#METABOLOMICS WORKBENCH htian_20221003_104927 DATATRACK_ID:3487 STUDY_ID:ST002307 ANALYSIS_ID:AN003769 PROJECT_ID:PR001479 VERSION 1 CREATED_ON October 7, 2022, 2:02 pm #PROJECT PR:PROJECT_TITLE Metabolomics Discovery of Aryl Hydrocarbon Receptor Activating Metabolites from PR:PROJECT_TITLE the Human Microbiota (Secondary fraction 4 MS1) PR:PROJECT_TYPE Bacteria supernatant PR:PROJECT_SUMMARY The aryl hydrocarbon receptor (AhR) is a transcription factor that regulates PR:PROJECT_SUMMARY gene expression upon activation by small molecules. It plays a significant role PR:PROJECT_SUMMARY in the innate immune recognition of bacteria and response to exogenous molecules PR:PROJECT_SUMMARY in the human host. By stimulating host immune cells with microbiota metabolites, PR:PROJECT_SUMMARY the AhR signaling enables microbiota-dependent induction, training, and function PR:PROJECT_SUMMARY of the host immune system. AhR is a potential target for developing therapeutics PR:PROJECT_SUMMARY to treat myalgic encephalomyelitis/chronic fatigue syndrome (ME/CFS), cancer, PR:PROJECT_SUMMARY and aging-related diseases. A variety of bioactive molecules can act as AhR PR:PROJECT_SUMMARY agonists, including the metabolites and derivatives of indole and tryptophan. PR:PROJECT_SUMMARY However, given the ligand-binding versatility of AhR, new methods are needed to PR:PROJECT_SUMMARY discover novel AhR agonists. Herein, we report an analytical workflow for the PR:PROJECT_SUMMARY deep discovery of AhR agonists from the secreted metabolome of bacteria. We also PR:PROJECT_SUMMARY describe a method of targeted discovery of AhR-activating metabolites and report PR:PROJECT_SUMMARY a correlation analysis of the AhR activity with the concentration of endogenous PR:PROJECT_SUMMARY metabolites that identified significant common AhR activators shared by PR:PROJECT_SUMMARY different strains of bacteria in the human microbiome. Principal component PR:PROJECT_SUMMARY analysis of relative concentrations of indole compounds clusters different PR:PROJECT_SUMMARY bacteria species, providing a possible means for evaluating the regulation of PR:PROJECT_SUMMARY the bacteria indole pathway. PR:INSTITUTE University of Connecticut PR:DEPARTMENT Chemistry PR:LABORATORY Yao Lab PR:LAST_NAME Tian PR:FIRST_NAME Huidi PR:ADDRESS 55 N. Eagleville Road, Unit 3060, Storrs CT 06269 PR:EMAIL huidi.tian@uconn.edu PR:PHONE 8606341143 PR:FUNDING_SOURCE NIH-NINDS and NIH-NIAID #STUDY ST:STUDY_TITLE Metabolomics profiling of the secondary fractions 4 of bacterial culture ST:STUDY_TITLE supernatants. ST:STUDY_TYPE MS quantitative analysis ST:STUDY_SUMMARY Separate LC-MS runs of AhR-active and inactive HPLC fractions of bacterial ST:STUDY_SUMMARY culture supernatants were used to identify differentially expressed compounds in ST:STUDY_SUMMARY the active bacterial strains. ST:INSTITUTE University of Connecticut ST:DEPARTMENT Chemistry ST:LABORATORY Yao Lab ST:LAST_NAME Tian ST:FIRST_NAME Huidi ST:ADDRESS 55 N. Eagleville Road, Unit 3060, Storrs CT 06269 ST:EMAIL huidi.tian@uconn.edu ST:PHONE 8606341143 #SUBJECT SU:SUBJECT_TYPE Bacteria SU:SUBJECT_SPECIES Bacillus megaterium, Enterococcus faecium #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 - SAM_F4_1-1 Bacteria:Enterococcus faecium | AhR_activity:Inactive Discribtion=Secondary fraction 4; RAW_FILE_NAME=SAM_F4_1-1_50XConc_CORTECS-T3_21min_1to90B _Flowrate300_MS1_20200221.mzXML SUBJECT_SAMPLE_FACTORS - SAM_F4_1-2 Bacteria:Enterococcus faecium | AhR_activity:Inactive Discribtion=Secondary fraction 4; RAW_FILE_NAME=SAM_F4_1-2_50XConc_CORTECS-T3_21min_1to90B _Flowrate300_MS1_20200221.mzXML SUBJECT_SAMPLE_FACTORS - SAM_F4_2-1 Bacteria:Enterococcus faecium | AhR_activity:Inactive Discribtion=Secondary fraction 4; RAW_FILE_NAME=SAM_F4_2-1_50XConc_CORTECS-T3_21min_1to90B _Flowrate300_MS1_20200221.mzXML SUBJECT_SAMPLE_FACTORS - SAM_F4_2-2 Bacteria:Enterococcus faecium | AhR_activity:Inactive Discribtion=Secondary fraction 4; RAW_FILE_NAME=SAM_F4_2-2_50XConc_CORTECS-T3_21min_1to90B _Flowrate300_MS1_20200221.mzXML SUBJECT_SAMPLE_FACTORS - SAM_F4_3-1 Bacteria:Enterococcus faecium | AhR_activity:Inactive Discribtion=Secondary fraction 4; RAW_FILE_NAME=SAM_F4_3-1_50XConc_CORTECS-T3_21min_1to90B _Flowrate300_MS1_20200221.mzXML SUBJECT_SAMPLE_FACTORS - SAM_F4_3-2 Bacteria:Enterococcus faecium | AhR_activity:Inactive Discribtion=Secondary fraction 4; RAW_FILE_NAME=SAM_F4_3-2_50XConc_CORTECS-T3_21min_1to90B _Flowrate300_MS1_20200221.mzXML SUBJECT_SAMPLE_FACTORS - MSR_F4_1-1 Bacteria:Bacillus megaterium | AhR_activity:Active Discribtion=Secondary fraction 4; RAW_FILE_NAME=MSR_F4_1-1_50XConc_CORTECS-T3_21min_1to90B _Flowrate300_MS1_20200221.mzXML SUBJECT_SAMPLE_FACTORS - MSR_F4_1-2 Bacteria:Bacillus megaterium | AhR_activity:Active Discribtion=Secondary fraction 4; RAW_FILE_NAME=MSR_F4_1-2_50XConc_CORTECS-T3_21min_1to90B _Flowrate300_MS1_20200221.mzXML SUBJECT_SAMPLE_FACTORS - MSR_F4_2-1 Bacteria:Bacillus megaterium | AhR_activity:Active Discribtion=Secondary fraction 4; RAW_FILE_NAME=MSR_F4_2-1_50XConc_CORTECS-T3_21min_1to90B _Flowrate300_MS1_20200221.mzXML SUBJECT_SAMPLE_FACTORS - MSR_F4_2-2 Bacteria:Bacillus megaterium | AhR_activity:Active Discribtion=Secondary fraction 4; RAW_FILE_NAME=MSR_F4_2-2_50XConc_CORTECS-T3_21min_1to90B _Flowrate300_MS1_20200221.mzXML SUBJECT_SAMPLE_FACTORS - MSR_F4_3-1 Bacteria:Bacillus megaterium | AhR_activity:Active Discribtion=Secondary fraction 4; RAW_FILE_NAME=MSR_F4_3-1_50XConc_CORTECS-T3_21min_1to90B _Flowrate300_MS1_20200221.mzXML SUBJECT_SAMPLE_FACTORS - MSR_F4_3-2 Bacteria:Bacillus megaterium | AhR_activity:Active Discribtion=Secondary fraction 4; RAW_FILE_NAME=MSR_F4_3-2_50XConc_CORTECS-T3_21min_1to90B _Flowrate300_MS1_20200221.mzXML #COLLECTION CO:COLLECTION_SUMMARY Various strains of bacteria were cultured from the microbiota of either healthy CO:COLLECTION_SUMMARY volunteers or ME/CFS patients at Jackson Laboratory for Genomic Medicine CO:COLLECTION_SUMMARY (Farmington, CT). The derived bacteria were cultured overnight in tryptic soy CO:COLLECTION_SUMMARY broth (TSB) media. Cells were pelleted, and the supernatant was filtered through CO:COLLECTION_SUMMARY a 0.22-micron filter to prepare cell-free culture supernatants. Supernatants CO:COLLECTION_SUMMARY were stored at -80 ℃. CO:SAMPLE_TYPE Bacterial cells CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY 200 µL of MeOH was first pipetted into each column to condition the sorbent. TR:TREATMENT_SUMMARY Columns were then centrifuged for 2 minutes at 110 xg. The procedure was TR:TREATMENT_SUMMARY repeated three times. Second, 200 µL of water was pipetted into each column to TR:TREATMENT_SUMMARY equilibrate the sorbent. Columns were then centrifuged for 2 minutes at 110 xg, TR:TREATMENT_SUMMARY and the procedure was repeated three times. Third, the samples were loaded into TR:TREATMENT_SUMMARY each prepared column. Each loaded column was placed in a new 2-mL centrifuge TR:TREATMENT_SUMMARY tube. Columns were then centrifuged for 2 minutes at 110 xg. Columns were again TR:TREATMENT_SUMMARY centrifuged for 2 minutes at 110 xg. The flow-through was collected as the TR:TREATMENT_SUMMARY fraction FT. Fourth, 200 µL of water was added to each column to wash the TR:TREATMENT_SUMMARY sorbent bed and release very polar metabolites. Each column was placed in a new TR:TREATMENT_SUMMARY 2-mL centrifuge tube. Columns were then centrifuged for 2 minutes at 110 xg. The TR:TREATMENT_SUMMARY wash was collected as fraction W. Fifth, 200 µL of an elution solvent (80% MeCN TR:TREATMENT_SUMMARY in water, v/v) was added to each column. Each column was placed in a new 2-mL TR:TREATMENT_SUMMARY centrifuge tube. Columns were then centrifuged for 2 minutes at 110 xg. The TR:TREATMENT_SUMMARY eluates were collected as fraction E. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Semi-preparative HPLC was performed on a Shimadzu LC-10A system equipped with SP:SAMPLEPREP_SUMMARY binary mobile phase pumps, a high-pressure valve with a 200-μL sample loop for SP:SAMPLEPREP_SUMMARY manual injection, a column oven, and a UV-Vis detector (dual channel SP:SAMPLEPREP_SUMMARY monitoring). The column was Atlantis T3 prep (10 x 250 mm, 10 µm for particle SP:SAMPLEPREP_SUMMARY size, and 20 mL of bed volume; Waters). The column oven was at 40.0 °C. The SP:SAMPLEPREP_SUMMARY sample injection volume was 180 µL, and the mobile phase flow rate was 3.000 SP:SAMPLEPREP_SUMMARY mL/min. The binary mobile phase system consisted of 0.1% formic acid (FA) in SP:SAMPLEPREP_SUMMARY water as solvent A and 0.1% FA in acetonitrile (MeCN) as solvent B. The method SP:SAMPLEPREP_SUMMARY profile (% for Solvent B at runtime) was 1% from 0 to 5 minutes, 95% at 25 SP:SAMPLEPREP_SUMMARY minutes, 95% from 25 to 29.9 minutes, and 1% at 30 to 35 minutes. The UV-Vis SP:SAMPLEPREP_SUMMARY detector was set to monitor 214 nm for universal detection of compounds and 280 SP:SAMPLEPREP_SUMMARY nm for detecting aromatic compounds. The full extracts of supernatants were SP:SAMPLEPREP_SUMMARY desalted by Targa C18 Macro Spin columns (200 mg of sorbent) and reconstituted SP:SAMPLEPREP_SUMMARY using water with a concentration factor of 2.5. In the low-resolution SP:SAMPLEPREP_SUMMARY fractionation experiment, starting from 3 minutes, ten large HPLC fractions were SP:SAMPLEPREP_SUMMARY collected every 3 minutes, producing 9-mL fractions. In the high-resolution SP:SAMPLEPREP_SUMMARY fractionation experiment, starting from 12 minutes, eighteen small HPLC SP:SAMPLEPREP_SUMMARY fractions were collected every 30 seconds, producing 1.5-mL fractions. Collected SP:SAMPLEPREP_SUMMARY fractions were dried using a vacuum concentrator, followed by lyophilization. SP:SAMPLEPREP_SUMMARY The dried fractions were reconstituted in water, transferred to a 96-well assay SP:SAMPLEPREP_SUMMARY plate, covered by an aluminum plate seal, and stored at -80 °C. SP:PROCESSING_STORAGE_CONDITIONS On ice SP:EXTRACT_STORAGE -80℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Lyophilized samples of supernatant full extracts were reconstituted with water CH:CHROMATOGRAPHY_SUMMARY and analyzed on an SYNAPT G2-Si mass spectrometer equipped with the electrospray CH:CHROMATOGRAPHY_SUMMARY ionization (ESI) source coupled with an ACQUITY UPLC H-Class system (Waters). CH:CHROMATOGRAPHY_SUMMARY The MassLynx v4.1 software was used to control the LC-MS system. A CH:CHROMATOGRAPHY_SUMMARY reversed-phase column (CORTECS UPLC T3, 2.1 x 150 mm, 1.6 μm particle size, CH:CHROMATOGRAPHY_SUMMARY 0.52 mL of bed volume, Waters) was used. The autosampler temperature was 4.0 CH:CHROMATOGRAPHY_SUMMARY °C, and the column oven temperature was 40.0 °C. The sample injection volume CH:CHROMATOGRAPHY_SUMMARY was 10 µL with a full loop overfilling factor of 2.0. The mobile phase flow CH:CHROMATOGRAPHY_SUMMARY rate was 300 µL/min. Solvent A was 0.1 % FA in water, and solvent B was 0.1 % CH:CHROMATOGRAPHY_SUMMARY FA in MeCN. The gradient (% for Solvent B at runtime) method was 1% from 0 to 1 CH:CHROMATOGRAPHY_SUMMARY minute, 20% at 15 minutes, 90% from 15.1 to 19 minutes, and 1% from 19.1 to 21 CH:CHROMATOGRAPHY_SUMMARY minutes. The PDA detector operated at a sampling rate of 20 Hz. The absorption CH:CHROMATOGRAPHY_SUMMARY UV-Vis spectrum range was 213 to 500 nm at a resolution of 1.2 nm. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME ACQUITY UPLC H-Class CH:COLUMN_NAME Waters CORTECS UPLC T3 (2.1 x 150 mm, 1.6 μm) CH:FLOW_GRADIENT 90 CH:FLOW_RATE 0.3 mL CH:COLUMN_TEMPERATURE 40 CH:METHODS_FILENAME F4_chromatography method.docx #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Yao Lab AN:OPERATOR_NAME Huidi Tian AN:DETECTOR_TYPE ToF #MS MS:INSTRUMENT_NAME Waters Synapt G2 Si QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS TOF MS were used to analyze positively charged ions from the full extracts and MS:MS_COMMENTS fractions. Major instrument parameters were: capillary voltage, 3000 V; source MS:MS_COMMENTS temperature, 80 °C; sampling cone, 20 V; source offset, 80 V; desolvation MS:MS_COMMENTS temperature, 150 °C; desolvation nitrogen, 600.0 L/hr; nebulizer nitrogen, 6.5 MS:MS_COMMENTS bar. The lock spray had lock masses of 278.1141 and 556.2771 m/z as internal m/z MS:MS_COMMENTS calibration standards. In the TOF MS mode, the TOF mass analyzer used the MS:MS_COMMENTS high-resolution mode (40,000 FWHM at 956 m/z) with a scan time of 0.1 sec, MS:MS_COMMENTS interscan time of 0.015 sec, and mass range from 100 to 1200 m/z. The data was MS:MS_COMMENTS collected in centroid format. The top nine ions were selected for MS/MS MS:MS_COMMENTS acquisition in the DDA mode. For MS1 survey scans, the TOF mass analyzer used a MS:MS_COMMENTS high-resolution mode with a scan time of 0.1 sec, interscan time of 0.01 sec, MS:MS_COMMENTS and mass range from 100 to 1200 m/z. For data-dependent MS/MS, the quadrupole MS:MS_COMMENTS mass analyzer used unit resolution, the trap collision cell used ramping MS:MS_COMMENTS collision energy from 5 to 65 eV, and TOF mass analyzer used high-resolution MS:MS_COMMENTS mode with a scan time of 0.1 sec, interscan time of 0.015 sec, and mass range MS:MS_COMMENTS from 50 to 1700 m/z. Precursors that triggered MS/MS scans were dynamically MS:MS_COMMENTS excluded within ± 5.0 ppm from repetitive MS/MS scans for 6.0 sec. The data was MS:MS_COMMENTS collected in centroid format. The acquired data was converted with MSConvert41 MS:MS_COMMENTS and processed with MZmine 2.53. The raw data first went through a mass detection MS:MS_COMMENTS with an MS level of 1, and the mass detector was set to the centroid. The mass MS:MS_COMMENTS list was processed by ADAP chromatogram builder with MS level 1, min group size MS:MS_COMMENTS in # of scans of 12, group intensity threshold as 1E3, min highest intensity as MS:MS_COMMENTS 1E3, and m/z tolerance as 1E-4 or 20 ppm. The feature lists were obtained by MS:MS_COMMENTS deisotoping (the same m/z tolerance, retention time tolerance as 0.05 min, MS:MS_COMMENTS maximum charge 1, and most intense as the representative isotope), alignment MS:MS_COMMENTS with the join aligner with the same m/z tolerance and retention time tolerance MS:MS_COMMENTS as 0.1 min, and then gap-filling with the peak finder with 20% intensity MS:MS_COMMENTS tolerance and 0.05 retention tolerance. The feature lists were searched against MS:MS_COMMENTS KEGG with the 20 ppm error allowance. The obtained results were processed in R MS:MS_COMMENTS to generate differential expression plots. MS:MS_RESULTS_FILE ST002307_AN003769_Results.txt UNITS:peak area Has m/z:Yes Has RT:Yes RT units:Minutes #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples SAM_F4_3-2 MSR_F4_3-2 MSR_F4_2-2 MSR_F4_1-2 SAM_F4_2-2 SAM_F4_1-2 SAM_F4_3-1 MSR_F4_2-1 MSR_F4_1-1 MSR_F4_3-1 SAM_F4_2-1 SAM_F4_1-1 Factors Bacteria:Enterococcus faecium | AhR_activity:Inactive Bacteria:Bacillus megaterium | AhR_activity:Active Bacteria:Bacillus megaterium | AhR_activity:Active Bacteria:Bacillus megaterium | AhR_activity:Active Bacteria:Enterococcus faecium | AhR_activity:Inactive Bacteria:Enterococcus faecium | AhR_activity:Inactive Bacteria:Enterococcus faecium | AhR_activity:Inactive Bacteria:Bacillus megaterium | AhR_activity:Active Bacteria:Bacillus megaterium | AhR_activity:Active Bacteria:Bacillus megaterium | AhR_activity:Active Bacteria:Enterococcus faecium | AhR_activity:Inactive Bacteria:Enterococcus faecium | AhR_activity:Inactive (-)-Tylocrebrine 186643.2613 162916.846 179649.1909 157795.6472 212397.0274 177950.5748 204305.8557 203822.7308 188404.2409 205891.4198 205458.7051 203120.5579 (10S)-Juvenile hormone III acid diol 99976.54694 101642.3637 111214.0843 95595.59625 117141.8648 115192.6949 102300.0933 130493.1196 116234.0937 118861.7161 126823.1728 124745.1804 (7R)-7-(4-Carboxybutanamido)cephalosporanate 112334.398 70000.56229 73433.52374 122577.3481 119089.5985 127845.3042 93698.9075 104465.156 121968.4746 77348.01235 72792.89302 101327.1419 (9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoic acid 221652.3292 214477.7466 223075.6792 222147.8326 222625.9158 242061.2368 243939.1611 235970.772 240620.5827 233409.7321 254193.2191 253126.185 (9Z,12Z)-(8R)-Hydroxyoctadeca-9,12-dienoic acid 119570.4567 116883.2179 119525.5909 116873.9876 118000.8077 118094.7951 126448.4866 116778.9309 117204.648 118719.2077 120168.306 125632.7531 (Ac)2-L-Lys-D-Ala-D-Ala 179235.0902 156177.4216 157958.1135 157787.2919 179989.1727 205816.1726 10545.97195 188829.8737 167357.2657 187958.4387 234238.1914 199905.7742 (R,S)-Tetrahydrobenzylisoquinoline 112204.2464 337954.0723 381624.0561 352489.0276 113073.7424 125646.359 119053.031 438260.1617 435749.422 478235.9073 131437.6767 127909.8792 (S)-Canadine 127450.6215 127207.2977 131004.1739 113584.3311 107884.4374 133414.3898 125812.0026 85251.3943 130279.7041 125310.5956 105299.6152 117556.6836 (S)-N-Methylcanadine 118177.3998 133198.2885 123546.1165 148654.2488 133932.7253 126136.4212 129197.6797 127508.3896 131911.4454 130626.9382 136513.6889 145662.2531 (S)-Norcoclaurine 64614.77183 60188.64088 106100.0231 93953.16802 73918.23302 115532.7531 93430.9859 124203.6647 68442.68389 67436.93521 101242.6093 88056.85774 (S)-Scoulerine 114251.8861 144398.3941 95539.12963 117875.9308 118210.7458 112532.7571 130487.9331 133717.3078 111357.9859 125855.0192 126315.5065 132833.4814 1-(1-Oxopropyl)-1H-imidazole 73741.39136 120498.5405 60338.452 56254.59052 69995.14743 162372.6647 75108.58915 144505.3252 116731.2958 123977.9453 94354.307 134222.1972 1,2,3-Trihydroxybenzene 99781.90569 96714.25866 94534.99394 95284.66478 97127.22899 57842.55861 99298.52087 99230.28015 104328.1002 97895.09232 113979.0579 112246.5185 1,2-Diamino-4-nitrobenzene 21823.1675 15931.34709 13448.86183 51821.76301 33443.49294 77375.38334 58225.88515 49699.47748 16026.77773 46099.24371 141178.0994 123381.8304 1,2-Dihydrosantonin 114730.5883 115360.992 136854.3821 119686.5416 119669.0385 129578.9833 122411.737 139415.3319 125089.8155 122087.537 127662.2295 121364.6125 1,2-Dihydrostilbene 111016.0716 84769.61545 119881.9196 143795.1324 79338.26138 135589.8115 82213.09072 99365.15767 88671.60822 127607.6717 123928.4694 80083.9451 1,5-Naphthalene diisocyanate 47213.26988 44606.49872 61136.65327 54411.86073 55820.61317 85585.65967 111106.8555 54183.22893 127627.9077 52221.08016 63564.94794 118004.895 1,8-Diazacyclotetradecane-2,9-dione 423316.4673 234030.9923 226326.0618 217808.5116 460259.4065 458657.2537 447202.4573 268152.1755 253901.3416 246265.1194 506353.7273 528045.0235 10-Deacetylbaccatin III 179764.677 110617.053 137971.0843 105905.2101 131173.9582 158749.5003 221032.9301 180745.7614 150069.8884 168731.8291 125080.9374 183207.4083 12-Keto-leukotriene B4 124317.7395 128638.1007 127483.1288 120503.5122 123696.7887 124373.3856 136070.3895 130278.2131 132972.1248 135134.9041 133334.9084 144673.8222 12-OPDA 135476.8801 137326.0385 136270.51 143091.4402 130468.9159 142073.1966 143906.2425 154284.4663 154787.4233 152483.1284 149614.2448 153959.2835 12-trans-Hydroxy juvenile hormone III 137680.7137 139564.3872 142166.6807 142529.6305 151534.1008 158660.369 158861.8399 151230.2253 154639.7246 152504.6218 162726.222 154830.1606 13-Deoxydaunorubicin 125930.2369 86506.23063 131554.0979 88891.45814 84235.02684 88609.52537 128774.6948 143554.5508 148182.5131 93666.69618 92612.0502 94559.15349 16alpha,17-Dihydroxypregn-4-ene-3,20-dione cyclic acetal with 2-furyl methyl ketone 140542.563 150702.6876 146918.862 141730.5125 144445.6673 148963.2471 130248.8365 172259.9827 127810.8024 153836.1038 133469.2034 134283.3223 16alpha-Hydroxydehydroepiandrosterone 125660.572 115831.161 127908.6715 127666.6525 138152.8461 127380.1495 132134.2838 134140.8214 131518.0409 131294.6368 136756.0671 138936.6118 17alpha-(N-Acetyl-D-glucosaminyl)-estradiol 3-D-glucuronoside 117154.1044 127735.9057 139422.9395 129438.3422 137468.1811 123503.025 133304.1135 51187.15277 181006.1322 140771.7801 153497.6651 144150.3764 17beta-(1H-Imidazol-4-yl)androst-5-en-3beta-ol 122056.7557 111967.5776 110108.4683 108881.831 125217.7905 127810.3582 151988.3263 121760.3286 119364.381 129977.6298 127019.277 152278.2514 1-Ethyl-2-benzimidazolinone 58684.61977 61957.90423 93609.12793 71635.00385 53896.45047 138003.6225 137591.462 94161.92478 157831.1938 107644.9268 137593.4598 99320.71582 1-Hydroxypyrene 70527.22862 77035.09222 89835.65361 155501.7924 67121.25773 72321.01451 89234.07526 154207.2184 88104.74016 163287.2285 143260.9053 77488.62336 1-Naphthylacetylspermine 100618.7053 107541.5181 120576.0782 87619.73165 109940.6501 125797.0531 111673.1834 119475.0222 135683.175 110038.7711 119354.2802 123979.4179 2-(Biaryl)carbapenems 97242.50257 80498.12692 101167.6228 106983.0358 77641.56411 89868.90764 104139.7169 137016.4137 88052.71266 133452.399 114700.4227 134614.2459 2,2-Dimethyl-8-prenylchromene 6-carboxylic acid 127264.9517 118926.0968 121849.8618 124853.8875 152500.2098 139138.8709 150994.118 146582.5379 148228.6856 131436.296 179510.0335 157569.1311 2,3,5,6-Tetrachlorophenol 147962.2768 152346.0914 153904.6707 159149.6521 157252.3759 196642.595 245494.9704 177800.5527 148669.2774 161584.5418 163104.8996 163814.1359 2,3-Dihydrothienamycin 138519.053 151412.6595 161985.7688 149762.7416 141248.6011 143431.3058 148728.354 181056.3066 176648.6329 183468.1769 154232.5751 161819.9743 2,3-Dinor-8-iso prostaglandin F2alpha 116131.477 111647.702 111590.4361 119923.1778 134853.2046 120282.4199 138712.6008 116745.6855 133748.5483 136242.9565 132553.0514 141686.9858 2,5-Dichloro-4-oxohex-2-enedioate 126418.0339 134669.7188 140198.2899 131328.3188 142944.0495 143763.7404 151500.0541 143669.5865 139181.0197 143665.5871 142773.8564 158350.6167 2,6-Diamino-7-hydroxy-azelaic acid 119329.411 136591.256 123083.0615 119811.3105 134465.5333 143225.8164 132230.4622 121042.9769 123862.565 135854.3785 135538.0136 140050.3223 2-[(L-Alanin-3-ylcarbamoyl)methyl]-3-(2-aminoethylcarbamoyl)-2-hydroxypropanoate 163134.5559 171111.3586 168897.8886 173853.8486 138089.0424 172184.2738 172770.4109 190520.2858 171575.897 177546.1049 172106.5536 181906.3529 2-[2-(4-Pyridinyl)-1-butenyl]phenol 134384.2932 174646.249 106491.8343 100885.1724 130748.1548 202896.9459 107358.9373 106162.0715 166541.4296 151824.2179 199710.0878 181523.989 21-Hydroxypregn-4-ene-3,20-dione hydrogen succinate 38761.92853 22584.81364 19569.22738 21941.96442 291293.8322 285073.8908 45941.03949 24493.53164 24142.49951 23742.94417 333242.6643 53499.54877 2-Acetamidofluorene 52132.53338 53453.81757 51377.85215 125495.1792 58333.85761 114016.9627 56534.05302 92313.95195 129801.7512 114923.488 62113.78713 123611.3705 2-Hydroxyestrone 32106.64381 138898.1625 12961.15384 143246.8103 195573.0962 31645.02322 34369.11865 14896.14603 146616.8032 149228.1059 207555.3378 37162.29053 2-Methoxyestrone 3-glucuronide 181954.3928 141089.0875 152075.0704 168627.844 181521.2647 192352.6401 207301.1665 169995.2546 159052.4775 180682.2038 232707.893 223873.6044 2-Methyl-4-chlorophenoxybutyric acid 73872.67929 80142.84575 148098.2285 82557.64642 112129.8686 134300.7686 108356.76 154401.1275 158093.8432 147641.4965 134339.9579 169145.3557 2'''-N-Acetyl-6'''-deamino-6'''-hydroxyparomomycin II 137343.8962 131138.0865 116621.1564 122014.4765 147351.7536 159998.4456 153457.1336 142440.5382 145175.8249 147815.8586 157451.2806 176063.2552 2-Naphthylamine 136399.0566 137064.1436 116444.0565 120422.5333 78849.84037 82974.94424 185653.2842 139415.0563 75226.40089 118572.2924 167607.3846 129531.7624 2-Quinolinecarboxylic acid 40076.56102 139582.3793 145396.6639 182617.7996 76974.96439 132538.194 119666.1469 155149.2162 152604.0799 201947.2134 80151.78728 110598.8683 3-(O-Geranylgeranyl)-sn-glycerol 1-phosphate 134522.623 127729.7521 123289.5527 120195.8639 143516.0481 145502.8025 145226.8322 134120.6698 150259.3248 130958.7823 154144.821 173718.9514 3,3'-Dichloro-4,4'-diaminodiphenyl ether 67158.87848 115414.5582 58347.40288 134924.573 81336.28439 67765.60646 69534.21317 122302.2123 67885.29824 124995.1084 100217.9306 122223.0826 3,3-Difluoro-17-methyl-5alpha-androstan-17beta-ol 142317.2333 140193.6579 136991.4625 140544.7085 142711.4639 144031.0462 152752.0438 148006.5735 176344.0003 142030.4894 145840.6804 154772.2777 3,5-Dinitro-L-tyrosine 61790.49379 62677.05389 66187.83944 58434.03356 67164.55821 73393.05933 82853.05397 62998.65483 91761.39915 101549.084 88134.74663 76463.97433 3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate 105725.82 105759.7382 122334.0963 116826.554 119728.8157 131000.2317 123831.05 118339.0117 117198.8574 115755.1252 121657.0652 126557.6 3beta-Fluoroandrost-5-en-17beta-ol 122384.3141 115905.8919 119565.865 113954.4805 115695.8978 119111.2941 112968.8947 121631.9008 116707.7385 116047.7311 117249.5417 119036.1929 3-Dehydroecdysone 110789.3579 113607.256 118980.255 119611.7496 109890.0679 110850.2674 122901.4145 122180.0195 112402.3518 117398.5774 125020.557 129962.1023 3'-Demethylstaurosporine 172200.0487 136340.7818 136178.9086 135983.5351 132338.6798 127944.9071 174179.3888 173710.3464 147056.5101 168027.1916 140691.5753 169067.2054 3-Hydroxyhexobarbital 197280.0922 19184.48441 29868.53969 25790.57994 181223.4122 206547.921 198042.2982 33315.89002 29276.2832 27933.67634 201561.0799 217081.0245 3-Hydroxykynurenamine 932222.1654 409021.8706 361289.0602 363212.0019 1053060.908 1110981.66 1040614.358 414126.771 386172.5322 442663.1203 1138990.427 1186508.796 3-Indoleacetonitrile 131587.2498 153814.4221 137419.586 130020.4754 146819.6926 149659.6967 142705.6128 144585.582 137823.8074 141567.7788 142585.9378 145646.2338 3-Methyldioxyindole 51337.29973 71531.1575 140334.7989 90487.33405 59119.67004 48153.99372 51216.54884 78000.70389 143798.4366 93851.63988 58107.65537 97621.46984 3-Methyleneoxindole 158993.3538 236417.8047 236778.7123 236232.4655 108979.4124 96068.15255 115145.8678 291518.313 256305.9803 291119.5188 109878.9816 185814.901 3''-Oxogentamicin A2 170157.738 120051.859 151348.802 119657.7303 195876.9748 228849.7362 230547.7752 185899.9019 178306.0139 158202.6647 224307.2312 220956.5995 4-(Hydroxylamino)-N,N-dimethylaniline 50359.18839 52791.69304 48003.38593 41740.03088 48154.16597 111650.0772 94470.36822 48006.6415 114456.3589 55724.99081 124416.7362 71144.48135 4,4'-Diapolycopen-4-al 109209.1666 94309.69848 122684.4056 116013.233 116132.4112 120755.3188 111867.3263 126455.3403 115126.1905 127955.5227 123084.4725 125854.2089 4,4'-Diapolycopenedial 452034.8157 169072.9686 16466.43776 170650.1991 350270.8686 430530.2426 528540.4267 208883.4676 177675.7722 196723.8018 386222.3608 489521.6746 4,4-Difluoropregn-5-ene-3,20-dione 133114.9857 123766.9262 138932.9377 135425.7669 145938.436 147403.3585 149145.3484 12094.43772 151464.3226 151278.6609 139107.1361 144940.464 4,4-Disubstituted cyclohexenone 380378.7574 302219.8714 307618.7116 308085.4683 415158.744 434759.077 447227.0102 376456.2832 347076.3753 343685.6831 469664.6795 501303.2955 4,4'-Methylenediphenyl diisocyanate 70705.50065 49940.84648 55004.54721 75819.10789 63220.87576 59610.73232 63080.48721 96010.32048 103084.3765 61391.64403 99231.49454 66672.02194 4a-Hydroxytetrahydrobiopterin 66131.12691 93075.88659 121110.5631 62221.17055 114165.384 90473.76049 124659.1949 92661.34814 67540.94087 57899.80329 99353.56595 63337.79933 4-Chloro-17alpha-methyl-17beta-hydroxy-4-androsten-3-one 129191.2117 129583.9782 113416.023 109697.6001 145940.7193 144696.3547 129937.7798 115820.0294 124251.348 121681.0231 155529.4774 148480.1256 4-Chloro-alpha-[4-[2-(diethylamino)ethoxy]phenyl]-alpha-phenylbenzeneethanol 156499.4694 213191.4614 196733.9187 216058.6421 201635.8878 183248.8412 169934.7004 239465.9913 242223.0715 232673.1849 193933.9868 199452.0651 4-Methylene-L-glutamine 148476.9446 113031.3966 53285.19716 121332.6515 89601.07376 81090.11638 155204.0948 117990.5878 110855.6335 56653.7842 144471.9912 148874.4963 4-Nitrophenyl-3-ketovalidamine 95331.87262 120214.9626 92849.20645 94824.21671 99382.56876 96565.89287 120299.646 99932.29754 123739.209 64283.33871 137980.0929 79708.27776 4-Phenethylphenol 311722.7203 556844.1781 517317.9594 519315.0847 396697.6493 407341.0591 346856.8699 578631.6086 568552.1019 626315.3772 448386.6935 452580.8655 5'-Deoxy-5-fluorocytidine 113906.1349 216012.5569 144298.9557 146543.2178 82599.22725 189261.6133 151784.8087 181576.8474 167068.5066 199827.9777 167437.9718 167998.7591 5-Fluorodeoxyuridine 60559.0978 106684.2763 107052.7994 130343.2739 90225.32243 96371.39734 89235.97995 111248.1478 147352.2458 111563.4879 124194.9128 95181.82756 5-Hydroxyindoleacetylglycine 191907.2935 139875.0024 150908.7686 178623.7809 27135.07768 157849.2832 243201.9142 184203.4261 195436.9176 136023.4935 31785.54685 195512.5532 5-Hydroxyindolepyruvate 97042.34347 183272.2907 177993.5244 174449.4263 103283.9024 149155.3675 137928.897 274060.9629 254123.3218 261417.9354 124090.0224 83819.67861 5-Hydroxy-L-tryptophan 914142.1312 139450.3546 49291.39675 96786.27855 940288.2176 947963.5132 1053727.364 64729.6524 59679.93831 117030.0257 1037996.334 1028320.361 5-Methyltetrahydrofolate 155730.5879 159629.5897 161472.4549 174032.3568 180413.5542 122221.6689 164498.3356 183323.9721 142962.5352 179804.0049 171356.2333 176368.6434 5-Nitro-ortho-anisidine 52971.5321 62054.41935 64101.85488 120542.0923 63142.00995 76860.80828 51020.56239 61239.12968 59936.58792 51653.2595 120143.1037 77375.15277 5-O-Methylembelin 135823.386 123323.7576 133670.1106 138852.189 139173.5963 137225.5007 136697.3305 153297.5119 151024.9994 140577.278 141744.7179 140573.3374 6-(2-Hydroxyethyl)-5,6-dihydrosanguinarine 110049.423 106457.9671 109668.6338 107808.7721 112543.6662 111729.8539 171362.604 114454.6746 147248.1473 116499.9046 120521.2034 129719.8347 6-Acetophenazine-1-carboxylic acid 357973.9498 188068.6044 187785.0779 169156.9604 348389.3655 356874.9546 382139.2364 195081.4332 193753.3754 193267.9628 373238.5133 387166.1784 6beta-Hydroxy-17beta-estradiol 111616.5207 117781.4883 119283.7542 131278.2576 148869.2057 125330.4603 146770.8856 131028.6991 141180.915 116476.3732 146532.4737 148854.2567 6'''-Deamino-6'''-oxoparomomycin II 4676214.577 10937847.3 10924490.49 10769156.48 5427661.874 5301979.417 5235483.197 12591724.15 12396328.59 12547619.54 6020612.209 6095435.531 6-O-Methyldeacetylisoipecoside 124972.5257 137644.4703 72072.87058 125160.1422 92033.619 91635.75799 137330.5661 112911.4519 83968.74515 131928.885 101691.9146 141538.4147 6-Oxabicyclo[3.1.0]hexane-2-undecanoic acid methyl ester 115560.6149 118111.1056 117730.1127 114444.7568 109991.6694 121765.2809 120426.8628 112152.0295 118627.492 119363.7368 121840.0387 124045.6875 7-Benzylidenenaltrexone 115932.4015 95682.61306 126545.861 144237.8308 160481.4272 128462.7908 132978.3859 124319.5558 127338.0174 152351.7593 133573.5693 158713.6291 7-Mercaptoheptanoylthreonine 124736.3723 140385.4154 136463.9691 143081.2859 146865.8988 171250.4124 131932.5639 140205.6116 159458.3592 161490.7768 144792.1903 154740.6375 7-Methylguanosine 5'-phosphate 66236.64451 73016.71434 69927.48416 70372.27245 74290.25682 126739.921 70650.83114 108742.9005 78485.34099 84308.10049 71707.64301 77948.54205 7-O-Acetylsalutaridinol 130220.0406 147705.6955 144219.9208 151639.2162 142503.5117 139379.614 134771.2186 156252.9044 160935.4542 170220.9693 146146.9488 143181.8761 8-Deoxylactucin 111588.5256 107401.7927 103712.3357 115929.9511 149916.2593 127696.4553 114277.7754 120882.1596 123405.5943 121256.3437 120578.2404 118878.5974 9,10-Dihydroergocornine methanesulfonate 806730.8005 393193.1195 431088.9962 517661.4478 849545.6166 839429.0624 858218.2006 477586.8686 505205.47 489337.1717 916110.3825 965027.5115 Abyssinone V 149686.1327 182170.7189 182833.1322 172210.9536 172695.5586 173748.9061 175124.1849 195981.932 201009.2919 203471.0367 173204.2669 194979.9204 Actinidine 116751.3374 100226.5186 117636.5307 117184.7697 106844.2815 109047.1753 118214.3593 113656.7391 107514.1653 110648.348 130115.7907 119049.409 Acutumidine 127457.3015 187781.1776 187683.1432 164469.125 152051.1633 152296.3398 187805.3391 182541.8818 196710.2533 167410.4903 148859.0041 153953.5578 Agrimophol 187723.7653 162514.4967 167869.0646 188901.6723 188576.0161 203564.8706 202032.5895 211690.2707 211177.1411 195661.8356 206982.5745 217725.04 Ailanthinone 135585.6209 212876.8577 205098.201 209754.6021 196660.4287 17462.23225 182648.51 229114.6011 234344.1064 251316.323 233761.2836 225179.8056 AK-toxin I 146063.0318 146475.6479 118585.8819 114037.8508 176555.4143 176275.7005 149062.052 120727.0432 121138.3796 126071.5186 186074.6493 173603.7102 Alantolactone 145413.1276 115995.8564 124872.9647 123665.6924 138210.8282 150340.6364 183439.916 155154.0387 148985.2338 121665.8933 164300.5072 149168.0727 Albafuran A 303192.8102 305890.0895 347551.0017 341923.3588 294208.5436 305039.5696 389822.8934 387123.0786 379189.1672 334643.7813 352054.6966 371591.0369 Alizarin 117317.656 110342.3664 105162.7569 49338.77773 108109.3861 116739.7354 60679.09153 129108.8028 54169.98186 59085.82389 55032.2617 136543.4517 Allosamidine 97428.39996 81355.51752 83075.66952 93719.12153 90097.35004 102236.1618 111553.654 143295.2529 117965.257 100189.2623 150930.248 114557.8806 alpha-Amylcinnamaldehyde 70281.29195 53180.19771 56075.93978 54858.30159 69938.76806 143330.7251 135918.8226 92339.83945 81257.07234 114475.18 136647.6144 153981.2553 alpha-Eucaine 147521.5721 132567.2067 139246.7928 138437.2779 151310.8156 152574.7924 155675.7488 142119.2988 146891.568 146635.2035 161102.1112 166253.2236 alpha-Ionone 90926.82708 106417.6096 139198.5322 66323.88251 104443.6279 106704.22 101356.0388 94219.58555 89975.29053 111562.0936 106701.9954 114123.6858 alpha-Santonin 183039.7571 145197.7543 141978.7401 156267.7189 211007.9994 208618.7916 218458.9643 168386.5188 171614.2143 153630.1896 220817.2571 216153.4606 Amabiline 118866.6879 293506.4281 311606.424 313169.7917 109952.1114 115096.825 119117.2979 369598.7486 344353.7167 365770.8312 115563.1756 123845.3175 Amaryllisine 286430.9563 28786.22311 26654.1862 25524.07615 293650.2414 304950.8607 295184.5073 33630.2357 29228.89991 34149.22564 311183.1906 330730.8923 Amastatin 148270.7856 117124.6921 123881.5692 123129.0892 167301.7476 160499.2895 169317.5122 137274.6386 127897.8424 145327.592 157343.0357 187725.0371 Amitraz 108308.846 113717.3253 114248.2848 119081.0351 104047.7488 106911.8999 134718.6779 124777.3186 113664.2006 140154.6885 124231.2169 113202.406 Ammodendrine 80686.01607 123238.9844 112956.4494 138443.848 105801.8756 86373.50091 116910.9315 112573.1781 128644.3211 119223.4008 141676.1132 126910.4614 Amodiaquine 284055.584 177337.1939 210245.6408 175748.0367 284575.7248 301016.5415 295088.0831 230476.0056 201034.6861 246710.4483 309120.6609 318208.5859 AMPA 113376.4352 114105.0207 110155.3973 104947.3163 117242.4558 114078.4579 117818.3969 115110.6661 128822.2761 144622.7623 163058.2166 141170.1791 Androst-4-ene-3beta,17beta-diol diacetate 107997.7368 117082.7092 100575.7529 110979.6424 113874.9453 113773.9416 114083.756 122924.661 156100.3232 109995.6769 130685.819 129214.9879 Angiotensin (5-7) 193452.8597 154004.8825 163895.3185 165018.4653 222150.0178 203178.515 206544.9662 183645.6967 176920.838 178496.0729 240443.0338 266850.0223 Anhwiedelphinine 153688.9356 149519.6834 143324.1456 139477.2094 128577.9366 138848.5694 147904.5608 180511.6889 143368.3249 145042.8226 124683.3295 165078.3403 Anisotropine methylbromide 95817.59041 112762.6321 149897.0494 125030.9661 117675.0839 118896.3419 123251.9428 116488.979 148693.3475 140459.9377 159167.2398 128939.8396 Antibiotic JI-20A 141554.13 15734.2045 17958.86183 148369.7504 157180.1754 161742.2367 150830.8508 21636.94843 19148.91891 158017.6575 161013.8047 168829.4062 Antioside 132332.2564 137247.6921 147229.5681 132141.6928 127724.9529 126165.5402 140938.2779 156239.7221 146862.0328 153688.5138 144695.5572 174418.7463 Apigenin 7,4'-dimethyl ether 62549.71393 100311.0521 93995.45085 66030.58753 94068.0615 95017.65977 105982.493 99108.04249 118397.3774 155192.9321 121446.8628 101869.4839 Apoatropine 84653.41829 70673.00473 102276.0433 122415.8083 122567.6385 126141.8164 145177.984 106500.8431 105473.8861 109965.4006 163227.1837 134477.6284 Aprobarbital 103169.6089 114385.2408 124273.0108 131608.9788 108355.2561 102890.7414 121716.0951 147383.6295 147727.2315 118404.9377 138647.1148 125527.8117 Arnebinol 252965.6961 15397.36057 205473.6078 13627.80036 37919.02397 36495.90808 281718.8774 233567.711 24108.73786 30837.01839 42967.55504 304325.4644 Arnebinone 200003.6896 166967.8478 14163.71303 151986.5242 209192.0645 222534.1018 238420.0322 171386.9068 182288.075 177683.7522 228851.4301 227866.3347 Asclepin 1831606.086 2877387.832 3021870.418 2819542.157 936244.4279 941565.1533 2076520.598 3481459.392 3240507.296 3334850.268 986747.4099 1616030.53 Aspartame 119583.8031 128440.2977 126021.9771 125270.0648 139558.637 134494.2985 135973.9658 163982.0097 153822.3444 136295.6633 120756.8735 145821.0837 Aspidofractine 192510.1647 129886.2246 179126.9727 150078.6451 168993.8387 195340.8064 171845.1236 157623.5046 186946.0709 141985.6863 211929.3382 207600.3309 Aspulvinone H 19796.70285 170170.7783 149690.4954 158563.4837 20471.35928 19931.61128 24061.49015 158367.0846 173801.0064 158886.529 22466.7649 22365.29093 Atalaphylline 296390.667 75839.30447 79098.66951 74904.0398 289658.6346 325234.7056 380414.7959 94987.80647 76004.6315 90542.14898 336463.1985 361642.9285 Atractyloside A 264082.9643 183337.1143 208845.8109 168367.6436 288090.2559 305321.7426 288361.2023 220511.1381 203114.079 222431.1351 320785.234 330848.9284 Azatadine 145327.8949 176750.9445 166105.378 151326.4302 142248.9743 149355.1384 148900.8479 159357.6818 160760.9898 166478.4317 161235.1255 160118.9703 Azelastine 109696.5969 132992.3036 135750.8536 124548.9922 134713.5773 154013.1665 118509.7722 135901.4859 136557.3965 171182.1491 145811.0208 145884.044 Azlocillin 70525.10892 76653.45373 80150.31086 78123.93212 78503.85792 100738.8268 96076.57849 99731.72189 94002.57615 89577.20274 84438.15031 111863.553 Balofloxacin 125643.8384 129913.855 125192.3789 133539.0317 135989.3579 135603.0518 139898.8899 142209.8366 168650.8319 151282.8414 142878.985 163482.1874 Belladine 306216.9325 284588.2849 313413.1022 270969.2922 292461.8824 341582.6648 334489.2467 346703.1719 326701.7452 331738.7954 325410.1727 350645.0246 Benzamidine 53533.87119 56210.78758 55771.50199 54765.3933 55737.72054 57358.73951 117296.7731 114713.5448 50347.90558 112198.9534 30397.08521 115603.1556 Benzo[b]fluorene 235664.6933 251594.7462 272625.8334 266000.7523 239016.8391 283083.5951 275470.1788 294835.4736 289175.2356 280461.0445 264963.4093 305613.7064 Benzoyl cyanide 78552.96062 68242.79768 50155.32594 125953.5672 134847.6947 55996.05079 96602.97157 60679.384 112181.5258 50369.25214 79088.3743 156847.7435 beta-D-Galactosyl-beta-1,4-N-acetyl-D-glucosaminylglycopeptide 75747.66996 68317.8268 48751.34038 45825.64575 47401.64199 51273.85179 66906.86021 54611.92765 75351.42889 77211.4379 79718.77983 64394.21589 beta-D-Glc-(1->4)-alpha-L-Rha-(1->3)-D-Glc 182744.5827 87956.24378 83414.69515 106792.2874 145587.8169 159383.0817 191148.4737 107842.2129 111190.252 103840.5515 217441.7265 176974.673 Biliverdin 83917.9346 134365.3183 112291.7246 92473.12271 107114.6955 102755.4466 111223.0006 91476.47596 108600.4179 94425.71843 108952.3335 94108.15242 Biotin 954889.5566 415817.7928 356035.2114 347825.7602 466177.1404 464311.3204 1069565.049 407990.4473 386852.7648 444664.0077 510708.7726 1458757.338 Biotin sulfoxide 104669.3882 82189.52306 117791.039 111356.8408 122847.4762 117644.2064 114708.5626 121252.9125 149971.2228 120698.7059 127792.6414 129287.1704 Bitolterol 169997.0229 187555.2241 190976.1041 187825.7336 200671.3448 192244.2717 205247.3913 202335.8711 206631.494 206206.7614 196773.8398 195161.0867 Bixin 228849.2169 163844.2142 168056.6699 175414.8705 193736.4674 215140.1679 223320.6222 180411.0463 177328.5299 181823.2001 223840.6803 238529.0133 Bluensomycin 132548.8628 82392.83217 94609.45923 111796.798 106375.4802 123988.151 166551.491 116453.3244 123453.6239 103037.8469 172417.4703 162061.7171 Boc-Asn-OPhNO2 70544.08955 73550.54085 72235.71008 122156.1869 79540.01599 81284.50556 130335.9976 121736.9107 134944.9212 101128.7857 85714.65164 136657.2484 BQ 123 153981.8634 164588.6658 185660.8738 160678.0085 185785.3347 169749.8698 164882.7849 200895.5282 188760.9076 192413.6784 201212.5993 199773.3208 Bremazocine 135676.6898 94297.04399 98566.80101 117985.6096 123073.5355 137438.2819 175727.7227 114506.1641 127329.5295 117749.2789 151898.4759 159525.0926 Bruceantin 105024.3887 123381.712 109758.5662 160900.3836 166029.198 123372.219 139866.75 160733.3976 168693.4123 156806.6143 155900.3215 155794.1928 Burseran 153210.6974 155481.1538 183240.5873 262438.2601 155695.0469 158353.3323 178424.9357 203143.531 289272.8391 197465.0459 207165.4575 177136.7082 Butabarbital 2834166.34 810162.7607 849728.9238 762071.416 2989301.308 2993842.353 3169257.411 975778.223 866509.7773 952149.7545 3344159.609 3408165.734 Butenafine 99139.54863 96071.92807 117678.1692 100345.4202 106037.9115 92444.58476 104181.7358 98418.41522 106245.6025 101116.3539 127719.3902 101623.2298 Buthionine sulfoximine 677217.2019 95600.23711 75417.31764 111017.4925 581988.5412 583551.4276 686487.6907 156008.6084 135436.1506 119415.3218 687170.7605 712329.7896 Butorphanol 240223.448 104848.0912 120057.9194 110719.8819 151666.1365 189827.3204 242381.8523 139166.5138 146950.6166 125242.9803 179566.944 214279.36 C1'-C9-Glycosylated UWM6 98602.51249 73359.04521 94171.62979 75372.75767 99457.86571 101196.8458 106136.4084 98954.1392 123182.5395 105973.6702 102681.327 108059.9383 Cannabisin C 109349 105511.5535 125555.106 104497.004 135375.2084 117366.9216 174912.4544 112234.0839 158875.7989 131901.879 144531.0016 128050.9596 Carbetamide 105205.8054 123307.4283 126313.7279 118635.6967 159079.321 140868.2556 170837.9835 143539.1728 147607.0739 165154.6933 149055.307 169913.7228 Caribine 109053.8039 121956.258 125954.063 124737.0397 120096.9329 128857.8878 123286.5153 156666.1443 132919.9075 149061.5199 133033.162 130071.9992 Carisoprodol 93944.78462 137971.7362 171071.9923 28758.11069 123678.5861 99543.50419 95707.38036 181837.5215 25565.54342 49632.37061 103466.6105 114646.1687 Castanospermine 55183.19004 124505.983 65219.65064 39886.64133 46358.82574 124603.0226 64387.2019 64316.78464 120254.0764 106415.7109 77428.14038 124361.0326 Ceceline 100779.7334 121969.6584 99971.03768 100662.5603 94814.66574 111354.7562 110629.8878 106651.9512 112703.7664 102350.8379 146832.0337 121948.3011 Celabenzine 112316.7047 110110.7173 106326.6727 123272.798 146954.5636 106439.526 124943.4155 158145.1621 166745.7468 172143.8469 130087.6524 150367.4026 Cephalomannine 76823.33927 109264.4843 68222.08462 92705.82942 78092.76755 103040.4244 90146.20641 77018.13737 103176.4296 83035.04028 84389.20424 112556.6387 Cerivastatin 204656.2371 194668.5705 32901.94117 162603.8338 238651.9062 240260.3228 255274.1311 221019.6914 174542.7514 201997.5992 287647.3257 269183.1141 Cetraxate benzyl ester 178863.74 136188.5683 143190.8832 138051.9037 196719.501 194660.6539 194892.7546 159568.9132 158035.9677 142903.0414 203891.4433 238845.2487 Chloramphenicol palmitate 326141.5812 261257.9326 255511.1012 250669.6123 349588.9024 376444.9037 365234.5378 324006.7206 320947.9174 310367.3617 394140.1378 371422.3024 Chlorophyllide 79447.45989 88871.40864 89336.1504 83498.57597 128900.0702 98615.10955 141951.6599 108982.3375 105325.6262 133785.7841 142927.194 94049.49431 Chloroquine 158278.5869 126357.9994 125727.8481 125098.0134 143132.7993 154913.4069 139655.6828 131917.9665 137554.025 135451.9467 191772.5574 161944.3938 Chromafenozide 156412.7019 146774.1031 153393.6007 131145.7886 151567.3624 178600.0646 145294.7974 155699.4829 157663.7938 161746.8234 168957.8296 174078.2358 Chrysene 149917.0193 161210.5558 150115.8715 162133.3051 155993.3968 163098.9671 162395.1992 163270.1707 162688.2209 163602.995 162284.948 171168.2124 Cinchonine 131238.1356 127491.1866 142143.7731 136305.7837 140992.7115 143780.1543 170072.1145 145745.1443 145736.2015 139470.1081 147347.4948 149337.3142 cis-3,4-Leucopelargonidin 60640.89468 71586.43566 127157.3044 93115.55864 71786.99433 69972.1416 97854.10621 98860.94335 106938.7633 67829.05784 87449.43738 76568.91734 cis-N-Methyl-(S)-7,8,13,14-tetrahydroprotoberberine 123266.1388 110426.5119 112636.804 115916.7304 123508.6158 131260.6912 131106.985 142724.4367 133283.4902 143263.425 146001.9075 128263.4351 Clavamycin A 117557.9286 114936.6528 93797.53418 102528.8212 77588.63748 96845.22665 122711.5126 119537.1533 107348.9493 75754.89738 123309.599 111130.944 Clavamycin F 142023.9471 168704.826 167281.4073 184742.7968 139625.3297 147089.4064 148450.575 192033.3297 180622.5857 187635.6774 155322.5866 158976.7128 Clindamycin palmitate 108007.3223 100649.7075 114727.7275 105860.3892 115686.6139 101976.0971 104132.5289 103953.254 122314.5717 104957.1436 127467.5818 127044.5385 Clofibric acid 106184.8933 56700.3461 67795.5338 81743.61449 95166.86309 77414.11922 68957.1862 64099.12988 130673.0596 80533.05012 62872.444 145190.0803 CoA 63435.08233 58411.42297 60977.16338 59451.27083 59811.12728 83935.82454 65609.44705 66097.81675 71376.03699 110581.5432 96218.21316 76546.50661 Cocaine 143314.7782 125875.3059 150074.3713 158372.3523 162224.5089 138536.5685 166408.7507 171381.0795 190285.159 176250.9786 179987.907 185309.5287 Codeine-6-glucuronide 129808.3244 140470.4018 123655.6272 140185.0278 143055.7349 130300.999 132814.1785 132856.2288 147031.0321 143591.8796 121469.1333 141804.1915 Codeinone 108645.8875 88692.6211 91190.45249 118061.6483 88249.21902 111206.8767 118189.3499 163753.8298 148608.7533 161981.1604 121958.3666 116578.0628 Codonocarpine 192744.4504 120623.5535 152789.5578 142753.1918 165214.5958 181137.9742 217622.3317 196211.445 208310.8581 184469.1617 186844.4683 206154.1546 Compound III(S) 320572.484 26579.89084 43541.44595 30773.17116 25665.44854 378326.193 367537.3829 49341.85322 33211.44463 34766.81307 29280.0908 387736.467 Compound IV 313902.4087 541187.9963 518315.7518 502783.5617 340010.3645 355929.5086 359461.3402 590373.5776 567008.6283 590837.8676 383981.3279 398530.5316 Coniferin 94584.571 122254.0954 98065.25489 122364.7831 119391.4851 123730.9425 108340.5293 108872.6212 136237.9959 128745.3976 123106.8772 132697.5242 Convoline 71213.14223 98048.22959 109563.2714 102265.5872 105978.1838 122935.3812 104495.0414 110940.6343 117573.774 89043.92055 108187.2926 109084.118 Cortisol 21-sulfate 70889.75926 72244.30322 121278.6102 123477.3967 83540.62809 92724.15423 105012.3193 110645.0571 79515.54162 153636.7897 134125.5052 114228.3029 Cryogenine 303854.5502 214068.4983 236008.4051 223436.3521 334030.9568 329133.7857 333952.2387 263505.5517 258278.9281 273619.0343 352467.9435 360202.3419 Cryptolepine 111261.7211 155559.4862 104720.5789 109033.9974 157635.6216 117043.217 117698.6199 117041.4962 108367.2572 137623.2072 114044.6779 144122.7812 Cryptopleurine 1628683.784 457780.1547 156110.5087 491284.8037 1654881.817 1743105.644 1854406.598 544047.6077 550264.1983 528428.4501 1863679.17 1909500.137 Cucurbic acid 242895.0795 258555.3322 266998.3363 256981.9904 258492.2284 268997.7556 273769.964 295556.9794 304457.4404 276877.9473 281291.1025 289932.8301 Cucurbitacin B 210154.696 203217.9991 212002.8305 223534.5804 262558.7027 246150.9493 252638.8546 243631.5975 237676.4273 242211.3364 251071.4492 283188.8616 Cusparine 62057.86682 62847.74186 65274.34122 59972.87177 67926.44438 71856.68314 107784.075 69251.28963 68678.91846 124672.2548 74066.47258 122125.1541 Cyclamate 50752.27295 100664.2809 81610.49555 75531.97249 56261.37982 63182.48391 65107.92227 109072.7465 94044.06583 96363.22502 106076.4675 61393.33993 Cyclo(L-Trp-L-Phe) 75934.12243 111149.6587 75918.17825 106083.9545 84278.71717 119958.4565 112706.9596 127478.5424 140005.4755 140407.2338 124231.6629 122733.0837 Cyclo[(Z)-alpha,beta-didehydrophenylalanyl-L-leucyl] 101037.8221 128012.9831 132425.9867 67742.85808 101537.4425 111339.3914 102637.1081 134383.1921 107662.2334 125721.044 104142.9369 140913.4797 Cycloxydim 117790.6116 99773.20761 131210.9672 128558.4249 97227.37602 103198.1287 126462.1631 143142.6686 127213.2953 176901.9711 163781.2299 151384.0498 Cycluron 148296.0073 125933.7926 148333.2538 142341.3075 152814.332 142086.7292 181155.5319 150452.0844 148690.385 148947.0838 187028.5925 191129.1228 Cyphenothrin 2569716.268 7696084.375 7859816.929 7061390.894 2434195.878 2544336.237 2891001.106 8968477.195 8074639.349 8654538.677 2754289.132 2882576.038 Cyproconazole 169797.9216 206131.1482 144050.4334 197198.5769 143927.3116 139282.4215 155937.8382 201535.2189 186035.6424 218379.5196 208128.8574 166075.8274 Cys-Gly 70070.82587 58908.70967 48910.71349 46518.58218 43378.97964 45997.25052 72305.7058 41230.89845 108832.2205 68085.45003 113410.1197 77098.59267 Dabigatran 104564.0283 93858.13773 97484.08774 111173.1454 115936.8831 126051.5333 118301.2632 110960.6269 126547.3253 147565.4839 155053.0542 132856.6909 DAMGO 270248.1592 43298.66688 45441.56598 46366.19719 41524.43609 33572.70175 332586.7738 53529.75099 49215.11135 52407.09869 42654.87436 42538.41742 Deacetylcolchicine 119529.752 182427.0154 150976.9473 147004.0841 121871.0895 128164.2023 122492.368 161928.0803 173810.9507 159956.8844 128417.4939 143333.5039 Deacetylvindoline 1493290.382 1253285.731 1246302.177 1252438.421 2479508.162 1553160.583 1710955.547 1431495.058 1563858.212 1462423.165 1790370.233 1830137.818 Magnoshinin 231175.8218 13753.03504 186149.6151 13017.82975 249069.2469 257137.8348 270049.5289 20297.12807 16224.7668 11047.97066 28965.5902 286539.5165 Deamino-alpha-keto-demethylphosphinothricin 262750.4914 250918.0769 265692.0214 276894.5721 262240.6227 275928.702 295686.2172 292858.791 299031.2903 297630.9441 294648.3803 302410.8292 Decaline 181399.7733 165717.8982 168899.0158 195961.3453 203754.4562 201698.599 205591.2805 185508.4072 188695.5094 173846.5863 215409.7923 218703.8404 Dehydrojuvabione 123019.5282 105881.9929 108366.9658 125297.6213 112323.4688 129039.1493 129618.1586 121181.7052 157690.6761 141972.9374 119857.3396 129700.9 Delavirdine 83860.10923 78350.32715 104157.4516 104826.1476 101117.4747 102380.6773 128034.1992 115430.4858 134472.9302 140534.0413 86943.33279 94967.55185 delta-(L-2-Aminoadipyl)-L-cysteinyl-D-valine 92862.68227 144238.4155 102564.8975 97993.51052 92983.1407 123572.6697 99944.94133 133877.4332 135123.2415 109258.1514 138613.7271 128993.4675 Deltaline 140020.3833 137110.2975 156864.6517 127497.1298 138564.4111 134396.3673 150960.0499 167533.8949 164710.0592 163692.5963 138566.9927 151210.6673 Desacetoxyvindoline 161926.373 151182.9786 149561.3794 145513.4746 147580.0664 167205.8635 172879.4542 157032.7517 159931.115 166290.7699 172454.5393 179073.3911 Dethiobiotin 229924.6067 253919.7256 169940.6633 167704.0735 306576.1212 265588.757 227639.3071 221942.6667 250851.0455 233433.4646 344132.1968 300180.0645 Devapamil 209491.6643 211238.0459 210694.7101 208572.5213 213736.2224 219848.6309 216361.6937 229251.0045 248487.8258 229327.5689 227593.6986 235321.0607 Devazepide 160445.3955 152207.7576 171197.81 285454.0777 162070.4014 163841.3044 174824.1974 186199.7379 326095.6184 176661.2262 209510.2347 191325.1901 Dienestrol 212012.5758 171877.0517 102189.0831 139754.3934 182392.4687 197650.1439 199562.5263 181537.1374 160294.2767 144184.2404 198913.2592 220965.5475 Diethylstilbestrol 127124.1142 142986.1383 153091.3274 145950.9738 149173.5088 112873.5019 104191.4003 173469.1288 149946.308 175123.766 112250.0674 134874.8441 Diginatin 57192.16473 53395.17511 57699.35087 53481.79873 58376.44169 114584.2851 85868.82941 55636.99434 61278.96298 93211.2128 101873.6594 126673.4207 Dihydroanhydropodorhizol 98943.60016 101999.7445 111002.2564 113293.6781 114162.5531 99795.29069 125858.7099 104562.6696 104909.114 102954.7202 119939.2078 124860.3502 Dihydroclavaminic acid 76207.57981 58667.6158 59852.00605 67367.31974 110684.3445 66482.5525 65463.96523 101338.4712 98404.19913 62014.44524 67251.96403 112167.8407 Dimetacrine tartrate 99255.2786 289567.7161 310443.0543 274621.3418 450230.0283 436441.2616 424783.7267 333838.3229 330503.3609 336038.2598 510330.7022 525409.0925 Dimethirimol 56719.85795 62114.56152 152531.3401 93880.73444 93958.40712 123927.8619 89206.15922 99451.3907 110672.8835 133343.5518 91212.87111 99225.91123 Dinophysistoxin 1 74284.75392 89180.1461 94675.76781 76386.94937 97404.88948 87448.1414 113843.8665 116197.652 87482.80411 88648.15772 99332.62928 107560.0763 Diphenoxylate 140918.7017 165846.1264 153296.4525 155606.1013 152781.1195 157461.5936 160606.3867 185737.6177 194802.8369 204564.1631 187686.3786 173479.2565 Dodecanamide 99948.9633 106326.882 82349.30629 88258.76671 113890.9663 91131.05441 87058.00355 89129.64512 133733.4079 110216.0262 92040.85511 117240.9675 Dodemorph 123121.2826 127006.5821 130429.8094 133005.5951 129041.159 133403.8864 148157.1758 140112.6698 138394.7776 138328.7817 135645.1746 133629.6948 dTDP-4-acetamido-4,6-dideoxy-D-glucose 103837.5108 158724.6112 155213.8631 160834.727 100402.14 97748.59172 113094.8461 232106.0082 177838.1766 226760.0462 125448.4286 113564.3207 Eicosanoyl-CoA 139574.43 63166.08985 55858.94312 71154.44901 161781.1822 134220.0123 184740.1427 97127.06508 69172.26329 102493.0827 155824.4388 156514.9712 Emetamine 139754.0277 127595.0845 143109.8276 122624.5652 152770.7207 168062.0706 170803.3985 169247.1219 134956.8358 156507.0812 181667.7358 181224.3451 Endoxifen 161753.465 110704.6938 134479.3302 143205.5944 168248.4526 145718.6297 144162.4427 154803.7635 171384.2136 152872.9766 131363.6501 167445.3852 Epanolol 134533.8568 31804.76242 141114.5147 150900.0349 20429.27256 163011.1422 18936.93719 186700.1625 159335.2883 190309.5295 177270.9458 177684.1738 Epoxypheophorbide a 127391.2126 130733.3406 171480.9374 142549.4675 140028.463 154241.4835 153603.6643 136567.035 177465.5007 153235.9433 146183.8536 195177.2809 Ergosine 664951.9543 726645.0085 723174.0431 722671.1392 739544.1333 682201.0983 726481.5607 797759.584 811852.0576 837205.5592 738987.9414 793565.0746 Ethanolamine phosphate 117392.5847 59418.62398 13080.65345 12292.90622 44310.20442 22709.21579 117427.791 57239.55223 146547.8 120718.5412 118646.9438 41271.98613 Ethylmorphine 137825.9209 126351.6497 162135.9399 124742.9108 125709.1999 159989.3512 174350.3635 162178.5649 160146.6102 151510.1014 165083.9623 160254.3492 Etodolac 125227.777 111877.2974 104387.1634 104818.2755 127482.7818 131560.7084 115076.6677 134668.4872 110009.1241 119177.8715 126805.7891 142027.8351 Fenpropathrin 173381.8243 169805.9885 160928.2571 169953.4007 230296.2258 207873.4788 168236.0529 182264.3645 201763.0952 192192.6231 249952.1761 240507.7879 Ferimzone 123336.8191 133633.8423 116991.1607 124554.1083 125962.7252 128583.1311 123333.3496 130727.6208 127512.3113 128531.3325 132630.9867 130550.2415 Fetidine 125871.0071 97814.453 100701.0168 109231.1601 111380.768 129462.1955 112474.3084 125125.4192 135844.3682 111249.1596 135504.1849 139679.8344 Fexofenadine 126180.711 127961.882 127825.3374 100638.5615 129464.4348 116485.5512 99584.59621 138342.8822 94038.35576 113191.1182 148235.7308 138380.6227 Finaconitine 2334310.317 927383.418 1128345.562 977870.1859 2006173.941 2351882.752 2625685.896 1302102.675 1141207.444 1055635.342 2232547.595 2800472.168 Flavanone 86119.1697 73253.02922 105296.7454 68212.90459 71278.10352 63372.66013 96987.19875 93952.57443 64041.1787 65246.59772 98246.15887 103422.2404 Flindersiachromone 23938.84876 147502.8909 26642.65489 19924.83974 151039.919 24745.99848 26958.00322 31445.27754 26793.05405 148873.1 173137.952 177290.4668 Fludrocortisone acetate 148836.8513 154673.9971 150515.207 174206.2499 167344.8154 153532.4751 166808.0377 174621.1586 169806.8177 170663.2797 199833.0655 181532.1305 Flumetover 110329.7001 124957.9182 88805.70481 115182.0289 125103.4697 93248.35821 114112.1029 127504.2232 125841.5098 134810.9931 124594.1691 125321.3615 Flunisolide 210933.7544 169533.3402 174328.7781 183553.0523 232056.3984 241989.7536 244177.8414 200438.1594 219922.4488 187942.5352 241559.5426 257747.406 Fluocinonide 118437.984 148117.4668 123743.8968 127605.0483 130129.6404 139158.6961 160887.458 119252.7038 140269.2349 142609.6864 130727.1979 165346.3062 Fluphenazine enanthate 148046.1528 116723.8067 169335.1226 124135.644 135167.1138 145578.0391 216939.6877 167066.0358 157184.3309 141480.2193 156762.7402 204954.342 Fluxofenim 68153.07899 58334.73604 62002.58745 65184.28087 65458.77252 68633.14567 93961.64101 73395.2712 91939.38495 95647.15525 91598.51992 118580.3746 FPL64176 186079.1307 152893.1001 146556.8304 114467.1296 225956.771 216898.5453 215640.6737 164072.9966 174974.9406 174748.4241 251802.8181 248345.8734 Fulvine 506334.7195 194013.3915 241036.0302 198881.2394 190917.6028 407911.975 548619.9564 270743.2489 213973.1902 198846.4551 205718.6994 430803.4593 Gatifloxacin 185307.3233 347982.3215 359582.4259 336706.2983 190284.0062 207415.6572 202282.9218 393979.5739 392254.2635 391705.4986 215647.9989 214499.6825 Geniposide pentaacetate 181958.2706 77837.00577 86263.61177 85980.38862 204941.1183 208736.4793 205077.0025 87221.46348 86412.29881 80982.32695 231677.6429 249023.9051 Gentamicin A 112768.0597 122214.6493 123013.8736 145050.9892 152683.1155 151474.0275 133121.7327 154054.533 165911.1006 158381.2907 144393.5634 165127.8682 Gentamicin A2 155684.5833 211261.141 159746.4943 212122.4985 160602.2142 187470.2242 198830.3309 195116.9374 199870.2473 199668.0948 204321.3758 220233.5641 Gibberellin A44 diacid 118928.1539 125285.3883 120809.8941 137117.1215 135603.6836 137053.1531 128937.8357 133838.9848 138552.7899 143771.1013 155319.1994 150552.7372 Ginkgolide B 96275.01696 108224.709 116101.7021 118526.2755 105320.4581 108459.3466 144728.7717 125005.8018 121797.7929 111638.459 115055.297 134110.3354 Glepidotin B 96260.48604 89628.64336 117233.2283 118924.8621 110421.2197 79955.28102 74834.88453 97435.99359 124888.9828 99307.82396 153180.0402 108071.7927 Glutathione 95794.73587 66731.89181 136731.5492 97927.83781 62450.08774 74238.57036 101914.872 55782.39229 94374.25266 77569.56447 123356.8068 77550.55204 Glycinoeclepin A 250800.1042 350865.9094 343280.054 355595.942 280004.3805 295689.4225 293018.042 393339.57 409514.8744 422395.4891 327643.3056 307799.0241 GMP 105600.1959 79256.29881 71913.48865 70706.05565 112713.9347 112646.1583 145464.2898 125597.4076 104763.7515 128240.626 113481.7767 123305.4094 Gnididin 114720.8354 98371.83336 117022.4968 115261.5435 143142.6078 147618.8189 134272.8825 116544.1527 137289.311 109323.6328 161340.8935 157453.1154 Gymnodimine 139477.9361 132720.6718 144908.2965 115330.1496 117040.742 131134.2655 149622.8449 151991.026 123198.5788 155158.178 119259.2781 134102.8227 Hedamycin 99084.82927 121675.8721 120720.3141 132935.1324 116687.1013 129823.8255 126434.666 156735.2315 125969.7217 148594.3725 157452.5053 145211.3061 Hellebrigenin 3-acetate 271767.6643 548904.3878 555050.7443 538492.3438 282114.5147 282264.0551 324062.1145 643526.7764 579759.0232 617176.8534 284843.8131 323895.1149 Hercynine 147674.2674 149561.4855 168139.4665 154598.1786 149469.5074 159154.8217 149848.9393 150079.4855 146686.0294 162315.887 168772.9877 165409.7427 Hetisine 213526.1798 194883.5292 201863.5522 190058.7216 199660.2659 239487.0501 229067.8536 227681.7758 203857.123 211621.2556 214562.0101 263070.1863 Hexadecasphinganine 142482.7454 142833.3557 143029.7111 155298.8585 150305.1439 147982.9366 160623.6731 154887.7742 171022.3489 170508.3892 158391.0125 189069.2109 Humilixanthin 94620.2085 123816.8117 166833.5163 164509.1746 144559.6343 156306.5367 123686.4839 172771.3327 172463.9377 183082.2791 138046.7709 160517.4344 Huratoxin 118997.2859 90689.85009 95235.62964 105911.7019 110579.519 132543.488 134738.9248 137279.2946 111976.7995 104735.7942 149167.1791 170071.9197 Hydnocarpic acid 103999.0747 99200.40696 97909.50506 123375.5356 110692.8529 95262.72976 117838.3566 115349.1114 110963.1271 114778.8394 118433.928 112830.903 Hydroxysenkirkine 500510.0104 389629.7696 345540.0726 375721.7152 1079131.399 856487.8941 572801.4786 379164.3669 419888.9646 430697.603 1196453.817 970772.1338 Hydroxyzine 271401.7336 272216.9859 278126.5295 276343.5612 335647.5111 333484.3096 349315.4004 342164.636 327653.3249 327328.7482 387106.0971 412987.1146 Hypercalin B 98899.18819 108525.7884 93085.91777 96490.84856 118642.3556 105566.9388 116111.2665 114261.1427 128184.9755 105354.3037 121776.3054 120644.1212 Imazamox 130729.6901 125090.3533 130690.6527 126986.7768 129110.0448 110094.9478 127797.2062 145650.2979 153449.1786 140001.2834 120523.3107 151143.5023 Imidaprilat 215723.7821 183092.9882 186084.6373 195154.7252 201782.6104 193680.4676 226540.9728 193743.3275 223814.4124 196005.1482 215174.785 235774.3425 Imipenem 143514.1157 78599.8975 94234.80712 87457.20765 110190.7204 94791.32711 102919.0409 133969.577 112090.6518 94304.2935 11127.2397 86539.94207 Imipramine hydrochloride 113663.8862 133879.6305 114176.5952 124142.9602 121902.8331 123590.5753 159399.093 134607.7543 141140.9001 130193.0446 136193.9127 143514.8266 Indole-3-acetaldoxime N-oxide 71677.97691 87967.90699 70445.69924 76968.71354 51648.59895 86105.72331 61354.45312 169078.7158 148674.0374 100034.6531 72250.93343 153334.123 Inflexin 252815.4012 218102.6352 233577.7973 214332.3921 238739.3113 252910.5139 262599.6904 249928.7883 266056.0573 228061.6011 266115.8232 294080.6749 Iodoform 87966.74693 111018.6952 83143.75179 81164.61607 98036.86533 105676.132 108668.551 98661.51074 115741.783 117109.0767 131869.038 163010.9743 Iopanoic acid 75130.25338 84975.18175 75360.30125 90662.63552 99845.0788 96171.53546 121395.9636 132409.1025 99645.21706 133087.3866 111589.4286 117686.7323 Irbesartan 663732.3824 376670.2555 377387.9731 390362.0745 690490.7295 697751.4398 734932.03 429515.7104 436522.6573 435655.1116 775084.8861 783032.4529 Iriomoteolide 1a 108727.3665 119877.0316 113511.4167 116675.7044 123692.4495 119578.6036 115197.1893 119380.2467 126149.0493 121302.6945 123654.0346 126520.9685 Isobrucein A 238408.839 96860.0544 140207.7054 97194.40282 238876.3736 192623.0723 232771.3224 153560.2869 109593.446 117820.1393 248240.0127 243318.7542 Isodomedin 258178.6214 356518.052 343865.1865 345260.5603 54157.5634 293576.785 303451.1755 108219.3406 384989.4694 103477.0439 20807.52637 318038.0261 Isolobinine 269365.2144 184658.1161 174872.5839 165831.4024 278611.9827 282658.3083 314728.5095 191966.2167 196841.5542 215252.6764 312545.3615 306565.6445 Itaconyl-CoA 81703.43528 77171.87852 83136.56322 78179.33272 94494.44739 74880.26629 85640.0414 126917.1371 82997.70622 86356.85195 86747.54917 84165.03004 Jadomycin A 96067.05259 121281.7731 77095.34126 108505.1075 103176.6274 84698.82245 82275.11384 140827.2552 85677.24213 103410.6791 121663.5904 103407.8599 JSTX-3 113479.882 30930.03241 33331.559 73586.81702 154542.3541 127374.9741 132153.7802 39241.70543 83480.30714 66175.18572 149361.2089 157241.9908 Kikkanol A 99623.75826 108080.3718 96875.26701 101411.332 105209.6224 113947.2219 118922.692 120621.0105 109357.3064 99635.14928 112634.3831 122096.4002 Kurarinol 142603.1871 178945.6062 176981.599 154455.2167 153517.0507 169556.7231 156487.5368 171555.5205 190457.9569 177230.0395 161594.8005 163224.3478 L-2-Aminoadipate 93929.79591 45382.04032 47084.17809 73304.57066 30108.27963 67210.99669 104712.3761 50021.73573 68030.05637 50228.99824 77966.87557 106110.3983 Lacinilene C 7-methyl ether 183078.4402 247217.7348 250001.2135 248335.8447 189132.9644 190727.0405 199545.4804 297375.9793 261658.0895 292139.2147 198435.5281 216858.5274 Lasiocarpine 126800.2133 162930.0391 153834.0813 158340.6828 127354.0994 141215.6396 144142.5853 180978.9487 209847.51 195185.3317 159676.8837 155193.0127 Laurenobiolide 132876.0104 122387.9106 138067.9357 138949.5681 136546.6838 142823.0106 129758.6959 126149.4852 132291.7365 140180.0459 148638.3762 145380.1762 L-Dihydroanticapsin 47053.51971 164367.7265 80342.22767 76445.22941 52632.39238 36655.29073 53889.26944 129287.0726 96147.82105 91645.41334 130155.5306 118700.0784 Lemobiline 854298.7092 620222.395 594591.1661 565599.651 190696.4377 187945.3409 175634.8406 654898.4081 640981.132 689611.3493 203414.0905 207468.939 Lenacil 164722.2849 98804.28072 70989.31959 104279.0713 176286.8356 174971.5335 179022.4881 101764.7973 134620.5948 102938.4995 189287.0361 209438.0758 Leucomycin A6 55767.41298 54719.95873 52959.29618 53516.60017 56086.3986 58716.98877 105038.8326 74102.11761 58548.30147 90843.8307 71918.40952 108894.9207 Leucomycin A7 51414.12036 64869.4223 59863.76764 77119.09595 76371.99417 56222.11658 59022.58231 113384.9013 119924.1031 91913.14451 84355.6093 76055.53677 Leu-Gly-Pro 935153.0905 4999266.222 5142567.599 4677240.637 832347.1194 914451.5045 1015554.071 5899679.519 5274895.892 5621447.726 929164.0778 1033050.569 Leukotriene A4 111521.3707 109433.6983 117944.4705 117588.1247 121867.4473 126060.6299 123393.5262 122416.1162 129148.6952 135739.8883 136862.484 125828.2491 Leukotriene D4 1325329.489 4339850.24 4422929.002 4193113 1658864.388 1641281.074 1629535.605 5004030.635 4695700.231 4881112.358 1534701.827 1603623.063 Leukotriene E4 473896.9438 385243.3188 388949.862 359496.6389 85200.91416 487195.8894 528446.63 459157.2408 420271.9084 449315.899 102420.4624 536234.8875 L-Formylkynurenine 297661.5159 860089.409 795309.4797 774191.3833 277564.6239 254677.3339 278620.7425 927130.9147 904420.2964 951886.4212 294927.1671 316083.9587 L-Glutamate 168289.082 18542.00978 13793.14412 16331.50958 178013.7492 183588.8051 248554.5329 20446.67645 14715.42147 21573.61548 202272.8804 213102.3022 L-Kynurenine 335787.2204 89288.24208 392841.0326 375369.8887 303258.0015 267905.8308 379891.903 378361.5271 417970.0332 105620.3959 308540.3864 351773.7053 L-Methionine 103809.0714 102695.523 108072.6447 106029.9 107840.4141 126356.8241 107391.0253 112516.8682 164652.2638 163535.5906 131986.008 162507.2849 L-Methionine sulfoximine 51958.33771 54569.73006 56967.23156 49936.10105 59938.17489 57276.10506 123339.2542 58521.6007 89891.8098 64311.38249 58775.58772 61743.56551 Loganin 114727.8172 107007.5277 105881.7633 103979.992 104264.1336 127932.9588 112936.456 121591.155 122580.9226 126114.9472 132233.387 127319.596 Lolitrem J 106637.4613 103136.5513 86202.0033 108253.1065 81878.92326 95861.03599 131451.3185 117373.6734 97509.99157 104522.7593 122625.3588 117868.9187 Lomefloxacin 148861.632 114633.0194 121788.4363 142188.1795 162406.0653 139414.8288 137474.6558 175882.2959 168483.9302 134619.4275 198050.4829 180002.2648 Lomustine 62274.0052 61925.99426 63312.52684 66138.71041 62049.192 67387.37134 69135.5549 88149.24616 78264.31787 102359.2195 68124.93487 76093.70432 Loperamide 2964060.102 221716.8995 280050.1074 226613.4954 2131503.048 2783447.625 3303214.594 306867.0288 256318.8775 259309.5581 2383059.097 3182510.736 Lophocerine 170463.0845 169182.5235 169581.0034 171991.7214 175389.3755 178083.4834 179564.4367 178032.5284 176637.4387 186416.828 182845.7207 185505.2983 Lovastatin 156395.2486 138597.3061 143440.7228 150346.7998 171635.7488 170803.4115 175456.1995 162221.0662 149246.3973 160394.2085 190748.3605 180866.2222 L-Phenylalanine 1003252.311 879441.151 834736.1965 698839.8048 899427.8373 1017251.396 1120129.738 978735.085 1026381.028 1028458.284 1029058.622 1118194.805 L-Tryptophan 115623.4038 64349.26577 60245.41319 63586.0831 11907.50616 112359.2773 110022.5667 75167.92359 135059.0923 81265.46117 179389.0262 119854.714 Lupinate 120369.1368 98172.52798 122520.2778 136640.1594 104876.9781 97006.02258 119797.2813 108900.5437 117372.9893 115205.7432 130363.2415 120153.5573 Lycomarasmine B 92520.65376 65041.45167 98023.76381 74613.95973 56602.87574 66247.05581 74548.02225 99920.49137 106963.1844 98416.47869 115460.0535 78143.54567 Maculosin 266174.8393 576578.4887 624586.2268 532347.8854 276452.1385 297228.1564 314363.9138 684210.1012 631354.6822 677862.6252 308407.7786 327081.7265 Magnocurarine 229156.6903 139019.6595 155592.5954 148190.1015 225264.8336 222218.5948 249379.4987 160390.2127 176672.2883 174336.1767 238944.2701 256749.7954 Mahanimbine 115427.3524 129638.3373 125356.5394 129964.4427 118174.3549 117851.1601 141512.2579 140204.8543 135687.9823 159013.5027 127719.0865 126146.228 Mascaroside 100394.0283 128004.5485 103209.1407 124890.3571 105059.6249 124101.7394 109851.3392 136542.1612 137909.5444 167998.3248 161915.2502 164522.5544 Meclizine 339545.9786 13331.49707 334577.0677 308895.8122 300632.2269 18605.85251 391498.2408 381486.7272 341820.0126 354560.8166 344751.7103 331962.2333 Mefenamic acid 88903.00491 55327.01021 122986.0605 92012.92134 57725.36703 62331.72439 93915.88455 116201.0615 63833.30041 98498.58174 64342.79803 97467.0416 Megastachine 277811.7401 140623.0006 137065.6133 150981.836 295035.807 327748.2641 334066.6385 152628.5158 156446.2238 149103.936 324713.1404 339742.2087 Melatonin 79492.68206 210908.6242 232840.0567 261640.7108 118702.9851 132609.0669 126985.4694 265141.962 249417.7626 237434.6335 127239.0401 128743.4573 Melibiitol 87687.64597 104538.6054 95990.16598 105151.6633 112843.8749 117078.1493 108986.6165 100297.1238 119351.482 101139.8709 122736.4596 144701.2169 Melochinone 131133.3708 120037.9436 145543.946 125030.5346 156135.8051 156434.5811 133158.1246 153614.408 169778.5505 134428.0616 172289.5488 188820.0659 Mequitazine 131498.6137 104200.9426 101688.2475 96448.8349 106415.379 113713.814 149885.013 128531.3012 111045.9245 119615.2107 130845.6702 134786.3294 Methaqualone 218935.835 143249.6135 158653.0423 156390.7812 212920.3798 229985.7012 233167.4306 162530.221 170766.9911 169772.8612 225125.9455 246710.6043 Methdilazine 89887.77609 111594.2822 108717.2367 118442.3107 91271.53573 95686.25147 109609.1406 111585.4704 118129.4163 126790.7897 100532.5336 94728.19984 Methohexital 433764.2197 182118.8252 168744.0522 187186.9957 474548.3 462655.9758 493617.5494 181648.5491 191380.4185 182374.2425 504709.1655 528388.9677 Methoprene 118791.3132 121237.5289 124634.2728 120607.7834 122723.4212 140126.7024 138755.5498 125912.323 126097.7249 127237.7239 126766.9214 131579.7837 Methyl 2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluate 106464.0465 125098.0303 117977.0701 110204.0665 130937.6899 109372.4252 117640.0461 141841.737 118684.7378 116441.3126 126813.0079 160183.0658 Methyl acetyl ricinoleate 145922.6359 146116.8402 148427.823 148447.1805 161365.1721 153853.0353 156527.8136 162499.042 157459.1427 153108.6655 157518.8869 156246.5382 Metocurine 88169.05336 17591.14226 17521.3212 18526.95467 131433.2241 17053.08957 117442.2978 22856.78733 23663.57768 20124.00615 161408.7139 148773.0852 Mevastatin 621998.3171 311049.6599 411760.858 334072.7887 401063.1854 565647.1234 695656.8017 477206.5159 378292.2648 378468.0589 452262.6816 655983.9236 Midodrine 101531.8364 101925.0321 103592.0756 116326.186 98332.527 105802.2496 103764.815 100604.4657 109539.9043 109660.4872 108520.4906 81529.00489 Morellin 155474.8666 212945.1709 233233.2424 229710.4942 184764.1509 176795.5657 172383.5387 288140.7504 260636.0087 262949.1298 169235.2348 213019.882 Morindaparvin A 94272.45721 61336.04133 90736.31655 154677.892 75512.26535 124957.3556 135150.7952 70576.92469 70980.65633 147451.3949 66817.42959 89449.23196 N-((R)-Pantothenoyl)-L-cysteine 98203.5592 75249.86524 101155.7138 101699.5986 98819.37365 77020.16685 108648.283 137515.2769 150508.2754 128441.6872 103170.2873 89564.68273 N-(L-Arginino)succinate 98696.86566 76898.85981 73876.9367 103689.5293 113180.6772 108110.2899 162731.4854 116243.6569 136298.5345 135949.5226 120568.4543 118763.6463 N1,N5,N10-Triferuloyl spermidine 163417.7916 128645.9884 114538.1685 102448.1183 128150.3472 125897.5564 170685.8303 150481.7171 141798.7512 122986.3759 164986.2123 132122.9747 N6'-Acetylkanamycin-B 108754.5556 131238.7696 129140.3752 156073.7139 126664.3729 180324.7409 139089.7849 167621.1666 143101.6641 157253.2896 141881.5007 144520.4609 N-Acetoxy-4-aminobiphenyl 30615.21441 17906.34705 22343.97166 17097.89926 13649.32001 15100.70314 33768.70291 25929.67883 150562.3588 22345.01485 15366.41627 18353.08425 N-Acetyl-D-tryptophan 163952.0471 169666.1774 167886.4342 196799.9359 205597.1207 209500.3627 175187.6377 229380.9024 239338.4837 219443.9447 241094.6452 243165.1923 N-Acetylleucyl-leucyl-methioninal 324918.4666 322832.5511 225852.5064 304435.8261 1064718.199 760654.1266 391064.1985 256509.3061 337595.4461 357174.4592 1180585.489 871783.0806 N-Acetylmethionine 102160.8735 82828.45418 80158.80054 69253.68892 20144.08261 20948.7885 82792.62604 94198.16554 86458.20347 94649.30891 22468.54571 23785.45895 N-Acetylornithine 113416.7958 68370.50416 62179.56137 91694.44271 113343.8826 88626.43996 114826.4254 108144.5909 117287.6912 68944.65038 116544.5031 107506.1829 N-Acetylphenylalanine beta-naphthyl ester 141557.9902 141925.5552 92874.38897 97442.01234 147091.5905 173842.8997 156481.898 154078.678 98750.64402 103452.3834 189101.9957 182942.3524 N-Acetylpuromycin 401174.7295 720009.6273 738393.6078 691214.2733 402669.0454 427112.2605 448925.2475 832631.2352 813240.9238 846952.6388 477177.6359 484981.8744 Nafcillin sodium 95516.9117 94599.65176 89703.09287 111355.8513 98347.08849 106183.3969 103842.3141 103514.9145 101492.7014 123554.0168 128774.4008 157451.1941 Nafoxidine 219129.2744 211732.9087 217011.5809 211875.7951 213603.2793 210648.15 209628.3513 243404.9882 231588.7518 233582.4083 239330.167 230381.9265 Naftifine hydrochloride 161910.4113 161851.5327 163712.9104 160461.9606 175825.1738 158280.9331 160721.3517 176379.8304 170680.1904 174979.5249 197850.8177 177334.4931 Naproanilide 176298.6354 205224.4504 202107.6646 215394.1638 235701.02 217633.9889 221219.3973 223660.2617 250560.3738 274318.4593 233426.6647 234748.9422 Naproxen 126606.2372 143229.8114 139822.3591 175947.6292 158490.7075 124605.6212 114716.259 141077.9373 196423.87 147730.3276 124499.8969 121581.841 N-Benzoyl-D-arginine-4-nitroanilide 134819.0119 140116.7425 155955.0089 152893.1772 137493.3166 152659.3799 139673.6675 172326.6892 151245.54 151918.6229 159344.5626 157014.3468 N-Demethylansamitocin P-3 118116.2845 90977.62155 84863.65638 76569.67737 98269.07102 96905.91947 91685.29138 110250.1977 108935.8071 84349.64247 138670.0081 103017.2071 Neamine 113395.489 126284.7444 117369.3841 118865.8661 121496.5071 116993.6976 123527.3151 135806.2416 134864.9086 123235.7258 139399.4854 134098.6809 Nemorensine 205372.4815 194592.0633 185457.2262 192365.7652 228526.5096 204679.399 217136.8813 222715.6226 227824.0263 238330.4802 224092.9591 251687.8294 Neoquassin 316538.7809 417310.3787 339100.3153 406535.8183 362765.9097 282488.2556 362495.0626 415657.9209 435643.91 402320.1885 321548.9808 468418.1344 Neostigmine methylsulfate 125719.1521 107142.7473 111576.8552 111618.8648 113250.1394 112498.6542 125076.9057 134322.7693 123042.6178 129071.8517 120422.3091 120559.2031 N-Glucosylnicotinate 94017.32329 58084.95025 110913.7385 97635.46879 91096.97023 91802.93765 100247.0317 116228.3227 96603.70006 91694.64778 92720.3302 130202.6694 Nicotyrine 51578.18572 76150.4822 20603.41725 15391.07621 111772.6162 44458.04575 53950.66913 23007.82326 18472.1632 88319.95884 90079.88855 69742.62439 Nigakihemiacetal A 166851.2897 169436.2374 162350.7904 198286.5445 235527.0368 237422.4947 221498.5991 202570.8379 204975.4245 229683.2963 269608.1814 266749.7237 Nigakilactone E 196647.0556 168643.0367 178815.7433 164767.0663 203880.3116 197090.4506 176695.7556 188527.0087 218235.5745 213277.5226 195028.5941 190326.0514 Nimodipine 144164.3562 134519.4255 134537.8347 134078.7388 149290.1431 153058.9227 152607.3689 142864.9704 163042.5491 141045.6655 161401.7435 165799.756 Nimustine hydrochloride 63557.41481 63842.82808 92540.53874 89349.53018 63408.00877 63897.67944 70965.88077 66964.85456 93168.76613 61143.33228 131070.9116 100226.7273 N-Methyl-(R,S)-tetrahydrobenzylisoquinoline 115768.6753 254931.1355 249714.2042 254979.2522 89899.18989 89921.54479 112063.3611 286145.4311 259174.1759 266894.8203 100178.6105 91194.09125 N-Methylanthranilamide 27203.98365 102245.2778 68049.7683 104008.6295 115508.9732 53854.03119 86861.96448 118226.0264 114873.015 56725.15913 108755.3964 53253.05471 N-Methylpelletierine 138037.33 116183.6899 97029.03706 112947.1397 146656.4245 149732.3314 157041.4014 40209.5942 121571.6514 126408.8387 161480.4472 166059.8398 N-Methyltryptamine 144522.5254 84074.7133 169904.3876 125451.5023 10325.00041 136676.0489 16934.9176 137527.3763 127338.72 157190.7236 93703.72211 144267.3601 N-Nitrosoguvacoline 59404.83902 67373.00386 68886.21237 63803.3036 65287.27714 78222.60493 72425.70557 89801.64597 96145.58194 99350.70619 65489.94661 73379.04798 Norbormide 101033.0182 107515.2473 105678.3497 136248.4498 77683.20612 126898.2363 81636.19848 119015.7929 115465.412 88451.04615 84932.84468 95925.58872 N-Succinyl-LL-2,6-diaminoheptanedioate 112860.0976 101239.0485 68980.53467 104422.9642 95303.0412 119312.1403 93986.38051 104194.1988 98877.15034 98977.62391 126876.5678 93231.49486 OA-6129 E 242641.4066 210878.5669 209668.8779 239645.4766 253957.1485 262695.9974 288380.7195 236614.2367 242573.5063 263480.0816 302781.5743 315523.2276 Obliquine 1153307.855 351950.7992 479156.2234 553305.8336 1277387.848 1264350.69 1302920.582 538854.9484 515488.5022 498122.1171 1414607.614 1426024.39 Oblongolide 109895.5477 117147.5498 136135.7515 118425.1991 116614.925 113789.1652 123174.3574 118960.6991 130275.4665 149206.7024 121250.4001 120662.4013 Olsalazine 131382.9256 129169.8219 125737.9457 132893.8567 123587.3802 128802.9295 131255.4335 126971.3893 134392.4861 129479.1754 138459.8244 138609.7564 omega-Carboxy-N-acetyl-LTE4 79885.81022 82567.79365 111255.7666 111785.4557 101310.8435 139911.9837 134467.5671 119598.3659 123201.7677 142678.329 141420.3052 140775.511 O-Methylandrocymbine 150832.0827 124296.3992 151025.0753 133685.117 125402.3155 140494.4087 142012.6231 151800.1899 137900.079 160810.0365 165191.7758 165144.3988 Osajin 136409.8165 70720.44856 72208.98335 74388.47735 83720.11084 141138.6079 82904.84518 107957.4592 100945.5051 125498.7541 105340.5216 120180.4836 Osladin 131940.7977 82626.87405 115862.1444 124377.0352 124957.5758 127055.9993 118317.8924 100750.0263 119611.0125 102675.7447 182135.9744 140801.636 Osthol 235624.2793 164733.7103 149927.9032 174188.7688 233893.255 271235.0193 249933.4136 191028.4276 181638.5056 185322.7276 272952.5937 264597.0713 Oxandrolone 116413.8335 126024.3275 117863.6003 120234.3856 122649.1956 117866.9765 124421.5208 125232.5147 149047.741 118299.2975 132472.3979 130955.6317 Oxidized Renilla luciferin 15585.38999 184050.475 121856.5333 131198.9953 161123.5635 167450.3443 19384.26454 188414.0582 130206.9662 166212.7076 184585.4409 177341.2717 Oxyphencyclimine 255617.4652 146953.9454 122823.8937 131453.017 269092.9636 281402.261 301492.5175 151670.4819 161812.4466 157161.9512 321891.4959 320476.9026 Paclitaxel 67853.7643 73720.60202 72227.80998 65890.77502 87817.63883 71835.39799 81423.23208 99039.68123 74204.27719 112336.2133 78522.31433 80746.55186 Paliperidone 127079.7333 124314.7099 135081.3864 129809.6747 129192.5451 145720.2532 136437.1374 132843.4097 147061.6487 140008.2331 146979.3978 145205.798 Pantetheine 171397.0397 242751.9254 13194.88816 14552.52943 241059.1414 236014.4305 192579.414 15410.56958 15695.25227 291064.4081 274647.1238 243541.4331 Parsonsine 15480.07552 185448.6481 180275.1962 192974.6939 18017.78363 180355.5624 180234.1429 50084.97538 203725.8072 220540.1329 11838.31954 202059.0499 Patellamide A 125626.7229 212782.2478 172468.8818 216953.7574 179511.6146 172675.4375 116319.4265 192379.9045 276715.6618 243542.5919 180742.2828 189329.8025 p-Chloromercuribenzoate 119870.4239 121612.9109 122274.1711 126542.7023 123406.5589 126345.555 132985.9261 136540.5228 133019.6561 127672.424 133889.7446 130196.0883 Pedilstatin 127330.6227 125968.4139 110577.4094 135410.5821 137604.4503 173455.4731 134181.6174 139591.6465 141455.6044 139775.1069 154913.8086 175762.1053 Penbutolol 110928.5231 98922.02066 115004.3277 100983.4574 106819.8782 120031.7755 118461.6559 130929.0515 118630.4887 114040.6709 106615.1983 115127.3033 Penicillin G 101951.2226 130230.5326 126533.9651 102151.9448 84847.45938 114388.1505 85825.73708 114491.3418 109641.5277 132092.788 143588.6203 124610.3964 Penitrem C 213550.6489 216394.0901 184801.0093 197414.135 232021.5614 277473.7969 286037.4771 229508.2357 228302.9159 240955.0151 271999.5254 313946.1384 Penitrem D 145328.6435 115520.5187 119662.6438 106164.4951 136412.087 132584.8678 148203.184 104542.8257 169293.5738 119073.6791 143266.6713 126459.3 Pentobarbital 137587.0906 191294.1131 140119.6785 173061.1569 118525.0223 121177.0387 150582.1849 265101.7769 155952.8836 187011.3716 179371.2039 188002.16 Phalloidin 63406.91073 59812.32864 79649.99697 61045.28553 68994.69026 70649.54995 88329.39295 62493.1319 80619.96017 68269.47072 87035.89519 77630.42022 Phenylacetylglutamine 140106.2774 113698.6394 132537.0959 108305.6161 111422.1394 125398.2145 119341.8659 145748.0883 144211.6558 136603.7763 138912.5222 120713.5699 Phenylacetylglycine dimethylamide 90655.59405 168688.7712 98000.7159 119158.8445 98000.11877 97533.86188 56732.252 154748.5909 145054.7284 105840.0034 97032.83811 97920.29006 Pheophorbide a 137732.6671 120313.1714 120949.7037 121672.722 168231.6903 172608.6543 152383.7688 154000.0339 145592.9208 136335.4009 153405.0349 149861.801 Phospho-anandamide 279166.8745 306530.4176 279696.3182 287989.4033 385512.7241 352045.2547 315255.5005 314598.1702 307236.8174 340317.6614 408882.9557 400679.6768 Phyllanthin 232143.5442 139218.412 126231.5572 141081.4971 245093.4111 247010.7714 265501.7494 154731.7357 155769.5465 146797.6527 269607.1732 278474.0494 Physostigmine 155303.298 140574.3603 149233.0675 138287.8425 145125.2861 153094.2893 187238.2839 159978.9723 148081.6032 151077.8352 160674.9011 164316.6806 Pilocarpine 96489.61184 130396.8967 108212.0318 102873.2964 99911.30721 128394.318 125154.0734 102855.6311 109711.9546 110599.67 102401.9527 100450.3441 Plakortic acid 102623.8352 113003.9107 104093.4609 118547.2862 109943.1646 118093.7967 116942.242 111814.9284 114519.453 130934.0262 128051.9351 114703.9061 Platensimycin 158805.8536 189323.9731 168372.3295 204253.2222 204195.8885 174822.1911 141656.9971 203441.4688 198292.8436 225137.4056 176583.3297 192671.98 Podocarpic acid 191087.5711 147960.5148 150236.3263 152212.6175 145261.5912 176213.6568 180036.4847 183141.9899 169983.3384 154957.7728 167929.8101 184321.7515 Porphobilinogen 572109.955 166863.1909 505608.8509 171179.6708 127351.3805 148968.3798 658324.1011 571119.3916 188079.34 193055.0621 141328.8778 167323.5953 Prednisolone tebutate 167743.0897 108989.872 96788.3868 128673.5881 134352.2645 150283.22 187389.7571 135269.9607 136675.2908 120414.329 154086.1577 179594.1294 Prenylated FMNH2 80219.25526 104645.4582 103637.0715 121553.1099 110197.8826 112211.5008 136959.74 130810.8721 137291.0695 111712.1119 128917.4556 123969.6602 Prochlorperazine 90353.79861 78776.65914 70197.77071 95524.05529 143876.3896 126823.5251 95283.83631 101830.6498 125287.0775 102119.6642 103843.9725 109113.9232 Promazine 119780.4457 131675.0483 132897.9318 34584.47528 147630.3408 123872.732 122645.2846 138518.6273 38633.2245 146939.2339 154741.2541 137176.0084 Pronetalol hydrochloride 56403.3301 91731.11881 119217.8363 118265.786 63037.72602 85364.74546 63493.80021 92020.10836 141530.4969 102162.3998 59497.41754 117065.2769 Propamocarb hydrochloride 90550.77128 100458.5969 94341.92567 96355.95352 91873.75402 89088.03116 86135.53018 107720.6346 139604.4697 91625.39486 103612.3194 143312.4082 Propazine 147982.4986 198476.135 206561.3565 189058.8544 149934.4199 159192.5455 143016.8797 246769.6994 208409.6998 219053.7166 154994.6826 184752.4285 Prostaglandin B1 113635.5507 135451.4368 115948.8412 129012.2908 137787.4627 132424.4368 132013.8748 127446.7578 133647.5726 161830.6918 143170.4469 139597.8268 Prostaglandin F1alpha 135573.1679 145319.3553 134886.3776 152953.2153 148052.1746 143944.8766 155045.9538 149098.4779 157549.3097 151634.1121 170056.9117 162777.7279 Prostaglandin F2alpha 110382.6724 97939.56401 107454.5599 104236.4349 121836.3963 136723.9916 112734.149 104214.4492 100071.2006 117983.1884 123070.2913 130962.8776 Prostaglandin H2 141342.0592 151877.4387 145061.6579 126179.7731 158573.5905 162717.5714 163730.4288 183365.3175 150412.3782 154367.3082 197787.3302 175294.4655 Pseudorhodomyrtoxin 151922.8426 98480.69212 127424.9241 138482.7275 110122.7539 111820.4335 121443.7812 121931.7378 128037.4502 124944.5979 119772.1472 145292.7353 Psychosine sulfate 142800.5329 449571.3956 488882.8348 496115.6242 140676.3205 149782.5507 172787.6944 567840.3576 546011.5124 554721.373 170532.6655 165181.7113 Puromycin 129689.275 94410.98501 130814.1851 132833.9104 134587.8004 172378.373 174115.5635 154734.3937 141675.0344 150029.7089 152590.0975 156400.4318 Pyridoxamine 1150166.56 1024988.41 1079672.371 1005792.625 1044329.01 1098444.189 1250314.401 1202706.304 1097744.479 1138300.295 1137686.566 1187249.77 Quinacrine 173820.5555 163728.877 149982.5169 166771.5655 161989.2311 167436.1231 173763.9045 170871.3496 171718.2427 173484.0977 174928.5518 180759.7401 Rescinnamine 1152546.039 477469.7838 583326.5734 509477.7662 1036834.574 1233762.076 1394247.119 662641.5252 621062.0279 565360.0198 1100325.093 1409230.47 Riboflavin 120785.1965 76860.75553 76596.02071 78293.05748 75179.68301 78289.86148 97867.06829 110284.5162 104151.0701 135184.2543 120457.3751 84434.2716 Rifamycin O 94508.42614 77085.17224 94621.62491 79357.19006 112742.5109 119022.0544 95120.39042 105966.383 90606.36281 90104.09333 88837.19818 129185.0044 Rifamycin W 114576.3783 114783.63 134973.4523 113951.3226 152133.2775 131284.5939 157092.1007 114114.3608 139862.2657 178305.0768 163498.4944 162549.6146 R-L3 119330.7942 147085.9557 128528.9431 161513.7621 155232.7063 121105.1494 127385.4171 159851.1472 137475.4165 142208.9913 154038.361 156181.4589 Roquefortine D 168003.4797 10679.95413 169232.7071 175652.1741 174041.6566 186027.9892 185972.3333 197566.5635 196850.1554 207051.8381 186468.5792 205747.4408 Roseoflavin 127201.8951 126580.3175 131535.9073 142643.3616 139908.6102 142849.4264 151987.2356 133794.9253 136821.1895 134017.1939 142827.7698 145715.8908 R-Soterenol 112986.8329 120224.5422 117189.9505 125666.0684 105930.9486 119255.5468 118187.7298 126035.9183 118710.1759 116140.4068 122907.3314 118037.0178 Rutaevin 142992.7411 80409.87644 137590.4648 107255.4876 92226.61309 136103.4436 100328.962 136970.1901 117341.7004 119647.5984 121281.7078 144035.7265 Ryanodine 132016.963 120101.3274 119892.4727 124101.4925 105113.7286 104931.4033 127707.5471 135304.7165 139909.0645 116623.5038 125017.6666 139729.1265 Sch 59884 64180.49702 75037.62602 46110.54169 46884.86875 72438.52754 67738.71518 81068.27541 69385.82366 64348.50994 55783.8924 71855.56378 85312.99755 Schizandrin C 131478.491 145371.9367 134360.8783 152233.6019 127531.5654 123869.3859 147465.9562 139307.2557 167098.6124 151492.3143 124846.5917 144687.383 Se-Adenosylselenomethionine 80310.1021 77303.60075 87390.83492 81102.23307 79489.64076 90966.17862 107867.8525 103224.2659 86607.31958 128039.7985 126364.6922 89077.93697 Secogalioside 100731.0059 96015.45283 97208.49797 96736.96355 145520.5431 101514.9651 109564.5705 134651.8935 152188.1085 116763.6663 106569.3932 154570.7262 Selagine 116580.4387 107064.2288 112573.5967 130870.9164 106023.5377 132185.1644 134416.2268 154892.7848 151150.3213 126080.3312 133347.7873 134397.9867 Seneciphylline 138197.7 106493.402 135252.2261 138311.3474 155585.8753 142653.0376 124881.4948 168613.3601 140890.9884 119596.5483 146730.4371 136835.3702 Senkirkine 266496.9501 315705.0162 325308.874 352272.9551 279208.328 300591.6513 316506.912 350330.0976 353509.7547 371482.1607 306760.4235 324159.0432 Serotonin 124900.6264 56338.14323 49792.3976 62581.72824 137398.8665 129229.1612 137362.3097 50287.08218 77218.3527 129104.5656 137606.344 153611.1688 S-Hexyl-glutathione 130463.433 170022.7006 147465.8245 147851.387 176737.0577 146081.3411 146353.0746 150898.8724 145140.0061 151145.4518 171717.9091 182136.8483 S-Inosyl-L-homocysteine 126872.5266 74958.68574 69434.96827 77531.8346 132933.124 128118.9591 151084.4869 130879.664 113993.8393 76358.87039 156062.712 130834.926 Sophoranone 256212.9628 250605.2801 248916.8065 82163.78 272177.171 276280.0742 294217.6239 100596.9083 298447.6812 98778.54004 292754.6268 315882.5512 Sphinganine 124665.3059 90468.45995 108829.1867 97012.76959 118812.3442 121440.7007 101889.6587 89003.5326 109222.923 109912.7587 107322.0877 152416.9787 Stearidonic acid 110030.2476 119770.4854 123003.5954 111442.1785 118232.1299 121386.6562 113679.5856 123209.8897 120369.5827 126076.7929 119057.8357 149022.6459 Steroid O-sulfate 100526.1952 99688.91804 99608.25436 108157.7712 105068.943 107673.358 103388.8733 141411.5443 133964.3752 133810.8017 111041.1072 113074.9873 Stigmatellin Y 141494.697 142021.7817 168063.6646 14340.86219 153380.8384 139725.1984 141350.072 160691.6985 23045.14467 14813.21941 19694.74388 177561.8335 Streptothricin F acid 413836.8022 633280.6296 541928.1763 653901.7918 700096.7713 627025.1042 465128.1964 603663.284 727605.3735 744035.7251 770079.0736 725802.6418 Stypandrol 76476.70755 98958.92455 78079.05569 73295.4275 128032.9344 84671.56642 80618.66471 79256.19928 106680.8614 124202.8307 136504.4219 111139.9013 Sulochrin 97110.43209 94628.85872 94756.56282 95519.40661 128205.5067 101741.2478 138876.4621 100802.5811 95912.14756 100305.8592 101028.5459 124452.1345 Sultopride 110938.8578 151615.1475 125418.0857 135214.5868 118676.1821 129983.1957 129826.3069 159435.9866 152532.615 143889.0591 126538.5035 132011.833 Synaptolepis factor K1 80799.65188 144964.9024 134992.2093 160784.1303 100982.9941 93618.16764 91595.42838 162304.8989 182476.719 170604.6243 106186.9786 120680.5164 Tamibarotene 247134.2958 150605.5997 107053.0524 121343.6738 215027.6951 261714.7641 275338.4486 163669.9534 128742.7363 153357.2258 286628.8786 286248.9632 Taxine A 222565.8771 231105.398 188539.8069 183314.8985 261535.4132 236162.0979 251451.5616 214573.8598 218213.151 211141.6992 278287.7041 313227.719 Terpendole I 149740.1135 135649.1971 135571.3168 143304.3387 131530.3397 163560.8852 154912.476 152259.9846 174290.9398 162913.9718 156795.4971 166728.4352 Testolate 123593.5233 132173.5598 100920.0382 129659.3476 146294.273 121655.5505 126541.1901 133024.2004 144440.2677 134587.9516 144091.0116 146387.1711 Testosterone glucuronide 190549.6535 171072.7034 161319.4383 167189.9361 178937.4152 192791.5459 190397.4862 193402.8421 192630.4455 200222.5528 210366.7907 207946.5796 Tetrabenazine 109077.3906 106771.7253 117450.2339 113134.2404 118411.0395 130241.3131 158448.5555 100469.8452 120818.2896 135266.8357 128523.5117 136183.7248 Thalassemine 117242.7169 134937.6167 144556.8762 144403.0826 135311.2164 130352.284 145396.8858 148775.9022 138567.9632 185119.0595 138120.8592 134027.786 Thalicsessine 87451.87322 128300.3641 102094.271 139256.7138 91934.86762 129807.3857 139163.5138 137508.1991 149046.4638 116522.6685 132916.9996 146499.8627 Thiethylperazine 103581.3621 100928.0168 149658.3048 122321.6025 130853.2168 137008.7208 134481.9345 127432.0209 153557.5255 132351.9697 143996.0152 129765.6655 Tirofiban 342941.4019 35559.79014 307250.8065 307563.0284 383090.8875 391383.3509 391809.9839 330186.6822 358746.0119 162605.9643 428685.6773 426497.8045 Toxyl angelate 126172.5969 123425.2545 132694.852 122468.325 135649.7793 128281.3772 124920.7474 136065.6087 135216.3349 132613.4604 132998.5416 151972.4481 Trandolaprilat 209981.9912 243991.6666 261204.0607 273151.5607 210517.5183 270366.246 244535.8865 276134.7353 295487.0119 292692.5346 243908.2653 257997.6766 trans-Cinnamate 127351.1216 214558.1734 120436.6774 167175.8961 199003.4886 212285.3995 129727.2123 204949.8759 185121.8218 215253.2711 241573.7203 235428.0827 Trimethaphan 126471.993 145150.5037 134102.5328 162745.2736 149291.8825 169835.3144 145396.6493 169001.8581 176853.5622 195758.9669 178759.2459 163776.1547 Trimethobenzamide 218499.6249 10439.43121 12737.55438 10812.43631 206560.6563 208950.8139 235180.4075 14225.93195 11670.45352 11364.75829 220894.6448 227701.7305 Trimetrexate 321094.2686 320221.7734 340827.9329 334422.3685 291466.6627 308607.2447 363934.572 361148.9697 360012.6996 345692.2539 293092.0437 390588.1671 Trypanothione 123921.2207 79397.75433 108755.0941 118351.0678 121555.6961 144830.8844 141892.8726 113846.2184 104647.7443 114005.6429 169296.8903 181991.685 Tubulysin A 129669.0639 122618.0187 141419.4726 125448.4129 131624.422 35694.89585 145034.5008 149459.0563 144570.8793 143636.4614 157782.2899 189156.9789 Uridine 188326.1848 189427.5978 197302.4718 201063.417 191799.3773 199021.6609 200686.9239 208000.7688 215563.1913 207131.5485 204009.8116 209691.5067 Valtratum 159598.7895 154853.7303 184375.9704 151076.2176 161663.7265 150269.6601 152137.3032 170876.2773 185354.6837 179926.5406 162839.3274 178325.824 Venlafaxine 93320.41657 86887.19594 112532.7337 105185.5349 96700.7085 103430.1139 101070.0736 104752.0804 106390.7997 119502.0374 114082.1879 110334.0081 Viguiestenin 211399.5503 226530.1468 231139.7771 231571.1025 186443.6676 217106.851 216690.4357 260152.2566 300844.7625 250979.2795 216096.3144 226894.9775 Virol B 115400.829 125865.2133 111788.0839 112052.7928 123911.6341 118556.3716 125690.3703 121741.7705 121269.4967 124714.5464 110489.7459 128314.4237 WIN I(S) 806077.6185 338147.9576 481271.7063 798452.8543 908041.3889 943376.8345 914907.2561 422372.12 845271.8252 707884.6675 988683.9236 1052421.344 Xylobiose 100783.1516 82475.55569 125781.518 132122.075 80485.07164 87188.3689 131355.5353 79097.75343 84057.18565 118490.845 134353.9268 151114.3735 YC 170 122061.2761 105624.8918 90045.7337 118115.411 157460.6804 135685.322 101256.6432 99542.65425 151647.3719 111061.616 143379.0727 155275.4711 Zeatin 203141.5735 575014.6479 618729.0459 568178.1671 163054.8081 184355.667 177673.7166 706623.197 622775.1806 650111.8034 200678.4583 188586.2178 Zingerone 90062.53454 97183.39668 113287.6227 121072.5519 88510.48998 127292.7887 123195.4768 120083.5246 110507.5308 136381.4751 121820.7542 112038.6861 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name (-)-Tylocrebrine (10S)-Juvenile hormone III acid diol (7R)-7-(4-Carboxybutanamido)cephalosporanate (9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoic acid (9Z,12Z)-(8R)-Hydroxyoctadeca-9,12-dienoic acid (Ac)2-L-Lys-D-Ala-D-Ala (R,S)-Tetrahydrobenzylisoquinoline (S)-Canadine (S)-N-Methylcanadine (S)-Norcoclaurine (S)-Scoulerine 1-(1-Oxopropyl)-1H-imidazole 1,2,3-Trihydroxybenzene 1,2-Diamino-4-nitrobenzene 1,2-Dihydrosantonin 1,2-Dihydrostilbene 1,5-Naphthalene diisocyanate 1,8-Diazacyclotetradecane-2,9-dione 10-Deacetylbaccatin III 12-Keto-leukotriene B4 12-OPDA 12-trans-Hydroxy juvenile hormone III 13-Deoxydaunorubicin 16alpha,17-Dihydroxypregn-4-ene-3,20-dione cyclic acetal with 2-furyl methyl ketone 16alpha-Hydroxydehydroepiandrosterone 17alpha-(N-Acetyl-D-glucosaminyl)-estradiol 3-D-glucuronoside 17beta-(1H-Imidazol-4-yl)androst-5-en-3beta-ol 1-Ethyl-2-benzimidazolinone 1-Hydroxypyrene 1-Naphthylacetylspermine 2-(Biaryl)carbapenems 2,2-Dimethyl-8-prenylchromene 6-carboxylic acid 2,3,5,6-Tetrachlorophenol 2,3-Dihydrothienamycin 2,3-Dinor-8-iso prostaglandin F2alpha 2,5-Dichloro-4-oxohex-2-enedioate 2,6-Diamino-7-hydroxy-azelaic acid 2-[(L-Alanin-3-ylcarbamoyl)methyl]-3-(2-aminoethylcarbamoyl)-2-hydroxypropanoate 2-[2-(4-Pyridinyl)-1-butenyl]phenol 21-Hydroxypregn-4-ene-3,20-dione hydrogen succinate 2-Acetamidofluorene 2-Hydroxyestrone 2-Methoxyestrone 3-glucuronide 2-Methyl-4-chlorophenoxybutyric acid 2'''-N-Acetyl-6'''-deamino-6'''-hydroxyparomomycin II 2-Naphthylamine 2-Quinolinecarboxylic acid 3-(O-Geranylgeranyl)-sn-glycerol 1-phosphate 3,3'-Dichloro-4,4'-diaminodiphenyl ether 3,3-Difluoro-17-methyl-5alpha-androstan-17beta-ol 3,5-Dinitro-L-tyrosine 3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate 3beta-Fluoroandrost-5-en-17beta-ol 3-Dehydroecdysone 3'-Demethylstaurosporine 3-Hydroxyhexobarbital 3-Hydroxykynurenamine 3-Indoleacetonitrile 3-Methyldioxyindole 3-Methyleneoxindole 3''-Oxogentamicin A2 4-(Hydroxylamino)-N,N-dimethylaniline 4,4'-Diapolycopen-4-al 4,4'-Diapolycopenedial 4,4-Difluoropregn-5-ene-3,20-dione 4,4-Disubstituted cyclohexenone 4,4'-Methylenediphenyl diisocyanate 4a-Hydroxytetrahydrobiopterin 4-Chloro-17alpha-methyl-17beta-hydroxy-4-androsten-3-one 4-Chloro-alpha-[4-[2-(diethylamino)ethoxy]phenyl]-alpha-phenylbenzeneethanol 4-Methylene-L-glutamine 4-Nitrophenyl-3-ketovalidamine 4-Phenethylphenol 5'-Deoxy-5-fluorocytidine 5-Fluorodeoxyuridine 5-Hydroxyindoleacetylglycine 5-Hydroxyindolepyruvate 5-Hydroxy-L-tryptophan 5-Methyltetrahydrofolate 5-Nitro-ortho-anisidine 5-O-Methylembelin 6-(2-Hydroxyethyl)-5,6-dihydrosanguinarine 6-Acetophenazine-1-carboxylic acid 6beta-Hydroxy-17beta-estradiol 6'''-Deamino-6'''-oxoparomomycin II 6-O-Methyldeacetylisoipecoside 6-Oxabicyclo[3.1.0]hexane-2-undecanoic acid methyl ester 7-Benzylidenenaltrexone 7-Mercaptoheptanoylthreonine 7-Methylguanosine 5'-phosphate 7-O-Acetylsalutaridinol 8-Deoxylactucin 9,10-Dihydroergocornine methanesulfonate Abyssinone V Actinidine Acutumidine Agrimophol Ailanthinone AK-toxin I Alantolactone Albafuran A Alizarin Allosamidine alpha-Amylcinnamaldehyde alpha-Eucaine alpha-Ionone alpha-Santonin Amabiline Amaryllisine Amastatin Amitraz Ammodendrine Amodiaquine AMPA Androst-4-ene-3beta,17beta-diol diacetate Angiotensin (5-7) Anhwiedelphinine Anisotropine methylbromide Antibiotic JI-20A Antioside Apigenin 7,4'-dimethyl ether Apoatropine Aprobarbital Arnebinol Arnebinone Asclepin Aspartame Aspidofractine Aspulvinone H Atalaphylline Atractyloside A Azatadine Azelastine Azlocillin Balofloxacin Belladine Benzamidine Benzo[b]fluorene Benzoyl cyanide beta-D-Galactosyl-beta-1,4-N-acetyl-D-glucosaminylglycopeptide beta-D-Glc-(1->4)-alpha-L-Rha-(1->3)-D-Glc Biliverdin Biotin Biotin sulfoxide Bitolterol Bixin Bluensomycin Boc-Asn-OPhNO2 BQ 123 Bremazocine Bruceantin Burseran Butabarbital Butenafine Buthionine sulfoximine Butorphanol C1'-C9-Glycosylated UWM6 Cannabisin C Carbetamide Caribine Carisoprodol Castanospermine Ceceline Celabenzine Cephalomannine Cerivastatin Cetraxate benzyl ester Chloramphenicol palmitate Chlorophyllide Chloroquine Chromafenozide Chrysene Cinchonine cis-3,4-Leucopelargonidin cis-N-Methyl-(S)-7,8,13,14-tetrahydroprotoberberine Clavamycin A Clavamycin F Clindamycin palmitate Clofibric acid CoA Cocaine Codeine-6-glucuronide Codeinone Codonocarpine Compound III(S) Compound IV Coniferin Convoline Cortisol 21-sulfate Cryogenine Cryptolepine Cryptopleurine Cucurbic acid Cucurbitacin B Cusparine Cyclamate Cyclo(L-Trp-L-Phe) Cyclo[(Z)-alpha,beta-didehydrophenylalanyl-L-leucyl] Cycloxydim Cycluron Cyphenothrin Cyproconazole Cys-Gly Dabigatran DAMGO Deacetylcolchicine Deacetylvindoline Magnoshinin Deamino-alpha-keto-demethylphosphinothricin Decaline Dehydrojuvabione Delavirdine delta-(L-2-Aminoadipyl)-L-cysteinyl-D-valine Deltaline Desacetoxyvindoline Dethiobiotin Devapamil Devazepide Dienestrol Diethylstilbestrol Diginatin Dihydroanhydropodorhizol Dihydroclavaminic acid Dimetacrine tartrate Dimethirimol Dinophysistoxin 1 Diphenoxylate Dodecanamide Dodemorph dTDP-4-acetamido-4,6-dideoxy-D-glucose Eicosanoyl-CoA Emetamine Endoxifen Epanolol Epoxypheophorbide a Ergosine Ethanolamine phosphate Ethylmorphine Etodolac Fenpropathrin Ferimzone Fetidine Fexofenadine Finaconitine Flavanone Flindersiachromone Fludrocortisone acetate Flumetover Flunisolide Fluocinonide Fluphenazine enanthate Fluxofenim FPL64176 Fulvine Gatifloxacin Geniposide pentaacetate Gentamicin A Gentamicin A2 Gibberellin A44 diacid Ginkgolide B Glepidotin B Glutathione Glycinoeclepin A GMP Gnididin Gymnodimine Hedamycin Hellebrigenin 3-acetate Hercynine Hetisine Hexadecasphinganine Humilixanthin Huratoxin Hydnocarpic acid Hydroxysenkirkine Hydroxyzine Hypercalin B Imazamox Imidaprilat Imipenem Imipramine hydrochloride Indole-3-acetaldoxime N-oxide Inflexin Iodoform Iopanoic acid Irbesartan Iriomoteolide 1a Isobrucein A Isodomedin Isolobinine Itaconyl-CoA Jadomycin A JSTX-3 Kikkanol A Kurarinol L-2-Aminoadipate Lacinilene C 7-methyl ether Lasiocarpine Laurenobiolide L-Dihydroanticapsin Lemobiline Lenacil Leucomycin A6 Leucomycin A7 Leu-Gly-Pro Leukotriene A4 Leukotriene D4 Leukotriene E4 L-Formylkynurenine L-Glutamate L-Kynurenine L-Methionine L-Methionine sulfoximine Loganin Lolitrem J Lomefloxacin Lomustine Loperamide Lophocerine Lovastatin L-Phenylalanine L-Tryptophan Lupinate Lycomarasmine B Maculosin Magnocurarine Mahanimbine Mascaroside Meclizine Mefenamic acid Megastachine Melatonin Melibiitol Melochinone Mequitazine Methaqualone Methdilazine Methohexital Methoprene Methyl 2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluate Methyl acetyl ricinoleate Metocurine Mevastatin Midodrine Morellin Morindaparvin A N-((R)-Pantothenoyl)-L-cysteine N-(L-Arginino)succinate N1,N5,N10-Triferuloyl spermidine N6'-Acetylkanamycin-B N-Acetoxy-4-aminobiphenyl N-Acetyl-D-tryptophan N-Acetylleucyl-leucyl-methioninal N-Acetylmethionine N-Acetylornithine N-Acetylphenylalanine beta-naphthyl ester N-Acetylpuromycin Nafcillin sodium Nafoxidine Naftifine hydrochloride Naproanilide Naproxen N-Benzoyl-D-arginine-4-nitroanilide N-Demethylansamitocin P-3 Neamine Nemorensine Neoquassin Neostigmine methylsulfate N-Glucosylnicotinate Nicotyrine Nigakihemiacetal A Nigakilactone E Nimodipine Nimustine hydrochloride N-Methyl-(R,S)-tetrahydrobenzylisoquinoline N-Methylanthranilamide N-Methylpelletierine N-Methyltryptamine N-Nitrosoguvacoline Norbormide N-Succinyl-LL-2,6-diaminoheptanedioate OA-6129 E Obliquine Oblongolide Olsalazine omega-Carboxy-N-acetyl-LTE4 O-Methylandrocymbine Osajin Osladin Osthol Oxandrolone Oxidized Renilla luciferin Oxyphencyclimine Paclitaxel Paliperidone Pantetheine Parsonsine Patellamide A p-Chloromercuribenzoate Pedilstatin Penbutolol Penicillin G Penitrem C Penitrem D Pentobarbital Phalloidin Phenylacetylglutamine Phenylacetylglycine dimethylamide Pheophorbide a Phospho-anandamide Phyllanthin Physostigmine Pilocarpine Plakortic acid Platensimycin Podocarpic acid Porphobilinogen Prednisolone tebutate Prenylated FMNH2 Prochlorperazine Promazine Pronetalol hydrochloride Propamocarb hydrochloride Propazine Prostaglandin B1 Prostaglandin F1alpha Prostaglandin F2alpha Prostaglandin H2 Pseudorhodomyrtoxin Psychosine sulfate Puromycin Pyridoxamine Quinacrine Rescinnamine Riboflavin Rifamycin O Rifamycin W R-L3 Roquefortine D Roseoflavin R-Soterenol Rutaevin Ryanodine Sch 59884 Schizandrin C Se-Adenosylselenomethionine Secogalioside Selagine Seneciphylline Senkirkine Serotonin S-Hexyl-glutathione S-Inosyl-L-homocysteine Sophoranone Sphinganine Stearidonic acid Steroid O-sulfate Stigmatellin Y Streptothricin F acid Stypandrol Sulochrin Sultopride Synaptolepis factor K1 Tamibarotene Taxine A Terpendole I Testolate Testosterone glucuronide Tetrabenazine Thalassemine Thalicsessine Thiethylperazine Tirofiban Toxyl angelate Trandolaprilat trans-Cinnamate Trimethaphan Trimethobenzamide Trimetrexate Trypanothione Tubulysin A Uridine Valtratum Venlafaxine Viguiestenin Virol B WIN I(S) Xylobiose YC 170 Zeatin Zingerone METABOLITES_END #END