049.57 24815.75 47595.68 54755.38 58833.49 41363.91 24643.13 28587.6 40676.5 11174.12 15821.21 22967.99 15083.35 13903.52 33208.99 7502.142 19382.44 36029.73 8970.358 9783.139 34292.05 27407.31 19640.87 9336.013 28825.82 31768.28 36655.1 42841.1 21672.25 126851.3 9529.492 35936.21 68690.97 25073.32 51790.4 27858.32 55510.4 51107.42 68268.35 9835.738 21843.49 36549.9 50821.79 75958.29 58916.65 98829.54 15905.25 23292.02 138180.6 20002.43 70187.73 14201.13 7683.921 11503.93 19311.12 43403.05 18368.81 22445.15 138020 C16:0,OH FA(1)_1 912194.3 665168.7 620809.4 607456.5 749481.5 728798.3 1301709 1454758 1187225 1117163 1244037 690675.3 460937.4 1086491 599091.6 803212.2 990564.9 527954.3 486062.5 778463.4 541452.7 834643.9 726352.9 519810.8 606165 679469.9 653970.9 586928.8 562901.2 810719.8 660944.5 631811.9 583912.8 6479974 5443610 7393976 8117984 7740208 5837496 6835246 5918219 6183574 4893921 5185666 6161131 6014879 6828180 7485249 7906198 6412697 5575704 5176322 5320132 6830640 7823154 7813329 5216634 5796586 6385251 5163626 7061678 5628069 6220711 5933673 3726423 3150437 3519251 3958604 3041635 33381621 6948207 3220784 3231108 3565710 3023302 2855546 2818299 2973518 3320457 3120740 2862429 7046324 3045639 3955427 3951209 2867087 3903519 4877315 5305429 2862461 2621484 3874872 575750.6 809144.9 635763.9 616006.1 599945.5 715530.3 632814.4 521063.9 639417.7 577558.1 505086.2 614872.3 637566.4 774961.3 1400647 901378.7 874782 938406.5 384934 671032.1 444346.6 Pentadecatrienoic acid 74290.6 69060.67 63681.81 47612.73 62080.42 38191.65 20527.28 44246.64 64133.57 58924.97 56972.77 37608.65 26659.04 37776.25 34977.81 46944.74 60372.03 53230.5 36339.92 46358.44 56241.89 35415.6 70572.33 24589.81 43703.39 47479.81 43513.85 21635.15 33576.98 40029.23 45152.03 27697.2 30572.44 19003.77 45258.22 37483.24 38852.52 51628.56 50044.68 44863.17 39164.73 34117.66 41239.6 54754.86 20094.16 42127.28 47591.42 38970.8 46376.82 45460.14 37507.88 42575.61 23626.66 55372.74 29691.85 40143.02 28740.47 41069.08 52803.22 69517.95 91904.37 72975.93 56364.06 166682.5 116074.1 111196.6 171043.3 106164 103038.9 105732.6 113425.7 124952.3 104308.1 95205.33 63088.72 102534.4 54037.45 99979.15 119350.3 64939.97 106879.5 93963.21 85253.07 134640 123085.9 95657.43 85611.16 144712.2 66116.49 94173.05 59594.9 130695.6 140043.1 65276.22 129608.7 72051.49 89588.81 101195.6 104451.8 95099.62 171015.7 93756.27 51293.21 79967.61 86896.69 174912.2 18732.77 79839.33 148340.2 148498.8 102446.4 69277.53 113138.7 C20:5 FA 293355 645374.8 475198.7 710807.1 1070531 1955602 1377146 1139997 639981.4 3767885 449223.7 883253.3 3611328 375975.6 518739.6 802498.7 2717581 1065572 438814.7 348558.7 1377102 1261514 1023243 4298177 524882.3 2345417 614122.4 1110310 864639.1 1821726 4346296 497369.9 429271.1 986246.5 997251.8 1275007 1095207 843023.8 723621.9 327484.6 441858.6 550273 1218893 246851.3 779250 423773 1995165 508259 1346241 942816.4 481499.4 1189403 567815.6 309761.7 638727.2 433706.8 1023151 236492.6 645640.4 421202.7 557508 242818.7 1334621 498667.9 509700.7 290746.4 429057.4 204534.9 438099.9 1457296 430982.5 847915.6 1849481 1115677 609910.8 675820.5 337026.4 476319.9 475752.7 295992.2 1488799 350267 250329 632308.2 378268.3 857600.3 535191.7 422511.3 769139.2 826435.6 1664211 457836.2 631829.3 601192.9 719226.3 399166.2 1100666 883527.5 945135.7 408536.8 566382.8 761052 598916.4 548711.7 405134.2 573308.4 242248.7 596013.6 501174.5 943478.3 1379810 860154 372253.6 LPE 20:1 304316.5 378348.8 156729.9 326917 273969.4 142627.5 163282.1 140916.6 147579 221707.5 223004.9 282818.8 132063.3 286237 278589.3 257774.3 488635.2 202984.8 226112.9 225281.7 324082.5 375810.9 211922.9 141916.8 301074.1 392398.2 313364.3 250946.6 286670.4 168839.9 165311.3 232814.3 355762.8 265116.8 162584.2 194511.1 228014.1 401656.7 253403.5 120675.3 160656.7 165751.3 152744.1 187852.2 212154.5 306476.7 176296.7 198601 348290.8 174824 162803.2 144015.5 201144.2 222797.3 185702.5 259718.8 184295.7 195298.8 242945.3 209865.9 145223.7 175974.1 204969 262630.9 202423.6 141710.1 138256.7 290065.9 319754.1 176320.3 264918.8 81898.8 172763.2 188504 178820.5 183627 278458.2 265607 217314.5 282824 163223.2 224018.7 211815.7 290252.5 420811.9 224927.8 412051.9 182389.3 212901.9 188518.2 163388.6 210501 245543.1 254088.5 429800 373948.2 206631.8 232407.3 299726.6 171796.1 195185.1 254019.6 210310.7 115509.9 243474.9 270036 4207.758 319855.4 215480.4 340001.1 203700 231837.1 243880.4 LPE 18:0_1 1034536 1003870 769095.5 1049849 927494 621492.1 642663.2 540472.4 618100.4 860795.9 734700.1 1000068 468830.5 805516.2 941366.2 1071896 1183478 721556.4 747908.7 791342.1 914077.5 1093814 1006115 523293.1 1057573 1069030 970238.5 782277.7 607090.6 742533.9 653097 779883 1002428 741736 548308.8 734929.8 919904.6 1077900 624577.2 563843.6 568744.6 692747.2 581169.8 623296 668516.9 904667.8 665848 719873.3 936913.1 982441.2 528225.2 652275.7 728755.3 761678.5 820883.8 904729.1 444373.7 692344.9 844332.8 852568.1 644865.7 622155.3 781036.3 1023860 969000.3 607648.5 681894.2 880768.8 711416.7 638713.8 1038517 482460.1 632754 708886.2 663204.7 769670.2 601940 911221.5 764650.4 797065.2 590327.8 786141.9 744833.2 892256.1 955445.1 598520.1 877874.2 651460.4 542516.9 801582.3 561714.5 828376 805365.4 886120.8 1154379 666649.4 690542.6 877432.9 706599.1 593004.4 829476 912406.3 684151.6 514672.5 695443.1 1095579 416270.1 1063735 888770.8 1101250 697386 730148.9 742772.2 LPE 20:2 721705 628860.8 328111.7 854087.2 428971.8 322791.8 362039.1 288167.7 391150.6 495643.2 449557.6 725543.5 267191 597372 485489.6 550684.6 714017.4 421249.6 429647.3 483363.4 641996 761606.3 322477.7 360823.8 619089.3 789231.2 587657.4 596157.1 536338.5 318881 340245.3 498090.1 864144.1 559628.5 329752.2 456151.5 565111.6 783347.6 623052.7 380021.7 378406.4 413610.1 325484.2 402917.2 495213.9 713362.3 491579.3 416498.5 587883.3 366140.6 458098.6 350943.3 377091.4 519001.2 383287.1 600868.2 342992.1 364091.4 547409.5 376635.5 237744 359115.6 376977.4 464730.8 307550.2 297679.6 297152.8 764771.3 463353 327811.7 658600.4 175456.5 481075.2 481546.5 384094.1 321104.4 580988.8 746748.7 467377.6 631803.3 320909.2 515363.3 530747.3 555915.1 849766.5 398195.5 659246.8 377782.2 410961.7 318960.9 331675.9 389115.5 489732.3 720015.5 573124.2 707449.1 393359.9 484729.3 576384.3 398627.5 417300.2 651438.8 347064 289529.7 502638.5 476426.5 7619.717 480552.7 413992.5 533180.4 425014.9 611631.3 486231.5 Glycochenodeoxycholic acid_1 114288 1178645 204110.5 757502.8 276045.4 2463506 579620.2 540419 659951 423306.3 407583.8 292556.6 1784224 516019.9 66118.69 9616911 1672225 788526.2 2122125 148915 1452392 289265.7 640690.9 2666582 69066.3 889200.3 523463.1 736581.2 402593.3 334434.1 664887 1419088 1082700 770117.7 1316884 138953.1 5655085 4302028 1148435 1233871 3561433 5824469 5617840 891603.1 432954.9 1401571 567158.1 1500229 2668808 562913.1 705596.9 1141659 1283265 174583.4 2371555 183997.5 593348.5 787102.6 137278.4 1516736 181960.6 334954.2 485870.9 2847425 196834.9 298680.6 1191282 262747.9 943032.3 1332374 4876082 805854.7 1331970 1253551 230896.6 1198818 729431.7 1031145 104006.2 1033590 490377.2 629009.4 169879.3 2824972 451777.8 153790 1562518 116086.8 762951.9 1115987 1311752 7272301 6826455 143847.1 731600.2 620998.4 105301.5 1423433 552617.6 407404.3 457661.8 96544.82 596464.2 469202.2 261279.7 264878.9 303408.8 611445 268682.6 843606.2 440185.4 131062.5 310212.8 Chenodeoxycholic acid_1 204126.7 75460.88 87284.48 510848.9 59480.29 180213 177228.1 136303.1 98644.13 183158.5 168490.9 331371.7 145019.4 93377.91 85661.97 184208.8 116087.8 503601 170691.4 89877.79 96772.3 122185.9 145973.8 182770 70339.45 364384.5 121988.2 241813.6 63001.09 119174.6 31940.68 314605.1 75498.47 228675.1 232966.1 261222.8 50731.87 110449.4 77187.34 189077.9 220082.2 153269.5 72826.66 34970.44 204810.7 237931.3 45099.11 58635.22 79422.58 220447.5 141460.1 136897.8 483037.3 212420.8 162847.9 83227.66 93184.7 155942.5 225628.7 274945.7 135016.7 50880.59 104324.7 122050.5 458871.6 102365.6 123491.1 89778.34 120655.8 30177.17 166856.5 153426.7 72362.61 44326.03 360838.2 428125.4 51358.73 229878.8 131723.8 193812.9 201402.4 174982.7 278878.8 64126.05 158779.3 201985.3 134772.5 211598.8 327869.1 197173 105044.5 207850.4 157447 559803.2 79343.36 163309.6 97436.26 270611.1 85582.84 311905.3 240202.6 344354.6 363947 159229.6 176716.4 424111 62244.14 212418.2 277841.5 202358.3 84649.04 115197.5 197991.6 Tetrahydroaldosterone-3-glucuronide_1 37968.24 82554.4 27498.6 147760.5 378810.2 711045.4 343234.4 108199.3 35100.65 438170.4 39972.65 43869.78 66397.42 280501.6 90483.11 7184.522 141370.1 37761.03 32224.5 44773.34 960039.4 54855.98 16792.81 63289.68 132056.2 18098.68 46716.8 54528.54 285900.7 628307.2 85665.14 612327.3 83085.43 37951.11 73323.2 24503.06 18163.85 665057.2 565755.2 289473.4 233074.8 22858.92 57334.83 260069.6 41421.12 27079.39 42703.27 20125.94 938357.9 47719.2 54340.03 733235.7 38814.07 28081.76 7881.586 31569.4 217152.1 13524.52 27144.89 47662.62 73963.38 266293.6 52172.1 580750.3 11760.13 29104.5 10185.17 53422.37 191391.2 51161.63 7848.671 34352.62 44277.68 46214.35 42408.7 49199.87 146532.4 62242.16 11584.78 897513.5 56191.58 61385.59 59987.38 644210.7 26230.77 39039.25 100630 24205.81 29560.34 97817.12 959362.7 42757.03 47482.36 30999.76 415027.1 169293.5 62983.02 42341.49 314017.6 48236.86 56739.51 65288.5 64893.76 38110.68 11493.07 32244.41 2418.672 54511.96 16020.02 36490.59 852854.4 119154.6 67969.58 cis-Pinonic acid 13202.26 11178.92 10398.84 13332.49 13818.91 15132.19 11985.09 15885.45 10113.74 27092.32 12849.28 14581.13 15698.37 11959.84 14240.67 13412.19 14339.98 13298.96 9780.756 13188.93 12081.12 16054.69 12959.85 16014.57 14037.08 16138.74 12492.33 14770.13 13022.6 14100.93 18368.7 12582.6 16001.52 12947.74 12474.99 14717.89 14163.45 11587.77 13022.56 12193.52 10714.68 10766.62 11011.92 9773.899 10507.69 11614.21 17064.28 8865.389 10952.67 11031.5 9894.099 11540.02 9812.512 9958.246 12076.34 11549.17 11824.4 10225.42 14337.34 9908.136 11741.35 10783.77 10871.81 11963.13 12437.45 12524.42 12443.03 15477.17 12905.13 16169.07 12591.73 11462.84 19040.51 19139.75 11240.17 11886.18 12048.29 13333 11669.18 11601.24 11936.82 9734.873 11234.01 12292.9 14384.3 10624.92 10749.47 9937.375 12146.04 10724.71 13443.77 11370.2 11597.08 18495.77 11607.89 12081.92 10228.61 10708.64 16468.24 10267.85 13394.63 14498.44 11162.47 11033.84 9846.613 10269.25 128405.6 13072.43 10141.8 10991.83 13414.32 11724.64 10561.47 3-Indolepropionic acid 462386.9 97047.3 50762.6 132775.3 130200.3 831218.8 173874.4 195534.1 48286.98 242926 113473.8 73232.63 118518.6 376159.5 898627.3 30797.35 189989.9 147644.2 337838.8 81953.26 301826.4 188709.1 116526 104116.2 663126.9 84064.03 77959.67 241447.4 237937.4 532945.6 72933.99 312220 295466.9 211207.9 113605.5 137596.1 44633.45 10943.75 65069.33 109.4224 2318.562 113395 69088.89 75174.91 121345 53190.59 65417.01 126189.1 13626.64 247017.5 204876.7 435669.9 58038.07 32218.32 49008.23 213350.5 127087.6 105249.2 130909.5 54535.86 25000.98 59313.83 53044.26 33920.33 200634.7 94363.01 39641.45 179694.4 270760.7 89763.6 30621.88 38934.37 89269.89 195387.1 89947.99 23740.58 606634.9 198826.6 126385.2 22121.03 82213.99 135274.1 168181.1 4862.623 346866 132014.6 279860.3 44556.21 143381.8 272043.2 457053.2 135019 74827.51 257581.3 253252.4 114230.4 122558.9 97295.62 112919.8 162667.2 120545.9 562590.8 123792.1 230101.2 102393.2 75704.39 14790.02 117134.4 121400.7 101869.3 668311.9 263171.1 398240.3 Azelaic acid 18589.83 16980.34 14389.7 16892.95 15594.13 13130.9 14616.14 14314.12 15435.35 16095.47 13529.32 17387.12 14385.62 16049.57 16039.61 15919.8 16283.43 13243.4 12588.54 16191.03 13509.4 21138.62 18102.57 13907.09 16890.63 14863.39 14561.54 14485.83 13621.57 14121.03 17527.92 15663.97 17024.98 13010.72 12277.01 15596.64 15836.24 14954.87 14177.13 13346.19 14035.85 13517.71 11974.85 12605.4 12366.55 14146.55 14743.23 13683.67 14164.88 14687.92 12863.56 11387.82 11887.17 14355.13 13901.07 14520.37 12587.5 14048.38 15528.48 12506.89 15345.96 13468.25 12421.53 15178.79 15568.66 14475.87 15601.66 19105.52 14452.03 15216.81 15586.01 13212.73 14172.35 16002.31 13472.53 12713.32 13592.73 14530.1 14218.09 14940.09 12426.47 13851.39 12359.28 13331.23 17189.99 13603.07 13911.87 13360.22 13465.88 13017.89 12333.15 13937.36 13173.92 22203.47 13970.46 14697.61 12795.83 13112.11 15316.49 12436.19 15182.91 13486.51 12725.94 12543.97 11571.16 13948.08 91206.02 14017.37 14535.56 11443.9 10940.6 13908.8 11964.39 Chlorophene 12529.38 10329.35 10852.62 10002.54 7887.503 7341.103 8202.08 6978.48 8555.533 8403.95 7683.337 10097.73 7443.182 8135.59 9786.658 9123.928 9112.764 9122.759 8654.559 7402.441 7467.922 11644.7 9870.949 7149.798 9106.27 9133.218 8247.478 9527.731 9139.106 7336.115 9091.053 8523.817 8806.106 8125.547 7062.46 8323.322 9426.525 8919.396 7825.299 7214.968 7894.82 7289.635 6643.161 6907.745 7617.02 6990.827 7278.592 7745.821 14240.53 7207.657 7345.799 5754.579 6567.108 7711.787 7765.497 8845.375 7210.9 7319.891 9552.019 7023.239 9516.397 8389.001 7392.54 17186.08 18637.95 14412.31 15951.42 19712.43 15111.44 14323.25 13701.26 13716.37 12611.15 14268.49 14071.83 12226.72 13036.06 13682.73 15418.48 16506.55 12857.14 14188.89 13083.64 16016.06 17973.33 13460.92 14804.52 14168.92 13388.97 13527.65 11267.84 13673.94 15144.75 13870.41 11485.25 14172.74 12921.63 12273.56 17989.98 14281.03 16627.3 17088.38 14174.97 16426.15 16403.34 12478.8 1338.998 13569.64 13318.76 11708.63 13163.41 13597.3 11918.39 11beta-Hydroxyandrosterone-3-glucuronide 14819.53 36476.96 63311.5 52678.41 32878.3 47724.42 24746.28 11935.19 26880.24 3112.672 11084.82 27076.77 19799.56 39693.62 22997.33 10214.61 44901.07 33826.19 21495.25 25753.39 15932.7 27012.83 36859.38 11585.86 14199.67 28804.73 28057.32 22486.57 26880.85 40039.64 85905.18 46629.13 24082.61 12692.91 12791.79 22295.13 36239.61 11498.05 15150.11 37332.83 36826.27 5719.453 13919.94 12293.76 26925.6 41161.19 52213.31 22271.89 19689.01 13335.4 88721.99 41505.79 10977.01 12019.33 40713.73 17993.19 34471.52 11186.25 37873.57 5676.186 22685.78 16323.04 20479.99 13448.41 44209.3 36878.1 25719.29 21474.13 34590 27736.43 783.3779 32208.69 59246.17 95276.47 11504.43 8682.575 37601.76 47015.7 16322.71 14860.12 52237.44 21854.41 22127.23 8181.102 20032.08 22142.29 22306.35 35609.84 19530.25 26406.56 61527.5 2763.466 14955.91 32937.85 46971.97 11199.14 18742.78 28453.02 17158.98 14398.79 22946.94 30955.05 52456.31 6527.727 38170.34 36987.01 2949.121 16219.23 6106.021 47884.08 60229.71 41353.97 44562.57 Undecanedioic acid 50730.16 47450.78 40477.78 82845.99 67917.65 65946.36 85621.35 95442.93 144413.4 82196.91 120866.9 159492.4 120995.7 122935 53244.03 67696.69 72657.36 44423.14 33149.03 122072.9 66136.68 107175.2 91772.4 115584.2 80224.92 56887.8 52782.75 68663.09 32682.83 102895 78016.49 95301.51 77884.06 46021.61 65006.54 98427.8 90139.34 60378.77 62405.15 69862.63 60933.51 74402.42 41385.81 61117.44 47803.72 60335.56 84629.07 51441.77 44794.73 59583.73 84223.48 58261 47252.89 48462.61 67607.55 56472.77 50738.96 71040.43 63032.8 52999.09 61952.55 53584.57 44956.65 77113.4 53541.26 77697.76 52372.11 56409.56 49863.72 810039.2 154837.6 65434.86 56322.59 51711.06 56157.1 53134.2 55550.24 52492.95 51470.15 67017.52 61298.31 115943.3 44562.18 53559.33 57437.74 58595.02 60285.55 108556.5 168836.9 46085.98 85860.69 81773.45 42109.59 46973.35 39085.66 32136.79 30137.62 46525.86 40758.3 54263.9 51262.31 39030.72 33803.73 38577.2 34791.98 36442.02 73160.17 58766.47 41261.62 49314.71 40472.71 58715.02 56608.54 Dihydroxyvitamin D3 280025.4 390430.3 198862.6 204658.1 237148.7 286158.2 272331.9 253661.3 193031.5 218128.1 278902.3 186279.4 314057.6 197163.6 242331.5 272499.4 265715.7 276583.4 228400 204129.1 277951.3 290050.8 282998.2 273040 223898.7 309703 232222.4 285652.3 228432.9 249029 242208.3 233222.7 217642.5 206629.5 238396.7 208622.7 181352.9 177789.4 166791.8 282344.3 281361 136365.7 232672 303381.1 194300.4 195845.5 181455.3 207697.7 198123.8 142903.4 221779.7 235045.1 212783.1 197766.2 180720.2 206942.8 130492.7 146274.8 209043.5 253001.5 210608.3 268993.5 139628.2 132621.6 187724.2 142579.5 230465.1 220276.1 151488.1 188901.4 167215.4 159283.9 172156.2 181305.2 191850.5 268197.2 218253.6 160850.2 221186.7 141130.7 181554.2 202516.1 191330.5 158565.1 297668.7 159570.5 290943.8 141196.7 209032.3 169788 214941.7 177022.8 237351.8 306475.5 244212.4 226598.9 252955.8 245611.5 252214.7 262683 331564.6 350136.4 317677.6 223607 249436 402124.7 84525.49 282831.1 373132.1 203188.3 355471.4 214571.9 326130.9 Palmitic acid 48176216 37794793 42128312 40654682 54716518 43200420 71199679 74606186 68165654 83485297 55282358 53340697 35443234 56831554 46613426 60284284 59930062 41886902 38037148 45341491 36197453 60360739 53774746 32877157 42658308 49632477 45960438 42216804 40802074 46373691 45631319 42260757 39505504 141588058 118155391 141383003 178658589 183606652 137083017 188479650 132207577 130918681 106953020 111774943 146962485 140126864 155218039 170312441 169720529 138850491 117420126 120592164 117378994 152312793 174502567 174074652 117991125 122980799 145345727 123766608 165905037 121354691 139798577 139834033 122812676 107080351 107437089 119731248 95517574 120628738 179606379 97828774 94176582 101643382 90013852 87553621 85057728 85806731 96119526 97799136 90442351 121851247 87052121 95948911 128138695 83881585 108278300 122927160 97287852 87733128 86753357 89463071 42129273 51192956 51805713 50051854 46383646 59179064 43597192 37853319 44858566 37730041 33788969 42946415 32354330 58264753 115532296 55936984 56338526 60007404 33926795 49957326 38561756 Leucine 345612.8 248053 332161.9 239501.8 266658.5 266735.8 357997.1 280314.6 328134.7 288698 247370 334097.2 320126.8 244971.9 277139.9 257961.1 279701.2 325940 318422.9 372213.2 233608 346022 423223.8 291835.2 270987.6 346555.4 303908.4 337631.2 387648.9 187211.1 346574.5 211993.1 302858.1 290410.7 273079.2 325692.1 259876.9 255834.3 295999.7 260937.8 271200.9 311168.2 286021.8 277761.9 281810.9 235380.1 305376.7 210373 238612.8 252595.7 310530.3 199126.6 291904.7 204703.6 247319.8 309099.9 363927.2 328513.7 344668.3 268973.2 289404.7 311882.6 361622.4 221139 360282.8 349034.6 391009.4 279947.6 355060.9 331303.8 299993.8 281066.4 343406.1 312574.4 264593.7 321419.4 262661.7 229550.3 277727.2 261170.2 281529.8 242190.7 335029.9 306423.9 276985.3 301738.5 264602.8 385142.9 292949.8 289934.7 251663.2 324923.2 409632.5 491169 169503.2 265632.7 211137.9 214550.1 474389.5 268136.2 304037.7 278645.9 373175.5 385210.4 316105.6 178374.7 485490.8 285170.3 215412.7 277660.8 251188.5 391647.8 271577.7 Tyrosine 43231.13 42407.41 39987.47 32191.4 29624.01 30254.82 46236.53 33653.85 41029.19 54319.89 34048.64 32464.2 40460.69 42212.53 30253.36 38385.42 56343.14 46827.1 38838.64 43342.53 43317.55 54039.7 61406.02 28185.79 28120.81 37348.17 35087.32 57366.87 38908.21 30929.07 73858.89 36380.68 30037.39 35666.25 35492.09 48498.24 47556.72 53009.1 55486.87 42066.02 38866.39 36610.73 36531.25 33191.13 34002.64 42469.89 38232.23 22208.55 37821.47 38520.68 30847.41 32022.7 54448.31 39466.05 41456.55 33388.06 30913.37 31063.07 36693.44 44884.98 41498.62 42545.58 44184.57 49301.24 58029.91 40266.71 56289.87 47989.64 43605.63 54313.14 60181.83 38330.01 50125.4 56033.37 63147.56 57525.23 28040.27 28769.22 27992.75 44903.56 33880.62 46685.84 40939.21 51977.33 36890.91 37386.26 52981.26 38288.28 49694.71 45790.64 32734.19 37193.69 60224.55 77015.51 17180.08 29537.18 26920.81 29760.59 41802.89 67152.7 44954.99 32531.05 50699.65 64041.9 39786.23 31898.76 19878.53 42655.31 35651.92 37151.55 42791.21 41472.79 43503.12 4-Hydroxybutyric acid 492449.2 671854.4 1081598 577858.5 1448069 1422205 1114838 793361.3 997208.3 599217.2 867511.4 1624682 616718.6 368928.7 659661.8 668972.2 826575.5 689322.3 646187 795015.7 478116.6 919068.7 849111.6 638590.4 412765.2 1030804 372255.7 651757.4 1126561 589047.4 558058.7 407474.6 438844.7 973454.6 873672.8 748850.4 668345.9 681532.7 877115.3 930157.1 1200089 875894 522467.5 1025836 964113.7 388789 826439.6 1097615 906029.6 645878.2 958756.2 630041.5 527680.9 573719.1 473270.4 364145.6 1294469 531793.1 769660.9 272440.7 691609.6 1024195 1841909 604115.1 765958.2 1562667 786951.3 512881.4 653824.2 916745.4 563964.2 989135.6 812632.6 761208.6 630973.2 557276.5 1372251 658314.4 746007 509461.9 784343.2 900759.3 718316.8 644301.1 501626.7 478442.2 664211.2 1131052 768052.8 548908.3 903409.8 832885.7 1291740 543058.9 441826.3 423400.7 403444.3 833126.9 2877806 486601.8 583201.8 428642.5 963279.7 1289906 431729.9 311181 683286.6 418536.3 288533.8 759697.6 678654.2 1138783 1001234 Xanthine 59209.11 53027.78 55248.57 37356.15 45098.16 45449.91 59581.67 70016.09 51680.43 57249.14 63036.14 48371.83 70489.68 53905.94 52020.69 54095.39 46742.63 56263.12 58990.41 74638.79 41847.53 64416.4 91222.4 66109.07 53514.68 51906.26 41037.24 46836.98 54336.59 56167.21 122423.5 68622.92 53043.84 45930.18 67758.75 59539.7 27501.84 33105.87 23070.88 60246.54 62141.27 72543.15 91123.09 35866.33 51612 29058.87 49936.71 31611.07 31910.99 90736.45 28968.11 42582.17 51918.48 45437.82 50955.68 43901.56 41183.21 55707.77 84065.42 52481.31 73316.78 57584.86 36804.35 18843.31 55034.78 46674.25 55554.35 48910.32 61624.59 45487.01 65985.62 73245.97 45719.51 59587.94 70169.49 61968.97 45865.26 28042.56 31549.37 31191.11 66344.14 83748.37 86504.57 48681.43 53734.63 49354.18 49746.57 45675.74 48395.88 76940.11 49417.03 3970947 3379319 40443.79 74733.3 39283.88 46303.48 2600677 44965.84 57506.46 78471.46 34788.41 65882.81 67783.45 45848.85 39433.67 27106.2 56448.56 34747.62 36335.47 43603.18 41604.09 44226.12 Catechol sulfate 372565 194664.2 54717.39 852890.7 91575.7 392081.8 80738.65 73113.69 60694.25 202954.5 216125.8 194178 125162.6 451311.3 108877.6 82248.52 473214.5 158898.3 291208.5 120021.8 465005.2 444642.5 132186.7 253999.4 186275.5 661097.5 271711.2 251337.5 637788.3 388305.3 314749 682923.4 343152.8 186449 94984.58 514097.4 165654.9 87908.73 248095.9 148261.9 225189 129623.7 180564.7 246046.4 151409.6 138191 201279 198617.7 118008.4 315508.8 296813.8 286098.2 163273.9 50015.41 158243.2 195409.8 311577.8 340249.9 157484.5 404132.1 38789.65 161913.8 148289.3 227352.8 264995.7 129091.7 84017.94 835157.1 310110.1 233141.9 106250.4 143326 385118.6 526459.5 109744.8 171947.4 445002.4 1680763 94725.16 329151 217063.1 118945.8 326622.4 223594.6 419593.7 446994.7 290310.2 45827.26 185152.6 456780.7 348588.4 140136.1 181772.1 611104.2 269766.6 246257.3 417540.3 134889.8 169451.7 174474 186960.7 581507.7 496927.9 101283 326544.9 666245.2 39439.47 860785.1 146683.4 87220.33 452603.9 173103.8 529643.9 Methyl acetate 22901.13 18474.12 18543.56 19398.15 20530.73 16172.36 17629.39 15944.14 16647.02 19638.38 15900.95 20274.81 16615.02 17946.13 19610.45 20150.79 21461.67 17395.49 16461.97 17317.7 17276.55 24525.84 22887.46 13987.75 19497.17 19250.12 17331.2 16785.69 17275.92 15822.17 19611.82 17600.45 17254.11 15659.48 13623.21 17278.18 19310.3 18009.21 16241.62 15568.79 16896.07 16936.1 13969.28 14878.4 15638 17064.15 17867.18 17610.54 18249.79 17868.4 14971.89 13537.72 14046.87 17315.06 17367.54 17447.23 15279.8 16037.11 16471.74 14705.55 19659.68 15264.63 15181.98 18461.68 19534.17 16169.85 18330.97 23161.38 16884.92 16372.23 17733.31 16521.99 16643.92 18135.63 16584.42 14860.19 15276.58 17328.6 16844.09 17725.97 14833.19 16256.58 17155.45 16900.05 21962.29 16137.7 17480.62 15595.46 15197.1 15890.37 14431.43 15733.8 16243.46 31254.34 15600.58 17803.84 15075.15 14921.83 20507.77 15284.84 22287.23 15155.45 16224.24 17154.42 15655.14 17137.61 93604.41 17390.92 15805.51 15126.11 13625.17 14614.67 13682.74 N-Acetyl-D-Valine 13332.06 12195.48 15405.22 14073.02 13156.81 13981.37 17188.36 14305.37 12714.88 14083.9 9374.964 16068.36 11849.76 13663.09 13725.39 10935.43 17455.13 18253.67 12239.17 14308.18 11296.65 19597.75 20626.25 12760.75 11863.62 16650.72 12889.85 17722.98 14081.92 12594 23872.6 16479.46 15059.85 14219.17 12500.18 15190.7 11438.07 11309.02 21750.66 14144.16 14659.89 14398.71 10831.08 14439.12 13789.66 11021.84 17483.91 9877.802 8808.409 14399.44 13496.33 10077.4 14863.35 10062.07 11887.06 10782.7 14744.52 14605.48 15690.66 14699.25 19168.28 16192.65 14032.92 11123.81 19286.64 15805.79 20423.76 19336.37 16676.19 16712.2 15732.42 10865.51 15016.85 20529.82 15594.65 19182.74 12514.94 12841.45 11493.8 12944.45 11477.51 15075.77 14995.21 12343.07 14530.22 14587.07 13750.8 19863.39 16671.93 12096.14 13688.01 12476.75 15615.82 13918.37 9094.696 11898.51 7835.821 10193.83 18953.55 14295.27 21939.21 12056.28 15305.53 12086.8 11765.78 11960.92 7355.706 11495.74 11082.13 11635.77 12111.97 13166.42 11532.56 3-Methyl-2-oxovaleric acid 2635699 3459922 3254106 2648623 2213125 3801081 3097561 3016631 2658032 2746396 2337205 3625806 2830860 2410150 3132332 2290456 2689820 3001697 3403282 3017383 2396858 3409723 4101409 3079939 2907335 5115086 2929053 2800667 4677625 3646606 2582337 2649150 3018093 2759766 2748917 2619257 1797337 2006387 2959066 2181686 2359498 2402056 3723823 3007831 2292472 1728292 1974834 1584069 2000667 2843035 3004595 2673924 2556548 1556413 2167239 2173524 3931581 2747388 1131735 2619133 2173832 2984599 4514716 2896479 3348915 4134394 4376417 2578982 4132957 2473581 3001952 2295044 2863134 3127646 1905435 3477891 3897262 2526085 2667374 2616369 3256060 2086891 3327471 2795678 2972580 3272452 2791643 3111859 2637766 2408496 2790439 3874142 3756676 2475986 1669455 2871307 2370019 3544196 5871350 1690921 2917900 2909469 3911279 1986514 2625021 1919163 1318368 2808407 2360593 4131293 3514147 2899039 2814458 Pregabalin 21050.61 14740.41 4448.009 9173.905 3044.654 8413.254 7909.319 7334.193 8616.551 5241.462 10957.34 10664.86 6220.717 12954.4 19388.91 10739.89 7761.42 15539.83 10630.24 14224.09 18635.77 13348.45 4237.214 8014.292 11080.13 16599.27 11036.32 15642.85 7749.185 11510.66 9548.102 13605.87 22287.9 13032.41 7582.689 8690.383 15150.19 7462.194 5532.025 11610.37 6943.786 11298.17 3687.284 10474.02 9141.104 13605.92 14304.98 7097.053 8218.684 3452.765 18700.41 9527.396 15364.93 7845.083 10130.61 9336.402 9974.869 9634.427 17229.81 15454.12 6033.969 9328.426 8420.89 7136.896 2285.111 8366.131 4337.061 17257.48 8994.375 9285.462 9925.562 2924.444 17757.27 21838.79 14858.47 13767.94 29451.23 10798.37 11002.11 21172.5 17513.09 11708.59 18687.72 7118.06 18602.17 26908.14 7275.121 4866.602 15594.25 4666.736 10528.58 16699.69 33251.78 15081.03 2444.706 10088.87 15948.91 12956.94 11908.48 15362.91 7914.68 12816.56 13211.02 14867.88 15253.88 5177.259 3975.085 6801.381 13697.66 5279.165 13615.29 11244.67 15778.62 Phenol 11823.46 17035.05 14894.76 23539.84 55905.47 13500.38 13239.99 9530.103 13790.39 10287.37 9927.688 25110.23 9628.518 16325.89 9923.156 23207.36 19099.82 8813.454 8763.813 12518.04 34394.01 13600.69 11493.21 8824.398 10491.17 12787.35 9534.781 13620.49 9869.531 21511.24 14796.41 10507.1 9871.949 12989.64 8379.311 14187.21 13601.35 21364.17 192550 11414.34 9996.071 14122.01 7962.601 9224.208 19901.86 22495.69 21959.68 11373.97 12875.47 11130.33 21943.77 22331.77 9646.539 15751.64 20727.5 10379.06 10180.48 8907.584 10345.32 9432.294 11076.96 9627.863 8991.189 9653.128 10734.1 13087.21 11125.98 14691.92 12316.99 14467.72 26742.53 11124.89 13456.19 15203.72 10289.42 9356.135 9161.003 23446.36 10332.8 55262.37 32270.35 38771.04 9795.202 12428.3 12777.6 24081.53 15524.33 13650.25 12840.85 10450.09 9397.334 9852.19 9978.628 8777.338 8176.927 8189.463 23642.95 6881.878 11805.16 14125.87 9870.342 8666.493 10513.57 13166.12 8713.062 7120.137 12994.57 7532.961 6897.49 6410.607 12371.51 9516.594 10704.64 Suberic acid 56058.55 49317.1 45765.42 41169.25 49150.34 52751.64 53301.83 41748.61 48842.63 45726.92 47353.89 47404.56 48063.08 43838.51 40673.8 39966.62 47766.98 35977.68 32653.44 39274.03 34296.83 51394.21 52147.74 45366.25 43287.29 38038.89 39930.55 43002.74 33225.84 42382.92 67584.81 50232.12 42510.23 37189.62 33496.86 42927.01 46575.7 37002.78 38475.24 38968.3 39217.19 42393.92 35658.92 39604.88 36331.36 38166.17 45242.19 36861.86 35862.54 37734.15 41648.92 42209.94 42216.57 37450.82 40796.45 39863.3 36723.65 39734.68 45794.01 36296.87 44456.69 39420.21 39983.86 37341.64 38674.82 40101.42 36097.33 45826.35 38962.93 228059.9 52173.36 39558.87 40724.6 42904.82 34224.91 35681.8 35423.95 35383.44 35126.01 37964.72 40124.32 42334.1 34370.63 37618.7 41975.37 35127.02 39401.56 36271.31 41489.54 32360.23 41659.63 41722.9 39404.03 48388.21 31667.29 27596.58 27584.26 29048.58 39993.6 31918.61 37726.21 37190.67 32625.6 37823.89 29602.6 28119.48 34468.89 31867.53 29700.77 36255.08 33975.37 41516.28 30036.97 Glu-Asn 138124 125386.2 120718.9 129337.4 144740.8 110402.5 128738.7 116487.4 144843 135921.6 134501.7 149620.9 116043.1 118345.1 113987.6 121591.1 116317.6 98063.34 97730.69 111806.2 106528.4 143637.7 138894.2 92095.52 125893.9 110821.3 92524.1 100749.7 101773.3 98028.15 112389.1 108303.7 117829.1 70554.13 67699.75 80755.68 80218.54 61820.75 68510.81 68023.4 66041.15 69750.39 69262.56 66802.03 57626.27 64611.87 82315.16 62754.24 57642.79 70313.71 62134.61 63606.98 58533.28 57846.65 89687.56 56545.41 63868.92 69796.92 28251.61 75024.14 67851.16 67923.72 73174.7 71664.16 102819.1 90905.38 105919.5 122105 92940.33 83411.9 97960.09 94317.59 92682.03 97475.49 89632.94 88475.36 82266.37 96936.83 85063.89 81624 78929.99 90781.28 93481.28 82721.65 113697.3 59877.42 75963.42 83821.98 82643.88 77768.69 68714.91 87029.9 72413.97 60846.18 44355.92 45612.15 43596.29 44559.29 79938.13 64361.92 78503.18 64820.57 45980.32 66766.66 50562.82 48509.16 29707.88 56462.8 51116.58 48071.07 55388.08 63540.07 46614.63 Hydrocinnamic acid 129092.9 70509.59 28440.15 79147.57 12434.78 64119.48 35409.25 22701.22 32583.15 62909.12 10367.26 92291.47 23039.29 88541.93 48272.54 42957.88 66323.43 26247.52 49160.89 19447.29 130636.7 37941.44 51667.93 13314.62 90194.55 230681.7 61344.82 68366.41 254435 91469.46 49704.76 124433.8 85901.1 66166.87 21141.68 63076.97 42852.91 3677.456 15643.7 3356.497 11204.47 75359.27 10306.85 30182.52 37847.27 48152.98 113588 62824.46 3401.888 61074.59 39006.04 59584.44 32841.99 8103.304 61036.78 55752.29 103972.1 25825.01 61777.09 31274.08 6584.214 27897.33 32502.99 4417.721 38112.88 20973.61 17885.31 198352.4 71593.81 74400.19 14141.25 24067.31 203991.3 155260.7 26833.38 11656.67 218967.1 363976.2 33156.19 2962.81 27340.39 14717.38 62341.28 2343.709 136733.7 57983.28 74066.18 23074.22 63238.27 74042.75 94530.89 4571.032 3366.3 113822.9 32015.92 52330.7 47566.63 3951.457 43495.59 18535.51 38817.62 92889.68 78371.68 45694.58 93326.26 36097.13 15522.78 65408.68 23405.32 59688.72 133182.1 32298.28 107740.4 3-(2,5-Dimethoxyphenyl)propanoic acid 20381.68 18625.22 14432.15 15491.33 18813.51 18667.45 17767.59 14452.37 18473 15476.84 17126.98 18218.26 11140.16 20734.18 19056.54 16475 19075.64 12894.63 14538.38 16658.4 12661.19 19909.71 16479.62 12070.49 18685.45 16150.59 16242.76 17032.49 13002.64 17413.41 24822.14 22172.58 19556.08 14726.83 13000.21 16645.13 16565.02 15832.34 15432.65 12864.45 13719.08 14629.64 11988.44 18233.28 12837.17 16294.17 23859.9 13797.56 13585.94 14125.11 17704.44 16259.72 15537.47 14796.98 16840.18 18038.11 14282.9 24338.55 19428.03 15368.03 18773.63 16102.49 12120.12 15714.5 15525.01 16764.73 14413.7 18136.18 18582.17 72555.4 21879.39 16961.14 19458.62 23945.26 13064.2 12627.65 17916.99 17295.26 16556.16 15503.46 18286.06 18422.55 13542.38 18049.35 22024.08 12716.96 20659.18 15966.08 19848.12 12237.89 15516.56 21826.16 21655.29 24991.97 15127.62 13405.42 11749.19 15679.6 16907.37 13469.96 17826.81 21683.21 13847.45 14407.36 16329.68 14798.09 30064.1 13549.67 13391.92 14466.03 37105.55 19131.01 12861.48 C10:0,DC FA (Sebacic acid)(1) 11632.89 14898.78 16163.9 13192.4 21381.42 36403.6 11774.55 11171.16 13823.24 17382.41 12532.8 19991.36 16625.48 26527.94 12417.16 21098.57 34756.98 17193.27 9939.33 16931.05 10699.91 15333.89 12470.5 14795.87 12139.65 14144.43 13251.23 23734.81 13159.76 16055.57 14024.38 53644.62 18439.69 9880.421 8181.163 16823.36 18164.28 9095.298 12524.55 19770.74 12436.93 15658.31 7418.972 11728.26 14283.8 13851.16 9427.948 9443.964 7793.005 9468.798 14349.5 15866.47 12323.7 9764.208 17738.87 12367.6 15192.98 11540.7 16385.94 13851.41 11874.29 14695.29 15815.44 10833.1 13560.24 38821.04 11582.42 13045.31 16126 10483.17 13168.31 13118.95 11902.39 10894.65 10469.6 17271.25 13681.98 13772.2 11992.71 9585.893 17419.96 19722.59 10262.37 11004.75 11325.01 14965.49 11866.61 13058.42 15141.54 11403.45 12857.59 11489.89 10347.01 15853.84 13954.18 12922.73 11540.91 12484.17 17177.17 12537.94 11918.94 14237.91 14139.59 12819.99 9386.344 8696.399 28862.08 15005.18 15521.51 18218.87 21120.93 25358.68 9914.9 C10:1,OH FA 20041.31 16666.14 14583.61 19675.69 16801.14 18042.27 15386.87 25973.67 14783.57 15093.86 15438.74 30132.42 19554.78 18465.11 16012.26 17650.28 18833.78 15381.52 12819.66 16936.78 14456.66 25133.48 21255.62 19608.3 25014.49 19099.41 19768.78 24949.32 12443.66 15002.89 14388.24 19650.9 24170.32 18255.88 17781.36 22575.64 25070.75 22523.77 23670.08 19871.57 21185.4 20891.82 15367.03 26888.06 19384.3 22934.95 21865.84 21146.73 20352.84 27035.7 27412.43 21243.72 18652.66 19920.33 22147.62 21810.1 18606.24 28873.33 24057.46 23408.86 20494.39 21005.31 18804.98 24328.49 20366.68 23676.82 21281.41 29055.35 20274.65 61286.48 24499.54 18565.19 19511.87 22361.57 20566.68 20863.27 26968.42 23638.19 22763.42 23201.77 18378.8 20191.53 18532.36 20833.58 25272 21025.51 20451.59 21555.03 21883.44 18304.11 23588.04 19352.64 13207.64 18958.19 13882.29 15328.73 14563.86 15108.38 15457.86 14064.68 15429.36 14367.74 11411.78 13057.96 13087.51 16162.01 48457.39 18687.52 20553.69 17904.06 14538.89 12632.84 13279.79 4-Methylphenylacetic acid 36554.12 32953.66 32394.48 31121.06 34356.95 30020.94 28953.18 24578.98 27712.98 28995.53 28604.55 35013.74 26785.19 36155.37 33533.02 35822.39 40829.24 26865.61 28079.2 29917.6 29025.7 46366.17 43586.63 23604.05 35219.29 32954.33 31127.69 27216.5 29049.83 27662.63 34175.27 36937.11 32202.13 30468.69 24508.04 27922.62 34739.78 34388.03 34024.59 31941.66 31128.02 28730.04 26925.32 26594.92 29802.75 31831.92 34363.7 33018.8 34467.89 35911.09 46498.38 28829.39 35728.25 32010.62 34497.02 31338.47 31167.24 29802.51 46555.32 31043.84 35607 28612.1 29335.45 45332.27 40221.62 33836.62 36470.82 46832.67 32825.96 188506.8 41220.78 31984.8 33564.99 38795.8 34175.45 30400.51 32021.96 37419.61 34080.05 30771.68 29271.07 33896.2 36219.73 32925.44 47619.29 29675.32 37674.86 32303.86 31988 36583.65 31306.37 33777.9 33323.1 38183.03 36365.35 34191.68 30309.9 29771.55 43627.71 34748.83 37527.53 34629.97 34312.61 47485.08 31585.67 40771.47 62736.59 35278.29 36593.22 33078.75 31148.09 36548.64 32042.06 Scaposin 19044.55 22015.83 18312.14 44738.16 22406.43 47075.79 21182.27 24748.1 16848.79 25091.05 23777.92 40490.6 33622.81 18707.19 25080.38 34998.64 19325.31 56550.44 41040.97 24044.32 18552.35 24029.42 70819.37 27559.03 22374.68 22542.75 27870.57 19221.64 16844.75 35698.82 23717.17 24997.56 34909.35 20588.25 31971.48 18225.45 26985.33 12983.91 20985.9 29648.56 18498.52 27360.43 20612.29 28718.91 16801.44 23069.22 16585.93 15431.3 9257.373 12071.8 27262.08 36261.58 55260.63 11216.54 44603.08 16926.48 13548.95 31135.77 21270.78 50563.19 18201.4 22756.39 27819.52 15159.73 62118.15 16607.72 63285.23 13959.07 12658.53 11768.3 41020.11 15615.5 25678.36 24499 22494.42 60687.4 30067.54 33199.24 20128.82 15394.03 17108.43 21318.74 25852.7 22025.91 14917.81 9555.59 27587.73 18650.24 28344.12 17700.55 40347.45 23836.22 18504.75 9235.296 21449.18 9547.76 13026.26 15442.07 17359.22 28487.91 21103.64 14521.63 26249.08 46277.03 32062.24 23195.67 5017.19 12827.44 44561.92 34705.29 32529.5 18028.96 17486.14 Pseudobaptigenin 60380.74 49576.08 49949.35 49939.2 51376.67 38365.69 50455.18 39458.07 46643.79 44849.41 43683.53 47783.87 36919.63 46748.81 48515.19 51139.41 51959.53 39352.98 42248.4 44785.77 46953.16 63576.3 56867.14 36864.71 46183.5 45026.91 44826.26 46581.02 48277.98 42705.67 54079.81 48714 48817.48 46215.91 37443.89 45299.92 51258.82 51226.31 47471.02 43162.3 44254.69 41316.72 35474.16 38857.01 45082.99 47913.91 48361.98 46709.1 53020.97 49651 39553.89 38118 43016.13 52925.06 48101.43 52033.68 41874.86 45530.82 53699.47 40368.41 53823.95 42512.27 42006.08 52033.58 55289.89 46064.48 51377.18 65479.55 50863.07 49249.11 50341.74 45024.38 46091.89 47693.02 42571.89 39191.82 39917.63 44815.99 48233.15 45805.6 40856.11 45415.67 46987.75 45760.66 60657.01 43973.01 48682 42513.06 39423.08 42729.02 36480.98 41140.69 46947.54 41374.29 55270.63 61456.67 59384.55 62912.22 63702.94 48198.63 60455.05 51876.08 53221.67 56954.93 50842.78 74226.31 18354.78 83904.07 81373.93 78833.05 48371.28 53344.24 53568.32 Tetrahydrocortisol glucuronide(2)_1 255381.7 199349.8 854909.4 275601.6 243918.4 413207.5 283319.2 439245.6 788382.1 228525 357807.3 247454.3 417580.7 186402.3 452762.6 329901.8 158149.5 262913 417407.7 267417.8 142765.9 159292.5 333458.5 383512.6 478461.3 173802.6 378582.8 205848.4 378647.9 355193.6 550950.6 228032.8 348913.7 201018.3 439956.4 224183.2 225621.6 147313.4 518132.4 459725 429000.3 224206.8 544383 433383.5 835185.8 241218.7 431116.5 324672.7 154256.8 276402.6 137258.4 445478.7 250876.6 170099.7 256446.5 291646.2 334676.3 321300.3 558352 253703.3 362963.1 472542.5 151808.5 143221.1 304251.4 733381 363810.3 120274.3 260462.1 394702.6 2915.662 230521.5 431022.5 499147.8 179234.2 247676.2 370983.1 264288 291344 168724.3 350697 204572.1 251494.7 211067.9 133433.3 316328.4 108894.8 828725 189733.2 330501.5 454296.9 452393.5 331307.9 497527.5 209632.2 280891.1 290784.6 286262.3 532810.7 213451.2 411495.1 659762.1 142570.2 366966.2 299837.8 333307.6 39543.56 134455 220778.3 168490.8 448832.3 237138 95061.89 Hydroxyprogesterone 31904.23 25687.67 24492.83 35740.25 20917.74 11818.89 14760.13 13076.11 7951.711 22417.76 10943.87 33040.6 14272.49 30407.53 17403.41 24710.27 32003.69 15846.14 20023.87 13330.61 35841.15 29126.42 31491.95 12713.85 24024.91 28760.23 26417.18 20755.29 37767.19 14728.15 18690.71 32626.2 32965.27 20415.04 15669.13 19477.9 22094.89 38737.49 28834.75 15028.18 18469.35 16615.73 15909.33 10626.65 21969.53 24068.22 25232.89 13295.23 26457.89 19565.03 19121.94 7213.839 20858.59 8887.531 19280.43 31501.01 20300.34 14213.47 23023.26 20508.09 28165.13 18233.01 24326.1 22866.33 17154.24 20107.55 17145.11 24054.66 16668.98 13957.36 83.27531 11569.97 25184.54 25409.11 10864.74 18330.9 25645.57 26202.51 23363.92 20042.17 19682.6 7949.554 8910.768 19765.25 29194.47 18425.04 27748.93 13196.4 18376.44 21379.91 8677.113 21468.84 18770.96 16714.07 10469.33 23430.85 17722.41 13827.81 25997.03 12168.95 18202.46 16158.12 22101.67 8179.235 24620.42 12946.52 3245.512 12529.01 13382.17 21137.51 13698.57 21067.46 23060.13 Tetrahydrocortisol glucuronide(2)_2 22301.5 38039.57 89887.44 35672.87 34482.27 40151.42 36659.51 43137.48 97519.22 39560.01 69049.81 28132.18 57312.71 31845 39409.83 40991.95 52951.44 60590.61 36162.91 64521.67 24275.06 27018.61 61850.48 47953.09 32313.41 32651.44 32114.59 36102.39 38976.3 38532.39 82564.83 41574.3 34624.74 33706.35 51579.32 35850.04 34778.33 29728.98 58297.56 53073.05 45030.74 60205.94 55711.67 51355.41 79345.67 27575.64 67205.24 30289.61 24742.88 37074.52 42717.9 40561.26 65932.99 71569.54 48084.46 23068.2 34506.58 28919.75 45038.34 67731.48 54563.32 49351.94 36347.06 28455.12 57221.11 73864.96 67254.41 20376.33 31160.22 64636.04 18501.94 24091.74 71731.8 76638.67 76574.47 66206.81 34131.86 48470.98 33604.52 26677.58 37328.59 72190.94 59432.95 40912.67 23776.05 49851.45 26610.98 83316.3 30282.71 35212.22 42234.11 68103.4 43275.58 29897.01 46417.02 35801.12 51378.83 48928.4 30728.66 87183.62 58954.33 34230.17 88755.33 76609.4 27600.51 56356.21 13901.79 19047.68 64390.1 45447.96 40558.18 22844.21 65119.14 Thyroxine 109241.5 138060.5 123911.1 93040.32 123239.2 83882.06 75287.69 84168.54 105098.1 92213.61 88565.54 96380.65 86693.61 103651.1 96543.05 141852.3 64077.31 77037.7 140992.3 75994.77 94038.8 85529.62 103934.5 89670.52 107790.7 110677.7 100977.1 103322.4 126037 71321.05 97655.53 97392.23 101693.8 93130.54 81144.67 83808.67 99852.65 56234.3 96160.4 101258.7 105167.6 91509.76 86473.88 87825.69 98785.89 134268.5 68994.29 105751.1 85990.21 95462.58 83420.36 78568.57 59727.76 106477.5 127495.7 115892.4 101630.9 105349.2 111271.6 64633.63 104906.6 93550.23 90435.8 61755.15 82402.65 102962 81647.47 92139.39 100741.7 85346.07 119143.4 88673.85 100490 94161.24 96483.99 67319.34 89775.59 84230.42 103086.4 57435.68 77832.2 123029.4 64219.62 84533.21 87645.51 63345.45 111594.8 93388.36 95395.45 103365.5 76691.17 98415.25 102343.5 85083.86 116518.2 106195.2 66837.99 84039.96 126629.5 110822.2 109741.3 106784.4 107865.2 135789.3 95773.31 111805.4 29275.41 93133.19 72862.49 81282.87 89876.97 73920.28 131031.2 C12:1,OH FA 19273.22 15733.47 14345.24 16988.08 18211.07 15240.82 17193.56 18931.8 21323.21 16577.77 21723.26 21222.27 15892.8 21016.75 18069.58 17285.45 20746.31 14275.07 14147.99 16058.37 14811.49 20871.05 19232.22 15155.94 17651.51 16485.78 20304.28 23464.15 14090.6 27757.62 15813.19 17219.77 28058.85 39696.08 39582.5 43029.59 51927.33 48869.3 47496.95 45052.98 49571.52 41968.03 37139.38 50064.67 45070.15 46792.77 49865.2 48439.06 44056.37 48261.74 45606.28 34888.82 58049.56 57718.92 42808.3 44799.75 39594.02 47810.58 45081.84 44312.42 41956.32 47051.67 39754.18 43737.28 39212.13 35995.04 43415.41 47251.27 36411.34 174397.6 47995.71 35687.88 37657.74 40170.21 44576.3 31321.87 69465.56 40603.35 36094.44 35649.31 32731.47 44796.13 34813.04 41564.53 45413.69 34585.54 40617.25 43254.54 80395.08 36040.62 34532.73 39979.14 13422.12 17490.88 16326.11 18834.6 17084.96 18357.73 16477.3 18795.87 15236.26 13576.11 12891.96 13858.58 14072.41 21765.95 34479.18 24377.64 18908.98 20814.28 18190.53 14933.88 15429.91 3beta,16alpha-Dihydroxyandrostenone 3-sulfate_1 398021 273929.8 2840723 199840.4 1290140 599658.6 565033.2 641220.9 1492308 197894.1 674241.8 243488.3 1180021 160272.2 634691.1 475307.9 301989 719438.3 1008766 663321 231843.4 254918.2 530616.6 924480.8 741094.2 1235443 645639.1 868363.2 682314.6 347335 161560.3 248222.3 886925.6 1295381 875075.6 412612.4 258529.3 103813.2 584449.9 949271.9 1054665 1079768 1172474 1085661 1315455 296815.2 150472.1 617772.8 147245.5 203661.5 994381.9 667013.6 584921.8 384805.9 529366.9 737055.6 603966.7 658425.2 432155.8 534575.2 235129.4 1026648 417499.2 77710.91 870512.5 1935138 503757.2 288892.5 415243.1 158795.2 90989.69 325334.3 205604.8 239047.5 366440.9 636847.1 404715.6 466969.7 725018.5 113069.8 331508.9 720690.5 682289.5 131109.1 456793.9 437653 209354.6 1668712 331307.1 294494 694249.2 1712783 2038952 262143.7 1326990 440776.9 281001.9 1513940 865953.5 464162.4 254616.2 621442.1 439537.8 986897 668845.6 237032.2 115128.1 414641.3 636784.9 539348.4 817357.3 774092 544725.7 C12:1,DC FA(4) 92118.16 62458.91 64984.27 103822.2 83537.45 69131.94 54398.29 59272.46 56699.91 70505.96 70309.58 74229.33 63413.34 96653.48 75879.88 89200.45 98345.63 81343.87 58791.04 75973.49 71658.93 87757.96 84508.52 61069.76 64386.92 71446.47 53269.91 62844.9 54704.4 69509.19 66998.94 92086.48 75296.03 66702.2 61119.63 65840.91 79025.04 96008.46 85891.45 86035.22 95482.03 89331.96 65059.64 74259.53 49961.02 63132.81 67515.63 70122.49 73068.6 69315.66 47845.59 56555.62 37435.83 58735.02 57201.36 67801.53 61774.04 55146.76 71132.48 64814.15 52313.67 65892.33 70262.4 96501.32 86485.16 79402.18 86433.66 80919.32 71170.16 82073.3 55334.96 66710.4 50673.59 63554.3 64847.71 52670.36 56563.98 77730.63 49881.89 63483.45 63912.14 65122.5 73135.17 73851.1 94114.21 71860.57 53904 69218.35 61546.51 63387.8 56258 61332.31 57488.61 102327.8 66583.45 78177.82 71056.37 68509.3 80311.48 53234.8 77089.54 51013.45 66837.03 68029.69 56656.45 66950.39 352163.2 68937.43 64056.68 53524.08 86481.43 90971.58 85685.8 Glycocholic acid_1 13360.41 11782.25 14847.86 10841.47 9660.056 13116.18 11036.4 9999.317 10784.69 9413.855 11709.46 8992.231 10580.5 17489.29 8974.194 14726.36 20709.12 14446.73 12913.34 9739.655 8140.744 15662.26 14769.26 17433.78 5976.269 19939.11 20513.56 11565.52 9511.937 8040.487 7543.227 23159.78 23132.03 13766.06 9887.745 2498.222 14453.72 9100.986 19974.8 3189.59 2536.328 16453.47 14416.64 10569.76 7794.92 13593.17 7671.381 7471.565 13265.27 11337.48 18760.64 10258.75 6059.258 4320.708 21601.77 11338.05 19678.16 11962.92 11239.26 7932.678 8393.032 5119.308 11004.28 6155.958 12936.82 12134.79 20138.66 28574.13 13075.32 7028.056 17502.38 6601.514 8668.596 6444.947 7461.506 6932.321 7831.351 14770.4 8385.272 12030.21 13754.05 5009.38 10827.54 9989.075 14377.26 8723.906 17023.81 10591.25 6089.156 14168.06 20482.27 7319.861 7357.215 4614.192 9979.934 16398.8 4236.127 13085.99 16842.25 10473.31 6469.321 5432.729 9954.569 10021.5 20942.85 9250.696 3509.501 4044.001 3907.925 7657.59 12952.89 11561 11080.61 Phenylbutyric acid 55706.8 8905.733 13890.51 40209.25 26273.61 44372.77 27789.06 31712.86 18849.91 17140.75 16066.49 25556.45 33794.81 43995.09 18227.23 13071.78 10351.55 23861.66 44596.65 13651.82 16533.1 27106.26 23820.96 75233.27 17794.64 27846.6 11797.05 23896.3 13885.29 27017.77 47764.18 33007.06 23471.93 51336.5 41158.4 16566.95 20306.9 16759.43 27454.7 43194.54 23307.28 14383.67 49674.51 33323.88 21262.69 12284.58 35189.95 24551.91 35812.09 10514.85 33992.56 32114.17 12246.83 11257.36 13398.98 17409.62 10937.24 10362.61 27821.68 7042.363 14933.76 27182.79 6811.652 18502.48 13937.62 25456.38 31700.26 46096.32 16394.28 51043.35 16255.39 13190.69 91633.92 62822.41 18307.83 12872.55 66486.96 32330.86 26400.25 25924.67 54517.64 16735.66 18893.02 21843.44 41387.06 60856.01 19597.81 13609.33 40924.81 11685.32 38080.54 22818.33 18756.74 30991.1 28117.63 29154.33 64509.6 22893.27 22996.48 17466.36 23544.35 42458.74 38759.27 37323.99 22114.05 19352.83 14896.02 13062.21 7596.554 7408.855 47312.95 22988.05 39957.97 Chlorothalonil-4-hydroxy 33761.58 15552.36 24528.9 20765.55 18031.72 7565.836 13893 12474.51 23817.95 40307.45 13559.95 15598.08 9809.738 33128.98 24496.79 21607.17 14989.32 11710.88 19863.48 9433.26 21377.67 42729.7 16017.95 9827.83 20421.56 16053.01 21246.62 16169.56 11224.44 11604.36 52216.07 32816.89 23503.03 14918.82 12645.62 22441.36 21952.2 11992.71 14258.49 27950.42 27143.96 3146.883 11129.97 22741.76 17496.06 23886.91 52792.9 13856.58 11459.49 22685.62 7527.243 9099.704 11566.09 26716.56 23724.63 29349.82 8124.046 21172.67 13108.05 6221.831 11136.76 21155.17 24417.25 9619.729 12644.23 19942.94 14773.08 33494.85 8543.27 46280.11 18334.27 16455.38 42285.16 51066.34 16277.7 5681.617 7517.88 15498.2 17570 8889.325 10743.97 20888.83 7698.411 10408.4 37222.49 10130.89 14911.92 19877.79 21135.27 19278.18 7612.388 14100.42 15474.23 6426.732 14657.14 8475.927 9539.397 14325.57 9631.918 18456.87 10538.53 17019.1 16356.84 2427.258 17529.37 9566.65 397.5146 30301.52 6908.019 24017.91 7964.301 13018.65 15776.89 Perlargonic acid 28894.67 23489.06 20831.81 25113.81 21454.76 16677.24 21519.35 17025.49 21411.87 23653.14 19328.13 23132.07 18840.16 22207.55 22731.56 21583.13 27732.49 19694.31 20928.89 18832.03 21385.33 27431.07 26024.26 20582.3 25612 25836.67 20759.26 21882.03 21720.36 21480.56 25673.56 22385.88 21437 22408.61 18755.93 22077.65 26513.71 24739.36 24242.05 19527.49 21351.42 21103.04 18189.49 18507.24 21803.53 23828.96 25207.91 24049.9 25459.4 23561.69 22231.78 20965.87 21840.15 25490.94 25998.18 24917.07 22751.25 22152.76 28713.47 21357.08 27958.04 21297.73 21808.02 30284.08 31630.33 25759.57 29689.94 37193.86 26999.09 35957.61 31057.56 27037.2 26467.89 31707.36 27945.7 23655.23 24335.31 28100.02 30291.4 30655.46 24968.11 27635.96 26509.01 27467.14 35748.24 25805.77 27442.24 26746.67 25358.41 25027.62 23547.78 24650.12 23994.88 33268.5 17967.58 21615.05 19346.24 20686.66 25518.9 20414.45 25531.57 21918.82 22181.57 23808.56 22791.32 21183.83 70616.54 22700.52 20793.56 19195.98 19432.3 19240.56 16777.47 C13:0,DC FA(1) 17365.22 20570.75 21533.74 17373.79 42639.08 84653.68 31379.67 52524.11 25444.96 49579.12 44248.76 30831.91 296676.8 22468.61 16188.79 30487.02 43945.97 40366.22 14661.66 32604.24 30332.02 35017.15 20575.04 164169.8 19387.85 34756.09 21348.93 25990.99 14037.61 33776.81 167370.4 27432.29 28185.46 25703.22 48227.98 28752.54 63223.2 20840.44 15215.77 49936.9 47807.86 36380.49 44514.12 31254.55 26029.75 29735.68 65614.81 27160.04 19810.91 18552.27 27593.36 52386.44 36595.06 19844.32 25479.51 17072.97 18480.76 25804.28 25809.65 39716.91 25292.03 39725.34 37836.99 18480.1 20969.45 32843.51 25708.82 15224.1 13691.45 105135.3 27699.1 27326.79 93228.08 30652.01 30470.76 74363.65 27028.21 22121.23 31732.82 32552.48 74290.21 35245.44 22025.33 23662.14 16484.57 31170.54 16165.2 25313.9 25073.47 34493.64 68307.16 37650.23 26813.79 18775.28 21697.17 11585.09 20126.48 23320.74 23669.81 41740.45 19078.17 25577.18 19543.87 27042.24 18081 21997.14 26308.56 14137.16 23972.46 34694.46 41142.2 27496.3 19701.36 C14:2,2OH FA (Dihydro-tetradecadienoic acid) 60999.57 69303.9 55218.06 61953.88 236640.6 111763.9 112150.9 132514.7 65007.46 39521.49 169721.4 61211.55 107903.8 88833.19 65014.07 81206.91 114580.2 90515.63 81330.89 80541.5 47816.53 59994.24 92604.19 97538.62 55419.14 92452.79 68955.1 84016.89 78562.79 83646.07 61309.57 154899.1 97884.84 79361.14 143180.6 68481.85 113746.7 55358.07 47641.88 101685 67602.62 72914.81 76621.46 77225.98 64575.98 92784.6 78247.26 149897.9 50311.56 55723.98 71425.21 80439.06 86445.19 65835.14 74887.56 53868.31 61771.81 75933.16 71038.08 81696.59 49708.72 95834.08 71668.2 62585.65 70964.83 76915.06 91222 47386.69 55392.2 75088.93 65135.78 59716.92 61493.73 49851.39 65277.94 77446.81 76214.87 59481.21 73177.11 65445.08 62127.91 75073.75 77212.89 64138.86 50853.01 62326.54 65414.49 55356.85 103658.8 78778.34 76685.58 1e+05 51985.35 44688.6 85254.2 86360.93 59295.73 87730.19 120438.8 109649.1 55668.95 65525.4 62839.62 91047.43 63812.81 68448.88 26115.78 70431.47 94625.9 95623.14 63991.22 75225.51 54705.94 4-Pregnen-17.alpha., 20.beta.-diol-3-one-20-sulfate 25705.45 20623.13 67307.02 40754.48 33954.76 34487.93 44385.03 50147.62 40278.14 14330.87 43026.19 39350.46 79614.09 18524.92 71814.68 23565.51 43808.1 52656.98 44036.01 43299.95 30968.9 16494.09 16965.35 70993.4 72407.15 76910.17 67581.78 50475.72 31952.09 33701.75 31140.92 23331.19 79561.75 61866.58 65824.29 22278.4 16420.85 12757.19 21454.21 36494.15 36427.23 57764.5 85441.09 37158.82 53078.2 18590.42 27237.89 64820.01 9506.884 20875.97 51250.74 37712.13 50215.38 21369.96 19306.45 60556.51 27861.98 34782.03 48186.98 57814 25062.52 37312.47 30138.76 12269.77 20771.07 54932.48 24405.55 20043.72 24503.59 34306.45 265.476 22430.56 33582.7 36652.11 24789.37 58886.06 60543.03 50525.81 75906.27 13650.92 42144.14 37097.8 44089.58 16406.26 24968.84 47085.76 20398.49 53898.64 27729.53 29793.23 47478.43 61783.9 59592.14 33037 32260.16 31833.48 42044.71 60055.48 44596.1 25935.87 37403.8 63083.76 55005.86 78156.44 75204.87 33071.39 8075.782 27483.05 70921.33 49115.27 48743.25 48858.6 54133.59 C10:1 FA(2) 37891.64 139168.3 45555.97 63130.41 69439.06 89727.48 83143.83 95136.4 70778.06 39585.53 67755.1 54175.55 116225.2 39122.04 27642.42 56089.97 62435.94 66164.92 39353.6 50423.61 69524.26 57525.31 50850.82 90674.05 25764.63 61657.11 28465.92 44611.66 86332.05 66794.27 78700.84 56580.42 24647.8 56719.82 82986.51 40508.78 102645.9 67709.36 30108.37 115851.4 107236 45541.38 105348.3 97716.89 64649.94 47359.92 103422.2 118854.2 82881.19 46597.38 59270.45 71465.98 46211.13 81717.38 49931.58 29371.62 54826.97 22143.82 71311.18 26255.34 92595.57 87441.97 34651.6 39761 45271.03 67601.51 66166.75 36594.25 43439.74 125642.4 41071.66 73614.75 182878.6 87721.62 47487.84 56349.46 48118.92 105106.5 53018.12 36754.89 58290.31 107665.8 52698.77 71858.65 58770.69 51105.23 230262.8 49922.3 45400.48 54939.64 95593.36 59603.33 52573.48 41997.24 65938.8 53787.03 69148.52 89661.05 83373.46 40591.69 70721.61 52303.48 46758.25 76277.95 38606.5 76554.91 22047 31875.71 57043.34 37557.79 101726.8 51430.27 39349.36 C12:0,OH FA(1) 15149.92 44478.88 12456.71 19645.26 18320.47 12763.03 15738.85 14785.16 20695.3 12648.41 17296.53 14233.32 15701.02 12504.24 19472.74 14176.61 20020.24 20803.39 20103.12 15083.22 18779.91 16896.2 13372.6 12137.07 12617.35 19577.88 16084.03 20164.77 14107.92 11432.96 34846.55 11530.45 14777.03 18416.61 19103.69 14723.51 14781.06 17713.83 12761.43 15652.76 20283.3 14891.71 13487.08 21033.89 16571.09 15757.96 21145.22 22152.11 17142.35 19137.02 35091.64 12662.07 19417.17 14697.42 12885.89 15433.78 17328.99 19745.25 14447.08 23957.11 13727.53 22487.45 15069.19 16414.92 16794.17 17604.62 16557.51 19205.07 21786.78 27397.25 13917.73 16916.73 20832.68 22357.35 21782.77 19180.99 22935.96 22455.92 17264.13 24424.65 16316.4 15802.47 23545.13 18651.02 19903.83 38849.07 31425.78 17852.79 28135.86 19994.51 15737.06 24465.14 15124.69 11919.46 17365.2 14938.74 19007.02 15826.09 15739.96 16536.41 13983.14 12611.64 14526.3 13192.37 15634.43 14610.04 19092.49 14883.04 20585.6 11887.18 15341.16 16713.01 12062.59 C11:1 FA 89867.62 47173.97 51806.15 64760.71 43324.35 37057.97 42804.93 42236.47 54113.19 48363.74 43908.11 61555.05 38827.78 41761.47 44155.29 66531.41 50664.74 97153.89 52757.17 46734.01 35111.35 52843.29 46333.08 32824.38 40692.02 41857.67 43939.98 51972.71 44066.15 71439.75 66647.92 39187.05 34653.39 48365.85 39282.17 62483.84 89738.97 61099.23 45911.13 29672.35 44862.99 50513.09 30205.54 35397.34 43640.4 66973.95 60808.92 65288.65 41298.2 40157.32 40204.18 34284.28 35041.09 55104.96 45967.06 47897.32 38088.36 41991.39 50633.39 37782.78 44299.46 41249.93 33232.09 59247.14 62209.13 51754.66 59094.88 67305.33 56447.22 61194.96 58330.93 50017.38 55765.14 62271.71 56198.33 49610.81 51457.61 55343.98 57262.19 57635.62 49098.15 54227.15 54592.05 54190.33 70710.2 47313.46 53614.87 52208.66 52619.21 58673.77 44016.97 60764.67 70438.58 50355.41 63912.01 55375.93 69285.66 64252.32 73022.11 55471.13 65078.21 56930.45 57745.5 56764.56 58362.16 64567.87 18854.96 58845.74 60877.32 55203.72 52346.11 51013.17 55704.87 Glycochenodeoxycholic acid_2 15643.9 33213.38 5105.292 16108.93 32259.6 66739.58 83268.47 82532.11 12476.15 40719.39 55883.84 25601.95 134933.1 18116.47 2057.425 517412.5 22608.25 66237.93 88081.54 19751.49 166394.1 56615.86 29010.94 296885.2 3254.473 199849.1 71444.88 104437.8 25180.73 12750.67 91260.29 51462.87 48688.26 140934.7 145859.1 11780.63 432853.7 925353.2 141972.7 200683 1967021 218078.9 538463.6 194309.3 47895 129886 76237.06 65197.23 991855.8 48009.73 64827.94 43273.7 183849.3 1458.974 304834.4 9652.477 34266.79 70507.54 17207.19 91500.97 2450.385 81495.82 107091.9 603053.5 12912.37 5353.24 35196.11 40359.46 60541.25 136951.7 291502.5 60620.38 152090 151002.5 68138.69 132281 23821.69 28503.79 18782.48 363593.8 64949.67 2483.599 32167.08 473257.2 71310.3 10972.17 59834.68 9709.48 40611.01 58199.69 39385.21 1295521 601303.6 3895.357 70607.32 40536.16 6503.927 420770.4 83451.96 42045.62 3010.397 5282.915 44025.14 28745.7 19083.92 6356.806 6003.884 37622.66 10829.33 117613.2 13794.32 22211.91 42039.92 C14:0,DC FA(2) 355586.3 333911.8 96637.34 319113.6 130877.9 158432.5 143354.9 342538 59681.71 563232.1 119821.5 179109.4 404364.9 516012.3 489513 119409.8 184829.2 319237.8 388588.4 204473.3 318980.8 196575.5 175581.6 168567.9 363455.3 236654.6 250322.3 193235.5 712428.1 308224.6 201169.1 413512.4 419863.7 114439.1 90716.08 78552.98 110737.3 95322.27 111707.9 138293.5 122167.6 104885 125909.5 118001.8 81161.06 575002.5 382227 316267.7 77340.49 266307.8 145433.2 199856.2 223247.2 81703.28 329552.6 335181.1 116207.4 200093.6 167890.8 398726 155277.8 107943.8 97978.05 175569.5 73188.98 97472.35 116148.8 399763.1 559485.3 383063.1 93986.47 80267.43 377471.3 226347.5 184353.4 256436.4 463664.2 264900.7 222672.2 230711.7 232673 58323.42 147732.2 79926.32 400980.3 415811 277293 60340.63 277732.2 347576 183352.2 85902.19 90939.51 286379.2 171747.7 455084.9 191599.7 177906.8 161458.4 314556.6 189497 471728.7 323582.6 121458.4 534076.6 143361 44010.94 145724.1 193705.5 130758.7 302609.1 303411.7 410588.7 Taurocholic acid 47226.13 27317.25 9093.05 1424.17 70355.26 42672.51 28402.98 23278.26 24977.63 12457.92 10349.53 782.2359 5904.539 15083.9 23714.95 23306.56 11342.41 19079.85 7329.146 2821.127 10992.77 11087.84 44068.86 41716.59 2101.077 37351.32 74619.13 37054.18 59239.55 11371.05 13699.13 9360.631 117404.8 45911.68 19640.23 1360.678 57870.69 17703.37 241921.4 32711.35 7152.761 45431.37 25986.04 179677.7 20041.33 26206.42 12429.58 27968.96 12838.22 692.5629 24628.79 55486.84 3166.769 1513.344 62383.83 40625.88 144525.2 3410.335 4125.587 4651.222 241.3062 49836.98 24813.14 6299.124 23815.62 8470.623 104143.4 86944.5 97066.53 7383.13 30762.73 9193.932 28234.27 7510.064 6149.486 2571 6323.709 8808.573 21376.3 3706.167 31076.47 3379.991 5790.45 10321.44 34593.99 10144.42 26874.95 3134.492 21283.22 16355.76 53593.85 24910.07 28098.45 3251.252 77444.84 54659.85 736.5357 7867.529 83155.46 30686.91 446.8378 6016.695 841.9215 1982.529 53850.95 2526.739 388.5077 7714.002 2056.768 12293.1 19980.35 55594.34 11583.72 Glycocholic acid_2 31980.89 227095.1 69325.21 63775.87 82622.5 653412.9 125877.7 130574.9 340586.2 66814.15 64407.92 50559.82 116070.3 115367.9 9926.347 4061083 1067007 253942.7 452937.6 68198.89 446911 73206.63 130145.2 379595.6 2325.935 107512.7 115773.1 260337.1 202308.7 125743.1 111739.5 290147.3 206161.2 134668.8 171087.3 65682.01 2741364 3622972 659537.6 210787.2 297287.1 1785760 959069.1 699179.1 74316.4 447158.8 71511.71 258896.8 4251343 97728.87 156252.1 531079.2 171594.7 66034.3 980009.7 22470.93 191592.9 323656 34835.9 325073.4 22914.43 56759.02 60672.86 2604702 26769.54 74043.22 167027.8 74820.14 336375.8 80512.53 1420692 122923.5 145598.1 81677.46 45247.35 127946.6 216951.9 98962.39 15611.61 1348512 107092.4 471095.4 47542.32 4463130 71840.29 35368.93 302935.4 45836.37 364983.1 112862.1 532530.5 2656732 2743214 65371.53 193055.4 211836.4 18111.13 353367.7 271024.2 122154.7 27886.03 25610.52 41567.75 202761.3 32947.05 43933.84 53759.74 195688.4 82490.42 94051.35 212681 53758.5 33634.57 1-Oleoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) 13355.08 5867.834 6082.525 49404.88 5571.588 61118.76 16151.51 14238.97 5688.428 18995.89 13519.34 11907.15 16799.89 5988.384 11917.24 8973.034 10741.73 42367.4 41720.83 15323.5 8459.321 7929.299 11048.26 30207.5 19416 15455.48 31834.43 16805.4 52946.93 144355.3 49673.9 5377.502 33997.42 14195.3 19190.25 8591.829 6360.999 3926.553 67532.27 27976.33 34035.51 37533.13 24115.5 31900.86 10287.43 10778.08 29087.01 111744.7 590.2399 4668.034 30839.68 97871.33 41399.26 3058.329 15495.11 14077.88 37947.97 39574.12 18688.87 70712.29 16316.36 41445.33 39804.83 2821.056 5911.395 13692.3 6800.925 7647.759 36088.69 22562.4 1980.494 2765.392 38355.76 44233.42 14482.88 57994.6 47587.45 44859.31 41555.65 189.299 38968.08 608.3875 14001.87 2313.69 8100.824 76112.74 9179.325 9983.377 14495.44 8472.28 144017.5 31940.46 40682.57 18680.94 4699.467 52605.95 84612.83 44810.08 43094.91 14488.16 23782.97 38927.56 22176.3 12183.19 24968.59 23266.14 2896.136 10889.06 65046.41 80737.38 132872.5 74807.25 30794.49 C12:2,OH FA 71598.99 73403.93 66029.1 97384.32 127850.5 103923.5 96643.4 106906.2 88623.64 53734.71 129603.5 80534.91 109134.1 56685.03 61205.55 93073.76 91286.27 80459.26 63830.46 76771.45 86742.3 84617.08 86093.92 93464.08 57274.63 149403.7 75628.78 61180.04 135981.3 73207.81 106371.7 78470.92 59849.12 75177.66 102992.6 65420.99 160227.6 102770.4 63006.06 160531.2 151480.2 74208.5 122530.2 164760 69959.08 76718.29 116181.2 101278.6 108512.6 58015.95 91592.2 87078.23 67954.78 89125.75 70039.42 59951.84 84853.36 46596.04 73279.56 56311.06 110150.8 131571.3 83751.22 110653.6 76667.22 95165.35 147069 81764.02 101154.4 159941 98362.71 109572 243512.3 130850.5 91437.1 98860.77 89605.12 141645.3 120340.8 78547.39 119268.5 115908.5 92470.98 142626.7 100702.2 95730.37 86834.81 87751.43 82753.47 88933.15 112467.7 106511.9 83247 63418.01 117309.7 101193 100494.2 118176.6 180926.7 99338.81 116079.6 91729.64 81692.17 129323.8 80907.83 130600 26528.88 57176.2 95085.93 91083.08 146003.7 84475.9 82631.99 MG 15:0 39576.44 29917.97 28406.46 31451.01 29460.82 23305.56 33194.09 39592.89 42892.43 40395.47 37439.11 40215.18 24244.03 44188.26 26868.97 29100.97 37865.13 22296.15 22700.15 38208.91 23177.69 39576.35 35090.09 35625.1 34529.4 28331.51 41809.02 43641.83 27491.5 27833.23 28573.42 30065.56 31833.29 78636.82 67471.67 87427.78 88448.4 90762.81 78776.9 73414.32 78603.39 80986.69 68137.17 93281.61 76992.46 77370.1 79832.76 75578.63 85341.56 92503.18 75672.74 68422.69 73616.43 81621.74 87922 93617.35 76898.53 80392.78 88079.14 73030.93 97784.96 76635.67 73555.25 95626.96 85940.95 73186.21 83840.04 104069.4 77097.81 398133.5 102099.8 78684.28 69805.15 88428.55 71863.07 70832.52 64841.75 74466.63 68427.84 71894.63 65654.5 98127.52 76324.3 90895.83 106199.5 72710.03 90104.76 93476.44 89861.35 70377.62 66327.24 72925.96 27774.02 31940.39 28959 31804.16 28028.48 30823.98 33390.2 25296.49 34125.55 25891.38 25354.65 29283.7 26481.05 37652.56 78705.52 42303.09 37687.12 37629.66 23180.38 29447.83 26604.64 Ketodeoxycholic acid 43450.15 29708.27 62002.23 23358.69 20983.58 24718.49 42671.96 45976.01 39011.42 27425.17 30359.29 36405.75 65680.54 24553.56 35882.82 24999.81 18865.79 73412.24 46279.8 37704.53 53593.3 18697.14 38101.08 54455.5 37004.18 90769.18 76761.2 54721.1 29391.99 22406.44 25644.52 88414.91 36829.91 56050 67449.26 26828.41 22620.24 60044.02 43110.49 71143.44 184271.1 56200.06 48055.52 12431.16 41070.74 48009.8 23770.1 27181.13 60160.54 39128.89 45884.99 24216.67 46512 21685.8 30646.51 38469.86 46061.59 23074.78 38181.16 44140.89 41850.32 28234.81 24741.26 209197.2 55915.33 48392.98 36085.37 23474.3 35584.66 35755.9 13640.37 29429.19 27852.34 16905.85 79372.01 58813.49 16880.64 30177.84 41685.13 107754.9 37020.85 34038.37 36205.84 24983.7 29759.53 77915.8 43998.19 55757.04 29056.89 40698.83 27501.69 10274.77 18790.62 33226.97 28345.96 34544.15 29109.81 18010.55 29720.35 96851.45 44193.88 43345.47 81190.38 77682.35 63057.01 71314.29 14203.52 13729.63 42589.23 38603.46 17411.51 61700.94 84826.35 C13:1,OH FA 454444.6 202120.5 255435.9 300440.3 193364 175617.3 187135.9 198379.7 296461.2 271992.5 228500.1 307599.2 176171.4 182169.6 199060.3 351979.2 248702.5 555417.2 318777.7 235707.1 171638.5 268597.7 224423.3 134633 190134.7 203555.1 223215.2 260218.2 213871.4 415284.4 360894.9 179699.2 165484 257468.6 207145.3 372906 535806.3 336809.1 246454.4 144028.8 226215.9 283333.4 139928.6 177535.8 231810.5 412233.2 381957.5 383574.5 227385.6 213299.1 195828.6 188119.6 170880.9 315261.7 235356.9 237752.9 190914 209959.4 239380.1 197881.2 261263 254393.3 185128.5 289161.4 307482.7 256536.1 285636 351738.1 294608.3 283759.9 287876.3 237694.8 262498.5 265937.8 249483.9 243677.1 236983.4 260368 273626.1 275371.2 239963.4 240596.1 257488.1 261287.2 342752.4 260638.1 279314.8 260917 228871.2 270870.3 206403.3 273631.7 279571.3 222125 262840.5 265596.3 280761.1 229645.4 318576.2 245305.1 296400.5 271657.8 261993.9 285352.3 275544.6 294106.6 78639.59 272129.8 257074.9 243670 251135.4 263251.1 264309.6 C18:2,DC FA 903175 260757.2 211533.6 1163457 318022.4 382358.9 430761.9 553561.7 305990.4 335906.6 1631363 247104.1 836085.3 546082.3 478069.4 347901.2 625617.4 583166.6 562825.7 310824.1 564580.2 455444.7 345282.5 489957.4 443627.3 366047.4 519116.8 376321.6 399044.9 287073.8 219474.2 3760572 844652.8 345387.3 737813.9 727085 418104.3 539386.5 353909.5 707136.7 390671.1 439577.8 561863.2 622205.1 317126.3 337930.7 476672.7 324341.7 244779.3 354192.7 516353.7 257058.2 424590.9 569239.4 312098.2 619735.9 350895.6 363169.7 676211.2 525946.8 190087 641589.3 336305.9 559199.2 243063.1 347182.6 375540.2 247210.2 391592.7 217060 289292.8 502960.6 637379.5 357045.7 484913.5 596093.7 457729.8 327445.5 471965.5 354896.3 682924.1 327425.4 412246.8 945819.7 483217.1 1194823 227603 233983.6 508443.2 610432.2 981916.2 893262.2 920274.6 443034.2 330894.5 872974.3 1486310 607935.1 431865.6 537502.9 203490.3 531563.7 622478.1 311279.8 382576 307454.9 135913.6 286855.6 405807.2 409322.9 235475.2 783519.5 304223.7 5alpha-Androstane-3alpha-ol-17-one sulfate_1 2255936 3171398 4183965 9717352 1522272 6127754 6301661 8024140 3243006 4816763 6333229 8372262 11096000 2059607 10067367 8647831 4388981 6236572 11045810 6520936 4977421 2440702 1158115 11229432 9488494 4285330 9220345 8584597 6134045 5785089 2557755 2543728 8819858 4958520 8629177 7798341 7659803 2555668 1421843 1555443 1940785 10405750 13733342 1519578 4285818 7609490 1920911 13416475 2515008 3633184 6286879 5722173 5022670 4895790 8144336 10170072 5519380 8751392 3276802 6177093 3990329 1541090 5162303 2370329 682524 3402658 1685355 2356772 6048602 2757821 1583350 3786289 2640326 2684101 4705103 6771013 14640716 9460577 10619884 2760508 9396900 6327849 6381446 2928206 2130980 10694527 2613848 3599225 10316245 4234732 7100059 11732840 14192456 2396251 1263025 5475887 9683210 12511738 9004561 4552862 4236321 4245890 4130468 12885597 10827968 4160382 668779.7 9795440 7157281 5483028 6919485 7945457 4320361 Deoxycholic acid 3-glucuronide_1 37263.46 7162.554 173613.3 136976.1 38912.12 127452.7 72950.79 71813.49 106086.4 16490.15 207664.5 147914.9 96567.55 40811.73 18241.33 3229.964 34557.22 51696.04 526217.3 100809.4 161986.3 93314.76 11536.49 67263.84 32108.93 40477.37 35094.37 24716.47 26605.14 97447.7 44020.42 66468.91 37311.63 50508.18 66794.24 8475.996 4264.944 99460.98 290060 477965.9 322565.1 37668.61 90166.53 149858.7 123126.5 13385.96 298390.8 21075.49 40336.19 10117.92 80263.23 72716.35 32618.93 5928.724 7388.962 30232.81 57324.73 366898 109508.1 26119.97 25700.9 130772.2 115448.1 222100.2 13772.01 148473.4 8173.278 18354.08 25473.52 92383.64 1570.307 53276.2 107531.4 80913.57 241977.3 29161.95 13562.13 159804.3 36563.94 217052.2 127272.5 14908.16 452578.2 43727.55 36249.66 94896.75 6090.824 144481.5 7312.407 13249.15 144391.9 28365.11 16144.56 98567.68 26254.23 31700.31 55903.6 24832.22 37330.21 249499.2 24741.42 119607.1 60879.31 31559.37 21946.34 27276.97 4577.25 3723.317 41069.17 204599.4 79813.34 98451.57 68696.33 gamma-Glutamylhistidine 105992.9 30636.91 43377.46 51061.1 37618.9 50024.6 182984.3 87061.08 67541.59 34782.49 28350.38 33754.05 33628.85 32871.17 45674.24 80416.82 154643 87026.7 51847.01 35962.64 23179.8 38250.56 25297.69 31842.16 31016.59 45121.12 122264.2 149815.9 33108.41 39916.62 41105.2 23865.66 28325.65 183889.4 60331.25 52889.67 41869.22 24180.98 29915.15 23395.96 29228.97 35165.76 31145.82 65733.49 185590 29182.63 22332.4 41521.07 24351.7 25195.79 30721.54 86121.94 223433.7 40789.68 28465.71 27083.51 28014.41 28262.44 97199.1 134589.5 134349.5 75825.23 84926.12 41291.53 41381.59 31179.47 32197.76 55729.69 40134.39 37114.93 39407.68 30590.36 28978.62 27624.37 25549.69 22516.82 37203.59 36991.84 39558.34 29859.76 35748.92 25016.58 22723.02 18974.11 51661.92 26937.95 31337.49 29778.57 32562.97 27896.12 17678.73 21206.58 35578.39 27391.67 31157.83 36248.41 27668.49 22086.81 41683.69 27164.47 35437.33 29141.59 32990.02 42203.75 46529.62 27118.58 3658.571 25665.26 25607.42 31019.52 28879.26 43925.07 27414.71 C14:2 FA 89586.83 376404.7 156215.8 236198 436535.3 262000.7 386858.5 384017 270675.6 98716.75 242715 305401 311221.5 102306.9 104745.2 233224.8 278373.3 232015.8 132644.9 160551.3 274540 286957.9 226528.3 203919.8 70057.95 427302.8 135638.7 172267.9 406083.2 198922.7 212201.4 170178.4 75597.04 247774.6 226958.9 135522 555918 405464.4 116891.8 395054.7 467617.7 156295.7 311654.5 378534.7 236314 150701.5 326192.2 698116.5 773016.3 126955.8 283341.8 164489.3 168228.9 293928.8 165826.3 88301.36 170155 62259.02 303741.6 52603.92 251886.6 290972.9 182662.2 139714 116017.3 183621.2 241190.8 62763.65 134991.4 424206 120197.6 195100.5 460873.9 263619.2 139946.2 128126.5 164773.9 410844.7 227998.5 114080.8 172533.3 424196.1 112906.8 483027 165925.3 126551.5 730274.9 156331.1 123123.6 115921.6 320165.8 148155.3 163465.2 129188.3 279502.1 121182.9 193633.9 261507.4 387326.9 136110.8 152273.7 136200.4 205673.7 278583.3 121631.3 167971.3 47697.5 67566.84 113379.8 92137.07 227200.3 130465.3 107228.9 C18:2,OH FA 174506.2 244187.8 183951.4 174661.2 320764.5 166387.1 233133.8 179067.7 198554.5 183990.7 221229.9 197831.1 109579.4 178260.5 174801.1 201371.8 308231.6 212899.6 155657.2 208381.3 165764.9 305040.9 183698.2 126401.6 141561.3 254797.5 178061.6 188592 168863.2 212511.4 183957.6 246026.4 160953.5 580743.9 494920.8 487172.6 669574 651719.9 454853.2 671344.1 738736.4 639081.1 426943.1 601200.8 550942.9 445942.7 914948.9 1045632 1022804 644995.9 578972.2 498536.6 470878.7 732997.5 648743.9 464858.4 478875 519365.8 598117.8 400207.7 736496.3 653338.1 604005.7 430216.2 594523.6 471015.5 498229.7 397904.7 417577 560780 532746.1 549386.9 762810.7 503223.3 470175.4 397295.5 467918.3 414465.6 460529.5 357911.2 534045.4 619145.8 421416.2 555813.9 674998.8 311035 508220.6 495312.1 429261.3 358596.2 483016 425992.6 170936.5 161609.1 201414.1 161103.1 205519.6 247653.8 168821.7 140569.3 172391.9 167679.3 174783.6 175187.8 141754 211036.8 170218 163313.2 237879.9 216205.1 99288.88 188355.1 115007.7 LPE 20:5 13868.36 11967.64 8824.164 13524.91 11932.44 14975.45 22538.64 19199.23 14667.6 67826.1 13871.32 12203.1 36497.98 10892.56 11650.91 15947.51 30771.08 27693.81 10771.58 9979.589 38814.42 42552.88 15145.93 37487.93 19240.33 53383.39 22758.88 21306.78 26132.99 16891.68 48012.69 12726.62 15969.9 20023.78 17364.59 37291.86 28059.87 21208.43 25878.39 8993.522 9691.567 31317.23 33371.53 9558.619 17142.75 20298.47 43454.69 13540.93 26834.57 29202.69 14589.81 25632.14 15019.82 9198.309 19651.94 10787.57 25433.4 9523.506 13784.18 17737.86 8231.491 3454.163 29824.48 27256.21 9994.63 5070.845 8181.332 8745.28 13523.99 21600.06 21947 15033.84 52439.04 27623.97 17264.75 18903.31 6203.705 10431.4 12546.73 26305.77 24460.31 11690.16 13317.89 20825.08 18503.11 18975.81 14994.75 11833.71 27820.76 20649.92 18287.83 22629.82 21579.64 18801.41 40761.63 67380.85 30265.25 104659.3 10548.3 8674.16 8607.976 19394.81 15118.75 6409.35 4865.292 65823.01 5357.458 99001.72 66291.96 221163 29448.67 19589.87 37666.95 13-Oxo-ODE 18995.59 22676.88 14267.48 20460.38 27457.56 22701.67 28201.3 20262.28 17291.45 13918.48 24824.87 21043.23 19105.53 13711.86 18139.18 15777.12 20395.96 23095.9 16191.5 15221.92 17241.45 23080.65 15619.46 15126.41 10610.42 18252.63 15092.14 16112.18 13489.76 20558.54 20023.7 19689.47 18248.01 23093.18 26965.1 20832.89 34580.73 28880.33 24202.7 26823.47 28195.44 17295.85 18402.63 20072.59 22980.66 19431.9 39317.7 29578.88 33347.85 22087.81 23038.64 14590.99 22019.65 26385.69 21556.44 15670.48 13895.3 21468.39 19199.58 13026.33 21452.55 31080.75 24192.2 21272.53 28239.34 33302.63 30603 21524.02 26339.59 32374.61 28474.47 30357 52485.61 34535.26 27917.23 28228.53 33685.41 28231.71 25229.09 20369.01 34086.22 45058.24 22484.34 35001.07 33777.37 19580.6 30077.96 24118.49 24441.51 22419.42 41067.59 38239.45 27382.14 24361.66 26480.39 21105.76 33734.35 54442.18 26935.12 19319.68 24828.07 16487.94 21382.86 23817.39 13980.53 36390.53 28814.51 24261.97 34449.52 26773 13140.15 15787.37 12491.82 Chenodeoxycholic acid_2 300292.9 69016.69 1406744 444374.2 157245.7 405275 414314.8 377113.6 1160357 637626.3 571640.7 1260568 738251 170733.2 144780.4 1227415 398320.4 1285458 748265.1 367383.6 383438 360931 514799 574058.9 131348.1 881996.6 197227.2 1072246 422247 214672 136950.2 525153.9 196900.5 632993.6 552659.3 329612.3 713360 642685.9 625059.9 164896.6 515058.4 521670.8 173577.1 171777.4 907770.9 2425016 2622905 142993.2 284114.5 586579 300081.1 317143.1 1072141 121294.2 1414581 130456.1 861051.9 583114.3 307327.9 1139293 576483.6 88424.06 421231.3 4937114 997693.8 1700257 439534.2 245881.6 1150132 361002.8 1026186 436105.6 1123345 257847.6 768891.2 1212850 52338.34 879104.7 192775 2269036 634497.7 163216.9 1076220 452114.4 467968.6 501664.7 80739.31 1155308 360836.3 572287.8 388097 245975.2 693519.4 440735.5 140133.3 676694.4 262339.8 382192.4 259395.7 1242950 772040.2 344472.9 593529.9 332547.9 192492.4 1128652 212144.2 348777.9 785974.6 557881.7 263110.5 368961.1 399419.2 Hexadecatrienoic acid 9349.127 9060.972 10282.58 23116.89 40003.01 47065.24 23461.7 23427.18 12846.89 103972.9 17118.47 20866.94 47019.98 14835.4 12445.38 8965.796 56466.14 19867.12 9360.527 7909.81 33600.27 36987.8 17161.54 91592.64 11258.95 41103.46 38045.69 32833.85 11486.44 18679.77 97373.49 28266.71 13085.43 29222.22 43122.91 18254.42 27911.8 40241.69 13970.92 19997.64 19887.56 17209.2 38060.62 15484.99 23230.79 13931.7 43735.07 25536.45 40076.08 13329.83 18201.69 12906.81 14684.38 16396.63 15277.54 12389.1 7471.619 5075.519 13560.26 5388.107 19099.77 20335.07 17464.14 14512.05 10623.51 8374.189 10463.67 4457.066 11490.46 34883.02 12942.98 12877.66 85953.46 33939.01 29524.29 16050.49 15775.7 15214.2 17285.67 8120.36 20367.59 20273.2 5270.597 35232.62 20522.82 22499.67 23719.69 11681.75 12393.52 13185.06 54120.28 10345.88 10709.69 8870.62 17388.93 5444.378 13758.55 14768.72 5915.72 6478.531 10010.38 8969.048 11978.25 10579.44 8653.113 9363.068 808.2428 4528.074 7747.038 10642.9 13399.19 9237.531 4062.078 C18:0,DC FA(1) 137062.4 95782.41 43482.54 109191.4 73593.8 88654.62 227332.1 425522.7 187365.9 211062.7 259890.5 92947.75 90166.67 287281 117106.2 140009 97722.53 129060.7 90879.68 183456.2 85916.37 68947.53 84149.34 126101.6 78893.96 130529.3 180619.6 218625 68287.58 272369.5 58146.6 95702.32 207875.9 594668 730919.9 482238.9 694109.5 528750.2 525484.2 880663.7 593819.4 739040.8 845361.6 1028260 618445.1 867657.1 656220.5 859008.3 588215.2 715794.7 582386 795090.5 1163663 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81241.83 73317.73 163777.9 81830.84 149230.5 111637.3 131855.5 88627.82 102180 39818.88 88035.45 260776 109454.1 116734.3 218700.9 225530.5 157072.9 108179.2 74514.29 59627 74398.99 67549.96 140970.6 87430.31 40906.15 112827.8 88128.51 125278 150300.1 135457.1 94656.4 127968.6 252606.7 72072.26 75719.44 65213.06 121349.9 29892.23 130782.6 88078.93 65009.54 86681.24 142384.7 75945.48 61557.15 63189.05 55958.83 113944.4 22348.08 78684.52 91613.73 104347.3 91523.72 104787.8 37100.67 Hexadecadienoic acid 35986.78 76628.01 136413.5 76898.38 206976.4 108588.5 206320.7 162736.4 141612.6 118639.8 111653.5 140649 128374.8 85020.37 72174.34 99741.87 220351.6 121443.5 83708.98 106404.6 86729.28 182877.2 192782 173854.8 61382.74 126697.3 68600.21 106710.6 116886.8 137152.3 133915.5 123547.1 48187.12 907994.9 940381.7 644413.5 961151.4 1061149 590842.4 966841.4 975017.9 603039.9 947087.6 784212.8 987486.3 380531.4 1113736 1361885 1518470 617261.1 632288.8 574133.9 662986.9 958441 786216.7 455386.4 541376.5 375479.4 533331.3 329794.1 1131850 866624.2 781321.1 374784.1 506784.3 442772.8 399442.4 118340.8 388674.3 586011 397531.4 383177.7 700241 574581.7 515089.2 402939.1 296073.4 275677.9 337356.5 157542.9 491099.3 720002.9 249012 424720.6 382471.3 237988.8 544711.1 576774.9 319581.8 306078.2 479447.7 304158.9 42019.26 28242.85 64386.68 23003.22 59438.31 79657.62 44487.02 50112.09 53880.62 36387.38 36160.4 51044.42 34061.31 73485.77 16901.06 42248.85 67297.53 64147.05 29309.86 38304.79 20208.25 LPE 16:0 440024.2 544103.2 376706.3 622386.8 443250.8 298590.3 286880.6 225544 262912.6 500885.8 219509.5 538510.3 180897.4 311622.3 509384.4 640938 508320.3 335256.1 345168.5 189518.4 487521.6 579720.5 389610.1 227086.8 528210.9 570596.4 475805.2 381548.4 233763.7 318302.9 229228.5 258772.8 431440.2 357101.7 248142.6 268091 399717.6 548880.8 321420 202804 197507.5 199820.8 305316.1 196922.6 335016 468357.5 227149 222659 589775.3 330537.1 168989.5 364374.8 324838.5 333616.3 430794.2 462674.3 155853 312591.9 372471.5 377076.3 207748.2 204666.9 329122.7 530779.7 365662.5 239486.6 233421.8 321414.5 229890.1 247489.2 594155.6 127135.5 214937.5 220749.5 159077.4 347957.7 207195.2 430443.4 373708.1 413319.6 160971.1 300643.3 160019.4 412489.6 398369.7 189238.5 471277.4 275694.9 230577.8 250752 262122 236049.4 242485.5 296209.6 633839.6 243997 253522.8 285215.8 287209.9 197944.2 298171.8 426413.7 244150.4 167132.9 328666.7 437901.4 2510.537 557496.1 437763.9 555350.4 283162.8 328215.8 286935.4 LPE 18:1 61227.37 99637.32 62491.81 91377.61 64362.32 35333.99 46209.87 39969.85 51304.56 43011.94 55478.07 59066.09 30841.81 59687.47 43215.83 49231.23 98092.89 55798.74 63290.79 53280.89 68849.82 86587.76 55701.85 39375.33 48383.05 78297.47 89091.51 74094.75 75735.59 43125.39 30447.57 43282.31 80696.52 60375.14 46798.11 46500.81 52063.8 81509.29 73747.04 38290.22 41285.25 49334.04 47635.79 45108.89 59325.97 73590.28 47181.21 47091.19 68999.95 48570.57 44081.1 36421.67 52947.18 58687.75 45063.39 50670.71 44770.87 67621.02 49295.77 59936.59 39978.76 41464.38 35493.66 77052.51 56634.7 45427.02 45402.62 74783.9 63361.8 41616.96 62962.55 30025.63 51181.78 50790.9 45318.86 48995.18 53229.66 56388.45 45986.83 75908.78 29056.02 59016.66 55585.87 67434.87 87557.97 51372.12 84771.67 58389.46 60229.52 41267.65 42209.77 45399.89 50018.45 61749.75 111533 124193.7 57732.25 55822.63 60476.13 43715.82 41226.71 39195.47 50081.86 33636.93 46685.78 64926.72 7738.257 74578.57 69808.05 58653.21 44460.77 58536.59 39568.11 Tauroursodeoxycholic acid 26449.42 254352.4 19345.96 39083.2 87035.95 672176.4 106673.7 132896.2 106159.6 42399.97 37195.42 45025.35 170057.1 37578.05 14188.51 3008909 154453.7 110102.8 90502.42 18041.01 166578.1 27960.67 77231.65 702330.9 14868.07 97343.59 80272.4 147330.8 294140.6 116094.8 235830.8 156628.5 232828.8 142978.5 235707.9 37684.87 1809146 1378735 691515.5 304854 808268.3 1304907 1159563 480154.3 68444.8 298305.7 213405 386730.8 832268.7 67461.2 104861.1 573179.8 61097.63 54883.79 518654.6 40487.6 215413.1 42730.58 9162.698 75765.73 27296.73 75684 140627.3 1088112 63099.19 33571.79 353931.5 52100.15 398977 365223.7 697594.1 208760.1 499249.3 344729.7 69101.75 48453.92 51466.96 69535.91 23559.23 120605.2 86385.14 243937.4 20762.54 721459.6 88347.46 47809.06 469362.3 35714.4 215041.1 135895.9 569944 1513006 4442913 10483.4 146874.2 143289.6 18551.5 391886.8 339917.3 144018.7 58040.64 10017.53 75585.37 166719.8 49936.71 37904.62 55262.85 113603.4 25739.03 117828 163845 82698.04 101282.8 Heneicosylic acid 8840.065 1825801 420347.7 147395.2 99935.87 63701.82 56792.81 45881.79 24291.79 361624.3 81177.8 106106.3 72972.86 45954.85 39972.19 44666.25 49288.9 191019.6 84456.35 82864.95 65727.55 90423.89 101108.2 38806.28 53157.31 4827.715 312067.8 82916.43 69410.05 48506.55 93800.64 102465.2 74542.18 42055.64 19510.02 42675.67 40776.45 45563.29 44501.77 32713.69 31854.09 35401.4 21068.96 23775.35 23841.32 42553.49 46433.63 41597.75 40609.84 29861.74 26587.87 25309.67 25505.52 33458.72 25591.51 32148.9 27667.54 29769.09 30305.33 28470.78 43946.03 37497.82 30305.31 39632.9 38608.28 28460.61 35819.51 44336.26 34752.96 27286.08 33746.03 49957.84 45290.02 37002.3 36589.38 31225.2 32092.19 30114.11 28424.12 34682.61 39540.62 26099.58 30177.11 27002.15 33271.01 27435.07 21249.48 23365.24 22758.95 20634.6 24473.1 29506.63 49611.59 14573.38 525157.1 480889.8 70277.37 56563.22 350.8474 6316.442 33521.8 16553.35 793022.9 98625.77 128453.1 53085.28 2113101 51301.49 38969.95 32912.74 5017.979 667569.8 239621 LPE P-16:0 31777.92 34511.82 17995.32 43445.37 22044.14 12932.5 27420.96 17794.4 16709.8 36105.2 19234.98 20184.2 21289.72 22609.9 28297.3 26841.9 21300.92 21809.38 18840.03 29857.5 23903.19 25510.22 20681.23 20960.14 35018.47 44431.22 33156.94 28699.49 30471.5 20204.06 18059.3 16945.46 30577.97 28470.06 19098.94 29031.96 17625.46 37097.59 18228.93 18171.99 14703.49 34079.03 26908.87 17823.52 26441.57 21651.59 14281.58 9387.839 36155.55 25085 12718.37 13948 31780.64 25722.76 13653.59 23872.81 13859.18 11027.77 45422.73 17554.01 9771.488 15475.48 24132.5 28489.58 15708.32 10156.47 9662.118 10922.29 32571.34 10366.27 15624.84 10382.7 19040.23 20537.38 18911.37 21760.84 9790.859 12012.9 11597.83 32249.45 9026.299 29303.99 21938.92 17724.25 11579.49 11316.54 19749.64 6520.963 10696.62 18666.85 10341.71 19656.88 21907.8 10612.57 22680.72 28743.63 14794.52 28628.98 11954.42 17318.4 11697.41 16095.35 23570.14 11753.98 9713.627 21772.63 6681.053 32722.83 24816.09 26797.62 15566.55 19827.82 22798.31 Palmitoleic acid 2354858 4971259 8241021 3062951 10012352 4613313 8166286 6185804 7883170 3222934 4397115 6754195 1999154 4261016 3821415 6441059 9759310 4596785 2779869 3620105 3832113 8989198 9777804 3113899 2865471 3639509 2526048 4101297 3399194 5983745 4843575 4882552 1819666 34545276 30475630 29965701 53747346 39442704 16376722 19769679 16225046 19170593 15861547 9846159 43615528 22135957 34767161 49934923 66775092 23112704 20588444 26364716 24133300 51570590 58610684 24102540 18560158 9263442 21841117 8798694 42338739 14515439 43208123 16138167 29709752 26924098 19345285 6375001 12412918 24777494 28495672 16749552 16057158 21285971 19348912 12508530 12504356 6454343 14825545 8117999 14556674 36210006 6589122 15704791 22104408 4114674 28918297 35044418 13896635 12967630 19316640 10681150 2652143 1711444 4672069 934929.1 2518310 4423329 1810143 3521566 2854574 1787954 1756454 3193639 2354948 3434162 1729915 2735671 3657131 5333400 1507595 2447274 1769331 LPE 18:0_2 40084.27 41198.42 25244.88 40159.12 32893.14 16732.17 20265.21 10686.78 18604.05 26762.4 15843.51 33555.78 8145.847 21161.95 22266.44 45471.27 30943.31 17706.84 19595.36 13605.48 33210.66 37421.82 25436.24 10048.04 30584.29 33452.02 31670.39 24260.1 11796.33 18152.8 10679.92 23090.42 25411.98 19465.77 12257.67 15042.96 23743.72 29325.44 12215.24 12741.15 12815.31 10183.43 11795.91 14593.38 18822.28 28572.18 11986.16 12250.61 27463.3 17284.41 5855.675 16029.63 18693.05 19140.07 19098.23 19377.3 5113.311 12505.49 23587.34 21328.03 11050.78 9155.373 12316.23 32931.9 18898.62 10836.47 10070.13 17351.84 10689.4 9402.838 31476.93 3362.317 9298.107 10240.87 8326.345 14696.51 7687.36 19703.74 13437.39 22188.52 8292.526 15971.71 11659.23 23548.65 26802.23 10134.65 23690.11 14907.93 5352.807 14342.94 10486.27 12986 14642.17 12656.05 78297.97 17919.89 19265.97 28718.94 8312.697 7947.777 16964.67 21368.72 16179.07 7724.037 13305.62 50180.83 5788.378 39366.59 37160.05 32343.43 16100.18 17988.43 17639.21 Arachidonic acid 2217867 4968080 6212443 5107336 8339711 6793430 7204214 5667007 6720768 6001914 4524201 6512113 6484520 3031366 3828215 4823948 8115400 5581466 3321649 4081909 5416499 6240473 10828799 6304604 3695370 6504772 3902508 5312708 6351340 5871595 8080875 3232403 2715502 3496333 3160254 3480414 3200490 3506628 2561913 3419309 3435545 2174671 2872346 2848505 3564432 1807570 4119402 3878693 5366766 3520627 2945977 2959849 3111660 2654486 2336058 1825763 3119161 1385773 4990127 1932494 4137708 2743275 4035497 2182667 3934315 3008475 3378130 977987.1 2412821 3837526 1652098 3904664 3034564 3602651 3257796 3394305 1642151 2400082 2364098 1252378 3243042 2681852 1615046 2311097 1843644 2480012 3493811 2854953 2270028 2964139 3387415 2686448 5527090 3195649 5218799 2279205 5120267 6598389 7226762 4291911 5465066 2645686 4862172 5689907 3152137 4167923 2452402 2560108 4600633 3609992 5155570 5091075 2881419 LPE 20:0 281455.6 280406.5 155908.4 290550 243445.7 108583.4 146621.3 117959.2 140034.5 184508.6 146898.4 247665.2 87420.1 184973.2 151917.7 297853.4 213843.7 159191.4 171848.8 180429.9 221778.5 200560.7 206068.9 114723.7 210143.1 304760.1 241647.9 186264.8 112579.8 130182.2 140551.9 208416.8 218143.1 185347.4 126531.8 160873.3 232389.4 259678 147068.9 126283.9 130931.6 140486.2 126257.4 136421 159247.8 237369.8 163440.3 153244.6 211712.6 232652.4 112846.1 121528.5 171380.5 194603.3 188012.8 194051.6 71375.72 140456 198851.6 199374 131577.3 117584.9 118497.5 271316.4 193970.2 117998.7 128038.4 200630.8 154536.1 143592.9 273362.3 76511.04 154893.4 182946.7 148764.6 151522.6 141882.5 189971.8 149534.1 206106.3 127406.1 163377.7 155721.8 183320.3 250976.4 134367.4 185428.7 140915.1 88194.83 173303.9 70436.24 198249.8 208433.8 174371.5 554407.3 161781.9 196634.1 303944.5 106824 135709.4 208161.3 237482 213173.3 103314.9 148852.6 448299.2 82087.57 312772.9 244305.6 266386 143744 158244.7 191853.3 C22:5 FA 318000.1 834083.5 1137682 927323.5 1816764 2467633 1873030 1394293 1332408 2115237 827154.5 1666108 2321790 597441.4 756978.3 1196290 3015381 1450106 715217.9 675659.1 1300093 1702785 2115043 2437299 690734.3 2104290 753741.9 1403059 1430889 2443301 2977572 762275.2 517275.5 906963.8 866361.2 1031794 1097415 884339.6 500100.6 414769.9 534736.3 594127.6 850191.4 353291.6 849433.6 369371.3 1418413 823709.3 1365627 737801.6 515900.6 1118426 665968.7 578795.6 593403.8 350375.7 634793.9 230794.6 548565.9 301543.2 684344 332808.7 996705.9 480169.8 731368 620782.7 634483.4 163603.7 455644.9 1394607 430639.8 683686 1113266 1141762 673132.6 587960 365360.2 457837.3 488504.2 259746.6 918823.3 694664.6 276016.8 591378.2 379610 430740.7 655353 626980.5 598612.2 590576.5 1234195 515265.9 1033263 660334.2 1214050 439194.8 1260305 1548281 1405721 973262.7 907562 697177.4 915094.4 1407964 589760.8 979959.2 337583.2 693111.5 743966.1 918288.4 1732889 1082740 466913.4 Margaric acid 256485.4 240464.9 370126.4 225570.9 380165.5 298271.2 959294 641381.8 722180.1 500869.2 587138.8 500165.1 162181.7 388722.8 224623.4 430612.4 330440.9 294680.9 215203.5 271039.2 173617.5 413287.2 310083.4 168743.9 184139.9 515465.2 227959.5 275971.8 183847.4 447738.7 246965.5 249506.7 180786.1 10745977 8107365 11493835 12099304 9829577 6678873 25861415 6779352 9702893 5812763 6561914 10333718 8196453 10457356 13720730 11389413 10055980 7938535 8321128 7606568 9617786 15401047 18371702 4924001 6794572 7076046 6236622 10619693 6635697 8893192 6841548 3174564 3271107 2333728 1863272 1512676 2422710 8788394 2638922 1795475 2243057 2039527 1733442 1918359 2001697 2200006 2029299 1905788 4805889 1481851 2465004 2971062 1604341 2932045 5243641 4653071 2882711 2191745 2247820 152933.2 126316.2 298761 153828.6 252752.1 268925.2 107705 139232.9 200474.3 227125.3 118336.3 153869.1 119690.9 313634.2 204360.8 503175.1 368858.8 769076.7 113115.1 212407 158979.8 9,10-DiHOME 26540.97 23750.81 20453.08 21164.39 26955.44 20468.16 23152.74 21178.4 24952 24604.84 21050.42 23981.61 17898.43 23325.01 23836.84 26010.26 27992.44 20703.5 18277.84 20394.98 19839.1 30520.08 27141.24 18573.39 20224.76 23375.24 23287.57 22525.89 22498.92 20291.69 20513.25 21400.28 21448.47 32517.62 27239.14 33748.02 36052.98 37067.45 33461.52 32118.5 29471.17 32562.12 30524.25 29889.87 31595.4 33762.47 35389.41 37319.74 37699.52 37842.55 35147.88 28898.78 27875.51 32509.48 30254.48 30375.87 27862.58 30360.8 33269.88 27963.84 33617.25 27635.29 25517.35 40989.52 41107.92 34123.16 35360.13 42927.49 31785.17 46132.23 40405.69 28729.28 31637.44 35106.9 32256.6 29337.62 29566.39 32827.78 35407.67 34383.14 29230.59 41216.41 31399.31 35884.85 41083.71 30011.54 34348.54 32373.12 29207.91 31113.17 27805.09 29053.85 17623.98 25467.89 27632.58 25093.32 23898.01 26022.76 21330.63 16136.59 22719.03 20008.09 16895.52 17707.26 15353.53 31612.51 49603.33 31146.16 36428.89 28171.33 17393.63 19313.29 17117.49 Docosatetraenoic acid 189350.8 575932.3 1041698 468379.7 908891.6 747407.9 956179.1 658073.8 1108304 543610 687444.8 728691.9 530793.6 358262 379311.5 590284 885576.6 695956.3 477295.6 596191 398084.8 658895.3 1631838 563769 383103.7 739248.2 322903.1 671661.9 732972 777011.3 663720.6 404898.5 278297.1 549087.3 476464.6 405306.3 416810.4 471994.7 255663.7 446977.7 465801.7 363440.3 318125.2 377963.4 585703.2 212744.3 490814.3 539405.9 745468.6 478524.4 371523.8 410958.8 461488.7 481672.4 299948.8 195947 304350.8 208208.7 316608 259577.2 553915.5 372267.3 556992.8 262449.8 625461.2 653445.1 535950.6 91486.42 295886.1 501648.1 261982.3 453449.9 331844.9 446567.7 357594.4 459596.9 227124.2 234130.3 250032.2 153550.9 445532.4 580478.2 242435.9 324037.3 207698.7 199515.8 482640.2 584460.6 266082.9 342343.4 366190.3 362092.3 590039.2 269999 575576.4 286743.8 547640.9 889715.1 708862.7 568570.7 608473.9 270750.8 453115.7 855120.6 261816.6 593455 204782.9 294762.9 663003.4 533352.9 434782.1 557532.2 284402.9 Sumaresinolic acid 38764.5 135864.2 155957.9 130019.2 273900.6 45586.95 148750.5 228499.4 146703 78306.5 229901.4 105495.1 250807.6 135852 267365.3 110213.8 31310.14 218678.1 327554.4 167796.7 101700 29795.02 126429.4 298140.4 242605.1 141285.3 338663.7 124206.1 128714.9 53409.09 94084.72 131092 254610.5 103118 208727.8 35660.65 62028.72 62105.27 85963.74 145133.2 118320.3 161268.4 255978.3 131449 122021.5 85517.05 59749.49 124035.4 54282.86 141316.4 65507.47 48912.56 121128.5 185463.4 75314 164695.6 81278 176534.1 73147.74 163262 46444.42 128930.6 69255.73 40706.43 88838.69 113722.8 79563.9 22824.84 63094.65 48279.18 87989.56 135200.3 72588.58 88949.52 144388.7 135518.3 117933.3 82606.3 241241.4 81550.32 128998.2 157371.9 108952.1 77714.13 33078.4 161942.1 106891.1 91644.93 56745.52 154263.1 32845.46 105806.7 154414.5 73951.91 245968 88970.3 242309.5 167294.5 98093.88 178627 84109.2 123479.4 120821.3 240979.8 245120.4 98342.51 9118.747 99359.06 166878.8 102931.5 49793.05 118689.6 127130 LPI 20:4 689537 727224.7 839973.6 593423.2 427986.8 719677.9 739599.1 925752.7 861702.7 830358.7 991412 657092.1 961484.3 436385.1 394457.1 866456.9 859554.6 875628.9 596483.6 1095309 784242.7 802959.4 1182373 1792750 531464.2 703445.8 536453.8 1081054 889778.9 576127.6 780996.8 400676.1 729290.1 888807.6 1070671 916338.7 1192565 905872.1 1212571 712505 736199.3 852605.2 1157510 782975 915283.3 1016246 976928.6 711636.7 760401.5 1010271 705988.1 741742.2 708057.6 869084.3 818895.4 560717.2 676751.5 443482.1 594737.8 763999.9 497311.8 770932.1 834321.3 529159.2 901760.3 1351612 1021764 652195.5 835898 645262.4 1037892 1005096 1101201 844786.4 1109024 663946.8 547724 459161.5 635346.9 486705.6 1151892 1162602 1269516 958310.1 740549.6 839741.8 672119.3 1070291 957585.8 926158.3 823818 1699935 1597519 539472.8 888679.6 1222722 1044794 2081048 966345.9 1063242 619498.3 532398.8 736753.4 824824.1 435325.4 794968.7 368754.4 1037702 984549.6 1398427 756053.5 859224.3 864665.2 C17:1 FA 14148752 12147341 12606908 11932279 14124568 10538472 11118248 8523917 12331722 10789205 11223474 13589234 10295606 12171168 13094961 13236710 14177264 11771023 11119526 11425913 10981669 16375164 15324823 9213614 12587832 12491943 10943250 10866996 12567825 11093215 13329451 11635303 11456666 9708330 8185291 9720468 11535135 10918113 10016226 9131007 9075271 8905423 7770976 7431840 9859990 10244725 10758678 10351376 11317159 9846903 8490712 7835792 8027224 10084553 10533973 9675350 8059233 8317514 9525293 8181403 10489103 8409604 8628034 8786754 11653338 9852188 10333819 11416766 9590491 9697331 9898962 9042259 8522565 9778472 9170972 8241663 7786693 8185297 9243689 8456534 8026760 9001861 8643941 9034600 12542373 7672960 9326380 9472761 8013090 8562756 7535813 8137447 9225016 7883509 9909153 10899236 10309597 9976482 9942215 8588856 10536403 8624336 8337407 9207887 8029848 11369941 4311075 10376017 10482213 9403095 8519342 10236806 7898204 Lithocholic acid 3-sulfate 233389.4 74640.69 241631.1 192995.6 198078.8 154657.7 257169.7 441860.6 155838.3 105874.7 374654.7 76642.35 401477.4 417211.1 280498 114814.2 49518.81 945910 724838.8 318918.2 273751 107569.1 301000.5 373496.3 249770.6 170804.8 217625.6 645556 407763.1 392612.2 141250.4 560271.6 201283.7 160509.7 524657 455916.1 179654.5 38147.75 13849.77 1446.126 130.9198 274402.5 255464.9 90828.09 154773.7 306949.4 102058.6 358777 113771.3 558848.6 272849.3 381784.6 940229.6 392052.9 286332.1 131238.6 283226.7 329829 134134 512341.7 101615 98499.13 396644.1 161970.2 368234.9 226504.5 78349.18 84540.06 380097 108986.5 95494.04 908841.9 93840.09 44095.52 798042.7 448404 123892.5 233858.1 392675 463633.9 285860.7 264594.8 647605.1 22848.96 126544.4 257414.8 253071.4 147982.3 570933.7 616961.4 205333.9 18062.72 8467.1 464210.3 245342.6 373941.3 142781.3 41292.8 557238.1 584542.2 213855.1 272774.3 434250.6 764894.6 205850.9 428291.1 66192.44 337520.8 660035.1 195634.7 162039.1 109503.1 758457.1 LPE 18:0_3 493247.4 501070.9 341569.8 521077 446930.1 241603.6 278307.7 195572.4 268220.9 343000.4 216970 455709.7 130721.2 287727.9 302368.9 549982.1 367022.2 264218.8 276110.2 219820.2 393797.8 535785.5 361738.4 161467.6 332874.9 451866.3 387398.7 331268.1 200444.5 272081.6 168827.2 301039.8 321415.5 292595.3 207797.8 211964.9 357624.2 427819 211403.9 224635.4 202968.4 176183.4 200139.9 227756.8 283598.9 414102.7 183182.9 198358 407375.6 260237.6 137076.6 258193.6 291707.4 319647 326449.2 309866.2 121327.2 234897.5 331511.5 314314.1 184867.6 184310.4 194602.6 447534.2 267956 177011.4 176439 311874.6 206837.8 174266.4 523908.8 89445.06 167335.6 183362 121121.5 247647.6 128760.9 266270.6 210034.3 290303.6 129258.4 219008.4 172560 333006 427723.9 156166.9 377933.3 218926.9 127074.8 205021.4 161214.9 212592.8 214591.9 227818.5 1031893 283938.9 264629.5 375895.9 174497.1 169340.2 304404.4 332894 278548.6 143445.8 222812.3 674139.9 90018.4 513593.5 451969.6 463744 234558.4 287287.1 267651.1 Docosahexaenoic acid 2030463 4905023 2848191 5965594 7781707 11959114 6341379 6086230 3620903 13031732 3878168 6108874 20640454 1785630 4919911 5831058 14654195 5459665 2434147 3276258 8790889 9791658 7494715 14564611 5222674 12054102 5314305 5826055 6748851 9168544 23418165 2210157 4341814 4101123 3778035 5366447 7227604 4155048 3018658 2145252 3277547 3351314 5290664 1883662 3189722 2712328 9559666 2407791 4917670 4349254 2731272 4196333 2412706 2478109 3604588 2365597 3476048 832244.6 2829684 1373975 3562104 1810074 5532443 2287584 2774428 1508509 2378165 813482.7 2545496 9019092 2191051 3952111 8198474 7264865 2698934 2526205 2050079 3368779 2645503 1193468 3912101 2748434 1497249 2261630 1682185 2862199 2960224 1533308 3123766 3554819 5943625 3011548 5685194 3853797 6080078 2234016 5620333 7534597 6984911 2576819 4657434 5142069 6157045 6884291 3496834 3592295 1549784 3741256 2319575 5146562 8735890 5499338 3215007 C25:0,OH FA 2421182 288630.6 1065650 420892.6 709877.6 525365.7 532786.1 197287.7 125063.2 305291.5 63424.71 255565.6 93217.74 237655.8 528085.4 478091.3 546433.1 720696.1 465106.7 556259.2 316117.3 167522.4 47823.19 124187.4 77241.99 95513.92 236917.4 143465.1 104969.9 61018.53 365232 66096.58 121963.6 220142.4 62758.74 119757.2 136929.2 87043.11 141936.3 54359.49 214329.3 167062.8 73443.84 52199.64 225891.3 107609.2 84546.37 68458.69 262082.6 84429.17 149004.8 59955.3 185248.7 81590.02 77124.14 63464.36 110278.6 32023.94 159714.7 35987.95 159577.1 64560.71 100217.8 150056.2 128855.5 129380.6 208973.8 204648.9 20375.15 74335 64624.77 137393.6 185948.2 90682.85 88837.97 250289.3 93067.58 279448.8 89472.9 163942.8 64695.72 234841.2 232574.2 327324.1 429907.9 74711.69 198212.3 302411 226496.1 209145.2 156322.4 194081 459312.6 506742.1 812028.8 2273411 228811.9 352336.3 3754.125 52596.13 267512.5 77098.28 95534.64 506049.3 278204.7 445811.1 5723915 457689.4 282638.4 280078 31890.8 59422.67 155596419 C16:0,OH FA(1)_2 287741.4 269905.4 259490.3 274747.4 338188.4 327906.8 302427.9 241107.8 317032.4 266339.2 273575.3 275571.2 195597.4 259975.1 251356.8 279202.9 301731.7 231349.5 228506.5 243542.1 235739.2 322086.2 315442.8 187709.7 258853.6 294897.5 241659.9 236807.2 314256.7 277592.6 247683.9 254193.5 230293.8 1247290 1050803 1325997 1258124 1387366 1103227 1231198 1183274 1026939 838278.6 1020141 1152312 1037117 1293333 1170639 1414540 1161257 871733 1169059 937444.2 1136526 1113319 1097589 1042270 984084.7 1058824 838379.2 1120641 1044018 1113123 985924.8 905446.2 884236.5 875405.8 841908.8 859072.9 1313150 1032995 878142.2 910626.6 882614.9 817204 681399.5 838525.8 697618.4 852095.5 729444.8 742851.5 1096268 716097.5 970109.5 980195.8 646027.2 843360.8 819498.1 737738.7 746396.6 812592 610634.1 144733.3 192881 312738.5 265681.8 278120.6 234523.9 223789.8 164398.5 192369.9 188788.7 142055.3 165733.3 151383 326369.1 431679.8 332808.4 327388.8 384320.5 166850.9 208307.3 157226.8 Octadecatrienoic acid 3841723 3384289 7501181 5875738 14402935 7142292 10167780 7878170 8227915 3473802 6901747 10266904 4067995 5464226 5007898 6360446 9991311 7024712 5133918 4993082 5644926 13982909 8694059 5196156 3803129 9580342 4031668 6364159 4595095 9128690 7775535 8321832 4317157 6522883 6598303 4023519 10178771 7842311 3827953 7499561 6592198 5320698 4322981 4346382 7006490 3539132 13407015 9954311 12384331 6104591 5313094 5044060 4827868 8106577 7740975 3501387 3387346 2603231 4809416 2314985 7445298 6260094 6069555 3761271 5035389 5322918 3623797 2066753 3794757 8233448 5360382 5252561 15335738 7947593 7119325 5019893 3630801 2750521 4688848 2364543 6098356 7716101 2176387 4863576 6859497 2020442 4653754 6580620 3290823 4355638 5491581 3421754 7157976 5331069 9014969 1540932 5700992 8643398 4797173 6683908 7841660 6080530 5484952 8549266 4736513 5996874 3165608 2559141 5816183 4608882 4628869 5474059 3364593 Myristic acid 1154587 1157900 1648983 1066285 2412110 1287948 1965962 1539566 1713796 1112545 1128640 2358961 772475.9 1433635 1208378 1905465 2077137 1307642 1092102 1059448 1031664 2795691 1752464 841514.7 1006591 1923880 951022.8 1180347 1027854 1677972 1269493 1591367 816248.2 4398680 3451312 5039884 6306782 5038575 2718528 3255596 2898392 3221452 2435767 2203970 4685459 3384676 4480389 5692590 6778729 4070619 2779448 3235488 2964548 4570686 6662650 3209309 2376608 2281283 3448568 2031776 4523327 2588868 4495942 2876664 3877260 3372558 2929267 2553239 2453981 3794593 5327415 3494496 2587497 3125967 2983706 2338213 2438469 2056980 2836403 2049508 3139176 4153308 1796401 3038120 4831170 1629423 4225195 4612685 3573184 2606230 3076241 2443580 1259691 974333.8 1654008 825759.8 1182325 1761444 889073.7 1164212 1193407 872105.1 774613.8 1306665 984287.8 1372937 1238906 1624818 1500856 1768571 759705.9 1135167 683930.8 LPE 20:3 99142.7 128466.4 88506.53 77464.58 80451.44 45680.53 64402.41 62198.87 96977.53 47834.83 86675.48 71241.8 58033.96 99369.56 37395.14 172351.3 93772.93 81198.98 101124.7 82878.1 67232.99 105314.5 69098.72 58148.21 55130.47 81679.12 58288.57 73333.77 91045.18 46449.12 44097.74 97169.57 44786.12 54318.38 66847.9 72169.01 82639.94 115524.4 78750.83 41389.65 28970.18 69812.3 1e+05 39746.5 61880.66 115691.2 55719.4 53016.13 111519 93984.82 47872.52 43590.38 69093.73 142904.1 84543.18 38081.83 43732.21 127761.3 88959.97 60937 61911.94 39135.44 58139.97 142113.5 76107.03 64487.91 83085.99 87072.78 130900.9 81915.11 203112.2 61196.29 53804.04 78322.84 65849.04 60071.99 54217.66 64676.7 60436.01 111252.1 42992.32 129547 87187.43 134929 123610.7 42511.02 146321.7 102289.5 64169.6 85952.14 50057.63 83174.42 92120.96 70872.02 91586.58 133189 51129.03 68734.49 89720.28 87733.44 101547.6 64348.74 86135.9 72667.53 47203.31 102865.8 13568.94 124260.4 89920.12 111907 57595.93 60805.08 61271.96 C16:0,OH FA(1)_3 103590.3 96173.96 85071.8 91671.93 111908.4 103453.8 248587.1 205862.2 216357.2 253172.3 186040.9 109626.1 80337.29 147628.9 91038.57 138058 139295.7 77042.94 71150.59 110457.7 87043.07 124909.6 108025.3 83830.17 88150.14 117619 97497.04 89424.75 92522.02 117191.7 89477.2 80828.74 82493.06 824328.6 657469.3 868752.6 963306.9 960141.3 760184.2 1051457 811206.5 785190.8 649474.9 732865.2 752817.6 735659.8 861827.7 922519.1 963535.3 815777.8 756593.5 660862.2 672862 798266.6 904508.5 938406.8 634011.7 748410.5 724774.7 659167.1 791964.3 697637.8 788781.5 865393.6 480572 423168.3 473264 506155.9 407339.9 2994558 1194680 455465.7 448317.6 482060.2 404689.4 382248 399573.5 459340 432162 437828.9 356913 1101063 392415.1 470885 499600.5 377368.9 514581.9 631238.1 658695.9 386456.9 381550.6 509385.2 72828.53 96438.67 99410.58 83396.2 87308.62 131332 83878.09 61092.32 76837.09 75294.43 61771.94 76659.83 71615.49 111033.7 225329.9 128822.5 113194.3 153726.2 59014.57 91311.06 73447.7 15S-Hydroperoxy-11Z,13E-eicosadienoic acid 112185.9 131671.5 122163.7 149613.2 119874.5 109039 201728.4 277608.3 182005 142424 283161.3 149989.4 261725.9 192530.9 181373 199460.5 95408.04 243026.6 199163.4 205624.5 149888.6 98913.2 139133.4 361534 163128.2 172267.7 234696 177111.1 156136.5 193697.8 139969.5 167876.2 241390.9 367877.6 494017.8 295706.4 361541.3 337307.3 316095 518522.5 387464.5 426193.2 614863.8 495578.3 384968.4 484412.7 380528.8 432660.3 391003.5 437208.8 393812.4 369630.2 472102.9 574656.4 300258.7 386450.7 313992 394197.3 332508.4 572232.7 280425.9 533141 289954.7 253995.8 218503.9 245418.6 313681.7 172080.8 225120.2 161054.9 269122.3 385582.5 175431.7 231539 376547.8 374527.8 408128.5 279333.3 402470.2 350340.6 304406.2 405227.6 332392.5 318285.6 197487.7 325600.4 251061.8 249060 433845.1 373331.9 229846.7 371852.8 82642.96 65218.66 71662.85 90744.57 111636.7 103023 93513.81 140991 62554.8 101939.7 82648.75 97507 106075 132267.1 47477.99 120765.7 147699 96478.57 56727.72 88901.96 87543.93 C18:0,OH FA(2) 544037.5 517218 498678.1 527621.6 599947.9 503531.1 1118265 1270802 984589.3 1311258 889796.5 856906.7 614898.1 675296.2 944771.7 1054737 912051.9 520040 444189.7 534118.8 453592.2 950084.5 578611.4 462123 557851.9 564610 531934.8 485441.6 438556.5 658600.5 619363 494775.8 434469.1 5943839 4685446 6608526 8617634 7612391 5452769 6409164 5086054 6549176 4325533 4536731 5702409 5440774 6566245 7148725 7631570 5548874 5093918 4584657 4816506 5976563 6701699 6329341 4358367 5200567 5110096 4847815 5982792 4772033 5832504 5418243 3215222 2813847 3086850 3646631 2755527 20309857 8573247 3125755 2989062 3157067 2650080 2462083 3192356 2692781 2858765 2877593 3216844 5856189 2574203 4170009 3511545 2535405 3371520 3832423 4008903 2567188 2532712 3445903 411434.8 453980.8 475561.6 467724.1 489301.7 561133.8 519921.2 369584 434788.2 380901.6 360109.5 437212.4 430499.3 633136.4 761642.4 700784.2 657781.3 814944 318247.3 477505.4 399830.3 LPE 22:6 1059103 1119525 846964 1009004 1067225 905311 775651.5 740586.2 830789.7 1620498 962311.3 955770.8 923046 624180.6 899320.5 1434053 1192474 958379.1 680506.7 828092.9 1448883 1618164 1036864 858355.1 1079165 1372098 817534.6 870407.1 986840.2 761209.2 1445656 621701.8 955871.5 874330.5 795220.2 1065857 1565107 1290024 1109704 788158 795774.3 838060.2 1238615 625512 809500.3 1357791 1244868 685608.6 1349551 1032557 716915.5 1055378 788713 1111654 1121380 985320.5 812896.2 618324.8 1006564 994651.6 1028304 594416.6 1201469 1207341 1025186 776015.8 962053.1 932007 1182945 1448490 1621389 947509.3 1516516 1407467 760843.2 1020623 667533.2 1027092 1011421 1228385 1074617 1351675 973186.7 1194284 1250746 808403.6 1029927 857868.9 945756.5 1077010 938940.4 1334006 1378644 1103428 1705697 1339920 1055992 1557535 1170659 861078.4 1281358 1318657 1125520 999886 851448.1 1518674 497158.2 1262028 1126949 1726173 1375953 1215065 1484693 Tridecylic acid 10550.78 17409.82 21042.99 17754.52 32940.9 22786.51 56061.26 35791.86 23433.79 23043.88 20891.68 32737.52 19795.59 33299.77 25688.66 25185.84 28258.18 19399.27 22060.96 27646.17 21075.97 33900.97 24882.41 19346.28 22259.65 12571.58 20873.39 20389.12 23925.11 21001.6 22107.12 29145.16 23578.48 200562.5 138292.9 189779.5 209824.8 195178.3 166281.7 210383.8 155891.1 169126.4 154445.5 147341.9 199263.4 193651.7 213238.1 204363 206428.8 177550.4 174467.5 153881.1 165364.9 201710.3 240221.9 234456.6 169352.4 166900.6 247006.5 159701.5 232954.1 181359.1 212579.9 178051.7 143356.5 123827.5 141878.7 184937 135098.9 244179.9 196984.6 218937.1 150109.3 133774.8 146138.7 111633.9 122086.5 125857 142006.1 125569.3 115334.1 165479.9 115641.7 124694 181654.1 117076.3 155960.5 160312.2 138160.5 130347.9 116640.6 136166.4 20739.3 24818.21 25451.62 31846.86 30227.72 28911.66 23405.93 21054.24 23087.62 21042.49 17543.34 20527.04 21503.29 35582.37 11964.27 36172.47 36563.43 36719.09 21123 24465.74 20326.76 LPE 18:2 2308663 1847699 1269877 2141305 1290117 1012401 1094942 874538.9 1732310 1029923 1600780 1756066 592642.7 1629444 1058159 2481402 1644123 1328492 1634191 1411620 1799053 2752281 970180.7 753754.1 1148511 1637571 1438399 1598135 1306998 996610.3 804178.2 1450936 1830964 1348459 1006940 1224901 2043472 2007917 1563424 1250789 968492.6 1195682 1201327 1034778 1527648 2376333 1171842 1264133 1557421 1078636 1013444 1128576 1201749 2148335 1542089 1236279 748076.7 1736724 1461653 1282027 748105.5 905193.4 887711.1 1701512 1021788 1026422 1121827 2410360 1086630 976464.3 3488591 622842 1326514 1244681 1083324 1012631 1206275 1658039 1207872 1774779 660466.4 1853507 1708966 1803416 2862129 730433.2 1966369 1623966 974425 811313.8 974999.7 1108175 1172031 1512744 2012060 1962106 935979.2 1281676 1164418 1413563 1249658 1418452 1171744 1033184 1110065 1491054 940873.6 2045845 1719174 1663918 1151960 1441053 1204373 C16:1,OH FA(1)_1 149867.6 127652.8 122682.9 129960.9 149431.4 135136.3 337057.3 340384.6 230737.7 304115.8 222255.2 148125.3 113227.2 189236.7 129575 170125.1 162485.9 107994.9 104877.8 132804.4 120086.1 174343.5 146341.8 111159.5 123486.6 146061 118507 114547.4 126665.3 137738.8 112397.4 128334.1 123139.2 872315.6 742449.9 940304.1 1086710 1070153 917715.4 1393457 902619.6 887507.9 749723.6 830098.3 883525.1 912968.8 1123090 1025837 1059857 926227.2 861863.4 776616.7 744197.2 938471.2 1021227 1159261 789259.2 874765.3 966158.1 715546.3 1036328 826616.6 842438.2 936406 639502.5 545962.8 638810.1 784776 583127 3797849 1295455 624566.4 664728.1 644868.1 558296.1 503438.2 545580 600618.7 578272.4 587346.3 524595.7 1043530 554073.7 636641.5 725392.2 536863.8 668147.8 740429.9 799880.1 526946.6 484956.6 603740.2 111033.9 184843.5 161096.8 170008.8 154474.8 186193.5 138789.5 111795.1 136543.4 115312.2 106304.4 120496.3 120166.3 198192.1 427815.1 213040.9 200151.6 212090.6 96005.72 148962.4 120107.2 Sphinganine 1-phosphate 89053.75 141098.8 103014 60221.88 63839.2 51791.46 45841.25 45456.29 40381.42 45626.32 79394.15 57347.6 38381.68 50634.82 58830.55 53569.45 72081.12 39555.63 73979.03 75685.33 56767.44 56699.97 55773.93 37168.66 56909.39 79688.04 70692.27 35475.64 51223.41 87157.68 57597.66 87521.73 77216.84 60380.6 44960.65 44173.46 49751.61 65804.19 39417.16 37766.95 53780.77 40959.37 57536.94 60653.64 34371.12 42092.91 46570.82 36080.88 49714.46 64857.99 25939.22 34061.87 54998.23 49701.5 45427.56 43221.69 28317.35 60783.03 68968.6 62937.99 55040.67 55415.03 58464.53 57572.09 48394.26 49659.15 33243.06 45135.11 54880.52 46245.43 51099.83 56021.96 61065.29 87702.99 90605.68 54042.96 50631.98 35405.01 29940.65 70583.32 75826.04 87402.34 77442.98 71629.42 38551.44 49048.26 72336.31 43823.12 33107.14 68742.07 32273.97 59286.53 46061.46 27604.62 100890.4 88786.46 52579.93 67049.66 32866.89 70981.68 68028.6 72554.11 89499.98 64244.12 56416.14 104956.3 40587.02 69293.81 59975.78 94172.67 77175.54 82018.03 112286.9 C16:1,OH FA(1)_2 151487.2 130595.2 123528.5 125789.7 171284 143409.5 245009.7 263328.3 189975.4 325956.1 221823.5 129369 93744.87 157173.8 115797.9 150364.5 161782.5 103043.5 92355.67 115146.3 114703.3 160480.5 142210.8 96380.18 113302.2 145290.5 144208.6 121720.7 145711.7 122075.3 149674.9 103816.1 102810.7 898313.5 726277.7 882083 1078327 1071081 837766.1 1108452 954575.7 775915.3 676194.7 842661.2 822843 787395 876137.4 1092618 1103345 800998 844365.4 676944.9 718809.1 947156.3 936726.7 948481 789642.1 737732.7 860966.9 639743.9 940677.9 851243.9 877084.1 766243.3 552404.4 498841.6 545959.7 602186.5 514754 3732059 994621.4 531781 526782 560273 482258.2 460362.6 489974.3 581364.7 534519.7 452387.2 402827.2 997422.6 468644.5 576686.2 627170.7 471041.7 648897.7 646504 705129.4 439401.3 474169.2 537486.6 115701.4 155960.1 118009.5 104818.3 102800.1 117704.9 155381.5 94960.89 109198 106533 94330.06 128372.9 113106.7 97411.36 632958.8 104072.8 99272.8 108545.6 89810.89 116442.9 84205.72 LPE 22:5 3303.417 9042.168 5044.867 9405.377 6799.707 16007.11 18668.29 13658.38 7445.337 99953.57 5740.73 10067.28 48642.97 7545.465 7377.431 8321.802 58894.93 16158.68 5550.165 3457.571 29922.08 15935.81 9380.844 63910.47 9415.245 78779.29 12012.7 18500.2 8418.616 14257 60768.65 9362.756 11688.92 13012.58 8625.183 21391.16 11741.53 16292.44 15109.7 2375.78 4939.941 8837.875 18403.83 2622.159 8864.456 8856.884 20806.68 2649.74 16130.53 15789.04 5614.241 13932.14 6962.169 2120.992 4767.639 7633.048 8690.753 2485.09 6612.161 11874.99 3870.633 4085.82 17597.6 11959.64 6668.125 1073.437 5340.288 5555.681 7245.642 12985.57 10643.56 8620.822 36852.79 11734.23 12219.65 13224.81 1904.896 6733.312 6516.528 19452.99 40223.19 2564.233 4503.086 15809.42 2313.999 37333.71 12257.01 5191.15 24077.55 22992.32 22360.97 12862.56 18772.03 6253.312 8855.266 12461.4 22942.91 10861.73 3754.342 4538.986 5548.815 20380.38 7294.815 791.9707 2228.288 12331.11 12131.09 18278.9 10510.87 29719.44 32714.96 26207.18 11048.12 C18 Sphingosine 1-phosphate 760186.8 952198.3 681892.3 364870.6 542851.1 374127.1 308006.8 292666.6 302396.7 328891 446521.9 439020.1 243671.6 384947.2 419950.2 421163.3 499770.5 298299.4 518564.9 543661.1 443394.5 524030.9 491043.1 237503.4 407979.7 578566.5 450024.8 298226.8 396957.7 466550.9 398494.5 476706.3 531638.8 487613.2 321499.3 408579.6 454500.2 555905.5 292735.2 297154.6 389400 420220.8 333311.5 430981.6 320379.4 374255.7 456059.1 344544.7 461787.6 467262.4 238953 284826.4 402693.1 387323.6 425266.7 333582 270861.9 403948.4 566949.1 451367.5 435801.6 431801.8 471451.4 412373.4 428804.2 408067.9 312904.3 417058.4 462000.2 418474.8 447119.2 351660.9 560790 598727.6 645462.1 417952.7 346305.5 306109.2 206950.2 481871.3 474210.2 586568.9 540428.4 575270 384557.6 378070.9 570490.7 389562.2 253722.1 409935.1 259358.7 428655.1 402712.5 343838.7 690711.4 662400.1 396255.3 375724.1 307326.7 501477.5 559173 589205.9 574207.2 494555.7 410894.4 668750.3 625103 565359 457712.6 660842.6 451490.4 566311.3 757586 C18:1,DC FA 1184581 983249 773129.7 1182420 1220410 981671.5 1126722 1451656 781795.7 700440.8 2458392 1018963 1142122 1236871 909355.4 1010397 1437840 1137664 1285621 961668.1 919432.7 860610.6 975880.9 1307264 780100.3 875851.6 1427702 1452990 1629078 836957.1 649989.2 1920492 1387457 2145187 2431189 2166259 2111582 1287974 2101887 1460698 1449955 1865241 1957653 1390170 1562678 2264986 1561384 1744022 1599027 1574199 1561064 1360931 2120426 1957905 1610801 1692790 2474749 1686755 1878945 2088077 952407.5 1549862 1435171 1377748 1155516 1421574 1695091 1502401 1668923 1860976 1297491 1998942 1214018 1394035 1715531 1788802 2593488 1354031 1929304 1499058 1598378 1896038 2026411 1576278 1648282 2346773 1995031 1083025 2310347 1865382 1650205 1821928 1090625 853093 1015968 1752561 1213470 995315.5 2253398 1255518 508401.1 1046896 748483.5 643481.5 979011.4 698614.9 546579.3 970371.3 1217478 1020279 697857.5 1257033 669193.9 C12:0 FA(1) 238895.8 244314.9 216402.5 221786.6 376573.5 213337 277517.6 233695.8 300512.3 141872 161137.4 405484.2 122523.3 219030.9 194010.8 313602.1 312283.9 214713 173954.5 155408.6 196417 555000.4 222059.1 116042.8 180204.5 399098.6 229495.3 198310.8 144296.5 319610.3 181723.4 271255.5 153306.4 431116.5 331111 456327.9 677401.8 469019.3 271269.6 297738.2 300439.8 344956 261083.1 273160.7 419991 380955.3 419949.3 596929.8 647940.3 503899.3 326312.5 320487.2 274014.7 453561.7 727741.1 353089.6 229206 281821.4 409089.4 207024.7 417351 279337.8 504414.5 304241.7 327292.1 291362.4 309274.4 497724 283016.2 395271 633323.8 434397 295768.4 312031.3 268244.4 266596 276348.4 329213.1 381587.8 255507.8 540497.1 478230.2 216955 355231.5 718217.2 375501.5 567629.7 435034.2 387393.2 288980.2 427220.7 371443.6 259898.3 192852.2 236907.4 181901.5 230380.6 253091.1 164593.6 140061.7 203222 159119.6 200386.1 203689.8 171314.2 183087.3 220012.4 212614.9 178364.6 260520.1 149832.4 176832.2 136863.7 Pregnanolone sulfate 839996.9 758319.7 1127379 2579091 1093097 1659515 1364519 1687001 1000529 585329.5 2185997 2000206 2282107 732312.7 2898855 1028700 1174656 1806615 2409105 1804429 2501523 644763.6 490060.2 2130762 2798695 1053411 3040466 1353435 1145641 1498980 598499 689969.8 3060120 1350293 2054316 1016400 849824.2 555722.1 730940.2 788314.6 839319.5 2952861 2676547 872399.1 1451433 949761 613045.3 2435627 439967.1 951625.5 1088856 1428680 1866391 458010.8 772569.8 2552438 1266578 1747994 2947370 2276473 881749.1 962381.1 2425721 607959 464736.3 1607598 496943.8 725456.9 1213119 735311.2 102197.8 816164.3 748325.2 836136.2 536142.7 2410050 3402481 2367485 3153731 537786.8 1861766 718861.5 1644528 606248.8 1029555 1594828 906696.9 1624615 1277104 1379888 1860158 2554484 2528807 2786434 940251.3 1438877 1800200 2538376 1766768 490703.4 1117268 4070549 1065508 3306850 3057456 960014.1 238136 801974 2577620 2807939 1878839 1454501 791919.4 C12:1 FA(1) 25469.98 46217.76 48604.21 49919.59 160575.6 78021.18 88779.73 96114.94 67181.46 17799.41 72274.63 82598.7 65534.82 29506.34 44419.88 79033.66 71487.32 52349.8 32507.54 39794.38 61350.27 94767.11 64986.96 59124.7 28215.76 226714.4 59989.41 45089.44 143635.1 49121.78 51263.65 40359.32 27501.98 94210.17 79602.94 74212.19 162187.1 112527.5 33608.07 53262.37 78350.93 63570.88 97389.57 67292.67 76570.16 65243.25 61110.08 124101.4 174975.2 28630.26 69436.1 48164.77 46431.83 63430.11 68028.03 37593.45 73945.98 22446.96 62402.54 12169.22 81729.52 63515.01 97743.44 43187.04 45517.2 63660.99 77809.17 24720.22 54919.14 119792.9 43524.16 44226.61 78816.63 72137.25 45891.32 34449.29 52633.42 82203.63 87828.03 29582.01 42197.19 80117.16 31778.18 88650.33 58596.6 36490.39 78519.39 58240.87 74308.03 31841.29 87969.44 43248.89 38998.22 22605.93 87686.21 45147.4 37130.33 67601.09 172216.6 45301.87 35675.9 23488.99 57437.46 76932.83 52929.78 44951.29 241.2382 26419.1 25085.45 45019.65 65743.31 44360.48 32159.31 all-trans-4-Ketoretinoic acid 37435.05 30237.41 29984.45 30452.73 32302.51 28580.43 29818.79 22584.54 27123.6 29217.11 28132.28 32735.1 24687.35 27933.05 32688.41 34986.77 33837.64 29274.87 30212.73 27138.46 28370.42 40060.99 33956.29 24154.7 39543.32 31036.35 27642.18 32368.55 29610.18 25927.09 34972.77 29788.51 28333.21 27592.12 22775.08 28508.51 28296.96 33237.03 27504.35 25106.94 28228.87 25210.35 24748.83 27663.31 28002.4 29497.44 39968.5 31287.3 36220.88 29566.76 35876.74 26954.09 25377.94 27575.2 28276.27 31425.51 26384.39 25911.88 32076.69 24313.69 29695.25 28593.73 25837.66 49953.78 53436.37 44594.03 52733.79 63415.51 50372.87 56481.57 49751.45 44792 57107.34 63854.05 47541.62 42987.92 41787.73 45862.82 46758.23 44929.14 44315.14 41755.68 42225.28 49170.66 63496.14 45014.54 48924.19 44776.87 44655.53 43959.81 41750.55 46657.73 47729.09 62363.73 40681.39 48309.53 40448.34 38281.18 54846.63 42933.46 48581.68 44212.82 44032.41 48171.1 45237.21 42198.6 20857.66 46227.05 43157.12 37278.78 46111.19 55662.19 42905.59 C16 Sphingosine 1-phosphate 221238.5 223155.7 135027.4 65359.27 109421.9 75804.55 74907.81 69334.08 70770.93 60140.76 74825.53 66861.17 53942.56 107231.2 58499.66 78033 90717.24 60570.92 95247.79 83685.68 93606.35 157532.8 98975.77 60830.28 66915.82 83715.46 70842.18 97229.88 75867.14 92398.93 106781.7 128053.8 84415.36 72621.19 67936.78 109339.2 96508.24 128963.3 60176.96 79854.42 82264.14 84004.89 76983.33 85331.8 71101.72 73633.94 94642.72 35324.67 107399.6 109005.8 59323.94 70643.65 71004.65 80563.29 105284.7 57455.66 54214.58 79224.61 61077.69 74454.77 76248.16 84865.15 73848.12 90582.92 75694.5 91134.74 73859.91 140250.1 86642.99 95560.04 102450.1 86446.94 111707.8 115267.6 116569.4 73737.45 44984.61 49459 47441.05 106583.6 70564.84 104116.3 82515.85 125493.5 122267.1 64282.24 133004.9 84186.46 77141.95 104741.3 76166.83 71684.74 80528.8 49606.21 112116.3 88304.23 67444.74 56598.61 60759.66 105587.8 81857.08 70554.99 90714.53 96480.32 69550.92 80765.84 63475.95 132676.2 74862.55 91425.54 97229.99 100116.7 124377 Deoxycholic acid 3-glucuronide_2 109012.2 118684 104668.1 70157.24 83115.24 104928.9 76113.22 88655.87 111378.3 61078.13 95613.29 60652.66 93760.3 208685.6 56792.07 43865.42 147257.9 111236.7 160237.7 82973.22 164117.4 99235.34 77398.14 102776.2 70909.81 50407.49 104786.4 66893.37 217223.4 116094 98748.55 233900.1 86269.45 55239.48 87233.22 43348.81 39610.71 94174.17 302875.4 149560.3 219073.4 82735.23 104302.7 177136.5 69625.59 62442.26 130786.4 81144.3 72560.19 64197.13 81755.48 125472.5 79141.61 90972.75 55492.18 82120.38 191960 61166.23 41326.38 87283.72 135774.2 205039.6 111333.1 71813.21 79644.63 114994.7 67669.69 79126.35 177988.5 94628.8 37574.19 92777.37 126210.5 90024.6 188377.9 75526.62 95122.66 54236.29 68039.83 92061.98 134909.9 84886.81 71883.85 49085.35 68792.65 149602 153890.1 87182.05 85501.72 76344.03 122174 58123.6 47017.85 50860.96 119140 175966.9 114726.2 68192.38 271003.9 208887.1 124377 73032.14 117464.6 142221.1 87583.75 113958 5141.214 97892.41 70225.21 82806.56 149996.9 168385.8 166227.8 C14:2,OH FA 29704.7 60570.12 37928.34 72107.35 108188.3 93290.91 78095.96 74699.57 59099.45 36194.45 109381.6 74293.09 77191.75 36278.59 41369.27 67424.36 66928.01 57046.74 42123.19 60187.93 81332.78 69701.69 58739.39 64809.9 24492.64 110098.7 37921.42 48174.71 86996.5 62121.94 58886.21 50501.77 34711.83 66788.86 72207.3 47678.44 131861.7 83827.72 47866.61 158667 178600.9 49969.91 88400.81 169278.6 60665.74 39844.66 96635.9 128015 90854.24 58586.58 116965.3 62630.99 66395.38 90797.5 45533.42 27213.92 50529.77 26669.69 64239.86 32164.74 64925.36 120988.8 53773.32 49437.74 35512.54 58584.22 64499.97 38635.85 44506.19 105198.8 35926.99 89404.33 153965 86145.26 53811.34 66906.49 98592.67 149386.8 72907.65 37585.07 51835.18 96110.01 70097.5 80142.95 55129.92 51857.08 82700.93 41144.69 52962.68 53132.96 80263.28 87874.51 71206.49 39323.26 77477.22 40929.35 60665.48 185240.1 109076.4 39540.62 45189.11 51842.29 60975.64 112305.7 37950.18 53372.75 21272.22 23351.78 54977.95 34983.59 103164.8 59225.74 47311.12 Dehydroepiandrosterone sulfate 5732543 6580653 11644031 16518309 9963185 9675921 11442271 12200675 9013015 7052448 12651956 15750991 15281992 5926110 18614334 9815446 8095265 10766943 12714804 11565877 10252810 6315924 3903289 16479033 18224253 11013925 19241281 10172709 6008822 8903325 3666772 6790576 18176433 9916119 13517599 6167210 8043122 3672836 3694082 3799434 4280254 22064510 17454757 3761166 10260036 7914216 3141974 19718407 3764602 5807228 15943261 8094476 9653465 5255477 7232258 15845497 5165744 10611120 17557192 10863410 6641412 3574775 15636973 4032374 3035886 9642473 4197165 6201859 5084800 4071303 2080722 5775240 3914591 3943223 6327026 11553919 21543061 16497639 18268726 3555716 15703397 7067344 11236055 4555021 7644011 15552445 6313376 10170219 8100795 8610405 10162454 31971281 32546666 14302500 7753831 5534062 15399626 30780228 7379077 6748723 8211454 22003920 12104386 29962868 19119789 7452695 2192692 7374029 14108508 18423039 11857826 13200675 11341070 3-Dehydrocholic acid 51177.52 6684.571 104084.8 7377.195 15179.84 6770.875 18076.47 19869.79 23088.6 14711.89 14433.7 10077.33 7297.665 18600.51 40594.05 4929.782 2996.583 77923.88 24378.79 28254.87 16927.28 18570.81 34377.53 13004.63 46990.04 13971.73 46730.88 22615.84 16278.55 3195.688 1806.081 20771.36 30825.08 23552.77 21005.36 3291.134 7193.539 15059.85 17142.76 27847.56 14472.27 52568.48 11008.36 4765.356 37206.38 14898.19 16763.32 21092.91 10718.45 10955.25 44320.07 3079.942 30747.54 3244.138 5779.277 50010.76 25987.04 12832.66 31614.47 23715.32 33397.7 4101.777 1898.492 40313.9 33861.72 59790.2 19014.83 18632.34 14462.17 7038.303 2802.148 11234.56 19262.39 5954.28 70253.55 50200.41 7051.924 3923.538 36992.08 33479.85 23874.02 5591.554 22070.2 2012.219 21209.7 74869.19 4574.012 51478.91 6817.554 11710.73 6970.288 3316.068 7956.391 34996.58 19452.6 21231.15 21792.25 10125.03 7926.742 77543.54 24626.57 24958.08 39758.51 87622.51 35984.95 31530.62 1645.585 2609.358 27708.38 5668.928 6789.088 96327.11 61244.57 5alpha-Androstane-3alpha-ol-17-one sulfate_2 295953.3 365378.4 803524.8 907308.8 312126.3 641449.4 658216.2 674792.8 594297.3 311696.9 687261.4 912140.7 870165.4 260409.1 733221.2 779916.3 469502.2 580242.1 706738.6 613152.1 582240.1 402970.5 239274.7 1025077 637579.9 494946.2 605793.9 536613.5 309466.1 631301.2 204838.5 253615.2 666668.6 484019.2 747474.3 320104.3 673686.9 239059.7 183549.7 191649.2 195523.9 1279801 1005452 166528.7 606332.6 594772.2 168658.9 858249.1 177571.3 382922.2 699957.1 560093.7 563215.8 480169.2 552469.9 604324.4 279328.1 592307.3 734140 593792.9 269477 164606.1 824669.8 243631.9 198246.6 595115.3 266006.8 291110.6 261131.1 225387.5 243913.4 338959.7 224552.6 224995.6 348854.2 683280.6 1064448 780256 662619.6 201637.6 857053.5 527463.5 627417.2 281102.1 404509 787933.3 314482 691937.7 356155.3 505862.5 681773.5 1314297 1414114 584461.9 261560.9 285327.5 890843 1234413 412059 387181.2 349788.3 892926.8 1017184 1729210 631781.4 305473.8 180172.3 427497.8 850980.3 987675.1 767742.1 672112.1 845634.1 5.alpha.-Pregnan-3.alpha.,17-diol-20-one 3-sulfate 12391.37 6690.9 51317.7 23324.8 8204.462 11958.95 15079.77 15258.07 35346.92 2755.42 9508.978 21666.92 21264.86 7827.487 51341.78 22871.78 21235.64 14366.56 23037.97 8532.395 26336.76 8201.899 10807.99 17187.13 55179.52 34630.65 42344.7 16609.67 22447.49 9565.265 9761.121 7142.13 57692.15 28254.4 19554.66 6405.784 16007.03 10031.3 9755.314 8954.314 7679.678 32914.57 25118.68 12076.19 38024.37 19113.3 7381.408 36447.99 7631.489 12384.11 15026 12587.17 11997.34 11276.13 22315.07 43623.12 21600.11 15526.09 19078.68 8553.851 18802.63 9397.842 11815.32 7117.07 11529.33 52959.94 13723.16 6951.596 19126.39 8186.802 6102.89 16196.95 8710.282 10119.51 12316.64 9420.509 18496.76 25019.93 48148.5 8139.97 13146.1 19009.74 7951.707 13246.66 11459.9 19475.12 6160.939 49818.24 7919.057 17889.1 14022.83 9646.954 11376.98 11850.52 8382.867 17834.86 15432.2 12333.39 29440.35 14294.92 24657.23 22656.83 12699.14 46958.71 51504.48 20725.85 5043.459 4481.204 10201.55 17303.27 14639.8 15072.35 12004.29 C10:0,OH FA(2) 120239.2 278269.7 74899.15 78483.68 82521.64 60528.64 65542.34 58890.84 93446.95 52699.03 179082.5 95245.24 60648.75 71056.32 98419.59 75130.88 117800.8 113790.5 118171.1 74015.74 94168.93 128678.4 61306.5 65901.66 57010.58 124150.2 102416.6 117182.1 101342.3 70843.43 192899.7 69027.67 117926.8 95069.4 74838.01 82007.03 115781.7 70886.7 83692.3 70134.02 91094.41 80641.43 45036.7 90319.43 83820.24 116233.1 115810.8 122673.6 64149.07 66797.36 245862.5 62885.96 117035.9 76640.8 76420.53 53994.79 97323.34 75661.02 81692.48 152667.7 59711.92 87561.51 70435.86 76841.34 69941.04 160274.4 71478.36 162365.3 167496.2 99053.84 79741.03 58828.03 119831.9 97556.48 77242.51 104814.5 209330.1 127511.6 75933.49 124676 92174.27 69132.53 209967.6 82586.39 153116.8 313288.5 135633.5 81323.03 262173.2 76573.6 87201.5 125999.2 92764.51 82213.59 104623.7 93919.51 119749.1 83482.21 88003.69 67529.68 85132.67 76739.23 84686.64 59210.29 96052.62 77501.08 58682.69 73705.49 162659.5 61782.73 118460.2 225272 72983.5 Glycocholic acid_3 22227.07 23602.95 33926.85 12644.68 27322.45 31449.62 24712.63 25745.16 31340.21 14515.93 22716.91 10260.45 23571.71 35712.59 12858.32 32241.23 35933.26 26060.76 33180.95 17751.63 26271.27 27067.4 43195.62 58982.41 5350.247 46697.78 59262.62 34854.35 16828.52 10445.09 6876.074 38902.9 57460.93 36592.77 24966.38 4701.789 42443.11 29949.66 82816.49 29178.09 24501.15 41698.88 53729.23 92415.42 16514.95 24591.92 19762.21 20008.15 45127.32 9397.162 32150.94 25908.5 10980.85 1634.633 40254.8 23186.63 48881.03 34813.26 13581.67 13101.21 8867.764 27673.34 21784.02 27755.77 28465.1 22342.4 43129.27 54241.45 43318.3 7716.803 36096.64 12534.97 16612.82 9456.389 7205.735 7182.81 31281.93 28726.62 16647.32 40290.34 26112.94 5941.373 20674.36 34933.99 27929.18 19250.91 26634.76 11249.74 27772.39 19372.48 39994.24 53112.77 46986.48 6310.263 22095.79 39634.7 5885.134 22948.52 54819.04 23217.66 8434.635 3174.615 7933.081 8831.765 40543.48 10226.57 3635.478 9283.058 2365.011 16395.16 13271.25 18644.4 10742.78 Tetradecanedioic acid 68948.42 71372.76 48261.24 122160.5 239355.1 99334.17 144378.9 167185.2 227335.5 103698.4 182507.2 272488.1 147919.5 239937.4 70103.63 93932.82 101481.1 43941.53 37269.87 198986.3 115648 201951.5 156301.9 149080.1 124528.8 117993.3 86745.08 98377.56 32586.25 141050.7 79168.04 203491.1 110684.2 91459.17 155431.3 168893.3 171528 77587.3 85743.02 123898.4 115317.9 101244.1 71662.04 95753.73 75144.6 92241.4 151998.2 164468.1 74405.71 151362.1 144387 113854.7 67670.89 65305.8 144220.6 78284.57 88416.46 108338.5 112779.2 69751.88 96283.05 75113.5 96297.59 110286.5 63077.79 99686.94 69036.78 126728.1 56869.18 1038353 228453.4 101547.9 57870.85 62844.51 70990.28 57868.16 79374.32 58147.26 69739.93 100123.9 151405.7 156675.4 54458.1 71022.17 93668.27 147164.9 79182.98 193432.8 256310.3 61769.95 147011.6 104712.9 39062.23 39341.27 81142.47 65574.09 36862.07 71899.65 35800.77 61015.3 95662.41 33636.53 33869.06 47103.21 34191.68 56194.97 71866.35 95791.07 43147.41 82650.33 40400.33 81814.73 87659.01 Tetrahydroaldosterone-3-glucuronide_2 32693.05 44208.44 77036.17 54038.74 31440.59 77594.16 35564.14 42970.07 76518.62 68390.43 60594.14 50807.5 57739.26 42310.69 40073.01 42107.09 56025.56 99636.91 55454.27 80726.33 25074.82 34109.77 66216.38 49320.27 47687.24 51471.51 50966.7 66823.88 87172.77 84068.2 90098.53 39743.71 47424.2 53886.76 62931.08 68684.7 44618.78 29342.8 83742.23 69798.4 66915.23 70381.13 54742.68 82061.62 77248.56 46627.08 87677.6 40830.03 20615.42 47826.26 61836.38 67412.02 133659.9 36609.65 57935.98 31810.03 73774.9 42464.37 76037.92 155234.8 52567.9 69717.82 88162.51 32470.26 62043.58 142665.6 56634.16 36488.33 90396.63 64422.76 21895.52 31065.73 96935.31 103713.3 83290.03 157100 76223.49 58498.73 50825.68 24274.16 77212.06 76828.9 62324.32 35696.53 38555.8 61833.5 38496.19 103180.9 67117.3 49824.06 81708.92 114179.4 99953.8 63199.85 46535.44 68057.87 71744.16 89528.29 67187.08 89290.7 71908.05 64913.36 100562.8 56386.16 40464.26 44447.94 21964.36 27822.14 96879.69 104595 94906.86 38889.15 77808.55 Dodecanedioic acid 66562.97 61965.73 55617.31 74447.02 73928.68 63143 66451.05 61472.5 63060.07 60085.18 65762.65 81017.17 68895.09 70062.98 62238 64450.63 73219.89 57958.63 48514.18 64318.91 67903.22 80749.37 73870.82 71508.4 65160.78 78615.81 55351.42 63163.54 47758.36 60266.72 72780.2 64582.82 67717.27 61169.81 62890.66 61164.48 94998.35 74576.34 56015.44 95889.14 87328.3 57100.39 59176.09 85702.23 64734.3 59782.72 87858.32 74960.02 82520.15 67191.35 85481.93 68579.39 64899.11 80623.65 65833.64 64293.21 55455.27 59745.36 85693.43 57682.75 69689.86 85424.26 63333.55 73011.36 65860.06 76207.48 72945.46 77540.18 60768.14 95657.65 75454.71 78067.92 121226.6 83577.22 68727.16 69078.25 77693.08 84340.25 85516.94 70829.12 80993.98 91569.38 58921.33 78564.63 101292.8 59990.79 69491.44 77075.76 63965.5 62643.9 72381.7 71590.7 64167.11 65726.91 73423.13 49952.64 59828.95 79755.58 61157.29 55582.48 64188.4 60322.77 57070.41 64209.14 55843.58 66904.44 98170.05 49443.89 60998.63 56048.9 75896.81 53204.83 59986.41 Caspase 8 Substrate 1, chromogenic 33620.08 29151.46 30066.75 29317.87 30714.43 22148.06 29089.41 24496.17 30722.52 27483.26 30382.36 30769.17 24228.71 28920.97 32344.13 30551.22 27975.33 25732.32 28378.51 26469.85 29305.72 37632.15 33565.37 19969.53 26441.81 26100.92 24432.93 27992.95 28920.82 25138 31740.48 31514.29 30480.5 23769.8 18996.69 26289.29 27523.79 28950.44 23845.34 21461.1 20567.62 21840.55 15075.2 13940 23797.22 22911.25 24431.93 22384.36 25430.24 22375.7 16988.34 13103.98 21622.72 26860.57 25079.2 26138.73 20105.59 17335.74 21469.63 17559.52 28993.24 21958.68 22640.51 27858.79 35685.83 28610.73 36818.16 45324.97 33455.27 31853.59 33008.98 31398.86 33475.1 34031.77 32528.69 29766.16 26908.59 29714.89 27797.85 22329.21 24169.98 29108.43 29146.45 31899.38 37313.33 23559.31 31613.17 31701.7 28755.65 31590.48 28421.91 30660.11 31630.46 21135.39 27983.23 30668.55 28677.45 27373.59 24265.51 28433.11 33649.4 25236.36 21204.07 35442.58 29701.23 31612.2 16506.22 33629.07 28973.72 25097.23 25116.81 27552.75 26600.07 C20:4,DC FA 479553.8 1379113 4961.541 364060.6 371.7645 144592.9 82552.11 31496.14 2416.519 18043.5 86386.29 235765.5 23541.36 2301047 593618.1 115930.8 25150.5 35425.26 3630.14 49200.97 427267 376717.7 544.1796 54487.21 789307.3 1752.524 658344.1 124853.1 2540156 202085 310476.8 4584348 709690.4 10709.64 16442.63 87625.12 41392.31 2881.5 40190.4 365.692 312.671 12250.71 32951.26 185.2317 4321.706 73936.8 171301.9 65842.11 925.6931 27821.02 978.0309 171566.6 8856.862 51659.94 73311.01 536068.8 1417113 834.9628 333514.7 24678.64 1129597 363.8818 35321.91 2106.079 413.945 272.9245 100.1134 479031.6 618067.6 241415 75114.99 169212.4 240595.1 240062.7 50338.62 26030.59 1217.814 751158.8 480224.9 605.0326 189647 21952.23 23372.79 947.1989 527915.2 68460.17 1363239 171.3285 13662.27 50644.34 183938.8 116818.2 104926.7 497413.5 2547.185 1450177 204587.2 54745.58 3215130 54035.38 943933.1 583978.6 79853.57 150261.9 664894.2 499723.7 969.8981 146989.7 44860.19 24090.27 253732.9 160747 49809.99 Phlorobenzophenone 34671.73 25271.13 22325.32 38290.42 28232.77 63944.09 48514.17 39288.03 31263.52 139445.6 32525.97 88314.84 94889.12 143244.3 37163.49 42281.01 288983.4 43156.77 83921.85 26187.27 122402.7 294812.2 29804.77 271876 38683.58 60440.69 634902.8 56322.42 21197.63 43779.63 30847.79 117282.7 629351.5 133257.4 42695.45 80214.77 41043.69 504002.4 174421 352151.8 31482.4 25294.67 22073.06 33856.88 78901.04 52431.26 99740.45 36659.28 209342.2 871741 68639.88 98445.83 41584.39 143416.4 83180.09 51227.54 22582.59 582678.7 51110.91 110005.2 56725.38 28446.36 39470.14 320080 120048.4 175248.2 50840.28 72373.52 31405.16 211729.8 272818.7 39464.01 30855.34 71790.65 142003.2 30813.12 83143.84 119860.9 41414.69 248956.4 29098.09 34185.02 80339.73 323324.7 67056.54 59198.02 539573.8 156775.3 400189 275675.3 92543.64 35825.09 98816.98 183635.1 47271.78 32673.92 33418.23 115803.9 58663.24 911985.7 419906.4 336356.9 200834 62742.02 39943.03 493885.6 137746.2 42123.31 44502.08 1391147 352211.5 68643.18 231597.8 3beta,16alpha-Dihydroxyandrostenone 3-sulfate_2 13811.46 11117.28 84177.59 4946.77 40454.4 35608.99 16994.67 21271.28 52838.12 7289.73 19412.68 7190.631 35210.2 4148.937 21600.34 16015.63 8572.849 18979.52 24852.63 19435.8 6818.751 9026.942 17492.19 32309.11 22420.28 36989.65 20799.08 24564.14 16421.27 19326.16 5512.593 10152.25 38017.31 38259.53 24071.9 7655.095 7041.915 2208.976 17281.78 21817.55 21245.49 37003.89 41302.67 26707.4 52341.18 7198.112 5677.106 18084.36 2739.588 5178.008 25893.56 37821.92 17988.98 9878.442 16030.16 23676.73 16024.43 22845.73 18501.04 17839.69 10131.1 22326.94 14181.93 1605.964 18696.95 68860.1 14190.63 9372.29 9501.56 6647.843 2055.882 9167.729 7675.699 10304.41 11260.51 17976.05 13493.23 15648.55 19117.05 2300.974 11906.65 17578.33 18137.43 3719.631 16084.37 21220.2 9403.102 57532.87 6369.492 7396.539 35930.59 48825.57 55793.97 10256.51 41892.16 13150.62 9333.102 46345.61 22490.69 20145.36 11003.39 29978.53 22346.22 38848.91 20392.73 8343.584 750.7093 12481.24 18927.88 19582.92 43243.98 37087.26 26165.47 C12:1,DC FA(1) 59835.01 60538.31 62470.09 40643.73 124012.3 127185.7 53699.84 56601.19 69753.17 55146.42 122954.9 56478.77 184199 87992.01 37923.54 77661.09 116074.8 116870.9 35039.17 92336.57 34835.97 52932.85 47713.57 121556 42168.62 63550 41678.83 106374.2 28350.15 98296.98 127322.9 130642.1 141157.9 40235.53 57907.34 119345 108603.2 54164.09 35953.21 130854.1 64250.84 68272.09 34052.94 73228.91 92444.03 74503.61 50513.87 55096.46 27704.35 35937.05 91787.39 72453.78 104178.4 52947.38 63226.55 36646.83 39184.44 65463.73 44988.28 92217.89 47338.48 95834.75 40968.94 37413.49 42736.5 114690.3 59809.97 68784.58 37078.02 56608.33 70879.39 54050.08 57474.26 42348.65 67395.17 134916.9 68437.01 53175.42 53267.5 63999.7 66724.78 67075.05 58955.43 50317.02 49936.71 43555.24 32108.95 78086.97 68488.43 62813.77 68629.5 121051.7 49229.07 30419.78 58567.28 33778.39 30523.29 52455.89 41433.6 175679 60084.07 42321.87 80919.86 63096.8 39768.97 48368.82 48180.84 74528.24 84506.3 55177.71 154587.1 56855.56 41609.21 m-Toluic acid 51214.38 41293.86 42155.97 41018.17 37841.06 34916.03 37978.95 31279.57 38053.67 38069.55 34573.53 43847.5 33686.47 38160.35 43422.33 41195.33 40396.19 39630.38 37512.13 36317.51 33946.26 50383.83 44785.67 32976.51 41138.27 40772.06 37779.34 39898.29 40034.53 32653.98 43094.76 39388.5 38135.5 35169.38 29874.62 35023.62 38184.48 36600.63 36984.42 33240.79 37606.14 33352.11 31113.79 31755.78 33463.8 34250.38 36967.34 36013.38 36495.74 36108.92 35325.09 30293.41 32089.72 36089.06 37506.68 39358.38 35214.73 34710.57 42210.22 32675.45 42581.9 36918.17 32662.31 55595.49 67469.23 55439.63 62926.69 79091.37 60713.83 62830.05 57359.07 54475.56 56743.28 61480.27 56260.57 52637.63 53357.05 57873.66 60454.46 54411.27 51625.82 54399.54 53804.48 55699 69854.97 49546.47 54428.59 52371.89 51531.28 53024.79 48321.76 52307.2 59838.76 60534.58 48849.77 57426.37 50802.47 49362.69 72451.25 54263.37 67169.98 63158.17 57823.87 62733.89 61998.71 52501.23 53130 56417.53 53733.52 47387.46 54952.51 57699.41 50709.74 C8:1,OH FA (Hydroxy-octenoic acid)_1 29706.98 22996.17 28439.69 28795.28 24916.74 24549.58 21973.28 21613.4 32221.58 25910.4 20642.49 25440 23907.33 38585.61 31948.21 33616.09 24856.75 29014.79 26204.53 24355.76 19134.17 26737.9 27121.74 22301.41 30442.95 28058.76 29942.6 28007.62 25019.57 24733.91 26545.18 40229.14 34693.15 20194.3 20390.46 25631.91 27250.21 22754.12 30686.06 28875.62 20749.6 26598.62 18300.45 20731.29 24749.09 29343.07 20449.19 18935.88 23387.12 19401.76 20367.55 18857.14 27016.55 19670.24 23596.16 22106.4 19133.13 23349.62 22441.1 30872 26368.06 24532.83 16145.93 21153.25 21626.84 33574.57 22224.45 28665.7 17276.24 20407.09 23124.06 18089.21 22694.24 22878.63 29073.79 31775.78 23833.22 20702.5 29232.57 35050.6 22092.93 17560.12 18520.04 20922.28 27980.94 23410.69 23988.08 28629.01 22071.28 20686.62 24218.94 27276.41 29109.95 33466.45 22120.71 21622.61 23527.14 26072.33 23325.81 39373.64 29602.74 22590.31 28732.52 21641.06 25771.58 24850.81 146814.6 21273.69 27426.58 19970.98 23163.02 21413.08 24431.28 Flurtamone 23072.55 19855.18 17236.68 20058.7 19136.51 15764.28 20764.81 16791.65 16197.68 16732.54 13512.08 17779.73 13840.9 18542.06 20744.9 19400.97 21266.14 12480.32 13283.09 15024.43 15774.83 24717.44 19580.94 12249.98 16414.81 14926.93 16138.39 16078.83 13531.34 13183.1 17323.97 14864.6 14236.81 23944.57 17618.18 22354.47 26022.49 22454.94 22565.55 18600.42 20113.02 20748.02 15219.09 17285.43 19997.85 19291.57 21192.68 20104.76 20100.3 22098.96 17176.68 15827.57 17225.44 20051.19 21170.55 19669.67 16428.36 18439.8 16546.19 15255.22 20275.38 15265.62 16494.09 27408.39 24165.28 17805.97 20328.43 29800.99 19853 20953.85 20215.09 16914.52 18009.85 20638.83 16727.8 16034.35 18305.64 19349 20456.06 20813.82 15105.4 16347.68 16799.65 15993.93 22365.45 18281.83 18119.34 15565.58 17106.34 16929.48 12912.71 16884.98 19627.86 12089.35 23490.69 25224.59 21376.17 22481.43 20141.28 15683.37 22066.5 17553.47 17228.78 17667.73 15277.08 24156.56 10269.91 26725.7 22042.27 20620.15 15612.82 18479.7 15010.91 Puerarin 38999.99 35705.25 35136.12 33116.28 35884.77 26917.38 30802.05 26022.06 38459.58 31509.67 38327.58 40444.96 31869.66 32602.09 31111.69 33135.55 30211.97 28209.6 29125.5 34666.55 31771.69 40232.58 44654.16 30222.15 43511.59 36328.56 25896.9 33248.8 30949.96 32034.53 38482.11 36876.57 42207.22 16011.25 16438.54 19254.38 17439.73 11795.89 15268.1 17118.15 15546.58 18546.91 20303.91 18372.27 13892.88 14964.29 21366.41 14795.5 12955.19 18728.86 16815.36 19771.11 15443.44 12654.66 27756.73 10820.21 16038.1 17060.57 3521.731 22494.69 14507.32 17873.39 18280.7 15830.63 28341.79 28298.02 33462.45 34932.3 27165.45 25530.72 31507.21 29800.21 29144.83 31181.96 28670.47 28482.67 28273.59 32207.55 23071.74 23598.05 26442.67 29508.06 34056.96 25363.62 33920.67 14952.77 21465.08 25379.56 25813.18 23482.99 20302.5 28616.52 18517.46 13101.6 9739.629 10147.13 10581.32 10725.83 18008.71 15022.53 18491.5 14421.34 8058.475 15787.65 10086.22 10916.82 6329.419 14711.09 12653.92 12589.83 13231.28 16069.79 9108.322 Methyl-4-hydroxybenzoate sulfate 21365.75 6075.297 18493.62 7019.437 53994.19 202312.5 43925.4 13405.91 20220.1 849.6096 480.2732 335.4045 12897.85 14638.16 7965.564 2857.243 13774.82 10252.18 10929.75 3977.74 19903.75 37200.09 569.4812 68979.58 20132.16 572.7685 502.7651 13720.7 17521.55 291832.5 143065.8 75971.97 657.9323 12161.58 10582.43 3681.508 7541.739 34447.62 2198.038 5072.495 11959.9 4499.178 2453.798 145925.1 32477.63 10762.57 46048.03 815.0088 50685.78 4265.921 16480.38 222974.4 15442.4 271.321 100015.6 1075.741 30163.12 1646.295 1391.429 2157.113 136.5448 51927.82 22.68032 52612.3 458.3861 14550.62 1545.777 21997.81 17584.43 38265.35 16009.53 5986.601 43176 55572.73 3261.898 1208.542 1937.749 4013.316 517.3811 64017.84 958.1963 49417.77 1570.304 10067.2 82384.09 1517.805 6186.948 2908.135 1647.023 4762.625 339321 894.3209 1276.348 6459.605 35591.2 18640.3 2573.34 1161.954 38784.75 13032.13 625.3603 5996.941 1038.656 9178.373 523.6368 260.0362 161.5875 808.9447 8513.828 326.3889 428578.5 6528.087 755.7126 C8:1,OH FA (Hydroxy-octenoic acid)_2 73066.25 60045.55 56437.18 72986.87 70778.74 59630.28 63165.19 62193.69 67711.8 66147.97 59538.65 82623.45 65125.51 73043.14 66181.71 66242.1 68641.95 53532.21 48616.09 65277.81 57512.32 82272.17 72604.89 57456.14 65964.86 62778.89 55845.81 57861.7 48548.2 56222.18 68266.03 65847.9 61681.7 51406.98 50079.99 64814.33 65638.15 58046.93 52841.71 51657.75 54838.28 53270.52 44161.1 50981.88 46953.72 58493.54 63264.43 53624.64 55619.62 57199.94 54643.82 46837.09 48552.92 54753.32 55724.66 55704.03 47439.79 53776.94 58920.73 49977.25 62447.44 55736.25 49908.55 64161.13 62526.69 70164.62 65007.04 76375.4 57659.46 68573.96 65403.93 56624.34 63329.21 58599.97 54250.61 54623.27 56297.79 64288.05 60055.26 59934.33 53646.78 61279.01 51372.29 54619.89 77997.97 54715.64 53798.15 57129.84 55132.21 50401.57 54227.07 54970.28 46810.76 70421.91 44687.92 42062.79 42144.27 44297.05 47846.98 42278.48 55471.18 44860.48 41896.91 44751.82 42279.19 46096.87 136824.4 48433.84 42382.67 43211.47 43400.62 46869.98 44644.15 Zolpidem phenyl-4-carboxylic acid 66309.74 56953.18 61638.67 58874.27 58499.38 49224.95 64121.98 51120.45 63714.98 54286.51 54805.98 63595.76 49221.51 53062.37 51820.57 55706.49 99509.31 45850 48372.89 53573.15 50591.86 66337.46 62434.92 39906.33 52761.02 51930.1 44903.79 49562.85 47925.82 43670.2 53288.68 50881.91 51810.4 37776.33 28439.09 31265.36 35711.16 32613.34 22819.21 34684.14 32666.24 33390.46 30411.05 33415.55 36586.9 32422.82 35257.55 34334.43 35068.88 36654.82 34037.81 32596.75 31406.19 33598.05 40220.57 33378.57 34664.47 32847.28 42811.84 36134.37 38586.99 32082.01 34034.91 42052.38 51827.27 49106.17 49670.62 61058.67 48286.04 48669.38 50374.49 43524.9 45306.46 47400.22 44470.47 42245.56 42914.86 45917.4 48995.81 46217.01 38509.46 43984.45 42642.69 43857.85 55342.68 41320.81 41204.88 45754.2 41119.99 41045.21 34708.39 41960.96 49636.59 39458.58 32463.78 34401.91 30208.84 29380.49 55726.13 42238.38 50195.91 47894.41 44294.36 56934.48 48124.39 31375.74 472.6952 32774.1 30192.34 31942.69 43690.43 53434.71 47960.54 7-Methylthioheptyl glucosinolate 105585.7 97555.2 86297.5 97397.57 108489.1 78608.56 91470.62 77868.87 99085.77 86909.71 85767.27 111493.1 83582.59 86759.52 88230.88 102244.6 92870.44 80862.75 72981.95 88097.03 86632.02 114241.5 105917.4 78202.41 101347.8 90919.84 82234.64 84115.8 80801.51 74646.5 84336.09 92521.19 101260.5 56231.91 48190.14 54212.53 57018.05 48295.62 55920.16 51508.33 48220.32 54832.5 54897.5 49702.01 45848.34 52572.18 59049.5 49098.11 46999.32 57220.79 52129.07 53037.83 51251.74 46222.78 75733.06 47920.15 56103.95 55359.81 12367.65 60600.06 56368.55 51448.25 57987.22 59608.19 75750.72 73533.41 87548.41 103252.7 77313.19 71270.81 89998.12 83454.52 77126.34 81457.83 77142.9 75215.61 74351.27 84608.54 76448.18 76108.6 71280.07 74126.81 77957.68 77908.32 102982.1 50949.8 69873.29 63757.37 65222.76 66423.41 55406.82 75136.02 66387.95 45950.12 56415.57 50243.81 48573.83 49928.81 62280.51 53786.36 70467.53 60547.14 46546.49 64947.9 53943.09 53894.93 29334.12 61496.41 52234.25 48503.04 53290.01 73223.15 53899.44 4-formyl Indole(1) 59458.72 71539 44464.03 104498.6 36136.77 81968.19 37313.68 43168.36 45638.24 76602.52 47063.45 66719.42 60190.7 63286.85 49936.71 37891.42 85937.5 63231.81 53555.2 48797.86 30231.54 56425.01 56316.05 62645.56 58882.63 79074.01 70964.57 73609.22 52902.01 68222.92 67273.84 97626.53 56563.38 48172.5 43105.9 50209.49 37776.18 47905.5 93327.87 34511.13 32523.69 43242.92 47970 40261.07 44801.95 43321.92 33557.45 29816.56 27233.45 42100.82 53651.99 62208.09 50858.18 28026.35 40660.18 47420.49 48860.28 57217.63 44336.65 52307.09 42347.34 41249.24 45840.86 55912.78 43350.1 62638.83 58199.43 70765.35 72164.44 41252.39 49178.36 34553.54 41840.72 48471 45156.18 58431.34 42106.04 66753.42 60858.89 51334.62 48160.58 43972.81 46374.76 52181.56 49163.12 69547.89 60734.27 53262.46 42509.82 58135.72 68542.15 56177.14 64186.41 57807.86 39223.29 51752.82 49634.11 47904.53 60198.63 55225.43 69159.08 53066.36 81771.69 38035.24 59939.97 48325.9 37264.11 57458.89 42635.78 56748.28 90726.22 60314.47 61607.85 4-Hydroxybenzoic acid 18517.9 12853.64 12349.82 14962.64 251143.5 13945.62 25488.25 15771.74 13688.88 14824.36 11023.02 13825.63 9697.874 11220.84 11133.05 10750.79 9716.679 10372.18 8953.064 10830.32 10319.24 17025.63 12427.6 10748.49 11875.64 16339.3 12513.43 12166.1 11209.85 87273.44 15203.15 12752.09 11087.79 10551.72 8524.756 10517.09 10791.83 117875.4 2131955 17075.82 13548.15 11595.1 8518.394 8909.304 10683.27 10573.97 10796.88 12763.05 14260.75 11738.43 9541.13 71902.32 10326.53 10433.02 10960.11 10212.04 9478.001 9896.478 11721.83 16491.92 11132.08 9728.381 8834.476 11028.9 10669.85 10576.5 10167.02 16044.37 11145.1 9917.681 10333.99 10799.02 9914.549 11906.89 9805.193 10193.41 11936.46 14507.02 10071.69 11037.35 112788.6 9385.087 10857.82 10490.36 12013 84069.54 10462.86 9190.927 9057.304 11122.27 9751.495 9690.74 10397.22 22651.62 19435.32 11823.53 95915.44 12225.31 11571.58 8207.965 11029.1 10210.84 9712.138 9819.083 10456.58 10028.81 44901.88 12937.56 10663.36 11846.1 10537.18 11883.58 10907.48 4-Nitrophenol 20453.11 17515.33 18635.75 18618.51 17425.54 14848.07 15556.82 15297.21 16746.97 17979.05 14548.56 19222.91 14715.32 20863.05 18237.53 19817.89 20682.05 16217.12 18082.14 17418.75 17834.87 23050.33 21392.13 12145.83 17823.68 17406.12 16006.28 15076.28 16063.25 13425 16705.65 13570.99 16908.09 15461.12 13267.1 17156.46 17936.47 20065.24 14120.78 16238.86 17138.07 16085.75 13888.99 13928.97 15497.53 18082.93 18133.28 17400.38 23055.32 17294.31 15806.21 14768.65 15343.13 18269.88 17292.34 16906.41 16977.34 15843.71 18608.02 16166.06 19670.24 15611.86 15811.05 20853.27 20674.62 18607 19596.63 26378.25 19171.45 19221.85 21259.21 18733.43 19225.93 20003.06 16992.47 18415.23 17868.74 20698.87 21044.29 19861.77 17380.21 22308.3 20872.81 22359.57 26626.63 15925.35 20522.51 19004.06 18537.78 21254.65 20417.71 23852.1 19767.72 33917.32 20572.26 21890.3 19479.31 19729.96 26550.76 20426.06 21326.58 18890.1 14006.84 19904.24 20098.8 20651.45 68597.86 21244.9 17817.9 18428.04 17406.75 17842.15 14112.27 Salicylic acid 67082.9 37388.87 39184.94 39949.09 3504894 33125.3 182355.5 68003.88 40978.55 42816.1 29371.76 40538.97 23575.93 39579.18 24935.26 25940.08 27014.65 48155 35403.78 40219.21 37792.92 59927.2 27288.48 27318.39 30751.5 97033.85 37984.49 36368.53 32093.47 1169483 38109.65 51490.25 32119.95 40662.91 30436.01 32696.84 34644.67 843491.9 12774333 43027.58 36143.6 28818.04 21784.65 28900.48 42908.25 27898.1 24376.15 46694.88 56575.41 44363.23 27994.59 1242789 35704.93 29312.35 30987.28 27886.78 29595.16 27071.35 43991.68 159292.7 25276.48 31292.98 27871.09 36504.82 24463.34 40470.09 21024.98 59641.39 33178.86 21647.98 25466.56 43782.82 26282.4 37345.12 27836.89 34692.57 71844.35 52357.44 33087.84 54393.36 1961282 30213.12 52155.6 45376.96 39161.03 1405303 32425.56 29646.17 27979.15 58072.76 47020.31 41834.71 39647.93 101407.2 148176.5 34992.17 1833309 56902.34 35334.49 29897.58 26274.47 38571.42 29428.75 37805.85 40391.07 23896.9 38671.33 72928.55 52542.39 100218.1 45711.21 47926.87 45416.98 P-Cresol glucuronide 8997.77 100600.2 24727.59 66571.34 46543.34 994.7923 18270.88 7847.267 28049.68 24444.2 3010.753 54283.88 1199.971 148018.8 3064.066 3989.538 96797.14 20090.82 55448.8 20369.52 156570.2 7468.659 33602.59 1261.154 1685.196 59636.31 51512.01 35768.77 39525.57 2880.032 143530 380777.9 9906.94 9112.488 4664.782 31224.96 1591.27 36962.04 16629.83 17831.31 31555.02 27546.88 1862.743 51701.79 9714.217 9224.605 103707.7 23058.76 122335.1 3831.375 33888.4 4360.671 4660.039 7950.375 2494.295 17223.45 22129.48 38266.16 47952.33 6700.233 399478.7 158744 116076.8 136121.5 47183.24 6749.07 75890.2 67650.64 122364.6 17031.62 683.0661 16382.96 48121.65 58754.79 137221.9 17656.02 10311.25 22920.26 4469.379 72120 161930.7 9981.142 2326.465 7472.293 30741.87 104670.4 21091.32 26005.77 29859.13 11736.77 18408.05 160.3519 164.3863 23243.17 7538.013 25289.38 88333.38 1055.754 20433.19 39492.83 235378.8 28499.83 103116.7 24241.82 25660.09 153530 7821.164 28670.6 1855.702 81600.83 4010.349 82106.56 82866.5 Theophylline 43463.5 363697.8 248568.6 278810.7 117407.8 459104.1 109213.6 75673.18 185762.9 27731.72 334280.7 432895.9 140532.5 186557.6 170332.4 283125 377189.6 205164.9 26102.19 152309.3 418670.2 123883.8 43633.19 142126.1 149485.1 134124.5 21535.78 185393.5 14637.8 554413.3 164759.4 324243.1 235621.8 123326.2 187099.4 119788.4 263418.3 83541.12 105660 47707.52 73058.95 102466.1 213039.5 102050.8 229680.7 174917.8 201436.1 107134.3 65988.17 28561.56 28537.15 465078.4 244072.3 370734.8 421064.6 82292.71 23381.4 9627.182 72870.11 263708.1 449273 126104 317075.6 124536.2 68186.57 246438.5 224120.3 65836.51 34207.59 242846.1 397379.1 324538.5 269579.6 316075.6 27842.66 385842.9 10850.82 378288.7 23914.71 53823.64 106782.9 445631.3 196945.5 103660 63758.09 48046.32 588834.6 238827.1 116321.8 139168 458643.3 157770.8 223279.7 159936.8 451250 197894.2 354870.1 223770.7 87553.37 152825.1 624633.1 126650.6 423756.2 453903.9 77732.5 439965.6 180964.6 109203.2 253156.5 316887.5 843623.1 551137.1 396291.1 Indoxyl sulfate_1 65568.16 105462.1 105810.3 114907.3 50496.79 55854.28 62422.76 49145.12 117156.1 74286.96 19849.71 95951.46 67094.51 46069.92 58496.7 47335.27 141048.6 99644.02 40726.32 50368.91 42015.45 53510.46 91351.2 84970.95 31835.38 73265.97 73190.26 130792 39529.57 43682.5 170731.2 69659.16 111082.3 49971.94 49936.95 124414.4 40336.01 37643.71 79554.93 92045.62 78595.77 36758.83 47750.44 77394.46 89369.94 61693.08 100782.4 54518.58 32303.73 78972.57 35456.36 43995.45 66153.38 18001.14 64154.33 44304.46 57919.66 61465.59 125116.3 98268.76 84542.1 68829.3 64218.9 65794.88 106287.5 112128.8 180812.1 124630 113007.6 61704.71 50308.82 83499.4 74226.19 69409.13 139022.8 152694.3 20671.78 83711.61 57370.68 80177.04 192596.2 37343.98 81147.66 32156.43 85442.57 156577.6 84542.5 154419.5 115550 89628.88 82641.09 7572.964 9688.114 152294.1 26961.78 49583.9 116500.6 11461.17 36338.48 71906.54 151555.1 63867.09 97191.79 42596.17 110295.3 112806 43703.41 119796 35587.89 76685.24 81729.4 196673.1 46314.86 Indoxyl sulfate_2 431055 897938.8 728482.4 859612.9 351807.6 411599.6 454478.5 331783.9 834628.6 524745.9 153122.3 729254 540510.4 321792.3 527016.1 393733.9 1184990 847068.7 337919.8 454066.5 339002 425051.6 689504.2 704821 260894.9 540565.8 568242.7 1027664 308643.6 341455.2 1355886 446819.7 914406.5 357853.5 360066.8 768482.5 264661.7 272359.2 571808.1 573922.3 491797.2 242359.6 369632.7 485376.6 558362.8 420098.2 694894.5 342277.6 229617.2 531562.3 200563.7 276398.9 447332.1 115510.2 473681.4 325185.6 389912.6 406204.6 769860.1 732736.3 495449 468250.4 471163.9 424687.4 719613.6 746653.2 1256316 770237.9 746831.1 407813.6 377535.5 562792.4 547127.5 481722.7 908555.6 1057361 100971.3 542174.6 389322.3 527440.3 1393366 261023.1 563830.2 235878.7 495734.8 1157217 536703.9 974896.1 750118.9 527507.2 533657.6 46740.58 74773.91 776934.2 112298.6 232316.7 680031.1 68236.18 280062 536161.8 1029512 524298.9 685904.2 266813.6 720143.9 594512.4 165271.6 728889.1 221670.6 937996.6 441876.2 948676.1 210694.3 gamma-Glutamylleucine 46741.52 36837.86 53524.71 39376.7 46792.94 63392.26 46711.37 48434.37 59469.11 45840.74 39827.9 50101.03 53530.17 37430.62 45408.45 42746.99 44246.54 60897.14 50327.24 58808.49 42955.28 55920.04 67276.79 44219.51 42892.55 53366.43 46195.49 51868.13 65868.43 49136.46 63202.97 38835 58994.24 43908.73 46758.94 55874.68 42906.23 38892.31 82157.77 41460.65 44107.6 49273.59 46495.88 45264.21 50933.51 39663.59 78036.22 29212.06 41214.99 48222.45 56298.49 50758.1 56140.13 33285.6 46046.8 47353.88 63507.2 60930.49 54612.22 58732.75 45111.31 41611.71 65302.97 46409.46 60902.77 70583.52 70802.19 40867.18 60204.77 54577.38 50391.66 49915.58 68825.61 65437.34 48248.18 68892.61 46481.78 37769.27 39834.18 42735.52 54761.26 42240.19 54625.95 49897.62 39969.62 54270.66 38289.31 63496.9 49217.19 50336.21 58320.6 57751.95 66975.5 54310.55 33373.08 41575.78 42728.31 40323.62 80533.42 52628.61 43598.64 42720.99 61318.44 50506.95 44269.25 30166.76 12129.45 45448.71 41622.52 54648.8 51479.89 59261.89 44728.51 4-Hydroxyphenyllactic acid 64965.04 83195.63 65596.73 62731.67 47565.47 105799.7 43398.12 56897.5 59403.68 97983.29 97715.33 106605.3 70461.69 73008.97 37981.28 51195.22 76648.91 68198.16 91277.81 85555.12 55383.94 60037.77 73917.99 58579.84 39782.58 74385.49 36996.86 118716.4 60628.94 69292.35 58074.42 70667.23 41822.8 70441.78 71478.18 115402.6 49289.62 68427.35 94217.83 111513.4 103665.3 76038.76 79658.33 98967.99 62775.16 52924.13 42900.86 26795.46 50730.06 74216.64 119597.4 71598.23 84840.81 42568.63 72102.9 43186.48 61561.15 64262.11 34193.97 98050.85 45512.77 101727.1 111163.6 71099.62 71450.47 68359.96 80535.01 70389.15 62154.34 48905.83 66710.48 71133.26 65514.37 75750.54 102721.8 106526.1 104520.8 140990.7 32453.62 78003.54 50308.34 67832.21 99949.02 89916.33 53835.07 91045.88 92074 58479.85 132759 81895.17 75265.64 89505.45 110315.4 80081.67 39573.11 46262.36 73525.05 85673.42 71808.95 124449.2 51986.43 67950.91 87317.17 101902.3 47203.6 36548.22 23133.13 109234.4 56258.02 83819.68 107336.7 97246.41 72515.74 L-a-Hydroxyisovaleric acid 582601.3 725595.9 421521.7 453135.5 430691.5 1286053 402353.9 411425.9 423796.1 473688.6 474839.6 536186.3 430590.4 327840.3 349559.5 389041.2 1781578 502798.7 582112.5 532135.7 320646 921049.3 810485.7 446214.4 316407.1 645996.9 288963.7 543312.5 581621.2 894117.7 448952.7 417548.4 445035.5 472031.4 412544.9 550039.3 470032.4 517603.3 345052.7 721488.5 903293.8 442464.3 437312 833272.2 378264.4 334758.9 425796.8 360404.3 428321.7 415647.9 811520.6 894284.3 349371.3 249975.5 394319.3 279940.4 591125.5 564873.4 442445.7 409627.2 403439.8 774324.9 1049981 524252.7 703516.1 462750.4 852218.8 536395.8 468705 416069.1 440580.5 408577.3 379256.8 388773 391350.5 473290.8 781666.4 364306.6 319867.9 453946.4 443834 345670.5 551955.2 527109.8 529886.9 633412.8 620352.6 376467.4 620633.9 375184.3 1065480 453704.6 577987.4 441549.7 294541.8 385665.9 427554.7 496524.4 720205.7 385810.3 405784 383608.5 342684.1 438152.5 269959.9 265405.7 177682.1 479465.3 329918.7 930360.4 855446.3 636859.7 331200.3 Monuron 350549.4 301494.3 287849.9 261810.2 274608.5 306277.6 279870.4 229362.4 266427.9 284723.1 255516.4 296377 241563.8 246795 263825.9 266632.5 440120.2 253824.1 255280 264697.9 220083.9 374993.4 341880.6 207553 267511.1 300950.2 227455 262857.5 271077.2 266858.4 278386.9 252711 273401 284361.9 222741.5 270726 265379 266111 204647.5 297099.8 292916.1 245016 217836 271652.5 239352.5 227129.3 266778.5 250166.7 256828.1 256440.4 282936.6 255158.2 246565 238633.1 281764.5 240728.2 271023.1 261140.5 73294.19 216335.4 292050.4 325490.1 334071.5 280064.4 315286.6 242013.4 307015.1 299553.6 248043.4 251526.9 283794.9 253316.1 244574.4 254988.4 237381.2 243891.7 263872.5 234742.4 230847 233060 242172.5 244415 289724.7 249912.6 307246.4 233278.4 328937.9 253707.3 281842 238508.4 274520.5 244568 359556.3 530190.5 265693.6 322354.4 301291.3 293687.3 407804 293326.7 368266 307042.1 275786 370866.5 280143 308096.6 843269.8 351403.5 293488.7 366487.8 352428.1 323548.2 300840.3 Phenylalanine 1388515 1294279 1362186 1236275 1081805 1119894 980054.4 1103804 1155967 1442190 1271725 1226139 1292715 1283557 1069954 1181050 1388672 1134275 1134871 1381649 1135256 1632542 1578086 1023493 1035822 1270335 1133236 1062017 1238853 937921.7 1539132 1080269 1130268 897086 930848.7 1250790 1145983 1111019 1161305 1122305 1237833 1211198 1123723 1130790 992180.4 1022678 1024206 856210.2 981640.5 1091765 938732 897669 775085.5 1000363 1072593 995094.4 1021582 994013.3 1258333 921321.1 1006795 1136977 987019.3 1032688 1169653 1108882 1272304 1313724 1230623 1092738 1168309 1011567 1093771 1248201 1083362 1019813 837836.9 990622.5 929567.3 1043377 929710.9 1034231 1023155 958165.1 1180490 1031196 904941.6 858694 872658.7 945965.6 837904.3 924678.8 891946.1 863084.5 837566.2 973755.5 880240.9 917931.8 940643.2 908974.2 857011.9 874154.6 778860 838894.3 729669.9 748770.6 1022219 1099683 859263.7 933846.7 721313.3 763526.4 660742.1 Dehydroascorbic acid 285186.4 400389.2 282637.2 240891.1 483971.2 282269.7 166492.5 307718.9 299577.8 192129.3 306217.6 302251.6 249980 387519.6 206785.7 422244.9 315437.4 273975.7 307173.8 320308.9 311282.3 410299.9 334512.3 227953.5 201808.9 327208 204024.3 245920.9 337562.9 278656.2 396151.4 433841.2 247093.4 304211.1 289430.9 375577.5 440740.6 274985.3 357188.1 308399.3 315774.6 283709.2 323629.1 278389.8 256469.1 373143.6 460152.2 275517.9 283620.6 387068.5 247234 226774 325875.3 377178.2 485128.6 258612.2 321195.6 306672.8 18736.63 274922.6 362162.5 309646.5 399855.3 98036.66 225885.4 320557.3 272244.5 215297.7 359758.9 285787.2 336165.2 335472.1 403573.5 346547.2 368994 295215.9 328048 246476.8 174240.5 258768.1 259817.1 495978 304603.9 269029.7 304715.8 298973.2 322089.5 244173.1 190611.2 260035.7 244967.4 271817.6 178258.6 99859.99 202253.4 155771.8 110664.4 98018.26 375803 278204.9 229385.8 199264.6 336809.5 189609.7 132970.1 105881.2 17045.84 128705.9 102608.5 134596.4 244528.1 291271.7 292794.8 3-Furoic acid 95524.02 115088 81872.82 100787.6 154711.9 86614.61 40998.21 80912.78 98450.58 84239.73 99506.49 107268.7 86359.51 126845.3 85991.24 132754.3 114561 85069.29 87425.15 92497.2 105781.9 142256.4 100548.5 71535.75 106348.3 94125 75850.13 77946.12 137317.3 80526.2 104233.4 124420.2 94106.89 82746.82 64716.4 101301.7 118674.8 78977.37 84615.64 80768.02 83828.46 73505.07 96362.01 80299.45 72098.49 96250.78 98662.33 103045.3 114574.3 87208.32 85057.73 71378.63 74285.88 110270.4 131074.1 87708.43 111417.9 76808.17 1456.506 68468.79 96452.09 75794.84 113560.5 51619.49 52295.56 82418.27 75075.38 75161.32 95745.79 80903.07 84313.25 88118.74 93557.8 72871.34 87060.46 65583.18 89435.02 83918.91 69037.66 73306.38 58279.43 103181 70108.96 71813.35 108649.9 102937 88134.34 51361.79 51602.85 62360.65 70673.4 60492.47 44175.12 96071.58 98913.87 78208.58 62034.52 54502.4 107383.9 69131.2 56780.92 46929.22 61647.83 48666.86 33633.01 56753.32 3448.263 57139.53 46944.15 60908.58 49538.8 63571.21 60246.1 2-Pyrrolidinone-5-carboxylic acid 100976.5 92581.33 71207.71 52957.31 58963.77 60846.56 66428.55 86837.82 48037.94 58325.17 63382.78 75879.38 49183.58 66934.99 79633.09 72921.09 73877.34 56641.96 71732.47 104380.7 69785.98 100944.2 102271.7 49276.44 62520.66 97356.2 74226.17 54362.67 66658.01 104647.2 75065.21 78807.2 87725.29 59452.31 56179.65 61842.82 82400.24 76375.95 68434.61 42889.15 64447.07 81060.9 49623.57 63297.23 46711.15 66064.08 74688.83 64002.4 69142.91 59694.23 43119.55 43346.7 69292.69 53869.05 70723.31 71618.87 50727.17 57988.72 175048.9 70680.29 72191.07 73483.46 79416.19 55811.26 66890.2 58622.22 55322.35 81375.18 81945.93 68893.14 72324.46 78513.38 90523.17 81680.63 80470.31 77296.07 67405.65 58091.28 42568.52 70259.24 60714.65 73671.02 85295.94 61725.42 73032.39 50760.35 79432.46 58756.46 44703.33 47426.1 42987.03 56664.57 66133.12 189848.5 63912.92 86040.78 48376.65 51938.21 71460.41 55347.7 68276.26 98715.25 77710.39 78676.17 65791 62318.24 206983.2 68896.33 56231.59 81685.42 66284.56 71776.08 80858.42 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG.ID Compound Cholic acid NA 9.76_408.2872n D-Tryptophan C00078 1.43_204.0903n Hippuric acid C01586 3.14_179.0582n 3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid NA 7.75_240.1002n Uric acid C00366 0.56_168.0282n Mesaconic acid C01732 0.56_130.0271n DL-Lactic acid NA 0.54_134.0220n Citric acid C00158 0.55_192.0274n Indoleacrylic acid NA 2.91_187.0637n Glutamine NA 3.60_146.0691n alpha-N-Phenylacetylglutamine C04148 3.59_264.1108n Cinnamoylglycine NA 5.04_205.0744n Fenofibric acid NA 9.06_318.0657n C14:1,OH FA(1) NA 9.83_286.1785n 3-[1-(3-Aminopropyl)-1H-indol-3-yl]-4-(1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione NA 9.83_362.1918n C16:0,OH FA(1)_1 NA 10.18_272.2352n Pentadecatrienoic acid NA 10.37_236.1781n C20:5 FA C06428 11.22_302.2254n LPE 20:1 NA 11.12_507.3321n LPE 18:0_1 NA 10.92_481.3167n LPE 20:2 NA 10.70_505.3166n Glycochenodeoxycholic acid_1 C05466 9.88_493.3041n Chenodeoxycholic acid_1 NA 9.87_436.2829n Tetrahydroaldosterone-3-glucuronide_1 NA 9.13_540.2572n cis-Pinonic acid NA 5.53_124.0870n 3-Indolepropionic acid NA 5.51_189.0793n Azelaic acid C08261 5.71_170.0948n Chlorophene D03564 5.86_158.0346n 11beta-Hydroxyandrosterone-3-glucuronide NA 7.42_526.2415n Undecanedioic acid NA 7.54_216.1361n Dihydroxyvitamin D3 NA 12.08_434.3393n Palmitic acid C00249 12.19_256.2401n Leucine C00123 0.53_130.0873m/z Tyrosine C00082 0.53_180.0666m/z 4-Hydroxybutyric acid C00989 0.60_103.0400m/z Xanthine C00385 0.79_151.0261m/z Catechol sulfate NA 1.98_188.9863m/z Methyl acetate NA 2.41_73.0295m/z N-Acetyl-D-Valine NA 2.55_158.0822m/z 3-Methyl-2-oxovaleric acid C03465 2.86_129.0557m/z Pregabalin NA 2.95_158.1186m/z Phenol NA 3.90_93.0344m/z Suberic acid NA 4.78_173.0819m/z Glu-Asn NA 4.80_260.0928m/z Hydrocinnamic acid C05629 5.58_149.0608m/z 3-(2,5-Dimethoxyphenyl)propanoic acid NA 5.85_209.0795m/z C10:0,DC FA (Sebacic acid)(1) C08277 6.48_201.1133m/z C10:1,OH FA NA 6.53_185.1183m/z 4-Methylphenylacetic acid NA 6.81_149.0608m/z Scaposin NA 6.99_389.0910m/z Pseudobaptigenin C10522 7.14_281.0413m/z Tetrahydrocortisol glucuronide(2)_1 NA 7.30_541.2650m/z Hydroxyprogesterone C05498 7.36_331.1913m/z Tetrahydrocortisol glucuronide(2)_2 NA 7.92_541.2649m/z Thyroxine C01829 7.95_775.6798m/z C12:1,OH FA NA 8.07_213.1496m/z 3beta,16alpha-Dihydroxyandrostenone 3-sulfate_1 NA 8.07_383.1531m/z C12:1,DC FA(4) C16308 8.08_227.1289m/z Glycocholic acid_1 C01921 8.18_464.3011m/z Phenylbutyric acid NA 8.26_163.0765m/z Chlorothalonil-4-hydroxy NA 8.39_244.9080m/z Perlargonic acid C01601 8.43_157.1234m/z C13:0,DC FA(1) NA 8.64_243.1601m/z C14:2,2OH FA (Dihydro-tetradecadienoic acid) NA 8.80_255.1602m/z 4-Pregnen-17.alpha., 20.beta.-diol-3-one-20-sulfate NA 8.82_411.1844m/z C10:1 FA(2) NA 8.83_169.1235m/z C12:0,OH FA(1) NA 8.87_215.1653m/z C11:1 FA C13910 8.96_183.1390m/z Glycochenodeoxycholic acid_2 C05466 8.97_448.3064m/z C14:0,DC FA(2) C11002 9.02_257.1759m/z Taurocholic acid C05122 9.23_514.2841m/z Glycocholic acid_2 C01921 9.33_464.3011m/z 1-Oleoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) NA 9.36_509.2744m/z C12:2,OH FA NA 9.51_195.1391m/z MG 15:0 NA 9.66_315.2539m/z Ketodeoxycholic acid NA 9.71_389.2696m/z C13:1,OH FA NA 9.92_211.1705m/z C18:2,DC FA NA 10.00_309.2071m/z 5alpha-Androstane-3alpha-ol-17-one sulfate_1 NA 10.01_369.1739m/z Deoxycholic acid 3-glucuronide_1 C03033 10.14_567.3171m/z gamma-Glutamylhistidine NA 10.22_283.1104m/z C14:2 FA NA 10.23_223.1704m/z C18:2,OH FA C14826 10.23_295.2275m/z LPE 20:5 NA 10.26_498.2622m/z 13-Oxo-ODE NA 10.35_293.2119m/z Chenodeoxycholic acid_2 NA 10.41_391.2852m/z Hexadecatrienoic acid NA 10.52_249.1860m/z C18:0,DC FA(1) NA 10.55_313.2382m/z 10-Gingerol C17496 10.62_349.2380m/z C14:1 FA(2) C08322 10.67_225.1860m/z C15:1 FA NA 10.69_239.2017m/z C18:1,OH FA(1) NA 10.77_297.2433m/z C18:4 FA C16300 10.85_275.2017m/z Hexadecadienoic acid NA 10.89_251.2017m/z LPE 16:0 NA 10.91_452.2780m/z LPE 18:1 NA 10.95_478.2935m/z Tauroursodeoxycholic acid C05463 11.07_498.2891m/z Heneicosylic acid NA 11.16_325.3111m/z LPE P-16:0 NA 11.23_436.2830m/z Palmitoleic acid C08362 11.36_253.2173m/z LPE 18:0_2 NA 11.53_480.3092m/z Arachidonic acid C00219 11.70_303.2328m/z LPE 20:0 NA 11.80_508.3402m/z C22:5 FA C16513 12.09_329.2486m/z Margaric acid NA 12.78_269.2486m/z 9,10-DiHOME NA 12.79_313.2383m/z Docosatetraenoic acid C16527 12.86_331.2642m/z Sumaresinolic acid NA 13.41_471.3476m/z LPI 20:4 NA 12.69_619.2887m/z C17:1 FA C16536 11.87_267.2328m/z Lithocholic acid 3-sulfate NA 11.86_455.2468m/z LPE 18:0_3 NA 11.76_480.3090m/z Docosahexaenoic acid C06429 11.70_327.2328m/z C25:0,OH FA NA 11.52_397.3683m/z C16:0,OH FA(1)_2 NA 11.40_271.2278m/z Octadecatrienoic acid C06427 11.23_277.2171m/z Myristic acid C06424 11.11_227.2017m/z LPE 20:3 NA 10.97_502.2936m/z C16:0,OH FA(1)_3 NA 10.91_271.2280m/z 15S-Hydroperoxy-11Z,13E-eicosadienoic acid NA 10.80_339.2538m/z C18:0,OH FA(2) C03045 10.80_299.2589m/z LPE 22:6 NA 10.72_524.2776m/z Tridecylic acid C17076 10.72_213.1861m/z LPE 18:2 NA 10.70_476.2778m/z C16:1,OH FA(1)_1 NA 10.67_269.2121m/z Sphinganine 1-phosphate C01120 10.57_380.2570m/z C16:1,OH FA(1)_2 NA 10.47_269.2122m/z LPE 22:5 NA 10.38_526.2943m/z C18 Sphingosine 1-phosphate C06124 10.37_378.2413m/z C18:1,DC FA NA 10.35_311.2227m/z C12:0 FA(1) C02679 10.33_199.1704m/z Pregnanolone sulfate NA 10.14_397.2052m/z C12:1 FA(1) NA 10.00_197.1548m/z all-trans-4-Ketoretinoic acid C16678 9.87_313.1808m/z C16 Sphingosine 1-phosphate NA 9.55_350.2100m/z Deoxycholic acid 3-glucuronide_2 C03033 9.52_567.3172m/z C14:2,OH FA NA 9.33_239.1653m/z Dehydroepiandrosterone sulfate C04555 9.29_367.1581m/z 3-Dehydrocholic acid NA 9.08_405.2641m/z 5alpha-Androstane-3alpha-ol-17-one sulfate_2 NA 8.94_369.1738m/z 5.alpha.-Pregnan-3.alpha.,17-diol-20-one 3-sulfate NA 8.60_413.2000m/z C10:0,OH FA(2) NA 8.52_187.1340m/z Glycocholic acid_3 C01921 8.52_464.3012m/z Tetradecanedioic acid C02678 8.21_229.1445m/z Tetrahydroaldosterone-3-glucuronide_2 NA 8.11_539.2490m/z Dodecanedioic acid C02678 8.01_211.1340m/z Caspase 8 Substrate 1, chromogenic NA 7.94_637.2404m/z C20:4,DC FA NA 7.83_333.2069m/z Phlorobenzophenone NA 7.74_229.0538m/z 3beta,16alpha-Dihydroxyandrostenone 3-sulfate_2 NA 7.53_383.1530m/z C12:1,DC FA(1) C16308 7.48_227.1289m/z m-Toluic acid C07086 5.86_135.0452m/z C8:1,OH FA (Hydroxy-octenoic acid)_1 NA 5.60_157.0870m/z Flurtamone NA 5.51_349.1119m/z Puerarin NA 5.30_415.0991m/z Methyl-4-hydroxybenzoate sulfate NA 5.02_230.9967m/z C8:1,OH FA (Hydroxy-octenoic acid)_2 NA 4.98_157.0870m/z Zolpidem phenyl-4-carboxylic acid NA 4.84_336.1322m/z 7-Methylthioheptyl glucosinolate NA 4.80_479.1157m/z 4-formyl Indole(1) NA 4.62_144.0454m/z 4-Hydroxybenzoic acid C00156 4.57_137.0245m/z 4-Nitrophenol NA 3.99_138.0197m/z Salicylic acid C00805 3.91_137.0244m/z P-Cresol glucuronide NA 3.85_283.0819m/z Theophylline C07130 3.67_179.0574m/z Indoxyl sulfate_1 NA 3.55_212.0023m/z Indoxyl sulfate_2 NA 2.92_212.0022m/z gamma-Glutamylleucine NA 2.37_259.1297m/z 4-Hydroxyphenyllactic acid NA 2.03_181.0507m/z L-a-Hydroxyisovaleric acid NA 1.43_117.0557m/z Monuron NA 1.08_197.0543m/z Phenylalanine C00079 0.93_164.0717m/z Dehydroascorbic acid NA 0.56_173.0090m/z 3-Furoic acid NA 0.55_111.0087m/z 2-Pyrrolidinone-5-carboxylic acid NA 0.54_128.0353m/z METABOLITES_END #END