#METABOLOMICS WORKBENCH rachelpilla_20210310_123120 DATATRACK_ID:2520 STUDY_ID:ST001823 ANALYSIS_ID:AN002959 PROJECT_ID:PR001152
VERSION 1
CREATED_ON June 8, 2021, 12:50 pm
#PROJECT
PR:PROJECT_SUMMARY Horses receiving antimicrobials may develop diarrhea due to changes in the
PR:PROJECT_SUMMARY gastrointestinal microbiome and metabolome. This matched, case-controlled study
PR:PROJECT_SUMMARY compared the fecal microbiome and metabolome in hospitalized horses on
PR:PROJECT_SUMMARY antibiotics that developed diarrhea (AAD), hospitalized horses on antibiotics
PR:PROJECT_SUMMARY that did not develop diarrhea (ABX) and a healthy, non-hospitalized control
PR:PROJECT_SUMMARY population (CON). Naturally-voided fecal samples were collected from AAD horses
PR:PROJECT_SUMMARY (n=17) the day that diarrhea developed and matched to ABX (n=15) and CON (n=31)
PR:PROJECT_SUMMARY horses for diet, antimicrobial agent and duration of antimicrobial therapy (< 5
PR:PROJECT_SUMMARY days or > 5 days). Illumina sequencing of 16S rRNA genes on fecal DNA was
PR:PROJECT_SUMMARY performed. Alpha and beta diversity metrics were generated using QIIME 2.0. A
PR:PROJECT_SUMMARY Kruskal-Wallis with Dunn’s post-test and ANOSIM testing was used for
PR:PROJECT_SUMMARY statistical analysis. Microbiome composition in AAD was significantly different
PR:PROJECT_SUMMARY from CON (ANOSIM, R= 0.568, p=0.001) and ABX (ANOSIM, R=0.121, p=0.0012). Fecal
PR:PROJECT_SUMMARY samples were lyophilized and extracted using a solvent-based method. Untargeted
PR:PROJECT_SUMMARY metabolomics using gas chromatography-mass spectrometry platforms was performed.
PR:PROJECT_SUMMARY Metabolomic data was analyzed using Metaboanalyst 4.0 and Graphpad Prism v 7.
PR:PROJECT_SUMMARY Principal component analysis plots (PCA) were used to visualize the distribution
PR:PROJECT_SUMMARY of metabolites between groups. Heat maps were used to identify the relative
PR:PROJECT_SUMMARY concentrations amongst the most abundant 25 metabolites. A one-way ANOVA was
PR:PROJECT_SUMMARY used to compare differences in metabolites amongst the three groups of horses.
PR:PROJECT_SUMMARY Only named metabolites were included in the analysis. The microbiome of AAD and
PR:PROJECT_SUMMARY ABX horses had significantly decreased richness and evenness than CON horses
PR:PROJECT_SUMMARY (p<0.05). Actinobacteria (q=0.0192) and Bacteroidetes (q=0.0005) were different
PR:PROJECT_SUMMARY between AAD and CON. Verrucomicrobia was markedly decreased in AAD compared to
PR:PROJECT_SUMMARY ABX and CON horses (q=0.0005). Horses with AAD have a dysbiosis compared to CON
PR:PROJECT_SUMMARY horses, and show minor differences in bacterial community composition to ABX
PR:PROJECT_SUMMARY horses. Metabolite profiles of horses with AAD clustered separately from those
PR:PROJECT_SUMMARY with AAD or CON. Ten metabolites were found to be significantly different
PR:PROJECT_SUMMARY between groups (P<0.05) and are listed according to their metabolic pathway:
PR:PROJECT_SUMMARY amino acid metabolism (R-equol, L-tyrosine, kynurenic acid, xanthurenic acid,
PR:PROJECT_SUMMARY 5-hydroxyindole-3-acetic acid ) lipid metabolism (docosahexaenoic acid ethyl
PR:PROJECT_SUMMARY ester), biosynthesis of secondary metabolites (daidzein, isoquinoline) and two
PR:PROJECT_SUMMARY metabolites with unidentified pathways (1,3-divinyl-2-imidazolidinone,
PR:PROJECT_SUMMARY N-acetyltyramine).
PR:INSTITUTE Texas A&M University
PR:DEPARTMENT Department of Large Animal Clinical Sciences
PR:FIRST_NAME Carolyn
PR:ADDRESS 4475 TAMU College of Veterinary Medicine and Biomedical Sciences College
PR:ADDRESS Station, Texas 77843-4475
PR:EMAIL carnold@cvm.tamu.edu
PR:PHONE 979-412-3145
PR:PROJECT_TITLE Alterations in the fecal microbiome and metabolome of horses with
PR:PROJECT_TITLE antimicrobial-associated diarrhea compared to antibiotic-treated and non-treated
PR:PROJECT_TITLE healthy case controls
PR:LAST_NAME Arnold
#STUDY
ST:STUDY_TITLE Alterations in the fecal microbiome and metabolome of horses with
ST:STUDY_TITLE antimicrobial-associated diarrhea compared to antibiotic-treated and non-treated
ST:STUDY_TITLE healthy case controls
ST:STUDY_SUMMARY Horses receiving antimicrobials may develop diarrhea due to changes in the
ST:STUDY_SUMMARY gastrointestinal microbiome and metabolome. This matched, case-controlled study
ST:STUDY_SUMMARY compared the fecal microbiome and metabolome in hospitalized horses on
ST:STUDY_SUMMARY antibiotics that developed diarrhea (AAD), hospitalized horses on antibiotics
ST:STUDY_SUMMARY that did not develop diarrhea (ABX) and a healthy, non-hospitalized control
ST:STUDY_SUMMARY population (CON). Naturally-voided fecal samples were collected from AAD horses
ST:STUDY_SUMMARY (n=17) the day that diarrhea developed and matched to ABX (n=15) and CON (n=31)
ST:STUDY_SUMMARY horses for diet, antimicrobial agent and duration of antimicrobial therapy (< 5
ST:STUDY_SUMMARY days or > 5 days). Illumina sequencing of 16S rRNA genes on fecal DNA was
ST:STUDY_SUMMARY performed. Alpha and beta diversity metrics were generated using QIIME 2.0. A
ST:STUDY_SUMMARY Kruskal-Wallis with Dunn’s post-test and ANOSIM testing was used for
ST:STUDY_SUMMARY statistical analysis. Microbiome composition in AAD was significantly different
ST:STUDY_SUMMARY from CON (ANOSIM, R= 0.568, p=0.001) and ABX (ANOSIM, R=0.121, p=0.0012). Fecal
ST:STUDY_SUMMARY samples were lyophilized and extracted using a solvent-based method. Untargeted
ST:STUDY_SUMMARY metabolomics using gas chromatography-mass spectrometry platforms was performed.
ST:STUDY_SUMMARY Metabolomic data was analyzed using Metaboanalyst 4.0 and Graphpad Prism v 7.
ST:STUDY_SUMMARY Principal component analysis plots (PCA) were used to visualize the distribution
ST:STUDY_SUMMARY of metabolites between groups. Heat maps were used to identify the relative
ST:STUDY_SUMMARY concentrations amongst the most abundant 25 metabolites. A one-way ANOVA was
ST:STUDY_SUMMARY used to compare differences in metabolites amongst the three groups of horses.
ST:STUDY_SUMMARY Only named metabolites were included in the analysis. The microbiome of AAD and
ST:STUDY_SUMMARY ABX horses had significantly decreased richness and evenness than CON horses
ST:STUDY_SUMMARY (p<0.05). Actinobacteria (q=0.0192) and Bacteroidetes (q=0.0005) were different
ST:STUDY_SUMMARY between AAD and CON. Verrucomicrobia was markedly decreased in AAD compared to
ST:STUDY_SUMMARY ABX and CON horses (q=0.0005). Horses with AAD have a dysbiosis compared to CON
ST:STUDY_SUMMARY horses, and show minor differences in bacterial community composition to ABX
ST:STUDY_SUMMARY horses. Metabolite profiles of horses with AAD clustered separately from those
ST:STUDY_SUMMARY with AAD or CON. Ten metabolites were found to be significantly different
ST:STUDY_SUMMARY between groups (P<0.05) and are listed according to their metabolic pathway:
ST:STUDY_SUMMARY amino acid metabolism (R-equol, L-tyrosine, kynurenic acid, xanthurenic acid,
ST:STUDY_SUMMARY 5-hydroxyindole-3-acetic acid ) lipid metabolism (docosahexaenoic acid ethyl
ST:STUDY_SUMMARY ester), biosynthesis of secondary metabolites (daidzein, isoquinoline) and two
ST:STUDY_SUMMARY metabolites with unidentified pathways (1,3-divinyl-2-imidazolidinone,
ST:STUDY_SUMMARY N-acetyltyramine).
ST:INSTITUTE Texas A&M University
ST:LAST_NAME Arnold
ST:FIRST_NAME Carolyn
ST:ADDRESS 4475 TAMU College of Veterinary Medicine and Biomedical Sciences College
ST:ADDRESS Station, Texas 77843-4475
ST:EMAIL carnold@cvm.tamu.edu
ST:PHONE 979-412-3145
#SUBJECT
SU:SUBJECT_TYPE Mammal
SU:SUBJECT_SPECIES Equus caballus
SU:TAXONOMY_ID 9796
#FACTORS
#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 Horse 01 1 Group:AAD
SUBJECT_SAMPLE_FACTORS Horse 02 2 Group:ABX
SUBJECT_SAMPLE_FACTORS Horse 03 3 Group:CON
SUBJECT_SAMPLE_FACTORS Horse 04 4 Group:CON
SUBJECT_SAMPLE_FACTORS Horse 05 5 Group:AAD
SUBJECT_SAMPLE_FACTORS Horse 06 6 Group:ABX
SUBJECT_SAMPLE_FACTORS Horse 07 7 Group:CON
SUBJECT_SAMPLE_FACTORS Horse 08 8 Group:CON
SUBJECT_SAMPLE_FACTORS Horse 09 9 Group:AAD
SUBJECT_SAMPLE_FACTORS Horse 10 10 Group:ABX
SUBJECT_SAMPLE_FACTORS Horse 11 11 Group:CON
SUBJECT_SAMPLE_FACTORS Horse 12 12 Group:CON
SUBJECT_SAMPLE_FACTORS Horse 13 13 Group:AAD
SUBJECT_SAMPLE_FACTORS Horse 14 14 Group:ABX
SUBJECT_SAMPLE_FACTORS Horse 15 15 Group:CON
SUBJECT_SAMPLE_FACTORS Horse 16 16 Group:CON
SUBJECT_SAMPLE_FACTORS Horse 17 17 Group:AAD
SUBJECT_SAMPLE_FACTORS Horse 18 18 Group:AAD
SUBJECT_SAMPLE_FACTORS Horse 19 19 Group:ABX
SUBJECT_SAMPLE_FACTORS Horse 20 20 Group:CON
SUBJECT_SAMPLE_FACTORS Horse 21 21 Group:CON
SUBJECT_SAMPLE_FACTORS Horse 22 22 Group:AAD
SUBJECT_SAMPLE_FACTORS Horse 24 24 Group:ABX
SUBJECT_SAMPLE_FACTORS Horse 25 25 Group:CON
SUBJECT_SAMPLE_FACTORS Horse 26 26 Group:CON
SUBJECT_SAMPLE_FACTORS Horse 27 27 Group:AAD
SUBJECT_SAMPLE_FACTORS Horse 28 28 Group:ABX
SUBJECT_SAMPLE_FACTORS Horse 29 29 Group:CON
SUBJECT_SAMPLE_FACTORS Horse 30 30 Group:CON
SUBJECT_SAMPLE_FACTORS Horse 31 31 Group:AAD
SUBJECT_SAMPLE_FACTORS Horse 32 32 Group:ABX
SUBJECT_SAMPLE_FACTORS Horse 33 33 Group:CON
SUBJECT_SAMPLE_FACTORS Horse 34 34 Group:CON
SUBJECT_SAMPLE_FACTORS Horse 35 35 Group:AAD
SUBJECT_SAMPLE_FACTORS Horse 36 36 Group:ABX
SUBJECT_SAMPLE_FACTORS Horse 37 37 Group:CON
SUBJECT_SAMPLE_FACTORS Horse 38 38 Group:CON
SUBJECT_SAMPLE_FACTORS Horse 39 39 Group:AAD
SUBJECT_SAMPLE_FACTORS Horse 40 40 Group:ABX
SUBJECT_SAMPLE_FACTORS Horse 41 41 Group:CON
SUBJECT_SAMPLE_FACTORS Horse 42 42 Group:CON
SUBJECT_SAMPLE_FACTORS Horse 43 43 Group:AAD
SUBJECT_SAMPLE_FACTORS Horse 44 44 Group:ABX
SUBJECT_SAMPLE_FACTORS Horse 45 45 Group:CON
SUBJECT_SAMPLE_FACTORS Horse 46 46 Group:CON
SUBJECT_SAMPLE_FACTORS Horse 47 47 Group:AAD
SUBJECT_SAMPLE_FACTORS Horse 48 48 Group:ABX
SUBJECT_SAMPLE_FACTORS Horse 49 49 Group:CON
SUBJECT_SAMPLE_FACTORS Horse 50 50 Group:CON
SUBJECT_SAMPLE_FACTORS Horse 51 51 Group:AAD
SUBJECT_SAMPLE_FACTORS Horse 52 52 Group:ABX
SUBJECT_SAMPLE_FACTORS Horse 53 53 Group:CON
SUBJECT_SAMPLE_FACTORS Horse 54 54 Group:CON
SUBJECT_SAMPLE_FACTORS Horse 55 55 Group:AAD
SUBJECT_SAMPLE_FACTORS Horse 56 56 Group:ABX
SUBJECT_SAMPLE_FACTORS Horse 57 57 Group:CON
SUBJECT_SAMPLE_FACTORS Horse 58 58 Group:CON
SUBJECT_SAMPLE_FACTORS Horse 59 59 Group:AAD
SUBJECT_SAMPLE_FACTORS Horse 60 60 Group:ABX
SUBJECT_SAMPLE_FACTORS Horse 61 61 Group:CON
SUBJECT_SAMPLE_FACTORS Horse 62 62 Group:CON
SUBJECT_SAMPLE_FACTORS Horse 63 63 Group:CON
#COLLECTION
CO:COLLECTION_SUMMARY Fecal samples were collected from horses that were matched for diet and
CO:COLLECTION_SUMMARY antimicrobial agent (including dose, route and duration of therapy).
CO:COLLECTION_PROTOCOL_FILENAME Collection_protocol.docx
CO:SAMPLE_TYPE Feces
CO:STORAGE_CONDITIONS -80℃
#TREATMENT
TR:TREATMENT_SUMMARY Horses were prescribed antimicrobials as prophylaxis before elective surgery
TR:TREATMENT_SUMMARY (excluding surgery of the gastrointestinal tract including colic) or to treat a
TR:TREATMENT_SUMMARY suspected or confirmed infection.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY Five-hundred mg of feces was aliquoted into a 2ml tube, lyophilized overnight
SP:SAMPLEPREP_SUMMARY and vortexed with a 5mm stainless steel bead (Quiagen, Germantown, MD ) for 5
SP:SAMPLEPREP_SUMMARY minutes. Samples were then extracted using a methanol:chloroform:water-based
SP:SAMPLEPREP_SUMMARY extraction method. Briefly 800 uL ice cold methanol:chloroform (1:1, v:v) was
SP:SAMPLEPREP_SUMMARY added to samples in a bead-based lysis tube (Bertin, Rockville, MD). Samples
SP:SAMPLEPREP_SUMMARY were homogenized for 30 seconds on a Precyllys 24 (Bertin, Rockville, MD) at a
SP:SAMPLEPREP_SUMMARY speed of 6000. The supernatant was collected and samples were homogenized a
SP:SAMPLEPREP_SUMMARY second time with 800 uL ice methanol:chloroform. 600 uL ice cold water was added
SP:SAMPLEPREP_SUMMARY to the combined extract, vortexed and centrifuged to separate the phases. The
SP:SAMPLEPREP_SUMMARY upper aqueous layer was passed through a 0.2 um nylon filter (Merck Millipore,
SP:SAMPLEPREP_SUMMARY Burlington, MA). 500 uL of the filtered aqueous phase was then passed through a
SP:SAMPLEPREP_SUMMARY 3 kDa cutoff column (Thermo Scientific, Waltham, MA) and the flow through was
SP:SAMPLEPREP_SUMMARY collected for analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY Samples were maintained at 4 °C before injection. The injection volume was 10
CH:CHROMATOGRAPHY_SUMMARY µL. Chromatographic separation was achieved on a Synergi Fusion 4µm, 150 mm x
CH:CHROMATOGRAPHY_SUMMARY 2 mm reverse phase column (Phenomenex, Torrance, CA) maintained at 30 °C using
CH:CHROMATOGRAPHY_SUMMARY a solvent gradient method. Solvent A was water (0.1% formic acid). Solvent B was
CH:CHROMATOGRAPHY_SUMMARY methanol (0.1% formic acid). The gradient method used was 0-5 min (10% B to 40%
CH:CHROMATOGRAPHY_SUMMARY B), 5-7 min (40% B to 95% B), 7-9 min (95% B), 9-9.1 min (95% B to 10% B),
CH:CHROMATOGRAPHY_SUMMARY 9.1-13 min (10% B). The flow rate was 0.4 mL min-1.
CH:CHROMATOGRAPHY_TYPE Reversed phase
CH:INSTRUMENT_NAME Thermo Xcalibur
CH:COLUMN_NAME Phenomenex Synergi Fusion (150mm x 2mm, 4um)
#ANALYSIS
AN:ANALYSIS_TYPE MS
AN:ANALYSIS_PROTOCOL_FILE MS_protocol.docx
#MS
MS:INSTRUMENT_NAME Thermo Q Exactive Plus Orbitrap
MS:INSTRUMENT_TYPE Orbitrap
MS:MS_TYPE ESI
MS:ION_MODE POSITIVE
MS:MS_COMMENTS Sample acquisition was performed Xcalibur (Thermo Scientific).
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS peak intensity
MS_METABOLITE_DATA_START
Samples 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63
Factors Group:AAD Group:ABX Group:CON Group:CON Group:AAD Group:ABX Group:CON Group:CON Group:AAD Group:ABX Group:CON Group:CON Group:AAD Group:ABX Group:CON Group:CON Group:AAD Group:AAD Group:ABX Group:CON Group:CON Group:AAD Group:ABX Group:CON Group:CON Group:AAD Group:ABX Group:CON Group:CON Group:AAD Group:ABX Group:CON Group:CON Group:AAD Group:ABX Group:CON Group:CON Group:AAD Group:ABX Group:CON Group:CON Group:AAD Group:ABX Group:CON Group:CON Group:AAD Group:ABX Group:CON Group:CON Group:AAD Group:ABX Group:CON Group:CON Group:AAD Group:ABX Group:CON Group:CON Group:AAD Group:ABX Group:CON Group:CON Group:CON
"(1R,4aS)-7-(2-Hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid" 48456.85681 14822.24273 35339.75633 15863.99039 52851.75435 52585.78018 2853.784543 2892.438339 109666.2251 2665.599462 11917.29193 2711.164134 10683.0359 151175.1676 21088.89896 15289.71298 465412.4599 3116.134183 694167.2437 66016.73284 3276.054098 4937.232252 135997.998 11110.96353 2575.669385 5829.074405 2165.863075 4731.248845 8645.862382 62318.97188 59477.69126 7956.024248 7200.344288 7219.392545 95566.58786 178001.895 5407.898497 10307.04952 1836.85127 18607.16283 1877.208172 9543.591436 3356.487373 6885.778504 1827.270651 20339.42038 9756.549188 13987.87957 138398.4907 4939.227997 826413.1478 11417.265 64493.29284 98179.32262 88688.93355 113848.1859 50391.1774 7939.97475 3437.516439 259505.36 22773.48075 5180.535667
"(3aR,4aS,5R,7aS,8S,9aR)-5-Hydroxy-4a,8-dimethyl-3-methyleneoctahydroazuleno[6,5-b]furan-2,6(3H,4H)-dione" 5535.65501 13517.3653 3417.485901 8811.509596 3529.671709 3443.683838 3206.750435 3171.485051 3245.429803 3662.322292 3198.492406 3166.421928 4323.106584 3266.405643 3184.758029 3463.88367 3326.645775 13581.54397 3813.713878 2973.501075 3268.736887 448905.606 3208.639111 3064.156633 19057.02039 3119.13178 3026.12407 3023.884408 3033.197529 3135.642474 3173.45256 3040.226388 3005.952096 2989.603129 3810.271463 3045.541084 2973.697663 3107.483138 3001.3158 4392.440411 3102.817205 2987.07573 3070.574056 2922.762383 3021.513643 4455.331151 3123.425972 3606.520271 3591.673231 3713.154255 5250.465423 3737.259953 3807.302612 3534.21616 22644.00764 5123.67286 16752.35156 23939.77416 6001.188331 3633.660757 5207.256146 3728.732814
"(3aR,8R,8aR,9aR)-8-Hydroxy-8a-methyl-3,5-bis(methylene)decahydronaphtho[2,3-b]furan-2(3H)-one" 11535.45577 9469.527981 9578.626352 8670.838366 9944.37328 8534.291117 8736.76106 9518.144052 8691.378679 9128.206607 11417.76697 9167.942268 8480.002842 9181.197505 9085.928654 9956.759609 9565.254336 8732.651492 12428.26066 8072.097542 8339.934112 8417.203516 8699.954675 8260.5809 9254.252641 8454.211493 7915.588593 7807.084555 8001.646806 7996.916341 8146.547046 8037.056881 8021.923988 8188.40887 8214.458035 8912.656277 7992.310766 8333.765197 7950.83736 8351.453516 8040.435222 8078.39405 7790.67848 7832.808915 7933.703377 7956.907497 8304.74065 10237.59052 10006.4507 10630.24353 10484.36149 10701.81494 20121.97135 9590.480096 15684.41948 11953.82531 10314.49487 9731.126476 1155565.506 10676.47822 9735.750261 10401.30645
"(4E)-8-Hydroxy-4-(1-hydroxy-2-propanylidene)-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid" 8270.894703 7695.731164 8071.136509 7492.413868 7523.835676 7708.613309 7554.738837 7504.445166 7372.030149 7735.933339 7771.854235 7359.274922 7368.926384 7399.914316 7259.817557 15388.43138 9020.615169 7719.525678 7707.764608 7115.778954 7514.387356 8132.168445 7435.17273 8032.86795 13158.63008 7584.237047 7113.474207 7277.419133 7169.865414 7283.726752 7154.196073 7131.528981 6903.621634 7134.064342 7184.084343 7889.619799 7256.80862 7207.981958 7149.564968 8557.778752 8013.144814 7187.487792 7007.167048 7071.128448 7119.387865 7251.66771 7360.609173 8690.672262 8640.072452 8170.340405 8551.615069 10106.12627 9182.887688 8373.750511 8347.974205 78100.4587 16901.72283 63344.29872 1901275.579 10939.75756 22030.25175 8275.871466
(R)-Equol 3140.301627 152204.5854 69206.26725 250068.5934 3186.236235 271873.3384 45725.17638 692483.1154 2584.875713 311680.0606 10060.31234 250731.1723 48884.99097 165089.3836 276402.6075 23786.83356 17778.34441 2725.939834 3119.391216 22947.39392 39063.92071 2805.48887 48246.31156 193164.1046 138041.1993 78879.7495 12379.40444 21592.4892 11176.22485 20450.86796 5721.422576 13325.71112 16474.58678 25783.9105 5105.353532 8688.617907 4045.314826 2404.81439 36266.46795 136364.9606 35934.55352 2458.168566 24043.5174 29765.99118 25483.02015 46581.39395 16761.81204 692663.4231 534289.3731 3235.325264 244153.6437 843410.9105 56345.72013 61697.80794 192954.6505 41229.40578 365913.8 3246.666901 41378.73958 67941.75704 551889.0938 507334.9438
"1,2,3,4-Tetramethyl-1,3-cyclopentadiene" 10165.34331 7628.226311 5731.740586 104482.7554 25334.10304 121319.323 4655.048638 98652.48741 103924.0641 4333.257265 3922.160399 95010.13742 98791.99347 3982.17518 3753.909885 91017.39632 83183.29735 3876.754482 3893.900643 89585.9403 3671.456978 90091.05744 3649.228957 88049.8061 3727.672384 89847.85293 87053.44935 83657.07847 97167.53296 126098.6029 131827.2654 3637.232178 92772.40452 91254.19212 3660.974095 92201.12896 3606.343322 86988.37613 3589.490498 20839.78015 102644.9534 97161.77631 95081.68609 4396.096071 87497.84636 3677.101754 3586.78527 92005.69096 96619.91561 3701.322296 26505.02893 93700.78131 3904.037653 3599.674164 3703.344061 3566.600193 3525.130729 89736.94992 87854.2027 3542.840658 88686.16072 89999.19141
"1,3-Divinyl-2-imidazolidinone" 8605.095838 6020.147754 4377.402795 4295.950646 4314.412816 4275.304558 4355.947427 4315.672931 5560.235785 4476.771077 4646.20256 4379.600347 4238.741879 4677.018816 4307.531326 5680.078844 4337.108765 23442.32365 4402.645955 4294.40209 4417.394071 65188.69971 4737.110041 4360.465273 4334.569736 4315.750405 4008.315845 4225.907082 4825.656669 4125.028023 4213.041848 4230.694103 4268.389118 4394.955385 4192.097778 4221.882967 4196.75678 4187.864255 4044.762968 4154.471169 4260.441826 38583.42594 9465.506086 4099.018097 4068.96847 4823.689732 4401.489806 4648.522758 4905.940107 4759.840471 4936.229664 5060.826317 5005.40624 17673.35648 4754.705953 4895.191198 4764.153063 7498.148069 5381.471224 4792.740007 5039.984734 5776.326178
"1,5-Isoquinolinediol" 247896.7178 109932.167 97447.05265 548604.4276 6293976.685 22186.39154 167904.5286 12837.52605 9080.2702 104118.2374 8299420.19 29927.06399 150044.0084 8711324.211 285657.3747 183786.5109 204587.3786 32390.42593 9865363.454 20777.6814 84944.45102 82517.92535 378559.0836 51689.0801 9400.4001 2462999.041 192163.4065 33199.71689 82755.94725 242099.2661 91980.88155 45603.22961 172571.9374 91349.42167 71898.16147 73379.87945 116694.1472 86074.03404 46204.97347 87635.55552 21963.82763 85565.15704 79472.16576 8708.921169 406008.2642 335938.9416 82638.43738 416034.6656 7465667.788 26598.5014 282487.627 4062556.384 8809089.603 51469.426 103032.9841 43002.15959 13257737.14 185770.6641 139557.7363 860877.2037 32253.2968 4371636.355
"2,3,4,9-Tetrahydro-1H-?-carboline-3-carboxylic acid" 21994.63712 5485996.063 42127.73323 9553.038615 11665.47646 4629599.15 29831.9373 279520.1961 146221.8104 4857840.103 11581.28 7150.288217 531490.5088 2442676.949 366940.0035 23304.29794 195543.8414 133313.5449 8586.200372 4136.780097 6085.337551 127604.1925 6931.946889 118561.6134 5768.498839 5325.953943 5511.784977 4152.604184 11928.50529 42245.97352 14833.48667 4055.226374 3986.658385 4041.118104 4194.469138 129020.9495 49845.32404 74617.31016 118863.759 93957.54131 15324.06919 4354.115014 4110.281319 4130.362731 5656.899862 361636.7227 367465.5745 2101177.923 18137.50753 558864.9324 413468.2899 11646.4879 11577.26241 896972.0636 11950.25014 6808.67475 10174.26313 783228.6378 72880.24075 12715.30869 252059.3008 408372.6484
"2,3,5,6-Tetramethylpyrazine" 4337.416732 4284.190771 4218.134209 4245.277921 4647.30283 4116.827455 4182.593147 4418.005735 4226.672553 4279.155486 4229.041553 4166.92785 4129.901847 4130.370286 4063.17558 4247.187567 4438.600917 4427.882025 4290.973035 3955.855658 4122.9764 4083.845685 4179.387642 6673.681308 4054.51053 5063.392325 3852.623815 3962.166493 3946.708347 4156.840328 3965.694993 3914.265942 3849.876449 3952.142111 3975.082873 4228.562883 3926.292 3887.540297 4000.507533 4074.987153 4016.249137 3958.030875 3927.618146 3892.979826 3993.455653 6640.290959 4152.704426 4401.456294 4622.202133 530245.6726 6431.357206 4590.044645 4454.4378 859292.4283 4967.185318 4792.096656 4533.15153 4874.925406 4897.363685 6314.854178 4893.977642 47216.19731
"2,4-Dimethylbenzaldehyde" 223202.5775 250700.2985 511391.1384 86733.33473 322845.8743 111668.4081 67847.24322 336075.6747 390866.4584 221165.8235 360368.5813 457259.1542 428136.2324 244156.8897 316083.7731 270259.9368 287765.1664 393650.6699 389573.9811 219542.8634 286185.9634 295229.3216 231458.7728 351825.6173 305033.8218 384516.4005 208038.2651 230596.5137 242838.3425 162854.1906 224455.1469 218068.9598 238963.633 261492.2956 206380.0901 168648.1778 264950.1973 211038.5911 235317.7565 220519.3094 230951.0846 231284.5151 236189.0285 221994.0713 213791.1131 156974.116 369428.2518 105736.5787 408393.7146 429234.4311 391099.4763 580161.5321 430147.577 472164.244 114366.5696 481085.6538 384694.6929 366642.7074 537378.6538 551265.0966 1157581.454 1008862.002
2-Acetamidophenol 28800.77997 107823.9844 8362.654097 20559.5012 17132.73836 26173.55203 30338.80906 35792.57435 22344.68207 85397.51304 26704.62047 30046.34514 70436.68962 84242.48684 12416.53375 40700.06497 17239.60512 22010.7487 17284.21887 8064.121932 10035.70327 46395.66891 19444.0539 45820.02232 36484.10453 56945.43023 11450.38873 8953.991965 7964.517136 10492.74698 8048.656547 7579.483314 7866.997475 8068.121039 7871.22556 47570.91014 17563.36693 11419.10631 10941.37415 9883.182788 8662.292692 7917.62093 8000.175955 16957.76541 8143.700234 11251.38575 54813.36084 42702.85157 23789.87798 783307.2464 18678.89766 90191.25419 9275.753499 668345.0657 28172.40123 30342.49604 153921.5367 24063.30909 40347.46618 84571.64769 10659.2985 127191.2497
2-Anisic acid 10327.80489 46977.53698 36056.21706 41374.89993 11000.24766 47683.18375 25290.13471 28360.9767 29965.51834 49724.12791 62971.9066 24480.43319 32149.23197 29207.22441 35753.69361 29709.63802 17084.77676 44692.86743 31237.22464 7899.721863 33541.85229 44540.27061 29763.01421 25458.98816 30028.38091 24166.10917 20546.86205 23580.85678 20598.81817 22345.75207 7949.375656 7764.879975 22548.44335 23751.80612 8307.521277 74581.69385 46554.59969 20926.7377 26631.14344 25398.25575 20312.99475 26584.43151 27309.48608 20532.15801 22316.89176 35858.23273 28715.14858 31628.6154 35824.12134 14905.44113 60666.26875 41472.29414 50764.92897 34625.11763 34533.3233 23615.4857 20288.06373 43718.23657 40062.45904 16099.84879 25185.12754 46147.9715
2'-Deoxyadenosine 344428.1728 820748.9712 5392.168282 769323.9874 18717.70492 276040.8331 501414.4709 2186163.181 6689.950446 480532.908 423839.9626 1069973.527 55726.8746 264313.3201 741374.8264 538265.8421 260710.7574 26079.60096 186754.4965 43405.53342 396063.3953 15430.92613 477074.093 342201.8611 390626.0288 274060.9045 296242.8261 455310.0748 194237.8964 98278.69876 38884.32243 35628.48868 95218.76896 91853.48198 68049.83052 194197.369 117363.1855 76685.81984 133933.4244 258177.9464 176286.9176 309766.0317 191958.795 21811.51299 62033.47323 185001.9106 117609.4774 538701.8579 818261.9668 186900.7543 165002.3681 1107439.073 7967.397655 244690.5624 52324.19619 64410.96886 724882.0593 389799.3796 495019.5477 138201.1855 311415.585 726645.0906
2'-Deoxyinosine 31465.98981 2397985.723 61632.8787 1075557.638 68284.69189 622527.1681 1354711.486 1369238.901 34916.78418 1011203.455 897998.1586 1200580.84 36977.30914 468312.8713 1201304.113 1782312.418 352266.5944 27967.07414 215750.3575 161678.5756 1564538.128 83605.39305 1860875.95 1465367.636 1539878.411 1022598.933 445971.0781 414602.6379 242270.7972 199114.5001 96084.40013 146655.1839 182306.0409 446088.5789 441121.1878 440142.9526 188347.2951 125741.1841 331057.6054 367195.1633 211264.5722 1052878.333 419239.7751 348165.6319 464687.4483 536521.7674 395226.6278 1150842.207 1248058.525 112533.7275 22869.78761 1110905.973 30863.57619 2125753.202 1998015.218 1182164.116 1230299.924 1261470.624 991252.4506 3116299.208 1410135.062 1319755.284
2-Hydroxyquinoline 196807.552 19302.40523 755579.7353 1099146.871 926110.5511 38982.5114 1387758.4 140208.0584 6090.080871 8191.126161 939233.9114 428574.0848 245195.1061 884783.5797 918561.3947 238821.4929 105978.036 24629.81779 8414156.479 70166.79739 330490.1845 7238.162651 389810.4084 3405247.855 355713.3868 234920.9436 49063.79829 79292.25022 81117.03994 56032.14931 17526.89034 29051.24997 69462.27373 65467.32861 13434.5731 20833.98635 106509.9062 86995.58131 48840.70174 31759.42108 56089.69317 23484.09916 11615.43137 34206.47299 291601.241 248980.321 917911.8865 1992158.563 1322823.857 36501.87402 92680.64037 1865460.718 178721.7752 166933.7534 387073.7474 978459.9593 1399304.729 284813.3427 1819227.02 836886.038 416767.968 5745062.386
2-Oxindole 1789159.068 1090644.973 1666702.205 674364.434 1447600.449 808272.8915 503884.7437 485978.5487 133469.7609 3403857.237 221077.5864 3987224.626 509480.3718 1799921.817 824946.7626 5536668.62 974846.9394 415940.8497 2395159.087 195039.2101 2603869.387 166786.0259 714859.1891 1210684.099 3490978.55 1909380.294 247977.6448 180964.296 164865.0097 204880.0769 102745.5648 107914.3972 91068.26536 273589.0741 584764.0885 498345.2735 408833.9907 1013893.179 620612.3453 221317.7224 50956.64243 439403.2014 190333.2422 355663.0264 524980.8684 194013.0155 301190.3262 1707044.151 2324376.805 945831.8232 866953.6136 5103918.02 119545.1749 1889781.762 1400892.931 1253503.08 3492999.292 3917606.546 7213297.853 4307363.385 1082706.293 8042542.13
3-(2-Hydroxyethyl)indole 7961.909565 20022.91219 183605.5271 11777.41453 46311.67501 32874.67723 13173.19434 30490.26993 18308.10437 33027.39671 14418.17088 23236.66377 45462.439 7702.897237 10648.06104 22098.049 7120.07393 228546.7999 7818.548613 6984.91728 10709.31018 8830.368376 16444.67371 14441.77713 13178.883 31020.50419 4660.966826 4657.341523 3851.472875 4747.506907 4383.281231 3584.675133 3690.309477 4400.852479 3820.85168 3996.198838 3809.99545 3954.675297 5849.844656 7902.300761 4855.492562 6175.985577 4020.739847 4498.881904 4188.361861 9286.962352 17681.39046 19168.30496 27191.40558 126746.8833 94312.47558 154892.5632 137102.9892 43487.55026 25960.80308 148961.8058 67777.67233 29863.73805 20724.13545 39776.81217 41300.96936 86230.82992
4-Acetamidobenzoic acid 8343.776072 14428.47918 3303.93571 31381.4798 3667.404172 16245.425 20218.055 23806.04161 3310.136227 19191.73217 35413.4135 23516.66275 3262.440731 5276.572719 8713.680943 139046.1785 4553.092627 3285.354718 3994.991812 3132.985487 3809.814734 4566.168473 3225.631004 8829.495869 3315.965216 3176.191835 4296.380802 3244.065426 3080.586509 5555.89375 3963.954262 4107.297253 3408.572073 3095.422338 3090.945938 73087.44617 27503.50806 3103.810731 3098.948165 3131.709826 3872.228537 4496.429038 3084.262711 7408.606794 3088.75841 3092.399368 3247.119789 44968.84323 12800.59494 22144.46615 18714.52035 3777.88542 8280.194865 3926.528552 16565.85938 71936.15499 21369.55704 22869.81535 214193.2739 39549.35271 10429.93685 60399.06057
4-Amino-3-hydroxybenzoic acid 21973.09725 939169.1702 12694.54779 21498.26887 14391.15143 221080.7865 11112.69778 51144.09582 45794.0349 263322.4354 11684.80408 51054.36738 105613.8333 31636.53877 14037.32422 16006.90738 95548.29306 132758.6146 20202.8852 4513.768441 22109.17281 270611.9603 145786.8722 37247.8991 30790.07327 12529.27902 4844.797276 6126.400599 6367.09883 22017.24904 4571.671793 4702.771709 5893.782189 9762.040558 12484.07965 760692.2713 297149.1085 26432.15321 26243.47786 20229.60699 4686.394021 5900.474794 24308.27291 17455.43817 8661.60969 73531.01236 295632.8637 341664.3839 246151.0509 956604.5499 516215.6472 49443.73359 40382.21421 290589.5709 154494.6459 69689.22474 28608.76022 47387.38433 21312.50377 57793.50579 471412.3444 141496.8654
"4-Amino-6-chloro-1,3-benzenedisulfonamide" 4414.686737 4608.401081 4341.166337 4317.395634 4570.191109 4615.364486 4429.076547 4468.943458 4438.975354 4548.3475 5369.776887 4265.896248 4673.253712 4288.492799 4221.440773 4334.659201 4536.745774 8249.711212 4330.802157 3997.458117 4439.800981 12060.19452 4331.979744 4213.265173 4324.69323 4179.960512 4149.895046 4059.177387 3983.874804 4551.200222 4051.719505 5493.75202 4210.073415 4063.45895 5251.63264 5574.913897 5957.900118 4914.399853 4187.523577 11957.23661 4054.49071 4252.527806 6865.814577 4031.086127 4013.782793 4021.752885 4621.480296 5028.332106 4944.682957 19198.47436 5726.246384 5009.045376 5505.978041 12070.69182 370722.7411 5191.621295 5060.212748 4957.424031 5390.841446 5127.64555 5112.488915 5052.279051
4-Aminobenzoic acid 99733.06149 515847.4634 75556.02191 52819.45462 58317.26265 151249.795 58488.06332 59548.952 42299.90118 174482.499 86120.28854 64593.47253 178957.1867 96548.44673 80866.53265 94916.01623 108272.5057 235235.7532 73709.64055 25880.59838 120844.6929 113320.6032 87860.43839 50497.05493 101399.0552 57094.61495 25840.16257 24908.40834 16783.05774 124010.0918 57860.95863 16465.85054 17410.30508 17060.46767 19909.91724 82422.69385 32391.48748 40684.63477 37583.60488 41089.12297 18727.26414 17733.12515 17778.60834 17382.723 39520.94584 76805.1849 49198.46167 97123.65125 204923.4822 2748632.527 316078.4319 129965.1608 84667.55561 178740.1228 135818.7423 96350.74558 106931.2066 94875.8202 174372.7633 152230.2359 99993.43711 210812.8538
4-Coumaric acid 106971.0261 1658646.05 198933.6255 855438.2407 81969.26167 233543.4013 939091.8583 710260.6628 73748.87199 186010.0042 884560.5291 258758.1292 235943.7932 135045.777 420658.7915 396522.0426 368883.1556 88528.92521 103845.3325 28598.12055 704789.6731 55076.8415 690821.1015 526865.1125 835510.3049 621086.1176 145332.3263 180732.1088 96951.32977 108749.6233 40011.46442 53184.90233 93422.10107 66984.40183 168159.1306 234504.8808 50400.7225 27576.42564 93973.2506 133403.7692 105892.954 56738.84328 35995.2005 76834.98656 123087.8133 93085.44912 403699.7424 861757.7078 497460.163 312988.6256 496569.2561 664635.8218 298451.1369 206893.6357 857643.2016 748486.2624 256910.3079 187500.1592 1827252.635 268827.9583 3733149.593 1012148.977
4-Ethoxy ethylbenzoate 2147937.79 2243863.519 2355804.412 2436151.345 2203920.007 2312632.025 2348034.723 2190712.25 2317413.624 2144265.171 2307403.949 2088685.257 2427331.647 2151285.579 2671154.717 2272067.598 1317542.008 2319726.179 2474601.55 986234.3551 2829204.782 2231442.751 2498330.487 2047416.417 2778744.055 2171135.272 1021200.514 1114413.534 950145.7727 1038689.776 697684.6826 769296.6624 810004.7017 779934.0292 776337.6827 897133.6444 797446.0688 856290.0991 782914.5616 920585.3449 822127.603 774492.178 750535.0305 653277.9757 803079.6592 713297.359 2325689.526 3395896.637 4007954.308 4632751.065 3259488.029 4363628.871 4906862.45 4202913.969 4065464.117 4163843.308 3879675.609 3045292.102 4195149.716 3534118.364 2893952.137 2836939.998
4-Ethylbenzaldehyde 10126.3868 13127.54972 533279.6994 8626.242917 9296.130999 9333.35194 39964.49375 9032.698335 5389.269378 24815.61256 16071.22789 10860.12101 5244.419744 6788.545886 10731.58697 13833.86276 5911.935344 6605.853275 18247.15514 4899.82049 14430.58339 7203.629262 9591.973442 48325.45687 5298.201566 5083.239382 5265.510501 5000.970987 4960.92463 5117.099681 5027.563079 4899.178663 4707.210806 4924.692705 6615.051789 5088.58066 4930.111414 6816.622467 4985.815408 4966.158621 4926.466317 6902.308824 5426.234188 4940.980428 5563.570478 8005.58548 5371.941277 16189.3597 19811.95875 11052.46891 6535.651614 15391.99571 6367.75335 12204.2891 34956.72198 14350.60501 71714.40068 34309.92556 16454.91172 32291.05809 6039.689146 677852.4214
4-Indolecarbaldehyde 57922.17366 235030.5333 177384.3906 56095.14579 100713.1421 183208.5251 36823.62274 57936.15751 193541.5042 97472.83228 21343.78303 57662.66156 101116.9098 45693.51068 55574.53865 88390.18331 70642.16207 479828.0447 107982.1635 10021.47124 64953.72719 115029.4302 39919.87442 56413.31152 83396.92711 154624.8675 20478.42306 18191.66067 13000.07824 24546.77769 12038.89055 5539.578967 11765.39899 23894.99771 18583.94689 53574.40516 29402.0093 25596.2836 34001.98225 23611.56832 9764.026202 133662.5584 39171.62004 22498.023 18391.16026 31799.85101 43958.84718 59829.42584 162212.0818 251921.4308 766597.7558 75360.48372 126338.5389 461095.1409 98657.62877 47689.18514 145107.1097 99989.73118 248762.789 120346.3638 212682.1168 282822.0353
4-Methoxycinnamic acid 4886.902573 4984.488909 48307.896 8359.222393 4895.630295 4844.940554 4752.732727 10493.4453 4840.561848 5065.326323 4802.617868 4672.697848 4691.466307 4518.274804 12018.61301 672725.8012 18510.42294 5621.080764 6625.757116 3585.810729 4899.916935 5285.742949 4449.736699 4331.934594 272756.8473 4675.729909 3491.67365 3662.801428 3573.37586 3798.134296 3497.092512 3489.224624 3429.164957 3549.469097 3522.719687 3567.630529 3476.100785 3640.878604 3712.543948 3804.948124 3675.530089 3708.8981 3535.782741 3683.938393 3811.915898 3898.106896 4743.078895 5639.182942 5369.918035 5665.84709 11295.62559 7011.961329 279492.1477 5701.342292 10601.30039 123200.9578 7576.030266 5258.786884 515770.3737 5876.068848 94366.26122 5057.635755
5-Hydroxyindole-3-acetic acid 13658.51707 15872.20963 28029.78235 20329.72405 16718.62524 218640.3425 13709.49051 16390.99254 175566.9337 75811.6509 14383.23408 15738.56927 102489.1024 13985.3539 14452.33729 17903.27043 14857.74401 130378.926 13828.80876 13084.09886 15920.24559 161545.4488 13986.56987 14532.96207 17049.12216 60213.08131 13914.61109 13024.13717 13229.49038 13434.19303 13208.31236 12847.23495 13002.51034 13133.61311 13105.65477 15961.21969 14940.9209 16930.23384 15494.16616 13381.92011 13561.65432 132721.5845 30168.36518 13564.89186 13103.93575 19927.02871 14681.38528 18354.32935 40272.38791 18304.56311 65764.297 15913.22891 28821.15812 76393.44121 22036.20145 19297.64496 16293.9694 15460.19309 23618.49034 37120.93484 17982.07893 17091.08016
5-Methoxyindole 29556.72078 2962.72952 58481.00965 245079.3361 13098.62325 2851.182678 11576.29553 29369.44283 2994.731932 3323.11991 6079.695032 37409.178 2504.0118 2667.921449 53886.38774 88563.92058 5393.943282 2855.170979 9420.288687 2398.263423 150945.6615 4253.653974 14475.28042 18314.64569 70812.82221 2455.142157 2325.061127 4453.724458 9930.413567 5667.511797 2361.21524 2391.390882 2333.759502 3145.286414 2407.279679 5351.537029 13014.61477 10301.14924 2393.609736 2454.132914 2458.359844 2470.330362 2438.177967 5551.78989 13335.00973 2495.824212 7552.518345 74925.10705 33381.93504 16028.97988 28972.21857 104449.9653 209673.2378 2998.298075 25539.68516 150482.0877 2919.798959 78379.04079 2587729.038 10731.41025 464384.7452 171310.041
5'-S-Methyl-5'-thioadenosine 18857.59693 6847.188366 30896.57823 21633.00198 93693.62032 8240.623814 6756.712722 15341.46587 6977.291108 6608.665328 6494.211485 6268.946572 22663.57787 6599.227384 9801.75686 10861.07466 6524.094819 8155.93034 8617.003678 5250.158522 15026.62644 9690.863232 6254.561016 6130.724655 70068.57102 9933.808154 5377.545814 6332.283602 5679.908449 7110.878785 5437.839168 5376.34308 5298.46521 5319.070861 5543.226531 6849.158813 5474.440946 5523.081127 5567.61045 5642.616266 7865.149921 9248.797545 7037.617585 5441.767385 5843.109883 5597.664833 6641.49674 7506.234244 11761.55446 24298.84802 25793.04195 46437.73549 411203.2551 14737.37296 31063.07213 31196.73305 7719.409566 12294.70071 47017.59046 10622.18108 30666.13327 24039.20188
"6-Hydroxy-5a,9-dimethyl-3-methylene-3a,4,5,5a,6,7,9a,9b-octahydronaphtho[1,2-b]furan-2(3H)-one" 7986.331814 6334.87776 8743.125828 8026.813916 7471.943411 5977.962469 7528.029781 5891.388047 5826.923305 6021.477356 6502.783725 5923.259555 5703.824798 6854.004483 5761.934904 5794.845196 6069.659235 6078.545508 6110.956998 5586.077081 5739.671147 5655.36914 6520.470796 5709.978366 42050.57036 5809.569527 5442.217624 5585.586371 5596.02157 5634.995781 5783.367338 5468.063311 5442.591777 5620.673302 5675.230351 5522.513304 6004.011217 5462.990724 5584.471981 6211.137626 5864.614962 5518.417699 5427.61714 6610.198099 17378.01851 11887.13255 7159.767567 8093.967763 7561.39288 6706.699253 6804.651816 11147.36583 7926.876225 6722.972754 8420.984968 19563.4399 6703.308083 6756.588031 43310.12624 8413.126701 27629.50827 7809.545586
6-Hydroxymelatonin 16643.54701 55193.60551 15227.4381 18791.13212 15959.68983 88071.30794 39672.05931 21734.63393 16351.70841 147187.7221 54395.60929 26887.38035 16967.59717 58276.43808 21474.03992 67838.14555 56908.12717 281238.3076 15368.2029 13008.99559 17495.93713 194800.0811 35856.0642 61932.47052 27947.1644 16792.35019 16031.55314 15986.305 17080.53445 16833.92742 13006.45156 38937.72192 12749.33165 13037.96421 13316.9117 86736.63106 36673.5236 13869.70209 13847.00224 13945.3626 13225.51515 1074604.955 257339.4452 15684.87951 15798.0319 101272.0169 15573.75698 43391.06734 80914.29024 37156.64947 37710.98371 27316.85874 21622.7977 117955.0123 31865.52609 26371.36482 20320.50839 33064.46749 41223.91446 37187.72455 23754.01762 74769.36796
6-Hydroxynicotinic acid 4471.22853 5549.633585 4850.471694 4938.597213 4875.689005 5269.036051 5183.601882 5212.739674 4972.073869 5771.294334 5371.953335 5035.472538 8046.450112 4546.104664 4983.776942 5468.368979 6558.427033 44078.9296 7621.207831 4211.552066 5821.050791 12591.93095 4838.893832 5294.420643 5541.464566 5033.43367 5930.208848 4329.080129 4396.253529 4557.671639 4212.819163 4214.947512 4129.537442 4176.477231 4134.189687 5332.369381 6005.432201 4304.747914 4485.075436 4357.512086 4236.572536 6026.124522 4449.666312 5204.438484 4358.778061 4277.949696 5298.395079 5849.37789 6071.219035 7680.079956 6326.132114 6806.193132 6590.243644 7982.334073 6538.420964 6869.817201 7993.39419 7380.459255 6448.080996 9172.310959 8328.595082 7929.683725
6-Methylindole 6771.496109 24262.33827 6186.178668 4018.028885 15549.34041 33462.65965 3991.493597 3690.8837 16014.44897 28467.42973 3844.281223 11514.20259 57892.34895 15907.12993 11205.0338 4516.029066 3968.905882 5278.870091 18054.04754 2569.343707 6673.037909 3953.499641 4087.624982 3407.280722 3543.402431 6163.500888 2371.295995 2278.223394 1898.584122 3348.387136 1630.151126 1992.272874 1649.862106 2067.65788 2115.874067 2670.788179 2310.511438 2296.483111 2245.381461 2736.094385 2452.075427 2482.162827 2475.032652 2513.444991 2579.02329 4237.379273 8062.016485 6664.283091 8785.196798 56085.99512 43265.33362 19096.0036 5267.869378 5558.815805 26163.81599 6399.811578 26083.45028 5881.293506 13881.34113 23506.43854 5006.466776 52387.55959
6-Methylquinoline 5199.044645 843137.0072 4697.109954 5240.957492 4997.076783 657783.2275 5193.222702 40364.22964 17199.0519 684760.0537 6337.321351 4882.829428 87352.40003 303096.948 46084.44885 4877.866228 23770.33559 17762.53107 5182.00412 3930.133123 4875.350438 16021.52501 4894.598631 14252.13813 6331.228486 5059.903479 3900.646438 3945.166741 3875.684266 4145.168499 3819.205722 3852.653301 3787.510527 3839.249789 3984.94039 19085.83673 3883.895798 5498.883717 12575.75648 9852.366496 4121.238745 4136.611382 3904.958054 3924.036327 3983.963668 52003.69922 48990.91522 286103.7643 8247.660468 60837.53172 79721.34568 6511.224704 5967.430985 117290.9697 10011.16002 6468.557074 6307.292067 111248.2565 9625.17148 7244.99055 31976.30929 56404.43916
8-{3-Oxo-2-[(2E)-2-penten-1-yl]-1-cyclopenten-1-yl}octanoic acid 4675406.21 10912392.04 1218690.106 1596776.071 4467999.247 4911489.037 1368180.895 2299117.937 124213.0245 9277288.438 815867.3312 2449655.32 950150.0375 4691781.174 1041573.555 3062805.868 800936.0459 997452.5938 946670.622 341195.7669 2994802.087 655580.8204 2831573.092 616080.0074 820342.0939 289289.8162 403518.7301 595767.7905 243162.8357 632192.9737 415582.2431 224029.6623 210775.5733 274485.1112 257336.5644 1168893.268 388988.7713 827617.8879 671207.9234 665705.8293 396130.1124 64082.71545 358232.1804 528321.1972 317422.8794 3456126.612 3116279.875 2314421.041 7675246.883 4747797.99 5770446.055 3614398.761 196206.0888 4618698.391 6689955.704 3302536.644 3460496.362 8490493.112 2032725.453 3073767.167 1879767.629 3135658.627
8-Hydroxyquinoline 155682.4536 78497.35542 174004.1335 55897.2227 616802.0202 83679.63531 41020.19726 28365.63645 87362.40212 92899.30344 28746.20196 47671.96093 104334.5704 113153.8444 58868.64946 115961.4886 16093.54158 19312.69344 262722.3785 8770.647221 62781.44568 5070.68555 59638.91956 181011.3797 60487.72377 29861.72671 5637.958006 13748.84231 6769.049286 29785.86904 16046.10414 3056.701969 2967.756285 4684.050371 13806.26063 88698.50386 40659.05031 10187.96645 8212.240542 13632.80805 3090.642049 131047.8876 43238.97656 9497.772679 13407.40829 32726.07049 39898.42097 148131.1389 63167.36988 68917.95409 230600.0408 120774.1899 119778.3852 48424.71005 329453.8057 209645.4031 78894.32479 335430.6954 561395.5897 101386.226 83293.57124 407970.6261
"9-Oxo-10(E),12(E)-octadecadienoic acid" 1221046.896 4550929.794 623193.5787 1122317.477 913851.0168 532631.6587 359643.2037 640509.9906 399627.9732 1389756.358 225217.418 899466.7554 821635.851 879256.4264 587600.3352 561603.6619 658779.413 1140726.575 557540.0259 113519.0534 736501.9285 2227121.633 665273.4342 334560.8407 475846.1478 18120.19554 40645.44412 96904.62412 27050.72211 80420.95956 28967.35824 27243.42564 46995.92215 21653.60128 24037.3869 59658.35936 41956.33346 155897.8368 131305.2765 106743.7659 67839.25393 60063.58773 93470.35695 201619.6019 92462.67945 1580567.592 1516627.904 1101904.08 3112820.845 1114456.805 2801035.928 933203.8538 64294.91939 2396253.086 2850168.814 841212.4421 750121.7161 607052.5626 1324728.77 1103716.849 804975.3472 1868762.151
Abietic acid 116356.6197 24471.64838 15401.61999 17273.30442 2395898.639 45324.56131 17263.50461 10476.77452 52293.49677 15909.19283 235645.6203 47301.18753 24714.2588 17835.33345 14690.08831 8876.724898 14758.02275 9410.860959 1408408.73 29228.49151 379227.8325 78624.57609 43168.02223 14998.5128 14532.75719 12513.87938 21553.28545 19417.01153 12861.94131 9115336.367 9880508.779 319323.6527 323914.6479 169486.106 108665.3148 93126.83317 24885.81825 37587.57361 28210.60916 815082.9704 244861.8278 120402.3377 76481.43957 43043.63286 34018.60383 50425.78418 159132.4536 51237.80166 218524.6436 265535.3945 2482222.012 97904.49442 22902.23745 39982.35343 75742.57831 37417.14162 27826.31832 13876.79343 29689.57682 92335.13971 19045.63068 25693.38789
Acetophenone 170831.3042 908320.1435 21887.09163 8181.779576 3661.694731 547558.4316 23100.18616 16945.18142 42771.59272 30036.44919 17466.29998 15906.26383 100514.4476 18495.85049 15093.31934 19153.22619 20288.96984 55886.15316 12880.35112 2866.011136 16281.8328 32597.14095 9372.267314 12885.39917 19468.16858 216195.4775 15312.65936 12455.04958 2895.606745 9643.181661 18104.28825 8755.268554 2770.913381 2867.803123 2834.364558 2975.061792 3902.328856 32928.55371 17730.77536 14357.05918 2828.926431 9255.616924 11466.43307 2815.55547 2841.160548 2952.275939 13551.70603 6452.235469 6508.164351 82976.17682 43763.05749 9948.822151 24192.07147 57157.14971 24756.96728 27657.18474 16602.20547 3493.332848 25924.1475 23763.14406 23600.01761 3800.290163
Alizarin 4337.495622 4472.819668 3656.616294 3225.628599 3853.986137 4166.067612 3531.852435 3656.34741 3209.448706 4695.86015 3477.867006 3649.808557 3566.686153 3988.285013 3639.471631 14291.44585 3987.44496 3590.937052 4640.902653 2167.905036 4143.676667 3689.947245 3970.836393 2764.286514 3606.73682 3419.110879 2141.480492 2196.063801 2029.131106 2326.496081 2227.236026 1918.971184 1946.845509 2160.136382 2107.675963 2574.795528 2196.7786 2300.649054 2316.012342 2499.291741 2233.07841 2207.311708 2088.242032 2089.82901 2146.009336 3115.442432 4457.539696 38362.20381 6656.658161 5846.413985 6781.36163 36142.79392 5333.03176 5304.048096 6166.456316 5205.398047 183186.0651 6122.116195 5889.171362 104923.3505 5599.557499 5850.960192
Biotin 418167.7205 319904.1774 72094.1789 191314.6036 158445.1885 168780.4273 275034.6482 166743.4139 18706.53348 346598.1841 149916.9861 146804.3892 41934.15835 143542.9024 145344.1661 854889.7626 55099.53088 84290.89669 113496.8165 17879.45687 351274.1543 28131.6888 173940.0708 177554.9373 322598.3376 49478.25555 19181.10985 45456.88896 17577.85732 63151.16398 25840.49324 8913.297666 10887.10128 14023.72702 25911.59955 73387.76435 22016.1281 21178.17755 14889.87731 37872.18653 19116.08795 7223.948977 8883.607009 13242.68656 45282.66262 154876.882 137939.5661 296384.0336 404070.6508 48409.68173 386808.1754 437984.1128 412326.3452 36032.25926 283631.8047 583998.6333 314687.6212 564462.1134 467079.7228 473361.7354 320644.7582 320715.1429
Bis(2-butoxyethyl) ether 324875.7238 313788.2975 255577.5325 386724.2189 276460.2468 353465.9197 311105.3728 315343.5707 434010.4034 359045.1125 335914.5813 339835.1265 317627.7558 227792.0875 225523.8177 288083.006 244689.4458 268050.8445 297301.0489 121280.4542 317163.0264 216842.0205 263694.0165 268388.2814 336308.7212 253853.3348 136199.4013 143002.8045 121594.8845 117288.9151 112088.2642 113159.6639 109508.472 137997.6008 115996.3675 132483.6079 118333.692 119859.6588 135762.6775 124407.615 117240.3414 113826.2355 110279.9568 108191.8705 115648.1466 112658.9894 267699.0461 453599.7817 496608.5177 596768.4767 402398.0843 591213.5173 458100.7286 493552.4644 573030.4329 523484.2195 473890.06 256981.9131 556966.3461 545275.8754 563243.5796 513746.0011
Bis(2-ethylhexyl) amine 3520.925242 3622.772454 1889.998664 2865.858514 3066.81216 3358.113072 2864.82451 4066.406724 3426.550069 3980.502003 3726.424223 4361.816603 2445.951393 4130.011256 3306.979661 4347.539642 3025.121572 2288.087498 2550.25518 3466.794017 3382.13724 2606.437955 4632.824251 2232.179141 2342.294647 2105.610842 4669.11591 3849.109499 2398.68862 2300.597735 2554.293117 3041.985538 3241.182895 3239.6204 3723.762451 1958.640508 2907.79759 3429.762705 5113.185218 2754.909802 3623.692674 2791.589851 3419.678501 2902.060817 3637.145615 3276.469852 3180.08446 4096.54942 4400.401693 2922.925198 5172.809504 4467.532268 2843.895436 4269.532903 6614.977769 6058.339256 3798.702209 5040.5044 4029.843799 5048.368023 2902.484076 11145.39997
Bis(4-ethylbenzylidene)sorbitol 1537341.599 1607893.223 1542810.948 1916809.973 1248840.567 1950362.403 2099901.21 1618085.853 1843184.663 1520892.264 1711541.827 1405817.371 1356042.754 955641.9781 1669371.124 1158484.419 1221124.563 1301747.822 1439125.458 220657.9724 1403625.176 1322262.478 1042176.142 1087723.208 1765741.65 1042714.964 286050.7198 365269.1542 218706.4802 360661.8462 171076.9977 113145.3667 142448.579 267461.566 186868.8144 261596.3392 171648.586 227006.8605 207335.6566 293512.1007 168775.2372 152579.776 144470.0614 124134.2957 181045.0696 217109.3169 1226025.872 2295274.75 2109788.623 2978680.097 1739354.253 2828088.838 3246045.387 2578964.764 2060221.776 2282998.311 1845435.934 1313752.656 2557894.954 1874075.574 2334222.073 1859612.231
Bis(methylbenzylidene)sorbitol 1083126.187 1397809.064 2062021.724 1473053.167 1678973.378 1864369.174 2181645.068 2114064.493 2366406.459 1344434.957 2327505.279 2519874.094 914041.4475 1190305.536 1292180.737 950601.8002 1116484.472 1213859.375 1271105.001 196917.5685 774465.1856 876569.171 752264.5425 754066.7042 1378498.713 717543.7915 205295.6595 296709.5812 198041.599 298511.8687 120195.1103 76470.90522 131762.014 296564.8671 160544.0956 404014.5236 342538.0111 200235.7442 177976.7893 250419.5701 168459.3613 222847.9183 147447.9514 112367.2721 148790.0465 135246.9891 1766200.735 2407400.82 1628670.59 2392685.26 2087743.198 2700808.459 2323454.861 3074575.964 2520201.218 2869173.907 2219230.301 1235341.94 3429867.05 3158001.409 7441665.734 7478964.037
Butyl 4-aminobenzoate 30580.07317 20822.53013 2355.261698 62909.14478 47733.85687 21851.15575 4763.725967 4367.706741 5113.901091 29191.13185 683597.882 6085.523953 9653.513563 35830.59668 8087.303588 13838.83 28828.96861 2967.670318 27162.38988 3558.91276 3803.25263 8413.907428 5056.047931 9013.75731 2779.969426 2361.829115 3372.493361 8939.809073 2802.35219 30640.41891 7072.225656 1789.713188 7142.321461 4480.769791 3617.428126 15816.11291 4574.612064 3758.842346 2103.098995 9783.627486 5559.18305 1860.464436 1794.425828 1807.191614 2763.539434 21227.33358 22359.57445 46221.46311 53762.12182 22968.29097 24055.40876 25329.65462 9936.385805 31647.13257 23626.06691 111902.0542 25181.37995 14873.02291 11060.1303 4641.812956 6831.553302 33666.91697
Cinnamoylglycine 15597.02259 26346.64669 14117.62139 6620.888838 11867.64209 8632.885868 18323.32302 8434.38919 6342.193767 9058.982076 7205.393751 11901.77648 4233.14117 5920.039353 9828.903981 8332.118749 136010.2926 4893.311048 7704.983716 3738.085628 6986.803188 20993.95244 11031.42212 22364.70935 6301.44694 5603.786176 4791.421619 4116.318956 4123.542571 19506.20465 4714.633732 3661.314034 3799.091354 5285.360721 4036.343679 69089.80422 24322.19777 4366.191285 4999.356402 7750.464543 7901.319192 4614.164072 4083.707174 5439.038351 4611.887185 10006.82942 10503.40997 7054.353142 10142.63723 5675.633002 12037.92864 12226.84413 50376.94847 5876.218077 12110.67594 11290.56176 18263.18408 12131.38951 13372.99981 5807.878953 26390.34747 7876.292115
Citral 409838.0508 603625.1044 236363.6018 500692.0538 156920.53 445886.683 280733.0168 202210.0505 196987.6305 679458.5238 472351.4215 348614.2568 155000.1342 443268.4478 293919.9108 376590.3875 217003.5641 159249.2451 108616.4377 181322.4796 420834.7148 189330.375 416313.4953 245742.6325 217619.3133 80204.27122 107298.5751 138008.5212 142067.6155 133420.493 86623.94065 117054.1488 116724.7462 117790.6174 92959.88259 120886.2471 111695.4055 72724.00365 137209.1378 120547.0135 116655.5472 94171.31498 81984.60108 129730.1375 61141.82985 636241.7826 199046.1504 948889.7628 820167.4881 319597.0158 693434.2455 318007.5931 248927.0164 345927.0034 646592.2425 1153699.316 643298.1042 284013.935 492976.6577 566794.259 253084.7745 624504.0385
Coumestrol 307139.1443 65463.50684 156522.4832 71287.3076 968533.7433 48883.66791 5099.300095 4676.049852 109020.202 40047.40016 6253.556081 59777.02117 46551.17063 36966.04772 4276.439383 109019.8672 6339.911219 10447.72159 172551.9458 17976.21259 63599.77129 10425.78116 132899.0567 5277.868145 11655.24823 3158.761161 16975.43826 39900.77115 11426.50789 48695.62973 26113.13614 2538.620288 2925.835651 12237.88604 9361.10507 44645.21027 19150.13286 19980.28309 16085.84025 27104.5055 3669.051437 3005.316601 4562.869913 8037.972348 2646.928483 4082.267252 22287.92939 365185.4712 503571.0163 335927.4903 483710.7884 227905.628 144661.21 726100.4143 58165.02757 21280.87592 541027.8051 199460.0554 142284.5711 312556.7331 94331.31865 105212.3266
D-(+)-Tryptophan 663442.3257 12908822.04 176571.1462 1795372.092 1370488.098 6971357.464 2184418.401 2003860.223 6962692.413 6627068.736 849203.8325 3549137.975 3625432.873 1016163.267 1419246.116 5143373.401 2990455.329 62435668.79 1239744.963 160799.9633 2462179.703 34409390.87 2006765.25 3288792.596 4738059.484 5935373.574 723043.5772 458009.8242 247689.4215 720499.6008 317378.7748 166021.6918 256369.9019 590265.1002 608643.384 1152788.407 381396.1741 1760883.818 1710652.599 507031.147 150135.1765 12733972.43 3927228.033 648387.6367 826511.3267 2807354.78 1370940.126 2981550.197 3574662.735 16795068.35 1489617.414 2461179.261 21050356.39 13030375.64 4360605.45 3950510.816 3575297.892 2682029.951 6094593.424 2432328.609 7231072.754 5864536.682
Daidzein 15412.53527 42816.07407 23658.13786 16171.03724 35462.52623 7087.475327 5234.65172 5943.31207 193592.3007 7461.12821 26040.09692 7860.666967 126957.9404 69684.21013 5724.199724 17365.37905 41430.96673 63550.65073 22777.80193 3718.377169 20961.6444 123899.5536 32641.69276 9322.811457 33377.8113 169776.2959 42544.78849 39523.6306 5550.371776 27057.13902 4028.486517 3534.998046 5097.393876 19296.14739 18779.93959 83466.13541 45071.25861 24347.99841 17636.72235 20526.37607 5919.192465 4582.326551 3680.608153 4894.795937 12967.34654 15077.53083 87874.88923 14907.05677 66827.68533 1145302.857 61466.45693 10891.05947 34620.33746 639445.167 14956.31597 16750.61022 39827.97079 32343.7925 12750.39747 58080.17647 20458.1008 29391.51852
Decarbamoyloxysaxitoxin 3009988.674 3110210.416 3367051.096 3176650.467 2462197.232 3184250.355 3260766.84 3798368.534 3386188.983 1658549.151 4013174.192 2526309.276 3781039.587 2227904.552 3892692.911 2460657.037 2590255.313 2537126.437 2397011.315 719551.6305 2915231.797 1968337.106 2028856.171 2638692.666 3907649.475 3076157.31 934168.3486 1182888.184 709442.6653 829350.8867 348042.9114 311124.9301 348605.5247 681526.1722 449523.1107 382703.2715 373091.3552 649343.2812 587231.8434 770880.6182 564459.3703 673041.5493 405953.1827 273120.8371 425003.831 452427.7415 3862107.957 5867967.436 2366596.43 6418276.327 2765093.475 5479867.64 3219163.76 5683686.187 4684455.818 46231.25453 3943468.753 2822835.504 19141.3148 4508732.404 2973032.648 2817490.22
Desthiobiotin 41098.74788 11253.69474 10379.56514 15268.9239 8714.14349 5834.882648 47302.89918 23692.11629 13065.131 20349.43838 28360.6956 5466.750341 2498.356396 8173.93579 16771.16337 52841.43049 3922.95421 4221.88134 6696.967189 2326.578884 64078.61111 2557.889802 11633.26728 23667.64815 31439.50295 9064.054755 5501.74953 9892.790677 2407.359409 3834.44696 3753.550833 2307.927979 2236.624411 2670.705008 2396.790647 7198.524716 3431.476708 2895.991886 2310.069392 3220.011895 3735.439313 2679.044622 3191.03572 2360.319072 2351.608761 7986.028093 9598.944531 90334.68574 34658.53187 2872.850151 46779.67243 16724.80105 10071.27836 2796.026356 60342.23614 73154.86509 44486.82333 25804.81762 53856.92746 81232.15235 67829.14561 13881.09905
Diethyleneglycol diacetate 12442.16139 2575.692118 9817.618453 12161.12279 14703.40674 2323.588762 2004.848961 1958.117052 1749.177079 2243.287782 30463.6194 9487.044704 1646.255845 1929.834731 6089.88584 2730.915456 6513.979117 2018.075785 1796.845452 1433.479459 1748.935166 3013.881137 2028.492343 7137.300273 3113.305976 1767.228017 1550.515301 7068.188796 4912.091045 6827.687435 1778.233414 1519.073534 2461.166456 20019.05633 14901.45425 1575.745641 1612.843108 1636.452802 1554.627484 4379.818419 1758.43177 3856.625658 5670.414252 1580.415231 5008.314452 2049.475573 4206.038891 8412.582983 21572.82701 2203.724534 3521.666663 4746.583036 7622.278176 3059.270196 2692.572382 10201.20652 5743.881714 2436.326606 3343.606334 2214.433808 3707.541187 4919.76365
Diisobutylphthalate 7793613.468 8240838.449 7248113.569 9990028.948 8455417.205 6612466.912 9334043.079 4980998.379 6148942.075 7472519.482 9459770.007 7572991.406 7519902.767 8125035.906 7942767.028 7811077.102 8621922.464 7389416.602 6793866.046 3498499.838 7358640.406 6268223.03 6492157.159 5625943.652 7840909.098 6971269.003 3817813.47 3550508.78 3683325.83 3294228.797 3463919.279 2639143.915 3533325.218 3848688.614 3605304.883 3093450.904 3622864.039 2885315.175 3826191.942 3817816.447 3024936.562 2796625.787 3654947.412 3387010.855 3948519.15 2913695.858 9162577.406 14070413.29 13062886 14480403.59 12736672.39 14753210.6 16889815.9 13017740.88 16203345 16232350.42 13816161.59 8151013.434 15385304.95 18480332.62 13052532.89 15107717.1
Dimethyl sebacate 3296056.862 2620092.433 674995.575 3597952.988 1329395.493 1328563.173 2454514.966 2929932.405 337274.8627 3801742.127 3685739.406 3355300.823 405030.5788 3306729.244 1823564.719 8292320.082 188002.5811 1793494.425 893422.5402 812089.1521 4150804.505 1033210.783 3002812.547 1663836.203 5334878.598 1047974.544 416728.8412 964219.6376 676469.4285 1410809.574 947783.3306 491902.6034 617557.769 638764.6944 872001.0026 1211257.388 697815.0672 476093.2252 514812.4838 948566.1639 781410.6416 258895.0699 208625.9486 617318.7814 1036200.344 2915946.006 1121137.252 4721096.365 4009409.947 1358702.829 4820769.879 3570551.478 289219.4073 1478867.191 6501947.061 10430750.33 3529327.634 4824045.068 5292600.672 4195141.019 4089756.387 4811997.444
Docosahexaenoic acid ethyl ester 174998.3521 20723.17638 15652.72406 17796.49004 17345.81448 15672.27893 477950.1233 4896.979104 212284.7296 13433.33364 21663.65059 12138.66013 8705.490949 459164.9511 26575.40184 16416.18286 153613.6229 3752703.82 592179.0697 4209.392045 34868.6867 4811622.229 1243195.258 23884.98542 6845.648535 23245.13667 13783.10206 10710.45882 4858.596491 22412.29333 17095.89531 3669.751526 5128.594834 10860.04748 17116.40431 22815.57335 3991.708961 12435.94205 3721.237838 3778.752011 7886.953171 95411.56456 70541.51109 55709.65687 5427.706091 120871.4722 4051.678344 4616.367107 290642.8335 49532.36901 908960.6127 4239.945197 45900.49884 40318.88567 88090.1664 10308.42472 13377.33171 170325.8198 137211.2602 128794.51 23365.88943 5254.471456
Dodecyltrimethylammonium 85727.07922 298386.5246 237760.2683 279337.5924 70512.23664 372191.327 305872.1784 198194.8676 247753.9044 163613.9919 233748.9745 197539.4886 262328.0126 199139.698 278708.4307 291196.6865 278767.8846 256077.0957 46803.47958 35913.09357 286465.5105 317812.295 225659.4527 212753.2733 328888.4057 268086.2744 59394.58356 62344.62632 51333.22584 64379.92545 21752.71738 33355.80299 37371.74683 57173.7053 44590.01136 43704.14535 46736.9341 75023.45286 92154.31701 81026.26262 65181.8851 72133.93875 56936.34834 46591.3809 76270.90604 97181.66112 328107.5437 683876.1681 171044.7115 488248.3993 94644.39052 422122.5409 99092.79663 646407.5094 559087.0894 500744.1706 456665.1771 163594.6848 453332.8217 447305.8591 328236.9191 410768.6331
Ethyl palmitoleate 10851754.44 426451.6376 212302.9073 470913.0406 21512670.13 601952.8621 692493.2999 119942.7207 9729637.436 263733.3355 233643.1263 178895.0385 158858.2375 236792.6313 142826.5441 144782.5394 387064.1673 46267258.03 14057771 556350.7849 1104550.888 20911717.67 1358985.853 417652.0958 166627.0674 135533.3879 221292.7521 255930.8997 856149.8633 1943112.745 937364.4286 292211.1374 163750.4185 338113.1857 495598.5622 4126929.762 2342827.527 398203.253 265241.1185 849818.2746 240791.0861 739267.1479 450502.9774 132354.5997 235962.7226 1894614.772 141544.1702 108197.2414 22674336.16 444952.0796 16563553.67 215843.237 6668870.609 216487.939 2215746.295 389060.45 228967.5869 29112414.51 1419983.618 1154389.248 183936.0675 183246.1157
Ethyl paraben 319742.3096 315491.6905 346121.1531 423071.5941 357032.4036 357714.1908 357609.7123 306944.1237 348110.9443 316316.8612 384801.1496 351344.9495 370437.5984 319574.5009 414822.0983 352062.5873 332759.2389 346295.294 411084.9768 135196.384 420215.615 363571.3393 395411.65 316062.4684 412544.0595 333310.229 148494.6439 166952.5598 141187.0876 132193.1636 104288.5095 134102.0313 119529.8064 127314.3334 112215.6225 132176.8517 118001.389 123281.1902 130011.7546 144875.8023 84668.0399 138534.4706 98588.04298 99230.11054 124449.2807 112322.0153 441954.6574 539770.8562 601213.361 698013.743 487800.7479 657794.1079 708762.7619 587896.5124 591195.9806 643453.4952 609340.3115 441891.3597 667917.0219 593810.3658 429392.3342 102052.1145
Ferulic acid 80251.06162 128109.9233 305283.3104 1952789.914 87693.2905 1913893.897 1818579.24 1167777.351 108881.1223 408921.6675 1262917.518 1206660.418 135938.3004 285159.3119 574994.9859 688734.3931 1231609.206 136908.6427 117642.1094 33198.61176 907988.965 393223.5782 986467.9764 1952067.138 3145544.655 938763.2926 232907.4099 317485.7985 174326.4857 148915.3074 27158.65766 53886.9002 133020.057 155397.4658 112143.2359 92036.26127 59087.51299 42261.69744 280836.2166 366713.3865 135014.7438 21849.15555 58981.28166 132723.3894 312033.6581 176726.2447 971352.6675 1350244.041 1458983.765 1786118.76 795879.2196 2444139.146 365653.4066 999574.0391 511073.5025 922285.8997 528900.4089 352318.8564 3908257.242 810505.8276 9005769.892 2886057.612
Flavanone 2888.813287 3397.835067 2330.403339 16662.03691 2528.30608 3465.59172 2052.268891 485937.6875 1887.147539 4949.976177 3116.595385 1595801.027 9710.971063 2660.737671 8863.301228 223421.6877 2469.079989 2061.039321 2205.311648 13749.22337 2876.106509 2209.483236 2606.55209 5891.33772 39605.16161 2173.021437 1594.985932 4209.363863 5292.767712 2097.39222 1779.222748 1583.533632 1684.758399 1728.112616 1646.015626 1960.961301 26866.8494 27001.2864 1722.128369 2385.16498 2063.915462 1685.113545 1620.562177 3748.723848 2214.104728 2725.88299 2594.215215 75775.67894 4142.416963 3072.329153 4073.985421 4020.253726 4588.421637 3174.798585 3504.987471 12577.67047 3033.122792 3065.307865 12603.75111 3168.081768 5978.959599 50057.53363
Glycyl-L-leucine 49443.88187 1151299.986 11201.86339 124690.427 11613.34332 1118059.061 316816.2903 75282.7385 80657.97367 966809.9445 10402.34364 189633.7498 70770.8338 62682.76257 63344.6884 236868.9205 362951.5866 1357417.638 51635.55618 4294.220465 108669.7276 1373452.98 225395.543 155987.0781 255262.4834 88580.41478 19068.74032 44593.41232 24800.40245 40639.46954 20529.58174 10934.12205 23515.17674 19478.82621 66333.65729 236537.4515 92442.09138 148636.2389 92402.18369 26131.39072 4796.986359 1450688.054 450063.3663 53909.67632 78181.85803 342718.949 56563.02336 218360.7194 137716.9103 155193.2468 10387.4738 106645.037 80427.40735 621068.395 157378.0311 18934.46116 212723.5484 62652.6082 439585.3699 118117.3594 146368.4105 382632.977
Ibuprofen 108000.7625 116874.1019 116485.646 157242.4511 232533.1041 84447.17239 66176.98503 45266.1232 7059.167166 138144.8021 110074.4597 174617.6977 11555.97157 86753.00176 344974.8294 176479.279 31714.7601 7160.393832 38461.14514 13037.85078 79666.15946 19973.98756 198733.1237 176175.0875 285939.0793 161062.7191 16991.06746 17454.73651 35070.51794 15495.83408 6585.085044 5614.71522 9775.821874 10195.48244 16765.70435 51983.27796 15219.3281 10051.67902 24653.8522 33444.60718 196592.7077 64098.31878 15714.7281 31266.39034 35454.28122 68749.29624 30086.14714 45900.68367 80534.6223 17690.15128 86790.39187 323664.9484 1276484.267 42186.13857 584635.39 490086.4131 24197.78204 1112240.469 2304761.263 31566.10615 795212.039 266109.9158
Icaritin 4305.147408 3926.460165 8546.605102 3266.516814 3528.192152 3213.651756 2919.966512 2635.903012 2979.433843 2739.757454 3002.004784 6078.082967 2965.611296 2761.659885 2890.427618 2619.328708 4573.46428 3529.542184 3693.176465 2236.189174 3257.743514 3595.795079 2923.497873 2586.906295 2889.72845 2402.469902 2165.469271 2213.981685 2079.201943 2139.702719 2212.735521 1898.752046 1966.147558 1962.299497 2002.073353 2440.539343 2036.531833 2026.349743 1988.000117 2055.157094 2003.999546 1900.0401 1940.625665 1901.929169 1847.451225 1861.551582 2790.740595 3458.310543 4337.999839 3849.923999 6367.245134 4062.280011 281039.6205 4289.894255 4249.962965 3767.21358 3643.700164 3240.609763 4324.482319 3904.834289 4325.626448 3286.402887
Indole 4982.855001 63816.57797 3142.808443 3874.567994 3748.391934 5332.999842 3887.488276 5399.826155 54233.11423 35790.98644 4822.540307 29662.10157 105032.7152 5947.462536 4917.975533 6411.275362 5087.654367 45175.28169 3921.990944 2641.441048 12015.81671 37572.87281 4823.13263 2731.959544 3709.52892 32288.78164 2966.103828 2637.198498 2475.898388 9375.539513 2846.989564 2402.810703 2507.01455 2544.427595 2729.82893 5068.804692 2516.825185 2654.129792 3461.008728 2650.846628 2559.990241 4205.822559 2857.707392 6280.717784 2638.060407 4086.149354 29287.76136 5513.474325 15064.56199 646105.1069 19298.7963 13440.67965 47914.09285 103274.6465 14291.56943 8496.840698 20910.6357 7557.703972 5519.826259 15529.88396 4821.692154 11764.02492
Isoquinoline 49316.40251 96509.77116 49221.44996 15129.63575 15932.44669 834353.9553 13752.1786 14465.23825 393933.8963 198152.4287 18672.67121 34592.89024 260843.125 14181.76278 4577.461669 44171.51207 53354.43858 642883.7604 13728.21782 1713.533083 21018.84087 651935.9175 14421.22173 42100.5547 15526.42746 110831.5799 13775.61141 3219.844025 5321.191134 23819.2344 15562.81577 1746.296427 1672.934264 8702.403773 5939.420356 105375.343 41042.07551 41729.60003 32310.1447 11554.33743 2475.252628 485340.7212 142495.5084 12156.31341 6208.094751 175779.8104 46812.03409 21724.22316 171007.3946 56436.02385 143062.9986 29623.02122 38484.34702 296313.5896 42473.68878 23969.90365 51573.04249 56720.18902 21984.16549 29601.99255 33314.48924 71746.38048
Jasmonic acid 3227825.58 3361123.147 848239.6962 1096527.121 1061654.908 1319043.919 1264319.319 495045.8635 173664.8329 2338943.322 518313.8368 707072.6314 797620.5211 1679121.422 789282.646 3366943.929 349325.5273 30307.48024 721289.1845 105029.8394 1195716.98 42703.83929 1324422.711 911195.5275 3636191.677 234732.8278 97432.93901 156647.346 93275.12588 398689.0554 89927.67554 39391.01306 56123.76062 83919.10865 90818.2581 236891.7911 128355.1273 88958.25801 68583.54657 274753.3255 95647.65147 22979.23585 60472.62222 161489.4466 311972.857 569415.8359 541785.9243 806921.1821 2651486.072 1439128.737 1575637.026 1797608.467 59936.09371 957197.5555 1946270.41 3258124.964 2177270.849 3479737.303 4073987.601 3051381.241 3397646.612 1868751.45
Kahweol 95031.38087 39009.61233 213843.823 25161.04661 524180.7205 70080.69792 44956.64612 17066.53824 158763.578 10135.7679 45526.57765 11852.66156 23657.50784 268062.0722 95210.85338 18973.72785 3050040.328 39183.44589 878864.8016 44507.66894 29437.3639 38755.44507 192038.2334 33217.05186 16221.81104 10042.49855 13891.42322 26037.55096 18630.92907 98628.95767 86008.59112 9841.44519 12632.49298 106310.7695 219652.6143 154931.0341 9006.074783 18907.40487 16526.51303 39019.66134 19874.33355 11395.7988 11691.71756 12095.59437 11083.80162 63646.44758 44493.00468 18774.64086 269758.4435 50342.85469 1104107.45 23527.61303 42985.16147 398095.8524 83559.44805 300104.6514 175362.2868 40034.31364 11253.59669 681522.4368 24851.59791 27541.72084
Kynurenic acid 2460699.875 10023560.8 97355.65261 172684.7359 235017.4532 35318.3788 11081.46383 19530.31912 381641.1318 2233424.789 16797.93434 19839.25451 852897.2174 298175.2728 227677.9466 278262.7836 964614.8954 1379841.433 25688.50122 20347.10855 158237.1071 1657176.87 226213.7322 19549.62183 105494.6642 213056.9064 25944.11475 18794.94343 19807.80717 318299.1909 146932.8826 14562.97189 10757.00435 13573.07758 33844.09843 212591.8721 52881.55235 532955.1848 363058.4918 82020.80575 13248.93359 456015.982 387583.289 104082.2521 31028.76009 1184395.393 1347666.536 16917.06289 74722.3705 2588063.804 1426666.903 36355.84761 155810.0066 682188.419 19436.61307 613925.0678 111831.3005 442471.8502 459418.3971 328604.3355 204333.7897 38873.94461
L-Phenylalanine 2977865.54 78880815.94 174629.5352 10386238.52 10157749.6 41796474.18 14679476.08 12745952.57 55688555.73 40829911.61 5762745.518 21614354.22 57406075.94 9510249.026 9529135.601 31210060.97 26304469.33 201954208.5 7893865.298 1335349.457 17927892.14 144533619.4 14573774.42 22569440.35 37521875.39 22848745.03 4048992.695 3453886.21 1777821.616 6376714.76 2289245.21 278771.4394 1894332.034 4315055.019 8006108.177 10829768.33 2887537.693 14199775.31 11718324.08 3821081.547 845614.934 64978744.44 22546375.56 6490109.596 9012642.439 14559659.33 8856556.948 22553637.69 19822763.35 155054838.7 12025614.7 13441333.93 244444435.7 88244105.51 24379559.56 38881202.68 27086599.42 18144359.65 49110656.48 33071479.83 46228077.92 46274488.82
L-Tyrosine 11720.61186 17795.88323 4362.00298 5148.905056 4375.091405 7153.728837 4538.206796 4533.493872 16783.48321 10399.50444 12037.06403 4633.590288 14802.00444 4852.944928 4463.89309 5041.606638 6174.342233 151095.8431 4430.723484 3934.577436 4496.177121 89155.25617 4215.394531 4534.469753 4957.335286 4485.809163 4035.523226 4063.930076 4120.604264 4789.862747 4355.516321 3861.655845 3940.363956 4023.510816 3878.31565 3961.184461 4076.705801 4022.123359 4104.432025 4296.796596 3949.253983 128395.277 35206.00155 3953.292581 3950.631016 4010.608581 4295.880819 5249.651928 5105.670021 9174.500909 5369.567022 6696.870293 11473.77654 7351.681916 5351.18439 8477.16415 5459.227282 5143.922767 9334.07889 5603.490169 5523.83549 5504.132102
Methocarbamol 6415.534887 5993.347681 5180.661803 5188.891676 5607.413674 7173.113397 5250.661903 5134.228395 4943.661389 6660.72734 5535.037808 5223.69294 4845.995772 5243.291368 5428.947962 5743.266896 5003.571784 12130.42989 5952.053846 4688.200791 5259.56998 5609.675204 7004.536365 5448.25202 5799.681239 4898.071758 4742.603541 4750.718783 4662.012414 4667.86094 4737.164637 4653.032618 4541.03329 4600.517156 4579.376289 4982.714893 4546.135624 4676.581773 4654.597444 4775.3408 4624.079948 4816.886509 4707.530246 4591.02647 4637.193277 5054.54815 6115.094841 5965.360693 7596.398092 18055.59634 7378.298442 6848.467045 7890.369018 6539.885787 7168.903328 7298.941853 6245.040012 48479.82073 7727.045796 1939352.627 6828.361565 8096.190916
Methyl indole-3-acetate 97371.56917 235273.6291 49640.27903 205768.0784 161473.7723 223459.6193 67707.28956 69872.87309 420789.7817 156812.1568 1777137.681 165360.584 567834.1197 168781.8691 60890.24172 76465.73053 147810.2213 1391065.01 131477.6319 15885.18337 98186.68913 1519794.483 59601.72937 110669.4197 108567.5787 139005.721 25356.19192 33344.96387 17549.49838 99285.52479 15623.5831 15352.94499 24780.39407 18365.66846 24481.68728 612305.1442 244586.2341 39201.86935 30166.98217 51230.32567 18587.94738 249341.3202 80788.48819 12817.1533 37683.7878 314183.5235 84041.20774 109372.5466 234036.6822 722468.0872 122907.1233 184715.4231 17151.23803 887273.7162 119210.0201 315868.4256 211273.6197 201532.7009 50237.76205 161134.2337 103431.9534 408206.802
Methylparaben 3246.132729 19960.78722 18609.68586 19939.36462 3046.58447 3894.253311 19738.18179 18414.47139 2120.570207 21937.95186 3221.118086 8001.854738 20203.56182 2989.846272 3676.234735 17679.78692 2774.482309 2341.931793 19171.64439 1895.085435 3231.85424 18883.03545 19121.65357 18569.43926 42604.78703 2342.386747 1792.270915 16953.47196 1823.256105 2356.820207 19736.51869 16775.23228 1941.666045 16088.26448 19233.39716 18500.42266 16846.16942 16850.18857 17065.40407 2320.936721 2092.744589 17652.39354 1821.010705 18876.26688 1906.454242 17419.10216 21940.7726 529379.3161 24848.72684 20888.80703 4577.899676 24091.37856 5155.966886 18131.5977 3938.52195 24063.05287 22141.2984 3444.45805 4526.287657 23714.48879 24001.90746 21189.78527
MMAI 4590.020059 5944.036048 5737.194447 6285.787419 5320.252443 5422.81731 5570.447267 5441.037667 5331.435631 5425.891192 5094.445107 5582.204765 5309.434378 5533.080806 5179.694183 5577.963196 5166.790797 4889.580373 4950.613968 4299.040846 6050.108952 5820.391711 5009.397567 5841.950317 1853923.064 25266.23524 4282.091993 4455.427983 4524.561895 4315.378529 4335.773842 4201.565656 4250.061473 4346.27876 4319.134871 4468.220268 4365.246272 5535.558521 4393.369891 5482.962552 4403.565275 4786.671321 4462.201148 4488.400251 4558.043919 4480.196727 5191.599556 110282.885 6312.091569 8301.266385 6650.756056 6638.542198 6573.643965 8176.248797 11549.08341 7099.768548 6773.955857 5977.036806 6636.273676 7620.019738 7691.512867 7054.357921
"N,N'-Dicyclohexylurea" 11926.3312 110580.0126 10238.85363 10793.45977 2865.284331 6631.26594 38861.8913 21717.99219 9694.284277 6631.450429 6417.431227 8667.852993 4539.106471 4149.814573 6091.178223 13425.3776 2619.772982 5081.48073 2580.763529 2541.158729 3003.290556 2246.972681 2808.108089 4920.242427 2718.578994 6044.758152 4213.686481 3724.748327 3190.997341 1725.800536 1907.399472 1905.455221 1449.158406 1890.53624 2372.383673 4027.185485 3522.64688 2766.120922 2533.925028 3099.156849 2845.780767 1715.833404 2073.828096 1643.542643 1747.078258 2563.790808 1805.498224 2466.682223 3490.148468 1928.500737 3707.653852 2757.158791 9858.737886 2033.551135 2957.685589 2970.336531 2429.694648 2709.01458 2940.905296 2641.494018 2359.800603 2351.592373
N4-Acetylsulfamethoxazole 20359.18745 5215.627 6500.406079 10859.70265 13262.27466 6363.526468 29905.01714 40696.94364 4210.99546 6098.55864 19393.02058 21671.98728 3688.510391 12214.37152 11333.32615 20849.83892 6562.462761 4669.224374 8014.502145 3314.861789 14244.49397 6717.933618 18978.14692 14762.84314 10331.71579 15964.95211 3523.592005 9513.065815 3644.757573 4606.673867 4148.022842 4528.903536 7588.62576 3544.522894 4690.853384 3781.71584 3614.934369 3670.508909 3922.777419 4006.683932 5698.764268 3995.684648 3605.721822 3515.171419 3818.85932 9296.851138 5162.88563 23046.36403 15461.50723 5740.720498 14171.19483 26120.00658 26728.00161 6156.754015 31465.95944 18317.58931 96895.82488 28419.18935 1595636.857 16432.14255 18453.349 21140.41288
N-Acetyl-DL-tryptophan 9136.720975 152290.0831 33803.72629 6762.444939 9918.658425 18596.01994 51624.65069 19290.05517 13762.95007 81608.71779 56252.2992 6123.393843 23738.56851 5484.775551 5016.096004 80689.35009 60892.82784 409034.7512 11328.89414 12657.45353 9203.91639 30101.81696 13140.22562 11124.40006 5454.569329 11067.54749 4258.284926 6119.727393 4544.61232 9425.926716 6623.978694 14273.02534 4846.418892 15145.0453 11127.69626 81990.06592 18685.70055 4806.240089 8841.274036 7015.400133 5299.935777 16824.90067 4080.136994 7587.20458 4083.446625 23615.01184 20005.22784 18376.80189 14282.13533 121304.0075 68111.81434 57208.16288 90919.78563 132019.9654 32159.80941 302535.8633 7776.271827 34075.50093 13035.57019 18549.44328 184659.5591 25711.75466
N-Acetyl-L-leucine 125821.6601 65347.59248 46367.37663 74203.66031 88508.90472 59889.22705 23751.13627 35797.00626 117868.7525 58514.42221 58992.535 32638.03283 341602.553 62145.94871 41421.03672 99056.29616 75511.78303 1574245.334 143830.9799 9843.831736 111473.7323 365387.11 39503.11457 73932.64774 110694.299 49123.09086 10783.95727 15516.9379 9767.431754 32646.2634 10502.77315 10792.22395 9578.225714 9473.252896 25346.16391 89135.75584 38684.04012 9538.207381 22770.3208 13257.27534 11668.96837 319608.0406 91964.4588 14000.79823 16806.40211 276206.6706 23315.82182 55901.17392 71191.85369 671765.3962 266737.0191 89103.75145 1246238.499 441144.4948 141921.0301 111489.6085 110917.1482 136288.8972 178519.3487 103722.0475 209039.1622 138492.7882
N-Acetylserotonin 23790.17627 10329.11609 9106.834213 14536.40185 12003.90759 12344.61205 150951.6257 8941.353882 18395.56189 144670.815 106639.664 11450.48234 16874.69583 9751.147188 12247.66842 11252.52126 101196.5047 21354.08598 15403.10331 9316.791969 228116.68 8914.367099 138440.8924 12145.0231 39219.6947 94189.42603 7284.813985 8375.858686 9468.248435 7406.479742 8099.857181 6739.547725 15137.36944 8033.534479 10790.36896 8105.972711 7075.077198 9181.255129 12945.53862 7389.161263 8372.216246 7599.503862 6787.730687 7641.888529 9777.965826 6983.61093 323898.6209 95194.17517 214762.7485 43065.84806 67505.96562 49423.70146 23809.46018 12141.07174 292312.4262 95554.28216 14488.20432 118395.1475 40786.32726 41256.17225 42673.01819 40328.05245
N-Acetyltyramine 28880.68524 47756.27341 40285.51515 116170.9951 138545.8013 92568.91855 10711.1477 35747.10576 405477.7481 186836.1015 29941.45989 33111.284 819646.4325 98610.67184 23685.68191 85738.85689 73601.54542 588418.0798 15693.9973 9328.149935 61514.96711 17881.24298 53246.32272 14147.48833 95094.19167 1500721.62 141751.7238 39395.69047 8386.758236 34431.63831 8313.109705 7311.239908 7942.36598 18061.61837 34602.00663 20363.94047 10293.13463 47363.36377 137091.4986 16791.54217 14771.84748 36462.30539 15385.40622 18559.46411 7353.582792 83786.60533 105775.5232 102430.2093 58052.87145 1170351.655 682067.146 167231.4897 12178.74442 2685010.545 264378.4673 77232.15336 144402.5773 24903.23497 42240.23094 55240.20319 180920.9758 73262.27477
N-Benzylformamide 15580.66683 31277.49308 27014.04957 11085.09123 20472.68027 34944.78792 11427.75958 11656.80409 25328.83634 23584.8827 11148.42285 16240.73961 45172.48849 16453.69558 17290.55148 39210.86276 25494.54575 300280.992 18757.05945 7861.391058 17463.49659 119920.5665 10688.45309 9860.863839 31085.56347 34538.21199 8781.931645 7784.00449 7792.779302 9061.876253 7781.162538 7887.660753 7812.527187 7890.464929 8048.695573 78957.27588 30777.35399 9067.197969 9286.92659 8133.454985 9002.873942 37965.77567 12383.87573 7820.856156 7874.232355 23542.29592 12353.30656 20067.01059 21561.71258 115633.9195 25030.37599 18450.85581 25213.29829 104390.6235 22655.46859 13371.03166 27213.26395 18549.31532 34580.11829 28542.18648 20429.83877 69642.95847
Oxprenolol 46038.76506 64835.50285 3668.053005 19195.21319 26529.71459 32720.56002 21673.75453 8875.141165 3802.892104 64616.26703 24669.21306 11692.06745 3613.881023 30068.44926 3690.626267 24162.81661 13649.64581 5415.120421 8121.233957 4092.857318 9159.111397 3876.251265 14183.87764 15203.50447 3700.319572 3594.183596 3446.564997 3581.514028 3520.026976 4067.86438 3531.632912 3413.241663 3451.506255 3519.287053 3527.025463 9849.617503 3365.996956 3760.166786 3438.495208 3431.677731 3503.296974 3617.000828 3519.681988 3382.447291 3429.331736 18215.19966 6756.265225 45793.02056 96092.84385 31573.32616 40716.4535 12935.25794 4909.159408 36219.51865 55015.68397 25450.95334 27438.90003 63983.30825 4493.574035 39132.52304 4501.62749 23497.86046
Oxyphenbutazone 8115.671741 32250.93664 6618.682118 8854.298247 13418.89879 62757.95433 9160.678401 6566.23444 1091359.154 178379.788 12396.80124 10628.23814 286182.1373 50961.11746 6188.555373 7354.441577 6523.382842 6139.621687 2103279.65 5245.846246 7836.272712 6498.060797 6689.022401 5566.408468 6590.471425 5310.660557 63495.47001 101508.3813 3210.963776 4690.897074 2866.291964 3274.544438 2711.75041 3398.448927 5763.214891 4845.596217 3987.162682 4473.287509 3971.351653 4643.454691 4030.28624 4055.634536 14341.67344 3997.926745 4238.940599 92888.41489 212492.1146 23404.9088 14115.82247 8790.022867 11498.18883 8158.021013 8136.532318 11165.04364 9746.923661 10627.35836 15177.61482 828253.7888 10083.01426 111253.5389 8228.741228 14228.67007
PEG n5 13941396.45 12315410.63 9454776.515 11422453.99 14018106.84 12112981.67 12257952.97 11757383.25 9178697.327 10115927.44 10824274.29 10981140.22 10738899.54 8675176.559 9968106.155 9554252.94 11373622.72 10015412.23 11988570.86 1459075.383 11935151.88 10236128.33 9003614.119 6984830.419 11228036.57 9465061.812 1870016.708 2632088.056 1793972.999 3092895.752 1184153.463 694022.3773 1098711.68 1920320.415 1462498.422 2208723.349 1521608.006 1767617.367 2090478.173 2987352.504 1557540.48 2263638.702 1346269.772 1080809.479 1713191.669 2316423.756 12003223.08 17713618.25 23408119.28 25375320.36 24391025.45 20787720.41 19131398.78 23572417.07 55522534.43 21674676.74 24091280.35 14953079.45 25826386.22 24708407.05 14834633.22 12342086.49
PEG n6 24432170.8 23521752.83 17187431.66 21584741.42 19679396.83 22339374.6 23955127.74 22244851.73 18509734.41 18664637.31 21164336.47 19306239.25 22131775.75 17456646.26 19077499.14 18912883.98 19864957.05 20371038.68 25928091.42 3322838.275 22348441.12 21161714.35 17920183.13 13610826.74 21824117.63 19034214.25 3846329.346 5343800.122 3530510.667 5695357.595 2518224.977 1473410.813 2236934.8 3933481.158 3336405.945 4463627.56 2836206.674 3592163.957 4121710.61 5884396.721 3972420.713 4547015.281 2832029.466 2198034.296 3572807.072 4381481.145 23368700.27 35786520.07 61347213.73 39553781.18 38063109.46 45428323.56 39347283.55 38495278.38 132644502.9 40467680.73 43575843.47 24118869.04 42753608.43 35469242.88 27242024.66 23799062.7
PEG n7 20220704.57 16670791.86 15451993.91 15287470.37 22144947.29 16137283 12998694.22 15809269.73 18059442.95 11912300.56 17644802.16 8664306.694 10917642.99 10586020.51 14381496.77 12169099.98 17086960.72 15341718.56 15711558.23 2162494.578 16741994.53 14210217.3 11783384.75 10607218.27 14606497.03 13863621.59 2634857.08 3594690.51 2430499.925 4150670.494 1637142.38 1007557.671 1495194.802 2308070.065 2192959.239 2289738.695 1791671.692 2663094.004 2692834.079 3896615.552 2306314.642 2948241.847 2115649.204 1553365.518 2388393.974 3430851.873 15529169.27 30945711.41 28336737.54 31809929.4 25876501.85 33440736.89 23640667.34 29470278.23 112238387.4 27444352.59 32352304.54 18714175.35 29748813.74 30813331.79 18691603.97 16544668.85
PEG n8 4878805.405 3651926.184 3204546.858 3470687.092 8720946.961 3552929.552 3480281.88 2391186.323 3950394.448 2228821.393 3173232.617 3676893.104 3012612.904 2304474.315 3311812.81 2637663.997 5041105.49 3291805.373 3436363.482 462643.9851 3960264.556 3366301.928 2413669.475 2348056.902 3311751.068 3061809.588 466537.2004 739916.3891 547451.2841 694673.678 532773.9496 216371.9841 334606.0594 592263.0531 486320.2874 576107.4079 411295.4879 591897.2893 631310.4762 885722.3506 588282.4064 712654.9991 469532.667 365454.3067 547126.7409 675822.9762 3594200.646 6328893.064 6193982.936 8395856.573 7931889.472 6789186.229 4973988.084 6873164.273 64125079.24 6630448.597 7679708.039 5448668.654 6870662.458 7262704.929 2765209.966 3918507.485
Phenacetin 231064.7217 22128.00871 3152.306103 12396.07744 32208.47116 15508.1835 11789.83699 2977.177717 13969.95842 22436.94054 15591.2439 8031.153955 29057.33286 16371.84607 6805.169954 22084.9136 32348.45157 301586.4075 101597.2248 2238.05829 32296.87511 15697.58136 16566.09596 5968.886803 15721.82145 7386.060891 2521.961841 2737.266863 1959.276232 35129.14234 23203.91844 2584.566286 2990.515132 4422.50741 4135.371762 7523.671248 3714.083415 3801.373065 4946.491626 9765.087325 2076.763945 9450.744352 2680.263351 3278.580357 2081.511325 8112.924788 3575.524514 12588.22651 55581.50027 26227.221 164039.0841 22409.01273 22718.93839 10467.59077 62101.20015 31987.37608 16862.14386 42127.00348 22341.65802 29164.42949 10091.63914 13310.31735
Pilocarpine 6430.308689 4513.577975 4164.549469 4275.996894 23313.91982 5830.932942 4189.976179 4242.375151 4216.815596 4512.024924 146683.254 4243.921048 6978.04256 4054.839839 4310.108297 4273.334822 4280.344315 22015.38922 4183.844782 3927.260644 4440.164488 5540.233406 4307.226092 4051.899901 4236.216957 4221.153501 4025.456099 3953.564261 3950.967004 4432.534229 4193.332231 3897.453717 4241.874918 4027.723144 3980.859735 4493.329007 4080.741988 3976.327762 4089.54927 4076.315234 4828.376317 4311.507253 4092.374156 3861.201216 3833.189706 4004.957822 6404.094737 4712.202667 40468.90621 5974.747553 9137.544518 4877.11495 5462.096586 7705.432162 5252.976694 4828.52371 6670.273894 60470.23788 5953.235864 6090.859119 4875.133545 9688.022656
Piperonylonitrile 170805.7087 183731.7405 31617.76848 77701.36352 102416.4621 154638.5577 50298.42669 86235.99474 229024.0175 364582.4316 50322.97487 128390.5655 278783.8623 163824.1863 82586.4839 199410.34 147717.8587 339306.8417 204539.1322 25130.44037 81359.31959 442009.4164 155258.5618 41148.1402 103284.459 150006.7782 18710.35152 27897.07893 19952.25834 50840.50255 24971.85745 16451.01654 14825.50846 34348.93474 54630.79255 306291.1828 144809.1033 36609.70484 39395.80349 35014.23969 25611.44412 180369.8602 64976.99576 32509.7101 26862.53516 49954.01584 93694.23568 144363.9756 242509.3511 403410.1728 302106.4642 145661.4747 127449.6242 1150755.954 136414.8716 118841.1406 220434.3637 242359.1659 355247.2262 270124.5098 96766.84321 383705.6599
Resorcinol monoacetate 8800.91381 15721.30303 14431.92656 12229.38766 55229.12344 15122.98457 9441.307444 9307.555623 39410.96246 9606.985109 16899.35442 9332.41067 15976.33195 9160.831502 14220.81199 16091.51908 31726.90908 53913.11823 19978.96577 8853.837894 10419.89049 13067.90537 9064.928132 14997.75099 12076.64933 24184.10811 8921.309227 9953.302712 8917.70935 9493.489294 8810.954917 8750.316109 8641.296645 11437.2099 12619.18466 16921.79667 8695.15885 10064.15391 8784.186826 8900.537192 8998.356303 14307.64948 8565.394704 9578.946977 10192.53499 11618.03263 13604.66089 11969.43302 12094.3399 22634.62515 53831.72443 10066.85001 731858.8183 45390.7593 12297.8578 26093.85126 11910.13081 18379.74016 19513.30656 14697.70064 46380.24421 40384.55373
Sulfadiazine 11065.96429 14235.62409 11296.88283 11427.39038 11902.58257 14031.24119 11315.15341 148513.6785 14331.32576 22508.86043 11082.41536 11029.47455 12414.45167 18664.0333 19163.98269 20855.7413 6668941.369 31649.88546 11228.45365 10652.14289 21874.68665 14020.86768 10900.68173 16669.89877 23063.40676 11069.37956 12810.97709 11185.17342 10840.99173 11217.5737 10876.73574 10497.82009 10629.96137 10838.71291 10862.5457 12130.34952 10271.9243 10758.93233 10589.8899 31548.08305 18907.95683 10951.34334 10839.92924 10551.49111 10537.54768 15985.5929 11291.1226 12087.33386 12386.21868 26206.05644 12656.7118 31447.89306 20707.59817 12726.86399 13660.1237 23176.48921 15544.77906 20651393.02 1040405.382 15900.00402 15164.29747 24718.18547
Sulfamethoxazole 6746.265858 7229.846651 5699.394147 5152.339038 7955.097296 7435.64176 5321.204019 10323.54614 12263.2645 9894.970287 7119.02025 8178.801406 6548.602601 5360.094888 5223.854989 7310.158964 6092.738004 5556.75212 9944.600284 13511.90405 5355.548868 6432.10665 5164.469114 5649.18696 5628.890702 4959.135122 4711.604819 4816.136103 4787.148281 5486.139108 12402.00978 11602.24117 4919.107874 4917.198008 4823.862739 11449.50756 11618.61512 13112.73038 5026.961176 4943.296312 11551.42035 4861.42178 5002.684468 4882.109955 4813.262495 4967.338103 5343.842872 8286.710187 5784.327599 5912.035989 6067.539067 5682.069836 5883.021828 5835.154086 6977.000431 6538.449466 7543.951516 8585.922009 2474450.093 6072.563813 5901.27283 6540.633314
Thymidine 96269.98461 314847.2152 17732.3964 1130480.572 24163.24804 612436.2213 1598738.884 1710141.928 48749.47066 1024908.322 534334.277 2116433.505 32226.92095 1084884.148 1515452.664 3071691.766 537517.0006 125913.555 172294.8984 118766.4145 1363139.231 301432.8963 995337.3836 2152962.696 2651457.313 1438998.251 237166.3245 310997.6875 231262.8412 168598.7837 78160.56418 83871.99489 105543.7014 198382.6067 253792.6546 374163.2463 216832.6901 177299.41 543503.8947 330640.7682 113437.9326 422180.5107 150066.4952 151430.4283 383587.1504 710233.4644 378258.754 1886197.526 1862001.202 174225.0681 34937.21119 1738766.93 21826.33971 1878910.863 732983.2573 664978.8603 2148137.655 1115412.708 780774.1883 2011676.294 2524964.825 5255843.261
Thymine 551340.782 21739451.73 8936457.428 6956393.749 8622515.052 8988189.846 7338320.309 4679921.815 6093766.02 13355889.46 6426778.77 4209584.253 15049177.78 2629786.722 6902341.638 11141881.8 4932227.572 5159457.325 4132305.665 733059.4269 7012000.323 15737693.01 8069808.631 9048216.852 11098801.44 16473875.49 2390438.391 1653693.944 784718.4647 1686233.283 582936.8714 464067.7969 784143.0811 1961751.074 1553128.104 1226956.103 877478.1726 2411842.218 2436215.367 1583415.847 801624.0557 7663416.296 2900645.767 1281720.043 2201715.144 1675357.296 3443067.996 6642204.833 12759957.8 36937108.43 15142465.13 7985138.335 15480461.63 27484594.01 10521198.47 16586551.54 13817798.31 9902483.195 8225420.877 14186740.83 24194285.65 14153348.89
Tolycaine 26545.86452 60047.80597 7151.043565 18493.39781 10287.81665 101427.9131 31386.58128 35034.69383 8937.576538 100944.1234 13009.82883 46958.78506 7270.901538 37699.90794 25291.77057 106290.0596 30780.6927 318618.3855 15118.04312 7036.048899 43656.76495 102773.808 40876.4422 8674.237527 63796.577 12634.96494 13061.3236 10832.33011 8920.594874 6852.125523 7437.452212 6963.606689 7964.684994 7345.134006 6846.576186 112024.8644 39796.72295 6860.173071 10127.36468 9653.980391 7037.12142 1106350.771 290676.1655 22431.52624 11945.44172 33912.51417 18482.89178 48139.41313 44161.59894 31960.35087 21080.17951 116435.6747 62210.79096 82627.76948 61342.01223 37972.97404 20585.70979 37092.72815 138174.9631 33673.14906 73930.77156 60925.49969
"Tramadol-N,N-didesmethyl" 4892.390956 4701.797 2908.227676 3427.961809 3537.238962 2957.553535 3366.492167 3157.219568 2154.594847 4679.051016 3371.229274 3669.742657 2304.673105 4507.76658 2880.146236 5018.309944 3152.943723 2944.821449 2886.918986 2342.873491 4602.400796 2524.54561 3593.465432 2706.856421 3993.910296 2229.227794 1985.470326 2060.055152 2094.297998 2591.133352 2251.407762 1812.640489 2001.634932 1901.612326 2343.534983 2568.94803 2064.028525 2213.36316 2345.763822 2526.235617 2112.977919 2029.470515 1939.199644 2023.874577 2116.166093 3156.260231 2922.081731 4196.923835 6065.002557 3827.503016 6124.869419 3728.673297 3341.470289 141863.7895 5890.971375 6584.59167 3629.71439 4792.118239 4828.042607 4799.261471 3696.329548 4987.613282
trans-3-Indoleacrylic acid 640852.7391 12816964.55 159310.9385 1755632.948 1345185.551 6882619.394 2076177.016 1977140.093 6860989.218 6527019.144 739543.9671 3500784.241 3564947.216 997109.9023 1391704.016 5085337.779 2915732.891 61847321.3 1217661.612 144067.8866 2414567.963 34056679.87 1925553.9 3244183.687 4677914.116 5826779.602 706068.5416 440205.5462 226823.4866 699773.8109 298791.1171 149016.8562 234965.1978 568527.5629 591830.4146 1135635.328 361601.3724 1730226.923 1683010.879 490072.5647 132504.0721 12588280.21 3857940.876 628809.9328 807732.5208 2767490.862 1327500.847 2933309.101 3460901.734 16615505.13 1446667.708 2411729.029 20758427.99 12923186 4089397.389 3906615.919 3534171.763 2609498.262 6002536.427 3128210.532 7151015.8 5763795.098
Tropinone 47260.13034 10960.91789 74205.68884 15542.27272 15853.14962 13602.57159 16798.09771 65764.18588 13884.78457 24575.25235 15741.49493 42612.67319 10447.15404 17219.29913 24862.04944 44916.08898 18987.08841 602414.6305 23423.18492 5670.747241 47827.93033 5524.534998 9275.100987 4999.645457 50976.6812 10944.3916 57434.15995 103118.762 11902.66785 10210.51426 4023.741203 3872.778746 3806.658699 4081.001485 5698.858237 7175.00134 5165.933152 4213.602311 3959.241741 14508.02642 6179.799793 68747.75213 54968.10667 25590.79626 9281.241133 4712.942377 31088.81622 28547.88111 22106.1952 12119.69964 113294.1499 37974.71266 294579.1013 233351.0027 130934.1095 120868.1603 35904.8734 64411.98776 370958.6373 30296.77775 174087.913 203270.0833
Valpromide 18369.98477 23558.01214 20612.80945 13167.50302 7656.465474 29122.26715 11754.95867 12330.16978 36359.21356 21397.62031 14810.09691 12183.61819 16319.69707 14324.50207 21752.04646 14327.41402 11931.05356 37767.19203 13138.50485 8531.330859 11672.92877 69706.85561 9317.471573 14228.60667 13117.78128 12750.03722 11552.83757 9995.873648 7559.820743 7746.12609 8343.694727 6141.819008 7143.948043 5263.096431 8344.492076 7730.526521 13237.76173 13636.58775 9987.795172 11206.21747 9814.195248 16769.74986 11736.46935 10438.48766 10521.69302 12416.87149 21869.3516 36786.04633 34247.92647 23868.1354 23896.33869 20492.60654 18465.29273 25236.13075 20943.70338 17358.96577 22858.21056 24557.57804 25485.19065 20089.40014 26743.35765 22238.44871
Vanillin 232699.5926 78920.39662 104373.7818 102018.9948 222241.2774 132493.7446 111181.8023 156635.9338 140886.2013 152949.813 156820.748 97941.85482 81061.71366 94118.49199 112487.6842 122519.3331 425797.7052 117109.1511 726064.9779 11338.64838 143002.8212 110041.8681 156881.1984 86275.00107 123393.2279 146249.0361 28300.88881 34114.18224 27017.98744 74186.82771 36273.51348 7737.919047 12967.53109 28627.7276 87253.15738 183330.8211 35151.78053 13935.46478 18368.56189 35339.66928 22226.21678 18134.93738 10763.99919 10332.23396 20960.70377 26894.18576 208013.4955 285936.9986 459954.7312 195508.6819 2158516.53 206529.6661 634308.7574 227577.0433 486078.8056 197151.5075 209855.1545 339342.1837 381379.8692 278387.5595 349978.9905 292733.9046
Xanthurenic acid 241063.4485 796319.272 7231.03271 14783.75766 18614.5444 14836.10422 6779.165528 7220.890468 41603.55236 250951.8696 14163.65893 7277.006252 92790.18052 8288.404195 6920.17729 35814.32473 182629.5132 185141.9702 8249.301331 6370.562032 7010.284394 107694.6051 23578.88615 7229.925105 7053.710772 8438.583516 7559.934321 9146.454443 10305.33822 6647.263846 6436.102129 6502.626519 6619.155564 9525.4025 9185.853382 6612.959545 6500.431108 8549.356148 6448.2209 17841.79559 9556.470907 6821.294597 15471.3511 6258.40931 9047.946238 6965.423774 660974.2439 69450.732 8720.927138 421714.3041 66906.60645 8535.698042 9305.609388 8276.646759 8433.52045 64122.96528 9389.729975 24768.84295 68827.6546 12932.00272 8050.777507 10805.44551
a-Linolenic acid 88402.09952 34176.43981 24205.75315 28224.16971 328191.2142 23896.97512 8862.937441 9136.157247 106601.07 8269.036053 8006.626005 7457.67772 17720.71096 18428.70624 16888.92098 14796.96931 17407.12786 859055.4984 323710.1349 7960.477731 34012.45939 8721.298232 54996.51967 21869.45078 16489.51918 18877.11671 13298.63632 15036.2608 18972.01523 127739.7624 95660.0527 19115.76559 17077.33342 16538.64055 23569.75063 185050.2071 97754.08854 19589.56177 15678.07482 33551.16918 16071.65489 37354.41507 9989.623639 14424.3888 15450.59939 20497.35384 20066.86074 16965.85356 311963.0958 25470.42352 1130736.147 18166.75943 4528212.302 63881.14889 43497.17502 11949.58953 14332.73323 406919.7271 30196.19383 38531.05587 16784.9849 14078.5271
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name Formula Molecular Weight RT [min]
"(1R,4aS)-7-(2-Hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid" C20 H26 O4 330.18318 8.566
"(3aR,4aS,5R,7aS,8S,9aR)-5-Hydroxy-4a,8-dimethyl-3-methyleneoctahydroazuleno[6,5-b]furan-2,6(3H,4H)-dione" C15 H20 O4 264.13639 6.297
"(3aR,8R,8aR,9aR)-8-Hydroxy-8a-methyl-3,5-bis(methylene)decahydronaphtho[2,3-b]furan-2(3H)-one" C15 H20 O3 248.14134 5.019
"(4E)-8-Hydroxy-4-(1-hydroxy-2-propanylidene)-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid" C15 H22 O5 282.14687 4.924
(R)-Equol C15 H14 O3 242.09429 6.629
"1,2,3,4-Tetramethyl-1,3-cyclopentadiene" C9 H14 122.1099 9.987
"1,3-Divinyl-2-imidazolidinone" C7 H10 N2 O 138.07958 4.845
"1,5-Isoquinolinediol" C9 H7 N O2 161.04781 6.61
"2,3,4,9-Tetrahydro-1H-?-carboline-3-carboxylic acid" C12 H12 N2 O2 216.09002 4.458
"2,3,5,6-Tetramethylpyrazine" C8 H12 N2 136.10021 5.354
"2,4-Dimethylbenzaldehyde" C9 H10 O 134.07338 8.417
2-Acetamidophenol C8 H9 N O2 151.06352 4.788
2-Anisic acid C8 H8 O3 152.04768 6.882
2'-Deoxyadenosine C10 H13 N5 O3 251.10195 2.011
2'-Deoxyinosine C10 H12 N4 O4 252.08604 2.63
2-Hydroxyquinoline C9 H7 N O 145.05294 7.077
2-Oxindole C8 H7 N O 133.053 6.421
3-(2-Hydroxyethyl)indole C10 H11 N O 161.08424 7.379
4-Acetamidobenzoic acid C9 H9 N O3 179.05838 6.144
4-Amino-3-hydroxybenzoic acid C7 H7 N O3 153.04282 3.599
"4-Amino-6-chloro-1,3-benzenedisulfonamide" C6 H8 Cl N3 O4 S2 284.96448 3.124
4-Aminobenzoic acid C7 H7 N O2 137.04784 3.562
4-Coumaric acid C9 H8 O3 164.04756 7.17
4-Ethoxy ethylbenzoate C11 H14 O3 194.09439 8.736
4-Ethylbenzaldehyde C9 H10 O 134.07332 3.254
4-Indolecarbaldehyde C9 H7 N O 145.05297 7.36
4-Methoxycinnamic acid C10 H10 O3 178.06314 4.537
5-Hydroxyindole-3-acetic acid C10 H9 N O3 191.05849 4.646
5-Methoxyindole C9 H9 N O 147.06851 6.962
5'-S-Methyl-5'-thioadenosine C11 H15 N5 O3 S 297.0901 3.724
"6-Hydroxy-5a,9-dimethyl-3-methylene-3a,4,5,5a,6,7,9a,9b-octahydronaphtho[1,2-b]furan-2(3H)-one" C15 H20 O3 248.14159 5.845
6-Hydroxymelatonin C13 H16 N2 O3 248.1165 2.246
6-Hydroxynicotinic acid C6 H5 N O3 139.0271 2.268
6-Methylindole C9 H9 N 131.07376 8.307
6-Methylquinoline C10 H9 N 143.07365 4.457
8-{3-Oxo-2-[(2E)-2-penten-1-yl]-1-cyclopenten-1-yl}octanoic acid C18 H28 O3 292.20382 8.076
8-Hydroxyquinoline C9 H7 N O 145.05298 5.73
"9-Oxo-10(E),12(E)-octadecadienoic acid" C18 H30 O3 294.21967 8.343
Abietic acid C20 H30 O2 302.22485 9.988
Acetophenone C8 H8 O 120.05772 6.706
Alizarin C14 H8 O4 240.04217 7.976
Biotin C10 H16 N2 O3 S 244.08839 5.704
Bis(2-butoxyethyl) ether C12 H26 O3 218.1883 8.813
Bis(2-ethylhexyl) amine C16 H35 N 241.27717 7.834
Bis(4-ethylbenzylidene)sorbitol C24 H30 O6 414.20467 8.634
Bis(methylbenzylidene)sorbitol C22 H26 O6 386.17318 8.424
Butyl 4-aminobenzoate C11 H15 N O2 193.11052 7.855
Cinnamoylglycine C11 H11 N O3 205.07424 7.464
Citral C10 H16 O 152.12026 8.317
Coumestrol C15 H8 O5 268.03717 8.457
D-(+)-Tryptophan C11 H12 N2 O2 204.09009 3.5
Daidzein C15 H10 O4 254.05791 8.017
Decarbamoyloxysaxitoxin C9 H16 N6 O2 240.13375 8.417
Desthiobiotin C10 H18 N2 O3 214.13207 6.906
Diethyleneglycol diacetate C8 H14 O5 190.08429 7.358
Diisobutylphthalate C16 H22 O4 278.15183 9.027
Dimethyl sebacate C12 H22 O4 230.15174 8.098
Docosahexaenoic acid ethyl ester C24 H36 O2 356.27167 9.18
Dodecyltrimethylammonium C15 H33 N 227.26141 7.982
Ethyl palmitoleate C18 H34 O2 282.25579 9.344
Ethyl paraben C9 H10 O3 166.06318 8.734
Ferulic acid C10 H10 O4 194.0581 7.36
Flavanone C15 H12 O2 224.08367 7.612
Glycyl-L-leucine C8 H16 N2 O3 188.11609 2.091
Ibuprofen C13 H18 O2 206.13079 7.283
Icaritin C21 H20 O6 368.12612 8.73
Indole C8 H7 N 117.05825 7.86
Isoquinoline C9 H7 N 129.05807 7.411
Jasmonic acid C12 H18 O3 210.1255 6.842
Kahweol C20 H26 O3 314.18832 8.487
Kynurenic acid C10 H7 N O3 189.04277 6.561
L-Phenylalanine C9 H11 N O2 165.07917 2.458
L-Tyrosine C9 H11 N O3 181.07401 2.906
Methocarbamol C11 H15 N O5 241.09525 7.034
Methyl indole-3-acetate C11 H11 N O2 189.07912 7.858
Methylparaben C8 H8 O3 152.0474 7.614
MMAI C11 H15 N O 177.11539 2.252
"N,N'-Dicyclohexylurea" C13 H24 N2 O 224.189 8.548
N4-Acetylsulfamethoxazole C12 H13 N3 O4 S 295.06288 7.385
N-Acetyl-DL-tryptophan C13 H14 N2 O3 246.10072 7.196
N-Acetyl-L-leucine C8 H15 N O3 173.10543 5.953
N-Acetylserotonin C12 H14 N2 O2 218.1057 5.133
N-Acetyltyramine C10 H13 N O2 179.09471 5.118
N-Benzylformamide C8 H9 N O 135.06862 4.98
Oxprenolol C15 H23 N O3 265.16818 3.964
Oxyphenbutazone C19 H20 N2 O3 324.14757 8.288
PEG n5 C10 H22 O6 238.14184 3.779
PEG n6 C12 H26 O7 282.16805 4.508
PEG n7 C14 H30 O8 326.19434 5.138
PEG n8 C16 H34 O9 370.22064 5.679
Phenacetin C10 H13 N O2 179.09475 8.174
Pilocarpine C11 H16 N2 O2 208.12128 3.585
Piperonylonitrile C8 H5 N O2 147.03234 5.498
Resorcinol monoacetate C8 H8 O3 152.04748 4.225
Sulfadiazine C10 H10 N4 O2 S 250.05247 3.956
Sulfamethoxazole C10 H11 N3 O3 S 253.05213 6.222
Thymidine C10 H14 N2 O5 242.09062 2.979
Thymine C5 H6 N2 O2 126.04322 2.328
Tolycaine C15 H22 N2 O3 278.16334 4.693
"Tramadol-N,N-didesmethyl" C14 H21 N O2 235.15725 8.072
trans-3-Indoleacrylic acid C11 H9 N O2 187.06345 3.504
Tropinone C8 H13 N O 139.09992 7.265
Valpromide C8 H17 N O 143.13128 8.243
Vanillin C8 H8 O3 152.04757 6.293
Xanthurenic acid C10 H7 N O4 205.03781 6.688
a-Linolenic acid C18 H30 O2 278.2245 9.748
METABOLITES_END
#END