#METABOLOMICS WORKBENCH yuewu_20241117_143631 DATATRACK_ID:5378 STUDY_ID:ST003636 ANALYSIS_ID:AN005969 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 HILIC CH:INSTRUMENT_NAME Thermo Q Exactive HF CH:COLUMN_NAME Merck ZIC-HILIC column (100 x 2.1 mm, 3.5μm, 200Å) CH:SOLVENT_A 50% Acetonitrile/50% Water; 10mM Ammonium acetate CH:SOLVENT_B 95% Acetonitrile/5% Water;10 mM ammonium acetate CH:FLOW_GRADIENT Details in the attachment CH:FLOW_RATE 0.5 mL/min CH:COLUMN_TEMPERATURE 40℃ 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 POSITIVE 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. HILIC experiments were performed MS:MS_COMMENTS using a ZIC-HILIC column 2.1 x 100mm, 3.5μm, 200Å (Merck Millipore, Darmstadt, MS:MS_COMMENTS Germany) and mobile phase solvents consisting of 10mM ammonium acetate in 50/50 MS:MS_COMMENTS acetonitrile/water (A) and 10 mM ammonium acetate in 95/5 acetonitrile/water MS:MS_COMMENTS (B). Data from each mode were independently analyzed using Progenesis QI MS:MS_COMMENTS software (v2.3) (Nonlinear Dynamics, Durham, NC). Metabolic features from blanks MS:MS_COMMENTS and those that did not show sufficient linearity upon dilution in QC samples MS:MS_COMMENTS (r<0.6) were discarded. Only metabolic features present in >2/3 of the samples MS:MS_COMMENTS were kept for further analysis. Missing values were imputed by drawing from a MS:MS_COMMENTS random distribution of low values in the corresponding sample. Intensity drift MS:MS_COMMENTS was corrected using the SERRF (systematic error removal using random forest) MS:MS_COMMENTS method. Data from each mode were merged and metabolic features were annotated as MS:MS_COMMENTS follows. Peak annotation was first performed by matching experimental m/z, MS:MS_COMMENTS retention time, and MS/MS spectra to an in-house library of analytical-grade MS:MS_COMMENTS 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 LPC 16:0/0:0_1 23405200.7544419 25065860.879187 20816442.9022501 28645395.4010566 21907485.0445497 18040816.0736855 18672347.9289171 17311602.3400791 14907289.808161 24627811.4972217 20177874.603591 24744651.1677735 14290799.7631776 19096435.8690473 23109525.9859822 24715317.8817603 28106979.6766511 19369882.8548831 20840604.4029448 20170662.538767 27078818.0622793 19541354.1338868 21301500.6103583 16112340.095715 24190455.187623 30949732.6212929 28300194.1733412 20537972.1324997 14536870.3143207 20755120.4202066 12912800.3971815 20000043.7413729 30045987.340743 19515853.6078891 18206989.6006076 18437211.5030473 25324127.0615918 25748359.7150564 15058165.2158545 16923703.6405141 15644088.9225724 20335950.5689614 17953382.8726726 20063756.9786712 20769742.5260938 22085206.2855291 17911640.1398908 19089785.5434529 20726387.1483459 24994828.2769583 13861834.8743583 19022397.680108 23878511.4057311 20883551.7875348 22012739.6664725 29912816.7178275 11242849.4328071 18798741.446759 31559304.2337081 27252700.0474672 17633798.343678 19204047.7598762 20454506.7055842 27310808.7794652 22918816.0041772 16760881.2502334 15692971.6189179 18625368.6313084 20217775.380687 14960073.9863749 33208822.6447205 11101876.3934269 16288947.9666365 16027383.6007551 19914393.8832976 22846303.0347702 17472536.0739541 29516399.794554 21029697.8605903 22069639.9375506 17520894.1114932 20130704.4018812 20088108.6655076 24084431.0189001 18901985.8758611 17970092.6663233 22270377.1534754 19564149.1511147 17657557.5683141 20563754.9779183 16337725.6711364 24007018.8343278 20014627.8517208 24066394.1902155 26242100.3767124 12650499.0386766 16393768.2056746 19501633.6377711 17449435.0538683 15507274.7414279 21086301.9929476 26848640.5517888 20845347.7148201 13869839.8913788 22480501.5811988 18108209.8242886 21384854.9131328 26040589.0051361 21234335.2769596 24204002.2303011 21239382.3833773 24169752.6730066 26288049.9506688 D-Tryptophan 5376924.2436724 4844932.00120392 4534528.14388009 5922143.86993971 2406318.42797864 4273226.59674784 3527469.66499546 3882213.39182442 4514687.19159322 6506764.3243429 5184745.65786577 5525492.54658591 6701107.31651906 4844900.04912702 5351123.56394404 4924225.84064039 4454038.09766233 5273635.2955915 5378241.21643604 5215537.3007627 5139937.49782404 5263252.4580733 5565994.77899031 6730178.39267464 5567328.5434585 5913387.75870641 5766029.89388794 5659951.12935054 6337497.22800274 4365687.07392348 5037396.13437858 4725918.89912562 5915463.87451025 4410058.80774362 4374662.13577714 4011384.15333041 4028007.69508589 4013477.62197219 4392027.49120075 4135247.15676849 4029275.70606919 4287857.54127822 5515657.33319981 4208126.16046099 4178070.87998477 4945742.16557749 2983864.03148746 2790733.3745994 3542521.24546015 4310877.38244455 3977006.59969142 4108632.93384022 3957711.40051149 3078741.58671887 4411285.50458087 5581081.84087151 4453679.03509789 3540849.72026658 5212761.147306 4457106.09413657 3915626.74598144 4314519.07263745 4018838.60541873 4599686.43278466 3899161.12054323 5001575.19639157 4842903.17718832 5096174.35633108 5011640.34165795 3979809.72773308 7045561.61292529 4147252.83938763 3209851.93180105 3893330.25328053 3636066.79825 3806830.142816 4064554.26018206 4891446.45606538 4899049.47272898 4776925.66068756 5077489.2486805 3673458.41342202 4842868.04231732 5200497.00037431 4519689.15477636 6678615.46042759 4051005.79775746 4023863.02132197 5423091.37813914 5324767.50343183 4725676.36086077 4966233.97063132 4669718.21498173 5152965.56584709 3406263.85673441 5113196.6754106 5142104.20495881 5294965.15423659 5153485.00050535 3397938.34292351 4433317.71787537 4634244.19818398 3709893.65691539 3324653.68835346 5107749.58630789 4371991.42991376 4152284.04542185 5951880.84075362 3996050.0261985 4630899.08596956 4761325.07248315 4136531.99211866 3715677.86873401 Edetic acid_1 522694382.013833 432939857.519777 485391476.491784 434144084.781734 441771920.638434 403616240.799289 383503837.068701 365012373.389064 470287160.739632 439388480.822702 516056680.500905 463972245.100954 514213333.952589 427845400.850193 454135656.657059 417044914.162626 401729868.210835 443580777.656745 419794516.641291 427365132.373023 431384386.92105 488963965.536883 440338064.731709 407439929.479113 546755223.65126 454953842.344409 393072361.464739 426932564.738091 495836680.434894 437714918.228612 397980104.382157 439556106.042603 514591196.29425 384760158.388125 362463878.180636 336281579.577238 380564228.553733 331758969.907997 247107126.657236 431529716.255114 336393106.358483 397178132.070346 390651137.14425 384415937.369908 392320032.618516 313071384.691208 352089136.106721 379839971.906071 361290985.108045 372737272.811181 385117924.339161 362756871.325786 421349177.822059 373047004.890402 473728708.348996 424224643.454207 401684413.06648 356034242.539818 955676.989798594 394759969.403765 436663867.241547 428289578.064466 357660192.134074 317791635.660589 348548504.945941 429491236.774832 397405684.283995 428402150.17628 424469117.105473 352997494.121822 499642415.392119 453327701.007651 375517609.702019 352117308.632222 420582116.783844 377450178.177547 396518994.943305 438995457.735165 399527234.930444 376206282.782791 410652363.350092 369073040.705588 432257578.68773 331527513.653645 373292220.473328 400081991.130438 297225243.805706 333183764.368522 378365735.720104 351190016.987796 361277546.544003 338711580.120914 340487330.439268 385962737.313102 372267747.925189 397867807.064459 410910321.889749 348938306.875803 427573204.083777 351338467.967434 415707175.895877 375587607.229659 334204700.559132 393244619.959258 334389835.796456 410018241.309992 379796122.482341 451807056.017036 437704107.977478 378407260.481258 368896411.928158 373198162.893852 339931217.20817 Octadecadienoic acid 28499.6702734778 134219.040503387 118384.298559378 68570.0919538022 155247.19074879 154814.424346032 107542.086129715 114352.049912759 156704.628676035 46606.8876333691 84371.5649973204 39078.943753118 53973.9272609718 93847.2809749297 103063.924401825 46632.8681602238 21511.2857190276 80042.8603009769 205238.937431337 119531.411176471 33413.7067629902 13995.6386932703 55233.4503224528 66684.8024839523 81776.1360065346 80264.4005714938 116084.331072876 114304.89192391 40637.6728506925 114820.148395663 14602.7690824832 49938.5148599264 55547.3690362097 127144.810331296 99613.4679108055 183927.517827667 58267.5058702765 180069.597942823 56851.5378962993 209133.304725912 351666.60986423 132110.180566241 169770.501814315 189808.048218484 223660.268429571 148237.81034511 56294.3261037411 247981.3282983 85915.2902675313 150718.632474772 317690.280814168 280292.308781704 101831.479231789 194110.506918658 27337.3817170329 97427.8538061772 149443.435496465 442659.078592472 47197.4972444741 98378.1999143557 161972.020198268 278841.5755076 124187.47645368 102277.322502725 284420.501498816 227621.159212032 333315.958618398 19541.271993354 209829.068906355 67749.1790771486 75678.3731152136 250752.87105696 120806.902150159 115678.738123926 289458.457950456 260945.901825593 354298.649369089 143285.365401862 237630.358976306 78388.5237523636 136551.958487207 130814.156148192 176876.31334616 97700.0720992813 25768.8950224672 65624.0606808735 264480.022153492 144627.976784279 388758.810848808 217952.579381883 128274.546415015 100251.911750501 114443.29220107 73539.6854470805 111058.56163891 110871.156044895 89157.1542677357 104033.37065276 28000.6439313152 171873.306554107 33612.6265133114 31482.8444653353 252567.887536209 135849.039016869 103800.070047286 110411.180176368 58788.6528785191 43817.4034485449 118547.955586222 68216.0194807068 145347.852015986 88677.7410494325 185340.282999276 C18:3 FA 12054.4898189207 41460.8512298998 36047.402031194 33579.7138900404 34264.6649789984 33059.819584827 36860.0811321243 45028.7142069694 69965.3614907727 14712.8882965135 39236.38292142 13876.6669197609 21474.3560722298 28142.5766379738 33415.1648526513 33415.6988890968 6173.73428834988 28766.6643652924 60808.1227749896 53742.8133520553 13604.5491424635 5292.6551925044 16277.4885371098 34847.4008837311 21696.3961728225 22120.9845217779 56166.1739052059 38332.9264311847 9539.42057972392 32657.2007511928 3880.4068789182 11706.3257927123 16878.7098343647 26171.9529097968 33254.2750142655 94768.6544182924 17400.9097949278 135764.715941691 22187.3776646854 54824.0634090059 165828.544604878 46542.8221249184 143254.699968737 45480.3635126036 113878.194890337 98406.422184896 22034.406040705 47833.9273275024 28523.8282291194 40582.4704471128 81491.3558749712 96943.9504658561 20642.7756719067 102795.656171215 5979.15946568595 15210.8037469631 51512.949103643 174894.480384802 12861.0699524505 24329.5608122365 75359.9084677759 121119.352166983 56023.6272479608 56118.5693067187 135528.547901333 121194.294646158 183331.522737107 8524.51330245149 76361.5680457968 28049.7161144547 8333.74736973657 106206.646462624 59713.1048094234 42848.3157074578 113403.492147182 68016.7046009043 94024.9844695526 135567.029216236 133968.716540417 51019.0954729234 121547.794953216 54009.5584536541 49330.6666547696 34280.8990142817 17001.276009931 31801.6850029719 93428.0770931497 61659.117822065 123380.526476482 79589.0159568148 25786.4471558208 37434.6361031963 8869.38876454075 30277.8643227601 11512.8377586063 49369.1389776304 49493.8029767041 44836.1019961135 5880.65297033346 80836.7542647423 6335.03508532431 13567.5689862139 80181.4957543047 53998.544269914 6668.5019541397 52163.3422387182 42465.1203489007 8824.41016258082 49743.2089530201 12639.9230070477 37849.5509220849 64163.2454807112 36790.2692901051 PC 38:4_1 2094365.22049272 3385982.01530504 2420499.16981331 3487777.1833672 3373861.66421656 2312310.65710458 3127046.43980879 2355724.53417526 2557837.85732758 4147996.72282412 2630621.3341877 2969085.69652481 2999644.44046625 1991632.82221538 2225863.25593521 2763683.26534726 4035725.1522578 2828088.57169271 1997191.88365444 2315056.88061346 4502862.93615974 2477484.22477593 3280497.26122312 2609174.89336438 2454486.57815564 3734555.96644656 2966181.03469256 2930584.50218892 2371984.01990916 2209460.86529759 3331405.51592273 1883148.17571799 2117228.89257991 2073012.12355073 1763794.51415384 1690881.03140401 1962018.12625765 2685465.3530478 2585076.40844633 1652824.26830757 1775468.20090907 2166774.90183802 2132287.70635268 1838535.60025003 2446474.23544664 2070679.31786262 2341003.14764844 1756868.39696825 2922776.985101 2020238.77850732 1538070.33575861 2113890.37236577 2184987.20541432 1989076.44951076 1497891.50140878 1915631.74229604 1406520.34310899 1072902.18172056 2431900.33381362 1934560.05029211 2557752.03610468 1925783.60069409 2437616.51491368 3542278.84165504 3770003.70279553 2894153.54805279 3391086.13794116 2093124.57338445 3290313.73870561 4125331.58438991 89135.5888635582 2456590.69479119 4199420.67446123 3331761.81521722 2225866.63067487 2530042.85716382 1541194.06084263 2054707.79156601 1942514.42147635 197833.948782802 3215912.67136459 2284220.95669423 1871580.69899219 2663447.97855769 1378043.26574917 156131.076351447 1839092.67496199 1293656.13026347 983376.475589294 1468676.64248621 816184.689536077 868553.878083806 458053.299105544 548960.707931051 992652.421315777 556620.644639708 983786.154874486 796342.749660842 878009.151188019 629043.791319409 1236470.29312936 1587237.52394176 1364383.88495288 223309.593534052 315091.643097644 436772.479465373 296778.376215275 455327.571925651 447410.62100874 939909.012516092 790734.183256789 533502.25166102 156120.974903303 Betaine 82439.7583692777 100559.890506248 123959.709737931 86134.7510121712 183940.213217715 213315.225079368 179310.008925262 331536.315810081 115976.555828859 82662.9997912804 117108.49114169 90758.7403987811 323174.60575399 353956.691902556 137853.726156567 50505.3841508195 118575.887540601 137222.044046915 384920.405218531 140228.008247013 197081.269658532 77565.8513520431 82799.686177447 239279.984797184 155853.144889672 89416.7050716519 157345.916667751 95089.532023952 147568.835654111 150280.188157814 163945.844286975 227102.155104753 152413.998583372 61851.879107769 181840.293513938 74651.3657986099 89325.5621188212 187925.445523025 103399.67728979 118666.093733011 131099.316756181 133373.848354371 225573.11890679 121872.214861881 69193.9196626896 73277.3401853172 45578.013199536 185788.179782077 123678.162009872 206883.382010674 308148.734782708 129436.796555714 79007.0894280682 94826.6512584973 65438.4223185616 133356.644411884 145327.408006503 136177.201426424 439928.853601867 103178.822265475 42276.201369837 135225.078356537 80870.8703008198 204994.958866608 65217.365422611 128222.121948653 68076.9232242818 44747.1980537472 211297.14903014 107128.598838154 67429.749370208 256746.043963024 65942.5506624495 77909.7884245053 89545.8314933866 88926.6364829551 124368.717633988 65214.8354637536 134472.444917338 175083.650138563 209123.875152026 78330.3934458789 119472.43110719 108386.622334107 45353.629782902 166361.676229095 48186.9072525348 38854.92320719 58189.4058414665 182801.907300547 148790.789042935 223304.543560899 432096.107552191 427278.831066587 360284.05563679 138859.948750663 279045.596462255 310375.146828058 115627.188470739 96372.3695232237 50900.8989852199 475033.128993758 192707.551162028 165562.964515138 168639.892318833 70282.8096991309 72439.211675575 76763.754896474 88891.3149149461 146169.586550814 229603.415040483 218536.66927871 348827.722727273 Phenylalanine 4906407.20673367 4568449.7161927 5766633.58389855 4775172.32273407 4013196.9454205 5427081.01569668 5360618.53480966 5001910.5018231 4930098.82497172 5413045.50524614 5564598.65120574 5709603.82164625 7080181.84771621 5264799.81717783 4544313.48265767 4256135.70790454 4654225.26102637 5357017.88816587 5290384.05158571 5334013.34053084 4865524.62091124 6047827.17433572 5900780.91393885 5085073.52691127 4566636.34215441 5097528.03418967 4674741.76675018 5355235.19946077 6019804.7057472 4621442.62210009 5869042.14047927 5171399.72427872 4863495.69277809 3852247.17125313 4280127.11476988 4061571.30516863 3660098.17965801 3270416.42738239 3743874.97008393 4683520.66597494 4506584.02267419 4377336.94695253 4731857.9716616 4715725.02744762 4370794.7039988 4068817.23244818 3808066.16003575 3447508.65360915 3294454.59737835 3865085.50205994 4256005.21025071 3866179.40549058 4219219.57587095 3608090.04447376 3896392.94817234 4085961.84023852 4091217.79928186 3361591.15931693 5242090.57599244 4069973.23760338 3710622.56558302 5093151.23548727 3485012.9243106 3117376.60002752 3668282.26455738 4063748.46797533 3804258.88267269 3800823.97385898 3877258.35862692 3847070.59420015 5200377.13971435 3858113.45605192 3759498.00113438 4085835.87371062 3943134.63470876 3534773.92097165 3451660.40488056 3613591.84644546 3624826.25007056 4229235.81715621 3797509.64056501 3744055.89661668 3701965.34426976 3395421.89279039 3879912.32865437 4704925.87809797 4309235.15829749 4233355.59258905 4956486.85431259 4121353.51399047 4134638.88690395 4202808.88825599 4386135.61198832 4676809.10722972 4357275.93235609 5122493.83078591 4770821.29060341 5485720.18558406 4867334.35827528 4588224.29906594 4121519.61912518 4980419.58201461 4270696.70070106 4636278.47103338 4771679.2230916 4543621.04174125 5063342.42998573 5652125.03918628 4555217.21739489 4487400.82679271 4548422.90204422 4485911.51035555 3973567.9240704 Phenylacetaldehyde 103947.092464377 97746.1921743288 124776.530696007 101926.856006578 83108.4452112961 114880.359866697 115581.616972203 109488.714782082 112243.800450211 121546.017836219 124904.844291334 120796.168281697 158709.117828473 113321.695220829 99271.0937834506 93755.1710903886 104936.341389119 118856.974939207 115221.11243108 121575.625732321 105932.505451236 125810.286448725 128714.15136901 116060.444050071 96730.6199069171 113812.7475578 104614.851572626 114594.767003583 130543.598133016 97449.9988231916 127030.76431132 112874.875805809 110264.576359429 80053.2286767836 92808.1603108675 87271.883407324 77260.6618043423 67706.2361152474 80070.7897645397 101421.585676661 95658.3037248289 95701.2761191914 102498.170091882 100713.965919412 94516.829446087 85890.3076523249 81873.4298696577 70605.9373138452 69881.4260908979 84761.3238937364 92271.8971155439 82481.4675059195 92657.4522639083 78434.8602117062 85871.4897305716 88193.8500922186 86596.2379673151 75494.91976509 115296.110444016 89448.7616304284 81162.1738850462 110935.609555976 75581.2717704165 69991.6457547385 79602.8295748588 86851.236674667 79124.771443775 75687.7950227062 85711.8201884223 78783.7396762101 116230.016029424 80518.1294571365 81963.2848707977 83300.3520845637 87974.7620612128 78547.4381971871 70666.8083560705 79416.7211474808 72947.1524326578 89837.1981686817 80967.6515737174 82023.6032533831 84008.4601477026 74829.4673731012 80286.3624449249 105397.010876113 94480.8426888303 95694.6346129963 117143.877469983 97712.708824871 100294.486573168 105150.989542635 99173.7694387168 103334.163838934 96034.3534275747 110261.870811053 108317.094093694 123717.773633613 107777.468628241 104694.865974162 93929.6772863686 105163.132326222 96044.9546698948 104258.959530746 99585.6262831054 93043.8975379412 109634.671472074 127892.129529067 103131.087495697 102070.239931368 103047.337309972 98935.8092296254 90037.3826519272 SM 18:1;O2/16:0_1 7693032.10960682 10039241.5389426 9001416.29893294 6821238.85207045 9144140.20894472 6712175.47530977 8154384.21050748 6168992.76336566 8760606.08050277 7648185.56513029 9289271.55768369 8095372.57356086 4310268.66077447 7091343.21269316 6007750.93065112 10723142.7480951 9014171.39106253 7358982.75225813 6479995.41726896 7745441.90343769 12771180.5465471 9202690.05301916 7400337.19703901 4084875.40151894 7717210.78217027 10167444.5818013 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687161.604499799 528510.640689017 781879.002086366 586730.285040824 278650.140349585 262904.118007534 366436.009761147 472270.379709145 Threonine 467344.894140462 387999.603453978 445672.348258057 471396.125989807 535121.045895558 386529.702439572 465112.540063154 539881.014540385 519069.367839851 556797.921697846 523998.854125043 644995.52283462 669574.895339566 557139.247257974 560132.255306646 440625.383490116 529398.04339158 411151.546369013 491539.097322179 423739.312991386 454774.374116889 513205.899384828 480805.992125219 677974.624697431 527007.427362398 652872.763301572 625009.178636813 536720.340629429 608718.849311812 377659.873637319 582982.637675618 539882.924524454 543407.507818507 482598.98049048 448862.599741399 402349.023216345 503298.159296667 464340.287192489 818524.156777385 577346.944244623 478909.950603905 418009.614956104 585790.214895496 558988.91100698 496258.271211378 636873.45272758 461722.601597256 496417.816026757 373442.758218005 421299.06909342 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466526.111598534 432138.950303933 653526.148194185 505146.090344548 cis-4-Hydroxyproline 265432.955297254 356909.337442375 245023.725530326 384271.018915275 312604.824769456 371417.959049463 571403.231922314 585019.403921758 358754.958704011 636696.911165238 433374.164201545 624479.700031416 605762.207677557 429378.089338014 389997.150396528 325663.811652342 924694.202438356 604910.366514779 312585.455936026 513727.412989715 301868.73844877 486084.896900525 449981.071535411 822433.64904896 287042.72210693 713130.981110227 408362.143669043 904958.658223245 1438735.82670699 487607.490452289 1274447.96266634 553902.617384815 414661.443841535 648934.710108748 429912.973042057 504586.657214706 520960.091548855 473600.734131189 1733243.11516641 344368.101563421 415089.827251295 832760.664402257 1293237.30432392 1270398.83099982 442526.827689702 608026.552209779 1099798.57166924 391271.068731117 1226287.41129845 574787.17477664 443069.070405679 251376.645674112 593879.519694403 333875.831942117 374244.011794949 339940.745244382 868573.820790452 230589.130492523 762620.144589102 345664.214967783 592817.589046451 896953.990493882 433466.124557297 520577.034664655 469395.680194084 238766.957422133 414115.587316989 321907.587339001 485695.522308925 474205.322717605 953354.245994117 285660.364177734 629607.787580478 685756.617495646 387394.055523859 371562.017416734 297371.028553382 457678.905239896 229940.707840955 1793647.88265088 313722.374784305 413767.118395014 389063.206324823 355647.735581795 339241.936137908 650681.190174611 637648.615181314 343406.502075872 432639.006711045 305399.510007441 538821.309502647 473036.048923366 413819.066808892 395434.999939854 343369.418237962 524399.739755759 497858.052214523 447119.035794849 443204.856135708 1142261.75691242 557676.933639128 323738.625691504 336178.745545521 381981.706693935 394935.548307242 438851.644121597 615405.310684385 889154.150348995 411785.532672217 411889.6647292 599827.982029473 505340.25991046 420717.729913579 Taurine_1 662238.338573859 559954.090841993 580356.555530792 542764.079355218 423668.020829772 784553.183298462 635189.537043987 601350.327269801 553443.027776746 570696.640882065 503368.363730943 668073.687121268 755044.972896753 404335.500344752 620045.593617051 565555.583670666 455429.14058611 592200.51470511 423002.847083749 429659.165530851 611956.500561748 559224.833084053 610409.692597722 605449.797143056 471369.115033587 679658.836020246 516165.368087801 461013.710091403 697798.322832773 725635.972904469 530732.156699849 384192.869952753 476942.630923477 550838.426983506 496170.55179084 401556.58652287 600161.188609329 423505.486078168 454984.252055176 435128.614273192 371209.309125849 483269.443871814 521577.83218349 370511.698302826 531105.102353052 570786.889998265 514105.592635008 558507.243107894 436183.965541498 517888.420773273 464547.696880202 587878.977814126 514381.027755126 412924.455315855 468872.646027295 490373.749055018 494135.070175346 342296.088324868 1419168.68791612 487481.941076155 552418.422512542 477591.92579922 359824.793774676 434186.532044344 332800.300677344 473153.272962445 389783.881726491 474577.908801323 450286.70606682 397854.382320386 689341.197419121 508240.358274341 427786.809551663 454816.280824955 682710.698961928 371300.756203787 333413.220341423 400578.193284204 383160.393532442 685240.738227293 439402.802043548 563200.349162354 381499.611540435 453662.272815947 502278.860345335 534934.490887853 564770.16078124 489315.55395067 487725.046181806 514531.573238298 574438.112086767 465700.019364908 404764.790734127 483586.29314736 489904.966878516 549168.252725819 395344.323662728 441508.217747825 530888.850418433 417515.909649345 644921.872052444 477507.294564121 640414.513738266 446833.494863724 453808.573487473 577145.123290937 583745.528306105 559880.25159567 466299.141177233 397441.129760781 668577.765761706 422034.596865301 602446.46246222 7-Hydroxymitragynine 512796.558049683 414809.621380889 395023.59915189 488004.610680789 452992.010815033 507520.090452631 573563.299653644 524793.918338865 552494.754204898 555408.049726771 540476.908539552 540858.642701218 533320.782423923 571415.278252648 651626.757572199 549905.692150062 605800.732985789 546047.471836323 581951.551768689 629888.492570421 692846.793315554 762236.21440741 617444.320481415 632221.392303302 677411.46344968 570353.821289145 684048.833552232 643038.815517818 862833.921194189 616955.576172229 870147.812256171 714397.892656334 736255.715802684 349365.016810485 276240.537984844 1161605.46962448 342429.149231072 982193.004403523 290244.27540103 308170.296397073 448786.36337051 328392.628811055 319522.668312382 287328.298208163 1437749.39684422 1662332.32647029 990882.751756404 371445.243614832 451913.908176653 416273.145915101 463631.67851452 518862.778412098 124448.525222486 1002379.98005712 122730.354057361 265565.221565124 1069557.84561589 951415.392783768 667437.724222441 134770.469548735 616045.598828316 548155.594705982 1128469.24783936 377979.854842789 617219.63939411 284049.115474528 636168.214322675 342820.290541683 402926.277935959 4237811.1145801 1478386.54623016 627754.954062418 643739.271754364 17194305.2266025 339674.347436764 528545.087959821 572003.696737605 761620.836332016 821322.117389363 1360163.06395539 572642.396843552 582149.912593077 654412.884393539 612302.692523411 757028.008672549 665085.014950016 871576.312239216 760685.806263602 748859.735133435 740202.31356364 761204.486898445 581246.10063136 354906.621483478 640043.250129076 463191.264899143 1116824.31312431 985596.223922285 448924.223053158 516237.228105644 832720.045285231 480469.42685253 454456.057183873 379137.42661901 1238534.60798505 418817.599363364 998611.021593885 950057.369193954 430028.701003138 812044.695440889 736993.373338284 896606.502969037 1061912.49925905 1341890.95151391 .gamma.-Glutamyl-(S)-allyl-L-cysteine 1701773.93614272 1596556.56853153 1634429.55543779 1740929.87667241 1670960.73061372 1563233.61864516 1838917.37444023 1777068.26193034 2473719.6004461 1876751.4858723 1415489.76492306 1555596.07128325 1447268.04892883 1957891.63166066 2079893.67216755 1928437.90384933 2287151.80650246 1249051.00198543 1923848.32439764 2282103.06529488 1745534.37176839 2108512.14920402 1734894.52995099 1962555.30376235 1709466.34628668 1437313.58980141 2516652.48116652 2175157.95168686 1674219.84181059 2066323.90502324 1805015.32831365 1611591.79995122 1501693.31419517 1552228.0931307 1303751.16031121 3202102.16962284 1550198.2846033 2658999.02604883 1650647.01161907 1577572.25873404 2850725.59857638 1545093.61137097 2527277.06408801 1240083.78331235 3228337.4207243 3505809.09716508 1593710.58304693 1417697.21316809 1269232.61388944 1348204.50355291 2364541.15281161 2810150.98234792 1157181.50086448 3200677.01373707 1207188.87442625 1254354.41197096 2988713.22649423 3049611.20162696 865035.776634756 1138761.63891208 4207173.08147504 3026223.52508769 2957241.88563763 2160543.37208607 2517396.1156084 1995246.61548675 2337191.89358539 1568893.2522131 2417597.8425083 2232859.01173696 3654993.49805193 2067625.31508187 2251990.88592798 2025884.93727557 1688071.01881586 1856767.97868457 2045848.05821658 2388912.7147131 2724711.16145172 3436226.27711893 2076227.7377118 2070775.11613926 2105721.36150135 2118638.59492748 2392075.68333638 2875062.36129567 2545750.19674462 2283431.56777855 2635661.52589789 2438286.37654368 2269141.36884176 2020662.24851128 2818245.08367711 2701785.35140557 1401336.13456231 3199791.97127974 2793239.5314613 2774525.03890915 1347822.58822531 2633950.05676646 1531466.74480586 1310184.90882597 2346756.67447995 3195798.80355343 2875334.24986042 2847168.09622899 2947087.81042717 1305416.97712181 2932365.80750178 2612162.82463103 2609741.25732972 3071516.62928887 2604765.09672721 Pyridoxine 10163.9480235715 12331.0293344552 8612.33079028171 17612.0242990276 9083.79481817646 86976.411105774 26591.7274037904 14842.860179724 12956.8333419131 43938.3246437751 12688.6674471234 12808.4871147755 9606.20727741001 13532.948267551 12219.5828816271 10981.8819970966 38609.370243701 12842.2607948557 10310.5556532904 15702.4479419884 36490.5682621638 11806.8409668529 8373.23955158415 11873.3600531516 10417.8502736088 10848.2031091101 11552.9681138794 11958.9073256525 10754.9668121249 166456.367417994 11132.6710910072 15378.8015895181 9111.62972156008 12190.4471041874 11084.5912762465 14722.9020705584 10787.8062750083 38290.7805719238 118001.329985288 9242.50958988402 18388.0742183887 10945.4801876388 15174.4506446121 9069.90471324633 20968.337570104 13774.0719598043 58354.4844373002 12020.3037050731 28782.4011977988 10828.2452786957 13444.8188170856 99503.0294273606 9697.55604839784 13744.6047973999 7802.82237801079 8683.91541909488 13796.0636233224 12833.598107622 14813.5514178062 9076.76081199906 12685.1167729877 18496.7104194331 11123.8432112006 19010.3405572049 10092.1119378454 12617.1087090779 11130.3232105073 13903.0309556765 18478.9641107871 14312.4826472279 9302.23374708602 9930.84505699126 86379.6496641099 64826.9302954318 12354.1871985277 13304.9998276679 12524.7443874758 26565.6721643839 13762.6335856066 22419.0879512786 12655.0534134408 12550.2647155484 13895.4738363316 13309.5776461815 14069.2045785147 14136.9211088502 13834.1171033113 8710.8063631435 11168.6389251495 11962.1228623091 82536.576070258 371699.840505675 176969.226648818 15807.9059438449 5799.30419892137 12747.8015612071 12663.3452576119 42807.1232161698 10473.0900573524 13056.0587314414 8242.33730196726 11147.3410063829 16328.4368791781 12524.4208108316 3022.24810145014 14522.4642118363 13200.4750028701 8705.03616383463 12274.7869336115 9770.51049707404 53648.3910657425 14695.8905735913 10467.1701681585 4-Fluoraniline 22990.2098316056 21291.1520430646 21026.483828945 25727.0890182619 20893.3633208152 19679.1239427585 27059.568425622 24809.3399797907 19539.1842986441 22086.1207790443 16065.0251808444 24517.9955483742 18679.9397187045 26242.2103872066 29423.1005260239 22455.0184528511 26370.494640928 17243.2159073786 24513.4782005428 21488.0031916247 26954.4710417154 25743.1348279414 26007.8073361037 20589.0419511367 25278.88316897 21809.4209687717 30717.0554118808 24943.3796567736 23790.8935340491 20115.5114742247 22171.3003452526 26740.1703938903 23187.930557524 31059.117847422 32005.5332300134 42657.3037618469 29138.3830378817 33120.1133575118 35280.3410394947 31636.7052482844 35958.5018601056 37260.5674236205 34602.3939515654 28856.0412018256 36296.4199372591 40400.3616977606 32258.142360624 32896.868202598 28626.7300243516 33336.1659606664 34642.1103882352 29503.5507876928 23671.2440787002 42405.6742411986 18949.8869038998 33884.4795421755 30366.0956905977 43659.6235920733 53968.1207721228 19675.9867025849 43614.5539123094 41385.9088434477 36555.7925601731 26364.4534655181 24871.7654601465 17990.8722359761 20046.5226590676 28259.6262588572 25634.4541873456 24802.9173404701 34524.2404597851 21376.966354478 22678.7000076515 22511.2329902096 24261.6466975714 20505.7744283765 22316.6751066124 25895.5148737322 28866.0145334217 35592.4501966528 22085.8366264452 26915.3264738879 21395.0217089222 23566.8606788111 24211.0110317534 26598.2720089751 31578.6790475583 26185.4284307191 28724.9645778812 28513.52506377 21350.6116343063 23355.1444047385 25632.494686299 38100.7843483544 31923.3972399385 35369.4989716871 30883.6152950204 32725.1114980331 29339.2249367278 28903.4520925353 36401.4604776389 34729.261182164 32316.216197962 45451.5059441614 42684.5491943575 37809.872432442 48217.8231148559 39406.044185861 35989.1479987945 32603.3651378949 36403.0176936501 38966.2525026702 36914.965350697 MMV687248 3306091.24964955 3046960.24604066 3060150.577207 3291977.12208977 3199078.28090564 3028958.92066272 3543423.12355432 3039828.03720728 3251914.54779472 2983148.38620028 2678736.64499663 3117022.88537526 2945136.81532152 3306783.45037214 3719502.4121024 3103688.09027663 3531145.79611062 2535414.66743171 2735616.90347027 2797152.39393939 3317562.31140014 3670554.41859018 3181832.87291876 2521963.25010238 2920165.53512334 2596493.65018703 2981555.94288945 2827323.29642062 3109989.76368194 2863085.8302853 2959254.71406446 3079192.75811889 2809821.50995952 2867099.76775927 2622728.57057639 2814496.80997539 3315209.86143488 2514493.31368177 2584564.30771219 2882148.32319943 2896667.28525765 2925389.59797524 2438235.79652325 2788660.6938344 2957247.61324843 2953522.00100124 3042276.25791057 3193516.74145827 2726823.51227743 2935491.05333616 2854823.29715521 2585760.22428625 2860759.91737518 2919409.34315835 2940921.35027706 3090524.3868954 2551045.27914318 2634026.74747318 2318830.85369497 2642209.73454827 3232747.3937882 2834878.39862364 2423686.8227757 3545126.14785624 3614833.39524896 3275963.30841 2984189.1765589 4146272.75208772 3251414.20446872 3020840.4833237 2982891.28106827 2824219.58862227 2825541.95402812 2737844.65450875 2989033.53179165 2462995.83182958 2982937.39592853 3068857.7318658 3595491.39829692 3372614.87963413 2801204.67263734 2714349.28138467 2630734.86535414 2859314.27829376 3139896.63908708 3255997.25870597 2979137.46723433 2890364.15826879 2937813.91215278 2646356.02989842 2644751.09883456 2394434.77329396 3122395.01962189 3467447.7720253 3648313.27458144 3566421.20878512 3389495.55104349 3338459.17135392 3733446.60363179 2878972.73314021 3704576.74843693 3199061.30493013 2439546.33705673 3080392.57386236 2981895.89635709 3264247.4626838 3226048.69577236 3407919.28944636 3093914.120023 2591187.64544323 2875633.50673883 3017443.44588092 2749873.1090011 MMV028694 267280.015624813 490451.410858113 322564.029569334 438186.795235361 489245.984914312 2511340.93982981 507470.929748348 1059365.74332177 366918.89749801 593713.197595602 2184973.88823237 311922.647000138 982631.412211298 512100.195710423 852188.06549843 740511.679004842 295514.033747908 569129.594667005 766091.696436924 1956357.70609361 793462.232350306 356075.093114912 519015.749300341 481634.156852223 784777.560552661 481581.163527778 287290.318722042 293169.770498782 632620.500655271 1173828.57434832 285162.64169699 528944.684118534 355295.549995872 604418.574347442 1456855.55617288 560846.302381059 565322.7133596 408199.626458496 271291.559355336 1012888.76221922 804653.517008149 256465.287417349 1040797.62088368 609842.260593216 537374.905326865 510427.264669071 146052.475503098 340793.139103006 690015.263488777 603936.104051202 644972.509319152 1449862.66587569 756468.130461861 292735.084707367 690485.197266237 447313.901502694 780111.405508006 586671.500536184 2098585.65512636 672988.843441457 573512.227696046 891779.490670269 1232828.63410026 671532.59836527 365848.952363154 779916.76606892 416765.13004563 401772.673327966 684727.214373773 382005.692856704 856509.210652442 627378.561068504 251496.996368098 312596.212697305 520511.31724808 1026319.54166357 1344197.83448983 470535.568931476 857557.877392238 579825.048364833 708221.635064236 363974.552728745 1393643.92747505 821419.764936271 417812.286504982 569078.58125066 503147.535680264 436822.669523257 729520.463010591 714244.005942887 1741135.13764067 1041816.34484336 992196.864823365 1327142.22821393 586148.642974276 577747.233831475 1102460.53253989 1352263.40692324 656768.981976057 567619.859076401 471745.593967854 1357610.03634393 547654.695903987 811853.221068508 652019.929084375 555763.159932416 362638.044776853 446727.830718276 853411.40082923 1370905.16041961 1104136.18765318 406897.414987061 549315.050042552 PE O-18:2/20:4 2033236.37133879 2593706.34566291 1820698.1966366 2487070.08465552 2019412.79254903 1057585.20398015 2854370.845673 1943856.15202359 2651549.76781544 2450632.62897128 1938860.29536668 1755549.99229004 1683787.01274231 1046548.03876959 1090357.97386977 2104760.63176696 1477731.77108152 1922772.49230257 835082.602958932 1996868.41181908 2181356.10905914 2012461.90250529 1839966.57039203 1672909.61839567 1682142.88351602 2609134.11871966 1725485.34557772 2168897.74462568 1911007.02411519 1469756.98133318 1297757.03656978 936080.608271002 1358246.83137469 1600543.03782314 1177058.37491709 1517547.0063101 1240787.86650318 1978748.43264655 1214966.56267052 1123485.94326685 838474.605014752 2344373.99777427 1236970.88593536 1224296.00244956 1965900.90937249 1745993.66795435 1487459.09043393 909337.069876167 2035268.31326587 1439826.86347605 1231700.25188935 923459.637622704 2215597.27832992 2042792.59948271 926138.815286394 712694.537796509 1061507.0244156 341746.055296394 1081080.67028961 1051374.93979342 1790985.02913936 904435.846297226 1987463.45681158 3599949.57771448 1719845.02735258 2062173.99134471 1589792.27372173 869711.789082382 1647435.46913896 1622772.84170117 323511.875185811 941301.470416883 1255971.75795005 1566138.91372663 947167.300373161 1223066.46184349 278444.517040901 1158810.47563238 904858.907351403 558928.209723208 672506.857417339 1953096.78255285 1409642.17707983 1028183.31854727 891208.859755105 271168.716559366 1011748.47492584 915280.536662992 494076.907386229 638295.640883255 577464.897491217 812306.253679174 715639.650120113 364086.121392122 510506.976700127 793008.322225992 345090.094909079 1073296.57367366 728155.777178985 654726.407095834 880557.38484249 361719.850689833 1192865.66976732 482744.122067701 292333.066353469 479559.877614984 682808.177673526 436181.820831244 597064.934640072 622362.188908013 586988.20769333 515771.010977629 565698.425201132 PC 38:6_2 441424.933956655 452736.244166276 270363.012678446 552729.139243237 496598.475308492 482359.218275431 413263.952045043 338671.044722794 290536.667379782 867194.110980643 382570.022637616 560327.72480132 611874.812016134 311245.798674492 654734.568220977 587496.445256892 709369.473889513 479788.740174858 373375.951414887 356177.990103022 676286.608075467 707999.760316747 500473.877364582 523055.71017823 698390.876338551 559241.803520491 620221.825071393 534036.96541423 404514.166518565 485560.671910152 679613.900624387 279512.94420545 584619.168265883 335929.460251373 307912.828042201 366292.732089323 534438.302721062 323455.508530059 271172.203116119 199542.694580314 249895.306154734 305248.32887388 279858.824879492 187617.429074973 338532.090100936 444903.515893416 363542.673088267 289772.982673404 361808.918799004 345099.932468995 303958.688028552 455178.08400864 306184.797081049 312723.034181408 405861.166650619 524495.75001564 306368.127011883 202722.221943584 576554.118768314 314001.96765986 423586.312387104 257318.08155284 541492.301840651 265739.209501919 579855.28583522 316957.309644349 472825.608734669 304252.582109092 349048.79188685 539858.063667072 33685.8691816535 426019.696793838 705399.588293453 432175.596749164 247785.565331875 337813.792031781 247094.301239103 438659.145253832 356737.142735994 12225.289579247 415766.836963361 260390.030272765 210174.814223079 351319.680684282 82566.2645604205 9150.3403068953 98337.9289743513 69386.7329195045 144090.791774754 135591.266307543 73612.670530167 113948.817168913 66878.6748853346 85601.0279803405 118749.804869999 49628.2277617731 117894.879828581 124168.359702332 135711.585009112 33679.2187418434 131442.96972119 237343.857839376 105235.862914453 27438.9397880181 49207.9974548768 46892.0959200855 28753.5355021525 85142.6867918375 37036.0933177135 157687.564986801 145326.769731619 60878.2095461383 9706.06237305663 PC 34:2_1 5049366.12187912 7134458.66002481 5439757.00375723 7219683.09431197 6159983.68961806 10441005.7483534 10299974.9914468 7257513.71812493 7605946.45397929 20384588.7991169 6971642.22226119 6481959.51910334 13073216.3487747 5359221.54265215 5579961.16024479 7311686.4541246 17878865.7752644 8581339.6751537 5044973.50882003 5599175.7412092 14340205.9684725 11760625.3816116 7461701.51601674 16353818.5787639 6602039.61785423 17968995.5274652 8714369.38975786 10651293.6037049 5970845.52901101 13556004.8614835 22902568.5265939 8261426.40880914 8182123.57318062 8467118.09710698 7550666.2991279 9478096.23040756 9391532.45948661 10645795.8701695 8410829.54345526 4975856.90707552 5118860.10284288 7913143.27917015 7979696.48813313 4838283.41028692 9323139.17261983 7818430.51960701 13225300.0634973 6031553.85491695 10051597.9467925 9872042.60693022 5137050.74277398 13090085.6464581 8798474.53528997 6777577.03032948 6535495.3716172 6242744.95425436 5027265.13735985 4386361.70016641 9443893.01162434 10326704.7187113 6395484.22980813 4400882.44348479 12181234.836349 12669777.9108418 5222924.77524094 5352277.48651169 5610091.37041617 6400144.14733988 3971611.47407166 9651886.46474407 8252120.59040366 5642453.07672647 11890772.3839159 7196656.17951239 7026660.51607239 7999640.76168874 3240867.33091208 5478025.13904008 7412017.32378982 12757260.0737518 13265870.3608527 6393727.26838143 5926139.00641108 10563810.2671438 6707608.58096632 12350862.6932542 8052730.74634479 5868711.19309053 7086153.17380701 8661668.51650071 12571171.7004121 5926264.82429723 6964236.63732769 8776814.13594619 8706886.56493603 5513320.48052769 9195552.24708762 9880523.78009148 5926765.12962501 7171176.78635401 9439946.69327862 10469143.1867825 8252818.63374853 7286533.67758705 6110208.99931902 8588873.04753301 7568566.61784574 8869008.13811506 8914529.88445801 16018376.9712989 13207357.215399 7863183.53746263 7728359.784187 PC 33:1_1 584257.011059554 582872.498947747 828294.510079973 331237.935648457 624599.171168888 471774.033518668 480585.329900541 367113.728845551 752383.842171519 370308.035061829 555954.077240101 498654.189285125 206356.494624344 366325.360044541 315751.702454688 961755.246238939 521978.582144744 413626.154843532 385013.275087734 327101.544488431 529026.503702497 642445.967519722 590005.169026451 257152.63182701 342389.826191189 768412.638403697 425203.306320451 548416.391924535 183601.859644579 524183.418142697 280116.935082368 563540.571506515 370292.138758068 715296.388800219 632115.063199575 640385.550205214 835590.915147206 717294.430453485 625141.671583831 370457.32573208 323815.652570834 638485.789642091 437874.802068063 400791.33510741 884944.275522039 1124865.23783298 778052.87283865 485928.116467115 540761.349850446 618706.548380752 292023.059373093 686115.279703234 739073.892511975 910129.227225081 969189.490147723 462400.337965449 159845.840883032 626963.273935857 740971.690585685 524730.401773883 677232.63009906 231963.625501693 638743.267047544 496838.59870298 533782.425406103 479063.236593638 504967.853766678 484692.607284143 83022.8868516694 487373.723356378 889676.156189789 226471.207000483 207727.360987176 167895.932117706 276475.794531104 206743.98352486 97531.5368329797 258508.94765758 356438.591779693 237798.276967145 118364.551478431 313004.914254056 178241.984828983 447066.1817596 424835.265849615 137779.190789917 614324.104975027 639297.22613954 504648.740903007 336725.123031626 401862.369017767 331118.074596735 282909.838159294 320651.266360475 569767.888287041 139761.489749353 129582.286098744 378268.066100841 136618.481901944 364911.046204756 570819.677026867 287867.589909687 350318.537643496 361319.640347939 302616.982613456 371165.602308379 271017.149942718 901317.549900689 342750.161765183 522295.035920904 344169.027620029 209220.420395915 214405.176776789 PC 16:0/16:0_1 970587.414710067 2370595.81673032 1716330.11285607 1540938.84986548 1698892.03607909 2011684.13649878 1693548.98496442 1244495.01398348 1663788.65010988 1911676.34885974 1779637.18434686 1739181.1625636 768482.443131738 1334074.06852203 1449290.79894027 2363352.03791758 3036054.97950563 1594158.52281926 1254152.00220351 1534557.40365516 2873221.60230956 2061903.58449009 1825442.28448359 900136.873019372 1750232.95037575 2351747.20289544 2121837.54136666 2080557.8434696 1043315.46335285 2869763.08236952 1671607.83917235 1879454.81625567 1771873.68757251 1939803.7717587 1744082.97497943 1514773.34677468 2289369.05934507 2373570.7165641 2066605.37123858 1418045.55968589 1249536.09281767 1509262.45184498 1118647.84189084 1489030.96531124 2277274.51850131 2586164.69415273 2190452.15283178 1914881.99802491 2242163.82687002 1911926.40761002 1064875.44661134 3119775.8217118 2196987.87154561 1991500.47328458 2363838.91707757 2009772.36926872 989257.590749927 1399510.46432224 3041748.53044591 2582352.72004307 1933318.1864157 1305647.49370647 2823605.28360398 2242670.9488087 1297226.25231617 1244596.62217142 1295014.46747495 1229275.88600196 912409.313963573 1723207.72334516 2669654.80985556 1094061.93180435 1269180.97636613 1335821.09520015 1163431.94160968 1363859.9453054 828329.229574845 1354628.97453801 1719180.09831875 2090419.13356027 1148126.97424202 1292221.28314256 1149813.9768369 1825617.48653227 1249846.93965153 1435708.81232004 2345239.92824146 1405326.153832 1118519.33862417 1209692.62259463 1879605.41103126 1154128.40019489 1229584.94574701 1595664.93374686 1794805.72602449 796408.9623933 1123082.70779263 1610213.59993304 1298026.35130175 1424421.84067044 1976479.92273807 1864225.63150606 1649891.91953466 1672848.44476838 1543102.43741301 1717357.28277302 1469492.16003172 1784977.30366709 1676636.97439018 2491169.48413268 1890292.47336606 1436129.5872328 1757960.88534802 Trigonelline_1 7544.24127050589 58478.4096413478 524.314006350754 3049.33390696696 2078.40605346865 1519.20429605055 229104.943298079 792578.438711655 24797.659160869 3541.11699666054 462.198320802264 504.670214099913 10445.7749361021 869.724964593685 29196.7721101928 6468.42022411115 659.107156551483 249788.253787845 19777.0469641085 6183.42208963664 12235.9861668731 972.690670501859 581.987619553728 25066.24488635 705.474393025541 609.768694720309 17194.1935160542 79973.9810948731 391232.919661627 1809.1822064216 137763.99169984 745.85462355877 7962.83131310424 13062.4370270393 19111.1696819761 4204.53077025883 1204875.77872241 105414.92571405 4886.74052310504 1638.90300758467 6732.98284738664 198978.385195477 172046.101019777 1200.5595388221 4285.67671953827 10251.486367473 188750.828873886 1328.92113382135 203.72137183985 8152.68641230018 2016892.34426635 29110.7709403732 1031.23239941587 416.648589927424 11341.1571000157 1141.94069545394 1191458.48147886 4726.75968152593 746758.756199417 617.347556110081 723.984609697573 5156.1909398849 6110.80933604657 3418.00431284889 2130.20277820443 423.498630642888 386.099835150551 2385.33668182663 79620.3048487577 25800.0627141146 72696.2528775587 69427.4052551264 978.767580525881 953.747732787997 9065.31280055215 916.972559673158 802.818118664179 2705.64861784019 1773.94394962922 25696.2546382047 7407.67198638787 2705.06425993921 69218.2313286101 11808.4779182476 781.014274681584 8849.22475246994 287602.982844575 796.666470086867 65364.6236380206 64739.8634194174 30060.7564657602 67846.7295446417 7082.88996450201 837.509789265888 28242.6647993771 1111952.12696631 2957.76335215696 3165.20849086667 35728.7967704717 682.401260716009 3688.62376484186 953.984480610103 487.884923534818 3068.95735519573 10331.9272276923 1509.16430414382 2147.27395021025 4787.84374716899 861.523716686646 1289.95239522416 3959.52653405934 33912.0332826668 1313.66856782557 PC 40:6_1 369005.766093657 624536.930378643 433104.779434374 570834.255035478 482833.853899612 443476.785848152 579137.429182281 430114.83600662 455374.006757173 924126.520813566 390910.573792775 553849.774329078 631617.928077369 301092.294474173 381763.069481729 688556.114689256 573741.540131763 474287.1881277 383219.03505713 425290.522437145 688965.80722419 545994.157185889 860160.730186794 502829.378389749 655878.303754474 739298.834058863 586308.871021438 580771.804832858 257582.718933642 461715.193607248 809875.280120691 365332.279359253 351524.402198576 687334.165632899 539820.727536853 581709.97302391 850884.266608811 699138.674154446 750225.856425776 423551.208470887 414956.068698258 521793.070550368 698254.372609821 377387.11773805 636115.36735642 712603.629466473 2844764.27467034 471366.36057651 635103.496442759 796688.462137286 341543.502411177 558015.202788546 625762.690864308 616975.158173979 728559.874755326 683027.623760025 314272.457711562 454620.085394113 765735.500789901 639392.545692408 752808.249018823 279707.132821987 720736.007094627 501629.883900728 754364.582781992 205587.440396889 434596.961400662 248550.109191194 265892.38999167 613773.442361359 634003.512203121 294755.007990175 494680.777995966 488099.844419247 174080.035637756 236183.421370485 161541.836969587 271474.064316418 285094.856148687 505462.831927224 378264.1065598 335670.057214722 235934.485044794 393843.463664356 232491.583775394 440271.440764594 273531.733615595 225967.236851423 248268.949033889 373747.299114822 207047.561646932 408698.357131298 313435.304319319 391031.042517011 422213.510145287 140348.645732403 316184.263364128 424065.087290306 257850.039273031 204194.194375373 404164.24490216 480781.855635438 416431.434262307 454015.600294559 246143.819880807 608231.028458796 265061.30760767 430489.414018942 317754.709352213 378752.252424897 375641.845457597 306480.188212219 559139.089774928 PC 36:2_1 6335588.11674995 6705585.98102496 4669098.09411245 5951566.72413938 5183652.93596883 4428494.55424395 4882839.31291335 3976511.48334614 6479410.38649817 3658124.11052752 4998161.87968019 5366186.78336082 3186519.39902243 5404161.37172693 3624281.88113593 7210329.62526187 6425440.15846057 5285820.79713862 5053810.68323692 5214261.06331528 7863823.0459989 6383483.27303356 4457506.15292717 3696509.53008049 4119443.62963938 6534973.03929896 5587092.88074602 6093185.28300474 3868812.26570169 5063387.8110713 4936721.13560877 6155694.38616412 4683117.68423327 6145120.21203975 5203100.49620399 4522141.2638701 7592287.14259858 6833275.76422992 6294605.50205613 5216293.95655484 4696933.96912464 5744289.66345542 4243770.20073929 5212117.78225985 7110633.64670075 8500538.39591931 6847732.01649015 7050390.71484394 6252512.3235181 5576974.92512317 3788968.768349 5378592.27216897 6346719.6970043 8087392.94579803 7095493.79532132 5186462.38192746 2991167.61619993 6200053.41074713 7935213.20343783 6932709.2254775 5330090.52671693 3870260.73557416 4221241.12729604 5283755.43006486 3143126.124111 3557090.32217994 3673767.74055026 6351789.81234116 2885524.71248353 4880152.07565737 7102221.55351907 2543745.20868035 3713737.18096156 4790750.59138384 3818190.47529476 3191685.28024431 3110910.50496502 3715911.2972555 3624156.46358253 5380711.67314096 2879062.43387686 4716537.94840733 4445530.02654907 4535392.67695761 6094340.11876662 3393739.15103267 5199019.13241974 4259352.9510198 2838367.60127291 3202974.90291132 3910042.8032639 4590538.83921458 3359926.47200334 4703928.02368005 5641185.71908081 2568872.79423813 2746845.79246137 4424458.01470373 3716223.61361221 4287920.48175745 5138384.99447817 4337681.00345742 5261846.59022894 3677707.2271905 2904952.42832619 4409322.20567852 5183906.88679766 3651431.36634056 3970875.68159495 3528302.18679114 3560754.52374153 3087734.20653644 3897900.27046536 SM 18:1;O2/16:0_2 4708638.6436858 5776620.38862447 5688463.14035252 4273384.18402363 5141965.68395019 4045894.23922939 4741701.52083536 3670905.52351483 4942240.6584343 4472149.64221466 5283344.06095539 5198684.01669953 2364725.4206933 4093360.25476176 3771971.55469678 7148220.88117182 5305210.37948489 4439187.61280613 4003463.79312484 4729671.92867107 6747560.29114874 5034304.41219493 4203944.4215544 2043273.27236171 4403004.16574409 6267399.68069222 5463024.29684233 4751849.47945323 3745625.47333989 3870117.85482374 3921756.83958103 4521776.24871801 4151560.88750657 5934893.00831544 5157816.96656922 4879318.4643995 6810349.53549938 6955513.13899539 5452872.3384019 4931972.09284285 4729544.40504884 6428750.50281269 3454406.44317816 5862875.22282935 7068915.66434985 6286032.29293163 6439489.80385388 7346101.56832859 7642913.16673003 5425872.39072876 4574776.63940476 6525769.03797517 7101979.27671911 7481209.23957332 7348695.8631065 6727026.15853305 4528298.66751101 3412647.8305054 8642303.88129776 6879477.23408371 6843588.60925679 4498460.61232213 6039390.68069222 4835515.31593049 3131011.5144356 3408133.61384117 3574130.64046382 4377256.3588151 3144525.98294945 4049560.98095556 3500882.7097494 2953611.46044671 3148095.71451049 3491725.59471795 3469791.63735025 3266500.56916405 1942811.73575648 2934681.36222649 3499191.95374275 3372110.28411067 2190754.8292532 3553122.71462883 2911753.56242979 4530162.89798502 4892083.99279441 2283942.16342567 5275562.73509748 3307735.81969925 2666207.26673855 3001799.42087347 3303652.21333288 3741985.25500154 2737241.71612173 3566721.84209738 3811734.31213368 2477168.73908036 1988243.81768595 4261894.28733729 4174441.99219658 3345988.26680925 4379729.40033289 4114026.00619284 5418812.87476139 3947487.35090011 2678497.66511339 3998900.83499831 3381013.9802467 2791594.39481582 3749531.41127798 3775924.81968832 2901974.67226111 3258796.58868794 4332532.74681434 Isoleucine 4911152.82900678 4189989.49078064 6063190.94716674 4521985.3123494 4299935.17054035 5706450.94659441 5947097.79070379 5708255.50691576 5822351.8515057 5278115.07466654 4934625.58825129 6714428.25643498 7456069.91016236 4325162.99596888 5426995.15408927 3992793.71435526 4403861.54614938 6037489.49762193 6050098.54680411 5899320.22765017 4290581.1821493 5382885.30616334 6557983.29073658 6723128.81447644 5009921.18441362 6477638.65100356 5792648.25591785 6265697.83610701 7175000.72902406 3856454.90514032 5418017.9195295 4429353.22523003 6173787.96048455 4640130.80763648 5150270.18571229 4749009.85886787 4069660.11613314 3605046.19001751 4330788.62779399 4541585.07796668 4458851.84288614 5661943.31737266 5423236.7398548 5285086.83397525 5368767.68112711 4047070.7754229 5314170.65532499 4181150.43623697 3779903.07646103 4419170.54845537 9093872.73601945 3979196.08348354 5194843.70786845 3437471.9525989 4128170.88005059 5280166.13800639 5777950.81483781 5138441.14066145 6305806.83699788 5152203.48559863 4501017.94364579 5263147.34081609 5078985.26874773 4136512.45539213 5358220.03033897 5899468.30485951 5397998.57791221 3881100.61772785 5272122.49490709 4386546.15057759 5247918.35727255 4652521.96287284 4993982.52412945 4485482.55940807 4348420.91558389 4655041.52524452 4699664.77474158 4426358.99362801 4464225.12396718 4504369.07611576 4657732.42462537 3776925.11772976 5123372.89440262 4319865.43183766 3826309.90409502 6007882.81033346 3914422.37536875 6223252.9688245 5830260.42783238 4914277.94661013 4750846.8271547 5667170.55517424 5738950.23268021 5266948.74015753 4568880.09328728 6010013.46318042 5262857.27572186 6148831.39611752 7209668.62306029 4164484.71637621 4855847.20595415 4748345.85649245 5475837.54457675 5557861.72316907 5048336.50732865 4537597.18085435 4567631.93748959 6360710.04139946 5403242.43899774 5849402.12934278 4729573.18933972 10663950.0278647 4816401.79257356 N-Methyl-proline 989704.810669098 630710.120597414 321500.930730569 738133.429466179 1064343.05509019 660739.330817653 570487.589869921 699726.841024465 298647.912386861 533006.782304333 788581.868088887 754855.302088583 974441.086754832 859220.797654672 428149.049155795 430305.737569473 1213047.72838179 763966.037880268 510820.484627106 1031505.3476695 865423.293136248 924393.55856171 897945.372943837 1363874.7130416 1006200.04070429 1082711.49224435 449425.917433862 661459.897845234 1989733.47114338 584063.704444265 876506.759868801 842286.961075258 480277.946858689 632111.099101165 679051.528073263 468114.341189498 427561.351605694 389920.465389075 253430.264126265 702503.73304063 690068.750266469 492651.077892657 871400.321888241 801141.535763831 412470.800777873 490464.881060394 652787.534713259 518914.596473898 484388.628680281 479688.845255339 934322.199950818 706805.556481516 710282.990463842 375831.42242091 455033.161133125 475564.700649925 1475901.67413767 504551.859346819 901823.921987584 753097.695558238 396865.479532205 813109.568927058 361675.435443571 409091.613594848 597519.391865305 375595.338256051 645370.048193391 1187058.64803661 1183181.72215787 765880.857203927 593238.600248022 422969.32953451 809594.208706645 690165.693158899 495055.170334119 578434.631181729 1080939.1190004 840095.96994764 420061.363714806 641126.530101953 935078.123940171 422793.792320678 859862.543399347 455663.312818731 1141301.77673986 1255959.04578121 611178.305785032 293266.778282681 590530.062285408 512163.748309497 842874.53510826 815334.308381657 886547.985577358 663416.763375458 1305409.99352407 1616007.32662424 1199794.05953939 953307.198831915 1896435.47691779 612731.943309721 460086.100440604 608825.779696678 803457.833509641 635054.592423751 496271.477659812 382094.672353676 452978.787112594 631720.452154953 849388.783251083 411470.156669392 646776.383559154 768419.191353513 824841.135973029 Pro-Phe 19947.2330617297 13824.1268751331 9217.97511263416 17881.0629086671 11689.4795948351 8479.84733826465 8421.80615975939 4793.62253270401 1036.65785752792 4567.7638419607 1465.7328599911 2406.75863076496 1374.8260913537 3352.36375722364 4121.0466129617 7400.85793673743 23524.2495748677 3740.41823421694 2304.8352155164 2120.18308321323 1964.23308549022 2336.77918821429 2370.74959427006 1969.27156401813 628.223730016316 2237.57218379524 14032.6007926703 5779.98668414158 3128.33817755533 3261.95878645788 1488.06907765597 2162.30175412533 1960.74043975734 2406.72121783762 3300.88953671272 2670.76757580632 1270.74134026895 1567.0106983384 6762.97184067808 4674.41062217347 6624.44030531342 4507.10636108691 6855.78642145001 22234.5005323362 8365.43163228412 2306.9110627837 1374.05225279103 1371.51702420393 2507.69529155099 2060.97126456967 1979.45452198704 6489.26167388531 8331.05802218385 1649.50114068354 1469.80068603634 1848.75959183843 3100.29152162301 615.203848646335 6666.49357436695 15428.7685454464 8693.79577348367 9106.00833842037 3298.28404116127 928.374149503675 710.05698457719 1144.5687896268 564.923232780186 478.013424199802 722.57088167104 450.826128909854 1339.39156497953 400.871846764562 456.228419639851 116.472746449431 695.514173083602 572.051346234829 214.258958205933 286.810267987623 382.556415833728 475.145835210733 1758.41090038242 754.974961660716 746.70901140397 834.059935868411 144.694852499529 1475.06769596721 1278.88526627949 3659.26803558095 1612.30667695218 445.629919906565 2880.05605480477 866.873996913488 851.329406639606 1298.69024576585 610.06926027772 2455.86236826498 1071.1657210038 1606.28110983755 1893.70508656436 647.288062712132 720.293009320823 454.993049902977 444.145472999904 467.01887636533 1223.50369665551 1113.50212357165 799.491422856889 1260.55187191264 611.273132550996 827.870007535244 402.686817410646 367.357727119869 871.332274352305 DL-2-Fluorophenylglycine 37327.5327474266 32984.5925948944 31692.6111106959 41399.0613137964 16724.5384705666 28936.8944688209 23433.5399727555 26251.9476187699 30587.5640863083 44974.5254661163 36019.1844348034 37266.6713240968 46615.875687397 32677.0350403276 36439.1683077762 33134.0935575938 30568.0003179761 36942.3171939327 36413.7032180284 35057.0989055689 36216.5590142463 37031.8616215957 39644.8074574824 47928.0496874422 39319.9122881733 41501.0988434976 40415.481806532 39848.4659745815 44755.6976419437 31010.4801486422 34296.6325202099 31796.7082192775 41787.9785047135 28324.6705831889 29667.446407194 26121.1778839571 26882.1532708236 26581.216060927 30171.6346160068 28268.3446294348 27587.4674110126 28710.2263830635 36511.3567895685 29539.201895372 28435.5289370853 36539.2663095665 20133.9359036022 19690.7571016144 26332.8032589875 31555.5073193885 27805.7366873305 29598.0518217916 26163.3505867889 20555.0639147005 30113.5193760212 40209.3498989236 31933.7383181491 25432.8347708177 37540.9906604022 31505.1985878896 25178.7482182705 30245.1640878464 29321.0302592071 30936.2800634575 26501.6846580488 34467.9645831071 33089.2923783678 34465.5503721702 34886.3025175739 26501.4044273868 49577.8331893177 28035.2955260429 21497.429513357 27098.3908502924 24702.2831330895 25047.3517785433 26605.2225984555 34388.2599881425 31801.1177402346 31432.9569632408 35841.4156980224 26356.0564246373 34915.2070167651 36870.2364823627 29182.6688537249 44448.8259597274 29476.0435511412 28669.6737118508 38673.7693334983 37254.0814999903 33860.2003707294 33348.9070478479 30834.4957905258 33860.9821249724 22839.087110986 35438.4995006863 36404.7369499255 35687.3778892973 36203.3553010063 23787.9438681668 29771.0187681278 29796.0234062557 22885.2346164174 22862.2515520646 35160.2693489289 30415.2003961277 28531.673895558 42139.0811941846 27110.5721641843 32003.9502192094 34290.4267235238 28527.3808068775 25652.0144974849 Galactosamine 66665.1731762278 51432.5116911808 124650.904850112 92736.8717200534 66350.3547294882 75806.699126099 79365.7408348445 75518.6161466619 93355.1967367228 85659.4547922133 71844.1673826949 93425.9123182601 92194.3899943675 47669.4108166397 55327.499128371 51208.0545149466 62728.7539397603 65309.6406645017 70335.5284902937 57705.6823227034 62379.2896237582 77856.3764592012 86491.9444132206 100155.737442824 77644.9579895395 81130.6033035562 89165.5639710882 101827.238204219 99684.5493389124 63298.8415896581 85680.6613580229 62598.3356742394 66618.0454865021 71315.6897789464 79475.9246753551 74707.8458272035 52768.9686950982 62625.0586432281 73516.9509839531 94463.0989228413 92288.2154587861 64552.5775458101 69024.6211452937 97643.2730396657 85249.5563056267 82340.5121823155 92532.2420452284 79185.0739452045 69626.8342789071 68377.6631897315 76173.5762212285 62022.2323496715 77046.5200119027 73303.5821061452 75545.8338643442 80776.5449645317 79203.4923162806 70326.2379201172 99392.5151666573 84370.414351217 70322.7837617784 108641.06102777 61325.1293735636 86329.1926787534 96651.2028688206 99811.2188347573 81262.2340034044 80974.7750993635 84384.5568248472 91595.8713016917 86594.1471960938 77833.6340944789 85563.4829860583 106044.508620967 87771.0335041104 85146.5306870578 104773.122782724 91666.0512736238 94645.4636878827 76143.2293771994 89046.6283771911 91952.1115237087 63403.6987564515 62711.3404209529 74016.2137176514 88804.2232951198 47333.4437735136 71866.3075500451 70032.055377149 58888.2205936112 65209.5518331329 54334.4078100776 74929.0700520736 87259.568434089 71268.9131783871 89371.9825326474 83885.7199194681 76918.7563008507 97583.700685076 80410.5030184027 88835.8375753584 67292.6562881528 70846.1780810062 92126.0501365169 85150.45487401 98831.3716028865 120231.571325756 72368.0516378602 70721.0567623874 62700.9063727451 78561.866802913 69713.9190756143 75857.6303574021 Trigonelline_2 600154.653592075 724108.682179095 86177.2088609701 488447.300505698 71086.2511242078 704155.446882062 141874.315898948 129530.290576756 26392.7561185114 162732.179348322 355675.02204009 998113.40184296 139559.047533553 2824376.50889604 297044.579856466 153119.56954056 289682.90310279 253228.606365768 161839.285554064 60599.7542389739 1022404.02164076 342639.857206345 77053.8291276031 124887.840914474 360892.549691864 44547.7513265344 184997.628336247 346465.403945028 554764.982273467 692029.862631919 243260.82655724 2015238.8147535 650769.988655411 62402.6406171005 52275.596201254 118475.270745096 255285.248644591 44907.067245865 320506.452302396 61826.0405885886 42841.585786383 53304.0256010224 89371.1669851168 149050.474569463 88228.7197614085 168560.043585512 299499.037145934 179484.129680373 75862.3925784785 368599.314674872 133071.308345715 679086.19426049 197598.181635039 221195.947608023 191529.908074392 180683.353205154 291540.012687521 71334.1281115017 184155.998255454 322999.391833 119673.494542845 346933.041080246 126739.168875053 72237.2435143566 103078.351209854 177086.118137057 26931.0426765635 489640.246348968 286617.141917564 163131.927986788 267898.102032252 257408.078197597 251682.679218855 275249.605074715 115779.422362213 203046.974529481 207356.170886022 1143316.73416975 104736.281603182 95383.4181613934 294434.217247879 236432.528801944 64336.7850659586 36355.587677126 409213.913378047 246516.891657874 1355056.95059226 39626.5734433204 93140.0944992038 250113.720345387 304046.361903072 314988.370401667 309789.491778237 388726.218662141 162130.544839479 170271.811301482 488412.591494831 147242.017002809 196856.332107454 116138.655429682 277217.99365855 587642.19517715 485938.228061122 212009.983166479 342973.926023559 266766.875808254 61336.4724342125 378882.478708597 237247.976718528 311485.28343779 511379.411597225 492745.211499227 252816.130237958 Pipecolic acid_1 587221.824980024 259333.858103714 917594.831600064 554109.806029741 278698.668921778 2716752.19026997 468190.118604363 401570.133418273 448402.05455636 494175.283122412 2085113.88107143 261573.611015913 441193.753149854 446643.553200936 437167.122791152 269304.84352198 984312.712140948 715771.470349231 421298.910887259 305878.604557531 539288.101254165 893647.456931768 565179.235339427 393967.700037669 443341.944588063 323351.911365575 281725.246351429 481278.246557915 543717.386105494 1780269.5101087 398606.105842471 517042.103870299 1034933.52330786 630735.021750904 320528.398521483 327343.117019672 297309.659545604 381486.384765886 1336811.16208701 634562.102307159 459399.677233629 375222.29223204 292005.443254742 1245124.11585352 703551.688515983 355483.469835913 350358.467950061 804335.48205431 306438.926604965 1878888.46961041 372484.124375239 831841.941408013 465390.9375771 250604.90692823 408784.015001448 386383.728389645 360599.084084494 364342.074805569 915462.229239209 444446.018283435 235869.281569076 2395383.3684336 371578.266123874 459245.086473142 1439208.25139221 504135.513729675 281952.169608317 445461.449626144 626922.179151043 291860.332247861 510931.632752371 302830.288324769 429960.149266996 361038.18540915 420475.995160824 350780.475602744 548719.545445314 224086.404763869 235961.608442331 767309.279684728 847745.795275711 1099629.6823266 430503.558619725 335380.017896583 377561.563742264 651181.334462312 2573869.56778565 413772.778414581 474123.588200227 679868.658166141 971093.138737785 445046.098400889 1548990.95658271 730586.467300101 331194.660637022 403339.321766887 1304193.84531632 578039.956637818 524754.834078079 683113.249123685 406893.966190992 557141.642279386 269623.377243575 344239.882609964 533705.070118553 335901.260306417 280687.189445022 413496.337817846 280375.708964551 656307.186812428 1642320.32228297 711699.431392354 1001528.91040427 Clenbuterol 165438.235945019 78332.0142607281 85548.1135177199 114546.986872031 113453.872330679 243172.950942713 156745.065180017 140462.398757699 78293.3084448017 224016.134773005 81708.8740694815 158382.88937586 112265.290948615 334855.802242181 147754.283829262 67731.8824816962 185927.193577202 147879.558300156 190705.803319455 78153.0256090281 79136.0581797107 143215.723723184 227991.669011433 86881.763810864 135044.867222193 87825.8072794169 123684.27722341 174226.831157162 103772.427527383 161875.48499828 127461.413079151 434576.527259551 121259.949114843 124888.943538947 129869.479794905 120206.492537868 88243.7665405523 165848.713314137 267679.433102652 78179.9427929983 99415.486036796 184294.912466841 55877.711252245 87928.6219429021 83675.7784833901 159344.086415792 114068.911027794 100295.304601244 84827.8784209839 135657.968080811 205268.059500058 141770.990053692 132165.220300027 57536.3130277563 166929.815443585 117675.970510795 72311.454961673 412432.790964928 110407.576752659 174248.009348585 77370.715452662 97579.6487761062 55865.2687823043 93051.8651860413 79959.2328956537 88741.307704672 69035.1281281163 88731.8223294851 76537.2226480056 56969.6484106924 194175.045042371 543930.132689814 130550.587331326 118145.47148596 100850.852960138 118157.747948323 93390.0536374215 120135.74213219 72249.9939335968 128107.222829192 116915.20734537 60281.6356041076 55742.110296367 114871.342450713 134003.494098414 241044.890682228 108904.204520202 71582.2104645256 127674.470245929 99575.6358511165 174334.383645265 68451.5502094641 97640.1542959456 138645.299224461 126646.771082598 196831.46248399 186100.625556938 83958.19103838 72672.3986224015 195138.531589188 149384.091476681 105173.25437199 178260.33306937 55209.6577402364 111672.777958286 93826.7418001991 107837.484335247 201991.383684536 93153.4554546488 83805.99210287 93673.9456004748 125698.85951905 98870.4606401188 Benzoic acid 179685.210615145 174325.225258602 211889.025418712 162803.980432324 129368.903519856 168932.867150282 174189.00850314 187207.661254352 208850.232616332 235017.70393405 185759.805062193 194147.812165645 273582.467564741 164481.848022182 153293.979879322 160425.903103692 244548.298369418 244774.296637328 204812.40295794 188443.068424251 206756.230136277 227274.654211857 250635.364697417 212411.80034372 139717.769070026 179791.694488624 157594.039585222 271831.282889369 214496.163444155 176033.198598558 290866.455591161 176624.153819985 156886.70256849 149938.454647109 196663.649167548 193121.259966156 166648.33159788 195874.127446449 174275.030443556 214723.653202803 182800.576864393 184439.445493279 200049.468986471 197281.883036578 187682.713871699 190968.167899457 197262.525601938 110922.270839945 168355.727579636 187683.677222114 178878.027580376 173490.343663799 241264.044435354 175858.595034111 165639.240051222 151810.275440114 170733.936576261 154408.805330881 150423.155962865 279692.763584853 185387.731237197 209113.185279504 182734.813783326 239963.788515073 197334.910087894 192777.234365371 187301.323902081 166337.064423889 161902.972415372 174634.193383437 252910.327108284 164565.709589693 181412.80129655 212565.808348573 206589.353395757 213601.267100635 139004.34061482 155356.827439296 117202.872399187 213267.374421499 154930.934189157 160226.43914544 174208.063682258 200256.077508631 169872.070842308 217420.827109748 187588.364418732 184677.463311641 260420.681611284 212084.965678964 174236.54331879 193481.897169902 241342.831326794 179109.107028138 167229.556765109 221155.360526395 217272.737432383 258086.840737882 212348.823229021 259979.564683027 208583.661881673 168413.404317014 237873.538757115 278699.721668335 177956.090994904 233678.118283767 294517.733739603 281925.986969311 316495.09628913 234981.34026342 254284.500000658 166269.438710879 224157.219377241 Proline; CE10; ONIBWKKTOPOVIA-BYPYZUCNSA-N 4588470.27218991 5202845.78496262 8889877.16536628 6146822.54020589 6629670.08012201 8528854.16508876 7967555.58144808 8145069.80619553 8234802.239054 8347234.23559008 7060023.56548279 7162922.52731993 8999649.57533247 12034836.0145503 9743562.19395408 9559996.76655273 7315355.81607067 7300428.99739162 9420813.6912929 7273146.98676406 7997772.42334212 6707161.51058416 8085709.81926303 8660802.83348989 11206923.7935801 9752560.06824933 9546075.98161575 11262660.3647672 9863708.63521643 8143941.09903034 8221171.6662737 10574007.2537697 11818972.4644551 7813339.28443144 7570645.48930153 7752008.85451531 8854955.4021733 6182569.04953958 12311213.0378781 9464317.46915193 9653441.27905134 8175953.27023047 8255928.13991544 10309477.9198934 8247322.67878213 10438160.6915678 7690534.7775969 7808178.36303996 5327366.15930744 6841355.95921218 7894617.96663287 6999990.07954734 6220773.14666826 8068428.50891435 11532287.5967792 10033128.8521329 6968583.58415983 8650429.49337072 11788920.5214141 6932166.24831287 7042020.19754038 11574231.9124111 6916906.00580056 6145904.58352909 7131708.86589224 6687720.07685777 6396184.60522356 5178283.94160212 6892297.14867765 5207681.13794023 11930713.048234 5526033.84559712 5873566.45686031 6741400.69184226 10104936.4935657 5161399.21921501 6500085.48246675 6032121.72842822 7499014.02567271 8145352.69175993 6535094.99665497 7812028.42892282 6765820.83102751 5998924.98821428 4941348.53770337 10626307.5151627 5352158.95585322 7898994.30629359 8493675.31344681 6483702.38931279 8093887.3107856 6575733.14307634 6528765.50460057 9712399.79523325 6613519.50937503 8418369.91111875 8468083.25272218 8102580.95654621 8703753.84658225 11088331.2219072 8936826.56977991 9643860.51271515 6573916.96253527 8062251.23473871 8589082.90486316 7861436.35377192 10167545.4018284 10482331.9850707 6628104.16820351 9070816.63908437 7648945.84200354 11274161.5509279 5725908.23946965 4-Hydroxybenzaldehyde 1881.19598068896 2067.19993056072 1896.15214093211 1678.77787163969 1826.42183809764 1760.80044288244 1527.19474201428 1872.51067301498 1880.12999332978 2125.55947513281 1887.78830379213 1740.94435288764 2371.09424896467 1879.08706416398 2001.0707055307 1900.75460016178 2316.57913387931 2102.30446834096 2091.20313926373 1897.85370438731 2019.93374852848 2160.85205788306 2504.83264807148 2016.69357838979 2158.22071857311 2125.04293213438 1787.93494914649 2443.69272137312 1892.42606573991 1861.42922085697 2403.55907294443 2209.38389014074 2195.45982525101 1288.19803075991 1832.2699501088 1825.88659817494 1755.73722773781 1995.19870995978 2246.14469450873 2053.7943864846 1936.28035815736 1794.69699897203 2461.41192081175 2087.80523663312 1879.140747204 1721.30021618824 1655.16082335611 1150.85246443578 1838.31832798761 1848.17709708491 2129.46564305402 1728.90253544934 2340.27959746022 1477.83251853884 1331.41069667681 1938.93188900145 1505.7204179047 1667.73504932481 1389.92432692409 2357.29871588337 2136.12650322794 1330.78741755171 1817.79951957117 2106.43151946157 1612.94430895949 2015.52498321563 1727.24914650445 2135.70776566617 2411.7215759641 1621.68763722611 2512.01890810052 1453.10513210684 1608.05486598802 1745.80651961435 2089.15489204852 2138.27425150881 1481.6555422023 1888.74061304461 1655.61588439321 1483.34218259893 1418.47762623418 1523.54112527792 1468.31465324365 1886.64588755001 1896.84503374755 1836.34280593354 2308.4994494936 1406.60500778419 2320.92768516796 1922.2952075332 819.466704971262 1623.823134619 2030.45979494302 1762.61661566235 1724.94463403699 2025.70715115195 2171.49568269881 1710.52811422358 1513.72062927761 1582.15031579571 2023.20942681025 1843.88454327782 2384.9108433513 1862.35386888832 1812.05171135473 2325.32025218568 3447.63439702935 2733.5658241884 2118.00728400658 2371.14379988219 1402.60206583609 1311.38975635905 2209.95201332038 4-BENZOYLBUTYRIC ACID 201749040.643062 185731955.208442 210503047.47999 208182983.358571 198343529.939826 196179379.741844 216680939.226762 190750176.599279 191846684.634457 186983029.032729 188275302.774286 218910896.010841 209334782.688262 194460417.640607 216903439.037024 182563424.483147 187217483.786312 186340116.34992 180486427.548033 180877119.17119 184532149.950234 218541979.529402 205835934.32693 192173506.684128 205043126.122218 190613387.575002 188298857.024805 200778386.690798 203043127.72984 179505678.74907 179453525.834393 210181224.778904 205292502.84292 163319157.427984 156563240.361353 155353873.427732 163909140.494318 152327022.500039 148517045.995527 164989861.465538 164952861.209609 172048414.777604 154712338.131726 169078385.984329 180688915.160258 173377925.848782 169845726.601263 182266249.748378 159731687.218203 169499816.722898 177794064.831257 155250789.793976 175867654.735823 167316165.873126 172960683.793331 197480872.06771 159325847.91548 158293824.544837 237401207.869394 171707069.369632 182546307.61038 178397385.51329 147518827.409893 145192009.440626 169484286.589763 161110632.600995 156483665.963457 181261909.052684 153216223.115553 142945345.478421 204286059.444704 155337554.469457 153027579.986109 152161972.584815 165613652.12433 143668380.215835 156892831.244081 171562794.886743 172248774.233375 179312994.260819 149386231.777116 155276849.389336 159164916.148273 150216156.352829 172427302.755066 184237646.433349 160494722.22059 171760108.723762 188245801.754038 162731893.331376 159348442.537763 159230175.156692 152445926.978867 174888936.94152 178607318.648696 174062912.623281 170749595.908756 175207492.233443 187316684.83859 156256085.650938 191045048.715413 173104558.093864 156863407.221783 171479519.677551 169254503.569809 171232507.248018 175545305.978275 183167854.041837 171652995.7734 142702926.37549 161947426.665809 181399844.523741 165735380.454648 Ergothioneine 51088.4463257796 43586.0628423098 100363.265695578 29477.7298560759 79676.4842546486 169072.674322397 40100.1913390202 185390.360660844 66816.7152980668 123735.822082148 58284.0762800698 40571.5808328794 126726.213287584 61058.5364884412 54340.4422844336 25929.0671445097 104765.11692241 52703.4717968987 97879.763339555 52018.5809895327 64662.1437351647 81997.3020701981 40460.7063703055 118744.292889061 44907.0530877899 80352.2984760702 44159.1327334758 44984.8280821518 112166.906959423 194665.860756832 58832.714258666 85910.7145243254 55847.4148414253 54715.1440833952 114823.118537431 38708.8895491107 20996.9842696469 65939.1942162235 92984.0258458189 45286.8427982011 35923.9957829043 36032.229303291 129209.50507996 75358.9021177395 52227.3432292285 28280.008380993 52288.5646166814 28221.6943569131 62353.9589600306 50030.5839714591 42565.101835931 118223.741865101 53054.5561249361 32736.5741812326 20193.8458311517 45140.8144258172 33556.6847061185 79012.9600557357 35046.0448247113 57781.2993565097 41807.4464868668 57482.9980021837 53277.2188813984 41810.2430467181 29702.9191247786 94340.9988941394 23915.1690209628 32149.1793229 48754.6775486367 42797.0484311748 39078.6117661218 50462.2447165045 70106.8859257296 44731.5825352745 27716.4188909954 46303.3587410103 33634.3965913087 24848.7008255435 21762.4649100888 58920.150888876 74502.6964003747 42643.2799396768 47923.7876375031 60927.2982313123 64218.2649162252 81692.3417836844 47125.1572181534 63803.8130499771 38568.9854995486 46673.0909361365 117212.168617443 68452.3116048736 71257.8842093487 35474.6228240608 62875.0854778634 70311.8822208272 74478.286575836 47006.8288952841 60653.3610592671 34779.7510354656 80844.8196483003 50043.5165363652 91272.633608842 48295.941954425 41524.3539537095 58206.9451252532 54675.4483003847 58966.4491669275 45699.5318695339 63152.6288307205 142231.47063339 62067.3346937901 59140.8225982796 m-chlorophenylpiperazine (m-CPP) 73541.9390316912 85370.6995185467 62740.5246050309 147323.445816065 75552.443533662 165727.709566325 84064.6883450752 102154.093426466 58881.9458613368 95430.1968782081 100789.571780195 42449.4009257992 167793.08424878 872541.124593353 140339.252864403 98853.1721786766 141607.917068996 152990.384248033 606595.350764008 77419.4864654443 79085.4576807622 115718.610832048 45152.7142477565 172087.591121061 70208.148781096 137821.565837894 50926.3483556549 116102.2072062 50850.2470895123 466265.375166934 167301.608409162 285815.992755999 161758.155131972 175803.915345159 124559.810727419 96481.2629891197 58251.0927947377 33138.9262627875 44213.3581038014 112522.899573098 77348.0131162588 65532.6793651842 111726.000952654 116331.49877621 76783.2263825392 197345.029921701 86539.9684555763 69068.205896989 44102.8919712318 50944.4657926626 53311.3414026403 603304.413565026 105918.226073975 81188.7030892242 126859.083699087 63569.3732566995 45114.4481072256 105436.177758655 134534.418030103 116949.350954654 74460.3736098417 130701.396425871 203638.262548067 43425.942476674 34575.5056050994 156532.389227007 33931.7744577246 115509.150649595 55626.1270189331 90535.2917595084 88200.9137681412 26469.3631297076 119483.192330963 135552.387203844 107005.112166645 104701.993968013 358574.605654576 58766.22370872 53221.2063295397 72478.6140789968 360435.478169921 179190.995003369 85388.7583694619 43320.6496869046 126477.377211705 584124.843955825 97601.880338214 73370.0402517895 94709.7988854674 52009.7517593118 615703.572179232 82330.1950655331 88057.8319949498 129662.787911222 85253.4822325288 50334.9897540858 391412.931278161 117227.59917567 45397.1136324755 117445.224858908 83119.8059804546 146077.510146534 114071.359227214 71147.9003348154 88931.8964029917 103896.508731838 75196.2814112648 98461.0066692149 98860.5244829914 216021.795238403 220692.29784356 125006.580800135 113472.549703754 Taurine_2 240588.519820915 188589.659042228 197822.923564626 167461.011060942 108350.966812728 323356.562590245 208348.040981658 217090.709651929 177093.005071079 186184.127847598 150443.146695624 233241.996714696 289283.887284087 100744.782134724 207397.771751726 189262.215249884 122775.613826908 215116.990298999 124404.778155761 127655.431496479 211624.651826382 171316.429961889 208036.978835876 227015.712385298 136833.836244624 267184.73816327 174148.874760706 132245.50066267 263362.00377438 290001.203151696 179172.009679372 95890.6005485734 144885.386475866 209394.875953096 179761.990940554 122521.279792765 202723.843077169 130883.90199061 153542.611289375 133312.35819009 96247.5575028257 154500.767240887 190518.276267995 101182.378421737 176263.724725167 198094.859352545 168336.501280065 176329.527288055 127571.327969408 179846.95370907 148979.992229823 233201.624022487 174223.477084702 119348.300731098 148551.47040484 148693.527261529 174595.713569349 94411.5243409471 671862.254648903 169488.41837105 191963.563379665 160225.816399753 107662.952353022 147976.751259251 78931.1340669343 163806.807078373 118373.587255688 138029.743826983 152307.290736431 127054.695397894 265845.863411564 183810.238096562 146290.318642199 162197.427586255 300348.165145022 120939.830004728 91866.9596814187 116409.289004389 106799.189478695 277893.960231888 150385.953358178 219782.368963475 115597.934218603 162236.240333492 163023.917581022 186029.864107948 227503.922178771 173178.436094234 163012.704417985 197762.139832623 232593.341959268 168575.260924349 134363.654243803 164670.215001311 165624.141545095 195829.126721346 113678.767341683 139249.923822991 179177.767254866 137094.891186059 249000.794807931 159342.540055542 274991.627522491 143535.246697763 146358.493562393 223180.86154184 225638.87762076 197881.432253478 152401.036878627 129262.397581018 289319.129076672 110264.914077622 238555.814048592 Tyrosine_1 18362.2831286276 15938.3384871722 23220.6068534577 16550.6868188498 12863.3595150082 17144.9592113683 17491.4708290131 19716.7750370144 22154.2275362991 24300.5834926033 18463.5144583813 19212.5124577848 29245.1223444133 20736.1062166104 16328.784026853 16160.0915809524 27157.3730380536 27860.9473117836 24502.1524940059 19911.4199468748 20243.8849260497 21488.6175930085 27091.5247614952 22043.8452676895 13644.2140047205 17752.0831016473 16719.9817358324 27657.7257885381 23131.2164310045 18185.2307714945 31983.7425451536 20134.135718323 16954.2812320026 14471.224126596 20208.558012275 19270.4461975086 15854.6676901175 20832.7384465569 21282.2499293787 23098.9076974457 20568.4968766948 17554.5140051456 21602.3410688824 20314.162085405 20020.8621056226 19074.3750820458 19604.2568187769 8815.27429825249 16468.4290206552 17180.0536859199 16400.334129105 16948.6134449897 25621.1035550204 16313.4145362391 15061.8308937171 13074.5249687155 14016.064915365 14114.9013781171 22359.4053870715 25029.1361784609 15694.943933649 21101.8266888646 19677.0088999594 26081.6272655948 19727.5535245783 22167.5822558838 19487.5112056119 14857.0236135465 15425.0021751484 17069.7434937183 29306.7557490313 14322.0436917038 16495.8636777908 19295.4225429319 22070.8459224307 21890.3904880816 12467.3969742355 14527.3462767615 8747.13100352249 25931.9614567443 14034.5002659417 15546.3657516554 17198.7104197956 20427.0768798334 13311.5877552508 25042.9639414907 13837.0608915798 16879.1805011344 25129.8558049264 21702.1881635257 15739.0244180359 19113.5443806692 23226.0211491163 20214.1096229322 16334.00954255 21892.4582782731 22218.8322438306 27262.2318488605 22434.7786369782 29275.4909664442 22765.3275116725 16736.4145970288 26292.4496928056 29784.1775164602 16732.9832680534 23494.1537532821 30412.4586096863 29179.0497656744 30668.8054626865 20952.179105499 26309.7267882956 15279.4012266826 24654.3206871397 Norphenylephrine 571581.437720868 549012.865111849 670951.698564731 512811.599286896 417367.76609552 535389.137338749 558788.563173334 591044.271799137 659082.77765105 733619.640583464 592079.003044782 610020.486073144 847205.5039429 520139.254115863 481776.225486702 504048.881156612 754791.619344203 754823.792529558 640435.346433628 591581.93296483 640188.718265975 704207.391001714 779726.479425609 659137.573098378 442419.944199921 563643.689879226 497494.145492761 841289.407429103 666651.95179554 550626.01346548 898247.65215674 562707.685747639 491355.087118002 471356.831660438 610459.082106492 599460.804957784 525695.939961403 614097.667726748 550997.147015987 665241.788501839 578346.488503163 592367.379254758 626171.71646611 611014.449706571 591474.740800956 589089.747509449 617367.583653295 361820.677645404 536074.016225977 583010.784148051 566394.720670109 537209.817721342 760383.406707395 547847.770271144 513402.984607529 481876.932524605 531506.005499702 480161.132277081 478771.418662536 839517.292280472 573835.991698693 637048.435287137 560522.875010042 752456.221170423 623493.029960033 620877.973401247 586381.524640945 521455.207410244 509659.944128691 546236.022564311 789649.290030547 513871.142596469 562957.593496092 657609.221372761 637777.496703765 663290.660998193 436715.902063413 483248.378249511 372846.73844578 677226.192403133 494971.082823531 512889.599790001 562642.343770782 631377.030458176 538247.489591413 677581.176574361 580769.156129604 573440.953962288 800560.859995032 650725.239830108 529402.687143746 602296.529120447 751045.120017256 559560.035873192 528884.152403264 689561.071495573 669982.65446496 803461.778259147 660185.341492945 800295.560284108 644325.621892196 531211.969799399 744689.240886534 865441.589781972 560054.320648388 725169.837663411 913699.956501128 880944.004240589 968185.212507892 733667.859634059 790063.560968365 525903.326709117 692089.961254162 3-Hydroxybiphenyl 24913.9171633018 32141.1510781492 37727.1525278331 69343.7135028343 20921.087590632 157247.621590222 48717.9534266389 94104.9216865871 75037.9466519623 111028.85643752 49459.9578756489 26054.13373984 97856.6775005246 10821.8896436641 44310.874226344 19209.5531503688 241013.776591189 68876.7903691312 14735.8635551465 86345.0354563182 47556.1840155282 118900.388425897 69871.4449075829 81188.3899763662 45085.357274717 51144.4718568544 12776.9362019283 46461.720713708 110694.417553415 99984.049703067 113861.58871404 11598.7898093209 22986.9251182387 57115.6218428825 71431.7757625902 35830.4428624631 44507.3525849786 49897.6970807012 129002.035126052 56657.2966074097 75755.7232800914 25070.9385464358 34828.5221513917 68289.8075378111 83913.6984064475 21025.4418338101 48488.4029774915 23095.475945056 17278.5908997188 124851.014006682 125062.616882814 83648.7468564704 91622.7200472012 13388.049123552 23877.8850700656 16355.8312194556 66622.9634541186 18714.6255040974 156194.173721438 101726.155505011 41409.3587023745 71577.1499683766 77407.8483911561 128596.807090204 37960.0772229187 113583.586217023 84995.3198343309 25326.4310221575 172904.650949161 90116.098760626 92322.3311038417 31248.3708438539 62829.6926208177 30250.27627223 80001.6537384725 83822.314988005 43382.7944115394 28761.3090204339 29589.6685843484 21894.8361468334 91040.3546880776 63965.1472740008 95786.6044808386 80474.9216876736 14058.6695183005 86500.3173835392 44349.4526667851 40307.2824418423 34861.144560358 68106.9273887856 117378.21009509 51742.9730324359 59966.7853594512 210733.573046012 26687.0369190719 99918.5852498799 85217.6000091425 86915.8650810737 109640.948034622 59532.2754899694 62571.3840194614 86419.57464438 104130.524200879 44784.1210613208 28927.174958033 105521.112567669 78503.9910096122 32594.9770649192 48969.1252456327 223552.517387813 172451.643010453 112287.031021694 69183.1086637118 Methionine 604352.992238451 602771.040377662 496520.51328066 438958.49602259 428975.473651269 595460.389639104 489772.119523681 635319.248669771 408196.410647163 663269.035080729 740036.409688275 625121.163797341 842901.550569112 645226.832374943 746154.133437013 391930.312253694 560098.864972473 582379.951968814 741171.432735149 630401.799960178 664728.205168163 721446.307044619 595666.105162774 596207.252459102 754367.582161727 833585.848386551 803674.437345164 532453.462968572 697227.615312555 457697.314019858 752709.948536831 643548.543831578 809351.922223795 524835.786590225 458496.888502634 398784.926404072 329490.425685875 464990.554469788 610805.141614054 628447.008638792 461721.103593657 437474.723604676 587425.722326877 522333.454421654 300764.675121725 455370.415978585 358200.72393969 358160.030542854 381450.621183421 411359.477112483 327331.482795293 238072.254479263 411313.656174397 387941.8791762 398038.76578955 694054.622584679 350860.916831814 335703.462017946 253815.935869571 361844.03882744 333867.306694363 632993.245526566 443229.322964033 626833.699379481 414573.417875007 371814.844170213 447996.064426045 505676.025411528 593829.518571698 428440.188317077 610399.186843472 383894.319016954 436152.268139139 466325.634495242 457910.021870358 441494.821636925 515479.527864291 388074.450409533 522521.285282234 541927.792811607 412825.004226864 541060.902716461 557048.492057848 515526.085276798 448032.789968706 601504.768925005 554555.871750785 254615.778240425 595986.429626165 602186.166321786 495751.88787897 368689.193154797 390690.491400476 612722.384239835 594396.975256989 613460.465962026 690755.669217962 540361.335162836 549589.818564191 525004.287541957 562763.547030129 631644.694627642 722333.564455063 599853.169578975 799113.203762911 508130.214219387 689945.212776792 769843.579255021 534805.573058489 711940.455744941 569592.016434237 399464.958847051 486146.322364315 Flumequine 205398.262324952 187525.24878648 192795.447240425 183521.664936121 161697.922779598 140650.439321293 161767.272342018 131990.426573833 200636.163571245 189446.026321475 185542.32345731 195279.132673612 214899.295094625 182347.163313902 214533.597547585 201584.224914088 220420.909267093 186082.765994976 180699.576174275 192042.160371381 218149.837122762 226417.363425083 226363.015975716 196556.009122035 215129.770819261 208257.257885126 193589.879576866 203003.968868187 183500.178107738 208643.377128868 211269.952800857 196028.955904331 221212.344430877 179239.748859555 167788.823882068 184095.520488092 216473.86774907 173897.947576035 152817.784864719 175032.006832331 171381.631486025 180806.889071579 137039.503697539 158137.65852924 189403.22376632 175531.497001388 169749.908498869 177633.79938391 166059.067177128 172219.811532434 166305.238883773 144333.486396405 169600.443501176 165961.860446793 169758.053073904 185948.115564498 141649.161505078 148339.129253125 220687.796575938 162680.132386588 188230.987054331 168501.352215099 145961.466057133 177428.279832478 234362.403869238 225258.688539275 224113.885198328 252545.770535458 200344.419631714 198437.696361361 236964.400709989 197116.762382055 190061.76427371 194075.598269876 199018.373030297 166470.662413038 207971.631890748 219415.316900199 232775.774779844 194885.326417563 233650.963768697 184079.958708532 208959.033871904 181294.085914866 216128.673377753 213955.654326365 174246.508978789 193637.619994376 205999.581805351 178817.527752397 159126.246297823 160952.134607624 148665.444787452 169361.420731858 174404.517520921 170321.041036317 171087.898157363 186100.821877855 181495.925036833 151787.197287816 210285.314212879 174690.26788596 168027.850686875 189383.999182596 179978.313004475 187336.088000555 183854.936005393 185406.167046865 163939.719509834 132207.538207687 165755.406546648 120642.514649983 135381.305086598 LPC 18:0/0:0_1 191352.089870979 268212.077425413 153175.346087787 367028.987432901 199327.239285867 197615.052443612 196051.584810673 208965.209377194 125223.736971474 716362.100105247 203573.424725485 380552.447593771 279442.939868898 148172.638049348 289681.833032011 268662.987124165 289396.171753641 226079.401123299 163732.851350616 181039.842838583 361019.318042689 230709.530896247 237984.619750011 280487.332347424 332972.739799805 458746.933361459 255962.412442653 252174.066377452 234376.510445254 170005.070371112 265428.482303258 132499.330950536 382164.358399253 283658.175804996 260987.46728901 292087.961586548 313633.988294333 304249.545672111 306510.574866276 126751.085899194 167985.655861229 233129.01915692 286684.43054653 142076.511039966 249341.602978725 264040.74751999 275369.702566258 153302.866326916 301663.136298748 264255.104611257 229993.476506675 200818.758614581 230790.243968699 221821.557110804 241988.412044557 446355.488363571 207904.226207302 112812.970022839 428371.031109975 227288.009460775 266728.338104431 176298.569938771 331164.615836744 208836.673617735 195118.023631722 138331.03636197 174383.076150352 135337.416076968 319410.805832354 285862.941509818 284481.458131003 219784.012418133 367891.15482396 244365.807950845 146927.993764682 173244.939921041 246802.801750817 385262.612234886 245219.438467436 312501.509779466 285709.275894817 141902.692856447 113496.307172007 256595.441606685 165449.376401482 256003.768363101 213950.077946708 161330.122196505 362781.531198311 307743.028362771 182540.24502555 326833.331783159 277351.66221705 388320.508331115 358633.716337509 249937.635017114 233403.328637707 311800.287511213 321710.602823489 133740.490617955 277011.764732405 512607.689823382 234815.699517647 167976.867693662 288925.713723645 238233.086280715 162755.676593843 281422.352145092 164623.104532658 262179.575008209 258937.778808595 556199.66433162 459091.487096271 CAR 8:0 144770.595600828 560517.803257353 176417.652450615 195916.974130064 329579.648458964 355749.515006527 303412.70164446 421864.974055443 255196.46324941 89081.808448915 216724.376854013 216779.948163914 426267.688585732 249990.774646833 206199.243917877 193734.108967799 104891.027854536 266734.028726863 295408.917374794 166205.45305775 260909.459609663 149462.760461723 249456.664813396 470913.239342714 128140.701480809 245793.650181562 143225.748139359 143875.272810912 343851.927555166 213675.326890901 322418.926544255 260651.491840391 255979.341937195 227522.0998109 291120.48446244 83004.8676079185 297306.091779687 237936.750465315 327153.560354532 301036.066778043 240033.848794513 257064.933616482 435741.215923717 314308.953676124 259389.959436104 181323.996726063 251810.818072043 434278.999974045 381307.799201783 175246.59257093 286678.457707439 270647.759373507 353955.151827867 250806.369546747 201157.9372413 217150.217494108 176935.001724341 114637.185225573 862963.689025625 252217.336757513 332325.886154136 287082.405462104 159648.799125393 154321.739590957 113804.184473566 264636.918002552 255298.699530047 117630.836361787 149464.531452711 370711.956175853 195404.848833651 189122.835058 437863.499305172 340558.924649279 228087.045470426 242959.908957588 166220.539274537 207565.234972714 173222.350948048 233750.564935124 206080.469967357 154946.200338939 68473.5397462477 340235.883150968 156397.743628313 213739.481844914 836095.063595455 198287.245891975 117261.865565538 254918.666766493 355806.770868128 297582.656855887 217709.470492105 348146.209397415 481739.497012791 265455.600750463 327376.406833461 422113.48422411 216029.107759868 191275.228400982 225781.123859016 292512.629682437 198116.022694848 187747.89908594 161738.432863962 324936.790492678 165115.324513403 58133.7448703954 273713.536013179 150257.061762522 470724.196881143 276900.589911153 270060.028661635 SM 18:1;O2/24:1_1 3014327.19290742 3917136.93636337 4378633.66624554 3087472.01863271 3709127.98576197 3412718.42236464 3930935.53313864 2890934.62524388 4107491.86646851 3516346.9292086 3963882.24296328 3590892.63329621 2310979.11090872 2871271.45484484 3066356.23055232 4665582.66774361 4495642.50744904 3341764.08889788 3265656.87729288 3172288.53368426 5389978.54862909 3836367.38948327 3556864.28331218 1996427.74885026 3402624.88009163 3907794.34007733 3921566.79766256 3660758.91680578 3703032.58006178 3737517.96463298 3882518.14254589 3322029.10184923 2985455.38254175 3941011.31449293 3817002.61356866 3305236.11663379 4624552.45759605 4819579.98045296 4410843.438513 3410053.09518254 3450680.03506479 4590425.61419052 2739216.63267543 3644504.57309119 4965525.37766535 4960560.42128371 5037358.22574733 5251019.80496698 5154773.97346194 3652066.28521623 3226370.09414875 4822658.61544937 5367163.09792354 4896307.78689705 4521796.32585642 4769367.34644896 4144818.37149501 3362434.28799238 5345563.63452082 5436661.59653233 5763550.99480018 3150760.91562994 4732958.55919365 4161387.83910108 2512775.02092988 3045998.56399674 2663293.2314843 2937438.66759515 3254383.74619871 3722898.0404338 2945583.61980425 2527017.23282456 3146992.01839049 3524348.32542536 2854548.30518094 3198776.71515585 1689811.77540275 2101812.17330424 2744817.19301596 3110313.17725002 3023901.14336416 2921399.51092438 2169003.55883566 3060445.73752945 2914372.17309845 2772853.66428694 3439940.73093218 2760052.50832404 1877592.32187304 2555572.97933109 2938928.39348703 2793917.04614803 2605967.93753958 2647458.76098927 3311984.92093913 2598366.77150572 2486691.58225758 3382512.16093898 4029480.34566926 2606113.93409081 4059797.6074185 3429349.36639443 4340000.92794099 3304611.37421012 1982723.48009279 3550572.11007308 2424156.21099102 1952899.5654574 3595270.75071605 3176742.4657243 2973741.00906094 2901344.98769706 3926602.7802959 LPC 18:0/0:0_2 58139.437775472 118520.966657669 43463.1190698354 141334.825625593 87284.7657554875 69504.8612264247 74914.5652563136 79934.1894162935 40173.379226508 307577.434254493 79235.9419689514 151390.376236934 118094.476057061 47525.3000527829 104265.714580446 101669.087161066 147921.587801489 97084.5584965874 49101.7422743444 62791.7868928633 175123.211907933 85462.9367659473 97754.7437162628 124203.643554052 144465.079660075 215918.092905941 113841.402118067 108483.70155994 103022.546442163 71248.627114314 146407.556764488 55163.8183068429 199275.273379455 82405.5270918072 62341.6438622942 74595.418062541 91374.2862740194 84264.1722793936 62397.8024887449 21780.2527740908 33985.553890507 37632.9486856865 93915.7800856824 27736.9588361775 56888.026060484 149648.81424957 75001.0581649735 22604.574780683 50715.1477878738 45245.720959445 32748.4001543768 37719.545972217 46822.9253908037 46611.4459856466 53706.8009954923 123328.915357167 55965.2866817584 31101.9402529579 143656.561376711 70339.4886133961 88684.7143800382 31459.1695683429 140555.99951729 55369.5902547427 33490.9155176603 19853.6544268695 18853.039354144 15723.4253420253 49152.1636445147 53045.4094074477 187886.49259241 35191.2147618522 65861.4363572229 48188.3905255329 21867.1210333915 29565.6871326058 47185.1335382294 79606.8958050844 51853.9180518512 124524.391313691 58866.4239441288 38308.2325393943 26896.9806465689 44400.3829664973 27187.386096441 110890.822355944 39729.6192737498 19739.677489471 63597.3134929959 42221.4880921635 31082.2388288227 56135.7933050738 98687.4082195566 120942.504109437 138946.022640783 72312.1351464017 80445.4014315482 89885.3421595763 81441.4801518616 40610.019228293 76799.0531438768 146384.687542772 54454.6210212469 74655.1649229914 89018.0813577282 85150.8996457168 49645.6087442314 77809.9627618712 47950.0561658109 84146.8812912781 87672.1076182151 149646.826016039 138979.893936901 PC 38:4_2 52948.3372364389 104890.152868289 89746.5084978276 110560.063544815 81357.3070202808 82747.9770235444 117268.300379121 88068.6417684057 95138.0592935769 160586.621651959 91575.7783549352 99993.7481861812 96388.7828831302 49050.2258005806 77231.4500403284 80281.4355081587 100307.832717932 115064.913583321 55363.1638945422 90316.5207692337 163988.019348098 87313.7457694888 97567.9572545495 93176.4082137629 91762.6513617835 166870.699545741 94227.1303639137 111590.146906316 119247.176127376 92362.2627632318 159559.541292787 63769.8378006174 87087.5430068696 113248.050105237 86974.9120538489 101736.12466463 86574.3417090002 120574.800484793 101692.461011172 74818.0827759295 87054.6681655827 140309.270662923 103686.282098228 80468.239770551 123016.462945815 72207.1643300431 146051.668463184 77510.8536544972 136006.534104127 99566.1505007385 82815.3041310424 117875.130203033 123382.862035564 99116.9169670559 68424.9636209366 90188.7603368714 88482.9274969307 46153.9854362726 110722.595282883 108999.203264639 114976.313818251 78758.5444551155 134613.319871724 97950.8663918316 70994.0281647723 78112.7732436445 78068.6088757131 44273.5628082478 101016.430486353 121318.305598808 50601.6531256732 57407.5869961377 137408.941526617 110522.969369536 71240.4791230993 76278.0025699158 33498.0278464148 64659.9728233576 62526.3152192888 133954.358210706 120434.996159777 82350.4367585039 74999.1083862074 84856.7828364544 50217.5821697478 90099.3337051325 83226.325012285 61059.9042242437 62777.7571363755 88404.5467634317 97052.9688491769 97314.9596109253 98108.7376306572 73481.9380062849 90072.9654623437 85552.367745386 76093.6760728028 136020.273686496 108795.232962935 84653.2506231013 104626.424033518 84067.1264739231 127113.062891642 79138.8794232898 53773.0562972534 87444.1252297925 68962.7539473714 57992.4796837471 76496.1144304198 98151.6885210398 92913.8748906877 80544.5136919128 134971.620302727 PC 38:4_3 1801137.49738743 3055579.54279884 2973283.39834313 2237147.17360568 3015462.32844635 1950858.06462161 2976389.12017221 2229550.1501142 3235551.78428118 2837757.4631696 2686857.44184726 2526043.08294202 2191569.39229537 2223833.34676617 1695677.99519791 2621694.90928066 3030357.65227275 2725543.66613947 2040484.35667195 2463170.27286298 3012092.25038314 1884883.26595636 4504873.02899604 2167578.5046316 2181116.67483048 2850913.71201739 2271719.78918685 2861959.07170404 1850145.38846184 2454211.72258917 2526335.36448008 2462404.24662794 1619663.30218797 3090857.75287415 2601919.14812909 2141144.72820492 2434165.03136732 3695714.68017076 3794414.04092887 3277582.43161574 3088637.88624949 2454700.69209126 2704720.1549794 3577566.31102253 3418714.40898467 2459803.39946089 3244854.82649222 2970151.84836647 3554966.75714676 4100698.72653967 2219105.64507778 2582766.29114813 4046323.3631176 3391188.96660437 2376498.92711172 2178994.11492167 1414202.36920684 2402428.1489801 3149435.23249559 3676934.00532202 4139054.50342428 3196739.41268537 2371122.58913352 2689472.34463294 3127124.4034649 2599535.57235084 3234179.5436133 1455896.81137193 2175547.4595064 2692564.90723729 2229491.76412713 2288700.51961644 2141226.15532788 2311944.28615952 1769757.45338127 2261173.27981789 1050813.7027836 1429668.42942996 1748003.13840052 2544383.86127605 2890972.67445743 2178557.80781337 1825465.9074164 2688283.77937453 1426881.83787965 3503588.99441278 2576312.24322089 2171151.06550396 1422955.54179051 2937630.22167368 1876424.65646482 3005657.48472671 2095176.93018681 1745534.9718651 3200591.63520349 1512632.51719461 3301593.78215058 3016831.77726594 2060201.01684146 2104115.93647994 3917069.10016484 1815907.60893482 3747856.20715802 1983896.88556841 1434637.92788782 3270842.63700048 1978091.50638743 1861149.23263172 2930090.38289052 2201026.80900486 1877740.66917448 2279880.41101001 2686951.32654828 PC 34:2_2 56378.9941501699 78171.8243866139 50993.8603360025 78469.1945463904 58892.4795323157 52232.4629102757 62395.7580254064 50621.1372918563 47518.0243304274 113741.214542502 56085.2254241091 82099.1427210158 79877.232569594 37981.9978150087 67393.0651955399 74816.5136123719 64759.3478934015 78318.86696957 46741.9083437974 55134.964431416 116164.899203019 74090.0922502133 83581.6269217736 73880.0830794301 89801.1419072691 102268.983305516 82215.8719087379 86289.0032132731 67561.5332778641 57156.5624108551 130284.061806925 48686.9274043887 79285.3068446248 81401.4140729657 66570.5375981201 77794.5562490089 85778.7852746514 87598.0480862684 82010.5890604707 50742.0981723351 67890.4828940399 90642.2870922676 84891.9809346071 49872.4812487515 79321.5717198365 68454.5113511573 124990.413886912 52913.6382258966 94562.0799675292 90633.8376890703 58176.5632600446 76546.7754460913 73455.8294480694 70737.4790208632 75823.6087276157 89712.3858300899 62105.9178355902 37659.7233626177 99855.3873238519 70201.1386515651 77751.621221026 53202.8895745829 83048.0358794611 70075.5823193263 66044.417527422 42609.3807147234 62778.7496821285 40891.4938302994 69320.4690331202 103509.29031428 38524.1769025262 53770.4917220354 97939.734966579 91535.6239938005 44801.6509453208 46886.1843174227 35531.9461990955 58842.945079484 57353.3110271865 82555.4570288431 78360.1616883292 54184.3731279531 44944.7663088969 66265.0954542656 36096.0085749111 52921.5088561625 46150.3114861952 33030.0140699099 40695.5613242212 58658.5920185171 44556.8681620024 64855.5941215433 68428.3786823695 75495.2536671417 91737.5430395334 46538.2748140976 60648.8493788645 86299.2231221473 77687.5695167549 38398.282626536 73776.1591737929 98516.4055798892 80853.2718696829 64046.6665088475 51447.3584248042 67728.1520991914 44163.2879321302 70596.7975675038 46329.3082665987 56926.6191619019 65857.6825689653 59044.1635147223 84069.9271005382 Lenticin 492726.118333968 758626.357926749 277424.791883168 1340183.48383769 425321.775654143 1368146.55338118 294233.523519915 237920.543980443 188666.620798822 59578.9216505066 388548.227399723 1247456.45287885 162972.734065447 942389.756504849 1615890.6370951 1049233.8789621 173307.913601797 431484.466787232 915714.641426801 821994.993454892 446560.882599186 605961.695152531 186141.038545361 138151.555418216 802969.804253694 630551.072675793 1507215.85077974 221823.804323146 162031.818403992 1507787.34804555 174193.794803794 571147.823059643 1209803.42361356 391035.4111589 211712.674771973 133026.577684802 402484.739297455 430695.836036758 84465.1101708691 401301.615346224 754396.908473621 24177.0347148913 110097.144588563 523734.558013732 265587.335323236 1256146.53452871 125415.901506007 699344.630062141 483897.850349996 834011.278692641 195432.885928761 1261749.32151313 448561.911454646 59170.4008968515 416919.61029594 1013379.08105097 30272.1177901479 421190.028221212 484393.944660445 488860.056440958 497962.692423734 417011.836243068 683018.262645041 692557.30459876 152150.032957708 368620.135754806 110214.71288522 745410.384943688 24646.0140192674 51500.1555862479 879951.962492478 1002530.2638271 193188.040240882 412807.176371144 653568.377178742 532200.423270502 3468658.02112496 1486784.84383054 1270269.27318571 834044.665233539 2080265.76441889 129934.249701311 731824.523406875 672332.027874687 555713.245399223 2430783.62516386 755991.392522816 152426.110357398 175999.993730056 1262465.1392232 1804424.25716998 137036.241202133 93587.0278275746 416199.055384336 326597.522174533 61863.1233393788 1700540.15743849 128105.896153772 162359.973729211 565026.423721199 735701.873926644 623765.82088042 1034910.31041849 5273.70105051182 1149251.99339016 402752.855340544 34430.2510547735 126195.77175287 330179.39753247 428194.099966823 841462.44444901 735894.868136662 705395.239668455 PC 16:0/18:2_1 116648.698837809 122110.622569711 93750.7744980333 88120.250881935 63653.3793166326 59410.759559092 64153.0308190446 41207.6016187851 60165.6603181221 47649.0046172352 65342.0046171277 81126.5136305423 34179.9142475643 65837.0418264684 77204.8169011794 78074.9333438211 80293.2796562182 72637.8735391228 68878.0024675073 79052.3411732959 83258.3748590852 94089.7733730942 61675.3901300352 34116.7144231101 72680.9018674038 54971.0675891341 69679.2527027686 60934.2722768641 56962.6650460778 79362.6672693396 50351.2077038031 61751.193473231 68940.5829652978 68684.2359133082 54747.6566164764 67865.9813374852 80756.0603163913 57552.0243798403 54344.8217912403 80519.8184785929 57959.7177049492 56542.8190944219 40114.7329945279 55681.6227405692 63345.4240122009 20333.340154786 31219.4988250525 54157.3327554127 44225.5240768907 37167.6121589644 46160.9036096416 50639.1256166905 53717.7784636624 59207.0115929165 52548.4768929564 80846.4282388685 47547.652258022 63876.1379297854 103628.152490714 31911.2422622325 48687.1534938853 46817.609109981 55915.1794328724 92463.2537776028 150253.257448763 131860.269637331 113150.356285419 169539.696814547 99855.5338851068 112410.148901639 51571.937767019 82266.3257729467 110689.402361305 123798.008705006 106595.949728532 101181.456446496 81732.7458258167 135967.913772589 150065.937864196 73778.8297286668 85324.256511835 111051.169178181 100561.574423004 83238.3946550209 84351.9703273432 56830.1534237799 74812.9248525619 75730.857655987 74068.6838593241 67183.6378871675 92396.0234897785 94551.1628170415 84960.7327048113 109256.982247189 109667.428887128 58969.6249416522 51730.3134250144 97350.8451982396 102513.82530003 74095.330855746 91626.9385188714 61976.1638050424 79778.4695577308 94599.5202463139 71451.4992082564 77483.1903954074 78802.1725897892 61573.7934065451 87414.0393973722 60112.6986693094 73787.8989120112 99858.4073574047 112683.681867233 PC P-18:0/18:1(9Z)_1 478639.318311538 709732.156877064 626623.505344689 668793.401374151 566421.879687723 393760.403272694 655476.616046756 447511.015671975 611202.0138118 505668.000950439 540524.643413398 588843.391975893 452361.228268923 407564.141661577 415737.536090092 517435.307523955 583778.650369865 501754.851816127 404940.315284222 597069.821960734 757214.831866199 545227.970982326 665630.540897175 399321.286822892 626565.962573147 899945.598909417 598477.730117678 552406.567163017 491400.247979123 440806.667014947 536897.570036608 465013.193816393 391801.692263627 653642.853749498 477739.478110421 489924.893548448 491092.104743284 692455.937551762 654746.171078627 622669.748982666 560019.536975214 623419.313215561 511737.969987835 673264.648016888 710126.3644986 515148.898502073 1584942.91466672 583356.497105123 660097.503324511 546222.657198891 516552.022748533 437827.785027881 725359.618698484 625479.515445264 479110.643586121 630405.325260066 459813.286983867 454918.460132968 829728.954189561 683569.533222664 809772.213781602 486669.955725842 621002.83587006 535018.274712987 626322.281214753 341437.630085634 397618.087428545 315505.807955269 422943.169583091 441994.839424081 501804.709350683 261051.118304791 336541.069691437 409240.75982011 278509.057512239 304753.197305353 198290.673712963 282983.323149372 314595.609382437 643897.585132823 298226.509298627 351891.377147549 332553.480217859 382910.239168718 298934.11541214 491261.666187303 382467.142804806 308752.310970775 235472.369775263 359782.688212318 251693.51435865 339331.166529729 348368.115620646 345415.724675287 427325.143000725 310611.889272329 331010.505772785 442914.795924826 416589.84409359 333980.398421651 419729.766900491 378579.583691038 410794.353557617 488538.748184534 290256.971364778 578033.363283248 311625.837210848 273590.430599116 481234.072005278 369422.077810247 381481.931103982 292969.097978578 620397.028315975 PE 36:2_1 9153618.26580956 17106809.3016286 12238052.8147182 9847320.03349855 13506337.425457 12963440.912791 12909852.4399554 9219315.54882643 13714363.1694502 9973384.23712391 14562333.5916428 11107406.9866914 6088228.80942493 9284110.0351823 9337272.51603206 17212353.5318361 24214758.3511631 11438701.2329886 10190424.4037997 10822913.5986721 17456247.3936901 17769978.4013372 15669348.9956694 6444290.36222533 11495248.6267344 15786683.2617238 15027648.2482923 14932275.6029682 9751906.62463014 18821537.44741 10470785.2697967 12712436.6728392 12156466.1818204 12167446.6682503 11553730.1717331 10529958.2909741 16402051.7297962 18761828.1525697 12598417.2102981 6596746.84974569 7462924.0021688 9921928.72285704 8300656.05700361 8955321.00509724 16017298.8717878 18235158.3375982 13486764.2363049 14218783.6876939 15964552.6293695 11006803.4592262 6929971.77993986 15135895.0621392 14497327.2656568 14644484.0316611 15332546.6854653 11660104.5622697 6530577.36407361 13177641.6406274 16076859.1345524 14812278.9043449 13105757.8648903 7399548.38967908 16091482.0312603 18826155.3935776 9455301.79736659 9850635.35563133 10497581.9434934 11456140.5211394 7406260.0519581 14971319.3458254 18830047.2078086 6609897.05074025 7743353.43435099 8293885.01932324 7055144.46592215 9508158.9296893 6108689.22460948 8693899.83791187 11559680.8216049 13753700.5180906 7721650.0085153 9385881.95738136 9194412.46030412 16133308.6491582 14440877.532804 10715677.5972738 18974565.0623357 12333005.1158765 9418230.87224482 7746140.92947398 12349238.8761157 11261276.9071531 10805084.8207977 10880680.9769661 16617041.0483291 7757277.45059131 8405467.11196123 13969783.5963801 10653003.6537702 9702285.27278218 14681682.2727872 10419739.9003725 13206882.9359244 11633707.0630555 10732109.6424339 12529166.624273 9725053.77174568 18012830.2554552 12873466.1337684 20066909.2455579 11124024.0502957 9327640.20410756 11001131.8655267 PC 16:0/16:0_2 2377485.10078758 2152448.14291641 2150643.97717599 2042466.77481668 2190144.04469579 2664288.10320993 2405625.40668922 1787027.52701986 3026181.06709543 1547694.56419835 2582108.79994699 2255897.13735391 1449056.72216698 1960476.93928356 1768725.79850233 3670398.89264089 4084184.41025458 2389627.04395646 2066494.49133321 1908644.59532578 3900704.18969804 3963966.4972939 2808939.32744254 2480093.96601637 1889257.85311453 2570138.03012144 2628652.36844415 3095600.79224802 1128578.33295748 3735775.50227846 2352052.33601966 2988837.66339684 2565156.48297416 2476233.94459243 2322649.77786958 1895088.58098985 3958454.69244087 3614486.22427362 2418105.05270222 1651442.90200854 1272570.36923068 2322989.26587052 2473494.89549063 1644426.15600749 3188030.37287061 3864959.00883071 2669004.60572158 2182539.16132182 2869615.51218574 2872882.89054209 1429417.10383488 3315179.86895768 2906706.86477123 3453112.52826819 3268561.33031695 1954255.46463145 682541.988153518 2249754.28623652 2975587.09598473 2824491.36053545 2400981.45747191 1529970.29218075 2445498.18464351 4151843.54481594 1813439.90992055 2104547.42694896 1943651.92306173 2619386.83682066 925197.129320089 2553162.27710137 6169295.74762521 1189866.48671234 1558713.12024144 2035124.50621361 2321254.38609375 1994956.41854371 900810.796320772 1429181.33581502 1814152.12935909 3675302.33534016 1334768.05608464 2308394.49327819 1615261.60192928 3455873.69094943 3010401.96127852 1820208.38727032 3591959.55873913 2627369.14764991 1760836.63802809 2406651.85560603 2462447.82938647 1873150.53958216 2188588.07482298 2445521.3604031 3184780.67543299 1088765.79549875 1694067.515966 2473851.4206433 864803.438475782 2723017.50572365 4109837.07396495 2752035.33799927 2255487.6501453 2535548.795034 1808747.58799583 3476475.89077898 2955731.95977219 2875103.11745486 2825052.6139361 3515620.40985547 2479513.98741122 1323616.98506641 1705344.28439455 Sphinganine 647179.305798935 587261.192499093 598058.61242497 619758.673214564 549999.975201143 580147.518327077 743207.628784048 596364.6930306 634961.101885683 532820.517247075 563390.950283224 648854.320092889 587991.465632154 547537.112832003 642616.546989479 641597.691049377 720862.381896325 582165.978703946 520388.295466125 518007.46822675 628844.672408295 689606.064333509 603392.317880518 521945.28174824 593991.786107272 613574.761695591 622890.436950233 641761.820671216 538596.541026643 564513.249825062 501104.939547506 565710.527528453 530763.108191844 608155.619260409 524034.09702937 494047.249754849 606398.015290631 550391.895508603 520407.642199182 602766.863854805 615265.731699258 577025.507993462 522926.050656722 604305.645943051 659947.648413006 579559.188576842 567083.310949155 662204.505418975 582585.489393635 617690.043221403 568931.500466887 673890.646995918 632203.28225073 596386.843153064 557947.713077408 671524.915793338 521824.571714098 573787.945248047 870276.864486731 615694.769434967 581533.896049014 596046.871259002 498699.611337348 760597.900250245 701656.192365359 618073.086146021 618868.757326352 796016.047960124 666417.643603903 569204.891619371 555043.088582751 519783.19027239 507422.92019908 520083.313881096 545904.546814572 498679.022087726 473515.190514885 545733.462149552 608086.147221564 576280.941199955 574979.713098789 507277.488337982 531980.41705088 488492.246338026 607833.061493916 637332.775489948 497211.470510162 506451.60779415 481635.642025329 472574.772833084 494945.367206616 457377.215536583 543802.633901917 575419.585138139 612937.953102137 594851.753586112 596760.436682107 614935.568855662 662034.936185468 526313.147199182 655329.267816867 596892.21779199 590649.228753699 618446.829175758 510340.590002809 539929.730514814 542141.762210141 594543.170767982 518797.220716112 462066.956816801 544316.211703933 658010.332032189 541934.993025191 Phytosphingosine 31785110.9513776 26353027.9487593 32681441.9783756 33803993.3839728 31661897.3816905 32314166.5390726 47604646.0552853 36237762.6939174 34822093.7831739 26222674.0464175 28918888.4333275 41943876.8689568 39424962.012108 33289600.4353483 40518381.5009973 36024286.7918357 40260570.1503215 32691550.0566772 32354064.1603982 29244197.5110195 31109390.8591906 45643150.1818663 40276211.0794688 34721160.2671451 35066606.0952743 39705511.4818405 34541268.8096018 42105293.5753668 35029109.4399902 35878670.9416013 30894102.8946601 38899769.6841742 33119017.7392568 27708548.5963427 22023991.9313664 21217086.5132264 25860950.3473635 22240351.6737976 21789509.9295464 25890019.7156074 29627916.6343966 25480307.0077708 21947855.5972481 24652500.0568972 30271880.8027433 22527785.8865407 24940589.6662044 31542424.6082895 24155137.0127988 26446923.0778207 26597792.4900953 22591854.3100176 26412148.0890391 23030103.0569314 24096449.9838897 28492504.9583241 25267294.9440143 23697347.9279403 32519401.6316482 21908868.473915 22784821.4004124 27039604.7185357 19268643.9383627 26116985.8453755 34706979.5761532 30846813.4151065 28735775.7769001 42618188.7772392 34193914.7170262 25697606.8505026 24626355.0255846 28057058.0573035 24560986.3524557 27338412.8576334 33498455.3517288 26782335.7460649 31083248.4930351 29891868.4502812 32815257.6782373 27391666.4984255 33400249.5629334 27457305.9333701 29850942.3263978 25538756.552887 34199011.3852872 38570305.0984759 29491505.8112792 28181116.3721593 35235061.6130029 30713831.3672337 31339282.1623698 26131726.2018983 29954100.0437291 31276783.3232731 31623158.4201851 39595098.9322865 40759387.3129542 39192165.5303324 47080409.9052143 33411414.3654593 36596484.907107 33879089.4579435 33679166.650583 42138566.9329508 35738823.4275963 29676652.2780525 35280823.8190292 40172719.521944 33206119.7585836 25888691.252364 32981640.71091 50625812.140141 30565234.5052673 1,2-Dilinoleoyl-sn-glycero-3-phosphocholine 4189.36792259183 2181.27805980937 15021.0488894846 812.589143809694 1711.4326481304 5120.80877945425 3041.79372734319 4196.23876516556 3711.28510401138 5820.29209566852 871.102440425 925.961079300939 1900.35713207205 32.8673890563152 9.12276700814042 2843.64962333889 73.144412021435 896.42872800886 533.536162191357 3.61293360965073 1207.20222725653 2493.63954675209 1546.69166492949 955.880338415716 2.95999870396659 209.017593215597 178.144249730649 550.400982893953 184.489231922561 429.650210007446 1387.4868695028 407.660796309418 834.809116651795 109518.605416782 104447.175549458 26471.4390491017 157890.592642721 75262.4392630422 76612.553751915 88031.216488474 73497.2855429381 87441.3013087801 97285.7338106874 62951.9685997725 25680.3742627053 8668.30501094788 57190.3377755686 3562.64085390695 31980.2196671649 45485.3210740722 7131.13217485585 51048.8088307197 28333.50435771 20399.3251189219 53003.7086380226 9522.01468317755 737.15115791988 11102.8845333902 7828.24020573191 12562.9627189901 2725.92245243796 584.23342306424 441.283923970873 252879.465076742 9838.10880568116 20350.8585988523 19189.3284607986 4738.75422440361 22714.8733232406 50041.4579866851 19092.4085259713 22152.4534447152 27941.8204208436 38998.729532811 23523.2704632109 26304.7679312131 11937.0810846297 49655.3811023165 101187.495679968 175075.461958941 52854.4207683262 58888.6765064347 51207.2455017492 124666.206581713 31167.907146787 68548.1386232716 80792.9985897635 34630.5960060817 164429.830164133 85154.7862414059 198266.725171858 151315.581073936 461550.611014128 347125.605588166 132125.346390926 394645.6577466 119047.82272348 314545.408104752 106906.96457532 122572.404914602 97403.1144415311 129256.766688402 120858.840786125 45355.1037850926 44338.8605164575 80804.4502855779 41374.5717586562 121272.73092695 29722.6342481224 152459.941959551 134185.923583567 49369.6239398196 68322.3481705395 7-Methylguanine 43395.6706862371 54185.0796057239 61102.6290400387 55188.356627778 45113.6937597843 90133.8958625084 61615.7773243808 59602.2187781887 56214.5682495157 63671.0025586304 60386.2541627255 51110.6646281629 58949.9768631005 64481.5812172731 52716.1454394341 50540.4812209287 55955.2623805679 51088.5609277203 59087.0630655981 54221.6666022046 49587.6881297116 54003.770599939 46381.9421723906 59812.9027233748 47895.359312956 54908.2038787898 57317.4282252398 55529.7343370244 50273.2137475463 79823.8263615268 49137.1744352995 77201.2274205288 36677.2140175517 51197.5101269014 47765.0565138684 39440.1435652404 47713.5763592122 31186.500691738 40661.8745033312 54893.5639374668 44714.2952892143 38266.5124054214 40807.5391643391 47201.849963774 39389.8930951843 43148.2855076015 45798.0262800784 45099.6957053467 29489.5221961862 29831.6586328082 35105.700718918 48765.013865147 41049.4662448695 34837.314316633 43140.114436227 31962.3608316569 33197.1653597031 33398.1424816286 37038.063142068 58781.3027410788 36754.2030387303 115947.143253712 37028.1625896244 23944.46788961 44546.5483551579 52934.8025840843 42644.7310776392 33272.4596086838 49682.0277861053 47753.4686993135 58053.5594475359 43649.6336142761 58412.3199100024 58921.6233602536 48409.6283361712 66274.7018056431 53918.0774514853 41411.2336028025 27007.079754068 33973.8392531429 48158.7507922341 47243.6104526588 43930.7929652471 32000.9601086887 70812.8402276736 37891.5118356227 70603.1630825206 58159.6695718276 67054.4928518185 36427.8443457262 52441.877618928 39782.9727653209 36762.2891431131 38583.3983639891 36576.935296619 45862.8674358554 47126.5744934018 31845.4249464186 43657.0489738051 58570.4169240294 50899.7605683474 45147.5735686844 45336.0468913544 49979.7259410049 51541.0781457632 34411.2549197951 33199.0686120192 28333.0325061574 36450.2285673938 54066.411633825 67024.0776176928 41402.614153636 48241.7880176677 Fenoxanil 5995.8095189648 201365.689046512 180826.418929503 3737.5582287608 736.467742405349 1725.91377617485 4652.36065899452 3341.02302966417 722.411372240874 719.890602033126 765.50037119992 2020.96982587908 89404.5098051874 388.781590138186 72668.9498810323 514.134225393446 435.533387307341 4550.29749658032 695.59716293259 284.1544512018 585.02463926198 1727.24682526263 77656.2344012522 625.181690311122 49654.6119326286 349.759468559655 339.798602378264 7828.67778462106 1691.07426978168 1313.35395345619 314.287439374562 1093.25220411346 72236.7247396995 56764.473514885 55954.4360263314 55277.4305324611 380.599407522281 260.681161677032 410.743762651316 247.236693237887 917.876039780081 105514.782900772 620.658298574401 894.090475132839 7908.51356763076 0.955340789894329 736.161495761146 527.892863150537 246.268688136219 523.834815312978 1785.22505410078 1456.06108539702 60778.5436552181 636.938313403534 67553.9869912095 180.034289971383 1475.08409302342 821.938120261329 1723.02999484818 9.51594930195321 69090.2399269159 62038.6339696651 52169.6868265584 930.599147906622 298.294492148849 0.0244347567489672 395.396411341336 2200.72596056481 1803.39733630253 12.8427937835303 160.078736607015 308.496473351261 2403.93972620243 93897.3336124944 104006.369158471 0.72887697342731 614.924001904563 1456.20621572745 621.585852771077 56765.6672812703 103729.709243865 86475.5365776659 76575.0283675885 441.355260723609 430.015201957967 67.1903226308894 2.20807878579695 0.255487991089481 113.766850392201 55597.8033977901 1227.65548969172 421.638099861574 1055.82449091374 1502.85936698609 371.830263493459 244.724896231916 165.209307823583 423.923899859331 1058.62590053569 49773.2300919673 560.750847037074 892.469148560059 413.866053937469 203.013975792118 449.371227817525 102.10433820853 205.072800577457 62322.4513743163 391.914865098707 179.838187236529 1061.79559555663 1623.24964004828 58380.0966240391 gamma-Glutamylglutamine 586024.134152028 514877.389252499 434738.816963892 458589.653648432 578222.704874425 444858.584317079 449162.159391444 511317.425906017 435393.529260935 469582.470013994 737172.868411962 542019.483218223 367724.895679273 583390.347248935 666305.342041445 487032.181405122 417374.148701947 451418.322416372 556153.889836703 679494.573245845 687226.763342656 652130.336446645 476930.532061662 340782.622736406 555965.045760841 570764.38061165 664539.312302781 427898.440688613 627991.59540035 504869.624239932 510344.540203647 579457.942112152 671500.667996671 434674.385809304 360956.468181069 478909.317545679 572038.921895101 508161.991485373 510612.165745946 438063.536980981 573748.53440875 443743.259250718 410471.946982623 462875.302812972 423541.499891337 491677.57749747 530767.155564996 610300.109529467 549039.707318008 572022.027594942 513280.418580489 346890.914740394 528873.860198891 413758.990540551 410383.074958976 655904.250333187 417416.547836339 389803.308298486 1633347.17845306 595722.948582131 421340.955330075 455545.801198772 500926.72848914 374324.774511492 412242.443868892 337479.638064867 327306.136827565 450430.831386869 511967.259313565 385875.959403913 335520.358910309 427212.811135514 471432.531844889 408766.587006586 479254.885528039 394047.344934675 457984.881070674 437022.298272477 398013.074990548 543552.188480555 368965.89952478 325993.456690153 517017.429573029 431555.433994592 447363.817076765 601448.974909923 442976.171201358 371094.717190349 388471.393018661 470910.563095084 390920.226482989 416171.130913127 317570.83980948 546340.839998997 646614.785765373 480170.689590966 565829.048769428 408307.039051128 522773.902830379 369098.339901838 461442.132878944 598117.411469467 533537.757810659 451906.483882293 560561.871942392 426816.997938227 335656.268224645 482532.90997334 453138.684343524 532235.672318634 485840.484474996 551593.777517822 381075.34232789 Flecainide 64998.6603990516 26933.7413899575 28130.4379049081 43758.6646427125 3992.38484029761 43993.7362204533 8113.44360364566 32884.2760242222 4600.74326761239 5000.24373822249 5540.90654105768 16259.1873444721 30127.6296988251 51852.325223914 27477.29015438 3451.6256481135 4518.48271225645 8278.02645063392 49367.9104781293 44218.6245281431 3424.95189820742 23723.7304063008 27654.993871632 4209.85623268192 34007.8674022769 52317.5112444043 44044.2348768334 11162.2455233772 16171.8135116243 9696.67524946126 45608.214527772 8225.7701010286 30564.7693660058 23920.7326806003 22270.1632313883 20261.3104206601 3789.84219709826 39331.8544103721 4864.29233502135 44582.3779906013 5129.93111828645 24581.7246653122 3110.53916125596 7175.23059365212 8681.81309450682 955.752698841684 30293.4732234475 4621.66648968734 45717.2832269583 4081.41640467362 17382.2253459197 34036.6781576776 25844.7416193016 4541.07740578509 28616.3499886065 46941.5534749469 18287.7834564705 5999.93630932564 2063.16676095512 35258.6418593408 27108.7352935461 26866.3215160992 14953.5486025719 26780.2863234278 3348.63047807697 2785.05834025524 3765.55838906325 50150.1309046011 22082.1367418373 48032.3351828966 50105.6685265607 3499.49457326341 38529.9471181364 21317.1822158631 18269.8478052805 41722.0944179883 3358.83711291252 7958.42199298664 3970.49299861496 23702.8232778414 26840.5818829 25100.6491245261 27572.7341228487 6271.0062071889 7216.63175725582 36749.9778216939 2663.55624327583 35616.7136869584 45066.3314618243 23230.5401463313 37372.083996128 6519.09784400663 13523.3300750538 32474.7644873723 3763.90369791736 39942.6075921442 44908.4465993688 7766.91237014902 19413.8309990374 14019.0036216788 3483.59333271001 7068.71591958797 4563.89027170795 3505.2938494649 4593.57504577859 3598.50297047077 36709.8036048546 31744.1890027608 3904.91249244679 3805.86118700998 10313.1637761169 18770.4792345281 26176.0358720571 Choline phosphate_1 281649.442461791 254015.661060147 124912.258334129 208351.696778105 185957.734353081 206583.593581346 125767.992950843 129713.058538809 143684.891152893 122537.153916809 137219.956216074 168733.352503823 139284.956125346 141498.821786564 328406.241091674 270402.343949648 219097.03804994 146223.901569007 134430.46916968 163289.491451143 150172.263286178 203729.929726856 138237.276159507 118486.923029428 184791.880902487 176224.186845229 255876.164531229 151688.222662233 231414.098835293 198471.628153978 92632.8159153529 143862.333864492 204610.898134459 119251.20107015 100499.442344601 121341.245649482 178412.988846183 161012.210504761 154693.432403857 158831.280700163 97562.197242479 147002.155115495 114494.380660283 121587.66034969 99140.5019910839 161709.333875187 83530.3146632184 139943.634089656 137639.671989083 114595.745367567 158276.387857408 154230.863773045 141217.315335061 112079.132823628 113548.149499705 207985.584395598 116494.095870579 116797.474634258 222389.65111933 148541.829710623 163267.045877933 121408.11768718 99745.3355783662 211959.566366414 107219.840496918 124322.336603656 170957.123415634 200527.123018719 230137.498400011 105474.087557948 223052.496252576 122350.455584631 126136.617138258 116971.187808103 116599.349468338 122041.094236412 176327.964560375 209702.161068698 170418.136448396 195277.344905803 160405.006188857 163185.6255999 157707.149024255 164530.93991425 214316.962201271 145348.407082307 236214.837541329 134553.133647718 120852.046474859 132097.890251691 156797.212987571 155784.027933563 146919.679764714 148250.510629464 207019.768575078 164160.174688313 110556.008855411 119982.738762156 132864.44504703 100662.937848844 149460.339398501 189340.265326016 146601.576982222 90245.2593821976 165749.46051623 124809.043853071 122086.617431791 121071.33246734 121332.315481077 112181.876992576 194911.99692405 185480.614505882 149076.480431949 Arginine 14314922.4908751 10167235.2661096 12257297.5700451 15936029.7817979 10863069.6054731 13580434.4420283 13589722.3114027 16875244.7869635 17327701.2285775 14453976.7074146 12613312.6035565 12069014.4122096 21799197.7111636 18588423.4413786 18733868.3450797 19495068.4324529 11284721.7975543 16457580.5190371 14226350.4401274 11634064.1862809 14508261.7995214 12731288.8429995 17192565.8298199 19326701.955865 18400307.3918558 12621918.8609093 16862900.4302848 19388260.3722296 21194423.0779986 7871314.54677962 16243996.288019 15420800.3077806 14404164.2020369 13947420.6738087 12331411.1047006 12523410.0909737 12690690.5838163 12328398.6346389 13367089.7124962 16797834.0371632 15274944.765786 13000293.2623874 18935368.4558897 15838746.1205163 14213858.3069692 18035093.2088146 10035113.6067281 15483773.5959544 16548405.6514945 8442950.84067824 15890960.1399518 14676701.744391 11182748.8418118 14981749.1937926 14576079.2152263 19720592.6590204 14611638.5471627 14197271.704377 18491019.4395336 10226646.558133 10853018.8885904 18119178.4926163 9480274.8408556 16594184.1684386 16131499.0484805 12800931.1318247 17835375.8393124 16125235.4932914 13115893.1603932 10751007.7903075 20640793.1521124 10021301.4839468 9954626.94308051 10196863.0911017 10651484.2059177 8854953.02733257 7616326.67689772 12895481.3210017 16086940.9328358 19142472.592454 14329862.4328602 12473847.4790817 11646490.5719351 14216153.7058454 15561971.2402745 19343369.9420854 12995976.922371 9361280.23181472 16341831.6036398 11265202.0380807 14055863.6899077 8106903.24393171 7942966.40312825 15016798.3441269 13978544.1170442 13345193.5155551 20343151.1444821 14820245.3499068 17661582.5615357 13018777.1464123 14969607.5702922 9002986.35589363 12968549.2674423 19156737.9049709 16238821.248079 13800363.0965804 12716604.0343148 18164511.16762 13248397.5943326 12391705.5459902 13011318.8824079 14798275.7385712 12515450.4035433 Pipecolic acid_2 5161964.62159686 4389927.5609265 5364759.2924494 4420344.70215262 4178477.23107549 4784138.71535374 4765954.00480171 5028973.84078003 5433267.65172951 5309808.86499957 4791970.79986899 4371536.38576112 5845093.46757323 3722601.18511684 5611515.88440493 4388315.57658251 5059067.66660668 4875255.73809986 4331441.06294515 5085662.72456956 4995157.06504304 4969219.84994501 5411822.34687616 4972275.57216631 5304484.20457458 4373208.62419064 4969638.24515753 4531312.22652452 5512974.72930835 4536761.50408529 4777688.25669799 4126401.42800013 5218645.12832874 4516955.16000942 4344119.69938353 4393288.44423213 4100941.34850491 4161509.87461067 3895078.33045844 4392325.52030938 4034138.72217543 4793608.48735925 4768818.47845228 4308467.45942177 4770289.1917607 4223172.90393009 4404599.74581945 3956492.65450239 4560013.59913995 4476148.1281804 4066172.6739709 4199566.88747196 4943080.11323465 4664781.33602287 4215178.72663191 5499156.42767664 4189823.65571784 3897260.97227266 5863117.09703883 4344176.20717483 5050067.33868872 4857915.52651074 4306724.29680561 4457134.61223763 4660127.37725182 4765998.68859706 4503857.8528496 5010513.18532997 4759442.07444545 4257320.62949586 5430489.83019208 4161108.37947469 4264229.75007451 3972558.90935562 4332021.49378257 4074595.40452576 3908021.87141842 3530612.37347806 4248216.96813163 4930811.13341642 4374579.63001433 4777320.89575847 4367722.75297986 4212550.88382476 4075557.0553542 4747540.16248848 3831278.82655671 4575587.68898251 4977905.06946673 4331435.63594222 4392336.33183475 4029954.27584757 3823024.05266231 4622306.04118165 4136074.59809542 4132017.22711249 4752187.43574636 4721413.53128588 4814681.52349331 3897638.61193831 4978817.45529584 4195303.37061718 4191579.21707306 4834034.02980974 4473283.21392682 4529810.65118487 4721351.56038982 4782795.33434882 4322151.78033396 4748169.384233 4320861.96570244 4579761.25771902 3895023.38441737 Lysine 10045258.8710853 8982310.94283055 11530229.8108195 8875192.31944228 8773586.55830738 10148922.1928596 10103648.6327523 10772908.1105669 11621577.4079696 10367098.0298472 9808720.58558919 8906434.93751479 12332144.9557292 7121434.96862244 11228817.4808869 8671639.11759751 10419567.0993493 10249333.405014 8995073.93644717 10131498.2802385 10435444.5350452 9812706.13367829 11127064.294927 10591416.4723549 10800463.7350255 8708774.6475385 10101007.8354457 9574408.892641 11500695.7587572 9427133.54225756 9618656.43967091 7951408.56828029 10384985.0862281 8922185.13496314 9066423.35253455 9270390.59076172 8093127.43594635 8499207.99255475 8136357.65417662 9022054.76146376 8332737.42869321 10091755.8572065 10042264.8364547 8918038.326596 9961085.53989331 8316115.21038407 8920865.43622536 8180031.56390124 9224753.75573617 9101785.32185663 7916399.93541406 8715845.4585168 10410087.3900592 9331016.27474951 8283067.71054257 11056371.0763955 8659513.43444887 7960047.85279091 11557908.37411 9014991.87583001 10546744.6878942 9788009.17481888 9016781.15963991 9090875.1656637 9701467.65638724 10015664.412228 9427965.18886291 9992725.53388634 10013559.2749143 8517425.01662348 11185731.7439743 8263294.59302973 8461276.18899306 7903376.02809151 9128474.35294118 8563130.05745274 7391811.71760405 6718068.86202445 8495939.84381393 10133685.0586058 8447136.90490727 9750300.10706176 8871597.42268386 8547493.71294566 7883394.3301941 9050783.67353462 7751742.18995534 9624326.75537707 10304089.6972128 8596207.98986815 8935256.16549016 8145851.53979339 8015404.31247668 8997186.21617054 8645788.54346365 8694548.98516688 9166027.72398644 9882984.91059964 10173613.6245835 8353383.08446154 10569036.0093648 8169747.91872908 8696749.48148529 10336302.1015861 9019296.93470495 9689674.01461572 9435566.58149732 10147196.631448 9058893.7485868 10019880.4195506 9060259.73957454 8608361.11310569 8081294.50017716 Ornithine; CE10; AHLPHDHHMVZTML-BYPYZUCNSA-N 3817003.51513826 4701257.21600409 4352830.48268753 2691818.42669254 4081737.01058088 3423414.05365289 3401969.21777509 4989676.52105557 3148429.0095259 3035485.5819318 3802166.11843935 3321330.54367249 4252946.98984851 4651045.66385708 3458579.16410683 3221897.51333561 3459340.15460164 3130135.49839431 5480301.70418711 4704231.87117614 4246157.69622023 3581930.57905358 3548197.0604894 3835808.21512701 3183496.14483049 3391021.19698927 3777487.91776502 3458183.50356927 4224399.81841484 4391314.71506595 3367174.54992336 4491574.0173433 3919813.32063289 3005716.88315178 4059685.85759185 2755479.21477182 3987037.75705333 3189320.83521802 3828469.93150445 2440975.60005195 2853262.27539206 4023993.23806966 3906328.46216453 3355738.10241341 3141082.34311093 3322695.92346235 3641470.39559936 3703988.93857806 3024626.06011282 3793124.84132808 3036045.95174516 2957833.57203762 4172727.01909561 3978370.22169747 3575791.13199015 3412877.19889077 2893927.26700451 3736074.25841329 5271939.7464409 4347116.97674654 3845598.12023573 3731045.17537371 3433132.72028654 2719590.13561229 3403943.42471641 3735978.82620382 2644529.29204626 3192646.81803943 4452435.54055101 3272186.24545124 4287969.89602521 3336170.94997011 4226459.3424245 4030821.51979659 5188230.53819525 3645837.50291561 4317747.69966941 2438808.98563522 1948149.96657249 3786827.17509536 3531613.37135958 4974196.74269008 5122188.526824 2560550.32938346 2832346.7134264 3797732.1889096 3861888.53506906 3691135.74071513 3042724.67902343 3373022.30598692 2680643.33419479 3467128.04594508 3710812.18586957 2989709.53160647 4526339.14812114 4274346.30607696 2788862.11030754 2892596.85224463 3876054.12352691 4365824.86137236 4286551.92895113 4368196.88198798 4060148.48695375 3618542.90342389 3198392.23263335 3533720.44243565 5181293.76108144 3831881.47269796 3527520.56504919 3822812.69288361 3716923.41366986 3441726.43444709 4232978.881602 Valdecoxib 13335411.2417934 12875483.7188457 14597327.3374299 14547050.6742656 14483486.5934675 13005147.8544084 13768464.7073052 14162681.2891988 15531976.2823822 16350772.6836444 16225868.8722285 15638805.6872518 17015049.6349567 15656493.8668559 17873555.6229563 15006371.2288007 16232929.7572549 15392079.312004 14177797.6839397 15306333.1877748 16955455.6880052 18660608.001187 17812657.8708684 14611657.3960958 19876129.7567476 13527383.2474849 14579570.1941833 16219300.2210882 18061862.0768202 15643567.0569221 13710954.4919894 15274867.6475868 14761814.626773 14495224.7163983 14494361.3135301 14318396.4887287 15197696.4552022 13367524.4253972 12925179.2714429 13969203.4877281 13024950.2575831 14265028.2858577 12763548.0519522 13265472.7329821 14931842.6372006 22166562.6336748 17365693.7594671 16919807.7162867 15951834.3527761 13904763.1956292 14686220.9122125 12939104.3788311 15344019.1272389 14294386.9512527 14444640.6099589 15567473.8281173 14433134.2897464 13115486.4050243 28230.5767697088 17438006.6591908 16079991.4651298 13792833.0363243 12272818.594763 12438659.0742312 14370263.6050735 13123985.9285642 13096124.0072985 15685939.2786662 12689717.1003103 11819749.7311971 16960267.0819037 12851052.2046604 12038065.0019382 11879910.0232843 12380230.2928671 11607066.0254076 11440193.19869 12252681.2609426 12034058.5232446 15242115.3872033 12264903.244761 13223178.735015 13504183.8632625 11926482.4366804 14084456.5787433 14968477.78457 14076383.2559009 13207642.3827135 14079814.9876714 12285330.0813919 12167309.2142717 12421518.1363042 12607672.1535517 13743727.2833803 14685164.4401301 13626182.8999005 13949485.2758782 14067507.9875838 16092725.208093 12330973.4184456 15735444.9689851 14353558.5190153 12832857.0963053 13406795.6655685 13772475.071678 14526343.7596637 14922856.1483986 15119613.4793851 14282863.8020595 12680591.4463812 13543973.4379632 14664756.3135999 14431477.4701655 Nitenpyram_1 23231.8765652365 20128.8583389602 27925.6275922441 36458.4910305348 35699.2164586597 30983.3922609129 16711.7203914609 21869.7736077177 36422.8282703881 22692.4696293619 25526.927208045 38763.3979087127 39628.0676093461 17522.9657447177 27225.958348224 33326.4257605428 15112.6085138648 23990.254270025 18190.0694175705 39107.4415723192 37718.3164144753 46516.3040390389 35732.2173584262 20036.1003434308 96728.2881705827 15034.1615823929 32751.6847079154 44986.1865011426 41880.0665074364 31061.7486417945 35176.3101363682 50513.6146374447 46341.7795012537 32773.5789723091 29561.3782171276 19213.8797530454 18934.9387880643 10909.2856663934 24409.5196318493 18302.2052845561 24392.7145861382 26587.2885721595 31623.6680780561 42960.6176735267 16688.0234093424 35381.9511407326 55887.7304902536 17969.0247096952 13760.8473200125 20195.6045137005 38736.7479403513 18834.5565448637 35213.2333182391 16028.7675622752 32240.9978912489 45160.5046747248 39934.7557705716 34717.1872519573 30.1878976969082 101214.922159427 30445.5145254733 25188.2868839883 19559.6694683403 24049.4490073183 11996.085048761 27118.2678984217 14931.115183732 23348.6100806448 25621.6487968932 14411.9348164371 19099.2311098544 15996.0876103692 16676.8991039348 11053.3554849691 13607.6794497455 7721.78554106433 16159.6198719533 17784.1818006492 11200.2656752426 23660.4573986034 10350.9468175257 15470.0416293568 17351.5720586224 21155.8206352769 41194.7219920869 12551.5159935956 41118.6474083363 32217.0943299055 39189.7379328311 27058.9718867857 20665.0434436571 32777.3850859715 15243.4904096737 38533.2922197996 16917.4362040568 6027.50426143244 28975.6873487404 33004.6272145069 39255.4218235214 24758.8559840556 20109.4856260496 44207.8643331366 15019.9451381501 30127.3499135259 18708.5949715524 20517.9783166899 18863.6293713087 28275.1981350588 21367.0894047806 19230.9856579488 38498.8399076025 31856.7069516116 26706.7773140932 2-Hydroxypyridine 113329.467851248 69432.8880381487 30338.803254091 314941.030473693 32063.3774309735 202958.661416551 68099.1067318073 57034.1418898051 34344.1626299799 44879.8386659528 113185.411140846 221429.136794106 47860.283749469 126387.267188997 68365.0201843878 84274.4555956459 45719.9496069835 99366.1890236661 36678.313820908 124137.226108264 91168.7044002049 75406.7811379613 33024.7587614281 45297.455341731 113821.175993384 31479.2380833875 102458.48625912 110841.289532805 87712.136795728 140228.814079755 85213.2632616675 198928.415009527 62680.4089691285 48043.6952626347 49777.7289799134 108534.684767893 65196.640500842 39212.4348905671 59477.7657124872 33820.2032739035 37853.6130560918 71635.2293896257 44267.2070706956 28931.1226675737 55257.1947050251 97211.5690280516 95094.009841349 76890.1767610075 38784.6748656662 45594.8562436998 36890.3571139133 149363.247771285 76187.9978601768 76213.2296516189 79879.6556870806 78239.9827691453 68745.5166188736 43863.9579759594 78978.6140052598 61153.6790675372 90482.9203992861 50146.9817085967 65267.5255559575 32379.9842616144 34691.0708669579 29624.2007004287 29917.505528646 174774.648849782 56887.163697353 85540.8349574595 143812.392933474 78342.6688291953 104398.522905436 94533.9993273834 47327.2889154279 95170.6094491223 36186.6278770899 527052.838364761 81765.8353957414 59709.5831408547 121520.770960782 196847.265384864 136504.205359636 33988.379618316 173400.533012529 93482.2111837653 108061.966759058 40257.7105526074 52996.2016199458 61431.3040452226 223970.091525738 99202.7273418135 70974.1748066346 109576.768969173 46342.791247796 181038.549792256 168382.444115605 94588.9507681737 104233.869561144 56054.3416282351 80113.5783765425 97449.3894244176 114620.97044414 97009.3301674238 114816.178758374 200782.069037318 202283.033624754 145194.691821115 114511.394107306 66319.4619066501 247319.933874073 158131.521190641 113169.755126681 PE 16:0/18:2_1 599.795156524762 166.300735106675 202.923678447399 584.572128592882 17129.6517109977 125.923528348138 17.0188812700547 204.850737566051 1403.38737765178 391.231902290099 200.681074008069 1741.85211978121 387.43414332131 3706.66146622135 520.247454543172 11076.568434152 103321.959388906 7407.22914367866 384.965655648702 12450.9922750101 14326.7872612602 129258.133819177 42399.8175039442 17124.0775646788 7615.11591726913 2997.722629097 89549.6554893337 109212.176677593 15457.9272688683 203793.803863208 46441.1644302404 105262.960638524 87201.3641684805 93.0623225185064 17.6022107727316 422.123361005282 410.113984112246 495.866101544351 312.598477381779 721.17238866057 325.587498098642 31.6343561221556 283.62466807023 161.15940662731 235.47637149536 264.329939171857 286.689753957569 520.951040378128 707.828869841066 309.195435477321 484.683047229034 223.785795701678 292.908062845102 190.005073776794 144.387716214255 107.137608885327 73.4108863304052 295.545080713932 35.9507010746433 58.4373056169609 235.289637847319 123.650612117221 534.95591710807 163044.323705871 7315.64824856109 26440.9161670796 301.048127284129 46937.6290846093 275.504630847268 20757.0143454669 288124.839116592 2406.65059247381 8944.15564960183 11574.8600362212 4800.65812749759 22218.0143480143 1756.89514174742 38437.4357543601 56880.2975595056 102350.623273977 6235.43893705818 59089.0929051465 54665.1400854294 59044.3811343579 238699.754773995 44880.8089975409 103848.555395265 128578.510892219 5344.83136697781 5064.85401918796 106600.878084753 44553.1654632724 56356.9844195298 99832.3377151724 182804.13400016 29428.4945302218 65233.5053012049 83356.9539127262 52127.5321526748 81478.5663112442 173981.483169852 109652.204795998 111136.765751709 131508.708906224 85033.1616439876 125651.987454948 214691.508487094 117445.855133755 125649.460417054 140709.943126173 95507.4470094936 70990.4337205396 84401.5259144642 Plerixafor 43908.2082236764 41572.7019496939 31947.7188264408 39077.6199359952 32192.7417085729 31112.6001228925 40858.0377535609 37256.645258337 43069.4210948037 30330.1357114571 38856.2047296894 41174.1157968281 37510.2508358174 29364.6169620096 34692.1858746581 36272.1743904959 52311.851140416 42931.8675816495 35774.0395798204 37064.1894074473 48461.6664809187 46934.4620960926 37322.8642232131 34847.3093693528 37140.1590570636 50886.1142415679 45780.6622527902 47695.9822881921 39918.8793028732 47075.7521441693 38625.8242324235 44202.9231679734 45090.6019865237 59550.380452389 47437.300067914 43462.9726523849 48925.7025500609 58428.2085904197 52668.9694938688 52219.960571623 53078.6922800135 51702.9795671632 42275.61930151 55123.0610277169 58434.8270665271 40260.3381294003 58638.4827582013 65285.4070909952 56556.9327152537 54399.6308945005 52212.356634682 52226.3969116791 44718.2025433049 53704.4061669411 33583.961107563 50630.8811465161 41816.4449138077 46627.0034566462 64483.2771191808 42660.9861806781 48929.130607894 58590.7104827578 49000.8950737044 61664.7004820982 48818.2669571269 47673.0898712628 49357.7136949628 60344.4657414137 59726.4208268367 49676.0571704169 49125.7607468859 44210.1108677419 46887.3207308199 51449.3108300644 47261.1691333147 42654.713800157 41906.258350209 45913.5794871653 52665.5212958624 35350.8729374888 61334.0795897423 46580.4438310687 40718.1595222062 40151.0410884822 48484.9135539198 46402.0869369157 45253.6547623582 43502.6195616425 37446.0193746787 36779.573186411 37117.0671937186 36905.5057286746 34160.2017390484 34373.3901828853 41201.2979793941 38582.8424028692 37907.9712609611 44739.3357845528 43468.0265533094 35725.001428171 45703.9864858795 37404.4795499407 36687.3806355209 41308.3723602648 30531.7356006905 33490.2638372804 33156.3571732896 34382.7890468432 33781.0340900083 38087.9474263845 39893.3082671449 47559.0075687863 52203.7294981121 4-Hydroxyquinoline 176.143350512177 208.958290454941 214.789889036146 118.830129465206 196.302139945686 156.662605415302 260.501734122321 272.668538672196 195.833801122054 302.895377107968 247.160231952715 209.804465381286 250.197901251218 167.112007180684 196.85115499367 181.503019998915 214.010002645243 219.181223109172 171.16856453633 100.972185923128 161.769874106797 154.613905586545 150.660713565366 168.048894776792 212.918177151675 204.909104899692 113.36626410686 191.468968402697 195.176942967027 88.1311960382451 93.6658915041576 161.172385399086 192.974314569684 181.029306389401 213.694756907547 248.350290395796 160.21124218707 166.305919995539 230.20290784485 140.58526650666 195.311605302563 131.935537863144 187.239180408811 179.262564253921 164.10347432819 193.890404447648 130.040068186813 101.813114180813 108.900602691622 96.6376139802089 213.906102059854 99.2721316115748 158.426369103431 184.963221225424 157.653344160671 219.556316409579 202.805891229831 238.869227486198 197.882092178221 183.291860260635 140.079421186159 202.470707811277 283.444990885464 206.457548715798 62.0406160000202 265.533147628276 265.871202979396 225.501686582787 307.699793180608 49.9718842378363 386.34736394989 188.189434195951 105.985777342291 95.8561258094237 180.586083675678 221.606196577945 221.541519246412 353.130017983405 265.182693116369 213.259940910866 167.566617835987 261.928688082488 363.758292923381 202.20039186773 119.491804184643 47.4677145594029 290.832439526687 210.92630169991 251.181925730909 250.082289845591 256.079106042138 149.390918124862 621.331334927621 236.913327599438 297.925986624856 233.900102013509 406.758862299999 244.407626628663 154.343023099478 211.355073707356 251.406626730286 223.28026750614 408.030359858144 220.667593672028 760.397434205686 286.182593842889 353.661446975323 251.378760021935 297.241072738909 425.265426800555 303.130746876128 87.3991169954 174.171910126804 Phe-Phe 52192.4988015169 54167.822041577 39671.4860637472 53184.2239761979 31944.0073784589 54169.6642874006 43672.8030956406 39675.0341209477 45366.9954252598 46392.0215716958 43128.0703432617 45471.1498070511 51208.0116830122 57628.8810846679 59878.0611622965 47120.9336667272 44989.9941787904 54733.9805309068 54279.5748590927 45845.7073326209 49253.9701749453 49994.8963436899 55847.0038993172 54675.5837572402 55540.8387344616 40010.1691943152 51115.5306748063 50455.6681396471 47603.6482024633 42808.9504359373 36056.4651311982 56387.6810022137 62435.5504153241 57824.2655545782 58614.0840645609 55982.1874023608 61421.8797202724 59095.9437454406 55563.4033526478 83816.798242301 74441.0353734329 71334.5216261327 67793.1062844844 88219.1166320765 76988.3163752545 99009.4175207959 50457.7194915795 64061.8987256114 58353.9427856956 87717.3689572153 86635.9240811723 81945.9878015583 70458.0952400625 57944.5926719714 80462.7844032521 94717.7232338949 67702.4647693109 62570.7415368462 29651807.1679199 92073.1489358292 95589.1464761805 111820.233936497 81052.3382303183 47615.6873828348 60764.0988660298 51967.9618876224 63064.749021324 55284.4261985962 41998.8801784212 38986.6778982142 22948.6168228553 62047.3115862016 44309.924869272 42882.5208981526 59145.5157596559 46778.4372070445 60802.3744533819 71189.4869976146 74587.613051406 46429.5450808725 61347.7229868132 41204.0419773327 51706.9455748417 52588.722690569 45885.7594508911 56603.0775310734 50928.16406307 39592.611414571 51335.4250087869 67243.7880223545 58986.2671115853 48357.4965119802 35363.6406403099 55854.3518923033 39897.0287904301 40576.4527156274 58584.5111619051 48687.5359583697 44046.0310844813 55202.2102244491 49968.1253673526 50017.3693784413 41615.7154118507 39133.2234677123 40902.4461368335 39369.9433122866 32008.819819319 47067.6428357712 44839.0539117045 40618.0900529325 49561.9283758781 59622.7618698904 53201.7824340545 L-threo-Sphingosine 12365.4118447254 9986.4797744529 13546.3142674942 7565.25197980675 7482.51024423307 6956.28914730739 11510.4257481016 9274.5050343545 7340.81834062057 7414.96482360656 9005.02385248433 9120.46616436878 9196.1949253565 7153.37910860773 14587.7471036519 8654.72959500685 11518.079030954 9365.71521602524 10552.4545366715 9297.94319492957 8859.00917566147 9421.58543968703 15073.5180127387 6977.28465339691 7426.26714580429 8197.52038154338 7618.55312724196 7544.47553975413 6270.56877401891 8317.99628293695 5096.02815108404 5885.03570314102 6140.4610630235 8856.04082443362 8203.21840401395 6632.719511316 11122.1189539906 7389.6293272652 5881.60457266851 11102.1773285323 13097.8375033384 13221.8823285448 8114.80713472858 11628.3053996398 9822.07999113786 7105.94934316387 7801.72553045595 8001.50101974664 6121.8015358336 9557.05116798617 5839.26378490901 6326.36431380529 10913.1649374439 8092.25992223326 8175.94872207313 8428.65676402317 5778.17841888253 8950.84272994742 23676.0295312106 7310.9510408934 11195.8967424272 14404.4170079621 7664.2143991198 13874.9881367128 12247.9622922586 8481.69083922351 10107.3712648496 3862.21231722709 8186.93288851393 8940.28651866378 5216.35103524264 11150.1035480727 7245.69265481995 7938.84704040894 10794.708872368 6845.05804807186 5541.20095400462 6187.30270218089 5807.00896396567 3937.15380455778 8462.60079899589 8476.64089152076 6837.73785729152 4834.74831224748 5324.30617323967 2848.7186147127 7347.59575123466 5614.87502296106 6146.2950280339 5558.76869120695 5039.47118800943 3530.46177513645 5571.43204296486 4495.76632185724 5447.33382475289 6709.31110873768 5555.28894862389 4230.54043348424 2166.65727124297 5730.11374602608 4544.23091860457 3373.67549957654 4691.13697512421 5449.72122941474 1872.42592724321 4478.88377412429 5107.42228631323 1815.60416223948 3739.70348063051 4060.11004229683 4422.48587404383 5055.91193541343 2928.54959044237 Creatinine_1 34164072.7000083 33976286.6927093 33150544.0565774 39944719.2227478 34705939.9496351 46437706.3010534 39559630.3785046 40612570.5575187 30222034.7812225 40439165.9320519 38506383.5196152 42146004.3406533 48648119.2630176 42229871.9713539 40753154.0692436 29745926.0214528 35848564.0239537 45393613.886982 40171443.2835716 36043176.7716276 39174449.9200129 36521992.4919505 34018512.4703004 45992925.550003 35123888.1535091 40413118.5961643 33654294.6504989 42539001.2023878 54271069.9581305 37664310.5610307 35094031.0522131 47607540.3015901 36571125.9583463 32598665.835237 33840966.0224076 31726349.1231766 21794335.4888004 25256880.6391442 35259488.2846082 37715001.7628049 37637441.412029 25680657.4446746 37106361.1698599 41998595.8849721 30594534.4483264 23010497.091579 29256415.0868755 26582518.9685058 26313400.9386011 23859424.0824049 46621519.878244 32903152.4562544 38688689.7712249 25300204.5745487 26274995.7209029 33574769.2862222 39630669.2150041 26995645.9636908 52112329.0917843 39244025.3829767 36235099.2265741 43118679.8946659 33983952.4124217 26367952.3821227 29271911.4707838 30644428.1652037 30299658.929631 33851179.7750347 45071074.1608708 31795516.0549227 29603431.818808 26892878.833518 34363966.389239 33901331.8920251 36344428.6104248 40111739.2342014 40790058.7631486 38358001.4135683 33084546.7254737 32479726.4941838 34728994.558659 31966341.5787716 32905630.6798444 30052021.7374534 34698780.1054128 44723133.3635447 32577140.1884471 28569527.6951257 41140131.3881971 26025408.4299527 36549204.0280698 37084424.1849406 39713550.3689384 51640654.9616851 39375921.9665394 51858322.7444517 46598290.7407919 46456175.8758539 53572036.2842363 34842573.4925227 40283274.0004414 44592319.2650862 33607772.8049748 32685315.6833616 33745012.207311 39290886.9934144 31336007.5702475 44451579.9043868 44891183.2619773 38371371.2649263 42940566.5884943 43238048.9265894 33998247.0024386 Creatinine_2 37027.4583788046 37974.5516078242 36076.2139755629 45400.3097638243 40386.4113280349 54342.9833247447 48110.3807457974 44519.2875108374 30338.7772711976 42766.606756362 47787.7388004715 48744.7769436275 54868.1729545165 53361.8612983828 44270.2483558646 40007.6744817622 40069.8261730315 49972.9556755793 45536.8711160669 50640.3795574415 43440.4644884998 40731.4748323171 40861.3484801391 51861.4010572647 41888.3273726257 47949.0564563071 35676.2295335105 54869.7352828483 50501.726030709 37078.3851786717 36555.609216412 36992.024935431 26825.824013365 35019.2414778984 34363.1286259602 34028.8947615785 21470.2925810361 26866.6058456517 35758.3006498497 42020.9470260661 40261.0173609369 26571.3603116745 40070.9828749572 42246.8459402918 31309.7111536567 12574.6120122573 36046.2610084821 41191.9814581831 41493.2178560242 21445.0082072196 34951.4154429074 29545.3809280019 34848.9238126098 26294.9354451312 26434.048143368 31257.7446264223 42332.7443642347 22589.3504639201 32775.4840442493 31181.4920354627 24031.6508146506 27680.3303068791 25593.2437125095 16788.7189649497 22259.5939066456 16692.2867069167 23629.1544941666 28975.4363526672 28601.0455068861 22121.6624238835 27297.6106569908 18741.3455254028 28078.692369542 31516.3837545384 26290.6288315031 34642.686174504 36438.6543570334 33974.1419105264 31910.2761861201 25715.4941395412 42209.2961044466 32915.6353936284 32179.219826014 27502.6245508093 40752.0970139518 38169.9532003542 21759.5144419977 26092.1856127995 20681.6527866571 16706.621864097 28016.075114481 21924.1354613463 27608.2813592147 34054.6089253157 23937.5417937611 38722.3709615365 30147.7450375763 34110.2787866327 39182.8405217713 27265.6837335928 25534.6706140926 37662.0567342134 23174.6412453469 27856.1956558267 21347.4041630287 33622.6652766082 26148.3412703261 41742.8965509014 25720.8055690027 26255.1703980915 34542.0926100397 52451.0178729727 30492.6366336716 D-erythro-N-stearoylsphingosine 16244.3885478508 13018.4339839993 17223.0280216551 17158.6770990854 16344.1815887558 17332.2070821126 27032.1234198152 20368.3856074082 17360.6898444928 13381.768913497 15654.2341155122 23138.9680485382 22530.3698966585 17844.795456316 25221.7332555017 22038.0044646033 23890.6227568993 19586.2327362076 18467.5988349499 16035.4833703967 18075.0401711692 28047.8045784105 24508.5153695444 18878.1685554032 20513.6128973154 23400.2615282982 18139.6429220897 25475.8207520009 20092.9882262135 22021.0276121782 21014.8474506559 25739.830212007 19569.3189201416 15800.6858833499 12177.50417565 10556.0231902407 12559.4890073018 10535.8059745918 9588.19437650563 12311.715788663 14606.6048063002 11715.6933781522 9865.28907476748 10897.4223039988 16984.9159369872 10628.4925736764 11650.9105192334 15532.3835132848 11054.6390777643 13654.3699527564 14164.0615377951 10268.3125733118 14146.5541637158 10161.9225311897 12110.3173135321 14668.2557374326 12611.1347156532 12168.8160352082 14679.0708292161 9102.62517829558 9362.85449272303 14054.2284665775 9492.26967249409 222787.273829513 50683.6223346309 34340.6497790982 22972.5459116607 23010.0317624499 21667.0974021901 13532.6063908529 6085.08010061371 16584.3874473852 12865.4524901432 14246.3976667455 19132.3682981842 14816.3128534191 19140.0863424456 15765.8320796931 17583.9308229723 12282.4010056166 17547.939720903 14915.2111463904 16477.462521627 12667.9191016953 15393.0162588278 21403.5665376789 15751.8963990103 14195.354187854 19732.1407967821 16166.4296676163 16915.0871101524 11280.1491844066 16603.7020517358 16912.5118070568 16985.54084973 22998.4405179589 24866.035903436 25643.2442375299 27879.9637823733 20711.5703335764 19396.1051469783 18116.8577611992 19668.9181351085 29296.9426797229 3365.42664853755 14740.2476226088 21417.9531013293 25544.6773666424 3709.21975354455 2724.27158358545 15804.0963016043 36199.9209223139 456.464132584035 Creatinine_3 4929018.02167041 5066296.45912046 4651986.91100276 5883451.6233319 4840927.70973302 7461837.5357022 5336317.23936744 6558357.72185418 3841357.01023126 6192568.78282332 5481365.10019054 5771541.1524786 7750635.58337335 6156460.55594224 5588054.06137903 3482581.83333174 4437437.59056289 7297539.29912932 6280860.56938934 5351680.32897727 5467186.62438946 4821874.00962177 4578756.16081501 7833160.54179724 4817771.74369774 6505161.95549175 4725685.31085408 6858799.18837429 9600419.89433339 5471405.69152756 4972626.04221659 7630427.71405106 5152325.90751685 5101745.11612898 5685740.96887579 4844031.53754959 2288360.16816238 3321048.73229668 5817729.68274973 6188246.23139053 6039550.38218541 3284649.5037936 6275962.60886 7260425.97872805 4153212.15348 2760508.67917429 3837430.39008703 3263232.02381131 3310799.42404691 2913291.88372205 8654568.84701846 5284453.95890505 6335561.96956004 3293033.70764627 3370676.17850272 4724328.94745584 6861325.27610328 3746283.26864479 8298822.73938232 6525194.13634053 5532294.32464736 7510356.27775092 5697775.4507551 4412065.05936756 4769421.29936947 5667444.42079879 5578096.68531498 6019875.83864634 11063097.7370775 6501707.20136023 3162332.15583837 4681307.00448797 7205155.71187783 7251045.84983216 7537930.7159347 9618764.52187558 9756871.74908524 8196538.78897062 6246818.89949739 4330389.20308874 7608637.51333983 6421742.11346769 6277877.43671497 5339245.09574181 6077487.49172355 7494470.74922151 5363560.4302116 4271569.32501248 7214421.90957652 3692033.78882433 6404140.82020176 6765757.65720934 7737709.16107319 10839543.984302 7305886.05092139 10435915.1281456 9114183.01958193 9050245.94801152 10963900.5461699 6002282.59167043 6746771.87802796 7937266.06131109 5485785.12563655 4821599.16578302 5159696.1257263 6434232.84495724 4617925.20485866 8000938.82089313 8469715.67421793 7077425.97354192 7980384.48809671 6514514.61261905 5380584.21628476 4-Hydroxybenzotriazole 270514.104914791 269869.825509036 246586.22744109 315965.741658785 266206.098990866 320595.876000385 285564.867779547 270063.999439982 197913.038060821 287355.50087366 275129.230029336 301079.282578601 320716.330312861 323206.164104923 312139.61718026 232185.506017491 277406.334862015 271105.08684416 265465.671874459 210271.836914661 232734.525561144 212590.303691885 181487.85201436 198152.851422643 168887.502646994 203355.23405611 159784.446194771 184324.452584019 214767.945400541 164262.496648661 146999.656089932 171961.692751536 157632.921763979 140838.633055091 142468.217139287 179709.53749332 120077.161557046 122134.860296359 147955.959618682 147967.303890359 171589.338200843 120177.27632514 131317.533392487 168655.617804052 132545.299585874 103325.925024946 104857.993950846 120039.752811941 111939.912731332 85973.7430100966 215368.402883643 124922.588400617 134881.114385755 116653.626219976 95429.7931195705 147434.85337378 150048.205087513 101305.219895498 215176.284495673 112429.841225438 146143.395921885 149204.981575435 114513.108644147 422695.667813742 621417.639249591 698347.306366529 685853.135662566 732438.665244384 967699.833633703 807607.657685161 67736.7463464059 645603.539997945 749479.136810677 781846.479031735 772530.395087324 789150.179848764 829248.66597448 828403.35735265 683414.741195965 147987.471091386 669599.52593019 540020.956608052 535974.145173618 509363.164801296 517520.180845022 174096.504131708 360191.739928021 405393.032796035 551842.680147329 367257.254664236 388993.778801307 431855.778436407 801497.771099216 804181.378396525 600807.444256658 799914.850078095 660183.942656472 685290.895150294 971488.027095553 476468.894599088 548390.068867264 576507.204835806 470888.06308027 263217.327441932 582864.838667504 347584.064929052 363027.041935114 528139.875013401 798161.164703689 593718.692807847 551928.941358099 227975.143981622 280322.377587873 PC 14:0/16:0_1 78023.6559681796 47026.241470301 140326.267571444 35235.2658569772 46164.2869807338 44913.2503713084 63416.0045751366 60635.7683406604 81786.638529731 24985.9198433379 59865.1994821731 28133.197678841 9627.37191144781 12036.6003814947 11401.3888680681 33766.1558267283 15104.8453163378 20397.2844521748 19534.3113611221 16835.7279020455 16560.1867544158 23894.15970514 25063.2949222 7136.6438827836 8226.31135404041 12537.2081749881 15515.085249987 20635.7448587859 28605.7732467214 89452.9881309694 79526.9674607604 52598.5467820577 70438.680676239 186299.438415081 161555.662169474 50686.1653788825 189480.04565746 165106.143647854 152275.791705573 179940.97663515 126679.834781133 116723.373597683 112644.446756227 153504.958088822 138765.875072466 80976.6475222709 87532.3511054846 65994.5092095776 117332.898224086 106553.210897341 35116.4822631876 124673.192013705 155663.014611924 171776.895190814 133097.560908079 67714.3705283898 20549.83509858 97630.7513136535 69630.6027856765 93819.4258109166 65716.7457412534 50838.6137732175 20897.9269320803 837095.860483588 75918.1957100999 147646.154151647 62177.693250402 91552.8282788883 184805.914601006 258397.217874756 1174444.44931186 139888.432611013 117853.632542725 240708.025982202 181217.184956411 261655.878834569 124596.467254896 340252.832534005 482105.740127454 3868825.77736701 315999.471132097 629975.177435611 383384.364484793 572078.924219299 427082.782851008 2472495.43794533 748375.100510533 510613.481222764 628768.090251729 671230.310810586 1250848.88324447 1466640.83508484 2256830.32194197 1425842.54235916 1661614.99016325 2014013.9121664 1113351.36338533 3127423.80430618 1452783.11634929 1669715.18666704 2030783.19877815 903102.570207644 1892008.3296479 2307556.00726234 1295663.12399814 2291998.32272003 2082081.49425713 1515721.94225026 1903869.62191214 2077365.1572548 1412722.1263517 1416935.92165081 2974001.82919116 Hypoxanthine 1676515.05436155 1149046.15096982 2395164.97744682 972004.314114474 1270684.69167367 1806859.774397 2398857.93318888 1752071.40707397 1632925.54917616 2603568.54231012 2733350.00053806 2252538.0513113 2811546.6864447 3402863.21432587 2687852.84980834 2382483.9663129 1989678.59217155 2377809.73110577 3243474.55404452 3249182.99562242 1339095.49833509 1867997.99075193 2921963.65140238 2878580.39091046 1959991.26734683 536153.474576202 1298332.13671173 1857262.60572485 2540767.79250641 2107525.2717428 1975535.15766093 2896998.30012928 2214503.5258836 1635567.58961923 2283902.50850138 1821075.7174474 666730.642250243 1240845.67991519 1024663.42333827 1431407.41696061 2763886.15073365 3582001.62159913 2130251.71520505 1524103.53288597 1787238.75579131 1184682.26159601 2129454.52952997 1680498.29956904 1296571.45355311 2726331.28520183 1583797.92418913 1473014.39880648 1882539.10218126 698345.422409514 2068439.1358124 1897665.199057 1218072.93663539 1717695.42087286 4831952.35148863 2333475.47595236 2334829.19340582 2301093.17635132 1170225.5546102 1012489.42333366 2530387.60722574 2676574.99688828 1205951.76521353 1387477.91233018 2513108.90818165 1756397.36374167 2729878.69661569 2072251.33865551 1785346.4255145 3218260.57966186 3111070.44438748 2489408.43511265 2283552.3081797 1092181.37182509 673867.931351587 1253644.74883336 3125604.6674435 1363112.649037 4176293.9705849 1446422.42833453 1604461.1536406 2439851.15181848 2018818.50951152 2163985.09255371 2481039.22336908 2197162.88084329 1210753.9717926 2973840.86491306 3338856.27084931 871139.852620692 1623642.38851116 1717944.35399512 1253136.91172066 4517733.25869292 1574202.53911539 1961073.79104214 3083785.53415803 28457.4239460073 2004448.6037642 3138284.35496417 1614352.72459753 2256162.41185216 2114119.1210878 2422743.34117463 1408982.34112791 1955664.50514848 923215.059848387 1321822.73585366 1349258.20014366 N-Methyl-L-threonine_1 1548.58836286105 1183.32657476022 1562.78765399884 1415.64514674389 1450.04656039595 3383.61568449622 3601.76040269701 4022.24189811485 899.435879138906 3115.36516909061 2199.69463754623 3586.63386065221 3151.13149448336 2397.09535923433 1748.18753465723 4360.82371401399 638.891017371729 3756.18993094026 1613.712116069 5734.8563109395 1225.98395316039 5899.8378088862 2218.03898892611 4588.91400819146 818.55037287839 5236.46987047584 4171.56252695435 2422.44910819485 1177.51164849523 5034.06358448681 3888.48442132046 2569.43004774161 1189.03230784106 15744.8636353007 10141.1997939651 5154.87523905838 10126.0164412863 1245.72356911262 1759.45586191811 1626.45273624664 2319.47493562942 1767.24427139976 3370.61172263595 3283.30703224096 3950.84841451626 14016.1741296962 5798.91243046258 6315.3540031985 1076.45106059542 6622.97896523267 11696.8106616282 10846.7707547096 7237.5147535763 868.76861298011 5147.83551286659 4595.25274237326 1883.8713591881 2926.46162380923 23706.4733407901 5215.98829800385 6491.59618473184 9119.00594585767 12104.0475746743 840.133535763368 716.47943557016 1014.00832346899 633.456043280076 2332.6645538626 1317.75892981456 1286.67020089995 2147.83891875417 2167.22752652331 4525.47460935744 4884.20611184893 4207.11216991005 2561.32738171939 1257.41396253404 2291.40331041694 1215.34617195542 595.225582958001 2161.64147401096 1548.03712127529 1621.43095123137 1032.27325299571 1669.80522656537 1934.26651730549 688.100308175164 284.167403278316 595.766208530836 1913.30054799929 4103.03373712237 2522.04893214759 1250.98950938559 3580.14218425814 1555.17229656208 514.480057695637 3717.06433106228 2984.02830400961 2709.02644349952 3842.14163809921 2159.93755316177 5647.12694779483 9508.88071354451 3761.75904866136 2851.80189043062 3170.11476679239 3492.62787877925 783.795769067392 4443.67952379836 6362.9833906247 20615.491591095 6674.14123850903 78915.2737383019 PC 38:4_4 51390.6983334714 80679.8561452986 21200.8247616927 74527.0182067302 52452.1833013269 65278.5002221791 42434.6264250283 32970.3208641375 25836.8624841472 87118.6990692679 38276.6768900917 69601.3885836113 146566.022679705 54244.0306551835 135158.247284847 245378.394737315 702358.216693533 253398.871345577 159089.398122198 100048.670165797 276988.811093679 136574.719271471 73130.4920160183 80652.272231679 81292.6524680089 120246.068266731 90192.9857984258 61596.9253586274 37140.5361730006 42282.598920373 101490.232736892 18316.9131090072 51889.235370341 33407.5401587548 30414.4442849859 27098.0951060567 50927.463581774 64942.5464867226 53277.0200126409 29190.7667481712 35120.5772035689 35043.1383028745 36177.8365343346 25777.8208384283 43581.5428244101 150204.58535375 38350.77010931 56587.072308422 118876.713110629 122026.39113496 74793.7193688826 129008.322324664 89847.6064237977 76079.6938958321 77021.6660309763 84337.1223906778 43695.8173270529 38020.0620993038 127332.718582109 103909.556433285 95841.7351203412 73987.4024292593 149793.956593698 20372.2151229264 13530.7394399087 2852.52438491173 13139.9384361957 8639.03955686634 19106.547969061 119274.093492006 40916.2849709891 16810.6891761098 65429.071289476 29777.8923281375 10911.5294102018 32719.8900269242 9432.88129944753 9144.62362791763 14485.0906918183 268.430271772221 3078.24834089443 3908.35792340235 1813.37394769603 20891.1936127885 346.85497657165 250.218381150411 4213.15681266506 169.144816064414 286.790846664135 1007.41954304014 337.750770935992 156.445798754788 334.130523983852 723.892151192559 6456.30103475668 120.599009507664 545.323581103764 410.357411181726 409.688468747525 745.204595454581 411.46437916008 1454.28380598064 993.405363173518 146.221392236812 590.537504494356 263.754818471086 292.050514136729 713.571979552559 254.316946183438 605.399963361517 548.412308540566 137.283287467652 190.045437322881 PC 16:0/16:0_3 168.868322844848 220.842545172538 122.330070347406 84.0135011460519 64.9860282999215 59.0190570551154 303.651146204787 126.897120767934 291.328115344837 1535.68937746003 66.9274904958209 143.434818899009 59.3359134212912 20.097713535991 4.46831705068158 132.025780257039 15543.6222441268 299.12915260148 20.7125105292625 37.4323712846642 395.675019269869 1330.9489190853 5777.1110873215 15758.5839083539 54.898882802367 881.215553864373 11445.0662826561 14696.5234560341 1129.23501761489 22801.1513046321 48912.7043292662 14512.478655628 15287.7646901145 69.911422542491 136.262618876554 140.057255246251 235.424196155063 286.561771303762 94.1515027636053 30.0041138639536 30.1301955671503 432.835621700854 146.852697642551 98.7985636888324 136.900107816966 128.782116883847 95.0542787319905 3.88063059686432 190.174717407266 128.092112573798 206.742642050224 150.244444351144 116.504110100847 204.414522409907 122.131669492488 27.7329050203916 100.49762521777 13.2222627446047 59.7142857085589 48.3795248072734 17.6551051364881 55.7584663374672 305.280089875049 28938.7990726981 14614.6042430602 7502.20494413707 10425.5394141823 10119.9260859027 1636.58266938959 9482.95993976784 697.957697427417 5770.57673083343 9029.72885664962 6587.26650465294 11067.8951351537 9641.27496116474 894.234906648084 12089.5736912449 5394.1978710931 8203.52006540855 31555.0764942305 1074.2541073668 5267.48869103272 32723.9177940353 7321.00704559554 54.6691551548576 15876.1983257104 7932.18560018835 12804.4981759845 31131.4542810967 39397.4455594598 11927.1879188001 5455.31510862583 3729.56052510088 10190.6769090816 1838.13936991636 11935.9961789737 5354.68812733471 667.941178012739 10430.3578263291 31647.7164547505 14025.7898728852 7994.62827415803 4938.30282382278 4382.96717040329 10092.5422187865 6857.14361898964 11687.8439482695 7724.78917419506 9713.33344390764 13739.4709752323 5400.52248465384 1253.97649051302 Kynurenic acid 3384.02341774516 2768.32030004413 5041.23695134608 3237.22566271171 2266.73916149045 5684.43205041492 4399.0498283869 5202.45984238661 2885.71431375527 2759.38066503591 1845.6860773407 1971.13962147182 6578.11634319929 4062.6680376634 1706.37213393939 2819.71529563194 3442.85733128056 5806.51455292556 3284.93621347916 2135.59777660258 2542.15630209743 3281.80594450193 2533.3576229626 4783.29761300462 2161.33288535718 4725.62009580823 1137.66755294579 1413.65699982212 2908.70289978508 2871.35930737849 1414.66405057346 3024.06772086995 975.156477564028 10071.5071284988 9491.82920759496 6253.92642748009 9165.39580094344 3926.73334083544 10253.0187445811 15993.6583692603 13768.252543629 6912.43832841001 6811.77550463774 13016.7358266378 5746.37917744531 8220.18806871586 3666.38535444857 3275.19405024545 2905.63111300345 4037.77688299345 5744.88448425549 5467.37342773391 8535.53948339441 3328.71776190448 7333.85721003449 3865.34153966986 6700.31854285824 6155.37944803096 7904.16085736283 10990.5489623792 4478.30357899908 12007.4279631281 7712.19084893253 1140.71405453971 3040.09181316972 2716.73237072735 2127.60735098166 816.128771850973 1265.02728237331 2204.86003831529 2216.74827405152 1825.2656621527 2888.19103303443 2067.76170862243 6339.13107796709 4324.23669093204 3166.04882823968 1871.98612722723 1411.11574660954 4735.12735395948 643.548596334635 2458.69769669219 602.892894250371 1718.0630036106 445.110307513587 2773.28648141953 2147.14915538104 4201.89667693494 4955.1303940338 1649.43337239127 3695.09490814417 3501.04676239272 3537.70278090313 3985.73299528352 2859.25404997732 3744.08557102418 3302.7676579245 3933.69383036315 3571.93476366259 5689.00960013748 1942.90500612561 2344.72935180821 5463.64133707805 3336.82890607338 2723.40776344154 3578.88727497177 5423.90577841081 2968.25319886602 3902.17024469671 4455.88596957829 4063.90024203946 2191.13385916799 5350.44476437037 Cytidine; CE10; UHDGCWIWMRVCDJ-XVFCMESISA-N 23203.6001355108 30278.762332535 230711.022901699 24585.9425256163 25727.8944018858 22404.5168582241 28879.0761882681 32360.5339427354 23806.0305445699 19729.0898808411 21809.0179172814 21276.8002470337 82293.3082724959 37435.1273742956 12881.407479231 30984.5775421358 9514.56518256803 20363.3538713136 21049.680256773 16194.7295568255 23066.8764785404 14010.6992063752 16461.9942700681 34046.4897787803 11382.2371996133 18550.2687422362 12368.4136472758 27551.5815703897 21100.5158385114 12886.4520207839 11816.4047256306 26049.5649292904 9929.19199100772 31448.9353667854 38053.3523610363 27039.5315309883 41592.9574681925 15527.7310006623 15208.4660746768 20411.4321296706 23760.3129161199 27874.7221296219 25884.7603297995 24272.1271458458 21716.283304716 16069.4292727078 18372.474995968 30737.0553721715 24489.3816418374 19749.7661318082 16710.9709978505 16610.4584803402 21477.0255852893 19480.2184015956 38233.3555738362 14177.8126022432 24380.5540730699 15361.4432567953 19983.738119421 15389.7771926943 8522.6691441139 19078.2629390566 10596.5862637703 6142.18229094777 13704.57124719 18380.4931267571 15302.7314686036 12129.2783567585 23628.2422625804 15587.2520988799 26005.2157190383 29100.1110707582 26383.4464686683 28001.8657242241 17969.8973848484 16082.3592573469 17740.0552644986 15352.4887106993 7967.87181372044 14421.9387072876 22516.3724194414 20942.2644902371 11062.6058875154 14768.2274627812 22712.62452589 21190.5070537945 14696.2956477551 24869.2320489545 12369.1906030041 13902.91219212 15624.5320631099 10952.8042741743 13387.6167036327 13127.7049055064 17732.5555632802 22100.2946916206 14890.225413998 13850.820281877 18293.3995220759 14276.1499308652 18381.8020883825 19773.4116843043 19857.5801439163 16335.9525423044 16041.4847439816 18742.533025497 15971.6885921538 24168.6960206991 5461.99730749177 14736.4685200773 9215.77749578814 17647.3590519342 20646.2845302844 PE P-38:6 3535.06377427526 704.515320273553 2782.35203682999 1343.39852529214 892.253635034124 1735.97667357894 2622.39999632951 1987.56665476506 1508.35036793402 5741.21558516585 1240.33922667083 643.604916671214 3316.46599083037 448.253233998363 1995.05393799679 2816.358894279 1302.81102107537 3307.16306684969 845.60176631125 526.869066856916 4213.42421696266 3467.77664146285 487.399684664554 4182.715673545 857.083444977881 3100.38279233638 878.607351516371 1790.88077942013 6360.16698621717 374.507608779974 5792.84868261387 202.778709975887 854.658690725083 11813.5819402639 5560.67088110254 7677.10033401155 4743.42202683528 5117.15406558603 5014.82635120049 2862.54127031345 4143.56506686656 10597.0974605144 4306.74701020007 2209.99258123721 3346.15894211811 3337.51542594047 5200.97851079833 1724.54580816633 6635.5892405949 3631.72822283912 2318.19946955126 3624.80860046772 5170.24041747778 2319.01151337139 3883.56589046368 3492.09953777458 6096.98865190499 765.222437276609 4314.991049883 3563.89467814761 1108.45128292605 236.34495780814 5135.01620802798 456.953870241548 334.348871476317 300.577443406828 255.033581899806 310.706598037226 2372.0813394923 484.596521908641 10111.20255432 483.102875109585 2650.32452931442 1241.46944421143 603.570717683208 363.368231025691 233.506267584863 351.603312803229 259.698843204111 3251.52816317886 1042.01430341989 1595.31331914067 351.472891513981 272.747019628967 337.199011523886 8170.65931575617 557.932822237138 255.671634882285 432.391160335601 535.181532638153 547.135103996336 292.727076188758 9294.29346976824 2104.14032935437 5853.1065406724 5313.33240875974 798.320942278735 6204.21332714905 888.620657433896 1846.4599049723 287.632061560896 222.446226013717 1385.96142812447 429.188023627607 363.652200199045 324.493104787906 1394.85979968344 302.33679298001 415.813440454667 3046.8985795406 348.75051545968 676.300792447097 1797.61891716895 PC 40:6_2 4570891.35550854 7176956.79391402 4954416.94893351 6430775.29827168 7325409.78900287 5436570.73411773 6719857.87330807 5206022.25302955 5428901.19102002 13141035.1070535 5410401.97893185 6769678.97245262 7426482.0817803 3961636.26507622 4907802.37138752 8822377.74612943 7784592.41874859 6355799.31169179 4689675.85241267 4401339.26869909 9220262.38973855 5501661.57984027 10170535.4713577 6241684.37153881 6217401.57140436 7224296.25395318 7267861.37389712 7591143.96811678 3212209.80667399 5376421.73280093 9944740.48176541 4533823.21066849 4978517.18510559 5262057.9628863 4739451.37971586 4760040.14528093 7148475.73633857 5899651.12073057 6315533.16808251 3208634.67189985 3522550.88105998 4378329.78564682 5653711.8224699 3097280.3538978 5559601.148763 6563122.30605771 7480816.23577618 3816975.54776761 5875536.23600409 6826609.43310914 2736015.26759098 5311748.40523386 4889671.33987306 5054612.01633789 5540945.70841937 5120262.18828238 2325601.17794 2932055.44638635 5476897.4681719 4700572.2049196 5733958.56051229 3170878.65374053 5842770.30376173 9364879.20737328 10813667.2843191 5997062.09338997 9453168.4531346 5225320.82521764 5400484.99074463 13676229.9956932 296585.024125559 7723257.54152624 11907933.9715885 9987403.94174549 4326893.83884442 5652175.39948947 3710400.86317147 5751777.57601643 5470886.74236432 899650.703072327 8807331.94854914 5974939.30650755 4469937.43354204 6774859.13518211 4278178.2694824 398034.216444693 4895972.41660718 4041001.51515474 3528052.50896504 4821037.06791299 2615007.57305154 4008392.24349634 2102150.16268024 2319096.21414919 3491774.95222228 1180481.44923169 2955846.87162149 3238053.31324821 2286601.05700458 2030522.92885793 5104054.88512364 5305929.55649058 5196858.87585967 1280841.13934375 1257423.72823665 2162016.83410604 1266670.94445031 2896069.41204577 1544126.52206719 3249986.18260745 2712494.67459297 3149257.18679599 841843.103418584 PC 36:2_2 534462.058765029 763034.654625333 479338.939615835 677105.08998788 674564.470264761 590766.649410329 635174.280305139 487360.101654857 510178.708858774 978712.174596261 514360.743154571 591895.172137538 804681.700835391 545678.282368408 531534.109375756 605334.02552462 1108188.871902 627661.785859423 474695.706943931 461045.770814734 885132.708756457 712156.800196533 697337.556741198 674153.601615444 538267.56398214 767257.867855105 630655.01304419 657529.408206792 423275.877781231 602486.424575472 822662.516421569 526657.569916906 505479.954600406 399901.584647015 350483.999320476 343241.981386293 496673.943518165 552835.894209669 458028.426138909 380028.173492188 359256.832287619 337514.185074889 330751.035564162 394444.843633226 455682.763593865 464750.698676739 445884.548785325 371357.803277453 486098.17794745 441396.512952224 328950.674942843 427269.204733979 456710.712488669 342075.713857255 317042.080855176 371100.997942627 235741.489931954 254474.396765491 489325.400480647 482044.698295151 460739.560212848 442767.96024538 453289.677070923 799932.65871797 868994.491736256 662864.264138744 796762.33178258 634856.840611179 589113.32756243 828618.219853659 46557.5083033915 565333.519063392 881201.152977566 608086.802327531 600411.656708403 705789.917525685 380489.413998298 514593.75944545 549957.871751483 52237.298177554 702930.725662908 411866.818408286 413289.711116916 694521.848095025 299789.827183779 32968.2337794046 414447.353015825 260156.643295019 214418.762891836 279962.018341934 187768.757488996 178647.709757941 95820.3677948548 139675.295021127 231029.79055828 115911.756499429 235522.07014545 166886.004722286 183476.052334074 139776.495320763 266696.127984244 360965.122901568 250676.267306135 37410.7419503018 80701.6644258909 81791.697105628 70839.1246521661 149171.04140517 101095.144152499 263903.852063945 237025.164048085 104557.445242319 17641.3148465823 PC P-42:5 227137.608413837 330224.657305041 360652.380771801 296113.021813176 253517.274983488 134217.161737175 212844.028330979 148695.788353048 266669.098046639 105363.550136492 217113.79458393 293019.434363697 136876.753344418 259495.300753345 294704.490233159 171647.186122066 214352.80303661 202443.77255356 155022.485430813 219406.272742954 431215.961934906 188281.54408961 207404.156936863 94745.1225258637 335678.491874344 408924.03914414 370603.287613156 202222.117986783 267045.2512526 116154.09584457 207589.225386248 179289.830447 271171.73591624 170182.019630361 139278.167232613 125037.05751418 105744.726982735 138090.280158843 167178.371987537 150837.410844988 153302.615545466 173525.477277612 104972.165994095 189907.319104845 233539.661351705 126412.915571127 137503.857923254 163260.546678055 160224.205750386 216887.031150185 202360.790489436 137212.456621846 200897.330315463 111449.480152777 100684.373908439 271746.877066113 168944.339360403 106849.263169997 250099.502405093 186742.62049021 176841.037904036 179600.042660865 181004.878518588 193806.472159598 196961.266242174 371654.052790665 198812.940130771 250691.745294389 343531.098665838 270814.510327314 6672.7329045268 177274.33260467 210812.703949037 231661.952141931 271334.023822329 162512.449646601 258770.617440076 201472.506789084 290901.130775111 7316.01912168859 169230.341968359 57156.6024786366 151969.273603908 117709.209192539 61716.1005964584 532.626854629948 180572.153734298 73284.0285278349 45672.9050620309 77082.2677534167 31943.7107415918 19768.080755376 5485.8645334174 3151.43365872301 18194.8003364151 24102.9956991656 12702.4384075707 9685.78081835803 96073.4614064567 44063.9733986604 32815.3482359896 54983.6125920156 48736.1310399303 4956.44544252314 6418.18165426367 366.610933210994 1057.59943889457 3623.29187612258 2330.08905658916 18128.207809282 12992.5385922953 35212.8935410442 507.578931812462 PE P-40:6 60702.8350943413 70600.7616741448 35043.8980320732 48085.6984266649 29189.9388823066 46165.1287016171 84244.5769880775 65160.5740387668 38471.4092115923 126320.86122537 32993.7812346915 40261.0600246394 87614.8241798601 16087.4705644021 31451.9387539897 66737.4879071676 63431.5512852513 57468.6675543491 19604.5562701991 30083.038094979 130005.902911684 85628.689779075 37486.8568252303 136004.098178016 40094.9191170647 154628.923422878 42863.8292207225 52537.4173760142 75083.2569374258 41308.6860573335 140493.480137661 26933.1883581135 39723.2400783054 122877.018211894 103185.911707514 164705.481962387 160769.310250506 162082.77821569 107041.994374377 66527.7662384091 72053.286086661 272390.207070587 166869.564741099 53485.3491434561 120918.585998612 93553.110673025 85675.7837792137 31868.8514028706 121026.155161438 110784.663337925 107645.358398136 107297.721805676 79887.3280756094 91001.4837785421 92384.6533795354 49608.7993858992 113783.687472031 18671.0250208834 73457.5604037841 61033.2572188134 53974.1309039498 21973.0983407259 136197.509798705 35808.0548193019 17889.5317395629 11743.4223784206 25278.7289500558 22831.4192987591 18894.1732541295 38575.2538513659 122110.016711082 21181.4312188713 52060.9472105375 33676.6217037647 30148.9996993834 28173.5350608839 4077.07821040605 16093.0150341845 10758.4554740831 47640.4570718076 25372.8390252782 14796.0693290123 10431.8557661202 31287.3076303933 9519.6078568357 20121.9867037589 20516.0269507763 12579.6420914518 27145.0787744215 39754.3740085242 21571.0112651863 24060.4510093296 57021.5097889269 22511.5871716577 44687.7329854954 49822.0093281458 20181.4021872803 53780.3104789 23438.7900031032 27046.4327912654 49495.325644025 21713.3410785206 32788.3026802805 25625.3870307236 14988.5424877467 12375.768551239 32791.3611900702 26222.3968310253 9073.67834796855 37476.4938768499 18800.5656287484 22496.3247582425 27134.5096684674 PC 36:2_3 2206454.33029042 3069225.77952438 3354545.91172866 3667777.6459103 2478383.89104018 1833713.92726792 3524292.77598565 2445247.66214211 3571135.8814872 2958487.55915592 3199422.80644756 2785586.54830546 1686440.30535846 1707136.79517851 1918908.47267746 2436181.21541661 2419287.06871816 2734150.10107701 1600426.27417065 3062998.21201353 4224114.02593112 2438661.0488736 2416209.78088526 1767201.23689042 2015587.39248669 4494250.27951834 2895973.55529715 3075445.72229357 2677673.38481006 2465055.22948756 2583609.67430887 1917897.58374882 2401202.29707719 2690812.91538555 2186451.1488958 2202716.79613032 1936853.13542894 3290133.67555256 2217445.19192234 2061491.59099311 1761293.31087889 3211043.50106632 1734511.9863349 2307496.57502958 3466608.85529369 1905071.52987368 2099297.26016204 1943525.33826922 3399646.76397574 2075709.05580448 2180710.17040053 2162939.65174073 3085586.3950308 2732196.89251306 1629889.34803299 1899344.70961789 1362520.13323194 1130755.5364667 2719462.56563883 2198632.98061611 2491860.31221506 1928639.3444936 3122634.58160698 6084977.58091499 2355302.26322297 3433500.27533838 3201840.20405 2130782.7754374 3394362.22650483 3735013.73131499 652482.236081574 1912034.47645262 2884034.54746215 3182242.79854418 2696949.41635789 2833807.65784504 1288477.36363004 2270605.36641159 2592028.56287446 3641479.72482111 2462320.53096785 3164909.56027446 3270449.7408535 3457261.5886022 2595638.89373243 925504.608072436 3312327.68776936 3289090.33620568 1891781.60662682 2440323.01983365 2278137.22909637 2859504.69371471 2752338.05780641 1865407.26050779 1858515.3348098 2280177.86505278 1191650.64792732 4151331.95670919 2919908.93116047 2914079.16868905 3263342.02794298 2072320.46249398 3853849.7819181 2202014.31639227 1342067.66678984 1799768.8265929 1909868.21743209 1475928.28964185 1932443.85034073 3827337.90952998 1973643.92687745 2170261.35886624 2290011.78623139 PE 16:0/18:2_2 20.6447071311383 3.55224683549449 559.002233645564 3.24064601607554 3.75405113176801 11.8489231500695 1.28932484606945 2.3874992721373 7.18777798830589 23.5265472501531 24.5806557665224 1.21465259543225 0.0617661725826944 1.8116973448817 4.82831580423048 570.253439941265 88.0613039340775 364.235394483006 3.79475027527762 1.0489034735666 10.7416575047263 3627.75361985939 7.54515766165863 0.374233424291675 6.7823081192334 10.4120025756939 268.735581152581 0.327672805734101 27.2587999615774 0.0348371706402843 86.4960261899668 1.8237366225255 8.54255622275786 0.0355092025909594 0.0721869535286683 0.00792761651031408 3970.63457990076 200.677283132371 0.0958198088576914 1564.64929155278 0.0117470215329586 0.066669137283722 478.680586190763 0.0235301913851148 5.69279122090317 1446.22665602364 0.0745296885502913 0.00543111499013496 2.28548633538663 1.38741161305686 0.100997178509685 1623.14349927864 1461.0784920134 6002.15287365661 7586.17120124159 1929.34495978467 0.0447111912611973 30.5279668869837 485.358742314456 0.0064806908373088 0.0319584519114856 0.0370635315697244 56.6238958227531 0.0367667880730614 0.155169598642225 4.82936376684815 0.00384880351348912 238.489173419205 0.312097254316764 1.02289102927488 31761.4004319492 3.81461787990782 1.92500730727232 0.00844282346944635 0.00950812619370601 0.00406596379727307 0.0420015448189012 0.165008316684959 6.19720972642251 0.0469512359876088 14.1148472406242 10.3026135234762 13.1329687663018 0.0493538529353705 0.0205370881909921 0.0192229612886519 7.10427410896585 0.0283962017800963 16.149320251646 19.30521632295 46.4811426461611 0.0340195808855946 164.67510877356 390.610176903481 2211.70000845448 5.82356532404487 87.5945168426377 357.133942240023 0.00228811739828294 231.56412750115 740.756365541662 0.334884396602901 0.0697983781466379 535.261834595176 70.0181431280216 0.018523002099123 1227.41246030027 217.738183287504 0.377613504742704 102.052216927893 6.37084826436878 0.0272940902646113 2.84915859952042 PE P-38:4 231947.540629319 294203.090621894 256077.075380542 239882.080933082 155320.281692537 113549.859587532 359761.315680006 263641.870061234 278529.425864866 265880.070667082 183627.793598655 188109.675147823 198626.550071361 99416.2410094981 110052.621236439 202307.192957474 135950.521729099 239346.744963637 92211.4606131951 225857.065422023 342799.964427994 193532.745147129 200065.581956732 241768.160904398 188215.400548642 394256.375144417 221590.442009611 257798.858373699 336666.79949821 173839.900699401 210688.045426848 118770.356321049 209502.714540446 408495.647921165 309541.757284285 404753.385252017 283352.933834534 511134.424373044 285106.690421027 303924.962079778 202697.482469744 746332.843441481 338691.050706317 307886.117323127 432258.972861298 224517.548847051 307046.560751667 163643.409015347 433096.510984396 334792.135699466 365472.653190271 208437.906191724 485103.167532335 399242.975309209 193942.441519531 136631.638292666 249021.771870759 69814.6912348596 214070.434664931 221828.092414193 286432.953675073 158135.437638195 377815.722733534 231288.234385488 112546.809594079 142756.028596535 149807.251457806 68070.2762328454 145525.506029438 129816.513331977 294372.765635574 98426.228798056 102814.404906997 122810.466970977 119195.601673461 122939.338743795 13167.2594319197 83181.2389612072 55656.0165287009 329880.320642474 42953.3549855525 173984.881464887 135182.363022283 112443.166113411 45543.157079492 98934.5598460509 153901.54256242 96784.9577129558 92015.6787982403 124887.175182679 88326.6093453745 181607.338772326 245013.414094501 62777.7629803331 83143.9603940469 271630.995451164 54294.5024070057 262601.188084548 181149.462362839 169211.295096335 196178.389985217 35736.1896150759 242114.242727436 173996.498038145 85729.9987628796 115257.849436597 228263.310439663 124260.63484473 152563.071141413 149911.559786071 106792.343223333 89515.6986372887 230180.554862384 PE P-36:4 43958.2107547247 43352.9779795354 56038.9912308166 86029.0770267391 21338.465640191 22742.3006482744 104737.742736368 74935.8178650178 72036.7070106174 86986.6682056342 37391.8008718996 34213.2591418573 72551.5030396601 6829.05276196501 31676.5653827467 22479.3108654158 22230.5367093967 65852.6073531876 15032.5336276857 85944.1817309119 58544.1371640801 36399.5611588809 31092.7354425147 80783.9182973583 62942.4442171893 88168.566629478 37439.9647947275 67558.3058585242 107423.812064423 51193.9326599898 39848.8849483123 9562.62939612494 51925.2336532332 132228.522151202 102355.421511757 132531.925927212 46532.269989063 198448.26549211 155906.775490906 80959.4440883388 57802.7980405236 194265.1453367 104011.904074903 110077.757504123 142436.265610232 27022.4545600305 97550.4131181659 41141.927438555 161716.033415751 113364.266155646 86002.3517264134 61723.0036267353 180468.962945247 107645.171855147 23813.6526927669 35746.6930949806 81151.4100068036 11226.5344418481 47220.1879246011 66128.8725670206 52223.4254296689 36536.0571138979 110653.721803309 62604.4785309404 11400.0848097511 20310.5512677158 19313.6903256811 966.881540234348 67993.449297014 18096.6508494148 97530.8761933801 25466.1010768882 43059.0373834521 28514.9466136061 15241.1470285468 16882.02413519 2272.9648346674 11721.4721184572 7747.1063317408 152047.594699704 8700.26069040531 59765.7013601906 35456.7926467505 18661.7544550175 1664.0210955903 53231.7338065784 21036.2511488954 10911.7375592596 21062.8145524284 23995.5917373518 22801.7355052947 64792.6335646188 111069.776231865 30409.6310257129 16185.9919676078 95997.2812846636 14513.3732933442 111045.622271482 61408.1340282639 48178.0533829606 41780.2998161209 6563.65917844382 89084.4109034999 59310.3595287089 30262.7842445601 34751.1989738385 105725.559807469 26713.307524963 41479.0395626102 65223.0745188376 37663.0896776568 39591.9171116883 102732.237575349 PC 34:2_3 272.88908589449 3399.68384199235 491.993351299253 0.798188386496513 26.1040118109292 2031.26817383949 3095.18399109937 3248.36413981319 592.390756604757 4.864990911681 4.87703801015 798.51672065063 702.768452446822 0.0272531762012209 15.4337361335936 0.761020164142789 46.2389608621639 102.078682521778 54.2994610353926 6.57659874122726 4056.11530127373 30.0289467347156 45.8959747864582 56.3588736259821 0.144698995209561 2215.30662808298 15.7801709403652 269.37383046465 370.892993081334 288.336190433553 996.42543289465 447.413820262666 316.417541755918 8911.19856191761 2219.81061290564 2996.92832741842 1293.44812765599 6149.76634189313 977.42752574934 2434.65030305254 389.109876764704 13240.0085075644 8939.7578517997 2075.85341470537 2.64001543951745 440.171327360492 285.158950800679 548.029281824874 751.538278626041 1826.40896323405 9746.84370539267 1896.26680334423 2094.12577885926 1601.15679606538 101.118498379346 2864.57985240934 3118.61138828815 30.0966111692184 5393.176488926 1136.70858086416 1737.33196032302 136.091370891083 7287.36784272476 7.8771744369782 19.3678197681436 176.289117137624 20.9998141771234 669.930030652592 110.164280509486 1474.33730250678 72.6115464354175 93.2639018742534 161.309000160035 446.524391102046 32.0014041611368 195.368740603323 12.9050979085876 285.153639491085 36.3810013478249 3.28402907840733 80.0276793114526 57.2515658331381 46.6255435454818 19.625021358501 10.7224374250076 7.55771202503105 198.440428178096 60.1638056723093 862.498418349745 20.974295544757 18.6814333320962 2.99987169755394 57.1202725889454 4.85997531585079 142.143399138773 4.68193550792009 133.075840507442 15.8554018654102 81.5714605137294 13.0115656698792 135.943615551231 121.632559134363 293.508138112687 253.592709836403 336.465288267628 19.2945381843279 456.246702800172 156.10517513372 14.5284958804957 243.723714800606 207.462176094426 385.650265144981 119.694485541867 PE 36:2_2 766602.87261286 399202.468171429 671464.698814157 459420.890274836 732221.041424513 530391.271921549 409334.764204534 324527.116185257 786474.366362484 232834.033834036 533377.708496166 688617.431890935 193762.546803226 490963.28417601 397638.157065188 1022542.96301266 399049.834241043 453958.505765106 554788.728631085 503076.80872797 573702.74017404 693813.146736927 432504.918150964 260854.298233427 424240.217787264 523551.572681153 526969.514225836 553860.98681642 171194.711606708 521540.346885721 261256.714571019 734369.031565543 522527.688306224 586215.603335422 486504.38545521 533926.768177092 725737.990563942 384941.595167198 407629.68717339 533624.66392436 367285.30753411 495124.36057345 275890.225267095 444828.287242068 685995.387684152 907186.184841882 444668.268607963 555606.119827685 305345.116682908 559309.088754306 354785.10224117 687924.292912169 589488.326083086 882821.739553069 782147.3250067 484538.329852065 149448.598913102 496386.878141523 885210.383707608 448492.232975371 563328.316028647 336888.163433826 304055.237927786 447984.306486823 531016.417073799 750851.470854757 545482.941676652 983349.717490482 101349.737995067 401574.626365499 626495.893191553 367174.165122111 256819.989598573 334131.951291335 664355.272543204 297583.530774483 189063.926410503 598082.21429759 572867.65793594 205925.443318251 203850.345663387 664810.514327565 386808.53820986 382841.667578777 828471.017954944 109095.06245854 544095.751441994 890900.044242033 549518.010971403 511168.864412854 498922.985971973 424389.322831798 343381.565092064 501087.031563039 758976.887988686 154065.733282907 224522.975684677 497291.436663839 199536.616936761 550134.884330447 994985.556818837 797021.307038859 629201.869230059 451595.61944298 345331.955532977 562377.683116736 649936.74884104 441093.678903036 480643.767156891 411804.915926647 638540.847660325 332914.587451753 267960.723667569 PC 14:0/16:0_2 142754.293021331 560351.375149014 275665.95107912 181886.532870544 208406.512834305 464603.976028719 236934.011206947 176478.898563685 302786.376217092 293605.81599372 215959.651287831 241547.289089773 83593.0814643284 237372.908684067 215690.878522607 695738.483911289 616960.150296327 270924.005277392 167547.397517404 230048.863981221 493985.847810359 664949.660374012 324650.067751566 160235.049161958 167884.998214049 398081.746988944 271506.568391701 411260.440475768 35789.9873687087 716251.04705008 243264.032408477 366144.134622565 207760.082233926 302153.021536039 308787.210540949 398638.217712325 425666.045850351 407901.281134933 222890.674093345 112180.278749426 77958.6764288849 247142.385079489 193156.624034271 116261.842747142 384954.564265134 732870.592727702 518103.366902131 259590.720927529 297111.898037934 614304.897695804 123858.735750839 701847.417777968 318409.030218703 369358.015998535 634466.054506084 166592.367965057 41944.7769130032 180258.138510741 396834.608536115 437608.29814693 275834.247748992 95719.9086997601 569372.435528384 756055.487151426 476027.993060419 230471.111740749 469476.676965981 617886.390513908 59387.6674170053 479993.84608323 27975.8040435256 260809.450787453 292967.897063125 299525.249687148 291664.19022883 268906.899107816 66465.3618853555 271312.950497853 258244.522542085 238047.065882726 225555.495739082 223776.532858998 168649.269895281 442607.915171261 241299.180573198 76874.2896897572 729787.159520532 449404.071511752 373798.476427043 301672.006639978 530207.292298505 221740.790608772 230750.229775449 231892.695292513 237620.272684625 54618.5034590186 212075.199964002 236164.160244671 54597.3303171854 379577.544143746 635761.356991213 229426.14151356 235276.387830486 221025.096268028 223546.243117438 256813.651028081 343405.341722973 734483.673423112 384139.059272766 800086.457864306 524471.076101558 216267.448332979 146307.051562773 PC P-34:2 93433.5642952868 152383.617987716 71905.901533264 162178.672872585 76898.2256607376 100856.909790413 138275.199358761 91517.3764396467 103624.255560827 88777.6850104864 132486.839828139 129995.400975793 40633.2422018283 80741.7069459593 81688.9695969421 105277.984835075 90440.4538802656 101160.545806157 59856.5544583634 117065.531930932 183203.570958998 122253.588415411 63896.575876749 55075.1529769782 97358.0828539882 240362.77545848 130476.659567312 115204.216470783 103597.189308721 134353.815177733 97517.1645448374 96147.8499923022 107608.208966952 165903.504796317 106432.736276848 148530.365440413 101761.236520102 186725.212952435 103465.069959998 98048.3344249195 77875.6133332551 166056.423262821 87422.2470619043 93597.772027515 157728.975845099 123839.426024804 208952.332570556 133879.454281557 194236.799629321 104624.644273552 91201.1825544993 149940.380379825 181370.546402951 199616.02508461 104355.796091924 120514.748935431 67106.6731066565 57875.486245189 211927.969089391 157858.492654737 118061.150151457 73331.0715805099 206166.58883475 142786.839367065 63268.5774764562 47176.4840322983 45576.0603082081 78981.7593189874 51285.5973267498 85312.0714232877 107855.742254703 33141.3455575175 65560.0093520952 75632.1571298792 63890.8305112214 66066.2968810483 35425.6497861004 51602.1295533883 67200.4390042762 167829.011863113 50529.4616530236 120959.195456677 77720.5141100216 87380.2849272059 89268.8834901394 67177.155181323 100593.75024794 47048.362360648 52217.0333283456 46478.8394347263 82834.7380381789 60705.515382643 60560.2806721563 72486.4897273771 55787.4799794469 54856.8539723263 41579.9322418781 81321.8580492144 60606.0049441641 72292.5435082121 71116.3109128367 57892.1670335614 71368.1739920245 118740.29779092 58092.3178978299 100613.207696577 89190.0707905072 56138.4606709054 88206.6878646809 80851.8763785063 107280.397857798 55185.9193600548 103406.658331691 PC 35:2_1 304862.922807956 269161.890674425 247789.80184505 240508.645293406 292646.411417029 209162.942080519 240418.932720673 184888.308190997 254061.656901245 173592.750063006 282702.59413085 288624.076874716 123810.606025661 208073.408661291 168085.300260695 330057.83498925 202240.242412029 216505.542657022 208171.981066258 210678.616014598 306584.338660263 254663.803960207 189305.455711934 135487.452417942 202110.806285433 388299.632622485 258875.611248012 233647.515647027 187320.966281153 167352.45453916 164049.224439276 232617.98577481 188373.762711388 408100.063574129 264908.553371216 275479.739593763 283188.094824819 283773.438823115 257016.15428584 360317.460345733 191394.139701696 278737.278963774 292536.992133192 234594.60129327 329911.20974333 357815.860723427 293103.863223937 308460.226086331 306045.398922604 256129.14636218 180669.569847456 261060.782684014 315882.833294778 413994.794937317 365263.005801461 292713.197382017 181895.48241244 224643.487812814 515588.776304758 280328.474174801 365096.771696051 184168.392051202 228886.23673123 211188.39303798 321873.948516086 182217.032252348 160045.458267183 256626.684153086 99662.2158893557 206218.727015168 314483.324477485 101318.227274265 139684.872084181 166655.181358324 154613.13310991 129245.992685612 84992.821844052 152391.985085406 180903.55047855 183807.895679821 99004.532881347 206974.825179328 144337.983611827 172472.994108801 246511.651520669 117482.631377296 211393.564253506 181083.761914494 148357.5244401 133146.529880675 134764.798818453 160751.651829776 139219.651131965 189437.387283054 236892.410585342 102391.556361421 79982.9429111721 207670.186059935 176372.664214121 158801.322658848 227931.783326708 182045.164699813 179765.369301546 223198.520722865 127832.384971819 245505.43255668 156515.593901574 143933.591584689 177328.519729711 125751.004959129 181683.193352993 102262.250919661 190835.320845083 PC 33:1_2 35995.713489142 38459.4582184172 52222.7216343146 13797.8716239493 46087.9456552217 34364.8904355394 27483.420914519 21543.0887287514 47822.2226129717 20970.7630458195 36071.5458861773 31692.4621784514 10076.3237247245 23540.5849431687 20168.5791725018 91055.0068249349 31658.6860262914 30939.1678338468 21197.7895271089 20938.9150423208 36005.481242459 47120.5213625299 49353.9923151505 17483.7747731808 21487.5164268394 56948.3670135191 27426.5980684287 37649.1959394037 7985.52998305487 35980.8277715831 13495.0158569284 38771.7633457521 20039.199997492 78791.0824278337 42558.1578861237 63588.3263849179 55004.5800365056 45292.403971116 29996.1534138415 23850.1234288753 9787.91424180155 29418.6234588656 59477.0393126574 9564.76588264817 52663.4183001315 92603.9350117409 37928.2351973752 32643.3949650999 32872.3595318822 47417.1619783262 15930.0825476066 48078.0190764588 43583.0274979009 72046.2524762952 107889.504670466 29404.5235541389 6371.22703821678 30399.1877794423 70034.7451449864 33997.7619450848 68281.98864002 11615.3111055803 62844.7420613203 37835.4925301953 40978.5759214163 31457.2546426435 36902.1375066366 23222.5423020567 1833.93519452176 32196.8551142199 91193.642782364 12472.8411021777 10888.3385108789 8336.43913540406 16141.0308352375 12279.6699382106 2550.16763852413 12909.3120584664 20270.7051297875 10432.3123302187 2942.27609098398 19114.8883630516 6796.88420995742 29859.9888396086 19760.8592118002 4813.60716601673 39506.4274002079 41819.394405007 34324.1506170733 20441.3023926264 21888.9150462589 24647.3694078267 15234.2067885273 15282.9804446548 32623.4273454439 4240.88100201549 4368.05984369908 22422.4146707356 4120.76208994788 22014.0972036247 36415.7917703951 13092.8893115899 19563.9055421682 24669.9139743218 15525.9479914642 28761.7601835432 10442.6678683565 61846.5336654526 28704.5198444107 32591.2661207432 30628.644126078 8072.85251840327 12675.9368129399 PC 32:1_1 81399.4667959518 226675.417187309 231124.891252609 80394.9021145873 105968.681687402 199592.602965324 152799.599744603 113905.49138656 247010.509975324 112689.050619067 164201.921484744 120103.633658371 61081.1051436577 104179.03687745 86418.8292416722 395132.029199083 375584.29829247 141991.957807792 97171.1783913519 109202.636769914 224649.773836534 243878.601489041 286249.3863354 127380.141353355 82344.3770909357 117466.207465199 122983.840683088 163858.65028175 41848.7943316074 254691.601942094 102959.351769079 126629.857425497 71656.7547855112 359931.774430718 183360.03446577 174350.429825094 288354.774040422 345965.390874729 169482.400719435 113357.580256065 53674.7739033134 126003.351447958 312958.080286114 68444.7729071567 215016.451438214 356514.566651766 218110.941797725 138295.24769802 211060.089364358 202880.112069519 71549.3496240138 269469.387246697 206695.97318095 305346.180574783 508405.019918409 134260.917633348 51021.5172239863 198942.832965938 177020.050176817 229349.231556783 193634.408382961 59289.7142224511 325420.799316081 326223.759670928 220517.366956649 165094.792260883 246188.631975625 140346.775281562 42766.9641339459 198221.481199465 694822.941961931 70771.0646599688 94003.2211791628 92574.5457398146 82885.345358433 92916.2637643133 32432.9350263987 56589.3693083949 81876.7337794158 134701.832711892 54661.7962264431 114353.58876739 67478.437422758 225036.447065074 103658.708288235 83899.8265019463 271740.508329179 189332.157254613 98568.1724087398 93969.521479564 161047.579940556 110926.008973353 75574.4279229777 61681.2969060279 88279.0015406175 27825.3868202658 54297.7435941904 84118.0816235428 47207.6913232647 118504.472913737 159091.204759978 64472.4987988984 80913.9834555855 116169.333647139 85168.2257710413 147791.819294841 88458.5080289684 255958.238575905 177874.208283762 268104.207189283 130548.780242868 45354.2994611096 83141.4600539623 PC 36:4_2 1062.7368612303 5328.89943085333 2161.79941336849 4998.54191064763 1507.29606500689 7457.08977933569 11155.7749222767 9529.44040470815 2926.80071364194 30357.034694756 3423.46546512925 4856.77270060946 9887.07345775553 805.697741967627 2917.99332985049 3551.26539787751 7881.785362305 10195.7454385256 2193.48246397975 2760.8966929744 14461.9464370048 6914.29541529677 2788.91448720044 12374.1764708957 4354.78277964174 28655.0033294101 6373.26098276054 10515.9285068892 15927.401690147 9687.58776600111 19531.283946417 2059.53378855321 6227.24848650227 9947.50132218464 7736.9421104922 23729.9638881093 3287.5927440544 10268.2846607644 9130.48963479392 1014.99344358555 3594.4208825948 16998.8298507758 13592.2939361495 1051.41431839851 10327.08622663 2264.80551061782 5973.33067738939 1272.82838395821 11870.4904357195 8676.27110639213 7456.38895168425 6235.62725758443 9868.25404279408 4410.94393594074 2977.7890871402 3277.59456888147 9918.7954752518 757.023343069647 8057.56696926922 5249.32733430999 1546.79243725501 873.494179182937 24223.9922583959 6718.61759954364 1747.50452717178 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246618.882390361 237784.020129591 153131.173463376 146593.222240719 190188.96658345 204065.773085267 200063.450565549 260721.589420888 145416.147011083 275460.953670052 345192.980174687 215221.332424082 218516.094124132 169866.776343952 193958.270633976 379809.841175257 220474.31222184 256307.540041542 251578.003353495 207508.070211201 227580.42174822 162777.281242107 200504.957553013 297368.832339487 231903.82554297 259766.281030553 205018.039184948 350293.81128334 246101.230355577 239122.652097849 207345.747165303 346852.880211083 199300.660422867 255178.470881463 349486.696944875 199682.433873848 259105.88760267 222416.574235043 372715.307286129 236463.584502989 258731.389044875 253125.393570015 356925.546306491 321298.880128298 194989.403532047 222339.691345725 164556.696733648 134284.638650447 326081.248108523 274307.772750876 270425.784741322 220557.868112737 330638.010948584 306547.542705238 157843.606730536 211988.578222377 203796.338753207 137279.465379826 225885.331721989 232479.221577304 164241.489706219 127026.596382388 190975.939774459 203461.503233321 170693.879853349 187624.521587948 86178.6051310668 141477.470410447 166978.633293746 370451.045854756 181040.605957849 213165.789436303 207543.102854692 224855.939789302 177369.027480458 175164.121633173 232693.467818862 211986.431579126 155807.761982109 208187.629784007 216981.242974603 292382.212410229 244900.762508204 162627.316735009 181869.597592195 196053.715195704 124797.389775368 352641.971480709 252993.785297308 228933.462491074 251217.671704829 153737.94987701 288488.823381217 210864.319756966 142258.87761935 189970.663056161 184243.876809914 147955.254141011 186657.047166106 282185.774897556 166858.361122131 182159.816137249 267164.929888765 CAR 18:1_1 98079.7977983381 186997.620266419 185556.788523654 106511.103553757 274619.852320195 214603.470513885 174599.241943564 167724.332533002 140643.295341172 99250.1307942731 231635.356406873 139618.332677972 127189.734769441 101595.540436519 100221.911885246 145274.635912398 145002.623889872 151209.390553456 176361.493835215 217022.683367648 178012.295608532 100506.389693838 157659.340605526 107201.863522566 83006.8612386943 159452.582098494 113710.934458424 146824.222537147 224592.639863646 288965.882716822 95485.2383939095 133497.352812062 139499.108548025 152553.261320975 157028.393323157 113585.070085 179526.430603444 128485.737085535 174266.379041213 125901.18992831 166134.253998722 184544.184505375 146839.293752064 169168.510393643 186160.023972605 142373.113262313 109292.45753946 201721.89573729 145109.904309235 129902.35339636 91946.3772598053 176634.285583307 214374.235120338 185867.668341612 139474.33993953 114427.596258353 152781.289152002 148864.221556895 260330.738223266 191184.447675047 189421.27953122 172902.034438284 149425.886682736 99910.6677632837 105589.886979856 174842.837838076 100301.937017431 69064.1196883409 241129.119769843 141266.094802735 48887.0552957604 135009.146844916 127103.506082043 140320.75937352 139099.988044539 173105.627243762 176382.202904797 104370.093771524 98457.6671851707 100118.823795186 175670.943588031 190826.257655433 174192.433018037 110340.099781966 97166.2046746928 132682.378596117 132282.896615391 150728.640391292 106751.047877843 133616.704252493 142752.532306126 198235.937919271 176821.248023257 118965.877192133 204854.310872049 190419.681263167 96076.4405054715 166228.942740073 211621.969277663 97065.7246709883 122557.442606828 144534.941272671 205996.676094707 144517.680563054 90569.7454234545 126052.715421353 111856.690218209 86146.3831733032 139992.093469658 116843.347423701 192066.446478497 131877.550173666 241175.62784768 PC 35:2_2 317365.045396304 335134.658390846 359220.51349529 283145.530845657 345347.75813668 260334.926059035 372994.839170813 285055.267028147 388176.759711794 276779.115277273 310677.392714145 294565.356492034 371594.223102388 329481.481493321 271829.33108072 508175.629738358 396512.133053615 375166.470975275 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211485.404300807 220867.192597437 329855.149942725 266242.944466138 270890.658046964 262825.354698527 312427.463072754 383014.490270062 373478.135937202 322405.880872314 261724.069378366 117759.619185727 316442.332291038 278967.886287481 331205.261233006 153494.003590759 259495.891324685 219578.904238116 182342.255193513 177972.424344869 258573.035104244 356140.048179867 367582.443754458 376559.822256766 251108.583729107 326055.571265332 208239.265775667 160421.585652517 304448.809559848 346812.889531509 287930.560005312 195585.75003141 206790.785118925 167511.494617491 214457.110228776 162666.944976644 PC 16:0/16:0_4 1947.5862170432 3749.58336883568 2184.92045279432 2720.75148987136 3754.8893701264 4651.86441369362 4522.84804198614 3434.46638822616 2965.98696029382 8342.18871557383 2655.11286249473 2240.64572179082 8458.3232192773 2798.50386194961 4266.22555907993 7964.46520006644 15361.9991286223 4992.29412066848 3019.27290685817 3527.6114544541 8822.66500129211 7769.86543270654 7224.86365502698 16755.5857303636 3300.17409302605 6258.11348630332 4251.76749882087 6185.63995443702 252.591151929936 6933.23809960629 14279.3100874043 4348.43684932209 3258.96517688718 4934.64977673889 3286.34180408207 3664.30427616967 8608.90236155421 7785.40784660774 3194.93373276857 2136.49581953636 1682.04897878026 5247.51835217705 8574.06694750957 1396.6266825468 5274.34902993011 8231.17442518226 6719.36312922518 1249.57862687929 3174.7613059509 8172.45689229725 2133.72443393372 8765.53156306352 3841.26240127466 4437.61776659179 10182.7182714489 2992.0778068909 1204.74485148184 2280.06246032409 3785.21590094789 8045.59002266687 4665.74934608272 921.766152702781 7702.75636274444 2482.14852283965 4044.55311666955 1338.46100519317 4457.89096067207 4022.35667545053 1016.95742524299 5836.95793975832 5077.77129401465 3929.26585558583 5491.11232146506 2390.29569260677 2316.32536406735 4957.12559372148 854.224909606687 2059.40744487419 1609.37811701634 3772.79296177571 3400.96514163608 2176.37440009799 1998.74324755213 5478.62740352023 1775.93387731966 4646.38472464274 4517.42744812182 3167.45645100842 2355.97744630374 6963.93098322815 8519.14025383928 6043.9957195427 3259.13294963416 3429.19887557143 2142.73661655282 897.692584686469 3558.94262245423 3313.39981879169 252.737874976618 6037.8521663067 9568.64324381253 6045.98948527255 3530.02663641818 2964.61990206774 2417.13426004235 6678.67392865514 2113.27877733601 5214.77252416479 2080.33624496847 4817.31625230799 5713.87788715751 850.793587868926 892.266723704182 PC 35:2_3 497790.878570775 592736.655931723 433021.733720574 451575.39313802 436703.009648815 378279.659565983 478293.885704861 372304.140944363 539750.291962786 398234.311912303 429641.070563377 443720.835758333 390924.088401268 419135.524231141 397139.312984978 558817.760588616 673113.51261658 469808.210232939 389314.420676197 398868.700468113 607482.351187324 594731.370693098 498446.386464375 376437.702892043 407758.38750337 650041.522429779 502226.116756742 542602.324696683 420579.575845804 466490.457637821 420250.257561482 489931.687208262 418835.831537175 574896.646056465 475023.790996061 439597.665359763 594437.525658655 617171.064028757 547215.494315935 407961.882509102 436014.483289502 491979.160852425 416916.347300689 437626.91327657 620336.711855064 679295.230965358 559379.629632233 548582.438596347 562794.513156075 482251.240410365 398268.055100379 465518.028913636 557550.239317101 585221.504203665 607284.100467265 494474.23209693 351877.901438323 537944.237799747 670328.195916964 569938.634296057 501266.919388994 377566.634504421 433386.34021838 456493.851759255 345786.689960281 302290.400545216 344380.322988499 513791.987764945 354668.826196181 463008.935426768 512847.069222584 266739.819475048 321536.160120504 337348.500724511 306027.47860485 298663.720793118 273295.578536101 294979.602925029 324915.942439832 391197.662445855 332495.417836052 311195.723754141 320892.075759599 380522.690985757 485179.286535761 410293.254038651 465680.274218557 357158.932021762 307364.718002639 295624.754531543 350153.765667525 383070.798717389 287706.122823726 346485.572023088 456674.396714119 298315.72919333 311189.320372807 372187.916503741 408189.303641524 347594.288810173 400016.091015587 336668.115574115 430146.199446382 306207.928761218 292078.265290841 331585.438032731 315742.696522358 525346.886585362 325690.358939157 348877.813362196 324118.880782922 344798.400000396 317863.079581313 Choline phosphate_2 25002.9035623018 27772.8403080684 23372.431083768 23701.9468139705 23945.6095819407 22172.9679760707 24222.5825001726 20581.1432632941 30061.1475522512 24960.1233480368 26245.5197071332 24452.6490335873 18209.6974893933 21227.909461768 19541.8096813321 30819.6281754819 35765.3244342852 26719.9664451027 20031.6437349652 23138.388376876 33409.6030280438 29891.0281813993 27168.6719153212 18369.9487451521 21459.6863159315 28736.4800682966 28117.3416364634 29255.7026618616 22916.1564647803 31009.5559885203 34465.9372489456 29528.2941737757 25154.7902800737 31732.6672810908 22949.5371242325 25693.1934993372 33478.1973999753 31451.834985073 25729.9256546414 23725.1875599552 20456.4374475567 27093.7065847983 19947.635551757 25309.6545699657 34177.7289099027 32491.0040788833 29316.5211777484 32151.2631224105 35170.707843131 27438.3898029986 16459.0096428618 33316.4830935338 29962.8034707514 39907.8740810558 30737.9596229465 23599.0452961512 14389.5996667631 27896.0543787206 32410.8010298137 31650.7860652943 23583.6717827704 20312.5128983033 23714.9672962166 28746.3089935289 19024.4022501384 18133.736280583 18439.5846732598 21729.6990496379 14906.8093889654 21338.8107506412 46897.0445055333 14520.2902977752 16771.642610029 18277.9565246733 16851.8187334716 17997.3150570916 12077.4371601282 17821.6243068198 21181.6209102282 33242.9189133621 18775.4100219721 21872.2761178357 15012.8223655637 22796.0817848297 22369.9986850063 28143.2507826726 23971.2782340206 17792.2041616745 16640.4924344034 19762.1009078845 22464.2465083521 23697.4834397778 21792.3791147414 22396.8743283197 30590.8387008595 18485.7146978601 19225.6704559896 24955.4524267128 26222.4965534744 23975.6670553121 30983.8147888201 24725.9268506055 28893.7355549897 30519.6313533314 20919.0386074294 27938.2298989161 24801.9844345731 23560.6826253791 25858.4981587183 20554.3163797299 22029.8218656083 20597.9862098168 27602.5028093677 SM 18:1;O2/16:0_3 101621.197530752 129190.993698356 93003.4431566377 186827.320977479 76080.4961755481 70384.5434760117 134554.437598853 98388.9682530209 129594.177942236 90436.7104968862 117483.974077981 113737.084847042 61813.8472686333 85691.7432165482 94615.856030765 103874.870369772 122481.283369653 123257.605745686 68567.0972675021 118274.581727529 240146.923282468 138006.740393735 65423.1933468125 81276.9316668058 94403.7246828268 191372.128091593 146720.992865418 135575.664983902 111832.273050964 99662.0002118735 131045.337505449 99572.9857268381 136360.350971062 139803.270600253 114972.341141935 119402.593005074 104082.663564053 176909.145321818 105290.496407641 90780.6044951395 83421.6463483821 214497.948620275 88982.5379687981 104427.458788956 164552.987879602 112679.422220475 137529.037761758 117412.417627916 220619.789178291 92817.9416291125 104492.275896283 103730.801263101 138715.16187901 147329.451259715 93727.4578900062 102561.781291273 72289.5752860173 57239.723639314 147820.025215605 128270.530437221 92093.0514865728 81728.1622802304 149159.361501243 189535.708234735 44643.796580034 67652.2816749139 69559.5494042483 100633.705179306 96782.6764434466 111495.91806161 88192.4780927681 47816.0638392187 83089.3674728159 99358.5586372938 79701.0592446284 77751.25169555 53603.7450507589 74525.6704342368 88064.5336019437 252017.681883064 88639.1220759843 102135.809947237 108576.602232574 119206.300201988 110239.209900032 74298.7975925721 114524.003139627 75813.2579173189 58742.3039711676 66884.5457452514 83877.622901749 88887.5117637299 79380.9719575994 96252.9833320924 74393.1766247993 82735.2615352634 46430.2530361708 100997.681747894 118506.779921094 90181.6248185386 88862.1287611789 79380.2901866153 104865.567031623 110099.21166845 72005.363413848 74380.9578495508 96622.4471695315 76148.4810463108 79291.652658255 105813.354780535 73325.7936403591 75747.2282168555 91825.0842917138 Fenchone_1 81195.2949209333 80989.2425736402 86595.9695378053 78517.3097212595 83074.4641416293 77909.072868519 92958.8044269304 93910.6927385201 86861.3137002357 91627.7690153481 74434.6935743642 77681.0516048817 60315.1485205834 59668.2091548185 74799.6181486852 52886.4187554161 65054.3171785649 49469.0896808259 53576.7579759192 60805.632172349 59538.9691838608 78380.5678149541 101495.039064393 80146.5260080998 89255.1931626517 80464.3337955343 71396.5714280509 81979.6169961461 63181.5381605161 85475.5468380849 50971.262241042 81141.9310451743 82288.5893814965 79483.6091822091 70915.8073440601 57210.618667625 72118.7674967217 62482.5060731886 57157.9214891432 50071.8846727564 53812.1393295295 58734.1436477236 59252.898997611 54662.3095236225 83170.7431811235 52523.8728998987 68638.4869998704 91565.2879416894 78235.0578352328 66601.8565525326 59013.6085360766 46385.157811739 69617.3429322504 57873.0315033076 61709.2741480387 63810.9499934212 47595.9860627038 55407.5620352035 56813.6399204479 52759.7892086857 52500.536229684 44308.1899682881 56264.4610962974 55623.2175329445 72353.1964064329 63218.6127390082 64125.9725891429 56635.7033248069 63486.6294470877 61159.9932708554 91146.0262645032 56677.1878097848 57147.8823428022 64751.6061134277 79440.2514510545 59042.0974909066 69862.5875732838 71467.3553562607 61414.756262254 62910.5504803698 88137.1554297311 90624.9353806606 78028.695706206 58009.4929089616 71243.5818120953 71599.6726753344 66209.5704328146 66652.5401139471 53688.3458371897 66167.820837947 71642.1709159851 57771.7886083605 54876.3983438932 61697.0363882424 57284.1810822108 70397.6344978685 70819.905174561 71681.0844958808 74607.4844252054 61359.1710447895 62464.8818894187 70800.9611924226 83812.8499653281 71394.083800352 61003.9669487002 55584.4135021771 71338.7955120803 70432.7741198332 57927.715381458 46287.3317750214 51713.5758508469 62390.4960118968 58291.1535058752 SM 18:1;O2/24:1_2 10653.5208764228 2741.81689439715 14417.4127365571 4586.74105666186 4683.80345495125 7083.03313698651 8586.2881491755 4204.14713317397 14429.1161531106 4078.33124879137 6606.0662763864 10551.4773569171 1621.66811512088 7806.65367262254 5916.63976446719 15633.9009011004 9365.85949939332 13642.5151178582 8443.24154461928 6658.86785003681 11296.2860822679 10599.0297652222 5070.28799047413 1811.13077173447 2796.04449888758 4446.46108774357 3142.40929707862 8619.02772370081 6936.91624070977 6531.39663066978 7347.55298872641 9143.10713102466 2529.69315736459 6185.51479905725 5419.70325370468 4377.38101969382 5594.85334575881 5157.07484959542 3268.37229081015 2445.23496511325 1803.40095004657 3863.18378569007 2195.94859147035 2499.3422867065 5851.0083959151 6082.40094828713 4036.29373266867 2495.55409658793 4211.79086632551 3734.3794660301 1607.34417491831 3651.20446855673 5478.75824702474 3922.46014720984 4634.36235526353 2368.184059306 2808.21219577291 2015.70684653107 5968.6748308153 4985.07737056478 8033.42211569268 1377.35915514501 5157.90154184007 22451.6966710479 7449.20205398855 20209.6273616599 7233.88701726863 14219.5152211563 6703.52841742185 7658.37987581146 2152.45167447533 8859.70609443639 8216.1785829844 9266.94944196964 9927.8914448877 11159.1828824885 1729.25891090596 9879.91948132505 7272.77820462765 3832.41114994488 5072.00357839084 8843.68466996453 10633.0559098393 13933.9462521549 21080.0504483542 1075.24334976492 6941.21689556388 20179.9271310934 11496.0801412484 12657.5852547474 10662.5340263854 9625.98397730036 11476.1557133677 7864.31260386421 4649.98196198978 8972.06063501996 4646.03419762467 16513.7268954585 10884.7538034908 8835.5836490583 17071.6575109812 8768.75613985631 9094.91548933425 9149.98781343389 2296.80724674106 10806.2561211057 5247.07403253168 3288.61445781568 9685.96063302283 1690.144555607 9103.44106416128 5704.941041368 3627.88173470344 2-(5-Oxovaleryl)phosphatidylcholine 15300.9153570756 38839.8268158531 22699.9690443889 14188.5635763225 33761.7052632254 20783.5773372883 11647.1565431342 15853.8808668824 31202.3312907465 39083.696614655 27784.6291345027 15826.459048289 16142.5568508347 13346.7072904081 16280.9531942984 27969.807436235 53028.9216587914 44638.0596929301 11112.8102202798 18900.0786537907 34813.8738904959 16570.2553701185 37154.0788472543 19372.8656586901 20857.7468065814 28530.3129018246 25961.2189371272 11554.760502259 9861.34072163142 43581.0997378674 32079.2646157077 15112.5495355847 16929.4997056958 988.737217838211 6847.8471243025 3859.93624727685 3996.94979381668 5878.93602433072 4885.38895761509 3769.09966742025 2298.02395884374 1947.57296532391 3865.61814110937 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72612.64 37787.52 65425.89 112194.5 29947.91 79892.76 54159.07 62194.17 53109.75 45268.62 65825.61 128286.1 60882.7 77374.73 80581.93 48412.66 116100.5 87043.98 41807.84 66714.01 100669.4 61593.36 78965.86 51988.34 40900.28 83229.64 29430.98 173866.7 39650.96 129717.3 54998.73 75553.72 36154.31 47315.63 78020.26 73909.19 29853.07 56980.49 73413.76 44985.82 47134.55 60246.31 43449.51 34331.37 40044.65 41364.66 34468 38168.81 49919.15 49338.7 95462.87 42475.02 72911.51 40517.7 39998.3 148660 69841.45 42105.82 37848.97 105516.7 80631.4 72718.51 63046.94 94323.29 80559.3 48880.39 114125.6 80296.76 48383.56 69437.42 48087.03 46503.29 103830.7 33501.83 80696.9 64620.07 33064.75 56146.72 49065.09 130732.6 53513.37 52551.92 PRI_303.1340_15.8 47465.81 31527.29 46025.24 20363.54 31981.04 39921.83 50206.04 43715.31 38742.8 42094.69 27360.77 29433.12 47986.95 28993.89 43300.58 40539.54 59680.58 18786.22 34245.72 42777.5 36019.37 50130.87 73127.93 57969.1 61872.96 45961.94 58056.69 38041.47 39172.46 32299.58 31682.94 33461.41 53724.73 6866.938 7366.829 10606.83 14549.48 31075 14769.64 28346.45 39334.12 77606.4 81049.64 91675.21 8572.077 35317.05 42584.41 58955.56 60422.17 93473.79 58340.47 95199.55 22257.82 74022.68 81113.67 115673.1 77992.48 78938.18 37585.5 49943.09 66980.6 71903.8 85893.31 31808.74 4756.235 3693.402 6110.106 21803.1 64832.75 3295.161 3577.117 3689.562 2487.307 2040.178 1950.164 963.0624 22820.98 24074.95 53124.12 43731.57 1420.372 5541.527 3031.409 9932.187 41187.16 39643.33 6642.222 6595.043 6478.081 8050.375 4023.28 6735.49 14184.5 12420.81 13241.94 17336.67 12297.33 19871.28 27741.92 26359.67 18394.82 28227.49 13026.08 24743.16 16154.07 11466.75 21215.08 20651.19 18049.07 22540.65 28859.72 18788.41 16806.57 1-pentadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine_3 9475.639 6392.858 10200.77 8866.971 10523 6524.7 5041.947 5600.189 5888.879 7435.992 6131.294 10150.24 4672.272 6559.66 9519.585 10134.81 4267.537 5175.638 6879.024 5799.287 7009.193 6304.064 6340.349 4252.832 6568.846 9477.446 6216.709 7924.458 2562.726 5250.069 3311.121 8993.082 9578.097 6972.87 7366.339 12322.58 7956.259 5582.664 5195.608 6806.158 5529.453 11573.79 7220.946 7686.655 9164.502 10242.08 7624.697 6406.713 4585.492 13767.02 8044.535 7519.104 7463.265 7471.836 10627.44 9775.984 3493.732 4478.13 14587.06 6491.791 9373.324 7701.93 5544.23 5250.575 10659.91 6975.799 7306.409 6590.233 3645.91 3331.409 14570.18 5407.945 4369.776 4344.449 9602.116 4781.817 4825.906 11180.24 6405.587 8008.287 4242.572 5709.223 3977.703 5608.435 6958.058 5457.287 7121.042 12440.58 14017.56 14501.75 8399.386 9157.409 8011.988 12776.79 14209.3 4461.431 4610.039 5953.433 3972.185 8591.463 12466.73 10338.23 6289.891 5752.305 12586.51 10558.55 8309.842 13509.87 4119.71 3942.372 12964.69 5328.563 6210.17 LPC P-18:0 or LPC O-18:1 45971.1 48316.93 54099.76 69204.91 46763.12 27018.2 38635.33 40478 32031.82 46232.79 55706.69 48855.35 32795.78 48996.45 61380.07 31540.03 44376.97 45395.37 50799.83 63849.04 74247.91 28867.6 40601.19 26762.32 60162.03 75617.55 68536.31 39977.17 62937.08 30297.56 29818 49927.56 70469.72 45069.11 36895.4 33612.51 29903.04 48773.16 33361.13 46895.84 55165.18 59558.43 35204.53 71619.44 45879.8 31336.83 35921.67 32907.15 47625.43 41448.29 36732.2 23313.67 50826.38 37863.29 27351.01 76605.29 44959.24 38869.81 70169.01 53194.44 37117.19 72609.38 33897.11 37782.82 38009.09 36157.28 26271.94 32527.62 99408.29 29618.49 30660.1 26383.66 39136.46 41762.72 54249.69 41511.76 57877.03 52548.1 41026.44 61259.64 42434.38 37875.96 53797.75 33187.43 37522.44 46795.81 42698.39 37895.32 25076.85 42045.09 21969.24 36252.88 54445.4 61583.5 63719.86 63983.29 41263.15 37706.63 69276.12 51007.19 43333.67 73266.69 59248.85 35545.95 78204.16 38815.8 41949.08 38148.48 38286.15 40311.99 43971.54 69060.14 87146.93 C18:0,OH AC 5309.542 5753.215 3481.53 3563.942 16766.62 12744.56 7689.557 8494.45 6170.781 2377.172 10014.12 4360.834 7216.079 3668.071 4750.07 4957.927 5162.753 7483.857 7358.69 7570.599 7481.306 4060.645 5811.349 7791.189 3265.27 11553.23 4176.029 4590.752 11332.95 7193.918 6947.509 4061.515 4477.15 6165.601 5549.615 3218.541 8321.786 6108.938 6847.613 6767.394 6693.666 4496.407 5985.788 7257.845 5079.809 4160.389 3892.966 6482.349 7804.952 2543.456 9430.438 6759.876 6627.306 6033.029 3802.873 4445.228 5296.331 1461.754 14364.47 3595.699 4738.198 4404.899 4697.19 3887.536 2385.71 5504.913 7025.814 3018.753 4502.777 8504.113 4298.757 5348.326 4588.63 4302.869 2992.04 5313.851 8470.376 4878.438 7500.701 7089.711 3086.399 9138.221 5522.702 11062.91 3775.716 5316.086 4599.866 3711.091 5833.88 5714.268 11395.18 17750.39 15298.73 9109.2 19462.85 6944.662 5640.088 26186.35 9691.438 5384.468 2625.537 4557.673 6514.364 9143.295 5289.356 3644.266 3782.618 2233.815 8649.155 5782.902 13129.04 5627.008 7791.365 Methylguanidine 607.637 737.207 616.3576 739.1547 745.2371 649.527 763.5363 774.3173 637.4654 844.8428 453.0886 820.8965 612.4611 665.9692 703.1852 339.4999 782.2528 663.51 521.0593 529.9855 365.9921 482.7432 746.0013 834.9133 640.4291 797.8062 744.939 794.8138 765.0638 612.4389 695.009 853.6345 638.9031 409.4903 846.6663 747.7422 365.7224 536.2037 1158.223 731.4107 858.592 329.2213 998.9371 862.005 533.3466 387.8058 737.3375 686.1727 497.6769 416.38 1136.243 554.1415 758.0097 438.3817 339.4574 793.2665 589.4863 468.3703 482.8981 649.5096 601.2336 641.8311 627.1567 551.8593 863.4558 622.7396 663.7914 516.9756 1056.169 873.1299 607.148 329.1642 606.6957 821.6796 920.0191 1007.931 509.3798 672.5622 454.5228 826.4579 555.9744 1010.468 546.502 618.3004 678.3327 1117.506 973.3546 897.777 667.7547 777.6118 863.5615 702.9521 1174.896 1315.162 829.5343 1385.101 1022.656 964.1931 995.1992 1442.609 824.4549 1421.921 1048.875 1164.598 967.1972 1197.965 762.5092 1321.805 992.9168 870.8462 831.8863 1198.312 634.0533 Kynurenine 383896.7 353768.5 1050420 456531.7 240538.2 448836.6 357815.9 356262.9 531405.4 430720.5 299451 444613.9 623697 443386.4 293452.8 382493.5 389660 470435 360653.6 286682.6 335536.2 310990.7 408456.2 457425.2 282408.1 387456 286818.4 436180 454573.7 379506.1 391608.8 486401.3 319786.1 300985.5 345745.2 324016.5 423935.8 291674 364470.7 402384.7 397595.9 284048.5 396464.3 446768.3 442719.8 455070.3 316580.9 185873.2 246640.8 289742.8 331706.4 321127.6 426414.3 290387.7 479612.5 306725.1 315488.4 268514.4 371943.2 475961 279466.6 401050.4 267147.5 299053.7 254936.4 469574 348465.3 270061.7 315690.4 312518.6 447222.6 423659.7 302728.2 302007.6 334805.5 405971.9 285750.4 361698.2 227394.5 387680.7 255804 322612.7 255603.5 382090.1 221467.6 405269.6 335019.1 515204.3 352176.9 336389.6 402528.7 345690.8 356089.6 378561.4 313790 397221.5 460011.2 437471 393287.5 365855.4 356371.6 298361.9 425691.2 271232 245194.5 344867.9 390728.5 397130.8 402060.6 380628.5 408671.9 462783.6 393851.2 2-Oxindole-3-acetate 64037.04 60579.84 178828.8 76515.97 39394.37 77327.48 62225.78 63116.98 93645.69 73620.53 52557.58 78312.73 107803.8 76599.17 49797.89 65402.28 66110.44 81379.18 61386.79 48324.31 56379.7 52989.3 69540.96 77524.55 47194.14 65689.89 47362.11 73765.5 78855.16 63722.19 67174.84 84800.95 54923.76 51270.57 60325.83 56358.22 71954.93 49059.91 63225.54 69877.65 68225.03 49381.62 68551.31 78095.62 76132.87 79995.9 53785.73 30394.9 40710.99 48775.04 57085.28 54878.04 73019.98 49094.93 81899.66 52171.61 53801.16 45443.34 65209.31 83152.16 48302.73 69255.56 45953.36 49792.87 41661.25 79028.06 57775.67 44659.17 51366.24 51989.41 71938.07 69823.01 50609.62 50074.82 55818.12 68901.05 48464.27 61844.2 39059.59 64669.09 44004.42 53983.22 45169.13 65234.65 36743.04 66430.16 56857.47 88764.36 60070.81 56486.91 67494.69 58186.98 60207.11 65168.04 53751.9 66334.55 76346.91 73096.08 66095.09 62561.66 61840.43 50250.93 72213.11 44615.87 41775.68 57246.34 67569.96 67039.85 68957.03 65463.86 69222.04 76987.37 66169.28 C8:4 AC (Phenylacetylcarnitine) 7609.878 21680.81 19815.93 12444.55 9272.773 8754.436 17774.46 11689.23 12792.16 24929.85 3980.368 17065.33 15151.98 13702.12 7112.654 6664.637 27520.16 12649.48 13175.2 16335.86 15710.99 5829.398 26460.98 14559.8 4046.33 24157.75 11017.04 16556.84 12499.16 6635.337 24798.82 27324.67 8870.291 11021.17 13277.11 10628.19 5164.215 14910.16 16376.03 13688.19 10607.31 31343.5 6367.512 23280.78 9040.881 7896.252 17616.69 18059.04 15790.05 14491.95 7757.334 6446.429 6661.673 5682.821 5591.652 5961.627 24871.01 16024.43 19403.63 9493.143 72518.65 27531.25 17363.61 26251.76 24761.68 10247.41 27081.31 22215.2 40082.22 9539.185 4744.883 15349.8 12024.45 15350.56 18493.72 14276.03 7142.894 1867.226 4488.621 32694.44 34031.46 8180.203 8637.527 13332.7 15684.89 14904.84 15412.18 28767.46 15724.34 15356.29 12347.51 9927.248 11302.87 16418.87 1957.459 17880.2 11847.98 10326.45 13083.62 9685.359 82745.52 19336.96 55493.46 19532.71 9204.711 90730.76 18032.32 22687.03 3668.26 26262.1 8639.647 10858.48 32945.16 4-Hydroxy-L-isoleucine_1 29270.62 38854.93 25594.42 33447.28 14843.48 31312.6 51697.03 38755.74 23072.46 11308.91 36168.4 17550.27 32135.05 32668.37 22825.14 27198.47 30551.84 103876.6 177876.7 73731.68 18619.01 53116.06 36769.13 34381.56 30095.52 8278.252 48858.18 84087.68 28026.1 36592.2 35147.75 26084.28 36164.27 16290.5 29202.2 10165.86 18685.98 21170.72 36175.14 30610.4 24211.6 50421.63 33369.05 18149.81 30714.87 31354.18 38364.45 25728.45 9551.593 23136.28 37236.6 33011.27 126836.1 22931.99 18491.59 17099.02 4879.312 74883.63 13021.99 160650.8 15901.49 18273.71 97701.25 20192.69 36728.86 15813.57 33962.99 19591.87 19459.76 27113.86 36670.84 18783.57 16931.44 18056.54 51971.36 136107.9 70606.56 15432.85 27610.33 27393.98 74948.35 35209.41 54673.1 30104.22 24536.63 113059.3 72653.63 25490.83 36196.5 15055.72 26913.03 25171.01 16552.59 24312.29 33358.78 27190.82 89455.99 20069.56 7051.67 54517.21 24930.23 16063.98 30944.37 54807.43 24881.39 24340.78 79300.03 29614.95 139744.4 138300.8 32207.28 41161.33 32584.82 LPC 16:0/0:0_2 2546.126 2682.871 1956.897 2595.232 1540.077 1701.926 1642.557 909.72 1350.296 1848.143 1698.872 1615.894 1103.104 1916.998 2100.893 2028.986 2968.933 1940.146 2093.235 1962.752 3293.848 2494.247 2188.185 1869.689 3269.498 3394.971 2853.708 1756.595 1177.573 1791.395 1075.602 1802.696 1923.716 1748.484 1638.5 1555.801 3006.094 3725.006 1928.856 1627.674 1994.767 2644.313 1599.874 2197.555 2127.84 3277.704 1533.684 1560.249 1925.457 2286.097 1220.407 1655.945 2139.069 2112.021 2583.376 3304.646 1416.243 2194.943 3558.787 3510.188 1974.946 2007.441 2520.79 2113.304 2508.476 1497.433 1441.892 1736.449 1869.856 1136.209 2542.954 1104.147 1197.143 1017.016 1548.736 2365.658 1332.192 3088.478 2063.98 2107.901 1437.48 1417.292 1685.879 2559.92 1589.615 1530.994 2798.522 1604.452 2764.404 1915.413 1279.814 2267.417 2794.498 2982.324 2953.726 1507.861 1621.09 1901.162 1777.93 1946.673 2644.478 3709.622 1936.072 1322.975 2819.2 1642.237 1847.966 2788.736 2074.502 2105.096 2061.375 3755.668 3106.23 1-Methyladenosine 52611.15 56558 58621.91 47185.64 42517.24 52717.05 46993.01 43620.84 54001.47 44102.08 45256.14 38190.23 50303.24 58617.91 50750.85 41811.02 51404.07 60255.7 50326.38 39867.57 48888.14 56760.42 58642.95 56792.18 53652.82 51241.99 45715.28 57030.24 65957.6 53544.98 55391.41 63841.23 54368.93 52699.6 50991.48 52394.12 41234.59 42458.93 61473.33 59798.28 53360.98 42262.84 48441.01 62555.65 56635.36 44442.88 55145.77 39016.1 43626.97 46061.27 59499.58 51951 57671.78 43835.1 57539.26 56042.52 59941.47 53984.09 68143.7 64253.24 50156.2 63943.82 46874.85 46741.21 60390.02 66177.99 65298.33 55894.68 67376.72 61838.77 64933.59 46716.34 51875.01 63392.64 59989.15 55134.35 51126.06 55516.65 54721.15 60970.55 53788.62 50868.21 52686.72 55850.39 51410.39 74740.98 60872.4 60362.41 60108.47 48319.47 61820.58 45367.49 54182.04 77583.68 67460.23 74972.62 66518.07 65807.89 70677.56 65150.29 67972.4 64405.77 50468.09 49577.84 55409.76 58331.93 53263.23 66608.89 66227.99 55082.09 71364.4 61932.4 61101.18 Myclobutanil 87469.64 91545.1 78045.87 34529.68 61358.98 46947.71 54066.75 71971.53 34941.11 44565.73 44765.08 49987.77 45050.85 63027.17 36786.14 40745.91 47421.71 19125.65 67685.08 58202.68 48147.12 46743.48 52936.16 40287.23 35807.49 34272.07 49891.26 37319.06 35269.36 49747.78 31681.92 54433.34 49119.19 26129.91 81315.13 94008.52 167060 167331.7 133710.9 66195.06 117062.4 201966.8 143174.4 139847.1 27199.11 62800.12 102753.3 124392.7 66984.54 112963.1 50365.57 66798.9 52851.76 92939.32 82424.43 77267.12 49978.02 97933.83 66439.91 59131.86 62358.82 69594.53 74476.92 72000.62 20665.5 6572.335 12391.18 52458.1 114322.8 11261.34 24432.29 2211.015 2846.914 8984.587 12684.34 6578.111 67016.85 38765.44 34036.07 48954.95 5820.398 21646.62 22390.89 19500.33 35671.58 56355.93 28736 19417.04 17397.79 32593.94 16285.1 29529.27 54035.97 29225.5 54283.02 68697.44 22348.17 31753.19 57223.28 66490.16 38553.39 72252.62 33741.15 58715.42 50612.18 36113.75 87211.04 60927.62 37989.32 44273.77 56476.93 65761.93 69837.44 Cys-Gly or Gly-Cys_1 1586.224 938.8771 977.8034 1212.087 1273.431 1433.069 697.4375 715.4284 1070.869 1497.552 2211.178 1924.048 1107.853 1087.525 1652.801 1166.965 1018.553 785.9501 1230.331 1934.992 1161.805 1073.641 1733.606 983.6635 1863.92 2038.358 4153.904 1242.745 740.9154 2380.986 984.2794 3703.759 1673.796 2206.23 1441.199 1712.957 535.6719 1627.816 1158.149 1549.266 1214.675 1754.233 1535.003 1626.678 1127.762 1604.475 1554.144 2055.111 1333.116 2850.494 1978.804 1544.019 2261.545 1429.794 2411.056 1930.174 344.8762 753.934 220.9846 2070.761 2666.232 1526.491 2665.967 862.7659 1577.171 1468.93 1035.312 1000.189 2233.145 1017.694 1150.242 3112.486 1708.714 440.0961 1750.094 3116.543 1925.199 618.0912 1390.836 1598.608 874.6898 497.8908 366.9073 996.975 1118.592 1769.426 934.0312 854.8031 1187.755 2314.168 1731.117 2355.92 626.3237 2373.543 3012.924 1864.297 1611.161 1711.32 1693.489 1881.518 2212.737 3585.119 3457.605 1741.578 1916.565 2437.81 6364.635 548.4134 2025.368 2399.93 1670.663 1209.316 1460.325 Hydroxyhippurate(2) 539.1228 389.7196 639.0051 617.3191 970.1179 1514.44 665.9523 467.9971 865.5072 468.9046 676.4511 589.3099 1110.126 1608.033 965.3458 539.5295 1093.482 1025.509 978.0409 839.7999 966.9538 1171.802 878.1459 1351.998 891.7201 531.6791 1845.024 1459.011 1555.304 1419.512 1212.349 1358.841 1300.45 1555.475 2261.819 1110.773 359.711 1309.506 922.1385 1149.677 1095.965 949.8333 557.3524 1064.773 618.7349 1001.049 658.1162 1688.159 1216.025 945.7953 2209.237 1437.538 1048.1 1120.484 1263.461 1290.738 754.9614 238.301 1443.562 436.369 883.2993 1047.703 1080.331 836.0812 636.6433 637.2482 787.5239 721.4019 507.9765 461.8547 539.8471 776.954 423.6299 299.4261 441.082 921.4658 961.1488 317.6476 946.3297 440.7353 718.5668 272.1981 400.2447 207.4851 358.4691 673.8879 244.4643 359.8435 325.7807 220.5629 445.1119 830.4157 240.1704 600.5037 540.3606 259.7497 1067.42 308.7155 859.0894 99.04667 253.4018 577.9305 833.7239 1103.588 222.0432 51.28207 52.04846 610.6981 165.516 2958.532 444.6716 1794.655 5022.53 3-Aminobenzamide 80509.46 65531.64 37380.04 58548.1 57379.45 4781219 121726.9 110810 55645.06 44225.82 68217.34 101360.7 51507.73 23844.3 56008.89 52470.44 63942.56 80220.94 25230.68 93711.14 82740.58 134601.6 43800.92 95974.29 39368.76 61133.22 49550.72 55205.51 106220.1 2722990 81277.39 109397.7 51998.84 59931.62 52777.08 33905.12 92083.53 118263.8 205806.9 104822.5 58369.41 57311.18 44424.82 103962.3 68104.26 51106.7 154191.8 56745.82 92044.41 39411.28 36495.72 1927715 101981.4 80671.95 52142.65 40753.29 63692.08 40116.7 78389.96 79140.68 64575.9 71383.97 58548.32 72415.49 41331.8 47100.53 58532.05 72429.19 46506.57 66101.83 91251.21 32048.21 199612.4 140368.7 47179.38 77519.26 24555.66 27274.74 36819.84 68215.5 40213.99 108330.1 61873.34 82925.12 70401.14 38454.07 60973.48 73964.42 28986.74 66954.4 2516545 166339.4 156024.9 81023.29 47388.65 72903.81 35335.8 82131.86 53183.27 53273.89 45303 91264.18 97951.45 51017.7 62226.51 51112.86 62508.83 29075.06 67080.91 96018.17 3017789 67167.7 70827.48 Vasicinone 45320.1 47833.84 48405.25 54782 23793.96 30933.48 41756.38 35660.88 40022.24 52764.9 34860.97 56516.44 54301.12 38832.15 44169.15 44016.72 46112.53 42769.94 44107.85 34452.2 40872.17 41778.4 44497.88 45044.95 38329.22 50220.79 48786.5 46538.46 48659.71 29505.45 41120.86 41841.2 46111.7 60122.46 61464.91 60878.68 52759.39 51322.29 79081.01 55959.57 61012.86 50958.7 71415 69551.97 52798.8 60230.74 45129.54 36496.89 48381.28 53347.75 49517.74 47990.79 60126.56 44510.08 53841.41 74695.24 45357.62 44051.94 88435 63465.35 52441.75 64324.33 50048.03 62219.16 32539.97 46432.83 47610.93 67815.51 50559.67 42406.6 103649.4 39751.07 31390.92 33104.73 29916.05 40031.47 42767.18 67319.56 59964.75 69824.08 41686.5 41374.8 46480 56819.95 62763.06 79809.56 62390.28 49936.1 66851.53 48576.89 41685.33 53349.77 75146.57 70145.25 54131.33 69502.8 68498.24 71825.33 68540.94 44151.09 71743.62 74242.58 61448.15 54332.9 93569 74061.97 76198.97 95403.2 66151.7 80541.7 75749.02 77452.52 68675.3 C3:0 AC (Propionylcarnitine) 443050.4 265372.8 475228.1 323250.4 259131.8 816850.9 623596.8 672109.2 418372.4 496226.6 408699.1 458303.3 756765.1 311751.6 358583.4 283729.1 580219.4 680787.8 541953.4 534419.1 304736.2 520015.6 838847.6 713924.9 334790.8 542237.1 397993.3 576704.7 755827.4 599425.1 687353.2 499378.1 420341.4 421940.7 607310 512922.6 292664 380642.7 1068292 372574 354217.6 617294.5 535131.9 467385.5 528622 379810.1 533207.7 288498.1 316732 545002.7 481120.9 559509.1 668317.6 314700.8 313243.4 355119.9 616603.3 510608.7 532076.5 743758 714475.2 410388.9 380122.2 445138.4 816505.2 488356.1 706637.1 417000.3 576058.3 379464 411504.5 315622 415378.7 440500.4 461922.4 559284.5 298778.6 241597.2 270219.2 531807.5 456131.1 475287 643594.2 486338.7 402934.2 505958 330006 653162.1 571210.8 487219.8 595384.7 644419.6 706495.5 519385.9 239251.6 642460 359338.8 787885.6 448578.1 483936.8 854247.3 517059.3 674732.8 457168.8 289102.3 842345.2 533853.9 632423.9 611259.5 465067.1 643617.5 390446.3 516190.1 Urocanic acid 97340.61 68060.81 83262.13 88724.41 52346.72 70528.14 91132.78 86750.25 67337.9 71386.6 42528.86 76216.58 62736.36 51445.61 166882.8 55028.67 66232.82 106668.5 33425.38 57788.22 47557.76 81419.36 319396.1 44409.73 131072.6 61987.24 84572.13 67403.95 74819.19 76004.53 59235.64 59899.76 110444.9 103460 60165.14 76384.87 54048.5 82487.52 61636.92 49002.03 121009.9 50107.7 34810.17 49878.94 88267.77 44515.51 42610.52 105880.6 93583.95 105390.9 78108.44 72708.41 89827.43 38756.98 80789.4 90572.23 59167.62 77835.85 114572.7 56632.73 81594.35 61205.87 55395.55 64605.41 73464.5 62365.77 37159.58 47505.43 48210.94 43252.7 140591.4 788040.1 34681.43 52122.65 43174.37 55901.81 51358.55 81905.29 68087.66 51978.43 48629.11 43958.58 46392.09 71177.04 91685.51 81582.64 102051.7 66130.71 86937.14 41202.09 115352.7 47262.12 60349.36 95254.88 56357.59 56047.94 83816.67 48904.35 45903.95 47449.47 64428.25 78225.27 31857.39 56493.23 94706.59 43916.97 52191.47 56479.27 53769.46 48265.29 37402.66 123746.6 47614.51 Valine_1 6882.22 6158.421 11034.97 10132.63 8488.63 12822.02 10470.5 11306.93 11462.93 9879.382 8327.339 11952.51 14665.15 7093.158 8895.766 6576.374 10066.18 9517.382 9570.454 10485.35 7914.309 9858.55 10740.72 10533.65 10891.59 10318.21 10187.11 12733.03 15598.84 8549.29 11089.78 8750.991 11969.98 7638.957 8847.96 8743.596 6342.722 5940.002 9718.433 8880.391 9620.013 9635.215 9731.962 11536.84 10234.35 7269.807 12543.93 7774.315 6481.963 10101.3 12726.23 8995.498 10342.86 7675.129 7250.723 9255.43 13364.98 10757.13 9963.255 9558.674 7911.716 10654.37 8075.452 9078.955 10628.41 12445.94 10554.65 8542.83 10618.45 8391.108 8880.266 8260.532 9557.263 8720.823 8401.749 8462.819 6500.346 7006.725 6939.964 7143.472 7957.784 7146.735 10422.33 8160.252 7601.882 11606.99 6426.347 14686.65 13072.26 9676.692 10531.73 8847.148 12392.67 9200.648 6259.132 10177.06 10145.56 12315.92 15354.69 8546.895 10815.08 8681.403 7941.817 11295.35 6981.068 6539.272 5898.468 7695.37 10001.39 8706.298 9622.279 15554.94 10584.79 N-(1-Deoxy-1-fructosyl)leucine|N-(1-Deoxy-1-fructosyl)isoleucine_1 100500.7 54833.94 139856.4 119348.5 74809.03 103838.4 132090.3 183737.6 109986.9 110845.9 40574.37 179612 143427.9 63879.27 111344.9 75938.56 123086.2 176550.4 174942.1 87891.42 34583.29 68427.06 164419.4 261357.1 90066 130726.4 204638 156681.4 184044.7 80641 115132.3 91628.89 167453.6 67402.32 254837.5 143490.1 65572.84 117884.6 148459.1 76509.05 209815 97990.15 159266.1 173692.5 82162.63 97300.37 123229.8 96990.99 45669.6 59678.12 147731 111533.6 84955.9 73368.18 61738.82 150406.2 122413.2 180859.3 366853.1 98701.28 52111.17 143453.9 110490.7 124693.4 271663 153457.5 206442.3 95860.02 204067.2 104312.3 85479.58 79576.24 107134.8 169722.7 153638.7 181967.3 115536.4 125158.6 129298.2 84061.12 86335.5 92791.71 126718 124072.8 93215.93 108842.9 52002.35 138246.6 65864.43 134695.9 161416.3 88047.34 191054.6 143255.6 90463.06 233990.9 146494.5 143342.2 241370.1 139721.3 121017.2 111065.9 102982.1 228836 171062.6 116556.4 127308.3 192738.9 126162.4 69095.66 131090 187208.5 130435.3 Isobutyrylglycine 521938.5 449125 102125 178159.6 158993.1 421498.2 232351 193874 63151.81 92985.08 58857.98 46960.68 119434 499956.7 99867.24 15265.88 33647.9 208357 403506.8 572040.1 121496.1 230124.9 97367.05 41101.47 41515.85 407252.5 446451.9 1744152 176550.5 154518.6 144674.8 365150.8 682657.4 242450.2 269104.6 61533.6 44680.07 86740.11 118422.9 207744.8 899368.9 39772.35 155443 400154.6 617076.5 29472.81 17890.79 52594.22 42361.57 33785.36 757410 55197.93 284200.4 25381.17 51114.82 111406.9 1090462 373846.4 304187.1 296053.1 125280 309972 260261.6 24480.12 149409.6 50730.32 218085.1 1137095 425128.6 35891.42 172755.4 242505.7 85266.61 902515.8 31169 64427.89 1019068 532951.2 104355.2 279905.9 552066.4 78940.53 1825608 54517 333115.6 1249486 304837.6 11638.61 107780.2 200145.7 250758.9 75273.49 379651 208223.5 51723.55 66376.78 300087.6 89961.35 46723.69 38285.69 302885.1 133395.8 117816.9 86311.06 118927.1 411849.6 36243.17 64324.37 147230.7 27860.19 177993 126744.8 311742.9 Nordeprenyl 6753.098 13525.76 114612.7 13484.53 27157.31 26578.56 33409.37 39969.05 98500.63 19322.87 6061.645 8422.737 53789.51 77219.32 30763.63 27110.89 28959.67 42757.41 77238.06 6499.558 27354.6 13303.63 76025.28 55338.94 37836.1 8319.084 38143.13 68814.5 11490.92 47002.02 54400.93 86474.36 46708.31 14298.16 37074.74 57241.9 22180.69 35255.55 100815.2 22384.99 24542.78 36224.47 41470.87 20976.77 103613.2 19547.93 32303.88 16193 22063.52 79816.99 44074.61 22372.35 45875.65 33225.23 38475.55 35304.64 11204.25 68493.92 15635.11 43052.25 47324.99 25940.42 10072.07 44437.8 61483.43 96501.66 63291.13 8417.157 29020.62 29977.68 34105.92 24357.86 20932.06 51491.95 64366.46 34448.92 9605.556 8499.787 15501.1 35437.62 38302.72 22632.43 6915.232 43442.42 5230.711 79953.17 15973.85 115876.3 48758.5 55412.03 15544.81 37393.62 29972.09 21223.06 47557.03 18490.78 47211.73 40571.07 10313.65 76980.9 80127.55 17991.35 10915.16 19019.1 28510.8 89081.66 33571.03 87258.98 58965.89 12644.14 25068.44 25625.51 16982.45 Carbadox 7267.2 8023.45 12009.2 8702.968 12418.94 8633.287 7415.061 7999.403 12185.44 9456.623 9518.772 7882.655 6160.541 9715.978 9171.122 8793.321 12057.59 12094.13 9419.393 7045.551 7453.535 7411.212 12121.6 10731.99 8033.932 9870.154 9305.753 7767.035 12625.27 10457.64 8882.868 12494.63 9831.464 8774.229 7294.05 7443.027 6656.862 7397.03 13860.76 13199.1 12401.18 9520.526 6712.69 12696.66 12627.16 6542.333 7635.856 8042.027 6811.077 8509.293 11203.56 6886.505 9128.801 10212 6701.371 7639.929 7557.287 5678.247 8812.268 9025.201 9902.532 13201.59 6681.098 7638.605 10348.2 17013.34 12265.02 5785.381 10538.79 7509.254 8540.749 9315.705 8015.502 7756.438 12597.51 10151.18 8695.145 8568.096 9011.927 9629.372 10919.88 14911.13 5824.443 8072.482 6791.991 12173.18 8884.001 10044.73 5562.162 8638.165 6930.376 5897.393 8822.529 9211.01 11435.32 9795.348 12176.73 7673.536 14306.77 13431.47 15218.94 7351.834 6307.586 9335.553 8722.883 13735.6 9644.985 6967.043 12582.32 9803.907 12594.18 4630.457 13752.18 Isocarbamid 691.1117 463.7981 1145.463 749.707 739.2072 866.5215 1204.775 1143.63 1623.557 1134.29 940.6595 701.5895 1061.068 598.9077 1309.281 861.5211 1480.124 802.5754 943.2128 875.5418 1022.657 1353.396 1340.963 1124.773 1132.095 946.7996 1337.319 1223.881 1085.072 789.8825 895.0201 696.6735 1062.193 1068.596 930.3161 1030.217 438.0358 856.494 519.9009 959.9686 1024.987 929.374 787.1455 994.8243 1073.139 1247.105 945.8363 670.4534 920.2626 863.7744 670.2412 578.3156 1232.135 871.0759 1036.841 1298.919 1058.366 950.2555 1015.629 1255.728 1088.028 1180.4 1131.306 784.3605 728.8715 1302.519 687.826 1395.491 623.6896 999.8849 862.6098 981.9691 964.5318 679.5047 698.1774 532.6862 699.5078 526.2466 659.8687 585.9685 514.2528 1150.138 758.882 748.2722 732.7971 561.6545 591.5805 617.1496 815.619 1016.476 673.9213 321.5197 487.2339 780.5582 824.2792 593.7626 1037.007 700.2402 1099.15 506.3896 652.4241 434.0725 288.4024 894.5901 878.8588 1015.657 744.9008 678.6502 925.922 973.9554 1536.82 387.912 714.298 N-Acetylhistidine 22.11677 202.0331 39.02587 759.1066 53.50201 989.1249 301.2678 579.9839 482.4253 637.6952 166.8554 33.0639 304.5942 64.11211 450.3022 40.84 1930.2 664.5254 25.74729 330.1004 693.1101 1154.899 385.486 258.1257 120.1339 237.846 49.93121 50.4649 272.1278 750.0458 568.9961 49.54247 193.5877 290.4837 146.5222 38.71762 435.4183 632.3618 1606.646 614.3392 940.773 39.80844 27.65467 498.6524 489.3379 35.79668 687.728 46.9832 36.35857 1212.495 274.2216 172.1086 1056.48 61.67665 36.70448 85.30044 611.2006 29.25823 3912.318 871.1504 318.2925 405.7103 352.8773 1839.331 74.84936 1673.935 799.5023 203.975 3524.014 2490.963 2652.25 200.4409 1127.501 36.95941 621.0424 730.5943 815.8775 96.97821 439.8704 49.41333 1579.11 139.3213 1296.029 1461.155 76.30399 907.6682 279.8848 124.536 33.01547 716.8554 682.2698 403.4382 1021.888 4993.617 306.4693 1250.842 1027.482 1453.984 574.4736 476.4335 1203.342 2234.024 4879.532 417.7218 1255.584 1718.705 1505.875 41.45796 94.44239 3793.048 2165.282 2631.42 732.4418 N-Methyl-DL-alanine_1 99081.22 126855.1 155236.3 86315.43 117290.4 107310.2 120668.7 132833.2 134008.2 83979.64 302948.4 134367.8 166671.6 148359.6 102227 77746.87 85084.89 149432.3 160600.6 311843 78682.22 78192.83 96248.21 134269.1 107310.4 92137.06 98422.53 106556.3 112071.9 91587.22 114194.4 156998.5 101507.2 75752.8 104464.6 101774.7 96611.81 98309.88 125353.8 114400.9 124831.4 279911.8 122991.8 107692.6 113039.4 94623.41 74496.1 119292.2 118483 84697.22 156128.4 72340.07 125955.5 73116.81 85112.23 103915.8 110651.1 112633.9 104741.9 153348.2 87025.33 115349.4 69873.04 122278.9 71695.73 134165.2 70366.52 53436.06 89164.55 62239.36 119066.3 97412.29 78487.92 81382.23 86295.65 135396.9 111473.7 80994.83 98185.58 154742.8 107419.4 88460.66 320691.9 117474.9 68727.02 113515.4 133861.2 117485.5 137650.6 113022.9 92354.89 198794.3 169196.4 89685.26 128605.2 102742.4 138514.5 195653.1 95976.05 84602.75 95669.81 80861.6 136766.2 241905.2 95706.32 95035.94 81673.73 135179.2 156315.1 79117.89 89851.72 154117.5 152479.4 N-(1-Deoxy-1-fructosyl)valine_1 103053.9 51810.15 138119.5 151203.6 87136.4 118948.4 138414.6 177075 127207.7 145610.3 39956.92 200906.8 152537.3 70205.54 131820.1 90303.71 180105.6 175783.7 153887 96742.26 41209.27 81006.66 169194.1 255272.1 96755.55 117656.4 211543.2 168780.4 199872.4 98577.38 138312 97810.19 164388.7 56752.14 230916.2 147170.9 61080.47 131025.8 164177.2 66867.01 226112.3 95287.28 154615.6 157103.8 84801.28 115686.8 147163.1 111372.5 45845.43 65026.42 137079.6 123735.4 76269.01 73938.66 56726.03 144506.4 117678.5 184610.9 458871 86271.21 55692.7 123055.7 98431.77 155399 270278.8 130343.6 187652.6 107066.2 185693.1 97028.11 91451.36 76593.84 91861.12 176084.4 151541.8 167978.2 86568.94 111131.1 124756.9 112061.2 76366.7 88798.97 123864.3 125599.5 95719.86 108551.3 70122.92 159551.1 75388.94 150945.6 203280.1 89174.08 184445.1 144655.7 78738.68 223681.8 126749.3 134180.1 185277.2 132373.9 127901.2 122916.4 99045.16 208055.5 173493.5 121271.6 126922.5 191002.7 128072.1 64782.38 122905.9 151301.9 118358.1 CAR 2:0 5620488 4772456 7994868 5205310 11121956 17678483 13305416 11500617 7975440 5132657 13819803 13639332 7959501 5237703 7286339 7064307 9149319 7478025 8346082 8263528 5702751 8085268 8937422 8477086 4827391 10017820 5539483 6561643 14183331 7524907 6316227 9268858 5684259 9123376 9783164 5237575 6834133 6383858 9297035 8127784 6458788 6596352 8933314 8353826 7811311 5602953 7416696 10426720 8289604 5896399 9298945 8865163 6759538 7806083 5306075 5555494 13627797 4591852 9794772 4691422 9886129 7104127 10316640 5953638 6878595 9068258 6981493 4838293 7242887 6733409 7190414 7555543 7924904 5864551 5568366 5273540 8592695 5709789 6402715 7514545 7563073 10791868 7246656 8089445 6099419 4270060 5925263 7712775 7205333 4988118 11191412 10072597 9392904 5618186 6969077 9537916 4502563 14696258 17630184 5674317 7100280 5557294 12585621 11944168 4408735 8381557 6459267 5720126 5819629 8634502 10443358 6787799 12924885 3-Cysteinylacetaminophen 8168.077 8501.285 4502.122 5727.447 7154.46 1514.499 4316.986 8120.608 3865.441 6299.165 2839.761 9236.705 2727.036 9099.145 11232.32 6336.009 10275.38 7086.675 7446.223 3966.967 8775.177 7683.118 9234.563 7156.409 8044.76 7961.016 14862.19 4834.562 7976.76 4662.98 6899.74 14376.42 14776.14 10569.39 13272.32 7673.561 7821.127 13434.48 12144.15 5846.95 7801.129 5408.047 15111.12 8969.969 5585.454 17015.29 13381.28 10396.98 7904.326 6830.483 6959.185 5970.761 9053.432 6990.135 9260.042 22087.81 6396.886 12326.36 38107.35 12393.24 15129.81 9823.176 11084.11 7574.914 13043.29 3643.114 6338.953 6742.163 10960.83 8611.245 9006.731 3729.61 6912.403 10871.67 9244.29 8696.843 5587.362 10125.58 6404.962 11270.21 5251.354 4615.971 4699.339 9413.705 11555.88 10474.13 20490.59 4852.491 4419.365 12038.25 7434.751 5200.251 8350.564 9549.751 17338.48 19354.74 14181.4 7268.627 13262.42 22704.48 37242.72 23291.58 20158.94 17388.75 22821.38 31766.03 11935.11 31554.21 15696.65 6572.414 8273.537 16078.85 30616.79 1-Methylhistidine 1032347 995248.2 1009000 1190279 999937.2 1480389 1382773 1541449 1106111 1552487 1083763 1307619 1737718 1081183 1250986 891904.1 1160551 1684721 1008917 1110898 983410.8 1452502 1430040 2035506 1024044 1711398 1225663 1535038 2457567 1629904 1276763 1434213 1351672 1356456 1391261 1404689 1181762 812636.5 1884213 1123193 953718.3 1273618 1403277 1386718 1327060 960942.6 1155242 623915 761119.5 1085986 1538329 1050315 1542726 905313.7 1027236 1070579 1615492 594327.5 1850512 1215754 1260974 1218524 1210110 1277099 918968.8 1470841 1371941 1012974 2117302 1058710 1414242 836669.7 1356473 1274868 1299929 1484330 1084342 739801.9 777908.1 1151512 1182986 1200989 1066452 1037546 995790.7 1431309 1104017 1462932 1591863 838720.8 1335346 1432717 1518974 1644001 1022335 2045372 1458499 2010588 1820515 1545606 1482786 1023646 1938932 1142874 1284213 1502933 1268409 1523854 1322348 1960527 1553192 988423.6 1856669 4-Hydroxy-L-isoleucine_2 13078.93 14389.75 7800.52 12570.06 16155.27 14110.17 15301.88 23534.93 10400.35 13066.11 11118.62 14549.94 21325.66 17674.38 17838.11 15023.47 13182.58 17830.89 14357.49 11312.46 21938.87 17976.76 23120.73 25443.37 14345.17 16608.69 13386.12 18329.47 24868.7 17385.26 26407.31 20241.65 24761.19 14408.58 14597.2 9836.034 16764.23 13178.92 18872.44 17266.58 14696.44 32208.23 30392.75 15305.92 10338.06 23247.06 25983.22 13452.44 13336.75 21277.53 50302.58 17308.77 14601.36 12453.54 15927.99 17179.66 19783.97 11306.92 25067.92 18034.62 9762.02 17052.71 15463.06 18202.13 31979.03 8468.914 12315.56 14530.34 16392.69 12524.47 29690.41 14719.7 14818.87 13116.89 11949.36 10117.17 12634.84 12050.77 9920.672 15005.62 18655.92 9777.741 22368.92 17317.6 26311.08 33750.06 16501.79 10448.5 20625.28 21061.29 16930.84 20019.61 10132.07 13801.55 16234.65 16915.71 21020.49 13700.81 17536.33 10104.73 12114.68 16373.91 13950.97 16966.43 11392.95 10698.3 12163.22 20608.9 14176.78 15149.32 13109.96 31765.08 17687.61 Ethopabate 11050.6 18649.09 3947.097 41302.7 14529.06 115148.1 19090.84 57779.39 3388.858 157874.8 12686.01 24862.12 203354.8 2424.826 25261.15 42900.09 44290.32 24331.99 7053.755 13935.96 39781.87 33607.15 19747.75 160295.5 35998.4 69306.92 45135.93 57613.65 41750.43 95533.59 113550 2568.287 33191.1 66290.18 55267.44 121179.3 64372.87 28481.36 128280.4 8845.711 18407.27 54897.84 209051.1 13944.17 22817.25 78976.24 136858.8 32509.16 35249.22 35474.44 42491.46 129333 50667.15 14324.92 57015.48 73862.38 129872.6 2460.444 66926.29 66896.93 12351.65 9457.772 68993.81 26565.47 28009.73 6918.282 17523.02 14873.47 36529.54 94673.22 23909.99 26308.46 91326.31 68142.72 8728.531 24694.77 17603.94 45130.34 26303.08 34252.38 52833.48 22464.46 14175.23 21459.32 46680.94 41174.5 11322.89 9310.403 44257.58 16636.81 71185.64 35081.82 34757.37 37098.27 29619.07 13350.85 39233.02 43552.9 53543.45 11215.59 9411.03 70164.37 17886.36 22934.24 35933.66 9373.97 10431.44 73944.21 31481.43 41813.83 155443.5 75473.12 36518.39 N-Acetylornithine 175936.8 169651.7 125469.4 320567.2 201723.1 460746.8 230984.3 280116.1 194071.1 279617.8 284047.2 133221.5 437651.5 2185193 357669.6 263593.2 381586.2 375115 1434336 191101.3 217435.7 315411.7 124764.3 445497.2 180793.2 410989.4 147588.7 285282.7 149214.2 1278071 465472.9 792719.2 434103.4 422599.4 266074.3 215170.4 147690.7 93048.01 112335 285231.2 202075.4 162332.2 317718.1 267295.7 198483.7 864928.9 320994.3 192628.5 120796.2 156153.8 143355.7 1620535 267762.8 205810.9 357067.4 169384.2 110277.1 262605.5 394881.2 301817.6 193824.8 309751.9 471636.8 126836 76193.24 337475.8 72071.65 238150.3 116082.3 188332.1 300899.3 69789 252013.6 262400.1 217946.7 203141 701151.4 127846.1 113726.6 211835.6 714177.5 399783.9 195952.4 113761.2 370349.7 1470228 348773.9 217670.7 254204.2 161983 1798847 243335.7 214601.1 293305.7 203615.6 128551 922503.6 273373.3 127731.6 294333.1 231123.8 448137.7 346916.6 189362.7 222324.2 267253.3 179408.6 227224.2 252106.2 493585.7 667336.6 620038.5 347697.2 2-amino-3-methanesulfinylpropanoic acid 1871.441 46.93465 191.1463 828.6968 844.7549 599.0762 332.4517 208.3287 281.3843 124.1196 975.1305 294.4457 655.3204 335.1408 366.6303 86.80106 44.91099 259.72 126.022 131.584 94.77329 677.4827 376.6665 199.7149 481.0944 776.9574 82.73724 56.2555 80.81125 382.899 162.6996 544.5998 505.5549 593.1557 273.722 147.4107 111.8849 125.1801 238.985 239.6387 142.5948 94.52168 212.1514 391.6597 200.7095 94.49867 273.4529 340.0812 94.57139 492.2506 438.8979 133.0762 189.5132 525.6897 77.24992 408.0229 364.3621 111.5838 1854.631 337.1875 110.897 182.7033 150.2613 249.209 336.4277 312.7198 93.95693 272.8472 598.8356 178.6549 44.09813 658.1557 214.1077 109.0471 83.65837 309.8378 190.8332 92.58508 182.6451 399.3368 745.6059 181.3097 209.5224 128.0773 1387.99 259.5488 280.826 27.92911 84.52187 294.9401 238.8846 369.5193 741.4845 904.5702 1699.952 301.8692 1671.822 467.5387 319.8508 180.8099 223.0162 740.3727 359.1498 131.7648 150.1655 81.63149 56.1172 47.86522 42.81191 267.5917 196.684 469.4047 877.6429 4-Nitroquinoline N-oxide 20138.87 15650.83 22580.8 20938.83 19371.78 18511.68 20521.3 23543.95 11203.97 12764.05 14284.91 19898.48 16216.61 12878.4 22268.87 14569.16 15289.1 15556.03 13433.3 13194.68 19276.33 20198.91 17431.48 10757.92 18488.01 13510 10217.88 15324.43 22423.19 13003.97 20352.25 25809.86 35111.61 13816.91 12271.45 11784.35 10514.53 8901.035 12721.2 11192.52 8671.107 8275.136 11631.13 9630.686 10988.6 11871.86 7267.884 13247.98 6981.165 9041.771 9059.918 8546.479 10443.67 10031.23 14841.66 21578.6 13088.88 12799.08 28605.41 19031.15 13928.26 14850.91 15108.73 10770.42 11815.97 8933.893 10891.58 15592.93 14382.55 12738.25 9968.218 6864.751 10451.1 14141.17 9958.942 10051.85 8943.401 10303.32 12954.31 14212.83 7793.978 10746.66 10047.24 8886.934 10656.04 11957.79 14003.45 7112.634 9638.881 9976.184 7160.028 7777.308 3262.887 11147.54 10840.65 10625.34 11605.96 5691.725 12148.58 8677.969 6608.884 7893.116 6970.903 6392.685 9338.737 8473.223 5759.409 10111.09 7446.479 9301.016 6586.357 10894.09 6793.879 Isopropylbenzene 76406.54 73720.45 84995.57 80515.28 81637.03 78479.61 86239.82 73859.97 71500.68 72155.41 72126.85 80426.06 78672.16 79085.34 82150.02 72172.47 74405.21 71938.94 69705.95 66617.68 73412.42 83388.81 76805.37 66929.37 76935.47 70383.49 68477.71 73815.7 75146.14 65897.91 71902.74 83448.75 84626.35 66910.37 62749.82 64377.36 66747.99 60939.48 57762.17 65724.77 64703.21 67963.59 60940.09 62936.65 72322.72 61201.07 63217.25 72417.72 55632.04 71134.8 70397.88 65604.43 73047.86 72143.34 69015.58 77175.27 63168.35 57968.13 93009.37 68365.41 75186 67942.36 60680.65 55908.92 66650.27 66350.09 64187.29 72961.75 56437.93 59622.33 77640.87 58446.17 57088.33 59261.48 57327.5 53760.34 59082.03 63200.68 66406.64 71747.26 55821.74 61750.45 60057.72 58224.79 64203.68 67338.69 56345.62 57963.23 59187.42 51121.23 45894.58 43619.16 57701.05 63396.47 64264.74 64688.12 65030.08 67224.35 79725.45 64030.26 74194.47 67353.01 62900.57 69918.35 66277.18 66561.78 68642.32 72856.46 68244.88 57360.16 63983.28 73459.61 63635.92 2-(1-ETHOXYETHYL)OXY-2-PHENYLETHANAL 261788.4 240178.9 276574.9 272534.7 258494.2 247270.5 283931.5 249138.2 242847.4 247404.4 246218.5 289834 273871.6 253119.1 283235.3 237269.4 245912.7 235667.7 227997.2 228521.3 237884.4 279672.5 262292.2 234263.5 270882.3 241960.1 238651.3 254746 263499.4 229339.4 230344.8 274938.7 265587.2 209803.9 203270.7 198731.6 213586 199808.5 195370.1 215302.3 217338.6 225649.3 194911.9 215819.3 229774.8 219062 214399.6 240878.6 211714.8 217082.4 237563.7 199111.7 236358.8 221774.7 233888.5 268204.6 218918.8 211613.2 320682 225841.5 237096.1 228423.2 188161.3 190149.7 211049 202067.3 202887.9 236339.9 192211.1 182561.1 268162.6 200372.9 197271.7 194084.6 209661.3 191162.6 201096.5 228945 227125.7 236734.4 191265.4 199369.8 206707.5 190643.8 227256.9 240008.7 218509.6 228852.1 248221.5 217969.3 211232 212201.8 196171.9 220573.4 224394.9 228101.5 220873.8 224651.5 232998.3 200285.7 229160.7 221210.9 190297.1 221388.4 221020.8 218435.5 218021.5 236861.3 212721.6 184837.1 207320.6 236722 216973.3 Carnitine 4308674 3757169 4228083 3682216 3564491 5969093 5518959 6303878 3963892 4879088 5147920 5275685 6838438 4194222 5352985 4426436 5595560 5060759 4940529 5219205 4627435 6149155 6181450 6183022 4448442 4744488 4512117 4786440 7248817 5287753 5817514 4653411 4566773 4839243 5956875 4579161 4459500 4954877 7476540 4121906 3275834 6322740 5399732 4621177 4635951 4961491 4689288 4756420 4911057 4347989 4755551 5548748 5357539 4989512 5001271 5208931 6044098 4524039 6919143 4796605 6572154 4230606 5030602 5082253 5333772 4066571 4770956 5299957 5554152 4498881 5311816 3316102 4528081 4674225 4389142 3825143 3519157 2741747 3564268 5553101 4234757 4393264 4875632 4937398 4407591 3678700 3842179 4022126 4485143 3950233 4890448 5042623 5974534 5088145 3471278 6620253 3727522 6087517 6533364 5071324 6838417 5072225 6211970 5797922 3730895 6018156 4978366 5856393 4661014 4637393 5482339 3381719 5447541 MMV676881 605.706 155.2325 180.9873 40.64997 17538.71 126.9072 104657.6 15134.66 19388.03 132373.5 189405.7 353.9272 200.4123 1006.448 77.17738 15414.72 116658.4 123382 2300.03 39040.02 10044.07 298.2486 94.87763 151092.1 405663.5 972.9521 3229.928 4286.577 243.3156 117.9054 777.2036 113.9068 83.93124 3967.657 3135.453 63.51717 43306.31 3002.049 213080.2 3862.933 259460 1761.9 53435.69 188.0075 97322.79 881.3793 279.2457 110933.5 1016 110772.7 508.3977 140.3402 3472.999 111647.4 79.39232 987.8943 289.3254 55.0658 48.35277 14420.51 175.6177 62.70205 90.92179 110.6834 178431.8 20136.77 95659.23 536.1048 29.68197 579.8626 46150.01 36851.01 455.7816 29.55798 14.64464 84448.48 31420.91 25.43068 132483.4 168.9625 196.0548 12.56558 9.767076 81.22374 32.19524 34092.98 11500.8 31912.11 805.0455 109.856 415.014 6.263655 102.0866 334.7927 128046.5 13.75487 1095.496 72.94012 214.2591 9.108744 145718.5 21.00724 105932.3 15912.72 115596.5 15943.1 38335.89 90.59082 67388.27 28752.17 443.2965 150.8194 57.08703 gamma-Glutamylthreonine 746347.3 797230.9 958819.2 1080433 1090689 726549.1 436235.4 570246 1229028 579135.1 633469.1 977156.2 1127006 508587.1 802168.5 975744 531544.2 688907.9 480246.3 1031976 1391762 1305946 1136873 540624.4 1363157 495880.7 849256.5 1238168 980001.9 760855.7 1139538 1302258 1012305 969191.3 897727.2 656847.3 821803.8 408333.3 833881.4 579953.1 819433.2 796960.6 920465.6 1271462 595908.6 214566.3 1335526 608147 480016.3 654722.9 1008357 582131.6 1098021 520957.4 906675.8 1325045 1125136 1090400 701.527 2039023 981875.6 687537.9 550250.6 843033.7 519314.1 946140.2 571208.6 637642.4 845420.4 597593.4 591979.1 560250.5 618941.5 358173 346314.2 296370.8 554896.2 675485.8 430701.7 792686 431244.2 625512.9 618432.7 826506.3 1160633 434184.1 1051556 944266.3 1251721 860150 587058.2 1216205 467228.1 1214420 673506.5 347.2693 907419.9 1156495 1248609 655600.3 677070.3 1439231 560610.2 920893.7 666041.3 696063.5 677408.5 966454.7 772206.2 827452.7 1338272 1261600 982831.8 Piperazine, 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]- 9195870 9046421 8963648 8691112 7600536 6371311 6526889 7032084 7820285 6047835 6680462 6104421 6995251 6081616 5981378 5853368 5991589 6115070 5011265 5746497 7579343 6771956 6484592 5279733 5384514 4492953 4525906 5755591 6872635 5797461 5608056 5485489 5751255 6589756 6381406 5382073 7184997 4475503 5137924 5237311 5325864 4984049 5484942 6050315 5849220 1446560 3848418 5029832 4403574 4412976 4572837 4229363 5828528 5160492 5093860 6629295 5878156 5726332 310.0213 5689677 6633488 5411584 4844527 5355183 7741397 6091067 6550252 7156257 5829191 5740593 5633307 5712110 5620075 4878658 5278728 5526404 4883904 6170739 6393581 5699965 5506944 5530399 5583592 4962793 5274113 5957767 3876272 4796510 5669223 4480281 4717281 5180113 4800098 5545872 6131808 184.0141 5069708 5758383 6026087 4420324 5641597 5837317 5177079 5710691 6243731 6023237 5743941 6157501 5974219 6159917 5992621 6467264 5839603 2-Methyl-6-phenyl-4H-pyran-4-one_1 45314.51 40413.02 43578.21 47455.69 45058.29 36686.16 41185.95 41891.78 41820.2 45897.22 44268.53 45820.17 44112.13 44615.4 57710.27 41273.94 44817.66 42901.43 38793.14 40823.08 47411.1 47714.58 50030.74 37345.11 41288.18 38975.21 41922.24 47269.4 47337.75 39991.74 37679.05 42329.83 45505.17 49305.65 39320.43 37975.46 49486.45 41627.75 34719.2 38525.16 35826.38 43422.6 33758.6 39582.09 41696.77 38218.61 48659.64 53360.37 45911.33 37798.16 37018.45 32511.67 39552.28 37540.14 36944.03 45923.57 40908.45 37385 3459.143 41244.5 41798.88 41370.12 32082.82 36914.06 42884.58 36653.99 39426.55 43410.03 40203.54 34371.57 29218.87 35607.48 35769.86 44873.37 31404.85 31656.18 31263.27 37655.77 34552.85 57720.37 39221.19 39846.41 35917.74 32102.71 42296.71 56995.88 38782.59 30808.57 44962.64 43830.51 45785.84 45830.4 34129.73 38749.18 42022.57 38227.7 38543.54 38597.64 39840.23 30957.87 44093 41472.42 37780 34680.45 41465.06 39165.44 38260.19 43960.14 38911.92 34689.44 35183.09 38562.12 39780.21 3-Indolepropionic acid 11434.58 8702.102 11029.36 7861.064 9146.986 6531.728 6486.049 7436.988 8466.291 9132.348 9054.38 10126.58 9775.628 9639.738 10327.47 8616.542 9759.854 9367.363 8211.738 8712.201 9713.597 10967.1 10559.8 7660.837 15081.2 7712.504 8905.789 8410.513 9331.644 7736.532 6859.328 7805.161 9363.366 13652.89 18461.24 11909.65 4693.473 5527.631 5907.576 8203.413 5857.801 6573.181 8251.381 6980.501 8102.032 5351.136 5673.744 8611.608 7291.984 7062.941 7570.418 6570.895 8263.819 7057.716 9184.951 7561.135 8113.321 6659.792 913.2039 9354.242 8875.914 7585.533 7633.744 5948.247 5722.177 6941.611 6128.203 8582.094 6607.538 5629.164 4404.547 8390.068 6632.691 6723.735 7514.32 7847.55 7369.605 8220.385 7268.796 3204.838 8201.671 8271.446 9156.422 5961.789 5558.436 3283.716 7223.407 6991.702 10699.63 12210.92 13635.91 14234.47 8563.277 8310.379 10238.99 7861.219 8919.235 8094.303 9862.854 7068.196 8692.373 7783.217 5957.021 6787.655 8480.696 8905.649 10892.67 10757.01 11235.59 10297.94 8331.792 8866.149 8031.226 H-Pro-Hyp-OH 63465.35 80220.6 54068.81 63805.74 112167.9 47354.77 65568.57 72412.34 67773.54 97000.1 40927.8 83077.83 80319.65 136283.1 73488.4 102642 92657.05 90919.46 72572.87 46046.53 104018.5 98502.86 126433.7 70867.46 71671.09 91734.93 83960.11 123813.5 146866.6 42776.18 129735.2 130938.7 61852.29 99663.3 94741.9 66576.46 87694.8 56322.68 98207.21 64528.26 56520.95 67293.11 53468.67 79267.12 65766.89 148881.8 143684.7 105805.6 73525.95 128394.6 127868 36095.82 76281.09 47353.8 84394.75 80327.49 100908.5 56293.94 12271.72 72172.18 139431.2 71581.49 54795.03 52935.53 86768.38 82577.29 80249.31 96038.03 92241.21 92734.67 145885.2 112662.6 128917 123624 89232.97 63459.37 83565.27 66019.02 58925.98 69777.46 100563.3 56231.01 38162.31 60691.14 87028.88 111761.5 92647.1 53835.54 80305.97 122339.3 44741.97 94435.1 81546.9 82130.26 139906.1 113029.5 109988.9 110146.2 123880.4 142159.8 171326.6 63886.13 101664.5 71989.77 75283.2 112761.9 58217.27 115431.1 62764.92 57567.06 51971.08 64143.99 122953.3 Aspartic acid 405.2392 328.2718 494.1804 183.6118 271.1829 162.3829 160.7909 414.3942 224.0579 222.3572 290.6642 267.986 399.6076 363.2405 417.5446 378.3672 228.0106 368.0801 446.762 425.0123 188.1092 128.6495 555.5815 434.9307 425.2307 175.6603 219.5024 356.0801 350.44 522.5738 240.6734 277.344 419.2698 199.162 491.9813 297.5154 140.8124 93.61552 216.1415 299.7543 338.062 534.1996 223.4852 251.489 250.8319 85.88496 219.9994 282.1774 349.681 366.0651 559.5986 520.9307 883.7004 372.1814 597.5574 82.69695 517.4121 662.419 3347.06 606.4354 311.9694 853.0598 568.3995 125.7006 183.5141 677.2247 316.5943 931.9274 1975.911 1106.589 517.7605 2605.102 1526.094 1331.193 1702.113 2166.629 1466.984 172.2432 199.773 213.586 1276.466 482.8467 738.5245 156.6276 204.693 385.7239 224.8463 358.1956 608.3944 591.4943 361.4109 582.5414 706.3692 637.6132 88.07051 327.0929 510.71 1124.551 438.5821 416.7464 210.906 823.1811 514.3999 796.5152 113.2481 450.2089 285.6501 321.2477 273.3029 160.1153 99.94426 429.66 836.9133 Histidine_1 114776.2 103260.3 105105.2 117908.9 95600.45 99177.45 111164.4 99054.06 97052.78 106959.1 109561 118687.8 115892.7 116430.6 129321.9 111478.4 102298.9 106199.1 116627.6 113267.3 124540.4 126946.6 128260.4 96256.16 128987.8 109549.1 108970 120816.8 113469.8 106830.4 97854.16 110909.2 103392.4 90275.76 96902.32 116944.4 109320.9 91059.08 84538.96 104998 99742.79 131646.7 91203.96 87563.88 100008.8 62074.06 92883.73 107800.5 97690.27 110025.9 104031.4 88432.29 104420.5 104735.4 100098.4 110915.9 91431.52 111247 150008.7 96030.29 107087.4 106899.2 96442.14 83381.59 113023 105915.6 112684.4 160606.4 139709.8 112926.2 129112.4 138341.8 126889.7 123927.8 140664.6 130355.9 127741.2 137303.8 138182.8 114802.5 126555.2 121894.4 105665.2 89013.47 88318.08 92535.42 84434.66 94611.95 118761.3 106136.2 88920.72 98504.54 69574.21 93457.96 88532.97 149295.9 93389.47 98487.18 99492.37 82331 102094.1 92965.86 91565.19 94585.66 86450.68 91080.88 113201.8 119147.6 93606.78 78000.09 88713.13 84718.66 83020.16 3(4'-Chlorophenyl)-4,6-dimethylcoumarin 54577.1 22047.94 21980.56 27460.52 28685 23286.42 21533.19 17113.32 30151.07 39045.68 40501.79 28444.6 20957.2 33281.16 16481.91 19298.97 25778.27 23001.42 29694.18 14379.55 16906.45 24937 18536.68 25317.45 184386.5 34713.63 21162.33 9559.882 31100.21 38487.05 8578.208 6368.802 20343.87 15001.15 13648.95 11139.89 7049.358 29439.5 10268 19685.73 7427.079 10170.72 7229.315 5216.469 21028.6 9583.709 11297.21 33458.69 31058.64 22546.07 17124.05 27087.99 16559.07 31347.42 16896.81 9985.403 16126.3 5222.041 237.1087 14261.82 17092.13 13919.36 9825.362 16261.35 24391.57 32319.53 13740.58 126136 46925.36 26508.72 16069.57 73677.67 73387.69 43540.14 29069.35 51544.39 63610.47 26845.44 22719.46 13934.51 36837.08 29198.09 20445.02 8956.992 6888.57 13390.58 16598.91 9924.919 10929.77 15821.19 34910.69 5790.07 24058.58 20804 24579.56 21364.22 18493.63 5776.118 21094.03 8372.348 27352.03 6242.627 17378.82 16296.31 18237.29 14657.25 12040.47 12672.07 6998.004 18594.32 19670.63 20679.01 17301.08 Nitenpyram_2 43042.96 41689.78 53639.29 39055.55 34125.35 29234.95 11543.41 13529.75 24373.89 14276.57 20568.5 34323.19 31174.38 12726.31 21675.3 21097.2 8427.716 18600.98 12918.05 26532.77 24345.05 28074.04 20385.59 11284.94 45578.69 12026.78 17208.61 24668.74 25795.67 16525.19 26117.64 35994.18 36223.78 23294.39 17126.96 8393.664 7791.325 5395.608 5963.869 14057.37 15179.59 16942.85 22568.83 30897.67 10627.37 1012.955 4921.8 8079.592 5041.097 11553.27 26503.37 12052.55 24612.95 8585.426 24845.07 28233.51 28439.11 19387.19 86.89661 2952.688 19523.28 23794.96 14979.5 27488.7 26751.98 129060 81523.04 106240 339305.3 326348.9 13210.64 406739.5 466447.7 270002.1 319638.2 216694.8 608330 712983.5 389783.9 17445.57 159869.6 43691.25 41389 29842.72 27257.52 10584.9 640.4537 17580.58 24475.54 19455.74 12363.69 23195.96 13567.28 33683.8 14781.28 11692.1 26128.04 25008.07 32756.93 21141.59 14331.12 32123.55 10550.33 31315.54 15048.19 15378.48 14140.33 25871.73 22524.27 19584.87 32515.08 21130.91 19955.34 Citrinin 12759.57 9862.719 14893.34 12698.6 8684.757 8326.875 10449.37 9318.723 11924.24 11772.7 10208.87 13284.07 16145.14 11430.16 9324.374 9026.311 9968.262 9450.884 9586.895 7667.875 5411.671 12137.27 14080.2 11315.07 27889.25 8272.686 11610.61 10151.11 16623.54 9311.966 6935.678 5589.451 9827.086 13223.19 15734.12 20162.78 10899.1 9675.611 7881.368 12299.09 12151.96 14329.37 8981.378 7841.67 15196.29 13424.51 12348.19 14303.7 12640.29 9946.749 17542.05 17955.11 17469.93 13213.71 18923.09 7676.413 19974.1 8974.574 6607.526 22081.24 23815.24 12602.89 13815.38 8293.041 9260.782 9505.359 8819.871 16272.42 12006.57 7195.508 14493.58 10425.05 9911.454 11191.16 15584.52 10302.86 8394.146 9609.102 8552.089 12649 13802.74 10767.25 10804.16 6457.022 7159.888 12533.64 8207.889 17321.87 9435.678 10008.12 10745.7 7426.668 12606.46 10479.23 8492.354 9824.578 10345.33 8241.265 19349.57 12047.55 10636.55 5912.568 4776.759 11061.82 7250.36 10398.17 9283.931 10441.79 8378.82 8463.161 14609.62 20188.85 10771.6 2-Methyl-6-phenyl-4H-pyran-4-one_2 34282.29 26447.13 25183.87 31932.63 36912.03 27431.6 22866.96 27503.13 32514.89 34955.65 38624.73 36302.76 34387.16 39778.5 36435.19 31830.13 33751.37 35090.05 35156.97 29413.21 31135.48 37113.92 33230.37 28346.92 47146.02 43884.3 32632.56 29930.87 40521.75 34448.36 26412.19 31943.01 40539.65 48521.06 35758.29 33046.56 33282.35 41334.39 23677.69 41977.33 28081.59 35818.2 36894.3 37988.38 39472.86 52501.22 58575.4 47819.06 48785.51 39313.9 42221.49 37734.61 46857.9 44024.38 47483.24 54146.48 48336.87 39211.57 96886.59 62637.99 48295.31 48015.42 38053.23 32618.27 27563.61 29895.39 25779.03 29084.51 32633.12 21247.4 28922.22 25128.18 21175.69 21627.13 19347 20323.32 22554.37 23511.25 20592.43 39997.4 23215.72 24139.77 25060.25 24866.04 39018.61 55291.08 48584.66 28490.57 38865.77 42662.35 48930.85 40694.1 39089.7 45222.02 43917.28 44414.64 48922.59 35709.84 44325.33 35514.1 47575.38 43289.92 41947.59 45288.95 39333.18 42204.19 38731.14 44840.47 47391.86 50586.78 52707.22 55962.75 46373.36 Medazepam 2511.473 3179.436 7454.169 23364.04 2620.895 31420.13 3773.617 3111.971 4260.183 20956.58 3212.264 7285.394 7450.022 4170.191 2181.54 2636.477 6712.904 12063.73 3392.117 3198.478 3137.579 6757.972 4339.268 6546.206 1192.752 1855.311 4401.232 6934.452 2294.167 9054.473 13079.14 4150.736 1996.252 2629.392 3299.467 3735.441 14544.86 7296.587 38868.95 34205.54 35879.84 18697.39 8332.438 13243.09 10607.43 5777.315 5923.61 1080.019 3276.25 6490.345 4153.351 5657.688 5171.546 2797.539 2665.572 2454.233 2416.951 6846.885 16273.63 5221.607 2088.125 15959.04 4113.337 4768.557 6166.751 5647.423 3840.302 3528.955 2931.319 1492.565 5192.958 3115.418 9990.118 4018.473 3620.335 10865.04 6262.532 3298.278 1202.387 3494.616 2842.66 4721.69 6236.829 1968.526 3772.368 7213.07 13571.97 3852.961 3400.774 3502.699 3151.655 1918.326 3883.497 3065.199 2592.022 3269.363 2077.505 2706.458 4074.826 4113.232 3414.472 2604.072 4222.679 2985.354 2392.972 5380.685 5302.801 2405.325 1899.666 3152.178 2090.897 1820.126 5186.446 Azoxystrobin (free acid) 781.0399 22604.58 28772.37 2460.879 915.4959 2173.015 3713.632 5288.193 908.7785 3837.148 3855.594 4411.374 34288.14 4231.387 26320.14 3205.617 3104.665 5733.665 5153.444 1103.299 2264.033 3554.325 26538.76 2525.659 23978.54 2093.238 2441.293 5170.078 9547.108 3000.41 4563.94 655.5085 22678.26 18902.07 19531.38 17049.75 2338.848 2809.605 3027.769 4439.171 7169.107 26006.11 2824.044 2306.068 6498.92 1460.319 5211.054 3335.082 3489.076 2227.358 2487.321 3139.052 21587.98 2870.403 22256.1 1181.855 2086.57 1118.506 758.15 3042.315 23110.4 22518.67 10049.43 2445.057 3134.542 905.1637 2292.916 2943.31 4984.242 3118.662 3276.499 2225.614 2619.653 14259.2 15430.37 3111.768 414.1904 1968.402 1446.709 19139.34 16157.4 19516.21 18963.29 469.8565 632.7607 4292.435 1515.636 2069.995 2786.036 21865.51 2420.419 526.1221 3490.664 5043.02 3460.029 3648.87 2360.341 2152.463 5711.104 13876.36 3822.288 2401.124 2766.414 1987.784 640.0004 3696.956 2848.956 24750 3468.982 992.4437 4041.256 2055.196 21769.54 alpha-Hydroxytriazolam 6360.591 4566.671 6812.727 6238.769 4494.653 7337.504 7041.773 6507.076 7261.144 7919.944 8198.48 7539.201 7883.449 6605.316 7138.15 5103.634 5814.673 6433.2 9518.771 6606.322 6415.465 9563.891 7404.117 16032.83 7300.153 7001.927 5879.664 7226.384 7006.007 7329.077 7973.275 6954.656 7639.41 5665.713 5880.765 5578.778 5273.177 4724.444 4106.138 8179.473 6992.303 6335.615 6089.152 7765.357 7760.804 6583.975 6611.837 6752.167 4624.612 5439.508 6762.14 5467.89 6188.044 6029.642 6551.257 5285.084 5474.681 5618.349 3.41731 7008.181 6555.008 9290.938 5752.895 5072.244 5334.908 5658.371 4924.058 5625.133 5009.476 5067.654 6700.13 5035.656 5294.206 5695.532 6236.687 4629.185 4552.993 5527.791 5080.332 5645.064 4634.892 5027.254 6075.48 3935.169 5617.817 7159.015 4169.129 6399.93 7684.282 4952.396 4989.391 5134.278 3839.108 5920.513 4774.37 7035.234 9102.192 6018.123 8765.909 5485.663 6810.033 7040.562 5190.139 7807.001 7339.767 6388.04 7287.06 8527.052 8998.678 6577.076 5210.23 3201.984 4596.028 L-a-glutamyl-L-Lysine 89087.96 92776.1 114574.4 89364.59 112353.9 137333.5 102766.7 115418 115646.2 106028.6 96572.21 84338.38 124276.8 81211.33 134409.3 116925.5 124337.5 128631.8 95545.14 111276.7 118934.9 93024.68 135289 105996.8 116821 102469.4 117725.2 96876.85 149685.3 136866.4 106495.7 96793.61 118143.4 92395.36 98490.68 103225.4 98135.46 102316.1 125553 88873.69 88689.17 107949.1 100467.9 87328.84 105575.8 99444.5 108947.4 99094.83 118254.8 101698 93271.23 122476.9 121393.9 101150.1 95612.66 122625.2 92954.75 72672.8 132313.2 102842.9 108213.8 91124.17 100778.6 108068.4 105023.9 116568.8 98335.1 87995.22 121121.2 93961.47 123730.4 87166.96 97160.81 92807.63 120101.4 107781.3 103544.6 68842.66 86110.66 119918.6 105877.7 113081.8 93475 104320.5 68156.34 116838.5 81729.19 106208.6 116411.4 92763.9 116433 82615.04 81903.15 105019.1 114766.8 101383.1 119233.1 104794.1 124696.5 99754.63 106461.1 97619.94 100435.3 111189.6 99604.3 99174.26 92520.51 96244.22 74239.36 110041 128522.2 97721.19 95385.59 Cystathionine 33263.58 12982.34 14965.35 9020.737 16892.38 12690.98 9849.683 12770.57 18968.03 14318.48 29928.54 8042.342 23574.15 13129.31 12066.63 14290.11 18922.73 21324.7 18581.15 23203.23 8571.044 28103.51 16877.53 21078.6 8473.059 12305.51 16439.07 18452.49 86319.47 11766.52 19496.99 15109.4 14760.31 10397.48 17417.45 12958.99 12172.12 7624.94 31199.97 34642.43 22081.58 42767.13 19598.2 27207.7 19231.91 67302.28 10401.78 5294.463 6051.259 10680.29 15023.12 6643.848 32979.13 14137.44 9149.216 12527.36 7521.531 22873.74 20002.11 30314.8 9366.718 15291.34 15711.41 15247.41 17294.03 30225.4 21818.68 24601.57 19495.11 7697.032 17209.65 5953.759 7106.021 28403.49 48115.47 38854.7 24102.33 6250.242 6901.502 15532.21 14986.79 18034.49 23052.66 8728.164 18212.77 41519.39 25877.07 25559.27 18087.15 8063.215 10309.16 8401.78 11766.67 26769.61 18811.75 34727.3 23765.45 11394.94 9685.821 39914.63 15353.77 24429.7 405436.9 22195.32 12389.69 15768.65 20829.74 19416.15 14832.21 22763.18 7265.675 30900 87674.3 Asp-Arg 16448.39 35721.52 33163.01 47035.89 19629.22 103123.9 18392.85 23084.86 27941 81236.05 18775.16 32329.47 50467.52 32042.64 19215.7 20594.23 44618.13 37929.39 20376.07 31531.94 21738.58 27124.52 21435.28 40620.18 15208 16916.27 30351.18 36794.25 33617.03 33215.8 50764.1 27697.51 21125.55 18149.47 22063.01 22754.74 72003.52 41275.49 147025.6 90342.29 115036.5 94947.98 77174.21 77977.76 57738.58 32709.14 39485.21 11335.94 37555.43 26865.13 29166.82 26038.57 30045.09 18880.36 28270.85 17593.02 28462.74 33708.15 47465.15 34890.19 20675.92 92728.35 27581.25 31330.28 31519.29 30065.51 24288.07 25211.72 23450.79 16103.16 48646.19 17938.7 35659.26 48706.61 25191.05 32028.12 51696.27 30311.82 13689.68 32905.09 33645.57 26644.76 65028.23 18029.89 30190.98 36862.48 59637.07 25638.42 21572.14 23330.39 22526.87 18203.33 29291.42 24089.09 26019.85 24120.45 26908.33 22925.13 30579.71 46437.71 29479.22 22452.54 23104.46 20165.87 19382.15 35440.72 36701.18 26403.11 22727.35 31392.71 20472.19 24722.75 22132.01 Epsilon-(gamma-Glutamyl)-lysine_1 293593.5 270902.7 363672.4 229535.2 286782.9 377595.5 270126.5 327981.3 371188.1 301264.5 277351.8 210333.3 378070.5 194541.7 360292.5 333025.3 304445.4 364223.1 269366.1 280722.4 340590.6 289692 351803.6 308770.1 322703.3 262207.2 300928.1 258928.3 369618.9 368621.3 321241.5 231602.1 330918.9 261926.3 281696.6 266616.6 255787.2 258991 330705.8 239889.3 221613.3 319454.7 306109.2 239468.6 301979 278730 334843.5 209425.8 321329.8 311301.9 236901.7 339345.5 378113 279226.1 291626.8 368256.6 257620.5 231615.9 394400.6 334538.2 328571.1 263706.8 300616.1 338323.2 291731 350545.9 287325 260682.3 321535.6 278374.8 401414.1 264136.9 290008.5 267083 332679 324979.3 244960.5 161435.8 231351.7 359760 284982.1 321297 266329 284135.5 210782.7 303784.8 227522.7 305144.2 317306.9 293586 320058.7 241766.2 263564.2 308054.7 309159.6 260832.8 338285.6 319489.5 328141.7 310421.2 330997.6 265655.9 302813.5 367970.2 322311.2 340335.6 298404.4 341722.4 313095.4 389227.5 351691 248469.7 270504.2 Homoarginine 483683.8 289973.2 869151.8 550394.7 287378.4 858488.7 502274.4 966597.5 911088.9 1000311 956032.3 380835 775280.1 766841.8 761707.8 782004.1 264734.7 570893.8 1242265 1475825 429715.3 367185.8 479080.6 839126 568477.2 667354.7 356852.9 598232.4 777900.3 1055181 406592.4 461691.4 578142.1 634677.4 721413.5 590466.5 540535.1 383253.3 469563.3 1127425 840963.4 2307732 670565.5 920804.7 781048.3 889395.6 372493.2 635533.6 460339.2 476733.1 644393.1 886630.5 561971.9 961317.4 715741.5 497677.9 534225 1430418 1075726 388406.9 434360.6 1077122 460651.8 500218.6 439624.4 1008325 429728.8 437564.7 743339.1 336601.1 813763.8 406662.8 410468.9 315280 595941.5 370008 861231.6 291870.8 364450.5 640394.7 886247.7 1299212 1085189 417211.8 366380.2 820418.6 286884.6 834953.4 614662.9 567759.3 1061013 724252.9 852605.8 849340 323687.7 634998.1 681562.6 886435.2 705210.7 559972.3 471334.3 760439.5 903711.6 2770784 439396.3 406309.1 1202171 675789 424393.6 592587.8 738959.5 429956.3 624694.7 Fructosyllysine 442447.6 290216.8 444159.1 446997.1 295882.4 378957.8 377623.7 637512.6 391770.7 463476.9 162330.9 352010.6 389580.9 274994.1 461542.5 352104.4 532803.5 511812.8 435486.5 320391.6 223149.6 268302 430765.5 665350.1 344663.4 273428.7 676791.4 432946 539366.9 368565.5 353253.2 324466.4 443400.7 208188.1 553955.4 424280.6 233649.2 479507.9 454989.7 204433.9 545335.8 340401.6 474583.9 395340.7 256954.6 376968.2 328674.6 304148.5 230751 253071.4 325113.5 413559.2 321023.2 342304.4 228271.9 579670.3 333282.8 580962.7 1294756 361458.2 275869.2 382237.8 342442.5 579477.2 827551.4 654023.3 639755.6 604222.2 713426 400038.8 363986.9 317191.7 358190.8 513824 636286.4 603437.5 371722.4 355472.9 441244.1 470685.5 345032.9 405997.4 358476.5 449152.2 279072.5 315920.8 220585.9 341612.8 235656.5 427507.1 527370.2 255716.8 441729.3 478641 306285.4 535431.2 427171.6 369097.8 519627.7 488410.3 506587.5 341758 328065.4 525031.4 609453.7 475825.5 557285.5 569923.8 450316.1 274268.6 475866.4 407292.3 401299.8 Ne-Methyl-Lysine 4073928 2355245 715576.9 2793786 417749 1276067 622588.9 1246878 664151.3 2988274 2526071 2315172 959776.1 3784974 3603541 3216367 1587285 1005308 1331450 3129762 787107.3 4086927 1532347 994421.9 3527822 3434831 3357460 912572.7 1142620 1214363 3067678 4189962 3693356 3356759 872221.1 680870.2 2968111 1921945 732780.1 1116208 1073998 879018.4 810302.7 1043346 739743.1 3390804 2874315 568829 2333106 2671117 4058652 1074134 955714.7 3355685 3300610 3259963 898917.7 1174024 5954279 860080 471723.5 1162867 914196.6 2014652 1263411 704764.1 1422335 3880701 880858.1 2851207 3516996 3261849 3413036 3142100 669454 806105.7 5074051 2733477 2972713 2718026 4560433 3060786 2700377 2734524 3720312 4483734 2319198 644614.6 816634.9 2619704 1129909 736848.3 739631.2 4184171 484862.1 1023666 4685926 864394.9 774215.3 697053 594072.8 3729400 992257.8 784679.9 2940591 468424.9 3500489 829249.2 778996.8 1123004 1022442 4607881 987713.1 N-6-Trimethyllysine 157420.9 168280.7 136008.1 200714.1 152406.7 233685.6 199811.5 487902.8 130940 347076.3 182301.5 164010.7 393416 161373.3 172454.5 92112.67 310532.6 283329.3 181197.1 187233.1 156844.2 179435.4 221517.7 403208.7 121695.6 324821.2 529720.1 323454.9 381791.8 157183.2 211163.2 198477.4 142996.4 223073.1 182197.8 177446.1 266107.1 204737.4 238746 149187.3 163686.5 205970.8 239729.8 271194.5 178142.5 175520 148018.8 114623.9 126930.8 159594.1 288302.7 111987.8 230079.2 145360.6 111650.7 139883.6 755747.4 166601 291417.9 191240.9 133607.5 178442.8 143722.1 203756.1 167780.2 191118.6 250484 128950.7 269931.3 132243.8 194841.6 105191.7 155504.1 180226.3 222531.8 190725.3 159584.1 130230.1 90234.8 161964.3 184784.4 174672.8 173467 144821.1 115250.2 246928.5 204613.1 290622.3 233351.8 103313.9 165129.3 130696.9 226171.9 220115.2 157432.8 1390998 222642.6 226586.3 228587.7 219905.6 198065.4 150636.5 218187.6 138057.7 165998.6 126957.9 166248 217006.8 163345.4 173689.7 177693.7 197187.4 173081.6 Putrescine 310.154 233.2208 212.0394 261.3257 312.9906 233.503 266.54 229.5582 235.049 209.5115 249.2677 284.0956 211.8001 196.7094 202.5595 227.7012 253.8094 225.222 200.3506 195.2296 208.2241 193.0026 192.9344 209.9612 425.0597 249.6302 200.2608 252.8397 197.6929 213.6201 189.9341 259.6017 294.5691 342.1808 336.0026 263.9902 296.9007 216.265 167.9764 358.0149 229.6758 272.556 344.4651 396.4962 252.6252 292.0792 284.8411 272.6856 214.444 244.5771 313.1173 312.5775 397.9865 326.7962 478.4824 301.9704 311.4711 307.448 82.13941 518.0497 421.991 516.1602 403.2501 237.7111 230.2367 260.7958 301.6598 314.6099 278.2176 293.7965 695.2197 394.612 290.026 225.4246 272.8013 218.5365 291.6667 371.6122 271.2336 382.7488 329.5537 285.1369 344.6195 229.4464 406.0447 279.3246 369.5286 318.8944 317.8294 231.1538 300.9208 322.4048 453.3055 355.6095 438.6854 403.9761 417.3902 330.2653 408.9385 361.8933 522.4307 454.6132 291.2226 545.1188 399.3631 519.1427 337.4663 507.2791 465.1411 435.2363 465.3897 645.8841 366.5388 O-Phosphotyrosine 34480.19 32799.19 17004.21 27536.13 24027.34 27685.35 17434.66 17287.48 18070.89 14317.63 16059.88 19296.95 15816.31 15580.46 39915.93 31061.15 24841.26 16045.49 14586.41 18913.41 17258.06 23181.86 15336.46 12610.47 20446.61 19823.08 29231.7 15718.73 28246.11 23480.45 9563.063 15057.51 21031.95 12931.24 10506.09 8530.508 21449.93 16420.15 17552.54 21114.32 13073.54 20192.47 13215.87 15311.26 11415.2 19376.72 8882.738 15971.17 15126.7 13763.68 16330.42 14711.38 16507.82 10777.46 11428.64 19111.04 7544.144 10549.03 18522.58 15641.39 19376.44 9958.704 8825.49 28011.2 15127.73 14292.43 22400.71 26949.36 28489.88 12674.42 21438.86 14009.68 14434.96 14131.62 8930.418 14942.33 22745.44 25282.18 21269.7 16264.17 20428.33 20172.55 19221.68 18749.92 25123.83 13914.06 26247.56 15179.8 13201.7 14902.8 16852.89 18514.54 17324.53 15614.38 21677.74 18960.46 8702.181 13168.41 13264.1 10790.07 14783.5 22582.03 14742.24 6703.313 15894.51 12894.27 11528.77 12865.54 18741.45 13313.19 21160.01 25254.67 20149.8 Aminophenazone 6124.853 13141.23 11701.72 2752.522 7378.086 3349.241 3943.432 8850.237 2294.602 4473.819 5551.148 5014.566 4259.507 10473.41 7081.932 9838.274 2796.66 3151.366 16200.14 12533.1 7333.467 3648.042 14479.42 1978.01 5884.786 10295.4 11104.43 3962.742 2641.886 8588.387 6665.235 12021.63 12392.16 5579.536 7857.847 16735.02 14076.6 6884.089 4386.479 4451.082 5524.061 16677.63 2445.059 9513.864 2212.762 5110.344 8045.552 9271.974 3493.118 14892.66 3000.309 1685.108 7303.52 10557.07 15346.11 2604.086 1968.859 11499.73 28071.23 5218.659 17085.07 14362.4 22747.75 4653.229 10732.91 2814.747 2678.902 2494.642 10704.01 4438.549 14014 7744.17 8713.311 12026.66 7306.717 4168.793 3227.058 3412.223 1052.31 4850.465 11266.72 14113.79 8985.478 5666.294 2538.343 2921.564 4898.421 7896.281 4648.786 6271.962 974.3426 4365.725 5637.94 1529.137 5289.335 4688.337 2177.691 1815.72 1576.659 3290.295 7956.195 6758.586 7882.42 8139.453 7746.28 8782.913 17649.76 22246.75 3238.303 17381.92 6535.759 8553.841 12926.79 Symmetric dimethylarginine 499282.9 580884.7 526437.1 475536.1 535155.2 605819.9 520651.3 635713.1 434707.9 441086.4 506153.2 406615.4 527549.2 579398.5 531336.5 472569.5 446394.5 558430.2 495909.4 572721.4 479571.6 519507.9 554614.4 508781.8 488340.8 422359.9 423468.8 479230.7 699188.5 529239.6 447519.7 674577.6 520523.7 440868.7 417366.8 416265.6 383507.5 392810.8 350987.3 539900.4 461188.7 429699.5 406050.3 504455 450649.3 423614.8 465468.1 430130.7 485404.8 372967.8 453657.9 415719.7 518530.3 429886 501077.8 462322.2 469928.7 407472.1 639255.6 575877.6 480606.6 566728.4 439438.2 410844.3 443813.2 487750.1 444089 454678.9 538377.1 386816.5 559914.4 427938.7 450709.7 433541.1 486947.2 499780.1 518269.4 425033.1 369085.5 561775.5 538351.4 469377.6 501004.1 483266.8 439174.5 632321.7 453095.5 422925.1 479583.5 371936.8 449482.1 371652.7 393883.6 570780.8 604004.8 487961.2 623888.2 440494.9 534956.7 451770 534040.8 518461.5 525953.3 505880.4 456672.3 461855.3 470225.7 508507.4 533102.7 521496.7 485163.6 506619.5 518098.3 Epsilon-(gamma-Glutamyl)-lysine_2 934.8758 928.227 968.9313 828.6951 1008.6 1619.827 1209.086 1165.906 1031.987 918.8092 863.185 832.3057 1139.547 464.5802 1730.608 1227.756 914.5622 1111.782 838.7217 1125.031 1275.939 827.2564 1126.727 953.1829 1101.281 865.4998 1196.765 660.2399 1015.733 901.8113 853.1378 855.2159 1212.215 966.6119 1057.194 898.799 972.4111 855.4985 1016.22 679.228 858.3157 1477.219 1142.225 996.6538 981.8088 1050.367 991.8709 959.2693 1464.768 1278.273 1369.619 1568.555 1502.8 1424.646 1147.545 1641.279 1226.578 799.1662 2030.977 1285.215 1242.035 1237.813 1045.453 1548.888 1457.531 1044.257 1341.915 1201.36 1710.543 805.8796 1182.586 664.7415 709.4701 696.3614 727.1731 796.012 961.4729 650.9346 836.5704 1179.534 927.3028 963.5392 829.4534 1042.088 780.5675 894.744 866.4453 1192.508 789.5899 1282.057 1170.915 1035.062 691.0983 854.4895 773.0754 685.1858 1178.865 1066.828 1068.888 732.6774 663.7629 789.1283 660.7876 851.057 905.2736 740.5899 821.0985 884.9537 966.0577 1259.472 882.2059 1081.078 987.0703 Histidine_2 515564.1 470594.2 492649.2 577201.7 441048.6 535011.3 581853.1 544137.6 465937.8 522145.1 509802.9 513447.4 533125.8 543788.2 595820 533233.2 518580.4 498245.4 583560.9 538829.4 574847.8 601612.3 578117.4 475081.6 549425 509594.5 521247.1 560659.5 615204.3 550581 523941.6 597405.2 529542.5 450658.2 439342.1 508133.8 478952.9 423954.3 396806.9 501331.2 473217.4 565947.4 436870.1 451437.3 457372.6 565377.3 477218.9 517962.8 452573.4 483497.6 476158.7 420270.5 471801.7 492400.7 464402.2 525482.7 440221.5 496598 786952.7 494453.4 489608.5 491400.1 418175.3 405492.6 482835.4 430019.7 412990.9 534630.9 460090.1 387965.1 659514.2 408079.3 399098.9 392371.5 433435.4 392300.8 401256.8 434178 437947.8 576178.7 423251.8 492659.3 434665.6 388218.2 448574 510434.1 429683.3 464472.1 521400.4 445717.3 393455.8 384237.2 391728.2 491797.7 469670.3 492916 504073.1 522954.8 543407.6 442619.1 531174.5 483459.8 427605.9 543188.8 476534.2 455944.8 541762.1 573971.8 478861.8 462199.2 441820.2 433344.5 416994.6 Histidine_3 112581.4 103147.6 105158.5 119283.1 89096.3 100307.7 112597.4 96330.11 90283.69 103397.4 97942.65 108741.2 109869.4 110265.4 124422.1 108432.8 103309.1 97752.78 114651.6 103083.8 120638.7 117674.3 118122.9 91403.44 96365.35 102250.1 106082.2 111795.2 110242.9 107853 99096.87 114549.9 101797.7 85702.59 86870.23 112568.7 96912 85202.2 85673.08 92787.69 97023.71 115603.9 87397.91 87706.75 93369.98 83101.03 96069.49 114616.6 87506.18 99526.57 92149.38 83529.61 93833.33 100525 92372.08 110235.6 88579.38 105713.3 201312.6 91348.56 103894.6 98326.96 87937.23 81783.05 100801.3 83918.06 86545.74 114321.2 95651.91 81794.28 116763.5 86121.59 88234.75 87049.79 91895.57 82682.59 84795.1 94576.83 96580.08 106334.6 84968.68 95803.02 84777.55 79691.32 85422.22 88906.04 85290.62 92795.3 106516.3 95893.42 80519.7 87227.68 68009.57 84406.37 82582.63 85388.52 86396.06 94129.92 90152.17 74632.79 95283.76 93249.86 79958.94 92870.2 84824.05 76718.7 98515.89 99473.24 76122.47 72926.74 83304.61 74250.75 74274.7 Acetylcholine 380612.2 409013.5 431745.6 355521.4 363466 764964 547520.5 783774.4 383841 530601.4 619446.1 436530.5 727285.4 464957.2 530445.7 355641.2 465834.3 565171.7 520463.1 582750.9 497672.3 522550.8 440228.2 619908.1 382484.6 572277.3 492995.7 594567.7 1014803 541768 551403.1 526191.8 455006.6 491152.3 542680 548650.8 427215.6 445792.5 689096.2 574067.6 436178.4 483513.4 679053.1 630670.3 492724.6 439294.4 381614.1 385791.3 372756.7 422063.6 854249.3 529452.1 567211.4 430067.1 400489.3 430559.1 767831.8 353975 700996.2 506524.2 514908.3 568760.2 670655.8 480903.2 345942.1 378963.2 371977.4 335670.5 651305.3 348671.5 447641.6 401156.2 418079.2 403226.3 505839.9 421126.8 453653.2 344540.4 313934.1 511017.8 432027.2 458217.2 498577.3 519503.1 371057.8 557617.6 477336.4 502722.8 700414.8 445990.7 609165.4 547132.8 506398.8 621189.2 352854.5 905368.5 512222.9 667824.8 767714.2 591273.7 551169.6 526908.1 613988.5 531084.8 354969.9 532373.6 488484.6 738170.1 515725 685023.8 721238.2 541902.1 521859.1 C6:0,DC AC (O-Adipoylcarnitine) 7916.916 7471.523 8860.06 3070.508 18336.54 7258.402 11101.68 9291.561 9230.145 3220.482 12838.21 8361.55 8905.703 9319.346 7856.454 7563.544 4630.197 7936.551 5510.174 9089.746 2875.203 6737.688 11434.33 9746.759 4068.558 8122.104 5598.398 6277.813 6654.154 3694.265 5929.658 11175.71 9144.592 14551.64 8164.147 6051.908 8725.534 4725.737 9803.002 11723.25 8196.623 4846.868 5713.28 8951.172 9255.906 5428.714 9255.681 8846.261 7771.012 5409.747 7009.615 5583.682 9124.864 6867.941 7938.44 6535.068 10182.87 3631.969 13335.81 6821.879 6663.525 9598.592 8785.852 4868.669 8931.544 14963.99 12584.09 8318.268 5755.483 5941.241 6012.139 7655.955 7907.975 8040.204 10783.92 6366.884 9360.378 2611.928 9122.637 5100.948 13393.58 8830.988 9268.261 7491.55 5389.086 17282.82 6366.52 8540.81 5132.11 3754.06 8313.5 15306.66 11424.78 6832.26 17605.43 12664.57 9240.422 13027.16 15535.57 11298.86 4232.397 5679.8 11173.62 6512.586 6212.462 6713.779 6819.844 5498.16 7495.254 12479.58 6201.05 12892.23 11005.15 sn-Glycero-3-phosphocholine 1314.397 2236.425 2044.39 1701.95 1206.82 847.8654 1712.696 1295.392 1418.472 2713.814 1969.723 1404.975 1514.945 2337.926 2731.188 3314.594 2680.774 1443.922 1848.54 1639.268 1398.932 775.3716 1399.796 1272.48 776.8026 1553.443 1593.184 1617.121 1161.082 1587.465 1222.888 2059.796 2786.669 3317.84 1743.527 2111.398 2609.293 2957.63 2877.412 2013.585 1782.68 2411.644 2064.986 1960.613 2348.199 944.5642 904.3885 2066.118 1860.386 1698.135 1332.427 895.0358 2240.773 2407.861 2021.725 2913.083 1837.215 1794.191 681.9239 1375.867 1620.754 2042.859 1652.334 3087.515 1873.746 2002.791 1799.544 1662.083 2411.755 1521.248 1675.728 1253.574 1820.63 1841.329 1714.339 1347.289 1647.878 1125.62 878.6272 1539.738 1519.616 1142.791 1725.406 1589.317 1872.213 1135.968 1760.374 1494.252 949.8434 1345.037 1273.457 858.6384 889.0249 2146.853 1182.501 1330.12 2367.755 1751.135 1866.31 689.997 2078.315 2821.972 1454.784 706.3713 2543.834 1405.647 1739.696 1817.921 859.9273 513.3657 355.8131 1590.84 634.5551 5-Amino-1-pentanol 2995.872 3730.348 2825.623 3432.64 3392.182 3137.22 4185.536 3940.904 3210.613 4241.885 3455.756 3636.446 3648.387 4422.294 4608.09 3924.881 4869.124 3634.08 4293.097 4113.18 3861.529 3646.802 3987.475 3431.562 4194.388 3870.032 3715.482 3523.45 3376.228 3455.228 3207.036 3987.191 4490.148 4145.319 3742.58 3959.233 4584.817 5018.444 3619.315 4171.857 4079.241 4524.714 3263.381 3455.046 4012.51 3929.224 4068.672 3348.339 4054.689 4355.722 4323.178 2943.556 3950.288 3454.505 3229.752 4880.162 3234.474 3177.736 8814.962 4234.352 3284.281 4099.894 3373.989 3546.927 3029.133 3202.946 2772.15 3236.108 3885.523 2561.54 4063.279 3145.858 2582.841 2820.241 3900.029 2807.769 3043.864 2654.232 2430.823 3277.251 3163.253 2709.819 3082.419 3133.224 2670.192 3264.947 4791.074 3164.418 3168.003 3040.582 2078.649 2472.41 3351.784 4578.614 3681.28 8033.949 3841.278 3297.965 3706.789 3049.322 4047.334 3942.878 4638.021 2510.443 3879.69 3841.076 4595.774 4854.288 3866.893 2999.674 3185.366 4111.326 3569.251 Val-Ser 604786.3 86513.26 105906.3 1128025 1096949 731877.3 306440.9 337158.8 670959.3 438279 480332.5 712475.5 87244.43 173029.6 134627.2 872887.3 354994.8 498914.6 158958.4 916781.7 991858.4 1031700 133071 356363.5 663320.3 150034.6 616095.9 1274243 651465.1 557401.7 1073061 1748245 260852.2 612906.9 377922.3 120774.8 694343.6 107955.1 583078.9 295407.4 679979.4 71526.43 945102.3 1485998 387539.5 522513.8 736679.9 392231.7 131447.8 427604.8 800868.3 365070.2 845714.8 333225.6 380033.8 1141876 884814.7 1216546 5144.438 1231043 88254.26 108797.7 470667 577870.7 289512.4 971092.7 757748.1 524774.2 1269987 923139.8 299859.8 808811.4 909487.8 88768.86 599151.6 282469.5 957300.8 1367564 723021.2 139021.8 190316.8 125777.8 296133.3 1242742 1449956 222165.2 339201.2 696726.9 1038923 85304.97 438180 1435527 293134.3 1194692 430164.9 300149.7 867781.9 1299391 972457.2 760313.1 459113.5 1588189 367952.5 679628.2 371098.7 455211.8 320183.6 184755.9 610701.5 447673.5 1020335 1090056 111871.8 3,3',4',5-tetrahydroxy-7-methoxyflavone 2689683 2626031 2694111 2769467 2771157 2357676 2558943 2607921 2531928 2597024 2517075 2571180 2610584 2559333 2837572 2335225 2653754 2457593 2306829 2393449 2900485 2859605 2809524 2335585 2397637 2286913 2356950 2518750 2662876 2278475 2359990 2735178 2450081 2134988 2091884 2071655 2377756 2057977 2034933 2068661 2017341 2034291 1966579 2177111 2343622 2212851 2285744 2504985 2378053 2195373 2262169 1996489 2379005 2285465 2119391 2525205 2113517 2105277 14649.4 2637418 2451384 2099010 1955136 1932853 2148892 1994919 1987321 2184232 1893189 1792817 2576806 1921369 1838837 1722332 1818493 1776877 1776573 2002496 1953463 2339872 1824811 1939198 2034171 1963200 2228786 2298104 2282361 2044457 2366865 2035746 1917034 2110792 2005010 2357413 2525268 2321320 2234822 2373474 2521658 1910656 2591672 2380807 2146136 2125306 2271958 2344534 2381801 2349049 2337202 2077829 2148590 2435391 2330727 Flunitrazepam 13345.64 33090.22 47366.74 13608.58 35164.58 49604.5 234283.9 55301.17 47247.56 322727.9 422255.7 40905.76 57437.96 24892.1 43158.96 45479.41 289627 283813.7 33286.41 36439.13 31171 5622.608 41013.55 338563.1 100986 29612.15 27408.27 73223.6 45214.83 73941.56 26615.55 71912.9 65456.68 74767.81 68786.54 33384.12 35640.78 23056.53 81689.22 31598.2 113755 5133.185 37575.16 67677.98 245686.5 27600.45 31278.25 292243.3 21287.17 276102.9 4734.683 43257.19 64146.73 275969.3 84431.31 25197.35 5960.02 53405.39 6903.092 38547.01 43085.75 68192.55 10029.55 24949.67 260312.7 33388.83 29752.27 11710.77 3663.794 15201.03 44106.74 33658.81 12089.91 31538.79 10813.03 26166.37 28868.28 58942.09 29472.35 32643 46945.08 36218.78 53913.28 47850.85 70289.1 37669.33 52784.07 33132.22 23489.06 36561.14 49761.86 53996.11 5613.571 14955.17 287998.2 8382.883 28325.27 57490.5 5896.602 13190.88 307360 66098.69 222905.5 45873.85 261205.4 33652.23 30386.01 61569.54 31343.86 48561.27 32957.39 13725.07 38723.05 3-Methylhistidine 154394.2 334278.7 242833.6 1153088 119881.6 1627684 684345 1145658 1170924 1847259 444640.6 459172.4 887835.4 60160.62 759928.2 122305.7 3555376 1024217 109889.6 772818.4 1164503 1915364 762635 704595 266278.9 508197.7 65224.44 339870.6 805447.3 998338.7 2494697 72836.84 439786.4 705726.6 663173.3 247757.3 906757.9 755289.3 2459956 981298.4 1470178 159981.6 153333.7 1170841 1381470 123894.1 1226699 140961.4 112579.4 1937377 405806.7 376795.6 1406881 124917.9 159159.6 90229.55 851965.9 56822.72 1777011 900285.8 374115.8 637389.1 443235.6 1819800 271892.3 1791045 949914.4 442558.3 3664966 2521882 1693109 557045 1565784 328431.3 2168845 957798.6 575067.8 136558.5 695233.7 139299.7 1248806 777177.7 1048420 1199052 110177.7 2000315 730863.1 525530.2 410555.8 1230704 1965275 487791 984070.2 2457299 260855.9 870267 1305364 1067789 1686874 771979.8 1063231 1112984 2002649 690309.6 921729.8 1763357 1130042 297104 288805.4 2317402 1994886 2304285 1341463 Gabapentin 10938.9 12800.21 14461.88 4990.333 9346.896 4814.205 23817.55 28239.84 13052.98 12916.04 22143.98 8136.99 25284.04 4269.894 10663.77 8626.094 7314.988 19163.84 8419.895 22009.02 5240.935 14694.86 13719.25 25536.09 8313.943 9826.674 9423.99 15116.59 64186.38 3861.491 13577.01 4858.782 8806.649 11488.67 24515.25 12025.05 7418.55 5910.322 11134.23 6318.539 4665.702 16411.51 20405.91 7254.385 14600.07 7854.118 9609.416 7264.346 5854.645 1844.366 15853.41 2671.048 17848.4 16005.59 7880.868 9001.638 46162.3 6637.672 16128.97 14905.35 19956.84 6763.056 23702.14 6217.71 10872.6 13824.14 11018.92 13442.74 40265.24 11176.36 9107.721 1761.202 11857.08 12709.66 8531.609 14876.56 6899.107 4548.035 7252.086 7246.423 17708.08 17530.51 20726.09 7064.666 11026.27 13981.66 14586.16 14290.8 14872.34 1884.302 3233.439 32193.11 28038.59 13576.05 6818.861 46316.19 13193.17 31689.25 49141.09 7085.865 20082.26 13311.59 14478.01 16507.91 6199.453 18562.44 16052.69 16513.97 17004.44 22871.39 2812.818 13040.78 12102.24 Baclofen 15548.93 16021.73 11763.7 15062.56 15513.7 23729.91 11193.36 15342.54 17332.97 23849.69 13887.19 10393.67 19772.47 23218.72 11434.27 16710.38 59561.63 17731.81 15457.04 15290.14 16652.01 26695.31 13144.69 14940.61 15543.02 9908.294 8872.041 12094.15 17873.85 15464.73 41496.72 16198.93 11492.37 10546.9 11842.28 7896.804 15813.11 10994.02 42412.9 18413.49 21418.95 12966.17 11839.38 21130.22 20162.08 11572.31 19959.15 7167.32 8917.069 28834.32 12570.56 10721.03 21605.37 9439.101 14318.75 7413.753 16522.87 9847.872 68222.53 16631.69 10248.8 16498.65 8626.324 20057.07 9461.764 18383.7 12145.55 9360.99 46626.47 29645.3 28087.06 9652.025 18076.25 10814.93 26175.36 13413.1 10163.42 5864.268 8080.452 8918.616 14771.12 13113.22 16450.03 17537.68 9501.268 35995.47 15018.71 9997.743 9076.337 16595.18 27982.52 7486.434 10998.96 36017.21 11226.91 13473.25 16114.74 13061.41 21237.67 10975.62 14707.61 14042.44 27698.23 12316.32 11575.16 24963.43 16167.95 10849.92 10240.84 38944.37 28958.98 31226.76 17711.24 Histidine_4 22117.41 18772.77 13207.33 21699.48 21355.47 17191.09 14714.12 17954.85 14682.81 16526.62 19030.82 16947.23 18717.71 22093.36 22158.52 18567 17886.65 14461.06 18986.99 15598.03 28295.33 19039.4 16479.87 9898.406 20905.67 14892.99 17732.54 13730.1 21488.13 15099.03 19709.76 17193.41 18791.37 18332.97 19939.22 27015.54 31787.07 20483.13 25710.89 21909.4 16833.33 20329.37 24431.88 18019.77 19575.84 21333.92 17760.4 23961.4 24090.83 18497.48 18328.86 16391.62 19726.81 19839.32 18265.36 21429.02 18259.4 21375.17 35778.68 15701.48 19238.35 14846.91 16083.74 23286.6 16243.65 16592.81 14334.54 27460.96 25333.72 19090.68 28124.71 20370.42 22719.7 18787.63 19615.54 20687.13 18428.43 20037.93 21853.29 20304.5 20500.65 22142.89 19007.85 18373.31 17844.24 16208.45 13092.44 12415.62 18694.02 18537.51 14823.44 16860.91 17764.3 28199.18 29418.02 27854.18 29323.03 18261.46 24533.49 18509.42 23084.72 20787.45 17817.17 19472.32 18271.89 21782.45 19605.12 23511.67 12823.93 20264.38 14791.31 17582.1 15463.55 5-Oxo-D-proline 41973.26 37048.7 35946.06 39796.98 43861.83 33179.24 37039.23 41814.02 34172.92 28483.88 35988.8 36645.96 36768.36 40776.64 47717.48 34273.68 31605.94 31255.77 32770.54 33721.66 49555.84 45137.55 37441.72 28946.36 41774.67 30510.84 38989.21 35572.92 45542.49 25470.98 37918.94 37077.16 41484.27 27767.18 25932.51 32336.26 40991.34 28880.53 36485.92 31603.65 35101.2 24864.12 33824.11 29062.51 28695.28 36097.46 32980.22 41044.18 34820.8 28157.18 28891.92 23178.78 27404.27 28574.88 28829.42 39016.1 28014.71 25274.33 62583.14 29308.42 28950.3 24904.45 27927.87 28652.74 31836.8 27112 28121.78 40984.65 37044.08 28437.75 32620.91 28587.96 34455.95 29402.48 31308.82 24757.2 28045.47 32567.42 31921.3 35088.72 28179.42 25599.86 30274.31 27644.86 32138.6 33393.21 27281.41 23657.45 28530.42 27542.02 25728.52 25897.51 20175.47 32886.36 41817.43 36621.3 37147.23 25044.49 41285.86 28267.2 33293.95 33128.21 28156.01 26519.87 28263.43 28527.48 22946.84 31367.85 25457.7 30231.46 23949.87 36148.65 23459.75 Methionine sulfoxide 23810.39 23137.47 24790.53 30933.34 21366.87 26473.03 32496.39 31164.98 27300.75 32841.27 25843.06 31103.28 46308.59 27572 28357.4 25732.26 36060.64 28950.11 29703.7 24722.3 27179.07 24070.03 31460.94 36321.36 20163.12 26383.6 31945.91 30366.85 28885.91 17512.9 36795.63 19857.15 21112.64 26625.46 35706.81 35089.47 39592.33 28366.24 61125.14 34120.73 40582.56 34882.78 43193.51 37203.66 32975.82 34993.1 30072.59 28284.75 22809.24 27346.4 37335.45 29416.53 32832.37 27427.83 28138.71 31855.95 33125.49 28354.87 55933.63 33150.2 32259.34 35533.12 30272.65 31687.3 30845.24 28409.31 31837.63 30586.02 36313.77 30327.24 37070.09 24685.44 31885.83 33000.9 37239.99 27966.18 26592.21 27586.07 31671.71 34272.04 31139.57 25411.65 25063 29732.14 21096.43 35885.03 24047.38 28780.19 38274.23 26406.22 24828.01 29072.37 24517.21 32886.29 26240.11 29674.84 32758.19 35841.12 34909.95 29664.07 26199.48 26122.37 20544.99 33617.78 30163.16 30233.25 28024.45 39768.75 23904.39 28796.99 28202.11 49649.92 20985.5 3-Deazaadenosine_1 4803.298 4674.016 3821.811 4604.27 5384.356 8832.323 6336.227 7759.13 3778.234 5796.82 6775.359 5815.806 6433.799 7424.989 5640.862 3387.477 4705.114 6894.708 8486.577 6429.114 3689.637 5770.675 5679.283 6301.562 3445.9 5601.54 4515.276 7226.526 9914.648 6920.469 6337.583 8396.7 4255.959 5429.853 5229.691 4960.12 2671.317 4539.623 5841.473 6839.844 4823.206 4213.339 5614.065 7213.505 4599.161 3877.158 4568.114 4945.074 6416.007 3802.048 10227.87 5216.443 5883.47 2614.08 4075.681 4588.001 6538.653 3460.096 768.3316 6990.954 5072.363 5062.117 5821.379 6284.157 5904.965 6355.786 6918.831 5692.625 8714.91 4833.324 5463.643 4413.184 4584.307 5710.304 6184.01 7796.064 6071.786 2983.111 3469.301 6081.36 10350 4445.429 4412.939 5179.082 4905.41 8770.746 4793.759 3545.309 6583.574 4840.408 7252.369 5981.148 6575.346 8247.312 6170.479 6554.914 9795.455 8030.046 9691.283 6099.697 6625.542 6504.398 7168.916 6242.293 6258.822 6291.175 4591.872 7086.754 8296.651 8037.343 8495.989 9247.304 6763.081 Creatine_1 5675.583 12190.54 71150.77 15135.46 2803.625 15163.47 74807.92 37678.4 60370.56 42610.06 17475.76 46126.67 54418.73 4715.083 49025.26 59676.69 121047.5 30721.84 4777.548 28420.92 9383.941 7696.26 26252.31 77801.21 27045.76 24825.23 41023.64 26942.98 44885.35 12416.36 55923 9273.818 31047.05 24766.26 62124.99 17117.46 38289.74 26301.9 46931.36 7500.213 6882.011 87468.74 54963.86 17859.29 73788.89 55465.91 35805.32 24639.26 47874.28 29545.32 5637.607 8772.666 19364.78 16258.12 43157 24307.78 48560.35 7820.549 2867.326 9434.327 65901.27 14380.45 37266.88 222474.7 14900.39 78872.07 22409.07 3977.007 47163.16 48697.86 179835.6 6342.549 41082.81 33541.75 13737.67 10938.2 4250.475 6517.094 17618.05 86823.02 11747.52 81990.37 33820.92 53691.02 7789.254 4603.574 21221.34 157834.6 33156.8 42872.66 8751.109 11207.79 21957.93 6677.911 2709.201 58111.55 1804.65 8538.049 25679.23 11797.04 63839.72 16272.08 139932.4 59834.64 22741.23 46398.5 71380.35 34953.4 8931.437 35950.1 8374.106 2366.611 56394.09 Creatine_2 2594290 3474481 7571511 3880952 1909664 3948998 8018097 5760309 7926408 6527474 4435987 7409624 7617383 2743245 7357802 7289827 9629171 5218395 2460107 4870028 3367047 3271581 5303689 7883962 5228944 5109819 5886008 5002100 6388728 3515862 6849296 3390312 5329833 4201408 6338790 3740512 5627230 4549706 5941690 2766159 2371685 7887252 6572876 3823924 7682505 6467888 5471202 4918394 6126377 5078101 2317971 2810040 4150028 3881476 6118482 5159483 5770562 2694513 2312654 3036887 7058932 3625527 4680982 10109898 3387514 6678109 3600402 2142493 5374959 5423270 11722813 2275692 5313843 4613379 3428299 2881131 2073215 2452205 3892339 8038591 2921812 6865837 4629944 5883181 2726528 2752437 4241165 9744315 5926858 6067496 3229517 3610227 4121119 2862435 2133563 7201405 1822745 3315453 5285876 3525461 7468353 4187907 9572474 6752391 4829737 6560573 7673303 6154655 3173937 5299137 3121768 2478890 6759454 N-Methyl-L-threonine_2 736.7612 932.3233 2190.515 1067.63 454.3994 1106.059 2769.226 1653.085 2732.376 2058.766 1371.183 2365.052 2571.409 846.4022 2757.474 2791.071 4396.466 2204.578 633.3534 1991.163 778.3015 1196.102 2057.415 2928.106 1884.374 1755.359 2081.469 1572.041 2078.26 1216.48 2619.688 1252.731 1844.211 1568.14 3080.087 1457.691 2139.08 1912.859 2492.039 811.9796 704.5574 3212.524 2514.736 1253.614 3306.963 2339.2 1680.204 1193.777 2020.914 1681.205 511.1909 660.938 1353.126 1181.944 2487.11 1537.558 1896.432 761.1641 467.5978 975.5556 2362.134 1050.634 1501.803 5140.033 870.0709 2652.774 1185.551 498.7246 1671.411 1715.275 4933.936 435.8121 1886.655 1161.894 1015.231 622.0718 293.3621 550.7101 1080.842 3313.718 551.149 2132.203 1541.186 1617.737 418.8453 566.103 1134.252 3219.617 1791.929 2469.867 710.2558 788.4926 1283.742 610.3862 290.831 2646.609 430.1023 1098.263 1678.865 1254.737 3008.686 1132.163 4461.283 2581.944 1538.986 2511.8 3083.673 2110.649 844.1242 1878.257 818.6622 562.3133 2651.833 Ala-Leu or Leu-Ala 94173.2 113349.1 72579.15 121493.9 96901.88 224190.2 106904.8 103934.8 77995.2 62919.8 97360.49 83759.12 86131.21 121749.8 104809.8 60709.55 195254.8 99797.88 83226.04 99540.98 129888.8 91402.79 94326.39 100149.3 80681.76 115313.7 60757.03 71095.77 136112.3 188987.5 101978 200672.1 91522.75 95110.63 84226.09 59222.83 67774.4 50146.43 79203.38 82944.93 86727.35 54508.16 75347.71 85175.62 75270.56 66047.69 91652.12 104043.5 57650.49 79776.8 68925.05 189902.1 120895.7 78443.1 60927.56 74554.48 104866.1 52472.76 100667.7 122265.8 105485.9 104315.3 106511.3 60247.86 45509.03 77935.05 58021.24 59762.75 111660.3 72865.97 103340.4 84972.31 83932.7 91115.15 110828.2 144410.7 155994.3 110917.4 49621.06 60680.81 109329.3 104758.5 87552.2 60584.52 81936.34 174778.6 123124.3 69460.5 85988.53 104524.9 205262.6 71198.46 87129.15 101183.2 118128.7 86900.65 199994.4 86056.56 107545.1 106246.7 120302.5 80569.2 95570.46 95887 79124.11 83623.53 98046.03 93180.68 83565.8 155893.2 207176.2 133245.4 106082.1 beta-Alanine 311581.5 327489.4 384459 319184.2 327158.3 355623.3 362774.2 417596.4 409771.6 419482.6 435748.1 399402.5 473103.6 480513.6 441765.1 359596.4 383501.7 373617.9 428619.2 374245.3 389037.4 436899.9 451693.1 439087.6 638291.1 374334.3 423908.1 444123.7 519403 382844.9 440708.6 509917.9 457020.3 305723.8 354482.7 350223.8 320377.4 360271.4 384886.7 380726.1 323407.8 388769.6 490469.1 350832.1 403239.3 409031.6 346825 315237.4 311960.5 362466.9 335055.4 265612 376768.9 336878.1 392882.3 432459.4 366401.3 329974.7 355718.5 422226.5 345567.7 387022.2 297333.7 343226.9 339672.3 318594 301001.5 337792.7 386160.7 285818.1 484573.3 276356.7 311227.5 320148.4 342079.7 302311.7 283906.3 280674.4 292291.7 377563.1 282446.5 331744.9 345143.2 371265.8 316160 457362.1 356577.4 387454.8 431484.9 356878.6 372396.6 381710.4 318467.9 372572.4 373585 415336.1 369659.1 445826.3 491224.8 375106.3 429001.3 395329.6 358685.4 402837.2 421905.1 411945.9 453834 516938.4 401266.8 379127.9 386376.7 395575.7 345375.7 gamma-glutamyl-L-isoleucine |gamma-glutamyl-L-leucine 77028.4 60452.59 93828.08 70705.6 87557.86 138928.9 93665.05 99556.48 128813.9 95121.7 82846.71 106954.6 136093.3 68060.32 96892.88 81684.11 86260.71 124103.1 103182.6 107946 99923.72 105139 130829.3 110559.4 93959.92 120263 107409.7 109829.3 156311.4 115484.7 124971.8 90122.07 135253 87199.98 93615.48 89889.99 80421.87 66082.94 129930.3 82059.83 82690.92 95555.31 98546.19 89765.48 107578.9 97634.45 166620.1 72948.08 75729.89 96482.55 119924.8 102624.2 121325.6 63133.9 92071.15 106881.8 119063.8 113658.9 146063.8 131338.8 87258.04 86356.27 113747.3 76217.57 82765.19 110262.8 89186.52 58193.17 85677.42 74271.19 130310.2 87284.62 99457.58 86532.82 77412.1 92273.25 78440.43 64304.22 67031.78 90394.13 85845.38 65681.48 85677.67 81957.93 72166.64 124772.9 83349.29 134775.8 113990.8 99005.98 115394.4 114037.7 102003.8 99961.77 93957.6 99882.61 107957.5 116021.4 130319.7 87044.85 81109.37 100794.8 119873.5 103105.4 98692.54 88057.33 87814.89 119691.6 119391.3 143335.3 112457.4 132010.6 101849.1 N-Methyl-L-threonine_3 47873.55 44264.71 39572.96 43549.7 48972.9 67692.46 43958.24 47006.89 40125.2 41903.06 85126.01 50202.98 59506.79 59904.93 58749.54 34259.48 58732.63 55576.61 50336 50480.47 42639.1 63134.6 50023.77 55708.54 51094.33 43013.13 45387 42536.76 71040.33 62465.15 54113.53 63394.65 61395.33 52145 45792.78 26498.15 29271.1 32423.51 59369.33 42788.91 35848.3 34855.94 48558.54 44439.38 39374.44 39339.2 50280.38 48355.49 35706.97 56584.39 44211.88 44352 46845.05 31137.23 30259.29 55123.77 59277.11 39461.29 55196.67 53714.19 36211.42 42938.8 28377.34 31631.57 34029.51 32062.21 27461.32 44213.01 54929.46 32391.81 41500.05 31476.73 40262.61 35658.06 36524.4 37524.19 40155.36 34817.12 35229.8 57515.51 54676.42 29190.39 48684.3 40642.77 56708.59 75098.26 55500.29 35969.23 41568.08 60368.53 52907.03 40020.95 40733.16 47745.77 49968.06 51425.47 65756.95 33634.83 48871.98 36008.89 41187.13 44106.22 45262.19 31133.6 44846.2 39337.41 32007.92 35447.11 47090.27 37324.34 54975.1 54122.18 57985.72 C4:0,OH AC (Hydroxybutyrylcarnitine) 23753.3 20056.65 59051 36848.06 118712 119444.9 81562.54 56981.38 60388.53 19143.23 134905 115506 29631.93 31974.82 37561.17 27276.31 36412.26 43370 101354 37782.57 25445.69 28088.4 52456.96 32510.13 24199.34 77110.74 28297.61 37046.69 92397.33 32937.31 33334.64 35130.06 38969.64 66087.92 43649.06 23740.83 49398.71 22027.88 108772.5 75880.63 66355.28 42720.43 32536.94 86744.59 49669.99 28865.88 66532.83 92984.57 32025.01 22092.22 53043.73 39798 30720.81 39118.46 24806.66 31562.37 101500 32892.02 81323.81 30248.81 38417.01 70778.96 111591.7 17340.79 39150.44 86904.02 41486.72 19239.57 31045.24 37601 30628.01 43840.72 91004.13 41547.45 30216.31 24836.42 83160.25 45316.82 62661.59 27883.35 42469.26 80005.82 33978.23 26053.05 28758.97 29789.19 21559.88 52347.73 31349.95 20975.48 72712.51 51435.29 58301.21 28349.88 70524.75 70512.83 37922.01 85681.31 216003.6 29064.51 23867.02 22449.56 56252.49 74571.72 24456.62 24797.13 27510.23 21300.46 24212.3 70797.13 54618.92 48375.92 161280.5 N-epsilon-acetyl-L-lysine 93421.93 117812.4 130462.3 98780.66 119261 176760.8 142862.2 142882.8 128693.7 131302.9 115890.7 111418.2 131697.9 123104.9 140212.8 106243.8 120645.8 140582.7 126091.5 126452 117392.5 113216.1 159906.6 145443.1 117253 122130.5 125134.1 134728.9 148199.4 165764.9 128493.7 164864.8 144051.6 116021.6 113473.2 108912.5 105494.7 108318.6 168024.9 118410.8 101248 148708.2 120074.7 125673.1 134027.5 120169.2 133991.4 96516.03 101880.8 124391.6 123178 137895.5 148505.9 108731.1 110312.3 115563.6 120330.7 108097.7 167102.8 137125.2 121290.3 135542.8 116404.5 123505.1 119357.9 122489.6 109812.9 89055.38 124702.4 98273.27 185029.7 99142.13 114105.5 110575.4 122054.2 115764.5 110090.7 81539.28 84773.76 146521.9 102476.3 141765.5 116641.8 106002.7 96133.85 136547.4 141110.5 148542 132524.4 109951.2 156853.6 120082.5 114220.3 131245.1 133026 127151.4 103385.6 130976.3 129792.2 119855.7 131460.7 136736.8 117554.7 146827.4 122534.9 121725.1 158658.5 123848.5 127532.2 137618.3 165366.1 99688.19 132535.9 4-Hydroxy-L-isoleucine_3 23805.55 23953.8 14845.43 16120 18653.85 27273.42 20712.24 24040.53 15307.66 18705.69 22353.94 17604.42 24846.86 28476.85 20092.94 25241.8 25178.22 25729.15 18738.44 20210.54 27768.53 31178.48 23434.95 28009.96 19984.22 16159.78 20365.36 25709.84 37093.73 25157.01 30399.7 34873.87 21423.27 13134.75 15798.68 17760.08 20423.31 14060.92 23921.78 17530.43 15204.13 35640.09 34606.55 17317.9 13643.83 27369.36 31147.37 14033.33 11651.17 21815.18 44171.07 20234.89 19507.04 12566.31 17099.68 15843.64 24857.85 13663.36 25733.43 22028.2 16561.41 17267.33 17395.63 17936.92 25513.52 12619.76 13590.85 22354.66 23716.75 18656.42 28564.27 17905.4 22336.42 22490.26 13481.54 20284 13922.37 13722.2 14027.82 15498.04 17850.51 13401.84 25048.4 20672.16 29974.93 22952.24 25309.64 13974.71 22149.46 21656.68 24450.58 21713.42 16537.66 17190.84 18811.24 25575.04 22492.38 20521 26818.41 13123.49 16782.69 17928.28 19458.25 21752.69 14216.13 12938.41 13259.5 23054.08 22042.51 14301.06 23030.7 36339.99 25263.31 Methylimidazoleacetic acid 11904.23 22063.59 26233.7 89589.8 12784.22 95789.42 44216.17 62491.68 79290.7 189347.5 35807.57 28076.11 65043.11 7635.933 32339.12 9010.89 190717 53677.65 11595.77 64457.55 72408.19 120636.3 59818.23 54583.98 17129.41 33519.89 6900.935 37203.31 51683.98 59584.47 140920.9 8273.566 22108.4 44619.18 44199.24 18659.72 42637.92 61924.26 229011 48058.48 72407.82 15725.33 15792.2 66528.85 116753.6 11640.1 61290.31 10305.28 9435.568 173285.7 51416.38 33004.6 102818.3 8420.832 10943.51 7607.532 48252.31 11855.81 178549.6 84652.99 36070.16 48844.29 36010.12 127303.7 25972.59 87857.25 63256.6 24185.89 166092.4 124985.5 112030.8 31198.91 65249.4 21914.09 94384.28 65188.1 37492.19 14053.69 31483.03 14146.52 79425.39 47202.86 78898.49 105697.6 9413.517 133585.5 53582.33 54496.81 28185.41 83139.09 92977.66 43026.45 68406.25 190240.4 18334.09 55318.9 66872.89 94206.16 88168.57 61243.91 60507.57 71866.6 92070.52 35854.91 44385.52 85050.71 59016.03 20928.48 25289.13 170308 110458 130785.7 80862.67 N-Methyl-DL-alanine_2 121332.3 149277 142585.1 100995.5 125000.2 152017.4 150990.3 152034.9 149835.2 83661.33 182426.6 254062.9 164425.7 89634.66 169004.7 104503 155436.2 181349 116755.3 177007.8 150084.8 200338 114426.8 165276.9 146483.4 164694.5 131443.5 132856.9 275635.7 88483.19 153656.6 83955.23 201278.7 149757.7 140463.4 107426 126212.9 143678.3 156004 195173.8 166184.9 166280.8 105576.5 214505 156129.7 108020.1 191558.3 121615.1 154925.5 106824.9 166703 90217.51 144727.8 120546.3 108346.6 145717.8 249939.5 91481.99 208379.7 102638.2 161629.8 176819.1 186859.5 140066.4 85490.21 166000.6 101312.4 82541.96 142252.1 118499.8 147166 139320.6 161543.2 136313.9 116104.4 118134.3 121556.2 109071.7 156370.3 139996.3 148551 144421.4 156344.4 173407 98741.26 162242 144870.6 142287.3 156428.1 150967.3 182315.9 159186.6 172218.7 126202.7 101161.7 198149.8 152266.7 188200.6 304245.2 109746.5 114075.3 102267.4 216733 218661.7 150913.2 122112.3 150795.6 113272.4 130483.7 217723.9 148788.8 201403.5 257642.6 C9H17NO3 18363 26126.57 47474.68 11766.82 25025.88 11625.87 73112.96 102531 42969.64 44230.46 51273.91 20923.12 101232.5 8232.703 29815.09 17808.37 18190.22 51592.08 44151.04 52864.5 21044.59 28340.93 51648.3 103425.3 24586.43 25091.03 26603.96 39995.66 72453.78 9027.123 28765.19 11316.55 26176.19 33773.48 88485.59 25597.99 15836.91 22492.35 38703.73 20938.19 15743.55 30111.81 76670.17 24096.05 47647.26 17776.53 20480.53 15178.38 22311.32 7455.954 38575.96 7556.506 45715.73 43637.04 18307.53 25272.89 53114.54 32458.19 43207.67 37891.36 55267.58 22019.05 53492.06 23581.95 41183.1 46637.89 39228.23 20093.58 42899.02 20043.95 21883.24 6934.353 21883.95 21743.67 28907.62 35320.9 21098.38 9851.272 20324.46 27628.11 44635.71 47403.85 48014.11 26467.29 19801.04 36773.18 30114.52 52574.6 33413.17 8205.558 8966.108 78996.65 74111.69 34061.05 20235.05 59730.49 33118.95 82373.85 58573.51 31343.26 57301.49 34014.89 37857.48 33165.46 18927.87 56675.88 51729.57 42952.73 43768.57 51215.78 8945.524 34810.39 27800.24 Acetylcarnosine 75056.35 74118.98 64787.31 107454 115593.1 144836.4 75640.53 162977.1 77767.64 156788.4 159659.6 91790.42 193013.9 96671.62 99536.11 85345.08 76390.69 149041.4 227236.6 139804.7 71148.64 87203.76 92472.7 211427 92180.88 91542.56 77573.98 146916.5 176739.9 145445.7 111266.2 138536.6 107380.3 94343.94 150368.6 110734.9 81959.72 78856.93 139316 193071.6 170389.6 126854.9 163125.4 200865.7 85961.3 97105.43 103786 73598.19 78688.83 87045.76 223122.7 119257.1 140361.6 68872.14 89915.71 89715.21 118854.2 174996.2 184399.8 148914.1 100331.5 184259.2 100365.5 84004.45 77432.93 76047.21 76702.37 65231.89 116538.4 76168.78 96474.59 74461.71 92751.68 94783.98 93312.2 116266.4 126029.7 96311.73 62776.14 105396.6 146182.3 82705.06 121975.8 87454.61 80294.8 234424.8 74327.23 66868.06 108715 89677.27 136059.7 272858.8 258127.6 148119 137216.8 138202.7 221566.6 345584.7 136535.6 101994.9 101983.1 122677.1 81358.99 149059.6 76174.07 103560.5 77488.04 91429.92 129556.4 109223.9 148758.8 156034.1 97108.76 N-(1-Deoxy-1-fructosyl)valine_2 23105.4 11606.42 32091.92 33778.4 18600.19 26265.51 31459.43 41214.7 29777.17 33140.93 8139.377 48500.76 36753.36 15754.05 30888.46 21357.2 41857.5 42529.67 36656.36 22936.47 8448.448 18141.19 40058.75 62208.64 21762.01 27634.85 50132.22 39071.03 45712.97 24314.57 35528.23 24954.74 42821.7 12290.54 57095.32 35911.12 13900.23 30272.76 37796.9 15343.2 56106.61 22601.3 37294.04 37874.17 19302.69 27435.1 32958.37 21603.73 9484.651 14394.68 31410.32 27651.49 17077.06 16298.55 12765.05 33777.26 27476.15 43184.13 112007.4 20037.77 13178.93 28467.88 22832.93 33447.3 60404.64 31306.63 41524.2 24273.95 43295.13 22731.72 23619.99 18069.33 22524.83 40533.92 36137.17 41525.3 20072.91 25679.3 27587.63 23494.71 17359.98 18863.29 30550.73 27925.39 23352.63 24162.3 17069.8 41519.34 19083.19 38099.42 43658.54 21208.36 43829.74 33088.81 18788.26 53765.84 31797.96 31176.12 44418.5 30143.71 30024.67 27607.45 23662.67 50131.59 38731.33 29080.41 31211.21 47073.12 31967.24 14068.31 29929.43 35723.37 28230.1 Cer 18:1;O2/2:0 90657.52 111077.2 90485.52 42685.65 65344.93 56571.97 47039.69 49775.17 43204.25 52210.32 71521.82 69066.49 45570.5 59631.06 70531.47 56739.55 62667.54 39535.65 76345.26 74041.67 65820.36 60729.6 61126.02 40413.25 56449.42 90223.74 66330.33 42224.27 59209.39 73719.45 46685.85 74585.51 78519.9 88999.2 65566.92 65463.48 76138.06 80872.85 42553.42 58346.4 69920.79 79338.19 60864.3 84535.63 55260.28 57364.7 75781.04 66465.56 63017.88 70672.78 43089.49 44934.47 71022.1 59963.9 68808.9 67143.79 50268.53 65089.93 120298.3 77711.42 71673.2 81467.22 72463.98 54819.03 55607.82 62251.43 38488.67 55243.07 68756.44 49969.02 65440.8 53376.85 82315.02 73468.26 99332.64 56874.98 59354.24 50053.98 26300.23 74387.08 74248.51 83083.32 77531.95 65101.89 46160.64 57948.34 80002.53 61322.02 46321.23 60505.3 31933.91 55812.84 52632.1 45597.68 70765.67 71962.96 45496.08 36728.72 55816.46 60921.25 73255.73 81965.42 81892.26 63675.4 56379.01 38268.7 94813.68 68801.56 56748.78 81730.47 70875.13 63602.31 105355.8 4-Hydroxy-L-isoleucine_4 12268.32 9687.776 9403.534 8957.296 10329.27 11077.3 10803.69 10175.27 10051.14 8991.697 10205.23 10107.71 12195.66 10478.72 10402.7 9114.933 13386.07 12070.76 9556.413 11200.11 9262.085 14494.48 9154.235 12548.77 10039.92 7808.418 10391.34 10933.49 16094.99 10640.95 12806.11 12346.21 11731.77 7392.95 10258.03 9346.211 8489.817 8165.701 18978.26 10385.41 10984.84 9521.366 11548.22 12138.1 9738.182 8355.558 12106.51 6883.774 8995.828 9416.436 12288.29 8817.12 10164.56 6585.198 7685.824 8507.522 12450.64 10739.2 14372.27 10939.38 9237.458 10464.11 7414.402 8409.412 7547.798 8881.056 6634.673 9105.405 10241.55 8181.938 11137.4 6445.537 10087.51 8807.685 7080.434 9096.959 7874.288 6842.117 6954.573 10614.85 8725.648 6097.52 11096.25 6590.609 12239.61 12593.41 10068.25 10586.98 11259.21 10805.65 8967.053 9957.061 10429.18 10216.93 9558.506 13128.79 11456 9063.934 11039.27 6135.879 9847.328 10452.61 10866.01 8159.593 9061.488 12379.23 9573.254 15365.68 12737.6 10657.37 11094.93 12806.53 11990.47 N-(1-Deoxy-1-fructosyl)leucine|N-(1-Deoxy-1-fructosyl)isoleucine_2 6235.503 3579.884 7973.39 6351.988 4671.726 6227.194 8723.301 11084.51 7454.204 7298.199 2534.224 12372.5 9086.545 4434.031 6780.838 5401.383 8608.285 10528.04 11031.8 5917.61 2222.21 4534.58 9659.859 16246.92 4920.97 7555.659 11887.87 9822.3 12571.84 4795.692 7373.649 5663.798 10086.27 3834.386 14256.88 8694.456 4334.052 7594.219 7766.983 4061.726 13176.65 6157.277 10308.01 10466.96 5132.292 7127.211 8924.304 7339.025 2537.023 4093.342 10123.81 6724.771 5177.381 4248.843 3944.919 8509.075 7186.09 9698.709 25470.96 6068.351 3516.591 9745.271 7273.663 6890.142 13471.83 7011.211 9037.64 5090.655 9103.381 4443.924 5318.395 4593.735 5190.095 7780.04 7037.199 8315.405 5828.926 6474.142 6426.597 5218.358 4954.16 4314.891 6752.442 5194.915 5486.034 5263.979 3891.852 10418.31 4753.788 8550.104 11346.01 5094.982 9713.51 7316.652 4945.603 12417.15 7275.314 7403.45 10535.23 5204.403 6124.622 7564.658 5492.684 12894.73 10063.46 8434.229 9256.947 13411.96 8628.322 4151.559 9171.877 9249.022 6810.498 CAR 4:0;OH,Me 23337.66 36567.29 33185.07 27283.17 27713.62 52179.16 43204.11 44114.37 29115.01 64383.4 34675.9 27261.15 44453.74 22392.5 31438.16 18532.17 53072.68 42771.79 32053.58 38754.12 38442.96 32742.09 38734.73 48106.09 27721.04 26351.29 32843.1 36188 52483.51 37746.84 52655.5 31203.25 31415.14 22451.22 32559.24 31699.94 17694.86 26856.98 46714.32 32033.72 28028.03 26020.49 32928.62 36495.26 32104.66 19746.07 39933.52 14832.49 26640.67 26202.61 30215.5 34649.11 36780.54 24923.71 18668.98 24813.9 45915.93 35431.41 40566.45 38043.96 38093.94 35733.53 61403.33 30974.12 29833.4 28608.78 42729.64 20608.92 50650.37 39146.62 33166.19 20652.44 38116.32 39200.97 28533.62 38094.46 20208.34 20078.82 27268.18 37757.59 19442.93 35162.21 32635.03 30792.99 21799.59 22465.83 38051.68 42076.96 39511.42 26095.31 46950.92 47034.05 48286 37104.35 23136.18 54335.87 19696.58 59984.16 47857.33 36008.23 46137.67 28422.2 51424.1 20723.52 25465.02 31223.01 34142.11 36167.7 32493.06 72028.91 44056.12 29759.79 32820.66 O-t-Butyl-L-serine, methyl ester 1735.635 2673.65 0.1022952 764.8302 750.1593 1361.427 38722.96 133009.2 2997.28 8092.597 9803.671 2605.925 158776 40.61119 5732.215 4690.917 1610.804 15025.21 1860.525 4764.647 8113.578 1589.016 826.0413 171125.6 5331.869 720.092 4029.956 27259.19 1895.786 1224.138 11075.06 43.05401 5533.107 15284.91 122574.4 6851.103 3180.421 2014.749 356.7146 24.40236 62.59307 34162.92 113776.9 54.33802 6264.069 5241.246 9495.018 83.5854 1647.037 14381.39 3489.963 1138.915 1374.509 10718.43 4248.24 4461.161 2180.087 24.38246 2865.56 81.9331 768.8896 26.39369 84.34114 223.815 548.1727 61.88915 428.7077 931.5233 1565.535 7479.891 6279.231 11446.43 9548.229 11393.32 1659.638 101.6642 1300.727 475.2035 3019.105 98.5185 12138.05 7130.433 4143.927 254.3177 413.5432 9212.878 4352.686 29.17741 23368.12 13359.07 1357.493 3443.01 4199.244 892.4405 1106.644 2113.571 7950.042 2830.716 1987.79 1649.66 563.3195 816.8732 21.38171 48862.52 2519.548 1502.281 9931.994 32471.75 19.38656 28.2875 1002.003 13453.32 59.73488 Proline 14963.28 17206.62 30318.59 20860.67 24462.11 29597.64 27728.43 28551.23 28288.05 28448.24 20964.63 29452.85 33004.18 44505.24 32641.31 32539.27 23424.25 25210.21 31329.41 23421.24 26633.53 21271.77 27568.66 29428.47 40145.11 33607.48 33348.64 39300.46 35150.97 34115.05 28571.48 39807.68 42018.5 24086.44 25159.18 25367.24 35213.39 20781.2 46810.7 32970.3 33913.23 30108.77 30668.52 37467.48 27662.7 34428.82 26384.28 25322.09 18393.37 23489.11 31305.64 25895.79 22879.87 27835.81 42133.31 33164.45 25906.88 30326.32 40230.23 24268.14 24032.59 41765.71 24585.67 20489.79 21573.94 27014.25 20493.96 16955 23818.57 16806.59 44846.96 17820.74 19200.15 22379.52 33591.61 17815.81 22163.73 22088.27 23111.07 29054.25 22693.78 25828.05 22198.93 20851.38 16095.99 39356.65 18207.96 26810.53 28234.16 23032.05 27880.64 23337.47 20123.94 32861.83 25149.39 28659.89 28666.62 29141.89 29623.19 41609.38 34021.68 32800.2 24077.85 27457.42 27624.74 25016.59 33010.38 33429.2 21060.31 29045.15 24342.49 39802.54 19260.29 C9H15NO3 206718.7 178719 305171.7 105063.3 163972.2 95120.22 397832.1 468871.7 279200.5 253658.1 237191.6 169016.7 462451.6 181738.7 310396.6 212444.9 150141.6 302769.6 208106.5 225221.1 274625.6 303677.5 394093.1 452188 257692.4 267154 267560.2 271015.4 299532.1 77347.51 242336 222319.2 282324.2 281002.4 435630.8 207424.3 191147.2 142833.4 229283.3 194708.4 153849.3 246079.4 363468 226861.6 319350.6 220094.5 193559.2 163652.2 143638.4 144573.2 218392.8 75841.07 287327 268604.4 219722.5 282815.3 232632.7 157658.5 345579.9 245073 284890.3 209995.8 260396.2 162693.6 334088.1 302303.6 313765 243215.8 207377 189910.2 263175.1 130590 208685.2 212805 222890.6 218728.2 190167.5 91600.72 227182.3 183322.1 206931 283502.8 226026.8 177194.6 249744.9 185449.1 214571.5 366854.2 287772.2 156905.9 79432.35 389233.8 379390.8 276928.3 150962.4 268944.7 174557.9 405191.9 278856 232904.4 307876.7 271360.1 253462.5 284558.4 227191.8 294021.4 292949.3 306782.1 282529.9 271583.1 91262.15 193702.1 234717.4 Tyrosine_2 4290170 4105954 4986695 3893678 3157380 4059103 4237152 4495693 4864753 5547383 4396251 4544322 6172860 3858631 3641476 3740592 5584330 5618754 4717806 4361602 4807845 5312082 5872071 4869133 3295217 4209983 3715673 6205904 4922618 4043204 6564434 4085715 3692613 3536633 4525259 4449087 3902600 4536172 4061475 4886404 4245410 4285685 4645442 4510848 4376972 4299114 4554504 2677472 3952598 4367994 4156276 3992247 5616976 4049147 3819454 3524517 3856266 3549758 3547781 6122335 4286570 4674824 4198740 5524947 4661929 4565766 4453128 3960188 3825208 4054814 5971843 3821959 4182851 4919130 4766552 4887785 3223935 3595857 2737360 5105992 3601640 3854287 4166203 4713871 4009860 5074103 4328913 4281387 5871571 4856125 3978784 4439397 5590696 4187356 3921369 5138394 4924794 5878740 4885418 5832429 4739779 3901240 5418717 6321085 4156671 5296727 6773373 6636782 7239539 5457558 5834066 3811448 5120137 Acetaminophen 500762.8 405442.9 318517.5 316091.8 446299.2 206060.6 329568.7 483873.4 235097.1 335239.2 257238.7 455538.9 211387.8 489461.2 557219.4 316014.7 493348.6 387121.5 374861.3 248252.2 434952.3 424952.5 475581.3 345252 426464.9 490620.1 540129.8 329686.1 451434 275111 377613.8 629766.4 568063.3 439512.6 392127.6 243640.2 242489 368426.9 394079 235355.7 266940.8 187289.3 380091 308276.6 238790.6 337476.7 389156.3 346607.9 291458.5 245329.9 345250.9 206343.2 349072.9 234468.5 306923 469254.7 264181.4 278711.5 254940.7 333978.6 477214.7 279449.9 266181 328044.8 478020.9 222607.8 320837 302556.6 414149 354515.3 244848.5 178855 313723.5 509550.6 437600.4 329694.3 271811.5 300884.6 218909.8 304644.3 256927.5 247335.6 247205.4 319643.8 349418.9 340829.3 426549 207295.2 194826.9 305366.4 284738.8 191757.6 174224.6 248773.9 418963.5 436470.2 386645.1 202585.4 392838 393256.6 727729.6 352663.7 520283.4 292437.2 403363.9 504491 259298.2 377422 288709 208240.5 218579.7 318188.9 426069.6 2-(1',2',3',4'-Tetrahydroxybutyl)quinoxaline 55286.36 56240.87 31345.36 29835.66 39170.86 29375.64 24629.07 43077.56 34748 53977.62 59800.82 38849.91 41639.08 41436.19 50836.42 34404.89 48686.73 40720.97 45432.96 47064 36118 45459.26 65907.19 40883 107316.4 76460.91 68094.58 54577.3 74289.57 44391.71 31611.9 53696.34 94378.79 50449.19 73120.64 42759.46 26358.99 37389.74 34592.94 37775.43 29553.1 19204.34 71135.53 44708.81 50028.17 90603.5 34027.89 38744.89 48175.28 49136.55 59365.25 40612.39 116736.9 64990.48 99558.5 129878.6 75149.85 76726.68 6534.045 96701.61 103411.5 126438.1 132900.4 59333.29 25691.23 38360.66 33000.75 36568.33 65414.79 41531.32 463230 38215.28 30925.85 40926.58 49147.54 65232.05 61143.76 45046.58 56519.46 110231.2 106967.8 103556 107371.9 99779.81 62664.76 107301.7 117031.7 76955.74 75950.94 116426.1 102172.2 104965.3 156946 193712.9 99771.48 150757.9 200892.1 109060 107863.4 95308.97 100878.1 151344.4 68632.02 147085.8 213973.5 201166.6 158513.6 212310.7 155529.6 233874.2 161474.5 82593.41 134503.2 Betonicine 153871.2 593423.6 53226.95 294424.8 47403.63 24650.3 81285.65 138500.6 9340.323 34756.22 104449.8 21818.6 87392.92 481165.1 41865.6 79620.06 46775.54 113976.3 893770.8 105385.2 62270.41 56634.17 915635.4 250679.8 804941.9 216141.5 134843 725671.6 264227.6 20186.49 406406.3 292991.9 89512.19 57393.72 131949 152805.1 101712.2 13559.63 49845.81 20768.6 375046.8 29645.47 82741.36 119147.8 42755.14 50282.05 245810.9 8937.629 3368.529 66993.55 949548.3 21166.99 102822.5 29243.62 13402.62 102131.4 1596384 524245.1 263987 41024.91 11605.92 35415.41 13719.23 16419.14 12343.33 5547.225 223882.8 137255.8 969564.4 222940 33099.32 41463.34 666869.7 248190.1 40169.55 46395.75 816786.4 628314.1 69312.65 228141.9 59615.79 30444.8 646928.9 77922.77 116354.2 83897.61 83306.25 2106.287 31756.45 53623.69 300015.4 50647.54 40307.88 68980.15 51224.52 91165.62 88827.77 49097.1 39398.86 329758 145222.9 82888.78 22721.25 73184.83 41776.25 16493.94 7079.289 92345.65 299973.7 8952.407 29670.24 94054.5 27003.17 MMV019838 31371.19 28605.68 49027.84 43283.38 29363.75 32430.71 40141.22 34089.54 42400.92 35710.87 36296.08 42763.37 42331.89 27226.21 40710.33 38691.85 43635.23 42483.21 41389.35 38012.32 36834.59 42094.87 42269.49 41391.35 36106.28 35677.45 38666.47 46986.19 41247.28 35811.54 36393.3 32266.8 47453.48 42459.8 49473.06 42805.88 26885.75 34407.25 35009.02 44103.52 44394.24 35896.59 34576.25 41665.92 47918.43 30547.36 34550.54 39968.77 31458.4 39568.18 46332.53 36393.11 36829.99 39788.61 38477.93 36136.51 45264.22 35847.46 38542.85 36450.92 35237.82 57099.47 30835.73 29526.59 43740.11 44197.13 44520.42 41569.93 39340.69 29612.39 33107.61 33905.3 34110.01 40388.29 41566.61 36884.28 32953.85 37509.8 46614.44 41444.35 34758.72 37034.83 43095.69 36062.22 32682.55 45434.29 23039.81 49700.92 42284.28 36579.12 31950.74 36566.65 57167.37 43731.38 21895.89 41944.16 51981.77 47146.35 53930.88 42558.36 47764.43 28584.71 21988.13 52239.54 40154.83 38561.6 37649.49 40643.97 58925.43 33757.8 46763.75 6243.382 46433.57 Glu-Asp 33039.2 34341.17 41825.44 71408.16 30573.98 55301.61 55684.64 71565.05 42343.85 90553.3 15224.53 75596.6 58031.24 58677.9 83253.31 45240.74 96447 81532.46 45177.05 50752.82 13725.33 28269.88 54752.54 116480.6 66162.63 46922.64 149420.3 75496.54 99343.75 51653.2 75948.59 78911.98 107291 20632.09 85647.72 91976.27 25026.79 86339.95 149828.3 23788.2 110404.6 29334.34 53909.43 72364.74 23537.8 53355.2 65304.69 24742.55 22294.8 24174.61 61146.27 52723.91 32170.86 28686.84 24107.98 96857.17 55897.15 77246.77 219940.9 35192.09 30951.65 58037.55 47158.83 88505.13 101086.6 40435.98 83742.95 42904.14 121432.2 55865.69 41822.5 32470.06 54342.66 108192.1 91074.85 77117.86 35291.22 63525.91 74876.21 76609.68 31826.26 54265.61 56778.77 72254.4 22403.02 26909.35 52669.77 75671.43 37089.86 61880.41 85171.86 33912 105575.7 98270.71 26435.59 177799.4 61434.24 68935.61 109413.5 133927.3 115246.6 75151.18 62912.93 58086.5 181505.2 91876.87 82615.92 136148.2 62889.6 42710.96 101803 68144.17 61343.1 3-(1-Pyrazolyl)-alanine 56265.24 48183.65 35573.1 52579.42 88467.88 102952.5 43278.1 61343.38 19765.77 35730.17 26722.54 158326.6 25621.89 60608.84 60233.79 33791.58 46676.9 34560.69 34856.94 67823.84 37269.58 141903.6 42183.15 38762.03 51682.68 100512.2 48089.06 32029.49 48519.42 33994.9 65917.43 51848.44 47675.86 47424.39 68252.77 35464.52 32912.98 87367.47 67654.62 23951.89 27480.9 28453.68 69201.84 34620.07 29889.9 35230.81 40148.93 34291.12 130104.6 32568.73 80479.8 43452.05 51186.16 23886.17 48304.64 43033.8 26440.29 33822.1 43371.45 42298.06 39241.36 26801.96 35613.6 34761.28 59861.16 20313.06 43129.46 37319.27 57416.1 114305 38342.95 26160.41 49720.3 63174.16 55739.39 53435.3 34160.34 35546.64 22457.17 28331.57 45818.92 30303.64 51007.16 29831.02 33361.63 134080.7 37186.8 39469.41 23405.87 47661.61 39869.19 22634.51 41108.76 34027.8 66695.78 48474.19 61766.09 27578.95 108008.1 40634.72 65165.1 58459.68 67302.98 35017.37 44792.61 43055.2 136731 48996.77 34772.26 23983.52 35992.99 50976.98 64113.3 N-(1-Deoxy-1-fructosyl)leucine|N-(1-Deoxy-1-fructosyl)isoleucine_3 16033.41 8169.962 20633.21 18070.06 11467.24 16510.44 20172.25 28334.45 16102.96 16243.67 5749.179 25790.39 20493.72 9897.173 17359.85 12227.2 21281.95 28710.68 27807.3 13949.23 4333.626 10968.06 24867.17 40415.84 14007.86 18949.75 30969.68 23696.46 27132.64 13405.81 16874.94 14713.31 28018.83 10440.6 42554.83 24076.5 10303.96 20212.47 24368.41 12620.47 36627.28 16492.93 26945.01 30109.21 13974.97 16441.92 19732.02 16038.61 5779.173 10750.15 27265.45 19662.49 14034.56 11226.56 9048.859 24772.1 19272.29 30509.02 61743.3 16144.19 7967.217 24562.16 18135.14 19849.36 46724.43 25469.94 35153.27 14879.67 35207.23 15961.24 12060.5 13024.65 17947.86 25604.02 26126.28 31046.33 17713.5 19517.99 20769.38 13143.23 13397.27 13753.06 21577.58 19947.93 12666.28 16504.68 7728.884 23715.72 10598.4 22700.79 22222.12 13468.47 33765.92 22213.32 13714.61 39484.25 25691.44 23635.41 41446.83 22863.33 19481.46 15781.07 16238.46 40042.9 25903.07 16678.1 17691.21 30017.35 22298.75 11281.06 23490.35 30285.59 22800.27 4-Hydroxy-L-isoleucine_5 131061.5 121849.1 163387.8 118724.1 113573.5 131990.3 187088.6 267822.2 146153.8 187796.7 129991.4 129609.9 214371.8 138470 136450.7 119412.3 138389.3 176682.8 211881.6 143866.6 109025.7 161198 112654.7 227979.3 131684.8 125973.7 139343.5 185086.7 200569.6 128635.3 187846 173755.7 155698.8 113903.7 163555.4 120503.1 163658.5 107205.5 154050.2 185440 181636.3 211305.5 216543.1 172420.6 148495.1 118937.8 193292 101714.7 111734 135871 344926.3 134723.8 135054.5 90403.1 114633.9 111753.3 171577.3 193813 292635.1 146081.4 121041.4 169678.5 80655.34 126239.6 106055.7 144450.1 93018.15 125542.4 138253.3 130639.8 169199.4 114856.8 140039.9 122102.6 120659.6 132514.3 150832 97551.5 105390 144750.3 154750.4 89866.67 156251.5 133909.8 146057.3 211969 157411.7 169652 155661.1 133845.3 150826 168599.6 166456.2 169831.6 139414.2 191850.4 178252.2 166918.5 180470.9 126183 166529.8 163356 158938.8 148887.8 132266.2 154077.8 125486.6 138109.5 152191.3 104656.1 150966.2 204766.6 187606.8 Valine_2 9432645 9032360 11393668 9856555 12427221 13497911 13362231 15528621 10811607 9308844 10066547 11200282 17138316 16042579 12188902 7590683 11045302 11337575 16220793 11298435 12800861 9845767 10026696 14192287 12426373 9860802 11882599 10676755 12256710 11266501 11684884 13932060 12083771 8238162 11696571 8598005 8096424 10964734 9634547 10462890 11016842 11543488 12591755 11083876 9236022 8403923 8218643 12900504 9669212 12803177 15236971 10113344 9112867 8859874 7781131 11582472 11252100 10587947 20101076 10033760 7074232 11424506 7974436 12134534 8374904 10640846 8286867 6813101 12250618 8989898 9460804 13279590 8142401 8829849 9112099 8528435 10103983 8258514 10905314 12213252 12093434 8820824 10232389 9342310 7583436 12608331 8002760 8455120 9426790 11774567 11129167 12126180 14007309 14826706 14227399 10874334 12880178 14149949 10921726 8893225 8366530 15019063 10886561 11281464 10711614 7901607 8045657 9143629 9172063 9393539 11591599 13896239 12893238 Cys-Gly or Gly-Cys_2 7153.416 6164.208 5027.676 6122.529 6117.74 6446.735 4037.191 5988.66 4936.161 3045.422 4461.182 5641.942 4213.178 6029.529 9714.969 4010.293 4573.501 4637.494 8130.548 5748.254 7307.402 10367.94 8017.723 4822.532 8697.967 7172.656 5680.28 4907.016 6121.921 9112.011 5634.584 6416.012 9036.811 6450.986 3946.849 5077.251 6768.343 5711.425 3700.062 5789.841 4419.581 6513.297 5841.922 5837.981 3817.175 5437.244 5703.059 5667.645 4182.536 3493.938 4462.943 6022.207 4799.556 4605.526 3723.051 5292.435 5328.871 8446.585 4696.286 6826.149 3394.706 5506.279 5549.359 3354.962 6492.618 4462.838 5011.254 4716.617 5264.617 5887.077 3463.86 6903.48 4381.676 4155.385 5190.814 1729.217 6209.249 6553.995 7046.466 3767.236 5453.254 5243.942 3766.464 6621.466 7659.584 5034.13 4816.554 2715.121 4420.309 7261.66 5939.551 4036.243 4329.177 7160.396 10440.17 4470.13 5524.487 2857.546 4498.04 6696.55 5581.649 7386.615 8663.686 3554.687 3950.198 4145.676 4038.27 2943.966 4561.759 6514.457 6975.777 2803.579 3786.04 CAR 3:0;2Me 194412.5 122612 239670.4 212028.7 163530 377420 280240.4 290181.9 207090.7 329737.7 195545.1 259462.5 383878.7 194755.7 314347.2 119910.1 733140.8 314796 207687.6 264288.8 124185.4 269005.2 713527.1 438222.7 221682.6 427312.4 293328.5 295135.4 342263.6 327077.8 327219.9 287425.3 366851 268364.3 286098 241967.8 124465.9 185143.1 1267821 137724 130063.2 191481.4 328749.7 167470.1 264821.5 138520.3 181899.8 205624.3 131995.4 168772.1 194325.4 254587.3 236327 130861.6 111747.2 288770.4 277773.5 210461.6 282351.8 277778.7 332235.1 161701.5 140808.6 218224.3 514736.3 250826 635826.9 250633.6 276337.5 164171.4 156251.5 124529 147222.8 183008.7 147258.7 249378.3 223708.1 148966.4 250080.4 293771.3 201925.8 219983.9 280896 190509.2 193659.2 210794.8 171149.1 335456.4 287615.6 151268.6 272919.7 206340.8 224447.8 259219.2 127131.1 314093.3 174590.3 334063.1 256985.5 166851 426787.1 183458.1 304535.9 167214.9 238627.4 421129.5 194019.9 350646.2 204739.8 175781.1 340716.9 173458.1 224463.7 Proline betaine 8260950 2838440 87931.39 2690319 1542799 434211.7 1452776 1435408 139669.8 935100.4 2334251 807947.8 2411620 7084162 1246394 2626185 2831797 1649976 803354.4 2517881 1768320 920921.2 4521510 6271959 12162157 4520454 827180.4 1105627 504482.6 716351.8 5694908 6098834 2950582 643385.9 520522.4 193161.7 1357671 313092.4 634003.1 156705.5 229156.2 949105.9 5358274 258311.5 283089.4 1400151 5193464 348772.5 224360.3 2314549 2161820 667050.6 1054860 1126764 460119.6 2475090 380966.1 1886385 2089524 1312300 590401 220233.7 196890.5 538992.8 208799.7 119045.3 1576722 6736027 717649.8 7824859 1748773 1256665 9310911 7516975 1194048 1067966 8630292 5278711 505468.3 2478898 1616349 1210827 727996.9 943509.4 5413827 1761056 3066075 76392.02 406753.8 2182564 343353.7 777533.3 1216367 936473.9 936642.8 407655.3 1978520 1496859 210390.1 2930735 1668872 1697657 986731.1 1156038 1147250 281148.7 355431.2 637494.2 2188028 668066.7 683142.1 2377094 1321104 Choline_1 145803.8 224150.6 127123 125459.8 146475 153900.1 223509.1 190293.5 124886.4 120546.5 116058.9 120485.7 174380.9 192702 145684.2 128966.3 170344.7 187163.6 181550.7 151928.3 130979.6 143867.5 171324.8 170139.4 164922 165907.4 169008.6 137642.4 144412 154010.1 159011.3 203272.5 178891.9 135465.9 145713.2 139066.9 126233.3 165814.2 138894.6 140770.5 131249.6 193437.2 147145.3 157118.2 131013.4 109153 124692.2 115682.4 142677.3 179267.3 193923.9 113474.7 185006.4 122178.4 113310.9 142099.6 119057.5 133620.6 195594.6 178164.4 133970.8 164690.1 122621.3 164430.1 126995.6 128536 141636.2 86346.14 169387.4 143314.6 194523.6 171232.1 117979.5 157917.6 121070.4 175739.4 127112 112455.7 123040.1 173253.7 142564.9 138437.3 140350.9 142470.6 125401.3 125092.4 187151.1 138689.6 150278.5 168651.6 126317.1 183036.7 211469.5 147909.8 167905.4 140771.1 124961.4 136842.4 117098.2 110090 139121.6 153948.7 172595.7 172644.1 162427.7 130839.2 153731.5 154041.7 191252.5 138254.7 117784 190850.6 141264.2 5-Hydroxytryptophol 12989.62 9521.964 14643.65 13344.21 9693.173 6768.924 26390.24 20768.17 13452.35 8932.946 12388.87 18151.15 12699.92 32575.33 13980.49 14342.55 3420.009 11688.28 7966.006 9289.7 8813.978 18010.78 17798.85 15571.64 13629.91 17458.22 15456.78 12327.83 8880.471 4669.14 11993.26 42781.98 12889.67 13838.39 12336.53 9496.797 17427.37 1938.469 14535.18 5155.314 3782.406 7751.762 12221.33 5765.599 14690.97 20338.61 13204.71 19235.36 12374 22074.22 8880.748 4688.621 16598.31 16024.47 20903.22 16794.19 11031.95 8378.404 9458.361 14512.09 10271.6 5648.193 7369.161 2472.314 14582.03 14788.57 15057.6 14864.47 8525.565 10265.79 34306.55 15472.02 10748.15 12588.9 14289.72 11294.47 8273.512 12130.65 13032.23 5006.53 19761.07 18221.52 12623.52 3615.177 14501.3 22192.92 11353.44 18592.74 14147.64 21390.01 6642.7 11663.15 11005.56 8566.273 7935.109 10914.58 18281.72 12573.14 11324.36 14817.02 13587.97 8990.441 13161.24 11449.98 12159.19 17712.6 16696.26 19548.41 15959.68 6963.372 7060.417 17589.5 11666.75 Choline_2 3769.113 7611.201 3999.632 3088.492 4941.858 5375.919 8147.354 6798.019 4322.951 3543.963 3445.033 3665.629 5879.65 7116.705 5295.678 4439.978 6361.009 7292.963 6692.346 5503.319 3873.608 4661.949 5809.033 5707.75 4235.016 5539.56 5613.805 4172.566 4379.465 5104.06 5239.411 6832.309 6169.233 5242.559 5483.842 5078.789 4640.601 6172.765 4715.472 4958.68 4338.016 7504.5 4829.444 5679.707 4501.287 3340.279 3532.649 3884.417 4435.249 6891.037 6999.442 3423.97 6898.117 3897.648 2856.934 3426.728 2895.982 4000.259 6544.415 5517.741 4232.312 5774.968 3978.398 6288.304 4192.716 4363.55 4421.749 1422.11 5562.313 4213.719 7256.488 5934.64 3034.245 4738.477 3868.461 5922.946 3556.357 3000.163 3944.836 6184.899 4298.899 4280.379 4769.902 5023.209 3520.841 3586.281 6030.089 4666.118 5642.931 5856.396 4459.308 7343.115 7808.932 5080.964 5997.097 4593.58 4066.404 4224.023 3699.643 3381.507 4501.099 5447.04 6044.213 6323.518 5562.446 4596.045 5657.807 5359.966 7211.353 4974.932 3614.444 6002.489 4328.397 Piperidine 160429.6 129835.1 202550 142240.9 128954.9 164344.9 175138.6 162688 195549.3 171637.3 162631.2 205666.5 234800.4 137573.5 177269.9 109228.2 134757.8 194830.9 208176.7 184908.8 130864.9 174203 209831 236397.3 158985.6 230869.1 197725.8 207105.3 230552.7 122244.8 179160.5 142715.9 214772.3 164860.8 166438.3 156099 141699.1 126426.3 182441.7 162944.9 152931.9 201503.1 171768.5 184060.5 185891.1 143269.8 198660.5 158671.8 125914.3 148496.1 212915 127041 178756.5 127303.2 139320.3 197112 205684.1 183834.3 200872.4 190987.2 146161.4 186818.7 187487.7 133854.6 210198.3 205927.1 204346.3 132730.3 179161.1 146645.8 196478.6 149534.6 172589.7 150744.9 148753.2 144763.7 150621.9 138041.6 149820.6 136509.5 161002 132872.5 169849.4 133003.7 128580.8 212690.4 119687.7 198853.2 222602.5 167636 167634.6 192670.3 176129.4 168726.1 146698.2 208268.7 200788.2 197216.4 293945.9 147931.5 153952.2 143567.9 184778.5 226222.5 168414.5 167541.3 153249 200479.5 171900.2 178777.7 185822.6 256472.7 148275.8 C5:1 AC (Tiglylcarnitine) 10557.89 16182.86 12887.12 17061.84 18764.23 25444.34 20199.25 21703.5 13605.35 23119.96 27319.73 20229.1 17304.17 13037.76 11832.63 6678.971 29317.46 26166.56 13956.05 21078.3 13109.12 26263.5 13960.97 19095.44 9189.488 19608.4 9936.219 19819.2 23025.53 15751 28694.08 15205.56 13068.93 15558.08 15884.37 20370.25 14028.06 16800.41 32314.46 21668.82 21683.63 12070.26 14827.75 28538.97 17435.31 11895.93 31086.77 13386.18 16307.31 10558.34 17671.15 15647.73 23998.45 12112.75 11378.94 9864.95 25870 20684.9 33432.84 20072.79 15581.3 20422.54 23239.94 23793.43 15401.4 16215.72 22434.72 10926.14 22227.73 23198.62 15523.36 9888.585 21755.61 22845.05 15177 23380.94 11695.49 10531.49 10256.87 21492.16 15608.78 24545.84 23389.61 23571.35 15169.67 13986.36 17188.34 20592.84 20220.53 14656.62 31152.54 21254.32 34054.4 27068.91 9603.255 27785.47 12132.91 40101.18 23180.95 17792.49 13937.27 17229.47 30627.68 8555.363 11663.7 12703.15 16283.41 15739.13 16711.73 29899.52 22844.5 25514.49 31810.18 C8:0,OH AC (Hydroxyoctanoyl carnitine) 27551.56 30725.27 26720.1 29376.32 97524.69 83743.91 46675.37 55860.96 28959.21 26687.47 99064.09 34193.54 41706.39 27230.21 45185.28 27345.47 34168.82 51032.15 50710.84 47674.41 42772.35 43341.23 33094.7 43957.35 27271.66 72032.28 34118.09 31286.97 58027.37 59789.04 45593.69 34632.15 44862.45 49841.96 37348.98 27700.76 53798.05 56074.73 44373.53 57862.11 56469.54 34606.89 40243.19 71462.85 36146.49 32810.39 42685.49 67278.59 64682.69 23821.58 112895.1 59448.79 67550.71 49980 33502.08 43407.75 47603.57 19344.85 116171.9 37076.64 38607.26 49730.86 58159.94 50134.69 26968.95 39974.31 52536.16 30888.36 38575.65 55219.22 35966.38 47139.1 44804.62 39313.8 25540.59 47194.87 75278.85 54936.32 43514.67 55028.82 29974.42 63370.81 45745.63 59241.44 37927.73 44814.91 29739.28 26100.3 44999.47 34850.78 80035.99 110479.5 98318.38 72716.35 114525.3 49503.94 65083.69 136336.3 67963.17 34809.52 20475.46 55941.96 57940.83 96446.2 45861.62 38088.33 31203.79 19619.01 58085.3 48886.02 121804.5 57535.62 56261.7 Indoleacetic acid 27895.72 22292.28 32305.07 22587.47 22737.41 23358.19 28971.64 22519.8 29454.17 24246.78 24512.31 32047.64 33644.65 23240.44 32630.88 23325.76 24078.81 29925.95 28323.56 29725.59 22923.96 29781.5 31988.58 26969.45 26628.31 29434.79 27638.88 29164.51 18166.18 18701.63 25764.8 21900.27 30808.86 24650.08 24812.06 29774.76 26773.44 21899.9 18864.45 24942.14 24535.4 30091.5 20610.36 26242.67 27999.45 17010.22 24385.54 26203.31 19821.15 24489.53 27813.58 19121.59 26906.13 22833.7 22160.37 30861.5 22453.21 26104.57 34623.31 24618.74 27306.32 26803.32 23697.18 17589.94 30275.27 29492.21 30279.35 24217.4 19059.42 23617.05 18638.31 23551.4 25068.16 22500.23 23385.89 20391.52 25686.24 22677.47 27919.65 20272.66 23126.02 17706.4 23257.23 18558.34 18735.58 22518.07 15630.95 26964.44 29923.83 24300.92 20241.25 27290.69 28957.13 27582.96 24100.08 25806.62 22079.27 27534.35 26614.4 18125.72 26932.34 19580.79 24393 27696.59 25045.41 25034.61 27122.2 34718.37 29453.39 23783.3 20479.85 22120.85 20745.49 Aniline 38131.89 26976.12 36110.43 247230.7 13781.78 68959.13 29541.41 28167.58 15687.1 20708.48 29851.08 35257.86 19080.17 25147.17 11089.06 17008.68 17514.16 19584.07 13461.35 19270.97 11755.26 33663.21 13666.16 23642.5 26675.79 14063.58 31870.9 38252.13 30581.39 52619.98 42642.95 57402.91 13102.92 20921.32 19329.56 28619.67 35885.29 19186.5 23047.2 16476.43 17636.95 20161.12 21185.41 19487.64 17409.44 29361.87 70885.91 47106.89 33010.53 14897.99 12853.15 35168.5 25999.42 19203.11 40338.99 21180.92 32862.16 13945.42 25694.86 32117.89 28063.54 15419.26 19506.79 18760.66 29814.98 20887.86 21550.14 71614.34 35397.12 45694.41 35673.97 39578.37 56946.71 73952.67 16543.46 30957.39 10643.41 294187.3 13625.64 29366.08 47230.47 50473.38 21648.75 15534.08 54047.09 36249.38 25010.76 17195.54 11109.02 23213.6 63816.3 28337.19 23750.85 32974.9 14154.19 55886.38 56255.39 31940.71 28815.06 23785.45 28690.39 33810.64 45498.11 25704.65 38001.09 84766.87 32574.27 34533.6 25402.62 26341.5 65128.58 50254.28 32260.08 Buphedrone_2 4998.587 6446.561 11316.8 3656.687 7383.059 5959.26 7841.345 10602.25 9205.38 3399.925 8572.667 3834.758 8311.602 8463.27 4641.448 3321.91 4599.28 6499.116 8988.974 12432.21 3478.445 3054.177 6657.942 9997.132 4728.838 3767.49 5835.304 5007.608 6633.526 3964.424 6114.821 9815.706 4524.597 5588.001 16235.06 8170.966 8289.047 8821.556 13193.66 8878.413 8983.507 21391.1 10871.07 7890.769 12857.45 5751.689 4482.074 5241.592 5679.77 6527.735 11764.13 4715.473 9589.013 6282.585 5968.024 11644.44 13665.18 11719.43 14886.05 12665.49 6961.399 9130.453 6246.451 9382.181 5454.166 14090.84 4789.984 1953.366 7916.984 3605.638 5116.154 5503.692 3591.372 3681.331 6080.077 7254.092 6220.907 2394.537 6884.396 7589.257 7110.033 3871.214 12992.57 7339.933 2037.606 7353.834 5018.373 8883.847 4495.858 5208.554 3312.91 7625.845 10535.33 6766.355 8682.159 6905.667 8945.593 13392.57 7060.861 5284.758 4809.653 4683.306 6588.141 11081.44 5354.94 5002.329 4431.968 6328.303 6731.637 4647.464 4787.863 9330.836 9136.347 (S)-Homostachydrine 90994.15 191160.6 65251.47 78266.07 53727.49 30112.22 92849.29 105301.8 40236.15 62389.08 117617.5 139150.2 63433.61 147903.2 155135.3 75713.55 29474.22 118145.8 142888.5 39257.52 108454 104340.2 130779.9 68442.2 120614.5 85492.71 95192.76 130409.5 124390.1 25777.5 92964.73 101291.2 133401.2 47157.52 51550.99 109990.8 93768.28 30196.11 41775.33 125722.4 33962.71 89667.91 74738.12 30404.51 60874.64 52705.81 48517.54 59834.01 44939.61 42530.38 105236.3 29266.05 82710.17 115075.4 54724.38 78537.24 59528.2 40387.86 134551.7 83362.15 50209.7 16572.47 48224.34 49631.71 212188.5 31083.1 51765.08 56850 45109.72 56178.07 76103.29 66762.37 43723.91 41460.17 46047.89 87824.46 64597.83 105975.3 106494.9 37557.45 51945.79 132580.5 111570.2 65697.62 156612.6 96064.59 71619.43 274638.9 264700.1 60104.27 26899.41 106566.6 86740.52 87405.19 85227.24 50566.46 83859.15 98035.58 35323.1 69565.19 183469.6 87082.78 73857.5 39721.92 64559.58 121099.9 50065.86 82234.59 53331.07 51833.91 28268.96 122761.6 55518.52 LPC O-18:0 7219.011 4454.79 5547.611 7429.291 3372.887 1510.44 2855.884 3440.496 3485.838 2600.033 2440.757 5916.432 1385.958 4361.774 3905.184 4876.242 954.4754 3322.896 1000.555 2712.171 4443.19 3789.388 2290.598 1275 4172.65 9868.769 6745.065 4801.965 1665.775 570.3865 1135.126 3954.312 7592.961 4438.631 3046.691 4335.138 3971.803 4753.233 1326.285 2415.111 3585.63 3705.178 2961.921 4282.06 3586.767 8385.708 2114.472 3106.499 4224.454 3913.994 4960.1 1630.812 5703.959 2858.782 3899.185 5952.756 1839.409 2558.497 7098.132 5319.582 3507.623 5486.097 4834.336 3697.171 2402.084 3289.687 2292.318 3976.547 4149.408 1588.223 5156.919 934.6691 2000.157 2562.222 3006.016 2388.957 2043.254 4462.593 4074.873 4619.865 594.0486 1936.316 2151.187 3115.305 6295.422 985.9852 5112.603 3363.517 3162.43 2848.959 1469.164 5319.156 3770.665 5093.718 4022.269 4159.783 1942.605 3117.427 2976.474 3565.907 3950.939 7652.217 1749.022 3855.282 9060.73 4208.567 4710.821 2614.203 1817.138 1554.671 3326.167 6133.513 3294.351 LPC 17:0/0:0 185571.9 132122.3 118301.5 156836 155459.7 80601.22 95664.42 96413.71 83849.37 151637 118905.1 225237.4 97933.5 145598.6 140614.6 164293.6 84987.78 119990.6 135000.4 110121 145202.5 111952.6 108793.2 98125.55 162516.1 300113.7 167056.7 135676.8 119683.8 81632.39 75085.5 169220.1 186017.2 124814.2 101854.6 113050 91562.89 105900.2 77426.71 79613.39 69651.63 100992 94159.97 92196.4 103276.7 150387.1 72980.57 100643.2 106483.1 123741.6 81194.32 71411.78 118836.4 111927.3 99053.01 137481.2 68365.39 57746.33 202368.1 103376.2 140013.5 115809.6 98717.71 81247.34 126096.6 86291.03 81859.17 126803.2 83617.75 83771.3 113710.4 66278.63 90322.7 76984.05 85545.11 75706.97 83687 144402 125534.7 112390.2 60350.5 74872.86 66415.95 81753.46 138889.8 74581.7 140483.1 101134.8 123044.2 118176 54927.13 102658.7 108266.5 159288.5 180153.1 110682.2 80609.09 136711.8 103755.4 89494.11 139995.2 192116.8 132694.6 68018.24 161720.9 127245.9 112121.7 134810.8 81064.73 83144.72 105923.4 136479.3 128428 LPC 18:0/0:0_3 2447066 2266361 1650059 2540898 2046934 1383201 1579524 1461160 1670560 2160368 1649679 2717355 1812877 2031610 2036670 2863305 1853478 1985236 2092616 1884820 2513249 2002703 1994418 1640342 2132698 3068883 2486094 2037960 1472183 1672453 1459310 2348983 2250462 1701347 1579159 1426035 1916145 1958203 1421339 1398616 1404193 1784234 1549463 1624304 1800249 2048810 1552018 1771119 1793222 2267111 1494738 1369886 2207571 2051264 1962202 2207410 971752.9 1616898 2639649 2236391 1652240 1678467 1291557 1501699 1515808 1275979 1382661 2039004 1625456 1465338 2590722 1063398 1638584 1647080 1554496 1468914 1442440 1883967 1431741 2137210 1242574 1059083 1150162 1353249 2137935 1778880 1915867 1589636 1418831 1820158 1075248 1837363 1658036 2271912 2577873 1256109 1579085 2036753 1443582 1389206 1940749 2451719 2202722 1070165 1999742 1915432 2062689 1950759 1512602 1483643 1597965 1948418 2280841 SM 18:1;O2/22:1_1 4339.265 3936.431 6469.101 1903.278 6924.388 4301.55 4519.364 3907.215 3193.588 5573.934 6362.617 1715.273 6542.42 1998.388 2664.527 4971.76 4512.356 8364.828 2408.609 5409.483 8865.089 5926.957 7018.652 2229.815 7332.557 4266.056 8106.359 5278.5 3343.789 2154.056 3797.699 1734.161 3284.032 4767.722 3494.475 3058.304 12697.3 3818.562 1890.129 5525.595 3509.87 1030.635 3057.176 7526.407 4112.122 3441.95 2590.632 3705.448 5445.408 2645.585 4380.88 6804.723 2447.404 4453.637 4305.524 3095.539 6026.452 2173.679 5826.915 5523.383 4982.824 2962.349 3681.895 4040.107 10823.92 4257.648 5723.753 5741.273 3995.564 4493.548 11000.92 3044.829 2470.43 3911.657 3367.786 4589.81 595.8866 1931.475 4791.489 12404.43 2447.858 11100.04 9594.501 5591.099 5719.907 5465.494 5564.761 4397.375 7862.161 1505.182 5439.838 1457.645 1641.898 3048.509 4509.457 1669.907 1734.791 3115.234 5813.724 4883.988 4197.792 4388.625 8036.705 5460.736 1123.958 2422.007 2126.691 3213.684 2095.083 4622.772 1954.352 3321.794 6513.144 Choline phosphate_3 80145.32 84508.85 76538.88 79010.49 72699.13 60006.1 68376.2 56163.34 71225.22 72996.68 71520.04 84972.56 55835.96 67277.02 67521.88 95511.08 90033.56 70858.02 69803.97 68818.64 97324.1 83093.65 72708.3 53717.46 75029.23 98535.46 84978.79 75481.7 64643.66 67083.07 60519.44 74823.28 79870.64 80560.54 73751.32 68302.49 90567.37 91613.56 75976.36 67066.54 66263.23 78021.93 60789.1 77157.82 90806.15 90063.33 83328.71 87346.66 92933.37 77908.87 65064.82 76852.08 89275.46 90448.87 87732.5 93620.74 60497.03 60516.41 113976.6 96314.35 81889.89 75493.63 78686.1 76668.48 59537.72 59659.27 56737.07 73464.94 64881.27 61943.74 64370.53 49594.49 57803.39 57960.74 62750.06 60380.22 52474.67 67623.96 64764.77 63645.49 52794.27 61390.89 55730.3 75479.2 83007.17 52859.57 84854.91 68034.36 61806.67 65098.1 60620.53 69196.69 51761.36 65933.29 67618.94 55606.43 47843.9 67661.7 67867.54 55411.49 68657.31 74731.96 75315.16 56502.9 60234.91 63717.01 66013.84 65206.97 65860.72 68165.74 60725.24 75451.42 77029.74 SM 18:1;O2/22:1_2 1102.246 2055.32 2355.585 248.525 1343.464 1516.829 1859.215 980.4498 1750.016 1386.116 920.1916 2642.699 128.3314 1793.679 516.2404 2478.239 1817.822 805.4121 1126.901 316.7123 924.9927 1127.558 1058.904 509.2237 1272.012 1030.461 1143.788 1237.484 562.8872 1905.295 2195.447 2265.052 401.7987 2975.55 897.3566 1836.696 1492.629 3018.875 2243.615 343.3253 59.97372 2453.616 438.6124 113.0416 2278.256 1327.351 3033.845 512.0114 1638.643 2925.877 621.9969 3753.767 2899.784 4284.509 3476.355 1952.07 1060.053 152.4629 859.6476 2385.954 2581.806 176.157 1601.564 1367.469 247.8877 1813.47 535.6323 274.2734 194.2408 1519.096 220.3591 1090.453 914.1973 655.5519 1343.856 582.7949 162.1445 180.993 1158.999 106.6707 52.41343 1868.184 207.8939 1166.118 383.3027 159.4698 838.0468 854.7784 1555.137 1309.863 1267.542 1250.537 63.98159 182.6651 229.152 326.327 158.3949 2580.996 1527.885 1666.449 3254.572 312.0258 1207.389 1030.707 166.308 550.3813 1026.997 477.1119 687.7121 358.1454 640.2815 211.6469 240.0646 SM 18:1;O2/16:0_4 22135.89 33327.14 30950.73 18478.38 20070.53 14311.68 19619.66 12652.5 17797.32 15197.44 18416.55 24682.35 6891.047 17198.38 19102.58 21714.62 20905.32 17687.02 14809.99 20870.04 22791.93 11139.57 9596.937 5455.387 15377.62 11468.27 18319.37 14009.42 11134.44 10371.8 10851.06 15313.34 14691.47 22045.54 26033.22 25486.32 33551.42 28976.48 26457.61 23140.68 24806.19 31232.26 12779.61 28302.88 31409.73 9732.015 15735.06 26232.45 28994.36 22450.65 19200.96 23711.26 29427.99 31823.52 25919.31 30234.36 19171.24 11348.08 33944.74 17099.65 27360.78 19819.39 23045.98 15831.76 19828.11 19255.54 34763.1 35568.32 21725.61 33391.34 4924.362 19692.18 24310.91 18682.09 24413.79 27772.87 9255.677 19149.16 26084.45 7611.029 11130.92 18760.39 10571.67 25634.5 12969.48 2831.722 6710.52 12768.37 6678.212 7446.935 10395.58 11507.96 8332.467 12771.08 13448.39 9274.487 6745.507 18747.86 11564.1 12628.52 8811.973 7411.563 16837.55 13573.75 3218.523 10164.77 6333.977 4457.875 10557.01 7378.808 8099.048 2854.245 7174.878 CAR 18:1_2 40240.67 69830.09 78219.76 33760.09 83209.88 79205.7 55502.27 55166.23 42138.72 28186.86 77695.89 45059.49 41121.19 31790.09 34113.2 43988.56 33539.1 48870.2 63959.52 69769.57 57993.98 28444.2 42211.24 32294.2 25203.49 45969.71 30540.42 39593.73 72328.36 71468.7 21458.67 33898.8 36701.3 60019.93 65223.65 44595.07 70317.4 49083.86 68463.03 49158.14 66225.34 77838.61 57270.94 67464.57 64137.56 48438.24 41333.34 78091.49 52430.41 52621.39 40826.06 59539 80469.19 59350.78 50086.03 45647.68 74507.22 57226.07 107362 75482.73 69229.28 65299.27 51969.83 25114.57 33957.09 63044.54 34961.05 23142.42 94002.58 46456.73 34577.81 47057.34 45044.83 46322.77 48771.82 57912.3 62627.92 32808.05 31230.04 33406.55 53715.76 59941.95 58862.51 33508.13 31481.59 49918.83 40107.17 48871.05 38488.66 49151.55 50247.17 75208.84 64215.19 40782.22 70452.81 80439.33 31887.68 57105.91 79316.52 32675.11 37816.32 51637.49 69179.03 44733.74 30739.2 38868.04 37981.18 26699.51 44289.45 37895.16 70190.65 50314.93 88980.8 Fenchone_2 7472.49 7853.2 8740.421 7220.7 8178.191 8048.268 8989.676 9613.266 8593.536 8752.376 8445.991 9162.28 7736.371 7814.178 10228.38 8324.399 9936.886 7434.875 7451.54 8453.555 7899.298 8818.292 11465.5 8254.075 8634.75 8680.947 6900.722 8441.294 6783.66 10130.48 5527.956 9351.352 8435.648 6299.987 6502.657 5495.331 6257.034 5764.234 6164.126 5270.691 6641.131 6301.079 5857.599 5759.577 7610.771 7478.347 6183.332 7634.027 6166.811 8187.59 6294.53 6315.384 8099.182 6159.277 7399.681 7073.039 6038.401 7511.921 7251.414 6539.788 7080.177 7334.849 6401.922 6323.382 7937.84 7026.6 8317.632 6827.605 7056.39 7631.629 10856.64 6915.415 7202.169 6926.141 8633.412 6113.347 6013.333 5964.089 4520.405 7719.034 6001.496 7226.163 6904.529 6485.551 7962.241 8292.923 9326.568 10118.59 7980.766 9260.158 9574.366 8538.901 6063.832 6375.037 7157.237 8238.478 7455.563 7025.135 6978.451 5833.345 6289.566 6740.545 8134.255 6453.869 5634.786 5384.718 7066.876 7164.67 7281.633 5925.848 6413.409 8232.055 7531.052 Ephedrine 51252.41 66074.63 67976.6 31866.74 61069.23 50022.88 51568.69 94747.19 44652.67 50953.31 64884.85 51357.95 60968.08 75721.02 60866.34 47301.67 58417.9 43233.82 83968.68 85540.16 57044.42 49554.63 70662.12 63863.95 46815.82 53949.46 50628.16 48530.97 50820.3 84612.27 39287.74 83719.16 66912.32 42866.19 68456.71 38631.15 49694.84 40174.72 60324.95 27221.79 38581.76 54188.14 56023.45 40697.67 44782.18 49164.11 51650.26 48965.61 36056.71 65733.53 39570.54 42042.27 69650.84 56226.44 59451.67 44985.67 38617.87 67669.16 60784.01 60340.53 50506.85 56531.57 52420.84 34591.29 45735.3 44858.78 35513.39 30239.18 52093.45 46676.4 68455.9 42235.87 58649.52 59523.68 84270.85 48118.27 54696.05 25221.7 16663.41 51249.31 44279.41 75387.46 81420.62 33483.73 37803.79 57161.21 68127.23 73402.96 45023.48 69212.66 54928.7 70409.14 48797.56 36419.34 58730.43 64615.35 39207 36280.07 45271.48 56583.29 45016.09 62014.55 69453.35 45023.99 36379.67 38476.54 78448.62 50456.15 49199.07 50843.05 49218.73 47975.41 65708.93 PC 16:0/16:0_5 95645.15 231370.8 172593 152968.7 159036.1 194785.9 164580 124953.6 159298.3 191131.8 176087.4 171490.8 71451.16 129178.5 149841.5 230138.6 296792.2 155726.5 119216.5 144111.5 286300.2 195636.2 156218 76934.31 163447 193860.8 183601.9 185895.4 88501.89 241132.4 137551.2 160915.6 164078.9 206720.9 175672.2 137795.8 216813.3 241409.8 206821.5 147549.8 129242.9 149292.1 108736 149063 219103.6 253645.6 216256.3 201285.3 239085.6 201516.9 105965.1 329058.6 213479.7 182141.4 253448.8 198337.9 101216.7 128920.3 282195.9 263933.5 186013.4 129228.8 268613.9 163051.5 105097.2 108046.4 117394.4 107638 77468.27 141999.6 167936.3 95464.09 109948.4 108486 104544.3 123732.1 69048.35 112104.1 139275.7 138642.8 88032.64 98869.7 89439.01 145889.5 85982.75 94083.96 178097.3 103962.3 99380.86 96678.88 161914.4 109162.2 84020.88 124359.1 125838.2 55565.98 85077.94 115880.7 120155.7 109603 146793 154302.3 125738.3 114746.6 110335.6 117725.9 104218.9 124612.1 126547.5 132476.2 145334.9 110968.6 121730.9 PC 16:0/16:0_6 266823.9 222195.5 234507.7 210934.2 201788.3 274164.4 216263.7 175292.4 308665.2 151628.9 246082.7 221869.4 149362.7 202787 204495.7 375914 387797.7 250024 203127.2 188912.7 380803.9 390240.7 262366 257106.8 180639.6 225147 224791.5 279672.8 98064.7 328740.1 208021.8 264654.4 227954.5 272413.3 234668.9 186047.8 381810.1 374960 250198.9 186403.8 139656.3 227087.7 269869.9 175047.3 309792.9 380329.5 276348.1 241427.5 318523.9 305328.5 159150 369729 305804.7 341930.6 362199.2 216201.3 76560.97 234868.4 303973.4 322007.3 242279.1 154654.6 255553.3 355848.5 194191.6 216571.9 205923.7 256590 93379.21 225270.6 471814.8 118300.8 150323.1 187619.1 225951.1 192983.7 91849.95 132326.8 160966.5 289411.6 130568.7 233003.6 153919.2 306932.9 239443.6 137715.8 306291.5 216501 161327 226222.3 238885.1 192923.4 158006.1 187587.4 235062 78457.33 133552.6 181012.3 70627.52 210473.6 300673.3 217844.4 178415.2 175618.7 139779.5 242806.8 216624.7 206421.4 229851.6 218614.1 208736.8 111499.8 129436.4 C16:0 AC(1) (L-Palmitoylcarnitine) 51566.45 88493.93 93060.7 54526.29 98202.96 101730.1 83599.56 75882.79 81906.49 55479.82 84438.16 88213.48 48986.94 48903.25 52480.34 108618.8 65650.49 70400.52 66730.32 73569.68 63440.58 56955.11 71003.88 51042.12 47581.31 89033.72 51875.24 80346.12 58216.85 110383.1 50216.69 53728.6 55074.95 77598.41 77146.11 74961.02 111840.6 70763.16 79704.41 58755.12 51668.19 84746.72 61631.2 59857.91 86595.17 82561.42 59078.87 71132.91 75231.72 63862.62 42952.38 95186.35 83861.72 88893.13 89280.87 56834.02 41422.21 43865.81 120575.2 70470.44 72529.77 50677.13 80896.19 59201.79 53759.14 80328.64 62630.68 34302.38 58962.19 75316.63 33134.1 59191.22 55169.62 61701.62 48824.12 70187.91 53184.25 51893.25 61509.86 44112.67 64920.5 95002.91 50364.89 64781.55 43764.65 33641.8 64447.94 72582.27 58487.58 56942.63 71545.95 85618.63 77547.26 57506.52 73882.54 34594.99 40074.4 86686.97 61899.64 45031.68 62136.54 64898.68 70146.45 79375.66 48234.06 53426.27 58789.31 65044.34 66161.76 66307.89 72068.4 51725.31 66981.78 PC 34:2_4 22465.5 22730.73 22000.44 14381.42 25895.09 14766.71 18397.15 13404.86 19337.36 18948.95 24735.2 22375.71 10051.01 17953.45 15569.66 26153.24 19879.89 19959.27 14898.52 15469.5 21445.9 22068.69 18707.27 10499.65 17956.74 43865.14 18285.77 21965.9 19067.01 11977.87 10917.87 20307.07 15589.59 22312.02 19085.78 21746.06 15955.33 26518.16 21818.99 12059.21 11109.77 22340.92 18321.64 15155.9 30121.68 32063.56 20132.07 20035.4 27823.63 17292.15 12449.24 16597.46 22424.54 25431.74 25922.56 18557.71 11486.6 13090.95 29827.89 15565.87 33822.64 11484.77 20389.79 15043.4 16666.59 12381.92 12008.97 11740.59 6631.711 16576.95 10994.41 6155.511 6450.494 5773.575 8401.621 9022.126 4594.283 9843.518 14337.59 8885.607 5875.101 13055.18 9339.631 15403.32 14828.12 8856.041 18966.72 15201.23 16299.08 10101.72 11170.44 16320.43 7864.835 10450.23 16933.09 9547.11 5867.391 14921.75 13353.21 9590.521 17677.49 9298.473 17788.78 10016.24 8261.087 8268.597 7135.587 17957.88 9823.653 8924.836 9653.532 9050.892 6665.868 PC 32:1_2 6154.674 19584.21 22023.69 8494.705 8246.083 21608.13 14711.86 11847.79 26442.71 16944.98 16845.66 8855.974 12488.69 12892.49 10514.32 25357.79 40633.68 17678.59 11188.29 15574.73 22762.84 18633.7 29506.49 21745.58 5506.097 7545.441 10552.7 17332.59 932.5967 29761.16 16463.1 16686.87 8274.959 26177.86 13331.2 25093.87 25382.07 28595.04 13790.65 17642.31 8811.413 21735.83 20595.77 14728.89 29415.82 39960.73 16680.63 7897.802 17980.12 37423.07 10703.15 27112.2 25958.3 31147.02 20491.66 7260.542 649.3908 14988.06 10618.39 35607.9 28865.47 10728.4 20533.59 28795.28 25781.72 15263.97 26420.67 14088.99 5488.355 14564.19 26170 13387.06 7663.127 10968.91 15084.26 19774.4 607.3396 6886.934 4067.515 15237.69 17077.55 10411.96 9537.89 18269.39 5704.464 20544.85 19975.71 18648.66 11108.81 29375.44 19049.92 21741.18 10677.62 4083.56 9794.855 4142.854 15050.58 10971.44 580.5869 20696.12 42590.82 5810.374 12564.17 8776.99 6862.834 24464.04 14359.57 17599.74 28325.63 18441.75 16684.89 6967.661 5218.991 PC 34:2_5 551686.3 608536.1 558523.1 609405.1 544726 920596.7 838318.9 660878.1 693887.6 1771825 598503.6 603117 1225861 544093.5 621555 697428.7 1530781 823238.1 522119.8 528227.8 1135977 994385.8 693538.6 1465729 618441.1 1287402 627332.2 848997.8 444501 1026326 1736277 630811.1 615380.2 813294.5 726288.3 869956.7 946622.9 942065.1 817066.4 643389.3 616847.4 770462.4 790520.5 570086.2 830918.2 765140.7 1181268 694974.4 904359.3 994037.4 576496.5 1227987 818291.8 655199.8 735297.9 706523.9 548834.4 556702.6 938819.4 1059869 655110.2 512323.1 1010605 746517.7 485285.9 478738.8 525489.8 516068.3 299867.6 714078.7 705816.8 477530.5 966136.9 531458.7 560878.5 634783.7 263281.6 437455.7 531413.4 744635.2 1105595 435036.2 437617.5 749677.2 373541.6 934680 508136.7 419174.3 592193.2 736296.9 1058492 502204.6 399466.7 503475.3 559955.6 297322.1 656452 587933.1 409695 454869.8 559240.5 697002.8 481482 366086.3 380454.6 506047.4 464294 559592 576719.6 837043.5 897171.6 521589.1 437795.5 PC 38:4_5 139755.6 206397.4 168235 181886.8 210836.4 133662.2 179495.1 140927.2 174120.1 206483.9 159878 188929.2 202943.1 150683.2 148812.2 174891.4 205698 182463.6 146799.2 147763 223188.7 153615.5 272911.9 189625.3 190571.8 192568.4 185109.5 192867.9 154320.3 154846.8 185125.5 166490.1 146575.6 185499.6 153153 146338.7 160570.7 245670.4 244083.4 203851.2 211965 166584 200455.9 197616.1 205994.8 148955.8 203322.2 189051.5 259795.1 213270.2 155333.8 163039.1 226211.5 198302.8 156970.7 191497.7 118499.6 132694.8 244885.7 198614.2 247248.7 215618.7 150409.4 178973.9 209065.2 152290.5 192058 125704.5 176390.5 189427.2 132143 152158.7 159004.7 166772.5 126275.8 142839.5 108572.6 125010.9 148223.3 206717.7 188757.5 173207.2 117336.6 201379.2 130611.9 196336.6 148110.3 115644.1 102195.6 159127.5 114581 158087.4 140031.5 190956.9 290941.5 120116.4 221814.2 199058.4 169712.5 140391.9 236875.2 241918.3 217386.1 147899.4 130866.8 219364.6 137016.9 135672.1 170877.6 119797 148159.6 125811.4 173353.1 SM 18:1;O2/16:0_5 69133.43 177850.8 129627.7 150607.4 109629.9 118735.7 180438.9 130587.5 152807.6 203542.4 136853.1 140753.1 92981.7 70085.94 90208.27 107199.9 137949.4 157533.8 74103.44 141388.4 208252.4 103726.6 126635.6 118901.3 122477.5 262966.4 119982.1 170182.7 204119.1 159380.5 194074.4 91579.77 126903.3 173046.2 134013.1 171216.4 111287.8 209127.3 140792 120465.9 131365.7 188397 123343.3 141210.5 199511.4 96518.73 184057.3 117222.8 220714.6 160080 144297 178471.5 235518.4 165320.1 90188.84 113846.3 109416.7 54485.25 146561.9 173756.8 165820.1 116834.4 222459 150448.3 92627.57 115743.7 93047.13 52737.08 122553.8 123289.2 68887.08 73249.71 137825.2 114919.2 98061.68 117866.5 38798.02 82305.92 83633 190262.8 120976.6 171496.6 104811.3 128814.8 68396 116441.4 155092.8 106819.3 107398 122311.5 156253.1 158555.1 138666.8 83268.67 107614.7 150932.4 92305.98 184142.7 133125.9 130132.3 154745 82093.25 169152.5 106184 72326.25 121011.9 118624.7 86225.03 125203.8 151518.2 134511.4 120394.7 165612.2 Pro-Cys or Cys-Pro 127783.8 119989.7 99712.78 126824.3 134898.5 148235.1 87354.86 117862.1 93947.63 75586.69 119495.1 132764.4 105795.1 118164.8 172500.9 81727.88 88251.85 112529.9 150091.9 120826.4 143638.6 179659.1 167241.5 103179.5 186093.9 149717.2 169718.3 103668.7 137964.2 183983.6 109053.7 163870.8 207939.5 127024.9 76032.43 95248.39 79776.44 85650 51342.33 121798.8 78360.43 101403.2 106725 96224.62 74488.43 77042.9 108443.4 108391.5 99641.45 115475.6 90831.48 100390.3 105261.9 84552.7 98752.12 160606 76572.09 99762.34 100421.7 117855.6 83252.33 90822.89 96136.08 60504.54 80084.8 70486.05 92693.08 80756.36 67831.81 71598.58 75347.28 108106.3 93417.67 76554.33 92947.05 95441.35 120766.2 117034.3 116461.8 81356.58 97191.19 81944.99 103552.1 98193.19 111801.2 125737.9 110645 74640.99 97741.96 146248.8 157997.9 118068.9 88048.88 151976.7 190513 97807.54 130157.2 99051.18 149919.5 115439.8 113102.8 147136.8 147000.6 92307.99 146435.6 108887.7 104406.1 123200.6 141715 143562 191059.2 105293.4 150070.2 PC 38:4_6 20356.55 29399.08 24405.54 18473.05 18535.53 19442.08 14521.97 11442.93 17932.72 19927.73 13245.17 14852.88 17042.87 9459.336 15057.9 39395.37 29891.75 16962.5 14463.35 12411.23 29791.85 21154.81 15226.74 11015.13 19329.77 22085.89 20504.38 18493.4 5570.233 13928.27 12303.03 10868.23 16917.65 34645.21 26473.14 27643.17 59993.12 48240.44 28747.07 11880.37 15054.12 27653.55 19215.12 14382.53 36179.87 54830.94 30462.63 26838.32 33502.64 35060.81 13142.65 26731.72 33263.53 35562.21 58647.28 29289.16 6395.516 27264.18 33577.7 38571.14 17999.72 10465.15 33845.27 70602.99 37096.76 26504.36 33601.7 52490.27 13300.76 43642.34 5810.575 23090.1 25406.37 23771.3 23377.24 35783.81 19612.71 28147.05 30409.42 16920.04 10182.77 21510.21 21388.85 61248.47 32312.13 6171.242 45553.89 40040.53 25251.94 27274.29 24889.03 21374.69 12094.52 22510.7 32811.4 4730.643 8379.421 20369.72 13896.16 15784.75 18977.26 23212.2 18669.15 12912.9 14926.13 22761.59 16151.71 31339.61 41108.21 37226.28 24289.75 9040.865 18623.22 1,2-Didocosahexaenoyl-sn-glycero-3-phosphocholine 6471.404 2456.673 2187.224 4396.365 1421.929 713.6984 636.9056 720.0874 1641.617 570.1918 707.3906 270.4151 949.0498 1194.251 467.3054 1861.816 436.9317 990.4705 1442.946 807.0123 1642.148 187.4972 135.9303 124.7015 191.7371 548.3008 191.5215 346.3603 220.6595 235.1578 205.4504 286.975 222.2362 13922.76 6415.432 4411.139 12146.58 10549.53 9271.606 10110.88 5663.246 4655.469 7481.061 6550.038 5834.843 7648.242 11816.38 8032.802 5461.736 12646.17 5408.454 11068.8 11528.89 9028.133 10260.65 6434.053 250.8254 11328.93 4832.42 9352.523 1935.936 3307.367 2116.978 22793.08 13944.31 8714.613 18916.67 35837.47 2244.753 16654.58 219.4429 5426.262 13451.05 11062.78 15244.67 15118.39 12001.46 12745.63 6515.395 195.8725 785.6462 4516.468 12159.04 13970.45 6042.559 209.0391 5276.487 3633.105 358.5911 3972.763 701.385 1236.168 293.5528 876.5161 1666.442 261.4904 189.9793 305.9091 219.5577 2516.296 1939.37 3283.604 4038.566 243.8344 149.5352 836.7764 1190.249 513.7904 760.7807 1565.289 551.4872 182.5624 154.1341 PC 37:6 4386.228 9572.239 9152.175 3306.7 2608.528 3468.884 1716.795 3063.217 9668.293 7563.004 4412.9 4079.386 2224.32 4497.087 17085.41 31154.41 14315.06 23160.87 12637.29 23949.41 12056.05 17817.19 9360.775 6682.666 22139.89 9318.729 11368.78 5440.628 1937.917 9724.381 712.7473 3563.047 5325.818 4778.48 5988.44 9810.733 22618.08 20070.5 15147.55 16211.49 12817.55 16905.85 12187.99 11285.64 19887.45 20411.91 10710.91 9077.68 6956.291 26880.11 4897.888 12280.17 11520.18 9580.095 23944.47 15022.88 3688.726 13202.1 23608.58 16070.62 3820.42 2580.837 9574.728 6444.647 8789.779 5770.323 4784.335 8260.357 3228.481 5214.438 662.5379 3633.693 4957.35 5557.228 5234.074 4991.905 3691.704 5886.626 7231.922 656.3127 3419.566 5604.741 4961.811 4758.159 5827.835 2483.643 7283.344 5567.319 6001.035 6382.273 8997.611 10486.7 26.83666 1538.113 5238.243 1417.642 726.6561 5502.618 744.7401 1540.134 29519.77 4677.432 23792.83 706.2993 339.5748 992.1907 824.5082 495.9695 2616.743 674.6209 682.7505 13190.53 7387.458 PC 33:4 2912.884 2383.432 15547.7 988.8463 10014.6 4070.309 1762.063 1653.489 9270.646 1630.605 3848.405 3175.804 1207.576 3375.636 1324.265 6200.054 7575.15 2937.529 4515.805 2497.077 2404.665 4568.672 13167.76 1141.804 1667.39 1885.593 1962.446 6635.554 1188.16 20157.32 1508.725 10963.06 5712.253 8215.36 4136.212 1933.142 11760.01 7397.125 10607.19 3042.43 3152.912 4039.877 3984.947 8151.448 5188.506 6566.762 6814.67 24.7905 1761.996 2965.202 2776.221 12377.35 12349.39 11044.2 4666.323 3884.154 1223.588 1136.192 2261.04 8891.399 2214.12 5995.792 1636.653 6979.827 534.5113 7657.934 2257.542 3455.437 1018.414 3448.936 59515.85 2185.372 1855.611 699.0686 417.9223 3165.359 825.3321 3341.165 5224.677 12483.39 2634.42 3061.418 1293.495 5717.525 9077.645 9574.124 11271.56 10578.87 2116.285 2013.121 13500.65 3686.765 6945.79 8024.058 27108.16 2875.098 11582.35 7567.445 268.2129 6423.872 24994.23 6915.534 13412.73 13516.78 15767.41 7915.241 23717.65 10162.76 6139.936 20150.07 7047.361 13971.37 7388.576 PE 38:6 6002.055 4905.825 12074.55 5461.614 17946.65 8921.333 8535.081 9852.913 8102.775 14969 3314.007 3292.757 21958.34 2149.873 5351.007 7820.502 10129.66 7131.08 4117.864 4164.231 12648.24 35706.59 11138.65 27670.85 10297.06 28795.55 6223.202 9016.074 929.1901 21590.44 16550.99 2905.138 3765.485 25850.91 16503.3 18109.85 27605.34 19800.11 17574.87 8013.813 6707.112 19648.07 35609.44 7785.423 21316.21 24016.87 56637.47 4136.161 14746.52 21486.7 14243.07 41830.25 25986.33 18704.8 26877.43 18857.65 14861.89 7805.129 25367.7 24462.79 24909.77 6028.503 25589.84 8787.389 5001.162 5595.563 3318.267 2793.862 643.4768 9305.59 167087.1 2215.23 5106.831 3666.651 537.687 7336.807 216.6963 6897.373 11719.18 61878.09 6756.018 7649.794 4382.419 7395.391 12950.57 74133.12 9427.976 9524.308 1268.856 5624.094 28448.43 16287.52 15122.04 30817.65 69541.86 3374.043 40914.9 19593.27 14419.01 7119.635 56461.56 34607 39375.08 76035.13 39673.57 85189.24 50881.59 15201.29 47931.36 47001.27 58292.78 37088.64 65570.9 Choline phosphate_4 189391.6 244626.8 191692.7 199345.2 214214.9 191189.6 211887.7 157414.4 240711.3 198967.5 219669.7 209661.2 142569.8 166788.8 148359.7 258977.5 306728.6 199362 173820.9 189975.6 285261.6 239914.4 220085.6 143931.3 173237.5 241652.8 221355.7 227690.3 142104.2 242019.5 195694.2 202212.5 178998.1 191172.2 172445.9 154730.1 224523.2 230954.6 192592.7 165051.3 151180.5 172162.3 143226.7 176159.3 233893.3 235162.2 208855 202070.1 211369.9 192978.4 119126.3 205830.1 213845.1 223110.2 199420.7 180832.4 103577.6 178387.8 260857.3 224057.2 198504.1 146374.5 194275.5 378989.4 238659.8 238664.3 240627.9 274176.8 176806.9 295196.9 73404.55 178362.7 219497 235198.1 203051.6 217761.4 138649.8 200473.4 219488.1 120226.4 197545.6 229922.5 207420.7 278901.3 261411 54803.41 290789.9 235251.6 156090.2 188757.1 197109.4 185284.7 117966.1 145911.5 199871.2 104070.3 130155.5 184336.5 166445.8 156452.3 258101 225992.6 232709.5 120875.5 105066.9 155871.9 152876.1 152445 154208.2 229484.6 188586.3 152758.7 95326.2 PE P-38:5 53839.15 77854.72 73637.49 83194.24 46030.4 45078.49 120791.5 87145.39 78958.65 139188.1 50188.91 39308.55 110115 24599.35 32220.89 44276.91 54915.26 86063.96 27900.45 72496.16 97778.25 76679.67 32174.21 110023.3 55066.74 164718 57762.37 90544.1 139675.8 51054.24 104006.6 24325.56 79620.51 176641.5 124747.3 186638.6 100034 198249.7 140557.8 75695.36 76810.92 293970.2 147543.8 92882.98 164421.5 59115.06 158799.9 64264.78 180011.8 103550.6 101331.5 102515.8 180476.4 128935.6 58217.74 64836.37 139093.1 23130.12 95558.82 105627.1 65031.71 38617.4 149398.7 52803.78 14195.14 28544.61 24221.16 9075.121 74098.01 41113.34 140932.3 18855.47 69765.56 49997.18 24789.98 29986.91 5987.091 15156.51 13478.43 194939.5 20732.7 45995.64 45708.31 28400.96 7963.4 86841.53 29806.07 16594.32 37646.86 31267.9 43166.47 72437.31 132388.5 44539.25 35097.64 115979.3 25676.34 132604 83078.53 63042 48642.96 13228.77 102059.2 76976.99 42974.26 37075.09 96984.2 41011.69 39143.29 82070.13 52747.93 44283.19 147606.6 PC P-36:5 23258.36 64869.28 34379.33 84511.1 29610.23 95666.77 169143.1 117181.1 52369.69 341789.3 45387.79 66027.2 137173.3 21555.21 53617.29 63850.06 73398.81 145792.5 38233.32 44294.11 248180.3 101096.1 33555.62 146466.2 78680.94 588293.9 52082.35 52143.77 119157.5 39103.06 89049.17 9334.606 20819.96 149619.3 134159.5 264177.3 116632 157480.5 127939.1 25999.14 56106.93 224995.3 163330.6 21802.45 154513 65166.45 9453.263 23034.96 148762.3 109883.7 104025.4 190639.3 102244.5 79653.62 68396.19 59676.23 147054.1 11206.1 121434.7 78075.8 62973.33 15494.39 317939.5 2633.305 2717 21.02188 1203.917 85.87944 4567.266 23704.05 6425.683 265.3561 128129.3 22300.45 14685.53 17004.33 25.17761 686.1864 3279.612 306.4657 14888.29 7078.259 1584.608 5231.654 110.2463 697.4352 178.7406 523.1843 36057.29 459.4728 176.2496 250.9259 280.1936 516.8426 4227.799 150.1794 884.5014 333.3575 32.23716 83.57056 772.0058 101.2544 570.0653 751.3129 405.3152 381.2054 426.4287 260.1841 44.70979 853.9136 137.2925 263.7583 394.5652 PC 14:0/16:0_3 1075996 2825521 2115081 2484718 1837365 1787331 2915820 1998760 2370640 3136019 2219351 2118098 1208834 1058084 1272954 1632788 2287677 2090927 1050633 1987540 2994376 1277811 1815194 1312234 1418361 3391503 1647728 2152341 2260164 1970012 2280699 1076365 1469058 1620771 1255776 1517645 1099085 1937781 1354712 1129650 1116872 1671460 1060420 1346354 2079771 1065730 1119796 1133768 2066014 1481550 1273726 1600217 2156766 1609632 817271.6 1033287 975608.3 513297.4 1340883 1519107 1697000 1135313 2359205 2694133 2057315 2383968 2016654 973118.5 2052472 2325317 20476.67 1270045 2670039 2009527 1697934 2115373 562739 1200600 1159928 118920.4 1769266 2297584 1596357 1720634 654580.5 19009.57 1876743 1316539 882887.2 1006256 945314.6 749320.6 207115.9 116954.6 225646 505851.5 271129.2 541646.9 541287.7 575109.6 718528.8 476583.5 941052.7 39484.23 62344.95 95472.13 146504.5 178403.8 180541.1 731446.7 590106.4 338777.4 45589.38 PE P-36:2 45062.53 38533.58 16457.62 22849.5 11279.43 10686.66 29170.06 20284.9 21718.87 9926.152 17267.63 10682 6172.155 12136.76 5552.926 26342.59 7606.252 21079.6 8465.607 22398.87 24506.67 23044.38 1572.613 6434.947 7769.379 34221.38 28294.69 11500.25 30358.97 4248.385 14920.91 6597.706 27808.75 68531.87 40004.66 46712.68 45112.67 64256.09 25785.51 22522.45 16017.66 111448.4 30851.14 29842.12 45389.48 24077.12 13169.75 22321.97 49753.78 24575.57 16752.14 17205.81 56302.88 91907.29 32804.69 12518.63 17620.95 13159.28 38267.96 29957.25 4173.019 4951.061 12478.74 5267.092 281.0964 968.7891 1065.826 4647.138 1763.733 2558.487 80863.14 954.419 911.8629 1680.308 2749.308 1550.584 116.7798 2541.136 3343.911 7374.049 1328.528 3517.43 2012.969 2150.258 2115.897 4871.628 2052.164 827.5063 661.7849 1714.385 3619.147 3738.2 5819.933 3309.883 5298.546 7997.093 809.1965 4411.986 1154.469 4798.618 3263.54 745.1139 3905.195 4250.068 1745.266 884.9835 9690.506 1810.579 775.9673 2225.939 826.433 1520.567 1262.86 PC 16:0/18:2_2 18.8205 157.2465 9.824456 20.91878 462.7477 17.96353 50.03224 16.86725 2404.228 13995 357.4546 885.2461 1954.308 13.76064 1013.245 1227.264 82360.72 4639.698 1852.808 583.3902 698.1932 12357.35 10756.62 39356.55 26.20261 1198.132 21634.83 46859.67 12709.69 55240.7 141201.9 30185.41 25043.95 44.89351 25.3042 8.452079 7.039869 13.81336 12.67663 15.48112 52.19283 11.24465 3.921827 10.70306 10.83754 9.637564 13.02485 12.17444 21.92332 30.14945 32.67814 46.1393 12.93382 41.91905 8.289792 17.37446 14.35923 28.51734 235.194 17.84868 126.0648 24.37861 23.59648 13193.44 27900.77 11909.81 31740.72 10169.78 2071.977 34677.97 56.37896 23981.94 128029.4 15565.55 25577.59 28058.2 80.50572 4795.962 10275.63 351.9057 88062.16 23.47068 2610.141 24034.62 992.3292 19.16532 810.9244 14.85925 4851.605 16881.43 28033.83 1901.443 1775.721 2623.834 3017.975 2311.422 16785.52 2992.631 253.5198 1880.651 3975.868 3639.951 1883.995 14.86867 1098.805 2606.143 580.0665 8383.594 2281.841 17158.02 18063.61 8362.455 1046.192 2-Amino-2-deoxy-D-mannose 188389.1 179385.9 58728.74 98396.49 62504.46 207189.6 110382.3 96259.33 39956.74 47707.6 46678.54 19878.67 65139.78 241420.1 40740.85 79204.21 23688.23 86896.22 182635.3 226579.3 43790.63 88173.59 47324.2 19400.78 14908.26 126766.8 180562.7 866898.9 74996.91 70136.17 80455.13 125250.4 166196.1 128136.9 168490.4 39615.87 32829.85 51981.97 79281.82 96198.03 549535.4 24623.15 94933.58 208748.2 535949.6 30181.96 72556.74 130007.3 113028.3 24109.55 577577.8 32948.64 187115.6 27931.31 36708.29 46991.85 852139.5 235786.5 186416.8 152145.1 71407.29 138096.8 127784.1 35991.68 106323.1 45341.54 121827.4 505050.4 263342.7 26769.85 78492.24 107023.3 42090.11 491721.9 17034.99 35483.54 475568.4 234406.8 47351.3 138523.2 351038.8 86215.23 795599.8 34772.21 226103.3 763228.9 140159.2 78374.93 52109.09 102467.3 142272.4 43744.92 251891.8 132188 22665.77 42998.67 190419.2 62938.65 24466.48 31243.59 178292.4 83190.2 54726.81 60387.96 84353.71 267950.3 19493.48 54571.65 84591.03 32492.76 109087.2 86219.79 183688.1 N2,N2-Dimethylguanosine 5468.179 8431.308 9690.375 6910.312 7604.439 8802.076 8373.984 7080.637 8016.102 4598.363 6217.926 6591.839 8145.724 10438.46 5641.07 4887.243 5955.23 8316.858 8118.743 6291.33 5052.854 6125.739 7454.959 9354.106 5754.434 6327.239 3087.33 7228.176 8021.218 7165.609 8688.387 11810.12 8210.39 3337.068 2404.73 4827.563 3882.669 3937.564 6706.459 4461.41 5770.882 4026.874 2775.117 8308.21 8849.884 4866.37 8523.862 6758.044 6597.566 10066.67 16182.18 4175.349 12209.74 11706.17 11683.98 9716.428 10036.3 9694.236 15682.34 10297.25 8390.987 6715.374 7028.224 6867.241 5992.585 8297.662 7418.807 5552.351 6420.695 5907.433 2714.985 5646.176 6433.213 7668.683 9457.831 6738.663 6094.426 7958.904 7875 2359.719 3641.685 8943.658 7090.096 6407.943 1623.006 7494.141 2661.045 6783.441 2476.565 5976.487 8928.054 4282.01 5703.376 15298.45 19139.48 13696.74 14876.06 10580.94 20333.96 11529.91 25183.45 22698.37 19790.62 17880.94 1035.251 32356.75 40334.38 17546.14 36011.07 5446.444 7042.725 5409.046 3590.883 PC P-18:0/18:1(9Z)_2 3916.534 2750.628 10145.56 1855.659 2684.481 943.1694 9239.121 2722.325 15087.05 2663.465 3755.094 2196.744 653.7687 153.1398 276.591 1198.274 427.4576 1298.148 539.445 106.9624 176.6455 732.8951 2669.667 192.6625 77.57041 356.9671 6473.924 5299.268 14494.69 23809.24 71527.99 32554.13 43383.85 75342.52 59623.61 63528.31 74183.94 91425.7 88275.1 87239.72 122704.6 106253.2 21794.36 82932.31 31783.98 2052.822 41370.73 63129.69 42725.91 59710.82 16904.57 24707.91 19495.71 10817.71 9295.449 11523.31 1612.535 7823.784 3842.236 3705.847 374.2063 283.8558 445.698 712582.3 13566.13 44614.66 9340.016 30514.22 83257.47 125733.4 2160133 75801.13 49698.7 114655.7 94541.76 107740 120737.5 297568.5 541967 4067985 211506.8 307102.9 273174.7 562580.6 567760.8 3535497 660448.5 552177 590749.5 787678.3 1044152 1541505 2578606 1988855 2727960 2333557 1588911 3525988 2174600 1994039 2440474 1362188 2177831 3164798 1909805 2838138 2063667 1800578 2412387 2159938 1389253 1611690 3732830 1-Docosahexaenoyl-2-stearoyl-sn-glycero-3-phosphocholine 9063.157 15267.74 1973.032 5190.72 13806.42 2608.025 2644.166 1291.594 9134.035 1642.598 1742.748 7028.415 268.94 1770.766 30.86233 4778.022 6735.301 2076.825 1594.016 1059.414 12463.2 4916.603 1235.382 7.287699 2110.552 4325.517 4827.936 710.1228 1622.378 3872.644 35323.02 12072.66 17142.51 2093.709 908.9961 6502.955 6371.591 4711.907 4485.731 2304.891 2600.274 2335.274 282.412 4546.92 1052.503 1047.355 25.55014 426.7516 1726.292 4088.445 572.066 1865.381 583.734 607.3496 1933.234 289.3985 402.2602 300.3788 484.4775 972.9976 235.6186 331.1303 989.111 1142677 14310.25 12435.43 2142.847 24043.17 53870.17 233690.3 4175745 180352.5 119783.5 194047.1 83954.76 93811.83 185645.7 562297.3 926122.8 4839720 625732.5 523209.6 285929.1 996333.6 686451.9 5260136 680624.5 558430 787748.9 1469866 1368101 2785194 3395260 4021583 4953852 1357126 3182187 5169415 1886413 1798600 4162818 3832959 3681356 4483141 2516851 5308534 2829022 5058485 2533464 3425373 2439010 2981384 4928072 1-Acetyl-4-piperidinamine 82806.73 77108.17 75088.14 80271.74 81083.93 72999.57 85716.08 73410.85 76424.61 72703.79 74491.14 77338.03 78313.65 74523.2 83017.47 78510.94 80502.5 71394.43 72229.02 72128.51 80849.84 89312.98 84471.9 68489.35 80952.14 74492.43 70695.77 78487.14 78598.13 74206.97 72353.43 78686 78182.23 63504.72 60338.2 65931.88 79076.3 64243.25 58627.97 63509.87 67230.22 67719.54 58363.41 65778.23 74475.24 72550.33 69626.76 82860.55 73633.85 72324.14 70157.76 63744.33 71184.65 68881.9 71565.97 80706.06 62295.46 63685.68 98135.11 67403.65 74533.94 66115.45 57176.39 228037.4 131025.8 101689.1 86100.39 96279.6 69202.06 63075.87 79638.63 69557.27 64318.14 59250.64 66836.88 55927.15 61794.44 70438.73 73722.16 75077.16 62552.75 64968.44 65440.88 61595.2 68687.57 72660.7 59031.2 66993.48 66424.95 60035.19 59249.75 57290.25 62822.58 70023.71 73171.44 71353.79 68554.89 70869.03 79739.91 62094.09 78470.39 70813.86 68577.2 69934.06 63460.42 69872.06 73509.84 76084.65 66519.36 56079.75 64007.64 78745.75 68866.05 Desmethylolanzapine 12292.39 23742.25 23934.97 32008.94 34695.17 304030.4 50354.09 59749.3 7205.281 28005.11 141302.1 27473.15 57125.3 32473.62 16969.97 36130.43 8752.529 10194.04 37737.6 154547.6 88619.6 30758.16 36318.2 27673.08 77245.01 21010.92 27403.59 11692.27 34535.22 53561.74 16724.91 37509.38 24453.79 23693.44 81376.66 20359.94 29387.22 28689.54 8802.265 57267.52 27080.54 17747.75 42633.66 38472 15226.02 16817.28 7771.775 24141.24 36945.46 36818.56 16948.21 190597.6 19692.2 11733.97 39754.5 34416.47 55215.06 34121.72 137324.8 26697.52 18391.85 49604.2 80953.22 5369.748 426.2027 1277.164 0.3015043 12306.07 6210.286 16628.52 786.3381 23536.44 9067.692 16989.06 6101.706 32291.56 57926.55 4830.792 60987.78 15281.86 13432.33 1468.756 34319.7 44078.27 120.9822 17099.54 4154.751 10213.52 20149.46 20424.64 22631.66 17112.13 23240.41 21461.16 40951.77 23027.03 5267.685 28323.83 26732.76 16396.69 1396.791 26518.82 137.3392 5423.21 22015.88 4748.309 3425.53 21689.41 22726.82 47927.96 46002.41 4851.325 9414.253 PE 16:0/18:2_3 1420.304 19564.78 235.4218 38088.44 96162.79 17284.24 32249.93 326.2782 105438.6 20224.92 68420.97 82696.7 30372.88 72202.25 70487.53 298931.1 166602.7 155747.3 130444.2 153287.5 151345.1 400829.9 88488.59 44068.69 59788.11 55319.4 51085.96 77608.49 10069.4 69567.72 4654.937 17555.62 15158.89 128.7872 230.5999 313.4687 4.573416 88.11017 198.3232 93.58816 286.4214 224.8219 131.4297 339.9976 92.42126 16593.73 124.0515 143.3745 131.0348 121.9879 98.41076 198.2143 55.25389 38.87834 78.51473 85.77532 67.30964 146.5685 79.2728 75.7172 6521.358 59.7645 16979.02 107279.8 23522.16 45297.97 22300.34 77065.09 71.50319 16541 201.8317 157.9136 5684.284 5360.107 2753.505 10584.77 197.1031 8718.534 14861.48 77.6886 1882.254 13519.76 10925.83 10069.74 35243.51 83.55784 14329.6 27312.97 721.6809 114.2365 8257.21 2410.973 60.71843 186.9274 1286.455 304.3224 289.0928 1062.603 1014.411 1159.468 3696.031 3875.67 5638.585 148.0912 188.6019 107.4549 810.7693 133.697 1739.17 2236.691 1820.012 698.6985 79.30663 Nicotinamide N-oxide 17796.8 24749.32 22991.97 37939.79 28114.86 4915433 37366.16 36371.34 47575.76 35975.07 18987.69 35439.37 44063.58 20528.74 32328.12 38538.31 32911.43 38142.74 22665.16 37451.6 17250.13 33497.97 44232.73 72899.15 21544.98 22116.28 21289.08 32742.51 42445.3 5205625 53992.43 51317.66 28720.29 22813.19 31689.51 16365.06 39004.34 57210.36 193722.6 32686.63 30087.69 27126.73 38292.93 40380.99 54184.87 21722.57 113600.4 19842.65 45981.98 23372.61 18449.46 2565525 42065.45 27948.23 34981.58 14758.84 24342.93 37132.79 31951.05 33868.31 39668.39 30846.05 35748.31 49405.76 39767.23 63082.04 88798.61 25427.76 33410.61 36327.19 38207.35 18794.18 148798.3 144575.3 24394.37 39457.54 20774.82 25766.33 17728.03 30474.78 21298.71 50494.43 38417.86 26563.87 23011.7 42885.55 25907.86 89642.65 21332.63 33204.25 2079550 50637.19 68998.76 35576.77 31980.77 39784.85 54644.47 42852.47 20490.52 26176.9 40716.82 30899.13 45211.26 33202.48 19057.59 37147.64 58567.33 36165.56 37115.01 52841.81 4811907 43528.18 24424.96 3-Deazaadenosine_2 3982.127 11048.18 2768.814 2152.195 2457.751 1750.937 2435.276 2206.406 2267.987 2446.58 2101.96 2072.937 2298.187 2385.203 4100.746 3076.045 3226.997 3417.088 1914.296 2914.221 2611.289 3144.419 3348.84 2438.082 2068.382 1744.001 2139.887 3994.405 2108.779 2861.737 2436.732 2389.306 1334.913 3253.637 1892.182 1365.589 4064.509 3226.863 3105.672 3385.155 4217.874 2415.091 2739.077 2089.156 2712.579 3041.364 3372.801 3109.272 3893.331 1516.532 2475.697 2013.338 2831.307 3462.153 1773.053 4572.31 4475.23 2756.892 17255.89 2038.133 3635.459 3984.985 3224.78 2411.065 4781.548 2090.604 3840.431 2803.315 1588.98 2261.683 6185.175 1976.225 2096.582 2775.516 1770.32 2905.111 3350.086 3687.218 4092.775 4857.365 11036.27 2956.641 2000.494 1987.997 4947.553 6568.321 1808.022 3955.727 5569.28 1983.078 3212.05 2824.317 4078.542 5092.544 3765.732 2855.75 2478.445 3008.105 3186.855 3413.381 3729.304 2323.68 5167.536 2379.006 4274.336 3174.074 3086.401 2241.952 2236.612 2402.863 2399.08 5321.333 8099.362 Pterostilbene 151746.6 227800.5 172752 200617.3 194551.3 239926.3 204808.8 235269.7 165617.3 168127.9 163028.9 234825.8 326431.8 228882.4 214719 171964.4 197821.6 231529.2 206125.1 150507.6 205612.1 156776.8 188483.6 260535.5 155731.8 184828.9 150506.7 223828 209732.4 178279.8 164716.3 254117.3 195686.7 165357.9 204406.8 167822.3 133225.2 124093.6 170714.8 173704.7 164343.3 135490.2 212006.7 185423.5 142475 121303.2 143640 157369 132787.2 130127.5 236202 166203.6 175890.5 117983.4 157101.3 165573.6 172875.5 129547.2 214722.4 183912.8 176806.1 189596.2 163619.3 250287.7 238634.5 210618.2 219206 185908.5 231486.9 202907 139663.6 173857.2 193154.9 193533.8 241600.3 230161.8 335553.4 243147 188931.8 162254.7 187189.4 189529.5 144297.4 176355.7 161697.1 236291.2 196154.3 196478.1 242601.6 128798.4 178681 175710.3 241409.3 261722.8 245790.3 224126.4 260508.2 243786.9 238550.4 194157.5 200130.5 183242.3 180338.4 189432.1 149941.2 174414.9 144631.1 238294.8 161672 168577.8 186410.8 238853.2 183262 3-Deazaneplanocin A 2282.576 2617.879 1814.188 2835.896 2899.636 2877.038 2518.549 2536.112 2351.601 3035.904 1041.928 1670.81 1879.19 2987.64 4197.693 1637.052 3596.54 1526.94 2457.708 2115.014 3792.432 4628.129 2810.632 1996.131 1526.322 2133.51 4018.311 1760.945 3732.395 2937.038 2939.842 2753.859 2068.467 4105.065 2703.219 4353.402 6104.348 7111.736 4285.379 4122.947 7046.474 4317.421 2562.778 3363.41 5696.103 12573.8 4045.972 7658.002 11159.79 4922.516 4904.953 2550.047 4173.962 7009.817 3069.446 8401.918 7185.061 4718.653 21313.53 1893.911 4472.077 3940.171 5444.212 16549.35 3190.444 2503.773 2420.828 5142.462 2356.5 4198.182 2542.939 1120.69 2163.01 1031.554 2085.67 1687.41 2915.693 1735.305 6283.04 5062.671 1165.248 2129.71 1341.37 3522.916 950.6345 11077.3 3485.819 771.2182 3982.796 5184.342 6623.773 1642.463 6712.576 8890.163 6974.58 10828.2 8416.717 7560.383 9795.886 8173.713 7368.447 6521.197 12497.22 6387.638 17506.19 6887.415 8759.021 4379.619 7217.446 3328.024 6771.679 5267.759 11657.25 Varenicline 49242.77 68699.13 104735.9 50621.36 160593 34786.11 137016.8 164757.5 75997.34 126707.7 85130.86 23505.74 45339.66 60169.5 226337.9 66172.54 72242.78 74892.87 102107.5 61320.34 214578.8 175116.2 39081.06 86616.69 39298.97 34224.37 218278.1 105725.6 208241.3 61501.77 33315.54 34055.64 57915.59 62001.31 50642.79 21298.59 69191.8 47148.21 23275.92 90535.37 30084.7 31917.3 72081.37 197914.9 102438.1 36576.26 194667 57212.19 434210.9 1491954 29848.86 32073.81 71561.34 136376.6 22510.79 44363.08 39985 35256.62 493483.7 57166.46 25642.74 150237.9 14877.16 84658.04 113783.7 52529.57 161467.4 46300.65 39826.78 135437.1 167058.5 36725.7 38088.35 53998.03 63718.5 56593.15 53198.46 148926.3 30838.88 34026.84 50353.58 21106.66 34280.6 21504.04 40061.12 67636.72 34169.64 30411.79 35580.31 49106.43 53501.51 28335.43 39245.98 51502.45 47582.59 359776.4 155241.4 140636.2 79333.06 34764.26 240510.8 51872.17 79974 75647.65 336349.8 93184.66 66212.21 55221.07 86306.96 82533.74 30909.57 59182.83 72078.26 5-Acetylamino-6-amino-3-methyluracil 26554.4 20309.9 20629.54 10229.84 4089.671 5195.119 4943.136 3588.237 21686.96 1299.756 2441.944 9189.613 6326.687 17011.24 2477.908 14045.42 5886.709 4717.371 1519.219 2053.992 11038.06 28957.52 4745.351 9883.011 1921.776 7499.732 2520.808 12263.23 6919.307 12916.15 4601.401 29231.57 4069.259 4357.813 3487.69 40153.12 30710.92 633.2373 8517.44 3132.146 6951.454 6206.03 3143.829 13235.79 6202.28 8384.446 8319.987 210.3136 62.71253 1449.816 26490.92 3283.577 4786.618 7029.312 15119.95 290.5304 15722.99 3203.676 7153.044 15434.01 3899.277 1786.757 1220.353 5572.607 6366.49 3967.718 9631.633 32471.67 29567.22 14640.11 14529.15 4938.474 4311.295 3934.296 5171.401 4757.01 5049.143 5999.59 733.8851 1204.849 14977.68 4928.477 965.7229 1576.978 31607.92 3259.974 10178.55 9054.435 3208.172 1247.72 4111.578 13634.72 12022.7 20728.73 31810.85 18517.84 11562.37 8445.374 1720.451 9946.654 4939.652 9690.12 5733.095 3750.777 126.9035 9900.018 14849.07 9815.046 4352.425 3583.031 5986.085 7435.758 3675.487 4-Pyridoxic acid 295.5157 987.6989 259.9027 1145.531 29.10775 5378.536 2616.56 1505.424 557.2615 6075.78 420.5975 362.0097 778.3684 703.2115 140.5912 187.3078 5869.635 1261.457 295.5375 904.7397 4439.182 238.2891 620.7046 1129.863 667.0098 1241.802 179.3309 2407.494 683.7917 14689.97 1435.439 3428.34 293.844 1138.319 667.1794 166.0655 22.82662 2784.503 19500.37 645.0211 341.4398 195.2979 228.5272 361.7468 403.0751 72.56302 9982.81 606.8874 3134.239 235.3285 521.281 1931.258 432.386 23.22986 40.83986 201.1592 585.462 271.1353 465.1177 369.2002 77.18672 323.8925 167.674 1134.331 522.3897 229.4737 91.74136 65.87878 338.7535 536.5952 105.0246 214.3533 7938.749 6080.726 219.3371 402.5103 182.7815 164.8581 99.31595 1386.661 416.7544 88.62979 86.5893 768.5299 667.287 303.2776 138.3899 669.3885 34.0073 149.7084 2439.309 10341.08 72683.42 686.5494 230.4313 269.0671 401.7569 2305.247 421.0239 510.6745 502.639 650.7936 870.3096 111.7677 1333.339 576.084 46.82508 394.4931 641.2722 652.8 1413.22 20.16913 107.5751 Triamterene 1528.7 1320.569 1026.923 6555.298 2216.651 1086.612 4455.771 5416.028 1660.299 1285.666 18159.71 1226.95 1877.277 24663.4 1955.147 919625.1 2746.781 1308.161 1528.232 36928.91 1241.505 1243.511 1034.287 2431.497 12240.67 1201.139 1588.809 52946.17 660.2998 10074.86 15468.39 634.8061 657.6943 14213.93 877.969 1786.431 683249.1 9860.348 1853.04 1151.784 1323.961 1509.651 13952.9 2958.549 875.7162 16499.22 19885.09 28141.71 33466.79 1771.799 1287.138 766.2897 1009.833 5350.418 283919.9 1011.211 14975.1 1776.113 779.993 782.2229 1045.34 494.4809 1424.919 10028.38 23134.32 6042.7 3552.157 4092.725 11307.09 3818.65 1205333 2795.054 6246.8 12625.51 4391.135 5224.165 2224.919 1835.185 2130.187 5509.154 31039.08 7918.773 6114.535 9661.797 51356.04 3435.78 8378.667 32309.58 1768.567 1573.303 11777.56 1565.958 10700.17 1845.613 2897.395 3998.944 8412.908 2393.841 8714.494 23547.05 4230.774 28544.76 2091.25 14976.29 26494.11 34230.12 10700.9 22005.83 1666.605 15358.94 1944.042 1985.143 1362.338 Thiocarlide 14.67117 7.435403 125.6709 402.558 272.6155 25.85666 707.7788 388.0205 6039.006 365.593 822.6568 162.826 1041.8 937.1171 373.7273 223.4898 873.1224 544.7855 323.8911 448.0412 482.4286 898.1218 624.2151 569.9935 659.3723 89.58085 370.5105 157.0167 277.1085 809.5174 331.4035 45.27739 133.4908 455.3483 240.5034 105837.5 2557.995 36.8633 1050.145 4138.829 53306.95 229.6124 1.412499 1865.922 11.0456 111712.4 143.5971 17.90635 65.63299 18.6007 2163.36 58.36775 63.99601 102243.7 47.95171 69.47642 92643.78 95586.58 67.11437 26.05641 28.66048 67.30034 108279.1 16282.34 160693.9 1669.464 152111.6 273.086 3993.882 134974.2 97061.11 136177.7 131730.5 122983.7 957.6275 102186.5 105860.2 106341.8 105370.4 75287.74 16437.08 94828.03 100884.2 95102.64 128119.6 2630.889 106952.8 102044.7 89286.47 71226.32 64849.94 59230.81 93929.86 7574.711 1882.922 104085.1 93109.27 2703.744 75.40594 77874.87 509.0193 67.84138 1723.136 82542.92 76778.64 78997.58 81027.71 62.47897 81996.32 73053.55 72862.28 6023.141 69560.06 N-Acetylimidazole 479587.6 440818.3 456464.4 552155.6 453636.6 433534.1 575730.8 532220.6 415572.7 445808.9 375597.9 509417.2 391011.5 567913.8 611051.7 489461.2 551302.3 374571 508803.9 493198.9 550532.9 527501.5 526035.6 413492.7 515944 433814.9 609537.5 574862.4 481210.7 449797.6 471989.8 526458 453518.1 653119.2 626218.6 836027.7 594000.3 686229.6 705637.1 630661.2 724763.5 729220.1 685373.2 592032.1 707460.4 776320.4 681891.2 707011.6 610329.2 651527.6 680786.7 572790 462611.3 809095.1 380124.2 647407.1 633316.9 835759.4 1026413 397939.1 802222.1 772843.6 684291 533702.6 542865.4 386819.6 416964.3 580657.8 550233 508228.4 657396.8 433559.2 466008.6 483742.1 486484 425642.3 446721.7 507954.6 556195.1 721019.5 469782.2 542773.7 432815.6 477289 544396.3 560290.7 625778.1 538346 564140.2 545497.2 441957.8 458118 518944.7 718105.1 612368 689837.7 636013.7 644965.1 609109.2 594750.4 717092.8 713163.7 636149.8 874024.4 862399.6 785293.8 905652.8 777917.1 672955.9 637518.2 710151.4 758406 710114.7 3-Deazaadenosine_3 1.152941 0.2378832 9.278072 0.003702904 7.739579 2.766555 3.325778 3.273609 15.74315 0.08084723 8.848571 0.8970836 2.928598 17.89603 0.01309216 6.872792 3.32914 0.1404719 0.1886823 17.02852 3.834899 2.208154 3.050048 2.723161 8.822474 0.5548951 1.367952 64.46676 2.070101 27.35745 13.08228 0.5049514 2.011677 641.1025 73.9452 37597.38 254.423 47519.65 844.921 1423.296 12582.9 963.5884 31.5205 250.0802 49.67438 8168.874 653.3077 1168.886 1323.767 68.80266 1874.188 134.0581 461.4153 41988.18 98.36455 42.90043 19715.39 15404.77 177.0163 6.268309 24.27953 58.05488 5192.605 564.0891 5384.143 61.98989 3570.613 42.53636 239.941 3915.589 3.042615 1464.676 2243.375 1544.701 91.19646 1.01419 7.36339 4260.655 8098.766 5741.409 1345 0.4066319 0.9114693 1.936683 5786.701 0.4057471 7423.087 4931.103 4166.244 5467.569 3962.089 3131.578 3.57275 679.8082 0.3359424 7518.483 7583.133 227.9118 165.2732 6361.443 1.51665 484.127 602.6733 9764.355 0.7078897 7224.598 12865.7 998.5427 10159.48 0.5878921 10795.14 15428.45 0.8627335 Norfenfluramine 1425205 1543681 1827549 919759 694954.6 830541.8 852196 995315.8 902806.6 689788.6 694255.7 495341.2 590694.1 474873.6 501365.5 563154.3 411035 450621.3 384420.4 338802.3 342790 226073.3 322111.4 372091.3 263704.5 261819.7 199947.2 222348.7 192355.9 126422.9 172757.4 89530.19 79230.8 868803.8 954694.1 1251917 1807945 1465057 1851758 1520497 1941017 1498911 2155600 2668905 256793.5 201847.4 863505.4 751464.8 989823.6 874176.1 971970.2 1091033 235149.1 634247.8 420951.9 516059.5 565570.2 570859.1 738652.3 494496.1 432156 322342.7 255872.7 492475.2 226417 258208.9 419135.2 723019.1 805870.7 122374.2 9042.251 79199.93 89829.17 77067.08 74270.22 112706.6 266146.3 307891.9 335476.8 96282.7 55684.14 72673.2 69474.93 86517.33 229276.4 109553.3 36676.3 33069.85 41393.29 37653.22 29051.74 41025.93 62922.84 68469.3 33482.63 72123.89 94510.24 92945.9 43773 117622.4 110179.6 118903.1 184188.3 51506.28 50035.77 60057.61 65718.6 22880.45 76691.09 67109.54 68654.84 75322.46 58259.65 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG.ID Compound LPC 16:0/0:0_1 C04230 6.07_495.3314n D-Tryptophan C00078 6.92_204.0896n Edetic acid_1 C00284 11.67_292.0896n Octadecadienoic acid C01595 0.99_298.2500n C18:3 FA C06426 0.96_296.2343n PC 38:4_1 NA 4.52_809.5915n Betaine NA 7.30_117.0787n Phenylalanine C00079 6.38_165.0787n Phenylacetaldehyde C00601 6.37_148.0523n SM 18:1;O2/16:0_1 C00550 5.45_702.5656n PC 36:4_1 NA 5.24_781.5603n PC 38:6_1 NA 5.22_805.5596n Buphedrone_1 NA 2.05_195.1255n Edetic acid_2 C00284 11.11_292.0898n Glutamic acid C00025 10.67_147.0530n Threonine C00188 9.22_119.0581n cis-4-Hydroxyproline C01157 9.07_131.0581n Taurine_1 C00245 8.98_125.0145n 7-Hydroxymitragynine NA 0.95_431.2761n .gamma.-Glutamyl-(S)-allyl-L-cysteine NA 0.99_336.1030n Pyridoxine NA 1.10_185.0685n 4-Fluoraniline C11014 1.10_129.0618n MMV687248 NA 1.42_338.1185n MMV028694 NA 1.48_332.1362n PE O-18:2/20:4 NA 1.08_769.5587n PC 38:6_2 NA 4.48_805.5598n PC 34:2_1 NA 4.58_741.5662n PC 33:1_1 NA 4.70_763.5705n PC 16:0/16:0_1 C00157 4.76_733.5583n Trigonelline_1 C01004 4.85_137.0475n PC 40:6_1 NA 4.93_833.5906n PC 36:2_1 NA 5.28_747.6142n SM 18:1;O2/16:0_2 C00550 5.94_702.5656n Isoleucine C00407|C00123 6.54_131.0945n N-Methyl-proline NA 6.83_129.0788n Pro-Phe NA 6.91_262.1340n DL-2-Fluorophenylglycine NA 6.93_147.0683n Galactosamine C00329 7.25_179.0790n Trigonelline_2 C01004 7.43_115.0655n Pipecolic acid_1 C00408 7.83_129.0788n Clenbuterol NA 7.84_138.0427n Benzoic acid C00082 7.98_140.0472n Proline; CE10; ONIBWKKTOPOVIA-BYPYZUCNSA-N C00148 8.14_115.0633n 4-Hydroxybenzaldehyde C00633 8.34_139.0990n 4-BENZOYLBUTYRIC ACID NA 9.95_313.9958n Ergothioneine C05570 9.38_229.0880n m-chlorophenylpiperazine (m-CPP) C11738 9.15_196.0820n Taurine_2 C00245 8.99_250.0286n Tyrosine_1 C00082 7.97_268.1053n Norphenylephrine NA 7.98_135.0681n 3-Hydroxybiphenyl NA 7.98_148.0846n Methionine C00073 7.22_149.0509n Flumequine NA 6.86_307.0894n LPC 18:0/0:0_1 C04230 6.20_567.3310n CAR 8:0 C02838 6.20_287.2087n SM 18:1;O2/24:1_1 C00550 5.82_812.6741n LPC 18:0/0:0_2 C04230 5.59_567.3310n PC 38:4_2 NA 5.22_809.5913n PC 38:4_3 NA 5.22_771.6140n PC 34:2_2 NA 5.20_817.5960n Lenticin C09213 5.11_292.1417n PC 16:0/18:2_1 NA 5.03_841.5205n PC P-18:0/18:1(9Z)_1 NA 4.94_793.5962n PE 36:2_1 NA 4.68_760.5789n PC 16:0/16:0_2 C00157 4.68_773.5548n Sphinganine C00836 2.19_301.2973n Phytosphingosine C12144 2.40_317.2922n 1,2-Dilinoleoyl-sn-glycero-3-phosphocholine NA 3.07_809.5542n 7-Methylguanine C02242 3.46_165.0648n Fenoxanil NA 10.63_328.0750n gamma-Glutamylglutamine C05283 11.15_275.1109n Flecainide C07001 11.60_392.1532n Choline phosphate_1 NA 15.59_183.0657n Arginine C00062 15.86_174.1114n Pipecolic acid_2 NA 16.71_129.0788n Lysine C00047 16.71_146.1054n Ornithine; CE10; AHLPHDHHMVZTML-BYPYZUCNSA-N C00077 16.98_132.0898n Valdecoxib C00284 10.68_292.0879n Nitenpyram_1 NA 10.65_287.1445n 2-Hydroxypyridine NA 1.07_96.0442m/z PE 16:0/18:2_1 NA 1.12_716.5197m/z Plerixafor NA 1.13_503.4556m/z 4-Hydroxyquinoline NA 1.25_146.0598m/z Phe-Phe NA 1.54_313.1537m/z L-threo-Sphingosine NA 1.59_300.2889m/z Creatinine_1 C00791 2.38_114.0660m/z Creatinine_2 C00791 2.38_155.0924m/z D-erythro-N-stearoylsphingosine C00319 2.40_282.2784m/z Creatinine_3 C00791 2.87_227.1245m/z 4-Hydroxybenzotriazole NA 2.88_136.0479m/z PC 14:0/16:0_1 NA 3.00_766.5720m/z Hypoxanthine C00262 3.37_137.0456m/z N-Methyl-L-threonine_1 NA 4.24_134.0809m/z PC 38:4_4 NA 4.28_854.5659m/z PC 16:0/16:0_3 C00157 4.28_778.5429m/z Kynurenic acid C01717 4.28_190.0496m/z Cytidine; CE10; UHDGCWIWMRVCDJ-XVFCMESISA-N NA 4.33_226.0822m/z PE P-38:6 NA 4.42_748.5264m/z PC 40:6_2 NA 4.45_834.5975m/z PC 36:2_2 NA 4.45_830.5647m/z PC P-42:5 NA 4.46_850.6650m/z PE P-40:6 NA 4.50_776.5564m/z PC 36:2_3 NA 4.55_768.5878m/z PE 16:0/18:2_2 NA 4.56_716.5209m/z PE P-38:4 NA 4.56_752.5567m/z PE P-36:4 NA 4.59_724.5258m/z PC 34:2_3 NA 4.65_740.5574m/z PE 36:2_2 NA 4.71_744.5533m/z PC 14:0/16:0_2 NA 4.79_706.5366m/z PC P-34:2 NA 4.98_742.5734m/z PC 35:2_1 NA 5.01_772.5830m/z PC 33:1_2 NA 5.03_746.5682m/z PC 32:1_1 NA 5.04_732.5521m/z PC 36:4_2 NA 5.21_764.5572m/z PC 36:2_4 NA 5.25_768.5877m/z CAR 18:1_1 NA 5.25_426.3567m/z PC 35:2_2 NA 5.26_813.6173m/z PC 16:0/16:0_4 C00157 5.26_778.5368m/z PC 35:2_3 NA 5.28_789.6130m/z Choline phosphate_2 NA 5.31_184.0730m/z SM 18:1;O2/16:0_3 NA 5.32_744.5872m/z Fenchone_1 NA 5.34_216.1388m/z SM 18:1;O2/24:1_2 C00550 5.36_830.7147m/z 2-(5-Oxovaleryl)phosphatidylcholine NA 5.40_594.3752m/z (-)-.alpha.-Kainic acid NA 5.55_214.1073m/z 1-pentadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine_1 NA 5.58_482.3232m/z 1-pentadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine_2 NA 5.75_482.3235m/z CAR 18:2 NA 5.76_424.3409m/z C16:0 AC C02990 5.79_400.3410m/z SM 18:1;O2/12:0_1 C00550 5.80_647.5112m/z C14:0 AC NA 5.86_372.3099m/z SM 18:1;O2/12:0_2 C00550 6.00_647.5107m/z CAR 6:0 NA 6.26_260.1849m/z PRI_303.1340_15.8 NA 6.26_303.1364m/z 1-pentadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine_3 NA 6.32_504.3047m/z LPC P-18:0 or LPC O-18:1 C04230 6.33_508.3748m/z C18:0,OH AC NA 6.39_360.2733m/z Methylguanidine C02294 6.43_74.0713m/z Kynurenine C00328 6.55_209.0916m/z 2-Oxindole-3-acetate NA 6.55_192.0651m/z C8:4 AC (Phenylacetylcarnitine) NA 6.55_280.1535m/z 4-Hydroxy-L-isoleucine_1 NA 6.60_148.0965m/z LPC 16:0/0:0_2 C04230 6.72_496.3386m/z 1-Methyladenosine C02494 6.93_282.1187m/z Myclobutanil NA 6.95_289.1207m/z Cys-Gly or Gly-Cys_1 C01419 7.20_179.0480m/z Hydroxyhippurate(2) NA 7.26_196.0633m/z 3-Aminobenzamide NA 7.46_137.0707m/z Vasicinone NA 7.49_203.0811m/z C3:0 AC (Propionylcarnitine) C03017 7.59_218.1382m/z Urocanic acid C00785 7.60_139.0499m/z Valine_1 C00183 7.63_159.1125m/z N-(1-Deoxy-1-fructosyl)leucine|N-(1-Deoxy-1-fructosyl)isoleucine_1 NA 7.66_294.1538m/z Isobutyrylglycine NA 7.74_146.0809m/z Nordeprenyl NA 7.82_174.1234m/z Carbadox NA 7.86_263.0730m/z Isocarbamid NA 7.87_186.1233m/z N-Acetylhistidine C02997 7.96_198.0869m/z N-Methyl-DL-alanine_1 C02261|C05145|C01026 8.05_104.0704m/z N-(1-Deoxy-1-fructosyl)valine_1 NA 8.33_280.1382m/z CAR 2:0 C02571 8.45_204.1226m/z 3-Cysteinylacetaminophen NA 8.53_271.0738m/z 1-Methylhistidine C01152 8.92_170.0921m/z 4-Hydroxy-L-isoleucine_2 C10144|C10144 9.00_148.0965m/z Ethopabate NA 9.12_238.1070m/z N-Acetylornithine NA 9.14_175.1074m/z 2-amino-3-methanesulfinylpropanoic acid NA 9.74_152.0373m/z 4-Nitroquinoline N-oxide NA 9.88_232.0663m/z Isopropylbenzene NA 9.95_187.0449m/z 2-(1-ETHOXYETHYL)OXY-2-PHENYLETHANAL NA 9.99_269.1390m/z Carnitine C00318 10.07_184.0942m/z MMV676881 NA 10.65_301.0999m/z gamma-Glutamylthreonine NA 10.66_249.1075m/z Piperazine, 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]- NA 10.67_315.0689m/z 2-Methyl-6-phenyl-4H-pyran-4-one_1 NA 10.68_187.0711m/z 3-Indolepropionic acid NA 10.76_190.0900m/z H-Pro-Hyp-OH NA 10.76_229.1178m/z Aspartic acid C00049 10.78_134.0446m/z Histidine_1 C00135 10.79_156.0765m/z 3(4'-Chlorophenyl)-4,6-dimethylcoumarin NA 10.95_285.0686m/z Nitenpyram_2 NA 11.21_271.0893m/z Citrinin C16765 11.34_233.0769m/z 2-Methyl-6-phenyl-4H-pyran-4-one_2 NA 11.42_187.0711m/z Medazepam D01292 11.62_271.1031m/z Azoxystrobin (free acid) NA 11.85_372.0999m/z alpha-Hydroxytriazolam NA 12.42_359.0425m/z L-a-glutamyl-L-Lysine C04700 12.53_276.1547m/z Cystathionine C00542 12.71_223.0742m/z Asp-Arg NA 13.04_290.1453m/z Epsilon-(gamma-Glutamyl)-lysine_1 NA 13.59_276.1547m/z Homoarginine C01924 15.08_189.1343m/z Fructosyllysine C16488 16.59_309.1647m/z Ne-Methyl-Lysine C02728 17.06_161.1281m/z N-6-Trimethyllysine C03793 18.86_189.1594m/z Putrescine NA 19.28_89.1072m/z O-Phosphotyrosine NA 15.50_262.0500m/z Aminophenazone C07539 14.63_232.1399m/z Symmetric dimethylarginine C03626 14.06_203.1500m/z Epsilon-(gamma-Glutamyl)-lysine_2 NA 13.02_276.1547m/z Histidine_2 C00135 12.36_156.0766m/z Histidine_3 C00135 11.50_156.0766m/z Acetylcholine C05543 11.27_146.1173m/z C6:0,DC AC (O-Adipoylcarnitine) NA 11.18_290.1592m/z sn-Glycero-3-phosphocholine C00670 11.16_258.1094m/z 5-Amino-1-pentanol NA 10.80_104.1068m/z Val-Ser NA 10.76_205.1179m/z 3,3',4',5-tetrahydroxy-7-methoxyflavone NA 10.75_317.0634m/z Flunitrazepam NA 10.68_314.0954m/z 3-Methylhistidine C01152 10.65_170.0921m/z Gabapentin NA 10.64_172.1329m/z Baclofen D00241 10.53_214.0563m/z Histidine_4 C00135 9.84_156.0765m/z 5-Oxo-D-proline C02237 9.81_171.0761m/z Methionine sulfoxide NA 9.79_166.0530m/z 3-Deazaadenosine_1 NA 9.66_267.1095m/z Creatine_1 C00300 9.32_263.1454m/z Creatine_2 C00300 9.31_132.0765m/z N-Methyl-L-threonine_2 NA 9.30_134.0830m/z Ala-Leu or Leu-Ala NA 9.29_203.1386m/z beta-Alanine C00041 9.24_90.0548m/z gamma-glutamyl-L-isoleucine |gamma-glutamyl-L-leucine NA 9.00_261.1438m/z N-Methyl-L-threonine_3 NA 8.88_134.0809m/z C4:0,OH AC (Hydroxybutyrylcarnitine) NA 8.70_248.1486m/z N-epsilon-acetyl-L-lysine C02727 8.69_189.1230m/z 4-Hydroxy-L-isoleucine_3 C10144|C10144 8.66_148.0965m/z Methylimidazoleacetic acid C05828 8.54_141.0656m/z N-Methyl-DL-alanine_2 C02261|C05145|C01026 8.45_104.0704m/z C9H17NO3 NA 8.44_188.1278m/z Acetylcarnosine NA 8.42_269.1237m/z N-(1-Deoxy-1-fructosyl)valine_2 NA 8.34_262.1278m/z Cer 18:1;O2/2:0 C06124 8.31_380.2548m/z 4-Hydroxy-L-isoleucine_4 C10144|C10144 8.29_148.0965m/z N-(1-Deoxy-1-fructosyl)leucine|N-(1-Deoxy-1-fructosyl)isoleucine_2 NA 8.29_294.1537m/z CAR 4:0;OH,Me NA 8.19_262.1641m/z O-t-Butyl-L-serine, methyl ester NA 8.19_176.1278m/z Proline C00148 8.14_157.0968m/z C9H15NO3 NA 8.04_186.1120m/z Tyrosine_2 C00082 7.98_182.0808m/z Acetaminophen NA 7.81_152.0703m/z 2-(1',2',3',4'-Tetrahydroxybutyl)quinoxaline NA 7.81_251.1019m/z Betonicine C08269 7.75_160.0965m/z MMV019838 NA 7.74_413.0823m/z Glu-Asp NA 7.74_245.0738m/z 3-(1-Pyrazolyl)-alanine NA 7.68_156.0765m/z N-(1-Deoxy-1-fructosyl)leucine|N-(1-Deoxy-1-fructosyl)isoleucine_3 NA 7.67_276.1433m/z 4-Hydroxy-L-isoleucine_5 NA 7.49_148.0965m/z Valine_2 C00183 7.28_118.0860m/z Cys-Gly or Gly-Cys_2 C01419 7.10_179.0481m/z CAR 3:0;2Me C02862 6.98_232.1537m/z Proline betaine C10172 6.93_144.1016m/z Choline_1 C00114 6.90_105.1100m/z 5-Hydroxytryptophol NA 6.90_178.0859m/z Choline_2 C00114 6.90_105.1129m/z Piperidine C01746 6.79_86.0963m/z C5:1 AC (Tiglylcarnitine) NA 6.77_244.1537m/z C8:0,OH AC (Hydroxyoctanoyl carnitine) NA 6.75_304.2109m/z Indoleacetic acid NA 6.57_176.0654m/z Aniline NA 6.55_94.0650m/z Buphedrone_2 NA 6.47_178.1184m/z (S)-Homostachydrine C08283 6.44_158.1172m/z LPC O-18:0 NA 6.32_510.3900m/z LPC 17:0/0:0 C04230 6.26_510.3543m/z LPC 18:0/0:0_3 C04230 6.24_524.3700m/z SM 18:1;O2/22:1_1 C00550 6.09_785.6507m/z Choline phosphate_3 NA 5.85_184.0731m/z SM 18:1;O2/22:1_2 C00550 5.81_826.6837m/z SM 18:1;O2/16:0_4 C00550 5.76_741.5284m/z CAR 18:1_2 NA 5.73_426.3567m/z Fenchone_2 NA 5.69_153.1222m/z Ephedrine C01575 5.68_148.1118m/z PC 16:0/16:0_5 C00157 5.35_734.5674m/z PC 16:0/16:0_6 C00157 5.31_756.5521m/z C16:0 AC(1) (L-Palmitoylcarnitine) C02990 5.30_400.3410m/z PC 34:2_4 NA 5.30_775.6012m/z PC 32:1_2 NA 5.27_754.5376m/z PC 34:2_5 NA 5.25_780.5510m/z PC 38:4_5 NA 5.21_832.5813m/z SM 18:1;O2/16:0_5 NA 5.20_766.5724m/z Pro-Cys or Cys-Pro NA 5.16_219.0793m/z PC 38:4_6 NA 5.14_854.5704m/z 1,2-Didocosahexaenoyl-sn-glycero-3-phosphocholine NA 5.10_878.5704m/z PC 37:6 NA 5.03_858.4911m/z PC 33:4 NA 4.70_740.5215m/z PE 38:6 NA 4.70_764.5215m/z Choline phosphate_4 NA 4.67_184.0730m/z PE P-38:5 NA 4.56_750.5422m/z PC P-36:5 NA 4.49_764.5576m/z PC 14:0/16:0_3 NA 4.45_766.5735m/z PE P-36:2 NA 4.39_728.5568m/z PC 16:0/18:2_2 NA 4.24_802.5336m/z 2-Amino-2-deoxy-D-mannose NA 3.66_162.0758m/z N2,N2-Dimethylguanosine NA 3.14_312.1294m/z PC P-18:0/18:1(9Z)_2 NA 3.06_794.6026m/z 1-Docosahexaenoyl-2-stearoyl-sn-glycero-3-phosphocholine NA 3.00_834.5975m/z 1-Acetyl-4-piperidinamine NA 2.41_143.1176m/z Desmethylolanzapine NA 2.26_299.1381m/z PE 16:0/18:2_3 NA 2.15_716.5199m/z Nicotinamide N-oxide NA 2.03_139.0499m/z 3-Deazaadenosine_2 NA 1.97_267.1055m/z Pterostilbene C15497 1.89_257.1124m/z 3-Deazaneplanocin A NA 1.80_263.1099m/z Varenicline NA 1.79_212.1177m/z 5-Acetylamino-6-amino-3-methyluracil C16366 1.59_199.0822m/z 4-Pyridoxic acid NA 1.16_184.0601m/z Triamterene D00386 1.11_254.1142m/z Thiocarlide NA 1.06_401.2221m/z N-Acetylimidazole C05130 1.02_111.0551m/z 3-Deazaadenosine_3 NA 1.00_267.1051m/z Norfenfluramine NA 0.95_204.1048m/z METABOLITES_END #END