#METABOLOMICS WORKBENCH yuewu_20241117_143631 DATATRACK_ID:5378 STUDY_ID:ST003636 ANALYSIS_ID:AN005971 PROJECT_ID:PR002243
VERSION 1
CREATED_ON December 18, 2024, 2:28 pm
#PROJECT
PR:PROJECT_TITLE Individual glycemic responses to carbohydrates vary and reflect underlying
PR:PROJECT_TITLE metabolic physiology
PR:PROJECT_SUMMARY Elevated postprandial glycemic responses (PPGRs) are associated with type 2
PR:PROJECT_SUMMARY diabetes and cardiovascular disease. PPGRs to the same foods have been shown to
PR:PROJECT_SUMMARY vary between individuals, but the systematic characterization of the underlying
PR:PROJECT_SUMMARY physiologic and molecular basis is lacking. We measured PPGRs using continuous
PR:PROJECT_SUMMARY glucose monitoring (CGM) in 55 well-phenotyped participants challenged with
PR:PROJECT_SUMMARY seven different carbohydrates administered in replicate under standardized
PR:PROJECT_SUMMARY conditions. We also measured the effects of preloading a rice meal with fiber,
PR:PROJECT_SUMMARY protein, or fat (“mitigators”). To examine the physiologic and molecular
PR:PROJECT_SUMMARY basis for inter-individual PPGR differences, we performed gold-standard
PR:PROJECT_SUMMARY metabolic tests and multi-omics profiling. We discovered: 1. Postprandial
PR:PROJECT_SUMMARY glycemic responses (PPGRs) to different standardized carbohydrate meals vary
PR:PROJECT_SUMMARY between individuals. 2. Individuals’ PPGRs are associated with their metabolic
PR:PROJECT_SUMMARY phenotypes, including insulin resistance. 3. Individual’s PPGRs can be reduced
PR:PROJECT_SUMMARY in magnitude and delayed by premeal mitigators which is associated with their
PR:PROJECT_SUMMARY metabolic phenotypes. 4. Individuals can be stratified by their PPGRs to
PR:PROJECT_SUMMARY different carbohydrate meals, and PPGR subtypes have distinct metabolic profiles
PR:PROJECT_SUMMARY and multi-omics patterns. 5. Individuals’ metabolic phenotype can be inferred
PR:PROJECT_SUMMARY from both food-specific PPGRs and baseline omics.
PR:INSTITUTE Stanford University
PR:DEPARTMENT Genetics
PR:LABORATORY Michael P. Snyder
PR:LAST_NAME Snyder
PR:FIRST_NAME Michael
PR:ADDRESS 300 Pasteur Drive, M-344A Stanford, California 94305
PR:EMAIL mpsnyder@stanford.edu
PR:PHONE (650) 723-4668
PR:FUNDING_SOURCE NIH
#STUDY
ST:STUDY_TITLE Individual glycemic responses to carbohydrates vary and reflect underlying
ST:STUDY_TITLE metabolic physiology (metabolomics)
ST:STUDY_SUMMARY We measured PPGRs using continuous glucose monitoring (CGM) in 55
ST:STUDY_SUMMARY well-phenotyped participants challenged with seven different carbohydrates
ST:STUDY_SUMMARY administered in replicate under standardized conditions. Plasma sample were
ST:STUDY_SUMMARY collected at baseline visit for metabolomics. The ClinicalTrials.gov
ST:STUDY_SUMMARY registration identifier is NCT03919877.
ST:INSTITUTE Stanford University
ST:LAST_NAME Michael
ST:FIRST_NAME Snyder
ST:ADDRESS 300 Pasteur Drive, M-344A Stanford, California 94305
ST:EMAIL mpsnyder@stanford.edu
ST:PHONE (650) 723-4668
#SUBJECT
SU:SUBJECT_TYPE Human
SU:SUBJECT_SPECIES Homo sapiens
SU:TAXONOMY_ID 9606
SU:GENDER Male and female
#SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS XB59 XB59_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=1.raw
SUBJECT_SAMPLE_FACTORS XB45 XB45_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=2.raw
SUBJECT_SAMPLE_FACTORS XB100 XB100_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=3.raw
SUBJECT_SAMPLE_FACTORS XB14 XB14_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=5.raw
SUBJECT_SAMPLE_FACTORS XB2 XB2_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=7.raw
SUBJECT_SAMPLE_FACTORS XB68 XB68_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=8.raw
SUBJECT_SAMPLE_FACTORS XB70 XB70_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=9.raw
SUBJECT_SAMPLE_FACTORS XB70 XB70_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=10.raw
SUBJECT_SAMPLE_FACTORS XB100 XB100_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=11.raw
SUBJECT_SAMPLE_FACTORS XB18 XB18_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=12.raw
SUBJECT_SAMPLE_FACTORS XB95 XB95_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=13.raw
SUBJECT_SAMPLE_FACTORS XB14 XB14_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=14.raw
SUBJECT_SAMPLE_FACTORS XB70 XB70_3 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=15.raw
SUBJECT_SAMPLE_FACTORS XB101 XB101_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=17.raw
SUBJECT_SAMPLE_FACTORS XB79 XB79_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=18.raw
SUBJECT_SAMPLE_FACTORS XB38 XB38_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=19.raw
SUBJECT_SAMPLE_FACTORS XB24 XB24_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=20.raw
SUBJECT_SAMPLE_FACTORS XB20 XB20_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=22.raw
SUBJECT_SAMPLE_FACTORS XB44 XB44_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=23.raw
SUBJECT_SAMPLE_FACTORS XB95 XB95_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=24.raw
SUBJECT_SAMPLE_FACTORS XB32 XB32_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=25.raw
SUBJECT_SAMPLE_FACTORS XB59 XB59_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=27.raw
SUBJECT_SAMPLE_FACTORS XB111 XB111_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=28.raw
SUBJECT_SAMPLE_FACTORS XB20 XB20_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=29.raw
SUBJECT_SAMPLE_FACTORS XB79 XB79_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=30.raw
SUBJECT_SAMPLE_FACTORS XB54 XB54_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=31.raw
SUBJECT_SAMPLE_FACTORS XB79 XB79_3 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=32.raw
SUBJECT_SAMPLE_FACTORS XB89 XB89_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=33.raw
SUBJECT_SAMPLE_FACTORS XB1 XB1_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=36.raw
SUBJECT_SAMPLE_FACTORS XB68 XB68_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=37.raw
SUBJECT_SAMPLE_FACTORS XB21 XB21_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=38.raw
SUBJECT_SAMPLE_FACTORS XB98 XB98_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=39.raw
SUBJECT_SAMPLE_FACTORS XB79 XB79_4 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=40.raw
SUBJECT_SAMPLE_FACTORS XB54 XB54_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=41.raw
SUBJECT_SAMPLE_FACTORS XB70 XB70_4 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=42.raw
SUBJECT_SAMPLE_FACTORS XB89 XB89_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=44.raw
SUBJECT_SAMPLE_FACTORS XB38 XB38_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=45.raw
SUBJECT_SAMPLE_FACTORS XB107 XB107_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=46.raw
SUBJECT_SAMPLE_FACTORS XB42 XB42_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=47.raw
SUBJECT_SAMPLE_FACTORS XB33 XB33_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=48.raw
SUBJECT_SAMPLE_FACTORS XB33 XB33_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=49.raw
SUBJECT_SAMPLE_FACTORS XB112 XB112_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=50.raw
SUBJECT_SAMPLE_FACTORS XB70 XB70_5 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=51.raw
SUBJECT_SAMPLE_FACTORS XB33 XB33_3 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=52.raw
SUBJECT_SAMPLE_FACTORS XB100 XB100_3 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=53.raw
SUBJECT_SAMPLE_FACTORS XB38 XB38_3 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=56.raw
SUBJECT_SAMPLE_FACTORS XB21 XB21_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=57.raw
SUBJECT_SAMPLE_FACTORS XB62 XB62_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=58.raw
SUBJECT_SAMPLE_FACTORS XB107 XB107_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=59.raw
SUBJECT_SAMPLE_FACTORS XB6 XB6_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=61.raw
SUBJECT_SAMPLE_FACTORS XB34 XB34_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=62.raw
SUBJECT_SAMPLE_FACTORS XB68 XB68_3 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=64.raw
SUBJECT_SAMPLE_FACTORS XB20 XB20_3 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=65.raw
SUBJECT_SAMPLE_FACTORS XB94 XB94_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=69.raw
SUBJECT_SAMPLE_FACTORS XB38 XB38_4 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=71.raw
SUBJECT_SAMPLE_FACTORS XB79 XB79_5 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=72.raw
SUBJECT_SAMPLE_FACTORS XB1 XB1_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=73.raw
SUBJECT_SAMPLE_FACTORS XB44 XB44_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=74.raw
SUBJECT_SAMPLE_FACTORS XB97 XB97_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=75.raw
SUBJECT_SAMPLE_FACTORS XB20 XB20_4 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=76.raw
SUBJECT_SAMPLE_FACTORS XB114 XB114_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=77.raw
SUBJECT_SAMPLE_FACTORS XB33 XB33_4 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=78.raw
SUBJECT_SAMPLE_FACTORS XB22 XB22_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=79.raw
SUBJECT_SAMPLE_FACTORS XB107 XB107_3 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=81.raw
SUBJECT_SAMPLE_FACTORS XB111 XB111_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=84.raw
SUBJECT_SAMPLE_FACTORS XB100 XB100_4 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=85.raw
SUBJECT_SAMPLE_FACTORS XB111 XB111_3 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=86.raw
SUBJECT_SAMPLE_FACTORS XB59 XB59_3 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=87.raw
SUBJECT_SAMPLE_FACTORS XB1 XB1_3 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=88.raw
SUBJECT_SAMPLE_FACTORS XB21 XB21_3 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=89.raw
SUBJECT_SAMPLE_FACTORS XB38 XB38_5 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=90.raw
SUBJECT_SAMPLE_FACTORS XB6 XB6_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=91.raw
SUBJECT_SAMPLE_FACTORS XB21 XB21_4 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=92.raw
SUBJECT_SAMPLE_FACTORS XB21 XB21_5 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=93.raw
SUBJECT_SAMPLE_FACTORS XB65 XB65_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=94.raw
SUBJECT_SAMPLE_FACTORS XB20 XB20_5 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=95.raw
SUBJECT_SAMPLE_FACTORS XB76 XB76_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=97.raw
SUBJECT_SAMPLE_FACTORS XB14 XB14_3 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=98.raw
SUBJECT_SAMPLE_FACTORS XB79 XB79_6 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=99.raw
SUBJECT_SAMPLE_FACTORS XB107 XB107_4 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=100.raw
SUBJECT_SAMPLE_FACTORS XB115 XB115_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=102.raw
SUBJECT_SAMPLE_FACTORS XB94 XB94_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=105.raw
SUBJECT_SAMPLE_FACTORS XB95 XB95_3 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=106.raw
SUBJECT_SAMPLE_FACTORS XB107 XB107_5 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=108.raw
SUBJECT_SAMPLE_FACTORS XB59 XB59_4 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=111.raw
SUBJECT_SAMPLE_FACTORS XB115 XB115_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=112.raw
SUBJECT_SAMPLE_FACTORS XB45 XB45_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=113.raw
SUBJECT_SAMPLE_FACTORS XB100 XB100_5 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=114.raw
SUBJECT_SAMPLE_FACTORS XB89 XB89_3 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=117.raw
SUBJECT_SAMPLE_FACTORS XB6 XB6_3 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=118.raw
SUBJECT_SAMPLE_FACTORS XB68 XB68_4 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=119.raw
SUBJECT_SAMPLE_FACTORS XB43 XB43_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=120.raw
SUBJECT_SAMPLE_FACTORS XB43 XB43_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=122.raw
SUBJECT_SAMPLE_FACTORS XB97 XB97_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=123.raw
SUBJECT_SAMPLE_FACTORS XB2 XB2_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=124.raw
SUBJECT_SAMPLE_FACTORS XB1 XB1_4 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=125.raw
SUBJECT_SAMPLE_FACTORS XB115 XB115_3 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=126.raw
SUBJECT_SAMPLE_FACTORS XB43 XB43_3 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=127.raw
SUBJECT_SAMPLE_FACTORS XB1 XB1_5 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=128.raw
SUBJECT_SAMPLE_FACTORS XB65 XB65_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=129.raw
SUBJECT_SAMPLE_FACTORS XB114 XB114_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=130.raw
SUBJECT_SAMPLE_FACTORS XB97 XB97_3 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=131.raw
SUBJECT_SAMPLE_FACTORS XB25 XB25_1 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=132.raw
SUBJECT_SAMPLE_FACTORS XB112 XB112_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=133.raw
SUBJECT_SAMPLE_FACTORS XB79 XB79_7 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=134.raw
SUBJECT_SAMPLE_FACTORS XB114 XB114_3 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=135.raw
SUBJECT_SAMPLE_FACTORS XB94 XB94_3 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=137.raw
SUBJECT_SAMPLE_FACTORS XB89 XB89_4 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=138.raw
SUBJECT_SAMPLE_FACTORS XB20 XB20_6 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=139.raw
SUBJECT_SAMPLE_FACTORS XB22 XB22_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=140.raw
SUBJECT_SAMPLE_FACTORS XB68 XB68_5 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=142.raw
SUBJECT_SAMPLE_FACTORS XB115 XB115_4 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=145.raw
SUBJECT_SAMPLE_FACTORS XB25 XB25_2 Sample source:plasma | Time:Baseline RAW_FILE_NAME(Raw file name)=147.raw
#COLLECTION
CO:COLLECTION_SUMMARY Participants underwent evaluations, screening tests, and metabolic tests at the
CO:COLLECTION_SUMMARY CTRU after an overnight fast. During the screening and the omics visits, stool,
CO:COLLECTION_SUMMARY urine, peripheral blood mononuclear cells (PBMC), plasma, and serum samples were
CO:COLLECTION_SUMMARY collected. Some individuals had multiple omics visits to monitor omics changes
CO:COLLECTION_SUMMARY throughout the study.
CO:SAMPLE_TYPE Blood (plasma)
CO:STORAGE_CONDITIONS -80℃
#TREATMENT
TR:TREATMENT_SUMMARY Baseline sample no treatment.
TR:HUMAN_FASTING Yes
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY Metabolites and complex lipids were extracted using a biphasic separation with
SP:SAMPLEPREP_SUMMARY cold methyl tert-butyl ether (MTBE), methanol, and water in the deep well plate
SP:SAMPLEPREP_SUMMARY format.
SP:EXTRACT_STORAGE -80℃
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE Reversed phase
CH:INSTRUMENT_NAME Thermo Q Exactive
CH:COLUMN_NAME Agilent Zorbax SBaq column (50 x 2.1 mm, 1.7μm, 100Å)
CH:SOLVENT_A 100% Water; 0.06% Acetic acid
CH:SOLVENT_B 100% Methanol; 0.06% Acetic acid
CH:FLOW_GRADIENT Details in the attachment
CH:FLOW_RATE 0.6 mL/min
CH:COLUMN_TEMPERATURE 60℃
CH:INTERNAL_STANDARD Yes
#ANALYSIS
AN:ANALYSIS_TYPE MS
#MS
MS:INSTRUMENT_NAME new
MS:INSTRUMENT_TYPE Orbitrap
MS:MS_TYPE ESI
MS:ION_MODE 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. RPLC experiments were performed
MS:MS_COMMENTS using a Zorbax SBaq column 2.1 x 50mm, 1.7μm, 100Å (Agilent Technologies, Palo
MS:MS_COMMENTS Alto, CA) and mobile phase solvents consisting of 0.06% acetic acid in water (A)
MS:MS_COMMENTS and 0.06% acetic acid in methanol (B). Data from each mode were independently
MS:MS_COMMENTS analyzed using Progenesis QI software (v2.3) (Nonlinear Dynamics, Durham, NC).
MS:MS_COMMENTS Metabolic features from blanks and those that did not show sufficient linearity
MS:MS_COMMENTS upon dilution in QC samples (r<0.6) were discarded. Only metabolic features
MS:MS_COMMENTS present in >2/3 of the samples were kept for further analysis. Missing values
MS:MS_COMMENTS were imputed by drawing from a random distribution of low values in the
MS:MS_COMMENTS corresponding sample. Intensity drift was corrected using the SERRF (systematic
MS:MS_COMMENTS error removal using random forest) method. Data from each mode were merged and
MS:MS_COMMENTS metabolic features were annotated as follows. Peak annotation was first
MS:MS_COMMENTS performed by matching experimental m/z, retention time, and MS/MS spectra to an
MS:MS_COMMENTS in-house library of analytical-grade standards. Details in the protocol.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS intensity
MS_METABOLITE_DATA_START
Samples XB59_1 XB45_1 XB100_1 XB14_1 XB2_1 XB68_1 XB70_1 XB70_2 XB100_2 XB18_1 XB95_1 XB14_2 XB70_3 XB101_1 XB79_1 XB38_1 XB24_1 XB20_1 XB44_1 XB95_2 XB32_1 XB59_2 XB111_1 XB20_2 XB79_2 XB54_1 XB79_3 XB89_1 XB1_1 XB68_2 XB21_1 XB98_1 XB79_4 XB54_2 XB70_4 XB89_2 XB38_2 XB107_1 XB42_1 XB33_1 XB33_2 XB112_1 XB70_5 XB33_3 XB100_3 XB38_3 XB21_2 XB62_1 XB107_2 XB6_1 XB34_1 XB68_3 XB20_3 XB94_1 XB38_4 XB79_5 XB1_2 XB44_2 XB97_1 XB20_4 XB114_1 XB33_4 XB22_1 XB107_3 XB111_2 XB100_4 XB111_3 XB59_3 XB1_3 XB21_3 XB38_5 XB6_2 XB21_4 XB21_5 XB65_1 XB20_5 XB76_1 XB14_3 XB79_6 XB107_4 XB115_1 XB94_2 XB95_3 XB107_5 XB59_4 XB115_2 XB45_2 XB100_5 XB89_3 XB6_3 XB68_4 XB43_1 XB43_2 XB97_2 XB2_2 XB1_4 XB115_3 XB43_3 XB1_5 XB65_2 XB114_2 XB97_3 XB25_1 XB112_2 XB79_7 XB114_3 XB94_3 XB89_4 XB20_6 XB22_2 XB68_5 XB115_4 XB25_2
Factors Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline Sample source:plasma | Time:Baseline
Glycochenodeoxycholic acid_1 193580 1297505 512909.4 711541.8 264920.7 2875885 793254 1545200 818333.5 596274.9 459147.2 342262.5 3130014 725093.3 116095.6 10739942 1752640 1263657 2231981 266975.7 1755380 359588.9 754278.9 4833494 127756 1045229 682101.3 934652.9 641047.8 465287.9 744925.3 1671430 1185064 969898.6 2453154 202455.1 5575391 4840646 1645206 1591559 4620322 6995758 8022886 1195683 579527.6 1457766 673183.1 1659446 2819023 697249 849182 1426913 1756684 168070 2641301 290181.5 989132.6 939238.3 197133.2 1886830 224197.6 564868.8 688812.6 2995576 266422 469386.4 1262916 288104.1 1159985 1350559 5229572 1003140 1508848 1336317 504532.9 1459174 1003541 1265524 158636.3 1337643 817014.8 713578.8 241663.9 3120357 548741.8 419228.6 1762598 227392.5 853707.7 1195983 1549158 7728188 7241844 234163.1 657213.9 1039039 246210.5 2052838 863794 784450.6 567078.2 182632.2 796925 687458.9 404383.7 374252.5 700975.4 728464.8 443515.2 931200.7 579532.8 453682.9 547325.8
D-Tryptophan 7034167 6158426 5988478 7597884 3403836 6067943 4866919 5771036 6233151 8685228 6891899 7356893 8457428 6406981 5877853 5600327 4936030 6202946 6563542 6808328 6050170 6485975 7302311 8383678 6497124 7163239 6463476 7234083 7763511 4908502 6160748 5274775 7107263 5718725 5665976 5395212 4150513 5268593 5714144 5461536 4732097 5596468 8415217 5185825 4923018 5643492 3467630 2944907 4591146 5798233 5411515 6293278 5244381 3820610 6042555 6520634 7002052 4848476 3579980 5562644 4385453 5212024 6145955 4957015 4512950 5788448 6178320 6139643 6537483 5130424 8190636 5747289 4635777 5548538 4809882 5919315 4302024 6559861 5905876 5921756 6657528 4747622 6555881 7742979 6068510 7702365 5378334 5338966 6608977 6962125 5959839 6998198 6817461 7021227 2988773 5113601 4997448 4654133 6373512 4911745 3876122 6408948 5671996 4443689 6904985 5979210 3746207 6099747 3887298 6005850 5992521 5232853 4715950
1-tridecanoyl-2-hydroxy-sn-glycero-3-phosphocholine 100975633 97587795 94038158 91774149 97894083 81800195 90791769 77109622 96576134 87522084 85790614 91619656 84399467 96381686 98984308 90743810 104353336 84634155 88350496 83820955 96706284 108838412 103407679 84499261 96739572 88599249 86044145 90513250 98275428 78708180 93240098 92278612 91860445 85569922 77597663 84720698 87794934 92521802 86925243 82345508 86844065 86038582 79296270 73613091 83443157 86196144 89226270 83733204 89385947 87715140 80357910 79355144 85911600 82243005 86385075 87352754 82652782 83181819 84351965 80642851 84782881 80702033 79607106 79363122 96095407 88091387 90526544 110223956 94714727 81804456 92402348 86230647 91035877 94974605 89688772 85843183 85655874 89650343 80744050 86911236 81098612 84153084 85100142 86305872 102099440 79342241 92495320 84603334 78761556 78304382 75562065 79825573 80192265 82603607 91985365 101850136 93284297 96658423 84189467 81648259 116807705 84657091 87345299 90018421 80297089 91513885 104795720 108075412 98293756 66959703 82641753 89516929 81924604
LPC 16:0_1 204358437 206879116 162074696 230768275 198691328 155822918 149682120 117994607 131194765 188856834 160044067 209180494 114545316 168113377 191542213 212319848 223070812 155271930 165662538 166247674 211217717 187487998 205196879 126928337 209821568 221909668 221007195 192437402 149009235 179324818 133046669 166639412 232747247 171349937 144838288 171053327 191258039 229311406 149525656 140007010 138398920 170962186 143436704 152626390 162022493 199858514 149774071 154859134 189397062 202015479 117532549 162696212 180760713 166069281 178567622 196922054 110406368 162672311 186534587 193040753 144500031 145381476 184054325 207974403 185753876 141987846 139039132 163632233 162545562 128956187 227092390 112294779 148507986 158984061 153685406 178789834 190494267 211440551 169812167 191921847 145695162 163317990 164733135 205553434 190380477 144513493 198497596 150096733 123937749 166855474 127624943 172955362 180756217 194972650 284034832 167226634 176512269 201695851 153058069 142795011 240212261 209471180 174658118 124705732 173487361 163236532 245868377 285830303 218848245 216349614 174394302 184399136 191890376
C20:4,OH FA(1) 818152.6 550868 602130.1 588348.2 528102.2 528620.8 973397.8 1361282 956812.4 1396354 722604.9 518503.6 412785.4 541259.3 484310.6 530581.9 550299.5 403095.8 360799.7 427363.7 357401.1 503256.7 455984.4 354051.2 387738.3 441140.5 433511.8 402864.1 373176.6 437887.5 464937.8 403499.5 332820.5 2761269 2598239 3168784 3079941 2645868 2432892 3589550 2883926 2911249 2156245 2452960 3033218 2484204 3083935 3243300 2968410 2671482 2578142 2720120 2605686 2928509 3535070 3194941 2908538 3190835 2583647 2425856 3731995 2432448 2579020 2871270 2082207 1929832 1949963 2063039 1698120 8529802 3400474 2048705 1740829 1763719 1604784 1487954 301569 1698324 1627025 1799415 1730892 2563987 1749919 1724715 2114704 1915603 1942764 2199705 2442435 1795139 1995913 2156807 243153.5 248304.9 253498.3 293731.3 276470.7 284107.6 328873.1 253996.3 321713.8 260948 240623.6 315262.2 278961.8 294834.7 276909.3 300171.1 248821 389681.1 248521.5 351197.8 275134.6
N-Acetylarginine 738831 654726.7 711143.6 663607.2 666460.7 605518.1 679735.6 615325.4 733029.3 658488.8 671718 696494.4 651820.2 684636.8 662618.5 628394.3 659909 598677.3 637433 670732.5 709207.1 767512.3 752239.5 622504.7 666419 632117.9 574733.2 681429.4 681239.6 622434.4 675480.8 660466.6 683059.7 547356.1 495765.9 538539.1 517159.8 559220.5 526933.9 575897.6 520876.3 600238 549305.1 514846.9 572409.2 548828.7 556089.2 506391.4 580449.5 589762.7 549500.7 581957.4 581282.2 535067.6 613486 566953.4 605579.8 539503.3 422158.8 529005.1 544351 504812 563196.9 460519.4 631434.6 581496.1 619873.1 702520.5 646565.1 578228 669474.5 626575.5 627107.9 632984.6 598155.3 594879.9 443888.2 657152.2 580311.4 623742.4 608817.3 572636 616838.7 622051.5 672546.4 591747.9 599624.3 629576.1 598091.2 571094.8 555353.3 583228.6 538466.8 566395.8 376997.8 423576.9 385372.8 358409.3 580761.4 577583.7 395316.3 591970.1 592283.1 595351.8 538376.9 591807.9 367957.5 406464.1 369133.7 427531.7 505585.2 577107 526335.9
Naproxen 241555.8 30457.87 17880.53 15315.53 17188.08 13303.83 15547.39 13432.48 16376.46 16033.14 15261.72 15889.7 14119.5 17891.17 18507.7 16554.41 18726.06 15204.54 15936.12 17564.1 17007.5 19199.55 402042.6 12464.6 16432.54 15000.03 13750.21 33764.23 15866.36 13864.99 16437.76 14878.68 16425.87 12809.9 11927.78 14171.05 14907.65 12933.04 13836.73 18442.74 985539.7 9087125 39054.99 13977.24 15102.59 17482.51 16531.26 14505.87 16374.91 16030.18 16980.49 30920.95 13730.78 16511.25 16279.82 15627.13 12627.77 14531.06 17087.88 13549.47 8667734 20310.13 15355.28 18024.29 17547379 47378.1 426465.2 24065.35 12020.1 8235.651 13468.96 12562.78 11132.79 11823.39 13046486 20832.34 24844.44 12351.47 11589.65 13705.24 4800373 12484.98 12276.97 11596.21 16067.72 9821.992 13233.77 12642.03 9285.407 9814.719 9200.31 8638.593 10227.09 11393.81 14032.69 11717.72 12251.32 9855.831 13578.52 12766697 1914921 12130.19 12504.95 22713895 32396.8 3571596 32197.41 20767.52 15636.01 22807.96 10417.46 34633.72 15573.66
Propazine 510496.5 700936.6 265052.5 1168816 380294.7 959719.2 255108.9 180108.5 197003.7 49613.2 276228.4 1208421 130150.7 934695.7 1460752 844637.2 149435.9 379761.8 805851.7 642288 337342.7 554233.4 173078.4 113698.7 687626.9 546634.4 1182224 208728.5 123682 1144349 166634.5 470172.2 1045452 400856.5 171662.2 143716.3 338506.1 452010.8 93289.62 410947.2 729144.4 15700.34 110653.4 502822.6 232931.4 999586.9 115964.3 565776.5 444510.3 792234 192758.3 1113958 414992.5 50988.3 409861.8 891968.1 17279.88 428194.7 337942 448002.1 471346.9 418205.7 710816.2 530566.3 150548.6 352512.2 119775.3 689173.7 25934.24 49554.3 618948.3 897551.3 201907.9 416528.7 598028.9 546846.3 2521504 1206392 989095.5 744753.9 1747317 123252.8 681300.5 602354.4 517971 1780336 679726.1 141155 157196.9 1078825 1371043 135247 101384.1 411374.8 254917.1 58267.99 1280888 113842.5 173686.3 605630.7 568784.3 627789.6 1026231 5782.597 1192486 425989.2 45635.55 116806.6 272140.5 473011.5 862747.4 784005.6 723146
Edetic acid 136268181 113198062 119849147 104336639 124412534 92549528 71434494 85379789 125314347 110995951 88402557 104349249 111797521 102619653 101892623 112355526 101096281 101700341 99044588 109511238 112580686 122533416 114250907 82218195 133897770 106245769 89359240 101360354 119065596 105978560 103618353 102961452 117933691 93007836 84568115 93014297 96251676 87637969 67667360 103067293 75716700 94996694 94014300 83504686 87551329 90835996 91870385 82462721 94816850 89290997 82613111 89607576 92967884 90604268 122868219 86143490 98426987 85620687 6436.012 97505944 101065209 96287502 93331824 72410573 76588752 94530444 88102253 84888784 91688463 71462696 100500298 100754943 87652242 82295187 87244621 89372369 70153082 91537820 72517938 83420100 89883057 85513438 101286173 86628547 95657419 80578319 79334596 73454665 78862244 85768368 83119892 86755997 89753393 83054078 76492907 78585811 78333684 64028212 107740840 90070222 80534912 81669422 78388571 90479170 70789211 98198786 71599790 81903562 81093071 154343493 77801472 81816290 81358638
Glutamic acid 1053163 893148.7 943952.2 835966.3 947020.7 684860.3 577694.8 646646.7 957645.7 868916.7 734366.5 819369.3 838452.8 789565.9 833666.6 904191.7 823088.2 782233.4 740686.6 821009.2 867221.6 973368.1 882844.3 592594.7 1036711 830476.6 721327.5 783625.5 845959 787930 784311.6 748501.3 897680.9 849005 790828.1 895928.6 889377.5 768095.5 546729.1 826403 614506.7 741013.5 681680.5 637530.2 687835.6 712716.5 711808.1 663100.8 730908.9 697308.1 595178 654083.2 681082.2 718805.8 928999.3 680194.2 714870 655690.5 10075.11 718056.5 785767.3 735783.5 692824.2 605860.2 695325.3 773669.3 724293.4 754586.2 699298 552507.1 798472 782947.3 682937.7 646312.2 671641.5 665346.1 519681.1 729494.9 598343.6 664825.1 681404 660469.1 783282.8 652311.7 757149.3 604733.2 624818.4 560841.8 602300.6 649299.8 594609.5 632481.8 770624.5 659081.3 498111.8 493023.2 511729.8 440049.2 986940.5 705497.4 586221.3 599782.2 546647.6 637563.7 512679.9 695272.9 541111.6 605059.9 618871.2 1361372 576786.9 619769.4 608798
Norleucine 4031379 3062710 4132277 2856309 3198152 3843111 4422004 3674647 4413175 3141376 1600093 3885868 3992789 3107508 3592900 2745512 2830590 3959726 4337542 4599994 3006665 3662423 4414328 2666149 3345807 4150104 3586252 4400728 5175263 2689671 3998389 3126807 3944889 3786798 3925762 3976562 3053204 3133359 3902784 3625253 3362542 4410367 4131685 3905123 3956533 3021282 4046234 2636548 3166663 3329656 4628109 3053329 4245880 2412224 3252702 3529962 4929360 4192057 2988111 3961121 3341311 4525513 4746059 2384139 4424063 4555931 4422238 2973642 4762464 3699883 3534287 3924331 4770856 4414411 3525494 4469740 2703026 3510487 3434840 3504209 4120566 3269014 4567802 4150766 3115891 4234779 3398911 4855878 4282295 3761404 3428100 4459187 5211481 4053705 2497667 3527422 2860824 3030941 5899243 3827839 2434454 3837233 5067108 5354112 4758151 4060209 2546969 3626289 3046507 7755587 4142858 6053226 4601497
alpha-N-Phenylacetylglutamine 918328.1 2657460 1379159 1748646 1153887 503184.7 967129.3 523514.9 1343235 1464737 196336.7 929081.7 547831 2199242 605826 521890 1781451 1184345 1149627 968661.1 1500832 836971.8 1255650 691357.8 331056.2 1311722 1084633 1461013 581491 431734.8 2839247 3603340 773521.3 757780.1 426399.7 1241570 479329 962563 988510 1555377 1170950 944398 291330.2 1708980 639930.3 736532.5 1835217 1055837 1178678 994468.9 833576.2 578613.3 624989 426414.1 583172.4 645486.7 964515.7 1394662 1727417 1153860 3083129 2187356 1461538 984088.4 1181587 806043.6 1820970 1764233 1801253 808480.9 332080.6 1419805 1071673 1343790 2342602 2621208 621321.6 606386.1 431205.9 1785522 2247809 399860.4 385011.1 670609.9 1253590 1547814 1593911 1700252 1125121 928649.6 1099095 95096.7 139792.5 1656027 356051.7 649460.8 1470485 159680.2 501974.1 1020693 2593412 1325423 2619779 867526.1 1083259 3143352 846851.8 959988.3 359403.3 2213161 840996.5 1666541 2001637
Quinoline_1 189358.2 296518.1 180948.6 460203.3 156804.3 494028.7 181223.6 221667.8 239297 403212.6 169731.2 351485.2 333551 346743.3 206187.5 140423.5 490060.8 361908 289482.4 230776.6 161890.5 230056.3 248992.8 374715.1 274204.9 436051.4 381702.1 406863 290035.8 343336.6 373184.4 576087.6 264576.5 252793.5 212547 271020.5 158231.6 249581.7 400845.1 173546.3 129309.2 215279.7 204212.6 175940 231734.5 230069.6 209069.4 146790.1 97489.47 145589.5 304662 368567.3 286959.4 93696.91 190106.1 231465 292860.2 288014.1 260716.6 279753.2 193686.4 187714.8 220474.6 235947.2 183691 337880.2 243395.1 312273.3 430045.5 201083.7 201549.6 160752.8 265567.5 260765.4 271377.1 323563.2 183707.9 330128.7 290488.6 276374.9 257161.7 194546.5 174568.3 259612.6 189097.2 400736.2 316018.6 295682.3 197588.6 297480.4 370916.6 302796.4 309907.7 250295.1 144455 237103.4 173994.2 199264.2 256685.5 306185.8 238625.1 209652.5 386206.8 173813 326693.3 258469.1 166663.8 188762.3 180960.9 319560.3 420726.1 315103.6 323249.3
Daidzein-8-C-glucoside 139157.8 130952.4 145079.3 135810.8 136887.8 121072 127035.4 117418.6 148689.9 122563.2 159818.4 168517.4 150430 151786.6 134898.7 151667.9 130678.1 137644.3 145457.2 149581 140079.6 158400.2 172929.6 153615.1 172263.5 164632.3 107681.1 141074.1 138463.6 139161.6 140113.3 148043.6 158207.3 78828.06 87305.53 86517.5 67758.83 46941.82 62200.03 74613 60225.43 80161.75 92433.4 77937.7 54874.44 63905.5 87714.4 56795.32 48208.82 72232.19 87828.91 93664.49 75060.6 55356.35 122493.1 48454.33 78755.63 76708.64 15928.58 104468.9 59589.55 78059.54 83145.76 60216.52 105347.9 115543.5 125542.7 130564.8 116072.9 88161.2 123848.3 126734.3 125894.3 133617.1 121399.2 121212.9 92490.51 143360.3 93927.58 106612.7 127384.1 123015 143143.6 112125.4 141155.9 76634.86 98422 117572.5 115851.3 91511.52 94201.52 124921.9 77564.26 61915.44 40795.72 39447.05 39581.58 42376.93 67010.18 66746.4 48701.94 68666.25 50999.93 72009.76 47581.3 75796.94 33083.27 53255.2 45099.61 67637.49 70396.07 83290.28 43304.33
3-Indolepropionic acid 658315.2 153720.3 85646.95 207235.4 204800 1181984 282487 314875.3 89832.9 314543.7 186831.9 119305 195903.7 616588.4 1273226 46898 273026.5 251391.6 570074.8 140018.8 515231.2 274478.9 191334.9 179864.7 971245.2 131561.5 126237.4 390000.6 371881.7 779723.8 100162.6 521642.2 469905.1 325270.7 207674 239768.8 74031.28 20106.26 103753.8 2446.044 6195.231 217803.8 121509.2 140755.4 210413.3 97831.58 108797.1 233226.9 24057.79 408953.7 366445.8 708255.1 108954.9 55561.6 86860.02 348869.2 217632.6 184575.1 194837.8 102088 44055.16 113937.5 94393.03 54930.02 311201.4 163814.9 67430.32 267549.3 430469 124688.2 54039.7 72563.02 145978.3 304329.4 163702.9 46070.86 910798.7 346129.8 200003.5 41612.16 151405.4 229811.7 277261.2 10305.75 519102.7 232013.5 477204.1 82487.89 254205.6 438636.9 710325.3 230352.8 111701.4 437416 406071.6 179658 150132.3 158582.7 162116.8 282308 142901.4 801742.8 206593 374648.1 177856.4 183765.3 56974.95 173002.1 178314.2 183272.9 991154.9 439281.1 606509.6
Furmecyclox 158550.2 135812 142927.7 128547.6 107139.4 92986.75 143988.2 121455.7 119609 106760.2 103190.3 142075.2 120634.4 95823.31 98509.76 119492.7 114008.9 130425 108229.5 95139.7 114846.5 135227.8 114643.4 83503.23 91255.88 99146.49 91689.84 149380.6 113970.2 101268.7 114689.4 117476.6 100911.7 130066.3 103416.7 115452.2 112334 114809.3 110017.9 98170.36 100482.4 100946.3 88040.35 83535.74 114418 96970.54 94791.62 113469.4 111625.8 88202.58 85589.46 90032 123882.4 91710.09 108342.2 88739.7 81564.47 81118.79 105610.8 91071.77 112384.9 108238.1 109856.7 142552.4 160536.3 140344.7 126223.3 133409.1 117087.4 151385 149255.8 108838.1 122737.4 115780 138945.1 120751.2 97079.19 96440.44 109678 113886.1 131186.8 105737 128723.9 103964.4 129139.8 99507.44 151026.4 133116.8 108977.8 112652.2 113136.2 107963.9 123555.9 130541.2 117281.5 127001.3 120942 113743.3 120894.3 103249 119813.7 104316.8 120189.8 146855.6 134093.2 118337.6 100600.6 126968.1 121309.5 89944.87 89875.74 152812.9 101280.3
Methylprednisolone 308831.2 881950.7 26534.83 223678.4 32305.71 131614.5 85528.57 53865.76 34773.35 32242.41 126592.5 202743.1 50604.72 1677538 431138.7 111444.2 40597.16 52464.24 35222.7 73062.7 310396.4 241774.8 21360.06 63930.78 515555.1 25590.01 444871.5 113547 1821811 150076.3 196732.9 2872156 488349.1 30058.8 36900.1 83027.58 81665.59 31104.92 49051.82 71513.96 43336.94 34198.88 50052.59 61527.06 26733.37 87371.1 143652.6 75880.45 28679.74 39018.58 57658.51 140212.1 38092.25 76382.5 81550.16 401295.1 1056249 12285.16 263792.9 35371.89 782035.2 34795.48 45815.14 21746.51 11849.7 18959.91 21649.83 306723 469157.1 165983 79461.97 157712 210954.9 188802.1 60479.47 42344.22 28356.45 473156.3 354731.7 23659.84 182916.4 54499.11 49353.95 26475.96 352934.7 68462.12 982867.3 12446.58 27679.55 57508.12 136014.4 117087.8 98919.18 424154.2 24704.45 1074573 179010.3 79277.98 1955458 65346.95 561246.7 425362.6 89714.34 152180.6 505257.5 463721 35082.8 111683.2 53310.41 25264.19 191622.4 146195.5 71407.23
Ala-Arg 706232.5 619427.5 649524 224985.6 225582 216218.3 212855.6 145250.7 162499.4 143936.5 91068.88 64155.51 59429.06 66445.39 104510.6 169630.6 338082.6 73345.27 50200.42 40674.64 46938.28 30064.64 42092.37 50494.79 51507.77 77872.87 127234.9 53929.54 41764.52 27948.02 40289.73 30368.73 30903.09 26728.64 17668.48 20623.95 20058.21 19910.33 28821.17 36571.67 49826.16 52461.65 128980.6 178858.7 18816.02 17393.95 20745.48 16053.72 30112.2 39646.86 54563.78 133154.3 23008.14 21224.91 24884.63 26764.15 37890.65 44664.61 46970.59 105061.9 29585.14 22044.89 19031.43 182327.1 40339.94 50772.23 51859.74 33319.78 39197.1 52134.08 47326.1 31287.41 39443.18 30569.86 22222.71 30540.31 9064.603 22853 37550.8 86906.11 34402.15 20455.9 16694.83 21195.7 33262.8 63323.82 36456.52 22623.18 14365.25 12912.67 11804.52 20458.39 7362.322 6632.039 7039.777 5285.09 5867.134 5590.275 6999.85 9646.046 13023.29 25288.4 66425.89 10868.95 8505.448 9280.986 6345.657 5258.238 5690.276 6574.638 10221.81 24413.59 12714.99
5?-CHOLANIC ACID-3?_ 6?_7?-TRIOL_1 91933.44 81766.47 550642.9 130056.3 58077 207694.2 216285.2 194207.8 376763.8 71474.14 450572.6 101803.1 321450.4 195366.6 73583.98 133737.2 107422.1 322238.8 1242328 256913.8 677914.6 149408.1 180093 144835 71218.96 113338.9 155468.7 1431915 1182863 121299.4 113357.2 176010.8 135961.8 195175.3 200205 51624 687807 211912.4 542872.7 181737.9 250930.7 194530.3 122949.3 306316.1 346324.9 1750607 1572235 79952.16 90010.67 89564.91 134370.2 73182.38 186987.7 86256.38 184086.4 92004.46 1752821 406868.4 78253.76 172088 87356.15 162680.7 164807.8 8043002 192979.5 493244.3 132166.8 70064.08 1962924 374326.1 130520.5 89540.39 1715706 293295.3 209341.8 163680.2 193748.6 308635.2 60492.68 1812720 93730.2 121296.2 852985.2 75256.04 59661.51 131098 88972.73 290902.6 88500.76 92830.09 189936.9 140652.7 1129696 90108.99 110199 1608555 76548.96 186323 368806.5 666237 83512.71 73984.87 345324.4 172157.6 126226.1 134763.8 112072.7 61281.87 114096.7 103473.1 131814.5 231344.3 215847.5
9-oxo-OTrE_1 1285479 940236.8 875324.8 982346.9 878315.2 921860.5 1576585 1757726 1338772 1630742 1427859 788358.2 763341.2 1035150 705466.3 800032.8 880570 633352 622925.3 652474.5 655138.1 729264.3 679506.8 642521 593172.4 645769.4 645958.2 620514.4 588840.4 672269.8 567494.3 950576 593967.9 4558670 4288245 4942385 4783991 4921094 4329316 5354185 4252571 4445846 4114309 4112875 4205503 4509682 4812559 4807827 4577912 4341583 4243397 4093772 4200909 4578090 5058199 5408420 4452606 4212420 4873301 4215617 4631497 4635281 4256721 4120730 2700110 2565912 2681576 2968963 2761835 22700892 5423292 2882209 2935771 2906332 2709355 2594485 488705.2 2757875 2523382 2755471 2808874 4600305 2495637 3086075 3047757 2911780 3002600 3364598 3823378 2440743 2627992 3082191 473910.7 461720 513238.8 566506.4 530486 480913.8 547848.5 469909.9 528180.9 509034.8 510626.6 534530.6 596685.8 496492.8 528638.4 512473.6 470507.5 697238.1 460579.6 692478.6 502162.2
Palmitelaidic acid 359095.1 287933.3 278346.8 263781.2 270535.6 268844 397569.7 483549 387679.5 351400.1 373411.1 248863.4 207027.9 327829.4 212591.2 244573.1 263925.5 204449 191156.2 223805.3 193642.4 222587.8 201381.6 186194.8 182456.3 189329.6 203994.5 217117.4 174764.5 230976.8 175786.2 174746.8 176114 993464 938401.8 1124892 1124428 1068549 966965.2 1103694 972715.6 1074516 906215.2 939193.9 987345.9 1104770 1174031 1206884 1108537 1039246 983039.2 984033.2 982390.2 1045439 1170677 1140254 938588 930068 1020586 948244.8 1097192 1024736 1011526 908924.7 670968 640460.4 659997.3 713150.2 639110.6 3302310 1047172 687126.7 663244 706143.1 674118 628968.8 124253.5 670116.3 638698.9 651070 640948.6 1052948 630054.9 712935.6 699015.8 615551.8 681672.5 832205.9 990430.1 591989.3 554729.4 713654.4 123375.6 118716.8 137276.2 131784 121946.2 122347.7 144042.7 137001.3 134498.6 125319.1 123274.8 142641.1 159915.6 132626.3 142035 137159.5 122354.7 185627.9 125657.8 171393.2 125579.6
Hydroxy octadecatrienoic acid 280296.9 295634.1 234637.6 293197.1 320851.3 264971.2 299669.3 355852.7 229462.8 193675.8 487677.2 273375.8 319221.9 318564.6 265353.5 271313.9 369696.8 304269.8 331656.1 280444.3 270346.5 244879.6 251264.9 350913.8 217882.8 247359.5 318498.5 345222.7 386985.4 239628.4 195874.9 416141.3 317004.3 376422.8 468854.1 384618.1 372782.4 268606.9 333028.3 320168.9 310242.1 349660.9 372852.9 293403.6 312042.9 377943.7 355818.4 346346.5 328242.5 318104.4 312271.3 268030.2 375306.1 363709.4 315225.4 316297.7 445272.9 318125.9 318843 329330.7 253315.5 336029.2 298219.1 266178.9 253482 285664.1 308061.6 268102 314077.9 307819 255603.6 399271.6 345182.9 310176.3 349147.2 331245.5 364182.2 301177.1 320372.8 269132 326137.7 339350.7 347646.2 285610.2 300648.6 409888.1 332064.1 247998.1 437832.3 357911.2 340990.8 330995.5 251982.6 234123.8 254599.4 349141.6 286281.9 241803.8 437805.9 263968.9 180913.7 228248.5 192108.2 189425.4 245221 191565.8 258668.3 218318.7 242344.3 227701.9 181088.7 312146.3 183475.8
LPC 18:2 147486510 147164878 76183847 180176004 96214945 80331840 96459284 74160129 88854947 109458121 103439123 153715821 66640584 131525771 107086902 106650920 144497359 99952900 101397291 105651389 152791016 133188576 68142489 94262257 127932966 169457846 130916938 134958349 119982191 78300471 75052313 109492619 189426797 116461110 81654783 99429931 108399447 147728328 130934261 82692387 78084611 92803079 76968407 95996477 108487448 147451914 101382389 89350662 119672296 78327132 102111070 83513174 95180845 106574039 83239155 122540160 83385981 85191643 117640416 96651472 60011480 90634758 91166952 99541736 63375403 74934278 61552208 142740868 108885813 69309956 140156903 43651142 114192191 109032619 91068695 78283708 149137523 166829175 98341249 144043151 78921010 106824625 114419584 127674690 164346951 98160188 144467092 87944753 96852227 70427780 75418140 81565811 103738962 159313221 133819392 160951338 97090865 109391949 115416232 93309970 111751307 142024931 89003582 71866081 118989449 80408330 161890842 122609746 101197169 108092025 96995072 143876944 109392979
MG 18:3 4512923 4050565 3898892 4423939 4274498 3826847 4353161 3581888 4386544 4157038 3764403 5016409 3681143 4635101 4802666 4940202 5414080 3531973 3454247 3920245 3488084 6285371 5071769 4342171 5192894 4590953 4563965 4511823 4506577 4675551 5329449 5132811 4541664 2970107 2730642 3350785 3543865 3489980 3548867 3153520 3371382 3801555 2651449 3212863 3697746 3045325 3608705 3682951 3704261 3711616 3828840 3406421 2811355 3676213 3533125 3461137 3399182 3766324 3391170 3107703 3561181 2702625 2958830 4326718 3633393 3271562 3365965 4095904 3516064 3306717 3516074 3179295 3337518 3335800 2943018 2690672 4782463 3408665 3063682 3483221 3149351 3358097 3284342 3692148 4668597 4237064 3850572 3332785 3494970 3754780 3710639 3611177 4071275 4335190 6014717 3195677 4595568 5217486 6210965 4414711 4308062 4043185 3810628 3880848 3324191 4149735 4302268 5408771 4395992 7426721 4868191 4363123 3745182
LPC 18:0_1 64576592 66241785 38212826 68760416 59838361 31832144 42016301 28221863 36248344 47573686 38097492 54748266 28805094 49693593 40568667 68110428 53021824 41295015 45928903 44021265 62739514 43033763 50764421 32951608 49076625 72208354 61718466 51910110 31576939 34340435 35396351 49366993 54206357 47397573 37402804 41630881 54507662 61409269 41592489 34706531 36210252 43657182 38671285 39773639 44687177 60522588 43063436 39301238 51862357 55054483 30447483 34508406 49919582 49284056 48070822 49229844 23525390 41852478 54053986 53762916 38594333 36304106 37235732 62507583 45795888 31678889 33503555 49530972 44950318 37904577 67247886 23114097 45416562 47260832 38929476 43990936 45535651 55639612 38947757 55746142 36114417 43342360 44168836 52545742 52555880 37166489 52568789 35070723 25102738 43559368 24105235 51815990 44911354 57793369 92352628 25019166 36928955 49390069 31600922 36858564 52774101 36760037 45561240 22712698 29123864 43503735 54501528 59847271 43590383 42381919 43889573 37378822 47696054
alpha-Ionone_1 190621.6 424876.9 246525 111746.7 35709.69 27495.49 27205.55 42942.47 58641.23 51447.52 92154.7 51828.77 26706.81 23707.83 20443.14 42105.36 33196.3 33681.1 24960.16 29558.46 46390.03 23222.02 22863.02 18900.17 29395.95 36903.43 46441.26 27951.87 26441.95 23114.42 23311.41 31247.4 25788.98 20003.75 25025.53 21205.25 25782.2 24406.39 26130.28 23832.23 20600.63 25246.15 24210.52 41922.12 22991.88 25475.21 21577.61 21315.14 34630.1 21448.05 24210.68 49254.78 18881.23 31596.96 35182.66 28121.72 23860.36 27477.69 55234.41 67425.87 39816.47 37982.35 78565.95 883932.3 258661.9 102145.1 85017.33 64714.24 52939.46 89691.44 133202.8 65147.33 219023.9 105518 82071.23 82931.85 311564 72791.76 78735.55 86565.03 66771.76 62380.61 48680.57 70573.8 138274.5 71250.48 105428.5 102993.6 53992.38 61563.37 45413.92 88119.56 90740.93 84395.1 605110.8 295315.4 252076.2 374687.3 72272.42 81847.12 612211.4 125481.4 41267.43 113755.6 94395.94 99211.9 241076.3 243730.5 247831.3 117398.8 112836.4 121330.7 83980.08
LPC 18:1 74726479 107302385 47326261 91621267 76338595 43296310 53691427 39935623 42039349 61925014 66192968 68878613 38317052 77403385 64934541 60542239 111664463 52638874 61279323 55148947 92205147 68994725 51016834 42338560 69223262 98989298 78806359 69909764 78528144 46239924 36671435 55911319 92491643 66359264 47398689 50542566 52138560 95656339 64831685 36177994 44304308 48287694 44569568 53426763 58998660 75692840 46395254 51051179 77099799 43916869 43978086 41125064 58869133 55131532 48372648 66122051 52657053 55307063 63123711 54652548 40396314 53361171 58235414 60968736 44417071 39127111 33030159 62206443 83429127 40975407 63345597 25941401 49197796 50250579 49115204 49775310 80478351 72337225 53277021 76069976 43202548 50933849 54925129 71948898 89087933 62743494 102202717 46764273 53507646 44239749 40813451 49029754 59226396 77088735 105533519 94921848 54107914 54316289 71207399 48295555 61275830 68296685 62492190 32736391 67271623 47736798 66239724 87817124 53848397 68688247 53104668 65614102 68981718
LPC 20:4 19529652 37183483 30786502 29342884 29873466 18390207 27376652 21808028 24060764 36516993 27143922 28517826 17104881 22676126 22811992 19113242 33359857 25468862 16979495 24414425 29172810 17569911 35313099 22994536 29033314 38658743 23268460 24988446 27753109 20775068 19689851 19432063 26196262 23370792 20577620 22882320 16767614 34348112 29190321 23643254 22706367 18555955 20257991 29235504 24501684 20747225 19774786 18235645 30430628 26585277 22667500 18642699 29489788 21341084 15221655 24748839 20030677 14509315 21624077 28301752 29580461 31615900 28936017 24815775 29646033 28774331 25799505 15723468 35728077 19957226 21681404 23798041 24168901 23939253 21693268 30094521 19999146 27030373 23442977 28013551 31905802 26864184 23404802 29406338 19212547 37292376 32558776 28719796 23023918 27027512 19164992 28008236 32098412 21835825 37027995 39872606 38159653 34926086 30427563 24635657 43499358 23069062 30505655 19310425 26039979 32037064 26182336 31469245 41406881 32934732 26726236 40928716 36404473
alpha-Ionone_2 141634.9 194099.1 149912.3 100440.7 75508.24 63448.35 65618.48 63520.54 87786.16 85159.41 104205.8 76817.28 61879 67572.47 65514.84 84915.41 76966.44 77036.85 60973.56 75756.41 98230.79 69949.07 65285.21 53696.99 63025.63 67924.82 82831.24 71454.05 65010.65 58620.02 67162.43 59308.42 60287.15 69612.9 62392.04 69672.08 92139.73 76971.56 85345.61 76536.06 60011.33 65147.59 62857.33 90172.01 64464.88 73416.96 68571.98 77276.13 86231.16 61562.97 64469.64 86602.42 66324.48 81579.04 83876.86 79383.64 66827.78 67031.13 124176.1 114252.6 126361.5 75260.38 92460.97 247237 190086.1 198476.8 165888.7 146509.7 109543.9 173351.4 257220.7 117691.3 161526.2 138802.8 107689.9 98181.65 86652.29 113882 108013.8 139928.8 106701.4 99108.12 123325.9 132378.2 162213.4 110616.8 123864.5 227408 112567.1 82002.15 89217.5 138280.6 98679.5 92060.63 183263.9 90224.01 91543.96 136152.6 92312.75 98612.36 171305.7 123045.1 193711.3 126392.6 110607.2 117509.1 96025.84 89134.42 111262.6 169118.3 99010.11 104767.7 123468.3
Abscisic acid 97833.75 114010.4 125866.6 58246.48 158192.4 208483.1 127607.8 151325.6 142480.4 43825.99 151456.2 104693.7 173012.6 108695.3 91658.05 202136.4 79649.79 93946.12 77723.42 123976.4 68349.45 106214.2 110886 128172.6 60579.54 180778.7 67623.68 74761.86 53636.75 101203.3 132340.8 246204.1 94212.29 132779.9 131076 115517.7 258456.7 83145.07 51084.29 259353.6 152798.4 106247 105642.3 144541 119025.1 164086.5 127741.5 113003.8 99314.75 115224 134394 158600.5 120082.5 99515.61 182939.5 56188.45 39412.33 46805.73 153434.3 80821.35 154289 162303.7 108732.7 64819.5 86221.47 124310.4 122127 53615.93 33574.71 113056.4 144891.8 132788.6 61363.28 64466.94 91405.86 113200.7 69519.86 78248.13 84212.47 78131.04 78397.15 169796.1 74968.07 87515.66 76260.81 43674.71 118771.8 96782.41 97267.8 119972.2 141515 161861.9 90809.5 77648.34 107769.6 35306.2 49597.84 143850.4 53462.97 108424 89745.53 70104.92 68539.81 255424 93900.87 156079.7 90106.33 55920.93 112973.9 132634.4 123799.7 71277.41 63008.07
3-Hydroxyxanthone 2230144 2264550 2501484 2948589 2505089 2174029 2052446 714372.1 1936121 1751181 1511679 1837460 1287731 1510806 1338568 1957013 2362426 908345.4 839314.4 1316078 2287980 1180726 1293175 1344541 1587444 1953924 1683831 1885933 1173268 846298.3 1311006 836883.5 935166.1 1449710 572181.5 1036369 1423125 1432489 1437078 1301545 1390397 1724415 1004290 1640373 1111996 1053845 1473027 1659545 1995910 1718131 1363243 1834898 1051490 1079957 1603194 1112199 1709588 1118839 1068772 1769456 1004555 1095782 1062394 776330.4 940643.8 719454.5 1045330 911595.1 953702.4 1663561 1227622 1039321 888926.8 899193.5 880665.4 562451.7 925494 1834289 1485805 2249101 1203397 813284.2 599488.8 906116.7 2156096 1950020 1502958 1667770 944343 530794.8 626899.7 933403.6 1065050 720027.7 818183.6 535927.3 400648.3 849453.3 1580800 1178683 944968 1134043 1239024 1325333 963944.5 875776.2 963135.8 729720.4 790033.9 1055060 816052 1643781 1036871
DL-o-Tyrosine 732628.6 738997.3 746828.7 545913 491016.9 600079 729295.3 696643.9 772350.3 812064.7 338748.9 550445 732629.1 805237.5 598481.9 636758.5 809681.3 800979.2 817699.6 799482.2 820136.9 782661.8 902916.6 482658.3 540385.8 634722.1 555808 1094370 761702.8 666820.1 1088329 716685.7 552040.8 609020 724278.2 864712.9 802683.8 855934.1 1037189 843731.6 733329.5 834298.7 784063.4 723786.9 716995.8 753441.5 720635.1 390497.1 716636.5 732648.7 675568.3 692676.7 1021846 664028.7 741400.8 561003.4 657272.5 620476.5 540158.3 976785 691637.1 849088.1 860439.2 793327.5 950798.8 740611.2 853693.5 672821.9 796867.4 789316.8 917510.9 745176.5 927370.3 1143317 1110560 1080585 456580 625677.2 488786.9 830365.3 699213.9 849049.2 791825.5 987663.3 604831.7 766558 839875.2 686499.4 973792.6 815708.3 605318.9 678547 929934.1 658541.4 422886.1 594419 517613.5 600249.9 702789 1289421 527871.8 683595.3 971538.6 1145603 825297.5 934651.4 765692.8 811311.7 693018.8 1778827 906381.8 815553.6 916096.5
7-Amino-4-methylquinolin-2-ol 275370.2 280812 195028.6 281852.3 138313.6 163705 184538.7 142870.3 189492 220340.3 164769 233298.7 202396 245667.4 247957.2 266163.7 245900.3 186405.1 203220.9 207837.5 259719.2 227747.9 225273.7 228862.1 226058.6 288030.5 278603.6 232851.9 214677.2 145971.8 222847.4 183906.1 230041.2 473510.2 328553.2 430931.2 431081.4 475349.3 567492.2 443291.8 492998.4 497523.2 527288.6 422223.2 351732 518559.2 342732.3 303981.2 457148.5 491278.4 344463.5 381469.5 367612.3 345091 417152.4 552808 427430.7 373989.1 323049.6 377705.7 443682.8 463407.9 408905.1 201869.4 164086.9 191607.1 235365.8 351862.6 225253.9 229148.9 322569.5 230570.9 179453 211513.3 159470.8 189894 182754.9 289552.6 253380.9 271711.1 226983.3 198829.5 219144.9 301382.2 282685.1 259577.7 270336.2 204180.5 248775.2 242205.9 192200.7 244882.7 204732.4 187834.1 148996.8 196874.8 204039.1 184695.3 159207.6 120161.6 270713.7 188837.1 162434.2 119622.5 259578.3 194663.7 264723.9 397217.2 253872.2 246303.8 188398 235126.3 163618.5
S-Allylcysteine 2928157 3107745 3493182 2809857 3241991 2689457 2164579 2789454 3695126 3135867 3544303 2627279 2818698 3305509 3766406 2830833 3147662 3424993 3412372 3158998 4087610 3654167 3640881 3278716 3381292 3075331 3351853 2777553 5168648 2661573 3361288 3570152 4082598 3150244 2723838 2752771 2638462 3050924 2640291 3483896 2844362 2875038 3740975 2802872 3062368 3354355 2826932 2602951 4469878 3104405 3224211 3024902 2790573 3397251 3366716 4244375 4299906 3343211 2845322 3507977 2830063 2835558 3287784 2284330 1891724 2961673 2460569 2291649 2482377 2241886 2886266 2563924 2743788 2327067 2103300 2567043 2719785 2265813 2878690 2682159 3465225 2492320 2816799 3659720 3171958 3667116 2902433 2512062 2596185 3217360 3152059 3738220 2947830 3848277 3516857 2850265 3165579 3057698 4580682 3732630 3066227 4286724 4032197 3104108 3590887 3479977 2506625 2330366 2908703 4061287 3024858 2608152 3846032
Edaravone 214085.6 184487.5 155592.9 216867.8 105074.4 181952.5 171156.2 196318 180682.4 254911.3 169696.2 227619 224866.7 216483 216959.3 206429.7 196663.2 196097.3 211114 212048.7 220550.6 237032.9 256205.4 255586.6 175836.8 226860.7 239240.8 230276.3 238563.5 156803.4 209033.1 177290.9 205782.3 164781.1 178650.3 199950.4 174964.4 203594.6 254927.5 157108.1 180685.2 181394.4 230251.3 160308.3 165860.7 226938.4 125093.4 115770.2 177505.4 200894.3 177108.2 195434.4 159905.9 140224.6 166538.8 254523.7 200474.7 161155.7 614270.4 170358.5 159038.2 153270.3 184969.8 140154.7 175148.3 180324.4 214488.8 276117.1 219461.4 173827.5 239870.5 161034.2 150817.8 187417.1 157472.6 174773 97470.13 197471.1 207914.8 208224.8 172263.9 135537.3 150853.8 242755.6 196474.5 248762 151484.7 161260.7 178271.2 196696.8 164638.3 190566.1 162273.2 167935.1 81100.28 125735.4 101955.3 107612.8 174803.3 128810.6 90288.81 161894.9 159386 70937.91 150469.6 108826.5 105534.1 150463.9 102801.1 179138.9 99884.56 121135.4 88371.22
Pyroglutamic acid_1 244376.9 221200.8 217288.5 202176.6 230181.3 188908.1 208183.9 243496.9 213086.3 206733.2 179782.3 229242.3 207565.4 256272.7 270018.4 218118 209844.1 185291.5 225394.2 238563.4 253859.3 270555.1 253690.2 190786.2 226427.5 217748.4 231999 215366.8 253943.4 196339.8 232238.3 230522.3 237824.7 202344.4 179207.8 219742 203043.6 210388.7 250353.2 194965.5 197615.7 195027.7 207976.5 190778.4 180077.8 215968.4 217143.2 214981.1 212412.6 203989.4 193847.9 169142 206525.6 185611.2 212807.5 222987.3 205451.2 190261.7 249748.1 193788.3 196455 212488.7 199896.5 242987.8 195295.6 178562.8 172684.2 214212.9 223481.5 175815.5 198468.8 195873.2 233981.5 231267 218839.8 192419.8 230925.1 193627.5 174620 222923.6 201851.9 199466.7 215338.8 208553.9 224869 218015.3 230959.5 188440.7 190942.9 177753.4 165601.8 184120.2 200299.6 251083.6 277215 281732.6 260602 219554.9 272883.5 222735.4 267023.2 243694.7 236539 269293.8 281825.3 247884.3 232988.4 263479.5 220555.8 391647.5 232104 276410.6 255205.8
5-Amino-1-pentanol_1 445578.6 462370.5 411816.7 391495.8 447961 401886.4 406674.4 395875.3 410487.2 417833 324211.6 453568.2 356975.7 422524.8 430906.2 427180.6 467823 392334.4 410696.4 422331.3 442719.7 499668 469151.9 367315.6 413030.2 437944.2 459201.2 439235.1 499744.9 453746.6 486818.5 440455.6 414643.1 347135.3 315011.9 416662 431519.9 469435.7 442137.3 451876.2 480404.4 476652 344427.9 372437.3 364802.5 423161.6 417901.4 468598.7 418215 451648.2 403218.8 373886 378267 391628.5 406207 410771.2 424141.1 377114.8 431370 381503.8 433645.9 384750.6 411464.2 389231.2 358159.7 415249.6 427136.5 405484.6 448114.8 391133.8 418671.3 479288.1 359266.6 366255.8 363854.4 359806.2 368040.2 407256.2 398900.6 396335.1 400483.6 360880.4 357228 406882.6 441213.9 374107.5 400754 401415 367132.1 346109.6 369998.5 372872.2 397246.7 344589.2 460505.9 419843.9 304855.4 336929.6 492284.7 341343.1 371858.5 381504 397171.2 472306.9 397940.1 399473.2 363019 370247 344295.8 684233.6 318433.5 383506.7 373658.7
Sorbic acid_1 13458.04 15487.32 15634.21 15409.21 14366.66 15595.84 13774.53 12588.79 17204.28 18304.87 13385.52 15625.1 14938.99 16840.86 15819.2 14627.41 18577.6 15141.02 13562.48 17431.88 17458.67 16450.39 21302 18119.05 16811.59 17106.97 14431.36 21358.05 19431.85 16519.86 15319.21 15061 14479.54 18457.64 14178.41 35893.8 18505.68 23004.31 25995.97 14436.84 21308.61 15504.86 12155.5 16633.47 16935.69 18110.91 18496.79 18585.68 23523.16 23383.75 21141.96 18752.31 20152.91 16688.97 21752.88 18171.55 27193.51 17788.16 18091.15 16681.2 17265.42 18351.88 18828.36 15248.72 18451.29 17598.75 22255.36 16674.94 18311.66 14865.61 20803.66 13680.36 15353.77 20363.56 21458.95 14885.08 14927.43 18187.85 16162.12 21860.4 22555.16 25899.53 17071.95 18356.81 22380.46 24343.61 21361.56 26989.59 18991.31 15573.88 21721.63 20053.82 21248.28 21635.01 24524.03 21795.86 19931.04 25440.41 34257.27 23479.35 17463.16 16539.75 28904.56 16298.47 17327.1 16482.08 24460.7 16040.65 17847.28 31719.81 15229.8 20593.01 20582.76
4-Methylcyclohexylamine 43018.38 30833.12 10665.8 20232.61 7148.942 20605.95 18794.98 18226.07 19632.41 12455.3 23866.42 23910 16153.68 29576.85 41335.38 22062.56 15004.55 34252.54 24426.26 31229.36 42516.52 25770.11 9910.783 21510.45 23794.37 36437.18 24617.09 37363.25 19523.73 27970.75 20446.75 31878.7 51277.91 33071.34 20443.61 21523.29 31333.49 16674.28 13761.35 28903.93 14850.26 27444.1 10091.43 24694.92 20862.26 30755.96 30525.33 16189.85 17884.48 8130.198 44422.95 24608.01 40311.19 17313.97 23890.13 21538.8 24654.79 21097.68 37560.65 35643.84 13498.8 22935.97 20761.47 15806.72 4905.933 19300.67 9708.948 33987.22 20989.53 20396.23 23928.52 7649.096 41992.46 48451.03 34411.34 34652.09 62545.15 26038.44 23886.44 48855.83 43812.43 27525.6 42755.93 18051.21 39545.97 66551.94 19711.9 14287.96 41402.23 11789.76 28300.04 40313.26 69747.19 32118.1 8732.76 30391.32 47326.57 40918.9 21810.74 35139.71 15316.15 29382.4 33169.28 35971.47 38952.2 20011.68 21274.41 22619.39 37500.42 14443.46 31730.98 27489.38 39073.28
Epsilon-caprolactam 280764 239444.8 244681.3 241167.2 225039 211059.2 182632.5 183587.7 244926.1 249249.7 203349.2 253909.3 204553.2 253775.2 267237.2 244692 253790.4 251617 225896 232911.6 232428.3 248587.9 243654.9 204619.2 229495.6 241953.6 222431.4 223002.8 222226.1 213215.5 246640.9 259169.4 246968.2 217630.4 196579.4 231574.7 240151.6 259545.1 217233.9 203588.8 213845.7 215051.6 199846.1 195560.7 196229.9 261255 271435.7 223002.2 251759.8 276842.9 253656.4 243747.6 232083.9 279851.4 270882 267342 242351.5 237831.3 329041.4 230588.5 353757.5 347140.5 324378.6 300842.7 284731.7 267366.3 306546.9 362838.1 290259.7 298931.1 310453.5 304724.6 312561.9 318680.2 252572.6 259046.1 342833.1 301150.2 266247.1 319352.4 322023.8 279418.2 265529.5 308791.1 362802.5 280281 305382.2 281739.9 238537.7 257660.5 239703.5 256010.4 276700.6 302962.4 341587.8 328023.6 330447.7 297335.5 306372.2 256737.6 395571.9 290585.3 326389.4 274364.1 307953.8 276855.1 370549.2 334573.8 313342.8 364631 267878.9 384257.5 285650
Citrinin 18708.01 29074.52 35034.58 31443.03 24694.29 43941.92 52861.68 58089.29 40819.92 35175.65 38468.47 20549.39 22428.51 113089.3 77180.32 67853.85 36756.91 25720.26 41878.55 29465.23 76292.17 25553.81 47276.29 33274.57 47404.12 56819.48 50978.26 48663.34 38347.22 33956.13 35524.72 45346.67 56200.55 39262.09 26598.88 24376.71 37315.62 24842.41 61893.13 27947.92 33637.8 34829.46 28594.43 34292.74 46109.01 45425.74 25875.52 23139.89 20748.2 26852.38 28047.49 26900.02 25431.13 31882.33 47206.3 49487.09 29156.62 43479.49 58245.91 18526.34 25739.14 41659.74 31718.41 7611.388 6877.541 5901.078 4926.72 4301.828 6959.813 3822.669 8698.591 4106.159 4229.865 6385.714 8618.846 3858.405 7638.914 4613.352 6106.184 10370.98 5626.124 6151.165 5154.419 5100.854 4150.421 14592.93 5487.036 4247.289 5028.717 5299.858 7267.354 4090.551 3841.015 7745.915 5745.109 6305.465 6775.595 4652.966 4694.137 8905.464 6729.325 9249.992 10938.25 6265.991 7193.06 5963.154 7468.982 7407.98 4906.053 6691.373 8448.029 8947.028 6453.784
Ginkgolide A 156086.5 140380.5 150623.1 139307.2 149088.8 119013.8 129645 129843.7 148838.5 134701.2 125988.4 147894.2 128136 147783.6 139481.7 138765.2 131969.8 115739.5 124825.1 134218.5 135962.1 161813 167888.7 121902.7 145572.6 144566 123509.5 140415.6 143263.5 130428.3 144531 138100.3 155521.8 114687.6 106172.2 121081 116530.5 89871.18 101960.5 106797.1 103190.8 130096.3 113008.9 108574 95722.66 108798.5 110005.5 98416.9 92322.54 103465.9 100583.8 102558.4 89623.6 102962.7 138689.9 94184.36 114100.8 111054.9 47493.42 112818.4 98996.74 105588.2 110781.8 94377.61 123867.2 110194.2 120711.8 144069.2 116916.4 90688.16 121605.5 129255 120376.7 109667.2 114680.9 110112.4 81911.03 119536.1 98690.28 111660.1 101835.2 107050 113268.5 110052.2 131974.2 84212.19 99721.19 108596.8 101012.3 97009.04 94104.39 101083.3 86251.22 80426.95 56225.24 59443.77 55524.52 55399.21 102817.7 81676.73 65559.48 84527.16 63521.25 88150.44 72732.42 89756.77 53899.35 69132.02 56974.25 108753.1 78363.48 84777.88 62290.83
Salicylic acid ethyl ester 295694.1 271554.6 271953.9 254216 271960.6 229577.2 269065.3 204272.4 276375.7 253377 250777.3 265286.2 238914.3 270968.7 282980.7 271960.3 277582.8 243539.4 258988.3 250529.4 292342.2 311588.3 304400.4 235495.3 268147.2 263011.9 254411.7 278414.3 282326.3 238646.3 262454.9 266039.5 267796.1 237234.2 204316.9 230476 244073 246415.9 234608.4 228260.7 225544.5 233773.9 208731.5 203520.7 233172.4 247578.5 220184.5 239444.4 259200.6 245033.7 219745.9 211681.3 246195.5 246034.4 258238.2 255549 245598.4 231640.7 290606.8 222853.6 255794.4 234494.2 238741.5 233003.9 260507.2 232225.6 252315.7 299631 254955.5 224505.3 266887.3 255557.2 262526.9 197594.3 242600.3 244585.3 228418.5 247413.1 247777.3 262592.5 243589.7 243183.9 250488 260102.3 292489.1 239820 266672.8 250749.2 243376.5 234930.4 212845.4 236004.8 239677.3 248178.8 234041.4 243821.2 212930.3 216130.2 267362.3 239120.9 238894.4 254986 267958.1 287164.5 269431.5 271715.3 229678.7 239940.2 212064.3 208508.9 243057.3 272056.2 246953.6
.gamma.-Glutamyl-(S)-allyl-L-cysteine 2922089 2699059 2586640 2678605 2745869 2372897 2720945 2411330 2731758 2708996 2148799 2460092 2264901 2826769 2777776 2531350 2760390 2128542 2338100 2466370 2814128 3257789 2857175 2295330 2265045 2333456 2440741 2695777 2595475 2375536 2649815 2504118 2295840 2120032 2029148 2504211 2292883 1892252 2152856 2080807 2054244 2298483 2136185 2024419 1919368 2157591 2347367 2082730 1949514 2271176 2115207 2249316 2076501 2006619 2623384 1886572 2281162 2188064 1130962 2166227 2086705 2149645 2241134 2118433 2311559 2136726 2162380 2929105 2386678 2233834 2322005 2144923 2359201 2226213 2170589 2058139 1813998 2073266 2285102 2393216 2058732 2032530 1968910 2300166 2508929 2212812 2324665 2142712 2133478 2140191 2045148 1997852 2219541 2214238 1324308 1382257 1243367 1364913 2544541 2197964 1507909 2361213 2009698 2332389 2175875 2457732 1214513 1575669 1292132 2031108 2363467 2521640 2089686
O-(Desmorpholinopropyl)gefitinib 20668.43 27685.19 10139.55 48972.99 9862.664 18178.03 8292.923 6055.946 5387.101 2809.458 6798.528 48141.35 4034.675 35543.85 51601.59 23682.91 3710.916 11746.84 23927.77 16715.03 10632.17 19274.31 5359.624 3714.732 16901.57 14846.89 29175.19 5747.949 4206.006 28581.08 4722.48 13846.66 31969.91 24586.42 10622.99 10879.2 25599.17 28519.82 7263.5 16556.69 32362.85 1645.408 3901.263 13722.28 13477.06 76380.4 8205.259 32989.31 20521.64 30627.23 6604.407 23770.66 21267.58 4543.387 16809.9 34903.21 3094.604 15628.11 6283.397 11308.68 28112.98 20813.79 26226.75 19439.15 5495.904 10866.67 7234.921 26167.24 3294.084 3503.128 23918.19 36660.84 8352.193 13083.65 18157.39 12224.73 92092.51 37179.59 27291.53 18300.73 56024.1 5718.891 19164.76 17599.22 17413.92 39766.37 23338.24 6774.868 7812.492 35721.75 42107.13 7254.895 7653.695 14668.98 15598.33 8329.45 73460.37 8861.415 7544.918 15303.04 30045.4 18527.08 25976.55 4017.755 38699.39 17274.12 7871.818 14066.53 23255.67 10788.71 24259.34 30974.63 23862.91
Tyr-Thr 42522.66 4118.651 4393.333 25977.58 34258.7 31071.39 23445.9 21967.93 36916.71 48415.6 30027.57 26550.43 5821.573 16556.33 10630.38 24651.53 29383.06 27016.26 16137.88 17313.2 17015.98 16184.45 7076.933 33089.77 31141.19 22066.44 16734.3 13502.35 12636.1 34496.44 10524.38 17408.62 25532.08 13667.63 10354.41 20711.93 11950.4 30323.65 11796.58 13316.37 6488.905 5520.671 20331.1 11128.49 30246.23 51945.07 23493.39 34282.43 12704.27 32863.8 17330.15 35279.22 13516.19 32838.41 8901.499 18550.27 15693.97 16399.34 971.7649 20600.11 5371.589 10650.23 9616.787 27935.6 50922.22 34962.53 28631.31 48987.7 49951.84 21314.6 23622.68 43217.69 44772.33 12983.57 12686.86 27164.25 41364.81 21936.62 13162.02 11850.5 11449.85 8786.617 9577.491 19112.71 18104.1 13584.76 56938.29 25110.32 21264.32 10450.91 63920.72 16920.53 48234.65 46012.25 43337 47740.18 36623.83 22830.49 24601.88 13621.4 49373.55 36255.99 51828.83 79817.42 49927.24 36669.7 28918.63 21296 18306.98 31034.14 34395.41 84928.16 17817.52
Asn-Glu 31076.15 29133.88 22886.49 30051.92 30260.02 27380.61 37733.72 29008.34 28482.11 32216.74 16902.17 19110.24 16923.48 34065.5 36884.41 25019.4 34416.67 16988.64 24690.62 25810.27 32780.33 45604.16 26660.74 17924.82 15256.78 17622.7 34441.44 27525.6 31542.76 24026.4 31319.51 24489.4 16323.46 62842.9 40831.94 54578.15 77932.3 117055.3 67175.83 57882.84 75414.88 59802.91 38218.76 43229.63 91989.4 83151.55 60619.27 83208.11 115672.1 76228.84 51491.7 41975.38 62219.46 74424.5 37503.65 95147.15 66178.74 53894.77 220008 26853.1 56803.93 38401.38 46339.04 58578.54 34824.37 25106.44 20153.27 42145.86 32833.81 37638.96 23919.48 19677.4 24129.02 25922.97 25698.05 19755.86 24561.45 16106.22 40264.42 35928.45 19596.96 19933.54 16010.56 32731.7 24527.7 65425.7 39184.17 21807.57 24747.02 38390.35 33914.74 21024.88 42410.31 63223.99 52423.98 72103.41 56079.13 51610.22 80472.89 60336.21 54251.89 65324 118316 64124.75 89360.58 58206.98 69736.76 48934.16 49470.78 37746.54 64758.24 49117.2 90462.84
Tetrodotoxin 28825.11 27631.52 23107.74 25474.44 28516.68 28810.22 30254.36 28167.51 25923.27 27621.39 23859.5 20185.11 18884.02 28636.84 30025.47 25212.21 32125.6 18912.64 21841.65 29027.31 26835.15 36392.2 25421.49 17490.85 17557.88 19487.8 30299.78 22984.71 28233.98 23272.46 25496.58 21344.73 16588.72 54128.51 41604.92 50903.09 60778.22 75684.32 54056.6 49216.19 57700.44 50091.2 36410.25 38958.7 63412.93 63046.58 53745.23 62822.51 77979.6 58043.26 45298.21 37693.84 50854.97 58316.22 39207.36 67369.96 54081.51 44760.13 101072.6 29817.81 55458.42 39701.22 42848.93 58382.56 33838.96 28395.99 27919.74 43155.06 37285.85 39491.67 32023.09 25844.96 28308.88 30091.52 28176.87 27418.64 33631.72 22653.56 39867.38 38921.62 25159.39 23929.39 23165.63 33769.03 31458.1 53275.3 43004.7 27199.68 29811.62 35238.53 37330.22 27412.05 49293.94 63372.93 53940.39 67154.22 57256.44 54313.23 68934.25 56468.66 59312.64 64742 87139.66 65631.04 79061.07 63340.75 71460.8 56564.2 56887.14 47529.27 68111.15 61007.4 79969.51
Acrylfentanyl 36977.73 30757.16 18000.94 19608.41 22094.17 26229.05 13265.18 13331.1 39528.13 32756.08 32835.59 20375.78 16833.25 35740.89 27892.24 20861.95 14399.89 26873.47 30104.91 26753.42 25899.78 25956.38 29085.04 25204.21 22250.51 16991.9 12371.79 17886.93 19110.26 16062.25 22945.82 15726.43 16196.56 13802.51 14237.28 13914.7 16100.45 17662.17 12876.51 10218.17 16691.12 15169.2 12649.66 7539.646 12808.85 19710.65 17738.96 17092.15 16533.14 23885.87 20170.39 7402.76 13063.11 20321.14 17272.07 25567.55 24172.67 26530.02 11976.04 13949.57 17745.28 19985.53 21967.07 32559.09 23654.93 22558.05 23589.19 39138.46 29665.25 12830.87 17923.3 33742.88 35639.19 28366.61 20130.77 18650.66 25324.74 24947.21 14802.03 11558.13 19039.03 22283.12 20177.89 23869.5 20329.61 9938.004 13238.65 15755.78 14271.16 17268.44 17901.19 14862.49 16539.68 20133.44 11344.04 16312.95 18381.6 17984.36 13905.7 19303.2 24181.98 16310.15 16636.39 12836.94 15365.54 30661.68 21428.83 20684.24 22852.4 11756.95 22701.95 8957.28 24232.82
Cortisol 447797.8 366055.2 364785.1 497126.3 346697 192685.5 234987.2 210665.9 126200.1 333029.3 161212.3 481028.9 226736 404404.7 268149.5 334631.4 454086.5 259219.8 314913.4 202554.9 554236.1 386811.8 455693.5 217560.2 333604.7 423535.6 368088.1 318775.7 514145.7 238232.5 257429.3 323951.6 453413.3 317331.1 269165.9 301819.8 308173.4 532923.1 455104.1 264349 289017.7 295046.9 263739.8 175477.5 322222.9 385226.7 402692.4 217124.1 434008.1 306285.7 334615.6 137878.4 364901 154818.7 293997.2 484721.9 298855.3 239772.3 348665.1 348426.7 361857.6 305427.8 394523.9 339757.6 256385.4 321392.1 258061.4 369010.4 285575.7 212098.9 11144.5 208422.3 446304.5 432348.2 180745.3 318182.6 438396.8 429060 339763.9 330909.9 341008.6 134715.4 145431.5 338308.8 426561.4 314584.4 434808.4 225235.9 313195.1 348567.7 152815.9 335108.5 253745.8 304186.9 184034.9 308932.1 295591.5 258332.5 275475.6 201326.8 236093.5 247559.5 370763.6 143741.8 415836.1 248273.8 331306.3 205030.3 212576.8 300343.2 217021.3 367511.3 387130
gamma-Dodecalactone 86448.85 76993.34 84411.03 68699.04 43228.29 37600.49 54420.63 45782.8 61346.54 57683.41 66718.69 51778.19 47810.96 38545.26 49713.3 49746.32 57157.95 62233.43 45064.81 43624.51 53247.41 49731.86 42217.1 36338.74 37474.95 45218.65 46761.5 56074.22 44849.55 38911.92 46459.98 42455.06 41733.22 60235.24 43896.53 49237.75 54421.63 53236.87 55870.79 46425.47 46931.89 49085.61 44116.53 48806 58935.24 51053.29 49049.32 54221.12 56824.73 45909.92 48529.42 54939.18 57031.35 50884.99 54287.78 47950.9 46603.36 42399.33 57362.89 64738.54 60396.38 51740.18 56457.18 143320.1 109483.8 189710 138943.2 74487.08 62978.77 79274.22 97692.34 75203.09 83733.67 68650.17 65005.76 55310.18 37078.78 61684.97 52570.98 63704.44 57677.54 48564.49 67988.18 57280.51 91050.21 57702.6 65394.18 74812.43 60599.38 47075.75 71646.86 66098.69 47734.26 54019.83 45978.8 39883.81 55169.71 50374.58 51078.16 46245.75 87776.5 60345.21 238414.9 66406.65 47565.46 53724.16 38732.37 37199.49 45898.22 52928.54 40147.44 54121.52 45917.43
Nicotinoylcholine 28620.11 27554.81 24546.69 24018.23 23015.9 21701.59 25201.21 24885.77 24537.22 24238.32 23277.05 24143.98 21597.63 24220.08 20257.35 21244.99 21931.11 19645.42 18405.38 19281.04 18275.3 20575.63 19954.88 19242.19 16487.3 18117.08 18552.1 19978.46 16370.5 17061.03 16988.19 18251.41 17208.2 45816.56 41389.78 47606.11 50284.72 50235.69 45747.99 49899.6 45194.97 48015.6 43327.05 46131.88 44090.42 49720.64 52836.96 48551.12 46100.18 47495.52 45957.5 43329.31 45123.75 47091.05 48060.39 47859.17 46501.36 46090.66 45744.94 44060.42 47923.08 50692.55 46569.18 50459.11 40506.47 38782.45 40008.56 43069.38 37981.35 156316.5 49427.97 39020.18 40269.02 41684.66 38508.82 37523.37 16431.08 41019.8 37663.64 41925.89 39121.99 45340.13 37276.02 43745.34 44182.55 40782.68 42668.17 44156.76 44766.94 36496.6 35539.73 40652.16 13596.83 12917.59 16523.98 17268.96 15240.55 16195.94 16759.77 14616 17438.38 16002.7 16520.24 16927.84 16297.77 15166.88 18697.13 16379.36 15273.69 20992.96 14219.32 16640.44 14356.07
Eprosartan_1 97065.56 83395.49 98229.79 82912.38 64334.06 72308.13 53060.88 59280.89 101344 96000.88 79999.32 122579 93389.83 84998.85 68453.25 53847.17 66679.21 74876.2 82864.63 65510.35 83096.51 94874.4 84982.29 152792.2 65959.06 104185.9 45103.39 65187.52 56765.59 59039.65 167648.5 52272.45 56743.97 54163.48 58097.02 56984.17 70547.08 58549.5 60214.04 46737.03 47297.05 50684.73 53305.41 37888.08 44129.65 70441.66 72634.93 58922.44 55557.43 62280.98 54688.52 34775.77 51851.19 57892.54 56200.25 66002.79 57395.28 59995.38 38410.64 42004.39 58687.26 66138.35 64475.5 63819.37 60352.45 52183.62 54207.44 78641.33 65989.13 47623.64 51361.38 66101.05 85665.48 67617.98 50405.11 44458.53 58156.99 52603.28 38471.12 34460.47 56218.04 54288.49 54985.42 57254.38 45924.09 34678.89 39500.84 42795.81 42179.13 40430.44 38490.45 42605.04 42026.35 42111.61 34302.61 42003.28 46316.77 38374.99 35852.88 38044.53 44981.96 38817.95 40927.04 34725.8 44563.22 54637.86 49840.35 51976.64 41194 36623.25 44572.47 31225.16 43997.12
Psoralidin 43027.97 39318.17 38999.61 39602.63 45980.86 121995 32796.2 32179.91 42278.39 37610.96 36849.62 41353.61 35088.05 38684.93 40910.49 39549.11 43231.04 38069.65 39729.9 36059.32 139441.6 45352.89 45076.06 35267.64 37622.15 38469.08 39053.63 44398.35 41294.85 40317.89 45603.69 40038.28 41520.28 28626.57 25633.43 33690.06 34746.62 39104.56 30369.28 29347.37 29661.75 31760.05 29053.92 28129.24 31223.81 32473.62 33162.18 32084.62 30497.4 30072.16 26886.94 30776.26 32813.97 74849.53 32919.9 30751.01 27995.4 30004.42 32048.71 28148.64 32734.15 28983.11 30337.4 37430.59 35479.08 31655.73 33191.65 39919.54 32465.01 34026.31 35295.16 34220.59 36444.12 36009.8 30543.48 30332.23 48715.03 31078.84 31527.55 35428.18 32514.9 31568.37 32164.79 32302.14 38268.07 32255.69 35668.55 34930.57 29604.8 33699.51 28114.1 31485.02 47442.36 58161.28 49097.43 54364.56 48224.96 50344.72 50945.05 43508.44 57640.89 44259.97 48810.91 49109.56 42162.12 46506.85 56522.12 55438.74 47800.46 53821.94 42735.64 48419.1 45215.69
MMV019790 7393.208 12627.68 11854.35 9417.04 6093.362 11622.68 8028.707 11122.52 10478.33 11469.89 12066.98 14442.51 12135.53 9138.983 3855.821 6794.044 4833.644 15732.79 9048.836 9433.592 9433.766 7548.533 11205.12 8908.84 4287.592 5003.915 2800.765 8772.769 7898.847 13195.57 7141.399 5931.605 4151.148 6012.805 25386.71 15609.43 19511.41 12679.76 51623.91 14643.48 4203.343 4849.479 7824.033 3101.204 21452.52 14212.14 15605.06 2355.306 3980.954 2450.839 2995.243 8605.587 43913.82 25082.82 24683.6 3470.295 2113.056 744.4677 5183.551 21324.05 4083.212 21991.08 36358.64 7351.964 11066.93 12457.73 12616.66 9966.683 6805.914 6718.413 13841.97 12732.99 14827.56 11483.28 17338.03 22829.37 19345.8 9365.566 2254.513 6709.032 13838.7 21829.18 13623.24 12793.28 5604.627 2003.329 12538.95 15908.4 16567.92 13928.05 24795.55 20318.68 17841.38 12626.85 11167.37 19832.35 28386.53 29779.25 9698.795 21995.24 7228.084 6371.045 8387.792 20960.89 8362.326 9187.584 46300.28 20117.32 61979.88 25143.31 18720.73 12628.54 9574.73
Phytosphingosine 102398240 90978779 86918052 89775109 85083920 81945943 104765980 67620337 92000950 72411541 74721889 97246324 81746486 86701225 94350120 91305298 109954025 83407127 85354666 80338132 92060752 111543257 105486081 86862070 92537096 100332003 97602216 114970445 96670179 81774401 92002862 92013038 91616326 97011267 70331981 77486734 75957562 84960877 85298732 82779705 90425689 80120827 81676669 76462016 87353634 76484909 85964331 84889055 86760856 95247741 78533696 83589334 88252058 72514297 80133632 79959905 76887875 79442744 81965520 73202167 66624153 71617812 66747685 107196584 78397856 66048406 64482090 84895981 75565687 64575682 64555089 65664972 66181683 74460364 73725332 72123349 154863507 65496944 68950687 82305797 75784964 64778631 68882993 75798978 83346271 87987353 74313829 60342165 58496482 65268579 66469283 59174646 77773004 82298031 199734150 188161272 159973390 180468549 85495495 80425618 203955788 90955331 102053276 98077764 71821014 80202808 176069854 177042954 160123430 52297287 74666860 85023057 70388630
Dinor-12-oxophytodienoic acid_1 52583.6 186945.6 38371.93 89680.39 76066.16 47826.73 56650.94 49407.04 62262.8 30507.44 95857.19 59354.54 45353 55947.81 45827.9 52670.2 62533.28 50320.48 51542.92 60481.27 80393.93 74267.05 39812.56 42353.27 28283.65 127771.5 37717.04 57767.33 58002.03 63017.31 107117.2 42824.26 50372.94 61884.63 47391.68 70186.16 83480.84 111964.9 56345.04 61846.54 66107.42 57845.85 48241.06 67951.53 62744.21 98938.26 89278.13 61589.69 117368 43456.91 180904.1 43470.03 85916.08 52911.43 69507.43 38967.54 45732.47 33733.77 66958.19 47160.53 45533.49 55272.32 76067.62 82774.67 30758.96 45282.89 49590.24 53536.93 75626.05 62525.33 64394.77 44861.05 72267.28 44916.16 48115.79 65793.62 83542.04 106470.6 43178.99 102878.2 39904.91 56597.91 60253.69 87490.6 80070.12 173724.1 146506.1 60016.7 197072.8 51963.66 68208.57 52402.02 50232.02 52030.16 110328 61757.76 82178.98 94713.9 41078.8 50808.78 32275.23 33380.27 42990.34 51160.3 44939.91 41463.55 43790.56 44214.94 64701.18 63941.64 83880.02 67705.3 38179.68
N-(2-Hydroxyethyl)-8(9)-epoxy-5Z,11Z,14Z-eicosatrienamide_1 96839.04 68751.16 90116.72 94821.35 60431.89 51431.28 97774.59 57264.59 66117.94 52465.06 48882.67 92054.92 83820.1 48477.81 52283.01 76368.56 80965.85 88758.6 67773.91 41824.17 58351.7 93378.73 76336.29 50905.27 52846.38 75889.92 56148.73 124012.2 78111.43 67813.69 74914.68 84871.59 71001.49 96842.94 65680.47 66493.17 68579.37 78746.63 64339.08 53911.92 68133.9 66602.28 55801.21 48197.72 82734.31 53484.59 61433.5 79696.92 68704.6 55479.61 56251.98 69358.89 94647.29 50535.08 68009.86 52304.31 43533.45 52308.1 68181.18 64674.72 53905.57 68634.12 63641.64 79852.22 107502.6 91718.56 74018.92 86890.17 77694.96 94200.37 87677.64 67104.15 58814.85 67666.23 103074.2 92217.44 53826.01 56859.03 77495.29 72144.13 87276.48 63970.51 74565.53 60217.4 83067.13 60467.82 95099.39 74610.9 64712.84 69065.63 72874.77 52526.87 103699.2 100658 96267.58 115009.7 107313 103824.4 90153.57 77821.81 121515 80864.13 82755.65 98488.79 96583.7 79578.34 81158.74 116683.9 98206.43 39632.05 57976.47 94882.5 49087
9-Oxo-10(E),12(E)-octadecadienoic acid 967378.5 833016.1 761386.1 694013.1 815482.8 750603.6 1087451 1223404 995232.6 893057.4 998628.7 674208 576401.9 872963.1 575978.3 640560.3 750403.1 506711.7 487832.7 589412.8 486509.4 590448 556199.5 521686.8 476522.9 519202.8 531746.2 542153.3 495247.3 565654.5 471535.1 531496.1 448458.7 2542828 2427360 2769136 2731031 2610491 2350410 2737475 2476669 2560622 2330581 2347416 2456987 2539912 2774496 2868526 2787578 2589488 2396544 2206924 2269993 2605319 2888077 2723334 2497875 2395965 2438779 2182738 2758188 2487979 2499697 2256505 1602589 1532772 1609367 1628577 1527413 9402465 2664686 1727027 1664725 1694585 1543774 1446612 332516.4 1604443 1472595 1512990 1562242 2659391 1474325 1747467 1744068 1553099 1731863 2038649 2398086 1478728 1466535 1791093 312184.9 302295.5 325311.9 322228.9 310846 312269.8 401040.9 322179.5 329218.1 337451.5 318439.2 360438.2 390119.2 335187.4 346161.6 326490.7 299299.1 483410.6 296218.5 447292.7 304943.4
C18 Sphingosine 1-phosphate_1 2365237 3343655 2457758 1293208 1976319 1539659 1270623 1103337 1184769 1298356 1714456 1676369 1038257 1503719 1551509 1461658 1801418 1211799 2103080 2006718 1833841 1722225 1832945 1071683 1394641 2323749 1749882 1273988 1644472 1956512 1432936 1866211 2037717 2037385 1487036 1754843 1697372 2125997 1213208 1205513 1558343 1742403 1425616 1767240 1349962 1515865 1772363 1361213 1602174 1704240 952368.8 1235338 1734003 1488885 1651319 1306638 1189584 1584076 2207675 1757609 1700356 1808915 1973743 1451941 1447486 1585902 1110771 1455847 1837439 1599805 1731179 1418253 2330963 2488399 2638616 1752008 1540370 1307579 758386.5 1974010 1969256 2088536 1993926 2171826 1312932 1586806 2179959 1541214 1028942 1469271 987461.5 1482111 1591702 1432729 2280544 2205023 1422829 1254850 1287080 2074866 2574331 2055380 2396997 1903431 1460648 1843265 2526379 2166423 1635016 1817034 1609746 1810798 2459248
LPC 16:0_2 3213676 1812960 1183342 2494591 1374682 1743763 1613613 1220513 1465247 1785370 1829831 1958494 1160142 2041908 1956908 1969437 3435202 1835757 1669491 1094722 3536141 2842729 1368721 2355426 1781705 4141408 2017131 3344276 923759.4 1768829 1439946 1775747 4334541 2268952 1600488 1446813 2511406 2960247 2580036 1164937 789750.5 1413801 1851743 981682.2 1745344 3097344 1914059 955307.1 2020523 1893823 1251983 1483811 1690013 1369547 1656175 1631861 595064.5 1330996 1876644 1890264 770511.3 1414920 1458016 1969164 1101260 950231.6 902650.3 1973129 1097815 1337814 3545967 715850.2 2022392 1972083 2046234 1754776 1180797 1592661 1257821 3116769 1369380 967046.8 1129212 2180041 2558048 1721135 2949967 1557270 1791718 1471696 1318501 1093368 2059226 2497769 2376727 1230757 1610231 1336854 596648.6 1714879 2072870 2531191 1287727 764345.8 1484651 1627052 1571790 3431571 2025424 2092880 1771121 1563027 1115260
Hydroxycholenoic acid 441834.8 87975.26 2453686 733165.8 230454.6 757776.2 742404.3 703339.7 2121772 1121399 965496.9 2117490 1401120 275952.4 222614.9 1919606 637982 2281668 1298222 627053.4 682839.5 544529.5 884960 1150048 189651.1 1608037 328586 1922657 774613.6 398439.4 197089.1 966533.8 345459.9 1130465 1022709 617824.8 1171879 1130946 1070605 294092.4 832234.7 969214.3 333883.2 300756.7 1635364 4084744 4263797 257933.4 469501.8 1002093 549465.6 626824.5 1994110 202185.9 2457089 233126.9 1603194 1014824 534517.2 1910758 965563.4 167123.4 766037.8 7053022 1451204 2788373 701403.9 348825.3 1834275 528309.1 1604701 767183.5 1910008 445221.3 1420815 2102537 104112.6 1612412 317377.5 3642416 1294534 272996.7 1816305 794811.9 739394 1035816 130233.4 2056314 658775.2 957421.8 702001.8 388148.3 1075343 858322.3 268694.1 1234382 509962.3 650367.4 388126.4 2194625 1194290 607305.5 1028415 578770.6 343677.7 2125863 917811.4 673576.1 1434718 1043424 490420.6 742627.5 735704.4
LPC 16:1 5734152 8560143 8457796 6045684 6736340 5459546 6013166 5020642 6282326 6833967 7736753 7072463 4995485 6656950 5823024 9069091 13448863 5605355 7037732 6063466 8899855 6910819 11864844 9079623 6398268 6606896 7174889 7194957 4613143 5956144 4386895 5980038 7035791 6394379 5656456 6384658 7845515 12814643 6723451 3099354 3273384 5671056 7323296 4112580 6419421 10011283 5180814 4201167 7187970 6660399 3907867 5375439 6882696 7129203 8130268 6153204 3190245 5193425 5093645 5506277 6133938 4444837 7686462 7907682 9173266 6573986 6631402 5197194 6023258 5029930 12820347 3354161 5323794 5350099 7320845 5501208 5292905 5488048 5026497 7362749 4148464 7588718 5213904 10585326 5909202 5232781 11088643 7618282 4669031 6244942 4567694 5019769 5231422 5796441 8749392 5553445 5032566 5040418 3144716 6477007 10411860 7281513 6965648 4662914 7544827 8779243 8530836 13353139 6967628 8659950 6083656 5188618 6797608
S-Hydroprene 19702.88 17640.51 17122.69 16402.1 15960.42 15220.01 26567.35 28485.65 18833.99 23659.08 16750.44 14579 14781.5 16589.98 13374.85 14335.13 15124.87 12212.19 11087.83 12813.96 10260.59 15236.95 13845.96 10446.49 12737.81 10534.29 11846.94 11020.42 10294.27 12070.58 13220.02 10902.84 9481.01 99093.19 104150.8 120557.5 119925.2 111180.1 117147.9 131960.5 130353.1 140859.2 116989.4 114057.3 116306.2 124432.2 138142.1 147410.1 122807.8 144082 130034.8 101124.4 100740.8 148422.3 170156.2 147063.5 131174.8 136930.3 120754.4 107241.9 180526.4 137580.6 122744.7 99965.81 67886.96 60255.15 70322.24 72866.61 58166.54 78349.34 72464.65 79024.32 65904.56 68716.73 59971.51 46614.16 10656 58106.22 57971.95 52011.21 56862.45 92881.59 57835.46 59866.52 64656.73 58288.78 51916.82 62121.09 76764.24 61709.97 58967.99 68791.81 7049.984 6414.5 9455.379 10183.07 9915.651 9222.144 10406.88 7704.296 11880.84 7143.901 6970.684 9141.227 8391.26 8219.854 9717.068 10090.38 9633.58 15459.18 7458.034 9015.049 7414.229
9-oxo-OTrE_2 105779.6 81370.02 82357.53 66409.88 65021.74 65449.48 120955.2 150828.8 102420.9 122365.3 86395.07 54232.81 52789.28 62488.65 49869.45 53862.05 50027.93 37009.86 33019.58 43526.73 31764.17 47582.77 49942.11 40709.69 39609.08 48660.3 41327.82 35648.41 35714.77 51289.04 48627.92 40181.06 29660.04 251539.4 233851.7 321843 292095.2 266941.8 252309.5 455269.7 316934.9 279698.5 224715.6 252938.1 291263.8 244853 294515.2 371396.2 359484.6 293716.5 286612.6 255827 208211.6 286401.7 331735.2 302621.3 254656.7 259962.4 230634.7 196162.5 340863.1 227739.8 237432.2 288217.5 184624.5 172208.2 182809.9 178935.7 141448.9 1058868 355103.2 203739.8 147467.5 168346.1 153072.1 143661.4 40097.9 161733 157261.2 154367 156311.9 313798.5 154198.4 170571.1 180963.3 179488.9 174545.9 221540.4 281026.7 179548.8 165903 196326.3 27254.26 24773.26 36431.54 32726.17 33253.4 37169.54 43347.19 31070.98 38058.45 28451.72 27981.6 34478.47 33307.63 30585.37 34120.99 33094.88 26881.77 61995.17 32213.85 38571.48 30277.89
Linoleic acid_1 47814.64 35401.27 57814.77 61942.19 51018.91 44261.83 67174.59 71061.83 48964.68 51275.51 37935.17 42092.86 31541.3 37308.51 42506.88 42098.97 49935.86 34557.35 37562.46 55973.57 45204.16 46580.57 33067.49 30346.34 29860.09 32923.05 41486.85 38411.78 48100.63 43087.95 47860.09 36392.74 45205.02 84173.63 98706.68 118062.3 103118.7 70773.6 69832.31 68473.41 79481.31 76422.94 69580.86 73161.57 84514.76 65817.52 80029.07 61786.3 63705.34 54571.58 61277.81 63405.41 85499.42 84900.58 104601.1 88799.06 114418.1 112793 123041.2 77725.71 139541.8 71701.12 129442.2 96662.47 94267.93 113596.5 111183 118552.6 72986.07 203420.4 86276.28 90687 110657.7 83247.18 75363.96 101841.5 26486.77 113190 79658.19 124800.6 70875.83 82696.84 86806.24 64721.32 72372.96 55863.71 61912.18 79742.16 101250.8 88816.97 118846.5 124195.7 22993.47 30239.99 22054.42 27430.37 30839.35 26785.49 19704.02 19267.6 30730.71 20024.41 20776.4 30581.74 29765.86 35781.31 21508.54 23541.04 18619.44 26248.73 18727.79 36539.2 25405.82
LPC 15:0_1 272485.5 312070.7 228870.3 202526.4 213462.2 131271 213342.6 172727.4 285911.4 167067.6 222735.7 194240.3 142595.5 297978.8 115447.6 407591.3 242884.1 188164.4 240338.8 209913.1 163048 250614.1 193197.8 149764.3 136799.7 205762.1 155590.4 180290.1 194640 153832.4 122485.7 263124.3 113461.2 149513.3 167676.5 216015.3 224475.7 308759.1 233455 119791.6 83998.38 211161.2 284860.4 109723.5 179414.9 321964 172183.9 146262.8 291771.1 230965.1 146748.5 118113.9 177505.2 413007.6 237634.2 90044.73 117731.9 356537.2 252416.7 136742.8 200106.6 97835.29 175379.4 363821.6 178016.6 163660.2 231564.8 215664.5 334787 238077.9 595051.8 191905.6 150627.3 223493.1 161656.4 130782.4 168041.8 165539.6 144861.6 309866.8 103860.6 322765.8 226824.3 335814.9 317743.4 118225.1 405682.7 295933.1 188676.4 210779.7 117201.5 212590.3 226486.3 261199.3 224558.7 322802.8 136231.8 192508.9 177217.4 244996.8 299282.5 136112.6 214355.3 192064.3 122987.9 217255 528360.6 363795.3 224444.5 285871.6 138357.6 157994.9 118408.2
Linoleic acid methyl ester 27847.63 19759.51 28042.98 33640.2 24403.78 26402.97 37244.07 39012.64 29407.89 39842.33 18877.23 28384.49 16208.17 18308.37 17031.38 19447.27 17498.66 18480.08 15518.1 22089.64 15591.98 17101.74 12621.64 12939.06 12493.53 11954.15 14798.23 15223.55 13699.79 18770.33 16990.61 12344.35 14645.64 97531 119158.5 149004.1 145195.3 94390.4 98386.43 112233.2 131477.3 134468 91279.03 104816 138587.1 111332.9 132394.2 108854.9 98182.16 96409.3 103402.4 88239.54 96712.66 155362.4 141129.2 110216 140052.1 143088.9 122930.5 86796.52 213565.5 117276.2 174216.3 51824.12 34685 37422.92 42116.41 46478.88 25702.32 36029.2 28747.74 43030.39 42465.6 26246.67 40085.76 40563.89 5515.971 48302.47 43029.56 68087.62 39425.11 57169.01 48142.23 38024.95 50076.34 49874.3 40350.09 47069 76770.91 59974.88 79881.45 79054.29 4232.097 4760.75 4035.311 4854.266 6047.62 4698.014 5292.326 4947.583 5438.137 3668.573 3983.998 5255.533 5987.794 5779.949 4868.531 4231.09 3689.986 8841.344 4764.862 6508.553 4865.823
8Z,14Z-Eicosadienoic acid 172209.7 107507.7 159259 174230.2 123051.5 95037.16 230292.9 86237.66 112625.4 78153.27 85027.37 197193 171223.1 112296.5 119805.8 152271 167132.8 161168.6 119428.8 83764.36 94980.48 205379.9 191756.9 147931.6 151287.6 185664.1 140439.1 314866.9 136985.3 160476.3 169515.4 264304.1 202919.4 141965.4 70253.58 65878.97 72138.7 86447.19 64770.52 62132.96 95826.11 101694.5 65541.34 58478.08 134327.9 56843.34 85939.04 104829.5 66528.9 83770.37 65854.3 89263.36 99121.82 60937.77 68387.08 60784.94 56330.6 62149.03 62472.22 69990.57 66653.54 68157.37 56161.37 105303.5 95977.45 107030.5 66933.28 89921.47 54147.18 86835.62 76213.21 71614 46491.89 56950.8 91735.12 98145.54 270566.9 61921.16 83244.39 78117.78 94060.21 84824.73 63509.44 77513.47 101128.1 72626.31 79902.01 79125.35 73134.96 79856.28 95507.66 59926.65 274446.9 246132.2 540075.8 477229.9 453087.1 490109.9 259841.1 195212.2 582339.7 208086.1 204475.2 237176.4 221525.6 221998.8 356545.7 475707.8 413201.9 137997.9 168079.7 190316.4 105526.5
LPC 20:2_1 641450 1322940 809382.9 432758.2 777767.4 717461.8 275746.9 472918.9 828493.5 899381.6 731098.7 356459.6 286892.3 358694.3 329234.6 532267.2 837842.7 694148.9 323915 404021.4 679822.9 323206.7 598580.8 320861.6 386164.1 579425.9 463655.2 258384 279517.1 531797.2 511730.2 233574.2 209251.8 350097.3 586150.6 551387.5 522199.1 838839.6 750102.6 651209.3 494135.1 424458.5 673160.6 902017.6 341200.5 586407.2 732642.2 527909.7 755089.7 766424.2 530184.2 1219180 457797.9 693241.1 466640.5 501422.6 341510.8 497204.4 715105.7 1393007 1263542 700603.8 952152.6 3310746 1459843 1559124 2067387 879313.2 1094096 1338163 1858457 1585338 1497606 1216393 754979.9 1626158 1088690 1173913 1615937 1094367 1914809 1090375 920053.5 2086450 1142933 1263295 1171251 1941127 862251.9 1262269 1158169 1485459 1342258 787034.9 3685464 1461491 1994675 2765587 806318.9 974449.4 4148735 1296989 1253273 751674.2 887474.3 1638605 1653051 1536251 3184101 1469541 1494598 800746 1208585
LPC 20:1 78622.62 162996.9 79814.67 119258.5 98983.51 43485.93 75421.43 59722.28 77775.79 72806.72 104353.3 94394.84 30562.91 83410.8 65975.16 63143.33 108016.1 56341.45 70612.63 71785.14 75189.34 56364 73792.55 38647.02 79529.94 129656.2 71130.1 62259.7 58835.38 45535.86 41468.52 61994.11 73773.66 70865.09 61209.7 55497.95 48824.09 98696.82 56959.74 65640.35 57564.53 50563.67 46200.54 64313.11 76497.9 72099.61 49750.76 60849.75 88143.78 77004.11 54912.28 54214.92 79595.71 86497.34 53020.39 53948.56 39778.09 53953.16 39745 63446.76 65053.9 58653.16 63866.31 65343.81 63009.58 70662.25 47806.38 44646.48 57225.35 38421.3 56771.2 58606.97 42237.4 44969.8 46960.22 60468.4 79765.75 67591.62 67018.86 79872.35 49164.26 81712.23 75144.59 96161.82 77902.16 73454.83 152582 88970.11 62139.04 91249.92 41279.65 86777.6 75384.78 75392.73 147076.5 119372.9 88891.72 103105.3 79176.23 79189.98 114570.3 62520.6 82636.64 61881.53 69827.28 71733.33 121728.1 105902.9 122767.8 53538.44 57065.51 80663.87 84599.11
LPC P-16:0 1234526 1850400 1153791 2401423 1472638 1004106 1410426 1014002 1033925 1754150 1434443 1612409 862112.2 1339285 1853812 1243104 1243810 1192109 1264352 1436084 1683928 957416.3 1284752 957298.7 1912975 2646068 1880534 1481178 1542829 1156171 1069088 1187881 2092297 1444846 1030510 1350357 852030 1753874 923734.5 1078759 1074172 1290813 1108527 1204840 1315506 1056262 960954.7 904727.5 1655280 1393693 956321.3 1102683 1606961 1447037 813184.8 1794189 941462.1 862394.1 1212263 1248809 997902.1 1217636 1494079 1060193 980698 764051.9 637234.4 653229.9 1280893 763030.3 697220.6 623955.3 1034537 1054623 1165302 1178371 1182269 1303763 1007719 1561107 946766 1310032 1084099 1115094 889169.5 1102725 1461674 754266.4 846986.5 1107108 836775.6 1074347 1133258 1104187 1663604 1331552 1239275 1318654 936378.6 1124467 1451164 1107057 1366436 979344.8 1213575 1034985 1612630 1596465 1225019 1070125 1170115 1616250 1538442
LPE 20:0 5127105 4146107 3025637 4530296 5134787 2106469 2855917 2146453 2245936 3664981 3175262 4799291 2037697 3766505 3579510 4073554 2564843 2851799 3331243 2818830 3864023 2636362 2967302 2367175 3970607 7133656 4274264 3603461 3052457 1727818 1985340 3434086 4357663 3427837 2526837 3412511 2531683 3405736 2453286 2313508 2099893 3027200 2853660 2578056 2914107 3726649 2375038 2578749 3416729 3504012 2070043 2080206 3191996 3122748 2744772 3645021 2031662 1938452 3968010 2643291 3484674 2633014 2605371 2810019 3501498 2191721 1917090 2859595 2468843 2155401 3143143 1871801 2390220 2399435 2869947 2663952 3170803 4158676 3483492 3140666 2131888 3080720 2422572 3061645 3879869 2193595 3683598 2801214 2618143 3343127 1573048 3021609 3196391 4063402 7210532 3535229 2504328 4356182 2330708 2526744 5615085 4452410 3632832 2231645 3205700 3157423 4255140 5111423 2999393 2229212 2746297 3277009 3358694
MMV020120 67334.49 59135.3 52857.73 60695.17 59496.47 55492.72 63327.59 47585.82 63044.92 57660.93 55009.67 72221.29 50925.78 68076.62 70789.78 75299.79 81267.55 50684.44 51476.24 57768.94 44087.77 93042.99 68797.03 61676.1 75409.56 63070.34 68661.73 69257.32 66376.47 74089.76 80640.89 82438.46 67020.09 41559.85 39385.01 45947.64 49890.96 49514.55 50588.18 45892.02 44755.51 55148.31 36306.58 44838.65 57333.92 40735 51394.64 54505.21 53916.64 54754.99 55521.96 50040.43 37525.56 54662.38 49461.83 48432.66 46278.9 55638.14 44042.95 41756.74 46856.64 31421.12 40366.23 68325.09 51463.4 45917.96 46925.53 57308.65 51116.64 46464.4 48349.68 43287.29 47553.15 44461.38 38895.25 39332.49 62939.24 47479.32 44069.42 50443.23 46953.7 50670.74 49334.87 58472.43 73856.64 64933.13 58977.84 50070.61 51883.2 57693.06 59583.91 55386.59 58684.99 64163.08 96018.31 37409.87 64772.62 79792.6 92405.75 67902.46 57161.72 62795.39 54073.36 55429.28 46049.62 63493.02 52242.53 77572.56 65590.77 104776.8 76285.51 63039.45 57271.98
3-Acetyl-11-keto-.beta.-boswellic acid_1 24247.47 48870.17 69624.69 51730.26 53908.89 35700.14 73151.13 103622.6 81199.4 48663.61 86455.02 40565.38 110420.9 53301.15 146583.3 63816.86 14806.72 90011.57 134354.1 70761.22 20151.84 29846.61 45796.8 127167.9 139478.3 43218.1 135137.3 53657.72 88596.62 48204.02 21429.67 49441.17 140464.7 49459.18 112947 38062.03 35406.1 40785.52 58961.02 125098.1 104812.1 68291.81 128784.2 130225.4 106316.1 49939.19 50286.42 92498.99 56556.99 106405.6 54600.69 39182.42 80311.2 142163.4 45096.7 112672.5 85370.46 131255.1 34165.65 97546.09 36458.2 101393.6 40602.95 34379.83 54623.77 88227.79 60126.89 24486.05 83259.31 38448.35 66985.66 150723.2 39652.22 41735.38 109508.8 92783.31 38681.36 64819.98 145085.4 65899.73 102091 133542.7 79977.7 67928.42 31252.19 131825.5 77590.13 79356.6 79929.71 141214.8 46598.94 88267.22 63815.99 68716.29 22652.79 10240.45 48719.71 29203.51 79547.76 109695.4 6274.505 46686.89 73622.83 66762.19 132055 60633.62 26506.9 14479.37 35576.72 35722.08 39198.17 68814.58 95803.65
LPE 18:0 1176969 1209494 886669.7 1303651 1194246 717952.2 816061.5 511082.5 768879.7 908669.9 629629.2 1154365 389686.9 875999.5 863559.8 1465887 988432.6 710238.7 768714 568571.3 1103204 1143719 926281.9 499570.4 897803.4 1166565 1068547 962034.4 556008 797553.8 491330.9 823475.4 935566.4 849069.1 673678 653352.9 993442.8 1185338 666706 705938.5 638197.7 613477.6 635146.9 755361.1 974380.6 1244314 606341.6 622207.3 1166663 761425.7 495664.8 895556.5 981965.7 979698.1 969995.3 956853.6 419515.7 791482.3 1083416 925761.2 643118.3 617007.5 664460.4 1203213 753132.2 607594.6 517030.2 879858.2 612179.5 517310.2 1443838 289122.5 536309.1 549769.8 415018.1 755031.9 429505.2 933100.6 643558.5 993677.6 436761.7 667611.8 530700.1 907179.4 1006761 523732.5 1106716 617009.9 434318.2 631236.3 527927.4 652126.7 494673.2 821634.1 1351419 247552.5 425012.2 544635.5 588687.2 520671.1 651501 555226.3 612430.6 325271.5 486840.4 631252.8 667172.2 845737.1 703989.2 748289.9 838067.3 592488.9 679538.8
PC 16:0/16:0 36788731 44444772 34376175 23529330 15888376 10189147 6364090 13923202 29164183 23643278 17944132 22886938 20126773 16758759 18747236 22289692 25710025 17689125 15315834 15980843 14763693 22092561 22907006 25527981 27355263 21746530 20551567 15971300 22507525 27424134 26561584 27847751 26631400 16388793 12708073 20684386 22824008 24782685 18155479 12196035 11769129 18956902 20273087 19203137 16460933 19437113 13839873 15675252 19420010 18226315 16580136 20173533 18612512 24271700 26700153 26050744 26938236 27624072 25532339 18967835 24568356 22009630 24653770 27566912 26295563 23010579 23295403 26219556 21829625 18909405 23662265 22390481 20377171 19310591 17713079 17506025 39943205 30008331 36413150 33398393 22505971 21541347 22705485 29619910 24185781 23095352 22376728 17442673 29941125 28979607 22674506 21991053 22121488 18573446 8427871 27454357 16812208 11507041 43090761 30894752 16787153 16345007 14966642 11721844 9210215 18435240 23008108 38703857 36147965 56370818 13657185 15757869 17321988
MG 20:4_1 37350 27123.53 49152.94 72870.74 119959.3 107964.6 104745.5 89101.06 71114.7 54413.52 162947.5 62983.05 60545.67 57937.33 127363.5 270748.5 38967.77 57008.38 114097.5 133159.4 45944.74 77553.62 165797.3 120611.9 73151.51 56254.63 130220.7 60372.37 61595.48 79970.11 214824.7 85672.23 89513.19 31802.19 47341 81611.47 80685.81 76377.85 181618.6 105076.4 97957.75 91278.25 77066.17 59962.54 62524.27 117131.1 69467.48 102320.1 30344.69 59911.55 47906.72 44935.49 61672.34 52276.92 91063.85 27415.45 48862.47 92247.17 309903.7 35997.22 81176.54 30521.45 45872.4 61899.36 96592.56 78170.64 39170.94 38404.78 155522 62190.76 76738.86 45822.81 44267.84 20179.25 94257.45 84089.59 19454.44 29718.51 38651.4 35038.49 119526.7 61782.85 99139.48 53062.63 11593.45 119598.8 46430.21 62270.37 79313.67 107063.6 83997.51 130907.6 15642.7 34139.87 76790.57 11774.12 47493.99 51651.41 84972.92 38521.81 46493.51 1042.369 41535.16 12092.34 9324.22 97032.46 60886.08 82290.73 101665 100410.7 153071 34213.78 51450.69
MG 0:0/20:4(5Z,8Z,11Z,14Z)/0:0 36552.29 13725.41 1483.403 31278.77 15480.48 56327.94 592944.9 570980.3 366318.2 728249.7 263514.1 36007.04 12033.16 210682 5374.968 81318.08 52833.18 1121.697 863.3054 56578.46 1611.282 5769.253 6933.962 28386.96 12323.78 25310.51 50272.62 31052.94 5229.581 72181.56 2190.139 4577.547 5621.688 1341312 1485677 2212104 971189.1 464454.4 1818915 65520809 921043.8 1638542 355943 3895868 1516141 691980.7 754227.3 12655177 792268.1 3599758 2580923 8279166 494797.8 337159.3 32373215 109633456 527712.9 18523710 5036189 17147096 5228393 9387.909 73929.8 1711657 7706.24 21303.65 5395.983 3749.592 4793.668 2765.047 2029973 9257.095 13383.43 67153.12 3860.586 4698.175 188.8252 7022.124 2897.561 354086.9 2079.389 1037924 5423.058 318489.2 1492.493 125842 169779.9 618744.4 462352.9 3838.528 53844.62 150019.5 4289.468 210.6977 4570.279 410.6144 348.4056 5974.112 253.0837 3134.827 1545.385 622.0894 234.4694 95.76223 2846.529 94.04565 4677.518 2892.998 381.3302 15635.36 747.8002 37840.77 29601.28
PC P-18:0/18:1(9Z) 3872272 6840103 1452096 2029598 10589032 8384249 8034989 9901220 43000418 35653055 25259181 20722594 17829130 11824483 21791688 35784410 43104550 39923383 33349811 31620226 26568129 38142792 44174137 32199978 36384292 36731427 34746883 32400415 35615791 39009464 47162175 40085702 42321133 37125025 37268173 46481916 42974914 39486343 37354614 35911281 32843091 32391061 29720769 29465704 31083240 31416423 29086114 28773324 30653191 35039198 34312541 25695682 21950326 34091928 36781356 40706027 40107351 36340545 37897980 29446648 37459185 33543291 34055724 34756730 36430580 33322216 33604787 37208361 33310317 31319087 35857771 32276469 34958405 36073783 33442444 33287567 19647562 35583032 30941724 34914263 31828687 35460228 39393043 36914799 40631218 36947437 38349044 34100641 33627745 31731144 31219959 31449697 34050818 29728728 42553360 43795816 40791297 42402140 49352241 35056350 42157350 30804586 31583520 30443535 26211677 29323149 26967771 22504342 14909744 64526488 37431973 43842993 33891173
Glycyrrhetinic acid _1 113913.5 192912.9 306014.7 197146.6 263109.8 125114.4 230670.5 238374.6 224584.7 152816.8 235398.1 162236.9 207719.8 168289.2 241876.1 150723.1 66731 187621.1 285175.8 198273.9 97652.42 78455.21 112234.1 239024.4 230603.3 169517.3 219012.9 180586.9 156958.5 110811.9 95167.06 160301.9 213236.9 195433.2 316941.2 159266.1 167307.3 187550 182407.8 466955.4 357360.9 202797.4 285005.6 446149.1 401722.2 230921.6 212482.5 192612.6 264966.5 228294.7 278944.8 158073.6 352834.5 553914.5 162380.7 263201.2 188862.5 239587.3 193277.5 330711.3 166927.1 374311.3 135788.7 148277.9 228537.5 346923.5 226263.1 75991.68 174135.3 140971.8 174625.3 248431.9 129946.1 139560.5 289129.1 279392.8 173530 179527 274618.1 187782.9 161837.5 441018.2 240724.1 197497.9 89981.5 257629.9 189625.2 304023.3 268120.5 343543.7 189659.6 257755.5 166982.1 173690.6 144349.2 117702.1 155670.3 160114.6 124924.8 220625.3 191496.3 157216.6 128344.3 144302.9 202340.1 212014.4 344675.1 107660.1 275009.4 100669.1 104384.2 125002.5 155425.6
4-BENZOYLBUTYRIC ACID_1 3514549 2795953 2990087 2981844 3497558 3026606 3190903 3010484 3594563 3606687 2966242 3780387 3326856 3573462 3798495 3620411 3657232 3018229 3045405 3149034 3277759 3932922 3806257 3090132 3276242 3335481 3191908 3201286 3091543 2759234 3373573 3242287 3434936 3045975 2770311 3765810 3850435 3872945 3657136 3490693 3503915 3257125 2721429 2696255 2941506 3216146 3144834 3226820 3106671 3281891 2907327 2718739 2745741 2868041 3016657 3008943 2884162 2792679 3155020 2593024 3199660 2873002 2904030 3356247 3195255 3086292 2971115 3704112 3171390 2877416 3350066 3109128 3472357 3441285 3383712 3104339 3469891 3390777 3067439 3399730 2987066 2988015 2996870 3244240 3526423 2818934 3029730 2730631 2719346 2671035 2489746 2656073 2839282 2913530 3635590 3672436 3296130 3589595 4355046 3197113 3829416 3015147 2906025 3072335 2946742 3097295 3746439 3523443 3441334 5532699 2962100 3267452 2884201
Stearamide 955619 1028737 906354.2 971084.7 1034289 943194.3 990119.7 911491 967793.5 904243.3 976114 1069013 880109 987010.4 1018948 1392740 1304351 931662.9 865052.4 922127.6 1167103 1279919 1189960 930458.6 1075332 1109518 1186364 1128822 1023809 994358.8 1080610 1101034 1071535 814325.2 784876.3 804595.5 1005955 956223.8 976984.2 826116 833338.4 927410.3 690559.5 913258.9 904779.7 854500.5 906891.5 924771.2 1079280 825061.4 781014.2 852079.5 772824.1 943626.5 963668.9 854353.3 804064.8 764273.6 1081201 965964.2 967132.1 750041.2 834249.9 1224999 788015.1 763108.5 780632.7 889430.1 716958.2 942274.5 1052387 664934 785121.2 751562.4 692966.2 750429.6 2160498 747869.4 733189.2 942305.5 724843.9 757600.8 767762.1 835839.4 999721.9 853655.6 951179 975314.9 726927.5 733801.8 742170.2 890947.8 986814.5 978051.4 3670552 2273709 2005481 2950048 1244681 965465.4 3017316 959634.1 1098846 1140996 859246.2 1018734 2144593 2022103 2281634 1683677 975371.8 1064380 937565.6
LPC 20:2_2 566780.8 847448.4 391619.3 961362.4 483573.2 400945.7 514961.3 421284.1 426877.2 827257.3 570048.8 661161.4 377082.9 632369.5 486448.3 709945 908865.8 527267.6 648290.2 598919.1 709169.7 590048.5 463952.9 500828.1 611924.2 975742.6 674773 675017.6 372805.8 441464.3 434938.1 511927.9 667805.3 600992.1 481368.8 511309.7 535006.3 995294.4 585964 528377.7 508796.3 659899.5 577750.5 594009.5 498293.4 724410.3 461214 403833.2 743114.1 520218 319817.6 409250 534598.4 752075.9 434762.3 556134.2 254171.9 582790.7 662608.6 510414.6 371896.2 709973.9 455997.3 709964.9 365025.2 342201.6 313164.5 632290.4 689430.8 434398.4 870775 296491.9 428211.3 530980.7 533643.1 481153.5 612998.7 704213.8 436937.9 1008976 550649.3 663997.5 594430 901445.2 686071.4 558501.1 897981.8 517428.2 442309.1 515659.5 371305.9 452192 517767.8 812243.4 738916 508720.7 554108.1 536638.4 401019.4 525040.4 690505.6 878178.6 677000.3 504538.3 538465.1 539957.4 950925.8 752002.2 486900.6 557227.7 546341.8 804964.3 653314.1
Palmitamide 2263462 2060759 1982865 2144333 2141119 1840558 2250240 1653040 2064891 1747307 1799748 2427681 2048843 2089014 2089757 2544623 2588404 2053925 1783140 1809807 2214193 2721240 2627989 2118898 2366952 2459846 2338460 2660672 2058517 2008771 2172280 2467997 2344711 1728609 1328102 1471972 1684772 1741778 1650079 1475793 1644849 1763535 1327303 1499676 1965690 1569959 1721523 1827662 1832771 1751725 1534765 1703902 1478528 1705923 1759169 1607027 1529351 1557113 1778238 1705378 1877161 1462681 1540752 2306111 1510483 1544674 1469109 1827417 1340122 1636622 1778140 1416274 1454184 1421046 1361265 1531638 3297438 1559867 1513209 1753478 1552575 1570253 1373002 1679949 2061508 1621361 1720019 1711028 1387749 1427368 1542920 1618635 2251326 2206573 5441393 3915527 3410937 4398645 2765279 1978741 4861783 2090465 2194189 2267284 1993221 2190081 3635536 3758591 3412616 3295633 1983510 2122645 1867471
LPE 20:1_1 407687.6 615562.2 224631.2 540794.7 410889.2 222361.6 279471.1 195138.5 202846.8 319688.4 367301.7 383448.3 185415.1 420409.3 345669.1 326116.3 666212.3 265735.3 314992.1 284619.7 499660.7 362677.1 248868.3 206178.5 364693.4 555948.4 413007.8 366963.4 431911.6 245263.2 176742 299301.6 550893 372578 239828.3 263280.3 266967.4 554660.7 344885.3 175476.3 225485 240767.3 221879.7 282494.9 307666.8 423159.8 238055.4 273560.4 437426.9 229026 234329.7 217190.4 333087.1 303307.9 256249.4 355259.1 280828.6 296631.2 338867.8 294083.8 202356.1 278208.4 305051.6 330041 230966.4 198675 159673.3 338907 476210 214205.8 340861.9 113940.8 257043.9 252220.9 250575.8 250106.5 450012.7 405144.6 287075.2 423252.9 216164.1 272157.5 301968.5 406884.6 522657.4 360463.3 630438.4 245999.7 295479 240250.6 225514.2 267165.7 317354.9 444918.3 621110 552079.5 301189.5 300823.6 386447.7 248836.5 319934 386597.7 340165.1 163798 360712.3 237946.7 359792.2 482007.6 275098.3 339268.1 294506 354632.6 365240.9
Bufalin 16568.27 28147.54 59717.87 34046.46 38540.77 33879.7 48765.33 86799.92 59625.5 36183.55 53035.97 33864.14 87523.75 32473.03 57765.53 23535.85 9200.297 47403.2 75662.09 36941.31 18819.41 12663.68 28270.83 91840.43 65186.65 31247.29 60386.55 30411.48 37695.97 30445.51 20738.59 37480.19 49449.5 35345.21 69103.22 24000.21 17268.31 27537.95 36428.3 86464.66 66039.76 33329.24 80055.77 70160.04 62168.14 21968.11 24757.63 36090.37 44592.29 41161.88 67892.03 32969.23 58137.88 154759.7 33119.14 72366.41 62054.53 138594.4 25065.52 62611.87 36554.24 75527.17 38721.94 33073.43 19599.2 80525.18 39557.05 9527.029 36811.05 22826.18 17505.81 93174.57 23987.52 19011.61 100053.5 74979.02 33491.31 37639.14 70608.07 42196.18 46418.58 123082.3 63069.4 47295.43 14750.48 70880.43 42308.54 60706.75 55823.84 88199.18 53460.25 81346.92 18373.41 15817.49 9659.709 14588.37 18470.24 14025.82 31595.56 46620.54 12525.77 16063.03 21550.93 21425.92 27923.25 16079.31 34062.26 12818.8 21161.08 22028.46 14462.21 16100.3 18360.62
LPC 22:5 847077.1 1585670 1007486 1293194 1150173 842275.1 1129192 905067.9 1035607 2676528 1014178 1521705 676144.2 1148568 797176.2 1110889 970301.7 1030918 700586.9 844734.4 1291927 943517.7 1408092 787707.3 950268.7 2079187 922680.7 1197219 901360.4 866683.5 1074387 965186.9 926033 1217163 1040148 1206934 1072236 1808625 1186236 717967.3 561650.6 815324.7 874569.5 625203.4 1100297 1124404 1001425 709415.8 1717279 1077180 764180.7 860799.6 998865.4 911701.9 742852.8 879662.9 660202.4 613763.6 1104537 807362.5 928677.2 685193.4 1202934 1267147 1054938 1079384 1124518 788383.3 954437.3 1117426 1202084 937236.1 1230648 1183625 803750.9 835338.3 860398.5 1309152 997176.8 1643218 1074361 1006499 873533.7 1821270 1088091 795361.2 1531195 1183135 1116504 1027312 915545.8 1103080 1078554 1324341 1373748 1061097 968705.2 1201686 1025954 931130.2 1388301 1327690 1117811 807523.1 1007489 1149455 945202.2 1433544 1130450 1469508 1197283 1464286 1142584
Moclobemide 100002.8 88645.66 105744.8 89590.19 108849.2 95828.81 95471.19 96956.36 102165.8 96546.97 82471.46 97957.71 104618.1 105063.8 112677.5 105562.1 108064.4 88475.94 86107.66 95056.55 87377.38 130294.1 130419.7 98007.45 110795.9 90196.08 96236.88 95762.57 103057 105220.7 129476.2 116991.9 88949.9 64854.99 63941.96 85025.4 82749.94 72052.45 70460.69 81818.27 82712.44 83096.61 66421.1 70381.49 79866.75 71562.69 87679.31 92688.45 80557.2 84215.07 77117.78 75379.54 68499.87 81320.19 91907.47 76341.45 83795.36 81789.37 72914.84 63618.28 100925 63932.54 68284.3 91817.59 90629.28 84884.41 87011.25 93723.3 72461.79 77618.64 71189.46 86056.6 73204.69 76035.8 74403.31 67071.25 101196.9 61727.27 71856.77 70015.05 68654.36 69045.07 72804.26 70428.59 84178.28 82282.62 74443.33 74440.09 81508.6 81395.34 79154.99 76341.57 81249.47 78903.02 103078.8 99618.58 98632.09 99694.26 141434.9 91453.77 119087 77163.53 81917.45 96413.81 78975.01 98849.09 96567.45 107901.6 96444.52 201493.7 90629 89465.77 80815.45
LPC 22:6 5104092 7708247 3793269 9181668 6710737 5239926 5863755 5198763 3593528 16348051 5717291 8743518 5824522 4092006 6603951 6927020 8107292 5881548 3898679 4482499 8890716 6320208 6696319 6956358 9536816 12106176 6843122 7010295 6209229 4336701 8309910 3377538 9015327 6980122 5459960 7145516 7725104 8206917 7492747 3270800 4153966 5464232 6628902 3313353 5726011 8374884 8308000 3737479 8115003 6384559 4944825 5503189 4990994 5175870 5592612 8659458 5430872 2777787 7011748 4980246 6356766 3869494 9159527 5379663 5564752 3499098 4383616 3736642 7792712 7423769 6143796 6016058 9832070 7962277 3949726 5067284 6712797 9372819 6179259 7622444 7842859 6466490 4299528 7323840 5177254 5827230 6070082 3921428 7304136 6938287 4403644 7091887 7706494 9499665 10069477 6863094 6644137 8341245 7023468 3985934 8562355 11867564 6086631 5880476 6886826 6746361 5431878 9555078 5068934 8680983 7017409 10951768 8109765
7alpha-Hydroxy-3-oxo-4-cholestenoic acid 400384.9 353975 380697.8 385211.9 375446.3 361170.2 396570.2 525048.1 378083.3 337593.7 411462.9 300447.2 745344.8 398490.1 290545.1 397594.3 378369.9 494714.4 327487.3 371023.4 185107.3 323295.4 483686.6 614538.1 317411.3 301872.2 284400 439278.9 346123.6 272217.5 459824.5 533976.9 235464.1 318198.2 442609.4 375365.4 376548.8 306020 298136.7 541484.5 405121.3 323435.9 709909.5 362485.2 372094.5 244840.3 275262.2 289843.4 314665.5 685538.4 340383 261070.2 540739.4 439035.7 376373.7 325328.6 291870.3 447015 395110 579525.3 512899.8 469033.3 358170.7 263617.6 359998.9 328458.8 448663.9 314583.4 347771.1 334466.3 345384.8 462897.1 379278.2 333343.4 437510.6 638701.7 411258.8 447877.5 249954.2 425986.8 356394.8 558436.3 417421.5 385237.7 417900.9 461269.4 532877.6 226411.2 356635.7 894938.8 338741.5 311739.4 265770.8 616986.8 355462.5 298161.1 479517.3 331973.8 365113.9 499509.1 411420.9 371364.7 452189.6 360696.5 283814.2 676750.6 278803.6 363439.4 849383.6 502115 365389.2 322889.1 357782.1
LPE 18:2 5050343 4203108 3368137 4494923 3219584 2911822 3288027 2521772 4711978 2339890 3963696 4039761 1662998 4247337 2725752 5858354 3686980 3463255 4295114 3669759 4473325 5734760 2403235 2133981 2922872 3832929 3794437 4267762 3341728 2867515 2050940 4097507 4363714 3176352 2543544 3148603 4649820 4255079 3587026 3103385 2363464 3114712 2944620 2748420 3958166 5692828 3156807 3306450 3876823 2677926 2652379 3007564 3320842 5828156 4285423 3094232 2201160 4910833 3716374 3427976 2158692 2478285 2436884 4030614 2371086 2794148 2620298 5679795 2863903 2497478 8379654 1785849 3634028 3247411 2901041 2499839 3875587 4124772 2818672 4122722 1624121 4179713 3923680 4282829 6157662 1848501 4416780 4133342 2678604 2012548 2425647 2554758 2647984 4022211 4564880 4586323 2308220 3141877 2875888 3463556 3968513 3078449 2643751 2633846 2702655 2398621 7498633 5777967 4371958 3331195 2662979 3208864 2612113
LPC 15:0_2 3364993 2354568 2742573 2821590 3621412 1966336 1687425 1365938 1924644 2091590 2074405 3299459 1266073 2801650 2834659 3413770 1853708 1868289 2726891 2217180 2834321 2204256 2448380 1653034 2760212 3959969 2744899 2964126 1328152 1739714 1346805 2899630 3551612 2382562 1804465 3234978 2197554 2138517 1641730 1692883 1412393 2324060 1751038 1709750 2021029 3269278 1719644 1773868 1715903 3232688 1715820 2033803 2135943 2183038 2600631 2421617 1073249 1415705 2805828 1872242 2157177 1815018 1989518 1665268 2683164 1946630 1827133 2193606 1306501 1414237 3018077 1671485 1529508 1656821 2730387 1694765 1670653 2956380 2122898 1842442 1375745 2081635 1569144 1871563 2250910 1227115 2345125 2623871 2257237 2858597 1564385 1988465 2359592 2717964 4300898 1833327 1554765 2577791 1063680 2230104 4260794 2942327 2356110 1851354 2582997 2258257 2770159 4469384 2452745 1706322 2569952 2127009 2184863
LPE 20:5_1 246346.1 385173.5 205738.4 306262.1 264464 482141.2 521166.2 515188.6 367852 1945926 291886.5 235238.1 1037294 258719 299408.3 505078.3 860649.4 660839.8 258560 207006.9 1195445 851793.8 227969.9 1181970 336168 1428526 461477.2 486063.1 589952.2 440796.9 1118292 275681.3 404913.5 404671.6 460155.4 955906.8 760735.1 567349.5 636962.6 149440.4 211935.7 767120.4 922413.2 129386.5 332959.8 565327.7 999740.2 175598.9 515611.1 452673.5 326580.7 614207.9 284993.2 256988.1 409879.4 289291 657080.7 194217.6 433831.4 518909.9 216439.9 105323.7 861338.1 559666.9 247000.6 171503.1 285678.8 351753.7 487918.9 625063.3 738470.4 388312.6 1464807 605713.4 452156.3 521669 203971.5 356030 444154.7 731293.5 840951.9 350396.8 433560.5 626998.7 442468.2 575265.2 404251.6 338555 757333.1 474059 561723.1 518907.8 629716.1 557050.4 443748.9 829827.4 393972 848045.8 337152.5 336303.9 489740.9 632489.8 452869.6 194102.2 246597.4 319901.4 391471.7 829551.2 418257.6 972868.6 871451.3 510363.3 586383.8
LPC 20:5 938106 2028895 1348564 2082171 1460500 3135570 3539079 2720450 1543425 16502272 1388164 1748730 8999072 1469249 1691234 1748488 8056762 2926886 1192864 906426.5 6304708 2968177 2019328 14140090 2055401 15489935 2453154 3475703 2067789 2724417 9510084 1566836 2617192 2904998 2418827 4629565 2888399 3953180 3806225 820426.5 1267937 2161950 4359520 789338.5 2082263 2521097 4663692 829838.9 2819107 3246041 1613457 2956815 1972934 766119.1 1503155 1894773 2866255 806463.8 2055629 2807971 1123157 834731.1 4271252 2346934 1380527 1000642 1293751 1129531 1726163 2457594 2224400 1880073 6969008 2557455 2590569 2898896 963511.9 1705917 1965816 3205097 7345254 1030621 1247901 3407062 1192851 6790907 2041480 1570038 3877747 3393004 3565787 1763298 2092955 2723819 2192111 2712557 3793199 2346340 1308030 1484969 2134214 4290899 1979470 739336.8 1560208 1834571 869414.9 3883994 2176306 4603103 4681114 4340127 2362711
LPC 14:0 3167405 4316558 3904634 3224997 2626253 4149172 2369444 2158123 3082813 3365063 2922346 2931262 2569341 3341352 3331023 5554858 5271762 2888758 3696054 3638797 4602774 4970248 5010934 4669852 2581098 4167917 3563628 5116422 1010987 4680907 2708522 3868510 3679252 3371469 3042193 4628087 4252459 4425458 2480330 1963764 1460346 3821488 3992427 1918403 2907703 6214255 3692913 2026654 2575428 7074336 1809590 3705228 3392177 3289808 5290047 2175161 888070.9 3018597 2662401 4228450 2980179 2080846 3557461 3811635 4955236 2273448 3918938 5493109 1642411 2684555 7556643 2376974 2635703 3163481 4369761 3357965 1278856 3299682 2008894 3744366 3595980 2654886 2798376 4140205 3026082 3226545 4115701 4231412 3125758 4580534 2970182 3299564 2818183 2427359 2875274 1867959 3261188 2588295 640746.8 3420510 8141146 2603768 2572908 2327853 2795373 3961360 4678439 7349485 4243843 3503472 4343287 2472933 2189957
Linoleic acid_2 56852.25 46364.17 54012.11 60802.5 49363.45 48786.63 51354.41 48586.85 52213.21 48889.52 43614.53 54404.14 50683.7 49144.19 53283.76 55632.42 55034.83 47253.66 47742.94 47343.54 53531.87 62032.1 58855.35 49817.06 52482.83 52915.07 51610.26 55016.04 56343.56 48539.07 55554.55 52739.85 52270.9 47794.61 44569.14 51755.08 58273.14 55176.5 50042.71 47894.63 52879.54 60163.41 46934.95 45506.11 48995.99 51713.1 51562.63 50726.46 50528.55 44408.77 45153.17 44764.73 44275.19 44836.55 49953.11 46829.04 44810.8 43066.18 47881.91 42960.63 49250.47 44979.63 44091.35 47456.07 46086.03 45070.49 45021.57 52934.53 43689.56 42872.43 46410.38 43502.72 42068.09 46947.62 46039.89 41183.76 34723.18 45374.55 43900.08 50869.21 44446.03 42598.96 45754.1 48614.37 52958.28 45440.85 46157.31 43898.92 40446.69 41465.89 39526.34 39553.03 47937.92 46686.24 41752.55 45002.3 40455.58 39704.73 56509.49 45959.34 47469 46627.66 44922.35 52696.52 47573.46 47388.36 47847.37 44578.49 40986.08 73970.24 44686.07 51092.29 44178.93
Estra-1,3,5(10),7-tetraene-3,17.beta.-diol 11556.34 10880.01 11377.24 10668.82 11530.63 13262.31 12853.68 13556.63 13360.16 10478.32 11275.96 16987.87 13625 16199.91 15780.87 14806.63 14014.25 13553.39 10737.91 12399.11 11790.18 13657.56 13066.13 10208.82 9719.577 11806.07 9803.439 7707.185 11162.22 11960.02 11508.6 13222.15 11856.83 8493.809 6508.05 9830.424 11076.68 10403.5 10358.8 9744.771 10825.38 10328.73 7553.664 8186.888 7197.389 8744.876 8512.699 10502.23 9918.371 9528.124 8486.293 8824.106 8013.6 9789.801 11022.39 10996.88 10028.02 10634.29 9153.246 8355.206 10763.02 8914.021 8607.329 9795.36 10482.12 9120.994 9738.736 12067.63 8759.481 8002.568 9312.549 9132.022 9449.249 10232.12 10193.46 9026.982 12201.23 9531.931 9411.479 11468.28 9706.124 9370.088 11092.4 11322.39 11803 11129.86 9383.789 8811.321 10400.86 8782.504 7314.82 9417.125 9362.167 9410.673 8474.998 10617.75 8845.228 9276.598 13788.39 9000.236 12309.65 9755.888 10062.06 9757.878 9727.191 9205.325 10824.84 11549.01 10799.84 17997.72 7990.091 10209.88 9264.57
Dehydroepiandrosterone 41778.91 47025.82 57274.12 79474.36 64686.63 76770.71 71556.24 85421.63 56958.44 48413.63 66377.29 100408 89882.64 98537.41 89201.38 57436.6 62406.59 58904.01 137234.4 69765.43 59705.25 48695.61 78068.07 103289.7 104193.5 69856.6 98213.5 79316.47 110584 62003.5 28358.59 72197.23 98622.45 71678.31 92426.16 54326.24 50415.94 23942.28 30100.72 42768.13 37993.9 141127.2 109224.2 41564.04 69804.83 56921.52 33020.78 137331.2 28070.76 61533.12 113532.5 73066.66 70493.81 38809.36 53680.87 102301.2 119002.5 92236.68 98457.75 72993.06 67605.19 45324.29 100537.5 33496.42 50150.34 61890.73 66469.58 39997.63 49364.15 80182.66 27279.85 48205.72 37305.26 42601.08 51274.53 69294.82 113435 111781.8 101825.2 34497.68 118370.4 72970.72 67611.83 34281.44 48898.06 114564.8 55540.5 70323.87 70338.67 67945.61 80704.13 172233.1 150885.4 88191.55 41692.59 79504.33 103044.7 132013.2 91063.8 47243.46 48675.58 106056.6 117770.9 166872.8 100711.8 49620.8 38067.86 68592.72 63168.6 87155.43 81487.28 84593.82 118392.1
Glu-Leu 210505.3 193355.4 214835.5 195769.3 224662.6 170610.7 197648.2 182183.1 228159 233058.5 176264.1 233253.5 203283.9 228133.5 237027.1 240452.3 250326.1 206691.8 200702.7 198894.5 227213.8 254496.9 254294.6 202671.7 215387.6 225561.1 209673.1 212166.6 223693.7 189027.8 230896.6 212564.8 221949.7 166360.9 150226.5 193370.1 199883.8 207055.1 201443.3 177937.5 179953.6 191289.3 156495.4 160769.3 167943.1 202123.4 202683.9 206246.7 202016 196257.2 175649.2 153735 162974 198928.2 200583.8 202880.3 184769.7 168861.8 213092.8 161403.4 204350.5 180077.3 174804.7 207347.6 186832.8 173692 185383.9 217443.1 185309.9 170659.3 195258.9 190429 196108.7 202754.8 185033.2 171291.4 147020.2 196531.5 178493.9 184715.5 172614.6 168893 170493.5 176795.7 219006 173732.9 178900.2 181195.2 176936.2 168504.2 159070 164901.1 169064.6 154649.6 158377.6 174546.3 139427 141613.4 263762.8 172710.9 160855 170402.2 167230.7 165307.2 155562.9 156696.3 151574.9 153142.7 145116.9 372181.1 170981.3 175792.5 158544.1
Glycochenodeoxycholic acid_2 7034.116 5161.478 11141.86 5263.626 5003.972 7046.385 8914.164 17542.36 12054.33 8151.423 4953.292 4823.89 24655.88 19647.92 7018.677 8450.58 9351.706 17571.93 17250.04 5478.017 10138.95 6458.321 10295.89 30392.88 6145.706 10875.27 13098.01 10265.74 15275.96 5388.848 5739.101 19942.47 10032.01 14874.12 22110.67 5295.096 7271.455 12000.68 17775.57 10163.88 36145.42 16095.42 26144.08 18313.13 9349.5 7820.826 7647.106 10437.62 10871.5 8766.095 7078.358 11850.31 14402.93 4751.332 7606.608 6667.774 14741.99 10470.83 4193.032 15438.89 4279.177 20058.58 6197.106 5912.971 10130.7 11627.59 7663.564 5677.202 11517.41 5699.453 4830.761 9475.236 6741.076 4988.059 12916.25 12202.34 4883.259 4803.828 6792.879 9976.222 13092.4 5996.473 4466.732 7866.122 6596.726 14796.89 10187.44 9502.4 5173.105 11305.01 11877.04 15521.92 4429.869 7937.543 6623.249 17446.19 9117.657 16190.21 23845.24 17127.85 3461.143 5637.447 7793.197 14007.57 10387.83 7604.509 3453.734 5272.749 7286.557 1730.012 6912.47 10852.09 8952.244
2-Methyl-N-(4-Methylphenyl)alanine 20514.09 19775.52 17629.6 15538.57 15523.33 13218.51 15805.06 13635.42 14969.7 14924.19 12432.98 14485.31 12477.21 15094.8 14169.46 14346.84 14182.63 13134.14 12523.97 12953.31 13445.38 14406.45 14296.3 11533.38 13129.51 12620.32 12406.5 15502.37 13760.57 11959.88 14810.46 12908.89 13425.96 143120.7 124492.1 141722.5 137716.7 131080.9 124326 113587.5 114636.7 125799.9 105161.1 118462 139241.5 137277.7 126454.7 126720.3 123620.8 121797.8 113450.4 106689 152674.3 133088.8 129133.4 122552.4 115841.5 119333.7 128779.2 111642 192215.1 171601.7 156708.2 35523.7 32987.59 29678.56 30367.16 37382.58 32515.08 26335.87 29845.9 31186.51 29939.3 30538.96 30143.22 27219.39 4244.539 33001.61 29251.77 36497.74 27044.42 29074.32 27943.35 28652.31 35337.59 31779.36 30827.81 28155.31 25964.58 25287.28 23904.91 25970.03 3571.742 3412.769 4045.543 4239.443 3831.07 3791.081 4451.507 3650.739 4768.534 3715.635 3977.685 3846.436 3541.991 3932.764 4137.561 3970.442 3755.557 6083.683 3662.245 4165.672 3759.798
Maclurin 202866.2 186438.7 164544.5 176475.8 168121.4 142743 145138 119885.8 172627.5 153143.7 153865.8 154393 141788.6 166125.5 145553.6 127184.1 117849.6 116789.4 127055.1 131300.7 134611.2 163639.6 147367 117381 120733.2 108618.8 99087.19 109379 127167.7 103200.7 119673.9 116467.8 119168.8 639963.3 585675.1 719685.6 707553.8 778883.1 626524.7 612525 563857.7 564767.8 406303.8 397946.1 543292.8 642387.7 606722.3 625031.7 609057.2 535373.8 424585 345739.8 424026.5 473709.3 522361.1 509690.5 422169.1 362978.4 351874 278691.9 360279.9 365669.4 366914.9 514843.3 492250.2 438089.7 386113.8 448202.6 376637.6 340936 413267.2 420199.7 421114.9 466792.4 438560.3 377082.3 70420.81 358181.9 307628.5 299491 335281.2 401118.1 365186.5 387067.1 326237.3 264623.6 275791.9 307615.5 327805.1 306544.2 275574.4 292936.4 74001.56 69634.72 54572.64 59887.78 51944.56 55841.26 83482.12 76539.92 60982.32 67318.06 60969.34 67296.15 70455.95 76771.58 68781.33 73108.74 58246.05 68764.66 64375.24 62050.82 63137.4
2E,4E-Dodecadienoic acid 204371.4 220052.4 193597.6 168593.9 123260.9 100360.5 118889 112746.4 154611 132566.5 162917.1 132865.3 130764.3 101419.1 116165.3 135664.7 128832.8 160340.4 119190.2 115461.3 129965.3 128332.6 118026.5 88964.45 102093.7 115396.1 104871.5 140374.6 119440.7 110449.1 116660.8 117998.9 106687.5 144612.4 116176.7 131495 130223.6 127145.4 128009.1 126682.7 118985.1 114877.7 107430.9 109990.6 133024.3 118086.2 106478.7 130503.2 145535.7 106921.3 118111.2 119853.3 137911.8 115767.6 143282.3 125329.1 105355.4 106610.5 120924.4 138733.7 154304.7 130375.5 151338.8 345913.4 250071.9 413541.6 268891.5 195007.9 161688 187711 253739.1 163956.1 170738.1 160307.8 168265 162079.2 106831.7 145571.9 147144.5 166319.6 161785.3 140153.1 174797.1 147029.5 230131 139970.1 183610.1 182122.4 139100.4 132908.3 189232.2 161344.3 125061.7 140392.3 134547.4 129512.4 163696.8 141631.8 121211.5 110645.8 211614.8 144855.7 352057.8 154843.4 127423.4 135387.2 116911.5 117367.6 124809.9 130508.6 105730.5 123091.7 107593.8
Thr-His-Glu 38177.28 57088.53 85095.18 30138.48 54114.37 68715.32 55213.27 41021.92 52375.19 33946.4 52846.44 27945.04 42755.86 50777.17 41189.92 51985.09 38207.97 51831.42 53046.98 46591.77 40373.28 33956.76 52704.01 34027.66 44532.44 35156.27 51166.95 42979.26 66956.1 45159.42 84521.15 43808.87 32039.71 45187.68 43144.11 43549.94 30893.3 34318.36 41863.5 46083.16 41306.07 38799.7 46023.99 47630.48 48763.28 44310.33 89431.93 43668.77 33447.7 35097.85 46890.84 65579.71 52123.78 25727.94 45189.05 32823.17 67952.21 40917.45 59771.09 60337.61 69228.1 40863.42 26848.86 56052.28 54032 60633.52 60516.87 35245.08 55490.6 80904.92 27175.58 35317.72 107771 103716.5 39353.36 53868.14 35316.05 44455.49 44784.93 56996.26 39288.32 47339.61 40569.15 59078.98 44711.11 35900.6 47485.79 60826.88 42676.85 38713.41 64107.71 63883.65 43044.97 55609.1 53435.78 45412.23 23998.57 43170.76 56970.82 41486.75 71202.25 54537.89 76388.22 40948.23 42176.85 65231.8 29755.56 17554.44 43867.78 33267.58 55406.42 33015.92 45318.06
C10:0 AC 1001164 3837840 771507.7 574888.8 2254671 1833643 1517285 2015616 1633280 434729.6 1410376 717199.5 2018567 1127357 485611.7 850733.5 574653.6 1066159 763384.2 760174.1 1490925 819858.8 739026.1 1955168 265590.6 1336882 477249.9 822263.7 2738082 828901.1 1252511 893235.7 484899.3 1235094 988530.3 385246.1 1724011 1631143 804156.7 1164175 957608.3 626997 1931294 1174498 1065196 1254018 711880.4 2726837 2584012 417639.8 1394853 1346970 839722.8 1102827 744520.7 731231.7 1616494 297000.6 4468232 480464.1 1361599 689171.2 789561.6 753433.4 389429.6 1123380 1347172 814764 1153886 1870067 516795.6 833389.8 1219650 836262.5 455548.2 701818.2 715301.2 1134539 858223 1234617 682683.8 1871668 517365 2367083 1069849 858183.9 5351988 756169.2 510963.4 718986.1 2286344 1545326 1122711 1850959 2361881 1928868 1000776 1415309 1447000 801469.9 466902.4 1216076 569274 1109109 749024.7 848315.1 702807.9 270227.2 862995.5 635509 2376042 959851.9 669478.1
Dyphylline_1 12005.83 37345.29 20041.64 29428.43 54406.51 248336 57907.1 81279.58 17391.91 44530.83 176529 21463.52 53085.22 44420.79 39895.93 50841.53 19282.73 34167.1 64726.38 221493.4 128160.7 56217.01 72864.42 63619.55 142065.8 74795.74 70731.66 44483.83 126588.9 161535.1 60161.31 90603.35 69707.65 57664.45 139661.7 48042.72 41151.12 57226.03 36011.92 106951.6 64329.1 23997.29 114576.4 72730.62 43744.98 47694.49 18075.26 39274.71 95916.81 67462.29 56796.87 253183.1 95314.56 32465.76 76038.54 67467.02 110901.3 72015.06 192471.9 74044.06 63569.66 119592 212120.7 24280.95 17987.82 32157.27 19181.86 30812.48 51520.61 38509.32 61290.08 47544.95 25065.31 34611.71 35399.46 100897.3 36682.85 33565.43 106367.5 72837.7 72100.62 28712.03 111288.6 125808.9 36471.82 73751.13 49150.99 38701.81 55029.9 68535.37 134210.8 100633.5 117910.4 145338.2 10100.11 7903.468 10359.96 18385.17 78250.12 77917.36 3618.833 168382.8 40934.73 88458.61 109860.6 66174.94 4610.382 10094.14 15230.52 200525.4 165753.4 38316.35 72243.55
N-butylbenzenesulphonamide 61528.73 45648.98 51881.26 40840.96 39673.45 34798.5 21595.12 39835.54 56122.33 40072.86 36865.05 38824.52 30774.61 37330.1 38411.25 51957.47 42644.62 63987.72 46972.28 37103.02 48579.21 42375.3 47874.26 34417.42 42768.39 50642.85 39359.09 25490.01 38718.67 43469.39 42212.73 31314.69 36513.1 21305.82 39863.59 40766.63 40591.55 37883.62 33136.35 30933.55 32776.8 42565.61 41266.4 36376.9 22727.64 50352.91 43631.31 36971.18 33797.69 37296.32 45065.75 46970.55 23871.48 39551.9 35822.78 31501.75 32594.83 44988.82 52530.9 43353.29 50118.1 48742.34 45872.59 78838.85 59084.91 71016.83 73989.33 97437.79 77206.12 62243.73 87014.55 74016.04 62608.57 54828.64 50839.61 56560.22 75966.26 79469.69 97446.51 69181.77 84130.06 52672.8 45893.44 68067.47 130171.6 53992.62 54469.69 76646.91 45985.27 48597.73 43738.16 60144.82 82098.52 77621.6 67178.68 60175.64 55103.86 59222.14 76389.92 67518.99 98981.11 101670.5 72240.35 55389.66 96716.07 87890.6 74368.38 65898.8 52911.38 71045.64 93693.3 56610.26 68014.9
PHIP 34237.87 34383.44 34532.02 36365.15 48566.95 49091.87 40784.56 35820.31 49667.25 35894.98 43888.93 54907.34 43732.41 53494.55 38972.88 43339.62 46463.17 32646.67 26812.17 45311.78 34282.04 45167.44 39511.14 42576.38 37828.29 34760.2 32808.64 41476.19 27337.83 42434.49 32953.03 54474.84 39041.63 36461.22 37274.8 48622.91 45485.1 37219.65 39182.96 44725.44 38321.88 48724.42 36375.27 43960.88 35671.84 37024.24 43058.79 42600.88 33797.17 38401.28 43543.9 49332.06 35340.63 32405.06 41949.23 38815.62 40145.62 40264.32 46904.7 42426.74 39807.98 37425.55 39393.32 41217.22 36126.8 51095.04 34723.47 42944.83 43325.66 267687.9 68439.99 43390.96 37073.96 38518.74 33053.81 35509.19 49435.18 41793.06 34717.16 44498.22 43353.48 48729.71 32970.85 41224.99 43924.22 43801.78 45109.65 45136.31 58021.76 31321.26 41373.71 44626.24 31156.59 29555.55 33946.34 30951.49 28555.34 34623.42 33754.42 29516.51 38451.35 37901.53 44785.04 33037.55 28478.46 28428.89 35709.95 39115.09 33197.95 44608.88 34634.86 46204.15 32257.44
Fentanyl 29405.15 20003.44 21734.68 11763.19 14922.38 19142.3 6899.54 7310.759 22753.17 25890.15 18381.97 17408.99 13753.67 23404.13 14147.8 10094.29 7440.895 11209.62 19293.62 16933.94 19655.08 17087.51 19439.89 26224.52 13769.66 13549.2 7082.436 12327.28 14739.24 16691.38 42810.28 19294.57 26422.89 9875.427 12795.73 10144.42 14547.77 11804.07 10924.96 8213.982 9534.737 13735.75 9917.531 5253.599 7679.846 15015.72 16860.41 15381.7 9320.947 17410.36 12195.95 4585.255 6782.432 13803.81 11502.66 18234.04 18125.61 18210.03 10524.62 6398.077 12976.54 18248.21 17012.95 17820.67 14210.39 10309.37 9742.307 23122.32 15412.26 9222.009 9077.789 20199.61 29204.34 22382.88 13076.75 9357.951 24828.81 14359.06 9034.652 5995.745 14595.58 16037.55 14201.39 18271.5 9358.537 6685.828 7010.87 12553.99 10182.54 10546 8524.326 10061.29 12539.34 11324.19 9391.551 13105.67 9010.574 8948.007 8104.416 10883.66 11963.59 8159.694 6298.708 6497.652 14058.11 17131.74 14544.84 17575 10790.94 9973.171 18451.21 6683.784 20823.2
1-Octanone, 1-(4-Fluorophenyl)-2-(1-pyrrolidinyl)- 33370.89 29372.75 34403.34 30192.77 31855.88 27070.31 31709.62 24656.1 34447.41 29660.04 30964.22 38729.5 33872.86 32049.89 34643.37 30226.21 30315.3 29031.4 32962.25 30287.76 38426.72 43433.32 39487.03 29105.75 31326.29 27829.53 28182.18 34782.75 33688.86 32298.46 39710.74 35378.73 36742.21 30378.85 24727.94 32093.4 35255.94 37090.28 34468.19 31611.79 29033.29 32220.82 25318.31 23868.42 32728.52 37615.74 40659.1 35116.95 36258.68 33254.38 30383.9 26019.24 33990.06 37953.56 38129.96 35041.86 31503.07 29341.18 35084.49 25798.97 33963.21 38345.03 36273.48 32802.19 44483.39 36379.47 37617.78 50257.42 38117.9 34686.95 43891.46 38609.09 42288.36 49849.68 48366.66 43212.4 41332.68 40687.34 35219.7 34622.1 39190.76 41520.37 44891.16 44115.52 41930.21 35003.65 41216.03 41733.45 38713.43 41631.24 35491.46 38551.61 36251.91 40479.17 36086.23 43377.77 35936.57 36625.52 43536.73 44260.42 43794.75 41603.31 38750.39 45933.44 43796.73 49620.41 42187.26 43499.74 35409.3 33093.23 42633.91 41205.47 47031.13
2-Piperidinecarboxylic acid, 1-(3,3-dimethyl-1,2-dioxopentyl)-, (1R)-1-(3-aminophenyl)-3-(3,4-dimethoxyphenyl)propyl ester, (2S)- 373588.7 223673.2 265205 302698.5 228251.3 248239.8 392570.4 353484.6 266130 255432.8 216907.3 308344 250115.6 236089.7 276889.9 333746 357572.4 438204.6 290134.8 245411 210151.9 262445.2 293846.5 296505.7 229188.8 256048 328961.9 389330.3 242698.9 340673 1788428 251696.4 218640.8 344277.2 276591.1 362847.9 365255.4 301772.1 302198.7 266645.4 268835.6 307581.5 227962.8 289228.2 310357.3 297915.4 6584319 308794.3 205269 279034 275969.3 277180.3 270914.2 238872.4 297089.6 260332.9 268008 223682.7 261484.3 263167.1 323346.2 305161.3 230199.5 242956.5 275992.3 239314.1 262805.1 320913.4 297128.3 2456158 305970 258219.7 268291.3 13061175 349534.6 204788.7 243481.6 249332.4 240341.7 276418.2 282526.9 199399.8 203444.4 242163.4 296799.7 277829 313135.3 275527.2 225398.2 220868.4 207512.6 221753.3 254550.8 261189.9 221006.7 242035.5 227490.3 204643.5 254867.8 357325 316378.4 265419.9 313107.6 352137.8 310342.9 282636.8 246431.8 238890.5 212264 216274.2 250301.5 406377.1 310815
(1R)-Chrysanthemolactone 21356.36 20049.37 20071.67 17334.04 16017.17 13375.75 16890.17 14802.32 16671.71 15283.18 15111.78 17266.23 15289.88 13621.84 15519.78 16512.18 17013.52 18013.38 15102.64 13593.62 15772.01 18906.15 17890 13008.74 15472.04 15635.7 15533.07 18082.86 15520.04 14904.4 15760.94 16122.89 14517.61 15873.71 14249.2 15831.09 15697.46 16173.45 14968.7 14381.41 14563.82 14594.37 12947.6 13018.04 15865.34 14994.45 12644.57 15737.94 15083.94 13908.85 13434.08 14073.65 15093.87 14388.18 15957.19 15112.95 12715.11 13917.39 14889.55 14863.31 16654.12 15808.78 16369.89 24925.33 21200.72 28805.79 20615.81 22302.69 18090.33 18196.84 21324.83 17279.03 15785.23 15135.92 17037.42 16947.12 13093.44 17167.14 17547.46 17684.35 18460.27 15256.1 15995.23 15901.68 23722.08 15231.47 18740.64 17846.91 15451.9 14555.39 17530.85 15986.28 17116.55 18323.64 15711.43 17005.67 18485.23 15267.76 17908.27 13688.09 20669.55 16481.13 20565.11 17903.15 17232.93 16482.71 15284.89 15603.37 14087.96 19953.96 14215.87 17125.6 13332.06
Dyphylline_2 28430.6 57238.97 38934.72 52486.8 66482.15 259077 74148.13 86424.43 21826.55 57297.97 178417.8 46334.07 85745.95 64486.33 40046.82 73057.16 26177.66 30535.09 73573.36 208075.5 142188.3 56692.16 65000.17 59468.96 107408 57619.49 57349.82 41425.54 78420.45 94225.64 53944.95 64372.99 51884.03 86122.96 184468.1 74992.82 78403.98 83945.77 53878.25 135591.3 78818.49 49965.36 110591.4 84913.84 53412.3 56480.59 35060.19 54522.8 105446.2 75855.06 40207.92 271959.6 75652 41629.71 83850.38 77809.73 107001.5 76081.98 147672.6 69409.79 68299.48 122054.9 166378 44422.6 35581.65 19242.74 12705.24 48689.78 36434.28 68211.99 60853.43 75968.42 43992.44 60660.01 51020.26 86337.94 131531.4 38134.49 119386.4 72204.37 75559.12 27909.11 96891.76 113621.5 32488.79 73840.28 49872.2 49301.27 80322.42 76521.97 102345.9 85321.33 108927.6 117359.7 114299.9 83331.72 53341.69 115943.5 90250.34 100392.6 22819.15 142005.9 17099.31 120722 140109.3 62279.09 40162.84 92944.99 118077.3 166771.6 201721.4 61236.18 91079.74
Quinoline_2 302260.4 74584.74 42183.11 97722.53 95030.82 544712 131963.7 158596.4 48848.78 163172.8 107811.6 62120.91 106557.8 309292.9 643911.2 28762.83 131147.3 131467.6 287853.5 83539.06 259168.1 140901.9 99852.84 96516.8 500556.2 71472.4 64998.23 198656.6 193486.8 406398.3 53950.4 266871.1 236906.2 168581.1 118391.8 126917.7 43041.44 15756.62 57339.97 8720.277 10155.5 111423.2 67673.07 70894.88 110848.6 56337.6 57226.15 121040 17196.55 210074.2 189821.5 352515.2 60794.45 33068.29 50309.21 186197.2 118940.4 100413.4 102385 56241.41 27711.4 63378.52 53605.26 34773.99 161479.1 91929.7 40049.96 140165.5 226068.8 68139.63 36002.26 42890.01 79069.53 162600.2 89227.59 32577.34 484371.6 185031.3 111180.5 27509.66 84247.13 124581.3 155754.6 14163.65 275941.8 128259.2 255114.3 48395.98 138220 237990.6 387456 129034.8 67529.85 231541.4 212280.3 97889.99 87954.79 93513.15 95133.99 152774.6 79441.06 425694.6 112093.3 193839.7 97561.49 99070.99 34013.67 95490.76 100583.9 109155 548553.2 232542.4 322468.7
Met(O)-Pro 799493.6 739868.2 601349.4 769419.6 786956.5 715933.4 923874.2 730677 731745 836097.1 430598.9 508414.4 450610 860460.8 950306 657614.6 882298.9 442806.4 634275.4 674125.5 863666.2 1153984 708369 492906.3 407940.7 500938.6 932435.9 741049 843953.1 653526.4 829607.3 651670.6 464313.7 1558450 1027694 1426686 1928155 2833206 1695726 1412652 1882250 1508591 982761.6 1109531 2232781 2068867 1512064 2072301 2820337 1929897 1329439 1061653 1556134 1862943 978541 2388579 1684599 1362950 5300694 687301.8 1466154 989920 1177218 1463888 884131.4 641587.7 541788.5 1067317 834135.9 959042.8 626095.3 504104.1 648096.7 689211.9 672985.2 534727.6 646670.5 418182.3 1009169 905760.5 511022.3 514942.1 412028.2 835831.4 642393.7 1619258 988984.3 569634.4 628741.6 965358.3 875541.7 536774.2 1084032 1624636 1340214 1825540 1385821 1315058 2018298 1474570 1386893 1597961 2784581 1584219 2173608 1429916 1764230 1253030 1259393 950548.7 1610531 1267265 2206019
Norfenfluramine 3783183 3482452 3675373 1261506 1368328 1483095 1085560 818078.8 1003230 734635.2 568354.5 354226.5 350911.3 494670 824743.1 1224544 1729949 424782.5 340269.2 315118.4 330105 207181.4 314673.9 446688.7 444631.3 606450.6 709004.6 324312.6 355180.9 227460.3 332183.6 257259.5 257050.5 154216.9 76104.36 114676.6 130513.4 153501.1 276089.6 320429.5 502952.3 466154.6 873437.6 837083.6 110831.4 117385.1 153494.6 134491.6 283858 423844.4 512780.2 730348.1 162147.2 212772.8 255251.1 305871.4 457185.1 478166.6 360593.2 668332.2 245610.3 172326 181705.9 233165.7 129825.6 164221.7 167419.4 141400.3 185122.3 195562.7 168621.6 112735.9 136205.3 108093 91388.09 134774.5 38618.2 126256.1 196623.4 381817.2 129821.8 81734.22 67065.58 112875.3 193453.3 333583.3 153670 96928.42 57969.16 55474.49 56671.63 122066.1 55005.39 48067.93 25418.26 21108.87 23872.03 24734.98 69217.68 116702.6 104863.4 229507.9 346629.5 88143.03 68784.61 79936.8 39259.79 27635.87 36620.54 64530.14 124777.6 178779.4 118146.3
Glucosamine 97802.05 85066.06 85908.32 81144.02 87895.54 75700.41 90519.48 82101.57 90621.66 88821.07 80962.85 94113 85648.39 91746.49 93857.59 91808.42 94033.55 80663.19 89274.01 91424.65 92942.63 110450.5 104313.8 82553.11 92317.94 86218.89 83260.52 90499.77 94614.83 75215.27 88674.63 90504.07 90381.04 75637.16 65051.57 75458.64 69906.07 78580.65 67783.08 73848.33 69032.93 73297.84 68204.82 68500.31 71015.63 73485.48 67364.35 72611.21 77850.71 78705.29 73580.02 70231.28 74624.95 73007.57 83089.97 80423.26 79034.44 75517.46 97026.43 73252.78 75947.51 75084.82 76021.04 70940.45 81892.28 77402.92 76899.08 95098.83 82930.84 70089.97 84007.37 79787.13 81964.2 75077.15 80330.21 74574.72 64033.83 73106.69 75466.79 82738.15 75195.11 72844.15 75510.7 81421.34 89009.61 72154.07 74748.99 77529.87 75667.1 71485.32 64682.07 73311.22 74295.22 75425.21 54952.5 58941.49 55007.46 54363.29 82218.69 72306.56 57689.07 74939.21 72686.35 86674.81 80932.86 79064.51 54015.59 59782.13 53385.76 69619.62 70237.71 80220.14 76342.19
Phe-Phe 14708.92 15406.91 10962.86 14128.33 8607.086 13712.88 11823.44 11063.55 12357.66 12262.85 12179.77 11731.39 12278.18 16520.43 15735.82 11733.12 11741.82 13917.33 15340.83 14103.92 13976.03 15176.64 17559.61 15986.81 16046.57 12162.47 14607.13 16342.57 13607.52 11743.56 11082.79 15385.16 17785.96 12040.24 10820.99 12322.81 10966.2 12601.42 12505.38 16251.01 14140.9 15365.28 12917.38 16098.01 12344.31 14157.02 10157.5 10695.72 12126.09 16888.68 15431.83 14643.19 12429.55 9967.178 14737.46 15261.28 12655.38 10742.27 5028400 14994.99 14435.02 16218.07 12301.84 11235.76 14417.89 12243.67 16620.45 14441.33 10881.55 10955.41 12876.5 16943.27 12834.85 12619.76 15079.77 12843.7 11586.11 15567.75 15873.82 14979.48 14434.41 9813.263 11864.04 15313.52 16013.27 17183.45 15462.31 11630.17 12602.44 18443.48 15693.71 14465.12 13485.78 16843.48 10925.76 11506.75 14453.75 11937.17 11895.32 16729.06 12439.99 15855.06 14569.31 17073.88 16609.8 16282.01 10300.92 14687.14 13773.02 13131.78 17619.65 17533.9 14397
Thiabendazole 375503.8 331323.7 207879.8 322524.4 170999.4 354912.9 196655.6 210195.9 225253.7 470072.8 190605.5 367510.5 208094.6 642374.1 175508.5 272204.3 329430.1 199382.9 471071.2 200294.7 556086.8 557795 326499.5 245699.2 247842.1 1531204 285722.4 450453.8 1014024 409253.4 227556.5 628759.5 310550.9 470665.4 178184 702317.9 298852.1 118370.1 276036.1 111205.3 146743.6 339887.6 123416.5 236376.2 232005.6 254081.9 584414.9 250883.5 99463.15 337208.5 331921.9 253519.1 353177.3 130383.8 427304.9 253950.9 436326.6 242416.5 750649.1 419977.3 81041.54 196361.7 190399.3 626830.1 413273 282624.4 152116.1 793513.3 388552.3 234728.8 149312.7 197367.5 935463.5 594557.7 232683.7 346820.6 1035486 960436.4 140660.2 296306.9 177097.7 154498.1 311244.2 324459.4 423240.8 295050.1 346798.5 187372.1 316669.3 376249.6 233650.6 229276.2 220560.7 747455.4 554880.4 516550.8 652983.9 688661.4 228114.3 255617.6 563083.7 352229.9 797038 265664 325979.4 676548.8 517077.6 1096158 494729.1 362276.2 512110.4 193235 780161.8
Fenchone 136865.9 127977.4 137594.1 103402.7 122417.7 114198.6 139553 148292.3 137167.5 141835.6 128009.3 135278.2 103104.9 142071 157337.8 129253.6 151895.1 123995.4 128423.9 141558 124997.9 148980.9 192580.2 129563.1 138770.5 125508.4 109334.7 142483.7 111838.1 157186.8 93316.07 150657.6 152526.1 133615.2 129668.2 117684.9 110406.1 129153.1 121050.3 97818.94 108293.5 117938.3 116030.4 98419.03 125584 129643.7 110052.6 109497.9 105431.1 145615.8 110343.8 116714.6 146218.2 117665.7 143339.5 124023.6 117030.9 137973.7 102292.2 121215.3 116158.8 115549.7 157643.9 78890.74 136752.8 109162 131585.7 106794.1 132907.8 117711 129545.3 95273.97 108561.3 126539 134164.3 108911.3 71832.82 95671.91 78160.2 108697.8 104068 116159.1 129289.5 109186.6 118847.8 105611.8 136272.9 122060 86695.84 118585.4 119075.5 114908.9 99375.39 97741.53 65122.4 82333 72649.31 72462.11 111338.9 107587.9 63285.59 120407 162413.4 121786.7 101096.9 92431.45 71263.02 75694.16 65288.92 97259.11 96804.81 117389 110391.9
2-Methyl-6(S)-(3-pyridyl)tetrahydro-1,2-oxazine 98603.33 95786.52 123280 62515.83 93477.65 83411.12 124521.7 150617.8 120656.8 120127.3 89855.17 100261.9 104648.8 88211.85 142501.9 86374.89 125851.2 89242.91 99367.96 127878.2 101596.3 114721.4 183996.9 123183.3 110269.3 94185.71 94633.9 107488 92088.96 111104.7 81278.13 96120.62 131034.2 157229.7 170737.3 181850.7 112385.9 172785.8 172222.3 108276.2 131490.2 140802.6 139106.5 100648.6 162880.2 138701 154606.7 118179.2 128198.7 161145.2 78640.72 98168.11 188245.3 167619.1 127988.6 158425.7 112222.5 140421.7 80737.58 99323.22 153905.1 148297.8 196089.2 138723.8 163827.7 123848.9 160715 114606 161135.9 149275 132365.4 107875.4 134317.7 146248.3 169609 148794.8 88569.39 78164.27 80430.27 165804.7 115876 183526.6 154158.9 132229.5 107374.3 128487.8 159461.9 179458.9 131515.3 164819.6 143889.3 138392.7 170217.9 140563.1 132882 168103.3 139367.7 161612 167555.9 167606.1 130903.3 155325.4 256573 235946.7 173091.3 167210.4 234802.4 206906.9 161717.1 193986.5 156619.3 200177 185626.6
N-Methyl-alpha-aminoisobutyric acid 388289 381058.2 417289.3 405822.8 500525.1 494453.4 367655.8 550735 471402.1 452995.5 329323.9 467436.5 599257.8 671621.5 536561.1 390804.4 519977.7 432078.5 623468.5 508045.8 522492.3 469859.6 468639.6 490448.3 479158 423867.9 461026.1 403140.7 474488.4 445148.7 539573.1 546660.6 499868.7 322580.6 417836.3 423853 341791.4 474657 438354.2 388706.8 433582.5 502109.4 496491.4 441192.4 363541.4 361950.7 362101.7 421409.2 407604.7 517101.7 533655.9 399254.1 321725.7 341847.3 347478.5 389962 467338.3 437042.4 360870.1 375470.8 319124.1 408762.7 371048.8 557922.9 339851.3 407615 370680 308136.9 468858.4 327715.5 319412.9 477533.5 355252.6 402178.7 365473.5 371139.7 438564.7 348558.6 382390.2 445260.7 420021.6 344542.2 419837 376989 341952.3 433911.1 306782.7 327748.8 333944.5 410248.8 375104.9 433237.6 507077.2 465669 507256.9 470149.8 457543.5 554351.9 412508.4 360853.2 380322.6 486698.6 388755 399919 349196.5 299322 372572.3 456661.3 425629.8 523926.6 383161.4 433794.5 428157.2
Kynurenine 269881.5 256667.7 701359.6 295312.2 156409.8 263534.6 214071.4 215351.5 358400.7 268992.4 180331.5 268979.4 330038.3 309605.9 179923.9 255519.8 261822 293632.4 227760.8 191884.2 211875.9 193543.7 265487 268416.6 169822.2 237783 168464.9 276549.3 249508.5 235119.3 247395.4 303276.5 192184.5 217183.2 224877.6 251486.2 297676.2 224554.2 297175.2 286490.1 287311.6 198765.7 260176.5 296889.7 264756.1 295388.6 205689.7 119899.5 185892.4 211275.7 215459.3 239400.4 287885.9 204247.3 355436.7 205567.3 233137.8 193877.8 222387.6 317298.7 188658.3 265511.1 214555.9 174476.8 185586.9 314805.6 272081.5 220947.5 239556.7 248330.4 268514.9 320840.2 238874.6 254080.7 247530.1 326994.7 149962.1 263085.9 161570.4 279929.9 186100.3 235420.1 181602.5 301938.2 169954.7 245627.6 222536.2 336695.2 196985.8 233889.3 256035.4 232769.8 209767.5 219335.4 156198.9 182658 204939.7 169734.7 206510.7 244594.9 152802.2 188045.8 275874.7 152234.5 147148.5 204313.2 184210.5 183921.5 182559.4 210163 217913.6 255185.7 225955.6
Phenylalanine 9316281 9030811 10530730 8417004 7044686 8944743 8740084 8838389 9123808 9801903 9573577 9068795 10581918 9801687 7536793 7600594 8701604 9148131 9270496 10600437 8603868 10185207 10818607 9345424 7446358 9527186 8291521 9541572 9968451 7456147 10341913 8338411 8585050 8323755 8718466 10066567 7594814 7912389 9427014 10358340 9685655 10070640 9951065 9679588 8433552 8108601 7979532 6375417 7064198 8729892 8436608 8433008 8472559 7680963 8718394 8206806 9270484 7954643 9231492 8316414 8067447 11066007 8687597 6535184 8769039 9084750 9428974 8866172 10335976 9014083 9887801 8695674 9708773 10261165 9516526 9426316 6088381 8638566 7437109 8715336 9170741 8833084 9067621 8713313 8804783 9139390 8935556 8611901 8672052 8520752 8061078 8966768 9441746 9123664 7055730 8023013 7269540 7894054 8802716 9997710 6220352 9300774 9219334 9102634 8114460 7464450 7850354 9595935 7256626 8760717 8003925 8063916 7518007
Proline 47368.2 46354.7 51071.21 43269.9 49334.94 50594.76 30992.1 53195.51 57321.3 60063.03 46220.63 50005.32 50712.2 74553.7 55845.37 56976.58 48808.34 50689.57 55285.62 49823.4 55600.14 46344.79 59082.94 53005.18 73787.99 68131.15 58752.1 53070.4 58964.87 57897.57 57958.2 65354.83 74550.49 36422.53 48824.29 57493.34 56480.61 49394.72 82806.46 49251.28 56674.63 55078.5 54118.45 60678.98 34803.17 64855.95 54130.86 50962.04 46897.03 51786.25 56510.38 58012.5 36951.05 52813.71 73600.53 56265.5 52517.1 61928.8 61017.87 54606.43 55586.45 69029.78 56633.81 81465.91 59283.75 63888.92 71904.06 76967.67 74151.66 57873.56 78143.86 66563.25 62803.49 65560.66 71662.84 53374.39 93325.57 67695.66 69810.24 69406.88 72705.31 62525.59 54221.21 59599.75 91513.93 60014.89 55056.49 70585.03 49264.25 48038.2 50223.45 53270.5 57450.08 60831.83 78960.92 94575.65 83294.6 85524.89 69125.72 74888.15 106999.1 77811.52 54424.25 62610.67 74129.74 68047.37 114344.2 118726.5 69775.95 95197.89 73099.19 77686.57 60988.08
N1-Methyl-2-pyridone-5-carboxamide 128347.8 124345.5 139936 217103.1 106409.6 3402094 240570.4 203231.5 298488.6 232327.4 94448.92 162831.6 201557.5 85129.28 97392.32 147843.1 140049 224774.1 91483.88 195948.3 183498.3 111818.9 154002.7 232424 66920.11 125126.8 64194.13 195103.4 169224.7 2377267 233714.4 335324.6 73584.33 164162 189470.2 169012.3 130892 667245.1 1298457 430808.8 374282.4 227441.6 127506.2 384490.8 238086.8 65760.34 488168.2 64778.09 506612.7 152720.5 134021.8 2693337 236206.2 202446.9 134161.3 55814.46 158433.9 148370.2 169023.9 142340.4 187013.9 304204.2 137797.2 365002.9 139759.2 270909.6 281540.7 137460.8 244735 222836 220052.1 168061.2 613592.1 666446.9 215197.2 276333.1 81367.73 90137.32 90950.66 246687.7 145943.3 342769 177359.7 245437.8 138994.6 116493.6 112868.4 275252.1 125633.7 165933.7 2609401 358493.3 377392.2 192744 59515.44 153679.1 104767.3 173683.2 128554.9 228306.6 136561.7 184505.7 345963.4 167359.3 80322.47 164991.3 211290.9 141072.7 147820.2 191692 3033392 157213.9 190613.3
C4:0 AC 160826.6 99810.79 218162.6 172609.4 139548.6 333627.1 234225.2 251506.5 203004.5 331018.2 180221.5 233132.9 327682 180875.9 246454.9 89916.01 557783.6 242154 176957.5 242857.7 96898.56 231096.5 605288.5 368006.8 182516.7 372668 234698 275726.5 298040.3 282502.7 317110.6 248367.5 332978.6 242383.9 250853.5 251753.5 98161.98 179177.9 1181210 121179.4 110705.6 169489.6 290040.3 140328.7 203077.9 110518.6 166666.6 151054.1 113616.6 152717.8 162997.2 230976.6 202018.7 106418 88616.42 211410.8 254742.5 181308.6 170737.5 222151.1 273683.6 128474.2 129484.7 180358.9 453017.9 204788.8 579227.6 207461.2 243176.1 144604.3 102113.9 104258.1 142031.7 188958.5 119907.6 263307.7 161134.2 117268.8 179789.5 230231.6 169001.4 189999.6 244672.9 167295.2 169320.7 139991.9 151458.8 268787.8 219904.7 118336.8 213603.9 176309.5 184707.8 195457 77393.68 212691 109812.3 202322.6 187105 139264.2 279860.7 143041.7 281579 136634.2 191315.8 359673.5 131229.5 255280.9 136862.5 123768.3 271291.4 127950.6 172232.6
N-Methylpropionamide 39449.9 37163.25 41563.05 42193.06 39582.26 23688.09 20533.09 30001.74 45192.92 52690.3 41584.23 61493.54 35146.95 44658.13 43851.98 29311.49 51777.91 51506.27 35315.59 51021.62 49578.88 20143.99 59700.88 63239.4 48030.87 50746.05 32250.04 62494.28 56767.13 34161.43 34840.87 36434.22 47918.39 41323.73 50197.87 50933.37 36456.03 57300.92 62923.04 26313.74 53448.39 21158.15 46487.96 45716.92 29039.44 40290.5 52282.32 40562.66 54218.59 40485.42 48369.93 60632.73 54505.01 28682.09 57458.67 51209.46 60246.93 53017.73 25915.75 64496.66 36462.72 38863.57 48821.71 22188.4 44078.66 25217.09 67613.87 23637.11 50254.79 45283.63 36981.85 28068.46 29804.89 56941.36 65646.59 46976.14 30433.13 64647.27 27227.32 81475.07 45054.69 59159.87 40674.03 48435.87 60784.96 46297.14 70711.91 69761.34 32957.24 39701.56 53755.99 43928.89 54644.06 46254.14 50178.46 48600.84 41150.17 44789.72 72875.03 61145.93 38432.93 60160.27 82674.71 51473.58 36950.33 43145.35 52405.17 49924.04 44059.55 56429.78 25867.77 65812.19 40339.24
1H-Indole-3-carboxaldehyde_1 354347.9 322885.9 297682.3 400869.6 183242.5 302695.8 260448.9 310180.6 320123.8 445624.5 332153.2 364899.9 402373.9 329221.4 308196.3 295892.5 271996.3 305541.9 320741.7 338679.2 306510.7 344370 362752.7 405335 311800.6 351745.3 323935.4 348189.5 366516.8 245931.6 309188.2 264470.1 338515.4 295147.6 309127.4 293128.5 244401.5 283862.8 332805.6 285694.3 265014.6 308217.7 430488.3 282924.9 280798.1 318097.3 200621.2 167031.9 260863.9 318923.2 288134.8 330030.9 270998.6 209246.5 315362.1 355684.1 356775.2 262650.9 368682.9 293619.1 239858.2 268000.3 313621.1 280031.4 263847.7 327360.7 342481 366690.4 354036.3 274836.2 434415.7 302452.8 257997.3 313317.5 267750.3 316697.7 205984.4 341942 310542.5 327782.7 336715 248973.7 323615.4 394952.2 317180.5 402882 265527.8 276462.2 337035.3 340588.3 301252.1 343663.7 353986.1 358634.5 133743.9 229551 227766.5 221752.3 337829.4 253472.9 183799.6 322593.5 299184.8 219182.1 334114.1 285338.9 190560.7 299032.8 196529.7 311522.2 286718.1 259489 234082.9
CAR 2:0 249666.5 263925.9 329614.1 225624.1 506218.5 759610 394077 508246.8 361140.9 251080.8 542151.4 646528.6 331008.4 291678.3 369106.1 341201.9 374516.7 301617.4 398782.3 393192.2 270882.6 391443.1 436820.5 317411.2 226638.8 431758.3 243595.6 274621.7 615637.5 319451.6 309972.8 443744.7 272615 391454.4 431964.6 294729.7 323102.4 339713.9 490983.7 382255.5 278755.1 340701.5 436613 377546.5 306986.8 268729 347971.7 461606 462135.8 293505.6 466798.7 434267.1 272367.7 377707.1 264213.2 227721.4 701345 213406.9 279248 213774.6 420885.8 287792.7 523214.5 338586.6 348546.8 375092.2 330596.7 214435 329535.8 268483.3 208341.8 358796.3 379065 311629.5 238712.3 264386.7 464942.1 294199.4 298344.2 304519.2 315073.4 536061.8 375455.6 373900.8 335751.8 165016.8 235644.5 364547.6 328922 206900 390411 395668.9 352136.3 189384 341545.1 493602.5 213654 691302.2 545734.6 234147.1 353097.6 211053 482036 410183.5 166991.6 351315.3 328899.9 301019.8 283067.4 343566 398560.8 268000.7 496015.5
Carnitine 516942.6 441381.8 477290.8 408753.3 423208.5 798186.6 616934.9 916668.3 470177.1 704004.8 549675.2 646133.4 883064.7 566014.9 647831.3 546634.3 686598.7 582484.8 633750.4 724352.3 560840.1 804608.4 786818.2 802549.4 542821.9 552432 507468.2 547211.8 933906 627015.1 789082.5 545980.2 533040.2 543066 757014.7 563297.5 445004.6 649085.6 1161880 408501.6 303821.9 764260.3 684599 480399 446249.1 562187.9 549245.5 473353.2 629744.3 524036.7 544659.9 690883.8 598803.9 544595.9 615813.7 479618.6 832038.7 519527.8 425073.2 495842.8 715520.4 424015.1 610167.4 1007854 562714.4 414027.8 564627.8 538103.3 702570.8 477346.7 480572.2 391504.6 577242.4 657991.1 508733.7 492055.8 640862.3 305858.3 354800.4 626146.2 494312.8 540516.7 622760.4 657021.5 579292.8 360728.7 505679.6 457893 498712.3 455811.8 562881.5 685917.2 755090.5 508698.4 442450.8 1133843 530641.9 951967.9 735594.5 590230 1145218 530235.8 821278.4 956786 531855.8 917549.7 830545.4 1090815 728388.7 721276.1 945505.2 427404.1 901959.7
Pyroglutamic acid_2 208502.8 171123.5 181735.1 179701.3 203101.6 162749.2 191498.2 199635.1 175331 165912.1 157762.1 193756.2 168003 238340.2 240165 176899 163316.7 166227 192710.5 202615.8 243289 249439.8 204488.5 154815.3 210178.5 166611.3 205068.6 192375.6 243595.4 124221 203488.4 197732.1 209258.5 190035.2 151445.4 198855.7 152780.8 178207.9 204667.5 182842.1 163897.9 144678.1 191291.2 161110.6 159028 187342.4 191621.1 204500.1 194871.3 178204.1 187690.7 149028.4 191341.9 164154.4 183254.9 209281.2 204308.5 166779.5 184994.5 169862.7 163784.6 177545.8 176995.2 228147.1 166105.3 144590.9 153902.2 189409 203057.8 157133.1 172358.8 164443.4 204132.8 204823.6 188007.8 168750.2 225056.1 175726.8 162392.8 199931.9 180551.8 168895 184045.2 196954.9 214554.3 196608.8 224431.7 162745.1 180567.2 170557 163657.9 173820.9 182267.5 265432.7 312298.9 286687.3 275125.4 222280.2 250061.3 218816.5 263126.9 224787.6 220893.7 278098.9 303322.8 256720.8 198103.8 254057.5 226565.8 299253 248126.1 285923.7 254822.5
Aspartic acid 79354.56 63243.81 48213.84 65135.44 80794.56 54584.67 49369.13 53085.16 66808.57 69599.43 53113.03 65489.38 60175.66 71145.74 74141.14 69364.47 78796.08 57020.17 56454.94 61907.93 84912.73 79321.43 71476.56 56087.69 90399.5 66493.85 70872.06 58856.68 67943.09 65185.84 62929.42 56725.41 58755.84 46228.55 47567.37 61686.58 63175.31 63641.05 62931 54726.41 54035.08 59439.67 56542.82 53162.92 54176.71 56607.23 58632.59 59010.7 57751.96 67488.62 42272.63 58180.3 41422.04 57934.49 51917.53 48532.59 49678.98 51229.35 7757.282 47309.12 59916.97 48208.15 54957.76 50000.85 48768.45 44756.24 46907.49 69058.97 55043.74 46616.27 53913.59 53192.57 52628.85 49532.94 46769.33 44862.78 49605.59 52360.74 45007.24 54054.3 47012.66 47001.76 48477.52 47330.77 54365.69 44317.51 47956.57 41552.53 44809.8 45008.04 45744.46 41791.07 49382 43764.46 44546.48 51202.26 39372.69 45153.74 68171.18 46879.08 56488.51 45784.11 38575.21 43473.7 35603.78 41386.19 54296.79 52103.52 53586.58 113015.3 40836.06 41041.05 38895.25
Monuron 123536.3 113896.9 120784.7 120082.5 106421.2 109884.4 193494 113699.9 102474 122347.5 89776.68 122059.4 98807.13 135591.6 139918.2 114051.3 135062.4 107486.5 119733.5 116290.9 126323.4 155707.1 129981.9 115655.2 99908.55 115842.4 120345.4 129209.4 116162 91597.59 132459.2 126714.7 110012.6 126869.6 99404.98 121679.3 104957.6 124550.5 117975 120441.2 114985.1 120445.2 94590.4 113099.5 115111.3 127434.2 122715.8 126284.4 115157 126858.7 127148.9 102465.8 139115.9 111518.3 97811.38 121048.2 106068.1 103148.2 1030.573 92832.12 112059.3 133907.4 104133.8 192740.3 130395.6 96902.5 105575.2 122955.2 104472.1 108957.1 113671.1 97588.67 121592.1 146393.7 115081.6 110717.5 210622 114236.1 122830.6 115641.7 107164.2 111498.6 110172.6 125195.2 132471.8 114123.8 181417.7 154069.4 147150.1 105369.5 101422.6 121238.8 187710.9 182695.8 212413.8 220623.9 200245 218139.5 179105.1 154393.8 238529.1 169101.2 173405.6 254337.7 269319.9 195204.5 223361.8 220821.9 210383.2 284757.4 218075.6 230526.7 257906.4
Niacinamide 16789.16 21007.19 28065.23 14103.74 11843.21 379231.2 19375.07 19043.36 15275.85 15791.08 8636.345 20126.48 18090.06 17316.23 16000.47 15357.68 11254.84 20055.86 16782.57 19582.35 14735.62 15821.3 29594.01 17336.53 10629.31 20859.67 18222.84 20151.78 14787.64 91799.68 17128.02 31927.52 17460.63 20107.52 21348.81 13612.51 25975.4 27485.09 26596.33 29907.61 18723.67 30769.87 23302.79 24997.63 20842.42 16493.95 21277.94 11049.07 22215.73 12617.25 13293.46 38319.61 27183.43 20564.85 24982.66 13826.18 12813.8 15697.8 23100.88 14035.34 8265.657 27197.91 21269.21 23169.81 25642 13791.5 31418.68 13263.28 8101.639 26461.48 19964.37 11319.8 42524.27 27742.33 28289.97 14569.85 10493.33 7900.164 8102.483 20717.9 19789.22 30689.06 21477.37 13788.19 17220.4 12318.4 16481.47 28561.72 12374.97 14668.95 42655.5 34156.9 33903.73 27789.26 7239.981 7449.595 10360.65 7468.947 8095.028 15517.87 10139.54 48045.26 53608.95 13686.4 14799.24 11871.45 23178.12 13158.05 9852.508 18188.94 97159.45 39621.37 19437.3
2-Piperidinone 13927.44 23037.37 12473.25 23575.45 5379.17 83641.86 24315.31 24245.88 12595.51 42735.59 44968.71 38361.11 72868.34 13087.8 15035.68 33336.03 8007.66 29933.04 15006.9 35352.07 30033.95 14409.32 15977.2 61056.98 16934.92 15882.14 14128.86 64240.26 16532.15 19943.94 31572.79 14253.41 10298.85 36514.47 60280.7 27517.84 31552.99 344514.1 130898.5 384674.6 297033.3 17335.65 51344.03 206233.2 30846.3 44829.92 17441.03 12685.08 1182401 46050.04 23696.37 15665.88 116976.5 11031.02 30997.69 16529.05 34462.31 16807.28 62180.59 64457.84 10849.05 46026.3 8158.814 298077 21161.89 10709.39 22856.93 20775.58 29729.23 12769.92 59718.77 14643.73 31915.75 25214.01 23860.47 129534.8 20326.81 25518.92 25941.62 2389584 11095.71 14252.72 113135.9 138886.6 16301.03 23536.67 11074.64 18895.25 12645.34 26227 55077.87 111117.1 145655.2 29328.07 6912.055 10915.38 12053.15 103611.4 17664.78 66668.67 9604.922 14340.19 19501.15 9069.324 30939.98 8037.942 13043.67 136552.3 13510.52 8771.01 30177.51 75827.96 18105.13
Buphedrone 92763.53 86912.15 98048.95 74833.14 86716.13 83469.63 93632.94 107079.9 98688.34 105978.3 85142.78 94099.17 92940 85421.94 122739.5 87762.88 107331.6 83418.77 79652.48 99218.09 99114.52 109824.5 143370 92590.95 97136.8 91560.03 88313.7 85580.87 80955.11 94196.85 81772.29 86003.01 103127 137708.9 143604.9 165022.9 118236.6 148570.7 158201 115749.4 108101.2 137420.1 112324.6 91033.49 138717.1 129331 135148.6 109711.8 121727.1 143106.9 88131.05 92978.61 143765.6 139462.8 128741.7 137973.9 111456.9 115414.8 89453.87 98943.66 149231.7 132475.2 165533.7 87099.64 104258 91236.99 101876.2 96299.9 95911 98956.68 97136.92 80080.04 90671.6 99294.47 98650.88 86226.15 88933.47 72496.94 71190.9 108333.1 75922.35 111319.4 100892.8 91298.29 97525.43 87385.58 102523.3 110000.9 94571.37 97218.75 94190.19 91601.4 99251.17 91451.11 112000.9 129865.1 116759.8 127764.3 113132.6 96977.76 112594 96856.81 136361.8 118749.9 97721.34 102332.8 138056.6 123625.4 110314.4 161625.7 108175.5 104492.8 106089.7
Theobromine 1460204 1881110 1153569 917771.7 181659.6 468484.6 343476.2 292347.3 1486279 68746.02 316795.9 516862.8 547784.6 796631.2 146585.6 852441.8 328634.7 358678.6 172365.2 210308.7 1596395 2227294 290533 954563 155351.3 1119440 168031.8 1165666 329553.3 1160441 205309.5 1185086 228913.3 529365.5 397956.4 4222534 2503511 108154.3 444567.1 173516.6 416626.4 729629.8 388891.3 1052096 503285.6 912138.4 563590.2 115309.3 50424.39 191511.2 1149742 410805.1 534975 1003933 1584140 88829.33 1722164 755540.7 507121.5 1682849 382742 186472.1 235727.6 339849.1 648297.9 249810.1 708935.2 1648850 2345222 1633646 1476545 432460.8 441343.6 315969.1 497548.7 444180.4 302755.3 485192.3 78358.42 77014.86 1248399 529029.8 201647.4 142952.7 1566844 313522.5 603543.7 487370.9 320306.9 161181.9 403590.5 1148224 1245741 1237885 1110724 784723.6 627743.7 429154.2 107567.2 1114417 375428.1 649952.9 492846.8 504840.3 79271.41 906343.6 1065559 876697.2 317754.5 357390.4 936008.1 423834.3 586977
Eurycomalactone 13765.91 8822.967 12126.3 11555.41 10409.56 11428.51 14025.62 16751.85 17203.36 13054.54 12902.52 20117.15 14035.3 14103.42 15578.33 17445.65 15846.93 26493.94 15564.06 13723.58 9870.086 17606.99 14326.59 12415.48 13305.46 13917.09 16044.21 18318.3 13735.97 18678.73 68207.3 13377.63 13221.89 17139.1 13414.39 18958.47 20245.18 17617.32 15702.36 11625.64 15251.58 20861.85 15181.13 13716.09 16010.96 16330.37 79748.52 17557.82 10703.53 14589.81 12795.32 10234.5 10401.88 10834.57 10442.82 10118.16 9720.908 9008.572 10444.89 9621.917 11138.19 11762.58 7812.831 10946.66 12572.21 11180.94 11583.25 13289.25 13574.19 38215.03 11519.97 12249.92 10895.3 90506.52 11418.79 9689.2 12273.29 11343.37 10732.8 12194.98 10065.1 9451.749 9535.583 10944.36 12199.3 10935.34 11714.01 11124.9 8716.373 10320.09 8997.564 8658.226 9200.543 10103.79 9448.228 9634.988 8617.246 8867.467 10915.05 9441.057 10753.32 10310.24 10248.25 12620.88 10005.62 10131.45 10434.36 11383.84 9669.984 7372.935 9682.15 12870.22 12429.51
Caffeine 102923.9 1913478 1587561 3788142 322455.3 2970740 476922.2 411601.6 1017102 107127.4 1843996 2238211 790520.9 511274.7 488040 736094.4 2084830 921650.5 160815.3 620824.6 2729659 578062.1 161476.5 748793.4 423428.3 849327.6 44539.18 947923.4 64994.91 4208704 355523.5 1092365 977818.2 904372.9 1436053 856355.7 1696789 329663.2 637714.1 210280 537185.4 813585.9 1692432 699258.4 1286829 723172.2 729749.5 349170.1 145687.9 39803.76 66597.03 3635802 2031210 3125467 1753663 289586.1 112164.6 110047.6 245952 1461721 2744652 983417.5 2954447 500655.6 335957 1379645 1084568 165790 213655.7 1050598 2038250 1669020 1086636 1253136 93476.34 2947027 75779.96 10926112 53658.51 140150 968878.8 3933643 958632.5 420782.3 136668.5 223798.9 3895611 962216.8 391344.5 691811.9 2130129 533964.1 639240.2 623205.2 1849966 547140.8 1539157 811891.2 211394.3 624553.6 3757815 310724.9 2801183 2596658 190599.5 5291483 2736769 259622 821437.5 2486169 6024924 2372616 2626016
4-formyl Indole(1) 52451.3 76041.75 48547.8 111309.8 39909.53 105878.2 42237.58 51821.19 57764.52 88953.54 48822.67 79166.24 77584.94 85497.75 56421.72 38671.67 102299.4 78730.32 67873.09 54468.06 41460.41 54963.99 58028.9 79553.46 61352.5 89476.3 81657 90162.82 63541.79 76852.29 74085.22 119370.4 64664.81 58532.49 52738.32 61642.52 39655.67 52244.65 100798.3 42697.65 36937.87 51796.2 54965.08 45079.13 51131.9 49161.35 38668.03 33699.73 28006.85 43094.75 63061.92 76744.15 59303.61 27815.16 45060.69 51221.33 61798.21 64244.64 49938.93 61731.7 46037.19 47025.34 54738.22 57337.03 42620.57 70417.29 60112.57 69600.52 86109.94 43036.63 55051.67 40072.6 51196.35 50637.97 54392.8 68695.7 49868.48 75474 66574.74 63080.31 61641.17 46957.8 52168.31 62148.23 50310.39 82977.59 71082.56 62735.72 50765.09 66122.36 80756.94 65575.96 68112.33 62459.4 44435.51 60689.24 57010.47 57203.86 60022.27 65330.94 59583.77 59247.07 99824.4 42378.82 72008.62 57769.33 52119.35 64999.45 50153.04 77274.67 96227.7 68601.48 67822.39
Adapalene 26371.77 20743.71 15863.61 18814.97 19404.66 18360.36 16366.64 17607.67 21272.72 25530.08 18780.04 15150.74 17238.43 23741.04 24689.06 18597.94 18005.08 19387.16 20029.74 19806.28 23379.21 28450.15 21744.49 21158.15 25371.73 20013.31 22716.44 25996.75 34462.03 20222.09 23662.23 25936.53 27215.26 20128.38 15450.46 18422.11 16270.42 22145.49 26208.41 16039.36 17071.54 17450.11 20309.05 16866.15 19218.99 26111.9 16340.38 13596.43 24831.36 22517 26151.26 23686.34 23296.36 22577.53 26547.54 28240.66 30633.73 27062.66 30205.05 24551.26 24723.46 17367.97 22265.74 35728.34 23530.48 26076.87 35072.19 40841.4 35500.1 19944.63 33123.97 24002.11 27073.92 25013.33 23447.44 23380.46 20103.65 28549.91 25279.62 28947.56 22986 22207.44 31041.11 25771.26 34579.84 22929.53 23171.23 17812.66 16936.33 23584.98 27548.6 21299.97 16629.63 24964.75 15987.53 23165.85 25826.01 15575.07 24447.58 20546.67 24823.08 26067.71 26612.65 17426.68 20958.13 25099.27 20350.61 22782.94 20278 21771.95 27585.05 20267.69 21399.6
Cyclo(Leu-Pro) 7662.1 20676.14 9548.695 18518.01 5911.999 19957.85 12025.51 12610.33 14260.72 11363.4 16741.31 14357.85 15719.02 9502.814 8955.116 9800.643 10639.19 19959.67 10743.15 11925.43 12545.84 19609.08 8491.563 23579.9 13306.42 7508.975 8724.761 19096.11 13528.76 33343.26 23811.83 11172.86 32323.44 12111.78 13570.04 25008.34 17950.25 9497.151 13961.95 12621.6 15065.04 20102.88 17079.62 10640.74 14715.76 9285.468 21450.02 6993.167 5195.249 15834.37 8206.633 22163.91 31166.76 25290.86 17780.32 13118.55 10796.17 104171.7 6857.703 71136.08 12997.03 11293.73 11788.56 9075.889 10218.38 8717.225 23380.3 11165.5 12023.14 20974.52 23269.31 23209.92 20827.36 27048.1 20270.92 66024.48 3572.174 39775.5 7434.985 4793.133 18824.65 27315.35 19033.91 4740.445 13317.61 11903.77 28572.76 44914.31 8816.6 11609.02 18997.96 13461.63 14440.36 10118.27 2907.252 13879.79 27118.64 10750.03 12176.67 37095.44 13270.44 7780.327 15735.08 25802.95 11928.56 26767.06 33600.58 23423.27 50959.67 25226.02 42259.55 28267.89 9180.388
5-[1-(Phenylmethyl)-1H-indazol-3-yl]-2-furanmethanol 118875.8 107470.8 103399.7 108518.2 107524.5 91289.95 109114.3 94697.96 111441.7 106818.2 86929.09 98076.73 87039.73 114313.3 111285.8 103923.4 113078.1 85920.55 96910.52 101304.3 114336.9 135831.4 115854 91184.39 95836.94 98810.25 102149 112909.6 107019.9 97157.43 114850.7 101858.3 93345.59 89365.2 87395.63 105570.8 98809.38 80236.99 92654.25 90709.34 88284.03 97096.02 88898.58 87858.63 82209.67 90037.81 106990 88853.93 80603.38 94044.16 88361 91843.82 84967.77 81497.37 107390.5 75074.77 92684.95 91048.63 43103.86 87380.46 85398.6 87843.44 91671.1 90808.8 102053.2 94007.69 93054.28 128308.9 105321.6 101250.4 102045 94494.91 103443.2 102754.4 95898.23 88112.48 74168.55 89256.8 101200.4 104414.6 87307.04 86327.76 82477.6 98544.59 106527 93456.4 96850.31 89047.61 88367.46 90429.43 85967.46 82960.32 93436.88 92467.13 51551.18 51838.98 48125.05 54382.23 109779.3 91717.57 60220.76 98627.17 82993.89 97909.72 90641.12 104661.1 49264.73 63156.94 52285.28 84561.81 102974 106345.3 87444.54
S-Adenosylmethionine 13936.14 13728.75 11875.76 12527.93 12155.74 10636.52 13541.69 11077.03 13814.8 11820.33 11274.23 12158.36 11219.21 13018.77 12373.55 12027 12392.56 11277.69 12074.77 12080.33 12355.77 13223.25 13394.38 11444.73 12084.3 11730.03 10260.61 12087.93 12303.45 11920.21 13001.38 12179.29 13257.6 10352.92 9680.089 10536.04 11045.06 11304.01 10301.67 10716.51 9888.223 10622.82 9593.547 8518.383 10780.35 11396.12 12604.85 12291.36 11991.69 11932.81 10635.14 10256.8 13460.24 10830.47 12830.57 10486.47 10237.34 10185.61 10837.25 10184.71 11204.9 10353.6 10871.56 11210.77 13441.36 12648.59 13767.62 17360.95 15041.26 14029.45 14813.89 13232.43 13392.4 15913.73 12927.1 13280.35 10381.96 12668.51 12781.8 14298.58 12510.54 11978.51 12001.72 12062.08 12961.11 10641.65 11546.24 12268.36 10204.25 9541.213 8715.295 9744.285 10785.9 11799.92 8600.881 10310.37 9460.917 8187.31 12065.68 11972.58 10510.89 11384.51 12441.9 15097.37 12106.5 12956.94 9807.48 11203.18 10070.75 7767.053 10868.39 11657.06 11218.96
C10:3 AC(1) 42675.52 72598.96 122382.2 186411.1 137944.8 53488.3 144242.9 159773 158477 54257.02 103122.5 152142.7 184443 232422.8 164661.3 118811.1 37021.38 212544.8 239670 107192.1 134709.3 38570.9 224754.8 278478.8 153142.8 150549 122506 91306.55 21706.99 86551.04 281362.6 213718 244601 95971.49 160058.2 66291.19 214379.9 130222 349903.4 247206 115148.6 191974.9 213074.9 178815.1 127760 123274.8 238605.7 71742.88 78280.95 146434 94826.99 83209.84 244627.5 117670.5 138656.9 138240.9 26771.73 92731.71 71103.19 198777.5 129878.5 212184.3 75028.56 154850.1 152610.1 203668.7 165675.3 39911.61 28550.26 217273 188620.5 180724.5 447859.5 467781.1 306509.5 275305.8 138285 119721.6 118901.5 121109.2 180281.7 147011.9 154109 152960.6 81655.64 129310 109639.1 116792.1 65910.23 219011.5 87343.83 118270.6 163455.2 190040.3 215280.6 20413.98 225325.6 222197.1 32591.28 215330.6 168978.6 197171 242142.7 241537.9 144539 353084.1 106445.5 29689.56 211112.9 142614.5 155325.9 149142.2 181802.7
Thiocarlide 83267.64 80182.69 75558.43 71921.57 76401.47 69331.67 80384.02 64990.75 75225.62 78209.11 67336.9 75207.03 71459.28 76579.62 79454.04 73624.16 79723.29 69061.67 72681.42 70691.48 81276.97 88470.06 83472.05 70550 74493.37 73952.49 69253.84 76482.44 78924.94 69072.24 78297.26 70701.25 74053.94 71193.62 59520.32 68954.5 70877.05 72915.42 66794.39 67159.97 64945.26 68328.1 60538.3 58124.81 66954.96 65785.24 66192.7 64542.47 70214.44 64389.1 62660.41 61939.33 66900.64 67687.65 73643.93 74012.1 69366.67 66263.04 76110.03 62276.79 74606.63 67584.91 65848.03 61853.02 70639.71 63546.65 70705.96 83822.06 71273.47 66972.82 72405.47 67246.96 71609.27 75503.53 69352.14 61873.11 61054.36 68212.94 66387.13 69018.06 65060.26 65150.2 66533.34 67996.43 74331.67 63940.33 70944.74 65346.14 61643.46 59302.54 55981.26 61785.3 59262 65863.7 62396.49 66478.36 64122.02 60523.97 69045.52 62920.35 74139.36 65978.6 69292.01 73312.97 70956.05 73272.45 71625.84 69713.56 64331.74 54285.38 70587.48 77759.22 69901.52
C10:0,OH AC (Hydroxydecanoyl carnitine) 46863.52 54243.61 32617.5 40307.09 165260.1 109438.6 73883.32 79748.33 54513.06 33649.31 124077 43183.27 64568.41 46508.83 51875.22 42913.92 42255.61 70741.37 63410 74840.56 86633.04 56637.08 46986.24 64038.63 29767.05 92170.95 46828.48 46991.85 96180.31 59096.86 74378.94 47844.6 55332.97 77047.67 50436.55 39988.77 90011.48 109888.4 67433.83 102064.6 94902.39 48517.26 79914.46 106816 51970.24 59495.1 56999.93 101694.9 155250.8 37010.7 143265 78335.16 89867.17 75409.81 48750.25 64662.18 68828.85 25809.57 212537.9 48483.51 57118.94 67784.84 102526.7 54324.73 25413.83 46324.73 86126.57 43523.49 64725.03 100000.6 34217.61 76154.58 74409.87 60504.81 35579.85 80117.75 97265.35 81482.16 83345.2 85274.08 40505.98 118364.8 62031.76 160528.8 62846.26 52713.81 47434.25 33725.42 49832.22 55307.6 126923.5 176048.4 140090.1 132503 198829.3 74937.9 65984.84 201561.3 83365.01 55473.35 21570.84 85222.24 78003.4 123749.1 82177.35 44125.59 44677.08 23541.9 77304.67 65967.53 157699.1 79332.27 90010.87
Metribuzin-diketo 14418.96 16042.62 12645.06 11938.1 13800.39 9949.293 10371.78 7262.466 11024.8 8279.667 10124.56 16706.66 11541.53 12431.09 12292.19 14399.9 13493.05 9573.997 11950.91 10612.76 14950.18 13399.32 14042.32 9497.653 11934.26 12116.51 10772.38 13384.23 8880.828 9013.395 13393.28 10706.65 10694.65 10087.19 8881.94 13904.14 14876.77 11289.63 13186.44 9137.668 11830.63 11233.28 8598.133 10422.4 9547.024 10629.71 13372.7 12035.62 9560.901 10572.31 9873.482 9942.781 8800.769 9476.696 10017.01 8665.837 8043.932 10445.9 14722.55 12518.1 10273.79 10275 8834.141 16170.85 17044.47 11275.54 13559.5 29173.32 15174.43 19550.12 16433.47 18619.42 16209.92 16120.42 12696.8 12722.62 25176.39 20887.6 16355.11 15816.21 15620.57 14954.31 12736.42 12434.1 19291.16 10232.28 15613.41 18316 14369.16 9798.599 7023.896 10675.63 14625.27 10646.79 24909.8 20635.2 14783.59 22743.96 11125.4 11116.98 21388.74 15284.37 10120.67 14679.55 12830.85 13735.79 26657.87 24455.13 20663.86 9923.07 14032.69 23695.65 12945.56
Haloxyfop 19286.7 17663.31 16014.44 15767.02 15879.4 12917.13 19049.24 15396.64 17669.67 16842.5 13453.96 17339.67 14020.61 16125.76 18092.93 14477.64 16391.04 13554.82 16191.64 14065.97 17476.12 19142.56 17592.76 12355.91 13023.76 15593.29 15458.58 18206.28 16361.84 12643.38 14717.43 15033.91 13577.89 23855.7 17160.6 21225.78 20190.15 23840.42 20716.54 18496.16 19208.34 19023.52 17417.18 16519.92 20266.28 21826.84 19645.15 20836.48 21335.6 20792.37 18261.45 16235.08 20128.42 21095.4 19289.94 22278.48 19796.69 19120.32 22427.38 15411.56 23173.06 17584.23 19423.32 19263.73 15583.92 13944.97 14445.31 18938.98 17248.9 15785.31 16562.12 16035.78 16818.04 16710.84 15182.85 16026.73 16549.29 15670.84 16757.46 18905.65 17024.84 16196.44 15780.53 17940.24 20169.57 19624.7 19568.09 16463.1 15114.48 16757.44 13515.36 14569.06 18748.36 19461.65 23171.57 25281.62 21408 20324.95 21533.53 18025.79 23072.4 20491.52 21721.53 23997.37 24326.82 22050.23 25122.55 22331.8 21222.42 19906.62 20062.26 20730.01 21516.73
Fluconazole 92453.72 77227.32 109111.4 115642.3 86732.5 110680.4 110697.3 142906.9 129060 118272.2 60583.98 210487.6 207576.3 163588.5 99050.79 106348 87975.61 144435 124193.3 72020.45 132922.5 138332.6 90723.66 274574.7 82223.23 281418.3 107334.3 166400.1 68848.11 59780.57 304570.4 111493.7 92242.16 144714.7 139954.2 173681.1 207257.5 116264.5 232616.2 162748.7 92976.7 144356.2 235149.6 140770.9 113091.5 164661.1 200727.3 75609.93 70811.3 101195.9 253457.4 116064.3 144965.4 74658.14 147105.9 122086.5 149174.8 66073.71 139143.6 205497.2 86729.04 120606.2 128535.7 97759.77 94709.94 123944.8 118847.3 110383.9 93290.6 171464.9 112860.8 93130.92 280582.6 188127.3 119850.4 135073.9 102357.2 152299.6 132876.2 123247.6 281914.7 73848.9 74832.88 111806.2 116491.4 158525.6 62444.94 95744.02 143680.7 78371.26 81492.64 102859.3 120519.3 153062.6 110740.3 107140.2 201583.1 139557.1 60293.61 101605.1 103833.5 110234.2 101122 85839.38 107524.5 98924.14 92412.76 122662.9 143626.4 81331.09 130307.7 167382.4 127138
Etodolac 13341.02 2611.032 6007.545 8625.33 3975.996 12687.95 8071.47 18871.39 16791.08 10721.94 10994.91 5493.642 16880.56 6325.594 5244.26 4974.518 9216.773 22795.41 16072.45 7334.812 6013.035 15827.26 9832.466 21385.39 1808.787 9521.755 1292.483 14707.93 23753.34 35600.26 48714.75 6050.502 8093.775 3132.091 7931.999 2787.066 13940.13 50475.85 22915.32 2477.025 1039.776 2952.129 11087.1 7274.236 10834.92 10125.26 33232.6 5692.044 28469.25 10948.9 10503.12 13199.15 23217.23 17710.12 17262.46 90.75915 13429.77 33149.25 5997.884 10643.05 6677.787 2241.638 31148.2 262713.8 11153.95 32933.34 95228.51 9597.139 57575.54 71730.64 29218.15 12971.08 161222.7 144283.5 18317.01 44603.36 11002.67 5543.577 705.0021 175152.7 24582.71 94236.99 141295.4 165442.3 6613.866 28103.14 21241.26 41916.14 18086.54 74269.2 64516.01 2542.684 743.6818 368.943 37761.38 51175.62 10047.03 17593.37 545.5132 757.3545 10022.63 1448.957 213.315 754.5943 704.1195 804.2912 34546.86 81887.94 41325.54 344.8676 1253.909 923.4891 682.5103
His-His 29075.27 29191.27 27547.41 25410.03 27619.73 23508.35 26092.41 25129.04 27596.54 25247.2 23346.67 31470.16 22319.29 27969.94 26560.18 25251.63 27559.94 24451.81 24136.02 24965.06 25220.22 30273.56 30503.53 24646.23 28221.4 27327.23 26388.58 27693.11 27898.91 21576.68 24801.7 27328.06 26656.2 22148.69 21327.22 24918.7 25670.16 24610.62 22400.92 23007.92 22638.18 25531.16 19894.42 20319.76 22674.27 26346.58 26882.46 24470.48 25379.18 23665.87 21444.88 21220.31 23388.01 22082.78 24074.83 23712.29 23838.3 20675.11 22531.7 21922.66 28751.24 24632.15 22996 24733.02 32262.76 25159.37 25652.58 28402.69 26979.95 24089.72 25941.79 26010.53 25931.78 25306.24 28006.21 23768.94 26279.23 24670.21 22441.61 25782.62 25904.99 22787.65 22811.07 22713.42 26387.2 23402.82 25075.5 23719.59 23758.51 22556.15 22240.69 22691.88 25241.6 23455.47 25112.21 25807.09 24089.38 25191.05 31268.65 28487.33 25741.06 25097.55 24987.9 34613.64 24604.65 26494.51 26952.28 27920 26147.61 31972.79 21794.26 25724.65 23743.4
Benzophenone 80467.24 75060.3 78991.59 74420.44 76051.43 59574.42 61996.72 58532.82 61182.43 64683.32 49574.33 61812.23 55891.9 61632.41 64008.9 63836.16 70065.03 54491.91 52015.17 57055.69 57509.39 71259.71 62281.09 51691.27 59036.49 58191.23 58099.46 56410.91 57355.18 52476.74 60794.82 54698.75 55328.76 139752.6 125472 152501.1 159372.4 157081.6 140175.4 139551.6 146730.1 157688.9 123988.3 143012.5 142218.4 151183.5 153506.4 148462.5 144741.3 148201.4 138081.4 141508.6 132530.8 141428.3 151769.4 152141.3 142791 137468.3 153646.3 133774.7 170269.9 143623.3 131452.2 320464 151134.6 136201.9 132423.9 146490.5 125389.7 117354.2 125787.9 123083.6 130089.3 129616.7 126107.1 112042.3 48487.2 124395.5 122413.1 148678.5 118066.8 119398.3 112385.8 121481.7 138017.9 132291.6 120536 117780.7 112675.6 105945.6 101130.8 107053.1 41800.7 36305.05 36412.39 39731.03 34521.67 33543.65 52908.15 39564.43 42950.07 39890.65 44332.07 44385.35 41713.32 41679.46 43428.85 40323.38 36203.88 71484.1 37735.68 45100.14 40250.64
1H-Pyrazole-3-carboxamide, 5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-[(1S,2S,4R)-1,3,3-trimethylbicyclo[2.2.1]hept-2-yl]- 71328.68 69891.72 84103.22 63176.58 65950.23 55385.51 50912.86 54726.89 77584.03 84936.93 65726.04 73302.4 78706.67 99533.58 92024.84 78025.41 74798.94 63613.19 84291.56 69904.27 86817.47 96563.15 96799.44 73300.73 78316.32 65314.5 57028.34 68649.86 65753.38 63819.98 86823.17 82797.02 80046.84 45817.22 59120.14 62072.06 81420.23 68161.52 64791.46 59337.29 60618.37 69919.2 60460.83 41421.95 51783.01 75333.45 69129.52 62307.63 66848.88 77367.36 49659.82 39694.39 40114.58 63339.74 60456 58970.12 67709.55 59427.68 52152.88 35549.23 55793.17 52316.58 57653.49 62740.37 58518.75 46985.49 59804.43 69771.23 59638.98 40347.3 54127.93 65773.53 67327.95 74451.85 58501.64 53540.28 79709.03 63838.19 53815.09 55928.7 57829.03 63943.42 65719.79 68602.44 72305.57 52211.31 55690.69 60605.02 61786.21 52210.86 51043.63 48255.13 61609.45 54752.19 89420.84 80819.52 67058.46 77915.35 96755.94 60753.25 75040.55 51730.68 55247.54 43849.18 55373.71 53778.78 99765.3 73723.25 70225.08 104626 55435.45 39862.18 55778.37
21-Hydroxy-5beta-pregnane-3,11,20-trione_1 12126.49 14370.65 21425.96 21062.12 10822.56 26124.92 13282.42 13948.93 19528.67 21079.42 15561.83 22370.15 15859.53 20526.13 13265.44 12894.67 48346.54 32369.54 26229.25 22768.42 18178.57 12574.56 20398.34 14206.77 18091.69 16443.44 23697.39 20248.5 33703.85 23501.14 20005.81 15244.57 26247.88 19602.43 20390.76 22879.05 12179.29 12886.89 26899.07 36664.46 31952.25 20752.31 13806.49 41074.84 26389.89 14197.81 25069.16 11939.22 7854.345 11879.32 23047.89 22730.85 48607.09 7288.421 15429.26 20370.63 25298.77 14380.73 21398.24 45946.64 17526.98 42311.28 30682.57 8279.082 10543.12 39982.82 11546.49 9920.71 26517.18 15580.54 92.3002 7270.369 25147.93 24039.37 20541.73 45452.03 25435.53 22129.04 17961.95 10872.27 29953.45 19471.15 12766.41 10029.74 16078.45 27277 24350.72 27630.62 20397.71 12864.77 24062.03 31375.23 26023.1 29226.7 11485.52 23776.19 33949.72 22497.67 16214.57 19586.37 13852.94 14278.3 24861.49 12614.79 22823.42 8457.607 30204 6561.995 21115.02 36900.29 23054.57 31984.69 22461.23
Fexofenadine 46529.99 42671.65 38568.77 36615.47 37940.19 32223.07 42762.93 33767.14 40509.58 33970.75 35516.99 36429.12 31785.44 41956.04 37598.97 36774.48 35597.29 33610.41 34632.58 37808.93 41456.04 44436.55 43242.85 33554.78 36385.42 36065.66 33338.79 37228.82 39701.11 34231.69 38392.16 39867.09 37123.49 34018.91 29957.71 33186.08 35382.51 37226.08 36393.19 33226.41 36443.47 34566.8 30407.85 31070.63 33957.04 37400.85 32340.32 30475.74 34209.27 34120.36 30807.32 31433.9 33640.32 35323.64 38814.89 42212.55 38964.47 35322.79 42007.81 32721.07 36114.54 32341.86 36379.75 28823.88 34920.83 30382.01 34620.11 40577.72 34449.66 31251.13 33807.26 34596.95 39622.91 35089.79 34362.28 34307.63 33654.67 35654.97 34521.19 38098.55 36989.16 35159.25 36715.52 37114.72 39789.62 33878.08 34295.74 34487.15 30781.27 29636.26 27826.71 30264.32 34691.89 36049.81 29034.58 30023.34 32026.17 29147.87 39696.37 35592.87 36862.23 39111.16 42183.43 41300.66 41347.69 44667.78 30568.75 32600.57 29682.97 27050.21 39251.98 39292.91 39322.85
MMV676588 75099.06 67936.88 72003.69 71978.17 78394.12 63921.49 74300.08 67218.44 72470.49 73397.53 58626.13 79092.06 69657.44 76961.63 81253.77 80840.29 85741.89 69342.51 68141.91 69534.25 76894.3 90658.23 85638.57 74752.93 76101.28 77566.74 75108.8 75630.64 75383.53 68184.02 79519.24 76324.26 78605.91 61999.78 54513.34 72850.06 72567.68 72636.18 67886.48 66651.39 67651.35 72670.25 58088.69 61702.56 62661.1 69338.65 71922.82 69020.9 74832.03 67124.72 60836.39 62804.94 63803.15 68819.16 68238.06 72558.56 65359.59 61874.88 71604.06 63541.79 75431.67 68471.4 62001.85 76055.53 68502.9 63354.09 69409.62 77169.84 66694.92 61823.15 70526.77 66790.31 66792.88 69867.98 66672.23 64039.11 57471.44 70445.37 64178.08 72114.63 64072.45 65082 63652.28 66932.27 80708.11 66851.98 70510.79 63203.46 63522.1 61241.64 58454.15 62457.07 67214.93 64029.36 62717.67 63993.23 56830.1 58859.08 83865.84 65227.63 67667.91 66088.93 63488.37 67529.8 64641.27 64750.99 65327.8 67672.21 59482.84 115340.3 61075.2 68345.85 63358.11
Metoprolol 43106.81 61247.4 51217.34 33522.34 25001.74 18584.79 20800.69 19968.03 30509.23 25175.77 32566.97 25756.11 18927.51 17045.27 21229.87 29440.4 24727.78 25750.38 20391.98 23425.51 28928.23 17888.54 17380.49 16958.91 19683.77 27609.44 30302.31 22081.96 18720.91 17779.37 18195.43 16525.13 25860.69 26061.49 20209.51 20670.84 28973.59 20685.32 26152.95 24006.38 15625.74 21935.78 23686.21 29037.04 24375.04 20988.34 18583.81 25908.17 25738.5 15922.14 21573.79 29214.05 20070.67 24733.13 26142.41 26353.1 16842.03 19413.54 41405.57 37728.21 42218.19 22249.18 29617.78 85790.97 65649.7 73004.82 57378.37 48039.01 35261.51 57388.77 85826.29 34474.04 48143.35 44375.3 36051.94 32615.13 32493.02 38813.17 39735.14 44326.17 32910.99 30762.05 38792.21 41964.09 49751.12 36475.36 40536.7 76485.46 34406.56 26125.65 28728.32 45882.47 33897.03 32973.44 67168.11 29884.63 32973.45 52456.35 31653.81 34372.24 65905.13 43407.49 69033.85 49643.24 41672.67 40152.84 34916.37 29428.08 41350.63 58897.16 33882.45 37584.71 41563.17
Tricyclo[3.3.1.1(3,7)]decane-1-carboxamide, N-[2-(benzoylamino)-6-benzothiazolyl]- 52042.15 44319.96 48870.75 45787.13 50086.28 37384.51 47829.42 32243.59 50091.34 38322.65 41653.38 44674.69 33747.05 34536.04 38146.75 37874.19 46486.68 31464.4 35311.33 31719.68 42509.2 41626.2 42489.33 27772.95 37025.61 35513.39 36821.19 35933.24 35016.16 35969.3 37108.76 33421.07 36959.42 39531.37 34031.12 37658.14 36250.17 40639.11 34263.87 35753.93 31463.51 37993.36 27934.78 30802.54 39797.02 36146.02 35026.29 37389.11 39360.09 40639.94 35932.87 37159.31 46559.53 45990.26 52014.19 49182.22 46718.91 44199.38 48842.07 37860.56 48101.18 53794.42 55064.23 32569.77 40100.89 32008.61 34583.94 40246.36 35711.51 28848.51 32571.05 30544.64 28493.15 33169.72 31330.99 31412.28 23238.45 32088.72 31492.58 30825.57 28394.45 28203.37 28950.88 31157.89 39017.32 29415.42 35746.26 31770.39 24836.34 24746.77 23439.22 27129.96 30460.39 32603.17 16504.72 18033.68 17439.97 18227.25 31032.95 33264.26 25770.57 34968.28 40973.17 46596.57 40978.82 39858.25 18757.5 24682.24 15732.72 25884.85 37841.13 36210.86 33998.6
Morphine 91285.69 10863.46 46448.58 195091.4 32403.47 215555.8 63859.71 69908.38 134923.5 47347.63 36961.8 96309.33 113009.3 40372.27 91778.82 18850.12 52481.23 83314.57 117947.6 19684.77 48738.95 99373.64 41914.62 144466.3 31994.05 212020.1 25158.59 88162.35 297614.2 558351.3 314443.8 44231.56 234196.4 53917.07 50725.79 16045.73 41605.71 187280.6 145294.8 22097.35 17451.49 23073.26 58907.07 80685.25 55847.52 62521.07 199474.2 77574.47 110671.7 59857.33 35278.62 102414.4 65521.91 43507.6 49568.7 22850.81 103331.9 322071.8 74256.81 35407.78 89370.07 29620.95 244247.3 502824.6 17215.34 59432.41 114017.5 22811.33 150779.4 131263.9 47404.71 23339.01 324348.8 210068.5 36961.67 30336.09 33867.76 59605.22 24300.65 137521.2 40949.95 53123.94 106970.3 118358.3 10979.71 78718.18 30610.26 61911.97 36945.45 161394.7 232443 5977.388 18871.74 149850.2 147883.4 307222.8 43796.1 31073.67 81093.71 68079.51 112111.4 9369.243 66962.46 157284.5 23029.05 40570.63 42810.77 245533.1 50280.04 73233.49 681754.2 133411.9 286116.3
1H-Indole-3-carboxamide, 1-(5-chloropentyl)-N-1-naphthalenyl- 22790.12 17947.15 15840.31 17999.98 17814.22 18693.45 9837.563 10680.69 19401.68 13777 17284.33 17666.83 16529.8 13883.89 16501.29 16946.12 17552.74 16014.45 19487.02 15008.81 17865.9 22255.48 18593.18 14037.43 15568.77 17279.13 15174.51 20384.39 17729.63 19268.2 20360.5 17511.24 18301.9 11540.17 12403.22 12697.99 13135.24 13502.41 11020.25 7124.084 12103.13 12740.08 10457.95 8447.667 11669.47 11951.28 13487.88 12470.15 13773.39 12132.39 10983.25 10062.77 11690.86 10251.45 14514.09 10465.02 8515.403 11557.8 12834.92 11494.21 10450.13 8975.915 14382.48 14275.56 12547.82 12259.52 10722.21 18260.84 13824.66 12166.99 13366.72 14070.03 10887.39 13309.23 12061.33 8907.912 22954.02 12629.63 10841.17 11061.52 12189.24 10205.99 11699.08 10382.26 12615.1 10463.93 11339.97 11690.77 9617.13 12161.24 10526.55 9854.774 26798.58 33304.32 19904.11 22187.49 24333.52 26715.74 26873.05 27810.86 32952.68 28794.27 27134.37 20586.17 19683.27 30136.8 26539.54 33367.81 25054.03 15733.81 23962.15 18972.09 25595.24
Dinor-12-oxophytodienoic acid_2 56089 58833.82 61223.79 58751.86 65635.62 47540.1 51272.31 54487.27 65304.94 62980 62781.44 58462.76 57274.01 57521 53862.66 52193.39 69148.64 51241.91 46742.03 49035.13 49980.23 54696.78 54000.17 48023.46 47793.54 52592.92 49362.01 52434.89 46103.48 46597.77 51037.83 46979.98 53264.56 56827.52 55678.35 57519.27 60682.12 57688.49 55130.68 55975.51 52456.7 57892.03 54832.56 57861.47 54987.09 58103.71 63614.33 60250.52 57921.18 58964.94 56415.69 53626.15 54711.19 58203.75 61375.09 55337.44 54554.53 53130.77 57240.86 52476.98 60794.12 56380.64 53542.62 54645.81 55828.7 52285.88 56304.93 57420.66 51126.89 60825.59 56593.64 53136.61 59659.05 64267.62 57765.23 50018.1 46167.89 56794.86 53401.7 57212.36 54944.22 53133.82 51689.53 53782.4 59663.26 53242.66 56741.97 57100.38 57758.05 49914.92 47494.56 50281.02 38722.82 41157.99 40847.39 41789.18 37451.28 38048.01 46161.84 43986.74 43461.26 41779.32 42199.52 47512.62 44513.55 43212.63 43158.69 46235.87 42272.93 52911.31 35218.79 41641.43 37963.83
C14:1 AC 35693.12 46060.98 34051.9 26292.97 125812.8 83436.46 48352.25 38602.99 46094.6 15491.23 74961.34 29901.92 50018.52 27069.4 32708.6 45824.73 42862.86 44695.12 52246.39 42189.68 50120.35 29273.86 36075.27 49407.8 20510.83 59760.46 26836.5 41056.33 101718.4 43337.84 46020.5 24444.63 35863.08 48323.13 43219.37 23925.74 65943.9 65717.55 54339.93 60685.67 63304.24 34987.92 47072.11 62426.2 41929.19 47722.94 26420.96 78506.37 87409.94 23109.7 67682.65 70263.02 65980.64 74087.11 37487.1 40932.24 77361.52 20852.99 124519.6 35577.74 46512.39 43827.38 54254.76 32369.57 17711 40506.45 48580.42 20753.52 50443.18 61406.67 21840.64 50576.83 40542.31 42732.18 25362.26 56437.95 75257.34 39400.1 52461.61 51029.52 27096.38 86159.19 35159.24 78788.71 35570.65 26574.24 51176.58 26576.73 27476.43 33294.15 68573.95 104333.5 94432.68 63964.93 165273.5 75552.56 52117.06 161743.2 78588.59 34727.78 17672.73 38917.33 50318.53 73297.66 31232.6 32530.94 43547.39 14166.17 70226.19 29726.6 89422.27 34294.51 56956.02
1-Lauroyl-2-hydroxy-sn-glycero-3-phosphocholine 18682.27 32235.49 19510.15 19709.26 10132.14 25318.96 12763.01 13564.29 28561.5 12364.29 11222.54 19522.98 9221.629 18826.88 15525.51 43509.13 26334.34 15223.74 17993.82 23354.74 37947.05 61815.12 14735.98 22142.83 11370.9 24290.97 49483.08 58165.49 4438.144 47607.42 7199.385 17668.65 19202.75 25190.27 25360.46 22463.67 33055.72 17386.86 27837.51 7772.834 6515.733 25492.62 15780.83 12406.19 16242.96 53756 28801.16 16779.84 11834.57 105456.3 9373.39 21517.42 18166.03 16572.41 67996.24 10123.67 4713.319 25598.95 13714.09 18664.65 15628.95 10437.87 29298.42 17334.92 20794.9 8227.15 14856.08 139045.5 7856.232 12113.24 87864.09 35887.52 11191.27 16537.69 20414.25 10826.9 7139.32 15867.39 13915.99 16322.66 99683.82 9534.52 11315.82 14850.29 30130.9 86521.99 18937.46 30758.74 15026.19 19933.2 24618.24 36516.89 28158.26 11910.83 11195.53 26920.84 39595.89 11102.51 3040.613 21126.8 37095.44 17621.74 15306.49 10311.1 17557.17 13064.6 22104.55 49581.97 13230.75 26799.14 24453.4 17873.11 13987.91
Digitoxigenin 9274.856 7952.066 20348.91 23544.47 12412.43 19772.94 17751.02 25260.53 18625.01 7556.994 21669.07 19667.33 35908.68 7944.361 27776.36 17141.33 10505.94 21279.37 26047.16 16454.41 21101.33 5177.445 7319.772 29592.97 25671.57 16659.51 27731.08 18229.34 6817.438 16424.37 3631.015 5786.177 27318.7 22262.61 40534.94 18044.93 20835.11 8677.37 14147.59 17679.05 16662.02 42817.24 57026.63 14933.09 30301.82 26391.73 6702.32 44416.92 6749.34 21714.17 32751.42 23547.96 35978.24 14324.96 22791.4 37062.11 14747.62 27616.93 28617.93 37412.57 15349.02 18537.16 32360.97 6648.442 10306.5 34342.54 10277.83 7994.266 11901.51 7178.79 2633.827 14616.93 8415.609 10040.78 11311.65 34779.45 28053.48 24035.08 36385.49 9464.224 29229.92 21208.96 19780.71 8666.084 10205.23 27883.79 11131.86 30830.26 24754.38 22109.64 26751.15 45057.68 27833.23 16481.7 8463.281 10521.25 17356.55 29828.75 13206.75 8704.967 12058.23 19568.64 11573.49 30209.68 27551 12792.22 15258.74 8250.783 25552.77 24049.19 19312.56 16453.81 10575.8
N-(2-Hydroxyethyl)-8(9)-epoxy-5Z,11Z,14Z-eicosatrienamide_2 21952.26 13731.31 18601.48 17210.02 12667.67 10926.07 19342.95 12624.12 12566.47 10916.09 11099.63 17073.74 13915.54 9561.842 12335.42 16001.57 16219.57 15777.24 16292.6 12148.66 14015.01 20479.93 17462.38 10138.53 14135.57 14699.71 14285.7 24890.66 17738.2 15534.55 16467.06 17892.4 16670.29 16875.24 13340.24 13122.48 12665.02 15445.33 12981.63 11023.8 10772.02 12680.28 11069.39 10314.05 14322.4 11318.65 11919.39 14143.86 11497.92 10016 8863.757 11005.82 12021.91 9212.003 13157.59 9582.46 8394.373 10268.24 16248.94 10807.92 11690.08 13219.78 12902.78 13078.7 16787.74 14718.9 13043.37 16812.01 12987.97 15728.5 17168.69 11460.69 11885.8 13407.33 17800.34 14728.9 11732.37 9719.917 12745.37 13304.89 15031.46 12121.13 13184.08 12350.09 15310.84 11678.46 17526.77 16234.43 13693.82 14424.42 14333.97 13081.43 15550.46 15410.52 15364.27 16676.5 16329.57 17113.47 13537.9 13767.72 19246.14 14536.49 14021.37 17096.95 17637.83 14945.88 15293.87 20139.55 16184.58 7823.041 11234.44 15310.73 10568.55
Drostanolone 14309.08 12075.24 12835.82 12155.3 8627.159 8592.152 14519.31 10208.31 8955.628 7810.151 8285.386 15045 12607.92 7627.422 8719.685 11692.98 12850.66 13346.9 10359.97 8208.942 10942.78 15129.67 11846.52 7731.613 9772.332 10260.69 10280.21 17453.44 12472.64 10880.17 12871.42 13469.51 11926.01 16438.07 15143.69 14054.56 13715.58 14307.19 12845.38 11037.36 12380.45 11858.91 11224.93 10597.85 16091.37 10865.31 11611.6 14385.65 12624.46 9797.436 10059.36 13184.61 15973.96 9454.015 12852.35 11311.38 7056.527 9287.902 12311.14 12818.05 11611.15 12448.88 12413.72 12605.76 16226.09 13420.29 11623.92 13375.91 11949.74 15581.61 14111.87 9561.326 9110.723 11146.33 15094.29 12976.6 10116.93 8914.341 12269.46 14468.41 13814.92 10166.35 12601.88 10133.58 15148.44 12616.96 17437.49 14974.02 12467.62 13158.83 13991.11 10969.7 17212.15 17072.32 18514.13 20749.27 23197.99 22902.43 15752.84 14045.93 19935.77 16405.1 15384.11 19643.62 17798.36 15134.98 16413.76 23713.45 18165.79 7888.871 12052.84 21850.65 11348.58
9-Oxo-11-(3-pentyl-2-oxiranyl)-10E-undecenoic acid 11976.41 11427.98 11625.58 9518.85 12379.25 12705.31 17649.21 28718.11 14418.61 16419.63 17628.64 12700.64 21479 16183.04 16526.52 13581.11 8076.572 12446.73 12439.36 13530.58 9750.035 8901.463 14527.97 18971.73 16157.25 10964.25 17523.22 13386 7774.659 11179.1 7435.641 9023.742 14526.8 18537.06 28210.67 17536.52 14616.93 17887.28 17022.58 50856.82 32499.05 19651.3 33357.77 37742.16 16704.76 22015.47 17479.35 20701.68 20722.51 25529.23 19587.36 16846.27 21812.23 23846.64 17037.14 22637.72 15345.18 22310.47 16774.53 22376.36 17495.85 42809.24 31861.23 16009.91 17366.39 16646.7 17183.64 15796.17 13880.09 19393.83 17808.82 23756.01 14489.13 14671.83 21609.95 19237.89 8909.541 12988.77 20514.15 16761.75 18396.99 24094.57 16968.71 17277.55 13891.82 24704.55 15714 16212.9 24483.33 22417.35 15799 22971.29 10932.05 7920.762 6416.732 5611.497 13471.37 9832.038 7993.098 12027.89 7991.33 11099.51 10036.35 11342.22 13454.68 8545.204 13270.87 8111.255 8600.151 12315.02 7215.111 10206.14 9808.699
Choline phosphate_1 66149.04 55292.41 50881.34 54173.84 56386.04 49075.63 48870.28 43145.3 51252.78 49246.91 45777.13 55081.52 51621.85 54855.43 61216.65 53033.48 56040.95 47001.28 51449.22 45877.75 55713 66542.59 61419.32 51274.75 59025.38 53513.23 48625.8 51169.71 58429.16 44865.77 55294.38 52456.03 56096.7 45479.87 45096.39 48629.37 50449.06 48501.08 49176.55 43629.99 50212.42 47618.2 47967.7 42944.18 42937.72 50418.58 52163.98 45673.48 48081.31 49893.89 48319.97 43601.1 46771.09 41551.44 46919.03 47153.42 48444.31 44110.55 48942.01 42719.34 43019.89 47426.25 42804.72 42312.02 46882.22 45340.97 47763 62051.81 52041.78 42367.71 45001.47 45935.07 48742.58 50087.66 49054.14 44167.87 46017.77 53842.29 44891.99 48165.85 43548.78 43331.86 46271.14 46050.07 51796.46 44110.91 42943.25 43849.48 37921.36 39198.14 36730.16 37295.26 44899.72 46922.64 47618.59 56170.18 51662.54 51267.68 50299.11 46333.59 61489.2 48672.32 47066.78 49538.8 47768.95 50913.46 56347.89 59253.72 53394.88 43233.28 46113.3 51194.53 45258.58
1H-Indole-3-carboxaldehyde_2 73674.8 140937.9 68243 61743.39 39936.31 58391.53 16355.67 13921.05 59562.38 55791.3 34846.59 29650.49 30147.06 25231.32 24860.79 92252.73 36897.03 96396.64 44341.1 56605.68 75581.64 48211.82 33092.41 42716.69 28884.07 28860.21 24933.66 42916.37 25953.37 53586.04 45563.03 33355.68 27993.95 49012.62 19274.14 24361.3 36497.22 51423.96 37968.6 17453.07 14442.38 26704.66 59691.24 25398.12 36606.39 46145.67 43405.3 30998.37 87987.53 66667.02 36958.26 174561.9 150465.6 59686.95 48355.4 41567.1 20467.88 105855.6 79235.33 178700.1 71320.56 27294.13 47701.95 111107.2 85942.97 92703.75 85460.87 97809.57 42600.71 96767.74 178985.4 82753.78 109914.7 119382.9 64191.71 161425.4 27179.35 63981.17 61347.65 149196 107146.8 107476.8 95123.63 124319.9 120198.1 81054.08 181205.8 90273.62 53820.97 85895.29 137458.3 110358 81147.1 91614.37 120446.1 37918.32 73075.35 89601.06 32805.32 99379.35 139097.5 94937.05 180938.1 77207.92 71335.41 142727.6 105023.8 70259.75 134648.7 197206 153502.7 75246.3 124178
Tyr-Leu 158328.7 115509.4 126188.7 148178.1 117891.3 122131.9 114304.9 117355.7 147734.5 132605.8 118617.8 154722.5 126438.2 127425 132439.4 181435.3 159312.1 175183.1 138881.7 141594.1 141016 168077.8 157126.8 132224.9 132914.8 144573.2 143794.9 151308.1 135560.6 185611.6 179943.4 128319.8 134256.5 85656.32 83372.15 118533.3 145027.8 114389.6 105388.7 86763.9 102173.9 112686.4 76308.43 87655.35 88222.1 112722.4 112092 112492.6 90910.74 85866.18 77713.01 77053.37 72209.4 92885.47 95598.13 91226.19 81733.62 80018.73 86662.6 74718.67 92476.87 83722.09 74490.2 93170.7 88624.99 85244.45 85893.37 104592.4 88755.37 80500.57 95077.1 87910.71 90484.35 92318.93 86024.41 80796.06 154236.4 92889.81 80178.37 90699.62 82290.8 79416.41 81931.18 86193.4 100573 81718.11 85999.05 80126.43 75481.27 76354.27 73721.51 77342.96 101276 95001.65 160391.6 165721.6 143964.2 150821.8 118873.9 95430.08 182829.8 97714.71 90733.29 100521.8 94216.1 96885.65 171582.1 168838.5 156039.7 159210.8 86369.3 96595 90223.66
13,14-Dihydro-15-keto-PGA2_1 9196.867 16193.97 11289.29 10104 19130.86 11069.7 12564.12 12859.97 13713.7 12011.67 16074.18 11009 9224.383 11261.45 9705.266 9571.001 11688.61 14894.36 9774.269 10862.17 10326.67 15863.8 11171.77 12357.89 8070.907 10966.36 8046.49 9547.554 9198.725 13746.78 10074.45 12550.19 8665.097 17675.56 16357.95 15781.54 22663.72 20272.75 16549.48 20687.42 17005.36 13662.5 15039.31 12314.48 18256.49 13473.18 25081.69 23214.69 19561.59 15493.06 14477.11 12693.35 15119.46 18797.9 14793.72 11681.26 12669.9 15997.76 15773.07 11763.67 18996.24 19018.91 18746.5 16001.75 19044.58 23052.39 24031.5 12406.77 17415.49 24973.08 20330.92 19533.81 38693.87 17537.38 18276.56 20502.43 13218.17 14392.94 13892.35 13903.77 26604.75 32550.06 17732.74 19921.17 26710.22 11954.67 19538.23 17479.69 14817.71 17501.17 28358 17965.81 9801.043 14276.27 17562.52 10175.82 18375 18156.43 9455.827 7315.224 16549.63 9803.21 8359.028 10175.76 8452.731 10979.92 28811.98 10554.38 16301.05 9625.557 7174.266 9209.918 7273.637
C18:1 AC 353166.9 640172.9 625099.5 340765.9 885519.5 680409.3 498259.8 413262.6 451567.5 298365.7 832781.9 413029.5 383706.2 365781.9 353891.7 470939.2 432016.7 472696.1 694873 763348.4 604033.7 359111.4 584944.1 367894.9 290392.9 581213.1 400634.4 531165.4 849623.3 853708.3 324560.8 410660.5 458991 526832.6 508249.4 435268.9 578053.9 467224.3 665231.5 407553.2 573164.7 625661.5 497702.2 541807.2 518511.6 519884.1 391600.1 599111.5 521513.7 442981.5 322078.7 569959.9 665851.3 529653.6 450598.7 363835.2 649927.8 510235.8 669070 576719.5 562676.2 600056.5 536827.5 271739.9 355622 578228.9 329733 238216.8 859884.7 446496.1 369980.8 504342.7 488807.1 576582.8 513185.8 648225.1 615200.3 343084.9 312011.4 375131.6 590716.6 652847.1 639503.6 393449.3 350250.1 469557.1 468170.1 508234.5 333346.2 447688.3 450102.4 620183.4 740125.3 455840.3 1012110 1082783 468340.3 761016.9 762356.9 393371.5 666793.1 530984.4 800483.4 564846.3 324708.7 493232.7 563110.3 442766.9 614065.1 384680.6 736441.3 492809.8 844309.1
Epiandrosterone 23358.49 27036.27 24923.04 27224.52 31750.81 21929.34 30363.91 33065.94 25148.2 32078.64 46725.36 23558.51 33699.59 30940.26 37720.67 27398.01 25029.34 32535.17 33946.28 22918.11 29314.23 25705.24 27325.29 33062.59 29955.29 28579.28 37770.94 31734.34 30794.48 26610.96 21267.11 30185.34 53101.62 32684.32 42716.46 29421.16 29865.28 28151.63 26889.72 29895.01 27307.57 33370.63 36679.63 29311.02 30740.75 33303.17 27132.79 33114.07 28741.4 31268.85 28915.84 28572.97 52890.96 38702.42 29194.49 35868.87 35080.99 38674.83 31256.91 38386.59 30727.5 35856.9 30360.57 25291.96 25578.49 26451.89 29263.52 26878.45 27049.97 21695.31 27771.97 34880.09 26822.61 27989.16 37088.66 34558.53 27367.41 27769.51 31904.1 27395.53 25930.76 27207.74 29757.95 25850.57 27972.76 31648.29 28717.88 28378.36 42248.78 32907.68 25342.55 37029.25 16211.51 17354.42 20914.78 23943.74 19134.21 17286.17 22302.47 27617.55 17687.72 16092.93 17393.25 17590.77 23655.04 18751.92 19505.83 19740.15 18713.68 20574.7 17558.12 17581.4 16408.36
C18 Sphingosine 1-phosphate_2 54899.16 88143.52 64738.19 31246.57 47426.71 40320.31 31771.49 31981.11 31207.04 31983.73 48609.56 46330.53 27404.05 40219.9 37692.51 38441.46 46965.19 35017.15 64990.91 51772.52 46785.94 45091.13 47142.51 27885.05 36113.27 59859.92 42675.12 31084.49 69055.48 49802.98 38636.05 48824.48 55725.94 62956.82 44727.89 48936.04 51267.34 59930.08 36387.56 38146.31 47445.26 50450.19 44956.74 60645.85 40871.57 43306.88 48611.22 34774.58 41010.67 44603.27 28629.62 32342.73 51313.87 44121.62 48496.71 39276.68 37802.86 50900.65 65512.53 55262.22 48011.53 53091.17 52838.37 43344.47 43072.5 45872.99 31333.62 43732.27 55739.09 47649.8 52523.58 40915.09 68963.12 71054.54 78071.54 52968.91 34439.68 36352.99 19546.52 58944.88 57158.37 59666.78 58074.05 61742.02 37930.65 46481.95 65223.6 42996.49 25770.42 39674.2 26817.73 42665.74 40098.52 36198.31 48666.99 50082.16 29884.66 28198.64 33268.06 46672.02 57779.07 47361.29 59371.63 42935.99 39133.27 43780.83 57072.6 44892.38 38548.1 37299.39 35327.15 38406.47 60240.36
Himbacine 49718.49 29962.14 39878.1 48347.84 42048.25 35903.73 46772.7 29366.53 39621.85 25603.1 33014.1 50675.96 45668.06 31074.17 36870.03 44988.2 50158.67 44111.47 41237.09 30524.61 38916.87 62709.95 56318.97 40064.05 46339.87 52268 43773.57 60988.48 50495.45 50057.85 50244.16 53180.27 52782.85 42821.49 28803.32 36682.34 40873.42 43060.25 33942.91 31606.95 37674.66 39104.23 32531.38 30740.27 42210.2 33973.26 39361.38 45634.65 37680.37 33188.77 27789.23 38731.82 38382.98 28371.83 32427.19 29608.47 19835.81 27574.46 31716.48 32280.11 26655.97 27367.21 26528.64 25268.92 33054.92 33357.22 28497.67 38818.61 30119.22 29455.7 29311.28 26000.81 17736.99 30006.42 35140.28 34999.03 29770.35 28665.78 31373.68 32992.16 32491.79 28734.68 31487.56 33002.46 38945.92 31126.92 35365.79 29804.06 28048.91 31596.11 33200.18 24917.28 52286.2 51848.74 65222.31 69657.43 58806.76 65138.86 51228.77 50364.4 77453.52 53101.74 52067.2 53919.52 50429.81 51089.67 59293.15 72360.87 64175.92 31986.14 48127.58 50824.22 42221.74
Sphinganine 1-phosphate 294462.7 530036 415424.8 205883.3 249881 218633.5 174122.9 143774.8 154081.6 186353.4 304700.8 233854.4 146954.1 193727.2 206950.5 215669.8 281682.9 153653.2 312685.4 312313.1 275471.1 220791.1 239541.9 152311.4 204500.5 335755.5 294383 162585.7 225026.1 343435.6 247979.7 311771.2 293148.1 298204.2 241327.1 230137.7 220639.4 299413.8 185497.4 161272.2 206600.9 201752.5 217396 270193.1 162308.9 205232.2 226576.7 171198.9 224477.2 295176.7 119355.8 195116.1 256561.9 211900.1 214009.5 193277.6 146018.3 255678.9 303449.7 258278.8 248774.8 287741.4 322152.3 228434 192384.7 231874.4 138957.4 190241.2 267065.2 221272.1 232978.1 243315.2 338928.4 422496.8 415574.7 244367.8 269332.8 169383.6 114209.9 343134.1 340618.7 353235 330309.1 318281.8 175603.4 228749.6 305411.5 214529.9 137970.2 258716.4 151179.1 225417.7 235116.9 193664 358922.8 343317.1 214883 269524.5 186686.1 327947 444212.8 305123.8 431064.4 275605.9 224210.5 289567.2 468110.3 357390.1 238605.5 299861.2 298665.4 284146.3 400054.1
MG 20:4_2 39817 52669.43 54318.86 48876.4 51041.71 35878.2 54015.65 52142.11 67120.87 55292.95 58342.87 50034.93 44211.52 46327.87 47263.36 51306.34 45692.92 54079.43 43985.91 58936.79 55096.51 53272.8 55612.74 42955.39 50098.91 55104.8 51024.83 52481.15 66300.83 53414.02 53579.86 47358.15 49256.19 50610.5 55453.69 63655.3 51996.97 63087.4 52344.23 52847.1 48321.44 53855.74 54425.74 56218.48 56941.22 52113.9 55945.18 49151.33 61433.51 54720.52 53334.48 42638.7 52690.75 63059.77 49450.99 48490.17 47672.78 46068.18 45131.11 46041.11 58265.56 46462.07 48447.49 67778.95 57334.6 56515.29 56275.75 48626.19 64504.53 49578.71 53322.29 55164.96 51627.79 57519.01 48258.72 53388.34 66956.53 45218.22 41192.25 54165.53 40481.33 63779.2 56850.7 50147.4 52605.79 46536.58 55582.19 53804.49 44535.28 50210.44 41636.51 60072.38 61569.8 41914.62 74137.94 94725.07 61649.15 98193.85 58183.47 54403.42 98909.36 35855.58 58029.91 47297.16 41369.74 49774.63 109459 86601.72 98306.1 61136.74 42490.86 42515.05 50704.98
15-oxoEDE 286352.5 248989.6 246377.9 258510.1 235986 202547 358958.1 429228 367771.6 431474.9 301988.5 333897.8 251892.4 227652.1 350009.1 326939 291987.3 169901.9 143809.8 163173.5 139428.1 274840.8 196916.9 162576.1 180483 181962.1 166986.2 149020.6 137952.1 207951.8 211405.4 153014.1 129281.5 868805.1 789070.9 1144422 1357525 1177636 880520.6 1107696 917340 1191888 751133.6 781729.5 1054725 905563.7 1221583 1368540 1302191 1010687 962408.2 898398.2 840554.8 1115039 1171547 1028480 935713.1 982294.4 699684.8 785855.8 1217138 795825 973849.5 976773.7 665213.8 647507.1 685913.3 722208.9 593791.6 2876894 1526260 764319.1 656318.2 639850.6 563898.7 473336.2 135401.8 563593.1 566609.7 609559.3 684795.8 1031061 593935.9 817231.6 744019.6 660865.9 721244.8 799891.9 922779.6 658353.7 675661.8 771826.3 109539.9 110384.3 99918.85 95988.2 101573.3 105273.9 172218.5 124035.9 112193.5 109502 107644.2 133262.1 127916.3 123876.8 114286.8 109425.7 89473.36 195856.9 107607.3 131990.6 111258.8
LPE 20:1_2 191161.6 146443.5 83578.46 81629.73 115276.1 71738.15 82344.31 50572.1 74626.68 67514.56 61843.6 121445.5 37342.87 118117.6 99382.1 168579.4 71600.28 68223.33 66527.42 51370.47 96810.24 114632.4 61606.68 54018.38 71419.47 153470.1 71384.11 134963.1 33323.75 54812.96 65631.83 99598.27 101428 112390.8 65223.58 148197.1 84785.87 106744.8 63846.23 44664.14 25476.57 79381.5 44265.47 36933.03 86643.51 136746.4 98225.53 48042.48 80674.82 108167.2 64215.43 58032.85 59314.92 88051.98 129305.4 69572.79 28540.99 27622.99 83116.32 33222.15 58964.16 44121.82 103164.2 83258.69 81030.4 53761.51 63704.74 101049.1 15418.27 75261.76 160461.8 39475.63 60176.75 61058.78 78366.16 30734.52 44742.45 86381.47 90257.52 67453.47 13805.64 80907.39 49826.95 84700.28 90409.13 32233.07 174910.7 80034.1 148794.4 106472.7 72337.81 67744.41 51542.29 74478.68 104015.4 72662.82 18128.01 84113.05 30317.05 86197.93 94284.95 59166.62 62703.78 49763.78 73989.72 53362.88 105662 258803.8 76706.93 91198.78 89815.88 40449.24 41519.7
2-{2-benzimidazol-2-yl-1-[(4-methylphenyl)methyl]ethyl}benzimidazole 9183.541 29957.39 15109.05 36528.25 46325.71 83930.84 40319.35 39083.47 23813.04 96660.69 27516.27 44501.17 150750.5 10210.77 38126.77 46308.41 122366.4 40828.61 13325.85 21605.82 71625.16 77247.89 61703.44 148969.9 43623.15 105155.4 41738.52 51294.6 66224.42 104464.8 249837.8 19601.57 42351.72 27209.4 27734.49 37774.15 47496.15 27267.67 17719.53 13040.46 20582.69 24613.73 36136.2 11763.07 21487.72 17263.26 73192.61 15437.91 31369.2 29911.14 19437.1 36110.07 16495.24 16820.36 25706.4 15942.55 29447.43 5463.965 20014.33 9055.591 28062.68 12529.03 51378.23 12647.18 15283.48 8758.649 16267.26 1298.72 19719.35 82552.9 13954.64 32780.71 79277.88 63367.24 20678.21 16539.92 4905.296 30759.72 17766.08 7263.837 36548.7 22533.25 11600.9 17007.52 9776.594 26781.66 27300.41 10794.01 28525.27 29936.98 59335.66 23518.22 77890.66 59201.08 28030.32 10848.8 33302.02 41749.93 98443.37 28641.17 8849.009 40727.05 62179.65 70224.07 38881.39 60119.15 6924.154 8587.502 8954.098 102414.8 175215.8 56329.6 40438.83
3-Acetyl-11-keto-.beta.-boswellic acid_2 53696.08 250877.7 347551.7 320943.6 247318.6 166234.5 439161.4 526126.4 309239.8 194318.3 461044.7 239816.1 486145 345498.2 787544.9 451543.1 49625.22 518312.1 630329.6 314946.3 124325.7 68422.11 164094.9 569561.7 644535.7 141271.1 646612.1 227541 360413.1 241654.5 81581.47 298154.9 721394.5 165513.1 635527.4 183597.3 202115.2 274422.1 270259 474367.1 421525.5 358969.1 370192.2 572489.1 405269.2 252728.1 161415.7 362905.8 281968.1 208268.4 279922.9 124962.4 398259.9 732165.1 231659.1 769715 439987.3 848811.6 300295.7 603715.2 112819.7 498413.1 217657.5 166691 269663.3 578101.8 312953.1 79994.08 337765.6 153477.3 292039.7 491165.8 184694.1 168071.1 561254.7 569143.1 445006.7 421010.3 811109 396132.9 507361.5 672618.1 374520.3 372456.9 76504.96 768928.6 411099.6 481413.9 434628 680819.3 233281 499422.4 366696.1 352043.4 232192.9 194452.3 481001.2 263355.7 334691.2 493123.8 145897.4 256319.7 328748.7 357271.6 558547 292375.2 423753.5 184004.2 436123.7 196757.7 228191.3 347716.7 379495.7
Oxprenolol 99027.95 219449.3 136220 52638.1 15217.39 10741.11 7737.176 17775.52 33113.41 23224.35 49432.74 29361.07 8209.164 6895.193 5813.149 22247.24 18822.99 15520.57 7664.248 7816.165 16607.7 11568.18 9164.74 5143.203 8593.054 17201.04 21664.96 8831.846 7709.499 7044.744 7999.155 9895.026 6527.531 6994.137 11050.54 8557.503 12090.72 11277.93 12532.82 10091.31 8793.701 11979.48 10389.41 21089.85 10240.79 9375.085 9425.066 11340.26 19425.6 8445.492 9967.218 25937.49 6999.103 14712.67 18715.1 9008.74 9186.075 9433.02 25221.02 28333.8 20214.31 14253.49 44326.43 465110.7 138550.8 54495.93 40101.36 28494.86 25394.04 52721.33 75562.77 33549.81 124471.3 54154.48 40173.84 41946.8 201479.9 29597.37 35406.54 39698.75 36162.45 36430.88 20644.7 37175.26 81260.42 33747.52 61754.55 60932.14 26671.1 29610.49 18393.15 43762.22 44580.62 36960.24 398552.2 167994.4 144215.3 263809 39240.79 43116.91 412931.2 66473.76 17791.82 59297.53 37573.04 45714.66 161431.7 147847.4 157974.5 61227.3 57708.49 57900.82 36321.44
SM 18:1;O2/16:0 88002.8 68626.02 40795.5 64455.02 1943.346 5145.867 649.3432 7387.416 1524.412 5817.544 9830.122 5713.956 3925.974 1747.356 11366.96 6649.096 70658.59 72753.54 60864.92 61222.64 50401.65 8387.582 92500.36 91197.1 103539.4 57685.04 63492.45 72883.37 85626.47 81180.65 200946.2 161738.2 89820.03 166129.9 156977 336840.1 351941.2 162309.8 127037.8 121419.3 205744.3 156399.9 47717.91 41260.77 75750.79 387046.9 287698.1 184771.9 143999.9 114462.7 135108.6 154250.7 30461.7 216189.4 69023.18 86846.07 142753 141120.7 94308.36 46847.13 100705.8 103613.4 50520.78 55335.86 59128.85 51688.22 44575.5 30944.23 39787.01 32994.91 77540.51 96271.66 102669 100055.7 89813.54 93463.76 408090.4 109272 92410.04 105345 94149.39 96988.35 101545.3 50121.79 34321.36 37390.51 54975.86 58485.55 98084.04 106784.4 122021.3 114839.7 184534.8 245271.9 347200.3 128625.6 96068.54 46404.59 65830.36 58693.75 43661.63 46876.75 53399.4 107371.7 58104.61 68947.58 184610.5 33303.21 80948.44 140391.9 218443.2 619916.8 217416.9
cis-13-Eicosenoic acid 434480 416237.1 399673.6 490155 435054.1 404770.5 560517.2 361001.9 425353 278515.6 405027.3 524481.2 433214.8 363566.9 376126.2 677224.3 700202 489923.2 353354.5 324180.2 537786.3 607747.8 573093.9 477614.2 500236.9 647811.5 688335.2 773430.2 439996.2 448329.3 436407.1 584317.4 555538.5 485633.4 336240.1 286615.5 394193.4 416036 432048.8 357313.8 405324.6 417167.8 339318.6 438452.3 531591.9 321764.8 371758.4 428609.7 479118.2 389686.6 326991.9 465599.8 380712.2 348325 398432.7 321103.7 283631.2 301635.5 468237.5 504584.4 352091.5 321304.8 326594.4 667089.1 314168.3 327053.9 292516.9 353419.6 246750.7 424062.8 436178.7 256060 290087.4 273766.4 303536.1 399034.1 1361068 300618 339816.4 439611.5 380212.1 353533.1 311481.5 398575 492213.7 424659.3 458748.5 437243.7 284230.1 320418.7 380567.8 397225.8 600997.8 575175 2462887 1563093 1440207 2101973 641723.2 528171.2 2183029 557893.2 677052 668742.2 482737.9 545739.2 1459322 1437153 1566379 663888.1 520940.4 598954.3 452353.7
5-Amino-1-pentanol_2 289864.1 244051.9 216682 201922.6 267122.7 235493.3 228519.1 214485.5 262463.2 265665.1 208113.7 241792.6 247050 249110.7 260447.2 253122.3 274539.7 260095.8 256574.9 243468.3 270085.6 270549.7 278238.1 209254 225913.5 247587.6 234160.9 246160.5 260140.7 229746.2 242862.4 236418.7 255035.2 230031.7 205126.8 281157.9 289509.4 313737.1 284538.5 273400.4 268069.7 236962.4 224959.8 198198.1 205085.8 278777.8 235815 219913.6 216337.2 233163.5 207743.6 197922.9 197953 194692.7 211402.1 226358.7 203423.2 205917.5 241995.9 195691 241179.6 220370.9 240046.5 237431.5 219420 242519.8 242827.5 289892.3 252860.2 214895.2 262005.6 230787.4 249911.7 233564.3 247254.7 243783 177333.2 256182.3 221642.3 257407.6 238485.3 199075.5 218502.9 266020.4 253433.4 198047.6 223989.4 207277.9 180581.1 182439.6 174450.5 191445.8 200191.6 202957.9 257945.1 212689.4 171418.7 199776.1 277483.4 226679.1 210299.1 243603.3 254968.3 279562.7 242812.3 261571.5 213330.7 196020.1 182977 386035.3 190447.1 241135.6 229872.3
Isocaproic acid 48660.09 43233.55 40866.22 41498.44 41039.2 36509.49 43976.7 41658.53 45938.94 45621.99 33992.16 41646.63 35680.69 41750.7 41772.38 43300.87 48615.03 44184.76 44091.1 45483.94 46161.21 55895.75 55256.27 43729.38 48939.31 51112.79 51351.17 51494.49 79732.19 63788.28 53632.25 47527.54 48148.24 39509.58 37369.98 42491.99 45337.33 46485.41 43248.54 42672.52 41280.62 42608.76 40146.11 44422.75 42861.32 48263.26 46174.56 40892.01 39760.41 45844.8 41041.6 36675.43 36177.7 40299.17 44827.56 44502.38 43840.51 39496.49 46716.46 39513.77 44788.86 40959.42 38203.99 43597.48 40932.73 38342.37 40976.98 47452.1 41366.88 36548.79 43015.22 41048.71 43172.01 43166.94 38871.18 36772.88 35900.87 41772.73 38452.84 43198.8 39819.5 34238.76 39806.55 46716.26 58148.74 44949.76 45978.52 39966.98 40339.44 40098.34 40223.76 40270.74 43841.97 42601.13 39369.63 40515.38 35603.49 34552.47 60412.71 41483.84 41191.09 39554.03 43935.29 45313.19 43325.8 43059.22 38552.53 41539.86 36353.77 70876.27 39668.26 44282.36 42549.51
5-Chloro-2-methyl-4-isothiazolin-3-one (CMI) 382960.3 349885.7 353680.3 357355 378494.7 326306.4 339012.7 324576.9 370484.7 385640.2 314416.7 390202 348293.9 372429.6 381004.9 381237.3 398261 330990.1 331506.8 344212.2 367703.5 429324.6 397492.8 322746 349911.8 355850.5 340107.1 352339.6 344307.9 316484.6 375439.1 349371.2 357335 292104 266302.6 311342.7 315534 315557.4 295425.5 288750.9 290213.8 317372.2 278687.7 286752 293461.8 313395.4 321766.5 319109.7 316649.6 335120.7 309193 302817.1 304271.1 310072 342896.3 334479 320316.3 296157.1 326874.9 292953.3 346073.7 310180.6 295995.8 325196.3 309822.8 291263.5 302563.2 351032.2 300569.2 275948.3 324833.1 313573 321721.4 332618.3 305839.4 288643.6 281574 315882.7 291330.7 318151.5 298935.6 296150 306670.1 310629.3 359628.2 304321.6 312708.5 297820.8 292760.2 283227.1 272824.6 282573.1 317761.9 315299.3 266977 282343 257005.3 254867.1 382802.1 290069.1 313571.5 309799.4 311778.4 329627.6 312327.6 315872.2 287226 301983.8 278069.1 525252.6 284284 326433.5 301329.7
PE O-18:2/20:4 189949.1 258972.5 3041.735 6295.302 1623999 2087228 1408517 1952383 1482475 1475167 687107.7 79365.98 2062748 3459316 5115174 3284099 1009444 1004580 1561607 953928.7 2899101 2546076 3180627 2264295 1667873 3798025 7724227 8432153 5030417 3822506 4066124 3012133 2201578 1762932 1691176 1561018 1698949 1787396 2106419 2042785 1946488 1984602 1194744 1345020 1379159 1479113 1674446 2252270 2381100 1558092 1497922 1121885 1114193 2025140 1805541 1984498 1947788 1397156 1321164 1180695 1634049 1265573 840185.1 1911271 1671182 1535266 1802923 2100033 1600007 1401416 1690930 1762721 1587421 1370143 1113259 1022944 2681192 1347887 1236734 1642424 1920445 2057370 2233119 2164967 2686005 2310611 2409179 2190279 2178381 2155392 1916621 1744370 1808991 1969361 2239982 1927042 1183079 639931.2 2852886 1902759 464787.6 1463161 1667070 2132135 2295674 2186974 294190.1 754016.1 1366773 3838509 1631358 1722988 1340987
LPC 20:4/0:0 157274.5 254167.3 74737.11 262658.2 227431.5 101675.9 114776.1 68434.72 79590.77 105733.1 98233.6 114123.7 156563.4 152554.8 104421.3 176667.2 145091.1 120025 142403.1 149134.3 260240.5 114788.1 82828.19 72101.66 147094.7 197086.7 283915.3 142246.6 78653.35 99452.37 83719.54 131255.8 196126.3 163617.9 119113 79127.65 124715 163235.5 123015.3 149609.2 272506.2 100857.2 111139.7 206875.4 130693.5 156543.9 78614.04 139515.9 132660.5 99773.88 81454.81 95516.6 140658.6 87502.41 103755.2 136188.6 65676.2 154093.4 200696.8 204798.8 54741.66 170738.6 86122.74 205742.5 59169.28 59138.33 68701.66 150882 108576.7 69245.14 160882.6 45427.81 103218.4 120856.8 95135.05 146371.9 645990.2 137208.1 116278.4 193687 90918.98 66561.44 137474.2 149119.1 210331.4 148840.9 195697.7 52998.59 49614.1 106422.1 77132.19 107101.4 111365.3 220813.1 824898.1 135514.9 259032 268877.1 61332.99 86107.39 311053.6 230480.7 158138 56765.44 128979.4 131069.1 289069.5 193236.4 248914.5 98782.48 93948.27 98513.31 135892.2
LPC O-18:0 297603.8 318515.7 258248.4 273999.6 215499.2 207736.5 202066.9 179820.8 181239.9 143886 227760.6 236659 110309.9 220090.1 309889.3 271993.5 131613.1 168007.8 199893.3 194852.7 263546.9 226522.2 264678.3 139511.8 281897.4 421090.3 363998.7 240300.8 194692.7 133932 176792.6 220884 310168 219842.1 181052 230924.4 151393 198411 127458 250053.3 212586.3 224359.1 151103.4 216607.9 227692.1 192749.2 147356.2 228030.5 215052.8 185134.8 207530.6 120654.1 233244.6 194968.7 170886.1 267145.8 140327 178793.5 227066.2 182820.9 134361.5 225718.8 178519.4 245680.8 136246.6 155954.5 124678.1 200304.6 212374.6 114351.1 201719.1 99853.7 125931.2 143018.8 215702.8 173393.4 258247.2 227866.9 255428.2 279325.8 87805.97 183674 210976.2 196308.9 285059.9 114754.4 243040.6 162000 163323.5 182414.6 103166.2 257375.1 297048.3 228562 401465.8 279376.8 138455.3 417045.7 237792.2 293095 377723.6 236958.2 256247.6 180751.3 263084.6 207477.7 316061.4 368255.9 338853.2 196564.9 192306.5 232117.7 325344.9
CerP 18:1;O2/8:0 172637.4 276162.8 220629.3 215177.4 249397.4 208929.3 296389.3 204341.3 214684.6 157346.6 232307.1 220354.2 184879.5 237623.1 336565.4 283844 177276.3 308148.7 298291.5 269768.3 234133.7 159719.3 232271.9 193320.9 268319.7 280023.9 281276.4 221368.6 195982.1 241217.6 137258.3 222039.7 267303.6 158741.4 221123.5 163955.4 193788.1 231630.8 151614.5 258886.5 242710.4 208413.6 193288.3 270232.7 213370.4 202676 158293.7 270442.9 243321 223713.4 231876.2 188885.3 234358.9 215673.4 174855.1 270884.7 169817.5 291789.9 210522 270546.4 166082.2 287846.1 143937.9 262483.9 292990.1 237853.7 256448.8 186528.7 282951.1 150529.8 245597.2 175600.4 207656.6 185064 371408.9 321354.2 223487 285202.9 298351.3 291180.9 189950.3 303756.5 280570.9 236986.4 127119 269229.6 323067.9 222341.6 436407.7 385026.4 203276.6 375598.9 401074.4 319494.5 257195.4 85824.28 142483 200363.1 293877.3 359030.3 88417.76 119407.7 275892.1 167109.3 230481.8 292975.2 115412.5 158790.7 191840.6 261920.8 359190.1 225892.8 432724.1
Ipconazole 9258.221 18763.41 33234.81 22923.38 40927.76 27050.2 33847.99 29281.12 35015.25 14185.48 29706.25 34883.48 15197.09 17419.63 18685.24 25570.01 25599.42 24339.4 18842.33 26709.29 16654.78 52662.08 37117.32 22274.37 17069.2 29750.39 16316.29 31554.29 30514.06 39474.87 28472.97 33421.19 16022.94 14972.73 14291.41 9630.139 17087.05 12627.39 8713.495 17675.68 16659.75 13758.86 9641.615 14653.46 15606.87 7375.306 21017.78 23183.83 20755.58 11820.88 12870.98 15323.02 13275.41 21155.39 16344.05 7498.108 12697.17 7517.835 11645.01 5658.501 20952.55 15393.23 16217.28 7199.205 13332.08 18922.67 11352.26 3791.553 13182.42 17459.56 13736.33 13797.19 24624.18 18863.88 15099.8 14680.3 5518.545 8479.137 10079.19 4285.392 15892.46 23319.88 10581.8 10361.19 13043.75 5290.995 14489.56 21492.57 12138.19 14917.85 18031.28 14857.3 228429.7 148891.5 3655.449 4026.393 5372.758 3683.97 160406.7 117557.6 4755.939 20286.19 69762.08 111157.2 45354.03 102699.4 5314.952 5179.363 3848.021 121028 109809 66929.78 74768.32
LPC P-18:0 952614.5 1252461 1031156 1433639 1333869 672126 968673.7 801426 788106.7 902539.6 1186696 1016812 728120.3 1160988 1376140 770377.2 1010295 945626.9 1171483 1318518 1516300 699040.2 988324 706100.6 1443450 1602321 1580415 1001519 1333219 743182.2 722861.2 1013221 1637205 965101 834139.3 795317.6 628695.2 1154272 859717.2 1128838 1218731 1288008 860738.8 1388457 937663.4 747182.2 775367.1 997155.6 1216230 1053533 832114.9 661676.7 1109166 938772.2 631577.1 1515739 988946.3 982467.5 1133071 1120014 855886.4 1378158 867481.6 838686.5 903846.7 793100.6 656810.5 765361.8 1931862 734231.1 704346.3 786211.5 993162.2 1045548 1308495 1112760 1166666 1260147 1129385 1314122 1003054 996284.4 1203305 919521.2 904426.3 980873.8 1172075 877051.8 684348.8 1020326 619869.6 916058.1 1172412 1135325 1410956 756569.4 812819.6 805742.9 1324312 1168857 772299.4 1207143 1316216 875494.2 1423239 1016094 698619.2 857099.5 870938.4 859405.1 1013496 1262246 1798666
LPC 24:0 91994.9 86325.95 59656.59 46966.21 48856.3 46160.44 26742.24 53804.3 75044.35 44263.52 53344.88 35206.88 36001.77 42157.34 40189.73 73894.44 72293.58 63322.47 48935.56 52690.78 44336.89 54431.64 45742.98 32846.5 38626.35 35052.41 35063.06 48931.79 30143.49 56314.37 34886.47 47405.57 23429.75 29200.4 48546.18 43183.62 56368.74 73618.47 46929.59 43970.87 38378.33 31960.2 53529.05 44997.45 24361.51 59182.8 51238.9 29486.95 42479.24 58258.78 98186.65 74098.29 26046.61 64448.56 56425.41 41679.01 32412.79 86359.76 47379.58 62106.67 75523.77 54135.37 66457.97 178499.5 82401.53 115590.8 187439.3 109911.7 103057.3 92113.51 258604.4 122090.4 75718.88 84252.45 54110.24 58296.29 46011.11 96046.07 99592.07 55361.98 74585.25 148593.8 101208.9 125481.2 119513.5 42411.6 106429.9 112465.5 63121.53 82312.79 87047.41 98407.07 64729.36 112842.3 95260.03 45089.75 79747.23 69662.26 38322.43 65393.75 160225.3 89153.09 104114.5 80905.04 74833.19 169865.9 75198.46 74378.89 68558.17 130461.7 95414.45 154212.3 54771.08
Plerixafor 20965.47 14742.77 12619.77 14406.79 17069.49 9924.383 39649.58 17105.35 26178.77 2087.901 27395.19 15163.41 19956.37 11657.31 15499.86 11138.23 30950.7 18136.63 18109.91 18773.2 23881.39 31954.88 17657.24 10869.04 13351.75 23305.41 23220.83 35479.56 44732.14 32673.47 28937.29 25740.3 26470.37 52253.6 39723.78 35137.16 34027.79 54486.41 49005.11 45185.07 47204.27 37288.89 39646.5 36745.2 47016.29 31799.84 48326.59 46167.48 50704.48 41840.42 34970.27 42940.37 43537.02 32605.37 29254.49 34577.67 28774.91 32110.08 30558.69 34720.25 26392.58 34993.36 31930.42 104241.6 35290.86 35332.17 36309.58 49979.4 47566.32 44088.72 50794.19 36187.28 38652.31 46174.78 40666.84 40539.24 159673.6 36706.81 40379.14 42109.42 50378.17 43438.66 37742.36 56100.99 50084.67 49851.39 53319.52 45722.85 33333.26 42519.8 43121.05 39919.53 73222.95 65913.66 327227.3 208309.4 188062.7 240475.4 85363.84 84776.51 266553.2 80293.18 87869.71 102486 41978.02 67344.91 220923.9 199426 196110.5 53935.05 78817.89 57874.93 65707.98
Tyr-Val 109979.1 136628 68594.19 123499.7 107322.2 64804.06 79144.92 61443.74 60718.76 86893.43 91091.49 108085.6 55886.04 114657.2 98811.09 95328.67 164118.9 79908.3 86637.2 81112 127606.4 107575.8 75510.65 58614.19 103991.2 151208.3 116496.7 104975.9 104378.6 73141.51 54833.81 89805.17 141667.4 93947.59 71380.3 77504.88 79644.74 141397.4 97363.42 52294.13 63509.61 71542.94 63494.99 80683.74 90179.39 114524.3 73695.69 81833.95 128056.9 69734.67 71381.28 69161.63 94570.81 89240.49 74767.16 102942.6 78503.26 85909.07 93561.07 81747.54 61808.97 77391.3 89380.32 101743.3 66957.44 58042.59 45920.43 97365.72 122313.4 67226.6 91008.57 35236.82 74705.24 70015.07 71801.71 74249.39 137689.7 110824.1 82634.45 121640.8 63779.44 81218.65 83596.06 119680.8 150911.5 104058.1 167203.6 69078.97 88167.06 74176.16 63237.87 85271.22 81598.56 114236.8 183307.8 159909.8 96356.37 97709.99 111371.5 72442.29 108792.1 101519.1 84520.4 43642.76 94636.05 67474.75 110089.8 149491.5 89679.7 109670.9 84481.35 95137.54 98045.81
LPC 18:0_2 12797.09 57393.37 54238.25 48266.08 42549.83 35698.89 49869.53 72229.51 57888.08 33688.43 68090.06 33054.37 62985.34 37703.56 76151.79 35495.93 7541.351 75270.9 81874.6 79910.62 43233.25 18963.08 40141.96 52349.96 54138.21 53811.83 71922.82 46238.95 22342.82 43979.5 25536.97 32380.22 50455.37 27569.38 36737.22 27166.41 24012.02 30596.04 26927.77 64788.43 54686.19 54792.31 46690.81 61418.27 42959.46 23500.68 30780.13 64314.16 40356.39 66491.14 49433.12 28167.98 47871.04 40319.68 27504.28 50971.58 23710.51 46139.57 29216.07 49375.2 37477.14 55107.01 22574.09 33386.74 30691.84 38796.26 33802.94 24775.85 46655.44 17293.61 16281.26 68189.43 45124.01 42596.58 59785.83 49044.43 64969.69 32288.46 43448.19 47724.31 36983.82 42559.77 43990.8 35416.08 19379.83 41444.61 35888.14 34707.69 64333.55 60568.33 33129.33 45537.89 41974.91 36165.24 28821.85 37283.73 47163.67 33890.25 42927.46 75010.11 30490.72 44966.06 69687.54 58835.42 76433.61 64028.55 47098.38 24399.39 43905.84 34849.17 44994.05 55962.58 76284.2
Glycyrrhetinic acid _2 167458.3 50241.1 109204.9 491742.4 67986.49 30341.05 27734.77 33377.32 20543.37 38809.86 17446.91 69385.78 34482.63 49284.76 70974.47 250670.3 346893 107871.6 75595.18 103001.6 41393.59 60868.21 8894.676 22294.89 39481.31 10271.76 20098.13 29356.61 19524.88 21196.81 20769.7 26961.3 19080.7 31633.94 54828.5 59350.13 23608.83 13415.15 27220.3 21242.19 73194.99 56591.7 25218.08 39250.12 70406.33 46183.64 22299.26 12713.6 22788.68 21410.1 21779.68 14790.37 16129.41 25581.62 23554.26 17266.76 32078.29 23655.65 25632.07 17283.49 107184 11721.61 40023.66 11803.28 61585.64 29660.4 71157.7 32655.07 766.1788 17310.99 871.6185 20571.28 24486.2 11132.87 19628.38 18591.66 127916.5 28883.41 15168.12 35423.65 47192.36 22661.61 71535.52 9804.332 18001.15 10505.88 23069.42 26706.04 69891.02 21923.04 34534.03 24890.71 65120 166827.4 16999.8 66716.89 63911.73 59271.68 35384.16 282268.8 132535 5540564 1028911 387385.7 141586.6 166690.2 63330.63 160600.3 55300.33 582.5378 4224.445 45811.26 129294.3
LPC 20:3 4920447 7779863 5226629 6743985 5079206 3441295 5602077 3850839 4973007 6346599 5006399 6903607 3479754 6860967 3600875 7810237 8194533 4495939 5465146 4668370 4825808 4744800 5732299 4685450 4748895 7117907 4496751 5616890 5003427 4054107 3442694 5673579 4489723 5005835 4362170 5392713 5348936 9291869 6453471 2847023 2623036 4732968 5597985 3134494 4995177 7542386 4722250 3470547 6752998 6599107 3905970 3188565 4859194 6316256 4858446 3648780 2894669 5999431 6144856 3690102 4760311 3099848 5556640 6109616 4396258 4014621 4286106 3988031 7225483 4747539 9649610 4024049 4032156 4853267 4024314 3542920 4866912 4888892 3686449 7045645 4009851 5283381 4355501 8172773 4719148 4478339 8621587 5605383 5143659 5830662 2956201 4712191 4192336 7393214 6246854 6357468 4682246 4083094 3937376 4786400 7699447 5485900 4719729 3832471 3901391 5864828 7170322 8795508 5146132 6906148 3788628 6642731 3506064
1-Palmitoyl-2-lauroyl-sn-glycero-3-phosphorylcholine 27434.95 33953.16 22666.65 21059.22 15985.59 19500.8 13221.78 9131.42 23125.13 12317.59 19114.28 15185.27 17460.96 15984.03 19045.84 9477.441 12198.32 18436.15 10622.07 14904.34 12357.27 17189.64 14532.87 16467.93 17446.28 14453.13 13215.6 16938.84 19398.93 19105.56 17498.66 20635.62 24659.13 14457.68 8376.928 10956.74 6427.881 11379.68 18408.68 14122.93 16588.59 12991.78 12784.28 12815.58 11054.48 15476.78 17794.41 19784.97 20812.5 19841.31 24929.54 17872.26 14485.28 13712.41 10021.06 10795.07 12298.99 11306.95 8255.88 12734.75 8419.366 15165.36 7679.067 12733.79 20348.36 24026.18 31414.96 33036.53 37470.07 30254.78 31703.74 30581.59 20754.11 27353.24 24412.98 29124.19 19215.89 27950.7 30907.44 22993.05 26352.93 24141.58 23755.39 18710.6 36678.99 20158.44 20826.12 24247.16 21589.05 17885.92 23196.78 19196.62 16187.67 21684.28 24985.28 27246.15 36487.77 32262.93 22720.42 20248.6 46479.19 39890.44 41102.21 37729.9 26532.7 39064.99 30387.9 29610.99 28144.37 13238.23 31962.59 42763.19 24646.02
5.alpha.-Pregnane-3.beta.,17-diol-20-one 91722.7 51362.06 62900.37 61413.14 47676.66 44723.67 96939.29 122172.7 94276.22 114371.3 67260.36 66839.64 44853.45 41014.7 38122.67 48140.94 32330.87 65900.05 41729 35126.7 18754.91 33340.62 26458.14 33719.24 28396.48 32116.71 35620.92 30921.38 23131.75 49904.11 38504.17 26727.62 23652.92 894225.7 1055223 1314813 1542344 1074838 1033308 1406403 1185584 1403374 931724 1205153 1406321 1506291 1850434 1796142 1109326 1141710 1115115 999690 989221.4 1442560 982386.9 1003157 1032147 1185328 609430.9 952747 1435252 1241179 901790.3 336832.3 103424.5 114063.1 138381.9 106765.7 103163.8 115043.3 215126.7 152884.1 107885.5 96119.93 113913.8 85451.88 12638.17 105518.2 129087.5 132444.5 122535.8 248131.6 116583.7 116361 136670.8 173085.1 141701.2 169270 214355.9 176898.1 127458.6 194375.5 10136.52 9288.199 9934.056 9573.678 12399.41 10439.55 12367.94 13603.8 8982.928 11716.13 10833.6 12728.05 12235.5 11121.82 11337.3 9801.38 8669.75 14021.4 10097.88 13268.34 12743.67
Choline phosphate_2 288239 306006.3 238808.7 288579 281920.7 237509.9 231618.3 186602.7 231076.6 259240.5 218650 269335.1 225624.1 259423.3 272791 301275.3 307848.3 244902 267524.5 258169.3 303677.2 291223.5 296831.7 236276.1 269916.9 312091.7 296917.5 279713.2 271944.5 239653.7 247690.9 256409.6 297406.9 229944 205449.1 244337.4 259824.1 273925.3 243628.4 220295.8 212572.9 239783 224210.3 221376.8 198918.2 273643.2 253483.2 245918.8 271747.5 253874 209675.4 225753.8 217905.6 223056.5 272787 286301.3 264098.4 239625.2 302647.9 268026.4 256928.1 287704.7 256023.5 282250.7 269332.1 256590.1 257108.7 307094.3 255069.7 244104.5 265961.4 225826.4 236927.8 265088.6 248811 244518.4 232523.4 276130.9 221771.2 251217.1 217459.4 230019.8 225531.7 272387.8 263450.6 208240 225483.4 233239.8 185310.2 207699.8 190350.9 192338 249021.7 255435 310364.6 243688.9 217652.4 251948.6 298830.3 216944.6 296415.7 262875.2 259230.6 240421.5 263940 256846.7 313249.1 302310.5 281421.5 389539.1 231997.6 263311.2 252338.7
5(6)-Epoxy-8Z,11Z,14Z,17Z-eicosatetraenoic acid, methyl ester 35428.71 41468.09 36600.25 31695.32 40192.42 26440.32 38533.5 36000.76 31049.83 34023.28 32092.58 29810.82 35044.11 30267.61 32987.51 27503.95 19922.15 26853.69 26230.77 24566.6 21260.48 24643.93 27298.64 26909.85 22797.49 20684.09 27226.4 26425.56 22626.45 23760.79 25457.57 24175.41 27421.14 83771.24 95574.03 93407.42 90370.12 78655.66 77178.81 92693.04 87424.74 90207.7 81919.19 77407.19 91418.23 76650.85 89440.66 103905.4 90411.32 99341.26 96509.74 75325.39 84138.14 112578.5 98451.32 94765.56 93518.3 106592.6 81596.95 76311.71 104496 102472.1 89095.05 40997.65 31851.23 35279.35 28401.1 28499.32 31704.21 22708.49 29282.86 44497.55 22634.64 28805.76 37813.33 29733.41 4692.553 28945.23 37355.87 28954.31 30945.42 39247.88 30588.9 29410.97 29093.95 33509.34 31604.39 35477.11 37131.82 41900.47 29174.36 36730.59 3559.636 3265.093 5955.238 5051.606 4776.59 4440.124 4271.766 4924.334 4062.201 3840.781 3071.395 4296.237 4485.279 4034.728 5449.679 4694.961 4567.274 6732.459 3085.797 3170.481 3254.762
Corticosterone 42467.43 59835.56 55282.72 58862.02 77303.73 40711.42 69488.34 85895.49 60039.87 87371.19 95681.09 41059.38 86559.78 74307.9 75317.19 54019.56 29066.78 73374.4 85208.57 56629.32 58120.12 36989.55 53103.07 85606.42 60944.55 67514.63 100100.4 60649.78 57395.44 48584.1 38209.56 72900.22 86475.03 67958.67 95552.3 55280.29 55896.74 52404.91 61821.98 103623.8 76593.52 87713.49 114451.4 92300.9 74154.54 61011.01 61982.43 73487.81 59319.63 81862.81 87863.76 60707.68 91089.73 135694 62259.32 84349.68 70612.63 102919.6 65031.69 94411.24 67547.39 114909.4 78648.47 44739.57 56547.65 59864.87 59769.37 36448.96 52011.31 40111.59 50114.02 102880.4 55957.92 53751.14 117478.2 78468.84 61382.97 59900.14 106805.3 59720.81 75728.75 110174.2 75954.62 61613.99 48461.23 83166.02 73111.13 58332.24 93644.98 101508.6 55436.94 84494.21 39911.97 42376.11 65008.07 44319.55 52594.26 46307.51 41022.23 91102.12 41234.69 54933.36 43828.42 63115.02 82075.21 57485.06 77087.63 49240.81 49995.46 36328.36 32322.08 41921.49 45211.66
Prednisolone 31150.4 27578.07 28667.27 30418.57 27422.87 22636.52 23668.1 23524.72 27585.04 25422.61 21879.73 27011.54 24915.81 29038.57 27307.99 28720.64 30477.17 23062.34 24756.93 25784.27 28815.46 35726.18 29086.3 22307.62 27544.06 26644.22 25167.69 24367.99 28091.49 26866.1 30746.32 27892.27 26790.58 21421.65 20932.33 23928.91 24165.34 23282.74 22254.15 23012.24 23185.05 24399.23 18736.88 21777.13 21492.69 21656.3 23163.67 23596.16 21777.39 22611.42 22982.54 15649.23 17175.89 24237.52 24163.15 26353.08 23859.4 21327.89 20548.64 15143.11 23684.55 21574.71 19856.45 21168.98 21720.38 20941.05 21317.17 21756.11 20838.86 15238.59 18026.72 21486.77 20737.28 22245.41 21967.03 19193.07 25528.31 26384.38 21234.46 17336.15 22369.43 21671.39 23531.81 19900.55 31428.91 24299.82 18575.42 24361.56 23233.73 22719.51 20414.57 20999.66 20665.76 19297.74 32112.11 29677.68 24705.66 25250.62 28135 21442.48 27977.34 30193.31 21570.6 26825.59 27226.25 22482.82 27752.17 25532.97 23011.59 40016.29 20586.81 27843.35 24122.6
13,14-Dihydro-15-keto-PGA2_2 649210.7 620573.1 472740.8 645064.5 691364.4 597121.9 664268.7 833669.9 504783 425580.2 1207486 558030.6 670101.4 673322.2 486670.4 474246.8 630733.6 566439.7 623813.5 461830.1 451828.7 390866.9 466563.6 641640 360902.7 425643 631604.9 639517.5 702723.8 435812.5 298942.8 821925.2 609659.3 1072953 1257982 1105231 1012472 728828.8 1031783 908219.8 787000.7 990251.3 1101672 767644.7 862359.1 1153374 893299 983793 833170.3 830974.5 858531.7 793413.6 1138389 1077778 879649.4 929771.3 1328549 960702.6 894204.2 1037425 592110.4 888385.2 799788.3 697768.6 568509.1 739038.7 811016.2 682988.2 814468.7 1257484 720511.6 1091696 715712.3 737395.5 921283 901629.5 694198.5 815324.1 923345 759294.7 914306.9 961466.2 983869.5 827202.9 844367.2 1248317 1017235 639161.3 1310183 964502.1 903247.6 992289.8 429760.2 420954 480110.3 684982.3 502873.1 418184.5 846774 588044.6 277103.1 533157.1 381824.2 334644.3 483684.5 324785.8 430746.7 387243.7 425575.6 383356.4 355116.1 611661.6 319319.3
LPE 20:5_2 55361.43 70781.02 44876.13 69658.1 69813.43 78372.7 108440.2 109177.8 85584.7 283975.5 89533.69 90154.86 172497.3 77070.23 87388.09 97561.62 131403.9 120927.3 77970.69 72600.99 154738.3 156740 93739.5 160045.4 100526.3 200553 126395 129961.4 123812.3 105413.1 175305.5 100481 101790.1 81165.07 97470.66 155806.4 123494.1 120138.5 120868.6 74432.95 76612.13 141205 138812.5 81004.08 98729.25 123162.2 179518.1 105160.6 124560.9 120683 101849 124863.2 99649.58 93594.47 112467.2 96305.26 126631.3 76586.17 103420.4 92574.06 84663.13 63960.91 143714.9 123688.5 94894.23 79874.08 85707.21 101427 96362.15 102573.5 116368.4 96504.13 180628.3 126566.4 110609.3 110733.4 81079.97 90988.85 85714.15 122598.6 128503.5 82162.35 94478.58 100830.6 107055.3 104184.5 89810.78 79815.35 116903.6 95042.79 95430.62 92946.55 114760.6 111046.4 143352.5 190009.9 130906.6 198666.9 88417.5 78135.96 161287.9 107623.9 100206.5 73007.61 67946.86 73614.54 138527.7 167301.8 113773.5 157108.8 127894.2 105307.9 129077.3
C12:1 FA(1) 212137.5 203348.5 201607.3 215929 205993.9 195144.1 229208.7 215440.8 200770.7 212913.3 169451.4 207662.9 191201.3 218151.1 218990.3 217353.8 229847.4 185007.4 193350.4 211253.5 238812.2 235638.2 215118.3 175115.2 197681.1 189923.8 190455.4 212746.6 185948.3 175633.1 206136.7 187999.2 181848.5 183406.4 173808.9 211544.2 203198.4 196380.8 174714.5 166680.3 173171.9 202170.3 156395.6 161896.5 173606 189200.9 189954.8 187518.7 191575.5 204587.7 186209.4 180238.8 176883.1 186885.8 195846 198605.1 195138.8 179398.2 207535.7 171262.6 211571.2 181978.3 182038.3 218839.9 208459.2 193442.1 206131.5 242456.7 202006.5 205840 205622.8 195810.9 212313.2 214335.7 193104.6 184572.3 200820.9 210896.3 191511.4 202971 179684.6 193112 192704.1 186721 215357 186622.2 184617.5 183523.6 197681.3 181398.4 175931 180552 158544.9 155597 220050.2 229114.5 203917.3 199825.3 200967.9 152183.8 229117.8 145682 146084 165739.3 163159.6 163586.5 211700.8 216192.8 192252.4 276429.1 151929.8 177568.4 157836.9
C16:0 AC (L-Palmitoylcarnitine)_1 148186 267143.9 268236 150326.7 264900.3 269295 213586.9 159329.8 220832.3 146714.2 246096.1 217517.6 141982.3 140318.6 141758.9 298028 177404.7 204585.5 218930.8 217079.9 178857.2 179553.1 211638.6 166760.2 137342 240180 142677 238209.4 198412.6 282921.9 155953.7 144404.7 161532.9 247031.9 245658.9 264558.9 317570.5 237555.3 286136.8 169888.5 176502.5 264969.8 211607.2 182658.7 217120 284976.4 190585.7 199690.6 244516.8 207317 142799.5 290449.4 249725.4 245005.3 287278.5 163593.2 168789.1 139613.5 298484.5 194659.6 202064.4 159647.5 261840.7 144124.4 165432.6 225397 179793.3 103377.8 188261.2 226935.9 263693.9 194227.1 189635.3 215884 157940.4 234892.4 177502.9 147450.2 158606.4 183076.8 187820.2 266024.6 155741.5 196958.6 142653.2 118670.9 197190.8 210720.8 158331.1 173848.6 203482.6 241129.8 242838.3 159330.6 306266.1 170896.7 171491.7 328638.7 170162.7 142702.5 273168.8 176816.1 204355.3 253476.2 146461.9 168078.4 264537.1 293037.9 253231.1 170895.6 227698.1 155759.7 195122.1
Histamine-trifluoromethyltoluide 13878.93 14609.76 13895.44 14219.04 13054.67 14538.28 12749.33 13052.86 14420.56 14956.91 13660.38 15074.1 13629.83 16069.1 16135.01 16802.1 16056.89 14073.05 15707.47 13882.64 15330.72 17549.98 19829.24 15983.39 17430.43 17108.76 15813.78 15897.16 20213.81 14314.19 17499.3 16845.8 15180.67 13317.44 13556.94 16057.02 15981.46 16074.64 14733.07 13540.64 14235.1 16724.15 13016.03 12642.68 12454.47 14814.23 13522.17 13266.68 13502.08 12946.18 12618.83 12562.24 12837.72 13630.48 15018.99 14030.8 14437.34 14447.75 13690.62 15365.07 14875.51 13368.64 11424.32 14736.3 14627.26 13011.06 15327.03 17382.04 16517.7 12943.26 17819.53 14318.12 13567.63 15830.4 14302.76 14973.62 16294.18 15006.01 15093.95 14134.93 14407.48 13574.59 14482.11 13567.56 16815.98 14494.85 13858.69 12472.8 11646.63 11663.84 12369.45 12253.87 14019.73 15356.4 16069.57 15821.91 14904.04 15094.67 17770.01 14419.36 17947.22 14472.77 14328.07 16564.57 14299.87 15703.91 16916.19 16959.12 16179.15 21344.49 12957.39 14726.49 13402.15
Glycochenodeoxycholic acid_3 60799.44 127783.1 204384.1 147755.6 89286.43 500199.1 175911.4 181138.3 262737.4 241191.4 86320.97 87548.75 218485 146411.4 54400.24 2013297 787131.5 450022.8 321159.7 54524.27 219755.9 114921.3 345578.8 420470.1 56095.6 429124.6 174645.3 187806.1 97201.76 97577.43 113294.9 524666.6 317633.5 270565.3 284710.9 29521.55 1069218 1697695 249806.1 67450.49 161047.4 2399736 818247.2 105326 172897.5 388291 142023 293732 1235531 198947.7 252600.8 481485.5 445010.3 34039.19 683156.1 80413.99 189848.2 229977.1 67459.98 571322.6 180686.1 58713.7 265324.8 795360.3 157043.8 168952.5 724722.8 118498.1 288673.6 192286.7 812800.2 260195.3 246801.3 204619.4 225733.8 346515 63514.68 272509.3 74275.69 393849.5 280064.5 96995.71 55857.15 1024935 175370.6 165442.5 188999.5 120773.5 68882.5 349444.9 437727.1 443626.5 304368.1 101904.4 152984.8 189123.2 70715.24 140623.4 148939.5 291494.6 302398.4 72314.4 134023.6 229395.1 125944.8 288980 113973.6 86766.13 93829.59 292219.8 152945.1 148011.6 147688.4
C18:2 AC 206556.8 307038.1 299704.9 206453.6 348935.2 320932.5 294950.8 259048.9 223413.4 256408.2 484961.7 201546.8 247954.6 221641.5 181181.1 221564.7 175928.3 278884.3 426890.9 507704.8 308900.6 161811.7 302461.9 227416.5 157773.4 226221.7 180007.9 258079.6 324046.9 442286.2 198686.4 341075.4 271003.5 283669.7 316293.7 187170 338426.3 281035.4 401132.2 376098.3 398389.3 414193.3 347871.6 457957.3 267396.6 186284.6 287746.3 284729.7 211381.8 308558 193663.8 308756.5 423636.9 277933.9 195299.4 192255.8 245948.9 311072.3 342709.2 445814.9 261890.1 417651.3 210750 112965.7 188841.8 245329.2 164666.9 113703.3 413112.5 213321.5 184361.6 258656.8 458398 342756.3 330098.5 470255.2 308117.4 246883.5 126346.7 197890.4 434892.5 349245 476128 216085.2 148768.5 263949.4 215225.5 223242.8 96869.17 250311.1 191562.5 314805.3 352387 300265.6 319421.3 467992.8 266295.1 354784.2 270699.5 219339.5 364042.4 517496.1 392612.7 318291.6 153822.1 293485.6 440003.2 179715 348247.9 164452.9 369179.4 257764.7 379155.5
Diethyl phthalate 105284.2 93752.41 101337 96788.23 100167.4 88057.91 93094.15 93246.57 102003 104280 85870.5 103614.2 94585.43 101322.4 104150.1 102083.8 119522 95021.08 92728.96 96228.98 105892.4 118230 112518 94963.64 100735.6 100598.3 98198.36 100379.2 104816.3 94788.92 104926.3 100102.6 97805.54 77512.88 72823.22 87209.88 90658.71 87340.32 81090.29 78801.83 82302.49 90558.3 75134.35 73825.99 79846.05 90259.04 89878.74 87588.65 83199.12 84807.22 78926.17 73988.87 74725.82 82463.37 91453.48 90188.46 87988.99 82537.79 87754.86 77898.22 94240.33 82898.11 82269.83 100620 86950.36 87964.7 86596.66 99071.6 89001.94 81846.07 87440.28 86192.39 90930.62 91346.21 85066.14 80429.72 118970 86561.03 76222.57 88936.65 78933.66 75826.47 81315.43 79691.08 94337.55 79392.34 79759.06 80709.52 75674.97 71730.58 72383.78 77334.6 89177.57 85013.5 125472 129729.1 109132.3 113033.7 111155.7 85750.61 130596.6 82065.07 83508.15 88002.95 82549.51 85378.03 123480.9 125282 114755.3 148881 79682.54 91081.89 85777.07
Benzene, 1,3-dimethoxy-5-methyl-2-[(1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]- 107553.6 100064.2 273823.3 38952.72 270582.1 23135.75 50655 87851.74 327979.3 499200.2 646424.8 72405.55 85545.77 154052.3 44319.49 19940.01 526165.5 126881.8 110432.9 222838.9 122700.4 122534.2 99386.89 117139.3 96470.83 35631.48 65898.45 39412.56 403979.8 24357.38 104547.7 198734.2 135851.2 183901.9 97265.58 54383.16 25896.71 123335.6 29116.85 17838.4 19507.03 123934.8 112493.5 28203.69 259837.6 27113.34 34909.04 93029.15 52620.98 61622.61 259188.5 85507.81 75894.2 109379.1 22926.71 55575.45 65154.61 330369.7 89906.92 65324.12 107703.9 52292.92 45734.48 34448.68 112763.7 324345.3 161794.4 78596.61 108900.4 217997.3 20043.67 53233.2 116097.9 197343.3 85846.97 75346.08 63191.38 63256.42 48267.52 84322.72 17452.79 75621.16 388780.4 91943.51 165980.1 62720.1 42765.39 335251.5 92185.03 56428.75 31052.8 25269.68 25655.41 87347.55 507719.9 264326.8 20506.01 59698.01 36752.33 68331.14 48085.23 23477.48 163563.2 75743.59 34669.44 79831.4 24522.27 54182.27 45372.88 53624.42 26285.85 42423.36 188706.8
6-Dehydrotestosterone glucuronide 1580289 1632487 5066971 230582.4 4852788 36942.09 565906.6 1121615 5571550 8619665 11476667 984902.8 1176341 2350156 445648.6 85799.99 9111559 1993120 1557264 3668815 1785345 1764949 1403920 1625764 1337154 329470.4 849698.1 452013 6422866 138605.6 1536612 2954858 1975592 2690767 1297175 674696.6 214068.9 1732502 275399.3 110604.6 144442.9 1705624 1505075 277854.7 3721939 236624.5 305233.9 1247260 669060.1 807842.3 3859534 1119162 1064701 1495192 216176.8 728197.6 704952.7 4985647 1300123 890017.2 1590275 677669.6 587863.8 296183.1 1638333 4738488 2360242 1018806 1392161 3165352 170566.5 635656.4 1477472 2799509 1089410 1020971 952904.8 766028.4 555230 1005958 104920.7 1062162 5567636 1252884 2341372 807055.5 536258.8 4848481 1251462 698036.2 325661.8 269359.7 258533.9 1356432 8595950 4175664 165891.2 918639.1 404246.5 958299.2 659563.5 255549.2 2537706 1104089 391345.3 1225295 216270.3 813008.4 638028.8 695276.3 280658.6 549990.7 3055215
Biliverdin 56331.43 150667.6 126544.7 183867 278453.7 1338796 339181 511080.1 96407.88 242695.1 1269601 181948.3 404636.4 206474.8 146972.3 225796.1 52154.69 156587.3 413176.2 1298839 533287.2 216358.3 290949.8 211291.8 371692.6 173585.3 130406.5 110181.9 363124.9 599312.2 154093.5 297421.9 178272.3 240838.7 922254.5 245183.6 183992.1 190823.3 94226.91 372869.5 140860 44339.95 177222.2 105152 208978.9 136050 52170.28 124608.4 178207.8 107232.4 111839.6 401742.9 211381.7 82926.44 176334.7 96045.61 213742.9 99704.06 93532.5 74885.69 141634.4 270021.4 412337.7 137442.8 74449.03 144294.1 45722.59 107520.8 160397.9 103604.1 175604.9 225464.9 83672.23 139208.6 186674.2 384680.3 529008.5 91758.89 210283.3 85899.8 198310.1 76725.48 485140.6 353135.3 50513.44 122610.7 107056.6 153879.9 240408.8 250283.6 556291.1 300850.2 632689.4 801587.8 299762 256685.3 235137.7 487466.9 290869 347857.3 48639.43 548714.8 32863.79 563542.4 847614 446466.2 110976.1 260854.5 306060.2 634414.5 611400.8 200399.6 406262.1
5?-CHOLANIC ACID-3?_ 6?_7?-TRIOL_2 13120.67 13742.77 70335.94 14585.14 10481.93 26369.27 32827.39 28153.31 46918.41 7473.92 70797.47 13340.46 40268.53 22671.5 10485.85 21915.65 18430.64 31895.23 209090.6 41866.85 113937.9 27732.78 16881.52 17423.41 7882.075 9922.273 13786.07 284954 221227.6 15187.45 16673.4 19372.9 17756.03 26523.08 24132.24 11417.34 130316.4 32757.26 76429.23 16865.37 18544.55 20759.63 12555.85 46702.2 49315.68 326382.1 297377.4 15135.53 11301.83 8041.839 12879.97 7021.194 12606.73 11899.32 27959.14 12012.6 325619.9 62404.81 8860.593 8339.018 7852.291 18690.7 22000.73 1402146 12647.38 61763.99 14658.58 17807.66 325574.3 54292.49 24337.21 11103.03 296896.2 42160.8 18212.31 12084.86 23564.09 45019.36 11318.77 282158.4 10715.79 13863.46 134201.4 13235.49 13919.96 14791.62 14100.4 26437.33 14938.58 11885.23 23335.38 19063.58 174595.5 10940.21 19883.47 265909.5 11310.61 18029.77 55838.63 86831.03 10613.43 10019.32 47428.04 17214.9 17449.75 13909.43 15462.04 11375.65 9786.586 28775.7 13949.1 23200.77 27368.74
Glycochenodeoxycholic acid_4 59883.86 8995.044 241439.1 7466 11137.52 29808.53 27451.54 146629.3 113959.3 93218.55 20462.56 10902.57 118945 27418.29 42976.42 1099.27 16643.93 465363.9 26664.2 46577.78 24499.51 23886.78 37365.2 194272.1 39288.81 9430.555 35081.39 21858.84 20985.03 17995.85 4306.494 28126.71 64966.49 60314.76 205391.6 734.756 1501.902 23223.69 22497.01 1878.597 1757.219 90405.49 164472.5 4828.429 120266.9 2949.746 18759.77 38912.36 23011.94 11667.89 38595.12 39153.4 283171 6326.402 2967.185 70546.11 32232.28 13330.69 21655.23 191444.6 55938.41 10409.54 14956.6 7787.826 44744.13 168322.4 35522.74 14417.21 20958.44 5502.85 461.8882 14530.53 24495.76 7205.473 327713.9 243237.8 7928.764 5545.708 15601.88 9121.527 136770.6 14670.35 24860.78 3517.305 16893.03 319510.7 8205.918 105340.5 4531.069 23665.17 41354 15349.05 6955.302 23415.91 17130.7 34520.45 103249.7 14224.81 31242.71 458424.6 42092.38 30987.73 120018.5 201379.6 33119.53 58398.49 9071 2905.601 146765.5 9750.603 28323.96 320748.1 157893.2
Dinor-12-oxophytodienoic acid_3 19407.23 19345.28 17665.39 22676.98 25268.45 22228.23 23640.23 21686.47 23542.24 18593.4 21485.45 24391.87 26275.83 20699.34 18198.35 20649.2 21196.41 18799.23 17984.86 17496.15 24204.97 20806.37 20909.4 30339.3 16821.35 23982.94 16198.91 18373.99 26314.03 18010.56 22912.99 15482.89 17221.96 24367.62 22869.1 26589.78 27923.48 27246.23 23427.1 32266.31 36374.29 23635.38 27228 33887.13 24457.71 26093.59 36262.64 29804.35 30259.35 23585.4 29039.14 22867.45 24885.02 27814.16 23689.05 21820.85 29038.08 19256.97 23374.41 18409.54 22017.6 30743.37 25241.58 20984.41 19564.9 22829.55 23045.52 22717.66 24630.27 44769.61 22302.07 26697.29 35538.08 28826.83 24676.32 21530.67 17914.69 33621.43 23727.67 21022.64 18749.68 28500.67 20825.5 24741.31 24221.11 21743.13 26415.7 20817.7 24794.45 18310.99 23446.49 24025.18 14891.81 11905.52 19599.95 17259.53 17303.2 28158.64 20273.55 13930.59 15782.27 14479.12 13851.41 20131.13 14767.44 14511.8 17459.06 14268.05 14009.29 17709.74 18336.26 16172.7 13969.08
C16:0 AC (L-Palmitoylcarnitine)_2 20201.27 14144.32 15353.87 12221.16 31777.83 24420.85 21676.73 18899.21 15627.43 14785.37 29954.72 15244.25 16707.71 18399.67 12535.2 12682.04 11580.05 20337.87 30507.09 24600.2 27994.92 15212.12 18705.16 20497.16 11162.16 20053.02 12435.47 17883.79 10574.45 30537.79 19212.22 26731.79 28699.64 19139.24 20157.12 9505.601 26244.49 18551.61 28796.46 28088.44 19194.8 25900.55 23483.67 22844.25 17139.06 12228.96 25975.02 17760.93 16364.98 23279.73 16645.42 20296.36 26908.28 18393.51 13590.12 11403.94 10532.15 20472.51 29408.75 26628.76 14471.61 31793.12 12686.21 8881.043 10553.09 12778.38 9706.589 6687.871 16851.47 15223.53 10594.06 16001.97 40798.28 23278.49 31989.17 26190.7 16523.17 10500.16 8889.955 19155.52 33687.85 20292.57 17193 15911.06 12591.92 24409.17 16085.18 12655.74 6974.777 20537.07 14744.5 20384.74 23910.6 25556.1 28566.71 12597.31 22146.78 27370.85 8346.854 14559.02 23062.85 41924.05 27804.38 19340.6 8925.608 19604.95 21006.6 9482.907 24162.71 9973.249 36403.07 17880.85 24597.05
Sphinganine 390970.3 368144.6 357167.1 342896.8 344876.9 335351 465872 299841.3 392668.2 295683.1 331048.5 372019.6 311926.6 337647.8 351833.7 408737.2 475370.5 353693.3 335202.1 338652 414645 452870.8 416823.2 330129.8 355855.2 392694.4 433377.2 477106.6 380940.5 335995.1 358255.6 353474 354235.9 398323.6 306828.7 319077.2 329410.2 369529.8 361686.7 348346.5 380023.1 348701.3 357490.6 339132 382451.9 330494.2 345769.3 348533.5 366898.3 380887.6 315307.9 371335.7 368520.1 320388.3 326366 343618.6 311514.2 358077.4 377673.6 344590.3 291180.5 321272.2 303014.6 649972.1 352539.1 319642.1 312063.3 409175.2 363392.3 326825.4 352065 300382.4 335958.2 355711.1 332357.2 349510.9 783447.7 304972.7 325906.6 379666.4 331462.9 298569.6 314332.7 364445.1 407083.4 410064.5 355957 309181.3 247722.3 293403.3 299502.5 297644.2 357198.1 346651.8 1141449 924764 766267.3 974503.2 394618.2 356910.5 1038517 393443.4 431568.9 415105.8 297770 349652.7 857980.3 822262.4 810678.9 347731.3 369737.8 382886.3 309694
Palmitoyl-EA 811304.7 731978.1 693964.3 728829.7 679083.9 662316.3 867322.4 533488.1 739727.9 568490.1 608722.8 811091 667525.4 725980 787244.1 751970.6 933442.7 698021.2 712099.8 670811.1 757665.1 957966.6 893077.5 734390.6 770520.5 830500.8 803476.1 996332 833574.3 689721.4 779438.4 778201.2 778934.8 859039.9 602598.8 668914.7 651005.5 734425 739865.7 742497.9 804801.1 706619.7 707631.1 660156.8 775098.4 650734 761766.6 738762.5 750911.3 836262.3 675549.7 708607.2 792055.5 629755.6 695333.3 692087.2 678195.8 695108.8 709503.3 616605.9 559851.2 613058.9 562664.8 853418.8 644421.1 534458.5 512754.5 672483.6 615662 510330.8 495679.6 532141.9 527312.8 610650.7 620995.6 588768.5 1317344 516710.8 545304 668096 622594.6 530693.4 558268.5 606190.5 657887.7 740439.6 605633.2 477561 482723.6 542711.4 557018 476213.8 633461.3 677463 1652798 1621462 1372330 1542666 710481.1 657895.1 1704576 727270.5 862180.8 831338.1 575908.2 642744.3 1483244 1530198 1372867 355418.4 608257.2 724503.3 563776.9
Eprosartan_2 12979.31 11376.77 14512.45 10289.32 9476.751 8431.01 9288.43 6936.437 13313.79 8978.607 12699.55 9476.417 9776.843 8770.413 10579.46 11080.16 8003.591 10526.51 10437.06 9789.1 12862.47 14771.85 15380.65 10040.55 13056.66 12324.39 8709.103 10528.02 11617.99 11252.79 10708.95 9676.817 9785.072 3241.192 13964.6 14094.76 8902.875 17931.71 8111.861 10536.31 6780.363 8035.5 8480.264 4065.989 3070.28 8611.256 8829.981 7765.245 8638.324 7100.502 5591.781 5627.429 7966.344 9277.064 11547.6 8720.256 9940.092 8962.671 8071.556 9137.458 12900.61 8359.023 8858.921 10101.81 9769.177 9810.819 10753.85 10443.76 9623.869 7264.83 10638.8 10750.08 7437.011 8136.291 8228.729 7268.88 9392.43 8936.345 8339.713 6555.009 10113.99 9354.516 10343.47 9017.375 10543.36 6160.983 10853.86 9367.455 9828.301 9613.684 8790.63 10621.69 10556.97 12260.72 7934.494 9808.302 8562.223 8551.278 10868.38 10798.92 12878.63 7526.421 8926.03 10739.03 10782.58 12095.22 12239.1 10677.59 9854.53 6647.824 9522.338 6545.672 9214.238
.alpha.-Asarone 310733.2 265840.3 444310.8 521517.8 341761.1 474989 387834.3 709336.9 521660.6 539194.7 265821.8 949493.6 1035609 728736.6 412046.1 417276 291416.4 703783.1 655382.3 374042.5 566498.9 663644.3 457325.4 1111087 433784.1 1161558 468823.3 749267.8 317723.7 304436.8 1323059 557876.4 473191.1 455341 584828.6 557309.4 593382 369982.8 629547.2 539103.8 267290.1 458180.1 945028.4 499343.6 412976.4 565492.8 567837.9 216514.3 218767.8 335858.8 993335.8 464357.3 502313.3 216740.1 590519.3 408457.2 575572 216901.7 421196.6 798977.8 265254.5 393135.2 491217.4 343445.2 327895.8 460608.8 432727.7 303618.7 321551.4 473923.1 394480.7 299877.7 893518.6 664690.6 452773.5 607328 344757.5 541890.5 428972.7 420784.5 1077228 252286.8 311241.1 440651.9 357257.5 598354.6 195345.6 312128.3 549847.8 322918.7 326339.8 434698 516647.7 729892.4 236977.6 271352.4 635916 378577.6 239669.8 498132.6 255091.7 424451 476490.5 329884.3 417554.6 396359.9 181074.9 252731.4 314921 329374.3 503583.7 518071.9 476750.3
Sabinene 6498.026 12435.66 9862.861 14235.85 9541.978 9711.471 10270.86 8968.704 11006.88 9460.03 10317.33 13505.51 6120.91 8399.355 10955.95 12142.17 12713.15 11675.69 11253.69 10568.71 11774.44 12260.43 11952.68 9138.997 10040.25 13667.55 10266.19 11691.34 12838.26 15834.52 10619.72 9718.771 9502.682 10065.03 9209.225 10419.09 17928.46 12065.83 10834.34 16277.62 14318.45 10169.05 8866.696 18098.28 11518.65 13150.57 15683.81 12533.66 10616.19 10407.05 15617.84 9604.803 10437.22 11412.59 13385.21 7720.662 8966.641 7778.232 14393.62 9959.19 7797.845 15962.96 15144.43 11739.65 7829.093 12691.89 11983.6 9039.024 9511.214 13629.33 12853.59 10315.99 18009.07 13106.03 11412.09 12197.61 18056.08 15713.12 11220.35 11433.39 13429.1 10905.2 10855.04 13939.76 12037.08 12446.51 12735.87 10725.12 13235.77 9220.324 11407.2 10362.55 12087.43 11550.94 8039.005 7866.881 11106.82 12296.53 12931.66 10658.42 6397.255 10650.08 11529.46 11351.97 12511.68 8282.857 8972.801 6889.404 8942.026 12764.3 11854.11 11681.8 12230.24
Piperine 793952.6 102834.3 389887.3 1551366 269723 1659852 512930.1 563240.8 1084271 378649.9 291555.9 768214.2 910270.9 332497.5 726503.5 152782.5 416214.1 660029.9 980264.5 178326.7 416230.4 814024.6 342531.3 1146419 262011.7 1658785 200966.5 727034 2358245 4146755 2390849 350009.2 1779664 442049.6 435444.4 134668.2 336378.1 1475019 1146260 184352.8 146048.7 184950.7 484496.4 650394.5 468632.9 515869.8 1597281 649939.1 893225.9 500312.2 293212.5 837475.5 554083.9 353696.8 408983.4 188994.1 837657.1 2522784 589475.2 293395.9 724627.8 245725.5 1898972 3585468 117140.6 401622.4 776974.7 147088.6 979832.9 848521 309007.3 149688 2072827 1372913 241700.7 197524 207359.3 406547.3 158922.6 940164.8 268507.2 362364.4 728159.1 784640.9 77026.03 534579.2 202777.1 414694.8 249903.3 1050389 1487074 43806.66 170110 1347212 940883.9 1945798 274922.3 191326.9 741641.9 628978.9 693235.3 88389.35 618506.7 1409351 220086 378540.8 265616.6 1498407 309023.4 673619.4 5496981 1203741 2485206
Monoethyl phthalate 31597.91 24673.77 25171.99 27420.64 25344.84 22616.68 24932.42 23511.68 26760.59 25877.64 20795.33 27055.6 23438.57 26512.42 27212.68 26011.63 28151.46 22675.44 22771.68 24703.5 26764.34 31400.29 31634.07 23704.04 28403.83 28537.72 25745.43 27244.92 25633.47 24431.52 30004.61 26847.3 26065.16 21009.87 20499.3 22085.81 24750.6 25526.21 25488.5 21559.1 22236.93 23024.81 21600.1 21199.13 21284.81 24259.34 26840.67 24105.85 24390.55 24654.54 22649.01 21112.46 20942.05 23227.74 25270.67 24580.61 24013.1 22368 24451.68 21090.13 25293.06 23270.83 23253.02 25918.13 24737.61 23909.67 24134.7 26906.64 24662.38 21578.44 24885.08 24133.98 25393.92 26625.12 22506.1 21150.12 26209.54 24771.37 20819.11 25219.28 21579.66 22426.15 23022.3 23186.11 25717.8 24068.49 23437.23 23467.91 22451.24 21703.02 20614.61 22021.71 23936.51 22568.85 25419.46 27683.32 24752.04 24104.09 32618.03 23387.8 29388.99 23332 23114.4 24275.57 22853.94 23136.55 27953.13 28499.68 25044 38675.19 19721.9 23869.12 22642.31
3,4',5-Trismethoxybenzophenone 85451.11 77749.24 79631.84 80092.01 80858.07 73641.16 74201.89 71353.34 81116.71 84476.34 65998.92 85371.71 75871.42 83991.48 83603.79 85147.96 88125.17 74188.54 74780.86 73980.15 82570.59 95333.39 95520.06 76774.6 82711.99 84247.05 78904.58 81034.67 79941.54 73577.74 87331.99 77803.38 80366.97 67241.08 57974.07 73303.46 75180.92 76644.17 73289.66 69162.64 68433.91 75796.19 64158.65 64993.63 67968.28 73814.06 78834.3 75389.62 74917.73 73006 66512.29 66626.18 67544.72 74571.56 76720.97 75641.71 71882.34 70015.21 75073.18 65527.57 78475.67 69602.43 70438.4 80281.26 75591.09 69317.3 73108.27 85732.53 73149.88 67095.09 76328.55 72778.06 75760.94 76428.8 69157.85 66145.04 71426.86 73240.18 65516.55 73832.5 66373.69 64255.11 67290.17 68513.87 80107.99 67865.8 69152.68 69865.01 66063.96 65758.68 60061.83 64666.78 70325.72 71747.99 71535.79 76280 66596.34 72234.23 94340.42 71285.03 82555.88 71740.81 72623.84 74640.03 70056.07 73505.12 77077.18 77795.82 69874.95 122262.1 67315.56 72416.54 68653.98
4-Methylumbelliferyl heptanoate 58923.95 39647.83 51979.95 31916.62 66274.21 70304.96 52520.88 57427.66 44593.1 37589.27 61039.08 38208.49 61677.9 54472.52 54973.59 40610.15 47300.57 69432.97 59425.36 51526.8 43881.44 49107.38 58905.23 63488.07 50810.15 70213.97 58077.35 42193.58 46453.97 39390.43 33944.64 86274.91 67869.09 56860.41 65709.17 41398.38 43061.2 36198.22 21891.74 57472.17 53392.65 52477.69 43832.37 55668.44 44575.88 38587.64 39484.53 72640.31 40760.34 47989.46 48554.5 56432.62 67977.07 36717.15 41918.77 51628.51 44430.35 36683.67 51985.6 64001.52 49160.59 65236.18 53444.57 25248.78 40068.69 54908.75 41763.22 54386.94 38403.3 31093.24 28261.05 60357.25 41208.75 35117.26 54350.56 68057.65 87778.96 39197.11 65505.29 36461.65 58217.91 46568.17 53274.77 52042.94 52435.09 52350.76 41951.84 38298.85 38611.51 54738.18 66098.95 55798.78 44965.17 49379.81 64043.06 49656.28 38323.84 58307.61 52032.85 45499.21 39670.13 52296.3 52349.12 83359.47 63841.7 52504.9 40091.9 31387.89 58260.46 57559.66 56745.42 53654.26 71091.78
C14:2 AC 170879.1 287145.8 116171.9 115015.6 456661.7 216081.2 236866.6 214821.1 205186.9 75236.76 303858.6 109268.1 228683.5 114719.7 89370.62 138031.6 103409.6 181404.5 161971.9 153720.2 191971.9 102438.6 137273 204073 54208.31 208309.2 92225.29 125125 308140 108498.8 198069.1 114913.4 94284.01 154653.2 149989 52455.27 300367.1 276290 174352.5 391506.8 245558.3 117243.7 224823.1 314377.2 151215.5 148881.6 152919.2 430234.7 356802.2 96185.61 267914 185928.9 179609.1 251400 117989.1 139422.1 200401 66916.62 520822 122325.4 164045.6 189221 146131.7 107145.9 66249.68 147097.5 210732.6 90297.93 159888.3 204830.2 91979.54 204028.3 283018.9 131461.4 106127.2 185667.3 208333 208282 191332.4 189835.1 158533.7 359147.3 129254 490128.7 119007.4 147063.4 315450.5 91066.13 63201.65 146556.6 218116.1 280694.7 224267.1 301020.3 402357.2 235950.4 209437.4 354214.4 217397.1 139142.3 69522.72 210450 168095.9 246256.2 128068.7 141408.1 174418.9 37469.2 191430.5 93470.29 267982.6 153975.7 177436.5
Ectoine; CE10; WQXNXVUDBPYKBA-YFKPBYRVSA-N 23148.63 22279.25 21800.41 21760.94 23542.78 20104.7 20645.83 19982.64 21767.25 22846.9 17831.42 23104.84 20929.35 22864.94 23940.96 22090.27 24314.59 19588.32 19944.95 21133.92 22473 26512.92 24995.42 20437.29 22662.78 22616.86 21356.76 21994.7 21736.36 20688.09 22759.1 21417.13 22226.55 18179.13 17050.48 20562.08 20672.87 20826.5 19504.25 18758.97 19125.87 20819.66 17460.73 17657.68 18544.72 18643.99 20157.56 20040.92 19191.88 20408.75 17788.18 17544.6 17180.21 18967.78 20043.67 19710.86 20112.69 19021.24 19934.22 17463.62 20700.32 18371.32 17411.98 20661.9 19487.91 18433.63 18937.87 23495.73 19338.41 17172.8 19976.37 18637.39 19087.95 19969.09 19087.79 17473.62 17292.22 19610.35 18109.08 19392.67 17634.87 18188.5 18933.62 18913.49 22128.58 18549.39 18787.84 18332.33 17833.82 17126.82 16348.92 17225.02 19136.85 18913.71 18696.05 19050.7 16472.7 15942.16 25374.77 18038.87 17709.98 17758.21 18221.48 19067.35 18809.28 18972.09 17800.76 18319.55 17368.08 35319.49 18053.06 20288.46 18803.61
C12:1 AC 161182.5 143198.8 107204 70021.32 402196.1 272282.5 169645.4 167566.4 154953.4 58772.41 296671 75961.14 149774.5 129063.7 94047.21 130435.2 129360.8 157230.4 175142.9 152757.8 146246.6 115971.9 131032.3 148564.2 64515.81 198300.5 101459.2 122241 332419.9 129174.8 187493.5 101542.6 89471.07 134720 121332.5 97852.81 248864.9 202569.1 196446.5 208568.7 179700.8 137426.5 194345.9 195000.6 141312.5 198600.2 92133.44 204181.7 249503.2 87813.55 188527.6 212234.9 199687.2 202141 141155.2 154750.6 220024.4 73156.97 369767.9 149490.8 178931.3 133462.1 197612.1 117286.3 86628.06 140149.7 240737 110247.9 201446.9 208196.4 116138.9 178972.3 168820.7 131672.2 119399.1 198447.9 186417 124483.8 152316.5 194002.1 109903.6 278854 104081.6 299673.9 142504.3 127878.3 159737.1 113824.6 130171.9 159271.5 293343.3 343249.4 266388.1 278289.3 403287.4 222844.6 173117.4 390050.4 252704.3 197658.6 83318.43 174787.9 168054.8 205574.4 143375.5 151347.6 134807.6 73422.31 228736.1 141852.8 334035.4 143021.2 180176.3
Diethyl ethylphosphonate 10487.92 9810.258 10520.93 3332517 10414.1 8532.728 74370.54 23253.97 10280.36 8399.77 7722.683 1468719 8172.423 10156.28 10329.5 20303.72 773417.1 14877.96 8644.198 8254.935 9324.465 10479.4 10206.11 8300.774 9093.646 9164.229 10200.88 11966 8958.065 8868.014 1300774 8851.958 8878.693 8934.627 8241.925 9283.222 10102.01 10240.98 9079.896 8393.16 8122.186 9539.305 7204.664 7396.914 8016.647 8766.844 9349.913 444210.4 9509.284 8939.404 8806.793 8577.155 8043.422 8588.325 9754.774 9770.646 8916.663 8908.846 10240.18 8765.08 10453.42 8925.109 8975.903 8714.236 8742.23 7972.896 8752.774 10791.66 8588.942 5252168 10121.6 8664.327 8536.338 8771.452 8116.133 8170.438 13270.1 5446338 9246.337 9534.909 7589.839 127275.4 7677.907 7995.073 10253.31 7866.815 8015.766 7767.523 7933.087 7458.973 6581.615 7595.095 7251.164 7215.302 11861.29 12803.52 11200.65 10918.62 10538.83 7891.63 12507.13 8337.571 8341.487 8130.208 8189.005 8183.357 1340285 14633.31 11886.74 13320.94 7024.726 9355.136 7446.172
C11:0 AC 64876.96 65893.34 34632.08 22637.79 58885.58 36123.05 41805.56 46532.55 44243.05 18613.89 47792.71 37779.45 54439 31478.92 30492.43 36220.68 18032.06 38462.07 30555.74 37335 34768.7 38261.08 28894.04 60587.27 28402.99 193089.9 28923.42 40103.07 67171.88 19654.42 75427.67 28039.46 35195.11 66767.3 36134.25 34997.82 63294.77 58360.13 49450.65 42718.86 25443.58 41642.74 58356.87 37683.65 37778.37 59977.29 25839.21 48905.78 51979.51 23985.07 43554.2 35531.08 43705.38 34629.82 42163.76 45037.61 26998.3 14618.14 115950.7 23517.87 43195.87 25745.5 50604.09 31940.73 20872.82 28395.05 54698.12 22910.54 30856.13 87131.95 41116.56 43054.84 32131.84 32267.24 23910.65 39461.44 31158.16 31510.11 59645.28 48589.15 23164.19 54429.7 23745.94 71861.28 31879.88 29582.77 71751 26092.91 33038.73 42839.66 42433.34 61672.88 41056.82 66769.97 65374.01 29109.04 33383.3 72838.46 26004.37 39238.64 13895.38 36365.64 18523.69 67743.83 51275.54 30150.12 24797.27 17927.28 38199.86 42144.86 50055.82 45139.11 14453.04
3-(3,4,5-Trimethoxyphenyl)propanoic acid 492484 696604.5 248414.8 1405920 583629.3 4549110 719678.8 2359041 254168.9 6155515 546882.6 1090092 7388872 164366.7 1011612 1727531 1654625 1187625 381197.3 775131.4 1555399 1473116 896642.7 6167711 1659287 2758840 1678895 2247501 1091575 4266630 4909697 163497.3 1748448 2305646 2105782 3834634 1610124 861260.6 3320810 294424.7 489681.8 1458390 5085850 271177.1 495093.5 1749082 2762860 181853 786736 902831.2 1077401 3581732 1335443 371755.1 1548287 1613619 3870610 125928.6 1365767 1516693 370071.5 267682.4 2068607 699545.4 706028.6 157889.6 554930.1 405051.1 1117497 3138064 821252.6 1156109 4359058 3276666 463580.7 1405402 611757.2 1345283 678475.1 889634.6 2066161 629963.1 701187.9 943692.4 656061 1095066 368405.2 305585.9 1690612 814702.3 3144246 1632499 1248652 1259726 611942.1 402976.5 995174.2 967801.9 1753524 424300.5 301357.9 1921528 825769.9 665844.5 841175.2 373760.8 315388.1 1721425 678308.5 1419191 4258427 1686432 1098507
Isopropyl 4-hydroxybenzoate 525552.8 811365.2 213697.8 1716578 660685.3 5553631 833532.2 2882753 221037.1 7383699 625745.3 1292474 8851016 104027.2 1187677 2073542 2021718 1410079 403926.1 900646.5 1871664 1767712 1048276 7342691 2035126 3397679 2013696 2766868 1307545 5181929 5908714 103390.5 2105943 2926833 2644010 4817840 1970111 1012186 4172626 267548.9 534148.1 1787939 6476175 250530.3 550605.5 2193679 3516580 102905.7 935524 1099046 1334098 4627681 1682539 366630 1961933 1996452 4932313 40905.41 1688877 1911109 342042.4 231335.4 2629216 802598.6 775101.8 113943.7 614767.8 411436 1315922 3796971 939286.6 1390712 5234666 3890370 494306.5 1702809 658137.8 1627212 792368.3 1040214 2526191 726542.1 811708.2 1119532 740126.5 1290204 385094.9 313920.8 2047835 961610.4 3769719 1963179 1507855 1501301 647337.7 374589 1155176 1110865 2111047 450750.3 244578.3 2336700 979294.9 733377.3 987121.1 390073.9 272198 2043223 751244.7 1675845 5112842 2047578 1329828
21-Hydroxy-5beta-pregnane-3,11,20-trione_2 49412.02 59782.08 80899.35 36272.36 71694.22 90398.76 68774.02 52321.1 66904.74 40062.24 67252.46 33462.91 54642.9 64292.64 54894.67 63939.13 44740.67 65937.83 67249.25 61328.06 52133.56 41730.12 71463.44 45930.18 58711.98 44890.62 72336.95 56731.86 97412.09 66065.77 125803.2 65175.97 45315.72 65840.15 63947.52 64777.78 43842.94 50752.61 57585.39 66722.32 59255.31 55803.94 61479.67 66882.22 72367.01 63381.51 136707.7 66534.03 47298.81 50361.19 70346.74 93342.23 76340.21 31728.96 66875.7 48546.67 101745.1 57244.11 78150.98 77665.94 95194.59 64706.59 34450.41 52615.13 65003.78 76860.25 61879.26 40043.34 75984.06 112325.4 1490.727 43191.77 150440.7 149989.5 52356.06 72569.19 60648.64 57074.18 54218.61 64085.17 46647.24 63270.69 50036.24 74862.04 54569.06 36494.7 57201.33 72344.63 58413.83 53236.83 97734.71 86874.88 65706.21 83301.09 82610.63 85089.92 38574.39 74421.64 92707.53 59546.09 105694 77470.75 70855.43 54565.59 57180.33 99551.19 48456.28 28804.11 71213.54 43178.58 98491.88 43998.81 56861.43
Sorbic acid_2 1003.915 1019.039 959.4733 1029.954 1033.483 813.0551 898.6641 950.5328 980.5897 1066.37 711.7204 863.6683 737.487 848.9557 833.1815 771.5892 872.997 701.301 709.8576 770.6698 855.053 923.8711 826.1979 738.5828 843.4875 807.9109 783.3488 789.3989 836.3675 893.4896 1005.97 856.3189 833.5883 13737.09 12668.49 14932.28 15793.77 13813.52 14383.78 13768.21 14045.47 14358.83 12653.4 12650.26 14284 14839.26 15063.25 15330.89 14763.41 17435.43 16093.1 14453.56 14006.8 14591.23 16740.34 16445.37 15789.01 14901.52 15785.39 14136.49 16225.01 14559.18 12962.35 11770.71 10634.62 9970.205 11143.34 12498.29 10668.1 9604.572 11149.02 10764.25 11049.56 11047.17 9640.132 9752.049 12090.67 11570.89 11666.3 13452.99 13402.43 12693.43 13813.62 12954.77 15067.83 12672.07 12143.62 12321.23 12654.11 11388.57 11539.17 10909.44 6794.491 7297.656 11353.96 11029.26 10456.35 10690.59 14355.18 9526.97 12291.15 8452.289 9748.441 9257.544 8822.92 8805.489 11095.83 11848.27 11168.91 16321.33 8863.341 9879.916 9423.034
2-Methylindoline 75055.58 109577.1 81724.72 38877.3 80077.32 51380.31 53443.18 76314.11 42617.28 46219.81 53705.87 56499.16 48405.37 98562.3 84760.97 70219.3 86000.53 43137.77 82769.03 82975.82 69438.1 58246.79 78203.37 55466.79 52432.65 66329.23 67703.33 53248.26 38431.83 74328.96 41191.93 85251.17 71548.37 76046.17 86579.86 69031.05 86184.32 81572.4 142254.4 37316.87 69436.74 89061.54 78103.81 61916.34 59986.52 77571.28 88771.11 78225.24 60151.76 106213.3 50729.04 51580.81 101769.9 93709.48 78221.01 62499.45 45376.05 99193.66 68870.86 78378.52 85687.13 80933.8 96658.69 32789.79 50365.37 39631.47 38136.83 40486.06 54474.06 60758 50608.68 41561.75 57180.04 64807.6 68892.93 39677.24 65864.69 26398.26 19167.17 53848.92 37263.02 68269.33 65109.5 30270.63 40701.03 43119.33 80325.5 50841.18 24485.4 42754.08 25407.56 39776.4 53031.02 32172.76 40582.97 36145.86 21385.56 24332.71 41262.94 69389.85 51895.33 92507.39 133982.9 62429.13 54487.12 44175.94 99719.73 57008.5 45572.3 51006.8 61588.04 67164.74 90956.31
5'-Methylthioadenosine 26926.06 16917.01 20597.29 14063.36 17460.1 15288.14 35908.71 22083 25488.72 21280.29 16337.19 12007.71 11020.67 20984.39 22429.65 16684.1 24067.18 19125.92 18729.09 19381.82 21604.53 26292.19 19387.01 14595.39 17933.59 18360.51 29514.9 24966.97 27898.51 16808.5 19106.66 18595.12 18503.79 41380.9 27443.83 27310.95 30057.42 37287.59 23641.53 35950.74 30153.96 29967.84 31314.82 30978.35 40667.53 38170.67 28682.12 32246.07 43173.92 35089.43 33300.14 33324.42 42783.98 40871.92 32932.17 48714.01 40288.43 33595.17 47909.91 28454.97 40604.71 34418.79 38067.87 32197.51 32694.16 25623.47 28624.55 39034.12 38368.26 30058.09 33034.72 24364.66 28293.8 25424.88 26197.28 24531.82 14263.51 20908.54 35018.59 40257.14 25917.92 23307.99 22637.41 34068.71 33108.12 41899.73 39711.66 29830.39 25329.61 29106.53 29711.12 27316.82 28260.07 33677.96 21670.97 24045.65 21056.85 18155.23 33844.74 29456.71 25186.43 35807.78 46050.81 38310.2 42576.49 32152.3 26728.31 25515.26 23641.93 22088.48 34601.21 36474.56 41969.34
Isatin 22729.9 49364.81 45368.05 53359.47 22235.09 19129.57 22917.42 20771.25 54338.92 37776.63 9987.429 53669.36 42081.71 24472.34 36468.74 23551.28 60354.47 54974.58 23972.36 25020.85 29174.96 32112.52 47349.89 57493.76 18111.56 36604.4 35400.51 74254.97 22799.37 22037.66 90723.02 32111.6 64697.84 35400.28 38186.8 93859.85 33686.91 30269.25 49517.6 47281.74 41472.93 23454.11 23596.48 32069.57 56964.15 50235.23 77638.02 38280.45 19313.02 40202.97 16323.49 16924.77 40608.68 13597.65 36760.38 24978.02 27987.67 29559.79 22953.47 41069.82 46172.26 40091.4 32830.62 33373.83 54628.92 54197.87 88677.32 56938.91 50009.94 31702.95 28337.34 58125.53 47912.49 39843.05 73511.21 63071.78 22402.4 46638.93 30101.72 35093.87 115473.3 21931.63 42180.9 18293.93 37473.8 76750 46629.51 87676.42 69292.91 44523.33 43420.76 7697.25 17100.26 103262 41506.17 77781.11 166309.1 25927.68 37998.53 71192.89 132623.1 60037.01 67941.75 46223.83 97867.81 146381.6 97351.87 200983.7 64919.41 109270.6 61328.26 176881.9 38348.61
3-Hydroxybiphenyl 12961.11 14876.14 11340.51 12701.48 13971.66 8372.68 10340.86 7323.607 9486.597 8556.067 7955.053 10426.87 8407.374 10326.5 11660.35 12426.14 15142.63 8985.368 8016.145 8406.58 10945.57 11012.14 12289.59 8406.005 9315.479 10473.93 9497.24 12612.46 8220.159 7393.411 9196.186 9228.604 9308.859 10043.96 7903.595 11732.81 11560.9 9789.076 10022.55 7844.851 9113.755 6963.705 6476.648 8891.299 9875.88 9799.934 9926.223 9849.06 9788.093 8723.332 9312.769 6943.602 13375.76 9028.62 9127.47 9469.987 7466.957 8735.021 7047.715 11595.31 12108.85 9171.886 9423.561 13874.61 13995.89 11539.42 15285.67 18347.8 12404.96 12922.93 14368.9 11484.89 12768.51 12519.09 11376.01 11039.28 18402.42 14311.18 10935.36 17665.81 14401.37 13697.9 12248.6 11676.45 18567.55 11356.84 17043.66 14879.91 11454.13 9623.092 8948.078 11156.49 26241.75 24485.74 30204.93 25815.05 26446.94 24608.29 19750.54 20330.14 26987.52 27280.78 38520.86 29753.45 26400.63 28444.43 31243.36 30794.45 28491.99 21304.52 23339.98 35925.92 24861.08
Benthiavalicarb-isopropyl 19729.66 19314.51 17869.84 18272.76 19218.81 16914.64 19585.48 17166.63 20686.95 17188.19 18414.61 20829.09 16832.39 18788.73 18067.25 18641.82 19155.98 15653.46 15783.87 17198.14 18481.04 20927.26 20448.62 15908.71 18058.71 17501.48 15032.45 17621.75 17616.59 15530.13 17637.95 17000.63 17360.13 15544.25 14017.18 16095.27 15533.04 16070.66 15259.28 16342.03 14937.58 15374.65 13904.69 13323.87 15467.02 15905.51 17198.09 15653.24 16224.55 15498.7 14089.64 14774.52 15254.22 15232.87 16570.58 15779.69 15219.22 14376.82 12806.77 14312.7 16454.43 16162.02 14056.15 15273.22 16265.35 16041.72 17922.9 22207.19 18132.52 16119.03 17569.11 17280.99 17497.03 18645.71 16533.01 14443.18 14294.6 17966.4 16069.54 16683.26 16447.88 16809.1 15979.28 17070.77 19889.56 15801.75 18806.24 15934.35 16785.14 14882.27 14181.83 15909.78 14787.69 15209.08 13456.96 14522.91 13387.04 12723.86 16797.38 15308.83 14835.63 16437.04 18260.1 17457.2 17612.22 18197.64 14083.63 15523.02 15188.05 13948.56 17044.61 18820.42 16648.2
(4-Chlorophenyl)biguanide 134483.8 35111.06 24303.39 43911.31 46275.72 223048.8 61969.88 59500.63 20890.35 57359.64 38726.4 26469.37 37994.48 131613.4 264079.9 13415.36 57263.33 52471.74 124432.3 30272.21 104653 57517.8 41834.27 36499.08 209399.2 28094.12 29107.99 80598.81 72202.05 151264.9 22088.37 113461.6 97759.2 62037.24 38423.4 45048.71 16922.16 7547.513 20943.55 3821.622 4413.327 43549.94 24041.83 28351.63 43155.61 21442.62 22915.09 48602.94 8156.731 83293.55 72545.68 136590.9 23485.88 13361.93 18566.52 70164.12 41929.55 38325.32 39394.36 22364.27 12067.02 24760.84 20720.58 13295.96 67825.67 35929.08 14959.53 57073.47 88407.01 25076.39 12156.36 16303.92 29768 61314.53 35840.68 10413.12 209373.6 74861.8 44804.89 9940.38 32710.63 54210.91 64309.98 3641.569 119133.9 52292.97 110575.4 19116.91 55866.6 98977.02 149692.2 52204.18 24362.66 96541.76 82858.95 37013.63 32005.79 34023.07 35191.35 64947.98 31988.86 176861 44856.4 88794.03 40585.16 41544.62 13058.3 37970.39 39455.97 41088.52 201291.3 96444.16 131296.4
Enoxacin 16630.67 14154.98 14579.44 14857.55 15556.59 13870.37 15567.59 13906 15661.84 15897.44 12764.77 15996.65 14370.16 17110.72 16245.62 18074.57 18291.5 14923.72 14360.92 13599.81 16013.97 16934.68 17219.55 14091.78 14967.46 14858.92 15519.04 15039.66 15406.75 13011.66 15805.54 14832.11 15974.14 14005.88 11073.62 13628.01 14405.64 15223.53 13225.25 12784.02 12173.41 15780.18 11582.27 11724.85 13636.28 14245.84 13428.59 16467.88 14652.11 15010.02 12873.74 12670.97 13473.64 15019.17 14762.53 14552.32 13512.61 13128.57 15093.16 13619.61 15933.4 13368.22 13079.67 16233.95 15812.85 12846.08 14743.78 15998.99 14545.22 12973.27 16545.97 14084.19 13800.13 12278.02 13464.62 11953.37 10647.59 13411.87 13948.24 16032.28 13274.19 13766.55 13471.77 14972.42 17262.03 14134.23 14948.68 16022.96 13855.56 13360.39 13766.43 13158.15 14212.26 14957.67 15409.61 13247.63 10466.19 12264.9 17196.58 14658.35 14394.87 12382.72 14032.99 16471.6 13990.59 14565.42 14978.91 13067.9 13224.5 22525.07 12341.17 15984.27 14021.47
N-(4-Piperidinyl)acetamide 28155.8 27158.5 25406.77 21527.76 23725.07 16356.52 23953.68 19376.57 25849.81 24304.54 20623.32 23232.3 19306.56 24881.61 23347.87 21752.69 22355.52 20947.93 21086.13 20529.61 29691.23 29310.04 25887.94 20249.52 21695.15 22555.06 20090.88 25757.01 24225.05 17314.85 25365.75 22585.23 23821.27 36001.98 28956.16 37122.52 40305.17 38903.72 31563.89 30975.53 29575.28 28899.1 20481.05 21867.44 35710 39490.1 39348.07 37370.18 37513.6 32373.84 25989.08 21117.87 35213.69 37815.61 32713.54 34245.9 29687.98 28555.36 19362.28 23941.81 46224.38 36930.61 30309.8 25239.86 22654.58 18348.99 20865.65 27266.24 18536.74 21154.6 21420.29 24201.08 24434.85 20846.07 20365.23 16438.15 19035.69 19628.87 18162.09 23471.68 21692.29 20965.24 20211.59 20656.13 25845.94 19050.45 24395.14 23773.96 20867.68 18912.17 17416.41 16798.15 25644.88 25062.98 27800.76 30019.58 24336.34 22694.6 30005.93 24602.11 28008.61 23618.53 24787.34 30976.37 29618.71 31721.59 34670.31 34083.39 31059.27 19222.88 24610.4 33483.95 31493.87
5'-Fluoro-2'-hydroxy-4-methylchalcone 81465.11 74177.06 74441.44 78439.45 81759.67 80569.05 72995.87 74366.27 78186.65 95143.3 66538.64 84530.35 92829.91 83099.72 89347.85 85576.2 90127.74 72586.83 73126.58 73907.41 83509.67 96113.19 95817.19 95257.76 84131.92 85693.96 81938.2 85503.43 81704.68 77502.04 92681.75 74785.28 79307.73 78221.07 66971.68 102767.8 83086.8 76074.49 96746.89 67127.83 68813.52 78936.81 97362.28 61744.89 66047.62 79045.96 82145.43 72419.62 72006.6 76567.18 68171.54 82053.51 68157.91 70888.83 80348.12 80484.93 94495.6 64736.33 91857.42 68136.95 76629.89 68926.71 76408.71 81791.7 75418.84 67576.32 73905.86 84789.81 76141.18 91444.16 76506.07 76434.35 105969 79129.7 68159.01 71423.12 46403.45 78304.95 70506.32 79861.11 78228.13 69773.4 71898.95 74396.92 86302.97 73663.47 74946.47 72463.15 78652.28 69101.31 79419.01 72289.32 77224.02 74008.67 49774.52 47851.31 46683.65 50235.5 99501.65 68643.93 52157.29 79490.41 75114.43 76085.51 73272.42 71278.74 47486.36 66836.88 48275.28 125154.1 100008.9 84209.98 73404.44
Histidine_1 21910.09 19897.03 22448.18 18289.74 17697.47 14094.53 19281.75 14230.57 19986.01 18342.06 14703.86 24103.13 15636.84 18080.55 16539.77 22097.78 23184.5 14302.36 19424.28 17671.49 23283.02 23020.12 21778.91 17430.84 21459.81 21445.26 23067.04 21944.16 18343.53 15657.38 22723.93 18544.82 19905.75 13098.72 13722.49 17051.92 19468.89 16701.41 15794.72 15398.6 16591.37 22169.69 17079.44 17129.65 12402.9 14143.79 18659.66 18131.82 15603.45 18415.95 15116.43 18931.43 9742.305 14806.77 16503.35 15970.6 13890.42 17617.44 22586.56 17005.03 17029.18 15205.03 13641.76 23746.26 24606.07 13687.86 16536.94 35402.17 19515.46 26086.37 20683.58 22619.45 22394.74 24466.21 17892.18 16443.15 14325.51 24761.97 26422.66 20841.14 20235.01 16266.39 13419.91 17243.99 23100.61 13766.55 18161.94 20396.63 16369.29 13295.44 7585.183 12983.32 9640.023 6658.686 6546.167 5490.876 3557.418 5318.824 9772.816 10425.4 7769.007 13583.94 6850.009 10537.37 9736.482 9371.455 7314.279 7769.748 6585.959 7036.644 12939.19 16949.35 10573.04
7-Hydroxymitragynine 327259.5 261759.5 232920 253005.5 216143.8 244284.8 227616.1 232728.7 263438.5 338764 263369.1 243993.1 238716.6 281207.9 303659.9 237476.4 249792.8 229748.7 265855.1 284781.8 329069.7 384958.5 298544.7 289354.3 320039 257096.5 284697.3 298129.3 414026.7 231942.3 331878.2 301317.8 320299.8 229006.8 191184.1 210149.9 183718 240887.5 182471.4 183369.6 180385.8 222295.9 231705.7 201094.7 234107.5 267111.9 209754.3 179279.4 273185.7 263216 284552 270325.3 253963.1 225460.7 320441.7 296120.5 334881.4 254805.6 412229 255461.6 231496.5 194773.8 254590.7 294396.3 250371.6 247825.6 279768.4 371969.2 296408.3 240055.1 265691.7 258736.8 278846.7 295867.2 275529.6 257653.7 192786.3 257725.4 262607 295668.3 256373.4 231636.1 309004.8 292373.1 319833.6 269967.1 263759.7 230575 224311.9 282252.1 285904.3 244246.4 209635.1 287543.1 129493.8 187056.9 181207.2 142657.9 328868 260223.7 182697.6 276984.4 234483.7 262471.9 261960.5 298183.7 155257.6 175654.3 154684.9 244895.9 312359.7 275147.6 269101.7
C8:1 AC 132629.4 211718.5 674554.3 477116.3 461612.8 264086.6 729875.7 703418.3 760129.9 207662 319481.2 504475.4 837755.3 633694 469402.9 264650.3 164011.4 930048 891825.3 430999.5 307678.6 99560.51 920258.2 1258201 359233.8 537295.5 304401.9 408100.6 77309.17 395711.9 751520.2 489095.9 778581.6 389436.3 755091.6 221845 497249.9 407967.1 1251660 1011144 529625.3 1193519 783502.1 934982 580641.1 273737.6 900971.8 258201.4 354760.6 543127.3 379012.1 387576.1 998328.9 425831.1 312147.3 318492.7 104529.8 382345 263470.8 786942.9 504713 1064233 294150.2 591251.8 732720.3 1059285 710033.4 109614.4 112357.6 627738.9 415256 620612.4 1573928 1503486 924478.3 1062335 352092.3 295322.6 344870.5 568227.5 873625.8 508072.8 669482 572224.2 279983.1 397568.2 323414.3 640635.8 275458.6 671438.4 333547.1 526290.2 811183.8 538788.7 669434.3 81144 758440.2 913010.3 105327.9 504028.9 690377.6 674846.2 903885.8 1108309 308035.5 1148235 446834.4 145876.3 829536.2 511113.9 469908.6 376491.6 871882.8
Phe-Trp 30246.65 43990.9 28675.33 35364.34 31519.09 44470.34 38671.47 15090.03 52502.84 28835.4 55298.82 38188.76 1846.261 40464.27 33791.52 35169.57 46190.56 38128.69 57707.22 46342.89 29879.91 47888.71 39005.75 40815.67 28336.39 37991.62 33498.4 39083.01 6433.217 34224.98 3808.641 33412.06 37529.84 30582.28 13265.44 25241.25 42202.76 31977.02 24829.93 50568.03 44973.51 26960.48 2581.483 52983.9 41183.52 33407.89 3844.007 32493.19 35204.78 34712.79 25381.15 39831.61 30046.66 50474.75 34472.3 31275.8 8346.747 31314.77 137447.1 34256.12 24162.39 45275.87 32721.98 34695.93 35026.49 42983.17 41055.5 30869.65 7738.039 4442.06 33716.56 41929.02 6423.345 5825.041 46310.1 36290.86 23272.05 26403.86 40143.99 33902.99 30542.23 42146.5 32111.43 50508.09 31080.49 49992.24 39586.72 41734.91 28884.3 37098.46 39549.9 39287.08 32366.79 39760.17 34179.9 8387.864 25041.76 34941.66 9281.646 49471.82 21832.56 29402.54 32247.36 39326.36 32109.01 32932.69 30569.91 22957.99 28630.44 28509.28 41071.98 32432.78 36003.25
Hexaethylene glycol 103040 60711.45 73116.37 75924.46 67819.2 70826.7 83048.16 85066.07 84674.69 76208.6 65567.96 94951.3 72803.41 69215.02 76319.17 86235.57 79162.76 130024.5 84121.78 69859.97 60201.17 85328.14 79600.66 70125.01 68246.55 69562.85 86589.69 95708.94 70238.53 92764.86 349452 64053.44 62580.07 85745.77 64243.86 95705.88 100217.5 82974.09 72155.23 57208.07 70054.23 91871.31 66278.82 64455.63 73758 83343.52 489896.1 89655.55 60338.88 80730.09 71225.4 67385.48 67385.03 66937.41 64227.94 65618.28 65281.02 56988.95 67229.16 64234.21 74724.98 76662.24 56542.97 48280.54 71692.14 63229.7 67951.36 85872.29 87648.89 239800.7 74004.74 76832.55 66103.88 715738 67724.12 61838.78 48968.13 70254.05 69911.47 80069.91 61995.36 57682.49 59168.91 66415.54 78418.98 71320.11 72985.73 69899.96 55373.34 67872.18 57928.12 60324.17 57073.71 62780.52 60644.09 58110.15 52000.59 46025.35 63398.65 56056.81 58059.56 59349.51 63146.39 71765.7 62963.11 65391.97 53673.8 58727.55 47134.24 59171.62 66118.55 77689.28 78711.18
N6-Carbamoyl-L-threonyladenosine 25404.89 29446.92 36696.17 27696.83 31112.07 30503.8 30509.89 28177.76 37537.79 25731.32 25309.01 24485.46 28865.65 41651.2 27755.93 24747.05 29415.66 39628.13 40390.97 31268.53 28943.62 31725.84 39132.5 32096.12 27616.37 25919.86 23505.79 32225.89 33938.89 32632.13 30482.78 44271.29 30053.52 27669.01 28216.18 33116.74 25746.22 27269.98 33038.71 37836.73 31785.55 30220.13 31649.2 34004.89 35569.19 24705.36 33362.96 22937.96 27117.94 25068.11 37262.62 33255.24 39617.14 26775.83 29635.95 23378.11 27294.46 32180.18 28766.07 34964.63 31306.68 30447.57 31533.48 17782.5 29486.89 34942.1 34146.71 21315.86 28658.88 25325.8 26109.76 28584.56 32391.97 30959.95 33504.81 41148.49 17773.84 24527.98 21642.63 23163.53 31033.58 32893.51 26618.3 29432.02 24591.19 30707.96 27218.45 29783.65 28126.33 23447.3 27244.71 26481.65 20950.84 28568.57 21910.31 18901.39 20718.97 17036.67 21781.74 31934.52 21694.77 23883.38 29709.16 26450.08 22294.97 28122.47 21263.83 20526.58 20785.89 28587.05 32381.52 26696.33 27119
Acetaminophen 506237.5 440862.9 315767.5 341144.2 387590.4 227288.2 384039.5 437563 312532.4 411305.6 350781.7 576171.1 274107.6 621382.8 534228.9 319359.8 498743.6 440698.5 426586.8 344467.4 532151.5 565651.3 570149.8 377510.5 433606.3 508356.5 403770.7 418122.1 484294.7 299793 454421.7 625175.8 548159.8 609791.7 442455.5 361250.5 365631.5 487580.4 363839.7 309847.4 333296.2 260964.8 382750.2 346717.1 345649.5 478267.8 491824.5 406837.8 439378.5 379572 484873 246204.3 522954.9 323649.8 482015.2 490993 469537 345815.2 190686.8 434467.9 674092.2 390698.1 422382.9 331031.1 470849.8 275271.3 412000.3 411131.2 461710.4 448384.1 377796.5 243229.9 464093 665664 581285.3 453149.3 258236.1 447649.3 269653 442721.9 269252.2 382959.6 311600.2 422370 521319 367255.2 548404.8 282196.5 283438.5 328718.6 343509.1 255204.9 221997.9 315329.1 355333 349628.2 250224.9 183108.9 444360.9 437003.4 455607.2 326392.4 615172.1 348652.5 424275.6 645938.5 247317 302043.4 258117 321202.9 243815.9 348550.4 446596.8
C6:0 AC 50570.54 133890.4 83830.8 31008.59 148253.8 170252.9 140852.1 200067.1 114544.3 40709.07 116556.4 69608.84 174820.2 61428.14 37724.71 59400.79 68593.48 82479.02 68214.13 78588.73 69470.74 56132.76 88833.72 201947.6 21619.84 69224.77 28761.92 60332.42 129109.3 82139.11 82767.06 58613.7 33330.06 75552.92 128801 36208.28 87833.89 69177.32 82632.79 67470.93 52047.43 81024.3 147874.6 65715.56 80649.33 65212.02 57319.48 124705 104338.8 43761.45 73186.45 114648.9 60120.23 89907.06 57272.48 36982.13 104683.8 28634.5 132768.5 33601.83 133480.6 52056.36 77517.55 45318.59 64284.45 97157.88 105900.9 39188.74 69198.27 102992.2 42252.43 58199.85 80201.83 66321.38 42398.72 55056.9 52346.81 45667.62 44830.39 58485.49 67646.09 128564.4 57651.97 104785.3 56058.82 40788.93 203789.1 93000.43 50786.74 48360.6 139964.3 109855 96152.19 68150.7 101386.9 85551.97 46235.23 116841.7 89431.48 61220.74 70698.25 54161.05 65255.76 147052.6 39055.72 100287.4 65480.33 38125.57 57741.01 58762.06 162204.8 63375.82 62898.37
Pyroglutamic acid_3 47187.12 98517.56 60752.65 75370.11 58925.57 37302.41 42477.5 37045.39 59870.13 65841.8 28572.49 49966.35 38518.57 85955.53 43413.64 38220.92 71937.11 50515.09 51385 50580.16 68160.25 49241.87 58790.57 40649.68 36892.51 57555 52565.98 58391.73 41911.54 31298.53 96352.09 115586.3 47749.75 39772.06 28381.99 53996 32693.76 47138.08 49150.06 60550.82 51752.32 48355.41 31141.65 69861.83 35424.23 41939.53 74644.17 53454.23 58682.1 54290.02 46680.68 42325.27 36842.66 32251.07 44910.7 40582.39 55364.2 60807.61 67349.46 58962.74 102698 79966.87 61214.44 86553.11 47558.45 36629.66 67101.91 64585.3 65852.57 40102.1 29155.82 54548.69 47447.24 56218.21 81863.8 84831.3 70369.67 38702.62 30683.86 73654.67 78261 29961.22 29991.05 37744.01 62204.73 65842.29 62857.81 65942.81 48459.14 42702.91 47107.44 23962.95 28219.14 69765 70342.33 74934.43 96261.53 64181.33 52493.8 54802.47 133803.4 63990.07 95284.88 52053.89 56473 109647.3 65665.18 80570.65 54397.98 87431.35 44863.69 77886.75 79651.93
MMV687248 857003 766972.8 747973.2 762641.3 780726.8 670785.2 866797.3 662729.9 818188.8 704143.5 621754 707051.4 621828.7 812069.8 800209.6 735331.2 804122.5 613780.4 669843.2 703492.6 834096.5 942901.9 814533.3 628821.4 639110 666600.7 710337.7 784766 751981.9 677561.9 766026.5 721858.2 659995.7 746960.9 669303.7 814401.3 779579.8 687149.5 718350 758339.6 718925.3 771385.3 674855.2 691395.7 699276.9 746079.1 803127.6 709027.6 676733.7 741402.9 687710 697997.9 738825.9 715514.1 842215.9 687787.7 764049.9 733893.1 434435.1 720138.5 753037.1 752555.9 752838.9 622512 747699.4 678897.3 669421.1 932950.3 762414.3 736464 738656.6 671804.7 724030.3 705636.9 678126.7 640843.2 593169.5 657513.8 722239.5 747884 639100.3 631637.4 597891.1 708778.4 783376.3 711298.7 757932.8 684662.6 667303.9 661525.5 625936.1 624072.3 686968.6 711078.6 585796 593967.6 553661.4 536581.1 770961.2 681468.7 630323.2 730191.5 644797.4 745708.2 682685.9 793253.3 564204.7 642470.6 553638 620734 722963.4 788749.8 654518.7
Exemestane 5500.982 6138.62 7528.682 6704.706 7455.657 15981.31 7975.441 13195.48 10108.48 13526.42 16396.58 20539.12 20459.84 3587.664 5493.989 7436.478 42264.82 12261.69 14104.67 21881.09 4030.322 15802.62 17663.33 17854.95 6595.488 14217.86 9708.5 17036.78 13653.05 6826.466 12980.34 10550.34 5646.739 11203.7 14651.81 11171.68 5225.994 14958.49 45258.61 2939.263 1345.456 3011.449 8388.031 3138.712 7812.883 9381.482 5860.007 10210.58 3606.494 9254.262 10963.09 8451.955 8488.633 3627.23 7709.925 4584.037 15869.79 17573.98 8722.872 3470.641 10523.53 3418.907 19895.47 13864 13698.66 10110.43 11571.97 12411.71 18114.09 6351.076 5982.784 8760.611 5918.617 7182.234 12217.51 4973.43 3442.467 2444.823 5141.301 8036.903 12307.76 7550.881 10949.89 11761.09 7815.55 8438.322 7237.988 17113.91 9187.743 14489.49 5130.64 13191.6 14253.87 6611.894 1774.666 9570.604 2360.142 6630.316 11650.59 16618.77 8351.949 7870.665 24428.79 2873.733 4419.091 9236.092 8251.034 13212.84 2081.117 14163.55 9040.222 5654.291 11687.38
Cinchonine 30762.54 28249.28 28266.45 26176.48 26004.55 21994.75 29396.11 25843.74 28331.95 25172.14 24365.29 27414.79 24251.37 29930.97 27056.99 27109.07 28675.8 25595.59 27594.54 28557.51 29613.75 32907.8 31912.33 28456.4 28853.68 29089.22 26418.53 33334.95 29162.42 26866.89 28268.88 28778.85 28621.05 24768.3 20805.9 24862.14 23309.89 23110.91 22726.12 24023.6 22032.73 23156.34 21143.46 21137.29 24275.46 23049.41 23795.63 22980.14 25154.52 24457.95 23025.8 22373.76 25192.05 21897.14 24882.38 23537.69 23069.22 21693.58 25541.18 22605.55 24332.55 23031.43 23544.38 23124.09 28715.42 26629.09 28016.07 33791.45 29942.75 26676.72 29282.42 27500.29 29455.57 28632.19 26603.67 27307.79 23372.29 28514.36 25853.33 29245.87 26717.81 26522.65 27200.44 27631.36 31416.11 27648.35 29197.27 26869.48 26599.44 24066.04 23402 25566.28 25927.52 27876.86 22121.08 23299.62 21220.02 19339.97 27354.1 25937.76 22091.3 27150.59 31430.67 30289.18 27930.1 28637.93 22231.3 24558.03 20823.52 21361.88 28505.13 31567.17 28841.72
Glu-Phe 59422.09 56805.92 77758.83 56359.42 52846.86 80320.4 58219.75 62530.74 70418.85 63054.3 60628.22 51337.81 75200.56 68817.9 53398.48 56076.79 58108.85 75259.64 65864.17 66164.96 69129.1 67703.78 80867.19 63019.11 52025.24 57663.53 57389.68 67135.68 62327.83 84023.72 81150.79 64777.54 66520.8 53889.43 69863.81 74541.89 55521.89 52833.13 93987.44 70387.35 61330.05 67521.55 68317.77 61616.54 65268.49 57014.87 76905.62 40265.37 49134.98 62771.49 64444.54 92151.08 88756.7 65794.85 75971.74 61792.17 64014.48 66978.19 66960.14 82536.3 62481.57 72565.26 69158.86 40199.4 65994.48 77918.81 71419.89 56866.85 71853.98 71217.2 82594.05 66272.82 81018 89019.37 88024.51 95062.85 40140.12 57026.49 48373.6 58590.43 92616.99 77376.74 65626.75 63610.32 58181.23 71143.78 66111.22 70271.91 66230.62 63903.45 80700.15 71534.55 70241.34 73256.4 61478.98 47294.77 63870.21 49692.58 56484.37 93291.25 41460.52 71613.56 82857.57 73621.21 65017.7 65174.53 62202.22 72494.25 60549.19 78066.77 91699.68 72607.99 70669.47
Ephedrine 202056.5 245353.6 241632.9 103853.5 221293 163518.7 181950.4 346175.1 174464.9 193532.5 230253.6 182642.2 192620.6 325247.1 225407.3 175806.2 221412.9 169455.6 349979.1 349313 214579.9 204679.8 276113.3 230605.7 172842.2 193204.5 186618.4 191842.9 192668.1 325620.2 156752.6 323653.1 285129.6 207204.6 342317.1 179022.6 207711.1 210704.9 290691.3 115155.7 153328.3 245942.6 282095.9 177497.3 191401.6 214531.2 226080.4 177425 151063.1 291056.5 163685.6 189744.4 305547.4 245586.1 267763.4 177189.1 177620.7 287810.1 194894.9 272789.9 202083.9 217233.9 309288.2 116710.4 200344.8 181957.8 149323.8 111183.2 247999.4 183269.5 199992.5 150863.8 249039.6 286455.4 354645.8 227372.9 156965.5 96392.19 58477.68 178721 179316.9 319758.2 359413.2 139678 139908.2 179072 258350.3 222688.2 125013.8 227195.7 166906.8 230449.6 201342.9 129537.4 116237 145407.6 90142.21 84350.92 174380.1 256588 106632.7 264478.4 327710.6 191629.3 150790.8 142663.8 188447.4 121572.2 98347.28 204548.3 175833.8 166323 236369.7
3-(3-Hydroxyphenyl)propanoic acid 14621.97 19603.51 20831.94 20905.4 18738.01 24680.72 18811.82 15831.91 23642.69 29534.87 18453.2 19791.32 20378.08 24560.95 19061.15 15630.38 23269.84 16417 15039.98 24763.01 21896.09 15887.56 28602.44 25199.7 20169.63 20488.09 16158.84 32333.51 28879.28 17561.42 15664.76 18256.14 16466.44 26379.43 17532.57 25313.21 22967.71 33937.31 42053.59 14606.55 31305.67 17223.96 12183.01 22690.75 22997.23 24988.34 25647.46 25888.92 36600.49 33421.61 28897.2 24650.2 28245.13 18100.19 28241.17 21620.7 42417.33 20933.43 20119.29 17675.07 18472.81 22258.28 23023.77 20777.83 21346.76 18842.07 26011.55 13764.83 18921.42 14615.58 25291.21 11839.68 16044.31 26789.34 32311.1 17854.24 22135.13 24192.81 19968.06 29747.34 32374.33 42249.59 20727.96 25064.29 27055.31 35756.72 24451.11 42069.08 24754.94 17453.54 26209.2 24493.11 31888.86 34430.88 41324.56 35555.93 36053.18 52520.88 52495.07 38039.75 26919.33 22217.27 43920.73 19783.82 28058.48 22239.91 52344.59 23341.21 28089.72 36769.78 18702.82 28558.16 32539.11
C5:0 AC 102546 75104.74 144537.7 94175.54 61324.32 221593.7 159735.1 156798.9 147915.3 167229.2 87507.66 129932.9 196922.5 139446.3 76387.1 105308.7 163054.1 186975.1 168327 240812.7 71251.95 170590.2 204952.6 183381.7 116705.1 172934.1 93785.38 181771.8 172480.3 172692.3 148291.1 109040.1 128692 228328.5 174798.1 169086.4 122961.2 114420.4 395971.7 100269.4 92940.26 160902.5 130676.1 88613.99 163189.2 135815.4 147692.2 67464.22 103531 151469.8 183545.7 160506.1 169320.2 60518.28 139821.4 73496.17 152538.5 167541.9 110954.4 141861.7 178272.4 107352.1 127828.7 93630.69 218754.9 166945.3 171469.9 99993.87 157927.1 83904.82 201154.6 122369.2 105484.9 147956.7 105849.8 230404.3 228520.6 71799.31 97086.63 122723.4 177784.3 113562.9 157751 110544.7 120465.8 142270.4 146897.4 238606.1 231925.1 113455.6 156140 135198.5 214361.2 145983.5 52104.25 133974.9 105130.7 188057.6 107074.2 131020.4 136428.7 96416.13 139824 134591.9 136172.5 154900.7 99705.52 185422.9 134193 136916 161050 644579.8 131489.2
gamma-Glutamylleucine 116039.2 98320.72 145295.3 103786 124589.9 189273.1 135632.1 145888.7 169130 125073.3 105221.7 136551.1 163281.5 107194.7 122649.7 108815.5 113753.6 168776.1 148916.2 162131.4 129701 142738.4 179911.9 147874.4 119351.3 149516.1 133237 154654.4 193154.1 147914.5 165468 108913.8 167441.6 132611 146699.5 165027.8 115678.8 107349.2 238844 123768.5 125772.4 149733.9 146255.4 135237.7 148285.8 116424.6 228467.1 89184.63 114751 139518.9 179546 170784.1 187629.9 94518.71 137227 139829.9 202273.7 179888.3 166921.2 179790.6 124886.7 128642.5 203297.2 105493.8 152233.5 203496.7 182428.4 105659.6 175909.8 148863.8 149312.1 153710.1 213656.9 191724.1 144452.1 198646.2 117394.7 115020.4 110316.7 128850.8 167248.3 118285.6 154105.6 147951.6 105056.4 162667.1 115387.8 203113.9 150561.7 144135.7 173579.4 179128.9 183654.9 164438.5 116342 135871.2 130658.8 137481.6 188096.1 156845.5 91494.08 131197.6 199098.3 152584.1 142906.9 122380.5 98157.66 145042.6 131187.5 203120.7 167353.9 205315.2 151978.9
4-BENZOYLBUTYRIC ACID_2 1806208 1611096 1521338 1637933 1694175 1463816 1695495 1635528 1786026 1853778 1534713 2014058 1762658 1885494 1970506 1915126 1851222 1542041 1612144 1661238 1893609 2238907 2014293 1650804 1729506 1691784 1686796 1774653 1713371 1567405 1841422 1787439 1838359 1622735 1579225 2186189 2329540 2280151 2112222 2023945 2042364 1989699 1391503 1378451 1643820 1841113 1869771 1925206 1886159 1813940 1491594 1479294 1596450 1858745 1817045 1839551 1688926 1529313 1876439 1396915 1869510 1602835 1552346 1775521 1750091 1578138 1755848 2025922 1612884 1442755 1726888 1689070 1810594 1849542 1654264 1632425 1886680 1825138 1629404 1629885 1537202 1576354 1525312 1674739 1862959 1534624 1619284 1562136 1482987 1555793 1403272 1508120 1500283 1449229 2249836 2153039 1813573 1998255 2158855 1547191 2234516 1410630 1347058 1533023 1475729 1600074 2091734 2152475 1961037 3213757 1500226 1748381 1615411
Hypoxanthine 218690.6 144293.3 288461.6 105210.5 146525.4 250148.6 268183.5 202835.4 200737.8 316258.5 311374.1 253986.3 300903.4 453759.2 329820.3 301030.8 251670.8 300973.4 411642.6 452784.3 164562 236463.4 391932.7 360504.5 223978.6 62193.55 159854.1 239181.8 329882.9 365079.2 290380.8 378867.8 279813.6 242465.3 312757.2 312455.7 91548.75 210004.2 182989.1 214443 437451.4 568644.3 323793.7 216910.2 236030.8 169090.6 326708.3 229583.7 197838.5 413275.5 215498.4 253155.4 258129.1 94927 293478.1 249945 187152.2 258014.2 587384.9 323027.9 337767.5 316611.5 186065.3 114904.8 369644.2 357719.6 172608.1 192144.4 389000.1 249080.6 345726.7 288361.3 268811.1 514252.5 435826.7 384811.6 233127.4 140301.5 78830.42 190528.7 447071.7 187224.2 599512.1 211707.7 236868.9 326085.7 276781.6 276624.6 277669.7 265011.7 170571.4 412565.4 482173.7 105706.9 159820.1 173534.3 111062.6 412606.5 192589.1 267897.6 280492.2 1473.974 274295.2 411911.9 199514.7 299218.6 215124.7 255625.8 139256.2 281017.2 183216.8 171488 157296.6
Uric acid; CE10; LEHOTFFKMJEONL-UHFFFAOYSA-N 1676475 1323070 2446984 2073021 1517592 2419399 1753702 2210588 2908123 2019736 1260520 1764403 2289494 1498043 1505330 1907927 1627153 2018761 2266917 1967705 1408142 1882430 2409011 2210193 1193022 1286510 1234725 2306326 2699734 2549605 2167054 1941878 1444074 1203031 1896593 1570912 1548585 1193743 998412.7 1387213 1242267 1815550 1808717 1216647 2308157 1379307 1214608 1148467 1096381 1558987 2243137 2347014 1636792 1167374 1960699 1003631 2407258 1612632 1927103 1721708 1480450 1091726 1493932 980189.1 2155717 2752337 1900460 1409026 2518800 1499632 2066859 1638493 2023673 1917579 2174727 2303874 951648.4 1675774 1341184 1511435 2422707 1460507 1901197 1838935 1476181 2239481 1223986 2440392 1817538 1696491 2243111 2413361 2389895 2183495 568043.9 892952.4 1003041 987440.5 3530785 2396535 814597.7 1881713 1565591 2141374 1350257 2103462 558717.9 684360.5 626478.2 3117911 2284200 2362269 1798339
Histidine_2 51718.72 48123.56 42257.26 57731.43 52428.41 52599.24 57269.05 55867.62 44063.56 58331.07 43616.86 56147.68 50884.16 53013.74 62535.31 46623.07 47704.41 44386.91 58174.93 44439.46 68856.5 54836.64 51388.26 37254.38 40683.61 50082.03 58155.36 30831.22 57180.39 47312.8 56531.64 60807.46 52902.72 48666.28 46599.63 51857.53 37653.23 52107.67 59070.83 41179.26 44420.83 44812.31 59878.44 41069.56 46167.79 50959.49 30396.12 36962.64 46562.68 55093.87 51245.12 48088.86 55077.61 39893.41 41159.01 44149.83 46629.02 54112.36 45305.15 42859.15 43991.38 50584.29 52122.23 66595.93 43842.03 37458.14 37171.06 45927.93 48665.92 41609.35 50470.06 38694.19 46468.01 45699.52 45575.59 46465.55 62558.96 41788.65 38230.15 46764.34 44031.66 52823.86 44931.99 45118.34 44541.94 43689.94 60645.96 49370.74 63687.95 49522.63 42550.11 49973.67 57033.85 76415.33 47545.13 56549.68 56775.64 66056.75 60316.35 65196.01 70931.06 68961.32 70432.46 119317.4 88498.91 72876.46 84987.65 79973.48 54560.37 72826.98 76732.61 58904.87 74212.04
Propionyl-carnitine; CE20; UFAHZIUFPNSHSL-MRVPVSSYSA-N 405016.3 227266.8 394285 246401.9 209729.5 567593.9 473874.3 458831.2 414152.3 375083.3 274096.3 331608.4 546924.2 299150.8 296822 238355.4 487012.6 596819.2 478646.5 504069 271891.6 426548.9 677794.9 465466.7 249295.1 408467.6 285934.1 485504.9 611334.2 500675.9 623747.6 424139.2 318002.7 383486.2 540571.5 518612.6 266439.4 401608.2 1113359 353634.2 337800 599412 498029.5 402484.4 436980.9 370926.5 501060.6 222666.5 297372.1 521910.8 392900.7 504122.3 601761.4 274203.3 286032.3 279742.4 552735.6 448976.1 275244.5 631633.7 644718.8 357247.9 371415.2 189178.9 745789.5 412555.4 682366.1 395729.6 542703.3 329555.4 290650.4 282727.8 398409.6 448728.6 402961.2 552439.6 131834.9 206274.8 220775.7 471312.5 416191.2 425004.8 613034.3 498497.1 401112.8 390704.9 313808.5 542582.1 442379.2 398384 462279.3 602839 598123.1 433389.8 104370.8 285155.7 147383.9 268703.8 333646.2 434600.1 325788.2 426651.6 603206.1 389392.9 222246.8 732289.5 253829.8 326270.6 313369.2 393644.5 540942.4 319288.2 416418.4
cis-4-Hydroxyproline 322390 281270.8 276853.3 254578.6 308997.1 221487.6 174914.6 209166.1 298835.4 277571.1 207209.7 252067 266510.5 250912.1 250659.2 283821.3 271632.9 245616.2 229995.6 261915.4 279432.3 304392.2 282688.3 194007.5 330261.3 262903.4 220669.4 252350 288564.8 270774.6 264375.3 252042.2 283132.1 212921.3 195784.3 229980.7 249756.2 217170.9 186694 241228.8 190204.8 230112.7 223236.5 211319.8 204743.2 221920.1 223463.5 203856.3 242295.2 218954.8 189639.1 213315.6 211000.6 227973.8 294549.6 206194.3 237679.2 205526.7 15109.27 231022.1 252050.8 229842.1 221004 175690.6 188861 217966.1 211827.9 217723.9 215725.9 173393.9 237536.9 237256.1 211768.6 202022.6 203308.3 210615.3 163551.2 228230.2 175151.3 230867.9 212446.2 205756.8 235040.3 205474.5 236610.4 189498.7 190552.1 171954.4 179852.1 196470.4 195989.1 197202.4 200215.9 180816.4 180632.8 180377.5 182075 146763.5 248975.8 205650.7 191676 182227.5 171002.6 185753.5 148433.1 210768.8 171442.1 194812.1 191525.1 389353.4 172733.7 186586 173366.8
alpha-Hydroxytriazolam 119063.6 97951.67 112887.7 104877 86222.21 89956.39 134940.9 93822.37 89750.2 96654.13 72256.27 99290.43 89427.22 110671.2 113102.1 74698.72 68711.66 83291.31 102466.3 105037.6 89216.84 102548.2 98790.24 75655.81 96054.68 85078.78 83267.03 103982.6 106927.1 76997.07 90902.63 126596.3 121849.6 130856.2 105923.6 95767.04 60689.83 91708.98 81974.46 106656 76619.45 95991.74 95094.59 95191.7 91490.67 88694.52 96685.62 79029.38 85085.1 100353.9 116547.8 83634.39 140515 78309.5 97615.68 89021.54 101149.3 73334.15 1097.864 82696.46 84452.93 121778.5 90619.9 143599 95083.75 85847.53 90156.99 78845.4 85730.15 78353.13 97718.97 85380.15 92351.03 108243.4 101085.3 100609.9 157799.7 95598.18 92747.1 91200.31 103317.6 109977.1 112264.4 102853.9 100260 87762.98 139930 118168.9 128679.3 95879 90181.34 112784.5 149513.6 174140.2 141377.3 157524.2 165209.4 153835.4 112935.8 140209.1 173840.8 151871.6 163639.2 301001.4 270530.5 212419.2 153576.1 178027.1 148639.6 123066.1 245865.8 190653.1 264799
N-Methylhistidine 20795.93 23730.38 20324.75 49728.03 21115.72 60205.91 43306.53 56060.54 47254.98 75823.75 21314.09 30285.77 41086.52 25485.29 40189.73 15012.09 96589.77 45267.12 20992.15 39630.63 50657.07 73182.2 40865.43 36145.01 21518.26 40179.95 23216.21 34598.28 57019.84 49875.3 91700.93 24406.58 31280.02 43495.33 38885.1 36739.65 35507.79 39974.4 133433.8 45402.21 58202.65 29072.9 30098.3 63291.15 62028.43 25127.13 58166.15 11965.61 16704.13 88719.11 36722.66 37291.83 71421.44 18059.12 19460.61 16633.68 52973.24 14033.49 47864.37 39927.66 28416.44 39134.86 38653.11 96921.26 21779.17 61930.17 45146.49 24218.77 133955.4 81048.15 52546.94 24665.03 62368.6 31102.62 76323.5 50659 39416.18 14504.38 27286.73 19210.27 54777.46 41856.92 46678.96 57562.13 17629.54 76211.54 44573.2 37819.29 36562.87 46895.26 73847.97 37223.98 63377.67 128325.4 22129.15 54578.88 58333.21 63224.46 70329 55426.7 59322.21 53995.17 125999.8 52390.77 62694.96 95433.73 56906.72 32187.41 27492.09 120508.9 128843.2 114750.2 97029.94
1-Azaniumylcyclohexane-1-carboxylate 423888.6 144930.3 7324.83 135465.2 81017.44 27935.83 49472.75 69271.37 11306.15 50949.14 87716.08 44927.57 115101.2 425195.3 67496.52 138783.9 132610.7 71613.16 41292.63 134123.8 98307.73 52242.75 232402.1 297591.2 674279.7 225419.7 43225.74 57770.99 27962.89 41135.92 319305 331578.6 139643.8 33569.52 26317.89 15894.55 70261.36 20770.74 36632.23 11295.57 14903.72 54438.13 294198 17033.68 15276.68 76783.92 298432.3 22187.6 18423.02 127479.9 126444.5 41499.49 45375.41 54090.27 30874.64 101850.8 22594.88 92390.35 65422.27 61087.32 27651.22 14189.66 14332.63 33097.47 15723.77 7744.111 85096.68 367387.9 39728.86 411363.2 64799.21 92935.1 572393.3 490566.2 56614.18 62065.61 486694.4 294031.4 30749.92 117964 83909.61 60886 38438.78 55568.91 305440.2 80441.13 136640.2 6787.782 19972.03 100415.4 23350.3 37132.25 49643.76 42338.7 43053.01 23053.48 87844.68 61705.66 11288.24 133361.2 70462.92 76324.54 41601.63 43194.97 50109.22 14645.71 22025.11 31402.83 100110.2 33593.49 35942.7 109261.4 53088.58
Proline; CE10; ONIBWKKTOPOVIA-BYPYZUCNSA-N 73453.3 84622.03 126445.2 87347.4 103827.3 122909.4 78998.71 116879.4 114783.1 135953 82584.16 99398.71 117539.3 226202.7 154204.4 161793.4 106195.8 95490.65 154093.7 121788.3 122980.7 104739.7 128102.6 108866.2 176629.7 151152.9 144700.5 159034.9 138892.2 124437.9 128373.6 164379.4 187625.2 124418.4 118971.9 145740.9 148109.6 122838.3 259603.3 164725.1 173407.3 147604.3 147854.9 182022.8 115791.4 181030.1 127612.1 115912.8 115011.3 120980.1 124674.4 117744.5 100206.2 128792.3 223393 143200.4 119400.3 161009.1 106053.1 114180.1 116650.3 193922.2 125802.1 132714 102813.6 102439.7 104134.2 79522.73 119638.7 73999.89 142893.7 86336.33 101362 124583.2 176596.6 94251 136472.2 93524.45 109494 169215.6 98678.08 123092.9 122648.3 93601.3 85998.51 139953.4 77191.7 106789.1 99376.02 87419.34 102753.7 93010.3 85054.77 112781.2 127057.9 173071.5 163663.4 147222.6 99576.2 175392.7 168621.7 122785.6 85301.22 106114.4 106858.5 103400.9 207160.8 217545.3 124592 159681.8 108234.5 150923.7 90730.21
Diphenylsulfoxide 514217.1 492835.4 915930.4 781641.6 612205.8 737766.2 917745.3 831167.3 759134.5 855867.1 593185.9 833242.2 857364.7 682360.6 709718.9 626304.8 757211.1 746675.9 972012.8 703641 709894.8 821194.2 864271.8 945723.3 667008.7 636313.7 689994.7 896797.4 861795.1 584552 824212.6 645931.6 691175.5 668360.2 705059.4 733924 431436.4 671745.5 761093 836719.1 819297.1 612746.8 694507.6 904075 711147.7 646980 717745.3 577873.2 648913.6 787247.3 830556.5 671391.5 796271.8 652422.9 680240.4 600278.1 796469.3 777927.9 1361398 670978.4 511116.1 963735 559085.6 1971612 693914.4 740434.8 649981.1 569956 591863.6 591299.7 549387.4 561739.1 684284.6 853033.3 703472.5 735919.8 1795716 660943.4 613764.6 603239.7 676388 697418.5 695614.4 715217.3 682772.8 688524.7 720978.9 982883.4 786781.6 643472.4 618920.3 715224.2 1009679 900298.5 1454892 1822683 1793103 2161754 1181768 894625.3 1980010 790474 909716.1 1890831 1695016 1302407 2193243 1834027 1751216 1087389 1665507 1365908 1612257
Creatinine 78712.93 88498.94 80260.48 104275.7 84673.09 125586 68926.51 111696.2 71343.86 131079.4 86632.38 107255.7 115678.8 121508 105098.2 65852.36 78551.3 106114.3 110248.4 101057.7 95798.84 102911.5 93064.05 121675.5 88378.4 118714.4 90833.58 120793.6 159544.8 96033.78 103077.9 134117.1 97136.58 93524.56 100292.4 116548.8 52098.05 86129.48 134876.7 108685.9 121331.6 78493.64 119211.3 140419.7 77027.41 68087.53 88441.53 67455.83 82104.45 72800.25 156614.5 98726.22 101761.5 67830.67 76091 86097.79 141183.2 84929.92 126574.5 109495.5 94770.41 133771.3 111491.8 115787.3 72864.85 80016.24 85588.16 83376.23 134797 75948.22 59566.28 64724.7 93952.98 110867.6 96845.26 122800.5 175824 101267.9 76839.41 79046.96 89416.59 82873.81 87414.1 78880.91 91988.67 116326.8 76855.66 64720.84 91900.48 63258.51 82767.43 92344.05 81583.07 109370.7 141907.8 217742.9 188862.6 197560.4 116460.3 90152.45 163718.2 100972.1 82950.37 77981.95 86641.07 102561.8 122476.9 189053.5 175239 111714 142313.3 118595.5 95422.4
4-BENZOYLBUTYRIC ACID_3 7322.9 7985.422 8526.086 5362.278 6647.156 4318.905 6076.414 7868.972 7369.651 8309.642 1342.523 28721.85 5148.414 5635.946 15665.6 12743.07 19247.01 7265.442 14093.15 9818.071 12653.3 14253.93 9460.709 2690.489 8562.598 18547.97 9386.035 14979.63 8881.929 6696.577 8808.476 9480.112 14189.64 12865.78 8143.443 8245.467 9883.936 12579.88 10550.24 8130.434 6032.576 13955.15 7025.809 6725.699 6311.454 7777.146 11035.52 11712.86 7066.202 8890.121 11683.9 8003.571 6697.299 11478.16 8786.814 7918.448 6382.884 6415.555 7989.619 7081.9 8800.196 10309.64 8605.901 6480.734 10491.92 11234.92 12643.78 13106.37 13485.07 7442.5 10304.03 7853.765 8448.586 22494.07 6686.874 5274.388 6062.104 6223.044 6558.964 6035.065 8095.655 3350.064 3636.443 4762.053 10166.66 7092.833 12355.66 5013.913 7929.549 5570.146 7637.225 5706.53 8768.624 11742.24 11515 14198.7 19824.24 13320.82 7655.192 7771.252 19149.86 7402.578 7230.405 15513.13 8688.825 5016.937 18457.46 12218.41 9840.16 21530.97 8322.655 9705.685 10719.76
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name KEGG.ID Compound
Glycochenodeoxycholic acid_1 C05466 9.89_449.3138n
D-Tryptophan C00078 1.44_204.0898n
1-tridecanoyl-2-hydroxy-sn-glycero-3-phosphocholine NA 9.82_453.2850n
LPC 16:0_1 C04230 10.93_495.3320n
C20:4,OH FA(1) NA 10.78_298.2506n
N-Acetylarginine NA 1.43_216.1176n
Naproxen C01517 7.78_230.0942n
Propazine C14312 2.91_246.1366n
Edetic acid NA 0.55_292.0902n
Glutamic acid NA 0.55_188.0798n
Norleucine C01933 0.55_131.0947n
alpha-N-Phenylacetylglutamine C04148 3.59_264.1107n
Quinoline_1 C06413 4.61_175.0635n
Daidzein-8-C-glucoside NA 5.31_416.1063n
3-Indolepropionic acid NA 5.51_235.0845n
Furmecyclox NA 7.40_229.1677n
Methylprednisolone NA 7.83_334.2139n
Ala-Arg NA 8.25_245.1451n
5?-CHOLANIC ACID-3?_ 6?_7?-TRIOL_1 C17649 9.76_408.2870n
9-oxo-OTrE_1 NA 10.08_270.2193n
Palmitelaidic acid NA 10.19_290.2455n
Hydroxy octadecatrienoic acid C16300 10.35_312.2296n
LPC 18:2 C04230 10.71_519.3321n
MG 18:3 NA 11.57_330.2766n
LPC 18:0_1 C04230 11.79_523.3635n
alpha-Ionone_1 NA 12.54_228.1725n
LPC 18:1 C04230 11.12_521.3479n
LPC 20:4 C04230 10.72_543.3321n
alpha-Ionone_2 NA 8.23_228.1726n
Abscisic acid C06082 8.21_242.1520n
3-Hydroxyxanthone NA 3.37_190.0663n
DL-o-Tyrosine NA 0.54_181.0739n
7-Amino-4-methylquinolin-2-ol C01017|C00643|C00643 0.67_220.0849n
S-Allylcysteine C16759 0.80_161.0511n
Edaravone C13008 1.44_220.0846n
Pyroglutamic acid_1 NA 0.55_165.0638n
5-Amino-1-pentanol_1 NA 0.57_103.0993n
Sorbic acid_1 NA 2.62_148.0737n
4-Methylcyclohexylamine NA 2.95_159.1261n
Epsilon-caprolactam NA 3.06_113.0842n
Citrinin C16765 4.77_250.0802n
Ginkgolide A C07601 4.81_408.1416n
Salicylic acid ethyl ester NA 5.04_212.0725n
.gamma.-Glutamyl-(S)-allyl-L-cysteine NA 5.27_290.0981n
O-(Desmorpholinopropyl)gefitinib NA 5.28_297.0668n
Tyr-Thr NA 5.32_282.1212n
Asn-Glu NA 5.47_261.1000n
Tetrodotoxin NA 5.67_319.1052n
Acrylfentanyl NA 7.14_400.1521n
Cortisol C00735 7.36_362.2089n
gamma-Dodecalactone NA 7.65_215.1885n
Nicotinoylcholine NA 8.69_228.1724n
Eprosartan_1 C07467 8.77_402.1674n
Psoralidin C10523 8.85_314.1151n
MMV019790 NA 9.14_350.1724n
Phytosphingosine C12144 9.16_317.2925n
Dinor-12-oxophytodienoic acid_1 NA 9.99_242.1881n
N-(2-Hydroxyethyl)-8(9)-epoxy-5Z,11Z,14Z-eicosatrienamide_1 NA 10.11_341.2925n
9-Oxo-10(E),12(E)-octadecadienoic acid NA 10.18_272.2351n
C18 Sphingosine 1-phosphate_1 C06124 10.37_379.2485n
LPC 16:0_2 C04230 10.38_517.3168n
Hydroxycholenoic acid NA 10.41_392.2923n
LPC 16:1 C04230 10.45_493.3167n
S-Hydroprene NA 10.65_266.2247n
9-oxo-OTrE_2 NA 10.67_292.2037n
Linoleic acid_1 C01595 10.80_262.2295n
LPC 15:0_1 C04230 10.98_539.3224n
Linoleic acid methyl ester NA 10.98_294.2559n
8Z,14Z-Eicosadienoic acid NA 11.08_325.2978n
LPC 20:2_1 C04230 11.11_593.3687n
LPC 20:1 C04230 11.12_549.3955n
LPC P-16:0 C04230 11.24_479.3374n
LPE 20:0 C04230 11.31_509.3481n
MMV020120 NA 11.57_332.2819n
3-Acetyl-11-keto-.beta.-boswellic acid_1 NA 11.61_256.1686n
LPE 18:0 NA 11.77_481.3166n
PC 16:0/16:0 C00157 13.24_733.5614n
MG 20:4_1 NA 11.86_356.2923n
MG 0:0/20:4(5Z,8Z,11Z,14Z)/0:0 NA 13.08_342.3132n
PC P-18:0/18:1(9Z) NA 13.18_810.6598n
Glycyrrhetinic acid _1 C02283 13.22_448.3550n
4-BENZOYLBUTYRIC ACID_1 NA 16.85_246.0088n
Stearamide C13846 12.58_283.2873n
LPC 20:2_2 C04230 11.40_547.3638n
Palmitamide NA 11.33_255.2560n
LPE 20:1_1 NA 11.12_502.3742n
Bufalin C08150 10.99_364.2606n
LPC 22:5 C04230 10.93_569.3479n
Moclobemide NA 10.74_268.0920n
LPC 22:6 C04230 10.73_567.3318n
7alpha-Hydroxy-3-oxo-4-cholestenoic acid C17337 10.71_430.3080n
LPE 18:2 NA 10.70_477.2854n
LPC 15:0_2 C04230 10.59_481.3167n
LPE 20:5_1 NA 10.39_499.2695n
LPC 20:5 C04230 10.39_541.3167n
LPC 14:0 C04230 10.22_467.3010n
Linoleic acid_2 C01595 9.98_297.2665n
Estra-1,3,5(10),7-tetraene-3,17.beta.-diol NA 9.87_306.1808n
Dehydroepiandrosterone C01227 9.28_270.1981n
Glu-Leu NA 9.05_220.1463n
Glycochenodeoxycholic acid_2 C05466 8.70_459.2979n
2-Methyl-N-(4-Methylphenyl)alanine NA 8.23_193.1105n
Maclurin C09951 7.96_240.0668n
2E,4E-Dodecadienoic acid NA 7.59_213.1728n
Thr-His-Glu C05471 7.54_364.2247n
C10:0 AC NA 7.30_315.2407n
Dyphylline_1 C07819 6.94_300.1107n
N-butylbenzenesulphonamide NA 6.93_213.0823n
PHIP NA 6.79_202.1205n
Fentanyl NA 6.58_402.1674n
1-Octanone, 1-(4-Fluorophenyl)-2-(1-pyrrolidinyl)- NA 6.46_291.1943n
2-Piperidinecarboxylic acid, 1-(3,3-dimethyl-1,2-dioxopentyl)-, (1R)-1-(3-aminophenyl)-3-(3,4-dimethoxyphenyl)propyl ester, (2S)- NA 5.99_502.2988n
(1R)-Chrysanthemolactone NA 5.96_185.1416n
Dyphylline_2 C07819 5.93_300.1107n
Quinoline_2 C06413 5.51_165.0791n
Met(O)-Pro NA 5.47_262.1032n
Norfenfluramine NA 5.17_203.0981n
Glucosamine C00329 4.55_179.0853n
Phe-Phe NA 4.34_312.1469n
Thiabendazole C07131 3.14_201.0402n
Fenchone NA 2.67_215.1320n
2-Methyl-6(S)-(3-pyridyl)tetrahydro-1,2-oxazine NA 2.52_224.1161n
N-Methyl-alpha-aminoisobutyric acid NA 0.55_117.0791n
Kynurenine NA 0.90_208.0848n
Phenylalanine C00079 0.93_165.0790n
Proline C00148 1.06_151.0846n
N1-Methyl-2-pyridone-5-carboxamide C05842 1.28_152.0587n
C4:0 AC C02862 1.15_209.1630n
N-Methylpropionamide NA 1.54_87.0685n
1H-Indole-3-carboxaldehyde_1 NA 1.44_162.1153n
CAR 2:0 NA 0.55_203.1158n
Carnitine C00318 0.55_161.1053n
Pyroglutamic acid_2 C00064 0.56_147.0765m/z
Aspartic acid C00049 0.65_134.0448m/z
Monuron NA 0.84_199.0690m/z
Niacinamide C00153 1.12_123.0554m/z
2-Piperidinone NA 1.72_100.0758m/z
Buphedrone NA 2.57_178.1227m/z
Theobromine C13747 3.20_181.0719m/z
Eurycomalactone NA 4.11_349.1634m/z
Caffeine C07481 4.59_195.0876m/z
4-formyl Indole(1) C08493 4.63_146.0602m/z
Adapalene NA 4.79_413.2065m/z
Cyclo(Leu-Pro) NA 5.00_211.1440m/z
5-[1-(Phenylmethyl)-1H-indazol-3-yl]-2-furanmethanol NA 5.36_305.1209m/z
S-Adenosylmethionine C00019 5.41_399.1476m/z
C10:3 AC(1) NA 5.61_310.2006m/z
Thiocarlide NA 5.62_401.2227m/z
C10:0,OH AC (Hydroxydecanoyl carnitine) NA 6.07_332.2427m/z
Metribuzin-diketo NA 6.11_185.0986m/z
Haloxyfop NA 6.21_362.0384m/z
Fluconazole NA 7.00_307.1148m/z
Etodolac C06991 7.29_288.1590m/z
His-His NA 7.81_293.1356m/z
Benzophenone C06354 7.96_183.0806m/z
1H-Pyrazole-3-carboxamide, 5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-[(1S,2S,4R)-1,3,3-trimethylbicyclo[2.2.1]hept-2-yl]- NA 8.12_458.2341m/z
21-Hydroxy-5beta-pregnane-3,11,20-trione_1 C05477 8.12_347.2216m/z
Fexofenadine C06999 8.15_466.2778m/z
MMV676588 NA 8.19_259.1302m/z
Metoprolol C07202 8.24_268.1880m/z
Tricyclo[3.3.1.1(3,7)]decane-1-carboxamide, N-[2-(benzoylamino)-6-benzothiazolyl]- NA 8.43_432.1785m/z
Morphine D08233 8.80_308.1254m/z
1H-Indole-3-carboxamide, 1-(5-chloropentyl)-N-1-naphthalenyl- NA 8.93_391.1511m/z
Dinor-12-oxophytodienoic acid_2 NA 8.99_265.1790m/z
C14:1 AC NA 9.18_370.2941m/z
1-Lauroyl-2-hydroxy-sn-glycero-3-phosphocholine NA 9.36_440.2767m/z
Digitoxigenin NA 9.41_339.2287m/z
N-(2-Hydroxyethyl)-8(9)-epoxy-5Z,11Z,14Z-eicosatrienamide_2 NA 9.56_364.2826m/z
Drostanolone C14605 9.62_322.2736m/z
9-Oxo-11-(3-pentyl-2-oxiranyl)-10E-undecenoic acid NA 9.62_311.2206m/z
Choline phosphate_1 NA 9.64_184.0734m/z
1H-Indole-3-carboxaldehyde_2 C08493 9.70_146.0602m/z
Tyr-Leu NA 9.90_295.1697m/z
13,14-Dihydro-15-keto-PGA2_1 NA 10.26_317.2086m/z
C18:1 AC NA 10.30_426.3575m/z
Epiandrosterone C07635 10.35_291.2314m/z
C18 Sphingosine 1-phosphate_2 C06124 10.37_362.2454m/z
Himbacine NA 10.40_346.2714m/z
Sphinganine 1-phosphate C01120 10.57_382.2715m/z
MG 20:4_2 C13856 10.59_361.2733m/z
15-oxoEDE NA 10.81_323.2555m/z
LPE 20:1_2 NA 10.98_508.3402m/z
2-{2-benzimidazol-2-yl-1-[(4-methylphenyl)methyl]ethyl}benzimidazole NA 11.69_367.1939m/z
3-Acetyl-11-keto-.beta.-boswellic acid_2 NA 12.12_513.3563m/z
Oxprenolol NA 12.52_266.1724m/z
SM 18:1;O2/16:0 NA 12.76_720.5876m/z
cis-13-Eicosenoic acid NA 12.96_293.2837m/z
5-Amino-1-pentanol_2 NA 14.62_104.1070m/z
Isocaproic acid NA 15.68_81.0699m/z
5-Chloro-2-methyl-4-isothiazolin-3-one (CMI) NA 14.24_131.9614m/z
PE O-18:2/20:4 NA 13.46_752.5571m/z
LPC 20:4/0:0 C04230 13.34_552.4025m/z
LPC O-18:0 C04317 12.56_510.3910m/z
CerP 18:1;O2/8:0 NA 11.79_506.3596m/z
Ipconazole NA 11.73_334.1696m/z
LPC P-18:0 C04230 11.58_508.3756m/z
LPC 24:0 NA 11.48_652.4182m/z
Plerixafor NA 11.17_503.4574m/z
Tyr-Val NA 11.12_281.1563m/z
LPC 18:0_2 C04230 11.07_506.3593m/z
Glycyrrhetinic acid _2 C02283 11.06_471.3449m/z
LPC 20:3 C04230 10.98_546.3551m/z
1-Palmitoyl-2-lauroyl-sn-glycero-3-phosphorylcholine NA 10.89_642.4927m/z
5.alpha.-Pregnane-3.beta.,17-diol-20-one NA 10.88_335.2556m/z
Choline phosphate_2 NA 10.77_184.0733m/z
5(6)-Epoxy-8Z,11Z,14Z,17Z-eicosatetraenoic acid, methyl ester NA 10.61_333.2399m/z
Corticosterone C02140 10.37_347.2190m/z
Prednisolone NA 10.35_343.1925m/z
13,14-Dihydro-15-keto-PGA2_2 NA 10.35_335.2190m/z
LPE 20:5_2 NA 10.26_500.2767m/z
C12:1 FA(1) NA 10.22_199.1693m/z
C16:0 AC (L-Palmitoylcarnitine)_1 C02990 10.13_400.3417m/z
Histamine-trifluoromethyltoluide NA 10.02_383.2036m/z
Glycochenodeoxycholic acid_3 C05466 10.00_432.3103m/z
C18:2 AC NA 9.93_424.3418m/z
Diethyl phthalate NA 9.81_205.0860m/z
Benzene, 1,3-dimethoxy-5-methyl-2-[(1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]- C00280 9.80_287.2003m/z
6-Dehydrotestosterone glucuronide C03033 9.80_463.2319m/z
Biliverdin C00500 9.79_583.2550m/z
5?-CHOLANIC ACID-3?_ 6?_7?-TRIOL_2 C17649 9.76_426.3209m/z
Glycochenodeoxycholic acid_4 C05466 9.71_450.3212m/z
Dinor-12-oxophytodienoic acid_3 NA 9.64_265.1776m/z
C16:0 AC (L-Palmitoylcarnitine)_2 NA 9.59_422.3261m/z
Sphinganine C00836 9.51_302.3051m/z
Palmitoyl-EA D08328 9.17_300.2896m/z
Eprosartan_2 C07467 9.11_425.1481m/z
.alpha.-Asarone C17846 8.97_209.1173m/z
Sabinene NA 8.92_137.1326m/z
Piperine C03882 8.86_286.1434m/z
Monoethyl phthalate NA 8.80_177.0546m/z
3,4',5-Trismethoxybenzophenone NA 8.80_273.1094m/z
4-Methylumbelliferyl heptanoate NA 8.68_289.1406m/z
C14:2 AC NA 8.45_368.2792m/z
Ectoine; CE10; WQXNXVUDBPYKBA-YFKPBYRVSA-N NA 8.35_143.0857m/z
C12:1 AC NA 8.11_342.2633m/z
Diethyl ethylphosphonate NA 7.79_167.0856m/z
C11:0 AC NA 7.76_330.2634m/z
3-(3,4,5-Trimethoxyphenyl)propanoic acid NA 7.76_223.0964m/z
Isopropyl 4-hydroxybenzoate NA 7.76_181.0859m/z
21-Hydroxy-5beta-pregnane-3,11,20-trione_2 C05477 7.54_347.2213m/z
Sorbic acid_2 NA 7.42_113.0598m/z
2-Methylindoline NA 6.39_134.0965m/z
5'-Methylthioadenosine C00170 6.25_298.0917m/z
Isatin NA 5.90_148.0395m/z
3-Hydroxybiphenyl NA 5.87_153.0708m/z
Benthiavalicarb-isopropyl NA 5.65_382.1573m/z
(4-Chlorophenyl)biguanide NA 5.51_212.0681m/z
Enoxacin C06979 5.39_321.1304m/z
N-(4-Piperidinyl)acetamide NA 5.05_143.1198m/z
5'-Fluoro-2'-hydroxy-4-methylchalcone NA 5.02_257.0994m/z
Histidine_1 C00135 4.87_156.0750m/z
7-Hydroxymitragynine NA 4.83_415.2222m/z
C8:1 AC NA 4.78_286.2009m/z
Phe-Trp NA 4.27_352.1651m/z
Hexaethylene glycol NA 4.11_300.2012m/z
N6-Carbamoyl-L-threonyladenosine NA 3.93_413.1410m/z
Acetaminophen NA 3.86_152.0707m/z
C6:0 AC NA 3.70_260.1853m/z
Pyroglutamic acid_3 NA 3.59_130.0501m/z
MMV687248 NA 3.53_321.1158m/z
Exemestane C08162 3.41_319.1648m/z
Cinchonine NA 3.04_295.1749m/z
Glu-Phe NA 2.82_295.1285m/z
Ephedrine C01575 2.67_148.1122m/z
3-(3-Hydroxyphenyl)propanoic acid C11457 2.62_167.0679m/z
C5:0 AC NA 2.54_246.1697m/z
gamma-Glutamylleucine NA 2.39_261.1442m/z
4-BENZOYLBUTYRIC ACID_2 NA 1.69_268.9981m/z
Hypoxanthine C00262 0.73_137.0459m/z
Uric acid; CE10; LEHOTFFKMJEONL-UHFFFAOYSA-N C00366 0.61_169.0356m/z
Histidine_2 C00135 0.60_156.0769m/z
Propionyl-carnitine; CE20; UFAHZIUFPNSHSL-MRVPVSSYSA-N C03017 0.59_218.1387m/z
cis-4-Hydroxyproline C01157 0.55_132.0657m/z
alpha-Hydroxytriazolam NA 0.55_359.0431m/z
N-Methylhistidine C01152 0.55_170.0925m/z
1-Azaniumylcyclohexane-1-carboxylate NA 0.55_144.1020m/z
Proline; CE10; ONIBWKKTOPOVIA-BYPYZUCNSA-N NA 0.55_116.0707m/z
Diphenylsulfoxide NA 0.55_203.0526m/z
Creatinine C00791 0.54_114.0663m/z
4-BENZOYLBUTYRIC ACID_3 NA 0.52_268.9979m/z
METABOLITES_END
#END