#METABOLOMICS WORKBENCH kk1109_20250908_104559 DATATRACK_ID:6397 STUDY_ID:ST004200 ANALYSIS_ID:AN006985 PROJECT_ID:PR002649 VERSION 1 CREATED_ON September 17, 2025, 11:52 am #PROJECT PR:PROJECT_TITLE In vivo exposure of mixed microplastic particles in mice and its impacts on the PR:PROJECT_TITLE murine gut microbiome and metabolome PR:PROJECT_TYPE MS quantitative analysis PR:PROJECT_SUMMARY Microplastics (MPs) are emerging environmental contaminants due to increasing PR:PROJECT_SUMMARY global plastic production and waste. Microplastics, defined as plastic particles PR:PROJECT_SUMMARY less than 5 mm in diameter, are formed through degradation of larger plastics PR:PROJECT_SUMMARY via sunlight, weathering, and microbes. These plastic compounds are widely PR:PROJECT_SUMMARY detected in water, soil, food, as well as human stool and blood. The gut PR:PROJECT_SUMMARY microbiome, often referred to as our second genome, is important in human health PR:PROJECT_SUMMARY and is the primary point of contact for orally ingested microplastics. To PR:PROJECT_SUMMARY investigate the impact of ingested MPs on the gut microbiome and the metabolome, PR:PROJECT_SUMMARY 8-week-old male and female C57/BL6 mice were orally gavaged mixed plastic (5 PR:PROJECT_SUMMARY µm) exposure consisting of polystyrene, polyethylene, and the PR:PROJECT_SUMMARY biodegradable/biocompatible plastic, poly(lactic-co-glycolic acid), twice a week PR:PROJECT_SUMMARY for 4 weeks at 0, 2, or 4 mg/week (n = 8/group). Fecal pellets were collected PR:PROJECT_SUMMARY for bacterial DNA extraction and metagenomic shotgun sequencing, and serum was PR:PROJECT_SUMMARY subjected to targeted and untargeted metabolomics. A total of 1162 bacterial PR:PROJECT_SUMMARY species and 1205 metabolites were evaluated for downstream analysis. MPs PR:PROJECT_SUMMARY exposure resulted in significant sex-specific and dose-dependent changes to the PR:PROJECT_SUMMARY gut microbiome composition along with substantial regulation of predicted PR:PROJECT_SUMMARY metabolic pathways. Untargeted metabolomics in serum showed that a low MPs dose PR:PROJECT_SUMMARY displayed a more prominent effect on key metabolic pathways such as amino acid PR:PROJECT_SUMMARY metabolism, mitochondrial function, and inflammation. Additionally, PR:PROJECT_SUMMARY SCFA-targeted metabolomics showed significant changes in neuroprotective SCFAs PR:PROJECT_SUMMARY levels in both sexes. Our study demonstrates that microplastics dysregulate the PR:PROJECT_SUMMARY gut microbiome and serum metabolome, highlighting potential human disease risks. PR:INSTITUTE University of Washington PR:DEPARTMENT Environmental and Occupational Health Science PR:LABORATORY Cui Lab PR:LAST_NAME Kim PR:FIRST_NAME Kyle PR:ADDRESS 3150 Stephanie Loop Northeast, Lacey, Washington, 98516, USA PR:EMAIL kk1109@uw.edu PR:PHONE 3606883268 PR:FUNDING_SOURCE National Institute of Health (NIH), National Institute of Environmental Health PR:FUNDING_SOURCE Sciences (NIEHS) #STUDY ST:STUDY_TITLE untargeted metabolomics in serum of microplastics exposed mice - Untargeted ST:STUDY_TITLE LC/MS ST:STUDY_TYPE in vivo ST:STUDY_SUMMARY To investigate the impact of ingested MPs on the gut microbiome and the ST:STUDY_SUMMARY metabolome, 8-week-old male and female C57/BL6 mice were orally gavaged mixed ST:STUDY_SUMMARY plastic (5 µm) exposure consisting of polystyrene, polyethylene, and the ST:STUDY_SUMMARY biodegradable/biocompatible plastic, poly(lactic-co-glycolic acid), twice a week ST:STUDY_SUMMARY for 4 weeks at 0, 2, or 4 mg/week (n = 8/group). Fecal pellets were collected ST:STUDY_SUMMARY for bacterial DNA extraction and metagenomic shotgun sequencing, and serum was ST:STUDY_SUMMARY subjected to targeted and untargeted metabolomics. A total of 1162 bacterial ST:STUDY_SUMMARY species and 1205 metabolites were evaluated for downstream analysis. ST:INSTITUTE University of Washington ST:DEPARTMENT Environmental and Occupational Health Science ST:LABORATORY Cui Lab ST:LAST_NAME Kim ST:FIRST_NAME Kyle ST:ADDRESS 3150 Stephanie Loop Northeast ST:EMAIL kk1109@uw.edu ST:PHONE 3606883268 ST:NUM_GROUPS 6 ST:TOTAL_SUBJECTS 24 ST:NUM_MALES 12 ST:NUM_FEMALES 12 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:AGE_OR_AGE_RANGE 8-12 weeks SU:GENDER Male and female SU:ANIMAL_ANIMAL_SUPPLIER Taconic Biosciences SU:ANIMAL_HOUSING Temperature (20–24°C) and humidity (30%–60%) SU:ANIMAL_LIGHT_CYCLE 12-h light/dark cycle SU:ANIMAL_FEED ad libitum SU:ANIMAL_WATER ad libitum SU:SPECIES_GROUP C57BL/6 #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 - FLOW1 Sample source:Serum | Sex:Female | Treatment:Low_MPs RAW_FILE_NAME(Raw file name)=pos_Serum_1.RAW; RAW_FILE_NAME(Raw file 2 name)=neg_Serum_1.RAW SUBJECT_SAMPLE_FACTORS - FLOW2 Sample source:Serum | Sex:Female | Treatment:Low_MPs RAW_FILE_NAME(Raw file name)=pos_Serum_2.RAW; RAW_FILE_NAME(Raw file 2 name)=neg_Serum_2.RAW SUBJECT_SAMPLE_FACTORS - FLOW3 Sample source:Serum | Sex:Female | Treatment:Low_MPs RAW_FILE_NAME(Raw file name)=pos_Serum_3.RAW; RAW_FILE_NAME(Raw file 2 name)=neg_Serum_3.RAW SUBJECT_SAMPLE_FACTORS - FLOW4 Sample source:Serum | Sex:Female | Treatment:Low_MPs RAW_FILE_NAME(Raw file name)=pos_Serum_4.RAW; RAW_FILE_NAME(Raw file 2 name)=neg_Serum_4.RAW SUBJECT_SAMPLE_FACTORS - MLOW1 Sample source:Serum | Sex:Male | Treatment:Low_MPs RAW_FILE_NAME(Raw file name)=pos_Serum_5.RAW; RAW_FILE_NAME(Raw file 2 name)=neg_Serum_5.RAW SUBJECT_SAMPLE_FACTORS - MLOW2 Sample source:Serum | Sex:Male | Treatment:Low_MPs RAW_FILE_NAME(Raw file name)=pos_Serum_6.RAW; RAW_FILE_NAME(Raw file 2 name)=neg_Serum_6.RAW SUBJECT_SAMPLE_FACTORS - MLOW3 Sample source:Serum | Sex:Male | Treatment:Low_MPs RAW_FILE_NAME(Raw file name)=pos_Serum_7.RAW; RAW_FILE_NAME(Raw file 2 name)=neg_Serum_7.RAW SUBJECT_SAMPLE_FACTORS - MLOW4 Sample source:Serum | Sex:Male | Treatment:Low_MPs RAW_FILE_NAME(Raw file name)=pos_Serum_8.RAW; RAW_FILE_NAME(Raw file 2 name)=neg_Serum_8.RAW SUBJECT_SAMPLE_FACTORS - FHIGH1 Sample source:Serum | Sex:Female | Treatment:High_MPs RAW_FILE_NAME(Raw file name)=pos_Serum_9.RAW; RAW_FILE_NAME(Raw file 2 name)=neg_Serum_9.RAW SUBJECT_SAMPLE_FACTORS - FHIGH2 Sample source:Serum | Sex:Female | Treatment:High_MPs RAW_FILE_NAME(Raw file name)=pos_Serum_10.RAW; RAW_FILE_NAME(Raw file 2 name)=neg_Serum_10.RAW SUBJECT_SAMPLE_FACTORS - FHIGH3 Sample source:Serum | Sex:Female | Treatment:High_MPs RAW_FILE_NAME(Raw file name)=pos_Serum_11.RAW; RAW_FILE_NAME(Raw file 2 name)=neg_Serum_11.RAW SUBJECT_SAMPLE_FACTORS - FHIGH4 Sample source:Serum | Sex:Female | Treatment:High_MPs RAW_FILE_NAME(Raw file name)=pos_Serum_12.RAW; RAW_FILE_NAME(Raw file 2 name)=neg_Serum_12.RAW SUBJECT_SAMPLE_FACTORS - MHIGH1 Sample source:Serum | Sex:Male | Treatment:High_MPs RAW_FILE_NAME(Raw file name)=pos_Serum_13.RAW; RAW_FILE_NAME(Raw file 2 name)=neg_Serum_13.RAW SUBJECT_SAMPLE_FACTORS - MHIGH2 Sample source:Serum | Sex:Male | Treatment:High_MPs RAW_FILE_NAME(Raw file name)=pos_Serum_14.RAW; RAW_FILE_NAME(Raw file 2 name)=neg_Serum_14.RAW SUBJECT_SAMPLE_FACTORS - MHIGH3 Sample source:Serum | Sex:Male | Treatment:High_MPs RAW_FILE_NAME(Raw file name)=pos_Serum_15.RAW; RAW_FILE_NAME(Raw file 2 name)=neg_Serum_15.RAW SUBJECT_SAMPLE_FACTORS - MHIGH4 Sample source:Serum | Sex:Male | Treatment:High_MPs RAW_FILE_NAME(Raw file name)=pos_Serum_16.RAW; RAW_FILE_NAME(Raw file 2 name)=neg_Serum_16.RAW SUBJECT_SAMPLE_FACTORS - FCTRL1 Sample source:Serum | Sex:Female | Treatment:Control RAW_FILE_NAME(Raw file name)=pos_Serum_17.RAW; RAW_FILE_NAME(Raw file 2 name)=neg_Serum_17.RAW SUBJECT_SAMPLE_FACTORS - FCTRL2 Sample source:Serum | Sex:Female | Treatment:Control RAW_FILE_NAME(Raw file name)=pos_Serum_18.RAW; RAW_FILE_NAME(Raw file 2 name)=neg_Serum_18.RAW SUBJECT_SAMPLE_FACTORS - FCTRL3 Sample source:Serum | Sex:Female | Treatment:Control RAW_FILE_NAME(Raw file name)=pos_Serum_19.RAW; RAW_FILE_NAME(Raw file 2 name)=neg_Serum_19.RAW SUBJECT_SAMPLE_FACTORS - FCTRL4 Sample source:Serum | Sex:Female | Treatment:Control RAW_FILE_NAME(Raw file name)=pos_Serum_20.RAW; RAW_FILE_NAME(Raw file 2 name)=neg_Serum_20.RAW SUBJECT_SAMPLE_FACTORS - MCTRL1 Sample source:Serum | Sex:Male | Treatment:Control RAW_FILE_NAME(Raw file name)=pos_Serum_21.RAW; RAW_FILE_NAME(Raw file 2 name)=neg_Serum_21.RAW SUBJECT_SAMPLE_FACTORS - MCTRL2 Sample source:Serum | Sex:Male | Treatment:Control RAW_FILE_NAME(Raw file name)=pos_Serum_22.RAW; RAW_FILE_NAME(Raw file 2 name)=neg_Serum_22.RAW SUBJECT_SAMPLE_FACTORS - MCTRL3 Sample source:Serum | Sex:Male | Treatment:Control RAW_FILE_NAME(Raw file name)=pos_Serum_23.RAW; RAW_FILE_NAME(Raw file 2 name)=neg_Serum_23.RAW SUBJECT_SAMPLE_FACTORS - MCTRL4 Sample source:Serum | Sex:Male | Treatment:Control RAW_FILE_NAME(Raw file name)=pos_Serum_24.RAW; RAW_FILE_NAME(Raw file 2 name)=neg_Serum_24.RAW SUBJECT_SAMPLE_FACTORS - blank_1 Sample source:Serum | Sex:NA | Treatment:Blank RAW_FILE_NAME(Raw file name)=pos_blank1.RAW; RAW_FILE_NAME(Raw file 2 name)=neg_blank1.RAW SUBJECT_SAMPLE_FACTORS - blank_2 Sample source:Serum | Sex:NA | Treatment:Blank RAW_FILE_NAME(Raw file name)=pos_blank2.RAW; RAW_FILE_NAME(Raw file 2 name)=neg_blank2.RAW SUBJECT_SAMPLE_FACTORS - Serum_QC_1 Sample source:Serum | Sex:NA | Treatment:QC RAW_FILE_NAME(Raw file name)=pos_Serum_QC_1.RAW; RAW_FILE_NAME(Raw file 2 name)=neg_Serum_QC_1.RAW SUBJECT_SAMPLE_FACTORS - Serum_QC_2 Sample source:Serum | Sex:NA | Treatment:QC RAW_FILE_NAME(Raw file name)=pos_Serum_QC_2.RAW; RAW_FILE_NAME(Raw file 2 name)=neg_Serum_QC_2.RAW SUBJECT_SAMPLE_FACTORS - Serum_QC_3 Sample source:Serum | Sex:NA | Treatment:QC RAW_FILE_NAME(Raw file name)=pos_Serum_QC_3.RAW; RAW_FILE_NAME(Raw file 2 name)=neg_Serum_QC_3.RAW SUBJECT_SAMPLE_FACTORS - Serum_QC_4 Sample source:Serum | Sex:NA | Treatment:QC RAW_FILE_NAME(Raw file name)=pos_Serum_QC_4.RAW; RAW_FILE_NAME(Raw file 2 name)=neg_Serum_QC_4.RAW #COLLECTION CO:COLLECTION_SUMMARY Blood was collected via cardiac puncture and samples were spun and separated for CO:COLLECTION_SUMMARY serum. Frozen serum samples were first thawed overnight under 4oC, and 50 μL of CO:COLLECTION_SUMMARY each sample was placed in a 2 mL Eppendorf vial prior to metabolomic analysis CO:SAMPLE_TYPE Blood (serum) #TREATMENT TR:TREATMENT_SUMMARY 8-week-old male and female C57/BL6 mice were orally gavaged mixed plastic (5 TR:TREATMENT_SUMMARY µm) exposure consisting of polystyrene, polyethylene, and the TR:TREATMENT_SUMMARY biodegradable/biocompatible plastic, poly(lactic-co-glycolic acid), twice a week TR:TREATMENT_SUMMARY for 4 weeks at 0, 2, or 4 mg/week (n = 8/group). TR:TREATMENT in vivo oral ingestion TR:TREATMENT_COMPOUND mixed microplastics (polystyrene, polyethylene, poly lactic-co glycolic acid) TR:TREATMENT_ROUTE gastric oral gavage TR:TREATMENT_DOSE 0mg/wk, 2mg/wk, 4mg/wk TR:TREATMENT_DOSEVOLUME 100 ul of 10mg/ml twice a week for 2mg/wk and 200ul of 10mg/ml twice a week for TR:TREATMENT_DOSEVOLUME 4mg/wk TR:TREATMENT_DOSEDURATION 4 weeks TR:TREATMENT_VEHICLE water #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Frozen serum samples were first thawed overnight under 4oC, and 50 μL of each SP:SAMPLEPREP_SUMMARY sample was placed in a 2 mL Eppendorf vial. The initial step for protein SP:SAMPLEPREP_SUMMARY precipitation and metabolite extraction was performed by adding 500 μL MeOH and SP:SAMPLEPREP_SUMMARY 50 μL internal standard solution (containing 1,810.5 μM 13C3-lactate and 142 SP:SAMPLEPREP_SUMMARY μM 13C5-glutamic acid). The mixture was then vortexed for 10 s and stored at SP:SAMPLEPREP_SUMMARY -20oC for 30 min, followed by centrifugation at 14,000 RPM for 10 min at 4° C. SP:SAMPLEPREP_SUMMARY The supernatants (450 μL) were collected into a new Eppendorf vial and dried SP:SAMPLEPREP_SUMMARY using a CentriVap Concentrator (Labconco, Fort Scott, KS). The dried samples SP:SAMPLEPREP_SUMMARY were reconstituted in 150 μL of 40% PBS/60% ACN. A pooled sample, which was a SP:SAMPLEPREP_SUMMARY mixture of all plasma samples was used as the quality-control (QC) sample. SP:SAMPLEPREP_SUMMARY Briefly, all LC-MS experiments were performed on a Thermo Vanquish UPLC-Exploris SP:SAMPLEPREP_SUMMARY 240 Orbitrap MS instrument (Waltham, MA). Each sample was injected twice, 10 µL SP:SAMPLEPREP_SUMMARY for analysis using negative ionization mode and 4 µL for analysis using SP:SAMPLEPREP_SUMMARY positive ionization mode. Both chromatographic separations were performed in SP:SAMPLEPREP_SUMMARY hydrophilic interaction chromatography (HILIC) mode on a Waters XBridge BEH SP:SAMPLEPREP_SUMMARY Amide column (150 x 2.1 mm, 2.5 µm particle size, Waters Corporation, Milford, SP:SAMPLEPREP_SUMMARY MA). The flow rate was 0.3 mL/min, the auto-sampler temperature was kept at 4 SP:SAMPLEPREP_SUMMARY ̊C, and the column compartment was set at 40 ̊C. The mobile phase was composed SP:SAMPLEPREP_SUMMARY of Solvents A (10 mM ammonium acetate, 10 mM ammonium hydroxide in 95% H2O/5% SP:SAMPLEPREP_SUMMARY ACN) and B (10 mM ammonium acetate, 10 mM ammonium hydroxide in 95% ACN/5% H2O). SP:SAMPLEPREP_SUMMARY After the initial 1 min isocratic elution of 90% B, the percentage of Solvent B SP:SAMPLEPREP_SUMMARY decreased to 40% at t=11 min. The composition of Solvent B maintained at 40% for SP:SAMPLEPREP_SUMMARY 4 min (t=15 min), and then the percentage of B gradually went back to 90%, to SP:SAMPLEPREP_SUMMARY prepare for the next injection. Using a mass spectrometer equipped with an SP:SAMPLEPREP_SUMMARY electrospray ionization (ESI) source, we will collect untargeted data from 70 to SP:SAMPLEPREP_SUMMARY 1050 m/z. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY The untargeted LC-MS metabolomics method used here was modeled after that CH:CHROMATOGRAPHY_SUMMARY developed and used in a growing number of studies (Gu et al. 2015; Wei et al. CH:CHROMATOGRAPHY_SUMMARY 2021; Jin et al. 2023; Mohr et al. 2024; Scieszka et al. 2023; Kim et al. 2023; CH:CHROMATOGRAPHY_SUMMARY Garcia et al. 2024). Briefly, all LC-MS experiments were performed on a Thermo CH:CHROMATOGRAPHY_SUMMARY Vanquish UPLC-Exploris 240 Orbitrap MS instrument (Waltham, MA). Each sample was CH:CHROMATOGRAPHY_SUMMARY injected twice, 10 µL for analysis using negative ionization mode and 4 µL for CH:CHROMATOGRAPHY_SUMMARY analysis using positive ionization mode. Both chromatographic separations were CH:CHROMATOGRAPHY_SUMMARY performed in hydrophilic interaction chromatography (HILIC) mode on a Waters CH:CHROMATOGRAPHY_SUMMARY XBridge BEH Amide column (150 x 2.1 mm, 2.5 µm particle size, Waters CH:CHROMATOGRAPHY_SUMMARY Corporation, Milford, MA). The flow rate was 0.3 mL/min, the auto-sampler CH:CHROMATOGRAPHY_SUMMARY temperature was kept at 4 ̊C, and the column compartment was set at 40 ̊C. The CH:CHROMATOGRAPHY_SUMMARY mobile phase was composed of Solvents A (10 mM ammonium acetate, 10 mM ammonium CH:CHROMATOGRAPHY_SUMMARY hydroxide in 95% H2O/5% ACN) and B (10 mM ammonium acetate, 10 mM ammonium CH:CHROMATOGRAPHY_SUMMARY hydroxide in 95% ACN/5% H2O). After the initial 1 min isocratic elution of 90% CH:CHROMATOGRAPHY_SUMMARY B, the percentage of Solvent B decreased to 40% at t=11 min. The composition of CH:CHROMATOGRAPHY_SUMMARY Solvent B maintained at 40% for 4 min (t=15 min), and then the percentage of B CH:CHROMATOGRAPHY_SUMMARY gradually went back to 90%, to prepare for the next injection. Using a mass CH:CHROMATOGRAPHY_SUMMARY spectrometer equipped with an electrospray ionization (ESI) source, we will CH:CHROMATOGRAPHY_SUMMARY collect untargeted data from 70 to 1050 m/z. CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME XBridge BEH Amide (150 x 2.1 mm, 2.5 um) CH:SOLVENT_A 95% water/5% acetonitrile; 10 mM ammonium acetate; 10 mM ammonium hydroxide CH:SOLVENT_B 95% acetonitrile/5% water; 10 mM ammonium acetate; 10 mM ammonium hydroxide CH:FLOW_GRADIENT After the initial 1 min isocratic elution of 90% B, the percentage of Solvent B CH:FLOW_GRADIENT decreased to 40% at t=11 min. The composition of Solvent B maintained at 40% for CH:FLOW_GRADIENT 4 min (t=15 min), and then the percentage of B gradually went back to 90%, to CH:FLOW_GRADIENT prepare for the next injection CH:FLOW_RATE 0.3 mL/min CH:COLUMN_TEMPERATURE 40 ̊C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Vanquish UPLC-Exploris 240 Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS To identify peaks from the MS spectra, we made extensive use of the in-house MS:MS_COMMENTS chemical standards (~300 aqueous metabolites), and in addition, we searched the MS:MS_COMMENTS resulting MS spectra against the HMDB library, Lipidmap database, METLIN MS:MS_COMMENTS database, as well as commercial databases including mzCloud, Metabolika, and MS:MS_COMMENTS ChemSpider. To ensure accurate peak detection, a threshold of 100,000 was set, MS:MS_COMMENTS and the mass accuracy limit was set to 5 ppm. Identifications and annotations MS:MS_COMMENTS used available data for retention time (RT), exact mass (MS), MS/MS MS:MS_COMMENTS fragmentation pattern, and isotopic pattern. We used the Thermo Compound MS:MS_COMMENTS Discoverer 3.3 software for aqueous metabolomics data processing. The untargeted MS:MS_COMMENTS data were processed by the software for peak picking, alignment, and MS:MS_COMMENTS normalization. To improve rigor, only the signals/peaks with CV < 20% across MS:MS_COMMENTS quality control (QC) pools, and the signals showing up in >80% of all the MS:MS_COMMENTS samples were included for further analysis. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Relative abundance MS_METABOLITE_DATA_START Samples FLOW1 FLOW2 FLOW3 FLOW4 MLOW1 MLOW2 MLOW3 MLOW4 FHIGH1 FHIGH2 FHIGH3 FHIGH4 MHIGH1 MHIGH2 MHIGH3 MHIGH4 FCTRL1 FCTRL2 FCTRL3 FCTRL4 MCTRL1 MCTRL2 MCTRL3 MCTRL4 blank_1 blank_2 Serum_QC_1 Serum_QC_2 Serum_QC_3 Serum_QC_4 Factors Sample source:Serum | Sex:Female | Treatment:Low_MPs Sample source:Serum | Sex:Female | Treatment:Low_MPs Sample source:Serum | Sex:Female | Treatment:Low_MPs Sample source:Serum | Sex:Female | Treatment:Low_MPs Sample source:Serum | Sex:Male | Treatment:Low_MPs Sample source:Serum | Sex:Male | Treatment:Low_MPs Sample source:Serum | Sex:Male | Treatment:Low_MPs Sample source:Serum | Sex:Male | Treatment:Low_MPs Sample source:Serum | Sex:Female | Treatment:High_MPs Sample source:Serum | Sex:Female | Treatment:High_MPs Sample source:Serum | Sex:Female | Treatment:High_MPs Sample source:Serum | Sex:Female | Treatment:High_MPs Sample source:Serum | Sex:Male | Treatment:High_MPs Sample source:Serum | Sex:Male | Treatment:High_MPs Sample source:Serum | Sex:Male | Treatment:High_MPs Sample source:Serum | Sex:Male | Treatment:High_MPs Sample source:Serum | Sex:Female | Treatment:Control Sample source:Serum | Sex:Female | Treatment:Control Sample source:Serum | Sex:Female | Treatment:Control Sample source:Serum | Sex:Female | Treatment:Control Sample source:Serum | Sex:Male | Treatment:Control Sample source:Serum | Sex:Male | Treatment:Control Sample source:Serum | Sex:Male | Treatment:Control Sample source:Serum | Sex:Male | Treatment:Control Sample source:Serum | Sex:NA | Treatment:Blank Sample source:Serum | Sex:NA | Treatment:Blank Sample source:Serum | Sex:NA | Treatment:QC Sample source:Serum | Sex:NA | Treatment:QC Sample source:Serum | Sex:NA | Treatment:QC Sample source:Serum | Sex:NA | Treatment:QC .alpha.-Aminoadipic acid 1151245.486 2342047.002 1688438.598 724362.2255 3190800.636 2582184.599 2460576.27 1571056.043 2244067.493 2227367.439 2179382.777 2530948.034 2296225.98 2261722.352 1823933.178 2700057.653 1829119.997 2215928.64 2280965.16 308635.9914 2811083.986 3443957.369 3457878.981 4981029.667 4518.362456 4631.501827 1737766.319 1895068.754 2006268.31 2085965.135 .alpha.-Aminoadipic acid 2 925488.6193 1171191.491 1791369.056 1370954.388 834514.9176 387862.6669 1388891.253 691182.3875 683716.3136 521070.3229 760787.8161 509604.9837 324402.2553 741663.8006 581210.1417 401349.676 560842.6732 440483.0802 601126.0846 483341.4863 359920.7978 550348.7045 364792.422 351572.9941 969.1522847 738.0657842 477523.473 465126.3988 642549.6807 560472.2233 .ALPHA.-TOCOPHERONIC ACID 112585.762 115120.1386 158821.5395 253060.4975 43135.58759 232464.6841 264490.1841 622966.5943 48812.75359 88169.5499 58397.40563 53621.2679 45740.92583 244954.5017 202974.3602 138310.6442 347190.7382 334915.0412 230528.6503 216593.3196 53050.72361 52491.58364 51027.75497 175223.0926 21043.24313 17836.92506 123813.4096 191777.731 166536.0815 134918.1724 .beta.-Alanine 1583396.329 1693944.81 2056131.242 2236929.009 1163410.641 1442708.8 1239416.292 1663769.453 1554626.461 1443723.277 1697167.492 1212300.101 1009531.67 1066272.536 917463.1148 913046.6108 649634.8354 1033521.259 1056450.494 1559465.055 1224968.411 1269930.15 1694856.24 1359845.328 45761.09875 51402.13754 1304136.771 1397260.377 1390334.234 1308060.495 .beta.-Alanine 2 4385802.377 4737841.159 5473078.956 5379435.703 5143126.425 6631153.45 5815955.514 5919283.824 6358989.541 6458815.169 7139069.18 4042816.457 3738310.039 3480718.656 3525082.75 4473512.315 3474157.269 3807207.616 3399013.788 4529849.397 4090335.529 3867634.862 3174191.535 5791262.422 4728.715642 4121.902149 3253923.682 3434759.79 3595868.784 3549896.863 .beta.-Alanine 3 1154017.137 1775657.268 2023570.056 1681530.726 1972829.433 2281911.427 2328892.242 1895428.208 1772912.737 1692302.215 1219325.714 1230744.766 1229259.427 1384993.631 1407721.932 1158521.322 610339.0076 1099312.686 975959.4714 2829709.453 1491935.641 1863740.816 1647189.82 2290647.193 3513.711122 3638.683273 1706373.702 1720965.752 1838157.117 1911324.733 (-)-Andrographolide 253146.7776 232167.0236 219691.0527 470650.4687 343147.949 226112.4048 262916.0209 213397.7027 250176.2938 227091.4864 232067.2348 367144.0033 305797.7695 215364.0813 278484.3655 284962.3715 224112.7864 208381.313 229133.928 214750.9627 246380.2171 284582.5041 257430.0309 234160.2384 25588.9389 27750.87285 246073.7128 277115.1874 263633.912 295473.3761 (-)-Camphanic acid 514763.8931 407481.818 408846.5553 290207.6536 684298.5355 513503.5033 504664.4993 1003596.822 434208.468 651446.8359 892092.3333 459103.6004 491489.2869 575026.7465 467499.0245 434214.2017 519555.9112 520460.0727 365894.1734 265025.5438 626438.9758 416532.8322 407679.8159 342044.6332 1600.855106 1425.473976 437460.0716 491509.7219 473394.2701 482269.3317 (-)-Lupinine 269237.5086 329994.7932 259731.3182 199558.4701 260701.4727 291171.4438 270335.391 136134.9624 94209.21654 235141.4396 175383.5752 183287.8535 257862.9881 280194.637 267307.2258 279285.2574 288922.1702 193285.836 315757.5177 283012.4189 346411.8129 296190.3419 311140.1731 174875.0983 6121.946471 6942.189836 325896.1962 229620.5532 370145.6406 292952.1443 (-)-Spiculisporic acid 387736.5487 329525.4422 342513.025 299038.2619 552264.9424 337143.9227 335997.7278 672840.951 242725.2093 422490.5397 584220.9554 231823.2924 255510.9652 340527.7699 282211.0573 270705.6503 189898.7994 202823.6547 136507.2383 93244.61886 298446.7246 236011.7335 161397.8991 155470.1087 17249.84006 5483.853868 276312.0838 261034.5211 267785.6741 277865.0351 (.+/-.)-Mellein 139456.7917 121260.3455 115731.5524 63420.51501 208445.1841 146310.091 121733.3636 288839.6262 128245.403 173406.5648 263309.3356 107286.7528 143104.0357 167099.054 137358.459 99169.90667 142303.141 155678.7527 99347.36943 45550.70477 183138.3353 115565.5234 95256.66802 86976.02202 1596.868586 1677.235089 111048.4075 131434.6709 135766.9832 134698.0138 ({5-[(2S)-2-Carboxy-2-(trimethylammonio)ethyl]-1H-imidazol-2-yl}sulfanyl)oxidanide 3021009.814 2769288.107 2903443.745 2904527.73 3631941.464 3347029.019 3218462.581 4033457.621 3331697.134 2687061.375 3864854.09 3008702.808 4461824.374 3563609.849 3400877.015 3454953.659 3233528.825 2901571.03 3465358.301 2787215.185 3942888.406 3116846.256 2723188.804 3189238.425 14379.86294 15179.65657 2680872.007 2838649.477 3019420.688 2822918.648 (+)-10-Deoxymethynolide 233060.0448 271796.354 308620.2339 656628.496 1787961.485 2279470.668 2064438.147 2096932.272 290989.0124 286755.6724 302530.633 239886.8189 1806721.828 1724194.905 2292848.138 2041042.99 193968.8997 215034.746 251094.82 71532.87984 1634992.363 1757392.242 1632180.919 2254693.761 5718.116595 4135.272139 984933.3784 999734.6946 999208.9163 1043940.057 (+)-calycanthidine 319241.4034 326861.1124 337042.7032 175045.9037 322850.7732 395044.4583 424606.9336 467594.874 269055.2062 268518.7587 401047.1594 887190.6579 246961.7572 344400.5659 372235.1635 365843.3009 265960.8552 217914.5999 263936.3548 274219.8266 369129.422 351249.0969 307409.0211 315691.4523 3946.117915 3960.157221 202103.8385 223410.4432 345816.3407 363372.6258 (+)-castanospermine 337918.7721 491159.2221 626651.3722 300441.5867 475780.8516 155221.3542 371547.3184 196754.2125 432759.3184 499461.1837 387496.7493 326645.6863 166754.6606 281170.6916 220654.8742 299281.2538 143961.3426 169552.0348 187143.2236 113978.4773 247624.7573 257742.137 256380.8454 478005.1772 1971.780706 1913.000697 267001.8461 280966.717 276787.9414 292521.2664 (+)-Goniothalesdiol 257659.6971 269181.0256 262716.0487 311860.3945 154775.2411 177525.1952 162195.7159 217000.4433 204323.8236 224994.5742 169850.7572 194652.9892 214610.0976 170458.782 194778.092 216123.4958 151471.2584 197336.1036 191213.6167 117645.4158 181610.0599 167474.7569 142018.6575 246240.3422 30198.8843 33484.26198 208346.2558 208738.9046 217037.7553 214817.4079 (+/-)-Camphoric acid 1425695.483 1927049.423 2412086.787 1603869.434 811221.1139 758240.9803 889022.1538 724511.3768 1708644.748 1167920.736 987383.4835 1146768.046 570831.0766 539997.7576 546960.6569 507311.3529 904703.3353 884454.581 1102632.701 857654.8654 483799.2128 638095.8408 431273.9489 545047.2698 11228.59779 5081.389583 872539.4865 858959.4232 883624.0787 902440.822 (+/-)9-HpODE 2333401.96 3018220.38 2719783.339 3990542.376 3485052.534 3237559.881 2581921.579 2291376.392 2403934.527 2215115.295 2971871.228 4194644.779 2570786.452 1878425.526 2289563 2349581.96 1256220.248 1484395.61 1916303.274 663634.6125 3666991.443 2905774.093 2285022.68 2778755.097 89916.23017 83292.41537 2292052.008 2343008.916 2454235.115 2454060.634 (±)-Malic Acid 339068.5864 445209.1467 843545.2716 411419.8304 472472.8807 208985.3079 361696.7767 114435.8816 170122.0371 284027.5228 476277.4959 156134.9455 123000.5396 147460.5722 83953.07269 104126.9491 41999.84509 206793.7216 316529.484 37868.48673 83063.78278 118649.9006 93474.2904 339621.7242 9002.65775 8167.548314 244547.306 252922.3702 225825.7513 186036.7327 (_)-trans-Methyl dihydrojasmonate 380430.1078 243662.4522 785872.5571 695532.4482 49534.48969 62741.14128 64390.39629 51029.28444 466074.5932 193236.9098 125265.2844 198459.5422 41012.30389 26747.22861 44623.31242 49885.74437 123689.2501 104278.9582 129959.2234 194393.3747 25405.14345 65244.96375 37949.91258 46717.94967 2305.32069 1878.087136 151371.3225 151061.4303 151217.466 140385.5991 "(10E,12E,23E,47E)-14,18,19,22,31,33,40,41-Octahydroxy-2,11,23,47,50-pentamethyl-35-methylene-27-oxo-26,53,54,55-tetraoxa-6-azaheptacyclo[23.21.5.1~3,45~.1~17,21~.1~29,32~.1~39,43~.0~2,7~]pentapentaconta-6,10,12,23,45,47-hexaen-30-yl hydrogen sulfate" 166162.2702 210707.8994 193579.1695 52479.93796 52548.2124 25216.14939 86204.0309 132884.1258 22247.07741 118070.0687 191849.426 225322.1553 25848.46642 22354.35239 31759.85067 21921.89134 46147.0969 55938.30331 40975.4904 14808.67389 25296.92381 90089.91614 50014.30899 79530.77556 2636.42799 2619.514889 78800.05155 57871.05074 99458.68392 79054.59684 "(10E,15Z)-9,12,13-Trihydroxy-10,15-octadecadienoic acid" 204103.8046 206589.892 234413.6734 782198.1565 364913.2118 432385.7902 322423.901 333030.4004 206804.5828 210008.2251 223257.2806 360232.5676 332118.0771 287261.8216 352351.1305 398729.6034 159485.5179 146492.3 178976.8249 92040.77244 387822.8633 311561.6386 320746.1215 406292.9064 38875.25014 31223.39252 264604.8555 283386.135 261606.1006 297449.6579 (10E)-9-Hydroxy-11-(3-pentyl-2-oxiranyl)-10-undecenoic acid 860498.8022 947265.4045 1900202.296 802941.5502 789757.1441 584741.829 764903.4662 661360.3384 1031770.78 1054875.952 921561.2036 2295208.567 503060.6198 530154.4724 264427.6254 522835.4866 402020.2103 441428.9057 471543.4073 319780.4694 846989.822 371000.6163 613687.2482 886963.9532 109602.1066 109770.9433 836213.0691 648269.1251 668175.2451 775585.4655 (10S)-Juvenile hormone III diol 541821.9779 583651.6948 685148.5436 1430136.493 2089119.285 2951307.883 2428405.576 2681124.048 438217.3219 484569.2564 518777.659 424855.9137 2310145.767 1998760.697 2610408.758 2676393.704 392810.8793 377085.1837 519394.6504 203288.2653 2026391.056 2215106.156 1761079.95 2516372.381 29622.99075 33864.02203 1266509.94 1289090.63 1379407.197 1358258.101 "(12E)-14-Pentyloxacyclotetradec-12-ene-2,11-dione" 1832174.485 920755.6891 1114390.981 1155611.285 1224032.682 853073.9815 801618.34 984506.8495 1053839.708 1137189.877 1042209.169 2604673.968 871083.9547 803241.5845 864723.3821 818109.6678 708902.5028 533751.3347 587941.0199 497831.9514 976493.9985 747552.9362 846958.987 1313363.919 213932.8243 155189.4389 1215018.036 986313.0803 934080.3355 901666.4162 (13Z)-13-Hexadecen-11-ynal 369508.533 348364.1191 361034.8592 365228.4065 223466.8783 117649.623 195942.0127 208965.8408 83210.10302 136279.0037 250325.413 216554.6621 134595.503 118546.5813 102079.7026 126593.6706 142168.5648 90317.06888 232827.5171 136727.0691 80541.38968 192564.225 94658.45028 173122.7229 16954.52926 22519.1154 121618.6193 240727.3174 162100.2963 220892.3946 "(13Z)-N-[(2S,3R,4E)-1,3-Dihydroxy-4-hexadecen-2-yl]-13-docosenamide" 174983.5984 167898.3659 187194.6874 183223.3336 163099.0856 143277.9898 158803.7263 159083.4693 161447.622 159092.6444 205818.6052 179418.8573 156642.5913 161445.168 149184.0707 120306.331 173038.8519 151433.8178 168975.7462 62725.8186 136502.621 55728.72126 51956.59208 20986.55973 1146.458937 1096.169272 93974.65332 95804.19154 119805.8719 85628.08439 "(15R,21S)-18,21,22-Trihydroxy-3-methyl-18-oxido-12-oxo-13,17,19-trioxa-18lambda~5~-phosphadocosan-15-yl 22-methyltricosanoate" 3283491.655 2717289.386 2694498.901 3094410.961 3543658.918 3006802.217 3423221.413 2897240.404 3215914.568 2949700.765 3357033.669 2955239.06 3061098.925 3965309.269 3320572.138 3089122.329 2954309.676 2860047.753 2925223.742 1863112.611 2608890.882 3645784.245 4430299.738 3093581.337 2665.868133 2419.546152 3480532.779 3351746.498 3209700.244 3278149.396 "(17Z,21R)-27-Amino-24-hydroxy-24-oxido-19,23,25-trioxa-24lambda~5~-phosphaheptacos-17-en-21-yl (5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-icosapentaenoate" 247591712.9 208555983.3 275874987.1 193792092.8 190914378.4 198893777.7 184179711.9 194892081.2 225097329.2 230706598.8 224088395.2 200270800.1 154121653 208193428.8 214962478.1 186079918.8 258766837.3 250429043.4 247949575.9 148686422.8 154543902.7 181571933.2 186831266.5 205009139.1 3120.967167 2832.594759 221740496.9 219862672.6 215886524.8 204589475.4 "(17Z)-N-[(2S,3R,4E)-1-{[2-Acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxy-4-octadecen-2-yl]-17-hexacosenamide" 317756.2362 363441.0669 378068.6308 346861.4043 326651.9368 282426.8837 364547.5957 294322.991 331887.8985 451873.8644 382925.9492 254459.3986 290152.1384 251677.4856 232057.4107 287315.0919 231588.6273 264055.4489 163490.6339 293209.9274 263096.5753 254932.1681 296097.5967 296287.0719 1424.517974 1362.947345 299943.1018 299966.3842 290748.7244 263461.4185 "(17Z)-N-[(2S,3R,4E)-1-{[alpha-D-Galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxy-4-octadecen-2-yl]-17-hexacosenamide" 971777.4463 1485655.58 1363224.799 810430.3915 1113100.539 1342170.582 1427068.499 1499077.51 1320729.977 1537461.807 2515964.963 1305776.654 1243242.315 1043615.322 1414380.8 1279549.063 1771517.861 1410176.356 1439078.888 1811285.278 1339250.18 1396944.887 1134918.677 990588.7109 2262.035766 1942.348387 1078793.259 1077032.987 1179376.85 1102103.133 "(18R,24S)-21,24,25-Trihydroxy-21-oxido-15-oxo-16,20,22-trioxa-21lambda~5~-phosphapentacosan-18-yl (11Z)-11-docosenoate" 2107347.709 2005516.681 807903.5409 1991484.111 1985186.369 1707513.49 1591028.507 1884028.522 1205404.767 2177722.162 2145363.898 2160931.848 1442942.678 2092163.176 1957054.314 1562515.424 1693092.803 2044351.577 1938403.37 1814109.455 1436620.53 1950918.77 2049131.506 1640493.722 2916.705729 2647.206753 2359317.783 2039526.502 1913703.12 1962758.575 "(18R,24S)-21,24,25-Trihydroxy-21-oxido-15-oxo-16,20,22-trioxa-21lambda~5~-phosphapentacosan-18-yl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate" 58051.55321 81329.64997 212833.131 33318.66719 47501.67681 28335.99809 55223.37289 50431.48564 36025.6203 56825.01384 44916.77715 71133.16374 260772.9808 68745.66725 259361.425 45139.00442 78574.18076 80160.85247 309290.4198 297822.6367 197686.5045 88559.10107 68446.84574 76195.24206 2140.751752 1966.39228 89028.47297 218483.0181 191332.5817 45724.51327 "(1aR,1bR,2R,4aR,7aS,7bR,8R,9R,9aS)-9a-(Decanoyloxy)-2-hydroperoxy-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,2,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl benzoate" 1469171.838 1456879.381 1376328.899 1279403.824 1902540.668 3024126.546 2346912.52 2834663.229 1560786.684 1416014.74 1727424.22 1845768.144 1783754.422 2962557.884 2502189.064 2728742.042 2734354.948 2512602.143 2646223.885 3418355.182 2633890.44 2477274.538 2389854.514 2189816.534 6267.305528 6476.483084 1999817.401 2120782.784 2114447.32 2192078.007 "(1R,9S)-11-(1-Methyl-4-piperidinyl)-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one" 3070104.916 1730112.188 4817173.138 1738694.748 3238130.184 1987129.789 945088.7833 1519923.365 319470.9547 1861255.968 1282517.949 909929.1707 2018481.252 4845808.253 652351.389 4262856.05 1490798.64 993649.5096 1348020.97 2015509.817 1242354.734 1593557.349 2243468.444 3426301.994 5174.444426 4338.360199 2439895.084 2452603.959 2250364.962 2175953.105 "(1S,2R,5S)-2-Isopropyl-5-methylcyclohexyl 3-oxobutanoate" 644008.3708 552598.969 1625435.412 1109051.41 250902.6861 243124.2971 304257.1796 215729.7656 1317226.163 1070369.894 561192.5089 719768.8493 245609.2852 149212.6012 207233.1999 315189.4072 198263.6025 417770.4138 237811.7509 154724.5549 144060.2926 190593.8923 152567.9362 278166.5495 72146.85177 65114.21496 425674.954 418735.8013 436027.487 408175.9416 "(1S,2R,5S)-2-Isopropyl-5-methylcyclohexyl 3-oxobutanoate 2" 3564201.114 3546934.11 3002837.871 5468647.775 3817179.643 3210307.795 3854453.419 4236263.636 1446774.558 1416812.219 2021259.78 2777392.59 2649852.823 2391327.257 2843405.938 1457070.163 1529681.55 1532769.183 1721034.577 2350857.475 1621089.337 2318195.79 1148969.965 436993.3459 2583.082299 4310.589514 2435227.809 2522197.237 2562732.034 2623533.759 "(1S)-1,5-Anhydro-1-benzyl-D-galactitol" 3624670.738 2961366.801 2135705.581 319069.9644 7047058.66 1378448.954 1621201 3183721.542 3011085.348 5229365.08 10003789.05 4001143.029 2909571.448 1305179.524 1135554.241 937659.2057 927976.3668 988620.4844 628126.7507 876855.7929 3802606.686 1255226.555 1761140.556 1974102.883 2841.961255 3082.030869 2187877.957 2270691.65 2368003.817 2358597.44 (1Z)-1-Ethylidene-7-isopropyl-3-{[(2Z)-2-methyl-2-butenoyl]oxy}-4-methylene-2-oxooctahydro-1H-inden-5-yl (2E)-3-methyl-2-pentenoate 54405.14326 59563.34718 57835.63829 96757.74333 89138.08698 177375.8013 150254.8566 137717.9467 83105.7119 53139.055 81872.92001 115850.1147 129219.5754 124171.3338 94604.65275 156887.9291 143629.8577 58798.09696 140400.0841 42562.8761 53349.1543 120788.1932 140250.5825 111647.5757 19043.97587 10742.95893 56118.44005 123201.4477 65854.36309 63013.76095 "(1Z)-2-Hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxy-2-octadecanyl]pentadecanimidic acid" 1827229.962 1891863.844 2021814.607 2310635.864 1798447.416 1682278.464 1436186.135 1536464.113 2036442.11 1913583.667 1891835.194 1816601.884 1535142.069 1545851.007 1394069.106 1438812.006 1588163.331 1551846.254 1477574.136 719605.0749 1387382.507 557545.6012 3289.928596 384740.0593 879.7501984 898.7401793 908496.4855 1023430.161 980016.3615 1073581.403 "(2-Hydroxy-2-oxido-1,3,2-dioxaphospholan-4-yl)methyl (9Z,12Z)-9,12-octadecadienoate" 392931.1589 249526.8619 463242.3935 310958.1876 252190.1133 97298.80113 132582.9294 69249.14021 512536.4978 689155.1401 660510.7279 2153004.925 350183.0551 52703.89197 75672.33061 41582.64781 92852.82237 75153.34717 292531.16 138472.8143 329961.8809 256136.1049 215416.2849 247011.5571 3076.425344 2633.022429 354508.3875 458126.5142 461085.3979 296692.7286 "(2,7-Dimethyloctahydro-1H-cyclopenta[c]pyridin-4-yl)methanol" 542689.1458 474153.217 434567.9209 445883.2252 371173.901 240258.8631 424355.2881 413139.015 495421.916 359312.4399 401468.666 352518.6839 347154.6004 436862.9002 415359.9843 553044.1055 487960.6437 379888.6375 485652.2558 461374.5655 504362.4318 410021.9398 425786.316 421775.605 20590.93815 13130.28726 511856.6533 491585.4787 524953.5703 459774.1054 "(20E)-7-Butyl-11,16,23,24,25-pentahydroxy-10,19,20-trimethyl-15-methylene-8,13,28,29-tetraoxatetracyclo[22.3.1.1~3,6~.0~12,14~]nonacos-20-ene-9,18-dione" 946951.1917 3516031.628 4337054.184 2562934.251 4167609.996 2788932.765 3707068.475 3583576.935 3449083.343 3426735.631 4022489.582 3704196.784 3599537.526 2261017.245 2880239.968 2249606.328 3139328.576 2925366.64 2555643.918 2210066.428 3474899.406 3004033.454 2052359.427 3121499.276 82882.43204 113446.2487 1940011.654 2571585.466 2617063.439 3028670.005 "(20Z)-6-Hydroxy-6-oxido-12-oxo-5,7,11-trioxa-2-aza-6lambda~5~-phosphapentacos-20-en-9-yl (9Z)-9-tetradecenoate" 600748.2168 504741.7296 808065.4811 602752.9677 573720.34 453128.4019 496275.0858 596193.7065 677568.9306 588620.0292 632078.3885 622086.9186 463456.1614 520594.9898 470136.5134 298947.497 504629.3327 479385.3544 443043.298 125726.4242 363314.7935 86730.90978 41012.59109 16566.00555 886.5395955 865.2750371 249110.8811 210407.6008 215090.0586 206048.2562 "(21R,27S)-24,27,28-Trihydroxy-24-oxido-19,23,25-trioxa-24lambda~5~-phosphaoctacosan-21-yl (6Z,9Z,12Z,15Z)-6,9,12,15-octadecatetraenoate" 850403.3017 935258.9474 1007817.514 875163.5968 961810.4441 991218.164 1073989.103 1040335.879 828448.9342 1007600.268 1052561.417 916235.1163 1076290.344 1036434.635 958379.2488 927509.3578 969866.5851 924036.3429 1153434.001 1075155.051 1118043.314 812903.4559 1033789.548 1006496.77 4945.06709 2362.059535 898778.2963 906071.5 1199886.267 1146068.06 "(21R,27S)-24,27,28-Trihydroxy-24-oxido-19,23,25-trioxa-24lambda~5~-phosphaoctacosan-21-yl (9Z)-9-nonadecenoate" 719718.0593 697852.093 677731.7574 636089.7472 735676.8892 715300.3748 801197.1393 697908.4163 706324.748 676969.9308 826026.0703 767587.4677 796518.7537 735928.083 750158.4292 828152.6685 762577.6556 728390.1936 815719.547 842048.2569 705599.7058 684186.1077 679189.5848 674632.8403 138073.63 144795.8482 565133.6579 730647.968 734989.8154 751701.3605 "(2beta,3beta,5beta,11alpha,22R,24R)-2,3,11,14,20,22,25-Heptahydroxyergost-7-en-6-one" 147424.6536 23863.84048 386556.5889 1048953.762 39304.44625 29437.3261 25897.93199 8359.228227 8671.105298 7307.205867 7229.358464 7419.797896 11584.00502 9466.393747 26278.1708 11859.41185 7309.788319 5857.250746 23647.60628 6257.295353 23299.15244 49037.93099 11751.51413 11610.21939 2616.681788 2551.004837 109075.1739 91632.28838 84433.40306 97762.00056 "(2beta,3beta,5beta,22R)-2,3,14,25-Tetrahydroxy-6-oxocholest-7-en-22-yl (9Z,12Z)-9,12-octadecadienoate" 120190.5412 146019.8323 108932.9937 179519.5327 116101.6682 126708.0661 117594.2119 132811.7172 125269.3436 146606.0725 124683.3511 149843.9755 151941.0848 132641.8117 105969.4339 156708.1761 145100.4319 150955.6794 138550.9973 116792.2115 151553.5201 98372.36339 2113.370604 74161.60684 570.4433671 582.7567586 119686.8391 139665.4328 137842.9811 173699.6777 "(2E,4E,6S,8E,11E)-6-Hydroxy-2,4,8,11-tetradecatetraenoic acid" 627813.9198 872315.5847 942869.9408 1257939.312 1211020.067 1746626.269 1394464.028 1910247.494 717241.4004 694463.4473 776675.4702 652357.5359 1139532.509 1158710.572 1408377.646 1279607.018 711867.0276 632276.7963 657183.1397 421574.7897 987600.4923 1079092.456 998342.5387 1200664.59 29964.88058 31450.73122 898375.4487 981146.5919 950015.185 925278.6523 "(2E,4E,7E)-9-Oxo-2,4,7-decatrienoic acid" 94318.85528 133455.5802 108567.4541 177921.2746 234211.524 355526.0319 185777.6479 274763.9621 113318.3173 115237.5502 127381.2837 91252.32473 174750.3912 183757.4649 277305.7576 179924.8625 124593.257 109231.1521 83711.03699 28871.85045 129096.595 126022.1462 155543.9478 154107.5024 4678.80635 3286.792831 200156.2549 130736.9955 117620.5567 111438.1433 "(2E,5Z,7E)-decatrienoylcarnitine" 853346.9438 1068045.978 973370.5984 1319804.782 1414337.581 2095570.243 1818270.995 2117463.24 775966.4543 717994.3498 664673.9487 822342.5801 1750727.705 1267053.907 1362306.111 1174230.194 727806.2596 671408.3328 542369.5488 500593.7566 1438414.227 1595989.454 1021169.008 1511687.802 4024.013031 3793.466335 1058096.597 1083906.421 1085124.309 1064040.274 "(2E,6Z,10Z)-13-[(2R)-6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-2-yl]-2,6,10-trimethyl-2,6,10-tridecatrienoic acid" 182697.262 194290.6526 311200.6534 428590.8333 233028.5718 309152.3908 255565.4414 262598.6736 283782.0618 224708.3093 214511.8848 218527.105 219351.807 226834.5708 240241.2897 213428.8157 215326.6216 238397.0196 277590.4521 86122.90571 245370.5946 263334.4408 170686.2564 153608.0845 11905.55317 13954.77867 98684.46173 261854.8502 243141.4469 210279.3287 (2E)-3-(3-Hydroxyphenyl)acrylaldehyde 463446.8025 545330.0995 601071.8632 745829.4119 557351.9628 450004.8826 477699.536 374803.4529 470593.5581 541685.0492 401157.9602 299842.3461 319105.3046 359362.1466 346699.9821 441774.1746 253499.7256 281762.0186 284089.6252 506240.322 346259.9401 361074.4341 529087.8026 422469.1964 6225.435427 7152.698837 380013.6212 432209.5107 420353.8914 402988.191 (2E)-3-(4-Hydroxy-3-methoxyphenyl)-N-(4-oxobutyl)acrylamide 157647.823 151840.7665 226374.3589 69973.43733 62010.50497 40266.17291 74443.51803 54555.18988 188573.6084 97207.02828 85772.44385 84991.28382 38960.6166 39298.95358 13651.55174 11657.01526 57365.59415 74962.82846 52534.81077 30840.25688 27975.96965 31482.70495 29527.73269 10451.8518 4974.946693 4440.857765 62089.07343 62992.41891 61754.85759 53950.93867 (2E)-3-Methyl-4-(sulfooxy)-2-butenoic acid 276173.272 85260.43051 80772.25566 1653144.864 1028549.461 82791.77396 20414.80466 71242.36714 587297.6258 107111.3989 342769.5703 189261.2638 159067.5555 129488.0162 60889.3941 78909.44147 33754.9116 15952.36492 57736.2732 21546.48145 317590.3712 350313.0757 96325.62389 452599.6838 1847.349728 1860.234236 179435.2392 183404.5734 193527.7596 202886.8278 "(2E)-4-Hydroxy-7-({(2R)-1-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z)-9-octadecenoyloxy]-2-propanyl}oxy)-7-oxo-2-heptenoic acid" 1144357.793 1409888.737 1610500.568 765283.4021 1219049.306 1481000.364 2392374.239 2138433.519 1409783.322 1281865.871 1311592.889 483756.137 1636783.701 1170296.524 890216.343 1567778.463 690142.2549 579146.6671 707957.2251 328180.2069 1496194.371 837321.703 1004063.402 1454679.952 1689.037379 1702.763044 875184.3247 920700.4393 876178.4885 924579.4423 "(2E)-7-({(2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z)-9-octadecenoyloxy]-2-propanyl}oxy)-4,7-dioxo-2-heptenoic acid" 581576.867 652641.494 704463.6669 397260.0374 367492.9308 344518.9051 708001.1707 493828.7148 487211.9174 568608.4279 480583.2903 157459.1822 469702.1519 319846.7496 309668.1989 538551.3304 202257.433 236554.6157 243452.9278 48548.15634 353202.2856 209533.8723 222093.5311 406048.0795 1856.100794 1871.184071 208085.9846 208305.8658 195582.1302 220576.8498 "(2R,3R,4S,5S,6R)-3-(acetyloxy)-2-[(acetyloxy)methyl]-5-(hexanoyloxy)-6-[(2S,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl tetradecanoate" 7350761.956 5943443.714 8017837.638 6607072.192 10504487.1 8608609.667 7894114.906 9593369.797 1473757.88 6998800.893 6473492.003 6078905.52 9379361.204 10022191.62 3969526.551 9417199.663 3784905.225 2939491.658 3183704.31 5525378.084 7536123.652 6881242.179 7655305.174 8505438.524 2899.284685 4452.402158 6357688.67 6016911.307 6161237.445 5411006.28 "(2R,3R,4S,5S,6R)-3-(acetyloxy)-2-[(acetyloxy)methyl]-5-(hexanoyloxy)-6-[(2S,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl tetradecanoate 3" 349269.0341 501307.6237 798791.8487 479979.1269 463692.0873 540946.8164 532013.4363 915469.052 196565.5416 722267.0028 491334.0207 452489.5179 440014.6164 870396.2994 112152.2861 790473.2006 623626.4761 420450.7518 335410.6406 463551.0416 440670.7399 356205.5466 473432.5867 411910.282 1829.092339 1417.723608 313393.8107 170316.6326 327898.0232 259026.2822 "(2R)-1-[(1Z)-1-Hexadecen-1-yloxy]-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-propanyl (9Z)-9-pentadecenoate" 236057.0997 196922.714 212833.131 208726.9002 341486.678 202602.0871 243316.095 184845.9499 323331.49 185930.7544 241455.5726 231354.816 260772.9808 232140.5503 211176.6269 208519.6359 187676.0574 249223.5263 171073.4813 297822.6367 222143.5051 221176.1981 229951.7574 184639.6896 1824.326646 1682.079363 222536.4369 226903.8754 191332.5817 164288.9015 (2R)-2-(Acryloyloxy)-3-(hexadecyloxy)propyl 2-(trimethylammonio)ethyl phosphate 4420332.13 4920636.648 3257126.211 3437933.368 2239051.863 2955371.546 3187181.5 3059917.609 3242581.496 262690.6521 4574205.294 3570882.837 2452764.58 1806239.315 553303.7344 2839050.273 4355654.411 2927301.296 4276894.525 2587849.646 2164475.833 2139676.024 1991420.492 639576.4885 4938.844729 3969.316573 4090311.425 3982100.199 3628016.471 2608788.921 "(2R)-2-[(8Z,11Z,14Z)-8,11,14-Icosatrienoyloxy]-3-(pentadecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate" 2320358.848 1635363.355 1566199.315 1269273.172 1023716.015 1053111.25 1116090.572 990817.3506 697392.5481 2078501.528 1252535.12 1372805.311 1045044.443 1331301.086 1156195.556 1269636.36 1406841.615 1954364.514 1334796.828 833484.5814 837409.9546 975939.0755 1125188.624 1099393.088 2700.294425 2450.79151 1282108.239 1444061.442 1179461.335 1277789.308 "(2R)-2-[(9Z,12Z)-9,12-Hexadecadienoyloxy]-3-[(hydroxy{[(1R,2S,3S,4R,5R,6S)-3,4,5-trihydroxy-2-{[alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl]oxy}-6-(alpha-D-mannopyranosyloxy)cyclohexyl]oxy}phosphoryl)oxy]propyl nonadecanoate" 11530792.7 10513783.46 15498328.82 11354716.03 6862619.111 10802498.07 10389735.12 12261978.03 3818672.247 5819444.811 10282838.31 7624889.647 8922482.556 15133663.33 5959510.888 13419730.68 9429323.955 7282041.411 7931358.106 8826694.195 9594753.808 5000330.471 5531915.389 5969062.518 10133.5579 8454.887502 8516441.261 4395788.074 8104274.935 7213094.458 "(2R)-2-[(9Z,12Z)-9,12-Hexadecadienoyloxy]-3-[(hydroxy{[(1R,2S,3S,4R,5R,6S)-3,4,5-trihydroxy-2-{[alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl]oxy}-6-(alpha-D-mannopyranosyloxy)cyclohexyl]oxy}phosphoryl)oxy]propyl nonadecanoate" 480285.4029 291036.656 612644.4185 328167.1381 502278.1527 400935.1447 686479.9134 344998.9173 508010.3979 639222.7475 566989.1 595447.4563 296033.8682 279882.6082 317510.029 579524.9866 288434.9107 368465.6042 185942.3414 406675.0189 556623.2974 467874.482 343071.6815 450035.7841 22501.31833 22068.55101 480998.9197 496642.9635 346157.4127 581021.2664 "(2R)-2,3-Bis(hexadecyloxy)propyl 2-(dimethylamino)ethyl hydrogen phosphate" 158598.9022 130097.5315 182037.7519 122518.2673 149734.6176 56011.69005 134853.9562 133340.3474 75921.63934 91051.12999 100460.4947 160862.4231 152093.5149 130459.3671 154605.9546 126525.2068 150634.2386 138749.9778 159231.391 138763.6134 153330.7624 92127.4014 23833.93656 45164.04971 7335.104374 8640.359761 151260.627 144539.257 137025.2739 108550.8814 "(2R)-2,3-Dihydroxypropanoic acid" 20437551.71 25673805.65 30955182.37 17515361.41 29557467.07 25682223.84 28454256.69 45509954.45 25757143.39 25494043.85 32787296.94 30101888.7 25655797.32 7401140.388 28224427.73 23361582.06 12496887.16 28152099.9 24350360.83 39200017.44 33372961.08 24412262.6 21140016.92 16244659.59 84725.67723 75333.91198 20825362.48 23410968.75 22662847.03 23423913.99 "(2R)-3-(Heptadecanoyloxy)-2-[(9Z,12Z,15Z)-9,12,15-octadecatrienoyloxy]propyl (5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-icosapentaenoate" 1686278.263 1139562.479 1040494.815 831018.1632 1024798.705 620995.6446 125662.281 641156.9171 762955.1565 1016040.973 1319467.465 2290065.459 1170748.893 837113.8642 689593.6356 171381.717 1005483.264 815790.4668 1216862.596 8995667.521 1717529.131 1346741.499 2800071.685 1768001.086 13668.09898 14700.65768 1884320.834 1901882.185 1844577.332 1754346.645 "(2R)-3-[(Hydroxy{[(1R,2S,3S,4R,5R,6S)-3,4,5-trihydroxy-2-{[alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl]oxy}-6-(alpha-D-mannopyranosyloxy)cyclohexyl]oxy}phosphoryl)oxy]-2-[(9Z)-9-octadecenoyloxy]propyl nonadecanoate" 1023892.399 1299253.801 1449040.728 1572058.888 1207276.206 754270.8589 961746.7783 836445.2453 1930601.929 1528706.299 1461602.152 995826.1644 518878.5746 551561.444 978348.6477 661604.7055 670660.4468 579706.1555 452111.0148 224970.5314 506275.2318 573950.3434 25893.52774 229465.4436 3250.128192 2706.483946 173233.8531 212197.472 217997.5196 232603.6362 (2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(9Z)-9-pentadecenoyloxy]propyl (11Z)-11-docosenoate 142095810.2 121287676.4 152230898.1 116047826.6 88128456.55 81347079.95 84507252.22 87000953.68 143364231.5 127862357.8 103926146.5 110932003 73246682.66 86365121.27 92143200.08 90593144.8 120067238.5 135176667.3 114440262.4 185325539.9 73035091.78 82967257.67 90810097.87 86307214.13 9143.790744 8459.80444 122702570.8 127246253.8 126594617.4 116402826 (2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(9Z)-9-tetradecenoyloxy]propyl pentadecanoate 147852.0096 140021.9514 174497.764 174569.3786 149531.4785 143433.0377 126847.0406 138590.9831 155718.3457 101613.2177 141210.6616 162791.8936 111041.7569 113488.8895 108160.156 91015.30664 130121.1297 125965.3963 145921.8529 31844.03784 108701.2229 16197.29818 2927.914662 5027.705831 790.3060142 807.3652841 59103.89489 45090.35407 40933.29834 50946.56129 "(2S,3R,4E,6E)-2-Amino-4,6-tetradecadiene-1,3-diol" 187339.5006 162149.3405 100773.4942 161922.2805 128300.3346 92178.52081 108991.9383 148138.7467 115128.7096 132001.2573 122072.1925 124881.5288 139752.6474 172634.0691 111918.2429 93051.18228 114333.9029 93855.4503 111742.9893 94940.79917 119347.6369 106971.8304 105587.6946 109916.9356 9631.657725 10445.40807 129779.781 123455.9517 133497.4018 135846.0422 "(2S,3R,4E)-2-[(13Z)-13-Docosenoylamino]-3-hydroxy-4-octadecen-1-yl 5-acetamido-6-[(1S,2R)-2-({5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-3,5-dideoxy-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" 205098.9433 256793.2613 571357.9864 320695.523 682712.6456 567996.5369 543287.0354 695937.2422 23898.39373 404099.1943 283593.586 306587.0391 421886.4963 621838.8355 230636.1677 330176.7343 46268.8044 36635.04754 65110.80661 48159.69411 358106.1457 366719.2715 444570.7871 600335.7534 1136.232587 929.2997726 409689.5042 294774.1276 353021.2864 266272.7607 "(2S,3R)-3-Hydroxy-2-(tetracosanoylamino)octadecyl (1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-alpha-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate" 809910.831 851332.7068 1213465.712 1255198.539 914163.0358 525539.2251 844847.4018 718260.6825 1708490.723 1042638.669 912485.4712 798641.0459 516525.832 470229.0208 647589.0265 188161.1745 505987.9791 494421.4553 348779.7937 165132.4183 429003.8995 453351.026 35529.43803 139781.3797 3402.152003 3426.908422 264444.1677 184856.3123 149651.3244 232821.6161 "(2S,4S)-4-Amino-2-hydroxy-2-methylpentanedioic acid" 153104.6707 237688.415 237923.7175 638220.2289 418357.5076 303402.505 426800.6254 219442.2756 300344.2132 422151.0321 689008.4086 429866.3374 275130.6053 312350.326 320096.3575 309902.0765 253495.2795 264091.8514 291234.4911 131065.7647 605437.1502 466457.6712 411271.3356 838523.0594 3418.858153 3438.399101 294270.5376 320088.8591 341339.1271 279623.9746 (2S)-1-(beta-D-Galactopyranosyloxy)-3-(palmitoyloxy)-2-propanyl (9Z)-9-hexadecenoate 113937.5137 124158.7836 79973.99921 135635.157 108135.0044 108309.7242 107102.0256 103335.3487 105116.2942 130615.8239 115503.8048 116800.4935 111839.2122 108372.9362 101768.2849 144514.788 118437.1122 126298.0211 91188.09571 105893.3991 146708.9273 69098.55504 1941.683499 60568.93815 524.1013911 535.4144609 99484.49011 109343.8015 95733.45652 111230.2222 "(2S)-1-(Henicosanoyloxy)-3-hydroxy-2-propanyl (10Z,13Z,16Z)-10,13,16-docosatrienoate" 1631818.807 1781978.719 1399841.076 1562401.347 1853278.63 1555641.781 1844036.705 1974113.293 1842004.09 1825079.648 1740593.135 1874534.571 1660752.111 1915067.469 1840402.649 1556820.201 1981617.727 1713333.235 1803180.176 2068294.035 1937329.949 1762265.791 1801402.037 1505909.099 276605.8944 286519.0423 1696294.771 1733931.274 1727658.639 1876892.584 "(2S)-1-{[11-(3,4-Dimethyl-5-propyl-2-furyl)undecanoyl]oxy}-3-hydroxy-2-propanyl 13-(3-methyl-5-pentyl-2-furyl)tridecanoate" 1269308.954 1492852.196 1026342.877 2186602.753 1234262.867 587396.2837 1119287.205 922597.2906 1224446.144 1202859.166 1275502.565 1174547.206 938526.1487 1126358.765 1148894.881 949951.3809 826697.1505 1366809.9 945146.6475 960431.2751 753965.8085 930999.1632 1698989.941 1228005.874 2505.662296 2274.143081 1308994.631 1522379.502 1057679.841 1319247.479 "(2S)-1-Hydroxy-3-(tridecanoyloxy)-2-propanyl (5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-icosapentaenoate" 157473.6868 206429.3044 531245.2276 364336.0979 276961.9133 263384.3665 449847.7417 612689.7596 230122.4143 171565.7595 173631.4506 156952.9885 126808.8825 175705.5314 696005.7644 149913.2759 507613.8348 152494.4005 174393.7349 133241.7495 166343.4411 535911.9073 195695.1358 569798.2339 20256.46915 24297.14568 122969.9873 214422.155 162059.1095 148165.6251 "(2S)-2-{[11-(3,4-Dimethyl-5-pentyl-2-furyl)undecanoyl]oxy}-3-hydroxypropyl 13-(3-methyl-5-pentyl-2-furyl)tridecanoate" 150198.1877 210542.4277 120243.4907 473280.4892 173663.7945 294471.7736 288769.2196 682107.0372 211878.4538 238749.2757 271908.4634 202374.4732 387889.4484 321724.5836 143617.5678 267880.2111 168858.6494 176364.4666 95314.03191 147291.9672 277944.0113 454271.7432 811238.76 511572.4779 2434.792276 2209.821337 505192.7813 423272.9484 234943.2922 392334.838 (2S)-2-Hydroxy-3-[(10Z)-10-tetradecenoyloxy]propanoic acid 36949.50887 107272.1153 58346.12993 137025.2556 501691.8441 624168.9041 551554.6753 429905.2249 70500.86094 100996.7719 112138.2715 75991.40019 462172.7099 445772.7951 620892.0778 582250.9807 90035.51003 74199.61409 80387.25035 18224.37198 498389.3272 540048.3203 492719.2135 726154.307 9692.661682 9706.46876 276168.0216 267959.2372 284326.4301 277695.7208 (2S)-2-Piperazinecarboxamide 813517.5972 1718578.591 1715781.822 1074584.726 754678.7035 1607686.042 1616243.548 1382842.988 1075243.771 1562209.903 648118.8536 426471.1887 1048216.812 1134239.561 1129082.674 1103579.433 891173.1619 861044.8387 767531.9138 1271689.805 736364.8475 1163024.264 870970.1932 724920.3926 3286.229989 3019.524665 1096302.511 535169.8621 1082877.277 1006253.139 "(2S)-3-{[(1Z)-11-Methyl-1-dodecen-3-yn-1-yl]oxy}-1,2-propanediol" 867065.0116 888383.6093 804783.0455 972993.1474 629267.4924 432340.8702 697048.0837 606407.0823 284502.2203 330728.2548 374730.6323 432637.5178 453948.5896 278767.4358 385077.8456 218243.0208 249565.5533 275674.7363 288529.4039 394710.5758 217024.9144 237052.6935 172104.532 232425.0388 5957.820385 9767.192099 442637.7726 437214.0174 458425.8325 478596.0757 "(2S)-3-Hydroxy-1,2-propanediyl dibutanoate" 806198.168 875852.4307 953719.9491 561109.506 974271.8513 670174.7565 685335.0099 1198492.44 612321.1178 931725.6196 1124823.768 659979.0296 626900.3671 599797.7723 603896.7603 534045.9552 642542.8763 581448.8189 490055.9722 357806.8706 886724.6838 580635.47 491899.2365 538149.856 6214.998579 6576.008796 615951.6356 592557.3862 610150.4694 591910.558 "(2S)-3-Hydroxy-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)butanoic acid (non-preferred name)" 88053334.3 118363661.3 78391540.33 62505999.77 161478485.8 142435364.8 101032357.1 97067758.45 126409492.4 84424384.96 123022057.6 155886534.2 144459946.8 143612730.3 121653448.5 127412134.6 124605752.5 88185631.95 124695598.1 32360209.46 101640240.4 167115775.7 114409725.7 57209576.11 60875.33558 65711.55958 80549789.11 117098482.4 111381228.6 105851968.4 "(2S)-3-Hydroxy-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)propanoic acid (non-preferred name)" 50932656.78 67781996.5 72327148.7 60901625.65 88862846.17 103970103.4 92224979.46 63672812.97 98204698.94 96751300.07 67932671.95 82713409.04 82729813.86 85566127.01 76906792.23 84818336.54 72818277.03 75011517.57 62206669.44 18731792.38 89553648.78 84506546.31 79769164.61 102795546.9 9020.623977 8544.804146 69327731.78 68386614.84 64211707.41 56600849.1 "(2S)-3-Methyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)butanoic acid (non-preferred name)" 21009994.98 30445380.96 27395132.38 18229674.63 31156954.9 56798292.07 47235915.71 23789722.92 56337570.92 35424506.06 24724473.73 55015459.75 63261196.76 67348100.01 64374861.54 60094754.24 56504429.48 57450778.21 51526969.33 12764800.81 56054237.61 54865765.46 47200631.71 48601247.85 13024.68214 12110.12467 43341708.04 39938331.17 38136014.18 35698971.54 "(2S)-4-(Methylsulfanyl)-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)butanoic acid" 11269072.02 16311708.92 19289709.11 10018851.55 18257941.41 26845002.52 20280996.7 13755350.86 28992977.23 24597705.71 12970764.49 20003573.9 19756884.47 21863052.47 22106239.6 24763171.95 17767203.68 26417950.13 17074726.17 5357200.875 20537152.66 23215196.15 22464242.96 29255854.44 12294.71032 12747.92013 18047822.94 17271107.25 17216519.03 16835015.26 "(2S)-4-Methyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)pentanoic acid (non-preferred name)" 6129067.601 8470862.313 9711959.563 5797355.521 9623427.019 18568811.55 14828570.61 5463715.655 21077195.32 15457653.37 5835850.804 15169465.35 17125647.17 18256160.4 15579023.67 23972108.51 14057975.92 19755996.34 11920016.97 5314862.923 17351393.71 19337411.63 19813974.3 22796425.82 3982.337838 3992.432333 12955487.27 13228432.99 13315463.51 13229577.39 "(2S)-4-Methyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)pentanoic acid (non-preferred name) 2" 33702933.43 56055170.99 36551054.88 26780237.39 61047814.01 109946983.6 109458558.9 45583622.17 81725560.77 81960725.72 56075238.89 101160885.1 94312050.97 103989219.7 80671461.22 98324773.74 58828030.83 83904948.23 78153791.27 23385489.89 138190740.5 162602287.3 127092568.5 184061191.4 20773.83423 20430.55933 75564496.94 76902303.11 72047599.7 74909287.43 "(2S)-4-Methyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)pentanoic acid (non-preferred name) 3" 41873794.68 60824218.81 69168029.83 43163023.88 74898571.65 141565111.2 109724646.4 45140069.92 146277519.1 111860123.8 39494411.55 98150334.53 118133472.3 123592477.8 101959184.5 168694036.7 107028256.6 139576594.9 85130852.33 36632768.86 127626957.7 147645577 143158417.3 171768554.8 3952.218534 3519.162608 110391774.8 98694497.33 98499238.14 90432872.96 "(2S)-4-Methyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)pentanoic acid (non-preferred name) 4" 4620825.285 6392163.724 7255026.741 4071395.102 7258341.627 14871720.96 13473490.09 6521267.635 11475988.23 10809479.09 6274494.365 12583202.84 13436410.88 13182917.11 11767863.86 14993728.27 6982415.559 11253967.38 9819245.97 6276508.139 17626017.23 43537822.47 18369514.42 26402174.01 56832.96113 58120.79475 13443674.54 13935263.06 15123028.8 10714711.89 "(2S)-4-Methyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)pentanoic acid (non-preferred name) 5" 24401483.46 31944882.32 28696760.41 20044703.48 35083980.2 70708247.91 56390569.16 28387015.04 48667384.3 29745668 25069004.55 58565779.7 74170783.79 81407164.8 70747521.6 54953292.89 54447564.86 47567913.41 43162710.79 13030782.53 57527324.62 59251624.14 44515458.47 44043559.86 9244.748337 9301.671998 40917538.74 47294799.08 37739620.43 33589419.75 (2S)-5-Carbamimidamido-2-(2-oxo-1-azetidinyl)pentanoic acid 762832.6528 1620813.298 1334440.024 908137.5396 881837.3978 627164.2835 1422188.858 892392.0447 916211.4529 1431321.747 1008396.095 680169.9755 441907.0288 438689.3352 528473.0533 490341.7891 722340.6458 513903.0116 366431.4011 372886.4274 338604.1858 597234.6704 425825.4167 632662.452 6266.097804 5996.649074 566265.8886 593377.9315 578396.0963 568543.7546 "(2Z,6E)-N-(2-Hydroxyethyl)-2-methyl-2,6-icosadienamide" 45300.50078 65987.77348 43618.17802 34252.02538 28917.62381 32914.8465 26450.09382 25247.43259 75620.259 77432.64824 55941.74924 205761.6755 69306.34387 31440.14909 38050.15939 45084.35478 144292.9476 107660.5797 39156.49581 535658.2462 42140.51046 33241.52423 40355.11025 29822.21904 25867.71734 27821.89814 82052.32455 98739.39617 92557.89839 93120.6684 "(3,4-Dihydroxyphenyl)(hydroxy)acetonitrile" 264488.7981 318003.6652 496535.8429 572974.3567 312059.3654 209698.7789 237593.9545 215961.3675 358860.9028 362363.5557 207222.9132 255154.2175 228034.6473 133820.7976 115747.5575 134129.5114 95903.25222 70859.89835 111747.7032 60381.15433 150168.5416 153776.8115 203803.491 244101.8936 1881.91577 1704.443769 183959.0435 219823.619 186212.9023 176765.2376 "(3beta,24R)-Ergost-5-en-3-yl 6-O-[(7Z,10Z,13Z)-7,10,13-hexadecatrienoyl]-beta-D-glucopyranoside" 1631599.748 1369387.741 1348232.47 1471279.445 1685005.496 1337634.404 1825765.196 1411364.75 1457547.64 1735579.505 1665526.415 1347594.089 1335373.068 1634123.211 906698.258 1286166.622 1380047.023 1193674.627 1465712.632 684258.0946 1015056.722 1661932.042 2138326.467 1264477.678 2628.301732 2385.450827 1582877.444 1730656.412 1395647.6 1379799.434 "(3beta,5alpha,6alpha,7beta,15alpha,22E)-5,6-Epoxyergosta-8(14),22-diene-3,7,15-triol" 57858.54501 250883.2001 324975.6745 586935.0206 237343.7842 487492.5875 248573.3461 48408.96274 38930.99841 279067.9343 38688.39038 364178.6498 145918.8642 46429.91811 271419.0911 204063.1451 84010.73433 43013.82993 56156.56546 51507.38033 372310.484 187757.9171 56617.02083 41998.71638 12993.55819 14074.3246 233843.3969 235663.8705 334859.9189 56330.39207 "(3beta,5alpha,7alpha,12alpha,24R)-3-({3-[(4-Aminobutyl)amino]propyl}amino)-7,12-dihydroxycholestan-24-yl hydrogen sulfate" 651373.276 614151.0555 784634.768 849370.9272 620888.4456 618539.7112 482661.3272 587688.8481 690761.8044 420082.4913 587984.0439 672358.3704 488099.075 464734.889 500149.9517 396185.7095 573414.1499 547440.3623 619054.2961 153540.0831 455622.9869 87528.40345 3020.806826 13219.1758 815.3795713 832.9800703 238016.2791 260252.8307 228696.142 263897.3561 "(3beta,5alpha,7alpha)-3-({3-[(4-Aminobutyl)amino]propyl}amino)-7-hydroxy-24-oxocholestan-27-yl hydrogen sulfate" 753736.874 673874.0748 1006371.21 808138.129 780361.5517 572458.3277 663654.786 779934.6973 835966.6757 819263.6636 910385.592 773733.4698 635587.9976 666690.1192 590849.6719 382973.9613 650930.3061 568032.202 532454.8009 170331.1887 477949.5445 120638.6389 40197.43292 18741.34249 886.9847768 848.0770011 309644.2623 268148.8115 276541.6442 255903.0039 (3beta)-Cholest-5-en-3-yl (23Z)-32-[(9Z)-9-octadecenoyloxy]-23-dotriacontenoate 322091.1975 307209.2865 394001.8686 385564.3347 293290.5966 276245.0798 248085.7037 284527.8336 358555.5331 227037.0805 293423.0468 312323.8567 232132.8946 256015.2588 237235.3092 211597.1689 281619.3689 285973.7634 303861.8467 92243.84791 226191.3666 53615.37616 2550.294712 10276.58403 730.6199889 729.3775635 120677.8479 136918.6621 136841.4169 149105.6817 "(3beta)-Cholest-5-en-3-yl (5Z,8Z,12E,14Z)-11-hydroperoxy-5,8,12,14-icosatetraenoate" 370032.0372 154636.5024 343007.9077 170321.7423 307970.3051 342686.4754 369024.1339 383770.6364 234161.9599 128995.1829 185558.9433 173031.5806 236834.4708 409815.7586 403317.7511 425202.1 275883.9716 127610.7057 109919.0287 399696.298 296235.3523 259123.883 408405.0554 273429.4317 1765.773713 1444.706885 366800.5461 549445.1633 131293.4238 133240.0077 "(3beta)-Cholesta-5,7-dien-3-yl hydrogen sulfate" 223650.7505 217698.57 126105.6588 110668.4496 122142.1691 238887.9675 179362.5742 142316.5874 178220.8718 279388.2575 200547.9636 580718.9859 435883.6815 532574.3143 582527.7864 599963.4718 1572854.554 991603.937 691036.0496 1389629.549 293934.7912 314301.915 282098.5005 167414.5911 1585.543557 1560.686697 415241.0787 449190.7889 511006.7104 505544.5158 "(3beta)-Ergosta-5,24(28)-dien-3-yl hydrogen sulfate" 211808.8089 227451.7424 217802.4125 133232.2674 431817.0497 374268.7827 309757.7454 544937.3947 245909.1009 304280.1256 339224.5047 384874.2556 590349.8233 497169.4596 531433.2575 492771.7049 394468.0417 297252.7891 435076.4075 239888.985 704445.3576 532520.9699 635071.5789 548714.9371 1423.678778 1381.238029 430834.3014 418961.4731 399968.9005 455467.8611 "(3E,5E,7E,9E)-5,7-Diethyl-9-methyl-3,5,7,9-tridecatetraene" 668142.7387 754528.3174 600995.9682 724448.1193 702891.973 578990.6464 645718.3047 636851.7854 669013.3766 598712.4584 655398.1864 593409.0397 669781.5161 671668.6431 644880.4242 797996.7474 741439.1009 582230.2236 715051.6262 645568.7391 756004.1159 684825.0498 705505.7943 682613.9632 14604.00182 16831.05406 826978.2161 758256.1998 767832.4293 775307.1224 "(3E,5E)-tridecadienoic acid" 3651268.032 3267938.428 2977092.166 5889309.549 1286664.603 1473819.678 1442241.275 2836613.605 2298355.414 3462155.908 1367048.436 4250017.058 4120745.375 2680710.28 2114116.619 1453122.535 2013997.969 1597905.914 2900514.625 1400504.26 3889742.9 3305101.214 2106686.048 2065019.14 148872.8585 172746.713 1509279.109 1415337.765 1471079.619 1389323.756 "(3E)-2,5-Dioxo-3-hexenal" 48841.22508 51412.2486 40674.83575 53309.98419 64433.06768 171296.5606 143659.4609 171185.8797 37363.8699 66053.69371 13106.88708 48876.35784 87415.89597 150885.637 181083.4841 179329.0314 129000.6534 124889.8416 181296.9251 60541.39934 77060.18794 80294.40601 50079.90036 77396.41192 14341.43043 3493.336588 91912.55977 75309.62146 105589.2336 95577.47846 "(3E)-2,5-Dioxo-3-hexenal 2" 255322.1388 189809.4781 127530.0638 174961.2234 199478.7055 352077.9327 48060.30356 264288.2087 179736.3262 842884.8112 192879.6218 404107.8411 276832.6552 926048.8331 926507.9095 339502.803 274162.8773 1063650.914 369623.2002 606086.8125 46158.65118 324931.0007 775994.7416 306023.7132 23211.91962 23375.7925 216641.0857 469507.3022 402263.4248 295363.2742 (3E)-4-(pyridin-3-yl)but-3-enoic acid 172461.3435 424436.0617 234839.0428 419810.7438 293639.5978 106525.2707 387229.1828 496025.376 207982.4976 244655.0892 301316.168 129389.5593 380131.9541 60848.45228 212120.4918 77286.77853 129133.319 115940.5434 128936.5928 20678.43844 98186.3471 165400.8836 89235.95269 40385.17965 2966.815031 2950.209306 110161.1687 102572.6835 149690.9004 150864.736 (3E)-4-(pyridin-3-yl)but-3-enoic acid 2 503324.9036 1305298.4 507295.0142 481670.219 442707.1368 336082.831 758738.6274 325820.3479 574542.1387 700986.2889 814163.4447 408063.7241 236477.4461 226957.9447 579532.165 244335.2794 484390.9882 348563.1575 218007.1175 26715.32125 294111.1658 427992.5338 323223.1919 203554.4731 1040.117474 1123.286492 323200.183 378132.3901 372584.791 539764.042 "(3E)-6-[16-(Hexopyranosyloxy)-19-methoxy-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.0~1,13~.0~4,12~.0~5,9~]nonadec-2-en-8-yl]-2-methyl-3-hepten-2-yl hexopyranoside" 2324823.993 2568230.659 2711419.37 1261984.582 1610591.724 1696703.431 1265407.432 1525893.69 2368373.725 2238943.807 1816711.591 1641181.136 1278063.597 683931.4721 1661704.613 1456771.634 1713930.135 1873791.819 768999.7944 2281774.087 1282350.484 1131101.412 1263092.363 1228737.593 2424.884032 2095.008196 2245801.563 1957964.564 1669152.686 1343379.967 "(3Î_,5α,22Î_,25S)-Spirosolan-3-yl 4-O-Î_-D-glucopyranosyl-Î_-D-galactopyranoside" 148264.7148 133206.0171 156858.0298 143669.867 139786.5687 136815.6398 116860.8978 127173.5276 151636.7556 109587.4843 142478.1436 157118.1614 129234.4395 129903.8284 133234.1159 125730.4368 149731.369 154880.164 177536.1352 74309.58566 124080.9088 46720.00804 3819.882148 10478.86771 1094.337152 1092.476223 86329.66694 87628.04522 84273.88578 105956.7065 (3S)-3-{[(3S)-3-Aminobutanoyl]amino}-5-methylhexanoic acid 1539254.125 1790126.613 1381007.814 1045511.485 1276473.902 452779.8054 441917.0674 97275.63196 4300572.55 3513294.703 2555885.681 582956.0499 841527.0394 702735.4875 763079.0825 699220.5747 1046297.572 561963.8169 401706.8445 3477928.648 1935346.047 1170773.067 965114.2412 885741.1676 2083.292528 3102.708666 1149427.873 1250926.589 1320312.802 1095014.477 (3S)-3-{[(3S)-3-Aminobutanoyl]amino}-5-methylhexanoic acid 2 2409596.374 2846213.737 2411594.63 1677227.045 1889396.523 732278.054 1280144.328 272057.1567 4095115.037 3798811.05 2788320.095 682974.9916 1103952.828 830944.0599 840832.9102 985903.6051 1392922.799 501016.0142 575354.2731 3405058.472 1726953.621 1420127.244 1020961.27 1390021.326 6898.737733 5980.948709 1473949.03 729462.3217 1494013.237 1502258.952 "(4E)-1-(3,4-Dimethoxyphenyl)-4-dodecen-3-one" 677966.0931 612382.2472 794896.0189 514572.5331 667603.9768 375015.3499 293332.9551 405957.0902 965212.6251 769349.975 520150.9962 212538.6293 308824.7244 379233.2981 105675.3328 530693.3467 471681.6018 406839.9891 343471.8829 241224.3645 451081.188 401894.4634 372765.0005 711597.131 38655.80234 61210.18272 636838.4792 435519.7185 495765.2702 404262.1234 (4E)-2-Amino-3-oxo-4-decenoic acid 3273395.94 5488447.249 2732210.965 3455056.888 2298724.588 2141338.974 3261649.321 2287811.547 1974177.697 1941617.764 2164351.914 2121144.611 1372011.691 1788243.128 2069589.62 1440949.901 1416794.284 1413508.469 1725628.315 1108972.39 1308713.672 1695116.78 1225587.565 1601169.279 4849.617707 4328.983561 1911262.686 1922369.257 1805424.221 1830566.21 "(4E)-2-Amino-4-octadecene-1,3-diol" 164913.8863 195489.4741 157187.6697 185089.2607 196753.6129 145771.3446 172401.1845 243025.4404 135623.9505 155300.2222 274482.6049 124332.6814 99920.92863 149192.0102 132769.5894 151372.0131 127006.1468 78111.06161 97449.59834 135874.6847 133353.8736 29385.28728 54993.3766 53970.48404 4737.378152 44884.32963 144349.2408 139956.1713 143081.3269 136534.8552 "(4S)-6-Methyl-2-oxa-6-azatricyclo[3.3.1.0~3,7~]nonan-4-ol" 515129.8594 952585.0985 1138558.804 819792.6721 738281.9754 452898.4957 689898.1227 403913.8903 1167045.222 1270286 479995.3935 585951.303 324391.9297 496679.9742 360499.3012 528829.1196 328411.1326 474269.4097 421011.5314 248576.9211 341164.2493 437368.2692 463980.1746 888964.9322 5833.35885 4541.887273 525533.0845 508841.8582 510503.0107 508965.4661 "(4S)-N-(2,3-dihydroxytetracosanoyl)-4-hydroxysphinganine" 127075.9902 117849.5788 131245.8323 35524.99519 130066.3413 101562.6873 124240.434 120534.8669 139410.3868 135947.4253 145913.3132 137764.679 150836.6551 134967.6749 144996.1452 128695.9517 143945.831 156534.2903 139461.7259 174917.3861 161331.6599 113913.8595 1935.925132 122421.0182 15161.68506 14504.39794 143447.9462 155863.9519 145621.6834 149637.0152 "(4Z,7Z,10Z,13Z,16Z)-4,7,10,13,16-Nonadecapentaenoic acid" 12475.59255 22973.28061 31559.2043 54999.14147 67854.80251 16876.54652 44979.46084 34283.52691 7801.342111 9444.068577 23054.67082 55562.91147 17800.3081 35497.83691 22459.87168 8228.7943 438921.9357 9761.856943 36381.18341 12115.57292 41130.59055 19089.03604 54092.10274 35548.66515 3465.547861 3266.99716 33144.08649 38765.53337 43706.82349 41375.06988 "(5E,7E,9E,11E)-5,7,9,11,13-Tetradecapentaenoic acid" 275612.5782 198271.133 327193.8059 577195.5931 190831.2637 176981.1806 196119.5566 186472.5357 266873.8428 166729.7058 200807.4106 391502.5181 166214.1827 140340.3738 181916.8643 148291.7955 161575.8465 136744.1989 238250.5481 97402.93766 120702.9803 142288.0879 113706.9694 144008.4401 4572.179702 3971.879791 173625.2842 157284.2382 204984.1811 180155.0491 "(5E,7E)-8-Nitro-5,7-tetradecadienoic acid" 417611.0606 737874.8161 801427.8964 130284.6874 326563.4251 80180.89741 415906.3676 132314.643 548608.5838 389571.99 261377.7619 143025.5893 163319.5287 108158.5834 150511.5841 128001.4176 141975.5934 244791.1849 187949.1859 13873.90991 71299.47363 124016.5111 101179.2105 91879.30782 1798.230232 1744.623871 227354.9772 245004.2565 269054.4013 250106.7745 "(5R)-5-[(1R)-1,2-Dihydroxyethyl]-4-hydroxy-2-oxo-2,5-dihydro-3-furanyl hydrogen sulfate" 16309223.3 20447663.76 15584725.41 10845739.66 17833424.25 17379964.7 24442146.99 19227464.6 10914283.5 9077494.719 9475185.054 6261862.903 17666341.98 19358239.74 14411094.47 16871474.21 12745800.57 9602526.402 15721167.54 6672128.189 15772976.93 13983721.67 11663811.38 12336974.45 1620.514571 1556.316654 13925940.47 14298799.31 15229451.57 15283655.77 "(5Z,17R)-23-Amino-20-hydroxy-20-oxido-14-oxo-15,19,21-trioxa-20lambda~5~-phosphatricos-5-en-17-yl (6Z,9Z,12Z)-6,9,12-octadecatrienoate" 1906215.316 1710127.256 1836791.901 1202992.656 3191743.015 5442318.114 2032956.394 4604813.517 445280.308 1902186.877 2460339.68 2996814.736 6363338.719 3537020.493 4033388.131 3569490.639 3838658.53 2738634.337 2756977.662 4346446.985 4836921.945 3074115.628 2776910.36 3385375.689 7917.004662 6502.612596 2902488.879 2754156.08 2704458.244 2664929.243 "(5Z,7E)-9,10-Secocholesta-5,7,10-triene" 17043343.36 18879350.43 17356771.76 12120414.96 19680441.5 8505846.2 10077713.94 12993309.82 15065002.13 19574860.56 22389889.51 23541952.23 22819452.65 5311229.988 7740665.931 6355087.024 9454347.507 10838599.02 13700730.2 14336571.79 20085354.59 13478043.63 14381945.18 20740990.81 10281.17632 11136.33469 16466711.29 17158424.37 16115366.33 15132799.39 "(5Z,7E)-9,10-Secocholesta-5,7,10-triene 2" 29535.36216 14608.44511 35615.8973 91805.02365 49648.07427 50697.36811 26151.54036 33324.53218 21937.58154 103188.324 20991.48544 30935.4886 44015.78442 30960.32722 56425.19107 57432.0298 48450.02967 40504.07087 43424.10937 30314.73462 92285.56904 59033.0172 65039.83971 50055.32215 1542.505963 1397.041631 60519.47015 55914.19304 50428.28622 35562.70053 "(5Z,8Z,10E)-12-Oxo-5,8,10-dodecatrienoic acid" 433343.9381 519377.3354 416549.9148 491601.1437 339013.6057 305668.9369 347444.9709 326995.7404 379912.8112 369203.9704 338767.5862 288159.1166 230910.7708 258061.0925 295276.4585 250166.7507 208342.7978 254489.7118 269578.3042 212712.743 200230.1828 247384.5853 227703.822 272236.0504 5186.694103 3479.967455 267200.6549 270886.7374 255699.812 267052.9815 "(5Z,8Z,11E,14Z,17Z)-5,8,11,14,17-Icosapentaenoic acid" 668835.3056 826841.831 652054.2944 223406.5726 418091.8609 271400.0588 369726.6523 620118.2904 548514.7778 596922.3603 758757.5551 904824.0035 696933.062 202814.1882 260528.5741 298160.1005 421659.3184 376341.1209 499655.2151 654051.8968 614072.1852 354106.6493 307778.4525 558755.7699 5231.967051 6301.52734 481058.5753 499712.9604 512425.7091 641263.5662 "(5Z,8Z,11Z,14Z)-N-(2-Hydroxyethyl)-N-propyl-5,8,11,14-icosatetraenamide" 40884.97914 39213.70289 24899.40213 29665.66876 22373.54507 29706.57695 23871.9554 19917.57624 29600.82942 39623.5053 45256.8014 120268.7583 67095.76161 29839.50851 46286.50015 44351.42395 175017.0937 80519.30523 50773.67341 208591.4504 38522.06919 40337.36442 32387.52444 14984.34805 23346.34421 25110.04747 71764.67886 55184.89476 59893.08069 59359.07909 "(5Z)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-Hydroxy-1-octen-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}-N-propyl-5-heptenamide" 1301046.05 1195239.817 1128373.849 2271990.92 1461729.621 1459053.711 1557978.538 2024093.295 511276.0198 592946.4276 394629.677 954577.2837 881388.8102 1059574.828 1258121.459 586951.2879 751096.4344 581026.6779 771686.0666 1076593.194 978614.7803 1135366.262 644828.5076 525173.3951 10565.97972 12384.63315 1162212.994 930524.2534 1103079.326 930229.2045 (5Z)-N-[(2R)-5-Oxotetrahydro-2-furanyl]-5-dodecenamide 149861.3092 123886.7676 148022.9008 393938.0775 175558.8639 156960.354 161430.6365 138142.6222 99690.20213 98027.20283 216031.2349 83579.22752 105115.0571 120332.3347 126448.0279 116480.5785 41451.99727 58326.02312 85562.91979 62198.88213 78128.18912 109384.6085 234770.7681 169125.8888 10986.84079 11018.15041 154576.9275 152509.921 104865.2014 93335.43911 "(6aR,10aR)-6,6,9-Trimethyl-3-octyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol" 467332.272 253387.4136 736317.9253 29331903.8 6711282.777 12059827.63 3972406.613 7153369.575 642404.9056 788094.599 1475047.985 931801.9944 3841272.914 3023781.478 5962404.639 7682260.038 892071.1001 739855.6917 1874129.989 15529.53654 10222053.8 4641413.69 5515567.2 5973612.999 2506.814264 5194.78502 4777959.357 4812540.307 4729139.294 4591441.297 "(6E,8R,10Z)-8-Hydroxy-3-oxo-6,10-hexadecadienoic acid" 408211.2205 445978.2388 501616.7773 855972.0582 1497758.095 1981162.824 1732342.545 1944628.719 382985.5076 406785.4708 459796.7033 398634.3442 1605481.762 1344180.44 1778958.69 1886587.858 392364.1167 370174.2156 467449.8107 188005.465 1408503.766 1407039.948 1200524.351 1681418.224 7910.708272 8519.609273 927993.0226 951568.3987 989851.8209 965205.4852 "(6E)-3,7-Dimethyl-8-oxo-6-octen-1-yl acetate" 211154.3358 242641.9426 267050.7432 276574.2182 235155.3001 188455.5314 263830.3003 241469.7681 159005.9019 171501.7887 164756.385 177049.165 174217.0453 134610.7633 186361.1595 133424.5085 109661.9736 152279.7204 146398.4527 132455.9 138372.5143 166394.5464 138120.1645 153061.8865 4119.838949 6165.770473 173088.0981 174030.8646 160426.4224 180642.6512 "(6R,7S)-6,7-Dihydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2E)-2-methyl-2-butenoate" 93201.00417 78589.70741 135501.7851 45961.56793 6919.805421 5065.328981 5881.012708 5247.188778 134245.3353 72416.43806 49452.14779 39226.20288 4983.429152 6624.311772 6001.985843 4825.879787 32937.35795 41357.01696 29954.19799 13007.74277 5953.672437 6079.655929 5124.422777 5285.560946 1193.816412 1204.041169 28261.0558 27133.89199 40570.67866 36159.17881 "(6R)-6-[(3,6-Dideoxy-4-O-{(6R)-6-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]heptanoyl}-alpha-L-arabino-hexopyranosyl)oxy]heptanoic acid" 183162.0584 178182.674 71874.77595 161813.0066 132215.4594 285696.2159 217132.5501 157257.0555 86055.26219 127938.0832 240451.6104 513499.2913 515423.4839 435428.9599 663008.4275 690597.6534 1808686.307 627734.9679 846906.8516 1861245.804 316167.4888 379132.9793 310557.8782 108941.0213 3316.302782 3328.836408 494063.8064 539826.6919 536753.2374 314999.6456 "(6S)-9-[(2S)-6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-2-yl]-2,6-dimethylnonanoic acid" 740599.4422 572072.2595 597622.5617 13746650.92 376813.161 362009.1547 727220.1922 350901.3852 483397.8916 309285.0657 296929.194 568273.1306 234981.8384 131423.3814 1255329.019 586951.2879 587778.6597 333218.6686 551464.5312 783826.0716 235272.982 407612.0124 548469.3689 209442.8902 19113.84634 20703.68053 777501.1097 643911.266 671554.1555 702364.5973 "(7E,10E,13E,16E)-7,10,13,16-Docosatetraenoic acid" 506041.9185 463021.2996 523760.5982 1053829.714 776608.5431 839435.247 767558.1653 1033573.77 469160.609 538045.4598 626610.0948 544072.4293 862915.4079 775961.1461 856637.0439 801994.2813 758280.7852 587023.37 695563.6812 346406.6668 761311.7015 689980.9219 640044.9458 554891.0454 11694.59395 9518.202363 612727.048 626507.2398 611992.7475 680819.9459 "(7R,18E)-1-Amino-4-hydroxy-7-{[(9Z)-9-octadecenoyloxy]methyl}-9,17-dioxo-3,5,8-trioxa-4-phosphaicos-18-en-20-oic acid 4-oxide" 717219.5812 928943.5851 938555.2628 837784.3143 797174.8627 593936.3793 839417.9897 679407.5039 925987.6927 922354.1489 806466.0895 740474.5046 591479.7978 467535.3651 582202.9409 650265.4061 648997.3177 524561.071 541211.9629 680130.1206 624030.7165 564372.8708 590430.1423 702264.4176 1410.40209 1436.374822 650792.6419 649474.3602 672449.5254 621209.9714 "(7R,18Z)-4-Hydroxy-N,N,N-trimethyl-7-[(9Z)-9-octadecenoyloxy]-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide" 29220956.38 75090054.94 74136641.18 87471182.19 85692297.11 64918083.55 30764769.47 85961047.38 73511408.68 74708359.42 76720330.13 68921350.19 37769144.2 81401327.73 61528875.64 68809495.61 50829744.07 51004196.76 31454673.55 61670596.26 95124013.21 36518545.64 41569792.15 101576107.6 10929.25677 10111.7116 84512703.48 64146727.37 81266586.21 59636265.84 "(7S)-6-[(1R)-1-Hydroxyethyl]-2-imino-7-methyl-1,2,7,8-tetrahydro-4-pteridinol" 352926.8915 633639.0371 370244.8339 197680.3192 553050.5158 601931.5402 751394.9146 395070.6901 543463.557 490964.6269 625755.7573 663939.0972 538906.7333 620719.7694 499596.3465 406074.4962 359820.1584 388132.9662 505006.0898 186631.4153 758331.449 1490226.086 923343.9149 770056.5021 22046.92329 22905.7428 573106.3937 470648.2992 618097.323 430894.3785 "(8E,10Z)-8,10-Tetradecadienal" 608854.3065 574548.2228 475693.7142 571608.2137 570747.1553 559265.6235 494334.9907 502195.332 517777.0941 466493.5617 429726.5866 401881.2794 562209.5317 571208.4628 527003.4961 567078.9959 508756.3999 515609.0702 668053.7519 468176.9491 496371.4968 446649.1043 506460.4813 397601.6724 10600.19705 11495.77642 638735.138 543524.8614 520569.5642 419061.6351 "(8S,13R)-8-Amino-1,1,4-trihydroxy-7,11,14-trioxo-13-(sulfanylmethyl)-2,6-dioxa-12,15-diaza-1-phosphaheptadecan-17-oic acid 1-oxide" 746324.3227 1183209.702 1109501.388 347956.1339 310878.5798 185151.9408 300503.4723 101288.2896 500487.7114 526734.0782 326808.7835 212746.4709 116409.3601 126452.7471 173760.7655 257292.6831 128576.0325 339484.3841 213516.8603 9695.063492 77391.4721 119385.7924 133880.6819 392032.0584 3827.702745 3730.322792 246917.4556 274837.1145 286090.5183 271300.5853 "(9alpha,11alpha,13E,15S)-9,15-Dihydroxy-1,11-epoxyprosta-5,13-dien-1-one" 1256278.734 1609465.991 1895943.198 1113964.681 1039557.525 686600.3119 800169.1354 731902.4398 619291.0931 1076508.444 964347.3405 615521.853 677825.3652 661141.3543 464597.503 624892.1666 467171.5784 535301.6972 487696.9457 429697.7358 494351.5609 496012.6685 640070.3777 847182.8153 65391.48991 59281.30017 878076.3173 848879.1823 741106.327 744997.4192 "(9alpha)-9,10-Secostigmasta-1,3,5(10)-triene-3,8,9-triol" 1686278.263 1139562.479 1040494.815 831018.1632 1024798.705 478891.9108 179948.4745 641156.9171 762955.1565 1016040.973 1319467.465 2205357.268 1170748.893 837113.8642 689593.6356 210468.8025 916723.3823 930348.5049 1216862.596 8924504.789 1717529.131 1346741.499 2800071.685 1630471.067 14352.62109 17215.62248 1884320.834 1901882.185 1844577.332 1754346.645 "(9E,12Z)-linoleic acid" 5557924.012 6872491.294 6537931.354 4449428.388 4166365.41 2885425.395 3905721.724 4214835.611 4646970.822 5036259.223 4867503.586 5500802.599 3473610.483 1550758.762 2046532.019 1951187.443 2408660.012 3348702.587 3525485.835 2914160.4 2565916.411 2263107.628 2182935.33 3843962.664 5203.944341 6267.776005 3625774.12 3677720.659 4014820.764 4646372.255 (9E)-N-(2-Hydroxyethyl)-9-octadecenamide 796729.1212 31337365.06 579641.8089 634299.3028 23132948.16 467309.425 607928.3284 671804.3655 26452191.78 595171.6079 534052.6084 572189.2992 539698.4404 27322206.79 25691149.69 27979268.84 680666.3265 667346.5085 28578680.05 27446977.01 646936.8301 630568.1497 35261880.06 24971289.04 2828408.193 1723233.999 742251.5418 782839.6377 812687.2192 682608.0721 (9Z)-9-Hexadecenamide 10121533 10294841.23 9183996.322 8958650.762 8441480.523 8439904.331 9155763.723 9011468.651 9417279.991 8716618.969 8457566.106 8799996.788 9027057.208 10047164.38 9390133.609 10267440.2 9517461.567 8803239.214 10123879.87 8948488.688 8898208.647 8397579.588 9845409.613 9195958.707 11041.33487 24652.0806 11157641 10474668.21 10320521.85 10367415.14 (9Z)-N-[(3S)-2-Oxotetrahydro-3-furanyl]-9-tetradecenamide 1146238.952 1005078.067 855448.1728 1544979.874 1058861.712 1514825.974 1718679.189 1596198.58 439592.211 361862.7326 908931.2586 1209367.646 1145552.582 1120739.943 1731172.659 1061095.723 446622.9722 624493.1217 691377.2696 448271.7323 989855.2488 1062067.543 1047221.809 1319111.47 7087.592695 7475.369611 900746.4371 939087.1941 907613.3333 927835.7734 (±)5(6)-DiHET lactone 2135750.278 1013535.364 552532.3019 622042.6676 757215.7482 472734.58 329109.9408 377360.5812 1474057.257 824906.779 671798.8107 1404498.966 484493.3708 713437.2007 288549.9372 320991.9312 367507.9173 534611.9098 233815.2131 314702.3951 991773.9771 550560.292 223542.2092 411808.707 7343.937306 8608.001506 628460.0984 734390.1478 628932.0567 626209.0739 "(E,E)-2,4-Dodecadienal" 737893.6866 623888.6264 353317.6944 594762.4245 498162.9132 466198.7574 514225.5648 510241.0565 629600.2816 503897.2623 544124.9306 484707.8704 565252.2163 587218.0914 561756.8395 575886.2799 561212.9067 511866.2297 584780.9914 539264.9968 603330.807 527401.0985 571559.4664 464947.7002 99175.8759 106012.9392 645701.4516 616039.0382 606604.3372 615594.0471 (E)-5-(methylsulfanyl)pentanal oxime 35318915.64 52486123.52 44901286.42 64591889.32 73469273.79 85999798.5 67556426.93 42860476.63 95214846.39 47715869.36 59964309.53 202666661.5 112672848.9 75844695.41 58474312.74 63914142.28 49507022.07 68205346.05 72704143.6 38218765.02 151473310.2 73424973.79 101903753.7 111982563.2 17739.56145 14392.13228 50183573.11 49512005.41 62371318.5 43001463.87 (E)-Aconitic Acid 720202.4121 910474.872 844958.5399 818504.4457 645215.6946 687747.2677 807363.4685 735361.2751 573259.4506 579007.385 461342.1644 290743.1864 530799.9178 685869.2208 618741.5189 668562.253 482845.5172 533312.9365 667631.6784 611017.1837 504243.88 513978.2586 353027.5392 580014.2487 5128.41533 4935.945995 517158.0864 543167.8177 563708.3859 569378.1125 (E)-Aconitic Acid 2 6652979.499 10195739.68 8956817.832 10919966.02 5441022.327 3898296.188 7013585.853 6227985.002 5856113.761 5844948.113 5895447.981 4686660.163 3255083.927 3334513.294 3874286.698 4145522.257 3521467.023 3976938.643 5119406.21 2394606.807 4033523.689 4167693.583 2677481.023 4284172.173 1623.674381 1644.956378 3727268.046 3891338.151 4141819.159 4160237.59 (E)-Furazolidone 6255432.117 8626060.696 10145219.38 13338065.57 7570117.167 11465028.59 8448374.747 7603970.709 11143058.91 11855050.4 8078917.391 6928734.648 7313106.672 9553247.957 8951740.03 11035615.47 6331053.221 9257643.62 6440352.281 4165654.41 9155133.516 9038524.413 9694317.375 14102931.83 5324.053432 5544.788783 8989913.485 8086994.59 8733932.979 8277080.185 "(R)-Tetrahydrofuran-3-yl4-(6-(5-(4-ethoxy-1-isopropylpiperidin-4-yl)pyridin-2-yl)pyrrolo[1,2-b]pyridazin-4-yl)piperazine-1-carboxylate" 16197231.36 16265401.7 13810426.52 11422793.41 20141093.67 24478060.62 18608405.44 23758704.6 15149461.68 16142280.3 19094344.95 20849340.28 22099111.01 21630823.48 21306894.14 19804744.79 21713187.97 19867902.28 22679640.05 26389021.04 22379691.7 22789778.87 20344266.66 20069321.66 8088.502625 7401.835355 23181163.05 22459263.97 21663038.12 21908038.86 (S)-(+)-2-Amino-1-propanol 1592694.282 2078437.254 5011498.348 718738.0793 7171743.412 2932928.072 8227158.57 1080728.114 6379638.49 853301.6926 943602.5414 636992.1566 2898721.4 2192108.994 10349480.61 4769878.385 455528.1653 765952.5127 601200.1947 2019066.514 1914552.026 3653215.479 6880621.056 10031608.21 35074.42344 23365.39801 2303073.007 4006166.676 3986113.851 3795707.816 (S)-(+)-allantoin 55650051.29 57872360 52858222.07 40816952.44 52658506.78 47962954.77 66349373.23 52911732.89 60766816.15 58637922.41 60389575.89 45685791.23 51552096.63 54989204.54 52478969.56 51390060 50254154.43 50622529.87 60613650.62 43810576.92 52068427.23 55397137.09 48235681.37 52113482.72 4801.534989 4913.995341 45358768.29 48220755.14 50123507.41 51922210.69 (S)-2-amino-6-oxopimelic acid 305773.4514 354047.5164 200160.9306 462474.9699 264840.04 242064.0646 252466.442 178341.9864 492830.165 370077.6943 484684.9315 653621.6856 511577.7639 224511.5868 327873.8928 266608.2188 436329.1366 466562.5145 314326.5923 132994.2686 513811.4724 483241.8834 329882.196 421187.9379 4873.271997 4977.510535 398657.4732 403611.963 419309.7268 403536.6568 (S)-2-methylbutanal 81928.7389 121646.751 108039.4404 303284.684 91379.3107 50411.20822 106097.8662 83515.32079 51477.42207 55536.54143 54704.26708 75722.53665 78232.3243 57196.10052 66777.24565 35928.00927 48365.26494 43950.09204 76661.00834 57771.78701 57861.12468 68641.57022 51606.38455 53626.49306 2199.192889 3610.278857 73804.14596 62093.71895 73409.44674 69082.74388 (Z)-dehydrobutyrine 648258.8477 753575.2217 302079.931 648721.6867 505014.6188 650686.6211 609668.6256 556792.3418 878354.5108 921779.9332 696455.2074 529355.1318 445247.6189 471550.8068 468544.2095 574575.4672 473322.0229 655287.1016 110191.9591 129546.8663 478052.684 387817.5291 381813.9108 585140.4215 41098.70442 38321.00295 541740.565 647714.5714 659009.8414 628128.1378 (Z)-N-[(2R)-2-Amino-1-hydroxy-3-{[(1E)-N-hydroxy-5-(methylsulfanyl)pentanimidoyl]sulfanyl}propylidene]glycine 4855499.407 6778950.639 6278698.542 4138846.263 7330000.798 12952230.63 10798695.1 5600583.518 12249160.02 8010797.518 5696774.76 12076306.32 14245732.31 14981866.11 14284258.23 13354179.75 12684359.6 12605557.21 11455755.53 3236655.015 12471161.56 11744170.06 10693637.6 10673749.79 15090.3723 15955.25439 9921640.983 9360187.07 8920311.617 8162318.693 [3-(Sulfooxy)phenyl]acetic acid 29223159.22 28565318.66 40909409.56 22832732.76 23853212.45 18825157.27 37535627.53 26006351.01 25977330.6 27224844.08 22363054.24 8958464.282 32017259.86 18997930.27 15722848.99 25911901.23 10432665.93 8680269.519 11591546.96 4082664.166 33308409.47 17273994.3 30673103.86 30451658.26 1851.955823 1867.005417 22244722.28 23740935.04 25448352.41 25400963.12 "{4-[(2S)-5-(carbamoylamino)-2-[(2S)-2-[6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido]-3-methylbutanamido]pentanamido]phenyl}methyl N-[(1S)-1-{[(1S)-1-{[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-2-{[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]carbamoyl}-1-methoxy-2-met" 137250625.9 145828059.1 143084902.4 133521797.9 138761788.2 132949658.2 139330015 126675419 151246991.3 156196589.6 158482854.7 149449227.9 141077483.8 137402087.4 149646743.4 152082827.5 161502036.9 159065052.4 144709711.6 148134592.5 138901706.4 139814401.7 110662989 133916576.6 18409.41716 16027.4418 116459638.3 123547639 127409864.9 128358438.9 1-(1-Acetoxyethyl)-7-isopropyl-4-methylene-2-oxooctahydro-1H-inden-5-yl (2Z)-2-methyl-2-butenoate 584384.4713 424623.2074 236410.4751 285101.7999 433097.4524 190372.9324 137209.5912 199368.0886 598724.6895 442632.335 381286.4241 887504.0832 280805.7888 238553.8951 177574.3672 145602.1413 128835.3499 166523.4767 128361.0507 192176.6331 358998.7914 228480.7659 155121.7871 294758.076 22847.91433 28308.63824 311240.9112 238217.6598 268074.6561 276762.2736 1-(1Z-hexadecenyl)-sn-glycero-3-phosphocholine 1405038.998 1371106.855 1171162.091 1414997.497 1914722.462 1283585.329 1383642.107 1395494.686 1700127.217 1880399.886 1616912.755 1854162.83 1605236.667 1247655.75 1230721.553 893303.5615 1383836.929 1309728.608 1329506.198 1751862.238 1349453.024 1349453.179 1607237.513 1345543.923 6963.837297 5864.820885 1297550.07 1161495.087 1276900.235 1234202.009 "1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine" 102885.4392 59732.25237 62757.20841 87895.77189 59419.67139 26773.62448 83343.55435 41961.53632 59528.53083 64247.18215 68157.17831 68847.83149 94417.04827 71913.11879 83230.92485 85052.48302 94321.94921 45786.73192 89417.8929 89163.81582 93165.98937 54444.50516 7447.179334 40654.88958 3799.729707 4612.350202 88244.10852 76967.40623 86553.95998 83569.3045 "1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine 2" 299590.7023 254735.9853 169248.655 208475.597 599715.8354 251818.2033 126262.5058 216071.2248 310597.7491 214114.3391 377942.9426 225105.0194 123539.8463 212363.7168 194972.8129 333474.4783 551567.3122 686432.8814 524631.7417 536420.2683 114491.6568 136982.168 110954.0986 473452.5268 2680.391476 2432.727562 317283.0681 399018.8065 230305.0938 237474.4651 1-(1Z-octadecenyl)-2-oleoyl-sn-glycero-3-phosphoserine 292043.1717 306353.4718 251129.2729 350970.2963 186639.6593 443752.0102 555395.0825 269704.7614 383270.9256 282165.4076 283175.4498 459913.6917 76195.09879 480791.5489 407310.1842 189120.0247 202302.5959 269807.7306 131725.8394 855804.7101 286206.2311 658638.1648 584212.451 155249.924 1773.756555 1609.864267 198342.3123 272427.7843 251733.8464 328274.8853 "1-(3,4-Dihydroxyphenyl)-5-hydroxy-3-decanone" 1003915.92 1157727.659 2406217.906 1036648.116 474066.5677 390590.069 616848.7188 374123.5758 2965167.297 2535017.93 1425102.729 1981458.562 292651.5701 251985.4154 324453.6822 352633.64 379340.1194 649286.4495 403850.555 267465.4464 209204.6545 295167.3605 249883.2436 419033.5143 23520.07621 26456.47731 744624.2606 791768.1477 752641.221 661964.5345 1-(4-Amino-4-carboxybutanoyl)-2-piperidinecarboxylic acid 1074199.478 3454482.933 3936120.462 2283845.805 1334608.886 2112416.618 2414047.962 2037033.988 1701040.596 1017985.921 1097196.463 877530.7319 1353704.942 1742679.82 2174520.579 2009526.732 975943.8669 1603914.347 972422.7979 1771649.943 1263413.692 1440332.014 825575.5751 1881929.414 20646.15302 19730.44228 1434197.375 1508026.58 1418586.151 1386576.333 1-(4-Hydroxy-3-methoxyphenyl)-3-undecanone 141336.8894 335028.2224 345810.9764 159969.0028 139099.6146 518481.6366 318471.8841 198448.9595 250023.2182 132949.1011 141481.6729 739678.1076 404243.0362 254408.3051 270548.8024 303512.3569 92187.54331 100815.9207 88517.07076 77221.73449 266017.9142 388400.3514 150815.6185 416256.4188 63931.68658 57427.64364 175850.525 169529.3247 167950.0786 268080.7452 "1-(5-{5-[(2S)-1-(1-Acetyl-4-piperidinyl)-2-pyrrolidinyl]-1,2,4-oxadiazol-3-yl}-2-pyridinyl)-4-piperidinecarboxamide" 83404.55131 109767.1309 426824.6459 11363489.88 525820.3174 202255.2205 426617.7686 228823.1968 217007.6411 35962.43856 62980.37677 22988.65321 74928.85051 45430.26612 83951.61903 103717.3978 22158.86653 30518.1417 23382.80155 118899.6145 262784.4607 3356381.767 100632.0988 84412.94913 4183.807953 4090.056443 609771.0685 634713.867 657906.4386 707664.3731 1-(Aminomethyl)urea 120142.6883 128706.5591 152139.9956 61700.8087 129340.0184 117652.0106 83673.49236 74719.08534 122658.3571 115609.577 121616.1959 59503.69322 63326.46768 49989.69619 33584.14588 104409.3403 62438.9099 49275.56844 42543.79702 48188.41588 60611.84481 49218.25889 97262.03728 88130.34135 585.1273439 630.2121815 41168.83373 56101.21915 115738.7377 53741.49119 "1-(Methylnitrosoamino)-4-(3-pyridinyl)-1,4-butanediol" 328336.8656 343395.6291 313236.9823 135661.6442 17131.75729 21066.86219 21341.74695 14098.42965 719924.8786 257317.1836 458447.4362 399885.9295 18392.73269 17619.74349 18350.71545 17520.69214 43706.82711 45871.60865 36096.48143 97565.12807 20069.83768 19704.95782 14285.0385 24772.59098 5085.376641 4810.982446 104888.2213 96954.27154 102318.3449 89445.34797 "1-{[(3R,6R)-6-{[4-(4-Biphenylyl)-1H-1,2,3-triazol-1-yl]methyl}-1-azabicyclo[2.2.2]oct-3-yl]carbonyl}-4-piperidinecarboxamide" 1930647.747 1410801.59 7376159.552 1606956.973 4649351.5 1228135.014 552530.2112 947540.8832 289737.1201 784386.8561 1207436.36 753257.5899 971077.1945 2993035.506 850507.6111 2474697.031 605809.9627 448540.0686 535739.4406 1110481.866 648785.8066 858193.5597 801377.071 1565497.484 5224.242865 8811.403179 1185432.297 900370.1615 1063310.188 937602.2593 "1-{[(3S,4S,5R)-2,3,4-Trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}-2-pyrrolidinecarboxylic acid (non-preferred name)" 2944772.775 5366420.988 6499568.164 3492472.291 5663719.612 21714795.6 9424680.307 3207982.88 30914227.32 11157259.8 4665999.656 12357670.78 14736491.62 17297959.83 16341119.4 32346226.26 11205009.69 24638944.23 12452071.86 2031363.673 21611242.83 21192906.81 16709549.08 25732641.57 7702.473137 7826.430763 15303111.06 13926350.82 12394634.3 11700060.37 1-arachidonoyl-sn-glycero-3-phosphocholine 281948013.4 267770481.2 221537169.4 193591226.7 462960785.7 285860402.6 241402983.6 282010313 315844128.5 339931366.2 437398292.9 404961438.4 409757878.8 253574123.9 280236094.9 240360028.7 273751957.3 239562939.3 227773936.3 121447055 162760734.9 389649873.5 340447056.2 364668524.7 10810.99242 9252.812062 290992628.2 301091829.9 279204092.5 268475277.8 "1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate" 23344797.77 23447898.03 22341323.07 19854151.13 24504983.52 24894820.33 24994067.89 24191912.54 23380379.9 23646132.29 23448358.13 25173304.05 23092521.68 13071800.41 25489602.28 24178274.86 25138153.98 12431885.24 13160713.93 21273159.77 23746789.8 24789513.27 23993253.37 23128726.79 36144.35169 35902.99447 24059594.48 23872729.69 24177589.18 23569748.47 1-heptadecanoyl-sn-glycero-3-phosphocholine 3404157.3 4757623.359 10620635.25 8566002.691 11323618.11 12113953.07 12399774.4 11526145.31 13024797.26 5633632.507 11512616.64 12182434.01 9142021.971 9799836.989 8323019.419 8300712.857 8243342.193 10716288.61 9118078.305 9578076.864 7373502.902 11293991.79 10188579.16 9756929.588 7992.775927 6826.433197 9486934.478 13256483.81 9083272.697 9258144.614 1-Heptanethiol 18672.36305 6661.806985 22032.76191 18575.21587 23405.21386 9283.492749 24448.91017 14496.84183 24976.23779 30735.29868 5477.2553 23608.76361 21660.78134 17837.83625 5610.887231 27615.42584 22544.69287 20945.35374 17375.81582 19400.18286 21955.22136 31754.73074 223959.2242 40009.88992 3288.754199 3424.391119 23232.49074 22608.72189 29563.62234 27663.19147 1-Hexadecanoylpyrrolidine 32851245.39 31275877.17 26400062.72 26648450.29 23114396.52 25381814.19 25440151.19 25949032.46 26411763.17 24365115.28 24426849.06 24217291.11 23752041.97 27334234.35 25675009.58 27979268.84 28118111.43 24179928.55 28607677.92 27462063.3 29763241.58 25210365.84 35261880.06 24971289.04 2835662.241 3421043.614 32889366.76 31776786.58 32233615.78 30760691.47 1-Methylhistidine 33134446.77 34672140.9 40102153.58 24738958.34 21290388.07 28037394.85 24132199.21 30765669.92 40348681.35 44015529.09 45997455.34 45606854.76 25145802.12 23356998.95 23560958.43 25324832.54 49177563.77 39125686.41 41432471.15 90236259.54 26220511.56 22641962.54 17147575.73 20870137.73 7670.629712 7446.572132 29718423.2 28790341.07 28412012.92 26001267.55 1-Methylpseudouridine 342890.7706 411970.7503 432921.1573 502001.8514 360104.9964 430081.5004 469896.4196 350405.2765 996247.8382 451326.831 271883.6906 109614.1846 315487.4782 329078.7173 177333.5151 384804.122 270921.3315 374034.8422 60992.0725 265349.6568 257836.9463 265163.1039 72221.88037 255704.7837 5734.049274 5603.133938 283577.9412 276325.932 208053.7398 318826.283 1-Myristoyl-2-arachidonoyl-sn-glycero-3-phosphocholine 805648.3968 881880.2084 891985.9747 978852.0937 853704.8164 1003348.316 883679.3983 1008160.358 878203.2587 828533.0734 973821.3905 936420.8567 996269.9912 953189.7422 1068792.68 950731.3586 987963.6351 974845.8758 1045938.487 1030407.564 975115.0363 852042.6357 852113.3135 1021584.867 2533.558079 2349.601405 888402.8999 974852.9893 989051.5589 1015308.622 1-Myristoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine 542428.6964 229771.9709 399608.8159 208475.597 107500.5797 288842.7251 164993.1198 216071.2248 310597.7491 185915.8211 195406.3422 203012.828 87253.08869 205725.9563 194972.8129 316430.9793 551567.3122 686432.8814 189884.2861 102069.4558 110318.0465 135518.6766 102024.0282 87337.31999 2031.177076 1843.499541 216538.9717 399018.8065 230305.0938 233038.2265 1-Myristoyl-2-linoleoyl-sn-glycero-3-phosphocholine 10561597 9408596.744 8727181.961 6760829.648 4131802.453 2960620.801 4512526.081 4886097.63 7139937.604 7809307.35 6785235.207 7493753.607 3572470.839 3469535.566 3953735.147 5613842.396 8174711.365 8975965.104 8415623.913 3880397.989 4268165.708 3078758.756 3093044.004 3776255.445 2622.381759 28523.4178 5580083.032 5862457.424 5474929.135 5509127.549 "1-O-(9,16,17-Trihydroxy-18-oxokauran-18-yl)hexopyranose" 12673.70474 5769.750528 61940.23659 1285611.629 35625.44165 8679.3219 14616.46839 4436.952286 8844.942674 4208.644589 3533.911451 3979.47462 4065.40007 4655.42909 4390.763272 4680.188464 3913.070032 4124.861233 3779.142291 11804.41211 7131.497936 210491.4649 11319.78284 4259.146603 1767.469353 1881.25956 76806.21523 63464.23038 72531.51025 73220.98215 1-O-[Hydroxy({3-hydroxy-15-methyl-2-[(13-methyltetradecanoyl)amino]hexadecyl}oxy)phosphoryl]-beta-D-mannopyranose 163553.2889 129355.0145 167773.1338 98052.7068 176123.1051 147900.1862 157263.839 153328.517 186212.4272 152937.5976 173793.9851 184273.6899 170050.7772 173782.6058 176965.4064 179597.9951 180152.1377 203031.6616 230261.1578 160361.3788 205999.4332 111100.0319 3311.650764 40888.1168 948.7367217 1027.709015 147958.5599 166818.0807 176975.9011 170883.9501 1-O-palmitoyl-2-O-(9-oxononanoyl)-sn-glycero-3-phosphocholine 92128.45628 84739.14819 127308.9968 100317.8068 110793.455 80656.28209 109398.3337 98862.43225 126013.2433 109648.1663 114692.0623 97506.30998 89358.74214 97954.62832 76049.64079 41034.10522 85465.71287 86957.0806 77617.07305 14287.4647 59654.05835 15642.71074 38750.01549 15652.09499 978.9794622 817.5396919 39520.57856 37659.60566 32542.84173 32531.68725 "1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine" 996377.998 110283.9723 127678.532 13489.59472 40839.50813 66067.65272 64902.96622 69429.76392 91647.4862 1208506.426 69792.9643 108086.4982 52285.09995 71598.35035 79837.20369 66726.10721 141809.5498 655353.512 91155.50825 308098.1308 44701.556 49939.76877 59758.36079 46299.87382 2523.284893 2083.153156 115389.3191 108835.5814 93644.1759 113882.3822 1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) 225661.0473 114175.3825 272410.837 274223.9802 432124.2133 251189.7726 407210.1766 551344.4451 266137.2565 268377.744 228022.9844 420265.8574 452431.8963 349184.5686 407310.1842 189120.0247 220860.3541 163933.923 98673.20485 306526.5963 172248.8438 449631.9101 598213.4519 485791.03 2166.858653 1966.644356 225311.6972 272427.7843 234451.7669 202752.3629 1-Palmitoyl-2-hydroxy-sn-glycero-3-PE 7701589.264 7581917.1 7815522.938 5627167.693 5995745.787 7421185.66 5910402.964 6801580.826 7710878.16 9018392.205 6923018.362 7594885.228 5691154.929 6459650.647 6555708.753 5854123.588 8108505.787 8031941.378 5642302.993 18748325.86 4689224.365 5475335.411 4591645.059 5367856.368 13708.17311 12860.29118 7445492.265 7510738.996 7185574.564 7501579.304 1-Palmitoyl-2-linoleoyl-sn-glycero-phosphatidylcholine 85519.63084 677827.9893 413940.8342 423830.8715 139924.1254 162175.7707 258480.5889 406912.5067 192171.6651 827064.5179 1414645.094 410768.0936 896448.1514 1422352.441 199972.8337 1068060.541 1270973.056 1000639.023 64067.5293 1546158.068 283475.241 588576.2852 403017.1978 236551.0921 2895.640007 2369.132025 201254.9609 423321.8005 761656.2222 671130.9907 "1-Pentofuranosyl-2,4(1H,3H)-pyrimidinedione" 7580553.316 7892596.807 9039171.034 6175919.868 4570708.116 7003143.212 5849849.742 8118359.636 6946866.757 6072021.715 7763211.289 7757834.276 4518310.019 5900066.64 4914926.89 4016173.209 5246388.743 5091621.226 4537355.99 4129076.039 5874956.375 5408938.744 2224720.748 3940345.792 3377.721934 3392.329805 4769947.107 5048764.694 5171847.357 5402956.518 1-Stearoyl-2-hydroxy-sn-glycero-3-PE 2919551.065 3663312.794 3645917.995 3115067.091 3465832.917 3544201.638 3324941.263 3269518.311 4241138.447 4188614.35 3606671.303 3643960.927 3496174.346 3747000.743 3446717.583 3529306.338 3708001.002 3687455.149 3588928.851 9326249.026 3123554.262 3829968.636 3467747.419 3026877.273 9104.045592 7907.364895 3395829.872 3573069.573 4110989.629 3805285.162 1-Vinyl-2-pyrrolidone 1098564.522 1175664.472 1464202.202 750887.123 57304.23143 92837.9819 72894.754 66983.53334 985050.8445 1061543.615 290267.9552 461938.1437 52325.01052 109197.899 122383.0908 110563.8656 324688.7074 1129662.674 587226.5838 239286.723 30504.04973 29285.2251 35976.34758 54432.99202 7617.611086 8942.40627 440287.7246 418004.9159 432278.3467 371755.2949 "1,1'-[1,12-Dodecanediylbis(oxy)]dibenzene" 768774.6268 629366.9912 3224471.122 41838107.48 2607482.429 2339244.566 766097.9484 717024.3852 426724.1698 256510.4252 153285.1663 224643.4643 757580.5736 360493.4793 1634246.104 1307511.199 199039.3826 292914.1684 352019.8326 128249.6091 4353546.929 2094327.182 1628242.967 909573.4427 3147.116416 2856.327858 2468095.703 2424041.532 2316224.123 2230907.673 "1,11,21-Trihydroxy-1,6,11,16,21,26-hexaazacyclohentriacontane-2,5,12,15,22,25-hexone" 10513350.76 17264351.93 13043283.51 15016988.63 18083572.78 958595.442 396358.1775 1140742.054 17410644.86 22110677.45 34715122.65 35136920.2 13799635.63 3519081.391 3864929.093 2182834.556 9877142.337 6434023.2 9216741.066 210766.5686 23950645.76 21923685.52 12485324.81 30060462.6 13612.57626 15674.49286 13455899.42 13867799.34 12977225.74 12355575.89 "1,2-Benzoquinone" 1252951.404 1319586.969 1072603.951 759495.1512 1492879.887 1820206.903 1588901.428 1472267.403 1172768.344 1288971.964 1168214.594 2206925.801 1341168.952 1699789.101 1529493.278 1568428.692 1715574.204 2057452.384 2227696.221 335131.5 1588963.473 1779223.392 1355824.169 1310369.182 24476.90086 25183.3916 1698966.481 1667754.129 1556626.372 1603846.058 "1,2-Benzoquinone 2" 1222506.396 1654803.939 1338272.056 1040380.806 1526384.688 3123831.853 2174401.539 1555447.706 2858387.363 1346731.425 1350346.542 1662296.395 2455043.661 2515165.593 2424894.336 2309658.53 1896626.2 1944777.272 1593548.243 692914.2274 2163725.294 2131614.005 1595369.833 1625013.142 8375.266161 6854.535844 1766061.666 1702956.308 1534126.772 1364452.717 "1,2-dioleoyl-sn-glycero-3-phospho-N,N-dimethylethanolamine" 6478807.062 5164759.949 5717055.893 5972210.881 6257549.14 4869463.783 6429482.61 6590991.236 7902913.591 7034484.785 5681462.286 6017499.545 4804146.846 4483454.437 5662546.451 5720594.297 5915904.139 5694635.569 5680069.669 3597356.778 5319617.399 5688887.807 7114767.006 6121879.905 19391.31712 2302.633316 6604010.506 6460318.057 5602247.028 5795604.455 "1,2-Dipalmitoyl-d6-rac-glycero-3-PC" 253247.2951 251683.305 165877.5454 275108.6331 298759.2077 297516.4142 297731.6801 283052.1645 300797.8538 310498.8135 240857.3783 255520.9189 236139.8039 277074.9101 191199.2561 311753.7949 280382.1743 296875.1358 194756.6449 292143.8963 278056.9875 254992.2072 304912.7427 258145.2288 40864.19015 38159.2176 174089.9677 272657.7836 240908.0451 263340.9837 "1,2,7,7',8,8',11,12-Octahydro-psi,psi-carotene-1,2-diol" 201662.471 261397.933 286970.0519 241193.1142 299143.6204 128471.4386 173384.2159 197892.5296 250758.5829 267645.6147 230390.9004 224501.0886 171024.0656 181261.4254 114850.5351 153387.0086 167755.791 83205.86294 179210.0169 77115.07808 134285.9714 130074.5975 113388.1262 244758.82 48045.96928 9661.998284 139244.3033 179914.2707 222542.8761 204464.9063 "1,3,4-Trihydroxy-5-oxocyclohexanecarboxylic acid" 2226065.897 2797938.829 2884729.721 1685925.88 1430668.542 1353979.38 1741686.556 1519763.518 2193160.133 1776391.977 1786912.734 1359998.963 1298835.559 1328310.315 1227908.77 1332531.831 1635389.023 1785806.75 1662585.698 1713787.032 1193179.566 1260207.855 889236.1532 1338118.033 5650.51335 5766.550175 1354514.532 1314800.156 1430403.368 1463460.009 "1,3,7-Octanetriol" 993984.4823 803191.9013 966590.7712 665747.7691 941458.3255 706653.4261 802307.2173 545604.421 467439.9147 655493.0822 543333.1091 643460.8003 461675.8378 694178.513 857413.7371 676430.0021 701402.8689 683882.3063 908203.5323 634187.0222 534529.1652 533860.5034 531415.1802 968339.1035 110370.8089 98022.55408 279787.1641 287217.0034 313150.0119 322809.55 "1,3,7-Trimethyluric acid" 123937.0813 304470.9818 159264.9668 198966.1038 488642.4576 36893.5539 22648.37099 25634.75005 319351.8419 344842.5607 502660.4811 1570561.477 182276.7976 46241.29443 46421.17558 36078.80538 40682.51042 42385.94447 43063.56259 66327.83464 607823.2021 658513.3229 238308.0374 945719.4508 6489.012119 5647.559546 258570.6656 248414.3174 232951.5768 231290.574 "1,4-Dimethylpiperazine" 230520.3392 364989.9556 340058.2813 330020.8579 434365.2734 555948.3966 410039.2369 465534.7288 399108.7984 354136.2782 265410.3477 197597.8842 311931.5357 342034.052 435855.8681 346798.3418 175972.6023 201680.9389 116001.2825 149932.3928 276775.1216 272737.7928 256242.8509 406897.419 29411.2863 5175.289521 246514.901 270674.6408 235799.4575 225435.8494 "1,5-Anhydro-D-erythro-hexo-2,3-diulose" 5211770.681 8566453.787 6980769.688 6754732.175 4155393.724 3504068.231 5624941.917 4344666.677 4993023.897 4272059.665 3458222.062 3204944.837 1941213.944 4951449.261 5343771.667 355265.6544 2849732.396 3706627.034 4656236.056 1714591.474 2640020.171 3916866.658 2940022.247 4252845.001 4518.954106 4530.461365 3318530.431 3563200.938 3703055.69 3770845.623 10-Undecenoic acid 121688.098 122567.0629 207128.5581 154290.3573 60484.22089 55593.06729 72200.09212 52745.21959 152953.5192 112340.5385 82434.24412 127252.805 35843.80813 41368.8453 47695.4461 47452.38739 69401.88415 71529.92955 72403.87044 59636.60562 34734.11436 46602.43261 35174.55453 52131.01956 2913.500869 2124.729925 71060.81757 72122.54894 64291.12536 74362.78728 "10,16-Dihydroxyhexadecanoic acid" 209621.8129 233302.4288 266397.4645 431962.5025 189610.5121 155038.3846 190142.8711 136193.0165 111925.6457 133297.9098 124844.6388 125470.6758 142324.8668 121116.4374 145941.3917 113502.624 100339.8984 155559.1965 134557.8889 94739.13564 103217.799 114435.9545 123615.2722 119277.2113 44132.95122 46063.28986 134691.5568 140973.3482 154043.7261 163021.6759 11-dehydro Thromboxane B2-d4 66301.24856 116693.606 222594.4919 170600.9252 46323.13255 39149.11106 92011.61823 70011.28693 9542.010519 8934.987884 32173.34172 62754.66491 54661.54949 35990.83881 66212.1674 30848.13426 32492.02643 25816.58384 50306.29672 20117.0481 35986.47086 40240.76662 20963.04971 9537.392382 4977.504377 4443.140867 52333.59728 48383.02122 45538.22524 50723.25045 11-Nitro-1-undecene 177055.3026 367865.4683 125096.9651 650828.3957 72020.88291 131772.417 145698.5586 276223.541 214827.3881 320326.2031 113491.1045 374902.6254 434629.4167 269823.7681 210371.1849 144217.8849 254889.7541 117424.2087 182350.3059 96990.30974 481102.2544 197258.2258 127531.0843 111733.4508 16051.19996 8101.229359 92403.75837 79905.34721 68085.07391 89406.46774 11Z-Octadecenylcarnitine 12671716.05 13445887.86 7644488.163 17681709.13 13101356.82 18856287.12 14065437.26 21779791.19 6416806.786 6939955.765 10402844.33 13723323.14 11886627.54 12407307.16 14221431.96 9574113.194 11543089.5 7746987.264 13374725.65 17041191.17 12448606.89 13979258.62 8118668.507 6419424.419 19029.46648 20612.2822 13080087.11 12408379.63 12562749.92 11860673.84 13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid 76322.69364 78226.27246 34525.22696 208739.7575 239356.2433 310074.2028 271010.9633 219837.7782 88225.09121 106765.9175 93766.47758 69795.56627 266219.2127 192424.7509 289274.1827 281589.5135 62946.95725 62778.63826 61495.29926 31960.92211 252255.4524 263040.1075 239422.3183 326834.113 10211.52089 13311.22011 142101.3733 161674.1974 176109.385 168939.3335 13C3-Lactate 151216394.8 161501767.2 153616299.5 154293829 144286801.8 170517170.9 167864080.7 161639015.1 158287098.7 150669675.5 155178543.5 175863136.9 188516214.7 181608470.3 180968672.2 175260950.7 186076742 191822038.6 180136131.2 211829400.6 176347240.9 169527014.3 167855795.6 165481223.7 5872619.747 2592250.039 141677468.3 148702725 153700334.5 156114170.5 13C5-15N-Glutamic acid 364923941.8 361448209.1 341911251.2 366322149.3 354201617.5 354130072.7 354006585.5 377564434.9 352292170.5 350772810.3 345117822.1 341529886.4 339664218.3 333616887.4 332950681.9 338426717.7 338826895.5 335209528.2 334468372.5 350231027.9 316864215.8 314790428.2 289925029.1 316940339.8 65992.85715 13037.57696 302572184.1 299520549.4 294765327.5 285523385.2 13C5-15N-Glutamic acid 2 45411484.43 45316636.82 38863356.22 46398396.94 47754743.55 49030408.42 47365926.18 48476266.92 51167105.95 51209314.48 43461028.16 45630534.21 46574642.08 46885005.79 47423710.1 47818909.95 48256133.51 48597288.67 47878197.56 47186163.48 45358910.55 46075177.87 41047015.36 47732333.85 14579.41317 14828.69634 37093304.73 39853830.63 40136638.65 41908741.65 13S-hydroxyoctadecadienoic acid 2253823.947 2179808.531 2178373.254 1820318.414 1589627.471 871929.8662 1014895.855 1119563.175 1997302.919 1783479.376 1539748.333 2648746.412 1040225.29 545961.0445 624227.0273 700485.8784 665731.9228 783961.4008 767547.6611 985437.937 806808.1311 834014.9657 893882.6812 1548926.943 142791.7911 122078.1565 1238973.555 1279459.333 1356876.471 1421976.628 13S-hydroxyoctadecadienoic acid 2 1832174.485 1861754.887 2368597.728 1704708.83 1785500.783 1231740.168 1158851.988 392336.2452 418362.3295 1655485.04 1460811.649 1288027.517 1084502.652 1282152.883 166918.7853 1226028.971 1111110.515 1140041.803 858897.6478 845795.3483 871397.7192 946199.1342 1124356.803 480921.2906 215986.0748 325212.9256 1165327.937 1165699.61 1204428.65 834025.692 "16,16-Dimethyl prostaglandin A1" 66347.41048 180753.7743 184930.2057 111935.0974 193883.439 227349.4108 223158.8568 255949.0904 132622.4505 108511.2673 83110.47669 44441.13554 248899.014 133863.0794 178907.0216 250785.7517 49277.3014 99798.33241 83800.33373 43272.73849 201796.6652 141651.5637 96642.14124 166046.1672 13107.16665 46617.35059 138093.1155 139762.0865 85447.44302 105279.3658 "1a-[(2E,14E,18E,22E)-3,7,11,15,19,23-Hexamethyl-25-(2,6,6-trimethyl-2-cyclohexen-1-yl)-2,14,18,22-pentacosatetraen-1-yl]-7a-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione" 56051.0424 60764.21867 43392.60038 87764.95322 53853.49865 69857.3082 60180.5565 74737.44571 37346.59287 58902.92755 73913.63938 75184.2143 73405.21277 74198.87298 60319.65205 97896.30417 97030.67925 89247.16546 84451.39238 74355.29512 98838.94547 62413.02645 2034.563236 27498.06234 549.1715939 561.0258204 83774.08931 87072.21134 78759.62401 98063.7204 1D-1-guanidino-1-deoxy-3-dehydro-scyllo-inositol 132185.6525 312392.5991 205238.2038 255493.5959 193494.9966 9895.022301 9819.102119 8044.34359 271128.7261 310509.5165 313189.0842 45069.49293 104192.2795 10822.48884 11855.9619 9855.254822 8647.425955 19240.20592 8604.372186 140716.1209 241046.2422 246475.1036 46047.70606 310231.3705 5742.048351 5495.134294 99033.85314 105111.918 106333.8206 97429.02274 1D-1-guanidino-1-deoxy-3-dehydro-scyllo-inositol 2 224328.4653 452837.1449 235634.4176 377691.5046 305235.5667 18731.71463 15938.57904 13106.69684 445160.6086 483873.3593 443424.2539 99621.063 125555.2831 17747.96338 20116.09767 15913.22257 21988.97214 15993.08523 35928.99542 244466.7229 261302.3205 287336.5545 74638.21395 560124.0039 5695.346838 6186.468498 146880.116 177761.2637 171035.6796 160502.4385 "1D-myo-Inositol 1,2-cyclic phosphate" 545237.8216 589471.2277 515445.0151 530945.0817 556492.9589 392880.9393 465682.6588 325855.4026 563419.625 263590.9677 392167.3865 332562.4269 658113.2351 298675.6498 425690.4159 364089.981 568269.7298 406492.8669 368015.3227 279584.6124 619880.7439 526117.4804 1216156.798 282634.9643 109169.2208 113288.9034 553032.7845 578186.871 599528.5449 680994.7591 "2-({[(2S,3R)-2-Methyl-3-pentadecyl-2-oxiranyl]carbonyl}amino)propyl acetate" 197978.8775 89452.42783 184872.9439 247353.5705 516355.5694 446108.4327 497474.0099 553215.5271 75125.60149 70578.11911 174795.4809 278945.1761 643625.5471 506361.8566 434456.3192 324235.6655 201675.0973 69045.22677 134683.3261 227719.6232 286553.7533 366142.9933 349880.1011 457476.1754 28059.42199 18988.06101 240442.5961 391000.2634 398306.9653 243509.0025 2-(3-phenylpropyl)oxolane 54891.58761 66538.078 112877.2159 58798.62325 126039.4222 135098.3659 158700.3467 129152.746 63623.64245 63210.20946 44832.73281 38014.87159 141157.4221 114286.4687 153837.8336 143612.4731 25850.38539 48812.52703 16345.82486 24070.62932 110674.9784 119737.917 112398.5417 160352.6031 12405.22378 5839.506141 78917.50165 99752.93226 90477.3764 72893.96919 2-(3-Phenylpropyl)pyridine 2280465.429 849222.4627 140816.5841 287587.3186 230052.9475 268650.0953 164547.9923 728183.6234 633644.4439 1702998.089 4263467.737 829326.1434 350150.8112 1046056.952 1061279.884 3017696.175 401813.9045 677234.2719 2023299.863 1045985.213 3241182.83 982021.8809 507828.8732 296888.7805 106955.4269 93533.04937 1285520.918 1301636.544 1249882.944 1164307.423 "2-(3,4-Dihydroxyphenyl)-3-(beta-D-erythro-hexopyranosyloxy)-5-hydroxy-6-methoxy-4-oxo-4H-chromen-7-yl hydrogen sulfate" 106547.7515 115224.5583 140502.9891 93317.82428 141561.0199 193328.8358 157168.2105 39914.83741 306054.4613 160268.9651 137699.3038 157384.4676 242536.0754 179722.0809 164623.5365 177060.6013 137316.2266 261628.155 167141.1758 30334.45884 235365.6408 198665.4852 29223.14989 119844.917 848.6798729 773.3723914 142403.1746 151178.6578 156818.6715 130265.6091 2-(4-Nonylphenoxy)ethanol 63150.29658 67452.54441 66054.93221 130716.8472 109164.7451 125412.9686 120809.5473 150174.2854 59862.80331 65161.17572 73182.92975 74409.63212 114440.9707 115847.4301 122983.0587 121704.8194 88465.63338 79751.62049 92431.68113 39086.50618 104801.1937 104206.0429 98620.15495 106688.7169 2087.021489 2050.039837 77257.46576 76872.15424 81161.13889 96370.72014 2-(acetamidomethylidene)succinic acid 13738577.96 16146132.66 15414624.13 20109318.96 12716898.1 11498413.73 11894074.35 9276237.507 19657015.56 17027995.31 13286436.39 9451051.617 13049983.62 9644993.075 10197997.42 10699660.64 9964448.52 13070193.29 10420845.38 7108927.215 9853562.476 8277118.193 9174834.332 13981485.6 6929.076441 6523.095845 10870963.88 10833888.95 10649801.83 10746388.61 2-(Acetylamino)hexanoic acid 7383816.402 11523091.9 8864284.986 9099639.586 5464878.614 4140656.451 6127298.637 4297127.465 8906175.15 9435751.078 5147469.125 8040677.936 3587750.933 4903862.919 3654621.526 4857031.321 4461386.703 4882798.476 6432342.22 4964165.171 3217905.56 4357583.394 4027132.945 8727570.401 3230.070017 1373.260037 5265804.801 5515975.188 5672570.78 5650139.476 2-(Acetylsulfamoyl)benzoic acid 363054.6036 672508.6645 452549.8997 244881.3027 480333.6129 259584.0032 929154.1723 406856.2349 234612.8353 127828.3743 265562.083 101516.3941 268924.7751 261244.3746 339568.5808 299392.0408 142147.7809 181980.9888 193607.0513 16218.79119 185428.7164 193236.7335 269553.2439 203887.7136 12366.67684 8084.199786 270739.632 277618.0271 270310.608 258826.7018 2-(Acetylsulfamoyl)benzoic acid 2 6200632.414 8675004.271 7028743.061 5668389.874 3389610.637 1630804.989 6687218.877 3375141.883 1634350.995 1443797.011 3951698.448 621940.0073 1650155.984 2796059.199 1683707.309 1204071.112 1220485.896 1370334.17 1126921.531 47868.57841 852531.1898 1137452.024 2124112.532 934706.1906 10169.28292 9330.82898 2685998.99 2771139.258 2901708.083 2937029.099 2-(Diethoxymethyl)furan 677698.7375 720941.8292 1957004.662 607109.1047 87878.49475 70945.11274 104038.2826 80056.43537 996489.5461 424849.5989 362668.1202 276413.4924 56651.29629 57318.62914 52517.75148 31910.17246 268341.2945 255267.7984 156997.3503 277643.2779 36839.37871 50730.1325 21132.98121 26704.49834 7820.134766 2399.828144 279374.0315 289167.6486 272724.0436 257754.5524 "2-(Hydroxy{2-[(9Z)-9-octadecenoyloxy]-3-(palmitoyloxy)propoxy}phosphoryl)-N,N,N-trimethylethanaminium" 895880.965 342681.8213 561647.048 988726.1671 884995.2869 778489.1376 1016651.895 1181692.206 601518.3222 741680.2771 664521.3446 632842.6244 943078.8684 939592.8857 961220.4049 595807.0748 468079.6984 536481.0581 544641.4927 213771.2038 800192.6702 811872.9575 1059543.98 847767.9923 2763.360581 2508.030453 823037.1917 600949.7549 561998.7612 962429.3596 "2-[(2-Acetamido-2-deoxyhexopyranosyl)oxy]-3,4,5-trihydroxycyclohexyl 3,3a,4-trihydroxy-4'-[(4-hydroxybenzoyl)oxy]-5'-methyldecahydro-3H-spiro[1-benzofuran-2,2'-pyran]-6-carboxylate" 127931.3767 123647.3816 60034.01691 158051.5501 125573.9838 121911.4969 90822.52975 108044.9768 145303.6146 107115.3099 137670.7877 127592.279 99169.72708 83903.44087 80429.40645 75680.25316 96003.5319 92710.71681 91637.48577 30993.41845 79996.45189 22091.73542 2863.087182 11226.8934 772.8077081 789.4892657 45302.07255 56310.66193 50368.14108 52613.55553 2-{[(3R)-3-(Decanoyloxy)dodecanoyl]amino}-2-deoxy-6-O-(2-deoxy-2-{[(3R)-3-(dodecanoyloxy)dodecanoyl]amino}-3-O-[(3R)-3-hydroxydodecanoyl]-4-O-phosphono-beta-D-glucopyranosyl)-1-O-phosphono-alpha-D-glucopyranose 1016779.058 1050774.434 1377079.359 1772925.305 1110023.028 714341.5773 670732.0653 1338410.543 1080572.854 1001453.93 1770933.349 85130.81648 1455270.166 447575.1582 517163.7766 925370.3452 80768.0705 781798.4267 423888.9007 1893659.505 469137.116 54155.18674 38041.57659 397102.5841 23155.2197 22770.57792 613814.3791 595281.3789 673436.8291 714871.4655 2-Acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl)-6-O-sulfo-D-galactopyranose 25185.58097 24419.52133 19720.14727 18698.27311 19373.46249 26140.344 19735.06133 20552.4719 155811.6173 32559.60848 19077.64248 206217.4431 21630.41451 231070.1915 17409.09519 89383.8424 84669.34651 332182.5488 146924.9204 98472.63598 159362.3213 68987.67412 8169.806694 96753.25369 2604.400735 3349.734434 9407.221356 93454.86599 48647.74618 67439.44616 2-Acetylthiazole 57004.20569 32823.06579 10271.70467 92155.96219 68243.43994 19399.8959 34020.48261 44557.27861 105377.287 41930.45176 132950.9185 26736.06267 26122.0509 40076.58098 17738.33135 13566.0176 28159.66518 15889.95093 15974.78622 22737.01808 87389.15025 25712.65587 24347.23065 38153.18834 1085.77045 1122.094098 37158.62964 39694.41684 39715.17485 44743.75109 "2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid" 688905.8631 1148621.271 1633136.019 441841.0196 800703.4046 1306521.642 1446960.879 822626.3552 1338712.656 1127880.52 660945.691 326285.8582 1274139.277 1149681.808 1000919.547 1963837.678 1124728.675 1745657.635 1233053.53 358886.8456 838399.3166 683841.9922 652873.3222 1031585.064 10348.33997 11809.82671 1044901.922 1015666.426 937728.1994 747470.2325 2-Amino-4-{6-[(3-methyl-2-buten-1-yl)amino]-3H-purin-3-yl}butanoic acid 211533.459 536879.5231 284535.7185 182858.8969 452682.2403 868968.1864 1028055.65 445594.5443 495039.9208 442643.2271 308721.6204 534836.0575 905527.2036 776288.474 943197.2974 735210.6845 406637.3571 547322.5555 425606.4955 58073.58605 1188397.813 1679189.364 936358.9303 1388490.693 15398.04746 7483.575617 546034.6136 509540.8671 501339.3061 626267.215 "2-Aminoethyl (2R)-2-hydroxy-3-[(1Z,12Z)-1,12-nonadecadien-1-yloxy]propyl hydrogen phosphate" 49493.24566 191033.4763 78172.28845 62536.39087 38354.71042 99035.91544 37669.55434 50803.01724 51341.41924 47727.17103 58887.28344 78549.11353 31357.43673 25320.89827 84765.89726 52702.77441 25419.43729 143712.6505 56158.68656 86131.67905 31968.52623 22360.41819 72132.43167 131748.8896 1488.317895 1214.59592 119586.5794 93228.54967 102971.0394 41970.17272 2-Aminoheptanoic acid 439511.7712 765089.9192 448164.7529 529823.7052 859961.9341 623294.9882 717149.3497 575479.9401 601858.7605 453765.0999 716445.9439 496593.4451 749910.0557 500208.5239 719197.5039 359319.3194 473650.6767 370805.9782 612132.7384 151711.2079 607368.6903 659907.4504 936544.1758 407646.6342 1404.037377 976.1264038 512010.4008 515647.1357 487739.3405 495132.8352 2-Aminophenyl hydrogen sulfate 153395.5826 444282.2895 920136.7566 252205.8492 351811.7343 57268.14172 247252.8656 99232.23555 289450.6821 253266.2465 147378.1048 94285.59577 72444.50522 59611.78606 74072.72488 44910.39051 39695.02815 84664.50818 61075.01874 21689.55639 58375.41289 115854.609 92755.3662 319383.5561 2573.639692 2140.207445 214548.8251 200795.586 219374.3554 194361.5332 2-arachidonoylglycerol 21182.92437 154651.4467 16639.68646 68473.53773 365947.063 516008.9275 603025.7105 810299.0486 20317.37627 18759.76845 28850.32921 25431.63115 595936.8746 220711.1807 478671.4973 429875.5178 21451.0158 14461.54758 23666.35687 76885.84571 397269.3057 539479.1702 190555.6771 630294.2943 1121.340878 1096.591823 184589.219 204656.1791 220261.1003 222994.1551 2-Butoxyacetic acid 3153685.41 3507477.668 2767514.939 2958599.739 1461178.234 890193.3913 1326430.414 1116191.832 3301117.611 4051270.198 3173033.918 2990448.235 951259.6219 833005.8471 930588.1447 928258.6007 3822324.84 3345224.218 3879925.975 6257624.258 871204.7104 991003.1072 851404.3119 936490.6819 32258.07083 270336.3316 1943432.69 2104694.37 2122798.401 2171346.679 2-Chloro-5-methyl-cis-dienelactone 240232.3816 230599.7092 311017.8341 244347.1524 197540.3796 133842.9928 176837.4839 138221.4863 237135.1325 223781.3265 184242.1812 153646.5355 171286.1254 195038.6005 243585.0619 179853.0906 147452.9645 195565.3298 166819.6817 9381.359562 131640.1015 114238.3868 150667.3452 161447.1238 1294.761961 1256.164303 174086.4462 161607.3131 186052.2078 162418.1463 "2-decene-4,6,8-triyn-1-al" 1153321.548 1771184.808 1373438.14 1312614.57 2358664.275 3763435.642 2483922.072 2036948.311 2996946.775 1732995.757 1593658.733 2039288.784 2671727.485 1353502.531 2555280.515 1644161.218 2381769.676 2420728.691 2270687.33 432927.2996 3008983.79 3290448.071 2198623.701 2840680.277 21066.68461 21106.81877 1405275.032 1721025.772 995387.1184 1457047.223 2-Deoxy-4-S-{2-deoxy-2-[(E)-(1-hydroxyethylidene)amino]-beta-D-glucopyranosyl}-2-[(Z)-(1-hydroxyethylidene)amino]-4-thio-D-glucopyranose 396110.8469 579030.9675 693504.291 338125.8757 482122.0663 1092214.773 807493.1269 274063.7493 846964.5715 526964.1788 79598.30543 155705.0322 698904.6353 826869.6552 785584.6687 926569.2416 496183.5097 830651.8668 464676.7051 186902.7984 268019.0333 465256.7806 610375.3793 777866.5152 9491.946867 10809.67475 542859.3362 556224.9251 459460.5166 461363.3996 "2-Dimethylamino-5,6-dimethyl-4-hydroxypyrimidine" 367730.857 278189.4851 272638.7969 610403.0895 157073.4444 83425.2434 93804.64376 144602.8681 443971.2029 515214.5177 820850.1214 277718.2534 61782.46167 68344.16185 122156.6773 27793.01375 121212.919 176837.0391 182984.6347 214453.9324 61765.677 113888.8699 38486.29107 76649.7841 5636.303429 5401.409617 169480.249 173912.8925 178125.608 152199.2144 2-Formyloxymethylclavam 882070.1584 1161562.496 1255026.183 1054258.172 1231110.452 1810083.938 1983710.332 1252060.738 1471893.594 1103919.941 1253913.186 1122171.789 1605942.838 1267170.899 1602614.827 1281274.408 1748548.654 1534293.537 1582971.805 564432.8318 1476667.91 1251533.435 887924.946 1099630.727 5176.823465 5058.630273 1199750.446 1154885.712 1071172.237 1002386.52 2-Furoic acid 1137486.936 2133181.6 1930449.615 2977499.723 1136082.263 701840.161 1501061.364 1244050.767 916209.825 1105364.322 1447440.567 1422845.007 637900.0201 537506.4965 977306.7606 795264.1379 1489870.861 802962.0951 4268539.63 171181.2249 880476.9587 829814.4296 766294.8716 811251.9814 2302.364693 1813.719748 858866.3298 927298.8695 872773.0527 762345.8432 "2-Heptyl-4,5-dimethyl-1,3-oxazole" 3651268.032 3267938.428 301209.679 5889309.549 1286664.603 1473819.678 1442241.275 2836613.605 2298355.414 3462155.908 1367048.436 4250017.058 4120745.375 2680710.28 2114116.619 1453122.535 2013997.969 1597905.914 2900514.625 1400504.26 3889742.9 3305101.214 2106686.048 2065019.14 148872.8585 172746.713 1509279.109 1415337.765 1471079.619 1389323.756 2-Hexenoylcarnitine 326157.8927 527215.7527 552959.2755 577634.2355 328031.3451 378539.5706 479279.2208 417730.7862 353055.9888 265031.4607 260729.8137 270444.1079 396609.943 271372.5323 366041.6029 278932.6669 237414.5699 263639.9336 268907.0553 168082.6859 264315.5902 268342.1878 191462.5166 238455.2292 2726.57811 2567.370374 270922.5724 262378.4685 262360.3762 244532.4754 2-Hexenoylcarnitine 2 57403.94731 52955.13319 122644.75 50006.73727 29148.68049 33543.13543 45093.98421 45437.23808 86793.93651 99709.91487 42030.93428 44425.11935 30604.30949 25582.06846 29020.50884 20704.22127 31370.86025 39413.97337 32728.20225 168082.6859 26165.39434 20841.02977 20596.39692 18861.38201 4612.478907 4053.475534 26050.68771 40443.00371 30438.61463 34032.76648 2-Hydroxy-2-methylbutyric acid 12467605.55 11754014.49 9936339.32 11144413.68 3999792.994 4281678.355 4895777.35 5351504.038 12010356.99 15715134.04 13426535.02 16423426.94 4150249.964 3788993.315 4306781.061 4473554.13 16202938.12 15533540.68 16002860.63 29229984.51 3809693.82 3968813.09 3488194.87 4569513.705 27699.95369 16008.37304 8245649.577 8615793.241 8996868.112 9064500.933 2-Hydroxy-3-(4-methoxyphenyl)propanal 514763.8931 407481.818 408846.5553 290207.6536 684298.5355 513503.5033 504664.4993 1003596.822 434208.468 651446.8359 892092.3333 459103.6004 491489.2869 575026.7465 467499.0245 434214.2017 519555.9112 520460.0727 365894.1734 265025.5438 626438.9758 416532.8322 407679.8159 342044.6332 1600.855106 1431.566718 437460.0716 491509.7219 473394.2701 482269.3317 2-Hydroxy-4-(methylthio)butanoic acid 263400.8925 298085.0026 383777.3625 284746.6871 137706.631 89540.0007 93363.2991 78665.42442 343117.2454 423443.6373 184509.5211 215096.323 74599.83751 64613.55047 64996.19858 98383.15077 108849.8896 201464.6572 122113.2957 136414.8815 67335.04631 58270.75879 93173.95749 137959.3647 1604.175021 1610.237835 164135.8933 156926.0349 166607.9651 146045.1253 2-Hydroxy-5-vinylphenyl hydrogen sulfate 185867.6803 597450.8736 837787.067 276356.585 525123.8701 358674.2782 402092.5513 163384.2118 558666.7853 704482.0124 258135.9976 96020.97999 149589.4076 125129.4782 192939.5822 388750.4165 86974.02311 299344.3173 118035.7676 20986.84168 160915.6493 212039.2794 264203.3598 697940.8753 1467.285299 1423.544612 307674.6117 294411.6945 291377.6765 293468.8039 2-Hydroxy-6-methoxy-4-vinylphenyl hydrogen sulfate 3717503.1 26209876.68 32952054.38 6608723.884 12737064.26 2853581.988 20633545.25 1895624.406 8228958.775 9558777.463 7780673.98 1572022.189 3774124.372 3787552.699 2235557.446 3247316.885 1223131.713 4892552.032 3135032.446 120486.4064 2095717.079 2828241.29 8919649.469 3949689.277 3041.70708 3033.928332 6468650.33 7116322.538 7279275.192 7429408.043 "2-Hydroxy(~2~H_5_)-1,3-propanediyl (5Z,8Z,11Z,14Z,17Z,5'Z,8'Z,11'Z,14'Z,17'Z)bis(-5,8,11,14,17-icosapentaenoate)" 119570.4924 106380.7563 138098.2873 133354.4058 119187.4611 106153.2512 97318.59844 103971.2729 123882.4556 99722.94644 112941.0714 134766.5788 97546.86493 106213.1665 105848.447 94818.77818 111223.1059 124630.688 144026.209 71612.98053 119771.5334 43106.65711 4007.547919 8868.704961 1148.100493 1146.148139 78832.90714 79657.07156 85149.71643 87414.64905 "2-Hydroxy(~2~H_5_)-1,3-propanediyl (9Z,9'Z)bis(-9-hexadecenoate)" 1058561.205 929192.7771 1406429.799 1160650.494 1021044.832 817740.0261 938036.8421 1084768.337 1152330.507 1087814.207 1276324.406 1137059.207 907733.654 953828.5543 874739.5702 592280.8602 948010.6935 838161.3293 768928.1566 251607.5928 677457.7924 209011.5907 41737.26484 41739.5309 902.2043452 880.5640516 474559.5914 402432.7952 461042.4551 385616.4407 2-Isocapryloyl-3R-hydroxymethyl-gamma-butyrolactone 1093496.608 1106035.279 1235032.777 897716.9315 1762800.248 1098454.368 1405900.116 1530224.11 1133691.416 1432063.846 1762012.548 921783.7374 1033090.583 1102544.122 1260398.047 1060741.604 820104.9859 829435.7069 760348.5102 255939.6029 1113500.628 1051658.216 996732.1967 1235029.065 21293.04109 16781.33751 904707.8199 976257.9257 1010963.161 993403.879 2-Isocapryloyl-3R-hydroxymethyl-gamma-butyrolactone 2 160238.4774 97765.66047 197305.9904 104306.306 12435.12503 22519.32334 25770.18243 37388.26328 154570.0266 80422.1654 74384.71788 69691.03299 24966.24547 17632.65059 19666.89678 14734.73933 54444.63311 45565.60242 50253.17828 63183.85105 27385.04924 26092.25556 12573.51202 13859.91629 21293.04109 1237.292095 53353.93533 48179.25281 58565.81947 50111.6788 2-isopropylmaleic acid 70379.08896 108861.3507 93175.449 78308.9117 126507.9414 226040.9597 177229.5636 185207.9907 82995.81285 111168.9552 82965.23318 69990.12194 117292.7343 128765.0913 90362.10481 89008.62157 80552.42575 43728.45459 88092.60615 116810.0036 83615.86066 87560.9189 77104.49439 93805.04254 4208.954602 1732.325843 81289.34313 72312.58963 85228.05102 94599.58734 "2-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-4-one" 11699080.23 12122734.2 6276205.573 14702833.25 13142597.15 12601875.1 6035732.104 23156447.63 6987003.935 13012693.15 12719127.29 11317556.16 1969602.415 17506786.1 10780477.1 13128492.68 10718102.91 7790856.412 1157652.435 1710638.544 6596787.346 11982911.75 2108230.617 1468421.956 8999.64081 7780.145421 10544283.24 10820022.28 11564230.75 10753499.38 "2-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-4-one 2" 17823879.56 14221192.05 7682061.676 14478381.53 10002940.82 9580338.963 4606416.356 19082575.71 10827932.47 10874621.01 16916668.46 9728670.932 1487645.029 11820028.7 7872701.287 9339295.102 10464099.08 10581817.46 1680361.687 3343201.424 4966084.927 7976250.854 1322186.403 948737.9065 3201.722649 2998.675548 8422651.438 7631701.326 7520682.135 8039437.722 "2-Methyl-3-undecyl-1,4-naphthoquinone" 421997.0663 1095883.907 897699.5878 761127.4054 1798074.86 353048.7647 364201.8691 479760.2885 964186.4567 218398.6966 1083783.268 1011311.858 185686.0473 143828.1273 271209.2176 156018.1659 298637.0592 305346.7842 344042.3023 519028.4306 584680.0764 434043.1069 328183.1177 837758.9708 10839.3391 11740.92382 511842.4519 583530.3213 507204.0505 494110.9207 2-methylbutyrylcarnitine 7038667.218 12369297.18 16468596.24 16679337.99 9263226.737 11073651.68 13200109.25 8933141.855 10116791.46 9197962.263 7337043.776 6016924.926 7489960.957 6821891.626 8843701.896 9362587.884 6075572.095 7803532.186 7655325.847 5874635.013 7701870.5 9649422.075 6643012.962 11038407.46 2917.30753 2972.752152 8170597.002 8226376.301 8045736.789 7623592.086 2-morpholinoacetic acid 4887564.023 5665760.747 8485163.469 3690599.912 1655321.797 1703843.245 3009088.212 2405931.798 2518984.662 1287742.454 1987569.287 2397987.089 954406.9858 1401006.524 1454192.413 890598.0646 1490900.682 1208527.322 2736408.501 1948166.337 914546.7958 969235.445 730850.5563 955708.0557 1991.282165 1780.766435 1846779.197 1839638.966 1766799.914 1738827.74 2-Nitrobenzoic acid 91563.42106 478201.0972 20064.6075 654172.114 25935.3712 523646.8064 191402.3215 863604.464 141135.6813 23259.30713 96812.42611 16987.64081 20374.75666 327917.3503 67283.7638 73267.38172 82785.67488 176613.3247 58786.57693 5871.533293 24549.09258 25996.66978 23433.94148 27717.89865 7012.460065 6272.105147 117311.41 135062.8739 109778.8764 80800.38583 2-O-glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine 1247804.512 2069837.168 1235739.479 880636.634 1632874.206 908889.181 1124030.759 1173982.079 1453101.049 1440832.664 1471438.453 1253197.303 889853.2756 862099.4496 872256.9391 1001772.993 889204.8807 933090.0219 929141.5073 571822.7507 1073580.434 1086659.098 1092699.726 1441111.127 5992.77717 6018.694553 955000.7221 992517.3867 1098276.932 1072255.61 2-Oxo-4-pentenoic acid 15460074.39 17101132.01 18253601.7 13063059.74 16370672.28 19224092.23 16885225.59 17602827.69 19204012.07 18764898.4 17171071.02 20772627.1 16026462.65 18908145.44 16364162.77 17854388.74 17112344.02 20793344.8 21282145.54 11972454.68 17191129.67 18616155.6 19104205.86 19387749.3 992782.084 1430872.855 20769247.77 20362075.19 22748743.9 21126096.45 2-Oxo-4-pentenoic acid 2 16302168.41 18493430.06 16327545.09 13817284.76 19305363.23 19805798.92 19462682.37 19996677.58 21266174.84 19584997.25 16710558.67 23892570.57 18111256.97 21145207.57 20256548.48 20305859.42 21351016.82 23482242.95 23825673.38 7288723.397 20782213.82 20924823.73 18706654.15 3951850.78 352513.6673 1430872.855 17726872.88 18738158.53 18853485.2 20565015.54 2-Oxoglutaric acid 22190366.33 19399698.92 22589547.19 32673037.94 7208271.022 6628489.513 18186909.18 11444417.94 15459235.65 12126522.63 7684497.354 4583051.94 2554222.213 7397730.189 6091069.716 8078029.046 8387663.827 7808347.474 24314315.71 502088.8806 3841970.833 7810027.566 3051325.269 3627992.528 7324.673764 7305.941916 11413334.12 12552477.03 12822066.99 12949366 2-palmitoyl-sn-glycero-3-phosphocholine 901114836.5 801354507.8 799533520.5 739376872.8 801442849.6 691888219.1 584189735.5 703786561.8 798049546.2 910116899.1 851883983.7 1178467466 810774983.1 665866681.2 710413037.4 653563758 747267630.4 762333952.8 772587804.8 918734099.9 642036350.7 674716963.5 766748347.3 725034460.7 6622.236667 5514.774091 972764958.4 941255143.4 966249623.6 920770389.5 2-Pyrrolidone 1574641.131 2248285.13 1908341.95 1698494.508 1862177.136 1536997.882 1869013.717 1615450.462 1925386.411 1917430.265 1614603.028 1696700.845 1355931.32 1560252.399 1487876.132 1436315.407 1223937.368 1432686.842 1586438.756 1189575.359 1470075.211 1619158.662 1214952.999 1815238.034 9167.881302 9625.743903 1310458.065 1431953.319 1427195.887 1476341.715 "2,2-Bis(hydroxymethyl)propionic acid" 3350708.743 4006878.894 5437826.415 3100105.089 1883239.197 2097068.418 1916152.206 1120982.512 5310434.873 6030625.965 2838837.988 2616610.789 1266044.95 1094749.779 1317006.13 3198420.399 2233495.654 3758032.693 2514666.263 804996.2934 1443642.649 1328674.544 1979200.1 4942462.319 9841.955581 7438.379998 2307914.041 2403319.889 2434292.818 2474741.385 "2,3-Dihydro-1-benzofuran-2-carboxylic acid" 194982.5366 251185.1491 415854.8802 354878.0422 290750.9587 395700.8502 242412.9452 248726.1657 716897.5664 712092.7145 143706.2727 125835.9152 228230.6176 324337.0444 345185.0815 771065.7857 226778.3555 428031.4729 301200.3968 154911.1301 323507.4363 366730.6798 455628.2948 932388.2199 1346.02135 1540.809305 328089.7983 340180.4414 363692.9764 341687.5543 "2,3-Dimethoxy-5-methyl-6-(3-methyl-2-buten-1-yl)-1,4-benzenediol" 280722.5964 378216.3773 478518.5967 1033725.357 226446.3156 286799.1852 262490.7888 458377.772 221841.2593 288625.7229 250707.2528 219099.3729 285936.9925 288184.7139 290463.2071 343223.9945 361474.8391 355663.3763 368036.8833 314485.1051 355729.4507 266738.9371 331855.3677 355900.6697 9498.702536 2569.596256 277716.3918 354973.9228 294778.0722 271036.3637 "2,3-Dinor-6-keto-PGF1?" 71390.32857 67673.99409 55157.21534 130625.6716 1806358.733 1421902.901 2221352.354 1831379.534 71586.22015 64460.21574 90523.73036 119049.3322 2158107.109 1659413.505 1123539.02 938784.8316 38025.73231 38103.11211 87087.96657 12245.82945 1420880.558 1321577.668 1128302.426 1901057.545 8999.012973 6133.580554 645955.8249 658353.7586 683485.6969 705320.9391 "2,3,4,5-Tetrahydroxypentanal" 1443256.311 3623238.466 2612559.501 2316402.55 1339061.255 3095632.499 3205722.32 3164365.25 2852107.889 3188583.122 2743046.539 3604441.847 2782383.101 3292772.49 3334167.614 133111.9428 78684.15781 1507115.291 3942664.141 1345548.498 3277972.731 3550293.278 2795122.561 3007177.46 26527.27557 27420.87419 133032.5171 3040134.421 3219038.324 111549.4556 "2,4,5-trimethoxyamphetamine" 433343.9381 519377.3354 416549.9148 491601.1437 339013.6057 305668.9369 347444.9709 326995.7404 379912.8112 369203.9704 338767.5862 288159.1166 230910.7708 258061.0925 295276.4585 250166.7507 208342.7978 254489.7118 269578.3042 147696.2602 200230.1828 247384.5853 227703.822 272236.0504 2767.510814 2422.040922 267200.6549 270886.7374 255699.812 267052.9815 "2,4,5-trimethoxyamphetamine 2" 209956.6149 291242.4793 202940.0824 284203.6191 181025.0797 152867.4634 209036.6667 166674.379 191000.4708 179824.7434 171721.0128 192592.9006 126743.1107 150947.7603 171872.0875 149394.7194 141785.5897 162818.213 171667.0028 79586.76406 112980.8927 165858.2903 149266.0645 182112.154 1608.532443 1592.593888 166871.5237 168020.6266 167744.1392 156663.8959 "2,4,5-trimethoxyamphetamine 3" 707463.5341 620276.3831 416549.9148 571473.8053 94272.20882 82339.30818 129228.3442 96572.223 1494815.005 574622.3488 244168.4464 315025.0535 79520.47696 73334.49552 67409.41695 60908.29663 141769.3737 185433.9143 190176.4898 212712.743 65423.45699 82012.64179 32127.70279 58435.25026 1871.533327 1673.677287 246095.1861 269702.2581 230315.6842 240017.4388 "2,4,6-triaminotoluene" 290803.2226 142593.6647 199113.3472 221431.9888 361202.1551 30955.3095 12080.26956 29572.52735 518316.6167 191531.1533 460372.6216 447026.5952 199873.6842 50136.21311 30493.77589 27737.65465 44576.84341 11679.51901 37270.95762 120644.7133 180270.6299 211719.9535 98599.57247 201508.6012 2188.87067 2164.574601 114559.776 151333.8924 145045.5765 164304.446 "2,5-Dihydroxycinnamic acid" 390016.8613 327149.4726 326343.586 211797.2295 570551.7091 379029.3187 373388.3306 1067645.211 239881.6912 469254.4841 604513.6392 184681.864 239640.9613 333767.1627 283757.714 228345.5294 264864.8809 297248.402 155674.4768 69826.10988 309474.2377 195308.9301 125570.4118 120709.7997 1989.982925 1741.572266 285902.0873 256464.8774 268504.87 252837.6719 "2,6-di-tert-butylhydroquinone" 1393204.982 1083764.805 2479888.151 3336998.034 1427892.653 1591525.951 1547350.286 1574302.458 1789805.823 1075241.861 1002419.486 1221457.014 1366580.652 1203517.1 1512918.335 1536773.936 921373.1858 844851.7817 879327.4842 710842.4448 1203560.612 1278071.608 1087664.601 1522194.679 8555.35291 7940.130738 1191638.798 1230765.606 1264322.469 1283560.488 "2,6-Diamino-4-methyleneheptanedioic acid" 2244696.728 3497410.491 2587477.789 3532720.322 2069313.533 405529.5818 327265.6784 47929.32941 3302335.624 4576725.542 5275844.558 7845241.059 2281608.401 85411.96532 65165.13243 119902.6093 260526.2764 117008.2369 1244055.708 5612272.107 2737081.259 3286227.351 1565780.241 6424320.014 13040.09041 12059.79428 2811821.627 2660172.537 2503325.935 2380193.835 "2,6-Diamino-7-hydroxynonanedioic acid" 121656.3132 186074.407 216844.7635 158006.6971 174382.0564 290615.5356 266063.9315 114068.3527 261603.7168 141600.4669 201211.0192 227256.1477 366646.0286 248954.0323 231584.991 364924.7912 148392.3156 294449.6628 265910.148 189980.1732 273700.2413 167065.7476 142539.2731 221799.8916 6634.834453 5261.849287 219026.2691 171952.9159 145096.1801 149947.2087 "2,6-Dimethyl-7-octene-2,3,6-triol" 1309100.431 1345906.201 1071984.471 1337475.375 1482186.948 1163658.316 1196854.784 1838176.981 801554.1607 1191200.358 1727092.401 977569.7393 942799.586 976595.3769 986535.5753 740119.9145 923206.313 955030.58 787656.6284 539062.0731 1059685.371 754846.5571 682469.8681 586898.8325 18534.59172 18894.63203 930363.0345 989663.3871 1049727.085 1039724.235 "2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one" 390751.7022 436488.6414 394093.9379 207815.7552 92888.10586 12714.43026 68775.0972 13143.23595 126972.1173 248382.0373 174990.3784 275189.6948 47188.65354 12542.43937 29024.38977 9971.678767 92919.06187 52138.45239 56578.27038 37445.87903 9342.536616 9715.132577 31570.90526 11267.11008 1218.220403 1523.428006 137365.7028 134778.6853 145677.5489 144792.6245 2'-Deoxyguanosine 5'-monophosphate (dGMP) 18058697.09 3509481.531 629229.18 1774281.206 202593.6063 164514.6301 229903.2286 243456.8346 10686348.66 554130.9849 1163584.395 644192.6784 234217.0729 163029.6273 169344.7545 157297.0535 12955042.67 49536212.83 304907.813 1022819.311 205547.4731 198156.7201 178996.6756 137979.2089 298473.2037 170358.1757 3903654.792 4071497.977 4240249.596 4347380.065 20-Hydroxyeicosatetraenoic acid 11343154.59 4287260.515 2184933.498 2841642.094 3112750.593 1595683 1341339.209 1681321.816 5512581.751 3882711.354 4227316.358 7145739.531 1720843.402 3043348.821 1323686.177 1151151.292 1454964.941 2342538.522 1280073.357 1333982.796 3742379.927 2539314.294 1504900.188 1697244.361 4289.654728 4392.959798 3033964.908 3021897.185 3183313.548 3407187.043 235BBF3K97 2720483.077 2913120.771 3001350.945 1775567.95 2056315.39 1730190.451 1112020.46 2004008.46 2897433.527 3514407.022 3305360.136 2876964.147 2134771.472 1532912.62 1872239.311 2163666.55 3589932.997 3393196.193 3834394.718 1351045.197 2374927.051 2182419.945 2008709.114 1992237.505 12294.72966 13317.36954 3026594.047 3046003.094 2901104.62 2841305.027 "24,24-Difluoro-25-hydroxycholecalciferol" 151917.438 146008.6197 117004.899 500081.0736 253919.8891 250526.7002 176198.1124 269809.6072 91490.81936 93525.4231 99467.80366 103867.818 145917.4667 178044.3995 216024.7523 94500.06564 100905.4356 93822.4342 103166.1744 96690.33071 114088.991 159124.7818 115906.3247 99213.8973 22171.12195 24015.25144 129014.3126 158982.1359 142714.6953 159307.6894 240I539PWQ 3473946.27 3623962.03 2897231.953 1657127.767 3941248.603 2544335.539 1725471.684 3431200.301 4878630.266 5739546.759 5677298.329 10000797.21 3731572.971 2201021.98 2398027.986 2182363.116 2349491.039 2455533.578 2246283.13 7135639.282 4042510.182 2981087.524 2584967.836 3596404.346 4409.26829 4274.836623 3203140.992 3157634.879 3129982.064 3018119.14 240I539PWQ 2 5433149.941 5284880.103 4537000.813 2554396.402 5808811.995 3861743.296 2573375.955 5272890.471 7397392.824 9126132.839 8988558.565 14180024.08 5847503.511 3487683.108 3913154.819 3453831.269 3795310.85 3797325.366 3529502.279 11722815.59 6693740.802 5138147.631 4553731.668 6022738.545 5361.591427 5522.688272 4597903.547 4920642.599 5136595.77 5305716.669 240I539PWQ 3 186128.26 168706.3658 132027.2704 227406.5224 178217.3459 179465.6131 183005.6639 189999.0699 126634.3805 168138.8171 201185.8186 236025.3181 247592.8513 247436.7931 226064.6844 279810.2629 270709.763 286135.9227 283309.0109 340471.5037 283302.2668 316999.2291 1835708.576 384052.4052 1010.606396 1094.728685 265736.6328 301984.4317 309333.6229 347546.216 "2a,4a,7-Trihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate" 541424.9686 661526.7789 776817.952 836419.5264 517749.0625 822417.467 738406.7118 677523.4945 738557.3548 492277.1237 864922.2901 747422.293 980596.6461 841932.0842 1150115.035 843257.5029 1211910.259 986780.7937 972615.1482 577941.5889 801338.1142 770615.2921 662139.3775 593088.3802 4289.906235 4315.95844 969802.9929 1026138.873 1020375.517 955258.0183 2H-Pyran 541862.6672 695984.0791 535896.0603 406149.5832 256854.3427 102049.906 236561.4795 167491.9784 553228.9337 505186.3376 324108.3507 334339.2606 62408.20996 134495.913 119566.3623 93558.65505 146913.3141 158156.505 292837.6104 142880.558 91525.63842 124360.2076 116744.6718 150842.9852 3692.820378 3129.959876 235969.2681 207749.6879 213709.3777 212163.9499 2IAP3WIO1P 14492.82046 15045.74409 7705.055941 61990.51738 137757.771 106975.1711 138108.988 200871.824 25856.45065 19270.95753 31345.63511 15415.94941 120750.5879 87562.41589 128251.1829 143087.4131 32686.26728 21700.93548 24671.5521 25365.25047 108362.8318 142732.2302 82057.31831 167097.526 1257.2461 1210.975732 67800.52521 61239.47286 68322.20515 65254.79743 3-(1-Methyl-1H-pyrrol-2-yl)pyridine 145603.3919 183953.215 194499.3737 397364.892 320625.2851 441657.0796 318941.6963 432998.6231 60591.88016 100917.6071 156670.4123 212022.2454 344280.2477 337603.7964 405018.713 333427.1554 193117.3388 202567.4901 235066.9247 217580.1015 339682.5303 417860.4893 441934.9969 296293.7588 937.4604118 854.2750024 289426.2127 259175.7338 306381.8697 251258.8998 3-(2-Furylmethyl)-1H-pyrrole 223860.3865 270838.9507 395624.8362 815687.813 449162.1415 62136.82908 213660.4868 88420.75222 241952.0797 194293.4424 291064.9258 161018.2108 82235.32381 109740.6938 93371.16936 81680.52098 117671.9664 140007.4353 131405.9425 32665.88327 42930.49339 93248.77132 168073.9102 86003.14397 1818.841325 1615.895854 208300.628 203583.1163 202031.4738 177568.0029 3-(2-Hydroxyphenyl)-2-oxiranecarboxylic acid 115162.0812 291835.9552 640593.9262 182869.9713 267164.4719 485206.9553 765660.2911 272667.1128 611474.4984 692535.0093 248901.7235 98085.60974 175181.3529 602240.2021 887167.2758 1131770.676 150108.9347 645075.7621 482758.0916 63706.21452 265157.6776 509903.7782 361196.794 1006225.045 1619.882962 1571.593244 391901.3564 419924.5295 448377.5297 326810.4049 "3-(2,4-Dihydroxyphenyl)-7-(6-hydroxy-1-benzofuran-2-yl)-13-methyl-4,14-dioxapentacyclo[11.7.1.0~2,11~.0~5,10~.0~15,20~]henicosa-2,5,7,9,11,15,17,19-octaene-9,17,21-triol" 701468.2537 769094.1487 815638.7547 737422.187 1163846.635 1106089.899 1094242.488 1339088.213 799943.9718 816977.5825 1377522.317 1188161.314 2213811.722 1296949.904 1425816.969 1821270.923 1199304.41 1989076.699 1602707.302 823614.4091 1898982.226 1420511.163 903582.5153 1661402.72 1739.264078 1772.609246 896874.1215 1031744.968 1186239.922 1144304.299 "3-(3,4-dihydroxyphenyl)propanoic acid" 32552468.31 45962774.54 52944820.28 72217371.72 40239886.95 59575454.37 43364922.6 40951443.95 57345725.42 58496323.59 39731853.99 36997559.59 37912634.41 3000272.503 46611407.77 54814671.02 30435898.37 45600365.14 33631103.04 20252825.13 44454700.82 3251956.236 3594860.809 70321753.41 4852.914207 5057.054055 44708822.19 43631942.9 42583041.25 40990942.88 3-(4-Hydroxy-3-methoxyphenyl)-1-(3-pentyl-2-oxiranyl)-1-propanone 387558.9634 442309.357 904917.2863 383811.8759 156341.491 62229.04867 82616.44865 59492.70854 848680.4778 352410.4631 261328.6098 430051.4331 54552.05776 57497.83753 113879.9861 137215.4729 199126.3028 316961.0441 289522.0629 195003.9571 116847.9158 69345.12448 38356.93525 94415.00181 69848.5336 32510.03749 240811.0039 220464.3871 183602.8013 228023.783 "3-(5-tert-Butyl-3-hydroxy-1,2-oxazol-4-yl)-L-alanine" 1655696.716 2163042.701 2879115.639 2261063.084 2316817.677 2320478.984 2517294.428 1371926.251 3358162.266 3069199.421 1385664.068 1775675.906 1967240.773 1846473.62 1424124.771 2160153.718 1268493.985 1933843.634 1373493.266 1536216.916 1765198.383 1421331.988 2389996.292 3434081.225 2969.49281 2968.307084 2111277.709 2158531.639 2234972.356 2150463.593 3-[(14Z)-14-Henicosen-1-yl]phenol 17043343.36 18879350.43 17356771.76 12120414.96 19680441.5 8505846.2 10077713.94 12993309.82 15065002.13 19574860.56 22389889.51 23541952.23 22819452.65 5311229.988 7740665.931 6355087.024 9454347.507 10838599.02 13700730.2 14336571.79 20085354.59 13478043.63 14381945.18 20740990.81 12692.92734 15224.85989 16466711.29 17158424.37 16115366.33 15132799.39 3-[(2E)-2-Hepten-1-yloxy]-2-hydroxypropyl undecanoate 4998223.887 5448580.156 3439422.102 9790829.597 3884772.582 4501814.662 4281900.067 6211683.913 1630785.894 1708986.491 3488644.606 4818381.565 3483060.36 3031895.488 3932683.478 2432881.677 4117122.589 2529447.697 5349170.385 4360101.457 3422516.232 3476349.712 1629038.89 1521835.638 132633.6006 133480.7664 3851947.279 3738946.178 3873145.829 3862827.03 "3-[(2S)-6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-2-yl]propanoyl hydrogen sulfate" 181498.5924 333483.6052 265008.0161 163078.9841 149075.5386 121358.5441 147506.7261 113998.5962 207199.2215 210783.5533 194932.5182 145384.651 107628.3523 93578.21948 107913.5767 123430.7332 150802.3368 140491.1898 84774.92252 122449.5858 95754.54083 77441.31584 46829.09158 95612.21655 2454.913136 2372.369257 113701.8549 117537.916 136902.2628 130459.5289 3-[3-Methoxy-4-(sulfooxy)phenyl]propanoic acid 918127.5336 2864414.178 3809110.657 1596039.989 2479839.362 1271026.93 2112005.48 377748.506 1304840.857 1557145.397 760928.8449 338658.2284 825820.5172 314764.2318 546385.1358 826380.5263 153258.4937 358491.9111 409363.1788 46880.43259 888840.5661 846921.5604 1134314.286 1365008.715 2250.709885 2248.643213 1129581.538 1200913.873 1217995.124 1299002.676 3-[3-Methoxy-4-(sulfooxy)phenyl]propanoic acid 2 70163.65953 84468.68946 178914.2055 419749.6348 218018.3397 24467.16883 106982.3641 119202.2446 137354.3021 114573.3473 25154.75738 49804.15233 115467.6825 20046.73693 80682.35836 100076.4694 12003.84127 11945.72199 40098.09906 11620.14519 27705.53258 53286.99389 22499.38341 21838.01416 1342.082093 1345.630958 90697.77716 112095.1298 105257.1121 125502.0751 3-[3-Methoxy-4-(sulfooxy)phenyl]propanoic acid 3 302363.3965 323680.1411 311739.3363 188229.6013 218018.3397 120686.6062 246977.916 119202.2446 335889.3339 114573.3473 131463.2483 49804.15233 115467.6825 69375.44303 80682.35836 100076.4694 67329.94705 109948.9228 127473.227 13427.02958 99677.94126 96210.21926 137690.2014 100152.0828 1363.389737 1335.424703 115075.4403 132918.4387 171040.2873 182181.5323 3-[4-(Sulfooxy)phenyl]-2-oxiranecarboxylic acid 595624.0027 1942263.858 2786214.94 1092593.81 1560777.201 1702911.934 1444225.83 1120247.16 2864454.795 4311857.508 935541.7019 164924.4555 569666.3476 716339.6613 991126.5061 3731516.823 332647.7828 840499.9815 370427.7331 227605.3557 1653582.114 2194972.319 2670707.745 7205462.567 2893.052233 2794.343438 1651265.785 1728551.67 1862693.689 1884148.002 3-[4-Hydroxy-3-(sulfooxy)phenyl]propanoic acid 2557442.378 5191736.94 5216866.921 2687606.374 2360212.997 2269869.451 3028423.004 1401696.51 2476435.628 2303428.089 1489587.55 805666.6218 1247988.053 754659.693 1490689.333 2397031.834 688997.7475 1438769.549 1062251.198 84542.70847 1513795.143 1545456.615 1794898.007 2980264.42 1278.98704 1247.934484 1895681.403 2014752.071 2062743.036 2095051.394 3-Amino-2-naphthoic acid 240526.5889 244670.629 484956.1369 367731.4305 462218.813 306269.6626 495346.5121 240758.9167 595736.6895 503496.9903 194054.676 167550.1315 374838.9815 256037.4659 385330.3149 507004.4401 91293.44965 240833.421 99138.03287 52213.78472 266028.0506 194215.4633 351958.2443 427607.524 1920.796053 1677.081154 284413.664 270171.6483 275555.1297 261743.2957 3-Amino-2-naphthoic acid 2 240526.5889 118402.6118 268310.874 635256.1927 317478.2967 188270.7727 115371.752 50041.67971 352933.6051 133388.9563 509855.5037 279724.9654 101752.1315 84320.73931 118293.2106 95610.08731 209793.504 289847.9647 301587.7609 206628.1952 266028.0506 441060.961 248848.5373 220888.9089 8795.560994 9276.784401 227194.2924 197439.1715 185901.8794 196036.6931 3-Amino-3-(4-hydroxyphenyl)propanoic acid 1315589.361 1836618.009 2116980.473 2917885.363 1597905.983 2336488.967 1767486.364 1640749.767 2423154.075 2531756.505 1669498.399 1626784.528 1619021.816 2271942.871 2042387.754 2506650.255 1299809.198 2167102.307 1530362.486 957447.2061 2077577.359 2241555.449 2433631.472 3428076.252 7234.090244 6604.81495 1802802.457 1947702.626 1941313.414 1953378.788 3-Amino-3-(4-hydroxyphenyl)propanoic acid 2 168468.9742 284227.7807 296185.5893 362624.9519 204547.8004 418220.6332 525421.7506 247433.1808 299685.7915 492021.5805 300590.8406 521423.8351 311319.3863 472652.7638 381424.1849 507556.5398 259231.9656 507289.5318 404086.1318 65147.11322 705077.3663 789651.5973 696837.573 1315935.806 3154.729457 3213.459242 218405.0706 352812.29 263288.818 294688.2564 3-Aminopyridine-2-carboxaldehyde thiosemicarbazone 179388.4101 308912.4611 289505.7068 80484.22447 142621.241 132043.4992 179003.3242 245580.1175 30397.82632 59625.08461 79528.59578 50655.31988 143349.4935 44013.7136 60294.67131 61011.05725 35745.5541 82926.49951 57265.4102 40382.53849 84418.15874 15770.58729 63117.90524 50337.7806 3346.32322 3274.833629 89260.52851 94476.51295 100251.2344 104288.8189 3-Buten-1-amine 497347543.5 577613561.4 495722195.5 548723106.3 579209223.6 407687537.6 420778550.1 444104280.4 606724742.2 652831664.7 754960092.2 1064321592 556450895.1 318151898.5 365403502.7 300801208.5 375903211.4 428855434.2 350298712.8 331378576.3 485054712 433100702.7 395681114.6 457371433.3 3707643.694 4522519.657 451264710.6 451687437.9 447603443.3 436735849.6 3-Buten-1-amine 2 10439861.08 12495308.51 12519487.82 11999233.83 12437941.91 10134148.77 11524371.72 9234385.771 12490801.5 13969225.99 9920902.649 9153564.204 8767023.821 10210042.44 8224534.75 8974912.839 7120295.541 6859978.499 7032503.046 7630552.493 8194716.163 7657320.075 7918763.817 9353469.326 40068.51655 182619.9999 8940189.016 9301075.004 9311563.433 9097371.695 3-Buten-1-amine 3 15988522.33 19834255.59 20214571.24 18941180.52 19597334.78 18752309.18 19028853.13 15749865.33 21156103.49 21022791.86 15172890.38 15576874.43 15834334.65 17917877.6 14703682.04 15692788.98 12345642.99 12259010.2 12276109.6 10907761.38 14716333.06 13814659.94 12925457.81 15846233.03 63168.83967 63566.34717 14858529.54 14379842.05 14032450.49 13351156.98 3-Buten-1-amine 4 2343422.73 3587424.38 3552549.314 2985596.852 3461283.538 5318365.244 4527565.711 2556880.152 5546725.59 4078143.773 2597668.753 4811808.955 5885657.843 6335152.652 5684719.802 5545805.093 5077448.359 5054010.618 4791032.879 1325287.544 5513684.404 5029319.782 4548655.568 4471437.711 83015.15622 91066.77997 4165129.967 3731812.276 3889103.866 3611539.285 3-Butynoic acid 2 16709261.15 17318659.34 13733248.98 9729148.833 19887037.17 23476530.6 20248035.23 19965763.95 15190444.16 16720129.37 15354991.48 27715678.3 17410690.47 22795710.06 20509967.16 20077602.66 21986946.15 26354638.39 27503368.69 11756756.18 19862617.09 22091213.33 17176190.53 17335173.7 27518.22274 27334.46729 21042095.74 20973771.14 20522155.1 20158037.25 3-Butynoic acid 3 330886.1243 637393.0812 609097.9829 454127.3546 649031.6779 1440606.655 1167159.786 582925.0974 1029959.031 703899.1201 688063.9144 1246242.812 1478925.23 1373962.488 1364350.6 1190875.723 1077213.537 1256654.929 1195205.653 473285.3811 1616856.553 1936860.409 1242451.677 1268691.897 15071.45396 9582.625035 918439.2611 908037.0749 848740.3251 778024.2647 3-Butynoic acid 4 6337806.556 9966359.541 9157077.976 5705451.883 10952211.09 22445121.04 14515777.57 9370881.769 18347392.43 8957082.179 8086837.863 11932083.13 18470417.39 17467212.61 16335216.27 16273391.73 12718601.53 13207735.87 10996830.28 4823686.23 15325611.91 15086274.2 11221599.9 11944017.33 8601.906361 7040.024083 12769389.78 12054577.28 10795485.35 9814281.105 3-Butynoic acid 5 4519486.507 5042846.331 7146887.852 2696489.514 4714890.301 7127451.484 3900617.035 5402820.214 5019824.11 5334574.889 5460527.785 10271315.76 5269075.915 8328733.837 7473531.019 7645043.729 7881679.472 9965528.327 12236286.08 4327312.382 8285553.137 9109008.117 10387097.35 8519294.715 22047.26349 21019.37666 11024284.55 10479726.46 12836181.8 15031367.12 3-Butynoic acid 6 865296.313 1202570.434 1185418.805 1252587.16 1073298.492 346400.5489 1024559.796 1011310.967 563865.798 1149642.551 1249225.639 1085760.106 481418.8287 386059.447 179037.5428 652306.6483 664896.6608 553490.2368 192725.2782 523442.639 884465.0506 581425.6678 346586.9388 495971.5732 5991.317361 6274.552339 785179.4694 617822.2115 519770.8413 566576.8973 3-Carboxyindole 111732.978 195184.476 248484.3175 131286.8203 180203.135 9851.005008 164658.6125 11724.40968 44172.86915 29468.59923 48614.2144 12568.4269 18268.38785 40773.5539 23087.00653 11186.55056 9240.298176 21013.95194 9007.002488 9235.494592 8470.633238 14445.73723 41636.64999 29086.51686 1941.262049 1877.610721 60802.54786 63935.38149 61200.14737 63251.31844 3-Hydroxy-2-(3-methyl-2-buten-1-yl)phenyl hexopyranosiduronic acid 503484.3887 430142.9682 344386.6394 12113.07901 574447.2729 232123.1592 310847.397 496385.5583 381673.8541 624337.4337 803454.4319 322517.1218 212791.3874 226040.9137 165778.3129 138841.729 140113.275 145932.3513 110078.2953 103841.2976 239839.9708 125596.8992 120483.8676 154389.6422 2280.003928 2222.777364 198622.0822 204327.4117 180325.7844 178125.0274 "3-Hydroxy-3-methyl-5-oxo-5-[(3,12,24,25-tetrahydroxylanost-8-en-2-yl)oxy]pentanoic acid" 2189673.332 875242.6686 1537508.995 1231377.736 3364085.239 3370032.274 3575798.72 753723.5687 1790333.53 1620574.4 1775704.733 1493844.792 3134217.998 2827648.21 2810739.231 2492193.917 2290039.234 1541451.388 1172817.12 3212931.725 2641654.473 2742056.273 1959978.713 2101241.568 6751.099831 5778.068793 2542723.867 2403171.041 2197586.875 2174469.34 3-Hydroxy-3-methylglutaric acid 7148430.769 9291229.467 7187783.823 9153816.76 5187934.475 952291.3505 1490312.793 6280928.743 6568531.403 940023.894 4886614.265 4981692.447 3262448.849 3340201.814 630144.2294 3381202.654 3460062.058 3748741.05 1355683.514 7615574.024 3387100.315 5645626.799 4729503.79 6285519.371 1416508.27 699423.4476 5232329.87 5253580.015 5249909.694 4623877.17 3-Hydroxybutyric acid 9272933.843 10975282.15 12317831.43 18939061.06 15721092.5 14501493.96 19706501.45 17676467.14 10068096.83 13066543.49 9363638.902 18437964.7 14881029.4 18759746.96 17034476.45 10647610.22 10854757.16 10933386.47 14321373.16 31594876.5 11362558.84 15014397.62 10993688.83 13552436.58 587412.167 234285.4597 12159112.85 12831966.5 13595142.08 13248889.13 3-hydroxybutyrylcarnitine 4938269.253 4937061.821 2467832.66 3827539.924 4247201.433 4499786.168 6794366.848 9244663.769 2941498.443 2742018.696 3470263.935 2824178.203 3422416.221 3020031.405 3497730.611 1996935.475 3641779.423 2731395.111 4273306.892 2708434.03 2257648.112 3108785.12 1582079.856 1643008.894 254905.2409 43791.56056 3140869.62 3225161.631 3101015.732 3119362.174 3-hydroxybutyrylcarnitine 2 3803887.255 3679554.848 3782138.229 5507765.947 3303293.257 3245353.774 3866497.75 5568944.769 2513491.982 2229176.332 3038479.772 2565129.126 2651192.447 2224095.968 2700336.211 1605047.176 3040876.787 2229069.603 3177121.249 2714665.952 1722848.661 2272330.94 1301452.453 1385532.275 50802.75194 20957.1321 2497745.771 2383811.695 2464825.228 2300369.315 3-hydroxyisovalerylcarnitine 2578414.922 2765258.211 2585203.819 2861661.359 2572430.615 2411210.389 2644491.616 2710160.498 2775349.872 2066463.417 3063354.269 2155576.204 2185876.245 1985658.25 1974144.467 1774782.985 1851441.129 1555508.662 1601891.392 1266513.795 1850643.119 2006373.645 1506996.031 2011107.104 600701.4492 67072.29446 1892061.129 2079129.987 1811830.533 1813956.897 "3-Hydroxyoxacyclononacosane-2,25-dione" 147297.0793 154908.5411 159340.2155 221961.8478 220178.6169 241309.8666 235273.1185 284643.7208 156220.6303 182141.4392 198347.8463 172436.1575 234804.7743 231602.6229 228411.6479 230329.763 214680.081 180539.2193 208397.4291 92694.53275 215089.1956 188098.1347 198588.2539 163806.5435 20094.24081 8053.491114 166403.3954 185196.2715 184996.7764 232349.8435 3-Hydroxysebacic acid 3676464.943 3209227.696 6424993.331 2098160.569 144235.7908 774392.4125 902738.469 567742.3863 5474686.757 2896577.973 1551856.512 2054395.636 439337.9338 516948.2562 569562.504 509522.5805 1115945.105 1334748.431 1646137.447 928168.4007 737977.0339 700689.6117 457478.8895 733756.0403 7453.738413 7180.373918 1341572.855 1474093.115 1493883.491 1513498.406 3-Hydroxytetradecanedioic acid 309739.412 537318.8635 292378.7011 958689.1857 693351.9167 846133.5301 1165740.332 1985486.911 115115.0203 129647.7339 413344.5248 246149.8 659047.4993 513428.8014 855282.2181 749918.9365 305538.1496 182794.9922 360710.1584 321687.5574 638787.8831 595280.59 373853.4677 305489.1383 4451.349902 3973.472079 490706.2473 484793.2718 521644.5847 502107.2148 3-Indoxyl sulphate 52284385.02 82013772.43 81045391.05 82834810.17 97732614.56 95451182.87 125607794.9 115138784.5 56509330.04 85853232.74 79616145.74 31691599.94 85356662.16 134317997.1 141140894.4 138514420.4 44787917.73 32446696.66 71360657.07 11169793.53 133558215.5 141344392.9 112072684.5 167291237.6 3287.686301 2553.086613 88200295.1 93860869.56 98258506.31 100179028 3-Keto-scyllo-inosamine 264637.9197 347267.7205 405899.8466 342144.5142 549682.4298 607126.1219 482088.7373 626206.0465 456279.4683 446605.7196 686975.4656 375794.2087 434890.5221 371028.6624 433288.1617 420265.2736 228917.0519 233708.8827 193852.9518 284891.7117 333056.6089 343331.4283 276325.5782 456030.0377 6057.08495 5737.585862 380894.9342 320764.6145 315184.1213 279882.2992 3-Methyl-2-buten-1-yl hydrogen sulfate 80583.16078 8102.67675 7151.282678 450703.9834 412286.8565 74356.19099 17866.38389 85508.79428 146579.7375 14524.61868 103166.9588 362539.905 84022.51428 171349.3308 81640.18745 87445.92837 36153.45555 23980.34857 39503.0007 375841.8963 290722.7349 162127.2777 80205.02812 223095.2878 1535.984918 1540.677293 112007.5359 115849.6236 125582.1765 129473.4017 3-Methyl-2-butenyl caffeate 359130.9816 289965.0321 246907.8586 80726.04078 604344.7813 137821.143 180248.5538 320377.3755 268130.0822 500612.9378 817886.346 330708.7254 259130.8497 133391.5866 140492.0671 112433.6018 107656.1891 97212.47267 58351.41484 78230.03545 341769.5558 179887.3026 182728.629 165355.374 3063.74477 4065.219054 206818.8363 208914.4473 220900.5463 228524.6292 3-Methylhistidine 14791632.38 15034961.29 13935398.69 10880662.4 15245014.03 18596040.07 13630063.14 17241596.69 18566728.75 19447408.14 20687610.51 14806389.18 16002495.12 16448613.55 15983395.36 16981499.02 20047884.58 18045870.84 18110502.05 21217659.81 16022886.4 16013651.5 13760989.94 13086928.66 6066.358883 5492.347765 14744677.44 14712278.71 13197490.89 13406958.83 3-Methylsuberic acid 3134353.196 3725346.603 5638862.305 3091883.104 1981607.897 1996400.161 2112113.445 1537392.691 4522832.851 3022547.173 2511101.202 2762227.116 1569242.451 1322039.143 1275853.624 1889619.771 2604356.286 2077000.186 2500768.21 1509988.174 1802896.788 1613754.729 1395586.056 2269773.669 152319.901 155911.6799 2008332.238 2082592.542 2248363.011 2180613.847 3-Methylsulfolene 8879178.088 12358007.25 17598162.47 11370710.99 12213305.35 11929649.82 9733623.591 8859072.289 17196803.94 18893814.94 8805629.942 6723786.845 6339006.983 6913427.187 6752663.736 8425790.791 4536400.9 7440599.254 4340282.429 5143300.582 5811853.631 6518991.453 6875953.195 10979411.99 74862.76673 77161.08325 7721724.796 7869273.328 7769758.148 7804939.744 3-Methylsulfolene 2 5772056.919 5871135.237 9319231.342 9242677.161 6986923.945 7903631.252 6343787.678 7139933.339 11589672.04 10673523.64 4665578.87 5322787.043 5080032.77 5539521.474 5275108.295 5947700.833 2913351.88 4625845.212 3667687.608 5051523.156 4866769.853 5277600.589 6403127.731 9307018.094 181696.035 168371.3295 7115068.76 7404416.923 7104054.752 7243496.112 3-O-Ethylascorbic acid 492826.7391 356599.1673 392121.9674 1515788.243 851509.1866 265333.279 370064.1205 861681.202 357112.5293 544837.9179 876152.7491 489000.4527 398799.5416 321357.7049 260386.8447 196631.1793 275801.3746 319407.559 215226.5381 154401.9947 571359.0139 324517.9535 288371.0307 223463.1589 1848.326226 1348.393783 321306.3621 284202.3099 381406.1099 314902.6184 3-O-Methyl-N-acetyl-D-glucosamine 195554.8976 628725.0435 71673.44604 167386.0821 444445.8173 729995.8538 369515.623 421259.1296 464894.404 51835.80081 94285.51491 287061.4583 799282.5971 645158.3288 694006.6961 643019.8163 943920.9943 636154.7787 456105.8591 106865.7501 789355.1727 1101550.431 871216.978 807750.9337 14934.6008 11785.1755 555875.9033 565709.4452 636575.8158 674385.6788 3-O-Methyl-N-acetyl-D-glucosamine 2 676125.0043 2399286.503 1759881.632 264432.2207 942095.6051 451275.8681 3579026.147 1867219.358 293866.2812 2193907.294 1981835.619 6182778.731 916665.8969 598765.5112 784550.5522 533412.6984 1755832.685 715932.0819 664331.57 222086.76 1477409.138 2885482.423 2542429.118 4239418.999 39749.70127 23808.168 964214.967 1070453.585 642169.5313 1580711.159 3-oxo-C12-HSL 170710.4558 57340.6831 80511.09654 351676.9355 56210.57623 29859.25504 30676.66269 33981.49276 34772.9105 96670.17493 73254.90668 120644.7522 29946.62389 43219.72071 32617.17622 26641.98766 66402.24575 75535.53007 83301.67045 31408.8927 31882.57695 20114.8657 26476.18755 63883.06875 1238.810245 1214.099367 64846.5522 53649.9898 76818.91022 83074.57988 3-Oxochol-4-en-24-oic acid 1710422.925 1418334.759 6279296.585 76023741.55 5947600.594 4264257.386 1342485.786 1227552.59 1010569.021 746910.8403 841853.6737 579572.249 1564571.88 667489.9353 3276856.322 2584035.204 447754.7131 500968.3529 766175.4102 285620.8376 8468810.592 4156152.736 3244820.753 2153392.309 2913.766152 2644.538789 4809696.514 4922781.955 4698110.717 4618857.884 3-oxolauric acid 1655950.747 1829297.279 1360818.678 2254062.327 1378823.948 1042578.214 1454318.131 1428989.686 462155.1238 554161.6026 900268.4022 1121451.378 1006675.059 682849.904 898285.0145 502705.8981 619357.174 638538.0693 825109.4167 896215.772 507691.5245 609339.351 367549.3489 356079.7421 28169.25128 26107.07703 907977.4564 955583.2731 999789.71 978433.3589 3-oxopalmitic acid 782907.8024 1003936.47 800785.1054 946905.6349 564618.9095 385613.1845 578282.6418 526151.6206 253183.8283 299434.5226 493980.3879 503232.6693 404823.5482 224986.1814 284870.1443 211360.3415 349090.2374 282716.2762 403764.8331 360793.7743 186243.8211 211476.1716 149586.8553 228024.5479 126982.5014 122591.7829 440333.9195 457171.0055 506676.0015 506109.7801 3-Oxotetradecanoic acid 3014646.795 3424679.809 2084226.121 4458895.536 3732756.986 3183387.991 3442228.308 4422161.593 692175.0094 968791.4588 2033083.437 2930833.168 2608112.532 2464186.376 2636170.116 1215953.371 1963141.537 1224977.83 2074667.487 2088974.478 1503026.999 2248258.233 981028.2874 606104.8542 36627.5963 35423.09835 2196148.995 2279723.042 2363449.366 2429083.655 3-Thiomorpholinecarboxylic acid 607374.9011 190564.6437 239121.3247 413005.323 1264374.247 2972827.32 70129.63742 298004.0527 1551900.43 141238.502 654166.6091 436478.3143 1630079.846 6971605.936 3449768.871 4299612.276 447399.6841 907859.4635 4045615.595 165353.0688 1380182.041 1937533.758 456584.9576 854421.1769 5630.200059 4653.705279 1324560.777 1275857.364 1205568.081 1106852.689 3-Ureidopropionic acid 5875303.693 10383078.37 13317939.51 10525635.11 8051590.001 8156173.775 10516616.16 7169485.17 6666986.835 6759116.9 4716124.878 4390900.874 3326594.243 4641016.393 4031180.229 3303755.697 1863923.674 3454830.526 3229486.3 7589036.424 3918029.429 5606996.296 4294880.548 7077243.749 2884.818909 2501.061434 6375424.652 6248010.497 5987557.125 5783546.705 "3,10-Dihydroxydecanoic acid" 221925.2873 260698.1774 285564.4993 382022.9602 299425.341 296814.6587 243477.1757 255951.5008 279619.5149 280330.8079 280532.5773 210170.456 189184.2406 186751.5166 180860.4445 235656.3524 164803.5238 206459.4026 152067.8075 89075.5031 267952.9381 232442.5852 188654.1388 304939.2426 2326.674092 5014.999673 208787.6325 217821.6019 231180.9619 224871.2282 "3,4-Bis(3,4,5-trimethoxybenzyl)dihydro-2(3H)-furanone" 84582.52341 380265.68 436374.801 288483.6695 167391.3917 355559.1015 341799.1027 246451.7879 302054.7735 289010.7381 72556.14442 47667.56951 73377.8399 207820.6847 160319.1721 215531.8976 99681.65396 85807.40325 70523.74482 147320.6355 39681.23848 178968.3998 111518.2768 167627.8623 3536.775175 3249.735993 220486.1524 232506.3403 187297.6394 198253.7112 "3,4-Diaminopyridine" 5788208.242 6887118.513 7168072.311 7984388.607 6122552.834 4986080.903 6102135.658 4818286.212 7532524.517 6836472.019 5436218.78 4522518.014 4686229.413 4617293.906 4278672.683 4178679.256 4561318.998 5120656.875 4404803.436 3854986.111 4420446.75 3958912.751 3852810.768 4588488.256 4376.822965 3936.171604 4741257.635 4721720.053 4546316.809 4421608.688 "3,4-Diaminopyridine 2" 890070.3896 1226982.116 1414938.651 716030.6515 661672.1356 429885.8554 735812.4414 329777.7568 813468.6301 719234.0774 632541.8815 474323.2085 407160.8685 325943.3186 377951.3735 341565.9091 371419.5317 463554.9154 321662.9343 72653.41641 262088.8411 270711.7272 236214.6547 389490.4479 9555.21861 8049.025328 437142.6873 460773.392 447888.8473 415328.6579 "3,4-dihydroxybutyric acid" 1182794.462 1698379.296 1865429.957 1575105.173 1934146.142 2330737.899 1664853.984 2123662.446 2335375.4 2197201.007 1710594.749 2796306.275 2157189.353 2253794.859 1795463.356 2480089.557 2357503.813 3127935.015 2745553.872 2229855.587 2097432.536 1969439.207 1974843.979 546364.3304 181673.4364 166925.018 1274166.434 2001771.685 1795870.935 2049390.304 "3,4-Dihydroxyphenylglycol O-sulfate" 30224.85685 62225.94085 283905.9214 47636.76736 55387.80422 45183.62322 102663.4051 11128.67384 69513.32381 84781.3961 16846.20642 16116.73818 24373.185 8422.51743 9787.725003 32766.33103 9336.539606 23379.91307 21623.69447 9149.485752 22133.30468 31838.83414 26085.09272 180818.0339 2072.51225 2065.347512 58350.01679 62747.17935 59133.06323 60469.48667 "3,4-Dihydroxyphenylpropionic acid" 22882806.4 29739775.22 35714159.61 60461337.41 26091049.43 31719086.2 24785827.39 25728175.93 37154902.6 41722811.4 26124020.43 19645040.51 20537669.53 30052916.51 24603241.09 29645053.92 15313493.9 24220450.85 18142491.22 15495289.31 23564807.5 24162884.36 30327091.09 40948914.17 4061.964234 2818.465499 28166006.37 28987591.93 29228649.2 27688587.19 "3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid" 94457.34759 123769.719 109736.5 54364.60839 164164.4465 114608.7863 160855.5644 172594.1515 100172.4678 174057.9309 134176.0292 119344.1005 123366.5365 114835.31 127412.117 152907.4182 104343.9268 69572.21948 154674.0685 22859.10892 144584.8064 104347.1104 125574.3394 105793.3821 1993.406232 3386.262942 61310.30291 83554.44038 108069.9298 89299.19436 "3,5-Dioxooctanedioic acid" 108466.8275 125087.7432 105434.9783 55304.37991 200571.7367 145890.9093 122552.8954 335542.0089 98910.4793 178777.9282 232717.4768 105920.9972 136781.0047 150685.9506 124622.1895 125955.4087 126835.0967 144882.9922 93267.02691 45862.38975 159478.6782 104226.974 93334.00096 109225.7441 1101.913567 1084.638664 95545.63103 99732.58143 122004.9879 112733.6128 "3,6-Anhydro-1-O-[2-(dodecanoyloxy)ethyl]-2,4,5-tris-O-(2-hydroxyethyl)hexitol" 27804.624 31047.58271 17555.31299 12565.05387 25329.61266 31795.88747 49587.35313 21162.37923 28106.22697 58448.19564 25860.56441 157122.0986 96745.36019 79503.73634 127533.5124 63375.55586 247283.0913 165440.9148 129636.3483 574472.0553 41916.78085 66240.81207 47824.18299 29550.45433 1844.634638 1789.644933 74090.60644 76719.455 84366.6885 89054.26343 "3,6-epoxyhexacosa-hexaenoic acid" 480918.8681 717393.4345 379543.8106 593001.2716 1511345.446 1246522.65 964149.244 1312013.152 563842.08 707654.7321 666774.9457 774609.5187 1298207.112 1198475.719 1131319.848 1290768.49 599344.4681 608683.3121 752836.8802 1010045.302 1123711.889 1097291.143 1280935.446 1180232.381 2144.697374 1872.573375 1003501.853 979442.6818 917953.4994 962555.7184 "3,7-Dihydroxy-2-[3-methoxy-4-(sulfooxy)phenyl]-5-chromanesulfinic acid" 185867.6803 516357.9029 856184.3737 266511.0199 525123.8701 358674.2782 402092.5513 155727.004 549386.2973 704482.0124 258135.9976 96020.97999 149589.4076 125129.4782 192939.5822 367795.8133 86974.02311 299344.3173 118035.7676 20986.84168 160915.6493 212039.2794 264203.3598 697940.8753 1435.072227 1392.291832 307674.6117 294411.6945 291377.6765 293468.8039 "3,8-Dimethyl-7-decen-1-yl dihydrogen phosphate" 901401.6462 1063190.44 748810.4514 1076762.927 1297258.411 147737.6735 77092.10713 75440.75268 2248283.151 2298913.736 4177114.243 1403325.255 578384.5402 180521.0448 145796.2145 90558.52072 273587.6297 127790.9333 80938.24489 152895.5772 2419781.962 1842378.402 541732.6075 1867112.105 1904.990564 1728.972462 1051884.412 954416.1774 947492.5497 963851.8103 "4-(2-Aminophenyl)-2,4-dioxobutanoic acid" 1844636.999 5303488.085 5119047.962 4382590.897 2892257.352 1143101.436 3010469.717 1766158.775 2929635.881 2915819.096 5003738.956 1808844.908 1583256.311 772650.0378 2676401.561 774514.0076 1784801.675 933765.9877 1015712.344 88995.04748 1008709.21 1179143.786 1301855.507 772264.2739 1928.240456 1869.444813 1570776.733 2180985.34 1609394.852 1394977.047 4-(6-Hydroxy-3-pyridinyl)-4-oxobutanal 10557464.84 21706896.37 23907890.05 5740760.47 14998065.88 3077616.683 12755830.68 4457854.293 9470815.826 6213498.313 5625796.541 3059656.285 5511673.739 3189502.124 4122281.494 3506371.118 3076634.285 2877103.398 2371437.251 240227.1147 2525555.134 4175941.592 2915230.919 4224990.401 691490.2685 31231.03596 6258841.222 6213526.429 6251043.656 6020302.771 4-(Dimethoxymethyl)pyrimidine 2016209.326 2070051.463 4375101.403 3126570.886 1604264.783 1488999.398 2115109.908 1777893.014 3396457.119 1999634.266 1833298.117 1573339.077 1270734.189 2397460.155 2165249.758 2891530.231 1515929.622 3931364.898 2143602.863 2724455.163 2553093.139 2480965.432 3370818.3 4463370.852 3726.817655 3632.277372 1535317.842 1985897.075 2250045.655 2579463.181 4-(Methylthio)-2-oxobutyric acid 13576463.6 17996719.59 28734462.45 13249190.83 12989632.4 14948898.01 13474677.47 10982051.74 24805485.44 28539775.03 12650722.28 11362059.7 7229628.306 7076563.497 8623428.424 13553151.92 8843564.658 16472337.66 8168733.395 10391278.04 9526971.103 11361291.45 11935323.58 20507002.23 29504.05566 39919.69197 12650684.17 11481666.68 11241295.1 11706221.48 4-[(2-Isopropyl-5-methylcyclohexyl)oxy]-4-oxobutanoic acid 1065095.884 1335049.245 1504128.285 1987564.169 1834784.044 1842732.662 1957501.924 1784796.637 1604370.881 1451461.42 1308832.732 1183964.395 1574896.242 1330025.935 1691632.19 1896261.33 699179.5241 919902.4952 858648.9404 363595.939 1401039.302 1376333.419 1234181.174 1830430.954 6337.787327 15665.27572 1273026.792 1351015.654 1351440.077 1386024.883 "4-[(4-phenethyl-1,4-diazepan-1-yl)sulfonyl]-2,1,3-benzoxadiazole" 31194.90617 21632.48687 24173.03372 13758.15181 6306.192861 11504.46072 7940.347189 15776.9593 27328.46114 29726.53271 26814.27262 12596.48483 15551.68309 24668.82268 23044.46151 12859.84241 33599.83293 38483.14053 21397.76439 35911.13776 36266.21847 29316.75022 59413.07697 37888.76002 11114.89523 11507.34044 73905.77384 61772.36233 48312.74303 46815.01266 "4-[(Dimethylamino)methyl]tetrahydrofuran-2,3-dione" 1653781.257 2043751.084 1502455.431 1127549.499 670123.665 297309.6843 696596.8448 442395.2668 1356235.263 1270029.272 908558.7055 742080.6803 189162.4625 373297.3842 291322.3098 267082.9866 332505.1429 450308.951 740066.8454 370283.5211 263041.7059 352302.6194 285596.7943 413554.3874 4448.226208 3672.330655 600449.9887 574954.0353 568472.4464 576053.5407 "4-{(1R,2R)-3-Oxo-2-[(2Z)-2-penten-1-yl]cyclopentyl}butanoic acid" 294129.1955 361983.9916 321349.3615 498160.6393 297794.8922 233231.2962 322684.4602 333373.0471 159633.179 199111.2929 198874.3387 213899.63 256536.3201 176603.4397 243238.6964 172626.934 150204.1005 165785.4163 178339.2147 196852.5293 157587.9023 173798.9091 132490.8874 139616.8632 1761.274667 1779.886726 218562.4997 224752.9899 224256.787 239145.1021 4-ACETAMIDOBUTYRIC ACID 2074758.282 2539602.551 2891454.962 1318371.91 873336.2843 907443.8836 1868389.824 1488831.702 1092714.55 693694.0554 1097516.295 1479424.648 849170.2233 1461301.446 1536912.689 833083.6606 1201349.03 1255835.482 1888355.451 1684334.21 941041.4781 1065303.962 922177.1226 1042436.491 12483.82231 8380.472751 1305127.268 1303915.962 1362572.717 1324075.972 4-amino-2-hydroxyamino-6-nitrotoluene 420228.8391 205008.4112 10968.45894 487755.0207 116877.1761 165211.233 122713.3647 275061.0755 159843.8916 162563.441 172207.0044 260006.5642 169110.8473 218379.9993 261040.9472 152447.3456 243405.9381 220133.0231 218304.0918 60003.20741 203470.4327 214043.7102 185199.3841 181756.2997 1393.078929 1742.094821 247297.3779 9218.212071 200577.5369 164712.5736 4-amino-2-methyl-5-phosphooxymethylpyrimidine 435082.7201 205827.8006 764557.1774 242096.953 1333175.553 1369923.178 1631375.197 996107.2029 760396.229 925371.5952 1206019.645 1156322.38 1702863.175 1492544.987 1107903.773 891072.3115 1828389.536 746739.2917 1012799.923 1096642.786 1327316.737 1219316.379 842540.5088 1517166.948 15958.25988 15426.46209 677916.6627 889573.0195 1440992.292 1228547.522 4-Ethyl-2-hydroxy-6-methoxyphenyl hydrogen sulfate 121606.624 162053.299 286471.3102 228316.7268 56214.37442 38888.27796 88624.09495 49269.90107 72068.16928 101010.6316 68370.40872 26305.64584 36980.22866 8633.737399 35305.20521 18929.7886 20491.61153 26199.15057 19608.40711 5042.365506 13122.04623 31781.75529 33354.17009 61434.83798 18759.95526 20260.97503 76197.68006 62989.8861 81425.88276 94533.17929 "4-Ethyl-2,6-dihydroxyphenyl hydrogen sulfate" 306582.7278 588310.2816 593613.2094 287757.5155 232342.5202 75447.80651 293939.9149 87268.97222 300146.051 214387.9836 189544.9758 80289.96338 113371.8108 82463.28452 61122.50774 74844.71473 74922.9136 78895.37994 107276.8335 58683.97654 79509.48339 91564.33998 66123.63231 130477.4961 1876.116509 1799.47458 196771.8199 196264.7651 193782.5408 185504.236 4-fluoro ABUTINACA 5593.98811 6862.365082 20806.13298 144195.7845 18178.17291 27177.38686 6710.806458 5246.97877 78398.72779 101389.0392 53389.59257 13034.57199 3919.306082 8885.943478 12972.38535 23189.40597 3863.152179 7823.196576 5095.623056 3076.50805 26462.0459 13830.35921 6876.947659 18280.68906 2912.048373 2599.423356 26254.55209 27745.2828 24869.62027 30333.04793 4-Fluorophenylacetone 13747565.2 13811584.36 13277607.2 13896616.42 13721487.03 13397509.78 13682162.54 13797808.7 13375972.05 13304136.72 13068323.33 12937117.11 12780238.23 12499164.32 12574180.47 12887217.78 12909637.39 12670878.19 12467043.33 13267203.5 12007929.84 11788563.44 11012219.89 11606863.23 12937.23265 12611.69473 11490434.29 11351084.09 11123383.94 10759396.77 4-Hydroxy-2-butynal 8032461.788 8903975.822 8076327.145 6732371.132 9388776.931 10459580.89 9910773.07 9374834.105 8632067.214 9789446.307 8972163.491 11381029.73 3033504.756 10435717.91 9412250.822 9706183.313 10065151.05 11124164.71 11931546.74 6838135.255 9548777.236 10500768.86 9005639.407 9200434.659 70472.6846 41761.1494 8664789.713 9206803.004 9326159.014 10179547.25 4-Hydroxy-3-(sulfooxy)benzoic acid 498352.7193 780285.8521 369055.3018 462280.3333 607264.9893 390568.4583 775585.9552 350472.7573 340034.0155 254463.2803 300691.9006 232887.8345 389473.4723 295542.8179 272060.2607 446473.1034 261568.2738 341461.8809 267434.4741 44065.73698 315882.9866 316487.3803 244634.2395 360195.044 1286.48696 1237.726079 288588.3919 354996.9787 364084.331 366825.0175 4-Hydroxy-5-methylfuran-3(2H)-one 567416.6187 309495.1355 550171.402 764872.1886 446621.0414 1377720.193 674060.2116 803606.4315 513278.1713 618500.275 449367.6709 490239.9202 450010.3846 816202.4927 889911.3737 813773.8521 865005.2703 673531.2542 666718.2842 1449445.29 615363.3771 701982.486 902312.1243 973440.1391 268973.6273 264474.9506 492638.2794 579723.2104 588583.6212 559123.2248 4-Hydroxy-5-methylfuran-3(2H)-one 2 503708.2439 638262.6129 1707299.578 229796.3236 390311.0765 1617813.432 1286772.472 771425.9645 1146814.003 916346.5521 757546.414 1458862.174 1256946.337 673610.1171 1213783.134 1792319.769 1314219.147 1615202.025 735021.4316 872573.7615 1079896.728 1425360.874 1557333.912 1091790.325 20761.05699 19179.05955 1229251.988 1167698.894 894426.8525 1194830.237 4-Hydroxy-but-2-enoic acid 13798837.69 15145488.07 16489099.18 12028866.63 14385963.82 16545673.6 14108674.63 14466710.88 16700305.31 15999138.53 15221538.18 18277647.4 13702853.86 16460449.84 14377104.63 14936776.42 15093169.69 16713815.45 18033704.88 10464289.21 14654242.48 15472198.87 16037628.84 16346691.24 892026.0597 1728649.789 18082412.72 17143142.8 19106689.98 17317864.74 4-Hydroxybenzaldehyde 284693.9285 360963.957 288460.2524 608446.7208 268756.2919 107992.338 32578.23796 150302.5729 344550.8767 462176.7959 387858.2125 214336.8064 123588.8857 163458.1604 150383.465 78205.81714 106697.3581 96092.75115 196601.8511 96748.02178 221175.669 220277.2986 265428.1399 421848.5292 7270.408669 2456.861635 217390.26 284511.4096 269174.6232 256160.3265 4-Hydroxynonenal 132213.3283 158641.7616 191570.0001 117499.2636 102640.8575 98133.63783 72259.33874 108263.7147 149545.8556 132708.2798 129427.4972 125581.0152 79473.56912 72146.19061 66106.3996 59587.548 98452.14832 95528.85445 88269.05134 87956.13863 86267.394 69076.62567 65754.25543 63376.08045 12269.3132 12752.37681 87811.51489 83697.025 90241.16518 86136.14142 4-Hydroxynonenal 2 5202074.227 5776933.578 9576019.764 5036951.456 1318542.291 1384665.62 1263684.58 1127275.655 6000702.038 3482614.076 2882740.619 3954737.483 1021595.811 918311.7904 909883.4285 999586.2189 3076702.973 2556998.407 3602439.53 3002725.007 995369.0883 1139926.9 816311.2446 1022345.96 68589.53328 54861.6855 2310056.775 2435496.578 2558112.926 2608727.442 4-Hydroxyprolylisoleucine 1968052.894 3966119.365 3475076.7 1700728.676 3782447.667 7913672.823 6416443.846 3712415.189 5139308.697 3929837.075 2992804.493 5047116.355 6829572.125 6152696.921 6354838.497 6060129.798 3663134.665 4861184.434 4393712.835 1412037.755 7311487.586 8896134.897 6901855.05 8044623.675 9595.704555 7785.00921 4577464.397 4448571.076 4402317.395 3915619.784 4-Hydroxyprolylleucine 262808.4541 469228.6741 445459.9145 109877.7314 143064.2087 777855.5623 608348.9835 63480.93259 646847.5388 517434.5124 290192.4182 651426.9756 690053.6131 720306.1525 651939.3273 489676.0716 412044.4528 576316.4981 132134.1569 144121.0574 780994.9999 1015359.781 542942.2133 876477.1697 13685.92317 12463.15572 517140.8372 616457.8743 489477.0997 593142.5291 4-Hydroxyprolylleucine 2 280195.7009 249304.6575 312534.7567 337803.0487 92845.10467 188398.9766 82719.02493 61933.70556 168040.7882 125021.3298 202627.3776 108471.7196 144481.8767 258229.8933 151007.7176 86386.80875 69575.15917 180345.1086 103338.4395 110149.6242 89959.31614 81151.02619 73334.27422 99897.08664 1353.113208 1259.641811 209593.3692 169566.8276 129191.2423 138309.2863 4-Indolecarbaldehyde 655344.7284 1028373.857 994968.6245 1704830.249 1355157.702 1762430 1389996.251 1953182.649 802226.2666 862078.4696 819309.1266 957080.067 1422934.688 1698663.787 1717004.948 1582411.346 756805.3296 886302.9538 946542.0846 1162753.724 1274392.583 1536627.12 2212583.166 1447294.239 1175.964689 1071.615639 1223559.654 1162300.405 1254282.973 1169527.317 4-Methyl-7-coumarinyl-tri-N-acetyl-beta-chitotrioside 288613.728 327472.691 350129.9135 382606.4349 304819.536 273255.0051 247412.6484 292400.6318 333440.2735 286228.6984 305424.3015 302411.7165 232556.7919 229047.789 212884.4958 200773.7527 273271.2441 255411.9203 236027.4445 89202.78086 185555.2208 54664.34789 2870.999334 33639.99122 774.9433649 791.671022 126153.5413 133696.196 121982.3914 132887.7913 4-Methyleneglutamine 1908624.423 997976.7289 1275933.5 2240696.905 3184820.175 161668.4214 68499.11488 331418.1708 3014292.087 1815540.528 2942876.005 3316941.694 1129617.986 193921.4254 132586.8581 138661.5952 160122.6957 70306.66818 67466.05778 425882.69 1305744.614 1640693.352 954716.7894 2261134.504 37730.79183 38589.77999 1323361.996 1286625.426 1269691.958 1223084.936 4-Methyleneglutamine 2 78334378.47 120809083 99075738.35 73473885.73 82490928.42 91346064.06 99495437.2 76960691.87 106239977 112505536.8 87844993.45 61993732.85 76576574.17 69707484.2 83262832.81 83314708.66 67226408.91 76312894.62 67345708.71 33251393.58 76192751.97 73324537.02 65748951.14 73331409.78 5848.95233 6133.517477 70348792.35 65284861.31 64330893.05 67586779.49 4-Methyleneglutamine 3 162065.1534 1396981.548 1143637.485 783687.5329 1159952.04 1655354.314 1812814.201 1011216.357 1810691.598 1734767.199 1220327.991 1055871.36 1567081.477 1571215.174 2013302.327 1661969.545 1659027.486 1876044.906 1316354.762 218287.1282 1369508.955 1782520.03 1445770.477 1335744.345 9729.486552 8808.862903 1350389.209 1106594.302 1231205.432 1143068.418 4-one 763011.2429 1113100.315 2403362.072 665994.9549 155350.7421 174384.5485 159460.5451 179907.6576 2506873.763 1088420.872 531432.6399 618036.3282 151354.5007 167567.7429 135468.9569 153559.1652 449872.5698 659848.089 409496.0648 658313.7061 129328.0985 144625.6476 130351.5889 135261.9851 5851.316404 9125.430488 470959.4853 469592.6703 435401.9437 451448.4078 4-one 2 3429781.246 3248126.58 3743837.004 2294419.232 3816592.958 2426198.433 2659930.961 5295381.154 3030345.542 3872226.631 4752034.366 2640137.373 1892191.56 2258187.051 1787640.048 1624942.642 2312613.688 2249569.96 1622958.699 1217894.146 2556054.004 1846943.167 1258074.057 1185751.738 11493.5858 6746.207604 2197097.67 2290669.26 2414670.488 2363920.29 4-Oxo-2-propylpentanoic acid 238310.2258 279380.7183 232675.0623 248797.5606 258570.7726 293429.7856 212416.8501 331164.5156 274270.2987 278500.3728 247030.8165 209182.09 242079.5245 211187.6175 320041.5746 287444.4902 269910.518 291698.5357 316690.0899 141840.2614 267246.5469 331567.2177 283636.4672 291874.8054 9313.918498 11350.55844 195027.6643 201125.6372 220715.3495 208966.7238 4-Oxo-2-propylpentanoic acid 2 270846.745 311205.7531 520648.9091 154655.2304 52562.29545 33356.57121 41053.01108 57187.07897 286983.4148 100876.6912 109430.6976 116120.4313 30444.35741 40661.96525 51434.10983 36414.42458 122351.6341 114775.728 121792.7768 76443.65604 36861.09197 25277.32583 26741.84067 42766.41617 9313.918498 11350.55844 114141.7356 80485.91705 87800.35269 93184.80266 4-Oxoproline 48382980.73 51247009.6 54224838.34 75287358.62 47523237.28 14509343.9 37967502.74 40454756.11 30578287.06 56011433.34 66011515.89 40281511.66 24598342 8988631.103 10257218.48 9518278.473 23556611.74 11675635.5 9998435.184 52811480.38 28927004.78 21685656.5 17609450.35 21619978.5 283700.0829 276735.537 30173589.77 32440728.87 34034503.43 35037311.36 4-Oxoproline 2 1146566.769 1320145.239 1384710.653 1983046.381 1170875.859 1266944.714 1357378.173 1205969.73 1521163.926 1319144.338 1305768.395 1017916.684 1461318.597 1041697.289 1098063.508 1013006.91 1120675.227 1112636.886 976289.1104 1056899.635 999907.8207 900935.7774 1232045.007 1077317.696 143947.3611 139143.6389 1197394.238 1164505.791 1509354.674 1314770.293 4-phenolsulfonic acid 64928558.43 89694154.23 103597359.1 63465118.14 115873818.3 36976506.72 37394194.25 72962353.65 63834461.08 74393736.13 90147448.91 27268237.81 70114736.12 72146741.16 91105578.99 89267874.68 33072971.27 31330460.11 44160357.49 11722614.55 104568764 80859710.77 56554192.51 122360806.1 3246.711443 12402.40088 60749377.44 64142514.85 67667123.07 68162538.09 4-Pyridoxic acid 897950.0165 1390491.572 338631.6447 454807.3609 1090413.638 699671.1389 1369704.55 948762.5308 692984.7742 499797.5405 403311.6072 410974.1733 1041956.41 710111.7856 818284.9751 563370.6869 248863.79 488059.3943 373754.5947 263371.6683 300804.9449 431676.2046 538576.6629 744282.0302 4768.703801 4698.097515 586265.6413 363083.4491 629971.3731 449445.9909 4-Sulfanyldihydro-3(2H)-furanone 66219.36074 56216.11149 39718.05393 99192.19547 76598.90405 193508.2446 164422.7695 256873.0504 88747.43223 68550.23577 103805.0386 76475.91249 237020.6547 161683.8527 86675.88606 76905.79825 127783.4925 38543.27859 86972.18982 145905.822 103968.0696 59912.32509 67873.77176 51954.65778 2334.403049 2234.274813 116476.7482 105411.4797 107194.5625 110159.2168 4-tert-Octylphenol monoethoxylate 525467.4758 504157.4495 537354.2463 1010332.83 1715224.397 1983497.104 1679245.286 1940830.853 488324.0769 509183.3323 525166.8443 934819.3851 1712911.532 1489736.817 1863373.484 1893471.496 384346.7696 374061.5858 440100.1552 231881.179 1627276.72 1576026.11 1464924.958 1928862.826 26288.33538 9594.425658 1009535.239 1021378.73 1093724.623 1091591.672 4-Undecylbenzenesulfonic acid 4341640.689 4315706.429 4458612.859 6857025.889 3545334.303 4362407.946 3163115.227 5704599.519 3496184.563 4008482.53 8441235.23 1941056.124 1188175.066 964886.6458 867300.0199 1560829.663 2048874.268 965289.9563 2338095.07 1635879.929 1574230.172 1074500.31 1966903.901 1423287.507 987294.8771 1033761.813 3137275.79 3459967.612 3502667.241 3868321.109 4-Vinylcyclohexene 361022.3559 347851.1088 644959.2679 229516.7071 107500.4742 105597.9254 115848.4654 63309.43465 605371.0281 333743.4405 199547.3431 351086.1372 85919.86327 51710.87006 126326.7373 119075.783 131132.8174 220465.5119 128417.016 210672.5953 53983.55613 121114.365 80115.78175 47307.06939 44515.52316 57471.17925 243062.3119 249440.9166 321870.3424 398336.3927 4-Vinylpyridine 32531.25927 54764.76191 116230.3537 132338.4446 66114.60398 74275.06385 41177.46761 37292.10008 179112.8174 231746.0939 160933.3614 160760.2285 47643.11667 110094.0671 45043.17901 46352.8432 13483.39441 75641.2383 62146.70766 241716.5337 88749.81511 37921.56753 88887.91407 65249.93816 3805.887041 3142.033475 80690.9751 83317.07541 83349.26352 73420.46861 "4,5-(methanoxyethano)isolongifol-4-ene" 361682.7497 346472.139 323132.7593 349904.4474 307260.3614 271872.524 292399.7772 269791.8918 274146.3147 261192.9109 268558.3373 286513.8368 308171.2083 319322.4337 311722.5506 253522.1352 300279.4518 85894.82868 300188.0685 246270.6918 144465.0869 274001.7107 312584.7963 277427.106 11356.01317 13310.64992 345719.9646 279658.8054 310860.5977 302715.3833 "4,5-Dihydroxy-3-oxo-1-cyclohexene-1-carboxylic acid" 469175.3589 242621.987 276263.6603 318285.8431 164992.8402 59169.50201 41582.86963 56771.72561 413153.5878 181301.6885 240129.0902 379948.9367 90815.35046 117509.9426 34424.75678 70863.77372 37742.33036 34147.03053 174084.9493 16294.35519 124700.1233 235179.6502 68793.78486 142993.0104 2989.907726 2871.460258 215221.7083 194478.9223 205889.2824 196569.2836 5-(2-AMINOPYRIDYL)AMIDE OXIME 2984285.971 5674665.487 4441230.996 3322733.932 2902673.408 4431830.739 5330788.271 2462480.978 4480651.442 3917569.666 1207981.241 1015707.452 3644089.531 3671837.757 4359319.579 4393020.691 2592571.132 3571137.946 2451666.564 1361441.409 2017694.075 2036534.039 2404463.672 2895977.438 5313.332598 5164.352834 2589505.95 2702838.017 2477917.666 2311709.83 "5-(4,4-Dimethyl-5-hexen-1-yl)-1,3-benzodioxole" 766503.4709 617171.6491 1246309.086 1922166.475 264346.9547 285306.5365 253118.4567 198453.5972 891449.5121 535283.3395 416802.2378 625957.6275 193367.687 161453.3914 206513.0934 180438.4627 407009.0984 388041.5547 450809.7777 373673.8289 160342.3637 176547.1416 139351.4315 157557.9467 4472.813948 3866.990813 387786.5851 394892.2681 403632.0503 403783.2429 "5-(5-{5-[(2S)-1-Isopropyl-2-pyrrolidinyl]-1,2,4-oxadiazol-3-yl}-2-pyridinyl)pyrimidine" 29640576.71 49767551.96 43366276.48 20272006.73 45667139.9 70167933.96 65395276.12 44816465.42 62721607.52 48159789.26 35431064.76 35516561.66 55480050.66 57957510.25 59108799.23 60232456.86 54482656.45 50146952.76 45266736.23 26091266.82 41242979.98 74905687.04 47994952.21 63777474.37 4718.308156 4243.276626 44731257.53 44103725.11 41976578.02 38891939.7 "5-(5-{5-[(2S)-1-Isopropyl-2-pyrrolidinyl]-1,2,4-oxadiazol-3-yl}-2-pyridinyl)pyrimidine 2" 3758377.476 6667189.128 5239019.271 2583045.95 5476024.162 7716932.908 14132955.89 5721675.201 5323554.536 7081977.273 5196958.393 7158799.548 6101533.424 7794373.304 7497530.457 6790933.595 4985925.424 6909416.221 4969928.282 3351267.212 6146819.226 14615874.23 7307850.919 14618828.84 9239.012367 8596.665145 6932538.309 6178952.552 6675334.126 5708241.537 "5-[(Z)-(4-Ethyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-5-methoxy-3-methyl-4-vinyl-1,5-dihydro-2H-pyrrol-2-one" 446331.0517 560714.841 424178.6024 106920.5691 668526.8233 767484.1392 719127.0425 901778.1448 455236.0667 454615.6891 518928.4409 415998.5493 603851.7426 515448.6478 430290.7458 425976.4826 418295.8742 333908.8752 332766.0043 930568.2354 412257.0689 370643.3662 318117.2589 519448.052 2239.543395 2032.613143 425483.6564 398256.6941 654691.1857 371045.3196 "5-[3-{[6-O-(Carboxyacetyl)-2-O-{2-O-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]-beta-D-glucopyranosyl}-beta-D-galactopyranosyl]oxy}-7-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]-beta-D-glucopyranosyl}oxy)-5-hydroxy-2-chromeniumyl]-2,3-dihydroxyphenyl beta-D-glucopyranosiduronic acid" 434722.3244 222001.5164 421293.0541 136972.0069 311969.4704 447272.2048 252842.1334 295596.6974 473769.2254 470576.6054 353334.4313 293950.2367 318523.9136 151846.0745 229430.4592 436399.8416 419108.8339 415004.1605 285139.313 356308.9742 213584.3621 400219.2092 266254.1191 358450.8866 3423.532752 30059.16039 338937.0126 341492.0907 358290.732 335271.6063 5-Hydroxy-1-(4-hydroxyphenyl)-3-decanone 189174.3916 216691.7425 236778.8891 441910.5524 677505.3201 604649.8774 650857.3645 636863.2877 182555.3671 189740.8911 164569.0423 191975.7967 550521.211 494269.5872 653468.8121 571833.9662 196319.5301 178437.7091 195198.0891 172397.5024 532891.5622 548839.428 444769.6181 607658.2197 39765.38908 42945.1423 245263.5128 422658.8812 425518.7333 271282.0689 5-Hydroxylysine 1120233.265 1518067.73 1728600.629 1304493.123 1066877.634 1279756.072 1179742.753 1044893.562 1461857.825 1450066.807 981691.217 1204461.879 1157064.408 1021560.883 839694.6972 859125.2334 553920.5527 794199.1311 534967.1442 646372.3118 887299.2375 960971.7163 776384.5368 960100.679 7700.294683 5225.057461 947679.2311 894307.2712 909470.4136 814903.4522 5-Hydroxyvalproic acid 708693.8842 847127.5364 780786.1754 694485.5296 944906.9971 769416.4844 786396.4802 1091585.406 575814.404 769571.4058 984986.8221 648767.2791 756175.225 774482.1806 758417.0879 670462.8421 755781.6162 688013.9755 637146.7212 597235.5986 1003276.502 748075.9062 649105.5641 627413.5163 5566.960452 3466.832452 652453.1496 701374.7971 704352.5773 724821.2747 5-Imino-2-methyl-1-cyclopenten-1-ol 180636.4925 273016.3075 318053.1042 159806.7313 293266.2471 496234.2002 409839.0835 217426.8796 535413.4939 347419.619 297750.1607 354538.1975 415598.024 390811.8837 395266.6933 534607.0826 428991.9397 448210.367 341539.9198 71313.8953 440263.5867 479483.8078 345412.9304 532142.6435 3518.467703 3494.830662 316578.7036 331210.1591 312238 291109.5605 5-Indolol 80690.33193 140384.32 154714.5231 138413.6771 159552.8629 145445.0962 208889.3575 194832.7273 74948.30499 133633.9157 128014.5192 41483.00724 142897.989 238419.3302 231650.5181 230143.3251 70411.84424 54406.29079 106732.1564 10895.98653 217292.6134 247044.1339 188928.1561 287904.3643 1945.988488 1985.950578 154418.5411 175052.2303 182360.3578 180384.8924 5-Methoxy-3-indoleaceate 4550772.007 7445833.757 6646993.313 6314773.372 5039500.168 4507264.598 6256813.752 5732441.83 3638344.495 3452861.896 3546098.154 3427962.546 3287225.924 4717266.881 4490676.795 3637327.582 2274852.104 2753889.425 3980233.29 1627991.585 3087631.577 3519212.898 2811830.252 4219937.657 3886.283429 4483.470134 3745522.978 3746757.821 3797760.678 3556412.841 5-Nitro-o-toluidine 3048134.584 3632085.819 876446.9049 1002827.246 1267001.47 2437322.321 9378998.414 4113487.929 2045149.154 4859834.978 4124362.174 4217290.357 6496234.982 7700191.266 6526558.551 6724318.143 7143600.677 5241342.799 5922365.959 6783098.746 6246815.369 5982409.48 4696414.062 5042503.3 4263.837327 3590.928556 5167160.22 5149781.459 4004509.549 4801768.744 "5-Nonyl-1,3-benzenediol" 246473.0831 173667.7371 552646.083 583363.2084 121606.0238 107317.6619 86035.34302 126307.3298 251553.7802 173102.0911 120450.0567 189321.9418 130759.8966 88310.23775 95566.76133 76530.23305 140426.0424 143789.7973 126520.9047 236551.3224 65612.20223 75404.98294 62243.29189 74031.76097 71324.94283 61740.21517 193774.1693 100143.0728 180806.3821 134433.74 5-Octyl-2-oxotetrahydro-3-furancarboxylic acid 220414.8445 262670.018 423259.9573 198865.6122 261815.1243 163456.769 148984.4663 269329.4444 400025.2505 282619.2782 415748.3731 135997.1436 175339.7132 191817.3797 152981.0217 132112.5139 180602.4706 296757.1342 163245.5949 128536.4969 215410.5537 151192.5015 120613.3795 142985.1732 47335.61576 31952.17515 163891.6101 240657.2565 204604.3346 187920.5168 5-POHSA 63946.82931 93793.99544 66052.85163 102950.3896 139907.9098 52883.71769 98378.54551 116017.2205 80285.55274 86476.58973 77442.62939 83967.05506 95241.59018 48750.21576 69724.94722 59540.75958 48207.32288 63763.45073 59516.90903 41352.22862 95848.69762 69131.42642 57660.96103 101433.8183 5716.494962 6700.438088 74926.6028 90817.13131 84509.76822 73627.08188 5-Tetradecenoic acid 460890.324 422860.1066 448061.8977 739036.3651 299106.3064 195503.0108 254605.5104 212026.9474 264827.0717 443887.2447 233812.3539 196251.0809 193683.9413 116821.9832 243966.6857 165678.5783 271583.6545 295781.7587 331605.6423 109359.8876 112060.8559 117703.9997 216317.4048 255552.666 28688.2637 13193.45416 232429.0714 210689.2307 210085.6943 177178.1954 "5,2'-O-Dimethyluridine" 2159054.465 3018631.57 3402517.565 2904825.374 3036839.49 4561667.342 5449850.708 3294521.805 3863474.037 2947098.994 3277444.483 2959538.919 4268158.264 3379725.127 3944414.673 3225164.633 4383474.358 3885269.741 4252209.066 1392901.221 4261128.556 3431019.081 2423292.027 3223107.803 5892.319278 5757.790445 2939423.103 3004208.876 2782896.871 2923582.21 "5,2'-O-Dimethyluridine 2" 1583988.538 2329348.582 1789297.698 1516136.421 1919270.339 3082120.685 5445309.391 2326657.79 1847874.887 1931359.904 2780592.888 2835490.841 2607154.576 2018945.545 2909924.065 1884215.353 2700229.388 3054374.766 3300732.289 916496.6246 3130274.828 3477465.744 2174151.255 3607101.81 6086.577557 5319.552826 1893032.771 1939444.541 1958358.682 2196099.646 "5,6-Dihydroxy-3-methyl-2(1H)-quinolinone" 1571216.088 2256742.281 2255982.224 2589858.425 2859417.408 2662178.586 2421474.392 2279385.919 2138667.115 1636374.809 2123050.186 1120556.333 1546570.446 2071948.721 2213894.347 1388182.279 1172069.019 978559.2046 1645113.188 1321700.936 1428058.758 1950653.097 1637738.404 1721100.155 4525.014924 4151.356213 1709775.811 1697457.704 1652033.541 1581928.768 "5'-O-[({[(2S)-2,3-Bis{[(2E,6E,10E)-3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraen-1-yl]oxy}propoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]cytidine" 289288.1817 133054.0611 570139.6858 165824.6638 494949.3392 195783.3576 53676.59045 95855.85687 57345.29792 311415.7882 102162.1119 170463.5329 273114.9685 548470.2371 35720.40064 590103.6019 61749.41799 90150.12927 50212.70313 109271.9855 67542.78588 160953.5325 211605.8579 439287.0309 3238.172755 2797.658929 229134.7291 195320.8779 307121.4374 221922.4045 "6-(1-Hydroxyethyl)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]hept-3-en-5-one" 389602.3326 357518.5074 320484.4407 211516.4191 640479.6086 373035.4235 340526.0112 891277.0949 269407.1011 540324.6145 747241.686 288112.3943 262515.689 327457.1204 262011.0678 201137.7792 326648.1333 284565.1466 170915.8144 78968.91901 365464.8842 218882.8981 138448.2852 124107.4875 1789.763697 1590.062694 269129.0476 251241.3516 253140.1003 246108.61 6-(3-Hydroxy-3-methylbutyl)-7-methoxy-2H-chromen-2-one 112585.762 115120.1386 158821.5395 253060.4975 37361.0069 232464.6841 264490.1841 622966.5943 41525.10841 88169.5499 46103.98345 39545.24979 38429.91723 244954.5017 202974.3602 138310.6442 347190.7382 334915.0412 230528.6503 216593.3196 43219.43255 52491.58364 38580.51042 175223.0926 21043.24313 17836.92506 123813.4096 191777.731 166536.0815 134918.1724 6-Azidocaproic acid 547500.2918 736225.3424 808901.8959 482624.9207 604057.063 756614.1023 773353.3877 714025.0239 909576.0092 758071.9701 567532.2679 241843.53 475874.8685 584311.8184 565686.2575 584480.2416 439392.8091 416646.4365 381231.3227 563120.4201 351593.0464 658748.9606 439376.4141 591057.7218 2534.447363 2597.909687 445907.3707 494593.1939 538247.9251 534066.9325 "6-Hydroxy-5-methyl-4,11-dioxoundecanoic acid" 1751003.46 1616791.038 1944894.56 1241162.54 1047663.168 594271.5688 629945.5835 996090.1088 2170056.721 1799182.143 1559672.952 1620489.132 596127.3154 488416.6937 489456.1054 457533.3634 655606.213 761991.3713 611572.6543 962422.8266 848065.1437 535897.2485 473282.7585 515826.5473 11464.19864 16367.17863 811973.8768 832458.3094 858951.2105 877162.7848 6-Hydroxykynurenic acid 464319.6532 1125089.655 2156370.2 762907.8324 224988.8609 173088.5971 425677.4544 208984.4238 710758.4628 519536.6302 373358.526 173559.8652 81749.65046 170558.1989 138979.2486 130634.1399 79411.3269 183778.5057 306715.995 76904.32883 86099.31605 140787.5555 107595.2676 367447.0826 5415.476531 4559.646058 356937.8067 343839.7064 274700.3106 272612.4632 "6-Methyl-9,10-didehydroergoline-8-carboxylic acid" 128004.8042 153757.7029 131679.9558 138369.4984 117334.5081 138254.319 92901.54741 178250.3454 166543.7681 132152.0191 179106.0452 150414.2108 105207.7025 190643.6304 184817.9639 122922.1082 137360.3499 169012.4469 164211.5637 50520.12291 139715.2881 117730.7109 92548.35857 117295.2918 3405.326445 3129.498065 86530.30596 127948.7489 134764.2782 132728.5223 "6-Methyl[1,2,4]triazolo[4,3-b]pyridazin-8-ol" 1352373.871 1693660.18 1353577.787 1736065.118 1747447.191 1430500.694 829774.7105 1666001.838 2484761.016 2161988.371 2058632.346 1573244.179 680542.9676 1071845.878 1072411.862 997012.9874 697814.5284 467401.0255 673989.7868 342659.7151 971710.9388 1055262.748 544747.2682 352934.7795 11161.6558 3788.318011 966712.8443 1107599.232 1178820.235 1094495.406 6-O-Phosphono-D-allopyranose 807389.8403 593910.7705 182390.8957 573349.1422 80764.43553 449267.6274 282985.6665 651059.6125 1098932.384 296784.7813 713810.4711 196763.3959 39450.4071 331238.5702 277988.0204 231516.9901 279040.5241 356251.9126 400588.8098 154226.8252 51709.1264 43108.14783 32468.64209 76380.52188 25173.63069 20962.72297 268408.8748 236480.022 228580.1652 227172.3546 6-Oxo-pipecolinic acid 286865.4178 498210.7618 446395.0527 451236.2368 438414.9722 117055.2005 424886.6795 379416.5678 230762.1916 445614.522 481660.7263 463643.5771 164801.9993 116546.5331 135194.9684 196759.6225 246586.0546 74998.04288 138783.7742 244924.1939 241636.0653 221538.4162 200812.32 169074.9201 5662.04793 13073.40808 275057.254 227943.4568 253102.3151 243025.269 6-Oxo-pipecolinic acid 2 1348015.128 1333349.607 2218088.776 1554778.184 620082.8129 498914.8928 1085719.346 723745.1374 966345.8079 883802.4478 633060.358 473018.8853 227629.7512 468285.0173 366686.6961 257130.8076 251373.0219 235943.0747 492515.3191 516970.6307 249453.0766 476809.9094 231243.5938 826232.4766 9380.792 5216.405312 441816.4313 732150.9276 472031.316 444721.6611 6-Oxohexanoic acid 35633257.94 41186019.95 45979728.43 49856401.9 42208587.96 19845163.35 43103350.92 33268880.34 36198849.52 35331881.83 37066743.65 26198130.34 24133796.78 26439169.71 24458355.67 21436523.5 30205889.03 23436668.94 32319148.53 27821415.57 25690962.54 28785560.54 20717849.35 23106628.93 1051219.976 1100781.113 26933972.05 29434733.64 30482108.97 31167907.48 6-Oxohexanoic acid 2 3707911.106 3336971.212 5030355.603 5564890.287 3582692.258 1577000.863 4586948.086 3617422.39 2319315.39 1769219.617 3094500.233 1200722.271 1657311.266 2375712.765 2626802.977 1612494.739 2874940.042 2255903.645 3345859.78 3743783.81 2128310.032 2718967.417 1846923.335 1769008.889 319641.0728 1100781.113 2182689.234 2598470.388 2371868.092 2493562.467 6-Oxohexanoic acid 3 9344299.838 9017363.521 17402730.53 18294769.09 11843326.04 3282155.774 16990967.75 9374144.297 6541036.089 4813774.846 7690037.765 5756408.921 3852282.704 7811957.389 9431658.679 3563945.694 5833680.998 5424228.728 7564643.06 9092605.787 5739771.195 7190799.653 4407972.554 5134816.864 1051219.976 1100781.113 5708924.957 5491108.702 7061086.49 5543509.359 6-Thio-5â€_-xanthylic acid 104450.5872 67142.15111 31190.85371 59282.40762 84860.33135 69941.80072 58552.92984 108778.837 32919.97728 34695.75155 58669.20949 40614.79066 84258.28511 181664.0162 46918.61543 30773.13136 30075.31165 31349.48101 46340.09049 22739.56813 144203.4428 100114.1613 170012.7796 21775.49894 3873.808095 3376.700804 314820.0218 303855.9553 327219.2067 290657.6039 6-Thio-dG 1070335.79 1278006.157 1071860.684 709725.764 302039.6869 152363.8563 290452.4968 149919.5653 780799.7911 858493.6413 712007.5152 1076670.707 179412.7233 138527.3998 124895.4943 142628.3361 657646.1582 635026.4317 499106.4788 223744.5634 82883.19603 88360.16377 119067.9637 130182.9816 12166.01364 10248.2796 391421.9925 404823.6397 383668.3516 349185.7752 "6,7-Dihydroxy-2-(4-hydroxyphenyl)-8-(3-methyl-2-buten-1-yl)-4-oxo-3,4-dihydro-2H-chromen-5-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" 261459.0015 304075.8041 257120.8334 829602.2311 650486.5506 607041.6487 343186.9352 790542.993 409352.378 428574.4755 376508.4245 252326.6811 621099.157 697236.0287 825085.0119 234771.244 976804.3371 636359.7086 1011333.427 193972.9264 305248.2476 595300.45 383916.3617 268564.9126 8851.044419 7900.834273 340171.4276 464707.1063 578730.9615 600170.8776 "7-{(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(1E,3S,5S)-3-hydroxy-5-methyl-1-nonen-1-yl]cyclopentyl}heptanoic acid" 956816.0124 979437.3134 615870.1197 2011466.484 960110.2631 867806.9013 1019330.863 1032817.202 369751.1161 372953.1946 552421.7497 621911.4532 533206.4781 571278.8264 606689.2735 337915.4854 378859.2243 273593.6653 525113.0039 192756.3037 508617.9337 611130.2593 439284.7067 318008.0607 11633.89685 220669.1044 668469.8488 546246.1284 606562.2989 594958.8886 7-Heptyl-2-methyl-2-(4-methyl-3-penten-1-yl)-2H-chromen-5-ol 442583.7041 6656.948989 124162.7553 299386.5207 1069573.562 1164744.871 1328041.256 1733884.034 5303.930089 5677.326381 5808.54307 93155.51611 1053451.267 568633.286 1223000.315 980308.595 409804.9256 341716.6066 458871.8645 389661.9568 935922.112 1225770.909 464324.2798 1090075.267 2650.816293 2888.184199 557914.5027 537751.8997 509303.3624 502922.3464 7-Hexyl-2-methyl-2-(4-methyl-3-penten-1-yl)-2H-chromen-5-ol 1910293.76 3417874.891 2328069.907 1474347.386 3402618.549 1139443.256 1724398.05 2007095.925 2874753.721 2955949.257 3502296.917 3730301.668 3570761.167 792003.3177 1055517.635 789496.4414 1189070.766 1241664.313 1389132.709 1214005.919 2410162.944 1517746.672 1090029.306 1934990.412 12253.20775 14697.42686 1846258.828 1788653.442 1760073.327 1660104.136 7-hydroxy Pestalotin 230962.3889 213468.2965 379260.0814 101592.7522 60434.21152 35057.92825 56448.54888 52888.66364 248472.8765 181318.1838 121652.7442 155161.8123 47772.51213 46792.12983 36035.19926 38248.43984 73248.532 76771.12713 72620.84097 90244.42407 35532.06988 29164.93746 41802.33468 31090.50063 2106.250465 1727.079593 95550.0413 88928.49366 103162.3483 108635.8431 7-Hydroxy-2-(2-hydroxypropyl)-5-methyl-4H-chromen-4-one 200766.9633 150541.5349 150366.7575 117269.7621 263936.083 179728.3396 166818.108 348109.367 153561.3451 257326.839 395291.1058 173475.5117 174089.6278 215685.8142 167181.4988 158672.352 218331.4589 200360.4998 142993.7684 81691.44609 240039.0422 151223.0876 132158.8439 120431.0135 1649.591659 1667.023522 170333.7895 181551.7471 187887.9857 189354.6101 7-O-Phosphonohept-2-ulose 2696102.777 1515930.361 148136.8572 2335677.096 74110.30739 886013.6778 732349.026 1705497.887 3182126.526 187776.748 1361679.766 70053.82297 21268.82812 1196440.442 821840.3008 507136.4658 852479.8413 982025.901 852813.1686 761646.4305 69362.7432 29538.91128 8241.198252 33205.04077 9847.816684 12711.29485 648082.3165 709337.9747 721531.6661 730964.102 8-(5-Butyl-2-furyl)octanoic acid 119359.2337 116519.0814 84700.11188 128403.0309 453273.5413 445306.381 406814.4442 316528.2018 100271.4305 103951.745 94882.48414 95490.63006 286197.4613 256286.6082 315595.0445 320905.6234 99398.90805 101694.0079 95441.31301 83262.39978 250972.1486 177578.5334 215831.2863 339215.179 80145.19617 77590.1549 133250.7134 198902.6828 175253.5807 183421.2165 "8-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-6,7-dihydroxy-2H-chromen-2-one" 399642.8848 556268.8895 708128.6588 512082.5241 732501.6225 668383.5731 653584.0051 1537604.377 405855.1693 734788.9445 776654.5183 205737.0259 302379.4739 591756.8976 505657.2475 378701.193 558355.0542 634970.7252 355685.7805 102981.3948 501480.6866 405925.2368 177489.1641 149302.5896 10556.72068 12373.7804 427692.6767 462754.8478 481746.4925 402750.9504 "8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid" 30793049.5 42549287.14 37869016.18 36281219.74 50141004.08 68649326.5 51155203.97 38220160.62 60456189.21 59109410.53 55184145.41 61587397.38 60703504.95 57203111.39 61572045.82 63274757.63 55370471.75 61532027.4 57771429.79 13492922.17 62532075.47 45416621.27 44984978.14 58503924.09 12720.00152 12363.34723 51825663.2 45510811.87 46792701.39 33449086.16 8-Amino-7-oxononanoic acid 571814.2615 965793.2929 636402.9396 582544.4729 392960.7899 282136.9155 315938.3974 203541.237 717196.5917 523904.8928 445111.0483 653325.1388 204436.8021 320302.5094 259366.9543 274267.4224 350206.4084 347769.161 598684.5424 277586.1012 211212.68 285684.7926 237331.9836 432430.3906 14305.63683 12932.29018 369531.9546 389388.4048 385690.6812 397986.8782 8-Amino-7-oxononanoic acid 2 111515.4272 320708.8587 133917.532 585597.469 93232.57505 160691.2225 260253.7429 354231.3104 167077.0645 178575.8237 102902.6001 423567.4411 288334.3524 207361.5044 128670.0085 157130.9551 196865.156 97951.89276 211834.8211 62265.04208 310800.1567 115829.6895 91551.27671 90744.7712 3044.195666 1899.61434 117195.9498 101829.0714 116041.6069 108754.8814 "8-Azabicyclo[3.2.1]oct-3-yl 3,4-dimethoxybenzoate" 226476.8464 428656.0033 367809.0532 169046.3178 386532.1749 908655.2075 783033.0449 359039.1077 561001.5426 510657.587 323636.0016 498570.2289 522358.071 712869.2588 594306.9534 689961.0762 464025.4154 549709.4602 508449.0249 144302.6822 786830.0544 1041366.673 754714.0083 862898.3796 8817.682956 7153.799143 499565.513 475293.9912 451999.3979 402795.5291 8-Hydroxyhexadecanedioic acid 101673.7135 93528.82125 186105.8887 600469.3969 162399.4559 236934.0372 200474.1551 141765.2232 84826.18672 37875.43075 104167.4538 77502.60984 139427.0866 125371.385 186436.8051 214018.8941 77897.63781 89475.51824 116827.032 32379.4127 179988.6247 159314.8962 157569.8416 201187.5039 17062.78752 18962.59225 123519.2012 130452.7721 133501.6815 132670.4864 8-Hydroxyquinoline 403478.6942 707507.6793 692847.1594 639195.637 1089650.609 457871.9035 380969.9997 501060.0562 510038.1451 598787.8779 450670.6395 388212.5428 787093.1174 547631.0776 585991.1742 511109.3226 134193.0207 211886.3082 217236.2535 249502.3371 719255.3334 792459.3949 725282.9283 1311224.187 3096.041379 2077.262129 606743.5626 582440.4722 613324.8994 576562.9129 8-Hydroxyquinoline 2 898057.7897 978158.9547 1463090.628 2156955.972 1195101.376 231680.2705 845151.6569 409256.2437 679381.6669 681397.3175 696487.8231 396337.46 271273.202 275047.237 298314.111 191418.4622 279304.0617 295712.2527 285992.3591 31846.31304 146053.2381 261691.3878 341844.03 267285.2922 2105.162189 1882.607213 540975.7564 482343.8429 487181.7706 488319.3786 8-Hydroxyquinoline 3 898057.7897 978158.9547 1463090.628 2156955.972 1195101.376 231680.2705 845151.6569 409256.2437 679381.6669 681397.3175 696487.8231 396337.46 271273.202 275047.237 298314.111 191418.4622 279304.0617 295712.2527 285992.3591 31846.31304 146053.2381 261691.3878 341844.03 267285.2922 1838.758324 1644.367214 540975.7564 482343.8429 487181.7706 488319.3786 "8-Methyl-8-azabicyclo[3.2.1]octane-1,2,3,4,6-pentol" 1328709.581 902975.5867 1727557.433 1668047.328 825886.7251 2530394.424 2290976.705 1723495.751 2588078.669 1682159.305 1766013.728 2089713.44 2209231.133 2129334.56 1867291.213 2114415.719 2008393.775 1987285.831 1737741.59 631457.4811 2214615.221 2156971.819 1638845.306 1742503.907 198982.516 161514.17 1743923.92 1747891.071 1629351.539 1570441.877 9-ethylpurin-6-amine 604646.259 708182.1691 540426.8876 300389.0994 336914.8211 335892.5456 489407.8183 438256.1534 678530.4682 857418.0358 696950.7997 551226.3475 209502.3031 327138.6909 350309.9815 373669.2463 625576.0646 303220.6633 422209.4609 403678.1779 411055.5231 301602.3311 252499.5997 390213.6206 5160.695863 5388.797561 433777.4549 373794.0186 463010.8969 422035.2108 9-Hydroxydodecanoic acid 508632.9575 645606.9843 424805.261 575197.1489 363361.3795 286780.3896 417773.5069 344306.0263 137566.6185 160815.4998 252614.1721 274379.4987 277465.3793 181678.1256 268929.6044 139733.7365 177580.4418 163605.317 207086.8604 193997.6983 126587.5351 131055.0429 91137.24368 92206.41577 10288.33195 8630.963892 259279.3074 260545.0425 280117.2425 277821.6916 9-oxodecenoic acid 1751003.46 1616791.038 1944894.56 1241162.54 1047663.168 594271.5688 629945.5835 996090.1088 2170056.721 1799182.143 1559672.952 1620489.132 596127.3154 488416.6937 489456.1054 457533.3634 655606.213 761991.3713 611572.6543 962422.8266 848065.1437 535897.2485 473282.7585 515826.5473 3830.230696 16367.17863 811973.8768 832458.3094 858951.2105 877162.7848 9-oxodecenoic acid 2 183933.4964 323277.0254 401889.316 323195.1493 177692.4365 135784.8503 127083.0721 141749.4497 641404.0511 473673.0673 183791.3058 292028.5022 143050.9853 96052.65451 115651.1863 152935.074 202647.2136 252466.3122 171172.1264 157101.7074 131739.3885 151630.2736 142959.0216 189955.5612 3447.43127 5401.087902 179130.4241 190200.1446 199489.1178 231549.0624 9-Oxononanoic acid 3 2021670.911 1646405.921 3556286.165 774118.4243 64455.08433 49009.66225 68713.97588 79312.15387 1444115.648 822735.0994 705172.4142 672153.6517 65722.54167 23548.89071 35415.73165 49829.36781 585899.744 418461.4942 549970.4284 434088.5831 72166.25796 44593.34948 53096.33611 50524.68819 5683.911206 7492.417283 482682.3896 460546.583 500140.2346 442384.8266 9-Oxononanoic acid 4 663000.0476 675444.6609 781891.4331 559233.3148 451550.6014 316460.7334 469459.0067 575360.592 493028.9141 389052.1086 560458.6483 621935.016 402212.2651 365541.631 369603.0431 326616.7188 396625.2202 468079.8999 499217.4881 344604.0061 422562.5286 424882.1155 440774.5902 489187.1401 50147.10573 50536.70029 422382.1844 390827.4272 360339.2505 366910.9212 "9,17,19,21-Tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0~2,11~.0~3,8~.0~15,20~]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate" 3815.678888 4156.245473 5552.348548 336321.2719 14592.40894 5752.990624 4409.232722 4649.720976 4260.203261 4117.646663 3680.916709 4491.673562 4454.969046 5191.793671 4758.473361 4910.307024 4493.520397 4456.584518 4141.280473 3368.82369 7565.423119 155707.3037 12404.50664 4539.590515 2004.522895 2061.53219 23185.86328 18173.93767 21128.42888 17703.89147 "Abieta-8(14),9(11),12-triene-12,18-diol" 4625309.91 1957534.19 1091216.446 1534056.792 1916260.418 666424.9621 343432.2065 772741.2805 2299632.039 2158982.564 2263884.476 3891893.484 1011898.622 1016796.3 523666.5935 552822.7401 690586.8539 933987.661 541560.7848 678002.9608 1757353.545 1329542.002 756959.8818 973811.9149 20528.66183 22236.17626 1198541.11 1356967.563 1267629.409 1282615.479 Ac-Ala-OH 5033813.242 7158139.404 7704107.586 4517063.554 7421076.059 12371729.7 10153480.53 5832911.441 13065628.32 9163053.722 7891915.476 9038074.003 11253816.2 10293302.83 10229792.63 13705163.86 11688596.2 12129308.06 9600244.944 2344949.152 11553198.61 11934463.83 9248814.005 13862160.05 33058.97916 3667.368748 8000857.853 8335011.521 8457553.796 8459980.269 AC-ASN-OH 1099354.815 1333329.682 1905911.928 1936223.685 825589.3336 770060.3313 1514031.817 1358141.393 951915.0619 806063.3603 993560.2566 620441.4143 648847.5224 1143803.772 1169807.102 898268.606 908430.316 1361396.54 1435516.568 978093.7221 926213.5387 868846.9219 709026.0278 994668.1333 4605.601359 4637.72354 780886.5757 831463.2188 853014.7302 814979.5541 Aceglutamide 5647201.849 7455788.306 7732039.08 6677067.495 7407343.764 10801657.7 12105363.65 7665889.852 9321473.739 6721973.027 7698826.88 7119628.283 10205758.66 8606653.831 10613803.32 8504256.328 11588715.58 10329914.31 11202262.84 4374080.105 10048675.67 9009288.022 6261384.035 7773773.672 2645.557618 2685.627669 7053473.661 7217364.444 7257485.828 7308756.03 Aceglutamide 2 1264150.287 1739810.482 1752965.19 1527027.687 1663479.08 2464737.313 2733107.827 1770424.544 2125579.05 1577267.64 1748856.322 1486919.972 2380679.852 1886855.039 2182332.043 1766364.495 2399696.412 2159565.97 2218190.759 825407.2852 2064808.079 1664061.076 1275374.124 1513157.226 5510.999074 5385.176246 1644503.905 1625778.126 1584405.204 1412815.825 Aceglutamide 3 816178.4963 1395134.603 1509337.499 976362.0436 551184.6561 455403.0093 775574.216 555238.8279 1196131.523 1224120.445 817719.1366 537051.7412 419102.6089 475771.976 448508.5459 569010.2961 436349.3166 891345.1906 607240.8369 750834.8718 328087.2279 368732.5692 233934.1104 530896.7727 4376.891455 3783.393368 542620.4308 519034.935 498311.8833 433414.2615 Acetanilide 518227.2226 1058554.488 1088408.159 240475.7928 691816.57 153868.6694 658297.6476 266729.4498 463435.6783 295505.8754 279024.5835 140468.4496 319854.8828 162783.4662 217192.0796 220766.2227 161889.6083 141151.5097 123023.8896 8315.173368 130118.002 210560.3862 166824.1564 273076.6714 1068.462679 1080.042617 306381.129 327652.4018 331246.9208 317531.5688 Acetohydroxamic acid 93670344.64 112624628.3 116688863.1 132488952.7 95497310.56 90131524.21 95026572.9 93229623.97 128364080.3 134119455.1 112624507.3 85643915.16 77940095.19 80280927.12 79109284.26 83879707.85 74751935.03 83101750.04 79092180.57 38923090.66 78166773.2 62937884.91 61608528.05 94301631.45 35079.09198 34313.75083 72442840.49 78715264.54 77659281.41 72151126.24 Acetohydroxamic acid 2 5328959.921 6900928.429 5841719.337 5851341.387 5373019.755 8612240.689 5860172.162 6586023.053 8663868.314 8184199.12 6408891.086 6775555.608 7244821.045 5903056.6 7973282.169 8244668.134 7974481.917 16041005.06 7903415.436 3871414.8 9111395.473 6266470.72 9600711.694 12402493.63 504104.6961 549263.1364 7271218.638 8701672.147 6509433.931 7177137.396 ACETONE CYANOHYDRIN 1963369.895 1879084.43 1926437.333 1483165.192 945725.5304 1078035.596 951214.0867 915985.961 2073234.233 2038957.305 1525909.062 1575110.105 894380.5424 942668.1877 770618.3058 714192.3839 1001016.299 1707955.103 999136.2491 731048.5105 695503.7054 732231.6747 667273.3079 781435.6265 253697.0393 211892.6628 1136080.093 1074081.276 1057884.119 996558.7314 Aceturic acid 5040826.972 4580594.455 4598435.411 6507634.216 2139706.587 2747254.299 3953584.279 4637141.556 3688808.929 3873998.587 3468104.898 5630678.69 1854238.73 2732466.544 2387920.149 1689309.354 4616299.58 3970975.76 6544617.408 10663389.31 1692581.632 2091738.294 1332857.465 1739707.945 7813.666452 7229.177919 3437054.094 3173751.157 3156786.244 3017621.15 Aceturic acid 2 909692.6801 1085169.009 1071984.278 1021264.128 1110177.43 1586126.475 1407849.324 999467.9882 1285721.231 1505724.647 1229351.365 1803631.261 1325785.253 794287.2311 1229502.357 1757305.322 1661144.058 1564288.065 1771978.085 216858.0668 1190813.519 1368171.722 1234151.433 1502116.121 11802.7356 10748.08172 1191549.937 1185059.17 1053242.429 1166740.876 Aceturic acid 3 5888285.344 5205387.983 4284331.461 7161735.989 2770970.759 3337116.278 4735321.633 5165238.938 4670715.771 4866141.197 4724201.273 7559781.619 2809977.187 3424951.337 3219091.966 2243405.635 5203939.535 4761043.091 7607610.228 12591468.86 2508768.794 2965797.24 2021056.778 2555887.622 43712.08626 113072.6235 3649181.978 3863595.614 4234404.365 4223979.961 ACETYL ARGININE 240769.1035 226417.584 376929.4206 139129.5295 305392.0256 580518.2615 433927.4742 339781.8875 555631.5474 404115.5961 267472.3337 262685.2195 394173.4499 492970.6751 484833.9917 467764.3017 474893.9075 336335.2961 385146.5222 262528.2831 302260.1369 655722.0345 462454.2886 529017.5753 2284.173951 2266.365811 328632.4291 375868.8486 377759.0356 372042.4673 ACETYL ARGININE 2 200439.8991 419271.9843 308791.3724 50805.73135 318270.6172 602775.1008 464494.3539 149610.0313 474219.9559 443395.1789 65317.27777 304643.3264 444473.7548 51763.7259 282653.1804 537477.9114 481053.6724 381472.7787 419654.7867 161129.1035 355248.8025 667116.5712 387175.3384 508596.4921 2972.846205 2673.544923 358265.1084 416903.26 395745.0725 362134.3875 ACETYL PROLINE 2020925.586 2142003.643 2905983.276 2345995.979 1585314.305 475908.0952 2128241.141 1316464.765 1351113.419 1305971.349 1479568.536 1043824.895 476167.6584 1154453.27 1029553.317 575031.1918 888949.1642 916227.7556 1451188.467 1045538.57 751225.2496 1098502.312 645100.6029 778275.1107 2248.846475 2181.806964 1016602.07 1097654.874 1019778.444 951571.6911 Acetyl-L-carnitine 535032891.1 594725775 663799868.1 766106664 655892290.9 817442013 799928053.7 848037758.5 607988152.7 537919648.5 547513596 445097822.2 655301313.6 605136464.5 597467818.3 604011940.9 450278717.5 474947898.3 525478921.9 273262366.2 536137243.5 582792066.4 399817951.2 602694988.8 14129.78158 44193.31539 473010732.4 469388317.5 466519367 449717608.4 Acetyl-_-methylcholine 18464799.3 20340721.15 22714431.25 20817757.28 30662249.67 43041949.82 47197740.78 28055866.56 26036251.72 20419201.34 27104048.45 20949136.69 35556765.47 29163672.47 35214662.16 27200243.2 27644313.97 19058330.51 23538756.76 19941786.17 45310528.51 37450018.9 25793235.09 17677876.72 31941.74037 33890.84253 23882722.64 23386123.86 23513246.11 22330234.39 Acetylcadaverine 2043558.814 2806976.204 2549592.631 2365732.847 1234516.159 2670054.311 1929756.706 1828500.335 2583308.917 2391594.572 1761724.258 1843388.456 1020654.146 871966.2468 1170688.728 1333096.094 1655648.98 1436949.355 1303102.953 1236917.289 982100.7764 1442925.117 1294838.517 1367616.165 3639.520293 3273.099357 1542446.266 1389952.286 1456009.3 1429900.395 Acetylcarnitine 1386104.117 1855681.55 2755546.556 2009904.387 2479066.41 728573.5919 1234856.721 1145107.323 2735003.299 2731974.11 1830271.378 1785641.089 1259074.82 865818.7718 642279.4741 1252387.525 483113.0488 939371.5236 535635.3274 384163.1561 1894286.809 1537216.345 1716372.1 3843658.489 1085.486026 1068.468661 1351266.819 1395977.086 1476215.364 1450324.999 Acetylcarnitine 2 211882.5567 329690.6212 310194.4298 181051.6321 425739.0062 1099667.469 875485.5109 336715.8287 741000.5586 697965.636 368444.3915 941199.4312 745271.3714 987130.7459 694942.0251 748087.8544 563391.7843 737969.2914 683528.5506 113026.4719 1001883.965 1369061.203 1115925.983 2064433.499 18346.17544 18948.85902 536274.3372 658002.3635 743007.8039 647743.5329 Acetylcholine 5081070.06 6010217.75 7938810.875 8154761.308 3964589.856 4670947.116 7534795.626 6018658.148 4743843.338 4881448.815 3984714.685 2681031.856 4238019.486 3605595.45 4529519.809 4237382.317 3994949.777 4758433.016 4117749.247 3174204.942 3566426.136 3243957.395 2617609.941 3449604.963 6911.740342 38550.78437 3424068.077 3602155.77 3423460.376 3410392.105 Acetylcholine 2 6802808.164 7873841.757 9037968.479 10474972.47 5155936.776 6197244.575 8239755.425 7191836.422 6567865.608 4881448.815 6073009.359 4509190.397 5630390.773 3966034.615 5847472.85 4458089.972 4599102.417 4758433.016 4965723.213 4249130.428 4776773.687 4170136.15 3764756.065 4521808.746 10757.05363 13742.35819 5300448.436 5255463.002 5588481.577 5268382.523 acetyltaurine 3412946.948 3890028.047 3764351.601 3585958.507 4756137.353 4684857.235 4406141.939 5096974.389 3763914.551 3542862.281 4728862.361 4237341.982 5855887.937 4730348.858 4653396.925 5384847.835 4089131.143 5679816.75 4602910.256 3494166.333 5053075.35 4495878.86 3741107.234 4872651.939 36104.25596 4876.136568 4291665.906 4284278.784 3983652.299 3855844.506 acetyltaurine 2 13948576.67 15016693.72 15216541.26 14510237.3 18715420.44 18667421.62 18154671.18 20225902.85 15268819.2 15307462.82 20093129.63 18047424.32 25020437.62 19937624.42 20048118.87 23135426.55 18194543.67 24380320.16 21030122.28 15473521.95 23477767.73 19824735.65 16161760.03 22116801.05 2451.161992 2446.00565 15779094.65 17165443.7 17881826.41 18072731.38 ACHP 663219.1198 599330.3339 815278.8055 652717.0151 872942.8845 584711.5122 580034.6268 955531.3522 464290.2786 781705.2148 833819.9776 444442.5764 389750.6741 463707.2745 452062.7941 501437.5723 346385.0901 423194.2528 279205.6698 145421.4324 475773.848 397230.0645 331776.4741 522923.8687 2120.97604 2129.267384 472064.1013 485226.1506 493751.5145 516360.5982 Acrylic acid 7029861.591 8057592.588 10119513.77 8494989.62 6324256.827 4690268.312 7706959.682 5307529.918 6730346.201 6555465.262 6301944.247 5332933.252 4467999.075 4601602.15 4361146.877 4562252.209 4561442.061 5229180.724 5877751.53 2325652.437 4288784.638 5360031.797 4440984.547 6219248.319 223352.386 246000.9874 5043753.566 5596017.213 5447216.353 5366479.574 Acrylic acid 2 16088881.34 17636076.24 15972496.73 13714843.03 17527127.77 20406365.21 19284787.27 18986383.88 17968073.39 19470855.22 16574203.54 23000253.19 6363460.794 19888107.44 18472034.58 19049981.06 20572428.02 22288354.32 23230992.96 7271543.512 20223699.04 21693364.75 18255725.24 14977209.69 46201.86108 19831.71298 16937196.6 18520289.19 18488235.34 19240373.76 Acrylic acid 3 16088881.34 17636076.24 15972496.73 13714843.03 17527127.77 20406365.21 19284787.27 18986383.88 17968073.39 19470855.22 16574203.54 23000253.19 6363460.794 19888107.44 672220.2452 19049981.06 20572428.02 22288354.32 23230992.96 7934673.773 20223699.04 21693364.75 18255725.24 3970103.519 46201.86108 22802.98129 16937196.6 18520289.19 18488235.34 19240373.76 Acrylic acid 4 2702482.789 2197007.98 1496437.81 663870.4255 6388677.795 1621043.445 1566734.146 3860301.736 2505572.305 4760162.009 7774589.29 4454817.261 3625784.05 1653289.034 1492463.082 1316080.529 1221955.44 1112870.701 926937.1058 1572106.155 6668761.654 1889576.436 2908625.656 3124703.031 42765.41985 39133.16069 2115903.116 2471231.932 2488367.806 2581302.536 Adenine 2421092.101 2192708.762 2153972.216 2331865.841 2604966.913 2643011.878 2516437.278 2596710.957 2406415.713 2778049.807 2439282.047 2660414.086 2990122.119 2776359.04 2784829.375 2763481.893 3093468.191 3035769.657 2746976.059 3025915.223 2903876.807 2800192.092 2916350.049 2873573.194 4207.891304 4197.130199 2320998.494 2460905.037 2553422.609 2590819.426 Adenosine 3039065.197 1900374.171 248686.0113 715919.6812 53224.6436 4718770.982 215769.3269 3114947.9 2102930.956 97236.15975 155685.0137 251444.4827 22560.25234 884307.2511 138464.0938 640906.4584 11960341.62 9738537.115 631233.0708 231603.1141 47937.55621 53833.5824 20582.61231 22296.24404 4119.60935 3999.743357 1483812.666 1472120.3 1444986.75 1391641.327 Adenosine 5'-monophosphate 24906549.01 4674133.114 627251.9944 1969298.695 83271.07214 146770.185 238743.0361 52070.37552 12814959.61 635455.5998 1342896.291 805872.9175 222113.4616 104934.3125 252382.8477 71622.8232 15821188.84 64052423.43 360475.2066 1151877.816 48016.5802 53128.23364 79009.13379 56466.9351 1921917.363 1916792.041 5204221.802 4906687.306 4805717.424 4669505.96 Adipamide 173438.9721 233000.3705 248524.4415 209455.1153 243982.4706 340552.9191 380678.8551 241075.6181 286644.0653 213773.7102 237539.7804 226507.7609 315022.0777 266458.6568 327315.6754 253631.426 368385.0055 309185.1835 339871.2816 127474.5784 314569.8921 274374.2062 188933.4755 235176.7671 2608.297407 2601.103684 224201.4461 217945.2217 197870.072 230111.2749 adrenaline 229500.1789 516574.1094 547617.4064 135110.4508 486567.2059 480688.2109 495016.0577 508815.0797 43154.5311 340197.3319 364662.8787 167403.052 147610.37 153193.1627 352650.6777 346419.8095 193298.4538 238341.3719 155020.1168 195516.4807 207469.3387 842450.6162 351793.1819 443437.3024 7132.310321 7522.800092 124364.5895 118558.4776 343356.8281 307069.0132 afegostat 2728572.939 3168335.85 3340231.833 1968540.334 1878920.538 1842156.393 2025519.551 2087143.341 3182802.327 3059059.524 2710153.482 2632129.95 2011588.525 1953999.246 1998398.968 1979537.784 2906872.92 3054459.053 2880081.716 2360030.106 1729409.474 1610151.452 1729715.101 1757007.831 214467.8144 183558.5931 2146429.92 2189828.348 2231847.94 2047406.741 afegostat 2 326089.3622 283769.8245 264871.7052 123622.8642 162202.7176 164063.2895 163532.5089 128956.6071 188777.5758 217887.9505 223796.7455 235715.1021 263938.3861 303029.8631 281824.0051 366560.4127 330401.6815 361611.2269 460800.8336 530067.7648 418764.3045 268325.1053 1020796.068 331521.118 63683.53488 58611.2198 581739.7821 899241.7819 770209.2452 664302.2178 Afugan 459991.7353 601171.3566 612529.9503 802488.4817 458294.5338 622241.441 717723.3297 451443.7059 728283.7637 460868.7544 311770.232 188140.5058 477855.4738 422044.6304 488165.7133 476281.793 356500.8111 438141.8909 330830.2146 504079.8753 334366.0886 295796.9181 248962.2752 367692.0658 2366.287915 2359.761658 333281.9033 324061.1052 327982.3576 364857.9011 ALA-GLU 17688353.99 21332626.28 21264276.73 21040173.09 17961218.34 19121455.41 18048689.46 12908191.74 24757765.35 21560760.27 8801121.951 5995718.824 15246698.63 13988136.48 12548642.91 18101515.41 9773817.747 14146743.81 9414479.576 8469383.496 10102096.27 10614518.52 10367049.13 18691377.94 10650.14961 10784.76274 12893196.59 13132479.31 12930475.45 12245703.58 ALA-GLU 2 849326.9867 1135105.243 965708.8491 782982.8078 979211.1525 1485875.545 2387676.006 1229296.397 1000057.633 1073291.517 1455836.284 1561205.922 1546682.092 1283375.899 1602866.292 1167202.241 1663812.325 1777264.535 2089205.086 450130.5708 1936455.86 2097684.548 1527044.2 2070273.134 2568.062144 2495.99097 1104873.697 1181316.801 1205692.067 1245296.45 ala-ile 294884.5307 323487.951 506487.0045 164149.3181 182448.4356 769538.3936 433199.7125 235269.4009 677085.7386 344990.6401 105023.2961 59726.25464 364165.8341 614028.5576 612627.628 960532.1394 403611.5221 687039.4973 546692.2599 71845.60238 88802.19723 233105.5549 162671.7159 365062.1239 5743.117549 6014.619069 322971.3996 277640.7499 297960.4986 290755.8379 ALA-PRO 2016716.465 2450992.42 3017325.314 1800652.053 3407478.147 1978643.038 2143254.017 3009604.954 2130658.876 2369920.786 2687529.828 698147.5012 915671.9546 1539583.343 1063559.271 1206113.73 767289.6305 717593.2243 783666.0285 636709.5094 1189223.446 1218386.318 1060065.633 1368664.683 2433.602653 2553.287934 1419575.186 1411486.813 1257570.475 1412817.856 Albuterol Methyl Ether 619241.5504 568152.8839 541653.5638 1236179.973 1790292.769 2044310.741 2120270.242 2085214.249 392185.8877 501146.8465 488051.7986 492969.8095 1059182.038 1405446.638 1782261.368 1429289.666 290955.3514 379906.9745 362151.4654 108252.6043 940506.3055 1408956.392 1406732.99 1605567.672 326135.8134 343483.7119 1002508.778 985732.0964 994562.4042 936202.852 Allantoin 24865864.72 29902479.11 23876909.16 20056096.44 22749248.71 20386884.57 30225060.07 23499045.67 25480086.21 24830769.92 25366916.26 16839668.39 19166818.68 22692508.2 19840900.5 18509373.44 17857498.07 18228647.22 20926133.35 13760582.11 18467273.04 19785367.28 15887121.34 17250570.36 3616.468894 3511.242501 19125471.06 18814677.23 18387545 17782632.68 Allysine 34991881.87 65971985.98 56714593.51 26880710.22 64122421.84 124050490.3 119546253.5 59921573.88 82627738.9 66911758.8 54822838.28 85279864 112827629.3 109141169.2 103925376.7 101891480.6 69100577.74 91959465.81 82113123.77 25084786.99 133306486.2 159375842.9 106935845.2 135667405.9 10703.53341 21344.02863 74174622.87 74857135.72 75090645.48 68315914.66 Allysine 2 1803438.102 2126592.443 1874048.452 1450682.462 1580091.472 1502458.521 1893328.17 1978489.581 1724690.95 1815789.962 1551919.799 1388712.957 2160711.784 2163744.558 2132145.512 1930658.179 1652621.64 2030549.674 1273759.289 1463502.268 1632156.01 1433919.04 1379210.388 1927996.286 17316.04584 17815.84874 1427813.25 1435722.216 1792741.437 1702485.087 Alosetron 21838.00604 47486.67201 46288.25135 49958.9139 137678.9851 173953.4942 188392.5481 168599.8379 23546.42891 26954.8268 42197.3268 40908.46331 154398.9714 136264.2814 167091.3503 177049.9824 40364.36608 42516.74623 32200.8334 18944.9786 136810.7988 158497.2194 106527.3268 129196.3117 1739.975148 1758.362127 79087.57789 77694.17394 87626.5991 90487.94236 aloxistatin 2135750.278 1013535.364 552532.3019 622042.6676 757215.7482 472734.58 329109.9408 377360.5812 1474057.257 824906.779 671798.8107 1404498.966 484493.3708 713437.2007 288549.9372 320991.9312 367507.9173 534611.9098 233815.2131 314702.3951 991773.9771 550560.292 223542.2092 411808.707 6687.63988 7583.677156 628460.0984 734390.1478 628932.0567 626209.0739 alpha-Cyano-4-hydroxycinnamic acid 182531.146 367791.2906 273097.4325 121203.8666 162016.8557 75802.14141 135942.6181 85346.28096 159663.2906 96676.84025 178125.7767 69753.41995 101704.932 99288.96385 92255.90445 79401.51892 90888.32443 104583.7336 64200.02802 3883.346578 69076.99207 80709.2813 81189.59376 56416.64359 2469.208109 2516.136418 102728.6163 97169.15416 105795.7724 100605.0412 alpha-Cyano-4-hydroxycinnamic acid 2 60452.39551 181806.6009 215593.5997 83235.59048 65401.51073 24985.1678 29692.58694 26864.89162 67423.25075 135013.5132 141632.4543 194327.9773 39084.16103 19596.15584 16388.06645 32665.29787 116249.2154 99901.30791 80355.0054 22690.45276 33094.05089 90434.73602 26891.27343 44331.09383 1976.570582 1666.041009 106622.8563 83532.45072 84379.04585 93750.69893 AM9627000 62436.50209 99630.11077 114356.8186 136093.0503 203531.0862 183919.12 252322.4723 276553.8882 124823.3528 109871.9484 58696.98271 39802.53739 103476.0394 230900.7969 162871.5487 189397.3985 50203.37324 63886.25104 107842.9602 46101.91349 140953.3747 304188.611 135419.7912 367487.7437 1096.98613 1086.025184 149754.0333 152754.7044 141048.8158 145115.8621 amino-beta-benzoylpropionic acid 5283998.472 5986950.604 4771604.156 2332283.536 3102938.261 2954670.891 3527452.587 3874041.515 3454275.181 3691643.729 5333590.099 2798094.108 3787635.42 3571436.919 3422011.717 4457243.919 4493327.601 2713428.939 4490423.022 2270605.369 3669382.651 2871407.754 1790109.013 3846639.595 4157.669326 3711.319789 3237075.77 3306778.769 3264266.475 3262157.402 Aminohippuric acid 443621.4757 672009.754 622036.0726 123773.8329 161495.9592 77224.14946 209989.348 67865.34812 262554.6165 260207.6573 186242.8025 100676.9069 143355.2529 83523.51265 124579.8218 104314.2072 129231.1102 135187.8018 180293.4164 26463.02728 78296.78846 66588.88531 60732.15739 90967.01068 3488.323223 3065.560434 126061.0571 117842.3598 149644.0668 116651.8308 AMPA 17688353.99 21332626.28 21264276.73 21040173.09 17961218.34 19121455.41 18048689.46 12908191.74 24757765.35 21560760.27 8801121.951 5995718.824 15246698.63 13988136.48 12548642.91 18101515.41 9773817.747 14146743.81 9414479.576 8469383.496 10102096.27 10614518.52 10367049.13 18691377.94 10369.23259 10794.36224 12893196.59 13132479.31 12930475.45 12245703.58 anacardic acid 236200.7267 248828.3444 244618.1286 512880.2736 414308.7597 419866.0418 385080.897 471366.4967 252912.6825 245542.8206 295664.4597 257973.9499 384293.003 366114.3678 411722.7031 360818.3179 320285.5141 267836.2406 290412.3167 147294.504 350141.4146 334637.7316 316553.4795 291880.8771 29133.90693 17332.61366 257885.1744 294368.9306 297233.3911 300512.6751 Anapheline 41382.84687 32959.62739 10713.3851 54355.15067 7380.560772 18390.63687 10609.23056 300211.7781 44405.01278 32561.57541 7646.225172 33963.69327 32605.0354 7481.317885 28813.35782 55625.45158 31967.78643 34694.69278 38566.11385 16284.41265 65212.91656 29370.88656 43561.58938 13996.10919 13905.32634 14394.2572 14846.44559 25295.84562 36713.47177 21846.29902 ANDROSTENEDIOL 3-TETRAHYDROPYRANYL ETHER 467332.272 253387.4136 736317.9253 29331903.8 6711282.777 12059827.63 3972406.613 7153369.575 642404.9056 788094.599 1475047.985 931801.9944 3841272.914 3023781.478 5962404.639 7682260.038 892071.1001 739855.6917 1874129.989 15529.53654 10222053.8 4641413.69 5515567.2 5973612.999 2969.937407 5194.78502 4777959.357 4812540.307 4729139.294 4591441.297 Anserine 17119222.93 16737400.67 17184355.32 28364744.27 10590081.23 5988200.673 7249036.879 9566308.489 25620058.29 24507991.68 40931507.12 15488163.9 5399552.582 5420163.183 7928387.184 4485270.577 12910921 13072812.33 18427329.67 11546081.01 5571464.917 8636013.958 3966964.233 5679877.737 7430.569737 7225.661339 11685737.41 11356010.52 11187521.6 9410979.493 apronalide 88566.03416 74952.24892 166219.8772 89144.26305 61597.2069 69227.73054 45806.74453 55912.59616 165054.4942 147514.0836 57487.80801 56620.69481 32128.3231 40949.56725 42637.72227 105595.3961 41996.42125 67374.65734 33553.17508 48906.98279 32784.14427 51937.25189 43637.11481 100844.2476 1998.503888 1810.037172 50106.7986 54016.53171 51970.20395 46890.91477 apronalide 2 4694884.248 6532013.401 381287.3849 246245.3347 182980.6857 362723.9885 179798.1537 412704.0457 298621.8763 211807.1349 178201.6852 180266.8497 368256.3299 199818.8619 165981.1204 405913.1963 433426.6605 151136.2232 443137.3811 326503.4139 6434786.947 108803.6432 497861.1011 4996378.233 120202.179 129282.8717 475898.3603 470959.3703 124920.5279 129555.9645 Arabic acid 3337518.493 5412586.862 4140439.02 2660592.366 3298033.305 3623178.566 3438760.333 2750763.159 4370203.456 4239099.094 5630860.255 2706041.728 3971831.062 2047800.675 1995640.975 2662019.597 2737313.6 2037569.966 1950407.228 1414488.863 3177172.367 2158782.035 2002246.999 4161821.018 11674.36747 9920.255073 2449388.148 2435898.196 1732696.669 2531280.89 Arabinosylhypoxanthine 898621.2459 6276335.102 25084.64397 8752590.519 48982.25256 30042135.09 4751869.356 21563649.45 958145.259 644044.7778 773877.4377 23237.71076 21321.40498 6556657.241 2874019.6 7364311.92 3893774.419 3420727.429 21432.57288 16817.42261 19615.99149 18340.63997 9470.529793 14033.63181 4884.659093 5226.1902 4049137.637 4265987.079 4472879.284 4572538.701 Ardisianone 344448.6767 86241.32281 641554.2419 5889368.235 272959.3833 312805.2911 135800.1211 78774.94852 64338.89729 60817.64384 56745.66746 86250.94365 153924.414 68538.8765 220934.0434 156455.6489 157769.0285 50704.94395 170951.6235 31522.06846 229161.9108 309109.8743 156315.6715 88206.76048 3750.966498 3284.622639 521049.3532 513901.2262 474380.0109 459461.2826 Ardisianone 2 19271.57009 51667.16838 73102.4843 714097.5625 283636.0448 273030.4677 151110.6579 100155.4878 59454.20943 38146.0241 67169.79578 59756.04209 116372.7321 75950.37532 211901.5902 145110.5105 62966.19849 86098.7228 70641.3388 76333.09857 318565.2472 129292.2531 192872.4591 99979.41692 4864.153265 5299.714899 138952.4908 114378.503 132334.2935 127152.239 Arg-Gly 851589.2395 1469116.169 946324.8167 1106254.384 1274711.772 64343.8042 50847.46439 57569.59033 1596147.348 1898203.459 2694617.807 3549618.2 683358.0755 61392.2471 44030.28339 52803.64527 102801.4739 70641.89461 94127.67054 1779345.65 1929161.057 1726792.942 780692.1798 3013262.282 2340.857624 2322.595219 834121.986 918802.5335 896581.8271 970097.714 Artemotil 888609.1373 1353034.484 1101156.7 1936604.679 4345014.763 4771557.59 4207839.137 3806234.032 1400155.516 1499160.493 1266351.23 937801.1991 3254873.413 3598502.836 4819362.258 4292474.539 802320.2068 980103.5484 799597.6436 357933.2592 3667815.904 3882494.83 3839275.77 5361882.097 6043.490652 8120.224581 2254437.049 2307476.246 2430887.196 2330922.862 Articaine 18503.50036 22416.61228 33143.06646 54452.23864 25472.04943 80810.02799 52942.93405 115102.3566 56221.83636 39016.64088 88002.93008 21299.91351 33829.08003 49492.79523 21969.69265 44544.48449 16439.55193 49872.43632 44399.78826 123381.9038 59054.71045 116584.8339 44442.60974 134231.1156 670.2133212 638.5649856 68977.92429 102645.3857 71717.35056 55569.72145 ascopyrone M 22661695.5 23471992.18 19799870.42 14859716.49 26584725.25 31272913.16 27819156.48 27519148.73 21489414.78 24119682.72 21824212.77 36389365.15 24325701.65 30632563.41 28259741.82 27985121.11 30167721.92 35114670.47 36654812.85 17898819.51 27645968.9 30761851.58 24649877.79 25044130.06 29408.91868 29212.53793 27340179 28408644.85 28513735.66 28036675.73 ascopyrone M 2 4585326.34 8538193.317 9436991.37 6468593.701 8251435.743 9336501.071 8299257.119 8484171.168 9366067.142 9267265.871 8836589.841 10007448.6 7774216.622 9169592.146 8152450.255 8460037.411 8307965.868 9890232.485 10220164.14 5450995.906 8404265.799 9008744.178 9175131.97 9334717.26 316099.5677 275245.8696 10677723.09 9947908.798 11235408 10197839.1 ascopyrone M 3 8032461.788 8903975.822 8076327.145 6732371.132 9388776.931 10459580.89 9910773.07 9374834.105 8632067.214 9789446.307 8972163.491 11381029.73 3033504.756 10435717.91 9412250.822 9706183.313 10065151.05 11124164.71 11931546.74 6838135.255 9548777.236 10500768.86 9005639.407 9200434.659 67327.75964 37883.73374 8664789.713 9206803.004 9326159.014 10179547.25 ascopyrone M 4 266850.7927 335794.0282 339026.0506 293958.0198 460860.3154 1218057.303 834618.4214 466599.6457 912488.9316 506846.5533 493616.7346 819438.904 1057589.801 979214.6873 1220923.859 916087.9722 1027022.213 898570.951 964608.5295 507859.4725 1104182.835 1273080.146 873877.1425 1017739.814 19346.93709 15267.03339 523352.7371 630347.5462 823549.3155 819955.4339 ascopyrone P 9577542.574 8986637.802 10940807.96 6077647.29 9620459.83 13902113.8 10049793.64 11670688.17 9237489.213 9817420.857 9767840.791 18356782.6 11912292.48 16064316.51 14552219.35 14937258.65 15340234.85 18654469.41 20408235.85 9508100.808 15296027.32 16750670.37 17406026.25 15360178.31 27311.94004 26895.19273 17213505.42 16897340.34 19937206.61 22281652.96 Ascosalitoxin 263847.873 262670.018 454550.5503 198865.6122 261815.1243 163456.769 148984.4663 269329.4444 365820.6812 282619.2782 415748.3731 217496.5698 175339.7132 191817.3797 152981.0217 132112.5139 180602.4706 296757.1342 163245.5949 141883.3719 215410.5537 151192.5015 120613.3795 142985.1732 47335.61576 31952.17515 163891.6101 240657.2565 204604.3346 187920.5168 Ascosalitoxin 2 220414.8445 170448.7108 423259.9573 116500.9262 261815.1243 40538.95112 20834.48153 269329.4444 400025.2505 164433.5694 415748.3731 135997.1436 38917.24235 28632.73043 33891.92403 132112.5139 72184.66628 296757.1342 68014.49993 128536.4969 215410.5537 38411.40854 120613.3795 45997.79504 47335.61576 31952.17515 86729.38576 108355.538 74214.10061 63476.88911 asp-gln 2387931.752 3615815.568 4717249.469 6309287.393 3304867.22 3835096.233 3023992.689 2844366.548 4667767.044 4858113.435 2898203.238 2004107.549 2354829.224 2815318.066 2639337.216 3008778.224 1902810.694 3401314.424 2127673.998 1361370.879 2466864.769 2341338.763 2160792.801 3385456.256 4696.460229 4309.780956 2498562.415 2508862.256 2610437.186 2444961.663 Asparagine 147037773.5 181653437.8 212542082.5 228227037.6 167912927.9 233765993 158580400.9 175259290.5 215016887.6 227927232.8 157446807.9 107621920.6 125502608.2 171819794.2 121621340.7 178085553.9 108347651.3 141429314.9 105079059.4 64139935.84 133640954.9 137220401.2 123046532.1 179299886.9 25184.78977 16485.67974 137713028.9 130923517.3 130780262.3 131856746 aspergillic acid 256126.4283 218688.2584 286856.7821 229400.5473 144096.2201 164591.7846 168998.1002 141502.1558 231020.7945 181471.2785 138584.287 142021.0946 144525.9904 101652.5673 146636.0228 130594.9155 110848.1054 155879.6511 167862.5197 44436.4604 91612.458 126106.7895 112382.4979 137165.0407 7919.952707 8353.269767 80215.78524 144466.3795 114914.6866 97028.84614 AT0700000 24602437.76 30405104.69 43097035.95 44572009.11 26638460.83 31579900.89 33003349.58 33736156.51 40045665.74 32679760.7 25868718.77 27474508.48 21928398.89 29285316.34 34253937.29 28769431.72 20245356.07 30686443.1 33566245.05 15352546.44 23395228.72 29423800.94 25716702.49 35539819.38 5608.42273 4630.156327 26165816.16 25652526.9 25510597.84 24909059.1 AT0700000 2 283016.8062 657256.0975 1171663.321 1067555.888 518653.7937 700861.4644 628448.9888 690126.8861 1151317.818 745230.6944 669025.9286 896158.2648 481984.6192 528019.5099 724696.3026 556248.1188 409643.7054 684608.0678 603606.6427 413247.7715 389570.6906 421177.8123 324749.0133 546483.295 2720.642457 2350.532302 426055.6923 554870.9477 377848.9734 324032.8586 b-Angelica lactone 366245.8265 567650.5795 539821.6005 284772.2668 620858.9481 1177654.327 832098.3956 450480.8371 1014600.531 491882.2611 473860.3471 689513.4899 1108843.786 1054206.904 1007968.285 969651.867 778202.541 813179.9439 654348.7022 305379.6839 943738.8032 916404.6351 677022.7108 670749.1628 8231.407988 6736.798571 745484.0556 667711.5259 640351.8454 617418.1159 bacillosporin C 110921.4044 138103.6622 147265.7895 51602.94058 166197.6612 162565.0996 149129.5887 237021.8939 149909.301 115583.785 182831.85 69312.12856 115642.4477 155500.8611 112988.1528 102267.3631 64670.70372 73438.70954 52610.39859 120391.4994 127410.3994 141051.222 120473.9196 81483.3562 1801.283239 1787.239867 83484.93021 83737.50362 139945.8636 128961.5119 balenine 2089361.65 1958183.488 1945781.184 3181345.263 1189429.176 669047.1401 684843.0072 1045914.054 2621881.691 2679483.355 4657532.188 1548921.071 601037.524 582602.8427 953363.3728 511092.5095 1303831.899 1401713.714 2115668.205 1624096.74 670219.1357 1029952.252 430739.7578 538304.5534 3051.902963 3052.199599 1196934.707 1239034.671 1267374.628 1341499.553 Baohuoside I 50437.07069 130296.301 57575.30338 6995.931953 64251.26127 33196.92688 103118.753 49057.27521 48989.79431 40843.70323 40345.58078 29889.15531 26291.15036 51869.51349 25972.29763 29851.08923 15158.30369 21244.13099 47984.53977 3845.893106 14228.59344 22998.98387 14308.59926 51632.11814 1960.603393 1661.767788 28643.86612 31342.79691 29978.15208 33859.66324 Bayer E 39 Soluble 334064.9562 537101.7826 224021.1039 248319.7168 602933.6336 1262183.374 437417.3298 928883.6231 856869.1876 526349.0303 764262.2894 857931.3999 138324.3702 1491503.056 851444.812 1076713.163 525898.9845 948422.1208 148156.4979 19925.62367 940155.6649 1414201.701 265873.7717 239456.7641 1774.295572 2145.76085 962860.6825 869069.0106 866667.0903 905906.8491 Bayer E 39 Soluble 2 7027221.437 6087061.714 2722886.784 4876474.223 7022249.555 14548572.28 3926089.018 10739151.67 10834872.7 5086862.97 7920016.92 12116571.01 2457296.918 18831630.37 11650623.86 13830637.87 11173575.76 12680180.26 2434081.403 576488.9271 8371345.335 13759521.18 2343046.639 1461704.971 19312.38786 19288.09681 8741232.877 8423047.476 7728662.347 7174352.11 Bellendine 58894.02346 63021.58451 105238.1705 107851.1605 120744.788 125571.2162 161400.1414 82486.47024 70665.77695 64472.48609 63292.64022 71457.37455 117172.2628 101301.4239 125962.8499 111471.3324 79660.47769 62599.67722 71469.99123 67690.04317 108865.0563 134357.4235 94577.16763 91097.35502 6543.931102 6216.631348 77984.02279 86234.25644 116540.4196 88014.61567 Bellidifolin 201488.8545 304860.2677 264319.8947 110468.6172 176872.3205 121836.3003 126430.9631 88897.25152 300409.5509 250422.4084 428428.2827 246659.5508 153850.8177 118991.0259 168360.1928 138684.1858 238852.8251 228486.627 216809.8302 54620.25376 131238.92 137684.8209 134686.7625 111600.2506 1113.461306 1117.669519 137661.5577 148813.6365 161566.6777 157847.2153 Benzoguanamine 1285822.844 1828454.045 1770568.551 1212257.962 1818239.528 2756571.084 2362402.573 1555674.586 2945050.606 1931130.377 1638151.427 2036174.731 2598275.887 1992283.926 1920567.341 2530560.339 2202232.054 2385084.746 1836114.492 638394.6947 2645135.796 2491043.561 1940013.938 2719647.636 8038.899405 8647.173568 1749207.539 1662008.946 1588445.868 2014310.414 Benzothiazole 613907.3262 2828357.05 2247865.002 1999382.491 687895.4045 2449960.588 2925398.59 2321446.964 2852793.466 2867133.972 2898863.608 2901448.443 2232112.285 2957098.266 2323150.568 2286280.516 2154815.055 2974078.354 3019331.44 2330685.338 2412758.841 617390.255 3039209.263 3101487.393 433746.1185 182868.0913 3108942.547 2217246.669 2910215.486 2431475.756 Benzylformamide 506973.483 704802.1406 821719.5933 1325722.296 574776.7426 658276.4375 498881.579 555055.3155 796783.0372 945080.3803 585276.3743 406571.8226 406393.3256 611917.8139 548038.6467 635836.6675 339156.4933 520875.395 393222.6334 366989.7684 463298.8415 489495.4566 701728.6163 928000.394 2962.886453 2321.393302 590524.8456 609466.3228 601884.3685 600926.8471 beta-D-Ethyl glucuronide 71679.44633 1194023.284 1146007.42 1920168.346 1147857.801 1388777.577 1504094.506 1293801.75 622339.7274 1494235.378 1806938.862 364197.7176 249315.3836 611894.7517 859223.2326 837225.8295 399458.9089 815546.8146 1432991.636 697823.7924 609216.4932 1065161.895 845771.6364 921796.6829 4315.221323 4493.623389 719347.4754 782405.1114 819991.1228 822277.8306 "beta-D-galactosyl-(1<->1')-N-icosanoyl-(4E,14Z)-sphingadienine" 234399.0421 161488.3915 173449.2601 143983.7035 258028.8008 279120.6536 251405.3975 275312.956 230274.2444 233597.6836 282995.0747 288794.1739 333418.6016 330239.0183 347870.0306 330041.0125 354869.9814 332324.6595 340403.5619 370028.8514 350895.9792 335919.2939 341812.2053 281128.2346 3412.214969 3386.195846 288917.9381 293945.1176 325267.0469 334396.7425 beta-D-Mannopyranose 15617737.85 13482415.58 17064696.4 10901709.44 15111761.67 12253672.61 19471665.46 18658312.9 18752112.57 16256079.01 19960868.63 13075424.04 23681161.97 13092254.08 16766640.34 15387304.33 20004373.07 15973839.92 16019003.4 11182203.21 16369435.05 15289580.3 14739746.61 14771854.44 111549.4429 201810.6332 12037512.31 14352465.95 14970234.34 15548232.84 Betaine 47493026.82 45603172.63 71075754.71 119210048.1 73958641.09 74838464.68 90408136.48 47930897.88 70180296.66 55439330.3 48026172.05 37143042.97 60432194.55 52058145.18 40544126.94 44284785.12 33926037.86 40932609.02 30950322.84 28288582.54 40695126.09 42614874.31 38759576.98 65941653.2 1314890.173 1295004.121 47017352.7 48688153.06 44121362.59 44689339.06 Betaine 2 6134532.001 3174851.786 13495381.81 7501712.895 9218663.708 7454736.547 6541107.404 3437981.664 5023856.98 11569949.26 4163341.959 3573526.277 12369018.09 4240804.576 3933967.501 4025875.145 3579403.952 8677775.398 3118250.637 2812679.308 4152410.388 4097484.244 4034843.579 4470988.84 478288.7928 473897.362 4465525.533 4353976.267 3969152.472 4071653.588 Betaine 3 2576380.336 3841394.247 4264889.38 3575482.563 2571301.293 2487358.269 7070014.346 2701927.558 3816443.377 3938836.658 3540921.485 2163125.068 3115364.765 2490122.932 2003781.553 3054644.149 2335410.878 2574577.164 2163928.592 4565241.686 2264553.957 3182865.487 2107294.238 2234657.814 270902.3535 298125.4289 2631779.811 2082626.393 2813574.433 2855220.154 Biphenyl 20325089.18 22856797.73 20019077.46 13483292.75 33590368.14 14647787.06 65705069.9 34290720.34 35963879.38 37961252.31 31886450.33 46571359.55 47557795.56 46935497.94 29964557.29 11328520.07 9822612.522 11217901.21 25595281.95 11312816.05 54164019.88 62950918.49 45817051.39 64617145.52 42968.30759 43050.16656 32533433.97 32713731.5 32082965.25 30894000.32 Bis(2-ethylhexyl) phthalate 39818.33614 20081.55901 36368.29135 1462020.366 342038.2852 1008751.473 215659.4527 386280.9565 46083.12144 16980.42569 70719.52337 51868.71651 148822.5612 125625.8732 368226.2842 390204.5193 65377.821 49031.91422 117718.405 10548.41632 577861.1003 215779.8291 345436.719 323099.3213 1674.866176 1602.102707 229688.2607 228937.8538 300558.2448 312288.775 Boc-NH-PEG3 640820.328 502410.5711 2028203.254 26479168.74 2999253.698 2379778.567 819832.4893 773291.0638 624396.752 315235.4393 494701.0907 386892.4243 914023.6794 506476.8931 2098299.818 1669152.627 260594.1677 323356.7263 456225.1741 21086.21845 5022841.531 2537134.839 2056968.552 1450722.505 1568.385418 1635.596035 2137638.606 2347845.003 2510396.574 2445002.253 Boc-NH-PEG3 2 445481.4645 704795.1586 747584.6158 447820.449 746238.3211 1380262.594 1189323.979 458154.0066 1690326.824 1251469.553 446338.7701 1186087.147 1727743.09 1414895.848 1178232.443 1822483.424 1208911.653 1469289.765 924430.071 365305.1716 1324826.264 1490993.233 1382269.591 1689202.247 3817.262995 3874.234796 941656.8821 847009.2744 968446.4715 1010247.713 Bolandiol dipropionate 159601.6581 122605.1202 289958.9727 4069126.295 1591619.255 1456569.993 611407.8455 623041.3401 184407.0629 157940.3395 247657.6065 160420.7025 332318.1319 238978.4693 720392.196 536416.0247 423172.7316 178584.4862 187779.8342 1646477.146 1543050.452 435273.8316 734468.4376 294415.6216 2188.503188 2060.714207 533272.9377 492043.1984 484130.3654 475680.717 Brassicanal A 86970.5908 117493.6405 152074.6136 126435.2106 69562.97649 49346.81169 52199.53443 37281.6506 86013.21163 62391.73256 79658.73356 82551.94904 32305.7504 26436.57108 48819.88479 43685.20033 31084.45507 84483.47692 88056.62993 2606.326442 34877.58504 18746.20192 37525.71119 43585.50889 1529.464903 1358.807919 67853.95394 64361.36638 61054.13015 60995.22059 Brassylic acid 1767528.218 1631490.763 158477.5057 1217170.315 2521017.33 1253745.129 1351530.829 1771812.631 1496496.852 2036518.843 3009781.606 1467863.572 1362574.846 1106289.22 1149852.146 1217556.807 1002562.378 1091219.77 931469.691 596436.0563 1512826.234 1043996.293 1018154.032 1302439.065 34277.91759 35357.2977 1207019.543 1291997.415 1275199.656 1324611.339 Bucillamine 10656582.54 15260412.14 14819618.57 2270746.088 241617.615 191674.0511 172880.8204 124073.0221 13622599.63 12082869.74 2449584.548 6168648.106 118690.1638 225087.1946 215786.2581 116962.6451 934494.9325 5167521.232 1199198.863 2711144.417 95166.51252 207124.1005 236037.6004 274616.17 1024.689889 1035.79542 3378980.212 3328728.484 3399910.21 3410733.049 Bucillamine 2 3585396.988 4713414.428 4812293.105 794081.6021 73996.18467 77961.29299 57816.49921 38594.70203 4746616.819 4325408.666 757523.6659 2174503.255 37485.29634 71161.85478 66079.61819 34042.21633 336031.9224 1846963.325 388771.7222 1007580.582 34622.21303 61986.50031 83954.60982 65799.00959 3611.091568 3173.450029 1144218.629 1086483.639 1089225.536 1061661.688 Butenylcarnitine 573058.3983 624033.7565 1221172.592 565518.6697 1289913.151 1839392.269 1304482.095 1880781.034 951646.8495 450437.2623 462829.4122 379974.0328 1767653.931 1009447.541 1102326.358 1005446.755 371014.932 375053.4765 331827.3174 266458.5867 1437741.409 1305800.905 819468.2507 695743.7361 14858.64583 61148.73458 776845.2849 741645.5833 758573.9083 729864.4003 Butopyronoxyl 674647.7807 818473.0147 1100094.741 817872.6043 418871.0957 397250.4891 443989.0006 431509.0871 860160.9737 656081.4561 472744.9944 819351.0881 292353.1458 269774.0957 264369.8708 248373.3275 344668.4038 465061.0956 547146.5389 415889.9567 288806.415 288748.0683 218628.9542 263714.498 4859.568686 5666.485111 415307.4187 433054.1047 450021.6361 439016.925 butyl acrylate 3134353.196 3725346.603 5638862.305 3091883.104 1981607.897 1996400.161 2112113.445 1537392.691 4522832.851 3022547.173 2511101.202 2762227.116 1569242.451 1322039.143 1275853.624 1889619.771 2604356.286 2077000.186 2500768.21 1509988.174 1802896.788 1613754.729 1395586.056 2269773.669 152319.901 155911.6799 2008332.238 2082592.542 2248363.011 2180613.847 Butylphthalide 3624670.738 2961366.801 2135705.581 319069.9644 7047058.66 1378448.954 1621201 3183721.542 3011085.348 5229365.08 10003789.05 4001143.029 2909571.448 1305179.524 1135554.241 937659.2057 927976.3668 988620.4844 628126.7507 876855.7929 3802606.686 1255226.555 1761140.556 1974102.883 2986.029816 3082.030869 2187877.957 2270691.65 2368003.817 2358597.44 Butyryl-L-homoserine lactone 652807.0794 743786.8297 593740.8462 616768.4967 181780.3079 123578.7691 206227.0562 172516.6676 651881.7458 292365.4249 339417.7938 364884.7638 100794.4453 150511.4894 118191.4439 57718.30272 227000.8237 296308.2112 348326.9702 258107.1566 68672.32723 100844.9924 74783.61139 81746.50373 1168.536842 1131.188525 254980.513 271140.3506 272623.5843 262675.1764 C-7280948 470250.6375 743171.3181 675318.6955 548083.0248 665333.6665 1218678.585 1121057.137 614515.7583 798539.0784 992323.259 645480.8778 833024.6388 831008.3767 997915.4008 746130.6924 955065.4517 537060.6136 989099.449 764203.9957 115929.4479 999123.2411 1265888.553 989455.1839 1629719.685 12577.72874 6112.877903 864165.0756 765337.0492 674768.3545 612667.5228 C10-HSL 502975.1272 234031.9511 201912.9175 945082.6766 411209.7343 374378.4564 327443.4285 332118.7993 110820.6165 207992.92 260330.7058 296188.2273 259514.8909 334379.1573 389748.3913 279288.5856 213855.6523 209610.0195 270415.3344 77934.09295 207613.4096 335883.7045 343553.6522 336833.802 1696.331365 1714.257144 300692.8989 300825.4285 320344.8709 313314.8749 C10-HSL 2 698162.8845 383197.7707 344653.2494 1552604.461 709253.6469 601959.8303 507561.1541 586923.9216 187266.3466 386021.796 332513.69 451466.0719 381191.2383 530588.8799 531913.7571 372898.7885 288278.4024 261314.5272 357767.2473 99913.5167 319450.7053 459990.895 447847.7656 501222.9536 14867.74615 3645.991772 434755.962 468396.4136 423873.3713 387589.1034 C12-Carnitine 1146238.952 1389555.448 1020876.093 2076052.425 1167801.368 1282752.248 1223729.991 1710003.768 685298.3464 419037.8415 908931.2586 1041118.557 1005253.309 816282.1212 1205482.995 692116.5001 961406.1288 624493.1217 947238.4456 894122.233 965339.0749 829685.3136 518494.698 512062.575 9371.432565 10163.19725 980200.1236 1112853.528 917023.5145 951590.6344 C12-HSL 700960.6453 724523.6858 675276.0936 965263.0318 528907.4164 566927.032 868304.2812 823232.495 235265.2464 212873.9764 410096.4936 387032.6996 532153.5404 373783.9871 455124.0701 318785.8268 369998.1284 301538.8098 439140.6572 310409.4325 358624.0401 290093.1181 174234.9374 221792.1529 9347.191379 9858.595631 484679.8019 453598.3458 427910.6004 451364.8157 C12-HSL 2 84342.57293 27243.16505 20703.09049 145253.3412 52937.20172 45345.5845 34651.49855 47837.18625 12562.22404 22689.10346 45496.57702 53218.01699 42568.5321 46230.93067 49879.94681 32568.7791 47794.35378 29423.91356 52113.24219 10814.30509 33272.94944 41362.60486 35449.19162 31237.4271 1858.759581 1832.424067 43616.46253 45293.75667 46541.59891 59463.02929 C14-Carnitine 3858330.797 4984190.985 2525289.502 9469668.857 3442168.687 4650175.972 4087960.712 6788571.602 1842270.267 1927326.35 2844898.492 4296123.91 3129044.916 3009822.641 4220280.639 2457474.958 3194373.212 2333528.874 4031155.852 4293062.918 3097663.581 3530405.81 2102839.87 1833768.267 11218.73472 13149.74262 3678004.072 3489315.767 3671723.946 3412197.135 C19 Ceramide (d18:1/19:0) 446014.817 419616.0254 517837.1166 527891.4601 441479.12 419969.578 369499.1749 418706.7645 469360.3534 335959.6188 421723.5455 481804.1751 371801.8263 387254.8393 399463.9613 345273.3921 438776.1244 429012.3533 521977.788 206455.3993 382275.4583 123944.7435 3552.569681 34077.07216 1017.756265 1016.025562 253535.1024 273094.5087 274750.5381 290663.6297 C4-Carnitine 30728782.48 46670132.76 67765434.74 32042040.71 25385705.56 32093151.82 39339251.73 28270090.1 38156694 34684323.56 23037674.34 18675011.11 29965390.02 22954780.78 33661391 48776656.71 17778040.23 30385467.96 21863923.65 13281633.84 23382049.06 21706806.76 17521988.24 57347374.05 5023.772416 4484.441768 27765712.36 27814832.84 27487733.88 26593674.69 C7-HSL 7038667.218 12369297.18 16468596.24 16679337.99 9263226.737 11073651.68 13200109.25 8933141.855 10116791.46 9197962.263 7337043.776 6016924.926 7489960.957 6821891.626 8843701.896 9362587.884 6075572.095 7803532.186 7655325.847 5874635.013 7701870.5 9649422.075 6643012.962 11038407.46 3644.232798 3970.556396 8170597.002 8226376.301 8045736.789 7623592.086 C7-HSL 2 147696.3696 210205.2029 174462.2487 146445.402 143856.6293 132506.2698 169697.1653 127052.9924 157948.699 150300.0923 136445.2371 122460.8061 94328.27764 134072.5208 143704.3369 124939.886 95202.1698 108242.7372 110264.5918 59522.16597 70919.65801 121109.2611 117063.0327 179848.5569 1619.879683 1701.404278 111971.0306 117864.92 123696.4255 120955.0567 C75 trans 935093.888 909481.6416 1381813.168 1803663.141 1109017.158 1328397.146 1345891.276 1424474.2 1241114.038 829479.7043 835357.9691 929521.9465 1190767.911 1035437.219 1278673.668 1256883.013 825787.375 720455.6365 871672.4488 556871.1458 1058208.439 1074109.542 941749.397 1186820.843 24901.64167 24910.31346 918725.4189 994701.703 1003023.34 1007906.035 C8-Carnitine 603725.5331 657525.5124 639246.6096 732788.1609 466572.9449 550352.2261 781363.0491 625427.6697 266508.285 223906.6065 355173.6867 385261.9169 575032.5817 360874.073 482187.7243 316911.762 380832.3151 315618.0322 383522.1304 336791.9556 360543.8471 280886.1227 194783.4559 203520.5157 4187.236206 3947.338008 396900.3841 409145.9786 393414.8839 399696.7877 C8-HSL 980702.4558 1048817.914 1318767.099 1200717.034 656814.8829 684215.0295 914059.0886 676559.9511 1356428.98 886371.086 727855.7797 832738.9894 544521.4867 661141.5336 861899.1375 639611.8409 593526.6977 778683.1166 607707.8599 387146.767 436743.3918 598827.6741 624141.8275 772179.4386 1915.956562 1598.993394 722111.1591 737068.1369 768497.14 763380.7252 C8-HSL 2 2277805.487 2542776.415 3562301.63 3215306.608 1559110.868 2637051.153 3340955.661 2840093.038 761260.2103 747327.618 1155462.898 1225126.16 2518620.359 1777305.583 2498190.213 1598330.805 1803885.009 1509230.598 1841202.25 1269082.229 1404794.269 1202881.86 656263.8317 828988.2656 6672.709029 5781.881682 1635244.839 1717479.119 1672885.011 1561587.994 Caprolactam 6802808.164 7873841.757 9037968.479 10474972.47 5155936.776 6197244.575 8239755.425 7191836.422 6567865.608 4881448.815 6073009.359 4509190.397 5630390.773 3966034.615 5847472.85 4458089.972 4599102.417 4758433.016 4965723.213 4249130.428 4776773.687 4170136.15 3764756.065 4521808.746 10757.05363 13020.19834 5300448.436 5255463.002 5588481.577 5268382.523 Caprolactam 2 2064730.481 1289993.061 988415.2356 911508.4694 695994.816 860402.3133 785015.4403 991884.8808 893106.4035 1111202.211 1593825.166 753793.3096 535589.134 200109.4049 790625.2848 1186884.235 1003490.393 613950.6963 1511115.968 685283.5593 962116.2198 748117.9432 539583.4735 553645.1468 75331.83364 70460.69832 838983.4987 561094.01 725600.0255 462406.6503 Capryloylglycine 2460061.348 3645869.163 2339105.327 2303377.259 1450039.089 1147823.997 1302412.87 1441807.047 3085420.599 2968500.651 2698820.107 2371258.477 764979.7174 953232.957 992905.8601 892194.6936 2493200.292 2111724.693 2920944.007 1518620.252 859412.6989 1213648.599 791504.0078 1109324.51 2035.950127 1777.624222 1684269.349 1656811.639 1607513.879 1554212.902 Capryloylglycine 2 1907839.06 2933947.617 1870320.208 1751825.022 1015799.558 961161.7187 1080119.263 1013495.437 2673026.593 2382060.916 2114572.108 2130940.748 752729.9562 862565.2574 861037.9622 859049.6743 2345076.314 2003428.797 2797356.035 1594945.243 753837.4351 1151780.771 776019.3883 1181793.545 2822.683953 2797.579665 1397752.905 1445181.328 1488822.958 1565219.16 Carbaryl 121718.3257 116930.17 103731.646 109419.1022 1494789.632 345944.3671 180109.4732 351328.0995 83756.47673 102108.8336 105250.6058 129957.7227 139789.2618 113659.3801 111222.685 111415.1205 94453.12286 88803.87546 72489.15235 79799.46354 115436.1972 192709.7613 83637.94427 115858.8194 2492.982284 2262.634682 104993.1491 105292.4754 104723.5798 104092.3421 carglumic acid 1605782.957 2405767.721 2291927.107 1319068.778 1272753.607 921655.1511 1268986.548 835937.6451 1371474.301 1297509.922 1295945.361 1446491.002 970403.6564 791989.4202 810173.6994 669785.9411 769489.3318 915205.8166 842829.7164 748624.0896 798514.6041 821432.2593 672070.143 937219.0444 6594.01547 6717.107567 1023285.498 928096.4322 879241.2628 938610.9274 carnosine 7999534.196 8666046.425 7464588.201 13827405.32 8603377.812 9853753.275 6657210.19 9439008.667 10148218.99 10835078.62 15342250.56 5901455.761 5569623.501 5594176.495 7650226.499 5053333.25 3673346.096 5724506.22 7291513.319 5004017.278 5950968.872 6781276.661 4136585.081 6344807.943 3972.963915 3674.766658 6807440.022 6707944.016 6478480.972 6185223.985 carnosine 2 1253380.054 1190666.638 1198683.245 1674486.309 1093120.232 1535812.277 1116922.437 1372609.917 1758718.631 1813058.149 2342215.211 927659.2131 829315.4842 937536.5897 188100.2926 729548.3149 706405.161 720352.8548 1081756.77 865370.2462 862541.1927 1019684.34 678788.4529 1084267.292 1878.601168 1833.500285 853873.2267 903174.3224 945690.2383 952220.9134 CAY10736 299814.4685 468199.9176 489994.9791 278814.8215 103774.0496 182915.4323 239804.7143 183405.4534 423880.8717 452239.5505 284279.9902 443095.133 168933.601 148896.1094 247827.4301 136884.5904 295075.4659 311097.8304 93747.21147 277365.2914 83753.18989 98169.21947 186459.5396 190064.0439 1960.765898 1779.594244 264769.3964 265898.4412 340362.9414 258048.9489 CAY10767 177541.7743 222276.6371 133776.5303 179585.8202 244307.9283 12331.33593 47484.90159 38365.16836 106080.9932 335981.0789 407641.315 172302.6579 49765.77042 11387.88446 21514.37929 11185.42456 21458.53216 10998.15682 10509.0987 290646.3928 242390.0071 211558.6641 92220.14112 533248.6192 4520.838275 4723.264388 67849.26495 103413.5997 97987.63147 126622.875 Ceramide (d18:1/24:0) 2213447.283 1957636.543 2258720.719 1995327.273 2075638.994 2374978.986 2353171.336 2122969.487 2400019.833 2049184.19 2479446.727 2235776.831 2235954.248 2423771.456 2421029.669 2102573.948 2402725.464 2173618.266 2264993.336 2301601.547 2166495.097 2188999.403 2053483.779 1963023.235 3873.980108 3055.011212 2003206.152 2275224.535 2200237.729 2301474.585 CHLORIC ACID 54877.47021 74716.65812 179891.3541 59734.38958 92448.42864 195782.5275 244384.6954 310760.898 565892.8539 436763.7576 194548.5089 201253.0659 89061.86237 131532.2605 343096.2047 267798.3361 231903.0756 153450.102 194720.9833 317592.086 197171.7407 206454.2015 188715.8389 225261.0531 20816.39233 3791.775848 128357.1583 189807.1528 179135.7208 253523.5972 Cholesterol Stearate 167814.7407 193097.1978 122948.9234 206757.4704 158187.9806 159918.4874 172207.4444 152774.878 176602.3782 212091.0242 196379.8966 194788.1508 191089.8864 169968.5487 148104.248 203797.9654 190082.9654 202738.2134 166415.4394 170818.545 204515.3642 149380.2802 2218.565639 113854.6065 598.8377291 611.7640314 176958.2307 184792.8718 183537.6797 200172.179 Cholesterol sulfate 7943382.31 7469314.536 7165468.813 7811559.86 12012732.51 10204608.31 11670196.81 13973924.81 8624107.91 10423905.52 10648340.59 11710998.27 15046804.4 13122955.13 14496533.17 14025062.05 9973859.413 9332443.543 10681660.1 8345011.636 18170024.01 15707509.76 18173241.53 17361570.34 76558.91094 68715.62934 11496354.8 12024280.69 12673529.36 12537445.96 CHOLESTERYL EICOSAPENTAENOATE 26090.59503 14005.24867 14490.11461 12882.79561 53344.33609 17287.63215 13892.1958 16533.9808 21520.18057 13220.23949 55347.1942 59146.38138 28559.5607 13442.6755 13765.72313 19764.63125 8818.923402 8969.100749 17330.85024 138376.1334 57421.98091 93756.73449 136858.9149 56354.35019 13586.31832 14612.69889 32460.48196 45712.35428 45424.39119 36405.34516 Choline 497347543.5 577613561.4 495722195.5 548723106.3 579209223.6 407687537.6 420778550.1 444104280.4 606724742.2 652831664.7 754960092.2 1064321592 556450895.1 318151898.5 365403502.7 300801208.5 375903211.4 428855434.2 350298712.8 331378576.3 485054712 433100702.7 395681114.6 457371433.3 3707643.694 4522519.657 451264710.6 451687437.9 447603443.3 436735849.6 Choline 2 1156173.92 1205398.99 717304.6036 425068.0236 1030176.087 802106.3885 709957.93 905351.703 861531.5363 1753361.103 1863262.711 3187393.155 1751759.164 809428.2808 944614.6442 498741.4572 1295963.862 1041093.047 1150744.154 2716907.42 1296237.121 861664.13 1452611.602 1442328.685 16865.26718 33306.13559 1236884.737 1222141.337 1184947.499 1165752.839 Cimbuterol 104763.8938 166537.6772 262757.671 96911.08446 98485.83875 121755.1834 130406.2341 95671.21241 139803.8035 159476.066 66545.94203 62692.67631 93693.06445 90097.81948 124609.8263 173405.736 59785.05022 115275.2923 79399.64361 46980.23168 84762.87474 67026.15508 67130.43812 189821.0582 4582.050462 4090.141188 94775.39863 105313.4562 103299.3991 89058.22333 cipamfylline 323607.3063 399309.5174 458778.667 387930.2853 384332.5198 347608.1768 380420.3606 195302.444 323202.5387 250336.5664 210258.9719 176137.3703 351356.6854 317891.4744 269641.5713 233537.6384 240952.8019 262001.2901 216019.1492 243037.9954 216739.4477 227792.8391 198498.1383 206427.6577 2532.379291 2187.880039 271333.3309 226477.0394 227385.3893 203765.4608 cis-2-Carboxycyclohexyl-acetic acid 275456.8207 337109.5893 491841.9438 260546.5782 179170.0435 170247.4018 182022.8806 192741.5525 397318.8314 234830.9666 256204.7385 206068.1393 170053.6279 111577.7164 113519.7441 118536.9446 194437.7616 176143.9669 194402.0827 132624.21 123891.9644 142969.5375 118454.347 119811.6467 16117.97209 17508.52626 177308.2298 173634.6693 162103.4192 169348.6785 cis-4-Decenoyl carnitine 1423438.952 1661720.902 3187420.936 1933276.418 1064157.638 1231161.743 1690982.156 1323656.681 1488811.623 803295.2677 736091.8216 909232.3835 1068741.23 774812.4611 1147908.531 772491.8896 668084.8147 755700.0715 613831.3129 799468.1062 768474.7189 699032.0553 508060.4099 574607.8186 10682.81452 11267.29348 1060748.294 1037463.651 1001748.991 975726.8404 cis-4-Hydroxy-D-proline 2792503.955 2303658.148 2318525.097 1874691.598 1294529.388 1314717.897 1126656.034 1274739.821 2759302.368 3192840.712 2144693.681 2293005.624 1108229.109 1221111.961 1121592.382 899614.7527 1536874.384 2399417.093 1419277.592 1021596.311 995501.6219 976450.6282 926457.6201 1102460.249 9613.960619 9716.551803 1442412.938 1563258.631 1616642.815 1599301.18 cis-acetylacrylic acid 331937.7669 677789.9487 560391.0913 346092.8836 702359.505 1309091.945 1265187.207 629540.5282 936305.5509 714784.7622 596397.0123 1014402.513 1366183.344 1226223.504 1064001.984 1086996.9 787294.7044 881929.4466 792953.6927 289992.9275 1380415.427 1391436.349 1088772.389 1427152.413 9911.554334 8111.874076 818054.6844 827208.1274 726287.5717 732262.7308 Citraconic acid 2056053.242 2802198.468 2637749.115 2777508.392 1523915.233 1219058.177 2091296.343 1854617.527 1388685.754 2029430.956 2009698.049 1204114.851 1073088.804 1366995.134 1084737.67 1233906.167 1236109.031 1226177.352 1408837.377 1434942.938 1245239.975 1372639.236 992827.8738 1507044.507 17711.46447 119518.5146 1329272.77 1461472.381 1552425.08 1549916.6 Citric acid 3831583.521 4381225.513 4128647.368 4699351.609 2942436.862 2995066.721 4448038.31 3807979.231 3224691.689 2972976.892 3665643.315 4275624.359 3496270.755 3348413.111 3645245.119 3924305.699 4212566.498 4191358.653 4717690.509 2579906.641 3920765.807 3650443.311 2400943.887 3935817.736 60241.80352 48966.21376 3508891.985 3496441.184 3376070.905 3941223.224 cladosporacid E 581126.318 512342.8875 601455.5602 464282.1266 676034.5088 610405.0158 606940.8052 1362883.283 341040.6401 598165.5801 619094.144 341434.8933 275879.5019 552069.8466 380362.3555 412602.4815 468046.6961 473180.216 258528.3376 126485.9883 354006.7482 249840.7555 135344.1868 183979.4152 9961.196602 4775.506587 359340.6417 355100.1043 399310.5167 322133.8694 Clonixin 721334.6408 878144.7483 932891.9654 1344354.684 1398030.409 1598975.189 1305199.754 1636997.691 869114.196 895048.5055 868439.8027 1083161.416 1446835.573 1734655.532 1746474.359 1203336.485 1103364.758 1044503.7 1144599.25 1253061.573 1424677.748 1569737.247 240989.2478 1509391.452 1024.994733 1049.546509 1177599.38 1224633.017 1312722.697 1322192.882 Codonopsine 91248.0091 119276.5131 48862.57452 106312.6859 122489.4591 135675.7662 97988.13038 171223.4129 88753.41632 101113.2203 133237.284 87007.72592 143945.3486 130247.4607 83909.01994 131059.642 148628.0125 76892.91649 104559.8278 105995.6289 135055.0977 117824.3993 73549.29217 100808.787 2685.676249 2468.138888 93139.64323 104036.507 111612.885 104441.9351 Correolide 324089.5676 280470.8588 419163.125 365690.8802 288158.6912 252113.2644 200481.1432 261901.9591 356879.3958 190401.0928 240394.6126 285796.2631 204007.5763 204829.6677 201312.1508 144910.2586 252731.6554 231445.9406 270096.8992 49558.28289 184749.3722 19125.45038 2929.151484 5029.829655 790.6398585 807.7063346 83354.57659 84692.46231 76143.84254 90600.17039 Corticosterone 480918.8681 717393.4345 379543.8106 593001.2716 1511345.446 1246522.65 964149.244 1312013.152 563842.08 707654.7321 666774.9457 774609.5187 1298207.112 1198475.719 1131319.848 1290768.49 599344.4681 608683.3121 752836.8802 1010045.302 1123711.889 1097291.143 1280935.446 1180232.381 2034.366631 1776.241643 1003501.853 979442.6818 917953.4994 962555.7184 "Coumarin, 3-(1,1-dimethylallyl)-7-hydroxy-6-methoxy-" 87233.27914 191712.0784 189653.2902 220082.0321 219123.8873 301246.8658 185221.4583 201430.5628 142143.4254 183398.93 109020.5052 159872.8984 156043.6213 215914.2845 77211.18134 127996.251 103555.565 141697.9349 151982.6289 289037.8749 95645.91073 215558.4264 241790.5385 131944.5056 41476.81743 34207.73828 131121.699 121092.9426 141767.8996 115539.286 Coumarone 506973.483 704802.1406 821719.5933 1325722.296 574776.7426 658276.4375 498881.579 555055.3155 796783.0372 945080.3803 585276.3743 406571.8226 406393.3256 611917.8139 548038.6467 635836.6675 339156.4933 520875.395 393222.6334 366989.7684 463298.8415 489495.4566 701728.6163 928000.394 2962.886453 2383.101314 590524.8456 609466.3228 601884.3685 600926.8471 Creatine 84543308.28 105691770.2 114550219.1 103341542.4 99356042.13 124260820.6 105253223.9 130321262.5 136219248.7 131475889.2 172633508.4 101386205.8 81871772.31 91229569.5 100188930.9 108062323.9 66423769.97 105480639.3 90562951.94 103257064.3 104523589.4 117476419.3 67794472.06 110344900.4 2099.88296 2109.499417 91996380.27 93382930.69 91819652.47 88380551.72 Creatine 2 60175173.92 65974027.78 75871023.45 80963493.3 68695386.66 107836175.2 82141888.53 129983545.8 76050771.82 69052664.43 105943104.3 68080298.04 71505691.36 83093844.28 72390739.99 81328512.72 43147940.6 74302667.89 79531423.32 113576747.3 100628281.9 111725109.9 153392687.2 120561583.2 237406.4224 263875.9254 94554519.87 94496182.52 93790252.55 89512358.55 Creatine 3 1187843.948 1117356.487 1428161.393 1531869.352 1318167.413 1881099.544 1537424.561 2282426.44 1513431.36 1457063.735 2095321.193 1387574.32 1541174.984 1693444.135 1448358.36 1478743.524 971304.8966 1517400.676 1679334.494 2520655.562 2122818.768 2329873.767 7473504.944 2657918.603 1177.356159 1132.418685 1776924.884 1875430.095 1962610.717 1962776.891 Creatine 4 2038316.014 2672670.397 3055749.794 2674099.689 2587964.911 3602406.074 3623866.484 3451527.438 3691077.167 3393428.322 4982990.456 2768593.75 2161588.259 2141983.293 2501002.138 2757838.499 2334831.813 2699728.574 2369947.079 3241585.576 2617058.658 2524908.28 1722422.972 2737599.567 3915.820602 3373.168249 1828043.94 2055772.224 2036677.874 2044491.987 Creatine 5 4916643.63 7430694.014 4998702.771 7610025.829 6948395.098 7923197.183 8150105.677 8571862.326 9968197.908 9409973.338 11269048.72 9300433.716 6006295.672 6836295.502 9722220.571 8688782.41 7270345.254 8536568.029 7606323.095 7891856.701 7932024.304 8828878.796 2906937.183 6389954.285 9709.984387 8200.588556 5572514.698 5466702.367 5332577.597 7015877.982 Creatinine 27804146.16 38310838.4 33346269.37 26538129.45 46593737.35 33657380.87 52318907.77 21749597.82 25648563.52 23645314.24 24946960.39 16390894.48 43121443.36 44385382.13 42428805.74 51763376.3 20632768.02 19919092.13 21566515.93 20923482.55 44536693.52 43003838.04 38286485.85 35527817.07 287537.7032 312483.9568 21292862.68 19656698.65 20815636.28 20228844.52 Creatinine 2 24053727.88 26568702.67 24599855.65 24555329.45 54518946.54 44423726.72 83547751.78 34992252.07 12035825.76 19024928.06 17615514.52 13814804.91 42603408.91 32334976.93 33992908.14 30481615.97 14135060.11 14162448.06 16206514.61 27058205.23 43987412.58 33522468.88 38244836.41 26736729.47 287537.7032 312483.9568 25287413.58 23320358.25 22283442.13 22376452.43 Creatinine 3 18786531.12 25123256.14 22085398.07 18655983.97 17472742.86 14511888.29 21996641.1 19971601 17030808.83 13832875.76 15902433.71 10418804.43 14241989.9 11015925.43 16176946.49 9055502.392 10697364.34 10571586.72 10272106.88 10381464.26 10353253.19 13637612.64 5568179.813 8169367.842 287537.7032 312483.9568 13723442.04 12697204.8 12032964.69 8276339.122 cropropamide 274463.0758 106915.3499 232309.3715 213384.5537 34133.85549 50474.09096 64130.14808 166428.2392 65754.7308 81940.47601 65506.16799 156447.9804 186422.6551 209886.0062 168302.2402 61634.71996 88079.36875 149162.5973 167575.8064 72293.91428 132481.4897 167494.8988 110413.0915 143761.5211 3290.494861 2332.894142 76989.9928 100330.2378 88933.82246 99330.19736 Crotanecine 535032891.1 594725775 663799868.1 766106664 655892290.9 817442013 799928053.7 848037758.5 607988152.7 537919648.5 547513596 445097822.2 655301313.6 605136464.5 597467818.3 604011940.9 450278717.5 474947898.3 525478921.9 273262366.2 536137243.5 582792066.4 399817951.2 602694988.8 14861.61607 44193.31539 473010732.4 469388317.5 466519367 449717608.4 Crotanecine 2 2726406.909 2760525.292 2527711.552 1957414.69 578969.5554 324757.5982 511219.6018 418567.9686 2588167.092 1137375.107 1223230.008 1112344.195 220981.3155 345622.4995 308002.6825 185398.3743 743783.8874 930913.3418 984332.385 678754.2018 189351.7654 294117.8382 192676.9975 192195.5854 9778.355807 6842.505514 833311.5103 855230.5521 808750.3342 824583.592 Crotonic acid 1151969.69 1723906.845 1544021.38 1806615.118 967411.7082 775542.692 1215390.715 1166895.072 986176.0388 981367.7377 978542.2295 921178.364 613141.9464 574871.2428 661860.4934 777571.1757 571681.5346 772733.5657 946163.6635 475916.1926 711621.242 788936.6568 511417.8057 783562.3596 47153.85118 44064.73349 641358.3809 671048.4083 732421.4147 815236.9804 Crotonic acid 2 1958337.992 2659755.463 1903210.64 1679941.617 2056122.414 2311863.368 2330591.663 2225649.034 2735810.468 2359681.528 2522702.307 2641516.759 2952702.461 2390628.518 2137403.119 2328907.541 2326445.397 2522787.33 2614702.814 1654020.376 2153702.624 2548719.346 2001099.334 2306419.603 38987.69799 40106.73935 1994868.886 2239283.042 2334728.473 1153507.723 Crotonic acid 3 3538812.535 3936062.832 4419753.265 3197579.949 1985847.242 4409859.122 1803638.642 1764725.31 4369472.506 4310500.605 3093910.598 4844558.779 3830524.379 4410758.365 3747527.655 194185.3683 3871005.129 4674083.765 4871812.686 2749416.754 3979679.312 4122198.309 4174909.424 4392215.638 210385.1853 173747.5251 4986115.248 3046166.98 5295719.533 3082960.183 CY9070000 2720483.077 2913120.771 3001350.945 1775567.95 2056315.39 1730190.451 1112020.46 2004008.46 2897433.527 3514407.022 3305360.136 2876964.147 2134771.472 1532912.62 1872239.311 2163666.55 3589932.997 3393196.193 3834394.718 1351045.197 2374927.051 2182419.945 2008709.114 1992237.505 14045.09903 16846.75719 3026594.047 3046003.094 2901104.62 2841305.027 CYCLO(-SER-TYR) 3645921.736 4593131.284 5697393.013 4470669.709 4426728.806 3805855.029 4224523.393 2866106.608 4486204.745 2896851.731 2848419.742 1799576.394 2031355.635 2877371.163 2670143.464 1897638.515 1363473.643 1176372.871 3253774.048 1067980.762 1909923.971 2544813.069 2070844.237 3058356.263 1777.592026 1609.958161 2339389.069 2382502.063 2352368.015 2210096.808 CYCLO(-SER-TYR) 2 203940.0511 332323.5721 316422.0527 171754.289 305205.0159 216511.3183 374823.8916 205222.1183 239936.813 219227.4481 202297.5115 145344.0306 159980.0027 307382.4084 278730.0807 145583.4138 106646.9033 98456.53948 242038.9178 101104.7158 176898.99 240893.3762 211007.0019 286396.0877 911.0791891 918.8823686 178598.1521 209910.9454 231075.2945 203008.6474 Cyclo(leucylprolyl) 162195.1901 203958.4048 544655.9116 486477.556 278078.3861 337035.2066 371355.4395 68664.28455 462974.8489 632224.2758 215304.472 133597.5806 102981.2402 72168.74975 74840.28521 320452.3499 64570.74407 229633.0249 51893.27947 108039.9583 183185.0463 139663.1164 236610.427 529129.9818 2647.161845 2697.472238 238770.2003 239790.7694 226303.8515 245680.5061 CYCLOCREATINE 1368061.365 1065483.338 598027.7575 1322802.038 904872.652 703419.2731 320966.0066 927605.9164 1325555.147 448814.1314 960374.4832 1607173.021 764060.6111 700724.1631 558108.4133 184997.1926 263004.1037 252246.0726 570441.4857 246783.4772 1371199.738 398062.9946 272720.4278 419274.733 6670.630489 4557.345021 577167.934 597550.513 614994.8413 640778.7242 cyclohexenone 211268.5968 172703.79 172425.0401 117046.1464 261850.5086 175801.4186 195123.6419 431151.1003 145295.1116 245297.758 402828.1843 188031.7675 132953.4285 188595.2564 142480.8398 125109.2927 166099.8059 150112.3142 97096.1312 58126.04432 223355.6809 138777.2275 91826.51388 92283.52184 1102.414185 1139.294637 154808.7885 144973.4994 147551.034 159621.5982 CyPPA 583017.8461 903166.5159 858092.8059 1067797.623 423618.8388 607724.7664 978983.7348 746359.6395 330272.3062 280771.099 401238.6939 339819.3508 527707.3013 385223.4737 608042.2457 451286.8905 338273.9476 429640.7016 425739.3361 214705.4046 406904.906 353284.5258 234991.749 360453.0385 4175.393819 3117.704371 471619.9962 466628.5829 439330.4143 436353.0207 Cyprodenate 3651268.032 3267938.428 2977092.166 5889309.549 1286664.603 1473819.678 1442241.275 2836613.605 2298355.414 3462155.908 1367048.436 4250017.058 195793.8001 2680710.28 2114116.619 1453122.535 2013997.969 1597905.914 2900514.625 1400504.26 3889742.9 3305101.214 2106686.048 2065019.14 148872.8585 172746.713 1509279.109 1712649.494 1471079.619 1389323.756 cys-ser 255587.2402 403105.3128 542030.9697 385700.8707 417667.7047 306296.04 395000.7767 298797.5078 345689.4594 291750.0228 267184.0629 181891.5335 258551.3768 266382.9487 269444.5071 262766.6998 187618.8384 181028.2829 169607.0624 116114.2655 233436.0401 252626.2671 191469.2638 342674.7802 11097.02971 9240.779067 237163.6555 225729.9448 231548.9631 205794.375 cystathionine 3876257.957 7096394.364 9910017.528 6672816.392 4168712.299 5283639.745 5145488.694 3851954.793 4521828.738 3541300.279 3570490.556 2859837.577 3725320.637 3661591.295 3940604.087 4085086.094 3215517.005 3731280.827 2708572.683 2283638.725 3074077.419 3328177.9 1955908.5 5137648.405 9522.750565 7801.98095 3606595.891 3564335.863 3454411.939 3383266.764 cystathionine 2 1069647.094 1897477.487 2699187.193 1785299.858 1165269.533 1451235.301 1386770.066 1076366.513 1172345.599 1010468.653 1035406.503 813236.3968 1048162.325 1056676.175 1122429.977 1166210.699 937712.6446 1091103.749 859399.2399 718745.592 961956.2291 1031954.363 596575.125 1566925.109 2528.591784 2461.588215 961724.0009 1009163.196 1057832.096 1064729.832 Cysteine-glutathione disulfide 121618.4699 210197.6511 183513.4643 12244.5311 104243.0939 37534.02653 97147.23406 33979.2629 158618.6451 156488.6209 88943.83919 54080.89403 27709.56425 51224.09302 20556.29692 40087.12778 22661.91267 43149.71133 37099.00063 22277.36373 28101.76887 13568.89559 28984.69031 68825.47621 2304.746711 2246.89912 52408.36994 42768.15061 45552.83534 35630.31975 cystine 3667538.326 4068483.203 3105594.952 3285005.616 3328244.694 5525816.381 2072076.211 5752456.132 3544949.16 2388398.835 2198856.971 5054813.862 4801575.201 2973722.828 2494215.066 2118805.362 2516523.516 1641440.896 5357453.507 2514818.223 3123877.249 3715102.332 1642331.806 2866768.983 62622.58345 116376.1653 2589116.165 2754781.597 2810404.064 2877144.039 Cytosine 222340.9675 406311.6245 488809.2289 1019716.803 515653.2983 382885.3456 1157402.226 242593.5951 650796.4608 575981.3152 398550.7744 1094992.382 2952298.332 490078.1764 700196.1979 588862.9575 773245.5545 686302.9169 3123884.724 82171.52705 808604.7512 951225.3815 1017246.407 1070254.617 6879.471607 5585.669023 501978.2832 247224.9834 515492.7063 528374.3774 D-(-)-Aspartic acid 3156327.758 3044835.154 3341021.509 4550346.099 4690201.71 12491268.18 10420363.3 13254140.61 4275677.692 4941641.181 6725849.655 6106133.764 4564670.282 11320983.35 10595488.2 9330759.248 7902413.443 9853180.361 6286299.451 11072120.85 6092442.322 3467462.892 2914657.825 4131402.788 451859.066 474061.0124 6399448.913 6392732.604 6308518.159 6149987.403 D-(-)-Glutamine 1101534615 1265432023 1370857730 1468684936 1070471471 1247049745 1458760125 1200264098 1342182319 1101441764 1237090101 704012014.3 1020828483 858051375.3 953328984.8 890977091.2 1000451622 955611570.2 994693918.2 976084926.2 905784871.6 757289469 566470212.6 797046142.2 275108.4015 268626.9671 932059540.8 924620376.1 907287390 888201836.8 D-(-)-Glutamine 2 111351627.2 118600819.1 143209418.7 146201739.5 103462956.5 135678284.6 156860731.5 130784297.6 145193382.7 108105546.9 145976065.1 76510114.3 118427188.5 101330440.1 119389441.2 86570280.56 123992811 96317685.99 116163790.3 114975265.2 109369139 89138169.77 82834043.22 84027292.25 17580.59316 9912.295311 120159481.4 126138101.9 133912996.3 136331601 D-(-)-Mannitol 4967296.107 3217762.003 3745416.001 4540745.044 3653499.951 3913299.888 4076083.792 7266589.21 3040668.055 2834029.795 3168746.945 2300352.029 5838763.646 2856797.092 2285274.891 2785078.97 3217467.007 1966520.746 2300519.919 1677706.513 3207538.542 2638119.453 3294152.83 3143338.533 48797.3841 68247.4802 4084812.389 4505932.859 4633972.13 4683444.081 D-(+)-Glucose 404051.7951 587217.4436 664508.2839 386111.489 456215.7224 404976.9718 758472.0686 520662.4761 674386.7733 539525.9778 502818.1995 102708.7947 592604.1053 339076.5746 376431.8568 385293.2049 407380.7047 280705.5751 247190.5107 196837.2991 285817.7155 351096.744 288739.1846 282075.5627 3504.759276 3220.318454 336157.0854 356345.8466 329927.2881 354215.1345 D-(+)-Glucose 2 100856596.3 110771270.2 97587195.4 80679802.39 116274319.6 130672469.9 126288976.7 121728579.9 113544332.2 123420160.6 107310503 152556947.6 39139376.71 133360653.9 125103396.9 127453852.1 132475673.8 149049157.7 155937676.2 41999352.88 128492461.9 143439776.2 112591580.6 121889603 154085.8359 8499840.033 109496095.1 118221017.3 120488754.7 129580714.8 D-(+)-Malic acid 587274958.7 689367422.2 809582566.1 722532151 512459736.8 381238501.3 600641663.5 408053982 551878725.6 522316744.7 520085041.4 438660150.5 318507086.9 370863446.2 325532825.7 363216662.3 324778695.8 369551199.8 476110171 117430506 350118145.9 436266771.2 325528009.2 473139100.4 197916.5423 4389.678694 405712335.2 431272413.5 446213101 450616656.5 D-(+)-Maltose 16729203.96 16847995.93 14282844.8 12823155.08 13225900.49 4688561.748 3823536.621 3428450.141 18112916.97 20829533.32 23814194.02 22948304.61 11051021.21 3766976.424 3545065.75 5101778.792 5701661.388 4638103.332 6118347.063 7824084.355 6084160.907 11184711.23 7783627.806 11296654.59 32413.73668 23389.96128 9166248.075 9693044.248 10009471.3 10254953.48 D-(+)-Pyroglutamic Acid 75553469.38 83589809.37 93776277.6 121709013.2 69364981.02 21197433.4 61225371.29 65938534.16 45974619.36 87829051.47 93778104.82 54593436.99 30411696.97 11795048.61 13593836 12631071.21 31233235.57 14091294.91 13877843.64 66277578.83 36152647.11 28090536.28 22513637.55 28583468.18 320736.3654 333266.4009 46546808.67 46352288.66 46720059.49 45380642.66 D-(+)-Pyroglutamic Acid 2 5182376.239 7880818.723 7178989.257 5842816.701 18405700.57 18515364.32 16306457.47 15485815.68 8149196.605 9505204.234 7835859.177 8580671.826 18094834.62 16751374.6 15514288.96 18795342.9 6052541.331 6797058.34 7225852.534 10022367.28 14231470.52 8649009.267 9682147.603 13290048.01 9293.133321 10391.22948 10591441.3 10204473.74 10208015.71 9888068.118 D-(+)-Tryptophan 52694895.17 74261479.08 74421902.02 119642981.7 107339951.7 137784888.7 100068796.6 143900938.3 66929413.4 64197137.41 65180288.68 75538283.77 98047042.19 123690926.8 121799337 112943701.4 61203123.54 70973413.31 73719280.78 81277469.68 96978659.65 112658935.7 170190481 109589491.9 3255.327503 3673.202108 89865309.83 90071444.96 89691276.19 87560718 D-(+)-Xylose 1326591.536 1878813.391 1426774.34 1744669.203 1707639.218 1461003.802 1010796.814 1701178.074 2225705.146 1939110.323 1971992.146 1474551.907 735746.485 1043419.858 1161044.792 1057858.468 806488.4807 732632.3246 810779.9411 532600.9305 1168405.427 1062524.676 616526.1939 784392.0364 11161.6558 9795.403606 1044227.922 1040644.733 1078156.3 1081858.561 D-(_)-Erythrose 15525537.55 17539627.7 18764069.37 13186140.42 17504460.26 19488981.84 17255357.76 17659965.79 19077237.18 19319666.24 17816534.7 21842879.35 15994000.09 19445209.33 16921805.3 18548513.59 18337418.82 20486220.55 22575465.95 12407231.14 18215979.62 19054489.73 19397723.02 20606255.96 351270.3418 303212.3246 21333332.61 20659574.06 23051271.6 21883245.37 D-(_)-Erythrose 2 19066148.6 18332302.8 16815175.89 14107412.54 19576609.61 21834612.62 20799093.07 20124335.9 19551254.99 19769671.48 17634589.67 25098163.85 17643138.06 22036201.84 20297680.93 21751284.96 22718554.9 25258671.15 25842158.74 14290597.36 21412761.21 23929458.59 18953210.75 20877727.55 40022.10109 41170.83232 18301035.8 20262209.3 19355967.94 21263547.78 D-(_)-Erythrose 3 16914447.99 21957419.89 20243324.55 17734760.66 33767032.11 40090861.47 11923184.97 9666249.424 23741910.57 31465990.59 24638840.03 41971128.4 15734207.25 27848875.63 13269692.77 31149022.05 40639479.05 15918351.49 13712561.52 7036753.601 30009942.23 29295412.65 37757108.09 45528567.59 730529.8705 641325.5496 32374849.29 32968105.7 22844274.51 20682855.4 D-(_)-Erythrulose 6667538.738 7764034.896 7149082.261 6445986.035 8600862.71 3257481.33 9674857.214 8984522.308 9842143.366 8940465.013 9366431.87 11534002.3 11851281.41 10916582.47 12130248.75 11984005.49 11630652.54 12771090.81 13201086.5 7583677.046 12199864.1 11770959.03 10016547.92 11823494.33 1386446.31 1308814.733 7345933.758 8634963.623 9582725.979 10292030.02 D-3-Deoxyglucosone 12005661.51 12963288.92 14374476.98 9772559.647 12590947.22 14439399.34 13003218.71 13549245.63 14177819.79 14447617.16 13658803.86 16015748.1 11946290.74 14384688.36 12832984.24 13588283.53 13110721.4 15390167.8 16185242.52 9663337.489 13256402.28 14040880.28 14117540.24 15027968.09 722208.1899 645449.1142 16457198.16 15879553.06 17623979.3 15452592.3 D-Alanine methyl ester 520898.9159 337055.2816 461661.5479 523269.5239 724988.8018 564079.0689 464460.6303 695919.1249 270323.2682 286991.4802 367181.8205 329038.0062 875880.3686 739685.8965 570454.51 380317.2578 283731.8757 285165.3324 268573.7349 1604449.288 741575.1501 548133.7782 484604.889 794806.0521 7579.421888 8049.293451 851463.6808 836936.9748 813746.9668 803779.978 D-Carnitine 547352750.4 586435696 619788848.9 412394743.6 588729459.6 650735750.6 536293615.7 666828148 619893722.1 459231402.8 589600192.4 463269216.1 792312083.2 566516549.2 626606833.7 571865838.4 610154467.4 420233777 488585319.5 535212801.9 713873700.7 609701642.5 480766491.7 539488802.8 697434.0793 957377.927 543070447.4 540590552.4 534654456.1 529156302.9 D-Glucose 6-phosphate 19463993.35 16224102.71 5875623.658 14230922.06 2546519.891 12190557.41 9792553.188 18240977.56 24276390.47 9560857.599 17018371.68 5486126.918 1613832.863 11935041.36 12654025.59 9385043.122 11192803.11 13687924.67 12600693.28 5430225.113 2222401.994 1771274.302 1655855.685 2604933.718 77740.76873 89003.10694 7827991.247 8599884.346 8699142.392 8031948.205 D-Glucose 6-phosphate 2 1850356.419 1528106.558 340917.9978 1040366.428 149191.2277 927835.4925 639640.3422 1238564.85 2059920.818 478680.3786 974666.9226 403798.8882 134757.7525 694674.0261 655163.9971 592486.5163 700930.6913 690549.4506 725256.3729 467522.5452 138713.8209 128003.079 106951.3623 177265.9022 14109.8495 3792.071951 542159.5731 573678.792 589882.6714 655617.5707 D-Mannoheptulose 23524112.95 24985570.75 23306784.88 14904086.24 25406401.87 28391266.87 28240275.71 25182196.04 27546476.85 27124116.24 27051717.97 29109493.91 25112469.97 26894749 29245659.63 26867736.13 25357170.38 27023340.39 23311059.95 23166156.24 26798064.59 26007481.61 23342860.19 25061872.33 389552.9747 382416.1501 21030196.2 23338022.46 23271811.93 24071921.51 D-PANTOTHENIC ACID 2344493.457 2710782.865 3670954.721 2258134.873 5624424.993 8407349.23 5842757.308 8238243.762 4763703.208 4724674.13 2444898.86 2378106.267 5394788.171 6451827.119 7507488.003 8334176.641 3540842.103 2757072.769 3515497.723 4200285.022 7304159.737 8103353.006 6262506.843 7846758.859 55377.786 461464.8674 4844211.305 4200831.931 4792518.038 4766407.114 D-PANTOTHENIC ACID 2 6275299.636 4880122.28 9527279.504 3776496.306 16679431.04 24535965.29 10704549.76 15576455.11 12864067.33 7694053.542 6005498.105 5084242.76 16458981.51 10728870.25 9962581.378 13644397.04 9171464.208 5897409.877 4698719.892 8416838.752 19179240.02 13779671.91 9866983.159 14634188.42 48686.75847 461464.8674 12148429.78 11884879.43 11883489.34 6841676.927 D-Pyroaspartic Acid 147037773.5 181653437.8 212542082.5 228227037.6 167912927.9 233765993 158580400.9 175259290.5 215016887.6 227927232.8 157446807.9 107621920.6 125502608.2 171819794.2 121621340.7 178085553.9 108347651.3 141429314.9 105079059.4 64139935.84 133640954.9 137220401.2 123046532.1 179299886.9 25184.78977 16485.67974 137713028.9 130923517.3 130780262.3 131856746 D-rhamnose 23524112.95 24985570.75 23306784.88 14904086.24 25406401.87 28391266.87 28240275.71 25182196.04 27546476.85 27124116.24 27051717.97 29109493.91 25112469.97 26894749 29245659.63 26867736.13 25357170.38 27023340.39 23311059.95 23166156.24 26798064.59 26007481.61 23342860.19 25061872.33 389552.9747 382416.1501 21030196.2 23338022.46 23271811.93 24071921.51 D-Ribose-1-phosphate 21950084.53 35114030.69 2560894.037 41453057.77 1663955.078 35158811.37 27991854.23 48290964.66 15109310.17 7243479.917 10407840.93 796676.7539 78806.12936 26681750.23 16954311.71 21966296.98 26624508.93 26915067.61 8886121.91 2841243.189 264946.653 128482.1609 46351.18547 79130.3302 19704.43349 10497.49093 12609506 13386528.31 13671757.58 14177984.16 D-_-Hydroxyglutaric acid 12861761.99 2509404.775 17336581.74 22132850.5 10101871.05 7263471.467 14075795.37 12164923.1 9188251.402 11700649.06 12661072.78 8044995.761 5126746.138 4718150.76 6146033.376 6997920.061 5993539.061 7016978.641 8088030.237 5176748.344 6401333.86 7107014.833 4870330.847 8445728.493 29451.6685 25501.23328 8324638.899 8742430.224 8960998.071 9080741.884 DA0512150 271597.5212 274487.105 238134.6948 609372.2553 747085.6032 948820.8061 951100.7599 876319.3309 176540.6751 200817.5113 233007.4514 228508.8018 470379.4427 703124.9745 873130.0503 731102.6134 181379.6837 183258.4403 193142.8781 68820.51018 467134.4866 795112.4731 839402.2888 892629.1689 1717.889259 1643.25668 469898.1022 483689.4346 503816.6936 513956.0726 DA6495000 99521.40646 144934.4931 112366.0946 115661.5755 293639.5978 16361.39232 97135.17558 51081.6301 24893.9745 28470.12785 60865.51669 6905.185634 23611.65374 30896.79921 212120.4918 15880.85928 9870.884287 29228.30736 16793.79904 3677.964407 92525.16914 21681.51289 20950.24415 40385.17965 1035.780138 1063.472021 40139.00046 47483.19422 49678.41748 41141.35087 Dalcotidine 420400.9095 619768.7321 895793.6614 600458.508 716154.659 377398.2026 463175.7286 580784.5967 340670.8066 677212.521 620692.6232 463278.761 500104.5765 476745.989 198847.7807 493459.1064 377073.6047 382190.6229 422398.1792 307469.9015 330673.1103 541527.8701 484449.1937 671057.7613 90533.77365 95807.53217 527085.6485 394514.0758 462291.6772 525466.6304 DAz-1 404386.6465 558112.7357 549034.2758 701729.0306 445768.4507 354231.622 476637.8464 289663.7854 592511.8067 557852.3322 330255.724 291808.3796 331649.8453 380062.0751 354839.9244 317508.6474 280032.2442 422852.1601 301987.7688 228045.7892 281848.7288 287025.9762 270665.9902 365836.0285 6147.464041 5859.823456 337258.4095 350726.8476 315420.7109 296078.9119 Decanamide 1679004.711 1894645.575 1279073.268 2121610.801 1568757.957 1155875.028 1470210.378 1809901.662 1364083.471 1562515.615 1910792.489 1864782.876 1410274.727 1221069.564 1251618.51 1884200.051 2477302.117 1522321.06 1375264.122 1311534.233 1697355.976 1506290.241 1236869.193 944731.3769 111244.4033 61626.46771 1212727.592 1108919.459 1044532.92 971385.0499 decanoylcarnitine 700960.6453 724523.6858 675276.0936 965263.0318 528907.4164 566927.032 868304.2812 823232.495 235265.2464 212873.9764 410096.4936 387032.6996 532153.5404 373783.9871 455124.0701 318785.8268 369998.1284 301538.8098 439140.6572 310409.4325 358624.0401 290093.1181 174234.9374 221792.1529 10307.65266 10871.60574 484679.8019 453598.3458 427910.6004 451364.8157 delta-Octalactone 486180.5479 466556.5836 594535.4541 546152.9109 491664.2531 458821.0152 414922.1658 707741.8731 583507.4527 537640.6782 565871.8584 598721.8307 404321.944 349619.2319 337227.986 264515.9579 446884.5977 498763.7765 433284.354 442771.9311 539651.1538 393177.7473 250676.5552 327090.6195 6047.482431 37591.51198 456642.1074 442652.4997 428299.8324 376554.6719 DESGLYMIDODRINE 150123.2962 261731.8188 197243.3729 214469.0879 153340.0455 196780.6422 305522.9497 139546.0655 171851.2536 152557.1143 118083.6489 121870.6 76492.73239 175460.2214 114545.5649 242453.3022 147259.4555 197657.5334 139938.894 68049.40441 152828.6465 173643.35 119923.2347 100044.7121 6332.341187 5652.528211 152604.118 152065.5918 134301.1566 142362.118 Diaminopimelic acid 628043.7502 974571.9291 588202.0124 344282.6834 506241.0751 633204.6819 1228004.873 268740.6059 500791.3741 791231.8142 699920.0286 1071181.359 1009749.614 637618.0834 877879.8108 647570.4813 314906.0352 242265.75 683970.4019 50895.12969 981419.6398 783065.2965 692253.328 505380.3122 8424.686994 6868.235886 588852.7807 487437.8712 583542.041 531320.3041 Diethylpyrocarbonate 15543217.32 22182923.86 21505551.95 22068360.26 18699675.96 2810059.779 20247750.88 17217450.9 8002233.054 22065344.88 24702729.57 20825828.1 5446057.7 1862552.038 1965292.852 1904085.914 9375406.84 1763562.817 1915705.21 8610786.03 7994174.351 7369515.332 3655949.787 5355774.464 5883.296766 6161.425153 9503220.117 9433838.471 8893943.774 9106265.973 Diethylpyrocarbonate 2 12387649.98 13707262.02 11900043.2 10673940.32 14343924.1 16432267.51 15094514.06 14884075.67 13921608.26 15122067.96 13469270.23 19088568.28 12795814.82 16476614.25 14688862.79 15676700.19 16746305.77 18991197.69 18764034.39 10304652.9 15321870.52 17134776.86 14200841.8 15106507.64 604823.5144 583009.3393 13062262.28 14495758.69 14813791.83 15533865.29 Diethylpyrocarbonate 3 803325.1198 1312785.095 1169582.532 729678.6264 1509499.776 2911469.343 2026586.638 1282343.751 2550006.747 1184909.05 1046443.403 1525969.796 2492909.149 2343453.723 2262419.304 2253387.343 1695817.188 1697596.658 1429313.576 600247.0269 2083565.445 2040142.983 1474175.314 1549060.162 8104.813802 6633.190593 1744560.696 1582586.752 1369349.127 1137521.365 Difloxacin 99961.53178 144675.0702 117563.5468 60515.46469 203157.8881 101623.7583 371522.7374 229740.1376 81255.33524 244425.931 235002.3744 348118.9753 76578.38624 131122.2194 61638.3816 63663.34688 136889.1843 131796.8293 202117.8043 15491.88364 234002.836 273767.1044 327609.3679 420845.4594 1675.981697 1668.290907 158142.2059 148059.4275 176795.5942 143108.0852 Dihydroshikonofuran 224080.3088 219912.5794 227060.1963 280668.4337 250999.6215 227792.9212 259501.1654 259468.3434 271408.2028 182913.095 131633.3148 160251.9777 244612.7222 179933.2693 266323.2173 221387.8809 138992.9684 135173.2294 113426.0606 29315.27383 170598.4135 165059.1798 151092.4822 191986.2298 35554.64766 30158.34137 175660.4119 177586.0312 185214.5661 140126.5878 Dihydrouridine 907153.9877 1099874.492 897099.5776 731394.5138 836947.6565 882068.7117 980701.1258 924969.5363 969984.3491 891286.1472 929436.8002 747560.6728 925457.9805 955617.6627 951785.7031 977904.444 908115.3005 859518.1882 832309.0477 619601.0083 933165.4295 919442.4492 695532.7173 871187.0427 2989.934277 2999.068412 741641.1066 801827.9733 814907.6026 828960.1504 Dimethyl disulfide 1080511.643 1479849.506 1494984.905 244158.1542 20083.62585 16971.18433 13160.83595 9122.667863 1403308.211 1258635.407 256067.2386 649964.8549 10779.76853 17974.97846 16419.36037 12304.62867 99390.19056 550687.8154 122084.4355 282349.7945 7549.542005 16862.32677 26931.46956 27781.55827 1031.472366 1042.651405 344728.0131 339879.7178 341552.9271 324929.8184 dimethylformamide 38644740.34 44890880.1 51754130.49 35064330.31 48974065.46 44037827.66 39986615.77 34026611.03 49246416.12 53718104.14 43395314.14 32221397.44 35877056.71 36978994.31 34176460.27 35480367.7 27433014.56 32082181.22 29943124.73 24954395.56 31338699.9 31613960.59 31107026.73 39362375.91 1083487.456 954604.1496 33115681.49 32823272.43 32741941.08 32310692.1 Dinitolmide 4855419.438 6240548.273 7463450.686 11262821.53 5323983.591 6173463.824 5133763.746 5098187.887 7545071.988 8245668.747 5061465.363 3777686.422 4235723.005 5514792.522 4347877.394 5882330.514 3258855.503 4733394.981 3475520.937 3189898.831 4226321.351 4392944.601 5693653.13 7554110 1821.468622 1829.810075 5101695.236 5274154.918 5337212.743 5075429.917 Diosgenin 22200.78329 19443.61605 48852.06173 223534.5458 206331.8786 224706.9869 109909.5308 243680.4248 48149.40308 14457.99704 12375.21542 32776.47822 127556.5102 109694.6291 148296.1121 121248.5615 41744.9495 15251.84042 26872.39003 18737.30962 174555.5243 314229.6907 138673.9794 137058.1043 5542.267036 4870.579202 102178.5905 122647.1894 116641.9266 79490.96306 "DL-2,6-Diaminopimelic acid" 1133668.242 2495432.308 593565.2963 1510664.019 622105.6722 241015.7407 160055.0311 76500.05875 1782288.227 1889094.697 726161.7177 1034315.972 444994.7358 248404.8255 142130.3844 254045.0778 158569.2211 296376.0553 182800.485 639658.586 569392.3391 543603.3694 394845.2549 534768.2844 1999.277396 2127.506224 560463.4722 581379.6697 552795.4618 518826.7913 "DL-2,6-Diaminopimelic acid 2" 1076878.778 1859868.421 2092235.71 1365113.112 1169229.831 1144969.87 1630047.301 1349916.338 1708394.468 1666449.034 1157513.818 726410.4631 950921.0011 874029.2611 830319.3981 1253714.044 1058845.243 1115989.399 740083.2341 1600492.035 705556.4752 666931.5277 862640.0294 1360309.11 6941.250589 6546.26496 1098060.127 892121.2936 884361.0461 982020.9262 DL-3-Hydroxykyunrenine 328699.518 611814.6491 565055.1225 546909.9317 588841.8925 900506.549 946556.1727 655265.4048 715182.3186 602774.6789 619315.7124 592044.0468 796729.5816 623323.618 747381.7935 533478.6311 790104.3888 785458.6014 1073071.251 272010.9184 853388.1637 720076.1582 488898.85 529947.7363 5405.353968 5281.943146 629033.1807 562135.8636 547212.0632 511417.4944 dl-3-Indolelactic acid 10561336.47 17670200.06 16244890.09 9759896.611 10268243.6 3934347.469 6889956.424 6275260.404 11159829.02 9449462.929 8336423.834 5349612.508 5387533.635 5046239.18 5440275.44 5797356.937 3612458.344 4805181.085 4872810.763 3452441.796 3635594.104 5158586.748 5242213.331 7290916.919 1186.142502 1148.231481 6565919.674 6959372.178 7158869.824 7115745.329 DL-Arginine 641115917.1 913429614 874341538.2 584413681 730075004.5 807629453.6 825832525.9 730333775.5 961454425 870696810.8 672359234.5 375178616.7 582448690.1 598775645.7 574449476.1 607516015.3 482775275.9 469152873.9 425983269 648006328 408866200.3 648190867.7 454508673.3 669750767.3 15311.38783 120127.564 566541525 556935424.9 544793083.6 528384995.4 DL-Arginine 2 47400295.42 57658440.56 64442562.61 38479101.18 46736880.35 59053152.3 62410342.58 55321351.13 68257947.17 62555656.58 45267416.71 22118675.04 38206363.69 49069787.02 46275920.8 46756101.76 38998049.3 33452480.37 33680359.47 45856511.53 29380555.36 52592261.54 37434584.81 50065651.51 34711.98456 22085.44779 36689878.92 42159525.4 43586290.93 44897867.81 DL-Arginine 3 4509263.181 6254799.214 5771002.144 959640.501 1867298.878 4648939.562 5894925.345 4144318.953 1882335.258 6199667.584 1797079.124 1418564.477 3611202.13 1762064.293 1679471.849 3728208.239 1424819.485 1392310.168 1462401.621 6431222.931 3167792.346 2698908.21 3443494.164 2085901.313 106708.0857 14873.0215 4554224.935 3440724.05 2894075.411 4236320.985 DL-Arginine 4 4509263.181 6254799.214 6692316.108 959640.501 1867298.878 4648939.562 2018253.024 4144318.953 1882335.258 6199667.584 1797079.124 2249393.929 3611202.13 1762064.293 1679471.849 5875032.361 1424819.485 4609093.048 1462401.621 6431222.931 3167792.346 1311702.231 3594543.961 6435676.79 102566.6454 102762.0452 4554224.935 3440724.05 2894075.411 4236320.985 DL-Arginine 5 494714.43 390066.217 310234.1552 214116.7793 235468.1292 604693.1737 434657.775 337249.8021 332772.2548 333499.8793 580602.8194 384377.5675 846530.1207 663759.5958 545755.069 1075818.482 225853.0676 439563.2325 482663.3206 609959.5401 558826.1364 676104.6634 481921.442 1394974.517 3624.985681 3669.774651 499865.2076 262638.5434 531673.7244 481603.0972 DL-Cerulenin 426308.3948 629712.2685 372209.2153 452493.1252 410125.834 413493.6304 477047.2322 410352.1072 442655.0094 422557.3621 499110.4717 416780.1075 377975.9741 473709.7495 398500.5699 458870.5193 376046.1942 429835.5632 396352.5751 186190.1475 353454.6765 418558.8436 316137.6844 471391.3182 2337.395418 2358.038186 385603.2571 357836.5651 368295.7922 364432.3874 DL-Cerulenin 2 337272.6321 480586.78 268424.2221 305458.2379 306926.5299 319063.4068 302649.4056 279994.491 315063.5956 325867.446 358121.472 326450.3412 273198.4677 361645.9178 313430.3032 300938.8973 340009.2415 316512.8938 325508.431 157376.7124 256182.3692 368677.7021 312821.143 402769.4633 1296.265887 1361.503789 273699.3053 298216.8413 294566.2069 303640.2355 DL-Citrulline 23058254.47 37533182.7 33140114.91 24597020.75 27271334.44 28669205.66 33072092.37 26345392.06 37074533.74 37680087.25 33676790.35 21151335.43 25910112.75 25223888.96 31312135.33 30565338.88 24513346.03 26745642.68 23605845.23 11490736.02 26476597.04 25621008.82 24409578.39 26024885.39 3147.559155 2860.740854 20505674.6 22281984.45 23116002.62 23651566.04 DL-decyline 13414.03797 35875.82944 23075.55707 29583.8178 15906.53918 14192.30452 16485.90431 30628.02699 23139.65538 31888.51574 24430.71414 37186.17736 32330.06686 37239.46681 28385.67181 18808.47892 17589.2286 18175.55545 330241.5496 24646.92082 49758.38218 29338.89533 14382.17141 22275.95398 5723.196072 4724.909975 27691.83879 30480.65192 28654.90592 38706.51478 DL-Dipalmitoylphosphatidylcholine 3522238.187 2990604.464 4221778.373 5962582.425 4169280.295 3543091.779 4185137.747 4048053.224 3525519.929 3216336.347 3351121.61 3824450.997 4120546.431 3832277.921 3089251.766 3356006.476 2945094.684 2556281.417 3091449.055 1647371.716 3448149.586 3515768.454 4252462.821 3230307.492 5456.110739 28065.49391 3539483.757 3173130.06 2975008.944 3213780.445 DL-Glutamic acid 1843162.569 2229010.77 2803512.73 2191165.609 2622842.795 3142341.304 2968066.504 1814302.265 3218001.148 3014206.989 2603247.124 2496374.011 2649169.289 2811808.021 2718193.454 3042506.809 2751593.498 2555141.661 2458182.391 764818.1419 2774118.751 3172984.845 2814216.217 4000248.564 3870.505711 3875.083872 2122772.648 2251670.584 2193021.207 2179953.604 DL-Glutamine 586983.075 790695.677 670162.7924 691821.9951 703779.5192 855874.8751 1502610.957 809414.8158 832358.7978 784848.0534 978830.6853 797972.115 934566.3065 541527.5626 1007245.074 837176.3302 934329.2091 1043002.756 1106700.022 468077.9476 977182.9535 986337.5737 774314.2369 961229.8489 2895.706489 2814.440167 648108.9364 777601.4213 660149.6405 704471.7313 DL-Lactic Acid 61055699.04 103990330.9 65838414.85 92000585.56 63656205.88 68108506.51 62825556.84 68230147.74 71634254.26 68613919.32 68414773.11 70569010.32 62354874.41 71139648.66 62950219.65 110173128.5 67721921.24 67526957.29 77891641.92 43961631.88 66430719.29 70340042.69 69020058.38 72902554.56 6482107.275 6298226.063 71541930.69 73316716.5 80744007.04 72870036.87 DL-Lactic Acid 2 299310.9715 244148.9573 258317.1691 132139.3379 363633.6383 433320.5781 358819.7032 365563.528 238045.6858 301330.2658 165795.4138 256682.0342 316260.8861 422640.7489 338598.431 357693.3013 399950.9004 504483.2982 491749.8052 200882.873 342720.4928 211471.0598 292703.7612 319292.8653 20198.62402 20101.6791 390480.3181 387819.6054 345647.0491 387398.0812 DL-Lactic Acid 3 58771750.65 64264105.07 80837358.1 72475246.17 71224102.9 73721312.58 71275501.41 72298122.51 63928871.9 73341869.77 69518363.63 81210892.51 61865719.06 74559942.97 70119483.35 71496912.76 71164435.25 78536698.84 80240813.63 26357538.81 68288868 79649751.9 66478900.29 70755619.48 5884138.942 5880401.54 56365622.8 63962382.79 65208045.03 71790710.64 DL-Lactic Acid 4 65242073.65 125984920.7 150723334.6 70281104.22 90219776.44 69855280.62 94187369.81 78728775.56 121265877 129048801.3 140274595.5 87427071.57 61325681.63 65315504.85 77124327.07 74055074.66 82255203.98 88117564.18 83271942.9 49447022.99 61537474.86 72449158.74 59840372.77 60615580.77 11317.19133 10352.4948 59392473.57 59573433.25 73609162.19 69549895.51 DL-Lysine 2 475164463.3 636235710.9 657459671.3 513047596.9 655888923.5 637994746.1 611507643.6 624340256 607247565.4 576825152.8 524787348.5 339580096.3 410146835.5 462288704.6 401669002.8 400306887.6 272567569 286214126.7 265692710.9 401249598.8 389260204 391379662.9 335613286.9 411627642.5 185047.2097 540631.2766 396416686.2 399925293.6 394497795 388437073.7 DL-Lysine 3 272488.7137 901084.0007 697024.4132 490345.9768 478116.5468 569041.7474 783793.365 494533.6971 386439.7342 623819.4148 777134.8831 1092022.037 1108081.655 606042.2778 973003.2425 858698.3736 652052.7954 751800.0411 384642.576 352173.5978 763286.2228 868804.4163 652157.5849 1002716.019 5263.189482 5075.251291 811396.1158 884290.6647 888415.7213 802482.3353 DL-Lysine 4 139281.1289 274367.5824 212191.4019 85642.34903 278222.4127 597008.7895 520798.5441 256793.375 316308.615 249979.7749 236609.6731 388810.3944 468982.1966 460374.2523 479216.5598 399057.0407 333297.3449 366384.6119 379954.0383 104389.7756 552879.3967 642347.9265 464720.5711 578228.8752 3003.24574 3029.908114 321947.3106 310536.7437 310706.9002 269982.5873 DL-Lysine 5 2131452.616 2808933.525 3004785.769 2342219.91 2749587.766 2978461.411 2813145.068 3062015.438 2927141.559 2741683.054 2345347.493 1403077.202 1780585.643 2391718.231 1960793.474 1884757.8 1278639.234 1208027.74 1156667.331 2166744.598 1934381.378 1943937.595 1878371.025 2062889.18 2484.863823 2491.269429 1705575.123 1934643.564 2050237.422 2171739.799 DL-Lysine 6 34005289.97 53650034.94 49546453.9 29545116.3 57527774.15 115574835 78760022 50872430.24 93569558.31 47338339.52 40017920.09 55491535.24 96830580.92 93780398.69 85994502.91 85708748.5 66722827.11 69048464.25 55322084.71 25124937.81 78743882.35 79535103.64 57934774.91 61627126.59 12099.17471 20809.6492 65506248.17 60550227.52 55261870.22 49905517.02 DL-Ornithine 1399512.278 2100875.866 1687255.182 1154812.998 1377568.742 1579453.281 1684441.001 1303929.414 1723359.212 1878240.27 1478001.883 1003899.612 1281733.964 1161412.201 1379725.901 1394178.179 1129824.677 1331155 1097061.248 557240.7692 1283000.536 1275452.362 1136499.291 1247453.366 10385.84834 9219.786852 1221146.422 1110106.339 991318.1771 1136581.838 DL-Phenylalanine 370948.5712 336710.0433 462686.5256 661525.2965 438655.484 305567.1755 373580.292 249389.3792 473869.0936 565151.057 327823.7152 294426.1537 289241.2456 296521.4714 283003.6847 338016.9681 234981.857 270320.1666 228462.1609 446308.7965 304827.4918 338132.3945 1578733.43 533391.0648 1117.164201 1072.470104 339171.9563 350158.1209 370174.7204 401919.0292 DL-Stachydrine 670562.2514 704311.1904 1080799.159 441585.6509 902062.223 533426.0096 789999.4625 365089.2526 1069897.427 772993.1098 613515.3263 363391.2939 801555.511 558459.0848 741840.6345 625870.5499 665518.9728 607891.7989 604494.0927 44566.37565 420179.3844 421247.2478 517935.4889 655355.4517 38724.18202 39314.11532 506053.7915 508963.6693 469042.2456 491985.386 DL-Tryptophan 835745.0546 495304.4048 387562.997 507307.6957 459062.5922 338394.2442 350150.3315 524258.3648 602012.6522 232029.3838 638295.8113 517322.2028 223266.7338 684990.104 453151.1552 290992.4581 357361.9985 378805.6955 298573.4894 151287.5838 553298.9925 351722.3092 203620.7445 242244.875 4792.964665 3956.937045 412885.1605 402690.571 419821.3107 430287.9389 DL-Tryptophan 2 253048.255 261878.3907 176312.9117 334121.5864 250583.3184 146402.609 146158.7968 212681.9942 314590.1975 191716.8145 261908.4157 309934.3635 228434.835 237976.189 192188.3386 81866.04411 195622.6107 136273.6788 222886.8706 58309.58111 273322.5402 161165.7128 207938.7564 190776.3208 2189.39846 1916.094651 180682.2741 189667.061 177440.9216 180841.1005 DL-Tryptophan 3 3101723.004 4833212.569 3958509.923 5639631.445 5724657.327 12368494.73 8094009.303 10466594.61 5483586.33 4560057.329 4562326.409 7301139.613 9500938.601 12123832.13 15120623.41 10679368.8 8699955.895 9761716.592 8426401.251 3812073.644 9918064.714 11461846.15 10300899.4 8506775.468 10078.39964 10365.03266 7399506.882 7142666.184 7219221.192 7737585.859 DL-Tryptophan 4 1930921.988 2431841.813 2822240.948 4760597.002 4039405.468 5277039.041 3876401.654 5264370.273 2518419.066 2541847.088 2649436.413 3048171.216 4956363.181 5521924.078 6528541.009 5652745.23 3289960.276 3746127.843 3974697.84 4110153.553 5233911.051 5658702.844 28515665.67 5752494.172 1978.922588 1993.166419 4071737.179 3987966.708 4320707.501 4825909.375 DL-Tryptophan 5 932354.733 1382020.834 1512244.126 2715960.954 2626198.538 3739636.993 2704331.767 4413445.933 1396849.424 1435560.181 1527192.221 1684025.898 2530551.149 3338326.294 3508077.152 2854008.563 1540486.226 1793789.358 1857126.127 2060753.416 2594754.357 4003922.784 2257706.469 2742359.529 12512.79929 13016.81085 1602174.593 1923334.159 1926483.228 2095201.278 Docosapentaenoic acid 274217.4193 470915.2863 370790.1909 217896.5791 217602.9332 123554.1199 188150.5498 172360.3482 424063.092 316031.0687 510883.3822 295957.0789 238001.8359 60342.49156 118877.7563 85678.19485 138488.9663 361177.4331 196316.6162 77519.52741 116494.1397 104128.0111 67858.51965 113868.0295 12187.60802 14618.74156 200822.5919 155242.1951 177341.7856 164065.9586 Docosapentaenoic acid 2 1455044.292 1532055.035 1496289.13 989246.0125 841503.4548 539075.6911 980661.3696 758178.5641 924998.9814 1122683.019 1288113.664 1487809.78 967975.5692 502873.1606 720996.5106 436820.1752 670462.542 864005.0912 969771.6461 605385.6374 674670.4305 555335.9179 664303.2484 702087.2348 5602.800612 5979.889359 923882.5241 897816.7929 987807.2228 1220206.737 Dodecanedioic acid 3 416683.6765 196735.8961 768413.3752 694619.1252 217816.6812 201072.9846 246010.7949 152561.7177 189312.7449 331312.6842 80978.27664 372707.5374 134970.093 95565.80859 122945.9028 222070.187 90193.49267 132928.4585 109341.5608 66732.88067 135652.963 202736.0303 186022.1986 298054.4207 4020.419675 5959.752663 154074.8853 160919.6485 166247.4699 169164.9661 Dodecanedioic acid 4 416683.6765 539811.775 768413.3752 694619.1252 609279.0017 459945.2259 621337.4891 616648.7449 313946.1415 331312.6842 472577.6531 372707.5374 633048.3948 479239.2344 442864.0704 419696.104 344894.2156 270964.7632 445573.4428 129878.6215 329441.2626 333024.0895 326965.9764 388538.4641 37048.61315 39919.26952 337171.07 372930.4702 362973.4397 567925.4111 Dopastin 189178.3076 264456.6699 316079.3373 336496.5035 222938.3861 174472.7429 89579.59974 145677.6319 311370.5944 318337.5087 165101.1298 94443.04398 111315.7784 133928.5022 96554.31019 132278.4677 82801.8418 117866.4218 88227.1472 112440.4775 61082.21315 61664.72237 112121.0714 164853.2531 10367.24094 5038.562956 152430.7176 145246.2 131418.4408 136364.0511 "DORZOLAMIDE, (+)-(TRANS)-" 254634.3621 276760.6507 283355.8283 375771.9919 120986.7741 193513.5791 172561.8585 132575.1515 379943.8816 307661.1463 175798.72 114671.7234 179232.3427 106669.4977 154759.308 135485.1183 96829.84482 173592.3644 129026.6637 153176.3473 142079.9171 76526.60446 15504.38767 183292.6499 2668.873563 4012.339926 62884.84476 92349.66951 67971.16683 76661.91722 dribendazole 133242.0447 220534.0249 93955.49729 114651.5978 130592.146 20300.67537 19904.79045 18778.18194 281388.6663 458575.8778 480688.0584 86381.94014 35171.67903 20842.91541 19624.16453 18636.27675 18293.17483 19004.76653 20092.03433 114465.8693 183019.0256 190218.0783 84531.35561 353293.9458 12441.75687 14298.85682 94220.42793 105755.7736 84873.49804 92235.10501 Drospirenone 331119.0005 324076.2881 80840.14843 76896.71738 368936.0636 78295.95441 94631.49545 77504.38778 348514.6725 256462.7975 447782.1863 604571.5839 247044.8947 78218.56123 76204.09885 76229.08982 81396.02294 75682.47403 83219.66258 196974.6601 281628.0218 180329.1053 93496.58731 192603.6622 13994.69639 16128.83196 236878.1657 225415.2642 252130.3773 144061.1827 Ecdysone 113637.5564 134291.7674 129669.1246 125497.9058 135328.0744 148335.7775 143062.4304 173764.0371 121578.5938 116686.2253 123586.8052 112498.7608 126999.2462 120628.4655 140678.4179 163299.8848 109531.624 114764.3011 122008.7519 58534.25523 128979.1542 138266.4235 134385.017 148049.4869 1228.354392 1209.097253 105256.4897 124422.3345 125478.3822 125036.5657 "eicosa-11,14-dienoic acid" 1813800.242 3163136.12 1036065.117 3067178.889 5911894.212 3110746.011 7265743.6 4311096.342 1635625.332 1033502.436 1963900.208 2518580.79 6422033.648 4013452.675 3060781.194 2624657.28 1226192.004 670308.0597 3270216.582 389621.5638 3603769.799 5109253.667 2777181.698 5577689.021 132643.696 126632.1374 2946564.638 3031675.736 3082687.918 3213829.717 elasnin 61609573.19 56638984.74 54480147.67 5258761.378 367511.6164 1154164.678 123435.2459 417651.9241 50677395.52 56757903.28 14904.72173 45713727.13 110944.356 65738.79302 245472.6003 428009.9223 31576173.89 52034193.48 26037.1375 25231175.39 825397.2837 166485.2169 224551.7862 300451.2356 8722.115029 11040.60318 170322.02 176075.7978 166543.2853 156765.0547 elasnin 2 35837.84011 49098.18117 51651.72349 156987.7895 142315.5835 97176.47146 64326.0968 247245.4674 43702.678 85313.06989 204557.3714 63987.44404 201048.5008 82830.59652 72682.53444 100721.7786 37662.72057 64618.33629 50021.70699 128475.3682 141407.7017 108975.8181 101308.6925 71824.81612 38891.80208 26375.03794 145744.6231 106531.4054 127008.1626 166850.8978 Eldecalcitol 351525.1117 367975.2937 374830.3804 687919.6796 473609.0907 536991.4782 472560.1323 594498.4603 362426.4286 395253.5262 447084.5565 419789.5171 518144.0194 503480.1281 561767.1716 531672.0184 509458.6702 459073.3988 491342.6676 230614.7634 481602.1485 452398.7239 408693.0434 403461.954 6703.528058 8073.916544 400848.2922 407109.6935 448333.4784 496666.9686 eln484228 8342229.667 8727296.343 6804198.79 8586761.899 9228569.449 9127994.528 9158468.224 9241653.043 10158872.74 10134744.54 8248356.512 8269034.102 8519882.941 8719037.001 8900613.653 9194957.525 8692269.677 9260007.036 9016982.861 8613005.417 8476872.196 8661694.832 7021274.651 9297172.832 13388.69955 13530.01093 6864646.606 7238227.898 7344484.779 7696719.131 Embelin 1550045.528 2552231.775 1299925.726 2870331.851 1733307.563 1600501.996 2162149.92 3831609.744 1586876.267 1802750.217 2392208.682 2528926.842 3388854.871 1744016.33 1992291.494 2544885.133 3872952.316 2493607.676 1498340.555 1786236.475 2526448.961 2168693.277 1819714.387 1475085.383 185948.0066 186900.0055 951158.6321 986590.8238 1016948.796 1022916.979 ent-Pellotine 158681.9545 140246.5942 282677.7755 139731.6219 28299.05852 53384.57428 52806.59339 50239.61475 263898.7922 112123.8519 81049.07168 62700.71245 44207.9333 11922.07902 48214.45356 39507.71798 46309.97185 61737.75221 42546.69621 17360.73657 42725.09391 36675.20666 29603.68264 34128.31748 3668.108459 3109.014553 47955.91595 47432.85134 58434.57584 52611.97707 ENU 682270.4246 915922.9 939495.8145 1801719.942 481236.3313 653134.141 768192.0548 614833.3037 533987.4125 506241.481 595642.8968 561753.8597 1130717.176 742180.2551 902958.4453 642491.5878 613211.3213 600288.3132 673738.4614 329354.1418 660684.2374 524799.491 462757.6655 448568.1145 2001.96325 2130.364342 620992.2774 605929.4075 582439.4047 649335.3564 episteryl oleate 36425.95521 97752.22849 56587.71982 25725.29989 17388.42812 9476.290121 18792.13754 20037.6987 37573.59676 29280.63546 31012.57866 15527.4106 5277.633714 22233.11126 15690.67324 27502.2756 17982.61393 26570.50073 41972.37634 8134.991926 13311.84686 27133.31203 4437.94987 23191.6118 622.1911066 565.4893585 21712.40195 20937.49368 20089.68579 29459.78663 epsilon-Caprolactone 951607.2345 1470500.402 1992469.005 357713.4513 634280.9564 164339.8439 614008.0801 241525.9595 1231515.105 783502.4806 561412.9281 305129.686 272221.3225 168116.0623 231502.6586 180358.2012 222603.7713 401405.4869 368491.0577 161030.5448 106913.3804 166913.6435 164601.4726 153050.0631 3537.112429 2920.140702 437352.3607 399529.9618 429148.5729 386296.1866 ES9990000 658825.1978 691719.3289 1125787.273 1017524.556 1990508.257 2496222.035 2312872.549 2484986.835 863836.8703 687290.9583 655302.4165 590911.4589 2043000.78 1668616.645 2158903.082 2533480.062 428537.9824 514128.3326 512989.9114 226053.1383 1838501.046 1937659.58 1441153.778 2441402.46 8941.188786 13198.21297 1210145.689 1260048.122 1287370.955 1276810.235 Ethanoic anhydride 12387649.98 13707262.02 11900043.2 10673940.32 14343924.1 16432267.51 15094514.06 14884075.67 13921608.26 15122067.96 13469270.23 19088568.28 12795814.82 16476614.25 14688862.79 15676700.19 16746305.77 18991197.69 18764034.39 10304652.9 15321870.52 17134776.86 14200841.8 15106507.64 679577.7754 640767.965 13062262.28 14495758.69 14813791.83 15533865.29 ethyl 2-nitro-3-(4-nitrophenyl)acrylate 1540870.044 1928883.514 2389096.257 1575754.117 1717795.755 1851961.296 1798938.338 1523936.478 1900702.402 1770293.137 1301425.676 1187197.513 1350907.317 1496456.054 1355804.461 1388563.794 1018985.583 1090398.678 1198249.867 1940152.287 1318184.239 1287074.693 968698.8288 1252789.901 3332.404148 3261.972344 1336637.807 1411569.543 1404675.047 1442695.261 Ethyl acetate 1301595.214 1713896.323 1358500.762 1858405.802 1405301.297 1810211.478 2542185.758 2002399.389 962026.6546 1000296.221 1435558.458 1161461.346 1312791.131 1363560.009 1598407.688 1360117.454 1122737.653 1097999.646 1318761.344 1259057.929 1075709.754 1221192.136 800742.4122 1053026.223 1977.536057 1918.584478 1293848.216 1148768.242 1217044.198 1142563.105 ethyl argininate 391522.9448 495958.4804 375760.9274 463650.578 489726.0476 496280.5722 436729.4354 467357.4926 454055.1137 260857.7488 472231.1884 329341.5814 463266.7923 430828.6882 336334.54 416153.7619 291505.8569 297032.6773 244948.3081 293823.3483 348433.5522 356248.1735 317500.5726 421854.7493 3158.82721 3138.75403 334410.9895 392023.9759 333004.3634 359155.0231 Ethyl linolenate 105822.5393 341619.3253 217341.6313 277311.8679 119159.5724 47512.52065 43290.45034 60209.63013 113752.9673 313337.6023 215981.0382 299078.7465 80960.52693 47811.2395 65948.40713 58355.36361 49124.12855 44293.52039 57827.26117 53039.75965 72572.5898 52116.82575 58301.4154 81843.54905 41873.45464 50194.8366 52760.84124 59833.26521 63176.34289 58956.82259 Ethyl maltol 1960366.049 1671835.215 1615931.299 1139830.281 2684517.564 1599834.636 1776226.132 3778250.497 1306753.796 2398509.569 3344941.345 1513834.162 1301740.139 1642692.816 1289275.613 1108290.25 1554939.079 1383095.848 906411.3728 548090.579 1840034.422 1235886.632 859296.7771 842973.5015 1263.855381 1238.644921 1333884.422 1401432.072 1486518.1 1466439.386 Ethylparaben 676726.8625 1598013.765 1752712.411 1265997.637 1022729.314 474613.097 814743.5779 472130.615 1369621.701 1344684.254 784349.8431 493943.3087 497170.5961 416440.1882 549603.0437 738078.003 395802.6464 643380.3381 522151.4023 380968.7168 454118.4888 580896.5733 799093.6361 972813.1899 2381.417318 3286.901943 698385.0747 736336.0373 745173.0516 720534.4263 FB1 170092.261 165359.8393 206511.3962 226840.0064 153017.3544 143531.0661 124526.3523 157433.6184 187137.835 117652.8905 170876.0349 172024.1494 121039.6721 137627.3773 133577.3238 95969.22111 161284.2236 150702.6526 165598.4453 47156.23306 107236.8242 20455.04628 2804.147774 4155.245615 6511.156777 801.97887 59048.47126 58352.11265 58759.45282 67151.02271 FB9500000 718369.1046 872918.0648 1200570.523 1073594.253 1116574.933 505417.9648 759280.7896 649199.9637 1100644.148 1188095.313 782059.9402 372566.5421 364743.7296 534624.5121 421129.0135 1013449.035 248492.5903 381443.0124 321450.2263 195743.2914 615704.22 762010.8389 717872.8641 1911564.581 1114.806681 1097.329651 627851.8773 644599.6516 666852.6671 644176.0024 fenamole 1180122.773 1379581.884 1136869.051 1205913.978 918154.6384 775614.4068 1099846.772 1005890.736 815534.5405 987040.9847 949885.3707 901191.5963 831519.1792 745919.9664 781486.5321 682818.7241 765602.3444 766589.9815 877949.682 1054540.356 730636.2384 704326.6559 652027.7996 813561.4539 4558.774687 4547.116247 850113.6241 852415.8207 863670.697 863717.7597 Ferulic acid 4-sulfate 1462810.986 4341656.818 7162532.363 2337228.463 2690253.964 2164880.512 4318825.411 1561516.49 3695520.367 4172653.186 1076146.761 142562.5997 1398050.386 710970.6871 1110168.848 3622490.481 317097.7103 1011342.795 493568.5151 326199.8962 2396156.731 2727942.159 2951635.115 6826485.255 2865.261734 2748.211868 2193508.525 2259107.564 2398855.274 2433630.966 FG7175000 133531.7338 246512.5579 237294.7902 192396.4864 330069.7675 154575.2676 133041.0779 166306.809 165604.3683 211003.2937 178270.1086 138968.6357 268543.6997 177262.4491 199867.8793 180002.6987 52490.71133 82952.46428 81208.45302 95362.0377 262993.4272 256626.9507 266644.3747 424839.4179 1395.088165 1334.47947 210304.7271 213182.293 210732.8547 207434.2254 fMet 2083354.115 2426664.306 2429442.924 1126446.962 1312667.136 1014906.212 2117108.774 1341063.046 1730849.184 1591109.676 1164822.972 1336615.011 864210.5712 1658937.143 1432871.565 936466.488 921104.4411 1386223.007 1282128.73 865235.6688 1104384.968 1163077.97 994411.8027 1399430.892 1416.693916 1374.46139 1195932.922 1251114.325 1322328.685 1269204.651 fMet 2 1961005.311 2005969.176 2065677.561 787267.0614 661379.8022 659257.0973 727257.4194 657076.4027 2043819.623 1112820.939 573856.8541 1031384.256 451147.2809 629333.0916 502791.9618 388638.0259 535229.9085 733621.0839 721925.5029 472471.3104 485047.1191 449578.6709 315334.888 459007.5452 1556.940384 1410.11483 721945.6736 737692.5836 665695.5685 656692.6308 Formiminoglutamic Acid 60688.85839 28540.20047 65234.94381 97699.89126 106010.4746 241664.9596 182521.5822 69148.54693 35656.55943 51958.28191 31718.66715 27126.7233 102040.4667 204861.8096 238648.9262 94092.59341 24556.8989 56242.87335 62741.26282 23755.17253 156670.2148 141739.9472 160107.7986 270196.418 1664.000026 1792.213434 111758.7905 113198.2489 100482.9016 93995.50181 Formiminoglutamic Acid 2 363358.1838 625955.8263 620727.6584 703426.1446 675030.2475 998322.5628 707911.5298 644063.0521 748901.8259 881487.4104 598700.5516 564876.8561 575638.3023 803084.0404 636687.5951 871091.3788 566416.8356 661267.1482 422103.4618 56097.6689 653045.7556 698446.3357 683907.4116 1075291.426 6710.810837 6514.789377 660039.467 525255.4997 605131.9734 423698.8151 fosfestrol 113805.7965 136402.7078 156181.9615 292140.1088 143577.7063 230880.2379 126958.4882 127062.0265 142943.9998 133571.7 109560.494 88994.50597 107861.0451 123255.4831 122959.1118 141471.9582 110392.4793 120709.1507 82637.20894 110322.9945 91701.79116 90748.38539 105262.7439 155341.5771 3921.432032 3418.213389 83666.2629 107055.3317 84197.83849 98535.76496 FRAX597 29063.93887 68035.39924 71892.56193 55397.40453 139845.9622 204867.216 140655.0243 63706.55252 160487.8889 96969.62928 42863.81421 150984.4459 186356.3546 232319.3809 206465.6834 243350.3449 128140.0209 142223.7446 95450.19084 47771.73444 178369.2118 174092.8091 26097.08471 142429.4473 950.6035984 893.3846699 109346.4595 133378.6557 123499.0959 90024.0777 frescolat ML 107023.7144 100720.2631 152393.1813 177174.99 98270.91777 107166.1256 129039.7983 130153.596 72636.04156 66594.54161 70729.90688 76885.22118 94061.84052 90836.87516 109169.1946 69290.9164 63552.80013 64446.41641 84356.37124 61492.05447 77823.96965 102152.3828 80106.77878 71586.11989 23820.5082 25724.36593 86914.49655 93029.05012 94453.18254 94204.68832 Fructose 1-phosphate 805602.427 674876.7691 133248.4692 404046.3038 61843.2156 456287.7164 324383.1075 601339.2233 853144.8492 192887.3355 430717.3308 185993.2175 56991.96142 381817.9714 318449.117 290486.2056 320529.6652 353027.5017 357111.8833 215008.6716 62559.95459 46548.07082 52190.09804 71733.97518 3802.45408 3625.329896 247446.9988 265564.4622 264176.8921 281375.2145 Fructoselysine 30961144.76 53624109.62 46794132.78 24949928.4 53224505.33 118766087.6 84640483.82 49851695.08 79096467.12 49971629.23 43306377.29 65186913.85 95206422.54 102709633.4 100613919.8 91210197.01 71253508.42 81129847.66 72269374.9 24503929.77 97076095.36 107575966.1 75401550.17 92122531.28 51192.36778 23851.63837 59024875.51 60541618.82 60397443.6 59611881.1 Fructoselysine 2 2461794.897 5240919.353 4797056.402 2472466.25 3701398.192 5974700.008 7015735.71 3494103.771 4146378.342 4932342.525 3953299.255 6303987.421 6831772.284 5979034.565 5909853.18 5467611.166 4265991.699 4595942.969 3458703.5 1661403.095 7793045.91 7435761.795 7434180.269 9252868.226 7749.050738 3451.665568 5759668.022 5946657.874 5629609.089 5808835.583 Fructoselysine 3 20325089.18 14085492.47 11293391.71 4867908.451 33590368.14 42571784.92 65705069.9 34290720.34 24905960.46 37961252.31 31886450.33 46571359.55 14701228.23 46935497.94 29964557.29 28455825.48 19185286.7 26314905.1 8598463.561 11312816.05 54164019.88 62950918.49 45817051.39 64617145.52 52544.11763 52644.21948 32533433.97 32713731.5 32082965.25 30894000.32 Fructoselysine 4 22097755.34 32715242.78 31881075.88 21741510.3 43510373.47 68442700.56 48762341.69 36870359.84 53239141.99 30959601.82 28360132.26 31673415.3 46765773.11 52714167.83 45143172.26 45410783.13 32738249.89 33446011.84 29829701.24 15677569.99 45457986.54 42125998.9 35976508.71 38777025.77 6083.066312 5269.152458 32055199.32 33335666.98 32305366.07 30530334.31 Fructoselysine 5 8263119.27 9151448.68 8538967.25 4528083.229 10222187.99 19712269.08 19262688.88 9565125.613 12709762.96 11450274.79 9708825.627 13893343.09 16677115.49 16922505.66 18203882.84 15097281.76 10079858.68 15043510.38 13300802.08 6607038.004 20412253.95 25964610.31 18981040.25 25496155.53 52380.44162 8213.584339 10682326.56 11117937.46 11691523.18 12427149.06 Fructoselysine 6 9321464.632 16263565.51 14833953.25 8608435.969 16818090.25 34129991.73 24605518.99 14658157.5 27557609.5 14491060.73 11867734.89 16775340.09 28072050.63 27264891.05 24977291.98 24784396.04 19220732.52 20167574.38 15900190.82 6840084.113 23336138.23 24435242.37 17492839.97 18723694.64 9025.900893 7313.038515 19816996.91 18196091.2 16001974.59 14184635.32 Furfuranol 8032461.788 8903975.822 8076327.145 6732371.132 9388776.931 10459580.89 9910773.07 9374834.105 8632067.214 9789446.307 8972163.491 11381029.73 3033504.756 10435717.91 9412250.822 9706183.313 10065151.05 11124164.71 11931546.74 6838135.255 9548777.236 10500768.86 9005639.407 9200434.659 78473.33709 51270.57382 8664789.713 9206803.004 9326159.014 10179547.25 Gabapentin 187946.0193 630185.6128 133610.878 1023377.437 144209.3154 216002.1081 258836.1928 612914.3135 330286.809 377764.6134 203181.4714 919847.8021 645934.0301 466301.68 160605.5761 321885.2125 428343.2491 170483.5394 238687.8703 180193.7684 831467.9741 231469.8951 256765.6808 118132.0249 4915.458724 6753.84183 238030.0487 232617.2197 258614.9915 218459.0177 galactosylhydroxylysine 881441.1518 1245351.134 1040602.994 951225.7837 819087.0477 636803.2255 829069.1461 808657.0324 814584.5543 842512.5716 875911.8415 580468.7519 557163.3848 667264.2561 721390.7476 478119.9831 519267.8706 472402.7244 429304.0341 490795.9865 452676.9576 501822.8696 416626.6087 393596.603 8518.075678 7679.229989 520555.6646 583116.2037 573898.5397 551708.1108 gamma-Glu-gln 49982501.3 62974356.57 65585290.77 86544542.46 46029248.8 66052675.49 77393306.52 43984273.64 72817208.79 55296802.73 33928360.32 21053153.7 54139708.42 43544746.3 49043928.6 48445020.48 37617526.42 47156144.58 33989310.51 48214801.63 36926032.13 29778670.1 24738796.28 35726629.28 5255.850038 5135.852573 40401716.52 39582433.3 39561662.44 37105167.42 gamma-glutamyltyramine 8440.87886 12213.67037 43471.13915 28668.60414 45708.97269 56772.27606 42484.95875 10893.91494 81518.19595 84778.63523 15201.40196 6870.684024 10390.99539 6388.648305 12506.12063 135245.7489 6602.846483 37840.01342 6888.182933 7346.897736 41156.90781 49714.08767 64032.03717 169437.9926 1486.29795 1499.027744 29308.53629 35885.86783 34889.7043 39064.73884 Ganglioside GD2 (d18:1/12:0) 845305.8669 1087991.58 692184.5092 883200.5776 922593.094 894638.1064 1005068.17 780505.5487 1068884.442 458073.4769 979547.5928 841201.0744 963465.3748 1027234.348 728936.7294 845767.0196 781019.4073 704640.7962 775955.5433 981791.8966 827401.1223 784919.1548 891778.7446 848874.5597 1650.119575 1428.103684 807726.4966 798083.6561 848266.7743 906712.37 GDP-D-glycero-alpha-D-manno-heptose 108292.4204 142065.3332 134885.9585 31227.49126 119913.4455 60668.17654 133007.1981 97707.15045 111186.6289 43191.98572 104021.0108 51883.28161 83182.34268 52354.83831 19661.91986 54046.78031 75382.41137 70950.347 49326.64824 29118.53254 42253.99907 35677.10831 46138.8929 41657.93181 1417.098887 1713.781717 40740.23464 40758.37934 30099.02653 25425.31422 Gemfibrozil 1-O-Î_-Glucuronide 20922.05442 32523.31338 10792.10434 39524.37858 74928.62635 4984.199592 35416.65483 34182.34904 17650.7729 87760.47888 113760.145 361760.3388 5347.02054 28120.87259 7102.163339 16850.83942 9233.142302 3892.913754 3899.101928 3867.893568 90650.09537 58791.13752 35604.07798 11746.07729 8852.612047 6434.197365 22155.5497 20180.82416 30986.61319 34819.59509 Geranyl isovalerate 541821.9779 583651.6948 685148.5436 1430136.493 2089119.285 2951307.883 2428405.576 2681124.048 438217.3219 484569.2564 518777.659 424855.9137 2310145.767 1998760.697 2610408.758 2676393.704 392810.8793 377085.1837 519394.6504 203288.2653 2026391.056 2215106.156 1761079.95 2516372.381 29622.99075 33864.02203 1266509.94 1289090.63 1379407.197 1358258.101 Geranylacetone 460890.324 422860.1066 448061.8977 739036.3651 299106.3064 195503.0108 254605.5104 300451.1036 264827.0717 443887.2447 233812.3539 196251.0809 517376.2808 116821.9832 243966.6857 165678.5783 271583.6545 295781.7587 331605.6423 159334.5926 476431.7945 378845.2856 216317.4048 255552.666 12537.58445 8783.833164 232429.0714 210689.2307 210085.6943 177178.1954 Gingerdione 164761.7706 134829.8226 196066.5652 274704.6395 204463.0176 199518.0157 250047.0622 470413.3137 115040.7366 200206.4397 161999.1519 56280.73619 69651.82065 162296.6399 128000.7635 184677.9497 206929.5929 208167.0381 105780.4157 40597.88291 186214.8615 170784.4363 76972.96027 84270.2674 4058.167328 4328.836233 180131.3402 185126.9443 190626.503 199987.9297 Glu-Lys 1768469.166 2849321.142 3094215.984 2225888.379 2267655.526 2391974.825 2458726.719 2009700.272 2726026.658 2441570.842 1474220.614 817896.7092 1403691.003 1527388.167 1405301.941 1441011.551 771406.4998 1126699.647 796608.9677 1480063.618 1160970.535 1128886.709 993668.6612 1662711.012 5747.925268 4885.321833 1366193.289 1314240.605 1327245.256 1310765.62 glu-ser 49982501.3 62974356.57 65585290.77 86544542.46 46029248.8 66052675.49 77393306.52 43984273.64 72817208.79 55296802.73 33928360.32 21053153.7 54139708.42 43544746.3 49043928.6 48445020.48 37617526.42 47156144.58 33989310.51 48214801.63 36926032.13 29778670.1 24738796.28 35726629.28 5096.064696 4979.715326 40401716.52 39582433.3 39561662.44 37105167.42 glu-ser 2 6526247.994 8470180.956 10102303.77 11255523.21 8497962.455 9886478.738 8563398.591 6164434.826 13203984.49 11729223.01 5704718.549 3999109.904 7448337.873 7596895.578 7815140.692 7965438.179 4748358.679 7235408.277 4459553.842 3627140.605 5878442.094 4343249.043 5395245.639 8295170.606 5659.926364 5494.601032 6207067.426 5742624.978 5999794.906 5471708.579 glu-ser 3 1505191.759 2128297.111 2451589.033 2559354.374 1862396.772 2120954.321 1750308.369 1314063.449 2715983.044 2471351.074 1326994.907 954474.3556 1567345.266 1683317.989 1742457.903 1886879.199 1100070.171 1577535.476 1177505.965 917374.7383 1501109.203 1334137.217 1381181.42 2138355.611 2243.176745 2300.134827 1362772.003 1355754.742 1271224.251 1482209.236 Glucoheptonic Acid 30525969.02 33008059.84 29126925.47 24549225.28 34555664 38221424.12 37148527.89 36088188.26 34071005.64 37039706.65 30852492.65 44636947.69 11456924.85 38545899.98 35694847.32 36567596.18 39482295.48 46031193.69 45534780.54 25183501.54 38762062.12 42498586.04 34295133.57 37524567.34 18817.27967 18595.60047 32246456.34 35298034.9 36025839.84 38529167.61 Glucosamine 15543217.32 22182923.86 21505551.95 22068360.26 18699675.96 2810059.779 20247750.88 17217450.9 8002233.054 22065344.88 24702729.57 20825828.1 5446057.7 1862552.038 1965292.852 1904085.914 9375406.84 1763562.817 1915705.21 8610786.03 7994174.351 7369515.332 3655949.787 5355774.464 5951.461401 6232.812218 9503220.117 9433838.471 8893943.774 9106265.973 Glucosamine 2 413112.7133 692081.4987 654761.7795 469764.7883 386445.5427 335945.1414 489096.8919 451348.0593 691542.8657 675765.9382 479534.0692 331520.126 292513.818 122976.9593 89672.88152 283838.7849 352917.4528 276420.6407 264338.4394 173857.5828 198643.4625 228561.7944 236708.8908 428583.3782 6162.746835 5989.950467 350010.4206 354900.3233 240422.5759 322983.0462 Glucose 1-phosphate 266335018.2 271153169.1 255955933.8 227311757.1 279837105.4 279966173.2 286050599.4 277483289.6 265025803.2 268995845.6 264762590.1 285474882.2 262137451.4 277061867.4 273471171.3 270701074.2 276553757.6 279387677.1 281194003.2 238073729.3 265081779.5 276883741.1 269119600.3 254724820.4 51823.5791 45964.20528 270026365.7 269708626.6 266627840.3 260304162.1 glucosylmannitol 84109.0383 144921.736 150523.0176 287641.7886 71736.50326 426563.45 229129.4774 107118.393 175500.4504 286854.5496 121963.7466 217438.3025 288888.2168 349735.691 331226.2566 482969.3866 278449.577 420915.0681 268613.1835 44582.6313 404896.3182 365921.4864 643841.1365 540356.4084 3678.981362 3294.890549 383277.1504 395140.9027 411527.4918 396047.4974 glutaral 1160187.522 1147638.327 1298758.28 1121342.709 1417508.144 980316.7363 838323.975 1426203.392 1096569.403 1396264.182 1480487.899 1387675.218 868661.7648 928769.7097 1080207.443 981287.184 1036901.028 842201.8931 856945.6241 1279236.534 1282295.486 1200042.104 824945.6054 1128475.448 36380.69553 38623.81268 938684.0908 977906.1196 1048301.267 1020271.814 Glutarylcarnitine 14045497.2 21116254.24 17036388.58 10313038.48 25814058.85 46876227.95 46862258.57 22436124.56 33866247.98 32798145.13 21806500.73 42492869.63 37293833.53 49830906.06 33716063.13 40716520.52 29121211.46 35217618.92 40268293.76 7800048.636 49330666.32 71918838.16 50237508.96 11881296.48 26567.32239 27627.50854 31761333.86 38814174.49 37242986.05 29252024.12 Glutaurine 4631588.758 4844249.116 3927305.584 6198717.41 5192129.832 1890611.808 2109251.426 1931917.197 5183853.505 3434215.061 6617908.608 2499608.258 5571367.763 1464877.662 1542800.155 1874199.728 1336886.603 1840803.179 1641623.922 4722846.494 2634427.191 2317064.952 1946527.293 3629453.459 7137.738174 5660.684194 2902847.469 2812153.228 2835099.793 2714344.135 Glutaurine 2 5848573.124 5820492.321 5015405.077 7750693.816 6321286.279 2333951.91 2668289.661 2504505.2 6564276.639 4515955.411 8895634.877 3318061.539 7239462.445 1915998.157 2079310.453 2527485.128 1845079.729 2451668.335 2195822.098 7434027.677 3748605.183 3420385.171 2841362.075 5879151.322 2512.113387 2526.471712 3461192.922 3713461.938 3856142.782 3947276.594 Gly-Arg 4571523.306 9513090.865 5648108.254 7325514.727 7463869.194 317539.0741 192866.0065 262240.4009 8444459.32 10197460.95 15759491.72 19285181.64 3814413.25 277323.0493 183824.3017 186799.9428 401250.1901 291724.4416 348453.3768 9266685.892 9961800.598 9251507.162 4217283.605 16437675.02 5526.821028 5228.607598 5332955.915 5106873.813 5064404.477 4740364.677 Gly-Arg 2 46296.53536 51013.48057 3117852.486 96515.97694 87670.63215 265701.8114 146139.4895 189337.9342 102391.3407 53718.6783 431856.0605 792412.0306 41430.83417 47128.43404 165731.4861 176462.259 33840.27375 310139.7671 34795.41062 51874.92539 241551.4324 43038.37585 88825.73681 332483.4963 6821.395918 6542.076668 43339.34838 72930.72499 95289.53625 73888.14538 Gly-His 445480.4073 584120.0169 348392.7772 680562.0463 554440.0921 47964.14131 47937.84552 50130.28408 1119649.107 832216.6795 525823.9357 134081.3417 406255.7728 41029.75081 43740.34983 38900.8342 531094.7483 117905.3408 319126.6677 63517.54474 543425.6163 532955.2285 439949.181 381674.0079 4064.928938 3655.678557 316214.7291 332669.5606 294143.3797 265621.7107 Gly-l-pro 1133668.242 2495432.308 3439660.373 1510664.019 622105.6722 250019.5764 271406.3156 195808.3507 1782288.227 1889094.697 726161.7177 1034315.972 444994.7358 248404.8255 142130.3844 254045.0778 158569.2211 296376.0553 182800.485 639658.586 584943.3273 582236.7947 446592.7419 534768.2844 5060.089488 5679.416209 560463.4722 575614.889 552795.4618 518826.7913 Gly-l-pro 2 1753321.228 2162222.274 1751079.814 975202.9026 2056346.851 1568983.204 1735492.336 2169991.732 1740675.525 1705346.222 1875500.774 1676600.222 1748870.288 1738958.851 1782147.428 1855634.04 1414843.251 1384315.155 1240078.085 1487457.231 1437761.366 1934239.724 1251201.728 1779876.45 6195.958441 6017.206994 1529091.544 1424204.943 1358044.148 1395589.178 Gly-Leu 446306.6306 650367.1536 600908.0771 376421.4383 775808.7083 1398046.657 985870.2547 721125.5724 1042991.564 631345.8215 598209.0437 770303.9066 1060169.095 1192508.687 1025040.063 1104192.867 860693.375 844210.8901 755779.4068 354344.5728 1109343.74 1149995.096 947030.3696 967093.9838 2482.942278 2476.750818 680159.607 713839.5332 743488.7537 748462.6519 Gly-Lys 938701.9668 1281792.248 1369279.246 1209505.072 1050096.986 1254618.949 1081588.884 1031908.149 1412338.781 1198030.454 1088141.291 990673.0184 984139.3896 884782.6784 1077583.566 1012102.777 985763.2462 1034147.21 882429.6413 714290.8929 875051.5554 927676.5793 707996.1679 1001074.831 6053.31689 5243.383506 919579.2832 912323.7469 864523.4722 792658.5593 Gly-Ser 219982.82 241939.7114 301675.2518 252240.9656 239581.4618 398115.7215 363337.4237 245205.0185 457050.3567 283915.2289 222246.0392 197230.1142 203608.9129 355722.3049 340627.8679 336786.5164 156384.6578 340386.7082 213041.7155 101121.8062 162491.7792 231049.1473 196800.5239 277171.3438 5793.622107 6053.038687 200862.7424 214038.5505 217619.105 182741.1531 Gly-thr 1908624.423 997976.7289 1275933.5 2240696.905 3184820.175 161668.4214 63283.63174 331418.1708 3014292.087 1815540.528 2942876.005 3316941.694 1129617.986 193921.4254 132586.8581 138661.5952 160122.6957 69925.9446 61602.62935 425882.69 1305744.614 1640693.352 954716.7894 2261134.504 34857.99108 35651.57638 1323361.996 1286625.426 1269691.958 1223084.936 glyceraldehyde 3-phosphate 194379.3824 22619.96641 39542.50721 33878.60483 32152.35625 51006.63085 34106.86454 29572.3313 343997.8345 33008.6745 33167.86179 25792.67828 34122.89773 28545.44303 340344.9248 353815.177 2973921.009 50898.77581 25911.22735 47577.79793 362709.3995 78475.15264 352338.0353 132070.4153 20407.57761 22504.25533 114412.3002 121713.7163 136776.3104 129785.201 Glycerol 3-phosphate 9151431.274 9759348.102 3857684.594 4765151.554 1608127.599 9486521.285 9105325.809 12644947.9 10534502.1 5583884.672 10680072 8163201.762 1830940.074 6465844.483 6433637.973 6808414.149 7584594.43 7749242.878 5614110.943 5105807.963 1568798.277 845423.0726 1205305.618 2766312.91 7626.301788 7364.553411 5354933.518 5290946.004 5104405.743 5018545.444 Glycerol 3-phosphate 2 28551604 28282659.52 11596406.07 14724654.08 5796822.52 28454685.22 27417503.8 37772171.41 31835063.74 17288908.81 34016322.17 26091820.2 6740433.973 20783264.91 20432452.71 22034785.42 24442720.96 27713129.36 18555513.56 17413817.12 5516044.102 3459382.774 4360159.796 11006185.69 99974.13503 107366.8356 15699129.81 16749142.74 17247521.01 17670739.53 Glycerophosphoglycerol 673923.6615 741507.8244 900439.0623 611339.3684 1469486.073 1733510.752 1129155.775 1437873.442 951211.6901 843652.8548 898751.4257 657320.8035 3013436.88 2088631.82 1936034.343 3338231.028 802009.7799 1396789.164 776104.375 345436.6504 1687521.568 891003.007 759345.1006 1682817.94 6897.464331 6203.21416 1107632.934 1084690.162 1099228.693 1048420.564 Glycerophosphoglycerol 2 2446851.839 2503330.002 3176378.433 2168223.166 5073811.745 6114779.491 4120357.886 5096192.908 3442918.493 3034499.214 3337327.853 2456343.406 10975529.66 7549874.501 7250833.753 12526503.71 3015635.315 5339016.127 2928062.837 1445024.164 6518182.472 3547169.896 3074405.025 6671530.744 10595.21831 8926.627504 3753914.308 4004584.908 4181408.237 4243934.722 Glycine 1121903.773 1287145.823 1940632.686 851946.997 306895.5896 290374.1417 549673.7355 450161.2097 593682.658 289524.7373 382551.2715 435892.8156 144983.596 201956.6499 210989.2961 113680.6584 266420.1179 172655.5004 452759.2067 356555.4864 84699.49173 117979.2723 72559.62568 119148.6059 28387.02041 317933.9049 343832.8627 342362.1267 335579.218 319407.5565 Glycine 2 793504.7531 998013.9654 693808.7015 571705.9662 365778.1552 319980.5901 404862.3434 413367.4398 596857.4963 519717.4166 677810.7448 581050.0191 362604.9146 380326.2589 354835.3777 421213.9771 507527.3236 336550.31 666456.9724 391244.6039 297595.7764 297245.1909 194241.2395 412073.6739 1485.793961 1438.885227 414949.1196 438155.8941 449978.1157 418845.8403 Glycine 3 1508409.308 2269874.71 1405386.901 1084328.616 594431.6022 452954.8748 613506.4121 570274.4071 1075190.815 975484.5701 1144184.41 1187977.749 372910.4816 529211.5274 499093.5407 432665.9962 769323.4975 560070.1528 1210825.077 587650.3071 409044.8641 411640.6751 293844.4722 486130.8267 28387.02041 14194.75266 769595.7884 689866.4632 713819.9265 722115.2718 Glycine 4 1708620.412 1462913.686 1256381.303 2070890.692 702803.4448 884250.7196 1325102.845 1346389.806 1219081.181 1364006.315 1188974.308 1944836.747 723026.1472 963935.5478 898776.7203 609073.7917 1538130.579 1350209.297 2098714.909 3641285.409 684298.407 735248.7286 539696.2828 632158.6327 4362.611694 4365.630708 1037361.83 1195468.979 1177094.822 1205277.022 Glycine 5 671063.0144 783256.5486 702688.8296 840796.5469 886045.6671 748124.5563 721603.9661 852270.9545 1118136.425 1263420.221 863502.0018 762925.1474 696659.7478 719561.854 754738.1695 826268.8347 531100.0608 767639.3657 597067.8757 301150.4231 756538.5996 777889.9536 959246.7083 1101315.51 3656.848424 3680.006177 777420.5488 915095.46 999012.284 843661.574 Glycol salicylate 2012826.058 3024470.354 3744033.647 3330761.526 2291726.914 1258766.426 1975904.459 1520425.102 2364881.318 2873258.394 2034861.242 1409843.944 985401.8825 1438568.604 1577804.174 1447245.874 912855.5879 1280570.074 1545078.066 890572.071 1192422.319 1439005.565 1448748.345 2701886.125 1469.442322 1425.637333 1658847.831 1707028.66 1827874.184 1732625.216 Glycolic acid 3903217.279 5295260.691 6923601.411 5655148.574 4706263.793 5843107.777 6251240.021 6137146.631 5797389.968 4933776.161 4078881.113 7045256.449 5342364.009 4355781.516 5699782.287 5187096.409 4871034.617 4811683.065 4615457.505 4596853.673 5374139.695 4706422.055 3759267.053 4239388.464 164694.6967 233367.3595 4805347.13 4624554.75 4878444.501 5205320.999 Glycyl-L-leucine 959101.7405 1533585.904 1422701.464 802029.2548 1629199.279 3541454.145 2305883.333 1405137.645 2541383.166 1448249.42 1241338.143 1788552.475 2719997.56 3119602.595 3017032.189 2870992.68 2259370.926 2271727.221 1932344.64 742899.3676 2506349.825 2621059.178 1834691.666 2203506.22 2377.104519 2369.15183 1746891.398 1719070.167 1669225.33 1632099.94 Glycylglutamic acid 1108443.395 1477519.859 1572108.622 2149497.039 1141007.363 1019905.6 1129416.266 851373.8989 2063069.92 1509366.067 1501881.693 686111.5826 1107222.346 793769.4725 1029764.433 842790.626 792435.974 1099021.998 764281.3323 535339.4044 908557.7488 756522.7427 1090905.494 1319784.286 3474.583876 3434.544328 1121857.254 1123351.321 1265303.53 1230135.527 Glycylglutamic acid 2 624186.2091 2007768.757 1224838.921 2230541.107 808387.2459 160141.2029 220051.2425 377312.6815 1209865.273 900746.4062 1154701.394 877834.3041 708732.6083 216827.178 324413.6219 235914.1864 279434.1521 407549.7139 252300.0548 1271784.695 1357320.771 965821.3891 642645.075 494803.8357 26187.2037 26296.3561 686992.4765 767690.9426 679076.9041 602021.2175 glyoctamide 351930.4491 515200.5911 360025.4696 331518.29 357456.9434 273142.6853 341792.2591 338816.4095 285733.9358 282389.8262 264297.9501 209505.1877 289788.0935 265196.6727 247649.5515 236709.1545 193415.9048 201652.1487 193302.4628 157890.3036 255478.246 183406.9903 139525.9466 134192.2048 8552.28213 5492.95867 204908.0328 214622.2701 207954.2926 198564.4276 Glyoxylic acid 587274958.7 689367422.2 809582566.1 722532151 512459736.8 381238501.3 600641663.5 408053982 551878725.6 522316744.7 520085041.4 438660150.5 318507086.9 370863446.2 325532825.7 363216662.3 324778695.8 369551199.8 476110171 117430506 350118145.9 436266771.2 325528009.2 473139100.4 199373.7998 4183.17297 405712335.2 431272413.5 446213101 450616656.5 Gonyautoxin 5 735135.5128 681557.8055 778793.1409 665900.3658 910060.7181 850812.1641 668446.7324 756747.8412 913371.6803 1135014.254 644905.0534 347557.8874 516003.5356 400567.695 199878.6893 560919.9188 263444.063 278711.7615 235214.9442 239546.1347 444295.3965 314189.0392 328508.3563 881126.3015 3477.187621 3018.675977 341366.9574 382210.5801 383387.0359 392009.1102 guaiacol sulfate 1504386.973 2788183.278 4061526.66 1653472.466 2189927.454 455887.646 2024603.664 612008.2002 2937667.262 1738760.896 1699708.212 1031044.831 569356.4781 911900.1176 668842.1224 432056.07 559241.0503 837944.4388 696153.5271 95855.47007 510741.2436 776133.1776 482538.4798 1084185.13 955.5679585 927.0818837 1109359.715 1146153.445 1229029.598 1216226.113 guaietolin 186069.1535 248855.7251 274806.8334 190414.1045 106187.2558 76654.88404 109059.8464 216004.0339 249934.9262 177440.4867 130854.5932 222897.5777 116890.0407 73438.90052 58791.25761 66483.39689 195277.6844 86454.63446 131366.5141 132630.4478 116792.5865 86463.90742 117415.9965 136027.075 16710.84672 12080.05674 99793.70693 94907.49647 115790.3562 87328.88778 Guanidinosuccinic acid 758589.3866 782553.7068 882296.8564 670531.0285 914232.6209 908418.7684 914427.3473 621357.9332 1056589.614 1191230.994 664353.7866 734325.0079 749933.6884 824165.0857 673058.0318 829468.874 649666.9382 672454.5176 105502.9018 705104.5411 757183.3665 731465.5198 691915.4838 929309.9337 4064.696872 3583.430685 758935.4222 785700.8207 760556.4357 754115.8409 Guanidinosuccinic acid 2 739129.0403 1351683.662 976153.8399 282290.3435 832015.1836 1171252.763 749674.0516 1059132.375 349757.2807 711407.9705 923264.9872 427106.399 2657381.005 1917233.101 2427230.755 2575912.442 1568970.636 827460.79 790423.6495 177174.287 1632528.394 1308983.937 1051394.847 2333913.247 3734.336245 3172.477611 1186750.759 1070903.662 1024696.99 950506.7239 Guanosine monophosphate (GMP) 16864995.44 11230143.93 3698147.883 7641530.849 70591.76061 22256.91432 26432.01719 21667.389 18401097.06 6197164.118 10981061.88 1795837.548 36402.61855 108272.4906 30563.25417 12668.71307 7736570.076 15401312.75 397056.0482 1211031.777 55674.38679 9479.617679 9908.915229 29395.65203 21232.06924 21197.72337 3307634.28 3479400.817 3547527.503 3659895.822 Guvacoline 586176.8396 1244683.386 1043535.868 704729.6651 1276946.819 1792380.895 1852420.576 1185784.62 1329493.048 1143514.053 1003803.921 1452053.312 1739116.496 1743855.283 1528427.738 1566686.823 1172277.176 1493776.618 1349446.381 553603.0277 1913720.363 2340773.474 1732681.813 2105158.134 368589.5342 362547.263 1387094.777 1289707.477 1315636.66 1353121.057 Guvacoline 2 1129672.301 1823759.158 807980.7156 1031929.393 2058431.215 2099753.138 3404734.021 2049621.853 1613660.355 857087.3785 786839.9071 922390.1015 1719623.475 1890178.889 789302.0942 1634864.752 1369955.542 597588.9876 568393.6618 786836.7792 2455634.688 2898216.774 1095096.126 2949602.151 437107.1736 415638.5618 1557561.972 1764565.178 1639639.407 1876919.3 Guvacoline 3 159059.3299 258702.1018 260400.8187 117547.3864 249404.4587 394728.484 339522.144 253962.6317 203964.0822 286755.3285 169700.2933 286925.4919 419959.5494 359887.4768 375375.9905 233340.0127 284959.6986 324904.3511 336741.6833 149969.1673 457379.1429 556735.0605 448930.3841 486623.9298 13098.57741 36049.03427 332085.9133 265751.459 227419.175 181537.1116 HC red 3 185127.9029 236901.5375 303807.6203 270818.246 319039.7062 360621.559 348368.8889 231996.6497 465135.4117 269933.3116 225051.1618 333571.6898 338945.5934 422706.4774 294541.8516 295433.6254 309838.0329 343853.3342 325848.8679 82411.65411 253323.6487 344937.5058 154403.6549 250012.7449 5829.101271 5965.168014 221125.2377 231908.7338 233538.7793 217500.1964 Heptadecanedioic acid 111832.0692 210873.9707 195784.5968 339423.6588 492665.3195 630873.5207 598777.4287 544218.7198 132799.1845 124293.0781 114715.8826 120143.2203 504353.4855 473910.4328 603447.6318 538457.9835 144815.5415 137931.4394 162103.5316 77899.11911 458229.8529 473807.3907 401239.5381 605695.9516 80808.2215 92980.51183 342841.5163 381878.5828 384536.4919 409874.3325 hercynine 49407.83083 47619.32 287056.0382 35949.65942 57919.42751 29415.47693 179913.7169 41091.27735 57493.33775 187966.9016 47887.79435 537645.6937 114124.133 66590.86277 34379.15839 290596.1068 409844.7314 23244.15962 36655.96755 68387.65491 64472.93806 64701.77262 36745.74844 48214.54168 3253.84024 3389.375113 118865.1261 45934.05789 110429.3097 38957.10588 heronapyrrole B 143320.2652 164343.8271 127627.1165 361008.3529 161178.8031 104542.9181 120857.8365 116433.6132 115565.1098 78547.49714 115405.1677 126180.6599 190412.2355 84033.72546 105959.2455 71229.3435 88341.83602 70718.57938 79466.50563 72880.25392 130455.7873 84609.21202 87364.29294 77127.24705 8305.092 9417.84211 85462.08309 127772.3673 116828.6152 83524.43867 Hex-2-ulose 25076047.28 27931821.66 26990953.58 24073217.98 27030068.01 28121187.76 28409463.66 25793446.14 29111711.2 28880101.64 25498396.62 30408350.34 24510725.69 25818696.8 27218917.59 27628242.23 29988488.74 28216555.89 26371457.2 21768345.17 24230379.12 27029064.32 23120925.06 23641192.85 61572.66731 61170.03706 23018485.57 22971713.24 23430009.34 23100928.24 Hex-2-ulose 2 103889070.2 107287924 116733592.2 87570671.17 105759125.4 119542149 93269436.52 107896090.7 130730205.6 110811700 112462964.4 123554659.9 104424540.2 119423971.1 100619779.2 116006414.2 83139405.49 128281717.7 137278514.9 79210685.82 118175551.2 118030341.6 160500574.5 136733125.4 283940.3994 244467.0304 172175873.8 167250670.7 183721051.1 175662850 Hex-2-ulose 3 8744035.896 10807378.5 8999052.71 9432719.623 11880594.02 20670213.84 15530208.59 16191071.67 17509589.58 11545484.5 6261072.921 26729871.54 22220598.35 18742876.9 19223941.82 19392897.24 20442226.59 21415182.37 22377482.84 12402007.75 26528880.84 23204502.2 16633854.76 21410576.31 2903429.279 2552032.35 16374223.58 14800190.91 15994639.75 20113794.08 Hex-2-ulose 4 4886647.868 5847099.835 6228623.478 4969459.375 5509874.96 6350647.899 6738218.897 3056543.178 6923603.492 6800894.068 5755178.328 2418480.678 8077910.969 7310409.952 7716320.284 8448527.844 2315856.745 6278664.838 4639919.632 10264175.72 3945680.557 8845076.601 8553189.811 8497864.952 787744.2384 678320.9579 5374096.871 6098622.448 7178809.209 8043990.333 Hexonic acid 29727769.45 33327582.07 56082632.42 30496532.95 33725675.05 27166083.15 16311148.85 24427737.36 35814637.15 40162115.34 40237653.72 40257330.5 14590873.67 24979849.84 21842833.88 13270637.64 25414194.99 23883625.31 33485794.89 40349989.69 21745640.27 11540095.87 17002869.39 32202052.65 95448.47267 96897.30923 25675356.01 30051873.93 17410959.57 34717596.38 Hexythiazox 145098.8603 159274.3569 251212.8352 146955.6527 272248.0907 111017.5893 121927.4354 167279.7102 117937.35 156237.3155 205706.956 84059.08375 130903.9579 245935.2122 89738.62759 141822.0684 101938.9386 139941.806 107231.2083 76643.21361 124498.2883 108334.146 81106.68633 102890.1288 8093.654091 4488.600021 137084.6921 136710.1407 130013.4934 130335.0348 HHL 1744551.977 2873339.146 1562637.395 1907733.158 1134452.157 1190597.213 1825902.773 1168053.098 1129763.867 1077197.365 1197624.291 1350722.782 864876.5207 1135913.641 1295720.343 948046.2848 921240.6939 972216.8381 1212862.476 816544.5274 792703.4135 1134705.064 862034.0895 1144621.946 1591.368883 3699.597055 1119478.643 1151790.917 1209264.778 1224802.696 HIAA 1698061.587 3933218.2 4312932.725 2113109.282 2664514.785 1527656.948 3440505.807 1363891.953 2413652.801 2327288.077 2206254.794 898248.9827 1067848.464 1054469.871 1738444.029 937228.421 1091653.606 442455.5346 499295.8234 168404.0542 463862.2064 1043207.733 978231.3063 1080751.611 6282.342925 5324.786821 1490342.816 1447036.828 1427396.256 1427588.238 Hippuric acid 14601952.15 30987903.81 32141022.68 7479552.084 20441144.67 4470332.191 19334649.31 7925602.482 13137590.19 8630661.033 8086630.42 4472626.791 9549683.223 5028925.573 6187886.998 6664541.155 4563979.896 4275131.302 3771236.487 384064.854 3672943.964 6340001.09 4780178.011 8451394.229 1693.929864 1323.161917 8792716.782 9309971.581 9576024.652 9707738.378 His-Ser 6911725.252 11070915.96 9534803.522 7572431.389 7607111.711 7234523.736 7417469.592 7241929.329 8446105.013 7491891.911 5956340.468 2892823.053 4640927.769 6161692.305 6192034.17 6650070.66 5456242.857 5046562.564 4528472.334 5762269.767 3856093.785 6533033.263 5137763.732 6237179.038 3924.170396 3083.542242 6768057.931 5494654.746 5947559.838 6134795.153 Histamine 3280595.756 4551585.357 4421432.619 3085082.461 3518688.797 3978505.915 4246793.288 3826315.376 4774106.92 4078371.268 2995801.714 1509464.745 2496814.157 3012339.17 2975106.73 3078458.847 2265161.432 2296497.726 2158214.555 3072780.255 2067307.03 3189076.018 2226956.165 3262125.211 5863.836831 5427.222843 2867053.905 2716256.176 2522200.646 2550290.753 Histidylglycine 97115.50195 156321.1795 88306.51248 165076.0475 114822.3853 15962.09403 20307.40879 15802.3537 177144.6751 202496.6562 286351.7598 735177.4881 64476.95601 21727.8999 9833.963409 16925.89798 32828.45537 23593.05106 18071.75939 52301.08196 170857.8129 152422.2487 70184.98125 203310.655 2045.257865 2087.96697 96820.1394 95896.69502 104898.953 95881.1496 Homo-L-arginine 104919.263 180307.5955 172536.9807 132639.5612 322937.8719 384936.8867 294382.1601 312292.2533 201207.0139 163060.4083 168904.3472 111781.2964 227478.2424 227949.852 228736.7554 184174.9541 83670.6542 72576.00299 71951.95264 124623.4882 195917.4799 234676.9246 167238.3305 213579.8254 2293.549469 2222.529157 158413.3856 169918.9774 160445.9587 161087.9797 Homo-L-arginine 2 492412.8039 825151.6184 903805.1543 789695.3256 1144514.367 1977777.303 1466862.281 1413732.782 1072692.292 833636.9621 595918.2023 564332.5025 1204265.259 1262660.274 1328321.797 945666.629 401030.0261 363454.9334 329049.8745 402339.8983 800219.9833 1098451.581 828489.0561 1077212.618 6404.227841 6113.559366 757201.1436 786379.3839 806079.1757 738120.3388 Homo-L-arginine 3 858042.949 1122644.111 1111233.848 1101957.097 1387466.65 1726105.157 1466107.688 1389287.294 1377447.899 1123141.791 1047759.539 660484.9932 1202858.344 1019885.931 934161.9585 1179849.125 636236.563 636668.4688 518975.4013 432473.2126 1021049.466 1015674.445 595995.2966 1100970.534 6180.930871 5854.899159 917893.9518 824810.2263 803238.0862 709207.2467 Homocitrulline 203485.7319 226745.8508 129913.0559 126911.0843 226425.1955 194977.2557 200779.9644 283159.171 216081.3651 208674.7209 256812.7772 167838.2511 228970.322 214550.2008 227993.003 190228.6589 174109.8383 167118.1351 144561.1081 187930.9323 189322.0293 196972.9221 231041.3627 211866.3025 3409.705483 3379.528329 231866.3141 248269.0645 261179.3732 249970.6044 Homocitrulline 2 1753321.228 2162222.274 1751079.814 975202.9026 2056346.851 1568983.204 1735492.336 2169991.732 1740675.525 1705346.222 1875500.774 1676600.222 1748870.288 1738958.851 1782147.428 1855634.04 1414843.251 1384315.155 1240078.085 1487457.231 1437761.366 1934239.724 1251201.728 1779876.45 6481.64631 6663.534131 1529091.544 1424204.943 1358044.148 1395589.178 Homovanillic acid sulfate 490567.7005 1735702.744 3693270.413 582014.9268 966984.4215 329052.4375 914477.0523 486721.7607 700110.9605 922286.7342 337312.6902 108052.2279 431528.6622 316954.3833 393933.2876 517728.1628 244412.0441 212188.0867 166181.9014 23560.49117 401734.5547 701403.0302 993096.2881 1156453.157 2633.116515 2687.189209 658835.603 704831.4805 677655.3476 722579.5105 Homovanillic acid sulfate 2 667893.7946 1079646.142 880452.1328 812947.3982 967520.8401 665009.7663 969648.1586 860180.7753 364909.4139 388357.3748 495460.0522 222131.7532 628448.287 671351.2365 487200.0965 517759.0026 347241.3279 224666.5228 301120.2341 174511.6422 520109.6606 585839.5644 586163.357 513903.6105 1404.765496 1383.966285 595007.8635 630050.7322 674858.9076 659826.0293 Hopantenic acid 107033.2457 166217.7474 120644.2324 62849.27802 206523.9818 328773.2748 248721.3455 262139.1206 251727.0507 179829.2109 162527.6713 158263.8205 289916.2668 302610.2231 265560.2317 297938.4679 203412.3048 254696.2784 284620.0896 122889.5098 272579.3941 245425.2758 244192.7211 250941.2029 996.0668339 1025.676326 126818.1835 155750.4378 154595.7724 114350.5141 HPOB 241002.0547 246270.8492 170900.6605 881383.2624 471797.5291 278198.3971 240075.7054 343733.0379 332645.4377 267050.2044 298709.1102 328674.4384 535170.802 436327.9984 572716.5388 217981.3546 596454.0841 380692.4798 468205.068 289534.2417 307030.4743 365390.1876 364329.7152 80448.32715 10999.80876 11601.63114 348318.5831 379348.867 432273.9424 339747.8168 Hydrocortisone caproate 7442.685072 7122.765808 8317.329294 220945.6361 94518.15414 245663.9401 44336.59121 110111.7308 6778.170207 7306.870101 10337.35767 10189.57256 97075.0701 66496.41629 141086.6807 181353.3478 8051.891372 10087.92448 39863.36362 5531.421107 242956.7033 118019.511 170667.94 145063.7534 1257.486367 1283.249843 83939.29436 85437.08055 77328.6745 97566.54148 Hydrogen bromide 20598563.87 22369514.58 21428503.64 20826164 23303190.9 23616867.87 24421579.2 23991695.32 23872273.04 22785345.64 23117667.95 22785335.78 22678825.83 21622493.9 22008332.75 21752783.68 23183770.3 21317404.29 21467423.5 20176970.92 21254412.73 20897808.36 17618256.12 20687173.48 2456.380467 2315.676464 18510053.42 19366063.25 20083422.32 20727294.68 hydroxyacetone phosphate 857898.3996 1077201.104 708746.2969 322473.9896 1325808.988 2870946.149 2346837.304 1152041.233 1369354.555 2311583.705 1535402.582 7292061.839 2727026.588 2522454.84 2923063.165 3776667.544 1789965.263 1521235.916 2071666.499 1212874.26 1247669.25 963857.6954 1753264.9 1646915.266 18398.96356 18309.77598 1623892.467 1762845.775 1773021.546 1806267.029 Hydroxyproline 4575663.764 6068008.884 8794546.319 3829279.876 6830601.031 9679771.416 7434821.653 4700191.458 9669372.49 9250718.995 6351489.514 6198906.096 7790916.519 6261344.162 6009800.328 8462432.054 7486869.083 8119569.828 6257645.352 1550281.412 7811778.747 7806210.45 6282406.468 8860649.645 6729.78805 14834.93657 6368741.129 5807658.462 5476591.99 5424988.334 Hydroxypyruvic acid 1875094.761 2736476.755 2971842.668 2510758.103 2046263.882 2061907.616 2539532.879 2634568.999 1651182.625 2309357.702 1678108.208 1979014.059 1147457.9 974651.0288 989553.5823 1198138.427 1292180.419 971537.9383 1920571.417 4208226.447 1190596.176 1508492.464 1006364.253 1250768.768 72282.69423 114431.0265 1582130.81 1465812.925 1546685.482 1730823.486 Hypotaurine 2087687.223 2394694.964 4357089.878 14656128.18 1283973.688 782746.3778 1641284.635 964049.1099 1301323.83 1531334.674 1981194.33 816336.604 621259.7714 597317.5343 839634.4121 699811.4725 778534.5028 1165142.618 942030.9717 363518.3382 604804.4978 657298.2283 576610.5726 1106546.39 7158.669832 7148.087663 1590635.663 1615944.039 1565120.481 1532533.24 Hypoxanthine 7757088.4 40718795.43 78046.91745 52537542.64 4025173.925 49067832.69 19199893.75 40072582.49 10664397.7 9838649.948 12529974.3 81886.23027 65569.48503 21265828.26 13375823.31 16040154.73 10377952.03 6876850.903 63318.26218 65258.09651 61743.13383 62422.5504 64548.96881 71423.95998 4759.659105 4009.320119 10236734.8 9998807.058 10074933.79 9801543.478 Hypoxanthine 2 938079.707 4528263.573 557455.7386 6456050.687 450237.5922 6452571.911 2685994.396 5158783.197 1305638.848 1155396.996 1547140.84 29074.55967 24643.54612 3231683.58 1973521.185 2465114.724 1509970.865 997590.2988 25685.75873 26541.29311 23748.03325 24360.74438 25015.57187 25292.51733 3330.790368 3345.195271 1218984.634 1316850.724 1329051.782 1437392.952 Hypoxanthine 3 371858.2271 4117113.553 32028.77542 3960115.078 30137.44149 18320469.59 2258176.259 10753681.06 381202.443 381628.539 329567.5432 28931.98726 27056.02289 2838902.896 1277993.427 2886427.065 1726576.137 1331639.557 23028.15695 14041.54989 20892.68816 21194.18795 87699.28104 16927.09102 8334.124184 3847.305108 1968564.461 1829013.935 2560294.759 1843117.893 α-L-Glutamyl-L-glutamine 13241376.28 17107713.83 16775926.03 22651985.87 12388491.58 18138116.45 20022716.67 12015937.29 19975698.76 14309523.31 8683237.661 5921539.363 14584886.27 12130560.58 13924352.97 13921324.41 10394262.87 13143238.42 10144755.54 14797050.05 10611694.15 9131736.074 7590203.241 10926388.41 2496.247811 2489.363123 10287955.64 10788006.61 10837343.03 11416272.39 Î_-Glu-Gly 13738577.96 503825.3704 513016.4781 20109318.96 12716898.1 11498413.73 11894074.35 9276237.507 19657015.56 431145.0472 13286436.39 9451051.617 13049983.62 9644993.075 10197997.42 10699660.64 9964448.52 13070193.29 10420845.38 7108927.215 9853562.476 8277118.193 9174834.332 13981485.6 9950.35142 9436.823999 10870963.88 10833888.95 10649801.83 10746388.61 ibufenac 126170.7596 133642.9071 184969.7724 65208.29806 70666.96278 54873.85358 77849.42207 53235.8491 136603.724 106224.8808 87989.54353 121164.0069 66817.53524 81488.61828 167474.5852 70816.29746 75288.62692 88286.79054 77204.56486 49112.9549 56125.76678 193622.6922 56527.43451 72651.23928 9644.359266 7788.420498 76601.95303 88546.11622 78893.28392 49764.81419 Icaridin 113882.0928 148666.9089 217948.5111 243853.5715 260181.6745 315453.8019 365894.7768 239102.8375 266460.8599 325726.7836 108638.8096 94958.59282 141415.14 171154.6589 221876.9582 308250.1665 63971.69911 126601.9795 78531.10579 26047.66516 165288.2193 206050.9474 274157.444 475487.8382 15021.9491 14066.77003 210149.9518 198564.8607 181151.1348 213846.2002 "Icosa-5,8,11,14-tetraenoic acid" 11276537.07 12301464.12 11073108.24 7084662.601 14926457.07 6084999.804 5718497.085 7481575.63 11345455.96 13830021.73 17996561.01 22442573.07 14032221.55 4173738.656 4682577.483 3727791.188 5072582.977 5173828.973 6169949.988 6275465.924 10605534.45 9103915.709 10226256.94 14255217.75 5075.409048 6112.964506 9932832.873 9871950.663 10528384.51 12798274.87 IM-93 141210.6148 73654.42492 68183.20753 137096.3721 229257.8127 310711.1514 248335.0022 252036.0517 109516.231 184593.5658 173598.0676 416333.6716 216726.1316 258626.917 293695.6189 159603.6395 116271.16 103601.5995 135185.2255 126631.5097 444142.9436 287317.0616 268246.7873 221148.5491 2417.204902 3531.847692 143212.3103 140052.8613 210524.4554 222973.8094 Indole-3-acetic acid 140871.2604 211664.7263 265911.627 184127.8149 344830.2144 146829.4026 264625.0351 156787.4859 255769.7318 222780.3275 210233.7605 109878.8824 134734.4206 82551.02122 172324.3698 196130.4522 78895.04119 142144.7498 118704.6301 51226.89677 123828.4518 159330.1042 165689.1454 280866.9062 2384.354304 2086.16724 145883.7467 155884.9141 162137.05 138293.783 Indole-3-carboxilic acid-O-sulphate 3738354.606 7435401.142 9562603.53 4591142.451 6504250.401 361237.2028 5748437.958 786458.1546 2168293.055 1157890.178 1704880.477 819506.3672 780529.1293 1601510.733 958227.2131 678884.6424 338977.8506 844765.0163 545342.4953 30796.78752 198654.4459 953396.6437 1449006.056 1270968.091 2001.487258 1935.861228 2298602.587 2454588.404 2608058.111 2652151.868 Indole-3-carboxilic acid-O-sulphate 2 316807.5933 409343.3842 488788.4361 383552.4354 437681.9409 111735.6529 681241.4881 206102.4695 108074.6914 76726.63936 132275.8887 33825.77536 245485.8287 218866.7184 207558.071 161903.1079 65239.22922 93512.80028 98929.65375 30796.78752 120784.0214 156982.4486 212653.3764 100393.1121 1433.026433 1411.808786 214566.6147 247321.8348 276029.4399 259355.4373 Indole-3-pyrubate 9283.328504 22455.58341 19746.20498 62093.25228 17101.89945 350828.8581 630317.0044 80735.62054 20416.82221 30140.4411 20914.69691 9678.368612 76162.71771 325083.1511 389273.3276 1456246.159 32203.17501 332667.2135 166434.9038 7241.371531 50736.20695 55150.43594 35435.37635 77118.53567 1564.699226 1578.321596 148013.4538 164941.4977 166652.4934 158505.159 Indoleacrylic acid 835745.0546 495304.4048 387562.997 507307.6957 459062.5922 338394.2442 350150.3315 524258.3648 602012.6522 232029.3838 199940.2423 517322.2028 223266.7338 684990.104 453151.1552 290992.4581 357361.9985 378805.6955 298573.4894 151287.5838 553298.9925 351722.3092 203620.7445 242244.875 5055.808189 4443.076101 412885.1605 402690.571 419821.3107 430287.9389 IpA 1178096.999 1155898.478 1258561.972 1359132.695 842383.5654 497558.0125 1312804.997 349483.6433 1627794.398 1327512.157 1108896.797 746122.2825 848057.7615 576255.9048 896112.9682 717591.7894 557570.0807 815862.0795 576353.6352 29376.395 439863.2065 364149.1054 752305.7429 512331.1335 3317.653519 2477.242466 745619.0246 716500.9907 809166.1298 709021.0107 IpA 2 162121.0015 168259.6565 206868.106 231334.5827 97738.34654 46451.80768 194467.7803 33405.12463 331599.2287 219149.3638 176757.2093 102958.8028 108977.209 81442.28914 109270.6038 100699.163 75695.75545 117108.9748 81459.30226 2256.102673 58084.34526 39763.32495 116180.0631 56573.18348 1141.969249 1105.265585 97212.79569 109826.3949 108747.6488 114495.4182 Isobutyl-propyl-amine 145369.9133 121533.3672 175284.2757 99301.49929 223045.6043 97771.19912 111887.0874 281787.98 90761.73326 151242.8682 207361.5044 124785.8739 131243.6931 226786.9848 99419.47397 93388.84243 74356.61434 131417.4649 107181.5574 104781.9646 188998.077 109172.1113 124048.3741 117250.6129 5113.027673 4564.114964 132439.2572 107552.0036 127514.9734 107807.4313 isoetarine 993014.3626 896514.0736 1359020.713 1166338.81 156627.8567 123961.3611 122889.3931 97852.39891 1834076.78 920173.1764 531439.1858 738956.7498 86352.88108 111087.2156 136923.0335 103163.9058 306988.556 633778.5346 426725.4983 202601.1755 113307.9972 117268.3941 98848.64159 113176.9521 3406.985939 2905.25529 420897.1545 414916.6087 431304.0846 408466.5704 Isoleucine 432429447.1 490056148.8 546822919 469511378 544166038.4 508294146.3 530353814.2 387435761 650685461.2 681472320.6 370382786.9 404677053.2 413152490.3 452313086.8 353840614.3 494476044.6 330509032.9 368745987.3 283472951.7 383350897 421583658.2 449183336.1 988616320.9 660845825 365120.801 368773.4483 442214980.6 442691073 439342236.8 428796761.7 Isoleucine 2 112997296.8 122583751.2 138053440.6 141396356.6 139035789 123793973.6 133182579.6 101606694.7 159597859.5 165233752.2 95011880.03 88028964.99 89827695.09 101551386.8 76300019.24 102484553.4 70494086.59 74524882.86 53859253.5 75937492.13 85343905.67 92168062.42 90044198.88 131726967 156375.9459 174468.4218 91738615.8 91164201.81 87276077.98 88954671.14 Isovalerylglycine 3438029.053 4158680.912 3999807.82 2234660.536 1989332.125 1381305.117 2331994.118 2256752.005 3630779.442 2945265.909 2992232.887 3201303.683 1289601.146 2151341.262 1878283.352 1764286.815 2360539.553 2719960.351 3510426.683 2235633.675 1615962.247 2002291.497 1803668.3 2872801.465 148110.6693 91744.2104 2178301.253 2300002.665 2392462.044 2366613.89 Istamycin AO 6026860.05 4015341.073 9997179.722 3903090.931 4962698.06 3408658.087 1922622.651 3036959.185 1179830.183 3312601.595 3430602.14 2794079.186 3953965.209 9309575.356 1158274.77 7112406.903 2496573.779 1653130.704 2195386.217 3744956.879 2495489.947 2386685.848 3233390.48 5270384.281 3520.905538 3041.929372 3932748.792 2455792.279 3918331.162 3783642.33 Itaconic acid 3310816.347 5064954.966 4418161.326 5356104.932 2696431.701 1972324.555 3522776.779 3138591.209 2963654.557 2933442.436 2930527.361 2365196.298 1646620.774 1645830.667 1920988.666 2130042.235 1744438.124 2009155.651 2584058.062 1162519.1 2005747.486 2090374.644 1286277.795 2067081.349 15033.42594 20263.53447 1838022.171 1967997.971 2031278.373 2135073.273 Jasmone 189970.5731 261448.5071 425881.7982 317713.5649 185761.9011 212677.2026 266654.3293 171916.82 872548.7035 874479.0731 516737.6118 649339.9246 76532.86766 101383.7329 143953.5731 180851.3708 105195.4735 122490.9149 101474.0009 26398.23478 79747.53864 125010.7714 102050.8604 173305.8169 5561.402945 9607.618085 259336.7623 234980.1564 262724.5112 256109.6727 JH-III 888609.1373 1353034.484 1101156.7 1936604.679 4345014.763 4771557.59 4207839.137 3806234.032 1400155.516 1499160.493 1266351.23 937801.1991 3254873.413 3598502.836 4819362.258 4292474.539 802320.2068 980103.5484 799597.6436 357933.2592 3667815.904 3882494.83 3839275.77 5361882.097 6043.490652 8120.224581 2254437.049 2307476.246 2430887.196 2330922.862 Juniperic acid 1776911.262 2312084.388 2110948.565 2594988.028 1825856.456 1225791.751 1309363.163 1375724.048 1331609.065 1665547.679 2068644.577 2337638.86 1903314.481 858091.6408 1123837.711 940249.2912 1059046.575 1090650.041 1250480.603 1297153.354 1572731.85 1243210.207 1291488.146 1854101.601 414509.3766 408277.4137 1551352.807 1603691.168 1718616.661 1713141.267 kakuol 42571.61551 160691.505 258598.9092 83390.62115 62031.29707 32263.80989 152424.8907 29025.50728 117549.1533 126997.8733 23529.2094 11478.00212 42311.17755 13548.05572 23749.93161 125303.849 11473.98511 26870.10266 12952.57212 10694.09313 90156.67869 84351.07467 70598.79627 257743.935 2569.941993 2418.660402 68498.29606 82302.30516 76955.15013 84398.09521 Kynurenic acid 1159151.35 2489041.844 5253370.215 741224.6601 350038.4256 259875.7464 758188.3297 324202.1275 886435.402 241049.3705 460782.7611 173646.5192 195408.8198 141792.2769 130557.988 202065.7438 50637.30616 168726.5339 224008.2168 55852.15349 54534.65338 65963.98486 73534.95768 359522.8609 4326.155839 3005.579749 592780.7031 594182.1859 330598.7601 462088.1302 L-(-)-Asparagine 13499718.57 17157069.93 21487010.5 23028213.81 16675101.48 23309437.5 16072045.41 17911177.73 21845874.45 23111915.31 18321162.79 11908747.12 13420435.09 19453279.02 14143435.13 20026622.62 12482605.8 15546728.81 11862050.66 7612129.235 14839485.24 15202162.08 13941316.21 20081791.17 4086.298493 3361.277229 13128688.19 13971194.46 14766170.82 14935381.21 L-(-)-Asparagine 2 273268.2256 435336.3191 453132.475 379953.7499 481869.581 647936.7456 604673.9092 514938.6381 457173.7446 303390.6727 293588.8012 312449.4508 357901.5444 379151.7478 409541.9893 335931.9456 161446.9304 331440.4838 264037.6112 953671.0615 449199.8492 527791.9638 518897.7823 591729.5995 3396.478814 3517.281364 463390.3495 494673.2344 533910.6734 557036.9654 L-(-)-Methionine 8879178.088 12358007.25 17598162.47 11370710.99 12213305.35 11929649.82 9733623.591 8859072.289 17196803.94 18893814.94 8805629.942 6723786.845 6339006.983 6913427.187 6752663.736 8425790.791 4536400.9 7440599.254 4340282.429 5143300.582 5811853.631 6518991.453 6875953.195 10979411.99 73824.41797 76090.85677 7721724.796 7869273.328 7769758.148 7804939.744 L-(-)-Methionine 2 2196210.709 3057371.619 3929372.266 1833589.53 3521969.765 5013964.98 4076153.475 2514133.135 5980171.551 5183811.286 2592190.176 2874794.451 3699694.91 4231263.464 4133725.297 4830990.108 3677578.813 5259994.854 3579145.27 933864.4312 4244895.225 4870888.323 4245101.275 6502635.225 38702.57207 42128.18655 3808400.103 3600424.163 3296857.787 3534908.293 L-(+)-Alanine 1395005.333 1376744.008 1722225.921 1832650.547 1601464.494 2236502.756 1890642.196 2733035.998 1836216.071 1780397.501 2506776.057 1639219.993 1739610.715 1955404.843 1739222.993 1755743.841 1149455.639 1803312.359 1955775.54 2936365.81 2478270.614 2835177.536 8193275.006 3129465.459 3719.843297 1782.198499 2194453.629 2245918.54 2353589.217 2327449.829 L-(+)-Alanine 2 1166874.645 1566925.168 1278895.648 737501.0883 1601706.088 2668261.692 3172674.704 1512623.619 2469755.663 2834798.19 2726458.816 3413932.99 2476399.827 3132320.644 2150022.373 2321896.242 1901523.359 2805004.476 2345662.665 298477.7595 5784485.874 3939779.537 3071351.576 7433964.43 7625.336663 6298.706747 1800063.714 1953073.75 2017441.961 2186165.418 L-(+)-Citrulline 209198380.1 323961229.1 266584013.3 197933278.3 223137924.2 246499324 269935351.5 206531541 285548773.4 300009366.7 233767439.5 164246874.9 203393643 184047172.3 220268323.2 221045420.7 177503049.6 199933367 177212950.7 87519221.05 200384272.8 192828127.8 172049430.9 192824958.3 18670.168 30617.84382 186183032.8 175133562.8 170447585.1 177424057.7 L-(+)-Citrulline 2 2392106.429 4297107.243 3481256.515 2298241.747 3670130.208 5201166.868 5234070.62 2856661.53 5049787.025 4263562.935 2840786.207 3333458.856 5534852.355 4637941.523 5608824.6 5931169.133 5198980.578 5034067.899 4141098.092 776003.4009 4670347.065 5129433.172 3911268.207 4019872.538 10794.46588 9836.043934 4130348.339 3627756.549 3403693.275 3264264.424 L-(+)-Citrulline 3 246433.9413 369495.0754 318420.8742 186362.3676 394317.5799 694183.2673 625365.4384 324110.1184 670314.3852 326383.0002 242468.8687 383458.6519 661062.0124 687210.4502 611092.4876 580158.718 442697.5077 432946.088 388590.0792 147963.1205 556257.7674 564984.3779 252914.1898 259812.2904 9051.906278 7408.315729 515932.7637 458977.9148 365918.1924 346239.2607 L-(+)-Cysteine 246488.2097 265167.0595 220457.9723 224361.3594 221549.9827 399540.9153 138204.2292 408080.2577 225359.7593 148552.374 149203.6944 322892.2445 332165.1164 192943.1662 165565.7309 122087.7775 147581.99 108462.5578 362035.9996 164287.9988 190248.8762 224244.1962 93803.43805 190596.2505 2488.464815 2480.933417 170783.2651 168836.1561 168783.3946 173319.9243 L-(+)-ERGOTHIONEINE 527311.5669 400677.1144 489712.7897 632133.6199 893319.7828 727247.459 490777.6871 741579.4344 542562.7369 361215.0488 717502.1424 430522.1726 1408742.319 705179.2395 600215.2028 691746.8744 595339.4926 374253.2315 672915.393 475537.7971 1038627.587 620118.7595 600612.1691 793826.7012 5309.093069 5275.277806 675546.9537 669984.1841 704037.9617 745038.8606 L-(+)-ERGOTHIONEINE 2 922217.6385 376530.9413 129207.9958 542216.2879 441988.9079 237389.361 46104.39562 1150702.049 289113.9891 64631.63397 733690.6068 709803.5738 157818.5371 256011.4853 187670.0147 50583.0962 215861.9294 94487.67026 138630.8779 65603.24106 609801.3366 160156.1647 37879.31106 57736.38307 6955.758283 7787.150177 225643.8245 264140.3532 257977.4379 292467.6931 L-(+)-Lactic acid 759012736.4 740973621.5 743580033.4 710517188.2 911951039.8 674994872.9 706728292.7 781623160.7 842059163.6 856788435.6 851193749.8 669267582.9 596474647.5 666297890.1 639839481.1 687269389.8 631539844.2 621579351.3 666402307.5 419319828.4 663465096.8 716018671.5 592581433.1 764849841.2 10900435.25 10629154.54 609875546.7 626152908 643525636.3 654626846.7 L-(+)-Leucine 435691.4763 391570.6152 452966.8386 465499.0769 475573.7658 435194.9514 440060.6688 303949.3716 625417.926 650625.6893 379055.0443 447399.5703 486528.1482 503928.9308 409695.8573 557142.7379 425556.8005 441899.0187 357700.4623 487561.0942 517555.6759 567977.6473 3984720.095 884117.4655 981.5510732 979.8819374 470198.844 516925.108 544522.3022 531741.9286 L-(+)-Leucine 2 592429.8531 942619.3328 1015081.44 766620.8367 1090897.661 737700.0061 1050115.065 563395.5936 1332582.937 1307462.616 537697.1735 883418.2372 486144.5547 704964.87 547404.6605 655029.7144 506763.4003 623541.9291 619805.1155 465156.8989 647723.4809 548359.9267 616959.9822 922423.5021 150122.5422 164106.3315 752877.938 904386.0724 624413.5897 665840.4945 L-(+)-norleucine 283865.4109 478085.1245 571229.3011 392614.9813 361983.2477 271279.9026 404673.2577 248973.8018 623851.7685 671208.8954 269810.9711 330215.5537 242971.3819 305929.611 224747.4067 364053.9594 209032.439 289084.3334 242459.2771 163364.1369 219309.1372 311221.2 308290.2556 702698.9898 1120.849253 1085.462368 304546.039 321847.913 324249.7932 327525.4366 L-(+)-Valine 277567.9698 511229.6708 353482.9842 234884.7486 412311.8804 882881.5599 971223.707 391656.2744 747483.1069 576961.8044 495905.1096 1058599.526 860419.6067 1327618.207 893763.3994 831657.688 640955.1579 1035842.28 1107127.682 178797.8016 1129009.171 1909717.84 1664071.012 1759842.448 5081.420206 5113.599357 756413.8166 827527.9849 906979.5896 867732.577 L-2-Aminoadipic acid 5182376.239 7880818.723 7178989.257 5842816.701 18405700.57 18515364.32 16306457.47 15485815.68 8149196.605 9505204.234 7835859.177 8580671.826 18094834.62 16751374.6 15514288.96 18795342.9 6052541.331 6797058.34 7225852.534 10022367.28 14231470.52 8649009.267 9682147.603 13290048.01 9363.820205 10470.26887 10334815.88 10204473.74 10208015.71 9888068.118 L-2-Aminoadipic acid 2 22939094.59 32638482.57 38137616.85 18285085.66 19342267.31 20841520.69 28508429.28 22462529.79 27350912.3 24126769.3 20361718.4 16458500.77 12762445.34 17305123.59 20266932.28 15309524.02 13294391.05 14306890.45 16671810.16 18910621.7 11675128.77 14006186.76 12775175.89 20829452.86 25767.39857 25874.80115 18258549.22 16892766 17541287.63 15956546.08 L-Alanyl-L-glutamine 227981.118 391019.6858 315052.3688 136428.3438 241466.3314 466455.2644 498871.7375 144428.6995 494211.7679 422334.7105 267830.284 392157.1271 460753.2511 471858.0204 652375.9311 577696.9549 575177.7261 499070.7467 451889.3951 52557.93752 535900.1776 544611.3389 468749.0254 432778.0459 2624.844933 2631.611389 336062.5503 343243.5224 396550.7084 385236.927 L-Alanyl-L-glutamine 2 299754.1959 440012.7296 470390.1126 536900.0258 308880.5431 76855.12809 76635.95817 107466.6134 527557.1101 408057.4633 471483.8928 202968.6218 257385.7699 33656.63537 41421.35234 54169.13092 47108.06398 63941.9798 34109.0012 245433.3711 336525.8854 192988.1014 70990.53378 374189.6527 17318.33271 17845.93541 213188.0467 189136.8754 174343.5057 180115.3084 L-allysine 4681668.211 7573108.11 7279859.815 4524063.995 9133834.438 14214404.66 10061467.26 8289883.303 10913388.3 7072234.63 6414680.511 7160864.237 9841794.939 10716313.27 9324454.431 9490626.89 6937525.037 7040814.231 6268709.535 3228379.363 9425354.469 9420241.147 7750245.855 8851866.792 6076.100321 5263.118515 6642157.884 6758857.66 6721539.653 6459219.479 L-alpha-Glycerylphosphorylcholine 206838572.8 221459189.7 133112799.2 68688676.56 300356786.7 147516675.1 138801857.7 169719876.9 244903597.6 328418978.6 357338168.1 537511178.1 308657470 146822929.4 173411568.1 128635321 208465497.8 183469584.3 184595362.3 443369015.2 231903061.2 144527190.6 213368715.9 262376416.7 5212.906306 32924.8691 210388417.7 208034721.7 201759952.3 194003849.4 L-Aspartic acid 641814.8122 548675.0559 665488.9691 1032074.129 1007888.822 3314881.108 2466772.093 3016162.614 784800.2862 1144245.132 1501112.858 1564932.163 1287961.223 3024615.118 2819712.19 2450668.909 2354319.057 2435687.192 1684795.612 2591535.117 1819156.445 1018743.396 876726.6678 1087891.522 101631.948 55671.78372 1748004.448 1918000.169 1894524.364 1909933.555 L-Cystine 18588539.62 20834665.48 15934474.03 16955069.42 16936246.87 24627494.51 10584020.57 26887499.19 16863226.02 11802266.03 10715378.75 24116546.58 22976138.45 13835834.19 11372785.5 9926682.762 11651664.82 7666432.226 22148991.48 11412335.97 13822133.02 16502557.62 7225783.784 12513826.73 9545.859517 7695.091143 13514616.89 13441785.88 13000251.36 12472120.46 L-dihydroanticapsin 65995.81112 86078.23842 76608.35734 89766.05221 73281.14686 251178.5453 146194.7811 68825.64697 240399.6602 127420.9239 91902.59306 113173.3429 139575.8488 54846.06191 177419.105 60252.72078 88755.33348 159974.0004 49750.06605 41367.10045 140237.827 185967.2533 102473.028 172992.9328 1707.558993 1633.375206 134786.473 121143.0436 128866.5956 143183.9137 L-Ergothioneine 19774082.62 15267728.2 18744215.21 24091394.95 33628121.8 24260481.3 18354163.67 25940793.82 19774500.58 11532082.96 26440315.22 13215651.21 43768534.57 21994973.55 18053740.93 20704663.17 16047548.74 11548562.39 18681946.07 13970330.08 28867486.54 17260302.97 15640634.33 21372162.69 7396.655769 7531.705162 21129527.79 19904580.83 19316345.91 18053962.63 L-gamma-Glutamyl-L-leucine 274651.5324 379222.6728 486426.7603 435910.4172 423207.8881 383832.3076 448035.7671 228080.4757 675286.3159 622619.469 252150.0056 251799.4734 300778.8461 269512.5487 242585.6706 334208.8916 263463.9922 362169.2868 246149.0739 279277.5356 270716.4705 275751.7857 343945.3941 480572.3989 3462.146229 3036.054921 272928.967 347088.1745 313850.4835 327910.2454 L-gamma-Glutamyl-L-leucine 2 1218919.994 3364052.911 1478970.889 2031768.37 2777727.341 7365961.011 1639235.996 2481782.784 7524321.394 3501334.601 4200333.043 2373278.864 1929031.034 4126126.536 4059104.182 2852464.57 1025812.047 1208945.281 1037810.341 435210.9369 4414804.218 4536286.767 1726026.031 1668963.358 34157.8421 21347.11071 2800215.762 2677917.875 2019013.768 2005994.47 L-gamma-Glutamyl-L-valine 4607765.099 4114006.24 3734280.654 4733306.508 3569636.784 3127261.917 3327302.258 2069161.425 3459954.923 4449831.212 2215672.521 3360541.542 2720220.015 2459184.633 2681953.082 2654029.539 2560342.588 2631104.598 2409264.911 1892873.956 2605173.393 2670733.217 1823655.611 3151162.439 3433.011825 4392.729432 2234907.461 2103637.748 2017922.562 2050283.878 L-Glutamic acid 147059059.6 130314003.1 123237313.6 256280172.5 107783481.7 61445296.52 64901379.27 86303455.42 136478729.1 131860488.3 177775424.8 114928626.4 90444129.06 50991181.71 55663959.05 48002470.08 60762475.73 74341767.25 56045700.42 70599122.92 85591057.57 80162940.52 54882131.48 97507156.44 12308.93386 12509.50883 87399555.55 86206019.42 84929204.45 83014948.9 L-Glutamic acid 2 18931821.01 16817303.7 14414752.34 33896189.55 15121044.96 8745937.487 9053766.891 11448286.3 19747331.19 19946726.33 23430890.55 15973795.89 12975561.2 7416168.595 7953490.243 7005331.528 8717464.372 10252865.22 8172707.682 9610157.554 12611601.42 12350205.74 8040176.129 15408200.37 13572.51157 13715.763 11115127.44 11792954.29 12109536.28 12410983.79 L-Glutamic acid 3 625534.602 660613.9274 962337.4815 931869.8249 549974.1628 432990.942 622153.5088 465609.53 477538.6489 523296.7619 431967.654 313063.1573 385844.3379 467044.0009 375009.6776 413373.2316 273102.6775 445402.8469 375279.6376 486324.9771 399721.5383 385239.749 412632.9845 471307.5922 5174.501313 18951.40279 595708.4992 533005.034 524105.6581 492285.2982 L-Glutamic acid 4 780019.4053 786811.0657 872868.0024 829072.0066 979489.9399 913092.5872 744581.1842 647275.141 1056082.643 1074442.964 808650.184 800205.7874 719539.6465 752355.7484 668954.8233 700545.573 645164.5527 648047.6363 566289.2588 319444.3081 837186.0649 817033.3502 676460.0785 993651.0356 114451.4894 90553.50828 786521.3855 735124.2685 674197.3673 515178.8694 L-Histidine 236135576.9 285200985.1 300323321.8 334108594 272749723.8 219922136.1 260412662.9 215678227.3 312880119.9 275731193.9 226969667.8 192197893.4 200451850.6 203476983.6 182931319.6 178441674.2 193952009.8 231228537.3 200699854.9 154184378.3 190781268.2 178262228.2 151418209.7 188116086.5 4625.603624 72471.48137 195564360.3 191827292.2 189582635.1 195052717.4 L-Histidine 2 22679535.99 27255655.48 29609399.22 31601892.11 23493068.26 21418478.96 25411952.62 19633865.52 31459659.41 28292993.57 21483453.58 18175466 15231135.56 20204548.9 18002810.78 16532251.99 17602489.54 18891398.5 15782792.3 16557770.83 15249827.17 18135136.93 16315753.36 16747849.72 23829.64127 17858.34339 17612487.3 18828293.2 18102800.54 19966855.49 L-Homocysteic acid 600877.4423 705589.0774 825141.6267 631919.4625 421175.5286 52373.75336 287989.97 656805.8352 191687.8564 314730.4849 709381.0833 404714.9303 376127.9726 125804.5473 140293.4524 155437.6306 246179.6105 232826.0806 104300.6547 336840.4135 469285.2461 247901.2869 134280.1036 240190.719 7629.355481 3168.069525 332403.1305 272297.8478 339833.6414 298994.2589 L-Isoleucine 30040255.86 44207751.73 48326778.7 38134603.81 43208186.76 64837342.55 57402114.53 31585672.09 68986775.7 60726055.02 28047461.78 48431070.14 58725197.65 62592975.85 51757535.22 65300170.48 49511955.77 51408340.6 42666985.54 25741769.55 56829341.65 61462488.6 56331250.7 74132234.33 352901.8893 359690.3564 48596142.69 45336895.18 47464070.17 43258739.47 L-Isoleucyl-D-alanyl-L-arginyl-D-arginyl-L-histidyl-L-prolyl-L-tyrosyl-D-phenylalanyl-D-leucine 210876.8562 99495.88157 208479.3775 156809.562 219509.3904 432686.6801 331797.4509 163716.2494 36754.35263 178757.6896 76081.53794 79377.6203 166944.0744 218294.3543 53436.24732 333300.5343 40871.75957 57671.30016 51493.89674 80876.03303 136824.6779 166305.7744 317777.2222 231299.9999 1948.436239 1594.156277 213288.1238 391721.5514 240961.8675 287659.8387 L-Methionine (R)-S-oxide 828580.9072 1166510.167 2006705.56 925770.8716 851509.1746 922688.0848 901007.521 776169.5764 1755807.974 2024208.633 1002921.883 857467.7023 477890.5663 566012.1357 685024.2193 1041220.893 669471.8456 1202458.398 600931.3121 879387.6141 660509.5153 729033.7253 977888.1941 1549877.797 5944.438284 2986.102763 760724.6386 889602.5871 831437.0813 903414.2763 L-Methionine sulfoxide 13576463.6 17996719.59 28734462.45 13249190.83 12989632.4 14948898.01 13474677.47 10982051.74 24805485.44 28539775.03 12650722.28 11362059.7 7229628.306 7076563.497 8623428.424 13553151.92 8843564.658 16472337.66 8168733.395 10391278.04 9526971.103 11361291.45 11935323.58 20507002.23 29504.05566 39919.69197 12650684.17 11481666.68 11241295.1 11706221.48 L-Phenylalanine 117333119.7 138074781.3 144306119.3 190886987.8 127839550 110646422.3 117350104.7 104616979 132368185.8 146769131.4 110146529.7 86640915.46 84754204.69 90103888.17 83471286.81 98840818.93 63729536.07 78804541.38 69373706.8 119726751.9 84513522.29 91279790.93 133711430.8 122288125.5 55486.16477 56257.2682 101971803.8 101533781.3 103546101.5 99660115.11 L-Phenylalanine 2 44406871.63 60105330.75 59877886.23 61585974.23 56369802.25 62045396 65191347.91 47732372.6 66258128.28 62892201.42 45977282.68 54318286.78 50797731.19 54593901.43 52832536.71 58374073.61 48429805.89 54541427.65 45550558.27 34506185.35 54490864.85 60524409.87 43787399.89 62465402.29 19255.88613 20838.72917 47010833.1 45750733.78 45398817.67 43120770.22 L-Phenylalanine 3 235215.0514 516574.1094 547617.4064 135110.4508 131480.5342 480688.2109 495016.0577 77698.48179 236804.6385 102686.2731 202957.5685 167403.052 147610.37 153193.1627 103038.9453 50281.44003 111619.7437 94879.55962 155020.1168 48061.61183 207469.3387 842450.6162 104620.3922 114697.3375 3329.848212 4841.689954 121294.1991 118558.4776 128566.6167 119209.2582 L-Phenylalanine 4 408606.6221 516574.1094 547617.4064 758725.03 540464.9579 427392.7092 495016.0577 393239.4245 576214.7918 542459.6754 407553.3923 393954.0879 281028.6768 428723.5879 376976.5561 409113.4179 293559.4753 407459.2825 396796.4018 298088.8641 359547.9519 432797.2891 366434.6963 510658.2937 11364.62009 8701.106298 410503.1499 391319.8976 382036.493 372070.0228 L-Phenylalanine 5 223860.3865 270838.9507 395624.8362 815687.813 449162.1415 62136.82908 213660.4868 88420.75222 241952.0797 194293.4424 291064.9258 161018.2108 82235.32381 109740.6938 93371.16936 81680.52098 117671.9664 140007.4353 131405.9425 32665.88327 42930.49339 93248.77132 168073.9102 86003.14397 1809.112246 1579.568038 208300.628 203583.1163 202031.4738 177568.0029 L-Pyroglutamic acid 296503.8536 549103.6718 447002.205 628431.4117 368986.0453 504530.3604 514522.5153 351286.042 331414.1509 358123.0208 271419.4711 225907.7599 364254.1648 310242.758 298232.0355 392340.7782 331311.35 362765.5585 314993.6945 324164.8006 294334.3412 294286.3212 289104.3112 306620.3743 92754.82551 93634.27521 273934.8563 291105.3178 321780.614 369936.4807 L-Serine 250395702.6 315888129.4 344788362.2 328887387 336888919.2 334748879.8 287485872.6 260191056.4 402467499.8 415059161.7 299712887.9 241899329.3 239758791.8 261198056.7 221898380.6 274335101.6 213718999.4 238175553.7 202448613.5 132754380.7 245138830.6 241687448.7 246768575 336236869.5 182577.5574 186281.56 251015659.7 250126163.8 242901796.3 239792421.5 L-Serine 2 7956877.873 10177641.37 12406457.84 10330078.61 12434869.06 12936633.87 10839589.3 9144430.279 13715660.32 15370362.22 11145027.34 9950295.113 10149496.03 11325328.08 10104441.11 10686792.97 8848905.561 9512796.183 8016074.56 5254725.327 11022937.77 11475319.29 13410594.45 15445171.78 4313.169326 4340.483368 10627833.61 11731075.25 12241661.74 12302569.23 L-Serine 3 10782215.44 14604241.42 16155297.78 13515751.74 18063360.55 20572724.54 14746965.56 13035938.5 20466671.88 20111180.79 14505788.42 16194302.34 16339503.22 13961215.71 15251547.77 17119348.58 11532845.61 12174432.01 12156661.3 3166448.182 20700539.05 17458273.25 16444143.62 20777670.24 58178.44334 14899.79062 11771625.96 13536149.1 13245544.29 8390842.137 L-Threonic acid 2655729.684 2500985.572 2815124.318 1758281.827 2481890.62 1302281.193 1373632.204 1846696.971 2473741.608 2338699.395 2920688.252 2930441.49 2809898.81 1365961.185 1623676.719 1225683.039 1885762.092 1723883.211 1818011.345 2959020.806 2142557.528 2737588.639 6098600.827 3480764.506 2539.61287 2535.294237 2537891.585 2309198.171 2631109.066 2497133.647 L-Threonic acid 2 24448022.84 27953762.8 30386919.61 16804239.05 17814847.14 11103174.1 12389521.46 13364822.33 22327050.95 18599839.27 23854158.24 17216031.89 14447346.55 7298717.43 8170086.453 8425528.948 10626918.16 10449427.38 10612206.74 12028632.69 10882398.93 13462073.8 10744095.63 16573358.42 38444.28377 36969.12818 12034073.08 13735794.84 13286544.13 12786987.67 L-Threonine 462930564.2 538024788.6 615127740.6 418308347.2 591661080.2 535324721.4 484305830.9 414652904.7 596772008.9 647695079.4 517891000.8 389426151.9 432427561.1 444842748.2 403185193.1 425105843.6 329900893.2 381600081.9 359583969.9 297193423.7 373757743.3 383954692.4 369071909.2 469661120.9 28950.03486 37936.70415 399249998 400364485 392037541.8 383059252.5 L-Threonine 2 3899644.061 5269495.653 5586971.196 4446296.578 4411101.101 3372692.591 4812942.046 3490496.984 4825244.337 4822000.979 4110162.253 4150363.673 3006874.935 3566245.807 4027226.163 3726706.218 3637799.823 4080928.611 4318130.749 2553556.747 2894741.882 3326658.736 3427475.285 3613452.356 3605.889499 3079.701471 4206079.035 4082871.421 3918339.827 3828844.124 L-Threonine 3 13061212.38 17444642.87 19215731.09 10677297.49 21142449.5 19873437.76 18621879.26 13000071.68 19141505.22 18943517.08 16329805.36 18450627.04 17091114.92 17609971.14 15663286.98 16335100.67 15556234.29 16456640.88 16882070.3 7203215.174 19878771.24 20160342.65 20329794.34 19835580.86 236033.5991 219738.606 16496052.68 14964700.78 14519713.82 15510080.23 L-Tyrosine 22882806.4 29739775.22 35714159.61 60461337.41 26091049.43 31719086.2 24785827.39 25728175.93 37154902.6 41722811.4 26124020.43 19645040.51 20537669.53 30052916.51 24603241.09 29645053.92 15313493.9 24220450.85 18142491.22 15495289.31 23564807.5 24162884.36 30327091.09 40948914.17 4061.964234 3233.090884 28166006.37 28987591.93 29228649.2 27688587.19 L-Tyrosine 2 32552468.31 45962774.54 52944820.28 72217371.72 40239886.95 59575454.37 43364922.6 40951443.95 57345725.42 58496323.59 39731853.99 36997559.59 37912634.41 48220546.53 49470702.55 54814671.02 30435898.37 48419748.65 33631103.04 20252825.13 47408979.29 47264785.91 49312063.64 70321753.41 5318.623829 5539.134069 47214395 43631942.9 42583041.25 40990942.88 L-Valine 65645559.6 77504545.81 78015147.02 76577517.6 76883834.69 64700464.26 70612178.07 59437961.12 79368563.27 87912035.36 62959459.67 59807544.57 57293224.97 64666405.49 54412518.19 56631468.58 45581363.7 44667222.94 46636886.98 49633932.59 53940837.73 51182897.52 51778906.43 59940340.04 466090.2793 439782.8011 57375358.7 59151128.48 59323485.27 56703688.14 L-Valine 2 97047661.68 118813447.4 120381629 105981614.7 115534503.8 108401734.7 202629236.1 93298852.72 127675158.2 126961093.6 91546384.66 96534339.32 93700341.38 107849633.3 91472259.54 90035829.9 78408168.37 73643628.36 80374815.05 66301359.69 87706338.68 86087789.13 79479284.91 93097995.28 68438.76978 70772.25735 89077966.9 86751057.25 85912389.75 82075041.82 L-Valine 3 16176210.67 24293052.36 24448101.36 20155648.13 23665042.42 35257779.7 30616974.95 18064384 37150515.46 27366811.6 17938051.26 32932417.5 38646494.06 41768527.46 38382113.56 36345660.42 33466556.42 33729476.48 32361033.47 9360328.702 35763994.76 34361638.9 30527436.85 30907098.82 238458.2645 292792.808 27815619.3 25861839.23 25896206.76 24595259.89 L(-)-Carnitine 6476520.123 5245467.664 27425119.45 21675466.05 15128112.87 11964254.77 7334732.888 9213706.118 4979669.798 23153545.67 25774552.61 5641143.721 25257429.6 16794175.99 7369328.599 18219360.84 14889373.58 11390169.48 15613629.43 15195944.59 21374849.35 19176792.5 11350187.53 15897864.74 161128.1747 194371.9038 16443179.65 15819788.71 15568323.25 15463368.99 L(+)-Ornithine 5560423.699 6085026.4 5560927.238 8665854.552 8497324.18 7768547.272 6102523.943 4403896.327 10515020.63 8131414.539 9790686.491 13300654.98 8218173.567 6207315.807 4656502.067 5922613.728 4308327.034 5437673.367 5669077.587 3906655.19 13327815.84 347723.2199 5744248.651 6467806.31 128892.3409 114300.2161 6634821.229 6610771.611 6408493.738 6063276.912 Lactamide 353456057.2 376553163.1 420095564.9 346847560.4 388294632.3 330129415.6 330637015.4 323477821.7 392962901 482746715.1 349864214.1 205036066.5 233034227 247907001.4 172099550.2 311505149.7 187046347 225293000.8 280616977.3 194632612.9 394062759.7 368723267.3 342511236.4 624981019.2 51767.74414 207618.1487 414223689.8 401128221.1 394444387.6 389707057 Lactamide 2 37318584.24 45415143.15 92767706.35 35810232.48 51115703.99 70318993.54 55845223.44 40627921.81 109590274.8 56270654.11 46929219.83 45454976.05 59236020.49 45865680.49 47053397.99 68056259.3 55868568.29 58160864.43 48830441.93 16801812.61 60511304.28 58789020.02 53353794.25 68522960.51 656049.2781 623561.6466 32190585.94 29340771.24 45183055.79 43114944.52 lactide 5063127.792 8262763.769 7525450.653 4893690.076 8799371.952 17491356.06 11993685.43 8370205.911 14497297.93 7937400.393 6827278.74 9401077.596 15066907.67 14309811.46 14616809.62 13545964.37 10729612.63 12042509.03 8763567.929 5084173.177 12776366.5 12660981.93 10413994.27 9728663.393 10558.53475 7166.679654 9964728.239 10133310.42 8903332.626 8268828.861 lactide 2 5363030.977 983080.6101 950353.93 653464.9039 5945683.621 7622461.198 1083802.046 1082643.647 6591182.897 6196173.806 5291917.409 1316007.736 1333679.028 1416169.969 1391811.715 3887634.621 4021802.109 1711715.131 3825300.92 4985682.863 8192460.6 7956166.714 1375556.136 1499150.386 1774045.442 1638050.039 6095034.227 6338453.342 10773734.97 6623300.589 Lanthionine ketimine 587875.3142 1505717.345 3273787.852 1160117.638 1150199.201 201865.3125 742487.2071 325636.5159 848525.1487 787300.9578 483106.28 307254.0041 216180.0001 218038.7606 217363.3252 166469.0981 144706.2939 230430.5567 168151.1617 28054.03142 195901.1001 282354.8623 241853.1343 995716.4644 2388.955359 2383.585619 631909.1007 640890.0638 650286.5929 675288.9526 Larazotide 349957.5832 331964.8575 462685.9746 358755.1339 321104.1484 237499.7407 283060.0512 347903.1733 401233.7657 361357.4885 430970.5025 366300.8699 285142.6343 299035.1412 263413.4336 177360.0345 242415.268 244339.6462 247716.7849 65804.14123 203640.4753 52504.80416 41435.61648 16736.87602 895.6838301 874.1999379 140941.2024 132183.7034 122705.3519 131652.491 laurilsulfate 969712.3195 1226462.03 2613811.127 1655020.958 1636506.874 2294569.894 4450652.273 2161309.246 3229861.231 2108177.363 1692406.829 4980101.743 832063.8593 2404948.636 1514265.643 2032580.677 2521667.569 4000251.702 2860309.915 2367211.994 1805612.246 2119290.6 2250639.203 2414530.25 549083.0526 551874.401 2355686.864 2715773.917 2959959.532 2952088.831 LECITHIN 552020698.7 467222464.9 518844118 426201246.5 339613942.4 295178027.8 322137660.9 306996554.3 594316718.8 506893857.9 457947860 486983107.2 266554627.4 260872150.9 307440106.1 283569794 335157589.3 396085981.6 325373157.3 501361257.2 251719935.8 292567796.8 300374178 326665422.4 3985.105843 2496.836792 391022421.6 383308211 369905326.7 357153678 Lemobiline 903401.8656 371109.9081 1103383.654 2405620.046 1344793.043 593770.2543 380498.8295 57560.87561 1446515.815 469037.0393 1805907.442 1304206.002 309034.0994 136010.3532 407794.3589 215265.687 874015.3574 1100234.52 1112544.303 866495.2915 250175.0986 1882264.864 1146432.289 793134.5653 7824.508547 8252.603658 754730.8366 858241.8161 815567.0486 658396.5491 lentiginosine 154519.7606 203647.4438 154233.1277 275747.5447 244277.8419 771101.3441 408633.366 616733.1509 211755.3008 136496.9452 111405.7594 143637.6808 410001.4963 260226.3356 471455.1717 479984.6252 264361.4326 166092.8109 396753.4525 384461.0378 424988.4134 298736.6731 160523.424 230035.3942 3818.060696 4159.949749 261725.0162 245402.1259 233761.0871 204463.3532 Lepimectin A4 476218.2136 431679.8757 640050.0211 492849.9328 499036.3298 374806.7253 423170.4564 513829.499 534524.6376 521405.7848 527511.3673 510570.6747 385135.9768 407714.6094 388101.161 241897.7126 422730.2224 357514.8056 372624.638 92366.65045 303125.8521 84548.31346 32164.89765 6216.975155 877.4559788 838.9661859 197933.4185 149623.7154 163230.6158 148006.6216 Leu-Leu 519386.9455 763637.8386 506762.0242 735696.0291 831145.0102 609857.6262 552496.8559 104832.9506 1964337.055 1182280.659 812368.0829 178461.6239 748799.9983 688753.9231 655698.5749 746136.6856 534144.1105 522747.5726 270285.7943 920671.1762 741753.5446 555041.7707 673796.8252 537821.6852 2225.650967 2020.004353 584917.6318 476849.9417 466339.6446 454426.7322 leu-lys 359545.6701 709615.9628 377201.6242 315495.1247 463713.8826 26141.13824 46374.18167 29499.86818 983515.7891 895821.4926 410640.0305 260605.2927 69540.05618 33107.11691 33700.55153 38606.82361 18699.75251 22709.64653 20258.62673 986679.9668 418249.2317 361047.5064 170446.5588 195528.7838 9470.437093 9360.262388 230110.4705 225323.856 212223.0658 239570.4982 Leucine 223379771.1 286830528.9 347209617.4 277321420.6 278229083.4 251576067.5 279047397.3 205817925.9 370118498.8 401781897.6 185496319.2 167068654.9 165351990.8 192823825.5 139601002.3 216084450.4 132868743.5 163754075.9 118854693.9 184315218.4 172726370.3 177504415.7 208094304 308702880.2 587399.915 668788.7437 191889689.2 189118451.7 196506936.1 185657273.1 Levetiracetam 332322.3813 281711.9839 500968.2156 360383.8981 231384.6651 186140.5533 300097.793 261386.9339 340205.774 201263.6565 226746.5452 246406.4627 251693.2158 413739.132 326687.1557 276883.6071 221816.2267 366819.5994 240191.2156 449859.735 301302.9047 266898.9039 312203.9561 326105.4966 3942.948067 2944.140591 179490.677 229248.28 261250.3506 257367.3366 Levulinic acid 7669694.408 8933242.337 7114656.623 10054139.49 7171776.613 4130715.597 8348396.409 7544857.671 6201040.301 5808860.955 7940613.506 5951786.306 5952843.366 5195723.468 6072578.681 4604705.733 6938403.122 5024086.695 7759168.991 5166460.875 4724263.394 5206920.34 3146969.927 3796504.897 51116.25894 113523.147 5387164.34 5865758.163 6024412.796 6015455.814 Levulinic acid 2 12387649.98 13707262.02 11900043.2 10673940.32 14343924.1 16432267.51 15094514.06 14884075.67 13921608.26 15122067.96 13469270.23 19088568.28 12795814.82 16476614.25 14688862.79 15676700.19 16746305.77 18991197.69 18764034.39 10304652.9 15321870.52 17134776.86 14200841.8 15106507.64 632679.6295 603660.4367 13062262.28 14495758.69 14813791.83 15533865.29 Levulinic acid 3 10494229.24 11225464.55 15326514.08 17954479.55 9147581.513 4218158.736 13712737.69 9531491.287 5694932.948 4617303.396 8855762.618 5630533.403 4869709.771 9165367.671 9512018.374 4617375.745 7449038.094 7862525.473 11749356.47 10709885.89 6149346.009 6782560.535 3707746.4 4014006.552 51116.25894 113523.147 5722758.14 4424426.315 7463768.835 6059987.207 Limaprost 69425.03767 65549.2238 218186.0634 92618.79719 437549.9678 457702.0828 432111.5925 482284.9023 72599.20145 30884.31908 60701.88107 42958.04212 351647.0647 363154.7745 356651.5814 316857.4734 49220.18666 44656.71258 51956.11574 20729.74922 292240.2051 470802.0524 278912.9146 486840.5845 8561.508039 4462.303938 176844.081 217270.2981 241159.9622 198185.5397 Linoleamide 130340788.8 128587182.8 117435884.8 118773605.9 109984621.2 107549346.8 118315350.1 112916379.6 118556924.6 113111719.5 107896580.6 110383413.4 113017630.5 120313605.9 118688458.2 129536194.9 124246425.7 114466116.6 130377199.5 122107879.7 118794163.7 110162172.9 133209198.3 114508444.5 314323.6339 295524.0996 141211490.8 135426758.8 134849285.5 133071880.9 Linoleamide 2 171553.1548 209146.7539 209113.3556 96920.74833 116337.8494 127937.5959 171451.6949 147373.7931 285684.565 111061.4156 173454.6529 41786.28727 62566.34725 223375.4079 85154.77977 94110.93004 345206.9673 42428.98095 249015.3515 151744.342 181847.8128 176131.4846 132837.4621 278872.0436 4316.299066 3793.190823 213079.1675 212899.5083 128147.7104 172732.3214 Linolenelaidic acid 1088024.159 1214880.589 1201309.992 1449620.491 1238344.762 1247070.541 1392402.272 1309341.611 1194626.062 1166017.898 1248695.887 1264205.29 1066374.134 1191761.357 1429216.223 1134565.414 1135474.976 1206811.923 1086079.386 469632.2269 984859.7146 1047623.946 998580.4282 1172098.29 6801.416273 7259.176189 975230.9864 1033732.475 1110824.51 1302893.295 LLY-507 190098.0586 32420.37857 596464.452 1683232.533 144596.71 100073.4516 55553.32773 15733.92184 7062.834152 13095.73794 12143.62792 18899.45648 69609.5692 23888.00279 86019.32745 52585.01736 24607.16546 20704.37645 47768.35177 3679.386466 76968.38227 159993.0135 38839.2277 26703.39246 2499.531591 2188.774028 232490.6119 209917.822 234069.8601 206191.4294 LT9970000 360937.0846 444720.3083 327040.578 591878.6721 670732.9265 757856.1984 706123.762 933883.8234 323544.2759 325545.1498 338890.9046 436390.4669 487940.8958 543172.9235 653646.2405 547052.1218 233207.5835 236959.6408 226278.6441 345203.8643 531896.4795 580506.3004 529365.358 612665.7403 3682.535797 2610.843218 435455.4667 465982.3751 462013.9416 440916.2188 LT9970000 2 187112.9562 260012.3743 175049.4031 291299.7618 365512.2168 448139.9963 428759.6527 448733.7449 152900.4852 161978.5305 191351.5553 178196.8307 241126.5737 356442.499 405394.5033 369919.9095 143776.5751 158541.3445 141231.147 65301.82946 221624.0204 381664.3206 371722.4099 379777.684 1497.755949 1449.617061 245083.1456 264167.7958 258676.7558 271498.0063 LU3453000 3 1850824.752 2654978.474 2273222.669 1679096.214 2443212.913 917554.5286 1136134.366 581679.2359 2971716.969 2657124.397 2847473.934 2229782.33 1086765.609 709977.0185 1549751.712 826608.1798 1458975.458 686258.601 1110143.624 899601.4433 1900593.58 1670549.81 1321835.343 1662627.207 13211.8163 12336.93021 1385443.017 1426242.191 1409712.678 1295349.601 LT9970000 3 4585326.34 8538193.317 9436991.37 6468593.701 8251435.743 9336501.071 8299257.119 8484171.168 9366067.142 9267265.871 8836589.841 10007448.6 7774216.622 9169592.146 8152450.255 8460037.411 8307965.868 9890232.485 10220164.14 5450995.906 8404265.799 9008744.178 9175131.97 9334717.26 316099.5677 275245.8696 10677723.09 9947908.798 11235408 10197839.1 LU3453000 4 547431.294 492764.614 544869.7088 618055.2842 626726.2308 742413.306 919627.3922 890419.3249 692311.3003 618862.7818 432199.7145 380997.2027 657840.521 557616.3572 610124.7616 198822.4149 410797.1007 457184.7677 612248.9571 275718.942 64158.79052 684931.9211 483220.1058 774634.7672 1975.679786 1793.130112 376546.6604 246787.2292 83555.08361 497075.1728 LU3562000 3134353.196 3725346.603 5638862.305 3091883.104 1981607.897 1996400.161 2112113.445 1537392.691 4522832.851 3022547.173 2511101.202 2762227.116 1569242.451 1322039.143 1275853.624 1889619.771 2604356.286 2077000.186 2500768.21 1509988.174 1802896.788 1613754.729 1395586.056 2269773.669 152319.901 155911.6799 2008332.238 2082592.542 2248363.011 2180613.847 LW8000000 155599.3177 128776.8944 120009.2448 80873.89901 235247.8695 209483.0154 124230.373 351613.0785 144790.1585 187838.4045 323267.3641 103807.5853 136578.3184 173296.8942 137913.5556 102907.4536 102411.4105 142649.0715 92210.29494 31747.67293 153776.2453 98014.78754 53611.50989 55187.86888 1884.241039 1645.164322 116480.9685 116637.5754 102197.6952 103309.2574 lys-thr 170555.4138 269448.7105 337204.5411 208081.362 378035.7134 121846.892 338364.2229 111889.961 172871.9481 272732.5396 195455.8955 31638.01805 118967.8444 80857.20382 99260.76288 91093.92282 64104.04497 63247.22995 58806.6108 505080.7183 201503.06 153949.3775 217346.8015 132116.5077 3223.329565 3066.921911 163358.205 158203.0177 169562.8039 111565.2552 lysoPC a C28:0 276237.4548 276176.6907 314260.7016 300809.7615 293656.8011 238889.7284 237669.6347 252121.0735 317598.032 231742.5362 277960.6348 336835.617 255830.7797 246971.2955 268581.3067 256122.1363 298737.4452 310346.2386 361539.4595 168934.1197 285133.2708 105317.1332 3743.290575 25105.86764 1072.394851 1070.571235 196828.4383 196088.7983 199225.7418 203115.7892 lysoPC a C28:1 383220.5454 325192.1712 423734.5099 391512.8252 354926.4799 281259.337 351051.3229 371647.2223 355369.2827 381865.2481 384853.7238 376555.1076 303468.1532 344359.9638 304530.7218 262868.4522 352884.3442 286231.862 315780.6333 114618.7454 265001.0345 106063.4407 42898.84753 25588.89967 946.5934001 905.0708795 228671.7295 200094.67 173507.0683 185864.4676 "lysophosphatidylethanolamine (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 9592039.125 14181942.63 13244226.55 5745479.508 6481971.373 11756092.85 6859724.092 13894450.04 12634230.19 16668668.02 11358778.62 11353430.33 9495448.621 9344204.813 7995432.993 9512896.806 13786043.13 12780746.75 12416116.49 16114998.47 7782911.677 6889169.765 5723793.601 6587176.962 8882.877847 7150.304439 10403124.36 9457087.026 9970912.808 8951849.868 Lysylvaline 510541.0777 430313.8587 210038.7302 490325.0638 362480.5768 203729.9755 97424.49042 449499.5949 360789.6626 290829.807 514563.9535 164509.4331 22543.54559 222565.7509 93930.85917 161588.1322 148551.1764 102406.3962 40125.83463 195484.3648 172264.1296 68127.95239 48052.10037 75053.97831 10387.8384 12009.42526 205608.6041 133245.68 166249.2421 131063.8402 Maleamic acid 1241331.172 1298739.485 1362634.138 1990101.728 1242134.874 1399457.334 1321388.731 2783498.048 1047025.41 1084179.996 1099769.505 602012.7209 640839.4721 1366462.77 1665977.45 1199488.882 1392792.877 1559026.708 1183093.284 845502.9608 870816.7659 1327788.046 956610.0304 1409109.799 11271.44325 11242.61808 950138.3018 959459.655 891114.624 866163.5033 Maleamic acid 2 367590.177 637623.2187 776237.8246 889406.2008 614568.1444 851288.6045 579183.5671 518704.6718 640723.5319 820528.5161 652512.3805 304198.6199 310538.7732 692781.3487 473082.9534 752186.323 285491.6808 559857.188 410012.6524 213157.5065 536762.7439 336674.7828 455177.3178 739532.3574 3103.097981 3154.511494 478005.9635 508021.3163 575117.5302 547324.8559 Maleic acid 39008437.66 45656835.81 53362183.05 47660597.24 34613322.83 25910269.83 40248734.29 27511576.27 36431769.6 34895263.44 34846813.3 29704650.93 21902551.26 24996294.16 22386387.76 24739787.04 22042514.5 25340193.63 32265132.23 8353615.988 23577184.52 29398037.27 22250147.33 31603645.36 234844.6061 222285.8876 27180901.2 28698199.49 29475525.08 29897600.36 Maleic acid 2 9409183.864 9492434.756 12934318.23 9079885.072 7206645.17 5786271.68 15697809.22 5945843.608 7784682.532 8194029.112 6617928.901 3597644.03 2737245.337 7623919.463 5331997.407 5022115.62 4393705.192 5410406.347 7304272.333 958594.3794 4746916.379 5482850.545 4234595.956 6455705.252 9783.897355 14969.25355 5728664.073 5992423.105 6318285.801 6245721.728 malonamic acid 526429.3956 384178.5216 577511.5744 626327.2847 240193.0574 174402.0822 338805.873 472167.2601 294023.9297 180896.6053 312905.5413 180842.3334 129511.8882 343593.9072 418015.5087 229854.8501 116339.5429 349094.9245 446638.8576 289381.6171 319798.7631 269544.5674 278856.7896 137200.0482 1980.628631 1882.660936 277687.1114 288308.6736 320216.2325 309337.2967 Malondialdehyde 92061.05224 73973.6999 39642.37665 43126.35853 61216.1807 82328.69717 24591.74595 70304.16201 93456.53873 62569.19148 85042.21195 345752.499 99945.06552 73546.90884 70854.42872 41765.2228 85185.57857 78368.40015 111645.7505 202862.4121 144887.8523 60096.8828 58871.42625 73658.76801 3615.411393 3523.697216 90184.67026 93467.29216 101091.4061 73168.7919 Maltol 3553875.848 5170480.957 4387838.761 3268680.783 5361855.173 10734455.61 7578285.776 4936166.325 8983554.067 4751005.449 4321919.428 5859457.202 9196855.978 8787421.634 8085650.243 8281074.87 6609408.042 6751717.544 5593173.948 2832586.971 8046021.934 7790107.475 6040751.288 5755447.21 544737.6984 517316.1672 6366536.368 6066370.132 5626521.08 5228675.382 Mannose 6-phosphate 2224771.011 1893978.14 844480.3174 1896631.931 319059.9108 1453270.353 1207257.34 2110486.868 2906396.989 1140733.284 3005402.861 732881.7567 195281.9832 1483106.614 1607327.915 1245372.872 1397210.676 1615288.184 1509766.015 830606.241 325373.0706 266275.6198 242198.6581 437137.1453 5622.559095 18238.83828 1073073.063 1078148.546 1206073.793 1118714.523 MECHLORETHAMINE OXIDE 431949.3294 484434.6289 526964.6546 499189.4172 388847.0013 622947.8676 545620.2579 770705.4122 534754.7315 498230.6878 760466.0815 450749.0034 422884.1039 468837.454 465257.9179 516151.519 282548.8135 510748.5781 555061.9159 655848.0476 578778.044 613017.6238 174442.3248 560279.6184 1120.891948 1021.429769 615138.2241 512316.6916 567650.5153 563802.9419 Medrogestone 29348.44284 13356.06664 17873.52459 15890.90013 16060.38997 21324.25634 17135.99305 42725.81383 9550.162784 11570.77718 15521.69586 25191.02527 29829.02744 16581.51075 24154.68892 36056.60885 10878.12268 11063.3661 21377.56576 407998.4809 11601.1715 21535.89822 23248.71945 24596.08296 16758.69385 18024.73203 27220.59501 23947.34406 22056.3028 26325.01284 meglumine 409513.6796 413222.3991 428713.0036 449880.3923 496100.9683 337347.8794 277694.3971 340405.5924 484648.2912 668931.2511 774007.2804 1535137.393 619570.5995 283101.8082 334223.6024 255724.5907 253089.1511 293941.5262 285376.0316 273578.3368 547830.8765 392601.2552 451681.8841 537695.9775 4340.682051 4014.749643 408967.7564 424951.1904 429590.7061 470987.1384 Meglutol 29411955.13 31060269.36 23208157.95 13439265.75 38120016.09 49208599.6 38762421.36 39137797 25267436.54 31033539.28 26246502.7 61054121 32872456.53 46546117.42 40631273.54 39345484.26 43986773.29 56022137.67 60299396.38 17263515.88 37705748.26 45016446.53 30817644.87 31253139.88 21991.15245 22625.89562 42009802.58 42760145.11 40318971.38 38557296.19 Meglutol 2 5482843.196 5106249.441 5437936.044 3373132.304 5485907.719 7699751.137 5457973.106 6346461.687 4588751.798 5277179.833 4290764.352 9699928.165 6149565.508 8347040.764 7463626.719 7466003.089 7872618.688 9237795.815 10395469.46 4979232.234 7592237.2 8661634.558 7934685.195 7208740.761 26305.98604 25079.54917 9245305.656 8907642.033 9738680.432 10225445.71 Melengestrol acetate 60040.8291 110470.5396 160643.2663 80065.83409 62241.85112 262962.3365 190184.6979 372499.8898 53232.90397 161788.6505 132539.2766 50777.71157 190515.3838 125945.4329 237966.28 167662.8654 308859.3878 377403.7815 289133.2644 225700.631 664547.4892 110915.5717 254122.3965 161725.5056 6410.91853 7269.87955 178246.3841 215895.1595 214003.7731 245060.5483 Melengestrol acetate 2 305217.938 335146.121 264898.9317 210164.0757 357097.2181 226511.4327 294180.5089 308351.9567 330732.4718 329335.3363 427911.0564 449530.6713 498820.9213 329888.8508 328846.7412 261968.2396 281677.6125 268880.3539 280852.2101 470522.7731 437380.1151 352353.2872 350867.375 333511.3587 6908.154455 7367.312707 288605.0221 306797.3697 347940.4691 384650.658 Melilotoside A2 516153.0401 740374.1747 701917.216 555474.069 615608.4376 437329.5941 591136.8269 384401.3835 608796.9126 633821.5186 583385.7 507619.9111 536997.185 410991.0298 403138.6718 476521.3953 427679.6117 370370.4569 433604.2164 539486.2168 405665.5695 394366.3834 437107.4089 433759.2095 1596.91598 1527.893951 451375.2764 540849.2816 484004.5125 435373.8117 Menaquinone 9 1158182.766 1111429.181 1131448.537 985776.8325 280882.7375 1229499.807 1252798.791 1266098.043 1173142.989 1087629.332 1269844.797 1192387.469 1294210.133 1059626.573 1150001.372 1072062.986 1311275.293 1233441.953 1069542.932 1421927.152 1243926.114 1222514.074 1065236.459 1001556.679 89610.43277 102536.3941 1069050.36 1166657.535 1196190.684 1219297.342 meprobamate 890070.3896 1226982.116 1414938.651 716030.6515 661672.1356 429885.8554 735812.4414 329777.7568 813468.6301 719234.0774 632541.8815 474323.2085 407160.8685 325943.3186 377951.3735 341565.9091 371419.5317 463554.9154 321662.9343 72653.41641 262088.8411 270711.7272 236214.6547 389490.4479 10448.20732 8723.465123 437142.6873 460773.392 447888.8473 415328.6579 meprobamate 2 2016716.465 2450992.42 3017325.314 1800652.053 3407478.147 1978643.038 2143254.017 3009604.954 2130658.876 2369920.786 2687529.828 698147.5012 915671.9546 1539583.343 1063559.271 1206113.73 767289.6305 717593.2243 783666.0285 636709.5094 1189223.446 1218386.318 1060065.633 1368664.683 2475.979395 2597.748776 1419575.186 1411486.813 1257570.475 1412817.856 meprobamate 3 564415.3227 574283.927 568016.8581 437496.4886 847924.2109 454403.0038 527240.0067 912714.4036 436057.051 503727.1316 509577.5925 145108.493 216504.3449 381572.0763 234178.8779 276584.7537 131304.345 185390.6475 223008.1607 236909.955 276318.7092 323363.8072 423995.6734 403645.5534 4086.14307 3659.544003 438009.7859 460897.0228 439746.5954 386748.1013 meprobamate 4 704166.1918 765410.231 755598.7565 621936.7123 998719.8242 566822.4489 819350.2665 480614.6359 569352.1893 564994.6844 570509.8497 546741.9751 482990.4981 509585.5075 381059.8283 334473.8698 327149.4022 515078.0996 364840.3274 143331.587 446023.4615 651498.8501 721501.4913 1313685.208 3351.759464 3363.378959 337333.7307 533627.7455 484995.1375 470175.5691 mercaptopurine 435403.8354 335136.0971 431503.0984 203421.3489 88351.96412 81092.05953 110845.5319 94956.07309 551395.3896 507232.1283 403345.1972 510993.7769 100366.1787 95408.77087 110336.6465 121588.8703 492619.3507 477638.7492 487316.7806 162676.3891 65672.74004 56310.64879 83549.60223 139021.4831 1047.325447 1058.6763 246119.7607 235310.5732 236140.1633 242060.4919 Mesaconic acid 184160.9598 262423.7141 296747.8913 183345.1346 229520.2242 539885.7392 345879.0799 403536.9192 635101.9504 406210.2079 272697.7395 109527.4688 289219.9169 362709.5682 340650.9483 732880.2312 177397.7557 395426.286 306731.3382 209006.2454 271662.2768 268221.1071 340051.6736 758236.5242 11919.72554 10635.40128 280598.0859 283546.715 249547.2796 294782.6357 mesifurane 210046.7163 186399.0595 165786.8294 91074.60277 300114.5704 185387.5287 183749.9121 384696.8343 172103.5234 248023.8178 331197.054 187756.8558 172137.1667 176728.4416 171142.7976 138731.9831 171796.6323 154325.3432 113275.6157 67701.06073 199723.3233 121235.6657 103073.3184 94165.16257 2248.107922 1055.947143 162323.113 153783.0352 163596.8421 154713.6638 met-glu 3210985.207 3259326.286 3626403.846 3133049.623 2045741.899 5282598.771 2854416.855 1380844.972 4071840.507 2843374.567 517457.3502 557225.4701 3145743.364 3541101.168 3947254.057 5201848.616 1621669.139 2960174.949 1983857.86 2660853.045 1271393.015 1907114.289 2791100.592 3675287.667 352966.0252 167991.8446 3378788.044 3313247.84 3269177.855 3217351.496 methadone-d9 3344492.385 2827761.808 2350529.45 1919026.35 2590935.208 2658659.455 3077687.277 2638046.93 1930059.96 2132677.569 2952260.801 3906724.683 3333432.761 3643364.264 3773980.198 2947542.153 4355015.734 3294466.812 4164148.324 4910856.282 3939811.913 3692857.89 4250734.775 2491222.769 166253.7536 8631.83096 3459658.474 3744808.78 3639028.524 4015042.225 metharbital 520031.7994 83221.04864 474821.7514 617614.2552 89371.71962 103274.9731 99434.66681 141974.0269 82224.74 63149.34286 72405.27942 518651.9893 512875.7249 441945.099 472872.2094 105028.2369 80329.81635 413629.3022 462335.5344 321570.9654 103287.4301 490818.9803 358983.0155 77008.08433 3476.224366 9249.399975 390860.3236 462419.8276 597896.7922 634084.8596 "Methyl (2E,4E,6S)-6-hydroxy-2,4-decadienoate" 108659.9916 102655.8163 370457.3323 100782.9691 42517.16238 8983.721002 52136.80846 33880.95046 299812.1626 119668.4504 68889.14775 84433.37146 8096.11776 6509.227277 6569.960309 6953.399065 40272.54726 103651.7413 46980.44509 45711.27079 350142.5737 10395.51314 17489.6416 17018.99899 32247.48933 24579.71429 62316.60178 65777.2381 74130.89135 64017.48591 "Methyl (2E,4E)-2,4-decadienoate" 189970.5731 261448.5071 425881.7982 317713.5649 185761.9011 212677.2026 266654.3293 171916.82 872548.7035 874479.0731 516737.6118 649339.9246 76532.86766 101383.7329 143953.5731 180851.3708 105195.4735 122490.9149 101474.0009 26398.23478 79747.53864 125010.7714 102050.8604 173305.8169 5561.402945 9607.618085 259336.7623 234980.1564 262724.5112 256109.6727 "Methyl (E,E,Z)-2,4,6-Decatrienoate" 182038.7835 201662.7027 412108.2577 253607.6991 45319.8948 30251.28214 74738.10895 27887.04985 426516.6415 179915.0835 117432.166 185809.0213 51997.59226 26094.8356 26687.77103 59809.28118 87406.02937 165072.1919 113769.4683 111559.0482 37011.23003 121183.654 36637.10893 25335.78391 68877.28215 54262.58337 99154.74183 96463.42471 103923.3658 109544.4944 methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate 4510446.501 6366584.796 5475868.562 8357852.801 7358499.78 8282219.583 7523071.036 9276588.454 5562822.233 5563277.346 6174096.263 4903029.018 6184168.832 6415790.238 7560712.142 6839049.5 5080555.06 5216495.475 5009897.218 2820831.551 6206427.932 6439219.499 5573599.378 7401395.723 21888.23114 22047.14713 5042360.733 5221707.089 5478536.344 5290456.838 Methylmalonic acid 31988784.04 38781974.65 48054917.77 27740462.97 22984658.45 10501406.81 42111400.82 15062710.59 15742407.28 12924443.04 18093923.55 8862891.754 14778633.1 6658792.941 9352965.769 9221110.204 7962949.622 6157777.607 8494714.568 1903821.596 6885082.969 7257887.016 4618361.019 11434224.82 72321.64745 57325.10731 12115284.92 13170549.54 13922706.93 13405511.9 Methylone 636319.4262 790817.1066 849883.9142 708968.9451 938730.7786 1226837.959 1175962.16 721753.4743 1140195.893 1010612.94 740352.4773 1265724.943 1150778.961 1174852.838 1263644.935 1346722.331 1218524.803 1319212.719 1074747.522 518476.4503 1281260.448 1527272.905 1074805.922 1477948.113 5119.493295 4997.108752 856888.1271 910873.8532 954243.204 946800.664 Methylphenobarbital 2633540.194 4059395.592 3642042.19 3798161.615 3140449.543 3063121.677 4275037.995 4130003.296 2082941.058 2097078.875 2192355.654 2323554.886 2443710.624 3519679.421 3253577.638 3369606.417 1710041.4 1965485.774 2892741.366 1305598.399 2050241.755 2564995.872 2208523.42 3630397.996 1146.035488 1150.366811 2381393.503 2602831.309 2685079.313 2680824.155 metixene 45376.91465 6171.184615 7070.944648 8396.566233 77431.68473 88529.53021 68139.25416 82815.70099 5277.991449 34102.12338 25242.83822 12129.06276 133183.9034 145336.9893 173027.9746 127940.2041 6351.661289 11464.67296 4305.120599 3489.508255 108644.1871 90065.10318 69036.25228 62494.37119 1902.045515 1660.709726 43347.9847 38199.3132 47096.43263 47838.0508 Mevalonic acid 1722323.112 1985175.786 2509305.883 1871219.218 1431560.429 1105994.932 1337484.766 1308054.887 2722439.05 1678128.82 1659915.91 1470857.565 1222433.86 923780.8587 1099267.998 1435408.204 1420771.812 1615104.135 1365978.669 1442459.234 1132942.188 1189981.396 1005547.081 1644130.132 6334.863089 6555.4153 1299466.032 1128089.905 1404059.234 1402381.656 MFCD00025383 292013.8962 1251816.578 14438.29306 1697665.056 840335.3817 2298257.294 735963.8358 2048947.454 394844.5634 1044832.622 1292781.445 21426.67834 12019.35482 743895.3138 488475.4163 486142.332 422269.72 383149.1587 53013.35406 10705.97308 13037.90644 13215.20883 11797.28285 12836.80375 3495.790842 3412.221875 588713.5845 620151.7947 668933.0751 675754.5695 MFCD00041932 115024.4088 253847.456 285406.6677 206629.0535 294156.4083 186908.0213 219401.7698 119108.9714 231034.0653 216184.1096 230512.4452 153376.6912 232998.9145 180758.0094 185806.1497 231734.3539 191515.1967 179866.2221 259455.6967 90202.74409 211728.7643 191308.0451 155298.1668 261618.5712 39880.07834 28667.89322 210286.6843 186383.4916 193226.2223 187375.4262 MFCD00059633 373103.1955 478451.0545 357689.421 530771.3077 266885.7114 179170.1287 286193.7461 247097.0697 120138.6973 130477.0417 226344.4201 218466.5857 218868.6299 130643.1543 186113.4923 109731.2049 181785.3056 153955.2492 207003.2393 172536.6864 94464.98737 100207.8739 74182.43608 94830.16864 32394.67947 29379.77932 212007.4239 228736.5837 228566.7525 225360.1516 MFCD00079614 160189.6566 233036.9532 339899.4374 68368.82113 85724.06866 67907.26358 112036.2236 68863.37627 524401.6385 436805.1643 90605.08022 93725.86274 38499.81061 25573.17519 24658.96441 154787.4201 46503.17946 129771.4622 64319.48438 69466.95817 191744.273 88549.99094 128308.5287 288767.3467 3762.187265 3105.956167 142534.3871 143891.9299 142776.4955 133589.1898 MFCD00093300 169358.5126 350486.9828 468545.4008 224219.6695 200354.2347 131668.3967 167458.3675 222918.3493 354539.3584 247145.0545 295538.0692 278840.3614 176463.0294 147998.9713 176508.1708 135135.7258 92954.58027 233309.6843 135598.8173 131438.8654 156215.9937 172424.8044 162077.6408 153590.1314 30773.95164 33560.39647 202336.284 147127.7613 149278.256 191718.6692 MFCD00135289 247591712.9 208555983.3 275874987.1 193792092.8 190914378.4 198893777.7 184179711.9 194892081.2 225097329.2 230706598.8 224088395.2 200270800.1 154121653 208193428.8 214962478.1 186079918.8 258766837.3 250429043.4 247949575.9 148686422.8 154543902.7 181571933.2 186831266.5 205009139.1 2661.734694 2415.794637 221740496.9 219862672.6 215886524.8 204589475.4 MFCD00153469 158278.0321 205665.2515 339639.0569 126121.2098 368193.5894 427632.5699 475763.5706 320705.7963 306127.7605 469111.7446 203048.791 141251.4815 160721.8532 213066.2781 345769.7383 342862.7243 80428.98898 141711.1193 78947.50361 44094.32317 167878.0464 212618.8394 328219.2957 529978.0876 12510.40957 11656.83498 277539.211 238092.7847 223075.0689 263509.6649 MFCD00153866 37992.98245 62082.1582 49361.75655 44173.58042 52565.45481 165986.3454 75341.46042 52159.28913 141364.2701 67272.67402 88130.19672 43912.07372 62407.25067 97929.64207 78121.51949 122829.3955 48093.50073 116705.9637 94301.79835 14600.42785 59469.66506 71980.24357 46736.3049 97348.8727 1181.706915 1142.283287 71120.6645 75833.97421 71588.65412 75914.73481 MFCD00270409 144489.5788 169371.4537 185833.6825 318491.2966 324666.2879 338628.9421 323627.3951 264892.2004 197589.9658 191757.6138 166818.3986 170995.1772 322902.679 260835.1282 316517.0078 311653.8763 168795.4929 155977.3565 178201.6486 42884.13712 244022.6976 280575.1296 261881.4071 284388.442 56595.5511 59003.40795 233753.0668 249563.5533 272488.8193 263179.0429 MFCD00272697 48513.78349 16290.47197 15372.59265 21675.5461 16019.0915 114575.6808 14490.19281 22668.95197 16994.21659 32446.11668 16377.04251 15937.87609 95679.20662 128246.5544 99878.61172 124271.4467 41233.2899 69767.11387 70727.2012 132018.8589 39938.70153 59181.78789 205125.0883 153094.7169 4358.837433 3753.705705 216241.7302 209132.5627 228214.4212 242468.9684 MFCD00800489 43641170.55 41756225.34 39465424.65 41324516.26 37979642.04 36970155.02 40315169.53 40091026.84 41169894.62 39214966.16 37069225.84 39961868.21 39207560.48 40397261.12 40741694.97 42499657.16 43496372.61 39194012.78 45178032.11 38616724.58 41318368.67 40009856.14 44856005.51 40756808.05 1107530.93 1263695.069 47185678.9 45918225.87 45983924.57 45312851.55 MFCD06798381 191884.9127 321213.8251 231852.9672 90746.13605 127111.0052 43695.9552 88622.11931 92527.26799 127112.6159 112913.8386 160213.4852 53435.15734 80647.27892 70468.23262 77104.47484 103613.0715 47586.8589 49068.74279 77805.82625 25312.97327 56177.54348 62726.44784 46211.42987 98707.91951 766.3821322 741.8873272 86519.44871 84271.34141 78957.55787 89347.96235 MFCD08063737 3624670.738 2961366.801 2135705.581 319069.9644 7047058.66 1378448.954 1621201 3183721.542 3011085.348 5229365.08 10003789.05 4001143.029 2909571.448 1305179.524 1135554.241 937659.2057 927976.3668 988620.4844 628126.7507 876855.7929 3802606.686 1255226.555 1761140.556 1974102.883 2807.527183 2824.91162 2187877.957 2270691.65 2368003.817 2358597.44 MFCD12546417 3760627.641 10150387.19 24421374.51 8546401.618 13273553.83 1346036.6 7640928.115 2623646.473 8339192.688 6420508.83 4258140.123 2277534.381 1370107.539 1458448.672 1731860.97 1226232.043 692911.1825 1129438.188 822267.8688 44886.34092 1005547.637 2675513.431 1404762.454 6041604.74 1210.497528 1218.456952 3538232.383 3642339.737 3841751.317 3371428.459 Miglitol 1298654.088 1863102.218 2041975.424 1130096.306 2022033.986 3245389.816 2765112.615 1334755.611 3526569.77 2336562.65 2093039.02 2404218.719 3007606.471 2729556.173 2725513.703 3651549.536 3014324.436 3247509.662 2538512.076 578047.6702 3046968.542 3186698.288 2458185.531 3633596.493 3547.219394 3593.895315 2105443.873 2097493.212 2120440.161 2019815.044 minaprine 86723.36167 144221.0989 120013.7222 278557.9056 417349.9962 454046.4663 415008.383 508782.4925 192324.5818 111178.4668 206220.6352 173118.6403 495364.5568 418210.3815 477847.8919 458643.0025 213137.3348 165479.4174 118577.9927 94361.61519 402833.8543 460525.2738 379832.0825 408143.981 8736.945019 5162.583612 245122.4253 246244.5844 266967.5364 257833.5866 MM11253 157727.3674 179996.673 276796.9186 171651.7654 258127.3133 427290.5925 342700.8452 174449.2342 597844.8255 333064.3422 236764.8676 359620.7327 356166.9381 387268.1992 311090.9849 444225.9078 265042.0594 466901.2585 291664.5945 121175.6062 449849.7951 424080.3276 48757.49312 412452.617 1236.385972 1126.675447 357451.1094 299428.8711 322309.7341 246671.1782 MMDPPO 2586965.82 4360939.783 5422356.917 4657409.378 3220149.361 2225797.945 2817413.514 2121397.449 3470334.398 3621757.907 2382105.475 1898023.777 1416828.808 2107970.147 1859656.211 1980798.439 1442188.851 1876999.336 1874741.112 1397135.796 1693024.688 2184381.947 1830062.489 2972569.387 4444.376473 3967.247287 2279375.683 2271058.161 2278137.822 2174857.159 MMDPPO 2 423559.4887 618607.6552 584086.6644 533297.7107 691722.0754 809233.1985 831800.828 517414.3962 750439.6462 646151.2822 480274.9784 723101.0869 704952.5809 796285.9542 743563.8675 819169.5859 678294.8741 769612.0766 608323.9636 281314.1931 778016.3925 903251.5103 636453.5854 859879.4689 4363.414323 4221.641099 607078.9122 598816.5947 602340.9816 541994.8172 MRS1191 155676.9012 136823.342 96903.73692 134547.4551 107353.3436 70150.47432 49720.19974 186059.4303 178846.7279 85054.81153 140385.4886 167086.2451 55203.97694 91802.82109 60836.78577 35674.63759 81058.92229 65811.17777 132129.3501 18679.54999 112497.9436 56037.10496 56694.67145 74593.31636 1382.365766 1368.553343 62140.3648 76331.10261 78152.16968 91280.94805 MUGlcU 457036.8588 442499.1458 353346.8602 406524.1967 266632.0368 118664.8741 185315.0528 102717.4448 391679.7208 393505.5215 299884.4428 188158.2407 287336.3677 47738.5118 170855.8873 274798.2625 103586.5574 92121.65921 110980.4069 121752.1626 97305.60244 156417.7029 209779.2296 357094.6946 15345.48525 16176.07925 240571.403 255383.5524 272304.5544 243805.8049 muramic acid 21472099.47 31791854.68 34024450.38 19262965.93 32847312.62 56139734.84 47060800.1 25793209.53 58405955.37 40756148.76 35615762.81 40049312.57 50144602.93 46091734.5 44784862.89 60452093.28 50836185.28 53848268.62 42153935.8 9861002.981 52408911.8 54405597.56 39912259.81 63562627.69 3625.036854 3672.736732 34747845.79 36523065.64 37108254.81 36971420.73 muramic acid 2 19723773.19 37868834.8 29637496.91 17078516.3 34558030.8 52979632.58 67845711.17 29351672.08 45308234.37 37711022.83 32173071.21 37235708.36 52071380.83 35125294.41 42895488.2 52360780.52 41720326.25 50413513.3 46516173.67 7555940.572 65844506.12 70886480.21 53891708.76 106718256.8 8674.60868 8023.521843 35376556.52 41387104.47 37302945.71 35512397.9 muramic acid 3 223715603.6 318162516.1 319050462.4 194656405.3 334037232.2 519202816.2 424533624.5 265644856.8 526615513.9 362989240.5 302568607.8 342974362.6 442819224.8 369187783.3 343312539.1 485415868 419057153.2 444530149.7 348461297.6 80436293.47 442664635.7 451188823.2 350763466.9 509812120.7 7165.498371 7463.968744 349979633.8 333193953 310451192.3 294313393.4 Muscimol 3159860.823 5600268.141 41380.62869 683854.1246 4102450.969 4080799.441 288409.3825 3595980.321 2888412.661 3055720.016 2262571.401 2309784.428 1692507.065 2412035.565 2074557.19 1705193.02 755545.0883 1346154.51 1419551.684 3554247.475 1863754.711 3078668.705 2278483.328 3584380.819 3395.111724 2859.303183 3033273.928 3361002.582 3195816.41 3195220.757 Mycinamicin II 418590.3124 394290.7665 488269.1548 501442.3205 396654.3106 386341.5454 325454.1075 370794.9638 432319.6824 299409.372 379566.2152 453351.9145 338857.7011 336377.0696 332867.9194 318079.3736 378138.6931 393960.6161 443237.3621 153530.0524 330744.97 85241.3628 3257.118772 13844.23186 933.1141494 931.527381 204034.9952 212946.5385 210478.7024 219759.9322 "N-({(1S,4S,6S)-4-[2-(4-Acetyl-1-piperazinyl)-2-oxoethyl]-6-isopropyl-3-methyl-2-cyclohexen-1-yl}methyl)-4-methoxybenzamide" 1097475.662 899739.7052 3693726.768 54910632.53 4192783.861 1767328.108 1208160.954 1354421.012 1869101.445 496177.4403 1045804.252 241204.2302 534296.8166 225876.8651 668415.0644 1249604.531 399660.7539 381101.6265 372965.7409 2329153.611 2196063.025 19393429.44 1061522.587 838943.0516 5809.566731 5260.852482 4362211.359 4684825.902 4891198.007 4896605.296 "N-({(1S,4S,6S)-4-[2-(4-Acetyl-1-piperazinyl)-2-oxoethyl]-6-isopropyl-3-methyl-2-cyclohexen-1-yl}methyl)-4-methoxybenzamide 2" 1076847.052 938697.3646 3693726.768 54910632.53 4192783.861 1767328.108 1208160.954 1354421.012 1816516.882 502997.1572 1074959.333 241204.2302 514352.0057 225876.8651 659607.0175 1241769.158 390307.7402 363642.954 356725.9116 2329153.611 2187423.197 19374605.25 1055599.159 838943.0516 5352.541663 4695.997051 4356527.434 4662171.827 4887191.651 4885740.41 "N-({(1S,4S,6S)-4-[2-(4-Acetyl-1-piperazinyl)-2-oxoethyl]-6-isopropyl-3-methyl-2-cyclohexen-1-yl}methyl)-4-methoxybenzamide 3" 164741.0659 126487.7773 595546.648 12609177.96 963410.6693 395405.804 309194.799 373595.1561 211675.6368 118479.4828 194792.2802 241204.2302 126345.1229 99548.62162 158624.6684 254164.8501 104330.1149 105010.7079 104350.1082 693651.5725 643687.7625 6821778.689 212731.7025 141898.9931 8006.483591 7425.148547 1269957.902 1215137.284 1265483.621 1463075.19 "N-({(1S,4S,6S)-4-[2-(4-Acetyl-1-piperazinyl)-2-oxoethyl]-6-isopropyl-3-methyl-2-cyclohexen-1-yl}methyl)-4-methoxybenzamide 4" 126683.6653 118748.8784 427162.3955 30309241.56 1198931.046 260341.017 203049.1487 153291.5064 319119.3618 25714.16494 46458.71143 26253.12496 58857.35463 23015.51826 119867.0039 138910.7276 22842.45715 22555.73876 22139.4297 273504.1278 424853.8366 13317226.36 208585.0334 164992.9368 15500.10596 16082.28677 1738034.164 1833592.687 1970836.723 1487087.28 "N-(1-Methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl)alanine" 144558.7228 188933.8543 226744.608 20325.53313 37471.59923 49085.05019 57109.52388 23702.88774 171332.178 207423.8384 129089.6629 64726.02672 32804.18115 33567.67625 34995.59345 63855.80091 216817.4866 197459.9304 192685.8267 69662.81805 16203.78755 10425.24492 34116.68975 52702.30442 3990.743539 3566.306928 83384.20954 81859.89424 86497.74471 78485.96031 "N-(1-Methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl)alanine 2" 141134.7636 141145.4783 119383.9462 288541.8051 129498.0695 66046.27763 248476.262 270385.9916 80068.50362 235570.8054 405248.292 190144.4659 70533.69805 62486.38593 68324.89153 57599.94371 162851.4488 70325.48069 49718.27899 163052.429 125394.3212 137057.6392 224171.2907 118529.8496 1028.316175 972.4595349 136985.155 143083.0114 145574.299 159561.6038 "N-(1-Methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl)alanine 3" 615127.2546 852384.2654 687029.0977 1262069.506 702756.1207 308432.028 1451818.05 1478304.015 284396.8481 941319.0163 1818133.652 1054257.933 210869.2961 213010.0845 333861.7869 214477.3917 795072.4593 324111.1719 261778.3866 618683.194 458034.0333 549028.2427 820101.6044 373657.3529 1218.310485 1110.203887 658526.4406 722240.384 601577.5693 571840.1061 N-(2-Amino-3-carboxypropanoyl)glutamine 35811.2247 131694.9706 82770.60939 191126.0412 172010.1188 70792.5982 35164.15565 32658.77486 286865.0836 234340.8411 237343.8259 275806.8665 49322.82221 62880.97953 36193.11351 41073.85488 89994.79491 66276.25054 49445.1475 451478.7495 195691.8257 164712.9891 69087.74381 155849.7213 8736.664744 8873.14561 116113.7043 124995.7464 145183.3706 126172.0743 N-(2-Cyanoethyl)-L-glutamine 35712254.24 23045360.95 31589867.28 35975649.89 51721523.87 4833292.168 2649304.069 5179246.72 60832512.86 25590262.35 53971921.03 57967010.39 27923808.83 7088123.678 6775311.115 4409702.523 5315536.929 4128372.72 4778251.309 14827772.63 26298282.23 27079095.27 12300281.25 28127054.02 4793.15237 4560.571214 19997755.22 20655043.97 19365737.6 18661003.86 N-(2-hydroxyhexadecanoyl)-4-hydroxysphinganine 353433.3699 330453.6456 419626.0477 440294.6179 323789.9022 321876.7724 262852.2689 306998.1427 374454.0404 244364.1001 318666.7564 355870.2508 246290.5266 263555.1476 268415.9197 216456.9031 307507.9967 292687.9105 340428.0758 99404.85277 237776.5338 51729.75467 3029.022875 6373.650656 867.7682031 866.292556 131791.2428 158039.6991 138676.6131 163090.5787 "N-(3-Aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide" 47287.15064 119934.443 190956.2584 81067.00439 65435.37907 52762.4318 76907.97689 22745.35081 247702.6508 211810.9521 65396.28754 36330.00312 9786.485196 21133.95945 24335.54341 93804.88913 28906.11556 57063.60981 17698.72439 26716.70653 61100.15778 65850.66745 68685.5134 151686.1154 4304.972521 4195.765858 60983.87139 78989.08121 74176.99791 77996.58962 N-(3-Carboxypropanoyl)-5-hydroxynorvaline 32701664.12 68340597.49 60801000.19 26694668.1 59311675.11 85752277.16 122387373 48283131.08 74905579.86 96405016.66 52854852.47 69109143.11 103821840.1 90807911.31 63741869.35 79433049.51 79096392.49 72489874.08 67750563.1 12889094.6 86413101.11 117724792.9 114132226.3 224426060.9 8528.848895 7888.702295 62966646.43 79955636.38 60875871.54 67570242.63 N-(3-carboxypropanoyl)-N-hydroxyputrescine 1056051.506 1355146.681 1414683.464 1097521.347 1348527.998 837842.6697 1124715.342 927505.7394 1025519.605 1012440.63 1268410.906 1357709.809 1043811.019 737600.1222 791718.7122 773600.7499 570176.0728 748307.2225 731598.3373 378400.9246 1404048.44 1035510.869 1000342.052 1171880.747 2947.654973 2905.332244 813334.4663 863057.7146 896041.7678 1009315.695 "N-(4-Heptanyl)-1,3-benzodioxole-5-carboxamide" 23407.14449 68573.76817 150252.6309 65839.03349 106689.0406 68869.58504 60869.31583 27543.77676 226176.496 299331.7205 49594.46308 24621.95942 23611.88114 17233.43089 30602.83988 144500.1044 10953.3481 59894.68357 13684.83758 6674.623751 38029.21113 64383.58889 122466.6082 295036.6007 1549.573764 1482.253543 74950.21158 77872.49073 76606.6076 79609.31072 "N-(4-Heptanyl)-1,3-benzodioxole-5-carboxamide 2" 55085.11953 97518.00361 190706.4213 118188.6317 154400.197 100221.8139 98731.00403 42749.00195 280356.3898 338990.4246 66093.74832 36780.01676 51601.62754 18024.27446 52574.25531 187534.3002 28076.32442 88575.88632 22240.30342 15122.98976 51590.04428 91141.79697 129938.3214 369598.899 3639.371747 3430.862201 119241.7652 111300.2017 101888.6778 96594.75315 N-(Carboxymethyl)norleucine 1631059.958 803403.8382 2011268.91 1114259.86 367976.4527 577735.1649 886726.1828 196754.2125 1524124.336 1125685.249 992616.9636 821070.3181 557272.157 322441.9929 700413.5746 607561.4224 761697.3824 972619.3659 913548.0263 151671.3446 207419.1542 193639.1833 256380.8454 710851.7448 3941.505884 4033.851712 751251.2244 810898.1416 805260.1644 857286.477 N-(hexadecanoyl)-beta-D-galactosylsphingosine 133627.8859 77851.39852 92214.69572 145657.6203 176112.3245 331769.2239 217757.3834 229508.8206 81626.20644 77064.74202 93310.68883 53521.08543 250330.4615 235306.9239 182962.5071 221169.5979 101721.641 90055.29336 162821.9856 169531.4853 203964.0232 187087.2184 188759.266 193438.381 1291.20735 1169.441458 218035.1043 252423.227 219393.2418 168533.3012 N-(pentadecanoyl)sphinganine-1-phosphocholine 73058.20953 42824.371 80387.8609 56488.79751 60759.23812 44831.56314 50281.53773 51275.10537 93755.16521 94047.17946 104709.3513 72239.95032 60808.9935 64843.59353 52975.80322 58642.75182 46638.74935 67025.51441 57449.86027 54856.55127 70658.76241 39886.81792 2639.649526 32273.89148 738.6671734 698.5438459 51902.73519 58894.03352 58354.60694 67614.51898 "N-[(2S,3R,4E,6E)-1,3-Dihydroxy-4,6-pentadecadien-2-yl]docosanamide" 633569.4875 512160.0521 740808.0423 700313.1345 569882.2665 469860.9733 533012.2133 658556.1439 663657.0038 676053.6273 736304.9251 646889.7774 553623.7214 551861.2697 522711.3565 390858.6434 580075.6167 498694.9664 484954.7646 182450.9151 441546.992 133044.7987 45000.08305 35724.38847 992.9586472 949.4023052 329923.0703 271803.8836 280506.615 251293.4831 "N-[(2S,3R,4E,6R)-1,3,6-Trihydroxy-4-octadecen-2-yl]heptadecanamide" 1029203.807 1022848.991 1223929.959 1241852.93 1009022.592 975321.7992 807445.5301 969793.9543 1100786.059 711859.1276 961954.2894 1062479.31 823035.068 789138.9533 781958.5414 629840.809 937339.0883 928517.8852 1018478.184 309154.1554 753110.6504 171391.3633 2995.051584 43314.87135 858.0359536 856.5768563 438999.2552 466668.9809 420554.3589 456888.9558 "N-[(2S,3R,4E)-1-(beta-D-Glucopyranosyloxy)-3-hydroxy-4-tetradecen-2-yl]docosanamide" 145668.1817 148153.4201 109654.2799 192102.5234 192013.4266 165894.1314 132335.3089 198176.8369 112747.5157 121749.0127 177351.1929 169692.1448 134183.7694 190580.646 210491.4178 94064.93743 151013.6923 99410.79567 146216.5807 72021.72691 140308.9301 70273.58959 19008.77036 35929.61178 448.3161889 437.8582021 116367.9831 122223.9665 84219.24193 90117.38366 "N-[(2S,3R,4E)-1-{[alpha-D-Galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxy-4-octadecen-2-yl]icosanamide" 1716285.972 1736603.856 2021702.835 2146260.018 1867049.596 1458654.246 1432243.128 1969978.462 1817823.584 1637878.043 2219807.589 757279.0993 2092803.518 829038.0508 1169621.439 1717674.498 592836.409 1301151.198 944039.1858 2314399.694 1092679.409 573015.2327 102072.7226 1101998.934 27935.1082 27471.06554 1042565.498 1307852.848 1398003.46 1528900.516 "N-[(2S,3R,4E)-3-Hydroxy-4-octadecen-2-yl]hexacosanamide" 1247702.357 1188092.521 1235930.874 1059386.313 1302592.893 1074059.202 1359771.393 1192562.991 1160892.494 1100326.278 1429921.048 1346062.254 1227993.188 1085702.523 1441267.823 1445908.78 1464535.174 1111723.527 716180.9451 1528110.712 1392060.106 711764.4017 1297921.645 1282593.507 138405.8718 145278.296 1208715.323 1275075.1 1376809.303 1180320.516 "N-[(2S,3R)-1,3-Dihydroxy-2-octadecanyl]-2-hydroxyheptacosanamide" 34113.20074 38233.11296 33869.43652 26317.92496 143643.2332 146885.461 105720.9324 197521.0038 63968.02174 52939.34352 149928.6988 40343.88086 138139.1543 87978.97606 78956.85378 119438.605 33958.69709 55249.56558 24525.71442 31482.03177 103310.8834 112707.7044 45664.83867 150661.6054 2090.272009 1879.82685 52263.77578 50970.40002 59592.18961 80603.12255 "N-[(2S,3R)-3-Hydroxy-2-octadecanyl]docosanamide" 214144.7077 164378.9459 217213.3143 72485.32074 206584.1055 124877.8242 194432.7587 188445.9519 201879.6421 210308.8732 228538.6108 233536.8386 214573.3959 170628.6085 186352.4855 178690.9148 224616.3553 207916.4125 192641.1188 180094.3627 229737.4722 140071.9344 23618.76794 70989.98968 5366.232244 6290.869077 191570.9276 162661.0219 175750.0786 181619.5973 "N-[(2S)-1-Amino-3,3-dimethyl-1-oxo-2-butanyl]-1-(2-phenylethyl)-1H-indazole-3-carboxamide" 254572.5325 312647.5476 508585.5218 502160.1701 330711.9255 230475.3484 285938.0835 124954.5631 262452.8637 314967.468 148403.28 99729.09751 179801.3203 130513.9124 236698.9678 355547.1025 61397.10883 184224.3964 108288.6541 19810.78765 139956.1237 163261.0273 235030.565 420354.2432 6341.256977 8459.224785 234474.7797 237854.4031 234637.7296 232280.9745 N-[(2S)-2-Hydroxypropanoyl]methionine 1183793.292 1187211.106 931303.8887 466722.2833 38897.01994 26321.94332 19545.4884 24637.67485 1011078.453 800977.6662 900136.9438 821753.4153 13742.51599 14496.34311 16325.07961 34298.45941 899455.791 499925.0611 702761.124 550164.6237 19587.40052 23250.6839 22140.5278 59854.13986 2889.249878 2816.731651 314889.3352 286452.7348 331622.9619 365891.8033 N-[(4-Methoxy-1-benzofuran-5-yl)carbonyl]glycine 1867560.569 2576359.613 2948390.834 4425540.802 2239930.032 3228713.959 2530680.061 1649672.801 3495605.123 3582002.261 2454491.463 2430993.96 2428565.111 2615302.526 3188308.698 3702839.56 1599392.569 3159238.602 2316668.973 1512647.365 3080079.344 3258321.609 3695224.329 2909134.369 7529.182048 6874.237462 2763304.249 2771804.688 2813511.525 2842114.961 N-[(4Z)-1-(beta-D-Galactopyranosyloxy)-3-hydroxy-4-octadecen-2-yl]tetradecanamide 297152.2328 259134.2618 342801.0594 335950.6721 274333.8017 199418.583 294177.6302 282026.2883 280891.114 314832.138 331718.4655 313873.8925 271724.2627 271549.5431 300468.2529 248598.1865 267080.013 268855.5792 272698.6439 127178.1902 284364.6236 105805.3626 50958.24537 29872.76992 1124.429711 1075.106363 216663.0992 210859.1236 183164.4039 196349.0759 N-[(9Z)-3-Hydroxy-9-hexadecenoyl]glycine 95486.8109 183025.4162 277829.95 252715.6119 307637.5172 449613.9541 678233.2611 526436.915 90973.08325 61259.99072 86622.8176 69579.39799 277039.1452 275298.4405 426258.7632 181522.3132 58576.95017 69428.23692 102185.7684 49067.51531 219072.4576 321403.4793 165865.0655 182539.0373 9684.240548 10214.08546 192586.8049 191013.9622 148925.961 170831.874 N-[(9Z)-3-Hydroxy-9-octadecenoyl]glycine 277853.3077 213040.1988 183781.6257 404747.0079 297812.013 656818.9823 596433.2974 488729.8379 90735.77988 108529.8018 151466.1193 162904.8642 271641.4358 342575.583 410225.7427 304496.6195 126053.3725 72035.49065 150275.9121 96054.85797 219803.0469 278706.5767 269727.094 257098.1362 43843.13657 62976.59724 234251.7092 204217.8415 257653.8695 213076.1293 N-[1-Carboxy-3-(methylsulfinyl)propyl]glutamine 97351.99593 154436.3652 255972.8759 102306.5766 92511.29722 112318.9204 110629.0964 44035.59922 218483.7212 238619.895 56803.92121 47932.42867 28646.44773 27165.43948 90884.68811 107310.3503 46960.97514 166242.6545 49493.39313 85989.36751 36751.34303 47404.97894 82338.68949 167472.9391 2218.305486 2251.904306 98130.98187 57801.12621 89121.59055 93345.38746 N-[2-Hydroxy-4-(sulfooxy)phenyl]acetamide 375162.1509 497158.7814 274797.6681 270525.5232 419300.3373 434805.4567 558690.5904 631241.2034 170054.6135 183173.7811 240594.0929 234005.053 383534.3789 382689.7524 323290.636 273766.395 295955.4422 216361.3014 323533.5665 296321.0794 319343.7214 425957.7382 247588.0759 253124.6002 3014.26323 2634.565845 266525.9905 271647.051 276520.5973 323876.5132 N-2-hydroxystearoylsphingosine 308521.8438 295902.1312 432229.8331 373152.1294 316499.0442 243256.1826 304562.937 350431.7024 308368.3654 305652.48 363341.2592 343897.8192 279831.4666 286280.7795 260009.2776 192083.9143 299666.5998 238099.0957 242997.1711 83694.2677 203803.8961 74962.19579 44149.76693 17833.18889 974.195821 931.4625144 159558.2327 145887.2746 137104.4431 139396.6829 "N-acetyl-D,L-penicillamine" 1637755.666 2251857.725 3081979.208 1544134.23 1818409.843 1231480.411 1398123.088 1003553.325 2514094.036 2394799.244 1092709.492 1009154.71 784759.6191 1065602.907 907047.0122 1131412.341 632066.4927 919988.3881 833868.9551 539115.3361 795195.9963 1031125.879 897314.5998 1942545.88 2687.380198 92408.97469 1153229.588 1131989.785 1133006.253 1064346.306 N-Acetyl-DL-glutamic acid 3776132.739 6097500.47 6725620.405 4625970.236 2861003.91 2085697.777 3413272.58 2587947.51 4331241.994 5803076.621 3185553.426 3283518.911 1640862.933 1846136.682 1941934.738 3490485.026 1889420.478 4336026.286 3212802.341 2493492.642 2088315.255 1982226.718 2316430.967 5899230.603 6342.963238 6326.74198 3129047.863 3270866.634 3348623.621 3445220.025 N-acetyl-L-2-aminoadipic acid 1789903.992 666028.042 1507032.573 1078795.857 2144332.949 2519296.891 2247256.981 2320478.651 1738737.721 1917699.625 1639686.006 3003107.868 1971649.956 2561707.386 2184726.876 2146447.36 2448664.629 2782930.987 2878702.006 1238759.546 2174644.692 2337506.03 1771480.427 1827390.353 32000.21011 31790.95731 2268306.583 2268822.177 2178514.137 2088009.399 N-Acetyl-L-aspartic acid 1942846.457 2270570.48 2037885.659 2185158.345 1313466.009 796614.1388 1646537.997 1215965.886 1097698.504 1140963.601 1142162.372 978834.0144 649292.3609 723214.841 726256.354 750113.1455 913461.3438 870703.2915 1584394.786 899732.9743 672409.2329 758243.6794 624011.3342 744346.5588 8072.309847 4559.404212 1256478.753 1273759.635 1183569.573 1131588.624 N-Acetyl-L-glutamine 1586431.631 2568314.977 2600932.419 1867815.776 1156223.929 1039860.621 1611423.362 1155650.971 2451980.978 2349915.845 1825458.781 1279032.94 956830.471 1111788.781 1119947.42 1409354.27 1369227.767 2805804.875 1534214.828 2160310.917 883389.2132 840840.5033 692225.3105 1239302.769 3559.987301 3584.816753 1147783.757 1138795.029 1166059.469 1197061.403 N-Acetyl-L-histidine 184950.2269 294153.699 273554.4947 205477.1262 259643.0379 296221.7734 368159.9702 178082.9288 360053.0689 259270.9563 214346.0508 289232.2822 304073.9463 353316.8621 336253.0961 318708.3688 367276.4315 397842.3108 303505.92 90891.7856 276740.173 318355.5704 218857.5637 260433.383 2749.620019 2740.726041 173612.2183 209871.1658 178112.6705 232268.7181 N-Acetyl-L-histidine 2 1479048.492 1229831.353 1351302.007 2368330.336 1511137.526 1807994.643 1198216.083 1340756.501 1446682.481 2110483.49 2601172.319 976380.0898 984319.9681 1030462.653 1385827.371 948880.3497 1125645.405 914798.0585 1145147.446 1061563.426 989891.4167 1546841.465 518493.3947 832196.1747 3924.554803 3629.990971 1122275.478 912211.3157 1091687.43 1328531.235 N-Acetyl-L-leucine 826308.6501 1287321.815 1496568.717 799328.6915 1353491.732 2475768.42 1978043.147 788409.1632 2835211.459 2153023.069 737051.871 2110300.961 2318859.169 2539081.622 2027289.429 3250704.747 2090450.341 2808399.081 1709794.411 772828.7848 2422178.476 2748843.53 2579741.066 3114693.126 3889.047874 3947.091048 1846757.588 1842309.161 1845276.028 1814425.929 N-Acetyl-L-leucine 2 10694765.4 16427917.11 13134481.09 13200084.05 7551990.142 5006783.864 7647278.278 4912454.906 12220539.59 13017446.2 6728159.782 10392033.68 3569288.295 5721328.328 4185324.76 5168064.2 6171742.757 6459195.443 8542353.506 5968770.037 3763821.94 4716777.992 4362793.671 8157104.825 5072.724881 6045.578394 7043021.576 6916646.407 6790091.802 6585306.532 N-Acetyl-L-leucine 3 350913.0649 453739.1324 489896.0481 353894.2774 527720.2329 1182711.487 923755.197 371285.3923 890972.7165 586261.138 492882.3482 955604.8439 1120039.552 1288106.766 1174016.336 1135484.856 1062475.237 953410.9649 812062.9678 270841.3221 1114209.9 1009996.326 726667.9477 861429.1851 10823.19428 10467.04755 674610.815 799068.2458 647436.4145 674424.5605 N-Acetyl-L-leucine 4 505233.9445 646870.0438 857084.6922 443266.0418 830256.7085 1607086.32 1231845.909 496332.2145 1680683.148 1120555.999 392781.3124 1067839.95 1237555.108 1365861.28 1159238.203 1978605.366 1035424.839 1319202.524 836325.5958 310724.2662 1266565.399 1708280.481 1655556.022 1954656.638 4181.78811 3781.165236 1206700.6 1177480.595 981369.799 857729.9383 N-Acetyl-L-leucine 5 2229801.868 3396612.463 3696083.668 1749224.459 2609385.63 1729013.224 2543715.316 1454123.095 3291835.374 3797113.806 1683353.932 1626618.305 1267215.462 2000194.544 1701621.283 2041285.004 994755.1524 1514988.48 1341537.647 982394.7808 1287053.674 1714147.252 1683547.256 3475998.374 2293.690272 2225.313939 1832060.163 1800286.658 1918823.279 1935838.169 N-Acetyl-L-leucine 6 508744.4868 856713.5916 747198.2479 316526.1128 384799.8719 421414.8817 594915.1885 273876.7308 421958.7273 785770.9299 689469.8162 319678.3173 358495.7876 409885.3196 391361.8722 384036.9584 290585.319 400644.3565 234467.3086 98734.16482 561828.9489 597121.7957 361030.5169 505231.8098 2017.156936 1957.024234 570008.8583 527663.6799 622895.9536 366845.562 N-Acetyl-L-phenylalanine 2692739.761 4613116.896 5136248.81 4881848.778 3473886.36 2550190.906 3314977.947 2634285.832 3797559.835 3843709.514 2703743.65 2113568.8 1980022.021 2522445.568 2255011.114 2634784.789 1634969.386 2117736.324 2208140.784 1757460.413 1988095.07 2775938.961 2287544.766 4383190.012 1157.106867 1120.123872 2521763.703 2657764.543 2687929.309 2734022.588 N-Acetyl-S-allyl-L-cysteine 1183793.292 1187211.106 931303.8887 466722.2833 38897.01994 26321.94332 19545.4884 10308.53205 1011078.453 800977.6662 900136.9438 821753.4153 13742.51599 12452.69301 10541.02232 14144.98804 899455.791 499925.0611 702761.124 550164.6237 19587.40052 8462.264221 22140.5278 59854.13986 2799.38261 2729.119991 314889.3352 286452.7348 331622.9619 365891.8033 N-Acetylalanine 1574641.131 2248285.13 1908341.95 1698494.508 1862177.136 1536997.882 1869013.717 1615450.462 1925386.411 1917430.265 1614603.028 1696700.845 1355931.32 1560252.399 1487876.132 1436315.407 1223937.368 1432686.842 1586438.756 1189575.359 1470075.211 1619158.662 1214952.999 1815238.034 9167.881302 9625.743903 1310458.065 1431953.319 1427195.887 1476341.715 N-Acetylaspartic acid 3251649.622 3778279.539 3400370.77 3156472.812 3699699.308 2240788.341 3835487.509 3151233.532 2944479.181 2547607.032 2871452.899 1828319.099 2527904.609 2093490.394 2787561.94 2660145.057 2284110.684 2347253.782 2911560.139 2382921.481 2672459.481 2522314.645 1981278.13 2405831.111 7550.440991 10577.40212 2601833.526 2636030.568 2926053.737 2947460.438 N-Acetylglucosaminitol 13728891.08 19471648.81 16424319.89 18366894.54 18471719.34 25221697.82 23408454.19 18685646.94 26405853.49 15605846.3 17464235.46 20385153.9 23747426.37 22157892.52 22592111.87 20277092.32 19454716.54 19352086.91 17270828.82 7458014.334 22248327.42 21711420.84 15384000.7 16442823.55 6362.487051 6911.137605 17455152.96 17439442.79 16110733.03 15580091.28 N-Acetylglucosaminitol 2 261622.4867 378723.1738 419372.3051 308666.9062 482254.4015 523069.303 389173.4532 313364.4773 513457.6032 513136.6445 407756.0615 457021.6745 426701.7663 510533.8097 492163.9274 510052.5216 420241.2776 477219.0391 381272.7418 105048.9675 506671.3525 560774.5941 524683.7882 688555.8535 3538.559042 3542.744566 358131.9764 312576.1355 349494.4766 337794.6019 N-Acetylglucosaminitol 3 1455295.638 2114900.881 1722394.198 1736450.149 1815068.385 2644621.047 2821695.533 1988716.425 2241972.881 1880557.813 2623760.691 3094438.081 2484364.856 3049408.373 2437583.157 2139056.601 1838878.682 2273116.774 2139089.953 728861.7753 3237322.683 3672040.876 2307591.817 3206259.013 12201.72798 12692.46333 2047494.345 2341566.371 2121153.629 2076592.479 N-Acetylglucosaminitol 4 2913339.363 3223474.931 3196203.916 2597003.139 2653391.44 3442670.059 3383801.486 3030071.503 3199774.377 3613920.127 2727401.007 2619359.931 2793656.389 2364957.161 2507857.276 3264339.602 2505774.414 2250071.188 2407932.85 2196600.185 2979065.274 2459675.053 2403152.205 2628609.188 10221.95836 50897.35699 2674324.349 2612857.789 2514838.493 2292293.228 N-Acetylglucosaminitol 5 716530.3052 609206.9415 567975.1659 789967.2005 988191.0096 1214303.584 726511.6577 550179.9908 1303479.64 914519.2024 1503280.841 2977564.725 1283398.892 908141.3667 793941.5375 946145.8336 678847.023 1058800.622 894645.9738 669171.6842 2057874.572 962124.245 1167212.804 1301632.579 5915.801907 5847.031949 979410.0909 864887.7638 881820.2466 1185548.684 N-Acetylvaline 6314160.547 9039016.738 7893858.802 3732802.065 3440990.022 1730312.223 2987714.297 2447297.409 7333580.787 5709002.922 5454585.012 5338947.507 1206877.966 2329716.429 1952161.727 1777422.717 3456392.003 3723797.707 5403054.786 2643696.868 1726664.465 2052036.317 1877766.345 2533114.572 4616.664056 4121.038815 3442258.6 3463005.66 3358407.673 3252915.393 N-Aceyl-L-tyrosine 175451.3869 775354.2191 688258.3641 945211.4123 514207.0825 394150.4229 297960.7924 317867.9906 695338.225 606240.9354 436501.1646 316514.6698 120582.4955 300173.807 314183.6154 405806.5501 46219.30262 225483.4258 221327.2867 103214.1345 204590.3289 437217.7648 438829.2939 977853.6342 1223.124407 1110.109655 327466.9549 479509.8547 316082.9875 296204.21 N-Benzylformamide 752503.784 1034113.411 1196085.647 1648598.514 876234.0658 1333766.226 999426.3684 895119.705 1303016.054 1285418.201 796703.768 874139.348 925419.3465 1171375.941 1084225.242 1324117.929 704132.6129 1117014.275 748255.6834 459278.0913 1105442.87 1164223.956 1201404.163 1634813.382 5070.757796 11552.90281 1035084.557 930086.8454 1033018.149 1004370.257 N-butyryl-L-Homocysteine thiolactone 17252883.91 16775352.42 13390728.85 13774606.83 14235.69097 10103.74188 12051.22447 11093.13885 16900555.55 18709909.64 16285239.36 10845472.34 9613.022619 9513.186193 10589.63967 11387.79884 18605432.18 13945909.88 18352206.22 14695285.98 8691.968802 8651.951611 8736.381023 12408.22087 6475.77149 5780.560453 7210585.522 7385472.171 7157484.766 6572013.033 N-docosanoylsphingosine-1-phosphate 621684.4728 657395.8605 745820.3234 693437.641 618508.806 809857.9642 779238.0658 640382.58 713811.9657 835222.6075 757068.7583 707976.8464 687301.1379 667835.7637 846771.5494 762449.9664 510197.3631 554368.0855 785281.6049 982429.7408 499611.828 737029.9368 644141.4828 877494.9467 3527.406576 3271.288515 719395.6724 567625.6071 794569.1451 758898.9539 N-Ethylglycine 3779840.372 4251543.827 5272845.166 7355212.257 7073179.955 7269410.565 9332788.091 6824609.773 4366197.859 4255217.361 3417330.378 3562544.321 7133343.648 6219711.341 6319178.44 4794539.082 3078819.053 3103597.813 3021093.088 6802554.022 4927718.264 4674419.647 4208826.966 5919362.884 14055.26606 15337.03897 4973192.125 4810487.97 4973799.302 4684058.062 N-Glycosyl-L-asparagine 1838068.941 2898878.494 3542937.622 2790118.22 3612104.363 4964950.249 5214747.646 3072144.463 3693780.677 4475868.51 2983863.853 3541279.82 3231493.272 4332749.506 3643691.96 3990706.167 2915751.792 4754785.982 3081532.243 701348.8305 4843707.474 5773902.589 4054812.519 7740697.032 13851.60375 8027.668691 3295519.773 3160814.584 3416067.048 3349563.953 N-Glycosyl-L-asparagine 2 24790220.65 35290861.08 42289405.15 37741179.63 43695743.49 61567901.71 46986034.67 43058607.87 42213988.95 52163480.61 33333252.88 37158687.32 36914932.24 53975838.48 38509994.24 51826092.41 37208502.61 41908685.1 30603630.25 8402227.627 46451758.04 44962923.97 43322021.68 59117665.28 7300.807886 7087.552729 36803172.17 35824799.74 33939501.76 29633535.07 n-Hexanamide 10876714.6 11992916.01 13774901.04 4011830.127 585285.9172 307422.1196 212093.8138 524910.1026 10385823.7 10422001.44 4568740.437 4953464.273 358724.5208 538496.8467 639897.1357 560567.2995 3049854.071 5629559.833 3233451.865 1129861.731 342038.0831 323465.366 348833.6664 547747.4833 348738.4418 769812.6693 2007678.087 3687863.167 3699622.04 3646840.663 N-icosanoylsphingosine 1-phosphate 153918.4766 145595.6411 163113.7073 120179.729 155979.8998 138208.2344 137379.5125 144947.9079 163088.5524 130422.6127 154938.4587 179663.2961 158603.9121 157035.5262 155455.6615 145701.7663 170339.8557 155052.0946 208263.6808 135308.716 169368.7262 83103.82667 4209.541698 30404.97044 1205.968587 1306.352711 130714.5161 134000.2751 145100.7281 148600.0451 N-Methylglutamate 128992.4285 109305.1203 175260.4724 124480.1584 23684.57189 19588.19021 19071.98918 22006.28758 208884.9356 124990.9745 55700.75058 64229.14944 20339.23869 21233.27244 18296.71298 20680.56223 21757.80379 66572.13676 66330.67932 21731.26349 19019.07969 20065.73929 18536.9529 21170.71157 2402.0847 2098.600976 60973.59295 30654.52284 62714.22561 64857.3348 N-Methylisopelletierine 134826.5996 181160.1747 113866.9489 92480.18226 71864.22843 84800.37961 66593.05339 80349.06228 182412.8651 166359.2751 168419.1208 101481.3561 47445.13539 41213.77466 62355.49781 50771.97945 135690.8447 111245.5259 154139.7771 80498.42624 59768.28871 77420.50852 48223.76676 75735.46992 7876.578163 7244.904707 98967.90432 89405.34929 90977.26392 82271.71823 N-methylproline 746762.8877 1117975.481 917257.1333 785460.9446 1252295.919 1438202.093 1294756.96 1191249.905 1270254.902 1107702.274 777151.7 852856.2512 1009138.492 882418.0887 1128031.412 974860.9054 613690.4368 631681.6758 496853.8703 464586.8227 863265.0425 906576.2441 862257.1229 1007861.205 115664.6134 108328.5825 782911.8202 832497.6751 766025.5019 673828.0477 N-methylsulfonyl-6-(2-propargyloxyphenyl)hexanamide 2551033.283 4154378.19 4398365.558 1698461.282 2859285.324 5214180.981 6155856.485 3274354.948 4599746.051 3203585.493 2732794.814 4711225.769 4074224.526 4809018.46 6454938.227 4684536.509 4272203.789 5682773.176 4604121.064 1809462.393 3749451.106 4364978.68 3418842.765 4755251.921 8469.509364 8620.416926 4178316.742 3788820.359 3542778.958 3359412.993 N-NITROSOMETHYLVINYLAMINE 9830527.236 12432577.8 14003404.14 15384064.36 10824621.3 15582344.71 10001592.78 11582927.47 14310275.8 14867565.36 10298038.12 6737048.192 7831895.252 11045551.68 7505274.354 11334595.42 6750450.83 9185734.894 6641602.686 4243037.714 8399283.226 8566478.725 7935374.693 11589142.23 6312.528407 8416.028793 8869210.53 8504564.271 8181906.147 8872571.599 N-nonadecanoylsphingosine-1-phosphocholine 231100.0382 221906.0041 235340.8244 202470.6043 272461.3895 229255.1771 153158.5405 303059.8539 218656.0011 303260.0445 257924.3695 255077.0895 299174.6719 255212.2196 322922.6316 171527.9169 217897.2739 275018.8128 272634.0492 311682.2649 231694.0778 264489.2014 287590.664 237202.2301 2710.426008 35900.007 211803.6553 273259.8673 183932.1049 248639.7506 N-nonanoyl-L-Homoserine lactone 103377.9281 125527.9013 159337.3488 175598.9036 334194.5048 494488.2643 735091.9227 466986.1052 97009.15824 81641.06359 86075.01451 89263.95428 305162.7688 445326.5719 517089.9244 347463.7523 67540.06988 67249.45561 76643.78944 32894.80389 228546.1058 372834.2628 401727.2819 307342.1148 2230.494702 1613.225081 225488.7832 248357.8813 260494.2468 248714.0548 N-nonanoyl-L-Homoserine lactone 2 198062.4144 202519.6513 266340.5064 344898.3837 589761.2625 928114.5252 1339086.137 863428.9781 157068.8043 169761.1934 161051.1907 178990.9704 512470.3153 725760.6888 874210.9237 544952.0558 117729.263 134829.6784 107201.3308 51323.7194 404811.2191 619865.3725 592316.0338 451319.0265 3654.157204 4296.878775 393749.8918 391764.3914 428870.146 368453.0794 N-Nonanoylglycine 124563.2179 204475.4203 229406.4233 137624.871 178967.9965 162133.6604 184074.6361 155877.9997 242405.7711 293115.1549 154728.8875 112751.3458 101288.2899 123936.3186 128177.8724 184277.056 93362.85986 126486.2207 80849.82568 60592.06946 117637.4648 112714.153 148715.7447 270084.1398 3932.157651 3706.873601 141241.8373 128902.408 133179.6939 138477.6876 N-Nonanoylglycine 2 74924.04085 266305.757 77079.76309 461623.9981 53712.50461 66165.75347 75539.67464 215439.0931 82537.36884 184544.6613 81182.41807 282463.4584 281821.2501 106627.6578 135765.9575 78816.632 117483.7456 63148.41824 135083.7276 54676.96814 220737.3188 111918.0888 61395.4126 82676.95118 7870.563083 4743.472053 48014.17415 45976.81492 37995.78881 46580.33837 N-Palmitoyl-L-histidine 14530.49392 20855.45734 15794.55221 51941.41772 10631.64117 21410.11763 8131.101459 12699.78096 18211.60185 19911.16193 28073.89447 19075.17085 24001.89084 15515.23791 38637.64949 33715.30979 65571.67045 59126.99955 31509.33613 285104.9978 11780.43658 14291.04279 6553.344743 9885.168105 2318.242044 2024.09831 31847.70794 29573.42895 24204.35765 33307.99687 N-pentadecanoylsphingosine-1-phosphocholine 1333054.728 1068232.97 1276385.657 1508080.081 1888218.461 2048159.543 2187237.612 2590909.475 1090882.747 1138188.003 1282544.038 1013421.611 1804466.552 2458839.915 2175496.875 2294429.465 1716388.181 1462844.72 1647805.153 2228313.3 2007533.001 1859481.106 2437887.786 1972889.245 4204.469121 3632.502484 2042387.177 2231836.021 2146120.755 1956887.676 N-pentadecanoylsphingosine-1-phosphocholine 2 455681.5715 274030.9522 506500.9933 567827.7569 346147.3967 799914.7685 1047310.446 1195629.869 525280.9948 251620.6301 575001.7797 344183.1338 703847.4055 1028572.901 315623.2284 957358.588 755878.8592 576134.5096 648921.1356 763148.6631 824924.9556 727812.9456 874892.067 739821.4291 3292.511573 2693.84129 799497.333 897203.0222 773597.4068 681052.7727 N-Phenyl-beta-D-glucopyranosylamine 426829.8258 658454.9189 605037.5661 365645.2999 843148.5148 1322605.559 974619.5079 728001.4017 983520.1627 596349.781 545423.47 622291.7151 845967.3565 976066.1537 821623.3826 882657.637 727896.4306 621470.6784 578410.9523 283294.9515 876947.5168 868169.8544 691993.6871 785842.8943 6438.337322 5576.88823 591918.5574 658533.4902 594850.7538 541498.797 N-STEAROYLSPHINGOMYELIN 85425.24398 67752.83112 100122.7271 110742.1445 250378.7517 450905.6182 198804.4666 244096.3954 98647.26337 78602.83202 82183.67571 61393.6979 161925.831 218531.1001 175981.1486 61915.39275 101026.5412 73478.382 84751.74962 195642.7927 191239.0559 160242.295 202644.4664 77532.42164 2416.218212 2087.521255 215646.745 198327.6409 126819.9127 128721.308 N-Succinyl-L-diaminopimelic acid 10659846.12 14371993.96 14772984.39 13787498.96 15362253.08 21326608.43 26981513.76 15636433.12 17681993.31 13802413.24 14973433.1 13363909.86 19647112.18 15967937.45 18979739.23 15313069.3 20671244.57 18846374.32 19681741.49 7706205.074 18688120.77 16417619.16 11355141.05 14138739.32 5287.698169 5166.973573 13924507.63 14146920.13 13584867.44 12202386.16 N-Succinyl-L-diaminopimelic acid 2 1511024.014 1949081.654 1518596.963 1427223.247 2301886.489 2465855.523 4175271.212 1039569.233 2258765.248 3494359.371 3593410.298 3629270.032 2595541.207 2005284.857 2261840.915 830764.3006 4708626.011 2911814.159 3465450.002 1994176.392 3051681.561 4498140.584 2486147.585 3214747.231 18003.78475 16170.2243 2962084.621 2255883.932 2224813.904 1888661.946 N-Undecanoylglycine 1182057.427 2061487.39 1312554.962 3776284.869 682130.4794 652897.3019 739101.2397 1551282.015 965945.1 1522533.794 704368.7711 2606481.153 2770326.712 946829.28 1503089.512 576014.4076 1036271.958 619871.8469 1396849.836 538925.8504 1777794.984 1479494.575 666552.217 887171.2755 157021.315 123719.4405 589287.9173 608992.2574 563848.782 547509.1207 N-Undecanoylglycine 2 202960.6036 341579.8579 212648.8494 495333.4553 71161.30386 95542.48729 111369.203 244163.9827 155649.1018 246485.5064 87890.47871 493306.9524 675983.9424 181838.3129 341619.7839 115809.8337 211816.4038 123249.7042 295365.6246 112368.6423 270526.0953 333812.3998 132559.9901 185117.8278 85738.617 72948.11459 124988.4813 103291.2029 109404.6666 104331.4288 N-_-Acetyl-L-asparagine 660491.7939 964080.9585 1187107.2 936914.3999 1047184.549 1383918.449 825852.582 845322.359 995698.7392 1207939.432 816189.5607 888131.2299 920967.5598 1281103.613 980015.8484 1354711.112 948923.9387 1143057.068 876430.4363 223381.5962 1062357.298 1303673.574 940911.4122 1608889.173 3170.208601 3250.705603 861574.5851 848212.5396 864654.5433 873812.2391 "N,N-Diethylethanolamine" 1648903.775 1007134.028 1995885.091 889424.7959 2455507.408 1363306.94 1308851.436 1814193.804 1273709.513 898935.1262 1630429.003 836699.2127 2023218.089 1993047.559 2162356 1999729.822 1148186.914 1838052.887 1239878.276 788682.7476 1817049.766 1296606.454 1137353.388 1707107.21 18733.64723 42846.91563 1585860.732 1380815.219 1483352.088 1291114.999 "N,N-Dihydroxy-L-valine" 595556.1713 622164.1464 707715.5446 371078.96 699115.6792 697358.8042 591085.0627 583377.6412 755155.6388 927694.8191 517714.4428 382624.1158 468768.3917 317552.2431 447354.0512 415488.8346 280542.5839 307089.0531 302600.5896 16877.01549 393410.6212 358383.6106 378269.7976 472207.824 6810.447975 6961.124888 513542.3377 374270.0667 405047.6685 378016.3655 "N,N-dimethylarginine" 7855706.582 11803740.59 9505578.436 9180449.481 10092386.56 12342671.31 12408048.8 10853738.69 9993466.219 8394793.262 7521692.6 5477618.547 8665013.186 7576969.863 7595780.082 7874316.481 6529544.482 6045082.953 5260997.62 4455247.159 7786594.382 7385353.2 4954804.911 7252451.958 6955.752511 7263.195345 6398012.392 6261490.849 5810080.738 6049622.722 "N,N-Dimethylglycine" 1193657.466 1287370.032 1490182.504 2116386.797 1380848.181 2170571.295 2514723.925 1596411.804 884201.3456 1035650.703 1002521.69 1076518.457 1415081.801 1603321.782 1707772.632 1343231.998 1079572.776 1053949.033 1024809.175 1479523.478 1112723.35 1105001.155 1184825.658 1680137.864 18777.32337 16720.32943 1346219.971 1194809.29 1273118.791 1231088.631 N.pi.-Methyl-L-histidine 584029.4757 550542.9803 522345.5289 388440.6474 526147.8736 807895.6786 529080.4573 679160.1284 778544.1758 786768.9425 811352.1145 455511.8398 523047.1177 768865.3379 738036.3921 729845.9934 762671.7857 567216.4803 700237.0662 632972.8329 704398.6671 834564.3006 555827.5748 490285.7469 2630.758228 2717.401757 521457.5527 627855.1875 544045.6158 624581.917 N(alpha)-gamma-L-glutamylhistamine 240676.1852 247983.4492 235452.7383 361511.803 194664.8888 180584.338 233666.8444 165194.5063 456199.2292 428149.9353 556329.2809 393402.8463 164067.5168 138631.4648 208192.5138 126982.8059 301250.3452 358780.0201 436669.6443 152884.7264 169303.4078 330786.4055 94232.76835 188531.5291 12591.48218 11614.036 220619.1384 257223.3607 240117.5128 218178.6789 N~2~-(1-Carboxyethyl)-N~5~-(diaminomethylene)ornithine 927503.6851 1065343.196 909526.1357 488966.6736 1341648.314 267655.6225 280401.9882 389069.5694 1145661.996 1195630.896 1239902.221 530259.257 471576.3846 239482.5353 211127.7756 220131.3335 239543.1023 181357.2255 234980.2026 405960.3952 407150.1278 591373.9336 472352.4261 611326.8831 2366.944678 2265.420653 484466.812 561860.4594 483915.7296 530394.7126 N~2~-(1-Carboxyethyl)-N~5~-(diaminomethylene)ornithine 2 158187.0331 363883.1061 244287.6875 93435.18907 256279.3293 352965.5268 607370.3138 293887.2685 281859.1708 356520.6874 251726.7665 293653.6714 332545.8807 366727.8933 357188.0335 355227.5752 278084.0413 277341.7148 301514.1445 145587.0503 335416.2706 626622.8169 401616.3269 632797.8972 2000.071437 2003.780353 276094.6833 295535.5044 285410.9294 326485.7884 N~2~-Acetyl-L-ornithine 1645863.58 1663226.051 2220612.242 1735329.924 1375541.07 961785.328 1291401.152 1635616.256 1545262.686 1366139.51 1063674.29 839670.3053 779005.7658 991884.0885 1035967.627 891546.9071 620648.5111 980008.1908 780422.385 971188.4554 905328.0518 784200.6013 780545.4293 1199994.459 26872.35905 50897.35699 990923.0279 971236.8218 1010021.43 970078.0985 "N~6~,N~6~-Dimethyllysine" 2465027.607 3301283.748 3786942.108 2849367.37 3107264.563 3451444.083 3230822.414 2692919.345 3478357.966 3043859.509 2206103.288 1728102.517 2513345.232 2534861.306 2394006.874 2757067.168 2037846.824 2000165.931 1600359.423 1417322.371 2096554.221 2281337.914 1673853.282 2923689.016 6717.056766 7034.600523 2071016.2 1912249.622 1890158.334 1970883.113 N1-(4-pyridyl)-2-(benzoylamino)benzamide 10204600.92 13694433.18 14774348.46 11974986.91 15479205.96 18944597.46 18343408.46 10973701.72 21257707.99 14171523.7 11095618.01 15199202.3 16410568.96 18010904.59 15232704.89 15248287.72 15185547.35 16573085.21 14795523.74 4604205.31 14372661.11 16350535.58 9852515.776 13102505.57 6612.714552 6767.072915 12177613.49 12205649.2 11353620.44 10351228.68 N2-Succinyl-L-glutamic acid 5-semialdehyde 796006.5201 1257676.434 1387934.66 976569.627 1457649.437 1753163.189 1786460.072 1097830.643 1794336.072 1749746.361 1196561.136 1394313.704 1484924.999 1597227.334 1317567.853 1477789.435 1189334.087 1384568.39 1046589.952 289312.7181 1371838.472 1551169.991 1376330.624 1789100.202 8489.621849 8041.811316 1159710.364 1133345.088 1193412.48 982508.5717 N5-(1-Iminoethyl)-L-ornithine 390894.3443 1481950.59 1141236.116 250480.5934 316129.2673 130414.493 830265.6722 320656.1807 479898.7026 192798.4471 319629.6346 427253.4593 320074.0656 216962.7306 264464.8488 330979.2209 426509.9675 218102.7765 267069.6541 502355.8557 368488.4551 351830.2343 179748.1538 300291.3175 2116.962819 1921.358817 433812.4876 409534.6642 334850.746 249352.2049 N6-(1-CARBOXYETHYL)-L-LYSINE 503104.3787 879671.9832 1004172.655 394753.6951 885011.6138 1247052.501 1567146.605 886907.2209 732373.6523 912699.1487 1235870.486 1536579.94 1523420.188 1060116.188 1384654.959 862709.9755 946425.0198 702101.8157 827787.0639 564671.5498 1363156.958 2417609.731 2404992.082 1701058.468 5621.355082 5420.627498 1182785.544 1160551.911 1300164.912 1334337.815 N6-(1-CARBOXYETHYL)-L-LYSINE 2 213790.157 437090.6722 385502.4645 167019.538 464090.1616 890577.19 884454.5043 447064.3958 554867.0218 472850.0144 423804.3504 637231.5347 831566.4566 836808.9844 855252.8746 768299.1719 551755.4318 690584.9185 631896.7451 159263.7478 1025429.931 1221128.196 833949.2197 1185501.266 2751.448326 2775.875279 478050.4863 549543.8818 535636.0028 583964.9708 N6-Acetyl-L-lysine 410013.5871 698768.1817 654393.0089 296686.0338 760514.2242 1299426.383 1087941.848 619488.4983 647409.8629 505688.4943 513703.2613 561103.3592 944990.2075 1087290.211 977941.649 990336.2833 649230.5092 752886.1027 615189.9842 330797.2579 1028249.266 939062.7218 716060.012 852770.31 125645.0568 144457.412 634708.9767 632903.9392 628212.0017 623527.8534 N6-Acetyl-L-lysine 2 3278356.78 4350615.59 3925964.476 3832573.089 3786629.469 2805109.379 3830207.315 3196754.875 3518480.461 3099241.056 2845923.561 1844784.961 2203638.549 2385383.447 2456124.067 2440910.795 1863944.777 1940750.543 1633053.39 1619886.133 2112141.336 2176940.342 1595283.391 2443096.736 19430.35754 93429.75452 1993323.29 1947774.237 1950201.364 1851214.437 N6-Acetyl-L-lysine 3 1451411.257 2389426.017 2192378.084 1146034.128 2474074.929 5458642.7 3650119.517 2311736.937 4256567.289 2030488.002 1760839.106 2584118.284 4615366.753 4374303.145 4158835.986 4048560.524 3135256.944 3284493.826 2683798.234 1067308.294 3828600.154 4008084.278 2784372.752 3012525.862 64917.42552 143917.1135 3104119.247 2804618.551 2541081.325 2244562.602 N6-METHYLLYSINE 13810947.81 20706707.69 19522637.15 18366923.77 25575630.24 30537219.75 26667453.59 25675229.05 24031696.41 20723221.78 15581908.81 13643307.14 19508206.94 21853202.57 22861975.08 21943052.98 11937632.13 13239049.78 9588667.398 9684824.469 18750462.2 17560852.45 16641302.22 25126271.99 6013.552138 5762.936427 16104415.08 15373915.54 15546380.31 14144716.86 "N6,N6,N6-Trimethyl-L-lysine" 5547150.437 6223044.652 6108597.958 5710283.913 5345083.122 4708504.795 4981394.742 4662406.073 6847738.848 4317216.255 6038872.903 4039907.297 3568337.841 4129435.852 3800731.259 3232220.141 3614486.982 3159476.673 3500868.302 3232385.503 4416267.811 3153419.45 1816412.05 3360755.181 7586.837687 7763.934677 3223527.832 2898452.745 2906181.072 2802314.933 nebrosteroid M 832318.4575 612832.1018 491048.9477 374864.5553 393755.9018 245472.1373 179948.4745 375718.1426 373223.545 520517.9906 590681.1471 1101014.356 649466.1492 482433.8016 476991.152 210468.8025 692951.9904 478432.9007 997762.2117 1766064.28 992828.0591 760918.5332 1414275.4 950623.5305 21214.62536 22817.28758 754173.7282 906961.9897 769568.4063 788233.0453 Nefazodone 2862303.273 1613269.681 4545878.163 1741104.004 2951952.61 2018564.632 818590.7777 1294555.504 312656.7002 1740205.879 1175178.354 1094424.361 1918959.214 4962890.258 526003.5603 4356680.519 1506821.691 998438.224 1313233.358 1931574.324 1131786.631 1471576.74 2326600.499 3223810.414 5391.413154 4492.003479 2403032.653 2317978.365 2325442.397 1967957.97 Nemadectin 116695.304 265213.8887 192281.3854 203247.2366 258132.2632 201274.8127 238257.7991 144133.9163 207333.4394 276129.2664 237914.99 330245.5866 189073.3893 192741.0494 311624.8695 192406.5878 191866.0351 267105.3774 141323.8547 182609.3015 120372.3051 568332.7552 48542.86338 75655.91676 12739.72638 12933.10592 276675.5724 171541.6803 222198.3868 169716.1278 neuraminic acid 10524415.46 15101662.78 16010922.87 12928819.03 18588033.95 20620869.36 17755560.78 13005511.61 20828917.27 20017714.3 15453436.79 17366343.2 17659156.18 18547203.52 18099045.46 20231839.64 18311303.89 18412999.6 15839745.3 4931145.365 21306141.31 21159616.31 19448050.58 26094314.99 3877.693764 3882.280427 14062298.29 14500610.88 14859368.27 14550424.75 Nicotinamide 20572492.39 15569681.67 12761931.62 17044205.73 30451651.39 16985061.25 22120225.14 20277927.81 20146097.41 19396478.58 21604104.73 19483828.7 21841288.67 25461964.66 16487831.6 13251243.21 25273103.33 16235091.35 21665569.4 13192302.25 23494548.51 22036056.17 12496973.65 12609325.01 660969.3359 675173.3894 18022324.28 17198635.02 17193754.52 17420967.81 Nicotinuric acid 191093.5583 332461.3116 417955.6431 167614.7983 172042.334 84500.8995 225480.7536 97801.82009 171613.9459 86126.88204 130485.5949 35536.56563 126473.3998 64771.38873 63493.15908 88565.84971 39520.60437 48263.05762 56544.08704 8533.493885 58897.90057 53072.57882 37227.64927 118296.5467 3516.575523 7517.396437 106354.2929 87650.55294 96366.48107 86429.88535 Nitrosoguvacoline 2398652.38 2839035.653 3019515.301 3151178.922 2175385.492 2809496.993 3183592.136 2631922.508 2953170.921 2207807.154 2415854.419 1562367.691 2232438.829 1556753.419 2026832.849 1942880.828 2108185.311 1980530.915 2139120.081 2083475.449 1924272.67 1621384.968 1001794.223 1676100.045 10221.47628 10206.36658 1930948.761 2002996.763 1960891.86 1844141.458 Nopaline 2984285.971 5674665.487 4441230.996 3322733.932 2902673.408 4431830.739 5330788.271 2462480.978 4480651.442 3917569.666 1207981.241 1015707.452 3644089.531 3671837.757 4359319.579 4393020.691 2592571.132 3571137.946 2451666.564 1361441.409 2017694.075 2036534.039 2404463.672 2895977.438 5217.31195 5071.024495 2589505.95 2702838.017 2477917.666 2311709.83 NP-014287 2278660.136 1768114.1 4054726.907 2042115.331 1744480.073 1220272.275 1096872.238 1416082.239 1095994.339 1827620.696 1736213.225 1423436.741 1194803.107 1277638.209 743762.2946 1274789.699 852505.1888 930383.5726 896115.669 906124.6312 1160275.547 966180.4934 1085288.317 1384436.567 127160.4191 122519.1604 1298097.492 1351065.9 1062565.517 1202511.418 NP-022233 6442902.292 5346014.452 12220336.83 4178448.813 8652573.677 3992938.165 2054569.242 3459794.827 1228341.87 3884384.705 3538935.785 2721950.595 4179326.857 8289244.512 1156392.089 7890842.162 3161263.992 1898730.058 2420292.846 3318320.393 2681581.263 2854694.8 3801927.563 6873742.219 7714.464281 6688.153249 4077859.111 4460048.456 4120280.873 3668567.314 NPPB 296715.1306 265616.112 162260.3219 718461.1033 522870.9435 287733.2938 186406.3072 405240.0116 364919.628 268166.272 369566.5339 516352.8658 471399.8142 399359.1087 432635.923 128448.191 512716.2982 325031.8612 563235.5312 256043.6662 335945.9303 313536.7456 304538.3112 86240.50505 8557.037634 7638.390795 278101.7297 312064.3567 387746.1917 396349.8367 NPYR 16127968.39 18128070.03 18495500.73 21087263.05 14887610.47 17598160.57 20479838.51 17108089.97 18984973.21 15778446.61 17860386.38 10282372.71 14508706.01 12215886.85 13628819.35 12621563.45 14471893.73 13963815.13 14656096.94 14725572.2 13066924.95 11033466.47 7321591.393 11554940.19 417317.7782 371157.9262 13053214.94 13141326.5 13481627.71 13291463.81 NSC 92778 4410871.007 4997094.85 4015627.119 2370465.716 2649186.223 2696320.069 3340623.45 4063578.662 3001835.713 2913862.62 4712611.083 2617557.623 4125442.53 3498785.977 3394706.556 4441192.788 3945945.849 2735915.427 4338177.122 2474949.041 3442464.539 3159814.361 2077052.077 4499048.529 2079.990363 2382.649383 2979092.342 3167897.05 3199332.135 3183790.183 nylon cyclic dimer 93432.25889 135843.3397 102617.6309 321533.9682 14247.35284 24856.34555 64693.02364 132305.684 89934.52563 129605.2575 82469.02974 155287.4658 173057.5883 125324.5264 97494.95106 94914.61677 111164.971 70989.84582 112820.2902 76104.78826 267123.0365 120748.2877 84727.75014 41449.91377 3266.25112 2677.325214 37518.20179 21219.29351 31549.73181 44228.98872 O-(3-Carboxypropanoyl)homoserine 6301531.25 8262805.087 6839383.797 6400306.096 10555832.17 7966516.624 14482415.63 7569381.861 9714253.253 10061172.98 9279957.598 12456506.91 12002373.03 8605045.237 12108348.04 11330778.94 10391799.67 13041627.14 9894080.414 2056024.542 10179207.27 12704164.13 9898985.711 16743309.19 7493.403041 6490.786229 8524947.974 9558693.152 9761949.24 9182936.643 O-(3-Carboxypropanoyl)homoserine 2 8644366.197 14423044 13026867.11 11797408.48 13861538.41 18008120.43 14934883.79 11337978.94 17878622.16 15239547.76 15780337.55 19918770.32 16856801.76 16445060.39 17083686.61 17375523.65 16762247.09 19083256.53 16353622.17 3521575.092 15016410.12 14831918.89 13340216.45 19712305.82 13154.8735 12786.0259 13465673.47 11806104.62 13093140.31 9645774.713 O-(Carbamoylamino)homoserine 710885.3062 790206.3562 642094.7909 1013730.132 1156588.703 980898.01 491747.4668 950416.5027 1000147.82 782402.617 733325.4425 550529.3459 723620.9878 946120.6672 771434.8258 865727.8385 654600.6326 718973.4076 966810.7657 317989.2693 931493.1546 566415.0168 1050854.053 1153923.987 204397.7495 223654.2158 678396.5961 527489.3779 404923.0052 673646.9657 "O-(Hydroxy{(2R)-2-[(6Z,9Z,12Z,15Z)-6,9,12,15-octadecatetraenoyloxy]-3-[(9Z)-9-tetradecenoyloxy]propoxy}phosphoryl)-L-serine" 467906.0172 452650.6612 578985.8756 574443.5206 461039.7434 449229.7999 365957.3663 452190.473 517229.4978 328504.059 443152.388 517102.8719 387734.3277 399097.8946 400317.4547 342666.7143 456936.946 444559.1609 538392.6641 165951.6896 402148.3748 85241.3628 3248.429223 18081.07984 930.6247281 929.0421929 218630.4306 239435.3102 208296.1284 253917.0691 O-(Hydroxy{(2R)-2-hydroxy-3-[(2-methoxyicosyl)oxy]propoxy}phosphoryl)-L-serine 72169162.63 76952021.01 69183622.89 57350628.46 97006556.94 127327932.6 96952092.04 122556772.2 80681848.46 82481281.3 94870034.34 96225453.48 109328073.7 114896760 100459953.1 107752293.6 115834521.6 101930626.4 116874083.3 138631048.6 113028848.3 112943055.6 99018256.43 106830552.5 162803.2326 141636.6936 90841338.68 97406851.75 100789391.4 102190942.4 O-(Hydroxy{(2R)-2-hydroxy-3-[(2-methoxynonadecyl)oxy]propoxy}phosphoryl)-L-serine 2106965.137 2037835.172 2024444.933 1806343.511 2387383.393 2984089.985 3015146.444 2810663.534 3134367.576 2662273.63 2971647.105 2829712.505 2750001.223 3352426.09 3103841.81 2955481.455 3493101.071 3040256.742 3875944.117 2847803.887 2517768.603 2794036.743 3098349.132 2635958.637 5214.960945 5017.301662 2550127.267 2623503.927 2690844.495 2717849.187 O-(Hydroxy{(2R)-2-hydroxy-3-[(2-methoxyoctadecyl)oxy]propoxy}phosphoryl)-L-serine 257988902 285063881.1 280658841.2 250318877.9 251258898.8 215388379.1 197378995.7 220669898.6 317593435.3 331762537.8 272670057.9 258338134.1 244898391.6 226151363.3 230598324.7 216250801.3 317675961.7 310265346.6 286421222.8 317001595.6 190116385 196539669.8 214467406.6 209443484.5 150119.951 46468.44507 212690458.4 227018414.5 233990521.1 233181708.7 O-(Hydroxy{(2R)-2-hydroxy-3-[(2-methoxyoctadecyl)oxy]propoxy}phosphoryl)-L-serine 2 203204603.6 210050202.6 186385817.2 175444521.2 190908900.6 199043063.5 173412810.8 202191821.3 254119755.9 234787594.2 229856929.1 323702330.2 216043046.6 194821893 203099714 183915048.8 224049761.6 241471764 229132506.9 268529713.8 228528436.8 251434192.2 234719892.1 252284709.9 24387.13576 7102.707531 223716553.1 253188600.3 257054557.9 265818036.5 O-[{(2R)-2-(Dodecanoyloxy)-3-[(9Z)-9-hexadecenoyloxy]propoxy}(hydroxy)phosphoryl]-L-serine 265517.1592 126123.0194 361512.0323 137942.7838 201487.1073 138191.4027 71755.23086 139322.7374 78972.76377 83107.62636 100125.6267 75879.84605 144351.2553 369591.8557 69066.30541 277741.8489 73875.99568 70867.97337 64719.9755 62075.55799 99248.14988 98867.14151 182712.927 171512.9314 1523.271758 1382.523868 116944.0481 147763.6074 201226.1161 138174.7672 O-{Hydroxy[(2R)-2-(pentadecanoyloxy)-3-(tetradecanoyloxy)propoxy]phosphoryl}-L-serine 353993.8027 485118.3628 439052.4748 281400.1102 326500.5367 414799.781 278961.8607 412503.4244 334799.4866 331176.6863 257521.6612 416081.4637 361929.4932 324369.187 388431.3895 271130.5364 322266.5321 253071.3135 229674.4158 294264.2988 355679.7502 296245.5462 355018.3143 326410.6762 2029.187063 1841.693402 308133.5214 454675.8276 403858.6785 338624.7422 "O-{Hydroxy[(2R)-2-hydroxy-3-{[(7Z,21Z)-2-methoxy-7,21-octacosadien-1-yl]oxy}propoxy]phosphoryl}-L-serine" 479213.9032 594928.8785 371550.9606 378770.969 567654.0669 686661.2798 441436.202 581650.5745 548032.8534 338110.2474 414763.2786 608570.3187 446791.6359 318903.7654 409234.9437 493446.4866 459493.3562 276254.8758 322848.8093 239602.492 390856.1195 439864.3587 472263.4124 683411.3107 1961.900716 1780.624206 604555.4174 552726.7816 521952.0832 571861.3121 O-Acetyl-DL-serine 919318.1883 1143690.248 1142347.783 969893.6747 1328143.59 1456934.579 1133565.673 1155578.769 1155006.326 1332854.752 1121394.182 1202797.515 1749266.149 1403782.633 1875804.421 1551373.368 1363210.473 1562227.505 1094127.602 3276197.719 1424139.969 1143559.849 478564.6593 1368273.444 5031.224549 3545.029974 1202314.118 1486023.979 1552212.112 1598715.455 octenedioic acid 686541.2037 895083.7017 609629.5591 786372.6005 748436.2167 749644.071 752088.3353 985148.2233 567847.0702 635070.6494 739921.202 576661.0461 703681.3462 582510.7305 479479.3636 508152.4476 545503.5908 458593.1303 485216.6255 452461.159 633282.5973 613184.1569 488124.7696 504384.3838 21530.75349 21086.0583 383616.7016 371537.7869 402060.6216 390892.5377 Octyl-2KG 240845.0516 353540.7037 396509.1306 295369.1853 447531.707 325052.2572 332691.2575 486121.1797 398191.5845 499000.724 486069.7707 259049.1037 286972.5191 235789.9927 232182.4568 305393.7182 202336.5846 244976.1612 173941.7957 106202.3846 324888.9249 249542.5598 257523.5639 369413.3251 11491.35212 7667.061986 254328.6938 265765.0565 268870.7126 288739.951 Oleamide 616843350.8 609506174.3 555662341.9 566334038.7 521136327.2 513306025.3 555579094.6 545268896.9 563415090 535209519.4 521249724.8 531195687.4 537900386.5 564084420.2 568232449.6 611902229 609500402.6 547461039 632373169.1 589040648.8 582281388.9 550073542.8 670807817.2 548392613.5 1613226.335 1680727.541 678824484.5 649795159.3 655475882.9 641672615.6 Oleic acid 3922667.971 5150256.047 4685692.872 2666622.691 2997282.761 2409695.23 2887405 3151514.706 2218697.548 3022133.622 3654719.807 3603793.098 2776309.171 1556905.881 1643986.346 1888165.886 2320531.432 2596826.938 3547686.655 1799165.176 2107645.239 1739287.798 1476482.44 2405290.804 68427.7603 63072.09631 2753145.947 2718950.46 2937618.921 3523814.479 Ornithine 102285375.3 101311734.5 93061523.88 173412026.6 150357423 101339307.2 82211629.53 76769004.28 147360381 135906031.5 176187187 197920706.9 95407823.83 70023430.43 59513781.88 70551257.19 48414501.11 66047617.56 65023302.47 99214856.41 147151388 64594288.9 85069850.05 101687336.7 60953.29105 5935.852378 89115526.13 88587984.37 86101381.56 85584974.92 Ornithine 2 565680.1715 397815.2623 420906.8938 842711.6219 683016.0784 362847.2896 483360.5591 365442.062 693156.5947 547156.8421 920259.4523 1037445.612 444416.2116 370212.5653 397398.019 434695.9802 263150.6504 437722.9217 397770.9392 532783.6309 853019.4902 446874.1503 542776.2506 625657.8855 2526.55352 2592.15783 544731.694 539817.4705 571026.5908 551749.2244 Ornithine 3 8465973.341 13342343.35 11734176.62 8797917.618 9808548.856 10152776.19 11859723.84 9500418.383 13106685.94 13382546 11849135.21 7571710.897 9427037.438 9124854.282 11096019.94 11198082.79 8926300.876 9748400.318 8484113.876 4274362.016 9441695.879 9250368.698 9019409.336 9315828.331 2962.521925 2883.787458 7534272.38 8120555.963 8413531.464 8602069.775 Ornithine 4 5796859.408 7123133.454 8000352.385 4942001.292 5862559.049 7558149.151 7935802.438 7075151.912 8584338.862 7966341.055 5718248.216 2886838.003 5179457.103 6255381.255 5978267.492 6389643.428 5140257.439 4622848.222 4196017.33 5572144.387 4002737.413 6696417.973 4831401.987 6412358.621 2768.403431 2837.723993 4401772.793 5320995.55 5599434.739 5688351.81 Orthanilic acid 28558.93489 23199.5561 17011.11014 30985.50689 50438.74265 293624.0672 30044.53955 60912.97031 99772.46343 18372.53371 34504.32349 16131.92825 55324.20491 428087.8085 133644.6569 240542.0885 36751.01952 89611.16504 227437.1383 5424.987681 103943.0581 69212.21646 30915.55948 62714.55849 2093.706971 1832.348382 56897.53056 62193.74487 73878.70366 76983.45555 Oryzaemate 364954.9221 322253.037 423894.6378 235510.4226 271639.3371 253827.9619 251373.5181 224138.8961 230819.159 261291.6961 392523.5517 389258.292 245399.0352 234735.204 267694.1135 277988.262 304312.5496 458244.1307 439442.7551 26643.89869 200001.8292 195210.3658 222305.0435 249060.9071 3984.076515 3556.363157 311109.407 302334.984 309118.2302 303838.9217 oxazolidinone 159905.9058 171835.4323 193999.9814 270266.3667 240513.3107 745704.4293 606128.1004 708492.644 244445.3809 269457.843 357727.1874 295876.1525 208576.3627 614851.127 559987.6007 473056.7165 398379.1382 487420.074 331890.0262 623545.7021 291902.1159 103606.3131 123482.8465 192060.1715 16980.39088 10228.57935 322766.0593 341581.322 337475.4237 310504.1434 oxazolidinone 2 12747311.35 17444642.87 19215731.09 10677297.49 21142449.5 19873437.76 18621879.26 12769821.81 19141505.22 18943517.08 16329805.36 18450627.04 17091114.92 17390842.61 15417968.28 16335100.67 15422952.13 16323916.27 16882070.3 6952748.011 19878771.24 20239349.72 20497041.22 19835580.86 138124.1703 121210.9104 16496052.68 14964700.78 14519713.82 15510080.23 oxazolidinone 3 2769517.53 3586817.764 4089729.535 3580864.713 3913575.689 3455856.837 3672396.361 3377300.551 4338583.763 4319980.382 3142758.67 3108236.663 3135934.707 3589820.411 2978594.253 3860101.857 2811471.264 3120143.182 2643850.115 1017489.741 3682611.896 3973189.619 3305918.366 4329571.877 54390.53619 9336.802887 3136111.624 2821527.262 2756074.67 2813927.152 Ozagrel 266663.7354 501020.1002 375572.8658 415380.5565 321634.3747 281838.0375 387839.5245 389311.0544 217584.3318 209719.9581 218484.4437 213966.5971 209467.578 337852.5639 290375.8493 238905.5452 146607.8162 210962.8745 249050.4288 98252.22429 188596.4991 232240.9997 176435.8061 290857.2481 4039.720187 3335.079555 220946.6051 236709.594 226967.2724 293435.5356 p-Cresylsulfate 1182365.606 2076469.982 495196.3277 5207011.954 1143108.304 8366674.347 3246184.677 4344411.506 23890459.06 16115810.7 31475819.34 27068908.06 8534824.531 18297050.05 4134359.822 8924334.859 38477190.53 19846928.74 22392458.9 27191771.2 16327270.89 23328787.65 1895441.748 19429795.75 1841.58191 1463.481522 12101815.42 6660771.839 13421804.78 13192225.88 p-Toluenesulfonic acid 138557.8631 167977.6127 179752.0515 207735.1668 150770.0431 211220.8942 227694.677 225875.9416 231916.4172 175071.5661 190032.6769 164573.4331 201233.7554 218163.7156 206317.7614 214208.0335 209745.1633 193144.6246 216223.5879 196965.4434 227231.5887 215154.0177 222212.3955 199490.8059 1234.629148 1187.8338 162777.1042 180890.7906 163169.9824 204213.3615 Paeonoside 396141.3423 453177.6576 368377.371 386681.2939 450591.8701 393871.8056 374555.7063 412628.0427 480530.1148 491476.0016 324014.5643 305357.5398 288395.945 340332.9538 357099.8176 359325.1715 304175.4312 322906.2331 323495.306 425047.4532 326167.448 286917.0398 231535.4078 323763.9676 9429.776875 9442.517119 229498.707 239377.7517 248615.0998 275596.4645 Palmitamide 43641170.55 41756225.34 39465424.65 41324516.26 37979642.04 36970155.02 40315169.53 40091026.84 41169894.62 39214966.16 37069225.84 39961868.21 39207560.48 40397261.12 40741694.97 42499657.16 43496372.61 39194012.78 45178032.11 38616724.58 41318368.67 40009856.14 44856005.51 40756808.05 1107530.93 1263695.069 47185678.9 45918225.87 45983924.57 45312851.55 Palmitelaidic acid 284589.8685 331299.5256 268334.2856 255707.2343 128054.0139 122148.9156 144113.1606 176655.6605 115121.9025 138646.1762 261164.1799 286424.8295 151713.5304 62721.7056 88621.98954 107161.3001 169455.5197 209456.8031 288678.0751 137605.4024 100021.9233 73221.42187 55419.30675 88728.66064 2525.385478 2480.636094 165107.2237 157083.9044 173368.8476 212709.5773 Palmitic Acid 660681.5826 857150.5684 669999.3392 555135.3863 540864.1174 367456.8617 375606.4699 462548.1642 512303.795 580249.1832 817247.6112 929564.6797 502159.1813 244286.9883 274237.6829 244888.9236 345633.6399 391393.2556 471137.9945 384752.1654 343259.3722 330831.8946 335981.2773 501304.9176 105506.1642 94378.96426 496263.5006 509236.3693 549168.9236 599031.6234 Palmitoyl sphingomyelin 8769590.044 7535959.812 6719696.851 12876260.85 10943386.08 12393242.51 12869226.85 12038781.95 7611582.768 7661992.218 7560487.42 7438103.61 10047490.8 13687868.43 13319144.98 11146348.97 9356542.443 7865033.412 8652478.324 13141656.69 10706903.15 10853466.4 13758978.95 10322823.34 55993.45774 65056.26539 13075170.42 12077601.01 9744970.838 10679596.97 Palmitoyl sphingomyelin 2 4504187.307 3649567.748 3947473.289 7340944.209 4923525.839 6333545.338 7674167.7 7030687.146 4219894.073 3506823.289 3877020.374 3155732.696 5065683.804 6141374.303 6464140.787 6151462.847 4456441.568 4213334.271 4319290.831 6336412.477 5192023.122 5202086.34 5125455.049 4029873.878 172294.7834 125977.3526 5305013.304 6409184.321 4788594.75 4820910.106 Pantothenic acid 4452259.178 4903261.67 5770270.469 4476556.06 12036391.19 18626993.77 12035557.81 16827626.45 8926245.655 9482825.446 6503594.251 6127040.122 13787305.13 13614812.72 13529791.86 17027642.53 6969465.173 6827633.782 6476817.941 9611257.216 16038937.03 18245595.3 13292478.2 17837218.32 6057.918206 4937.180922 8888304.756 9306459.153 9492307.632 9683918.768 penicisteroid F 55778803.27 55348413.54 42903447.48 38594603.39 44507974.91 38472238.75 35854785.17 39097969.93 27536739.93 54933319.79 48464178.14 48862363.01 40422000.56 38618091.34 40404656.72 42401883.09 44135910.12 48019456.46 50479791.52 29346297.9 37258739.91 38546714.91 36715828.2 29697085.1 12331.14166 10099.65158 32507406.55 35035838.19 33770331.93 40244116.58 Pentadecanedioic acid 132856.1078 227980.1054 321204.5531 379537.2384 583477.6354 773076.0452 679137.1775 611917.5688 107920.4349 192484.3179 175199.2118 99322.75761 568535.3506 552918.667 707604.6036 685937.2001 115374.8467 117372.7024 198094.017 60344.1048 448566.3534 638042.2023 545479.3433 781912.3227 26173.03746 28914.79231 371493.9694 398550.9432 421028.256 417410.0569 Pentahomoserine 1645863.58 1663226.051 2220612.242 1735329.924 1375541.07 961785.328 1396764.373 1635616.256 1545262.686 1366139.51 1063674.29 839670.3053 779005.7658 991884.0885 1035967.627 891546.9071 626665.5821 980008.1908 780422.385 971188.4554 905328.0518 784200.6013 780545.4293 1199994.459 48134.17541 50897.35699 990923.0279 971236.8218 1010021.43 970078.0985 pentobarbital 875570.6904 1519107.986 1442006.523 653565.3824 1512459.184 2895154.708 2645230.202 1324258.973 2041853.266 1303385.726 1297582.426 1939928.684 2713381.358 2614048.295 2591254.759 2236941.469 1677426.704 2162321.537 1950258.444 640598.7488 3115897.306 3286282.17 2390434.517 3011401.69 10532.49034 8545.024894 1705421.604 1592120.357 1572831.249 1644616.111 Perchloric acid 17195.30378 42078.9314 34490.39621 38112.46835 31845.84415 35679.80881 48179.20337 43165.41573 62706.06358 42291.2493 47607.1888 56731.78959 41621.63849 29365.57698 37993.42956 60628.6861 38187.15029 268743.5051 44854.45668 29591.53426 36199.32421 24654.01783 30343.01318 54728.89579 15631.86896 16226.11297 52336.8038 45037.64648 54463.08608 56147.18584 Perfluoro-1-octanesulfonic acid (PFOS) 962772.6766 689439.8744 760100.2696 543998.9739 810594.4351 784851.2028 778650.267 929954.737 621510.4151 762556.7818 974292.3242 682075.7639 994332.6044 904900.3479 858484.1317 959905.6646 1058992.363 846248.4853 1050809.665 863370.8107 937761.0194 916084.1112 1069236.027 796063.6165 1473.017958 1425.674165 908761.0654 1013189.655 1071933.083 1071288.324 PESTALOTIN 3429781.246 3248126.58 3743837.004 2294419.232 3816592.958 2426198.433 2659930.961 5295381.154 3030345.542 3872226.631 4752034.366 2640137.373 1892191.56 2258187.051 1787640.048 1624942.642 2312613.688 2249569.96 1622958.699 1217894.146 2556054.004 1846943.167 1258074.057 1185751.738 11493.5858 6746.207604 2197097.67 2290669.26 2414670.488 2363920.29 Petromyzonol 239679.2556 251964.4348 261693.4731 509203.7322 420434.3021 452887.2232 398364.738 488407.5055 255369.755 301693.4253 297555.9357 298018.0739 418146.489 420356.5873 434636.7305 425468.9105 342838.986 292514.7634 351607.6643 165546.6376 408901.3442 391507.3148 353193.729 288479.3732 31067.20887 28636.98463 326334.5762 322156.7408 350287.2073 385543.972 PF-6274484 277282.028 313859.8224 299372.4096 358819.6409 275422.1765 314807.5493 375782.7731 380372.0816 373813.1274 282805.5897 433964.4084 151935.8865 248265.2991 203257.973 381691.0805 111913.511 309820.011 239560.1517 250574.8399 267863.9279 229796.4124 166160.3361 212378.218 197791.7699 5864.264898 5899.878037 465789.2471 435521.429 498804.6734 439495.6182 Phenobarbital 1300753.785 2435347.616 2870392.58 921534.6166 1487515.943 952820.9813 1748913.62 1271697.049 1932034.817 1151280.7 1013190.522 635386.7913 771775.7886 1096233.689 1227034.693 876079.5888 672138.8229 910813.688 1133740.616 589536.6674 851885.319 919828.3808 869105.5528 1042982.293 4176.757197 3540.134938 981204.1357 1000572.038 1030791.327 977596.8392 Phenobarbital 2 640390.3411 1010032.429 1217978.79 472383.8892 692067.5755 532818.1049 1020796.771 1061814.849 767778.7173 465686.769 511544.8631 441588.6259 597429.9153 975933.5669 1215944.179 836165.4985 578576.1942 831686.0237 938986.0496 602363.3197 707205.4257 794719.2352 753472.7947 801723.3549 1203.024342 1213.327963 658657.373 696703.496 748911.691 768315.6631 Phenol 1278311.191 1719136.635 1970902.887 1323170.259 2144812.905 468705.4349 506598.8124 1339038.272 1060332.971 1447666.568 1796171.281 511887.423 1326109.444 1341109.624 1632607.78 1639223.36 573974.3319 587113.8915 821966.9394 221836.5782 1923350.087 1487859.639 1068139.482 2299625.908 2284.630715 2391.322927 1259551.552 1260340.938 1266345.572 1292621.603 Phloionolic acid 86017.40278 67496.33548 53111.36545 1032559.163 137510.6596 163196.6364 56147.29369 37584.59954 70213.44349 65978.47171 117484.879 67428.71143 64483.26401 50319.69132 80658.30537 74988.18696 32515.35365 84312.84546 87822.47305 12721.54232 123770.6746 90027.15342 103985.8454 119092.7176 9642.976402 9505.244887 114176.1415 110540.6049 129742.6319 127752.1788 phosphatidylserine O-18:0/0:0 39632.07204 9633.898207 84720.3337 951445.2461 39917.64952 36469.33472 17738.26725 5618.719836 5635.736814 6050.407709 5815.202037 5596.110796 20945.28378 13512.43867 44577.56091 20100.08908 5062.2904 7315.32417 18876.72926 6277.995007 29304.17389 77839.59796 19614.52914 8566.295607 1203.013835 1189.292549 98715.26999 95445.00938 105505.5137 94814.91733 Phthalic acid 407122.2131 314772.4449 318211.5414 190922.799 608432.5592 411577.0391 326937.5568 878027.7183 300612.2204 472800.0134 756269.6918 260079.2668 291165.0619 376286.1417 277008.9713 251160.1179 267050.8881 311415.0516 170354.1634 82256.25746 374811.8622 233529.7697 137116.7648 151232.4026 5874.327215 7010.656694 278954.0565 276032.3745 288040.2648 269943.037 Physovenine 115005.517 249542.2349 207164.2638 185228.1737 432661.6086 28679.79415 28688.0124 32017.35946 495733.4808 506094.4794 581361.904 521337.8796 270345.729 31939.00633 26448.68803 31107.62176 29727.75258 29928.71462 27438.92063 32688.08254 112158.7022 262406.3009 155898.0134 222628.3184 3602.886368 3142.084725 158789.1418 124076.2256 130292.955 87839.60929 Pidotimod 173708.7308 307004.8166 443339.5415 300278.4376 177187.9452 201231.5687 195867.2856 171916.933 185442.6952 155762.4968 164107.8643 108549.404 160511.4186 145354.693 162070.152 171903.0584 132728.9433 137273.9558 123581.4503 120554.1038 131635.3347 140476.4635 70715.41627 206734.5065 2460.267529 2395.074443 138733.85 147865.5723 160754.9558 153302.2566 pimethixene 317568.1695 556158.9232 432224.0707 296316.1627 490539.2618 326160.4581 1283281.465 764907.3459 189319.1031 758280.0843 989840.9153 1588699.599 530116.2793 408940.1042 553946.8618 382928.9031 795562.5423 665720.0321 539767.7142 389663.6689 973435.2243 1214516.073 766677.9997 813960.9585 5133.337674 4934.32202 540582.4149 534978.9136 570101.315 488557.7522 Pipecolic acid 2728572.939 3168335.85 3340231.833 1968540.334 1878920.538 1842156.393 2025519.551 2087143.341 3182802.327 3059059.524 2710153.482 2632129.95 2011588.525 1953999.246 1998398.968 1979537.784 2906872.92 3054459.053 2880081.716 2360030.106 1729409.474 1610151.452 1729715.101 1757007.831 214467.8144 183558.5931 2146429.92 2189828.348 2231847.94 2047406.741 Pipecolic acid 2 2424139.364 1050335.802 3277189.956 3671079.856 57103.51753 42065.5937 47682.79609 47078.04323 4563479.579 3253975.289 510342.5999 974037.4773 50411.45494 347155.618 193007.5605 308343.789 2294589.585 2724679.433 2281330.937 938844.8941 38131.09142 94057.46273 134112.1697 137165.2203 448863.4806 28016.15921 1010908.896 1519123.251 1399746.684 1286123.444 Pipecolic acid 3 3163107.059 4151132.591 4354152.703 3269539.146 5647759.076 7744903.992 8099737.095 4303352.011 5949469.885 3221713.981 3258690.98 3656548.686 6110987.029 6797013.177 7766272.075 3436914.705 4216620.437 4079673.927 3582450.143 2664086.743 4747109.91 7051532.605 4840418.333 4702941.452 111559.7938 31126.59718 4862034.888 5185602.295 3238257.934 3711814.261 Piperidine 55936352.18 62543439.64 69501969.56 60058218.02 69975904.59 66274856.26 68305551.9 50422619.22 82213124.84 86471626.74 47556223.1 51561272.05 53948181.65 58608612.85 45813680.71 63685193.31 43286613.58 47038122.16 37303964.8 50645594.86 55896155.86 58911865.81 126953860.9 85414960.2 58795.04368 72054.62197 56921724.01 56888803.59 56793559.92 56399771.82 Piperidine 2 22522125.04 15143131.84 16356012.02 17551277.51 16750951.31 14957245.58 15996329.53 12357654.27 19760075.44 19879032.18 11560642.46 10875834.52 10960200.3 12793195.2 3822357.686 12645906.57 9023906.377 9098133.856 2487004.872 14527480.68 10549912.23 12103212.07 11734993.14 15707365.78 52666.19114 57773.19636 11520447.97 10991591.44 10997621.25 11003906.22 Piperidine 3 3655584.027 5390397.658 5587456.243 3885317.672 5423028.485 8288615.322 6822584.454 3663212.295 8308605.764 7262285.472 3262442.089 6164267.764 7814246.848 7951131.294 6877486.444 8255545.717 6274763.628 6412773.202 5456184.975 2889680.739 7298749.78 7817608.66 6871783.632 9295179.465 62023.92606 78153.97278 6002676.159 5702339.915 5612804.334 5704479.044 Piperidine 4 1648903.775 1007134.028 1995885.091 889424.7959 2455507.408 1363306.94 1308851.436 1814193.804 1273709.513 898935.1262 1630429.003 836699.2127 2023218.089 1993047.559 2162356 1999729.822 1148186.914 1838052.887 1239878.276 788682.7476 1817049.766 1296606.454 1137353.388 1707107.21 18733.64723 38498.19595 1585860.732 1380815.219 1483352.088 1291114.999 Piperidione 111515.4272 320708.8587 133917.532 585597.469 93232.57505 160691.2225 260253.7429 354231.3104 167077.0645 178575.8237 102902.6001 423567.4411 288334.3524 207361.5044 128670.0085 157130.9551 196865.156 97951.89276 211834.8211 62265.04208 310800.1567 115829.6895 91551.27671 90744.7712 3090.627135 2054.025119 117195.9498 101829.0714 116041.6069 108754.8814 Piracetam 137648.0685 164819.12 244303.808 176986.3904 136664.2971 123317.1379 132568.2168 140447.0251 159675.5489 163465.7733 184633.3027 122430.3744 124414.8099 129844.0594 107882.1624 136544.5901 102916.486 122643.8469 115022.0254 170739.1705 136771.2113 112638.8771 102794.285 131936.3472 35689.11434 33565.30219 121398.5982 114581.5008 121993.0596 131329.9567 Pivagabine 752639.8169 1257536.359 845293.0024 835931.2478 459871.172 301495.1864 366313.2274 287935.015 858063.955 614046.8018 564926.6099 730715.1498 226181.2132 293867.4124 277810.0885 308093.4907 386281.8557 372484.4361 596839.7503 273218.706 206614.736 300847.7081 221763.2865 407825.3834 28892.53153 18305.81497 423934.6203 435296.4221 410138.5297 396669.6716 pladienolide B 31310.19937 33965.84959 144148.5656 1775132.362 740442.2365 449927.3252 454424.5141 242256.0033 77216.63599 62036.69394 101334.0557 51104.41836 196873.0137 154136.7703 354771.9135 297766.2666 32667.91181 50659.64799 96932.05674 4246.301289 607209.7309 293053.487 391468.5853 174656.3396 1089.289303 1078.405263 240126.2617 279423.5513 283460.3984 278568.538 plastoquinol-9 371831.1451 328905.5359 226073.1412 93462.92151 237269.8333 300508.0524 267216.1551 226023.4084 292789.2433 299412.1164 327332.8416 291842.1513 235433.8311 227981.1762 364202.7125 332237.3778 347306.5615 329730.1334 231772.8929 273578.0505 323613.7973 184607.1088 280217.891 257428.1432 3126.406047 2816.245966 270285.5129 346417.7415 310642.6996 163881.3436 Platelet-activating factor 342892020.6 394493325.5 319187594.5 268587539.2 460724192.1 562336803.8 450728757 558689554.3 407738770.7 402437166.7 438157579.1 424148654.9 451963046.3 429444397.4 394828570.4 401544887.3 486845540.5 456073682.3 435469146.2 521961204.1 402091127.1 441162225.6 126363137.6 396380173.8 29499.66122 8269.069039 135873493.1 116787832.6 126993575.4 130119317.6 POSACONAZOLE-D5 1140432.393 1225584.284 1289197.228 1507455.092 1131568.093 1149432.79 958587.8158 1021376.899 1372650.195 1266429.776 1257518.68 1084440.283 982867.1615 976486.2783 892256.7634 948286.3295 1035648.839 1032039.773 926778.4229 453911.8189 890332.775 376798.6129 2856.840678 253627.1484 771.1216446 787.7668074 613449.7095 676893.1859 636808.4014 690289.8586 PP121 383543.0202 667622.6271 509385.9978 569298.1979 770213.8248 20687.18063 19772.39622 18722.78949 646694.3981 809747.8931 1281901.736 1333170.362 520693.2151 128886.9282 130972.2786 61085.61352 367765.2438 221622.0284 306647.5392 17748.71538 938616.3793 840846.4798 449405.9706 1141645.949 13234.58226 15239.24356 503298.43 492110.9901 460711.4368 444899.5068 "Pregnane-3,3-diol" 53071.75377 42894.35695 42726.01179 121770.822 93749.01491 86304.36323 100358.5942 129226.0443 37214.75655 45054.09784 55729.07657 41300.83891 116821.223 98399.98564 98549.87902 102811.3392 84990.24905 59163.27947 76846.68376 31928.06058 80774.32936 64070.68847 84219.22162 63399.60583 3032.36718 3136.162054 68222.62473 68567.29279 75232.71177 67840.21806 pregnenolone acetate 4956.108672 4944.855635 5538.844797 6378.511639 49218.64322 100928.7596 140643.8729 208773.3923 4855.699985 5395.898301 5364.065882 4536.299851 129486.0014 23807.65989 143303.3429 87768.63373 4197.953447 4218.70915 4472.782761 3772.677728 55523.33118 97794.13332 19777.02525 129780.7686 1955.582712 1639.958246 30532.48813 39241.95692 43057.67002 35668.28383 prohydrojasmon 1356720.814 903862.3308 2526201.463 2094637.946 108409.1293 105593.7374 127830.4531 86888.33121 2523324.124 1193312.936 593937.4706 981088.5311 120081.5536 92300.07185 125874.4071 85372.66125 653654.495 809283.6524 449493.6394 617052.0264 85153.43504 147134.7045 110264.9268 100867.2518 2565.640953 2574.768866 645215.146 659295.5854 661901.2235 676916.9558 Proline 6877668.063 9817455.717 9765325.617 10791594.02 11184061.3 9480911.46 3562051.535 2423734.581 25476687.55 19446712.71 2274054.633 11981492.47 12141335.93 12686143.27 13064790.45 25120374.34 9833764.675 17287131.75 10016393.28 4885495.282 13864785.96 15593817.47 14859892.8 21198735.95 419924.112 363810.9493 14888630.51 14818741.32 14758221.51 14429343.63 Proline 2 57466288.43 70599287.45 97479807.82 68139699.44 75059889.1 68653809.11 65961030.61 54713670.13 109456421.2 122680794 65885335.89 46175776.99 34416134.71 43323788.85 33894074.01 69793958.64 31516153.38 53166062.35 35230793.55 37975457.7 51816463.35 54715274.06 69129694.73 99995185.57 268729.3596 254948.318 62358606.22 61807233.21 61893183.48 59894156.6 Proline 3 77753744.34 99455862.39 136166795.8 124276480.4 110963739.4 104779803.4 94527860.59 71213549.04 198898366 201414201.8 92136297.36 72330190.96 50521037.75 65027838.06 60822817.54 103901887.5 53559307.38 94397408.25 58657861.04 53538924.71 84310376.21 83860045.15 100165395.2 168121628.3 449599.9753 90762.64866 88758739.23 91096318.44 88376865.22 93120614.41 Proline 4 8568968.794 9664346.635 13796050.24 12030630.1 12856991.82 10310054.28 10043443.45 9739791.227 14938696.35 22697952.76 12410419.63 12479356.99 8919976.246 9228987.96 7573780.263 9676293.339 7217512.63 8405282.217 7767816.602 7226743.53 10205887.04 8318009.592 8549415.627 11946259.44 2552381.469 2283231.145 8695219.783 9620918.028 9032501.961 9041059.587 Proline 5 3441304.472 4715873.037 4837183.519 3495609.411 3961784.66 4543439.115 4292106.149 4033360.601 5413976.884 5204668.312 3866583.959 2814704.649 3400285.476 3403974.956 3101236.641 3564287.479 2598733.294 2939582.31 2539356.194 3445950.053 2812314.609 3601868.804 2965608.37 3985709.525 200093.4899 210563.1778 3337707.841 3073694.047 3212942.022 3410639.493 Proline 6 3441304.472 4715873.037 5096333.8 3580180.692 3994166.508 4543439.115 4292106.149 4008629.08 6069652.786 2711563.88 3834042.635 2814704.649 3400285.476 3403974.956 3101236.641 3564287.479 2598733.294 2819860.578 2539356.194 3445950.053 2812314.609 3601868.804 2753702.932 1807868 179932.5902 216006.0386 3337707.841 3073694.047 3349748.763 3410639.493 Prolylleucine 2576387.76 3278878.17 2718499.113 3071746.965 3394101.925 2077434.965 2326724.242 3883431.361 3304427.48 3393227.784 4595232.381 2270557.488 1843319.9 1801603.688 2062858.761 1775070.457 2504342.892 3190243.121 2282285.409 2085982.144 2512124.365 2567878.238 1555308.393 2048756.273 13318.60358 13988.62745 2560388.204 2377814.47 2257312.999 2348662.131 Prolylleucine 2 2576387.76 3278878.17 2718499.113 3071746.965 3394101.925 2077434.965 2326724.242 3883431.361 3304427.48 3393227.784 4595232.381 2270557.488 1843319.9 1801603.688 2062858.761 1775070.457 2504342.892 3190243.121 2282285.409 2085982.144 2512124.365 2567878.238 1555308.393 2048756.273 11056.14845 11907.36089 2560388.204 2377814.47 2257312.999 2348662.131 Prolylleucine 3 2971123.654 4280417.786 3317273.186 4494542.402 4706983.726 1889999.693 2916883.26 3191031.537 4570828.399 4314648.894 6565624.744 3305892.933 2404360.468 1815938.506 1945002.628 1675023.943 2836398.666 3053781.214 2302261.569 6982068.365 3741283.695 3135603.027 2042387.349 2048756.273 34580.94972 26030.26894 3236182.835 2739238.772 2557836.358 2663929.009 Propionic acid 3339646.969 4096706.346 5030591.088 3012788.587 2542750.869 1324024.045 4335172.723 1736554.504 1921822.457 1748679.687 2024768.776 1121743.264 1582819.054 1088884.468 1242863.185 1174636.597 743162.7712 886524.748 1114819.706 470439.9521 906521.3906 1009444.34 714686.6656 1454250.028 26009.38124 15470.693 1438783.261 1488264.027 1572817.615 1546393.795 propionylcarnitine 663079.9761 588001.5647 278589.7056 563862.4953 111118.7238 64162.41763 157799.943 105916.6583 116837.3168 166638.4736 173574.3827 369860.8221 104858.4883 82248.23161 92012.15176 43298.64258 143563.1407 109823.5279 199370.938 235751.0903 90554.8109 75295.62024 61830.89484 123971.7414 1306.951528 1286.462207 159273.2441 176456.62 186001.6142 191066.3424 propionylcarnitine 2 448587.4515 605433.6218 1171663.321 1067555.888 36999.92907 700861.4644 574601.9683 632050.7392 1151317.818 745230.6944 669025.9286 896158.2648 442102.8819 480108.483 665179.7574 508905.2864 371745.1397 628708.6308 558133.0151 413247.7715 356202.1007 421177.8123 295699.4643 546483.295 2396.356697 2070.361657 426055.6923 554870.9477 377848.9734 291938.8338 Prostaglandin G2 71087.00519 69053.67782 136329.4301 787041.9629 184088.3434 199859.683 145651.2179 66266.64059 510999.4437 586131.0292 324698.1943 110608.4403 63272.65162 72859.29937 113303.1615 151501.7666 33345.58988 57921.95125 79284.29167 26353.49893 174525.1025 130228.3808 94222.6344 171045.5504 119629.1403 4410.33605 170936.5133 196530.9149 189212.2174 187371.705 Pseudoconhydrine 3261030.413 2954602.865 3068351.543 2669396.871 5519323.541 3215411.163 3070707.66 5450471.444 3031654.553 3893323.863 6096264.026 2948880.97 2949151.615 3979570.612 3449212.513 2738287.058 3551962.792 4018323.5 2958975.595 2421618.007 5026345.299 3779782.022 3406593.915 2579714.703 3757.51443 3037.417958 3694000.435 3700120.69 3713561.347 3545300.219 Pumiliotoxin 251D 1131283.118 1042830.898 942327.6012 1015249.262 816836.25 870330.7174 918485.5813 972577.5011 963165.1073 869413.4639 929329.6877 897372.4142 963287.8029 1031851.252 922346.7262 1128491.733 956336.2632 889339.7693 1068237.134 930398.2917 1010648.499 838919.7313 1017731.227 954540.9206 8497.367012 9635.878912 1162998.593 1066046.775 965474.8898 1054465.053 Purine 9479584.101 8257239.188 7774299.145 5937322.967 6222048.412 6772684.628 6047536.263 7424276.402 8980198.098 9367866.029 9604340.358 12566505.33 9792736.655 7951381.083 7657602.712 6526930.06 10986261.76 10747617.55 8982699.342 21708431.01 7590479.393 6283908.821 5299703.534 5589241.225 97654.12026 87534.53393 7225031.172 7845169.79 7857315.869 7804972.146 Purine 2 5276242.556 4718254.326 3673271.968 2580215.907 3004266.568 3845996.764 2584900.205 3041616.928 6429552.615 7226775.355 7308230.592 7829031.93 6180739.689 5229681.813 7825148.257 6457015.269 13297884.67 14536654.22 8521190.364 37234885.86 5722910.962 3615361.089 5198820.191 3869797.728 135807.5293 119487.4427 5075012.43 5000651.398 5581579.952 6103636.842 Pyrazinemethanethiol 641757.9819 490610.2457 554202.8628 779521.5915 1055086.27 785482.6396 583294.8316 893399.7349 639418.3494 414610.2785 855535.277 455268.4362 1522384.676 806969.6736 621577.8418 727848.2197 624065.0807 381365.8849 720702.8413 571428.9946 1119130.569 651256.8354 673087.2755 814256.6299 5242.189188 5208.800057 716760.8393 821582.1847 784230.058 786613.1201 Pyridoxal 428777.1928 474109.642 399520.2749 294848.1199 305510.5836 679507.0952 596652.0649 587373.1242 388708.6516 463720.1187 460965.9467 849430.5524 488404.6457 665495.8449 581985.8935 552304.3071 648566.6728 694878.7364 790911.7187 355077.5339 537963.356 634669.4841 485118.8806 451024.3114 26213.02425 26969.6257 552219.9624 582693.5607 568260.4034 541867.3424 PYRIDOXAMINE 185015.2034 159232.9836 250788.1246 174319.5067 104263.7545 75115.84798 81507.1946 75646.04723 204130.8386 151395.5426 119007.7445 94750.73825 77411.9805 92280.98707 91971.71839 120982.2843 104643.7956 172434.0595 103085.303 142057.8937 95425.25492 90218.34125 83368.91463 110833.277 1885.515409 1646.276997 88046.57246 90627.65687 101925.2079 93816.70777 Pyrogallol 3493465.655 3285745.478 3982023.26 2189899.575 3497739.478 4779699.183 3522695.208 3975152.638 3198782.169 1011052.592 3503728.56 6576382.193 4250460.764 5588234.518 5083115.439 5186937.723 5575116.449 6363113.8 7137978.815 3310638.555 5515034.517 5996369.74 6115033.462 5560828.667 151143.0186 157261.7703 6379541.619 5940081.974 7177633.447 7904838.34 Pyrone 6322817.778 6418759.993 5311208.775 3755861.794 7339246.86 8490712.291 7700981.428 7407305.342 5730806.541 6421041.246 5849341.108 9983771.54 6480165.574 8317808.615 7535279.145 7327904.076 8087393.161 9301295.791 9923067.974 4548191.455 7387970.994 7956563.576 6542885.45 6348683.832 28394.68332 28205.07522 7892953.086 7742801.857 7608746.044 7416809.965 Pyrone 2 410152.2884 558667.5204 619685.8809 548389.2329 441729.4223 94172.84881 543997.6065 444664.8121 309227.4096 761595.4556 614099.1589 495517.5389 210543.4706 27166.29052 27650.70138 40924.06367 295786.9871 28989.36018 162737.0221 216319.8203 215693.4125 242675.3778 123425.9973 212032.6017 5673.481136 5941.690647 214276.3126 274134.9992 241387.5468 254367.113 Pyrone 3 3872537.507 6384990.895 5588422.689 3447885.545 6733192.378 13637390.64 9464728.097 5897122.106 10939028.58 5725564.564 4990428.274 7640731.94 11498144.5 11124636.56 10221777.11 10237331.62 7937009.021 8439737.841 6846385.603 2935465.974 10663073.49 10147172.79 7557122.732 8185380.948 8870.106665 7259.526194 7920275.973 7323630.498 6549096.997 6099998.418 Pyrone 4 2091618.593 2077878.985 2838138.998 1307905.679 2194206.242 3079959.583 2192356.118 2432604.617 2053130.825 653370.0537 2121005.847 4017365.555 2373219.61 3494515.014 3050649.319 3216755.293 3260121.43 3971886.203 4603680.903 1885951.917 3181435.639 3559140.696 4042162.954 3362567.872 23803.16186 22693.41159 4201014.595 3954941.58 4722692.513 5129959.799 Pyruvic acid 4803540.351 4429664.849 5454508.002 8005786.884 4587628.541 4905129.619 10108134.97 9905917.569 10606173.28 9625680.856 11242081.57 8089676.142 2321449.125 4753841.15 4998875.867 3680076.929 9826862.827 6601415.715 4325323.775 2437509.054 3053651.192 4574434.534 3014993.172 4790229.219 560549.8799 368172.8357 3512427.633 3632489.247 3370619.794 3476167.759 Pyruvic acid 2 6874276.287 7255831.193 6248883.005 10261905.53 7786229.268 11004034.25 6741786.503 11440790.66 9853410.4 9559910.375 8158490.634 6558194.247 5522968.461 7566752.687 8587459.989 8081995.726 9524522.535 7195349.182 7048719.829 4199874.482 6407060.297 7254658.22 5605801.151 8064388.027 153529.9595 495376.8643 6278106.001 6608934.849 6857323.032 6944426.507 Pyruvic acid 3 1777386.045 3112420.292 3481320.507 2989785.839 3525814.591 3584670.229 3337837.834 3594014.913 3106455.069 3383221.274 3206725.686 3616644.322 2985864.143 3249247.529 3234177.046 3186065.431 3224805.128 3515502.104 2144662.641 2271668.137 3159656.833 3382269.422 3430838.601 3622368.333 616176.2773 162556.548 3468952.559 3432819.926 4148444.874 3577472.721 Pyruvic acid 4 2440586.501 2624916.667 2910440.412 3619589.411 4128744.022 4496994.145 2759537.33 2870714.764 4481017.266 2864646.476 2805782.972 3369264.866 932648.2423 2958089.831 2972282.93 3186065.431 3176163.777 3515502.104 3733549.136 1941615.142 2799390.145 3668494.703 2959140.365 3262297.316 120733.3666 41907.73463 3011706.058 2623679.725 2762079.306 3308940.244 Queen Bee Acid 227929.7242 246776.3156 1394876.62 1445323.896 1184980.848 1024209.07 951965.0187 1419393.842 1927738.72 1610155.478 1442825.466 985744.3509 739073.8077 780070.4033 800170.9102 853776.864 766332.8388 981375.4582 751839.2921 648762.0829 966154.7768 910852.6452 798705.3947 877889.5221 25706.53368 27610.38774 975074.5577 1017988.92 941112.6945 1041071.298 quinbolone 1597430.181 327950.8723 3602175.765 30048426.81 949918.2625 880719.1343 420603.9964 117078.3952 144843.3947 110386.7776 92713.51645 124337.0442 467571.4382 196906.6351 670761.2041 478202.8043 205614.0756 147316.1896 396348.8793 149325.7871 708029.365 1353951.944 420114.0715 238365.0067 3129.706729 2740.601811 2314467.487 2284513.106 2250824.298 2109060.339 quinol sulfate 93688.17662 214311.75 444567.6416 244396.0395 329160.8467 59903.92986 139367.0651 85097.57169 86736.32557 92239.12487 81789.26474 24559.30783 60070.57155 36053.57018 42986.62448 47466.90791 26369.62358 17766.15708 19936.18512 9314.031553 62747.54846 94877.59597 88838.71025 216268.4 1477.407975 1541.689419 126284.9975 135984.2722 129626.2633 137436.024 quinol sulfate 2 460188.7337 1369128.618 2577999.935 740332.6908 861951.338 83726.82946 432044.6854 168984.5669 1168641.08 855101.9438 510919.5998 191109.934 120139.869 114700.2908 1731860.97 138207.7799 165471.3174 190795.6377 165575.8459 13632.12878 82858.59996 224374.0259 1404762.454 502217.1153 1194.108626 1267.455569 441649.0086 398829.4906 498831.7742 454562.0973 RC8815000 139346.6811 169400.1267 49213.30081 208849.9089 103700.9887 109995.515 53038.8932 179034.8449 74387.04603 90971.07873 729332.4098 306671.1241 413004.0532 333925.1369 184136.4708 295940.6473 172021.3049 195236.1748 646718.0958 629859.8709 224183.115 522196.5272 748785.0028 151306.1033 1693.39165 1410.199132 1113265.456 1131214.172 1249403.542 885272.8751 Refametinib 91253.26463 72982.43369 70461.32113 76348.62162 93292.5649 134031.9446 139945.1234 138821.8161 75355.20186 53196.40526 119309.7066 107359.8653 109201.4084 85887.63091 104715.6152 77582.96873 143081.0096 111376.6161 106825.1558 194823.9736 85174.27946 76021.84775 49938.53074 47367.03855 4175.076969 3770.752212 39653.88186 60076.84931 62470.09046 83639.45053 Rehmaionoside C 478355.6881 412018.2616 568125.9931 1351951.814 448651.841 894793.3154 806896.767 2217734.513 215959.6364 614346.5783 404231.2172 245369.1267 234538.9616 844442.2094 515264.5734 538467.0591 921307.7246 778163.7569 569350.7012 112344.6147 360481.0958 358047.3926 143927.4505 175037.0217 1599.362594 1616.263667 479384.7326 499006.7927 523256.712 523304.3549 Retinyl acetate 11355830.89 13439546.81 9946016.615 6757756.345 14132848 5732711.388 8336356.308 9140209.304 10788087.36 12889881.58 17517007.8 20660507.65 16701122.68 5698056.017 6952910.706 4971427.855 6505473.701 6113283.316 7860198.891 10519117.63 12688223.96 8984161.95 9396507.131 11263267 5714.173658 6098.758214 10373935.39 10598720.61 11200972.39 13746361.63 RG3715000 224110.8641 366565.8639 313933.2606 153783.7603 141834.1203 107329.2708 98589.04905 241056.6716 164413.611 189706.8399 277994.5154 214936.0161 103025.1049 62281.71537 79641.40813 81367.67879 139708.7555 265063.1788 213279.5738 58615.09006 94110.07126 85425.59744 110361.4514 112959.359 5595.070991 5971.639506 167831.5096 167526.0846 183966.9019 224454.6487 RH3422500 541376.1201 562175.6767 597080.4559 1062606.78 1617437.92 1787674.957 1763933.016 1814210.723 390476.6968 477578.3891 595346.972 446085.0716 1592120.384 1056322.733 1642470.99 1964541.59 432245.8032 396251.2938 526055.5651 161509.4536 1334311.48 1427382.492 1031887.207 1630398.459 26420.45513 26745.1855 818574.6577 1246381.764 862489.701 861198.9365 ribulose 5-phosphate 857537.149 410517.5591 113700.7182 810671.0924 119642.4077 840239.316 382502.7993 1093383.237 1083015.407 126223.2778 402886.3175 796101.8768 37301.37412 856165.9739 370219.2132 345475.0509 270533.2033 675946.6723 561566.3997 119369.3029 264946.653 30626.56581 11170.76145 54440.36763 6768.357669 4761.913215 299065.9866 374548.5028 365916.7921 308438.5992 ricinelaidic acid 1843476.436 2270203.614 2176101.449 2327551.228 1452220.389 1008088.687 1207246.405 1231511.191 1262353.988 1540155.33 1742120.565 1593819.505 1119266.91 682577.6446 777581.1743 805166.7251 966856.4168 1069140.557 1311097.693 941574.6008 870377.1175 789392.1645 955203.501 1371091.008 238864.8389 241033.2687 1318599.131 1376963.143 1441854.204 1515213.372 RLH 964452.5608 1577086.084 1269086.078 1369399.569 1849110.402 68116.91586 26645.68925 100461.733 1546133.707 2024252.706 3271132.216 3236446.039 1222714.885 316192.3658 308553.4992 184566.0615 941697.5029 599730.4216 848984.0512 23226.74838 2260847.943 1819555.813 1158964.966 2848348.204 13544.39874 15595.9884 1263048.49 1257660.714 1229109.598 1093913.776 RN9730000 1901713.396 1841027.89 2065086.243 2308817.461 1048616.894 815814.1394 1146166.758 963844.9742 1237779.915 1366143.856 1054334.899 1354190.459 792231.6916 514982.3545 727166.6846 617523.9091 702908.025 972734.3602 866141.4912 1256990.703 536638.5456 562353.9046 581078.6331 740874.3371 329848.7621 279814.1736 967279.1094 1059452.041 1019189.968 1032187.989 Ruspolinone 141190.6741 163046.021 107961.3993 93688.15786 93699.35373 35490.99842 42931.70491 42668.35698 78744.26558 76140.45529 69046.08436 52584.46557 52865.38977 16123.05824 8671.254866 17303.95889 34993.16267 56779.63986 54872.58102 22401.27305 20661.02798 11582.56498 71421.41136 16237.63844 4593.202279 21924.64249 39888.1593 38174.4277 47890.39564 35780.61501 S-[(1Z)-N-Hydroxy-8-(methylsulfanyl)octanimidoyl]cysteine 164615.4246 152715.9801 171146.9793 30469.85417 11519.93024 240531.331 58161.42854 16098.51492 213491.3691 110328.46 88816.93851 32639.48141 32588.5053 6566.496028 28264.89988 140143.2924 61529.9236 55834.10723 64160.22558 62285.17348 38367.87603 177454.2726 127550.4736 26479.88851 3483.570689 3061.383877 43636.49166 60285.91035 48782.3415 53975.27074 S-Methyl-L-Cysteine-S-oxide 131166.6582 179858.2316 263702.4064 736599.9634 125828.4469 156817.9984 225734.0825 93663.03041 143495.7382 133772.6723 170789.9281 139439.6287 143996.8101 138370.3501 200915.0268 144281.7014 189118.3904 262678.8085 204626.2141 15738.82397 144106.1834 167570.1379 102363.7575 233756.9162 1955.389073 1971.766684 154904.0075 168144.5802 155785.8786 154727.5226 S-Sulfocysteine 415749.0522 180289.3164 166076.1929 2767902.814 573157.1019 276363.2715 102782.5531 365669.3985 138814.0785 86507.17788 128153.1075 206782.0419 245239.8165 435090.08 218346.5529 226637.7825 182077.0239 39774.12221 242868.3282 190812.0706 165169.6601 202886.1091 181187.3703 159209.6202 1760.275311 2135.892377 375118.4863 314881.1259 340949.0741 312091.6143 S-Sulfocysteine 2 1014730.614 609855.5776 458063.5714 6894208.686 1259798.011 492162.0898 348054.5571 952339.5019 473494.0366 268273.741 419312.5072 585444.1562 617155.4327 1099308.781 469733.4835 514515.4144 319565.7545 149583.9358 756339.5982 487306.2844 448352.0946 467128.7462 304522.0188 548468.5071 3005.273578 2655.34847 628168.0357 597335.696 716449.5771 593572.0934 "s-Triazolo[4,3-a]pyridin-3-ol" 1925615.152 1879621.422 1928748.801 2130666.645 1965830.641 2004922.989 1767764.35 2344438.343 1980848.693 1835530.22 1925213.451 1969512.539 1903815.232 1832851.934 1875153.948 1829103.704 1903976.864 1611886.473 1854480.186 1996762.56 1775415.229 1681036.179 1621293.65 1735036.558 12805.57688 12483.35179 1710349.282 1739127.184 1574426.481 1591711.558 saccharopine 4906989.701 6855245.769 4940642.736 6027224.139 9412749.284 9899766.763 9836974.477 4988668.149 10310807.97 9845238.092 12239479.85 29871951.49 13896587.24 8522309.21 7521737.773 9944223.689 6020703.208 10085990.87 10348241.17 4107682.718 25585345.02 13414575.95 15756615.25 18152171.69 11560.66188 9330.690641 10296319.17 9912251.019 9427224.682 9423233.767 saccharopine 2 426409.7092 603275.0446 377776.0722 275369.3886 1077408.123 1509279.027 1771290.076 457807.5085 1676367.401 1173656.905 1163620.173 6252049.217 2830488.518 1955986.634 1789040.705 1840479.146 1434242.726 2013756.305 2303016.213 260029.4746 5352275.674 3173514.275 3106280.616 3005035.674 17127.88867 10890.13278 1297228.877 1285955.413 1532554.841 1659406.962 saccharopine 3 271190.9217 5849333.746 1380171.931 5224290.255 7981947.974 9570082.79 9387910.414 5460983.601 1110730.893 9501185.519 10472230.79 27905608.64 12256459.19 8045827.433 5634872.882 7553557.392 5052712.044 8620211.511 7954457.616 4346899.965 23579773.95 12471185.12 14291450.86 17192059.38 35494.81915 33961.53107 8953729.432 9191777.387 9149096.154 2586864.84 Salbutamol 500428.6237 436793.9699 712028.8497 551830.9934 77475.73355 48553.95192 63036.55139 52145.30059 949024.3066 489029.4379 287441.4422 392414.7218 42587.16655 65229.81364 66497.11455 48859.4671 184765.9868 355899.0306 201948.3915 124095.7502 33478.56805 58563.99111 56665.73717 61913.06307 1474.563985 1427.170502 221099.1217 254587.4156 235504.2201 235399.3656 Salicylaldoxime 501693.0196 747018.4581 927309.7459 718209.8771 695659.7661 272277.6564 288209.5953 309230.819 681217.2342 608209.3422 616344.2195 469297.1986 400433.2883 234196.6464 251520.5912 218012.2689 193530.7073 201256.5347 256425.646 175622.3165 409191.0245 294779.6887 229585.1072 433268.2382 1989.593052 1668.479431 369322.0815 358696.062 374504.7977 348871.7838 salicylamide 208103.443 294471.4952 379956.2369 103560.384 341091.3223 299685.1552 274459.5307 197559.9048 207941.0047 315717.5923 193453.0188 139580.7789 286072.1057 111534.563 213098.229 319071.2295 143141.97 240846.8942 74393.67582 36886.47376 224586.6562 188140.3136 236126.1478 495368.1377 2316.035382 2429.938671 243468.8178 234747.7759 243052.2717 259166.6033 Salicylic acid 600157.5601 512410.8225 467958.6743 409896.5373 811163.4922 620944.4164 516538.1418 1312889.482 410075.1575 787879.2414 1102769.169 460888.0719 403559.0157 590392.8328 431004.4867 402095.9238 478233.4731 461828.0942 264720.4124 153139.7014 604297.5028 403281.2662 275557.3524 248208.8353 1227.641232 1263.845354 426807.1263 445464.2801 455180.0376 491527.5269 Santene 1168596.53 1321939.863 1096241.654 1099407.28 1053992.703 921067.1423 1040377.225 1033244.153 1062332.071 1113977.833 1002413.506 1112055.863 1062350.892 1158982.312 1044787.689 1096842.987 1157054.592 906388.3466 1104269.787 1183132.046 1034325.727 948460.4847 1096217.384 1060181.222 14125.23763 15857.63791 1253105.634 1114079.045 1302258.14 1122463.78 SBHA 2582393.047 3544303.098 3794850.516 2678847.745 2596439.55 1644017.897 2413893.88 2063136.615 2380523.502 2096924.246 2245027.786 1355147.65 1858924.594 1460135.613 1685870.762 1607461.819 1253536.464 1319218.242 1159382.485 487778.201 1621680.863 1398038.833 1085080.279 1513699.349 13586.22549 13527.23362 1629947.317 1715043.532 1614648.947 1539571.187 SBHA 2 292120.9815 455961.7893 984218.9566 292748.1098 132641.1287 120557.8663 154609.3036 51524.53964 715384.056 833481.8579 222637.5772 122095.1536 40907.26933 34710.79151 29327.68895 233345.459 102438.7026 241560.5975 104669.8427 35342.24111 74419.01914 49992.02066 180511.5644 459739.4633 5859.260475 5515.961323 173605.9618 209703.3168 210281.0794 184086.9954 Sebacic acid 510184.0505 534551.1191 578243.6702 464052.4524 482762.8712 468791.2831 502284.8354 529578.9854 577142.8085 425667.2142 433040.1985 308837.3844 490047.9686 389890.5603 346778.1028 535365.5553 349331.0055 335419.485 3602439.53 311598.5206 382143.8623 381559.7695 303717.7674 484071.7027 1312.907463 14506.01444 433726.7132 418444.0558 430734.4266 448752.8983 Sebacic acid 2 5202074.227 5776933.578 9576019.764 5036951.456 1318542.291 1384665.62 1263684.58 1127275.655 6000702.038 3482614.076 2882740.619 3954737.483 1021595.811 918311.7904 909883.4285 999586.2189 3076702.973 2556998.407 3602439.53 3002725.007 995369.0883 1139926.9 816311.2446 1022345.96 68589.53328 54861.6855 2310056.775 2435496.578 2558112.926 2608727.442 Selsun 51785053.27 48507595.01 62607521.24 53972231.02 51257454.73 41812153.14 47756764.01 50595931.77 55937432.74 57792181.82 54941449.03 51877501.84 44090154.67 45211980.23 42506660.84 36629569.99 46612233.32 42680871 39917468 23395012.8 39032143.51 22048781.64 782078.8074 12665430.18 8136781.957 1187632.282 33543136.63 30868644.01 30801893.86 29737060.88 ser-arg 1585258.05 2705002.163 1651760.856 2534809.216 2497067.855 163553.6363 82689.11451 138641.3024 3007213.922 2994072.952 3045825.873 1372384.124 1888024.023 100743.2433 131354.5727 91983.00619 379108.059 202123.3191 518610.7889 1503072.196 3024688.325 2933766.763 1486279.215 4616296.139 4757.664837 4536.610332 1525125.471 1438284.551 1443333.311 1387522.912 ser-gln 225736.0131 445572.0489 222699.4285 239903.8838 185820.0118 36537.96325 36019.26522 23886.56494 324270.9144 433625.4635 163778.5255 26664.60904 107358.5079 70399.36304 38667.04322 53290.37943 29344.93677 45450.09285 30321.01363 337613.6576 83229.60999 100355.8745 49544.67985 114785.0225 9576.59558 10979.3228 115576.1861 115918.5408 106864.7574 124577.1184 ser-gln 2 839337.4115 1405649.791 788986.7647 1449396.632 828490.7101 54581.23449 44681.0419 32549.69746 1731361.305 1492972.345 2057837.641 2103373.382 143883.6267 60841.15159 43100.80125 49676.08054 49573.7554 54469.419 38422.44485 1003533.667 902662.3715 917422.7965 121683.751 1719114.683 6011.193459 6077.313017 351344.1227 586250.0661 534143.8987 449589.1964 ser-gln 3 59241.22043 287365.9091 199610.9932 232829.1921 185362.6098 15660.47194 14376.32704 12320.4155 393767.0694 292628.7008 523845.9421 466559.214 112374.102 14831.40751 14380.62857 17062.6386 19097.46658 18350.3394 14500.53042 192408.0163 203537.336 222032.9719 102303.5515 537206.568 2860.106909 2948.322709 74090.58441 146518.4844 150408.7753 154110.3288 Ser-Ser 1148445.986 2282258.909 1399396.022 1732733.838 1728805.099 73662.97348 49046.96723 118577.1847 2209617.869 2227145.068 2589070.183 986269.5618 996059.9768 97531.26673 86239.18818 90359.80508 308292.8926 156489.5511 330163.0948 1197933.948 1438552.409 1803455.491 863882.5963 3055620.078 5397.925764 5081.656613 1047984.43 984802.4972 986035.393 991427.8493 Ser-Ser 2 234545.3536 495882.205 362492.4553 438494.5055 338955.9385 29295.94882 13052.86188 34193.79023 597078.5831 489798.5334 640357.7537 219841.4749 238709.311 24839.26378 25830.37004 11663.89247 74866.92845 33003.26348 75493.86834 301658.9753 353718.7122 426899.3102 278700.3107 738536.2678 2662.976383 2632.289436 298820.2881 261866.838 291593.0343 300951.9053 Serotonin 17963148.19 16933187.69 669701.8066 18293533.86 10290320.94 9693703.746 4842389.713 18719780.02 14253119.48 14865094.79 21858947.18 9744210.406 1444427.722 11951521.85 7633123.021 9316911.222 10447875.33 15188131.13 2329904.535 2058000.318 4761311.156 7977849.47 1389652.768 1033793.234 2391.114413 2089.016695 7634265.977 7553917.33 7780921.099 7802414.025 Seryl-4-hydroxyproline 2368364.739 2569368.651 2170882.525 2592932.341 2346896.134 2658585.595 2476872.079 1721850.67 3288972.171 3085731.146 943270.5544 746512.0286 2186373.061 2157733.15 1896574.537 2683349.684 1446717.661 2189559.495 1466169.171 1330660.405 1660464.56 1629517.237 1723559.978 3132160.663 10439.26323 10682.19501 1754091.815 2036917.958 1963444.683 1984061.534 SI-2 312060.1386 272748.8049 301788.5269 985245.1193 310503.5804 210485.1798 360269.2074 221944.0317 247110.9186 239817.8279 313768.6228 235596.9641 274554.9146 174176.1167 280305.6798 218306.3004 231417.197 283749.3469 247483.7337 36448.84035 184763.0002 152469.69 191860.4842 195748.3031 4058.974516 3956.008223 234456.4297 251287.5932 248425.594 217485.6786 snvp 298751.3317 380377.5524 136639.8131 168134.7043 6263.537079 4466.294303 5915.286434 5996.837302 315650.5882 208652.6458 196006.8484 190057.9063 4013.094198 4686.807627 4646.054944 4816.280173 278682.7778 177667.5942 302820.5144 140854.0554 4135.07934 5674.548554 4657.720744 4452.576146 1564.5826 1417.036355 82996.77972 71950.78838 80224.07791 90475.47581 Solasodine 21655.92391 22262.00042 10121.92246 10271.9311 12166.30718 16213.55954 14278.50846 8438.600849 19895.8293 18832.16033 20105.55003 79574.65001 41937.01278 18902.84765 24413.52949 22683.70436 99167.79742 47155.95462 24548.62468 262575.1858 20641.48018 16258.65349 15137.17597 9557.901828 20210.41709 21737.21624 47136.71681 34716.7643 40239.01039 45352.6907 Sphingosine (d12:1) 436242.6046 126986.3089 222529.4858 220053.0075 70801.86112 85712.86707 78602.94505 405194.5865 130797.9352 168407.0447 104145.386 324626.6151 235866.1578 326468.147 236740.4934 73383.7844 92908.77302 214467.6138 244375.4737 93919.63514 115825.326 179230.3609 142017.1136 251901.4283 2248.170395 2290.897792 156102.444 161482.6883 158948.7222 139841.6871 Sphingosine (d18:1) Alkyne 1004787.434 1251168.414 1057272.974 967496.6945 1001907.497 716506.9711 949459.761 934618.4067 910908.0858 847428.6474 915513.2473 871886.5603 779633.9945 969345.9826 732004.287 767207.4992 833581.6601 865295.6414 893486.6299 775172.5493 884442.8932 657218.7146 864705.4966 816381.0245 15754.79096 149976.4063 951521.5709 1001752.195 987975.3144 872832.5319 spinacine 6389276.483 6514348.419 4854520.851 7444262.808 4662396.658 805585.2788 2915972.2 3506564.541 2964337.76 5220676.998 5230865.467 3585393.073 1535734.335 830985.5082 761985.2591 608656.1088 2600911.472 879968.1491 747424.8449 2203457.366 2233928.617 1645647.234 5204442.862 1594553.599 10852.34551 82818.77392 2745526.146 2800860.681 2756984.253 2683460.182 Spinosyn D 281538.6248 240507.6365 281859.0747 235807.1664 273705.7242 266299.6203 241538.3184 242929.2671 292796.413 219758.8023 276105.2507 302131.3971 266563.7176 255598.8129 278605.8342 247374.3641 307679.3872 275440.1078 350946.2015 209972.76 290275.0109 117895.1729 3891.421596 35947.33297 1114.832098 1112.936316 209251.4661 221190.8882 222054.5368 236715.0201 Stearic acid 667770.9349 1013245.652 683674.2466 709004.8249 752852.0949 1086943.577 505664.6413 817207.8923 556590.0566 609165.4249 867061.1667 884980.339 792676.9457 438367.9903 379575.0319 437303.6778 496630.4029 515574.2753 668645.0966 458454.9425 645354.1126 598971.4595 553011.8275 891109.156 158671.3537 129592.8541 688826.6407 764288.8461 906806.6626 968944.2778 Suberic acid 664097.321 846792.0971 798708.1895 815225.9765 615241.2724 710921.6431 790826.8032 730108.28 648361.673 574466.6542 578561.9808 521543.6101 600290.2992 518276.8198 573442.7531 612327.402 696031.6071 491995.3288 583222.1493 406844.3199 602036.1322 593349.4503 485898.9267 609638.3005 61515.37774 54467.10637 495808.8637 496928.7503 501972.5951 546561.088 Succinic anhydride 271883.4972 317765.6161 284271.9984 259594.4158 700508.3779 482189.5878 321368.0134 718925.6664 297445.6895 373588.418 638034.7627 309434.1146 430708.6665 507318.9127 451307.2905 355265.6544 461993.8023 277287.5463 383274.5692 210376.857 517820.2126 307239.1527 375596.9011 224375.7192 1649.261844 1719.938289 270896.7245 279406.4274 361418.1424 264606.8568 Succinyl proline 5248924.545 8127296.261 7810501.422 5295668.571 9207018.12 12485974.77 10718027.16 6470447.087 12613272.34 8502175.756 6815585.788 8511860.725 10611812.89 8572468.031 7659876.71 11960389.43 10077146.94 10745385.3 8522582.119 2049152.731 11287046.11 10997911.87 8659922.606 12830807.87 7176.136001 7475.049472 9476438.823 8367416.997 7206394.802 7234120.752 Succinyl proline 2 2091725.764 4233521.261 3904450.835 655621.2655 2269595.959 7381764.367 8112032.693 4147176.831 6655243.942 6651051.142 2686712.367 6253654.385 6319143.153 5960044.024 5115762.704 4367029.446 3261668.168 3536113.198 5041536.482 464654.2411 4835782.679 7360405.007 4364453.263 13048595.14 25763.90337 25041.51301 4060817.053 3303625.172 5314808.485 3572295.081 Sulfathiazole 12281.4676 12316.42454 11299.3526 11525.52464 12240.72557 12701.9543 12609.79137 12438.73531 12296.25336 12851.2501 59286.72252 123546.4484 11139.10852 209311.3996 542022.2815 623861.5317 221356.9053 399267.6866 772655.7368 147778.134 224734.4914 147155.8767 8846.346985 388711.695 2683.566576 2454.814821 9935.242466 632134.4939 461565.8403 208730.2972 sulfobacin B 239574.9845 385237.7375 420221.3825 441209.0918 404427.6294 331404.0323 328714.6858 403474.2715 360891.6766 386619.4253 383638.6813 325737.3453 342740.7048 298452.0834 397927.9533 277215.2419 295633.5735 317448.121 328224.2501 130791.0601 330003.0584 299856.7726 276584.2659 438917.9235 18983.82732 22770.64253 259058.9517 305426.0582 287805.7133 307841.9587 sulfobacin B 2 439752.9818 451859.175 483059.9811 562948.932 494225.9242 488404.8016 522392.8496 525750.0504 462846.6217 450276.5665 469140.2666 480940.478 436049.0691 435630.0848 533584.383 445102.4245 436093.5592 457268.4156 412498.2978 184396.9878 381577.7341 409515.5678 384030.6603 453231.5267 6725.371193 7178.013 372119.9354 417407.4434 422637.1356 511987.899 Sulfosalicylic Acid 393103.7515 1311253.666 2657852.217 350767.6589 565128.5004 276227.2612 855664.486 252002.7791 568198.2548 609118.2492 195334.677 70944.85673 218908.746 210512.57 198700.0055 364774.4699 87538.32331 139718.2134 119529.3258 52669.56183 203658.8349 147770.1855 351736.1391 766275.8111 2570.041971 2467.310073 351568.6619 337392.5004 353539.5692 357316.4423 Sulfuric acid 531083387.7 453942740.5 406281249.1 489350800.3 458741082 419694046.4 393587584.7 462982642.5 436642323.6 549028982.6 282777899.9 685456689.9 661599304.4 640813644.4 533520516.8 674457239.7 515168315.9 441929044.9 688994563.5 750164284.1 573308393.3 528022970.8 405296006.3 602219422.5 3473227.847 2869953.053 547144808.1 592852602.6 583997232 599861894.5 Sulfuric acid 2 429414555.4 512023977.1 598312005.6 464661896.1 434431061.4 450608640 469577120.1 406244114.2 515866055.5 497458734.8 403045803.1 415352047 426763651.8 419078548.3 364378867.8 409545783.8 339627858 369361373.6 413156781.6 795700797.2 416581020 393051147.1 337823580.2 431035584.6 3111206.568 11896437.14 406383383 423437354.9 439246612.7 448335836.4 Sulfuric acid 3 343121553.3 382867427.2 472950237.8 336472733.8 327186536.5 317050345.4 337358620.3 307827772.1 382248031.8 375101940.7 339336306.8 325208831.5 317206018.9 302090719 274234622.4 301346524.6 274806103.2 304162337.2 334877373.5 402677212.1 307264754.5 294612382.3 247928726.2 300344604.5 23555360.68 21837044.22 267685352.8 291093542.5 313571229.7 311442567.7 Sulfuric acid 4 9803262.648 25414377.98 24250071.18 29160154.54 26598471.32 35821473.04 24068429.64 28611126.18 25950585.39 29933758.88 6126652.841 34859088.91 35337322.85 35158855.44 29652908.47 34620005.35 27190078.1 33626882.76 47231937.69 46618071.44 44418591.68 33013771.82 37325106.97 33044352.48 996001.0217 849246.5257 40641772.93 13900556.21 16584748.8 46744449.92 Taurine 17849674.48 22701767.89 21587767.66 19600105.1 27377171.17 22945769.98 22643156.52 26594296.63 22722303.59 19552660.78 26942236.89 17256655.47 31830245.08 21315259.62 20098014.33 25686174.77 15793312.58 25994209.83 18893885.3 17510736.61 25678337.4 19303903.89 13425881.98 24177828.68 379898.7762 435648.9051 16491448.65 16287517.83 16269953.83 16087020.74 Taurine 2 10866342.4 12798764.47 11923741.99 20790683.39 27926839.67 26660498.28 68979537.94 15260968.31 12577165.29 10968566.45 28292124.04 13407744.62 36894853.61 26784906.99 25834209.61 31969095.88 23284303.63 117273223.4 18616742.19 10813855.33 16529113.27 15415841.88 11996482.27 14671959.89 12097.71691 11047.00562 12877519.89 13206697.3 13366795.67 12889715.54 Taurine 3 53158824.33 60653172.52 57455530.21 53272322.79 80490780.32 75336048.27 69371998.23 85384137.57 55670201.75 53620137.24 78340138.53 63610742.18 106868599.5 74504810.47 73620892.56 90580803.12 59732442.33 94900132.34 71157610.02 56919769.16 88819117.12 74540235.85 55149925.59 80883326.41 93670.62531 89019.40295 67656837.7 66092111.33 65192969.45 64172468.89 Taurine 4 167290008.6 172888140 162549387.4 195477400.4 170285653.1 150683158.3 144545625.9 177852269.1 155797087.1 157186470.1 194908244.6 113913491.1 178284719.5 131680459.1 133708577.3 156586365.3 95460135.88 145214203 116149672.6 206064476.4 119384940.2 96957432.26 83047001.72 118997259.2 379898.7762 435648.9051 141827810.3 141005347.7 137651770 127177921.8 Taurine 5 123101827.4 131423515 132422789 150618395.5 134828774.2 120689693.9 109428033.3 146972777.6 129173562.1 128157025.3 165456839.3 91118923.53 151587659.6 110024262.2 109812896.9 133713699.5 82899573.75 129454607.9 102283871.6 175097667.6 109827932.1 83299816.29 70481710.7 107743581.2 153180.4183 124193.6931 107663998.3 114713305.5 117477874.7 121414488.8 Taurine 6 101089845.3 114019215.4 106853560.7 123981280.1 149114038.5 144970932.3 127945403.3 176057362.1 101979511.2 131909356.5 149465018.9 157810796.6 215424009.7 188025298.4 163681697 229177754.1 154910586.1 225435384.6 186336250.4 114179721.4 226967810.1 190047379.3 140652240.8 219664323.1 362387.547 373187.257 140221451 123927846.7 163705016.6 135601494.8 Taurine 7 8451794.622 8893750.912 8910233.396 8684205.006 4743004.706 8870823.524 9263839.168 18556612.94 11609810.61 8909760.265 11122376.34 10484842.81 21019873.97 15708177.11 10363715.18 15442988.84 13824690.08 19715128.99 15520365.9 3677481.66 18896484.52 15302324.9 11230952.82 17229879.07 4949.69837 5073.638351 9094411.601 12432959.7 12023039.99 13256056.11 Taurine 8 18133295.67 21112479.31 19854490.49 16819604.85 26709101.74 24679572.6 20691837.54 25083615.35 21633624.67 19633953.17 25195464.94 17548444.67 21806236.6 17896768.28 8635783.354 26050073.82 16301153.99 26732617.56 20479491.63 17869147.13 25359174.64 20911450.46 14910943.17 25154815.46 153180.4183 91535.8996 10306049.02 11644571.5 18617462.61 16875661 Taurochenodeoxycholic Acid (sodium salt) 472720.2455 478387.6893 1813504.608 23730922.09 2769648.929 2094182.386 1513007.817 2060070.457 791066.781 206532.5451 321071.5886 176028.3594 430336.4323 227417.8623 671458.6322 963592.5122 235026.4824 216874.7129 181360.6552 997585.0909 1859255.732 10456203.69 910531.5061 903756.0831 5073.634864 4934.902613 1943199.535 2039774.964 2119809.406 2154956.049 Taurocholic acid 31566.04614 27100.5063 87686.61863 7971246.148 240837.1473 53001.9183 55728.7428 33313.49381 25702.92095 15895.21254 17695.13521 14805.57495 14583.52414 15324.96747 14561.25248 15789.41025 14486.01521 14539.26681 13904.17237 56092.50698 66440.3773 2884515.46 13466.63605 18412.69578 5311.681915 5292.386624 490409.5136 415700.6423 416342.7879 424554.7476 Taurodeoxycholic acid 123333.1537 100109.933 395464.0092 3600681.004 685666.754 490367.6814 290742.1413 350403.5555 114307.7979 73781.8227 105880.0543 73110.08825 170998.7287 121029.2334 360321.3723 585698.6677 105076.3359 101286.4789 108428.3727 679839.4531 602873.0414 1664489.097 257351.7468 181357.649 5116.413965 5132.881822 363564.2285 443284.2437 431605.2941 423657.7364 taurolithocholic acid sulfate 128652.4834 204235.6357 175012.0109 179608.1974 210813.5861 167728.3754 181301.103 1160423.508 60586.69811 138041.3321 116953.2905 66735.82549 74840.26459 199014.4997 67357.64409 3713674.108 101352.1349 84533.27676 95785.52597 205702.5032 148648.289 91818.46807 396963.8686 168210.439 1143.732222 962.9834213 304206.2869 90314.48687 84966.27029 167436.306 TBBZ 347165.6463 323437.2411 376902.2818 350914.6052 333589.3123 345053.8004 284220.3237 313370.0564 356332.6931 274586.3869 334974.7816 382591.3303 319008.2126 309733.8195 318547.7848 305645.1016 354334.1945 362454.7003 397060.4869 213946.1882 361421.627 173290.0724 5172.077694 60313.01337 1481.720262 1479.200584 246103.4438 259708.7259 258775.1808 268682.1953 Tedatioxetine 92739.98136 75030.22672 69235.00276 98905.83387 94923.05385 83252.53802 104700.7518 129480.0014 74487.79014 74827.46461 110540.8941 89417.42926 83027.93713 65920.67792 77768.83684 67807.25989 84407.95818 68617.84126 80982.51418 40304.78278 76920.86356 65895.3263 58825.22556 55560.44768 1841.839004 1815.743226 73794.0011 77529.8856 73829.09247 80297.40731 Tegaserod 649682.8889 652035.7091 959347.5431 1176019.142 770549.3592 769628.2892 898482.29 1034179.656 660829.4027 405643.2707 548346.1795 564150.8699 651773.5458 483811.4232 614427.3076 371747.7869 398845.6704 371557.4389 400977.9326 483664.4294 479015.3858 574633.5902 351149.7431 331898.2257 5649.574094 5043.060064 534094.5782 522036.1395 499804.7346 502675.4252 TEMPOL-H 109365.6777 62880.2404 153850.1734 122790.6053 204675.2442 337495.0262 293424.6516 212836.0047 134871.8712 125991.3822 157592.7454 116013.3759 250123.5058 231554.3217 215037.0678 225981.8705 100085.3472 86523.53814 113195.8611 66906.38212 330686.9797 242032.6474 158313.1063 221198.2725 4877.888404 5542.800619 130325.7564 128769.7897 137061.0772 131996.527 "Tetrahydro-2,5-furan-diacetic acid" 155495.4163 134645.1494 172472.5514 144588.6791 189166.1054 160326.8916 206890.0016 159986.5039 130489.2382 172783.8508 238965.4135 109410.0216 139292.9603 145356.4567 168302.4521 122282.6206 123177.8045 87647.68349 134767.9968 79150.33515 170476.1589 151170.4933 147751.7081 104074.1402 8101.386769 5943.232033 102437.0795 80262.1528 127814.1836 148162.4074 Tetrahydrofuran 3153685.41 3507477.668 2767514.939 2958599.739 1461178.234 890193.3913 1326430.414 1116191.832 3301117.611 4051270.198 3173033.918 2990448.235 951259.6219 833005.8471 930588.1447 928258.6007 3822324.84 3345224.218 3879925.975 6257624.258 871204.7104 991003.1072 851404.3119 936490.6819 32258.07083 270336.3316 1943432.69 2104694.37 2122798.401 2171346.679 Tetrahydrouridine 2096104.032 2780953.838 3781426.589 1863630.648 2223472.529 3036869.835 3866980.732 2280046.123 2818287.758 2597786.613 1871174.779 1783231.203 3100821.17 2697216.622 3185366.441 2919209.698 2751938.362 3091915.217 3142803.027 1292865.864 2030783.702 2180028.46 1698453.36 2170201.91 9820.392034 9398.104951 2057383.636 2081085.824 2037599.272 1891164.691 Tetrahydrouridine 2 7447194.856 9510645.896 11912806.17 7046626.023 7590326.388 7534522.299 6801363.195 5360472.701 8878077.859 8540279.011 5803699.074 5400006.219 5841662.528 5328114.064 5416455.866 4791589.683 4347467.223 6580798.699 5333979.395 4337911.548 3954553.857 4391097.277 4368746.079 7208677.511 6056.586181 6226.106116 5570052.416 5109261.456 4895322.952 5128418.439 Tetrahydrouridine 3 1597111.005 2289106.125 3120656.312 1642420.345 1896905.866 1770464.11 1821752.001 1353839.538 2762542.439 2617501.7 1718793.152 1207134.701 1438344.257 1415661.908 1553073.594 1340202.859 1243183.826 1683028.464 1410593.307 977648.7211 1096545.995 1196262.618 1525399.999 1973950.626 2752.986486 2679.820809 1101206.353 1250769.58 1286755.465 1334200.589 tetramethyl Nordihydroguaiaretic Acid 584384.4713 424623.2074 236410.4751 285101.7999 433097.4524 190372.9324 137209.5912 199368.0886 598724.6895 442632.335 381286.4241 887504.0832 280805.7888 238553.8951 177574.3672 145602.1413 128835.3499 166523.4767 128361.0507 192176.6331 358998.7914 228480.7659 155121.7871 294758.076 20999.63284 20433.79666 311240.9112 238217.6598 268074.6561 276762.2736 Tetraneurin A 273928.3416 99093.56323 170329.0052 306574.0691 220315.4695 362629.7096 99795.82446 456285.3621 94868.46753 96978.18455 243302.308 187485.1025 88898.31483 209945.5563 142117.3965 229669.4696 151902.7019 181198.2907 106974.8521 100259.9339 135371.1248 106295.4355 120185.3419 101519.4761 13859.84326 16245.448 142791.2789 113691.1737 122618.6731 131939.0734 THIAMINE PHOSPHORIC ACID ESTER 329385.5943 236434.4556 51000.7889 180028.4958 10848.27598 948543.7789 585044.7514 710898.7979 406830.7125 24760.88478 47490.20164 12880.30182 11648.56333 770734.6453 497634.7069 723725.224 696817.3475 1047438.557 708729.4872 117743.1044 13076.2929 13395.25785 10119.67672 13597.50768 7356.724433 7614.469893 297470.0369 274302.8801 242071.0041 226996.8104 Thiosulfic acid 212784.6966 179018.5283 1572305.232 7676311.687 666003.0192 470981.9501 601228.4152 192763.0073 318480.8999 205490.2747 106895.9722 257441.9195 210682.6915 138194.436 131604.7844 87386.08472 55732.09247 56423.44677 108857.0953 54332.73078 386023.8293 308279.8765 187553.0383 546515.5429 6318.980291 5508.09573 369433.1394 449921.254 363732.3505 492225.5415 thr-arg 20663.36115 75428.23023 42316.7179 32148.32721 117469.9309 9505.176696 6961.943261 6925.795359 83526.1021 83201.68187 98823.88345 47462.48232 37481.97479 10718.43347 8415.588219 6138.280647 5265.123903 5734.572793 14733.50113 27130.09401 160785.8528 177484.693 63562.56277 301595.8652 1704.126376 1685.210881 48323.28948 52208.4889 43691.66178 55930.08306 thr-arg 2 111328.6393 434867.1287 175616.4333 116380.5324 383297.153 39023.89242 42838.50394 33788.26615 264934.608 257567.1172 467810.99 150633.6547 154967.3839 27990.89842 35000.13384 44655.48964 45771.32158 20234.27414 28015.12332 81340.92393 652943.4538 574609.0609 186995.5606 991744.1137 4768.594836 4537.205301 165496.1529 191166.8 138550.0911 115804.7333 Threonine 5347167.139 5865069.487 7078181.011 4862507.089 6455083.471 7035867.407 6173735.704 5098752.712 8095032.149 8668039.376 6267234.798 4935470.152 5670994.347 6056845.789 4802280.985 5760517.852 4541290.367 5391209.973 4997686.535 3518669.042 5087753.487 5445231.236 3718339.967 7009068.424 25168.547 25840.20009 4920648.973 5334473.94 5301537.303 5505823.09 Threonylglutamine 215664.1315 360240.2371 493120.5446 340037.0698 250153.4345 134738.8418 110729.3489 150609.0531 367554.177 290328.1805 373014.1377 139251.582 273466.6275 98229.06279 99601.77916 62751.53682 84267.44712 136351.8199 127350.3959 149185.4806 216834.0185 134873.1977 126928.1764 198626.9553 9376.578405 10638.14384 172730.9778 180085.6683 177890.279 182371.3639 Threonylglutamine 2 156386.1283 327729.3065 189984.488 116672.139 227474.2313 409020.3088 760487.4556 245466.8528 302162.9646 399413.8491 333285.7307 442467.3286 424697.994 393808.7093 497822.5954 455234.2142 319364.5004 504041.3138 456608.6575 46660.45847 637523.5601 768223.9107 624235.2023 673754.2162 2818.34366 2828.113971 304692.3067 331140.6992 317897.5471 338378.823 Thymidine 1708621.169 1602923.929 1451191.086 2080624.48 2413772.198 3528759.99 2788690.418 3093048.713 1968350.071 1965532.041 1535695.644 1522752.527 2267553.149 2403006.019 2710527.761 2524927.878 2016301.392 2550895.195 1662830.252 5168856.925 2388840.208 3141270.091 2330110.229 2750224.358 3682.54561 3561.799977 2387933.597 2492391.878 2648351.542 2671642.721 Thymine 1342658.322 1283499.151 1386808.021 1967933.007 1542324.806 2198842.285 2051534.516 2168931.452 1253055.324 1306026.759 995894.0155 927859.4054 1176181.777 1454831.836 1560390.294 1513984.473 1112352.842 1503573.183 992946.0702 3086499.399 1247097.989 1617027.239 1245698.821 1715414.116 4568.329088 3847.366144 1755848.075 1652268.97 1670130.118 1694848.622 Tiglylcarnitine 628293.7975 818300.4532 1039732.064 1246580.511 777400.4272 665490.6189 893529.401 777031.8418 645687.7323 672176.7797 586853.3018 442461.7076 540226.2753 489508.6816 644052.5636 556081.992 316851.645 384804.5377 440501.8144 293742.0379 447427.6134 533567.5927 446737.7407 544388.1791 6408.710099 5720.698484 487515.9279 562463.5992 534094.3499 506401.6854 Tiglylcarnitine 2 188383.6028 177737.6087 155046.8753 87321.91101 75365.61289 30330.88787 63681.79696 37418.38008 341116.3268 191813.3244 80207.80236 152396.5712 38844.87306 43439.74182 32390.97507 30664.68171 59214.16772 83312.64518 73008.27073 80038.8173 31333.17188 38649.3644 24398.64251 31292.59853 1589.114307 1527.912531 88101.15348 95809.51136 103996.9955 107786.0966 Timonacic 912144.4947 1157342.925 1225533.142 176216.2499 20427.74596 13895.57064 7796.373849 7176.553538 1157468.783 1065427.45 191276.2177 565361.0511 6219.012711 17850.5919 17830.65557 9769.4438 78975.2754 495006.1557 101804.555 263393.1981 5623.149617 13007.67434 16998.78499 7988.873629 3667.287352 3222.835238 301704.9064 288879.8993 313955.4359 288515.1228 Tocopherol 538021.5094 670638.2229 673839.8756 300833.8569 824272.3222 369955.1218 550475.8867 586438.8098 366275.7523 706895.2383 792952.3209 300274.2647 748647.9398 307363.3876 409116.025 354095.9839 409981.6008 627712.6292 670449.0184 577287.3787 521760.8839 688874.169 841092.2388 871590.303 10385.6057 12457.28329 929875.4426 1044474.826 896292.4029 769339.075 TOFA 149317.3 169284.674 174169.3239 428706.7072 458901.9541 563423.5955 492330.6604 439653.6696 210847.2006 215089.937 203295.2348 149686.9078 478552.0421 417938.8258 535490.8795 515679.5789 131350.2965 143168.5794 153582.1837 51461.96211 424938.2014 444755.1172 405395.0427 533518.876 70267.70473 65239.74815 279888.2993 285651.7184 305068.7476 465214.715 tp 1447665.907 1256601.287 511428.1327 549876.0433 1183604.324 245552.5626 278965.4708 473763.8989 1425520.356 1039647.216 1921478.779 3158624.733 732947.5057 337606.7503 258520.4776 175847.7076 205935.6031 203847.2178 244880.3414 1084468.059 1024919.468 685213.0813 609877.7638 743940.4231 4507.574984 4616.128091 813654.204 853989.4372 893575.9351 950917.0975 Trametinib-13C-d3 389662.9269 530162.2294 777615.139 391047.6536 605630.3072 527936.416 529723.9229 571993.7971 545054.022 635903.5532 756526.2128 664714.4189 445244.8072 594455.9114 614923.1617 632763.0681 914422.3539 833188.4938 633447.814 450663.7499 600448.1508 563896.1025 326205.7898 445454.6885 2841.123686 2389.963662 355095.9184 348273.7263 381868.164 371960.7894 trans-2-Tetradecenoylcarnitine 3948859.234 4413693.3 2977508.065 7524331.267 3840158.78 5350861.637 4089919.686 5837772.765 1559700.372 1661713.381 2837947.901 3406906.79 3628450.358 3571487.914 4358197.212 2619929.154 3156362.607 2023904.243 3627743.525 2850983.07 3505377.196 3759078.24 1873473.615 1653327.485 692676.2083 701102.9221 3387822.093 3428849.702 3249878.665 3052214.175 trans-3-Indoleacrylic acid 52694895.17 74261479.08 74421902.02 119642981.7 5724657.327 12368494.73 8094009.303 154367532.9 5483586.33 68757194.74 4562326.409 7301139.613 9500938.601 12123832.13 15120623.41 10679368.8 8699955.895 9761716.592 8426401.251 3812073.644 9918064.714 11461846.15 170190481 8506775.468 10532.70391 10832.2575 7399506.882 7142666.184 7219221.192 7737585.859 trans-3-Indoleacrylic acid 2 21023322.69 32004782.55 30979274.95 46081624.45 35930207.09 43837438.59 34852222.47 51538271.84 23977024.98 21397231.61 22780268.02 22004776.14 27556733.12 34737996.07 33693835.08 30299725.04 18624803.8 20281042.19 21570766.86 23992719.57 24472671.41 26680696.11 22260669.82 25651426.26 9474.82116 9415.834713 22496835.97 22070999.81 22179441.93 20320317.14 trans-4-Hydroxy-L-proline 98831695.35 92464149.91 97084488.06 72308405.01 46430609.77 52303863.6 46674267.58 43515672.17 108642092.4 113098117.2 84326487.19 85358683.01 42879829.4 46875626.34 39885148.56 36313655 52370605.24 87617369.16 51027177.58 34377949.73 34834460.84 35768853.97 31593153.7 40719220.92 9931.593456 10338.78028 55477584.18 56418115.83 53874974.88 52789522.8 trans-4-Hydroxy-L-proline 2 856695.5553 805336.9104 891141.5881 730172.7444 698040.51 719088.0656 861607.5866 681586.6281 991991.3528 947100.2347 688607.7912 607981.859 669538.6556 727311.9984 606879.4272 598290.9294 437350.2209 529215.3403 482252.4118 434895.0812 572915.7724 495344.3848 429520.1803 579598.195 17170.15449 17146.67748 546631.7944 518078.2578 589347.465 472949.1941 Traumatic Acid 1791971.794 1922637.53 3166873.021 2179975.203 1167731.108 997255.3923 1139097.284 874047.246 2121438.169 1650026.987 1346844.946 1624963.566 758031.1866 722531.8505 827107.2463 764399.0324 947685.1344 1073467.7 1118692.822 746888.4832 742376.6574 820881.4936 679085.0569 822067.8822 64161.4893 66989.64342 1086384.449 1126216.768 1163816.003 1194745.645 Traumatin 619241.5504 568152.8839 541653.5638 1236179.973 1790292.769 2044310.741 2120270.242 2085214.249 392185.8877 501146.8465 488051.7986 492969.8095 1059182.038 1405446.638 1782261.368 1429289.666 290955.3514 379906.9745 362151.4654 108252.6043 940506.3055 1408956.392 1406732.99 1605567.672 328451.2687 330588.7388 1002508.778 985732.0964 994562.4042 936202.852 Tricine 1608999.937 2350356.471 2351459.047 1539306.75 2131527.47 2805922.949 2898735.13 1385103.605 2868147.284 2112691.164 911090.6237 1196590.583 2757474.578 2214912.49 2293591.602 2975619.708 2012164.507 2714842.237 1890282.85 515590.2366 2090615.098 2387184.494 2013886.525 3175425.778 6309.27007 6135.427413 1871680.81 1742224.787 1647196.558 1668749.2 Triethylamine 810036.8503 653362.6481 847279.4535 595193.4777 819475.2923 665487.2225 715834.1966 688619.518 622034.6703 682688.8592 680023.124 499836.3024 614249.5394 664375.7978 552667.7643 732923.6012 567978.7878 601584.3155 977885.6069 634728.4994 598067.7067 672150.9425 587806.5296 863175.4713 85379.74074 140893.8993 388461.8552 421560.5403 511103.7123 544468.1651 Trifluoroacetic acid 10301914.2 13063381.59 12119813.06 11640187.65 11068029.24 10966434.63 10231742.87 11516742.05 14120024.86 13919479.04 15495849.42 25789340.41 12206192.23 11811931.21 12170051.95 13310890.43 17317149.06 17165237.05 18368762.03 20350053.25 12999792.74 14501294.97 12419235.62 13820925.81 4075417.569 4073205.88 11989777.03 12966148.95 13259320.58 13614459.73 Trifluoroacetic acid 2 386385551.7 416243990.8 428236316.5 413408087.9 405845819.1 393039018.4 413614928.9 381025605.5 460466683 467258833.7 450771149.9 419715250.5 403291871 391849709.6 416874365.3 424301119.5 444085896.4 436799314.4 408735375.4 411492392.4 398835159.2 395644525.8 343683204.5 400654460.8 5688173.136 5109303.943 326467706.7 373226075.5 358766126.1 364371269.3 Trigonelline 3118088.606 4179259.829 5969357.212 4292253.535 4328378.553 3965571.032 3928679.027 2679775.738 8108672.278 7947319.73 3571378.508 2589814.736 2171338.314 2509443.615 1970499.953 4258538.108 2178565.692 3354540.609 2166043.033 2000355.56 2986538.845 3194785.882 3867194.21 5723133.59 1749.417363 1757.428857 3282588.587 3297710.463 3349262.057 3117534.6 trimethadione 925488.6193 1171191.491 1791369.056 1370954.388 834514.9176 387862.6669 1388891.253 691182.3875 683716.3136 521070.3229 760787.8161 509604.9837 324402.2553 741663.8006 581210.1417 401349.676 560842.6732 440483.0802 601126.0846 483341.4863 359920.7978 550348.7045 364792.422 351572.9941 1320.793658 1281.419978 477523.473 465126.3988 642549.6807 560472.2233 Tulipalin A 6748287.923 9453259.487 9765325.617 10461015.61 10903938.47 9480911.46 3562051.535 2423734.581 25137533.09 18954423.5 2274054.633 11866204.36 12141335.93 12686143.27 13047079.91 25120374.34 9810224.182 17290080.46 10016393.28 4885495.282 13864785.96 15593817.47 14859892.8 21436416.2 419924.112 363810.9493 14888630.51 14818741.32 14758221.51 14429343.63 Tulipalin A 2 604398.6005 595395.1364 524255.7082 387460.2109 684183.3192 847489.9423 789656.6016 777623.5849 552415.5505 627193.3336 562369.2087 950828.7775 628533.5655 822930.5909 731529.7465 725938.6725 836998.3874 956585.8745 1025933.479 403153.2231 771455.9354 840439.4938 652131.8123 598615.1835 22267.64391 22732.02429 752045.3202 736030.3969 769148.9799 725619.7173 Tyrosine 4967296.107 3217762.003 3700651.874 5277439.967 3732215.434 3139177.818 4090883.869 7266589.21 3171272.24 3204845.814 3168746.945 2163102.765 5882619.87 2067833.936 1935834.248 2369627.707 3284196.126 1855262.01 1387092.774 1415206.091 3207538.542 1758745.196 2495702.777 3649674.665 48797.3841 17642.109 4084812.389 4523380.474 4633972.13 4683444.081 Undecanedioic acid 406526.9254 574106.6754 370514.4091 488358.8462 362588.7961 317751.0248 279413.7323 341352.6841 304204.2124 494179.3307 364333.1776 360181.9248 248385.1259 282732.2938 226860.9345 267865.4208 281486.456 268851.9696 270239.0602 201762.8027 269109.4889 289171.0128 241166.5364 323678.1289 47468.56196 44757.27297 296339.741 329719.2483 317008.038 337154.8077 Uracil 1746015.326 1348876.299 1927547.575 1569294.398 679595.0899 851952.8736 1541758.54 978393.3845 631734.9264 611529.2089 665218.3554 597032.5778 754307.5466 611391.6629 535401.2656 391084.7286 491270.6671 510079.3085 576557.045 827262.4614 472779.942 578835.7099 398843.7511 684355.5824 14007.50889 24294.83571 908829.5425 923354.8825 907583.9439 932445.2712 Uracil 2 1120784.708 840548.1688 1026644.807 827094.7108 493774.763 602532.9883 1010050.512 659309.5681 482600.8007 426628.0783 422164.8061 482387.9019 617505.3275 436708.6624 419886.4254 346709.2781 392039.4712 424510.3353 395046.9022 690375.2871 434335.4324 481572.9053 339778.2206 506450.7665 94067.90932 100008.9716 568961.9881 640051.7663 686929.5224 669639.7196 Uracil 3 804168.1868 796172.3162 931125.5879 609659.806 444859.9437 644565.5673 580862.3093 479946.0066 622536.731 567896.4581 667090.95 589085.6736 475885.6523 322473.8444 448692.2267 114678.2362 320614.102 256915.5221 399405.7677 346953.4799 303648.7453 353172.9777 79083.20547 225558.9421 2341.985336 4531.530542 455579.5823 340645.4712 537740.4351 489477.2531 Uric acid 5918310.672 1187042.057 694394.987 5322073.665 2873333.625 2973327.267 2354257.26 4655605.198 1141182.786 2510019.258 3317726.648 5625424.367 3865786.634 8664897.968 5568738.162 3351993.919 2929309.223 3767955.104 6180123.675 4913284.021 9670034.733 8555213.231 16011882.26 3207188.539 3479.988033 4208.555889 16891745.4 17074823.41 17446966.05 17393433.41 Uric acid 2 5924655.513 2049528.199 1412034.134 5392078.448 1284347.078 2973327.267 3532994.214 5162374.63 4037952.026 2524556.831 3317726.648 5436769.57 4499895.936 8175091.614 5568738.162 3384671.227 3242093.559 3905813.802 6180123.675 5031036.096 9643412.561 8839780.477 16098692.45 3207188.539 4835.197872 5847.491511 16891745.4 17215926.48 17554193.51 17393433.41 Uric acid 3 57354358.26 31948076.43 33785952.62 63398729.16 41910756.19 48475242.34 38843948.85 62858136.13 42929035.22 36927160.68 35097079.69 48590055.42 43380165.67 63820885.66 41359702.43 30595747.61 27680721.76 27579471.78 34341010.71 26387889.17 60288313.94 47839467.47 53372507.3 33468811.88 5393.774397 4701.61709 71505132.49 72985953.05 76755177.92 74257800.02 Uridine monophosphate 3633103.444 1644028.349 148184.3696 1285428.396 10299.39166 8663.920938 11828.91583 7768.299884 3357238.49 140967.8908 806304.9528 71592.32838 11509.49936 44416.618 6776.891875 5979.616909 2875143.904 7111119.685 36874.74359 366008.4642 11717.85367 11349.1647 8532.849491 7085.807469 6824.661401 4824.962437 758456.8035 725304.2555 828009.744 871547.1486 Urocanic acid 2457441.155 2768694.4 1938423.369 7055579.429 5076708.225 1010406.673 2339673.527 4668580.519 3227532.704 2698297.046 9501319.594 3147554.155 1684144.218 1402021.753 1508663.757 1368781.684 1788623.674 1035433.886 2773559.699 1114506.498 5083000.277 2696926.114 1622012.955 1746849.334 177123.7297 215824.0922 2794466.892 2746266.112 2619918.554 2652006.626 val-arg 368717.7999 352177.5576 348700.8918 518727.6323 595052.3876 98107.96183 56580.80484 96300.25473 580570.8699 360863.447 504729.0155 53909.86373 516330.0895 70001.20474 52763.88903 58146.10187 128662.5057 68783.38389 94272.60187 529402.4701 637190.7928 440131.9796 463117.696 456159.0529 6237.268668 6488.122337 340626.0287 335693.7443 312213.2274 300025.9887 Vanillic acid 4-sulfate 1900599.807 3814637.519 5508764.814 2580502.836 2534793.139 1670645.297 3018491.667 1564359.578 3091208.582 2632046.307 1275406.246 514361.5985 1289808.051 1232984.401 1180400.446 2162894.86 663065.1792 1024803.002 835921.0885 412457.1608 1612480.587 1679638.019 1930700.089 3825503.806 2664.70029 2657.885685 1763755.348 1942796.327 1984986.783 2029175.006 Vanillin 230436.722 384636.9129 295973.3989 240661.582 310193.3452 214064.7159 198377.9379 226415.8083 333348.2102 352652.9021 261393.9157 256592.6279 254530.9736 214138.6687 208892.9565 280525.6423 170824.4857 199082.8742 214674.4209 147500.8188 252710.8148 267178.4848 233406.0392 470372.9739 1631.984105 1599.430484 239886.7984 236650.4187 247208.1889 228457.405 Vanillyl alcohol 126395.9952 116643.9228 212950.9016 99409.41734 190142.4231 124142.8984 116880.647 245966.7587 88794.32701 171402.6269 258990.713 98058.15673 87198.31069 115918.6047 95916.19264 77023.35055 105434.6387 105041.6134 62522.3199 53424.80213 127143.8248 88552.95391 53290.08726 58800.35772 1236.63165 1224.378168 94238.17623 100944.6747 102243.6597 96766.96172 Varanic acid 182008.6049 168964.6797 189501.4514 441547.7686 229869.2708 263351.5052 239543.4851 266422.3789 184561.7718 206157.5675 214293.2827 218505.5632 249831.6397 224310.3788 253148.6237 236323.2601 258246.9622 212757.7961 246099.8096 117671.9183 219176.8385 211229.1567 194402.0878 171103.4545 5895.606399 9893.2049 181320.7764 199295.6074 219704.0053 235906.3434 Vigabatrin 1098564.522 1175664.472 1464202.202 750887.123 57304.23143 92837.9819 72894.754 66983.53334 985050.8445 1061543.615 290267.9552 461938.1437 52325.01052 109197.899 122383.0908 110563.8656 324688.7074 1129662.674 587226.5838 239286.723 30504.04973 29285.2251 35976.34758 54432.99202 7863.602142 8942.40627 440287.7246 418004.9159 432278.3467 371755.2949 Vinbarbital 483247.8324 1111120.332 901720.2123 259638.4588 1095102.569 2665251.343 2903253.872 954621.4526 1619431.846 1025034.164 877677.6923 2791340.596 3274011.206 2671830.235 3170842.638 2431881.424 2142451.785 2669396.1 2042473.713 262103.0476 3487401.817 4965671.164 3012458.136 3176947.218 22898.98644 18577.98136 2002676.208 1853830.884 1773021.023 1595033.377 Vitamin C 1039329.932 1207818.531 895632.5335 456832.4684 661311.1218 476919.6992 647684.6406 590446.007 745392.3235 824082.8365 773747.5859 758443.1819 525597.8184 515593.3425 578235.3159 561642.6653 947667.5506 649834.0537 785177.1081 631571.9071 502922.2125 449850.1627 346454.7487 345701.7976 13951.31329 15472.88859 683672.2709 658095.7322 657616.8765 633724.2388 Vitamin C 2 672150.1497 845816.3948 1627635.253 439832.2383 919631.7156 1843202.006 900828.8533 1010564.032 1701673.418 1827377.384 399281.9395 1096593.054 840028.771 1841187.735 832628.3383 1527595.621 522471.9836 961386.6684 610310.5876 263848.9667 832581.6575 570525.5596 442159.3527 518672.1515 2239.085719 7199.297252 579734.5263 575349.7357 642650.1118 621982.2948 VS1150000 2799792.502 2791396.345 3622556.706 2663400.129 2654798.935 1786528.75 1657492.073 1942832.494 1162666.837 2359275.91 2351291.95 1718118.944 1630664.707 2044782.871 951933.5355 1935281.807 1533649.519 1296745.512 1328981.076 1497120.903 1466417.119 1461072.429 1905958.545 2306723.961 275333.7725 287440.7914 1839912.963 1932986.392 2000073.12 1976754.952 vuf10460 91993.61869 113432.3335 108745.6487 196338.7818 184897.2957 136640.6331 614008.0801 194853.7575 113574.626 96738.92338 92291.56106 170677.1999 171021.1697 168116.0623 157843.982 147989.977 75141.11694 53881.62199 77519.97685 161030.5448 171934.6468 147971.4655 108046.6366 156947.7148 3901.991182 3803.007174 86991.67177 121550.7478 113635.0084 131429.3084 Xanthine 5842696.859 38290603.41 603469.1273 45021861.5 16910001.47 44733832.66 17033729.13 43551959.57 8166064.892 21002350.98 26393185.35 467725.4841 17335.0744 13948076.4 8099375.475 7802389.776 6109088.029 5634976.101 862578.0843 105255.9298 19344.04049 18819.82078 17307.72713 19650.54306 3630.771209 3480.856376 10676431.43 10507471.63 10493655.04 10038174.99 Xanthine 2 3689397.018 22489674.66 401750.4428 25526344.55 10635995.85 28531334.62 10960720.11 26792372.74 5477930.835 13824490.51 17490200.69 349408.9604 15240.07616 8932121.728 5679502.126 5707826.913 4473112.102 4096654.38 718378.108 93055.95261 23331.61251 17018.40387 15572.13551 16744.88352 4123.287853 4024.718196 6737574.378 7035194.423 7443449.971 7588669.26 xestoaminol B 608854.3065 574548.2228 475693.7142 571608.2137 570747.1553 559265.6235 494334.9907 502195.332 517777.0941 466493.5617 429726.5866 401881.2794 562209.5317 571208.4628 527003.4961 567078.9959 508756.3999 515609.0702 668053.7519 468176.9491 496371.4968 446649.1043 506460.4813 397601.6724 9804.39189 10632.73604 638735.138 543524.8614 520569.5642 419061.6351 Xylenesulfonate 17327.94207 18920.64536 19675.98118 18543.32393 1846108.899 14551.1083 16891.46522 15629.01031 196766.9454 42134.92365 102466.8337 337305.2812 14812.32853 14346.76184 14044.09562 21448.5224 25509.06277 15239.76942 15437.48483 13222.81866 15146.99179 16478.59094 14822.51431 17141.60083 2142.121152 1304.950903 50961.41963 92887.16012 96858.29452 90743.57701 YQ2978400 132856.1078 227980.1054 162770.2164 379537.2384 583477.6354 773076.0452 679137.1775 611917.5688 107920.4349 192484.3179 175199.2118 99322.75761 568535.3506 552918.667 707604.6036 685937.2001 115374.8467 117372.7024 198094.017 60344.1048 448566.3534 638042.2023 545479.3433 781912.3227 26173.03746 28914.79231 371493.9694 398550.9432 421028.256 417410.0569 YQ3683000 1791971.794 1922637.53 3166873.021 2179975.203 1167731.108 997255.3923 1139097.284 874047.246 2121438.169 1650026.987 1346844.946 1624963.566 758031.1866 722531.8505 827107.2463 764399.0324 947685.1344 1073467.7 1118692.822 746888.4832 742376.6574 820881.4936 679085.0569 822067.8822 66279.78912 67217.77081 1086384.449 1126216.768 1163816.003 1194745.645 YV8195000 60098396 78904904.04 81624816.64 65618202.59 80858738.65 79852031.23 76450590.65 77491707.3 75140312.75 72275539.87 64367931.16 44668733.35 53760290.67 59979330.38 53859615.03 53019752.7 37562595.78 39105765.36 36416495 52350399.56 49852842.23 51551881.24 44932548.96 53335183.26 5553511.278 5487458.96 52156119.45 52636164.93 52692416.04 51305730.32 Zalcitabine 5997811.766 5572406.942 5606940.82 9486491.427 3258286.39 1541209.095 2170615.824 2320244.265 8591793.627 8533473.482 13793224.56 4936661.766 1522526.933 1632158.283 2808354.65 1490850.622 4173637.246 4248047.755 6002875.872 3868732.347 1739159.741 2806844.898 1233611.911 1714526.217 6920.153509 6597.248913 3813899.995 3827167.512 3672616.45 3278810.002 Zalcitabine 2 67808.43635 39414.12102 93750.1417 68909.06557 1024619.779 35400.63068 36692.20715 34123.63149 316035.845 108736.1109 1165020.709 4180176.09 645468.4343 28906.58541 31249.64282 33894.41293 35761.02141 33867.35579 32234.75091 542441.1285 883096.6408 1026881.68 310822.8881 477474.6139 9406.569005 9784.88722 375632.2996 386441.0872 325722.3177 321488.9267 Zebularine 1496838.349 1660919.677 1318049.09 1890708.897 2261585.553 4267899.732 3034600.574 3814122.145 2113818.325 1876044.645 1684783.231 1923837.183 2938417.348 2660630.865 3283824.495 3078680.936 2515361.702 2821669.67 1676265.811 6673572.307 2599574.661 2905226.306 2158764.619 2642021.145 2330.208007 2282.412177 2280974.753 2385532.353 2567380.917 2585647.377 zoapatanol 230775.3235 208187.8483 269071.7054 256010.052 210868.4218 408675.6653 313671.684 525838.6099 116517.2624 94492.46002 120521.8026 155496.4936 290391.8274 257825.3434 362932.6205 194195.0846 119277.3635 95572.17678 115409.6748 76597.64821 203091.3104 269119.1862 177976.4766 188537.7475 10385.22532 10953.42256 201495.8394 213143.0273 247117.0196 187675.4312 "_,_-Trehalose" 2787175.909 2992052.175 2484624.866 2040156.842 2543772.274 1365494.887 1010443.182 898827.1486 3095540.124 3612559.399 3565480.85 3747562.026 2370790.307 941656.93 843882.6934 1279352.741 1134477.445 970736.5071 1569208.296 1417040.034 1303850.503 2327453.897 1439902.389 2486277.462 53899.96418 36167.70817 1616611.708 1897812.314 1937557.427 2014770.918 _-L-Glutamyl-L-glutamic acid 4146701.022 4310547.671 4459288.534 7538197.368 2584660.792 2274441.956 2648009.851 1669337.375 3840614.669 2692046.137 3118788.061 1742461.24 2487781.131 1474210.845 1638335.865 1632732.612 1302048.417 1915790.834 1295986.373 1572296.509 1599917.366 1595709.395 1106875.057 2449484.847 5658.508078 6086.666721 2061132.703 1939633.092 1899229.439 1915836.714 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Formula Polarity CV(QC) m/z RT [min] .alpha.-Aminoadipic acid C6 H11 N O4 Neg 7.813357426 160.06153 4.341 .alpha.-Aminoadipic acid 2 C6 H11 N O4 Neg 15.37032293 142.0509 0.54 .ALPHA.-TOCOPHERONIC ACID C16 H22 O5 Pos 20.01328822 295.15139 0.422 .beta.-Alanine C3 H7 N O2 Pos 3.758443881 90.05494 1.81 .beta.-Alanine 2 C3 H7 N O2 Neg 4.405167911 88.04035 3.032 .beta.-Alanine 3 C3 H7 N O2 Neg 5.453979009 88.04037 0.831 (-)-Andrographolide C20 H30 O5 Pos 7.726572253 351.21407 0.434 (-)-Camphanic acid C10 H14 O4 Neg 5.019899925 179.07136 0.479 (-)-Lupinine C10 H19 N O Pos 19.42581956 170.15403 0.418 (-)-Spiculisporic acid C17 H28 O6 Neg 2.898347166 327.18135 0.451 (.+/-.)-Mellein C10 H10 O3 Neg 9.050657729 177.05569 0.46 ({5-[(2S)-2-Carboxy-2-(trimethylammonio)ethyl]-1H-imidazol-2-yl}sulfanyl)oxidanide C9 H15 N3 O3 S Pos 4.886942519 246.09068 3.627 (+)-10-Deoxymethynolide C17 H28 O4 Neg 2.541609294 295.19145 0.434 (+)-calycanthidine C23 H28 N4 Neg 29.13953729 359.22272 0.426 (+)-castanospermine C8 H15 N O4 Neg 3.783964288 188.09283 0.531 (+)-Goniothalesdiol C14 H18 O5 Neg 2.055253214 265.10815 0.479 (+/-)-Camphoric acid C10 H16 O4 Neg 2.090219652 199.09757 0.471 (+/-)9-HpODE C18 H32 O4 Neg 3.41906338 311.22276 0.426 (±)-Malic Acid C4 H6 O5 Neg 13.09543067 133.01424 3.119 (_)-trans-Methyl dihydrojasmonate C13 H22 O3 Neg 3.647623682 225.14962 0.453 "(10E,12E,23E,47E)-14,18,19,22,31,33,40,41-Octahydroxy-2,11,23,47,50-pentamethyl-35-methylene-27-oxo-26,53,54,55-tetraoxa-6-azaheptacyclo[23.21.5.1~3,45~.1~17,21~.1~29,32~.1~39,43~.0~2,7~]pentapentaconta-6,10,12,23,45,47-hexaen-30-yl hydrogen sulfate" C56 H85 N O17 S Pos 21.54811629 538.78262 4.242 "(10E,15Z)-9,12,13-Trihydroxy-10,15-octadecadienoic acid" C18 H32 O5 Neg 6.079645161 327.21772 0.46 (10E)-9-Hydroxy-11-(3-pentyl-2-oxiranyl)-10-undecenoic acid C18 H32 O4 Pos 12.17829191 335.21906 0.424 (10S)-Juvenile hormone III diol C16 H28 O4 Neg 4.084730805 283.1915 0.436 "(12E)-14-Pentyloxacyclotetradec-12-ene-2,11-dione" C18 H30 O3 Pos 14.02290545 295.22689 0.412 (13Z)-13-Hexadecen-11-ynal C16 H26 O Pos 29.27718761 235.20566 0.418 "(13Z)-N-[(2S,3R,4E)-1,3-Dihydroxy-4-hexadecen-2-yl]-13-docosenamide" C38 H73 N O3 Pos 14.8635352 592.56974 1.782 "(15R,21S)-18,21,22-Trihydroxy-3-methyl-18-oxido-12-oxo-13,17,19-trioxa-18lambda~5~-phosphadocosan-15-yl 22-methyltricosanoate" C43 H85 O10 P Pos 3.480235628 793.59307 0.547 "(17Z,21R)-27-Amino-24-hydroxy-24-oxido-19,23,25-trioxa-24lambda~5~-phosphaheptacos-17-en-21-yl (5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-icosapentaenoate" C43 H76 N O7 P Pos 3.565661142 782.56891 0.553 "(17Z)-N-[(2S,3R,4E)-1-{[2-Acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxy-4-octadecen-2-yl]-17-hexacosenamide" C64 H118 N2 O18 Pos 5.984335853 602.42525 2.994 "(17Z)-N-[(2S,3R,4E)-1-{[alpha-D-Galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxy-4-octadecen-2-yl]-17-hexacosenamide" C74 H135 N O28 Neg 4.333948351 741.94882 3.019 "(18R,24S)-21,24,25-Trihydroxy-21-oxido-15-oxo-16,20,22-trioxa-21lambda~5~-phosphapentacosan-18-yl (11Z)-11-docosenoate" C43 H83 O10 P Pos 9.689740291 791.57798 0.547 "(18R,24S)-21,24,25-Trihydroxy-21-oxido-15-oxo-16,20,22-trioxa-21lambda~5~-phosphapentacosan-18-yl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate" C43 H73 O10 P Neg 60.30434844 779.48762 2.551 "(1aR,1bR,2R,4aR,7aS,7bR,8R,9R,9aS)-9a-(Decanoyloxy)-2-hydroperoxy-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,2,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl benzoate" C37 H50 O10 Neg 3.774609553 653.32686 1.124 "(1R,9S)-11-(1-Methyl-4-piperidinyl)-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one" C24 H28 F3 N3 O2 Pos 5.926012087 448.2278 0.701 "(1S,2R,5S)-2-Isopropyl-5-methylcyclohexyl 3-oxobutanoate" C14 H24 O3 Pos 2.775788784 241.17982 0.472 "(1S,2R,5S)-2-Isopropyl-5-methylcyclohexyl 3-oxobutanoate 2" C14 H24 O3 Neg 3.115177624 239.16524 0.432 "(1S)-1,5-Anhydro-1-benzyl-D-galactitol" C13 H18 O5 Neg 3.680942459 235.09761 0.472 (1Z)-1-Ethylidene-7-isopropyl-3-{[(2Z)-2-methyl-2-butenoyl]oxy}-4-methylene-2-oxooctahydro-1H-inden-5-yl (2E)-3-methyl-2-pentenoate C26 H36 O5 Pos 40.28709444 429.26109 0.426 "(1Z)-2-Hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxy-2-octadecanyl]pentadecanimidic acid" C33 H67 N O5 Neg 7.021372424 556.49196 1.796 "(2-Hydroxy-2-oxido-1,3,2-dioxaphospholan-4-yl)methyl (9Z,12Z)-9,12-octadecadienoate" C21 H37 O6 P Pos 20.60537203 417.2398 0.829 "(2,7-Dimethyloctahydro-1H-cyclopenta[c]pyridin-4-yl)methanol" C11 H21 N O Pos 5.71086797 184.16964 0.414 "(20E)-7-Butyl-11,16,23,24,25-pentahydroxy-10,19,20-trimethyl-15-methylene-8,13,28,29-tetraoxatetracyclo[22.3.1.1~3,6~.0~12,14~]nonacos-20-ene-9,18-dione" C33 H52 O11 Neg 17.69519626 623.34267 0.932 "(20Z)-6-Hydroxy-6-oxido-12-oxo-5,7,11-trioxa-2-aza-6lambda~5~-phosphapentacos-20-en-9-yl (9Z)-9-tetradecenoate" C34 H64 N O8 P Pos 8.924158403 646.4443 1.783 "(21R,27S)-24,27,28-Trihydroxy-24-oxido-19,23,25-trioxa-24lambda~5~-phosphaoctacosan-21-yl (6Z,9Z,12Z,15Z)-6,9,12,15-octadecatetraenoate" C42 H77 O9 P Neg 15.20372006 755.5228 2.592 "(21R,27S)-24,27,28-Trihydroxy-24-oxido-19,23,25-trioxa-24lambda~5~-phosphaoctacosan-21-yl (9Z)-9-nonadecenoate" C43 H85 O9 P Neg 12.57326038 775.58093 2.599 "(2beta,3beta,5beta,11alpha,22R,24R)-2,3,11,14,20,22,25-Heptahydroxyergost-7-en-6-one" C28 H46 O8 Pos 10.90025763 552.35297 0.527 "(2beta,3beta,5beta,22R)-2,3,14,25-Tetrahydroxy-6-oxocholest-7-en-22-yl (9Z,12Z)-9,12-octadecadienoate" C45 H74 O7 Neg 15.78874709 725.54233 1.797 "(2E,4E,6S,8E,11E)-6-Hydroxy-2,4,8,11-tetradecatetraenoic acid" C14 H20 O3 Pos 3.759336143 237.14857 0.442 "(2E,4E,7E)-9-Oxo-2,4,7-decatrienoic acid" C10 H12 O3 Pos 29.22484556 181.08592 0.438 "(2E,5Z,7E)-decatrienoylcarnitine" C17 H27 N O4 Pos 1.282805057 310.20129 0.445 "(2E,6Z,10Z)-13-[(2R)-6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-2-yl]-2,6,10-trimethyl-2,6,10-tridecatrienoic acid" C29 H42 O4 Pos 35.89865726 487.33948 0.416 (2E)-3-(3-Hydroxyphenyl)acrylaldehyde C9 H8 O2 Pos 5.548053721 149.05973 1.809 (2E)-3-(4-Hydroxy-3-methoxyphenyl)-N-(4-oxobutyl)acrylamide C14 H17 N O4 Pos 6.971474666 264.12061 0.491 (2E)-3-Methyl-4-(sulfooxy)-2-butenoic acid C5 H8 O6 S Neg 5.554610671 194.99683 1.031 "(2E)-4-Hydroxy-7-({(2R)-1-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z)-9-octadecenoyloxy]-2-propanyl}oxy)-7-oxo-2-heptenoic acid" C34 H59 O16 P Neg 3.020679804 753.34883 0.798 "(2E)-7-({(2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z)-9-octadecenoyloxy]-2-propanyl}oxy)-4,7-dioxo-2-heptenoic acid" C34 H57 O16 P Neg 4.902844332 751.333 0.795 "(2R,3R,4S,5S,6R)-3-(acetyloxy)-2-[(acetyloxy)methyl]-5-(hexanoyloxy)-6-[(2S,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl tetradecanoate" C34 H60 O13 Pos 6.822186303 699.37727 0.904 "(2R,3R,4S,5S,6R)-3-(acetyloxy)-2-[(acetyloxy)methyl]-5-(hexanoyloxy)-6-[(2S,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl tetradecanoate 3" C34 H60 O13 Pos 26.65534303 699.37717 0.846 "(2R)-1-[(1Z)-1-Hexadecen-1-yloxy]-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-propanyl (9Z)-9-pentadecenoate" C40 H75 O12 P Neg 14.55856909 777.49086 2.59 (2R)-2-(Acryloyloxy)-3-(hexadecyloxy)propyl 2-(trimethylammonio)ethyl phosphate C27 H54 N O7 P Pos 18.874166 536.3707 1.088 "(2R)-2-[(8Z,11Z,14Z)-8,11,14-Icosatrienoyloxy]-3-(pentadecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate" C43 H80 N O8 P Pos 8.456738011 770.56964 0.556 "(2R)-2-[(9Z,12Z)-9,12-Hexadecadienoyloxy]-3-[(hydroxy{[(1R,2S,3S,4R,5R,6S)-3,4,5-trihydroxy-2-{[alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl]oxy}-6-(alpha-D-mannopyranosyloxy)cyclohexyl]oxy}phosphoryl)oxy]propyl nonadecanoate" C80 H141 O43 P Pos 26.29731391 607.9598 1.071 "(2R)-2-[(9Z,12Z)-9,12-Hexadecadienoyloxy]-3-[(hydroxy{[(1R,2S,3S,4R,5R,6S)-3,4,5-trihydroxy-2-{[alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl]oxy}-6-(alpha-D-mannopyranosyloxy)cyclohexyl]oxy}phosphoryl)oxy]propyl nonadecanoate" C68 H121 O33 P Neg 20.4099299 747.36948 3.198 "(2R)-2,3-Bis(hexadecyloxy)propyl 2-(dimethylamino)ethyl hydrogen phosphate" C39 H82 N O6 P Pos 13.87919112 692.594 1.774 "(2R)-2,3-Dihydroxypropanoic acid" C3 H6 O4 Neg 5.416792275 105.01928 0.92 "(2R)-3-(Heptadecanoyloxy)-2-[(9Z,12Z,15Z)-9,12,15-octadecatrienoyloxy]propyl (5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-icosapentaenoate" C58 H96 O6 Pos 3.564527316 445.36768 0.394 "(2R)-3-[(Hydroxy{[(1R,2S,3S,4R,5R,6S)-3,4,5-trihydroxy-2-{[alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl]oxy}-6-(alpha-D-mannopyranosyloxy)cyclohexyl]oxy}phosphoryl)oxy]-2-[(9Z)-9-octadecenoyloxy]propyl nonadecanoate" C70 H127 O33 P Neg 12.12764683 762.38981 2.994 (2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(9Z)-9-pentadecenoyloxy]propyl (11Z)-11-docosenoate C42 H80 N O8 P Pos 4.039325905 758.569 0.644 (2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(9Z)-9-tetradecenoyloxy]propyl pentadecanoate C34 H66 N O8 P Neg 16.07340664 646.44529 1.793 "(2S,3R,4E,6E)-2-Amino-4,6-tetradecadiene-1,3-diol" C14 H27 N O2 Pos 4.136605141 242.21142 0.418 "(2S,3R,4E)-2-[(13Z)-13-Docosenoylamino]-3-hydroxy-4-octadecen-1-yl 5-acetamido-6-[(1S,2R)-2-({5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-3,5-dideoxy-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" C74 H131 N3 O29 Pos 19.25283645 763.94318 0.911 "(2S,3R)-3-Hydroxy-2-(tetracosanoylamino)octadecyl (1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-alpha-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate" C60 H117 N O24 P2 Pos 24.43023806 649.88168 2.981 "(2S,4S)-4-Amino-2-hydroxy-2-methylpentanedioic acid" C6 H11 N O5 Neg 8.864876971 176.05643 4.729 (2S)-1-(beta-D-Galactopyranosyloxy)-3-(palmitoyloxy)-2-propanyl (9Z)-9-hexadecenoate C41 H76 O10 Neg 7.232166621 727.5395 1.796 "(2S)-1-(Henicosanoyloxy)-3-hydroxy-2-propanyl (10Z,13Z,16Z)-10,13,16-docosatrienoate" C46 H84 O5 Neg 4.577283529 715.62524 2.603 "(2S)-1-{[11-(3,4-Dimethyl-5-propyl-2-furyl)undecanoyl]oxy}-3-hydroxy-2-propanyl 13-(3-methyl-5-pentyl-2-furyl)tridecanoate" C46 H78 O7 Pos 14.61267903 743.57861 0.55 "(2S)-1-Hydroxy-3-(tridecanoyloxy)-2-propanyl (5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-icosapentaenoate" C36 H60 O5 Pos 23.82231655 573.45058 0.401 "(2S)-2-{[11-(3,4-Dimethyl-5-pentyl-2-furyl)undecanoyl]oxy}-3-hydroxypropyl 13-(3-methyl-5-pentyl-2-furyl)tridecanoate" C48 H82 O7 Pos 29.0964354 771.60801 0.548 (2S)-2-Hydroxy-3-[(10Z)-10-tetradecenoyloxy]propanoic acid C17 H30 O5 Neg 2.432353645 313.20203 0.451 (2S)-2-Piperazinecarboxamide C5 H11 N3 O Pos 28.62884121 130.09749 4.348 "(2S)-3-{[(1Z)-11-Methyl-1-dodecen-3-yn-1-yl]oxy}-1,2-propanediol" C16 H28 O3 Neg 4.089722011 267.19658 0.428 "(2S)-3-Hydroxy-1,2-propanediyl dibutanoate" C11 H20 O5 Neg 2.033164097 231.12375 0.493 "(2S)-3-Hydroxy-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)butanoic acid (non-preferred name)" C10 H19 N O8 Pos 15.5369927 282.1183 3.716 "(2S)-3-Hydroxy-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)propanoic acid (non-preferred name)" C9 H17 N O8 Pos 8.969609928 268.10256 4.114 "(2S)-3-Methyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)butanoic acid (non-preferred name)" C11 H21 N O7 Pos 8.192296844 280.139 2.071 "(2S)-4-(Methylsulfanyl)-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)butanoic acid" C11 H21 N O7 S Pos 2.932598607 312.1111 2.104 "(2S)-4-Methyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)pentanoic acid (non-preferred name)" C12 H23 N O7 Neg 1.187713651 292.14013 1.816 "(2S)-4-Methyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)pentanoic acid (non-preferred name) 2" C12 H23 N O7 Pos 2.73552718 294.15465 3.42 "(2S)-4-Methyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)pentanoic acid (non-preferred name) 3" C12 H23 N O7 Pos 8.256616736 294.15461 1.826 "(2S)-4-Methyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)pentanoic acid (non-preferred name) 4" C12 H23 N O7 Pos 14.01588143 294.15472 3.231 "(2S)-4-Methyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)pentanoic acid (non-preferred name) 5" C12 H23 N O7 Pos 14.49031235 294.15461 1.697 (2S)-5-Carbamimidamido-2-(2-oxo-1-azetidinyl)pentanoic acid C9 H16 N4 O3 Pos 2.13899305 229.1295 4.008 "(2Z,6E)-N-(2-Hydroxyethyl)-2-methyl-2,6-icosadienamide" C23 H43 N O2 Pos 7.597659769 366.33663 0.389 "(3,4-Dihydroxyphenyl)(hydroxy)acetonitrile" C8 H7 N O3 Pos 10.00753263 166.04986 0.535 "(3beta,24R)-Ergost-5-en-3-yl 6-O-[(7Z,10Z,13Z)-7,10,13-hexadecatrienoyl]-beta-D-glucopyranoside" C50 H82 O7 Pos 10.95503894 795.60834 0.545 "(3beta,5alpha,6alpha,7beta,15alpha,22E)-5,6-Epoxyergosta-8(14),22-diene-3,7,15-triol" C28 H44 O4 Pos 53.88063404 445.33057 0.403 "(3beta,5alpha,7alpha,12alpha,24R)-3-({3-[(4-Aminobutyl)amino]propyl}amino)-7,12-dihydroxycholestan-24-yl hydrogen sulfate" C34 H65 N3 O6 S Neg 6.893697529 642.45064 1.792 "(3beta,5alpha,7alpha)-3-({3-[(4-Aminobutyl)amino]propyl}amino)-7-hydroxy-24-oxocholestan-27-yl hydrogen sulfate" C34 H63 N3 O6 S Pos 8.289209772 642.44954 1.783 (3beta)-Cholest-5-en-3-yl (23Z)-32-[(9Z)-9-octadecenoyloxy]-23-dotriacontenoate C77 H138 O4 Neg 8.582414153 562.52631 1.788 "(3beta)-Cholest-5-en-3-yl (5Z,8Z,12E,14Z)-11-hydroperoxy-5,8,12,14-icosatetraenoate" C47 H76 O4 Pos 68.55551393 705.58109 0.93 "(3beta)-Cholesta-5,7-dien-3-yl hydrogen sulfate" C27 H44 O4 S Neg 9.803887035 463.29141 0.507 "(3beta)-Ergosta-5,24(28)-dien-3-yl hydrogen sulfate" C28 H46 O4 S Neg 5.448446775 477.30459 0.533 "(3E,5E,7E,9E)-5,7-Diethyl-9-methyl-3,5,7,9-tridecatetraene" C18 H30 Pos 3.928704663 247.24193 0.41 "(3E,5E)-tridecadienoic acid" C13 H22 O2 Pos 3.74174183 228.19581 0.438 "(3E)-2,5-Dioxo-3-hexenal" C6 H6 O3 Neg 13.67723238 125.02437 0.47 "(3E)-2,5-Dioxo-3-hexenal 2" C6 H6 O3 Neg 32.41192682 125.02438 3.166 (3E)-4-(pyridin-3-yl)but-3-enoic acid C9 H9 N O2 Neg 19.90693 162.05602 0.616 (3E)-4-(pyridin-3-yl)but-3-enoic acid 2 C9 H9 N O2 Neg 23.34782104 162.05605 0.556 "(3E)-6-[16-(Hexopyranosyloxy)-19-methoxy-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.0~1,13~.0~4,12~.0~5,9~]nonadec-2-en-8-yl]-2-methyl-3-hepten-2-yl hexopyranoside" C43 H70 O14 Pos 21.45003863 406.24868 0.569 "(3Î_,5α,22Î_,25S)-Spirosolan-3-yl 4-O-Î_-D-glucopyranosyl-Î_-D-galactopyranoside" C39 H65 N O12 Neg 11.02201212 738.43827 1.79 (3S)-3-{[(3S)-3-Aminobutanoyl]amino}-5-methylhexanoic acid C11 H22 N2 O3 Pos 8.38702542 231.17027 0.564 (3S)-3-{[(3S)-3-Aminobutanoyl]amino}-5-methylhexanoic acid 2 C11 H22 N2 O3 Pos 29.27035681 231.17032 0.684 "(4E)-1-(3,4-Dimethoxyphenyl)-4-dodecen-3-one" C20 H30 O3 Pos 20.90432369 319.22497 0.423 (4E)-2-Amino-3-oxo-4-decenoic acid C10 H17 N O3 Pos 3.113794277 200.12812 0.496 "(4E)-2-Amino-4-octadecene-1,3-diol" C18 H37 N O2 Pos 2.476693058 300.28968 0.493 "(4S)-6-Methyl-2-oxa-6-azatricyclo[3.3.1.0~3,7~]nonan-4-ol" C8 H13 N O2 Pos 1.574325958 156.1019 0.5 "(4S)-N-(2,3-dihydroxytetracosanoyl)-4-hydroxysphinganine" C42 H85 N O6 Neg 3.669383585 698.62904 1.773 "(4Z,7Z,10Z,13Z,16Z)-4,7,10,13,16-Nonadecapentaenoic acid" C19 H28 O2 Pos 11.57323353 289.21613 0.445 "(5E,7E,9E,11E)-5,7,9,11,13-Tetradecapentaenoic acid" C14 H18 O2 Pos 11.06471007 219.13799 0.446 "(5E,7E)-8-Nitro-5,7-tetradecadienoic acid" C14 H23 N O4 Neg 6.920599055 268.15544 0.529 "(5R)-5-[(1R)-1,2-Dihydroxyethyl]-4-hydroxy-2-oxo-2,5-dihydro-3-furanyl hydrogen sulfate" C6 H8 O9 S Neg 4.618941992 254.98152 0.791 "(5Z,17R)-23-Amino-20-hydroxy-20-oxido-14-oxo-15,19,21-trioxa-20lambda~5~-phosphatricos-5-en-17-yl (6Z,9Z,12Z)-6,9,12-octadecatrienoate" C37 H66 N O8 P Pos 3.770783823 684.46419 0.876 "(5Z,7E)-9,10-Secocholesta-5,7,10-triene" C27 H44 Pos 5.200872979 369.35154 0.399 "(5Z,7E)-9,10-Secocholesta-5,7,10-triene 2" C27 H44 Pos 21.42850086 369.35147 0.534 "(5Z,8Z,10E)-12-Oxo-5,8,10-dodecatrienoic acid" C12 H16 O3 Pos 2.482380559 226.14378 0.455 "(5Z,8Z,11E,14Z,17Z)-5,8,11,14,17-Icosapentaenoic acid" C20 H30 O2 Neg 13.6638843 301.21729 0.404 "(5Z,8Z,11Z,14Z)-N-(2-Hydroxyethyl)-N-propyl-5,8,11,14-icosatetraenamide" C25 H43 N O2 Pos 11.57978182 390.33664 0.389 "(5Z)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-Hydroxy-1-octen-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}-N-propyl-5-heptenamide" C23 H39 N O4 Pos 11.56066133 394.29509 0.413 (5Z)-N-[(2R)-5-Oxotetrahydro-2-furanyl]-5-dodecenamide C16 H27 N O3 Pos 25.1693709 282.20708 0.434 "(6aR,10aR)-6,6,9-Trimethyl-3-octyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol" C24 H36 O2 Pos 2.054081472 357.27872 0.48 "(6E,8R,10Z)-8-Hydroxy-3-oxo-6,10-hexadecadienoic acid" C16 H26 O4 Neg 2.697737617 281.17582 0.438 "(6E)-3,7-Dimethyl-8-oxo-6-octen-1-yl acetate" C12 H20 O3 Neg 4.908411102 211.134 0.445 "(6R,7S)-6,7-Dihydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2E)-2-methyl-2-butenoate" C13 H21 N O4 Neg 19.47631289 254.1398 0.521 "(6R)-6-[(3,6-Dideoxy-4-O-{(6R)-6-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]heptanoyl}-alpha-L-arabino-hexopyranosyl)oxy]heptanoic acid" C26 H46 O11 Neg 22.55894478 533.29742 0.497 "(6S)-9-[(2S)-6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-2-yl]-2,6-dimethylnonanoic acid" C24 H38 O4 Pos 8.245790694 391.28417 0.408 "(7E,10E,13E,16E)-7,10,13,16-Docosatetraenoic acid" C22 H36 O2 Neg 5.14426202 391.28534 0.414 "(7R,18E)-1-Amino-4-hydroxy-7-{[(9Z)-9-octadecenoyloxy]methyl}-9,17-dioxo-3,5,8-trioxa-4-phosphaicos-18-en-20-oic acid 4-oxide" C35 H62 N O11 P Pos 3.240205405 704.40649 2.986 "(7R,18Z)-4-Hydroxy-N,N,N-trimethyl-7-[(9Z)-9-octadecenoyloxy]-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide" C44 H85 N O8 P Pos 17.03776348 787.60378 0.643 "(7S)-6-[(1R)-1-Hydroxyethyl]-2-imino-7-methyl-1,2,7,8-tetrahydro-4-pteridinol" C9 H13 N5 O2 Pos 16.65490138 224.11285 3.291 "(8E,10Z)-8,10-Tetradecadienal" C14 H24 O Pos 17.00143228 226.21664 0.42 "(8S,13R)-8-Amino-1,1,4-trihydroxy-7,11,14-trioxo-13-(sulfanylmethyl)-2,6-dioxa-12,15-diaza-1-phosphaheptadecan-17-oic acid 1-oxide" C13 H24 N3 O11 P S Neg 6.115444985 460.07687 5.286 "(9alpha,11alpha,13E,15S)-9,15-Dihydroxy-1,11-epoxyprosta-5,13-dien-1-one" C20 H32 O4 Pos 8.784168696 337.23489 0.426 "(9alpha)-9,10-Secostigmasta-1,3,5(10)-triene-3,8,9-triol" C29 H48 O3 Pos 3.564527316 445.36763 0.396 "(9E,12Z)-linoleic acid" C18 H32 O2 Neg 11.76633677 279.23287 0.405 (9E)-N-(2-Hydroxyethyl)-9-octadecenamide C20 H39 N O2 Pos 7.454771405 308.29484 0.399 (9Z)-9-Hexadecenamide C16 H31 N O Pos 3.6901559 254.24785 0.416 (9Z)-N-[(3S)-2-Oxotetrahydro-3-furanyl]-9-tetradecenamide C18 H31 N O3 Pos 1.930903068 342.26385 0.423 (±)5(6)-DiHET lactone C20 H32 O3 Pos 8.139795456 343.22427 0.411 "(E,E)-2,4-Dodecadienal" C12 H20 O Pos 2.744259699 198.18535 0.411 (E)-5-(methylsulfanyl)pentanal oxime C6 H13 N O S Pos 15.76138645 295.14995 5.133 (E)-Aconitic Acid C6 H6 O6 Neg 4.312765973 173.00915 0.701 (E)-Aconitic Acid 2 C6 H6 O6 Neg 5.238245024 173.0091 1.002 (E)-Furazolidone C8 H7 N3 O5 Pos 4.85276059 226.04505 2.683 "(R)-Tetrahydrofuran-3-yl4-(6-(5-(4-ethoxy-1-isopropylpiperidin-4-yl)pyridin-2-yl)pyrrolo[1,2-b]pyridazin-4-yl)piperazine-1-carboxylate" C31 H42 N6 O4 Pos 3.020153232 563.33026 1.121 (S)-(+)-2-Amino-1-propanol C3 H9 N O Pos 23.23856947 76.07571 0.572 (S)-(+)-allantoin C4 H6 N4 O3 Neg 5.738879941 157.0366 1.412 (S)-2-amino-6-oxopimelic acid C7 H11 N O5 Neg 2.213042532 188.05641 3.707 (S)-2-methylbutanal C5 H10 O Neg 7.817150811 231.16017 0.475 (Z)-dehydrobutyrine C4 H7 N O2 Pos 8.585792264 102.05498 0.726 (Z)-N-[(2R)-2-Amino-1-hydroxy-3-{[(1E)-N-hydroxy-5-(methylsulfanyl)pentanimidoyl]sulfanyl}propylidene]glycine C11 H21 N3 O4 S2 Pos 8.167539598 324.10294 2.076 [3-(Sulfooxy)phenyl]acetic acid C8 H8 O6 S Neg 6.325222124 230.99674 0.794 "{4-[(2S)-5-(carbamoylamino)-2-[(2S)-2-[6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido]-3-methylbutanamido]pentanamido]phenyl}methyl N-[(1S)-1-{[(1S)-1-{[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-2-{[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]carbamoyl}-1-methoxy-2-met" C68 H105 N11 O15 Neg 4.361595042 656.88462 2.993 1-(1-Acetoxyethyl)-7-isopropyl-4-methylene-2-oxooctahydro-1H-inden-5-yl (2Z)-2-methyl-2-butenoate C22 H32 O5 Pos 10.984778 359.2193 0.423 1-(1Z-hexadecenyl)-sn-glycero-3-phosphocholine C24 H50 N O6 P Pos 4.838776171 480.34482 0.778 "1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine" C45 H78 N O7 P Pos 5.926992161 776.5554 1.773 "1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine 2" C45 H78 N O7 P Pos 26.74708199 776.55774 0.554 1-(1Z-octadecenyl)-2-oleoyl-sn-glycero-3-phosphoserine C42 H80 N O9 P Pos 20.44882421 774.56345 0.551 "1-(3,4-Dihydroxyphenyl)-5-hydroxy-3-decanone" C16 H24 O4 Pos 7.395472126 281.17225 0.474 1-(4-Amino-4-carboxybutanoyl)-2-piperidinecarboxylic acid C11 H18 N2 O5 Pos 3.579144371 276.15544 4.913 1-(4-Hydroxy-3-methoxyphenyl)-3-undecanone C18 H28 O3 Pos 24.88084606 293.21126 0.434 "1-(5-{5-[(2S)-1-(1-Acetyl-4-piperidinyl)-2-pyrrolidinyl]-1,2,4-oxadiazol-3-yl}-2-pyridinyl)-4-piperidinecarboxamide" C24 H33 N7 O3 Neg 6.38930507 512.26876 1.447 1-(Aminomethyl)urea C2 H7 N3 O Pos 50.01102209 90.06537 3.021 "1-(Methylnitrosoamino)-4-(3-pyridinyl)-1,4-butanediol" C10 H15 N3 O3 Pos 6.935481476 226.11869 4.296 "1-{[(3R,6R)-6-{[4-(4-Biphenylyl)-1H-1,2,3-triazol-1-yl]methyl}-1-azabicyclo[2.2.2]oct-3-yl]carbonyl}-4-piperidinecarboxamide" C29 H34 N6 O2 Pos 12.6780238 521.2566 0.589 "1-{[(3S,4S,5R)-2,3,4-Trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}-2-pyrrolidinecarboxylic acid (non-preferred name)" C11 H19 N O7 Pos 12.08026872 278.12341 3.686 1-arachidonoyl-sn-glycero-3-phosphocholine C28 H50 N O7 P Pos 4.969396139 544.33943 0.835 "1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate" C6 H11 O8 P Pos 1.108059031 225.01585 3.273 1-heptadecanoyl-sn-glycero-3-phosphocholine C25 H52 N O7 P Pos 19.44303586 510.35538 0.905 1-Heptanethiol C7 H16 S Neg 13.14338625 131.09065 1.753 1-Hexadecanoylpyrrolidine C20 H39 N O Pos 2.803941982 310.31043 0.404 1-Methylhistidine C7 H11 N3 O2 Pos 5.611917099 170.0924 4.157 1-Methylpseudouridine C10 H14 N2 O6 Pos 17.04527622 259.09247 4.258 1-Myristoyl-2-arachidonoyl-sn-glycero-3-phosphocholine C42 H77 N O8 P Neg 5.683282926 753.52615 2.592 1-Myristoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine C44 H77 N O8 P Pos 32.06876813 779.5405 0.549 1-Myristoyl-2-linoleoyl-sn-glycero-3-phosphocholine C40 H77 N O8 P Pos 3.140417549 731.54135 0.552 "1-O-(9,16,17-Trihydroxy-18-oxokauran-18-yl)hexopyranose" C26 H42 O10 Pos 7.942104585 553.24255 1.76 1-O-[Hydroxy({3-hydroxy-15-methyl-2-[(13-methyltetradecanoyl)amino]hexadecyl}oxy)phosphoryl]-beta-D-mannopyranose C38 H76 N O11 P Neg 7.555841359 752.50386 1.782 1-O-palmitoyl-2-O-(9-oxononanoyl)-sn-glycero-3-phosphocholine C33 H64 N O9 P Pos 10.05586681 650.43909 1.784 "1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine" C45 H78 N O8 P Pos 9.202259082 792.55414 0.51 1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) C42 H81 O10 P Pos 12.42073341 777.56033 0.549 1-Palmitoyl-2-hydroxy-sn-glycero-3-PE C21 H44 N O7 P Pos 2.063537742 454.29276 1.315 1-Palmitoyl-2-linoleoyl-sn-glycero-phosphatidylcholine C42 H81 N O8 P Pos 49.19277953 759.57254 0.919 "1-Pentofuranosyl-2,4(1H,3H)-pyrimidinedione" C9 H12 N2 O6 Neg 5.170757876 243.06218 1.187 1-Stearoyl-2-hydroxy-sn-glycero-3-PE C23 H48 N O7 P Neg 8.30894821 480.30964 1.211 1-Vinyl-2-pyrrolidone C6 H9 N O Pos 7.371966174 112.07567 0.458 "1,1'-[1,12-Dodecanediylbis(oxy)]dibenzene" C24 H34 O2 Pos 4.535570764 355.26313 0.557 "1,11,21-Trihydroxy-1,6,11,16,21,26-hexaazacyclohentriacontane-2,5,12,15,22,25-hexone" C25 H44 N6 O9 Pos 4.940530028 287.16077 3.537 "1,2-Benzoquinone" C6 H4 O2 Pos 3.913831266 109.02841 3.27 "1,2-Benzoquinone 2" C6 H4 O2 Pos 11.33836942 109.02841 5.15 "1,2-dioleoyl-sn-glycero-3-phospho-N,N-dimethylethanolamine" C43 H82 N O8 P Pos 8.029057541 772.58479 0.553 "1,2-Dipalmitoyl-d6-rac-glycero-3-PC" C40 H74 D6 N O8 P Neg 18.70975796 738.59144 2.599 "1,2,7,7',8,8',11,12-Octahydro-psi,psi-carotene-1,2-diol" C40 H64 O2 Pos 19.32417292 577.50214 0.407 "1,3,4-Trihydroxy-5-oxocyclohexanecarboxylic acid" C7 H10 O6 Neg 4.901351086 189.04047 0.678 "1,3,7-Octanetriol" C8 H18 O3 Pos 6.822486648 163.13288 0.449 "1,3,7-Trimethyluric acid" C8 H10 N4 O3 Pos 5.36824984 211.08258 4.706 "1,4-Dimethylpiperazine" C6 H14 N2 Pos 7.928261873 115.12294 4.196 "1,5-Anhydro-D-erythro-hexo-2,3-diulose" C6 H8 O5 Neg 5.57030724 159.02987 0.643 10-Undecenoic acid C11 H20 O2 Neg 6.154403277 183.13903 0.448 "10,16-Dihydroxyhexadecanoic acid" C16 H32 O4 Neg 8.611701628 287.22281 0.428 11-dehydro Thromboxane B2-d4 C20 H28 D4 O6 Pos 6.002014962 373.2521 0.492 11-Nitro-1-undecene C11 H21 N O2 Pos 13.29161172 200.16449 0.451 11Z-Octadecenylcarnitine C25 H47 N O4 Pos 4.022072992 426.35782 0.406 13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid C19 H34 O5 Neg 9.026481914 341.2332 0.443 13C3-Lactate [13]C3H6O3 Neg 4.25021808 92.03438 0.553 13C5-15N-Glutamic acid [13]C5H9[15]NO4 Pos 2.518136329 154.07417 3.393 13C5-15N-Glutamic acid 2 [13]C5H9[15]NO4 Neg 5.006135465 152.05962 3.403 13S-hydroxyoctadecadienoic acid C18 H32 O3 Neg 6.148917423 295.22784 0.417 13S-hydroxyoctadecadienoic acid 2 C18 H32 O3 Pos 15.85580506 297.24239 0.423 "16,16-Dimethyl prostaglandin A1" C22 H36 O4 Pos 22.56303042 365.26734 0.42 "1a-[(2E,14E,18E,22E)-3,7,11,15,19,23-Hexamethyl-25-(2,6,6-trimethyl-2-cyclohexen-1-yl)-2,14,18,22-pentacosatetraen-1-yl]-7a-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione" C51 H76 O3 Neg 9.410223353 735.57115 1.797 1D-1-guanidino-1-deoxy-3-dehydro-scyllo-inositol C7 H13 N3 O5 Pos 4.317506801 220.0928 3.995 1D-1-guanidino-1-deoxy-3-dehydro-scyllo-inositol 2 C7 H13 N3 O5 Pos 8.210155402 220.0928 3.812 "1D-myo-Inositol 1,2-cyclic phosphate" C6 H11 O8 P Neg 9.188450835 241.01188 5.385 "2-({[(2S,3R)-2-Methyl-3-pentadecyl-2-oxiranyl]carbonyl}amino)propyl acetate" C24 H45 N O4 Pos 27.71091516 412.3421 0.432 2-(3-phenylpropyl)oxolane C13 H18 O Pos 14.00347537 191.14302 0.443 2-(3-Phenylpropyl)pyridine C14 H15 N Pos 4.902194704 198.12771 0.444 "2-(3,4-Dihydroxyphenyl)-3-(beta-D-erythro-hexopyranosyloxy)-5-hydroxy-6-methoxy-4-oxo-4H-chromen-7-yl hydrogen sulfate" C22 H22 O16 S Pos 7.970126687 575.06837 1.807 2-(4-Nonylphenoxy)ethanol C17 H28 O2 Neg 11.06800214 263.20165 0.428 2-(acetamidomethylidene)succinic acid C7 H9 N O5 Pos 0.915122051 205.08189 3.768 2-(Acetylamino)hexanoic acid C8 H15 N O3 Neg 3.38051632 172.09786 0.497 2-(Acetylsulfamoyl)benzoic acid C9 H9 N O5 S Neg 2.891093465 242.0129 0.939 2-(Acetylsulfamoyl)benzoic acid 2 C9 H9 N O5 S Neg 4.122151341 242.01286 0.688 2-(Diethoxymethyl)furan C9 H14 O3 Pos 4.801888247 171.10159 0.477 "2-(Hydroxy{2-[(9Z)-9-octadecenoyloxy]-3-(palmitoyloxy)propoxy}phosphoryl)-N,N,N-trimethylethanaminium" C42 H83 N O7 P Pos 25.66395636 745.5934 0.55 "2-[(2-Acetamido-2-deoxyhexopyranosyl)oxy]-3,4,5-trihydroxycyclohexyl 3,3a,4-trihydroxy-4'-[(4-hydroxybenzoyl)oxy]-5'-methyldecahydro-3H-spiro[1-benzofuran-2,2'-pyran]-6-carboxylate" C35 H49 N O19 Neg 9.000764551 786.279 1.794 2-{[(3R)-3-(Decanoyloxy)dodecanoyl]amino}-2-deoxy-6-O-(2-deoxy-2-{[(3R)-3-(dodecanoyloxy)dodecanoyl]amino}-3-O-[(3R)-3-hydroxydodecanoyl]-4-O-phosphono-beta-D-glucopyranosyl)-1-O-phosphono-alpha-D-glucopyranose C70 H132 N2 O23 P2 Neg 8.462727965 714.42787 3.211 2-Acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl)-6-O-sulfo-D-galactopyranose C14 H21 N O14 S Pos 64.61066667 230.54147 3.064 2-Acetylthiazole C5 H5 N O S Neg 7.883203202 126.00188 0.48 "2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid" C7 H13 N O5 Pos 14.29407764 192.08666 3.493 2-Amino-4-{6-[(3-methyl-2-buten-1-yl)amino]-3H-purin-3-yl}butanoic acid C14 H20 N6 O2 Pos 10.45391646 153.08903 4.761 "2-Aminoethyl (2R)-2-hydroxy-3-[(1Z,12Z)-1,12-nonadecadien-1-yloxy]propyl hydrogen phosphate" C24 H48 N O6 P Pos 37.41610551 478.32968 1.12 2-Aminoheptanoic acid C7 H15 N O2 Pos 2.657777974 146.11752 1.8 2-Aminophenyl hydrogen sulfate C6 H7 N O4 S Pos 5.626727397 190.01683 0.732 2-arachidonoylglycerol C23 H38 O4 Neg 8.479452504 377.26965 0.485 2-Butoxyacetic acid C6 H12 O3 Neg 4.739585049 131.07131 0.482 2-Chloro-5-methyl-cis-dienelactone C7 H5 Cl O4 Neg 6.733770712 186.98033 0.535 "2-decene-4,6,8-triyn-1-al" C10 H6 O Pos 21.50779407 143.05023 4.921 2-Deoxy-4-S-{2-deoxy-2-[(E)-(1-hydroxyethylidene)amino]-beta-D-glucopyranosyl}-2-[(Z)-(1-hydroxyethylidene)amino]-4-thio-D-glucopyranose C16 H28 N2 O10 S Pos 10.24871133 441.15367 3.475 "2-Dimethylamino-5,6-dimethyl-4-hydroxypyrimidine" C8 H13 N3 O Pos 6.757363771 168.11315 4.191 2-Formyloxymethylclavam C7 H9 N O4 Pos 7.9304423 172.06047 4.251 2-Furoic acid C5 H4 O3 Neg 8.027324442 111.0087 1.81 "2-Heptyl-4,5-dimethyl-1,3-oxazole" C12 H21 N O Pos 3.74174183 228.1958 0.436 2-Hexenoylcarnitine C13 H23 N O4 Pos 4.269220129 258.16998 0.473 2-Hexenoylcarnitine 2 C13 H23 N O4 Pos 18.58252303 258.17004 0.511 2-Hydroxy-2-methylbutyric acid C5 H10 O3 Neg 4.34011051 117.05564 0.494 2-Hydroxy-3-(4-methoxyphenyl)propanal C10 H12 O3 Neg 5.019899925 179.07136 0.472 2-Hydroxy-4-(methylthio)butanoic acid C5 H10 O3 S Neg 5.820314162 149.02773 0.51 2-Hydroxy-5-vinylphenyl hydrogen sulfate C8 H8 O5 S Neg 2.495050483 215.00199 0.532 2-Hydroxy-6-methoxy-4-vinylphenyl hydrogen sulfate C9 H10 O6 S Neg 5.979603396 245.01244 0.733 "2-Hydroxy(~2~H_5_)-1,3-propanediyl (5Z,8Z,11Z,14Z,17Z,5'Z,8'Z,11'Z,14'Z,17'Z)bis(-5,8,11,14,17-icosapentaenoate)" C43 H59 D5 O5 Neg 5.050986719 664.50572 1.788 "2-Hydroxy(~2~H_5_)-1,3-propanediyl (9Z,9'Z)bis(-9-hexadecenoate)" C35 H59 D5 O5 Pos 10.09392401 570.51433 1.784 2-Isocapryloyl-3R-hydroxymethyl-gamma-butyrolactone C13 H22 O4 Neg 4.799798534 241.14453 0.45 2-Isocapryloyl-3R-hydroxymethyl-gamma-butyrolactone 2 C13 H22 O4 Neg 8.642472436 241.1445 0.507 2-isopropylmaleic acid C7 H10 O4 Neg 11.08518931 157.05063 0.535 "2-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-4-one" C10 H11 N O2 Pos 4.074347101 160.07574 0.78 "2-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-4-one 2" C10 H11 N O2 Pos 5.208651181 160.0757 0.652 "2-Methyl-3-undecyl-1,4-naphthoquinone" C22 H30 O2 Pos 7.684164107 327.232 0.403 2-methylbutyrylcarnitine C12 H23 N O4 Pos 3.401164141 246.16992 0.478 2-morpholinoacetic acid C6 H11 N O3 Pos 2.975728527 146.08116 0.534 2-Nitrobenzoic acid C7 H5 N O4 Pos 20.40719439 168.02808 4.913 2-O-glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine C29 H56 N O10 P Neg 6.510147413 608.35705 1.17 2-Oxo-4-pentenoic acid C5 H6 O3 Neg 4.921067044 113.02438 3.104 2-Oxo-4-pentenoic acid 2 C5 H6 O3 Neg 6.204823604 113.02437 3.276 2-Oxoglutaric acid C5 H6 O5 Neg 5.63339978 145.0142 0.776 2-palmitoyl-sn-glycero-3-phosphocholine C24 H50 N O7 P Pos 2.514540171 496.33946 0.945 2-Pyrrolidone C4 H7 N O Neg 5.022768926 130.05093 0.536 "2,2-Bis(hydroxymethyl)propionic acid" C5 H10 O4 Neg 2.95477555 133.05061 0.621 "2,3-Dihydro-1-benzofuran-2-carboxylic acid" C9 H8 O3 Neg 4.317495839 163.04007 0.48 "2,3-Dimethoxy-5-methyl-6-(3-methyl-2-buten-1-yl)-1,4-benzenediol" C14 H20 O4 Neg 12.75878735 251.12888 0.421 "2,3-Dinor-6-keto-PGF1?" C18 H30 O6 Neg 3.929819991 341.1968 0.492 "2,3,4,5-Tetrahydroxypentanal" C5 H10 O5 Neg 106.8810563 149.04552 3.232 "2,4,5-trimethoxyamphetamine" C12 H19 N O3 Pos 2.482380559 226.14377 0.466 "2,4,5-trimethoxyamphetamine 2" C12 H19 N O3 Neg 3.314278629 224.12922 0.457 "2,4,5-trimethoxyamphetamine 3" C12 H19 N O3 Pos 6.797349587 226.14374 0.532 "2,4,6-triaminotoluene" C7 H11 N3 Neg 14.6616225 136.08798 4.311 "2,5-Dihydroxycinnamic acid" C9 H8 O4 Pos 5.605059722 181.04953 0.465 "2,6-di-tert-butylhydroquinone" C14 H22 O2 Neg 3.248079439 267.16016 0.439 "2,6-Diamino-4-methyleneheptanedioic acid" C8 H14 N2 O4 Pos 7.248910719 203.10262 3.098 "2,6-Diamino-7-hydroxynonanedioic acid" C9 H18 N2 O5 Pos 19.68857908 235.1288 4.702 "2,6-Dimethyl-7-octene-2,3,6-triol" C10 H20 O3 Neg 5.459568953 187.13393 0.443 "2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one" C8 H7 N O4 Pos 3.843965376 182.04474 3.072 2'-Deoxyguanosine 5'-monophosphate (dGMP) C10 H14 N5 O7 P Neg 4.699665356 346.05549 4.893 20-Hydroxyeicosatetraenoic acid C20 H32 O3 Neg 5.675504345 319.22779 0.414 235BBF3K97 C20 H28 Pos 3.341926216 269.22639 0.401 "24,24-Difluoro-25-hydroxycholecalciferol" C27 H42 F2 O2 Pos 9.87009423 437.32587 0.407 240I539PWQ C5 H14 N O6 P Pos 2.517873326 216.06317 4.447 240I539PWQ 2 C5 H14 N O6 P Neg 6.118990144 214.04855 4.446 240I539PWQ 3 C5 H14 N O6 P Neg 10.95472348 214.04869 1.779 "2a,4a,7-Trihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate" C24 H31 Cl O8 Neg 3.589266558 481.16418 3.731 2H-Pyran C5 H6 O Pos 5.812243476 83.04915 0.519 2IAP3WIO1P C20 H23 N O5 Neg 4.925650129 356.15363 0.494 3-(1-Methyl-1H-pyrrol-2-yl)pyridine C10 H10 N2 Pos 9.329626438 159.0917 1.807 3-(2-Furylmethyl)-1H-pyrrole C9 H9 N O Pos 6.971846357 148.07569 0.471 3-(2-Hydroxyphenyl)-2-oxiranecarboxylic acid C9 H8 O4 Neg 13.11083211 179.03498 0.532 "3-(2,4-Dihydroxyphenyl)-7-(6-hydroxy-1-benzofuran-2-yl)-13-methyl-4,14-dioxapentacyclo[11.7.1.0~2,11~.0~5,10~.0~15,20~]henicosa-2,5,7,9,11,15,17,19-octaene-9,17,21-triol" C34 H24 O9 Neg 12.16800354 575.13463 4.403 "3-(3,4-dihydroxyphenyl)propanoic acid" C9 H10 O4 Pos 3.685695828 182.08113 2.684 3-(4-Hydroxy-3-methoxyphenyl)-1-(3-pentyl-2-oxiranyl)-1-propanone C17 H24 O4 Pos 11.25526708 293.17223 0.476 "3-(5-tert-Butyl-3-hydroxy-1,2-oxazol-4-yl)-L-alanine" C10 H16 N2 O4 Pos 2.390946827 261.14449 3.008 3-[(14Z)-14-Henicosen-1-yl]phenol C27 H46 O Pos 5.200872979 369.35149 0.399 3-[(2E)-2-Hepten-1-yloxy]-2-hydroxypropyl undecanoate C21 H40 O4 Pos 1.629808359 398.32645 0.411 "3-[(2S)-6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-2-yl]propanoyl hydrogen sulfate" C16 H22 O7 S Neg 8.718439851 357.1038 3.969 3-[3-Methoxy-4-(sulfooxy)phenyl]propanoic acid C10 H12 O7 S Neg 5.74091522 275.02308 0.783 3-[3-Methoxy-4-(sulfooxy)phenyl]propanoic acid 2 C10 H12 O7 S Neg 13.36333413 275.02166 0.842 3-[3-Methoxy-4-(sulfooxy)phenyl]propanoic acid 3 C10 H12 O7 S Neg 21.00230042 275.02281 0.867 3-[4-(Sulfooxy)phenyl]-2-oxiranecarboxylic acid C9 H8 O7 S Neg 6.22425945 258.99178 0.685 3-[4-Hydroxy-3-(sulfooxy)phenyl]propanoic acid C9 H10 O7 S Neg 4.332233273 261.00737 0.916 3-Amino-2-naphthoic acid C11 H9 N O2 Pos 3.485105113 188.07059 0.467 3-Amino-2-naphthoic acid 2 C11 H9 N O2 Pos 8.82392546 188.0706 0.429 3-Amino-3-(4-hydroxyphenyl)propanoic acid C9 H11 N O3 Neg 3.793176649 180.0666 2.69 3-Amino-3-(4-hydroxyphenyl)propanoic acid 2 C9 H11 N O3 Neg 20.00662691 180.06659 3.954 3-Aminopyridine-2-carboxaldehyde thiosemicarbazone C7 H9 N5 S Neg 6.780136083 194.04922 1.472 3-Buten-1-amine C4 H9 N Pos 1.559948004 104.10693 0.656 3-Buten-1-amine 2 C4 H9 N Pos 1.943046252 72.08079 3 3-Buten-1-amine 3 C4 H9 N Pos 4.480350135 72.0808 2.237 3-Buten-1-amine 4 C4 H9 N Pos 6.214259642 72.08079 2.021 3-Butynoic acid 2 C4 H4 O2 Pos 2.003377503 85.02842 3.267 3-Butynoic acid 3 C4 H4 O2 Pos 7.48467796 85.02842 5.504 3-Butynoic acid 4 C4 H4 O2 Pos 11.56508257 85.02842 5.142 3-Butynoic acid 5 C4 H4 O2 Pos 16.65732151 85.02842 3.107 3-Butynoic acid 6 C4 H4 O2 Pos 18.59295939 85.0284 4.052 3-Carboxyindole C9 H7 N O2 Neg 2.457499786 160.04024 0.767 3-Hydroxy-2-(3-methyl-2-buten-1-yl)phenyl hexopyranosiduronic acid C17 H22 O8 Pos 6.874702047 355.13628 0.528 "3-Hydroxy-3-methyl-5-oxo-5-[(3,12,24,25-tetrahydroxylanost-8-en-2-yl)oxy]pentanoic acid" C36 H60 O9 Pos 7.530854881 637.42991 0.844 3-Hydroxy-3-methylglutaric acid C6 H10 O5 Neg 6.106896364 161.04553 0.571 3-Hydroxybutyric acid C4 H8 O3 Neg 4.766672754 103.04 0.528 3-hydroxybutyrylcarnitine C11 H21 N O5 Pos 1.743055835 248.14924 0.689 3-hydroxybutyrylcarnitine 2 C11 H21 N O5 Pos 3.661944245 248.1492 0.592 3-hydroxyisovalerylcarnitine C12 H23 N O5 Pos 6.613119534 262.16485 0.569 "3-Hydroxyoxacyclononacosane-2,25-dione" C28 H52 O4 Neg 14.64692783 451.37937 0.404 3-Hydroxysebacic acid C10 H18 O5 Neg 5.34478227 217.10812 0.528 3-Hydroxytetradecanedioic acid C14 H26 O5 Pos 3.247560702 275.18689 0.505 3-Indoxyl sulphate C8 H7 N O4 S Neg 5.592806095 212.0021 0.703 3-Keto-scyllo-inosamine C6 H11 N O5 Pos 12.93053945 178.07098 4.126 3-Methyl-2-buten-1-yl hydrogen sulfate C5 H10 O4 S Neg 6.761240422 165.02266 1.28 3-Methyl-2-butenyl caffeate C14 H16 O4 Neg 4.737944901 247.09761 0.468 3-Methylhistidine C7 H11 N3 O2 Pos 5.907677601 170.09244 4.377 3-Methylsuberic acid C9 H16 O4 Neg 4.970236169 187.09755 0.478 3-Methylsulfolene C5 H8 O2 S Pos 0.797076716 150.05837 2.365 3-Methylsulfolene 2 C5 H8 O2 S Pos 1.942789258 150.05835 2.975 3-O-Ethylascorbic acid C8 H12 O6 Neg 12.49477494 203.05613 0.565 3-O-Methyl-N-acetyl-D-glucosamine C9 H17 N O6 Pos 9.364221077 236.11286 5.291 3-O-Methyl-N-acetyl-D-glucosamine 2 C9 H17 N O6 Pos 36.58572949 236.11287 5.552 3-oxo-C12-HSL C16 H27 N O4 Neg 18.74640504 296.18671 0.468 3-Oxochol-4-en-24-oic acid C24 H36 O3 Pos 2.78297315 373.27363 0.556 3-oxolauric acid C12 H22 O3 Neg 4.098289396 213.14962 0.437 3-oxopalmitic acid C16 H30 O3 Neg 7.115560093 269.21223 0.422 3-Oxotetradecanoic acid C14 H26 O3 Neg 4.366848257 241.18089 0.429 3-Thiomorpholinecarboxylic acid C5 H9 N O2 S Pos 7.694591911 148.0427 1.245 3-Ureidopropionic acid C4 H8 N2 O3 Pos 4.343888583 133.0608 0.827 "3,10-Dihydroxydecanoic acid" C10 H20 O4 Neg 4.357982818 203.12889 0.512 "3,4-Bis(3,4,5-trimethoxybenzyl)dihydro-2(3H)-furanone" C24 H30 O8 Pos 9.812102592 447.19817 4.339 "3,4-Diaminopyridine" C5 H7 N3 Pos 3.297000372 110.07128 4.416 "3,4-Diaminopyridine 2" C5 H7 N3 Pos 4.369426761 219.13393 4.798 "3,4-dihydroxybutyric acid" C4 H8 O4 Neg 19.93513202 119.03494 2.821 "3,4-Dihydroxyphenylglycol O-sulfate" C8 H10 O7 S Neg 3.199315605 249.00746 0.762 "3,4-Dihydroxyphenylpropionic acid" C9 H10 O4 Pos 2.510227308 182.08115 3.011 "3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid" C7 H10 O5 Neg 22.50996936 173.04551 0.529 "3,5-Dioxooctanedioic acid" C8 H10 O6 Neg 11.27834951 201.04047 0.509 "3,6-Anhydro-1-O-[2-(dodecanoyloxy)ethyl]-2,4,5-tris-O-(2-hydroxyethyl)hexitol" C26 H50 O10 Neg 8.495303057 521.33333 0.528 "3,6-epoxyhexacosa-hexaenoic acid" C20 H26 O3 Pos 3.736498117 347.22171 0.47 "3,7-Dihydroxy-2-[3-methoxy-4-(sulfooxy)phenyl]-5-chromanesulfinic acid" C16 H16 O10 S2 Neg 2.495050483 215.00197 0.531 "3,8-Dimethyl-7-decen-1-yl dihydrogen phosphate" C12 H25 O4 P Pos 4.980385278 265.15461 0.567 "4-(2-Aminophenyl)-2,4-dioxobutanoic acid" C10 H9 N O4 Pos 20.1881866 208.06037 0.557 4-(6-Hydroxy-3-pyridinyl)-4-oxobutanal C9 H9 N O3 Pos 1.813391881 180.06551 0.509 4-(Dimethoxymethyl)pyrimidine C7 H10 N2 O2 Pos 21.12815354 155.08152 0.49 4-(Methylthio)-2-oxobutyric acid C5 H8 O3 S Pos 5.242776057 166.05327 3.908 4-[(2-Isopropyl-5-methylcyclohexyl)oxy]-4-oxobutanoic acid C14 H24 O4 Neg 3.566377775 255.16017 0.444 "4-[(4-phenethyl-1,4-diazepan-1-yl)sulfonyl]-2,1,3-benzoxadiazole" C19 H22 N4 O3 S Pos 22.05402347 387.14227 0.381 "4-[(Dimethylamino)methyl]tetrahydrofuran-2,3-dione" C7 H11 N O3 Pos 2.422311183 158.08118 0.516 "4-{(1R,2R)-3-Oxo-2-[(2Z)-2-penten-1-yl]cyclopentyl}butanoic acid" C14 H22 O3 Neg 3.869900535 237.14963 0.442 4-ACETAMIDOBUTYRIC ACID C6 H11 N O3 Neg 2.067356647 144.06658 0.531 4-amino-2-hydroxyamino-6-nitrotoluene C7 H9 N3 O3 Pos 66.37820279 184.07165 3.073 4-amino-2-methyl-5-phosphooxymethylpyrimidine C6 H10 N3 O4 P Neg 32.18088383 218.03317 3.272 4-Ethyl-2-hydroxy-6-methoxyphenyl hydrogen sulfate C9 H12 O6 S Neg 16.56779876 247.02819 0.691 "4-Ethyl-2,6-dihydroxyphenyl hydrogen sulfate" C8 H10 O6 S Neg 2.702088847 233.01253 0.72 4-fluoro ABUTINACA C22 H28 F N3 O Pos 8.563548515 370.22824 0.497 4-Fluorophenylacetone C9 H9 F O Pos 2.855202763 153.07095 3.394 4-Hydroxy-2-butynal C4 H4 O2 Neg 6.707735142 143.03493 3.276 4-Hydroxy-3-(sulfooxy)benzoic acid C7 H6 O7 S Neg 10.77830455 232.97614 0.93 4-Hydroxy-5-methylfuran-3(2H)-one C5 H6 O3 Neg 7.815703961 113.02439 0.638 4-Hydroxy-5-methylfuran-3(2H)-one 2 C5 H6 O3 Pos 13.68616001 97.02841 4.879 4-Hydroxy-but-2-enoic acid C4 H6 O3 Neg 4.993785533 101.02436 3.107 4-Hydroxybenzaldehyde C7 H6 O2 Neg 11.18357091 121.02945 0.446 4-Hydroxynonenal C9 H16 O2 Pos 3.170922663 157.12227 0.467 4-Hydroxynonenal 2 C9 H16 O2 Neg 5.389835635 201.11318 0.467 4-Hydroxyprolylisoleucine C11 H20 N2 O4 Pos 6.685482392 123.07845 5.12 4-Hydroxyprolylleucine C11 H20 N2 O4 Pos 10.90664835 123.07843 4.881 4-Hydroxyprolylleucine 2 C11 H20 N2 O4 Pos 22.47235738 245.14952 1.829 4-Indolecarbaldehyde C9 H7 N O Pos 3.665640864 146.06005 1.81 4-Methyl-7-coumarinyl-tri-N-acetyl-beta-chitotrioside C34 H47 N3 O18 Neg 4.352544693 784.28131 1.795 4-Methyleneglutamine C6 H10 N2 O3 Pos 3.262168257 159.07641 3.141 4-Methyleneglutamine 2 C6 H10 N2 O3 Pos 4.009219809 159.0764 3.9 4-Methyleneglutamine 3 C6 H10 N2 O3 Pos 8.982598553 159.07645 4.393 4-one C9 H14 O2 Pos 3.68587398 155.10665 0.471 4-one 2 C9 H14 O2 Neg 4.08075625 213.1132 0.467 4-Oxo-2-propylpentanoic acid C8 H14 O3 Neg 5.36925956 157.08699 0.445 4-Oxo-2-propylpentanoic acid 2 C8 H14 O3 Neg 15.40015959 157.08698 0.502 4-Oxoproline C5 H7 N O3 Neg 6.442988669 128.03525 0.731 4-Oxoproline 2 C5 H7 N O3 Neg 12.02222488 128.03529 3.736 4-phenolsulfonic acid C6 H6 O4 S Neg 5.298973951 172.99129 0.577 4-Pyridoxic acid C8 H9 N O4 Neg 24.26248552 182.04588 0.854 4-Sulfanyldihydro-3(2H)-furanone C4 H6 O2 S Pos 4.42256264 119.01613 3.007 4-tert-Octylphenol monoethoxylate C16 H26 O2 Neg 4.254231624 309.20712 0.432 4-Undecylbenzenesulfonic acid C17 H28 O3 S Neg 8.56840879 311.16862 0.545 4-Vinylcyclohexene C8 H12 Pos 24.01730001 109.10116 0.47 4-Vinylpyridine C7 H7 N Pos 5.841576864 106.06515 0.516 "4,5-(methanoxyethano)isolongifol-4-ene" C18 H28 O Pos 8.841760719 261.22137 0.417 "4,5-Dihydroxy-3-oxo-1-cyclohexene-1-carboxylic acid" C7 H8 O5 Neg 4.686868362 171.02989 0.797 5-(2-AMINOPYRIDYL)AMIDE OXIME C6 H8 N4 O Pos 6.615725003 305.14564 4.278 "5-(4,4-Dimethyl-5-hexen-1-yl)-1,3-benzodioxole" C15 H20 O2 Pos 1.938949575 233.1536 0.441 "5-(5-{5-[(2S)-1-Isopropyl-2-pyrrolidinyl]-1,2,4-oxadiazol-3-yl}-2-pyridinyl)pyrimidine" C18 H20 N6 O Pos 6.209469778 337.17174 4.415 "5-(5-{5-[(2S)-1-Isopropyl-2-pyrrolidinyl]-1,2,4-oxadiazol-3-yl}-2-pyridinyl)pyrimidine 2" C18 H20 N6 O Pos 8.516877107 337.17176 4.878 "5-[(Z)-(4-Ethyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-5-methoxy-3-methyl-4-vinyl-1,5-dihydro-2H-pyrrol-2-one" C16 H20 N2 O3 Pos 28.14342786 289.1546 0.567 "5-[3-{[6-O-(Carboxyacetyl)-2-O-{2-O-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]-beta-D-glucopyranosyl}-beta-D-galactopyranosyl]oxy}-7-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]-beta-D-glucopyranosyl}oxy)-5-hydroxy-2-chromeniumyl]-2,3-dihydroxyphenyl beta-D-glucopyranosiduronic acid" C60 H63 O37 Neg 2.965665471 686.64572 2.607 5-Hydroxy-1-(4-hydroxyphenyl)-3-decanone C16 H24 O3 Pos 28.23384899 265.18003 0.439 5-Hydroxylysine C6 H14 N2 O3 Pos 6.262835326 163.10773 4.78 5-Hydroxyvalproic acid C8 H16 O3 Neg 4.410885321 159.10264 0.445 5-Imino-2-methyl-1-cyclopenten-1-ol C6 H9 N O Neg 5.298573657 110.06105 3.858 5-Indolol C8 H7 N O Neg 7.39731392 132.04562 0.699 5-Methoxy-3-indoleaceate C11 H11 N O3 Pos 2.863750579 247.10768 0.509 5-Nitro-o-toluidine C7 H8 N2 O2 Pos 11.38319428 153.0659 0.792 "5-Nonyl-1,3-benzenediol" C15 H24 O2 Pos 28.29996369 237.18493 0.427 5-Octyl-2-oxotetrahydro-3-furancarboxylic acid C13 H22 O4 Pos 16.18838435 265.141 0.428 5-POHSA C34 H64 O4 Pos 10.08233423 537.48831 0.408 5-Tetradecenoic acid C14 H26 O2 Pos 10.97645199 227.20055 0.434 "5,2'-O-Dimethyluridine" C11 H16 N2 O6 Pos 3.199750579 273.10815 4.252 "5,2'-O-Dimethyluridine 2" C11 H16 N2 O6 Pos 6.796829204 273.10812 4.657 "5,6-Dihydroxy-3-methyl-2(1H)-quinolinone" C10 H9 N O3 Pos 3.484150471 209.09206 1.855 "5'-O-[({[(2S)-2,3-Bis{[(2E,6E,10E)-3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraen-1-yl]oxy}propoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]cytidine" C52 H85 N3 O13 P2 Pos 20.17099012 511.78921 0.587 "6-(1-Hydroxyethyl)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]hept-3-en-5-one" C8 H10 O5 Pos 3.898353285 169.04953 0.471 6-(3-Hydroxy-3-methylbutyl)-7-methoxy-2H-chromen-2-one C15 H18 O4 Pos 20.01328822 295.15161 0.424 6-Azidocaproic acid C6 H11 N3 O2 Neg 8.538037275 156.07785 4.337 "6-Hydroxy-5-methyl-4,11-dioxoundecanoic acid" C12 H20 O5 Neg 3.399990526 243.12374 0.498 6-Hydroxykynurenic acid C10 H7 N O4 Pos 14.30381805 206.04471 1.156 "6-Methyl-9,10-didehydroergoline-8-carboxylic acid" C16 H16 N2 O2 Pos 18.93991358 269.12845 0.456 "6-Methyl[1,2,4]triazolo[4,3-b]pyridazin-8-ol" C6 H6 N4 O Neg 8.122192232 149.0455 1.264 6-O-Phosphono-D-allopyranose C6 H13 O9 P Pos 8.024936277 261.037 5.26 6-Oxo-pipecolinic acid C6 H9 N O3 Pos 7.914493221 144.0655 4.051 6-Oxo-pipecolinic acid 2 C6 H9 N O3 Pos 26.84412953 144.06552 0.536 6-Oxohexanoic acid C6 H10 O3 Neg 6.290806415 129.05562 0.467 6-Oxohexanoic acid 2 C6 H10 O3 Neg 7.402755648 129.05569 0.579 6-Oxohexanoic acid 3 C6 H10 O3 Neg 12.53121979 129.05567 0.536 6-Thio-5â€_-xanthylic acid C10 H13 N4 O8 P S Neg 5.041309254 379.01322 3.03 6-Thio-dG C10 H13 N5 O3 S Pos 6.20685408 284.07985 4.791 "6,7-Dihydroxy-2-(4-hydroxyphenyl)-8-(3-methyl-2-buten-1-yl)-4-oxo-3,4-dihydro-2H-chromen-5-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" C32 H40 O15 Pos 24.1282927 665.24522 0.502 "7-{(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(1E,3S,5S)-3-hydroxy-5-methyl-1-nonen-1-yl]cyclopentyl}heptanoic acid" C22 H40 O5 Pos 8.321451913 385.29273 0.445 7-Heptyl-2-methyl-2-(4-methyl-3-penten-1-yl)-2H-chromen-5-ol C23 H34 O2 Pos 4.855624434 343.26314 0.483 7-Hexyl-2-methyl-2-(4-methyl-3-penten-1-yl)-2H-chromen-5-ol C22 H32 O2 Pos 4.414077679 351.22949 0.396 7-hydroxy Pestalotin C11 H18 O5 Neg 8.712297318 229.10811 0.533 7-Hydroxy-2-(2-hydroxypropyl)-5-methyl-4H-chromen-4-one C13 H14 O4 Neg 4.748293182 233.08194 0.44 7-O-Phosphonohept-2-ulose C7 H15 O10 P Neg 5.313950754 289.03302 5.36 8-(5-Butyl-2-furyl)octanoic acid C16 H26 O3 Pos 16.25473352 267.19551 0.435 "8-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-6,7-dihydroxy-2H-chromen-2-one" C19 H22 O4 Pos 7.960926893 315.15683 0.416 "8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid" C8 H15 N O7 Pos 17.54572244 238.09215 4.273 8-Amino-7-oxononanoic acid C9 H17 N O3 Neg 3.089831103 186.11356 0.478 8-Amino-7-oxononanoic acid 2 C9 H17 N O3 Pos 6.4351733 170.11755 0.531 "8-Azabicyclo[3.2.1]oct-3-yl 3,4-dimethoxybenzoate" C16 H21 N O4 Pos 9.02185138 146.57985 5.121 8-Hydroxyhexadecanedioic acid C16 H30 O5 Neg 3.484530467 301.20207 0.47 8-Hydroxyquinoline C9 H7 N O Pos 3.025091292 146.06005 0.449 8-Hydroxyquinoline 2 C9 H7 N O Pos 5.53034416 146.06009 0.531 8-Hydroxyquinoline 3 C9 H7 N O Pos 5.53034416 146.06007 0.533 "8-Methyl-8-azabicyclo[3.2.1]octane-1,2,3,4,6-pentol" C8 H15 N O5 Pos 5.241060215 206.10232 3.814 9-ethylpurin-6-amine C7 H9 N5 Pos 8.777946387 164.09176 3.886 9-Hydroxydodecanoic acid C12 H24 O3 Neg 4.102813796 215.16525 0.436 9-oxodecenoic acid C10 H16 O3 Neg 3.399990526 243.12373 0.504 9-oxodecenoic acid 2 C10 H16 O3 Neg 11.2758586 183.10264 0.443 9-Oxononanoic acid 3 C9 H16 O3 Neg 5.356335415 171.10265 0.49 9-Oxononanoic acid 4 C9 H16 O3 Neg 7.293243374 171.10265 0.445 "9,17,19,21-Tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0~2,11~.0~3,8~.0~15,20~]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate" C37 H28 O18 Pos 12.88560349 761.13672 1.755 "Abieta-8(14),9(11),12-triene-12,18-diol" C20 H30 O2 Pos 5.091026361 303.23179 0.409 Ac-Ala-OH C5 H9 N O3 Neg 2.602382619 130.05092 3.86 AC-ASN-OH C6 H10 N2 O4 Neg 3.709556595 173.05674 1.057 Aceglutamide C7 H12 N2 O4 Neg 1.531273243 187.07237 4.25 Aceglutamide 2 C7 H12 N2 O4 Pos 6.747909712 189.08701 4.251 Aceglutamide 3 C7 H12 N2 O4 Pos 9.41510708 189.08698 1.025 Acetanilide C8 H9 N O Neg 3.484534881 134.06109 0.509 Acetohydroxamic acid C2 H5 N O2 Pos 4.558675205 76.03931 3.246 Acetohydroxamic acid 2 C2 H5 N O2 Pos 12.44075576 76.03935 4.268 ACETONE CYANOHYDRIN C4 H7 N O Pos 5.378433526 86.06005 3.454 Aceturic acid C4 H7 N O3 Pos 5.477561149 118.04987 0.623 Aceturic acid 2 C4 H7 N O3 Pos 5.638468373 118.04991 4.257 Aceturic acid 3 C4 H7 N O3 Neg 7.18034421 116.03528 0.624 ACETYL ARGININE C8 H16 N4 O3 Neg 6.44063048 215.11491 4.424 ACETYL ARGININE 2 C8 H16 N4 O3 Pos 7.31623369 217.12965 4.403 ACETYL PROLINE C7 H11 N O3 Neg 5.851513351 156.0666 0.531 Acetyl-L-carnitine C9 H17 N O4 Pos 2.218607794 204.12292 0.56 Acetyl-_-methylcholine C8 H17 N O2 Pos 2.861396527 160.1332 0.565 Acetylcadaverine C7 H16 N2 O Pos 4.439178561 73.07043 4.406 Acetylcarnitine C9 H17 N O4 Neg 3.940308953 202.10845 0.511 Acetylcarnitine 2 C9 H17 N O4 Neg 13.12899549 202.10845 3.432 Acetylcholine C7 H15 N O2 Pos 2.644772006 146.11758 0.64 Acetylcholine 2 C7 H15 N O2 Pos 2.951404042 146.11757 0.58 acetyltaurine C4 H9 N O4 S Pos 5.334594735 168.03252 4.405 acetyltaurine 2 C4 H9 N O4 S Neg 6.037311179 166.01787 4.405 ACHP C21 H24 N4 O2 Neg 3.785027523 363.1813 0.44 Acrylic acid C3 H4 O2 Neg 4.350313952 71.01382 0.867 Acrylic acid 2 C3 H4 O2 Neg 5.304133016 71.01383 3.286 Acrylic acid 3 C3 H4 O2 Neg 5.304133016 71.01384 3.275 Acrylic acid 4 C3 H4 O2 Neg 8.477359451 143.03494 0.552 Adenine C5 H5 N5 Neg 4.84178155 134.04908 0.73 Adenosine C10 H13 N5 O4 Pos 2.833079874 268.10402 1.415 Adenosine 5'-monophosphate C10 H14 N5 O7 P Pos 4.635592032 348.07028 4.889 Adipamide C6 H12 N2 O2 Neg 6.443939067 143.08258 4.254 adrenaline C9 H13 N O3 Pos 53.0985215 166.08622 0.529 afegostat C6 H13 N O3 Pos 3.671751843 130.08627 3.01 afegostat 2 C6 H13 N O3 Pos 18.83694562 130.08627 2.599 Afugan C14 H20 N3 O5 P S Neg 5.509163325 372.08121 4.258 ALA-GLU C8 H14 N2 O5 Pos 3.003712246 219.09756 3.448 ALA-GLU 2 C8 H14 N2 O5 Neg 4.994404423 217.08296 4.657 ala-ile C9 H18 N2 O3 Pos 6.407146157 203.139 4.049 ALA-PRO C8 H14 N2 O3 Pos 5.71542899 219.13394 3.012 Albuterol Methyl Ether C14 H23 N O3 Pos 3.044662134 254.17508 0.447 Allantoin C4 H6 N4 O3 Pos 3.138607453 159.05126 1.408 Allysine C6 H11 N O3 Pos 4.403421097 146.08115 5.127 Allysine 2 C6 H11 N O3 Pos 11.70460502 146.08118 3.263 Alosetron C17 H18 N4 O Neg 7.517332878 293.13949 0.441 aloxistatin C17 H30 N2 O5 Pos 8.139795456 343.22434 0.416 alpha-Cyano-4-hydroxycinnamic acid C10 H7 N O3 Pos 3.572250208 231.07645 0.478 alpha-Cyano-4-hydroxycinnamic acid 2 C10 H7 N O3 Pos 11.67512217 190.04994 0.7 AM9627000 C8 H7 N O3 Neg 3.499108149 164.03532 0.473 amino-beta-benzoylpropionic acid C10 H11 N O3 Pos 0.884767947 194.08116 0.5 Aminohippuric acid C9 H10 N2 O3 Pos 12.00472938 195.07638 0.511 AMPA C7 H10 N2 O4 Pos 3.003712246 219.09758 3.453 anacardic acid C22 H36 O3 Neg 6.922491739 407.28034 0.424 Anapheline C13 H24 N2 O Pos 36.98851862 225.19617 0.483 ANDROSTENEDIOL 3-TETRAHYDROPYRANYL ETHER C24 H38 O3 Pos 2.054081472 357.2788 0.481 Anserine C10 H16 N4 O3 Pos 9.354519681 121.06841 4.191 apronalide C9 H16 N2 O2 Pos 5.962506659 185.12843 0.539 apronalide 2 C9 H16 N2 O2 Pos 66.55679046 185.12843 0.402 Arabic acid C5 H10 O6 Neg 16.26974337 165.04044 3.054 Arabinosylhypoxanthine C10 H12 N4 O5 Neg 5.351045174 267.07342 1.776 Ardisianone C24 H38 O5 Pos 6.086754705 407.27914 0.524 Ardisianone 2 C24 H38 O5 Pos 8.116545369 407.27917 0.476 Arg-Gly C8 H17 N5 O3 Neg 6.22614596 230.12581 4.291 Artemotil C17 H28 O5 Neg 3.171283835 311.1864 0.452 Articaine C13 H20 N2 O3 S Pos 26.63585397 285.12808 1.815 ascopyrone M C6 H8 O4 Pos 1.890654466 145.04955 3.268 ascopyrone M 2 C6 H8 O4 Neg 5.401330368 143.03495 3.104 ascopyrone M 3 C6 H8 O4 Neg 6.707735142 143.03494 3.275 ascopyrone M 4 C6 H8 O4 Pos 21.16325943 145.04956 5.303 ascopyrone P C6 H8 O4 Pos 13.26878551 145.04956 3.109 Ascosalitoxin C15 H20 O4 Pos 16.18838435 265.14103 0.429 Ascosalitoxin 2 C15 H20 O4 Pos 23.17319346 265.14095 0.458 asp-gln C9 H15 N3 O6 Pos 2.746271095 262.10336 4.375 Asparagine C4 H8 N2 O3 Pos 2.482950788 133.06073 3.869 aspergillic acid C12 H20 N2 O2 Pos 25.17009145 225.15969 0.43 AT0700000 C5 H8 O2 Pos 2.022568654 218.13859 0.519 AT0700000 2 C5 H8 O2 Pos 23.45524201 218.13862 0.576 b-Angelica lactone C5 H6 O2 Pos 8.350094763 99.04407 5.142 bacillosporin C C26 H18 O10 Neg 27.2346897 489.08325 4.423 balenine C10 H16 N4 O3 Neg 4.824577672 239.11494 4.184 Baohuoside I C27 H30 O10 Pos 7.195126153 515.18994 0.517 Bayer E 39 Soluble C16 H22 N2 O6 Pos 4.983094044 339.155 3.025 Bayer E 39 Soluble 2 C16 H22 N2 O6 Pos 8.768925198 339.15503 3.233 Bellendine C12 H15 N O2 Pos 18.23266089 206.11743 0.535 Bellidifolin C14 H10 O6 Neg 7.03175018 273.04049 0.517 Benzoguanamine C9 H9 N5 Pos 10.60054692 188.09175 3.855 Benzothiazole C7 H5 N S Pos 15.49344858 136.02158 0.399 Benzylformamide C8 H9 N O Pos 1.296049789 136.07566 3.011 beta-D-Ethyl glucuronide C8 H14 O7 Neg 6.113433288 221.06667 1.09 "beta-D-galactosyl-(1<->1')-N-icosanoyl-(4E,14Z)-sphingadienine" C44 H83 N O8 Neg 7.267468185 752.60755 1.325 beta-D-Mannopyranose C6 H12 O6 Neg 10.81896474 225.06154 4.333 Betaine C5 H11 N O2 Pos 4.588718351 118.08627 2.325 Betaine 2 C5 H11 N O2 Pos 5.531162296 118.08626 2.696 Betaine 3 C5 H11 N O2 Pos 13.69927043 118.08628 3.233 Biphenyl C12 H10 Pos 2.554419623 309.1656 4.939 Bis(2-ethylhexyl) phthalate C24 H38 O4 Neg 16.71628339 389.26972 0.448 Boc-NH-PEG3 C11 H23 N O5 Neg 6.894412095 497.3121 0.554 Boc-NH-PEG3 2 C11 H23 N O5 Neg 7.351026379 248.15031 1.817 Bolandiol dipropionate C24 H36 O4 Pos 5.148237991 389.2686 0.475 Brassicanal A C10 H9 N O S Pos 5.132916093 192.04778 0.474 Brassylic acid C13 H24 O4 Neg 3.888652788 243.16012 0.447 Bucillamine C7 H13 N O3 S2 Neg 1.076401967 222.0263 0.507 Bucillamine 2 C7 H13 N O3 S2 Pos 3.179568008 224.04097 0.508 Butenylcarnitine C11 H19 N O4 Pos 2.723427028 230.13869 0.516 Butopyronoxyl C12 H18 O4 Neg 3.340780615 225.11325 0.465 butyl acrylate C7 H12 O2 Neg 4.970236169 187.09753 0.477 Butylphthalide C12 H14 O2 Neg 3.680942459 235.09751 0.471 Butyryl-L-homoserine lactone C8 H13 N O3 Neg 3.085556056 170.08224 0.496 C-7280948 C14 H16 N2 O2 S Pos 15.03521238 277.10302 4.755 C10-HSL C14 H25 N O3 Neg 3.145233952 254.17618 0.441 C10-HSL 2 C14 H25 N O3 Pos 7.767578438 256.19072 0.441 C12-Carnitine C19 H37 N O4 Pos 8.644219962 344.27951 0.421 C12-HSL C16 H29 N O3 Pos 5.12736119 316.24829 0.428 C12-HSL 2 C16 H29 N O3 Neg 14.89034272 282.20743 0.433 C14-Carnitine C21 H41 N O4 Pos 3.738300055 372.3108 0.414 C19 Ceramide (d18:1/19:0) C37 H73 N O3 Neg 5.570910576 578.547 1.791 C4-Carnitine C11 H21 N O4 Pos 2.066310739 232.15425 0.495 C7-HSL C11 H19 N O3 Pos 3.401164141 246.16993 0.479 C7-HSL 2 C11 H19 N O3 Neg 4.243124395 212.1292 0.461 C75 trans C14 H22 O4 Neg 4.273990202 253.14453 0.448 C8-Carnitine C15 H29 N O4 Pos 1.68744642 288.21689 0.441 C8-HSL C12 H21 N O3 Neg 2.936236764 226.14486 0.452 C8-HSL 2 C12 H21 N O3 Pos 4.00816907 260.18562 0.461 Caprolactam C6 H11 N O Pos 2.951404042 146.11756 0.58 Caprolactam 2 C6 H11 N O Pos 25.93725769 114.09132 0.534 Capryloylglycine C10 H19 N O3 Pos 3.522765239 202.14375 0.471 Capryloylglycine 2 C10 H19 N O3 Neg 4.825818398 200.1292 0.471 Carbaryl C12 H11 N O2 Pos 0.487919119 202.08615 0.542 carglumic acid C6 H10 N2 O5 Pos 6.352704782 191.06627 3.923 carnosine C9 H14 N4 O3 Pos 4.224120741 114.06059 4.327 carnosine 2 C9 H14 N4 O3 Neg 4.974126622 225.09927 4.321 CAY10736 C41 H59 N3 O3 S Pos 13.77524157 706.46552 0.562 CAY10767 C22 H20 F N O3 Pos 24.43118488 366.15063 4.06 Ceramide (d18:1/24:0) C42 H83 N O3 Neg 6.145184371 648.63599 2.596 CHLORIC ACID H Cl O3 Neg 27.39401422 82.95412 0.896 Cholesterol Stearate C45 H80 O2 Neg 5.271896326 651.6099 1.798 Cholesterol sulfate C27 H46 O4 S Neg 4.402252735 465.30424 0.533 CHOLESTERYL EICOSAPENTAENOATE C47 H74 O2 Pos 16.57160262 671.57639 0.393 Choline C5 H13 N O Pos 1.559948004 104.10692 0.649 Choline 2 C5 H13 N O Pos 2.727382281 104.10699 4.353 Cimbuterol C13 H19 N3 O Pos 7.714785329 234.16168 0.497 cipamfylline C13 H17 N5 O2 Pos 12.16838998 276.14418 0.58 cis-2-Carboxycyclohexyl-acetic acid C9 H14 O4 Neg 3.828361563 185.08191 0.484 cis-4-Decenoyl carnitine C17 H31 N O4 Pos 3.695689291 314.23259 0.433 cis-4-Hydroxy-D-proline C5 H9 N O3 Neg 5.049524411 130.05092 3.468 cis-acetylacrylic acid C5 H6 O3 Pos 6.969966427 115.03898 5.141 Citraconic acid C5 H6 O4 Neg 7.120485986 129.01931 0.705 Citric acid C6 H8 O7 Neg 6.918479147 191.01972 4.39 cladosporacid E C10 H16 O4 Pos 8.808354382 423.19892 0.436 Clonixin C13 H11 Cl N2 O2 Neg 5.556108252 261.04117 1.82 Codonopsine C14 H21 N O4 Pos 7.375806921 268.15436 0.453 Correolide C40 H52 O16 Neg 7.095667931 787.32013 1.795 Corticosterone C21 H30 O4 Pos 3.736498117 347.22166 0.47 "Coumarin, 3-(1,1-dimethylallyl)-7-hydroxy-6-methoxy-" C15 H16 O4 Pos 9.073373018 261.10976 0.437 Coumarone C8 H6 O Pos 1.296049789 136.07568 3.012 Creatine C4 H9 N3 O2 Pos 2.32798118 132.07671 3.009 Creatine 2 C4 H9 N3 O2 Pos 2.588027138 132.07686 1.811 Creatine 3 C4 H9 N3 O2 Neg 4.670741465 130.06215 1.81 Creatine 4 C4 H9 N3 O2 Neg 5.478159648 130.06216 3.023 Creatine 5 C4 H9 N3 O2 Pos 13.43386112 132.07676 3.078 Creatinine C4 H7 N3 O Pos 3.464388898 114.0662 0.771 Creatinine 2 C4 H7 N3 O Pos 5.981416371 114.0662 0.814 Creatinine 3 C4 H7 N3 O Pos 20.32834437 114.0662 0.931 cropropamide C13 H24 N2 O2 Pos 11.92506909 241.19104 0.451 Crotanecine C8 H13 N O3 Pos 2.218607794 204.12291 0.557 Crotanecine 2 C8 H13 N O3 Pos 2.334449006 172.09684 0.497 Crotonic acid C4 H6 O2 Neg 10.74437245 85.02945 1.002 Crotonic acid 2 C4 H6 O2 Neg 27.83934867 85.02946 3.275 Crotonic acid 3 C4 H6 O2 Neg 29.3833339 131.03495 3.103 CY9070000 C10 H14 Pos 3.341926216 269.22644 0.4 CYCLO(-SER-TYR) C12 H14 N2 O4 Pos 3.281507254 251.10258 0.534 CYCLO(-SER-TYR) 2 C12 H14 N2 O4 Neg 10.51724636 249.08809 0.521 Cyclo(leucylprolyl) C11 H18 N2 O2 Pos 3.42783368 211.1441 0.479 CYCLOCREATINE C5 H9 N3 O2 Pos 4.439084867 144.07679 4.777 cyclohexenone C6 H8 O Neg 4.418762175 95.05019 0.476 CyPPA C16 H23 N5 Pos 4.016951234 286.20129 0.45 Cyprodenate C13 H25 N O2 Pos 9.040841628 228.19581 0.436 cys-ser C6 H12 N2 O4 S Pos 6.071851762 209.05903 5.232 cystathionine C7 H14 N2 O4 S Pos 2.911382488 223.07469 5.053 cystathionine 2 C7 H14 N2 O4 S Neg 4.686461173 221.06012 5.051 Cysteine-glutathione disulfide C13 H22 N4 O8 S2 Pos 15.74915482 214.05087 0.529 cystine C6 H12 N2 O4 S2 Neg 4.464226367 239.01652 5.182 Cytosine C4 H5 N3 O Pos 29.99569992 245.07438 2.92 D-(-)-Aspartic acid C4 H7 N O4 Pos 1.838835737 134.0448 3.606 D-(-)-Glutamine C5 H10 N2 O3 Pos 2.140509126 147.07629 3.726 D-(-)-Glutamine 2 C5 H10 N2 O3 Neg 5.72834835 145.06174 3.739 D-(-)-Mannitol C6 H14 O6 Neg 6.07483497 181.07174 3.035 D-(+)-Glucose C6 H12 O6 Pos 3.811479356 181.07052 4.337 D-(+)-Glucose 2 C6 H12 O6 Neg 6.908768315 179.05603 3.286 D-(+)-Malic acid C4 H6 O5 Neg 4.674671455 133.01404 0.863 D-(+)-Maltose C12 H22 O11 Neg 4.804497662 387.11423 4.522 D-(+)-Pyroglutamic Acid C5 H7 N O3 Pos 1.294470667 130.04987 0.73 D-(+)-Pyroglutamic Acid 2 C5 H7 N O3 Pos 2.81527496 162.0761 3.54 D-(+)-Tryptophan C11 H12 N2 O2 Pos 1.308023535 205.09709 1.809 D-(+)-Xylose C5 H10 O5 Neg 2.053616701 149.04551 1.134 D-(_)-Erythrose C4 H8 O4 Neg 4.656723212 119.03493 3.106 D-(_)-Erythrose 2 C4 H8 O4 Neg 6.389559908 119.03493 3.275 D-(_)-Erythrose 3 C4 H8 O4 Neg 23.38131487 179.05609 3.921 D-(_)-Erythrulose C4 H8 O4 Neg 14.21788429 119.03493 4.067 D-3-Deoxyglucosone C6 H10 O5 Neg 5.759254892 161.04553 3.105 D-Alanine methyl ester C4 H9 N O2 Pos 2.623991444 104.07061 2.61 D-Carnitine C7 H15 N O3 Pos 1.161724729 162.11242 0.784 D-Glucose 6-phosphate C6 H13 O9 P Neg 5.134350497 259.02233 5.469 D-Glucose 6-phosphate 2 C6 H13 O9 P Neg 8.100526969 259.02241 5.074 D-Mannoheptulose C7 H14 O7 Neg 5.740247199 209.06657 1.671 D-PANTOTHENIC ACID C9 H17 N O5 Pos 6.489868204 220.11796 0.667 D-PANTOTHENIC ACID 2 C9 H17 N O5 Pos 24.02627553 220.11793 0.593 D-Pyroaspartic Acid C4 H5 N O3 Pos 2.482950788 133.06076 3.867 D-rhamnose C6 H12 O5 Neg 5.740247199 209.06658 1.672 D-Ribose-1-phosphate C5 H11 O8 P Neg 4.869522339 229.01174 4.93 D-_-Hydroxyglutaric acid C5 H8 O5 Neg 3.7897712 147.02988 0.732 DA0512150 C14 H23 N O3 Neg 4.018076674 252.16052 0.447 DA6495000 C9 H9 N O2 Neg 10.51140285 162.0558 0.692 Dalcotidine C18 H29 N3 O2 Pos 13.18173147 320.23512 0.413 DAz-1 C10 H14 N4 O3 Pos 7.413714122 120.06059 4.707 Decanamide C10 H21 N O Pos 9.439131426 172.1696 0.431 decanoylcarnitine C17 H33 N O4 Pos 5.12736119 316.24823 0.429 delta-Octalactone C8 H14 O2 Pos 8.205590426 143.10666 0.474 DESGLYMIDODRINE C10 H15 N O3 Pos 6.008013391 198.11251 0.498 Diaminopimelic acid C7 H14 N2 O4 Pos 8.740926203 191.10264 5.065 Diethylpyrocarbonate C6 H10 O5 Pos 3.090703759 180.08662 4.051 Diethylpyrocarbonate 2 C6 H10 O5 Neg 7.170164087 161.04552 3.275 Diethylpyrocarbonate 3 C6 H10 O5 Pos 18.06240263 163.06012 5.143 Difloxacin C21 H19 F2 N3 O3 Neg 9.513173936 398.1303 4.43 Dihydroshikonofuran C16 H20 O3 Pos 11.85284562 261.14602 0.438 Dihydrouridine C9 H14 N2 O6 Neg 4.822478715 245.07786 1.271 Dimethyl disulfide C2 H6 S2 Neg 2.603764049 92.98374 0.508 dimethylformamide C3 H7 N O Pos 1.016038876 74.06006 3.384 Dinitolmide C8 H7 N3 O5 Pos 2.470973115 226.04507 3.008 Diosgenin C27 H42 O3 Pos 18.23977594 415.32056 0.516 "DL-2,6-Diaminopimelic acid" C7 H14 N2 O4 Pos 4.699003954 173.09213 3.014 "DL-2,6-Diaminopimelic acid 2" C7 H14 N2 O4 Pos 10.33828686 191.10264 3.789 DL-3-Hydroxykyunrenine C10 H12 N2 O4 Pos 8.752272589 225.08704 4.252 dl-3-Indolelactic acid C11 H11 N O3 Neg 3.884937498 204.0665 0.498 DL-Arginine C6 H14 N4 O2 Pos 2.9981151 175.11879 4.346 DL-Arginine 2 C6 H14 N4 O2 Neg 8.621681399 173.10429 4.337 DL-Arginine 3 C6 H14 N4 O2 Pos 19.95212855 175.11896 4.874 DL-Arginine 4 C6 H14 N4 O2 Pos 19.95212855 175.11893 5.038 DL-Arginine 5 C6 H14 N4 O2 Neg 27.6225408 173.10434 4.862 DL-Cerulenin C12 H17 N O3 Pos 3.212444967 224.12813 0.459 DL-Cerulenin 2 C12 H17 N O3 Neg 4.476809167 222.11357 0.458 DL-Citrulline C6 H13 N3 O3 Neg 6.146385096 174.08832 3.904 DL-decyline C10 H21 N O2 Pos 15.98658451 188.16451 0.518 DL-Dipalmitoylphosphatidylcholine C40 H80 N O8 P Pos 7.253775624 734.57 0.554 DL-Glutamic acid C5 H9 N O4 Neg 2.418715569 146.04584 4.115 DL-Glutamine C5 H10 N2 O3 Neg 8.399399933 145.06179 4.656 DL-Lactic Acid C3 H6 O3 Neg 5.565488216 89.02437 3.101 DL-Lactic Acid 2 C3 H6 O3 Pos 5.691040469 91.03899 3.279 DL-Lactic Acid 3 C3 H6 O3 Neg 9.831149759 89.02437 3.276 DL-Lactic Acid 4 C3 H6 O3 Pos 10.9539539 203.05252 3.089 DL-Lysine 2 C6 H14 N2 O2 Pos 1.218723903 147.11272 4.437 DL-Lysine 3 C6 H14 N2 O2 Neg 5.436117389 145.09813 4.953 DL-Lysine 4 C6 H14 N2 O2 Neg 7.53068094 145.09835 5.114 DL-Lysine 5 C6 H14 N2 O2 Neg 10.09988185 145.0982 4.437 DL-Lysine 6 C6 H14 N2 O2 Pos 11.63537465 147.11277 5.142 DL-Ornithine C5 H12 N2 O2 Pos 8.518461263 115.0866 3.9 DL-Phenylalanine C9 H11 N O2 Neg 7.540007483 164.07168 1.804 DL-Stachydrine C7 H13 N O2 Pos 3.68863368 144.10192 2.189 DL-Tryptophan C11 H12 N2 O2 Pos 2.789781338 205.09714 0.518 DL-Tryptophan 2 C11 H12 N2 O2 Pos 2.879697925 237.12336 0.464 DL-Tryptophan 3 C11 H12 N2 O2 Pos 3.590272018 205.09714 1.747 DL-Tryptophan 4 C11 H12 N2 O2 Neg 8.765055345 203.08254 1.806 DL-Tryptophan 5 C11 H12 N2 O2 Neg 10.91986202 203.08257 1.531 Docosapentaenoic acid C22 H34 O2 Pos 11.37697563 353.24514 0.395 Docosapentaenoic acid 2 C22 H34 O2 Neg 14.57215178 329.2486 0.4 Dodecanedioic acid 3 C12 H22 O4 Neg 4.077961346 229.14449 0.482 Dodecanedioic acid 4 C12 H22 O4 Neg 25.88456942 229.1445 0.451 Dopastin C9 H17 N3 O3 Pos 6.603867574 108.57079 4.751 "DORZOLAMIDE, (+)-(TRANS)-" C10 H16 N2 O4 S3 Neg 17.22000022 323.01692 3.78 dribendazole C15 H19 N3 O2 S Pos 9.173467491 306.12946 3.502 Drospirenone C24 H30 O3 Pos 22.50294271 367.22434 0.411 Ecdysone C27 H44 O6 Neg 8.22235212 463.30986 0.51 "eicosa-11,14-dienoic acid" C20 H36 O2 Neg 3.645600434 367.28523 0.416 elasnin C24 H40 O4 Pos 4.847897758 785.59241 0.48 elasnin 2 C24 H40 O4 Pos 18.88661352 393.29755 0.391 Eldecalcitol C30 H50 O5 Neg 10.10463666 471.34806 0.408 eln484228 C12 H10 F N O2 S Neg 4.700868748 250.03653 3.406 Embelin C17 H26 O4 Neg 3.311181102 293.17584 0.428 ent-Pellotine C13 H19 N O3 Pos 9.904148127 238.14374 0.519 ENU C3 H7 N3 O2 Pos 4.559970309 118.06108 3.014 episteryl oleate C46 H78 O2 Neg 18.76097773 661.59729 2.593 epsilon-Caprolactone C6 H10 O2 Pos 5.844052955 270.16997 0.512 ES9990000 C14 H24 O2 Neg 2.71746466 269.17582 0.439 Ethanoic anhydride C4 H6 O3 Neg 7.170164087 161.04553 3.276 ethyl 2-nitro-3-(4-nitrophenyl)acrylate C11 H10 N2 O6 Neg 3.193835298 265.04758 4.45 Ethyl acetate C4 H8 O2 Neg 5.893840599 87.04511 0.533 ethyl argininate C8 H18 N4 O2 Neg 7.799326874 201.13567 3.888 Ethyl linolenate C20 H34 O2 Pos 7.405847752 307.26327 0.401 Ethyl maltol C7 H8 O3 Neg 4.859185156 139.04002 0.471 Ethylparaben C9 H10 O3 Neg 2.830482382 165.05568 0.48 FB1 C34 H59 N O15 Neg 6.946124614 720.3779 1.791 FB9500000 C12 H15 N O4 Neg 2.479549089 236.09281 0.512 fenamole C7 H7 N5 Neg 0.844042352 160.06153 0.728 Ferulic acid 4-sulfate C10 H10 O7 S Neg 4.901234117 273.00745 0.712 FG7175000 C9 H7 N O Neg 1.119831083 144.04545 0.446 fMet C6 H11 N O3 S Neg 4.138472665 176.03866 0.535 fMet 2 C6 H11 N O3 S Pos 5.795308736 178.05324 0.535 Formiminoglutamic Acid C6 H10 N2 O4 Pos 8.780537254 175.07138 3.015 Formiminoglutamic Acid 2 C6 H10 N2 O4 Pos 18.55967917 175.07134 4.155 fosfestrol C18 H22 O8 P2 Neg 12.24757956 427.07118 3.036 FRAX597 C29 H28 Cl N7 O S Pos 16.49724731 558.18233 1.82 frescolat ML C13 H24 O3 Neg 3.847409693 227.16522 0.442 Fructose 1-phosphate C6 H13 O9 P Neg 5.239271115 259.02243 4.969 Fructoselysine C12 H24 N2 O7 Neg 1.183676848 307.15074 5.134 Fructoselysine 2 C12 H24 N2 O7 Neg 2.264027009 307.15098 4.875 Fructoselysine 3 C12 H24 N2 O7 Pos 2.554419623 309.16559 4.948 Fructoselysine 4 C12 H24 N2 O7 Pos 3.614372982 309.16548 4.586 Fructoselysine 5 C12 H24 N2 O7 Neg 6.575134821 307.15095 4.993 Fructoselysine 6 C12 H24 N2 O7 Pos 14.47727485 155.08647 5.138 Furfuranol C5 H6 O2 Neg 6.707735142 143.03494 3.27 Gabapentin C9 H17 N O2 Pos 7.025518009 172.13319 0.471 galactosylhydroxylysine C12 H24 N2 O8 Pos 4.993409579 163.08393 5.211 gamma-Glu-gln C10 H17 N3 O6 Pos 3.6422664 276.11898 4.259 gamma-glutamyltyramine C13 H18 N2 O4 Neg 11.6803771 265.11937 0.518 Ganglioside GD2 (d18:1/12:0) C72 H126 N4 O34 Neg 5.87804634 794.40251 2.996 GDP-D-glycero-alpha-D-manno-heptose C17 H27 N5 O17 P2 Pos 22.5862588 636.09603 3.024 Gemfibrozil 1-O-Î_-Glucuronide C21 H30 O9 Pos 25.89208941 427.19217 5.375 Geranyl isovalerate C15 H26 O2 Neg 4.084730805 283.19145 0.436 Geranylacetone C13 H22 O Pos 10.97645199 227.20058 0.43 Gingerdione C17 H24 O4 Neg 4.501013629 291.16019 0.413 Glu-Lys C11 H21 N3 O5 Pos 1.910223342 276.15542 4.592 glu-ser C8 H14 N2 O6 Pos 3.6422664 276.11899 4.258 glu-ser 2 C8 H14 N2 O6 Pos 5.440682447 235.09247 4.157 glu-ser 3 C8 H14 N2 O6 Neg 6.342808537 233.07786 4.164 Glucoheptonic Acid C7 H14 O8 Neg 7.281952587 225.06154 3.285 Glucosamine C6 H13 N O5 Pos 3.090703759 180.08664 4.05 Glucosamine 2 C6 H13 N O5 Pos 16.71407682 180.08669 4.281 Glucose 1-phosphate C6 H13 O9 P Pos 1.691301713 261.03687 3.271 glucosylmannitol C12 H24 O11 Pos 2.922135205 345.13727 2.59 glutaral C5 H8 O2 Neg 4.826473471 145.0506 0.513 Glutarylcarnitine C12 H21 N O6 Pos 13.15478047 276.14411 3.363 Glutaurine C7 H14 N2 O6 S Pos 2.770076586 255.06452 4.7 Glutaurine 2 C7 H14 N2 O6 S Neg 5.661120178 253.04992 4.703 Gly-Arg C8 H17 N5 O3 Pos 4.824748136 116.57388 4.3 Gly-Arg 2 C8 H17 N5 O3 Pos 29.90883705 232.14038 4.473 Gly-His C8 H12 N4 O3 Pos 9.606389737 213.09821 4.416 Gly-l-pro C7 H12 N2 O3 Pos 4.351390962 173.09205 3.019 Gly-l-pro 2 C7 H12 N2 O3 Pos 5.146067271 190.11863 3.698 Gly-Leu C8 H16 N2 O3 Neg 4.367042493 187.10879 4.58 Gly-Lys C8 H17 N3 O3 Pos 6.698037311 102.57081 4.583 Gly-Ser C5 H10 N2 O4 Pos 7.746817795 163.07135 4.07 Gly-thr C6 H12 N2 O4 Pos 3.262168257 159.07642 3.141 glyceraldehyde 3-phosphate C3 H7 O6 P Neg 7.724020252 168.98936 0.541 Glycerol 3-phosphate C3 H9 O6 P Pos 3.026821242 173.02097 4.506 Glycerol 3-phosphate 2 C3 H9 O6 P Neg 5.045305514 171.00633 4.511 Glycerophosphoglycerol C6 H15 O8 P Pos 2.410969273 247.05773 4.688 Glycerophosphoglycerol 2 C6 H15 O8 P Neg 5.425202593 245.04308 4.693 Glycine C2 H5 N O2 Pos 3.335945553 76.0393 0.533 Glycine 2 C2 H5 N O2 Neg 3.830346998 74.0247 0.499 Glycine 3 C2 H5 N O2 Pos 4.617313672 76.03932 0.504 Glycine 4 C2 H5 N O2 Neg 6.803589357 74.02473 0.63 Glycine 5 C2 H5 N O2 Neg 10.77008157 74.02473 3.749 Glycol salicylate C9 H10 O4 Neg 4.106147394 181.05062 0.539 Glycolic acid C2 H4 O3 Neg 4.974152518 75.00874 0.624 Glycyl-L-leucine C8 H16 N2 O3 Neg 3.024036014 187.10873 5.139 Glycylglutamic acid C7 H12 N2 O5 Neg 6.214410744 203.06733 3.772 Glycylglutamic acid 2 C7 H12 N2 O5 Pos 9.901331956 205.08193 3.201 glyoctamide C16 H24 N2 O3 S Pos 3.231364085 325.16054 5.501 Glyoxylic acid C2 H2 O3 Neg 4.674671455 133.01408 0.867 Gonyautoxin 5 C10 H17 N7 O7 S Neg 6.05099501 378.08706 3.05 guaiacol sulfate C7 H8 O5 S Neg 4.853357805 203.00195 0.536 guaietolin C11 H16 O4 Neg 12.1031266 211.09761 0.465 Guanidinosuccinic acid C5 H9 N3 O4 Pos 1.854284993 176.0658 1.835 Guanidinosuccinic acid 2 C5 H9 N3 O4 Pos 9.356012931 176.06658 3.084 Guanosine monophosphate (GMP) C10 H14 N5 O8 P Neg 4.215244123 362.05051 5.194 Guvacoline C7 H11 N O2 Pos 3.192542969 159.11283 5.118 Guvacoline 2 C7 H11 N O2 Pos 8.204495153 159.11283 4.96 Guvacoline 3 C7 H11 N O2 Pos 25.30667048 142.0863 5.119 HC red 3 C8 H11 N3 O3 Pos 3.500189899 198.08733 4.044 Heptadecanedioic acid C17 H32 O4 Neg 7.28616011 299.22278 0.427 hercynine C9 H15 N3 O2 Pos 53.37548531 99.5655 3.844 heronapyrrole B C19 H32 N2 O6 Pos 21.56215426 385.23486 0.417 Hex-2-ulose C6 H12 O6 Pos 0.894211946 203.0526 3.271 Hex-2-ulose 2 C6 H12 O6 Neg 3.968054511 215.03261 3.094 Hex-2-ulose 3 C6 H12 O6 Neg 13.64715997 179.05608 4.491 Hex-2-ulose 4 C6 H12 O6 Neg 17.62854675 179.05609 1.786 Hexonic acid C6 H12 O7 Neg 27.30121692 195.05095 3.147 Hexythiazox C17 H21 Cl N2 O2 S Pos 2.910710525 353.10531 0.434 HHL C10 H17 N O3 Neg 4.184392115 198.11355 0.474 HIAA C10 H9 N O3 Pos 2.04658957 192.06563 0.527 Hippuric acid C9 H9 N O3 Neg 4.329199543 178.05086 0.509 His-Ser C9 H14 N4 O4 Neg 8.675717632 241.0918 4.334 Histamine C5 H9 N3 Pos 6.013872217 112.08694 4.346 Histidylglycine C8 H12 N4 O3 Neg 4.444163466 211.08366 4.535 Homo-L-arginine C7 H16 N4 O2 Neg 3.137498864 187.12004 4.213 Homo-L-arginine 2 C7 H16 N4 O2 Pos 3.911382389 189.13462 4.221 Homo-L-arginine 3 C7 H16 N4 O2 Pos 10.5249114 189.13461 4.102 Homocitrulline C7 H15 N3 O3 Neg 4.874704799 188.10407 3.708 Homocitrulline 2 C7 H15 N3 O3 Pos 5.146067271 190.11861 3.694 Homovanillic acid sulfate C9 H10 O7 S Neg 4.094406907 261.00744 0.692 Homovanillic acid sulfate 2 C9 H10 O7 S Neg 5.511164747 261.00741 0.828 Hopantenic acid C10 H19 N O5 Neg 14.95057988 292.14017 0.561 HPOB C17 H18 N2 O4 Pos 11.16182403 315.13398 0.43 Hydrocortisone caproate C27 H40 O6 Neg 9.802101617 459.27291 0.482 Hydrogen bromide H Br Neg 4.846302936 78.91883 1.311 hydroxyacetone phosphate C3 H7 O5 P Neg 4.626569427 152.9958 3.587 Hydroxyproline C5H9NO3 Pos 7.52206517 132.06555 3.86 Hydroxypyruvic acid C3 H4 O4 Neg 7.012646602 103.00364 0.681 Hypotaurine C2 H7 N O2 S Pos 2.263357196 110.02702 3.727 Hypoxanthine C5 H4 N4 O Pos 1.801496574 137.0458 1.174 Hypoxanthine 2 C5 H4 N4 O Neg 6.7408755 135.0312 1.173 Hypoxanthine 3 C5 H4 N4 O Pos 16.86471131 137.04578 1.765 α-L-Glutamyl-L-glutamine C10 H17 N3 O6 Neg 4.261619556 274.10439 4.259 Î_-Glu-Gly C7 H12 N2 O5 Pos 0.915122051 205.08188 3.745 ibufenac C12 H16 O2 Pos 22.62404561 193.1223 0.464 Icaridin C12 H23 N O3 Neg 7.318100842 228.16049 0.445 "Icosa-5,8,11,14-tetraenoic acid" C20 H32 O2 Neg 12.75967637 303.23283 0.402 IM-93 C21 H28 N4 O2 Neg 24.3786977 367.21258 0.479 Indole-3-acetic acid C10 H9 N O2 Pos 7.016058479 176.07059 0.456 Indole-3-carboxilic acid-O-sulphate C9 H7 N O5 S Neg 6.416559279 239.99719 0.769 Indole-3-carboxilic acid-O-sulphate 2 C9 H7 N O5 S Neg 10.42302039 239.9972 0.835 Indole-3-pyrubate C11 H9 N O3 Neg 5.290534718 202.05096 0.483 Indoleacrylic acid C11 H9 N O2 Pos 2.789781338 205.09714 0.515 IpA C11 H11 N O2 Pos 6.113427258 190.08627 0.448 IpA 2 C11 H11 N O2 Neg 6.825210828 188.07168 0.447 Isobutyl-propyl-amine C7 H17 N Pos 10.96526312 116.14336 0.491 isoetarine C13 H21 N O3 Pos 2.316855509 240.15947 0.452 Isoleucine C6 H13 N O2 Pos 1.47874139 132.10176 1.8 Isoleucine 2 C6 H13 N O2 Pos 2.291898865 132.10183 1.324 Isovalerylglycine C7 H13 N O3 Neg 4.141953466 158.08223 0.506 Istamycin AO C13 H27 N3 O7 Pos 20.27994492 697.36157 0.577 Itaconic acid C5 H6 O4 Neg 6.232619646 129.0193 1.002 Jasmone C11 H16 O Pos 4.935225639 165.12738 0.474 JH-III C16 H26 O3 Neg 3.171283835 311.18633 0.452 Juniperic acid C16 H32 O3 Neg 5.023317414 271.22785 0.42 kakuol C10 H10 O4 Neg 9.08554452 193.05061 0.709 Kynurenic acid C10 H7 N O3 Pos 25.42725042 190.04986 1.082 L-(-)-Asparagine C4 H8 N2 O3 Neg 5.837416857 131.04616 3.873 L-(-)-Asparagine 2 C4 H8 N2 O3 Neg 8.10500766 131.04622 0.836 L-(-)-Methionine C5 H11 N O2 S Pos 0.797076716 150.05836 2.365 L-(-)-Methionine 2 C5 H11 N O2 S Pos 5.918884623 150.05834 2.107 L-(+)-Alanine C3 H7 N O2 Neg 3.217147686 88.04035 1.81 L-(+)-Alanine 2 C3 H7 N O2 Neg 8.036712487 88.04037 4.337 L-(+)-Citrulline C6 H13 N3 O3 Pos 3.72103691 176.10286 3.901 L-(+)-Citrulline 2 C6 H13 N3 O3 Pos 10.53556951 176.10297 4.399 L-(+)-Citrulline 3 C6 H13 N3 O3 Pos 18.90615654 176.10133 5.146 L-(+)-Cysteine C3 H7 N O2 S Neg 1.255153584 120.01241 5.183 L-(+)-ERGOTHIONEINE C9 H15 N3 O2 S Neg 4.914296877 228.08122 3.635 L-(+)-ERGOTHIONEINE 2 C9 H15 N3 O2 S Pos 10.54417689 230.09571 3.833 L-(+)-Lactic acid C3 H6 O3 Neg 3.102364759 89.02427 0.553 L-(+)-Leucine C6 H13 N O2 Neg 6.291451396 130.08729 1.79 L-(+)-Leucine 2 C6 H13 N O2 Pos 16.80609251 132.10191 0.501 L-(+)-norleucine C6 H13 N O2 Neg 3.2123259 130.08729 0.5 L-(+)-Valine C5 H11 N O2 Neg 7.655865955 116.07165 3.764 L-2-Aminoadipic acid C6 H11 N O4 Pos 1.87448012 162.07609 3.542 L-2-Aminoadipic acid 2 C6 H11 N O4 Pos 5.700956599 162.07609 3.2 L-Alanyl-L-glutamine C8 H15 N3 O4 Neg 8.236417155 216.09896 4.429 L-Alanyl-L-glutamine 2 C8 H15 N3 O4 Pos 9.045702249 218.11353 3.333 L-allysine C6 H11 N O3 Pos 2.006579914 291.15508 4.586 L-alpha-Glycerylphosphorylcholine C8 H20 N O6 P Pos 3.601397783 258.10995 4.354 L-Aspartic acid C4 H7 N O4 Neg 4.301383611 132.0302 3.615 L-Cystine C6 H12 N2 O4 S2 Pos 3.666083327 241.03106 5.183 L-dihydroanticapsin C9 H15 N O4 Neg 7.060179243 200.09281 0.447 L-Ergothioneine C9 H15 N3 O2 S Pos 6.52207578 230.0957 3.626 L-gamma-Glutamyl-L-leucine C11 H20 N2 O5 Neg 9.969254192 259.12993 3.016 L-gamma-Glutamyl-L-leucine 2 C11 H20 N2 O5 Pos 17.78255849 131.07591 4.724 L-gamma-Glutamyl-L-valine C10 H18 N2 O5 Pos 4.548075991 247.12881 3.066 L-Glutamic acid C5 H9 N O4 Pos 2.196966305 148.06044 3.396 L-Glutamic acid 2 C5 H9 N O4 Neg 4.683439881 146.04584 3.408 L-Glutamic acid 3 C5 H9 N O4 Pos 8.075311363 148.06046 0.829 L-Glutamic acid 4 C5 H9 N O4 Pos 17.3672201 148.06044 4.116 L-Histidine C6 H9 N3 O2 Pos 1.460655019 156.07671 4.416 L-Histidine 2 C6 H9 N3 O2 Neg 5.491991809 154.06216 4.414 L-Homocysteic acid C4 H9 N O5 S Neg 10.05499604 182.01286 4.115 L-Isoleucine C6 H13 N O2 Pos 5.115476659 132.10189 1.664 L-Isoleucyl-D-alanyl-L-arginyl-D-arginyl-L-histidyl-L-prolyl-L-tyrosyl-D-phenylalanyl-D-leucine C56 H85 N17 O11 Pos 27.68482889 586.83398 0.921 L-Methionine (R)-S-oxide C5 H11 N O3 S Neg 7.682419394 164.03868 3.911 L-Methionine sulfoxide C5 H11 N O3 S Pos 5.242776057 166.05326 3.906 L-Phenylalanine C9 H11 N O2 Pos 1.572446189 166.08622 1.807 L-Phenylalanine 2 C9 H11 N O2 Pos 3.57775095 166.08623 1.546 L-Phenylalanine 3 C9 H11 N O2 Pos 3.765522346 166.08625 0.448 L-Phenylalanine 4 C9 H11 N O2 Pos 4.205667562 166.08627 0.499 L-Phenylalanine 5 C9 H11 N O2 Pos 6.971846357 148.07564 0.47 L-Pyroglutamic acid C5 H7 N O3 Neg 13.40137454 128.03527 4.234 L-Serine C3 H7 N O3 Pos 2.230695753 106.04983 3.736 L-Serine 2 C3 H7 N O3 Neg 6.613874118 104.03526 3.755 L-Serine 3 C3 H7 N O3 Pos 20.11008673 106.04988 4.096 L-Threonic acid C4 H8 O5 Neg 5.423827979 135.02986 1.8 L-Threonic acid 2 C4 H8 O5 Neg 5.62716492 135.02984 1.49 L-Threonine C4 H9 N O3 Pos 2.027907842 120.06544 3.385 L-Threonine 2 C4 H10 N O3 Pos 4.197966454 121.07202 0.874 L-Threonine 3 C4 H9 N O3 Pos 5.538663673 120.06551 3.787 L-Tyrosine C9 H11 N O3 Pos 2.510227308 182.08119 3.011 L-Tyrosine 2 C9 H11 N O3 Pos 6.053957061 182.08113 2.683 L-Valine C5 H11 N O2 Pos 2.236192176 118.08623 3 L-Valine 2 C5 H11 N O2 Pos 3.388072888 118.08625 2.241 L-Valine 3 C5 H11 N O2 Pos 5.100249695 118.08624 2.021 L(-)-Carnitine C7 H15 N O3 Pos 2.775916021 162.11248 1.23 L(+)-Ornithine C5 H12 N2 O2 Pos 4.110971216 133.09717 5.113 Lactamide C3 H7 N O2 Pos 2.663587237 90.05487 3.024 Lactamide 2 C3 H7 N O2 Pos 20.98238612 90.05497 3.84 lactide C6 H8 O4 Pos 9.510368285 145.04958 5.143 lactide 2 C6 H8 O4 Neg 29.78495538 143.03496 3.81 Lanthionine ketimine C6 H7 N O4 S Neg 2.878934487 188.0023 0.729 Larazotide C32 H55 N9 O10 Pos 5.64804366 726.41092 1.784 laurilsulfate C12 H26 O4 S Neg 10.33296781 265.14785 0.538 LECITHIN C42 H80 N O8 P Pos 3.980602889 758.56873 0.553 Lemobiline C15 H17 N O2 Pos 11.23163825 244.1332 0.428 lentiginosine C8 H15 N O2 Pos 10.21732558 158.11757 0.482 Lepimectin A4 C41 H53 N O10 Pos 14.07701087 720.37677 1.78 Leu-Leu C12 H24 N2 O3 Pos 12.15081116 245.18584 0.559 leu-lys C12 H25 N3 O3 Pos 5.018757302 260.19683 3.435 Leucine C6 H13 N O2 Pos 2.402458468 132.10192 1.115 Levetiracetam C8 H14 N2 O2 Pos 16.26110617 171.11281 0.449 Levulinic acid C5 H8 O3 Neg 5.145958684 115.04001 0.493 Levulinic acid 2 C5 H8 O3 Neg 7.170164087 161.04551 3.277 Levulinic acid 3 C5 H8 O3 Neg 21.10253002 115.04001 0.544 Limaprost C22 H36 O5 Pos 13.14919625 381.2615 0.44 Linoleamide C18 H33 N O Pos 2.590330944 280.26351 0.412 Linoleamide 2 C18 H33 N O Pos 22.25500199 280.26344 0.513 Linolenelaidic acid C18 H30 O2 Neg 12.90863476 555.4421 0.401 LLY-507 C36 H42 N6 O Pos 6.642320312 597.33405 0.524 LT9970000 C14 H21 N O3 Pos 3.359716999 252.15943 0.452 LT9970000 2 C14 H21 N O3 Neg 4.295362741 250.14487 0.451 LU3453000 3 C4 H4 O2 Pos 4.230689042 85.02841 4.505 LT9970000 3 C4 H4 O2 Neg 5.401330368 143.03494 3.102 LU3453000 4 C4 H4 O2 Pos 58.92670971 85.02849 0.557 LU3562000 C8 H14 O2 Neg 4.970236169 187.09752 0.48 LW8000000 C8 H8 O5 Pos 7.280874576 185.04447 0.469 lys-thr C10 H21 N3 O4 Pos 17.57575137 124.58393 4.321 lysoPC a C28:0 C36 H74 N O7 P Neg 1.59173398 662.50848 1.788 lysoPC a C28:1 C36 H72 N O7 P Pos 12.04090302 662.50722 1.782 "lysophosphatidylethanolamine (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" C27 H44 N O7 P Pos 6.486064037 526.29269 1.2 Lysylvaline C11 H23 N3 O3 Pos 21.98767817 123.59423 3.508 Maleamic acid C4 H5 N O3 Neg 4.941048552 114.01962 0.783 Maleamic acid 2 C4 H5 N O3 Neg 8.114776079 114.0196 3.874 Maleic acid C4 H4 O4 Neg 4.151367509 115.00362 0.866 Maleic acid 2 C4 H4 O4 Neg 4.409863141 115.00363 0.535 malonamic acid C3 H5 N O3 Neg 6.480387525 102.01964 0.651 Malondialdehyde C3 H4 O2 Pos 13.18057181 73.02841 0.489 Maltol C6 H6 O3 Pos 8.567914666 127.03899 5.143 Mannose 6-phosphate C6 H13 O9 P Neg 5.499186864 259.02242 5.847 MECHLORETHAMINE OXIDE C5 H11 Cl2 N O Pos 7.441107427 172.03077 1.808 Medrogestone C23 H32 O2 Pos 9.397384321 341.24744 0.396 meglumine C7 H17 N O5 Neg 6.094826657 194.10339 0.662 Meglutol C6 H10 O5 Pos 4.576588614 325.11284 3.268 Meglutol 2 C6 H10 O5 Pos 6.045271412 163.06009 3.104 Melengestrol acetate C25 H32 O4 Pos 12.82408773 397.23441 0.414 Melengestrol acetate 2 C25 H32 O4 Neg 12.94893628 395.22038 0.394 Melilotoside A2 C36 H58 O9 Pos 9.748909562 635.41099 2.991 Menaquinone 9 C56 H80 O2 Neg 5.685238809 783.61198 2.609 meprobamate C9 H18 N2 O4 Pos 4.369426761 219.13393 4.799 meprobamate 2 C9 H18 N2 O4 Pos 5.71542899 219.13391 3.011 meprobamate 3 C9 H18 N2 O4 Pos 7.303214133 219.13391 2.6 meprobamate 4 C9 H18 N2 O4 Neg 18.39097122 217.11935 4.796 mercaptopurine C5 H4 N4 S Neg 2.132917468 151.00702 0.507 Mesaconic acid C5 H6 O4 Neg 6.989886427 129.01932 0.505 mesifurane C7 H10 O3 Neg 3.197093153 141.05569 0.476 met-glu C10 H18 N2 O5 S Pos 2.077081837 279.10083 3.091 methadone-d9 C21 H18 [2]H9 N O Neg 6.253536452 316.94786 2.677 metharbital C9 H14 N2 O3 Pos 21.89042708 199.10774 0.529 "Methyl (2E,4E,6S)-6-hydroxy-2,4-decadienoate" C11 H18 O3 Pos 7.873921865 199.13286 0.516 "Methyl (2E,4E)-2,4-decadienoate" C11 H18 O2 Pos 4.935225639 165.12738 0.475 "Methyl (E,E,Z)-2,4,6-Decatrienoate" C11 H16 O2 Pos 5.619044054 181.12234 0.459 methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate C17 H26 O5 Neg 3.428582354 309.17067 0.454 Methylmalonic acid C4 H6 O4 Neg 5.778875129 117.01924 0.551 Methylone C11 H13 N O3 Neg 4.845663749 206.08223 1.39 Methylphenobarbital C13 H14 N2 O3 Neg 5.508412114 245.09311 0.516 metixene C20 H23 N S Pos 9.994448745 310.16491 0.468 Mevalonic acid C6 H12 O4 Neg 9.922766453 147.06628 0.573 MFCD00025383 C6 H8 N2 O4 S2 Neg 6.47718721 234.98746 1.375 MFCD00041932 C6 H13 N O Pos 5.694616185 116.107 0.503 MFCD00059633 C14 H28 O3 Neg 3.544178614 243.19654 0.427 MFCD00079614 C6 H7 N O2 S Pos 3.394462443 158.02704 0.515 MFCD00093300 C11 H20 O3 Neg 16.53020404 199.13397 0.437 MFCD00135289 C44 H80 N O8 P Pos 3.565661142 782.56882 0.551 MFCD00153469 C12 H23 N O3 Pos 9.793718398 230.17505 0.446 MFCD00153866 C6 H9 N O4 Neg 3.554516633 158.04587 0.487 MFCD00270409 C21 H38 O4 Neg 6.621093202 353.2697 0.418 MFCD00272697 C12 H16 N2 O5 S Neg 6.520569506 299.06829 3.068 MFCD00800489 C16 H30 O Pos 1.701035744 256.26346 0.414 MFCD06798381 C21 H22 N2 O6 Neg 5.188987229 397.14046 0.499 MFCD08063737 C13 H16 O4 Neg 3.680942459 235.09755 0.471 MFCD12546417 C6 H6 O5 S Neg 5.471299955 188.98626 0.541 Miglitol C8 H17 N O5 Neg 2.157726012 206.10336 3.861 minaprine C17 H22 N4 O Neg 4.076895653 297.17072 0.453 MM11253 C28 H30 O2 S2 Pos 15.1597855 501.13562 1.805 MMDPPO C11 H13 N O3 Pos 2.256874395 208.09681 0.497 MMDPPO 2 C11 H13 N O3 Pos 5.201766882 208.0968 1.394 MRS1191 C31 H27 N O4 Neg 15.49017805 476.18298 0.475 MUGlcU C16 H16 O9 Neg 5.669650793 351.06955 3.455 muramic acid C9 H17 N O7 Neg 2.996719446 250.09309 3.861 muramic acid 2 C9 H17 N O7 Pos 7.494630941 252.10778 4.345 muramic acid 3 C9 H17 N O7 Pos 7.624545696 252.10756 3.858 Muscimol C4 H6 N2 O2 Pos 4.185995109 115.0502 0.788 Mycinamicin II C37 H61 N O13 Neg 3.068449438 726.41184 1.79 "N-({(1S,4S,6S)-4-[2-(4-Acetyl-1-piperazinyl)-2-oxoethyl]-6-isopropyl-3-methyl-2-cyclohexen-1-yl}methyl)-4-methoxybenzamide" C27 H39 N3 O4 Neg 5.333863584 514.28434 2.725 "N-({(1S,4S,6S)-4-[2-(4-Acetyl-1-piperazinyl)-2-oxoethyl]-6-isopropyl-3-methyl-2-cyclohexen-1-yl}methyl)-4-methoxybenzamide 2" C27 H39 N3 O4 Neg 5.341730664 514.28443 2.734 "N-({(1S,4S,6S)-4-[2-(4-Acetyl-1-piperazinyl)-2-oxoethyl]-6-isopropyl-3-methyl-2-cyclohexen-1-yl}methyl)-4-methoxybenzamide 3" C27 H39 N3 O4 Neg 8.386027757 514.28458 2.606 "N-({(1S,4S,6S)-4-[2-(4-Acetyl-1-piperazinyl)-2-oxoethyl]-6-isopropyl-3-methyl-2-cyclohexen-1-yl}methyl)-4-methoxybenzamide 4" C27 H39 N3 O4 Neg 11.60611894 514.28441 2.124 "N-(1-Methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl)alanine" C7 H11 N3 O3 Pos 4.033965 186.08733 4.542 "N-(1-Methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl)alanine 2" C7 H11 N3 O3 Neg 6.526499644 184.07274 1.801 "N-(1-Methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl)alanine 3" C7 H11 N3 O3 Pos 10.39603907 186.08734 1.805 N-(2-Amino-3-carboxypropanoyl)glutamine C9 H15 N3 O6 Pos 9.547576548 262.1033 3.381 N-(2-Cyanoethyl)-L-glutamine C8 H13 N3 O3 Pos 4.342094794 182.09239 4.32 N-(2-hydroxyhexadecanoyl)-4-hydroxysphinganine C34 H69 N O5 Neg 10.16550785 570.5155 1.791 "N-(3-Aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide" C12 H18 N2 O3 Pos 11.36229856 239.13903 0.487 N-(3-Carboxypropanoyl)-5-hydroxynorvaline C9 H15 N O6 Pos 12.59711953 234.09721 4.346 N-(3-carboxypropanoyl)-N-hydroxyputrescine C8 H16 N2 O4 Neg 9.289590022 203.10372 4.972 "N-(4-Heptanyl)-1,3-benzodioxole-5-carboxamide" C15 H21 N O3 Neg 2.551348295 262.14485 0.444 "N-(4-Heptanyl)-1,3-benzodioxole-5-carboxamide 2" C15 H21 N O3 Pos 9.361984134 264.15946 0.445 N-(Carboxymethyl)norleucine C8 H15 N O4 Neg 5.384152996 188.0928 0.589 N-(hexadecanoyl)-beta-D-galactosylsphingosine C40 H77 N O8 Pos 16.11439506 700.57205 0.533 N-(pentadecanoyl)sphinganine-1-phosphocholine C38 H79 N2 O6 P Neg 10.8992281 689.55908 1.805 "N-[(2S,3R,4E,6E)-1,3-Dihydroxy-4,6-pentadecadien-2-yl]docosanamide" C37 H71 N O3 Pos 11.77104049 578.54587 1.783 "N-[(2S,3R,4E,6R)-1,3,6-Trihydroxy-4-octadecen-2-yl]heptadecanamide" C35 H69 N O4 Neg 4.564506873 566.52085 1.79 "N-[(2S,3R,4E)-1-(beta-D-Glucopyranosyloxy)-3-hydroxy-4-tetradecen-2-yl]docosanamide" C42 H81 N O8 Pos 18.26632014 728.59854 1.798 "N-[(2S,3R,4E)-1-{[alpha-D-Galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxy-4-octadecen-2-yl]icosanamide" C68 H125 N O28 Neg 15.58523032 700.90898 3.209 "N-[(2S,3R,4E)-3-Hydroxy-4-octadecen-2-yl]hexacosanamide" C44 H87 N O2 Neg 6.92526547 660.66216 2.603 "N-[(2S,3R)-1,3-Dihydroxy-2-octadecanyl]-2-hydroxyheptacosanamide" C45 H91 N O4 Pos 22.5122013 710.70215 4.409 "N-[(2S,3R)-3-Hydroxy-2-octadecanyl]docosanamide" C40 H81 N O2 Pos 6.788757737 608.63314 1.775 "N-[(2S)-1-Amino-3,3-dimethyl-1-oxo-2-butanyl]-1-(2-phenylethyl)-1H-indazole-3-carboxamide" C22 H26 N4 O2 Neg 0.977542266 377.19693 0.412 N-[(2S)-2-Hydroxypropanoyl]methionine C8 H15 N O4 S Pos 10.21985043 204.06893 0.531 N-[(4-Methoxy-1-benzofuran-5-yl)carbonyl]glycine C12 H11 N O5 Neg 1.317574675 248.05401 2.689 N-[(4Z)-1-(beta-D-Galactopyranosyloxy)-3-hydroxy-4-octadecen-2-yl]tetradecanamide C38 H73 N O8 Pos 7.461939386 672.53611 1.78 N-[(9Z)-3-Hydroxy-9-hexadecenoyl]glycine C18 H33 N O4 Pos 11.65558104 328.24832 0.428 N-[(9Z)-3-Hydroxy-9-octadecenoyl]glycine C20 H37 N O4 Pos 10.48758191 356.2794 0.426 N-[1-Carboxy-3-(methylsulfinyl)propyl]glutamine C10 H18 N2 O6 S Neg 21.56143157 293.08148 4.233 N-[2-Hydroxy-4-(sulfooxy)phenyl]acetamide C8 H9 N O6 S Neg 9.300223623 246.00534 2.776 N-2-hydroxystearoylsphingosine C36 H71 N O4 Pos 6.936419292 582.54068 1.782 "N-acetyl-D,L-penicillamine" C7 H13 N O3 S Pos 3.460949691 192.06881 0.529 N-Acetyl-DL-glutamic acid C7 H11 N O5 Neg 4.049260756 188.05642 0.747 N-acetyl-L-2-aminoadipic acid C8 H13 N O5 Pos 3.926309826 204.08662 3.25 N-Acetyl-L-aspartic acid C6 H9 N O5 Pos 5.44788588 176.05537 0.795 N-Acetyl-L-glutamine C7 H12 N2 O4 Neg 2.213215814 187.0724 1.024 N-Acetyl-L-histidine C8 H11 N3 O3 Neg 13.96552324 196.07273 4.041 N-Acetyl-L-histidine 2 C8 H11 N3 O3 Pos 15.3182088 198.08732 4.327 N-Acetyl-L-leucine C8 H15 N O3 Neg 0.832235799 172.09789 1.817 N-Acetyl-L-leucine 2 C8 H15 N O3 Pos 2.856247837 174.11246 0.497 N-Acetyl-L-leucine 3 C8 H15 N O3 Neg 9.729499267 172.09789 1.698 N-Acetyl-L-leucine 4 C8 H15 N O3 Pos 15.69198653 174.11247 1.83 N-Acetyl-L-leucine 5 C7 H13 N O3 S Neg 3.517663037 190.05428 0.528 N-Acetyl-L-leucine 6 C7 H13 N O3 S Neg 21.16266674 190.05156 0.533 N-Acetyl-L-phenylalanine C11 H13 N O3 Neg 3.444502109 206.08217 0.497 N-Acetyl-S-allyl-L-cysteine C8 H13 N O3 S Pos 10.21985043 204.06891 0.531 N-Acetylalanine C5 H9 N O3 Neg 5.022768926 130.05095 0.557 N-Acetylaspartic acid C6 H9 N O5 Neg 6.63226774 174.04075 0.796 N-Acetylglucosaminitol C8 H17 N O6 Pos 5.706377077 224.11283 3.827 N-Acetylglucosaminitol 2 C8 H17 N O6 Neg 5.828950989 222.09829 4.116 N-Acetylglucosaminitol 3 C8 H17 N O6 Pos 6.213932052 224.11286 3.667 N-Acetylglucosaminitol 4 C7 H14 N2 O3 Pos 6.641169142 175.10774 3.434 N-Acetylglucosaminitol 5 C7 H14 N2 O3 Neg 15.06627341 173.09312 5.119 N-Acetylvaline C7 H13 N O3 Pos 2.827145348 160.09683 0.508 N-Aceyl-L-tyrosine C11 H13 N O4 Pos 23.71006871 224.09169 0.552 N-Benzylformamide C8 H9 N O Pos 4.904825566 136.07569 2.685 N-butyryl-L-Homocysteine thiolactone C8 H13 N O2 S Pos 4.988801772 188.07394 0.509 N-docosanoylsphingosine-1-phosphate C40 H80 N O6 P Neg 14.05899852 700.56009 2.592 N-Ethylglycine C4 H9 N O2 Pos 2.889458337 104.07061 3.012 N-Glycosyl-L-asparagine C10 H18 N2 O8 Pos 3.276995008 295.11362 4.755 N-Glycosyl-L-asparagine 2 C10 H18 N2 O8 Pos 9.325281244 295.11349 4.155 n-Hexanamide C6 H13 N O Pos 25.62556048 116.10699 0.728 N-icosanoylsphingosine 1-phosphate C38 H76 N O6 P Neg 6.15594713 672.53734 1.783 N-Methylglutamate C6 H11 N O4 Pos 29.51666237 162.07602 0.666 N-Methylisopelletierine C9 H17 N O Pos 7.577852791 156.13831 0.47 N-methylproline C6 H11 N O2 Pos 8.679269761 130.08626 4.196 N-methylsulfonyl-6-(2-propargyloxyphenyl)hexanamide C16 H21 N O4 S Pos 9.526051856 324.1289 3.635 N-NITROSOMETHYLVINYLAMINE C3 H6 N2 O Pos 3.85617995 87.05532 3.868 N-nonadecanoylsphingosine-1-phosphocholine C42 H85 N2 O6 P Neg 17.19988793 743.60588 2.602 N-nonanoyl-L-Homoserine lactone C13 H23 N O3 Neg 5.959287857 240.16055 0.447 N-nonanoyl-L-Homoserine lactone 2 C13 H23 N O3 Pos 6.295734978 242.17506 0.447 N-Nonanoylglycine C11 H21 N O3 Pos 4.060247573 216.15941 0.444 N-Nonanoylglycine 2 C11 H21 N O3 Pos 10.10779726 198.14883 0.496 N-Palmitoyl-L-histidine C22 H39 N3 O3 Pos 13.43100987 394.3063 0.469 N-pentadecanoylsphingosine-1-phosphocholine C38 H77 N2 O6 P Pos 5.728399467 689.55895 0.581 N-pentadecanoylsphingosine-1-phosphocholine 2 C38 H77 N2 O6 P Pos 11.28236066 689.55896 0.926 N-Phenyl-beta-D-glucopyranosylamine C12 H17 N O5 Pos 8.035408665 273.14456 4.587 N-STEAROYLSPHINGOMYELIN C41 H83 N2 O6 P Pos 27.65314355 731.6063 0.574 N-Succinyl-L-diaminopimelic acid C11 H18 N2 O7 Pos 6.481275778 291.11868 4.25 N-Succinyl-L-diaminopimelic acid 2 C11 H18 N2 O7 Pos 19.34248996 291.11871 4.527 N-Undecanoylglycine C13 H25 N O3 Pos 4.707481552 226.18014 0.471 N-Undecanoylglycine 2 C13 H25 N O3 Neg 9.066535164 242.1762 0.471 N-_-Acetyl-L-asparagine C6 H10 N2 O4 Neg 1.229160012 173.05674 4.158 "N,N-Diethylethanolamine" C6 H15 N O Pos 8.880214427 118.12265 0.569 "N,N-Dihydroxy-L-valine" C5 H11 N O4 Pos 15.64137995 150.0761 3.859 "N,N-dimethylarginine" C8 H18 N4 O2 Pos 4.190326369 203.15026 3.891 "N,N-Dimethylglycine" C4 H9 N O2 Pos 5.155372875 104.0706 2.745 N.pi.-Methyl-L-histidine C7 H11 N3 O2 Neg 9.450067663 168.07784 4.37 N(alpha)-gamma-L-glutamylhistamine C10 H16 N4 O3 Pos 7.82493765 241.12949 4.818 N~2~-(1-Carboxyethyl)-N~5~-(diaminomethylene)ornithine C9 H18 N4 O4 Pos 7.375766055 247.14004 3.007 N~2~-(1-Carboxyethyl)-N~5~-(diaminomethylene)ornithine 2 C9 H18 N4 O4 Neg 7.399196062 245.12549 4.866 N~2~-Acetyl-L-ornithine C7 H14 N2 O3 Pos 1.917982881 175.10773 3.289 "N~6~,N~6~-Dimethyllysine" C8 H18 N2 O2 Pos 4.121283072 175.14413 4.051 N1-(4-pyridyl)-2-(benzoylamino)benzamide C19 H15 N3 O2 Pos 7.593136526 318.12951 4.044 N2-Succinyl-L-glutamic acid 5-semialdehyde C9 H13 N O6 Pos 8.335420168 232.08156 4.115 N5-(1-Iminoethyl)-L-ornithine C7 H15 N3 O2 Pos 23.29689794 174.12383 0.564 N6-(1-CARBOXYETHYL)-L-LYSINE C9 H18 N2 O4 Neg 6.885254058 217.11935 4.949 N6-(1-CARBOXYETHYL)-L-LYSINE 2 C9 H18 N2 O4 Neg 8.21914875 217.11935 5.114 N6-Acetyl-L-lysine C8 H16 N2 O3 Pos 0.796961669 189.12343 4.589 N6-Acetyl-L-lysine 2 C8 H16 N2 O3 Pos 3.101821564 189.12338 3.24 N6-Acetyl-L-lysine 3 C8 H16 N2 O3 Pos 13.72819206 189.12339 5.142 N6-METHYLLYSINE C7 H16 N2 O2 Pos 5.402536024 161.12844 4.196 "N6,N6,N6-Trimethyl-L-lysine" C9 H20 N2 O2 Pos 6.202982296 189.15977 4.046 nebrosteroid M C29 H50 O3 Pos 8.643853617 447.38325 0.395 Nefazodone C25 H32 Cl N5 O2 Pos 8.620604887 470.24091 0.704 Nemadectin C36 H52 O8 Neg 24.11525452 611.36412 3.183 neuraminic acid C9 H17 N O8 Neg 2.264301565 266.08804 4.116 Nicotinamide C6 H6 N2 O Pos 2.235346274 123.0553 0.646 Nicotinuric acid C8 H8 N2 O3 Pos 9.800411163 181.06068 0.511 Nitrosoguvacoline C7 H10 N2 O3 Pos 3.475614518 171.07642 3.723 Nopaline C11 H20 N4 O6 Pos 6.615725003 305.14564 4.28 NP-014287 C18 H32 O3 Pos 10.304015 279.2319 0.434 NP-022233 C41 H62 O13 Pos 7.942947729 785.41394 0.684 NPPB C16 H16 N2 O4 Pos 16.81805614 333.14454 0.504 NPYR C4 H8 N2 O Pos 1.417128458 84.04439 3.732 NSC 92778 C10 H11 N O3 Neg 3.29102613 192.06656 0.5 nylon cyclic dimer C12 H22 N2 O2 Pos 29.02440315 227.1754 0.459 O-(3-Carboxypropanoyl)homoserine C8 H13 N O6 Pos 5.875126881 220.0816 4.584 O-(3-Carboxypropanoyl)homoserine 2 C8 H13 N O6 Pos 14.36875764 220.08162 4.286 O-(Carbamoylamino)homoserine C5 H11 N3 O4 Pos 22.95146171 89.54496 4.914 "O-(Hydroxy{(2R)-2-[(6Z,9Z,12Z,15Z)-6,9,12,15-octadecatetraenoyloxy]-3-[(9Z)-9-tetradecenoyloxy]propoxy}phosphoryl)-L-serine" C38 H64 N O10 P Neg 8.912486547 724.4146 1.79 O-(Hydroxy{(2R)-2-hydroxy-3-[(2-methoxyicosyl)oxy]propoxy}phosphoryl)-L-serine C27 H56 N O9 P Neg 5.172886679 568.36176 1.116 O-(Hydroxy{(2R)-2-hydroxy-3-[(2-methoxynonadecyl)oxy]propoxy}phosphoryl)-L-serine C26 H54 N O9 P Neg 2.834519914 554.34654 0.903 O-(Hydroxy{(2R)-2-hydroxy-3-[(2-methoxyoctadecyl)oxy]propoxy}phosphoryl)-L-serine C25 H52 N O9 P Neg 4.348020312 540.33034 1.205 O-(Hydroxy{(2R)-2-hydroxy-3-[(2-methoxyoctadecyl)oxy]propoxy}phosphoryl)-L-serine 2 C25 H52 N O9 P Neg 7.308065129 540.33044 0.95 O-[{(2R)-2-(Dodecanoyloxy)-3-[(9Z)-9-hexadecenoyloxy]propoxy}(hydroxy)phosphoryl]-L-serine C34 H64 N O10 P Pos 23.74287638 678.43439 0.562 O-{Hydroxy[(2R)-2-(pentadecanoyloxy)-3-(tetradecanoyloxy)propoxy]phosphoryl}-L-serine C35 H68 N O10 P Pos 17.47111529 694.46511 0.561 "O-{Hydroxy[(2R)-2-hydroxy-3-{[(7Z,21Z)-2-methoxy-7,21-octacosadien-1-yl]oxy}propoxy]phosphoryl}-L-serine" C35 H68 N O9 P Pos 6.151678394 678.47016 0.559 O-Acetyl-DL-serine C5 H9 N O4 Neg 12.17869268 146.04585 0.845 octenedioic acid C8 H12 O4 Neg 3.310552281 171.06628 0.512 Octyl-2KG C13 H22 O5 Neg 5.312758544 257.13948 0.475 Oleamide C18 H35 N O Pos 2.431383041 282.27889 0.41 Oleic acid C18 H34 O2 Neg 12.4982014 281.2485 0.403 Ornithine C5 H12 N2 O2 Pos 2.018323339 133.09709 4.554 Ornithine 2 C5 H12 N2 O2 Neg 2.482934969 131.08256 4.547 Ornithine 3 C5 H12 N2 O2 Neg 5.710259393 131.08254 3.904 Ornithine 4 C5 H12 N2 O2 Neg 11.20260986 131.08256 4.337 Orthanilic acid C6 H7 N O3 S Pos 14.08798572 174.02195 0.466 Oryzaemate C10 H9 N O3 S Pos 1.364286489 224.03762 0.491 oxazolidinone C3 H5 N O2 Pos 4.338153615 88.03929 3.604 oxazolidinone 2 C3 H5 N O2 Pos 5.538663673 120.06556 3.749 oxazolidinone 3 C3 H5 N O2 Pos 5.967212538 88.03934 3.87 Ozagrel C13 H12 N2 O2 Pos 13.60009911 229.09717 0.517 p-Cresylsulfate C7 H8 O4 S Neg 27.98717145 187.00698 0.553 p-Toluenesulfonic acid C7 H8 O3 S Neg 10.99938556 171.01213 0.944 Paeonoside C15 H20 O8 Neg 7.982471844 327.10859 3.41 Palmitamide C16 H33 N O Pos 1.701035744 256.26349 0.413 Palmitelaidic acid C16 H30 O2 Neg 13.93485031 253.21727 0.427 Palmitic Acid C16 H32 O2 Neg 8.590519723 255.23293 0.406 Palmitoyl sphingomyelin C39 H79 N2 O6 P Pos 12.94149641 703.57509 0.578 Palmitoyl sphingomyelin 2 C39 H79 N2 O6 P Pos 14.1935712 703.57477 0.93 Pantothenic acid C9 H17 N O5 Neg 3.638142768 218.10333 0.593 penicisteroid F C30 H50 O7 Pos 9.599151537 523.35883 1.14 Pentadecanedioic acid C15 H28 O4 Neg 5.637999073 271.1915 0.431 Pentahomoserine C5 H11 N O3 Pos 1.917982881 175.10772 3.288 pentobarbital C11 H18 N2 O3 Pos 3.649355497 114.07317 5.122 Perchloric acid H Cl O4 Neg 9.412228513 98.94903 0.5 Perfluoro-1-octanesulfonic acid (PFOS) C8 H F17 O3 S Neg 7.556519441 498.93042 0.451 PESTALOTIN C11 H18 O4 Neg 4.08075625 213.11321 0.469 Petromyzonol C24 H42 O4 Neg 8.403279981 393.30097 0.413 PF-6274484 C18 H14 Cl F N4 O2 Neg 6.350397462 371.07156 3.735 Phenobarbital C12 H12 N2 O3 Pos 2.441459568 233.09204 0.523 Phenobarbital 2 C12 H12 N2 O3 Neg 6.94479526 231.07748 0.52 Phenol C6 H6 O Neg 1.226225386 93.03446 0.575 Phloionolic acid C18 H36 O5 Neg 7.973526483 331.24908 0.487 phosphatidylserine O-18:0/0:0 C24 H50 N O8 P Neg 4.966783996 510.31586 0.526 Phthalic acid C8 H6 O4 Pos 2.70758964 167.03387 0.469 Physovenine C14 H18 N2 O3 Pos 23.28291912 263.13894 0.678 Pidotimod C9 H12 N2 O4 S Neg 6.175032538 243.04209 5.049 pimethixene C19 H19 N S Pos 6.320504189 294.12955 4.147 Pipecolic acid C6 H11 N O2 Pos 3.671751843 130.08628 3.01 Pipecolic acid 2 C6 H11 N O2 Pos 16.66498347 130.08625 0.737 Pipecolic acid 3 C6 H11 N O2 Pos 21.75206343 147.11281 4.873 Piperidine C5 H11 N Pos 0.4235228 86.09643 1.8 Piperidine 2 C5 H11 N Pos 2.349119246 86.09643 1.327 Piperidine 3 C5 H11 N Pos 2.956845334 86.09644 1.674 Piperidine 4 C5 H11 N Pos 8.880214427 118.12257 0.57 Piperidione C9 H15 N O2 Pos 6.4351733 170.11755 0.531 Piracetam C6 H10 N2 O2 Pos 5.624646888 143.08148 0.491 Pivagabine C9 H17 N O3 Pos 4.022950397 188.12809 0.478 pladienolide B C30 H48 O8 Neg 7.504363029 535.32784 0.474 plastoquinol-9 C53 H82 O2 Neg 28.95685717 749.6185 2.605 Platelet-activating factor C26 H54 N O7 P Pos 6.276805956 524.37074 0.831 POSACONAZOLE-D5 C37 H37 D5 F2 N8 O4 Neg 5.424901672 704.35687 1.796 PP121 C17 H17 N7 Pos 5.702588526 320.16046 3.537 "Pregnane-3,3-diol" C21 H36 O2 Neg 5.036564443 319.26423 0.417 pregnenolone acetate C23 H34 O3 Pos 14.35977902 359.25738 0.459 prohydrojasmon C15 H26 O3 Neg 1.965500147 253.18089 0.424 Proline C5 H9 N O2 Pos 1.381207295 116.0706 3.083 Proline 2 C5 H9 N O2 Pos 1.7727138 116.07057 2.706 Proline 3 C5 H9 N O2 Pos 2.446848913 116.07056 3.011 Proline 4 C5 H9 N O2 Pos 4.224971032 116.07061 5.123 Proline 5 C5 H9 N O2 Pos 4.539441195 116.07062 4.346 Proline 6 C5 H9 N O2 Pos 4.543477838 116.07061 4.346 Prolylleucine C11 H20 N2 O3 Pos 5.325129702 229.15464 0.575 Prolylleucine 2 C11 H20 N2 O3 Pos 5.325129702 229.15462 0.575 Prolylleucine 3 C11 H20 N2 O3 Pos 10.7388645 229.15466 0.665 Propionic acid C3 H6 O2 Neg 3.970323742 73.02947 0.551 propionylcarnitine C10 H19 N O4 Neg 7.854156372 216.12412 0.509 propionylcarnitine 2 C10 H19 N O4 Pos 26.6142682 218.13865 0.579 Prostaglandin G2 C20 H32 O6 Pos 5.806781383 369.22473 0.494 Pseudoconhydrine C8 H17 N O Pos 2.158020955 144.1383 0.444 Pumiliotoxin 251D C16 H29 N O Pos 7.607454329 252.2323 0.417 Purine C5 H4 N4 Neg 3.985517181 119.03493 0.779 Purine 2 C5 H4 N4 Neg 9.412997273 119.03494 0.86 Pyrazinemethanethiol C5 H6 N2 S Neg 5.637529388 125.01785 3.634 Pyridoxal C8 H9 N O3 Pos 3.197486287 168.06553 3.27 PYRIDOXAMINE C8 H12 N2 O2 Pos 6.440513896 169.09714 0.466 Pyrogallol C6 H6 O3 Pos 12.69586661 127.03897 3.105 Pyrone C5 H4 O2 Pos 2.639180637 97.02842 3.268 Pyrone 2 C5 H4 O2 Pos 10.19941782 97.02841 4.051 Pyrone 3 C5 H4 O2 Pos 11.59750429 97.02842 5.146 Pyrone 4 C5 H4 O2 Pos 11.70352295 97.02841 3.107 Pyruvic acid C3 H4 O3 Neg 3.087802112 87.00873 0.731 Pyruvic acid 2 C3 H4 O3 Neg 4.476997431 87.00876 0.572 Pyruvic acid 3 C3 H4 O3 Neg 9.116880256 87.00871 3.099 Pyruvic acid 4 C3 H4 O3 Neg 10.29351313 87.00872 3.276 Queen Bee Acid C10 H18 O3 Neg 4.479789684 185.11829 0.443 quinbolone C24 H32 O2 Pos 4.058585058 353.24743 0.524 quinol sulfate C6 H6 O5 S Neg 3.981394005 188.98632 0.817 quinol sulfate 2 C6 H6 O5 S Neg 9.179437357 188.9863 0.571 RC8815000 C30 H45 Cl O6 Pos 13.89985292 537.29636 0.969 Refametinib C19 H20 F3 I N2 O5 S Neg 29.26271479 571.00027 3.03 Rehmaionoside C C19 H32 O8 Neg 4.19700605 387.20243 0.44 Retinyl acetate C22 H32 O2 Neg 13.50809756 327.23284 0.401 RG3715000 C20 H38 O2 Neg 14.41134503 309.27987 0.4 RH3422500 C12 H22 O2 Neg 21.17075276 257.17584 0.447 ribulose 5-phosphate C5 H11 O8 P Neg 11.49382799 229.01189 4.75 ricinelaidic acid C18 H34 O3 Neg 5.989205715 297.24348 0.417 RLH C18 H32 N8 O4 Pos 6.55871394 408.2353 3.536 RN9730000 C16 H30 O2 Pos 3.792155765 255.23185 0.423 Ruspolinone C14 H19 N O3 Pos 12.98179735 250.14388 0.523 S-[(1Z)-N-Hydroxy-8-(methylsulfanyl)octanimidoyl]cysteine C12 H24 N2 O3 S2 Pos 13.79518649 309.13082 0.507 S-Methyl-L-Cysteine-S-oxide C4 H9 N O3 S Neg 4.115891545 150.023 4.523 S-Sulfocysteine C3 H7 N O5 S2 Pos 8.720820563 201.98383 3.074 S-Sulfocysteine 2 C3 H7 N O5 S2 Neg 9.021497453 199.96925 3.095 "s-Triazolo[4,3-a]pyridin-3-ol" C6 H5 N3 O Pos 5.01437794 153.07722 3.394 saccharopine C11 H20 N2 O6 Pos 4.324199292 277.13939 5.139 saccharopine 2 C11 H20 N2 O6 Pos 12.69358595 277.13939 5.499 saccharopine 3 C11 H20 N2 O6 Pos 43.60317308 277.13938 5.007 Salbutamol C13 H21 N O3 Neg 5.806589 238.14487 0.452 Salicylaldoxime C7 H7 N O2 Pos 3.14377066 138.05495 0.458 salicylamide C7 H7 N O2 Pos 4.159892634 138.0549 3.009 Salicylic acid C7 H6 O3 Neg 5.981754958 197.04555 0.463 Santene C9 H14 Pos 7.868265854 245.22618 0.411 SBHA C8 H16 N2 O4 Pos 4.429224394 205.11828 4.972 SBHA 2 C8 H16 N2 O4 Pos 9.508091706 205.11827 3.766 Sebacic acid C10 H18 O4 Neg 2.877876559 201.11325 0.515 Sebacic acid 2 C10 H18 O4 Neg 5.389835635 201.11321 0.467 Selsun S Se Pos 5.192588912 112.8957 1.786 ser-arg C9 H19 N5 O4 Pos 3.929612229 131.57916 4.494 ser-gln C8 H15 N3 O5 Pos 6.249156152 234.10843 3.5 ser-gln 2 C8 H15 N3 O5 Pos 21.39978889 234.10804 3.859 ser-gln 3 C8 H15 N3 O5 Neg 29.13835628 232.09386 3.86 Ser-Ser C6 H12 N2 O5 Pos 3.033987428 193.0819 3.768 Ser-Ser 2 C6 H12 N2 O5 Neg 6.269931973 191.06731 3.77 Serotonin C10 H12 N2 O Pos 1.547106452 177.10225 0.661 Seryl-4-hydroxyproline C8 H14 N2 O5 Neg 6.423559612 217.08295 3.46 SI-2 C15 H15 N5 Pos 6.505319838 266.13884 0.488 snvp C10 H18 N2 O4 S Pos 9.397110797 263.10603 0.534 Solasodine C27 H43 N O2 Pos 13.35018666 414.33664 0.388 Sphingosine (d12:1) C12 H25 N O2 Pos 6.328817832 216.19579 0.478 Sphingosine (d18:1) Alkyne C18 H33 N O2 Pos 6.063396847 296.25845 0.418 spinacine C7 H9 N3 O2 Pos 1.763628023 168.07678 4.509 Spinosyn D C42 H67 N O10 Neg 5.058393849 744.47235 1.786 Stearic acid C18 H36 O2 Neg 15.42451293 283.26417 0.402 Suberic acid C8 H14 O4 Neg 4.763786602 173.08188 0.491 Succinic anhydride C4 H4 O3 Neg 15.403364 159.02988 0.557 Succinyl proline C9 H13 N O5 Pos 13.40368827 216.08666 3.858 Succinyl proline 2 C9 H13 N O5 Pos 21.94323622 216.08668 4.335 Sulfathiazole C9 H9 N3 O2 S2 Pos 83.60595135 511.03477 3.104 sulfobacin B C32 H65 N O5 S Pos 7.756986846 558.45996 0.399 sulfobacin B 2 C32 H65 N O5 S Neg 13.58103136 556.44555 0.4 Sulfosalicylic Acid C7 H6 O6 S Neg 2.488174416 216.98121 0.724 Sulfuric acid H2 O4 S Neg 4.038472965 96.96004 3.832 Sulfuric acid 2 H2 O4 S Neg 4.296390697 96.95999 4.592 Sulfuric acid 3 H2 O4 S Neg 7.228687091 96.96002 4.961 Sulfuric acid 4 H2 O4 S Neg 56.50168131 96.96008 4.29 Taurine C2 H7 N O3 S Pos 1.015560721 126.02196 3.321 Taurine 2 C2 H7 N O3 S Pos 1.84789804 126.02196 4.373 Taurine 3 C2 H7 N O3 S Pos 2.246114379 126.02194 3.531 Taurine 4 C2 H7 N O3 S Pos 4.92160538 126.0219 3.2 Taurine 5 C2 H7 N O3 S Neg 5.026146676 124.00731 3.213 Taurine 6 C2 H7 N O3 S Neg 11.85528425 124.00733 3.543 Taurine 7 C2 H7 N O3 S Neg 15.48656742 124.00733 4.316 Taurine 8 C2 H7 N O3 S Neg 27.92942567 124.00733 3.328 Taurochenodeoxycholic Acid (sodium salt) C26 H45 N O6 S Neg 4.558328958 498.28957 1.501 Taurocholic acid C26 H45 N O7 S Pos 8.242238635 538.28076 2.109 Taurodeoxycholic acid C26 H45 N O6 S Neg 8.559677033 498.28958 1.609 taurolithocholic acid sulfate C26 H45 N O8 S2 Pos 63.18171111 564.26617 1.162 TBBZ C7 H2 Br4 N2 Neg 3.595258798 428.68436 1.789 Tedatioxetine C18 H21 N S Neg 4.131572739 282.1348 0.43 Tegaserod C16 H23 N5 O Pos 3.165890614 302.19609 0.49 TEMPOL-H C9 H19 N O2 Pos 2.725289549 174.1488 0.537 "Tetrahydro-2,5-furan-diacetic acid" C8 H12 O5 Neg 25.81135219 187.06117 0.536 Tetrahydrofuran C4 H8 O Neg 4.739585049 131.0713 0.493 Tetrahydrouridine C9 H16 N2 O6 Pos 4.245725544 249.10812 3.996 Tetrahydrouridine 2 C9 H16 N2 O6 Pos 5.473566168 249.10812 3.903 Tetrahydrouridine 3 C9 H16 N2 O6 Neg 8.096681063 247.09353 3.907 tetramethyl Nordihydroguaiaretic Acid C22 H30 O4 Pos 10.984778 359.21942 0.423 Tetraneurin A C17 H22 O6 Pos 9.773724036 323.14627 0.418 THIAMINE PHOSPHORIC ACID ESTER C12 H17 N4 O4 P S Pos 12.19132383 173.04269 4.686 Thiosulfic acid H2 O3 S2 Neg 14.9928585 112.93722 3.022 thr-arg C10 H21 N5 O4 Neg 10.48918005 274.1521 4.306 thr-arg 2 C10 H21 N5 O4 Pos 21.39701043 138.58701 4.314 Threonine C4 H9 N O3 Neg 4.68704172 118.05093 3.393 Threonylglutamine C9 H17 N3 O5 Pos 2.311551202 248.12407 3.531 Threonylglutamine 2 C9 H17 N3 O5 Neg 4.605518348 246.10953 4.802 Thymidine C10 H14 N2 O5 Neg 5.263809528 241.08297 0.778 Thymine C5 H6 N2 O2 Pos 2.670675126 127.05022 0.78 Tiglylcarnitine C12 H21 N O4 Pos 6.263414695 244.15433 0.489 Tiglylcarnitine 2 C12 H21 N O4 Neg 8.872496894 242.13981 0.526 Timonacic C4 H7 N O2 S Pos 4.065727639 134.02704 0.509 Tocopherol C29 H50 O2 Pos 12.44110896 431.38868 0.396 TOFA C19 H32 O4 Neg 26.40061464 323.22281 0.427 tp C22 H32 O3 Neg 6.665740284 343.22773 0.414 Trametinib-13C-d3 C25 [13]C H20 D3 F I N5 O4 Neg 4.219572021 618.09869 3.11 trans-2-Tetradecenoylcarnitine C21 H39 N O4 Pos 5.179680921 370.29516 0.415 trans-3-Indoleacrylic acid C11 H9 N O2 Pos 3.590272018 205.09715 1.752 trans-3-Indoleacrylic acid 2 C11 H9 N O2 Pos 4.507618246 205.09711 1.528 trans-4-Hydroxy-L-proline C5 H9 N O3 Pos 2.964777722 132.0655 3.454 trans-4-Hydroxy-L-proline 2 C5 H9 N O3 Pos 9.202273531 132.06549 3.359 Traumatic Acid C12 H20 O4 Neg 4.103649594 227.12888 0.456 Traumatin C12 H20 O3 Pos 3.044662134 254.17507 0.446 Tricine C6 H13 N O5 Pos 5.849221582 381.15039 3.955 Triethylamine C6 H15 N Pos 15.74506545 102.12772 0.492 Trifluoroacetic acid C2 H F3 O2 Neg 5.3825256 112.98553 0.73 Trifluoroacetic acid 2 C2 H F3 O2 Neg 5.729994014 112.98556 2.997 Trigonelline C7 H7 N O2 Pos 3.07519577 160.03451 3.009 trimethadione C6 H9 N O3 Neg 15.37032293 142.05092 0.539 Tulipalin A C5 H6 O2 Pos 1.381207295 116.0706 3.092 Tulipalin A 2 C5 H6 O2 Pos 2.55241223 99.04401 3.284 Tyrosine C9H11NO3 Neg 6.085807408 180.06661 3.033 Undecanedioic acid C11 H20 O4 Neg 5.581914861 215.12886 0.464 Uracil C4 H4 N2 O2 Pos 1.303964048 113.03456 0.763 Uracil 2 C4 H4 N2 O2 Neg 8.111067263 111.01997 0.759 Uracil 3 C4 H4 N2 O2 Pos 18.40098102 113.03452 1.196 Uric acid C5 H4 N4 O3 Pos 1.534723322 169.03563 3.036 Uric acid 2 C5 H4 N4 O3 Pos 1.644656242 169.03561 3.037 Uric acid 3 C5 H4 N4 O3 Neg 3.011474184 167.02096 3.034 Uridine monophosphate C9 H13 N2 O9 P Neg 8.315814286 323.0285 4.835 Urocanic acid C6 H6 N2 O2 Pos 3.000891334 139.05022 0.8 val-arg C11 H23 N5 O3 Pos 5.979214242 137.59734 3.659 Vanillic acid 4-sulfate C8 H8 O7 S Neg 6.031513679 246.99175 0.732 Vanillin C8 H8 O3 Neg 3.264949824 151.04004 0.473 Vanillyl alcohol C8 H10 O3 Neg 3.758093791 213.07686 0.452 Varanic acid C26 H44 O5 Neg 11.38282688 435.31168 0.417 Vigabatrin C6 H11 N O2 Pos 7.371966174 112.07568 0.458 Vinbarbital C11 H16 N2 O3 Pos 9.404938585 471.21829 5.14 Vitamin C C6 H8 O6 Pos 3.098683387 177.03936 3.493 Vitamin C 2 C6 H8 O6 Neg 5.41865346 175.02474 0.788 VS1150000 C18 H34 O4 Neg 3.649703284 313.23843 0.436 vuf10460 C15 H19 N5 Pos 16.80052969 270.17 0.486 Xanthine C5 H4 N4 O2 Pos 2.621914497 153.04069 1.385 Xanthine 2 C5 H4 N4 O2 Neg 5.386137145 151.02608 1.39 xestoaminol B C14 H27 N O Pos 17.00143228 226.21666 0.419 Xylenesulfonate C8 H10 O3 S Neg 25.84736174 185.02779 0.885 YQ2978400 C13 H24 O2 Neg 5.637999073 271.1915 0.435 YQ3683000 C11 H18 O2 Neg 4.103649594 227.12886 0.457 YV8195000 C5 H9 N Pos 1.228867813 84.08079 4.438 Zalcitabine C9 H13 N3 O3 Pos 7.015931481 212.10297 4.192 Zalcitabine 2 C9 H13 N3 O3 Pos 9.506892592 212.10463 3.662 Zebularine C9 H12 N2 O5 Neg 5.987217838 227.06734 0.878 zoapatanol C20 H34 O4 Pos 11.96261641 339.25178 0.424 "_,_-Trehalose" C12 H22 O11 Neg 9.302311286 341.10881 4.494 _-L-Glutamyl-L-glutamic acid C10 H16 N2 O7 Pos 3.753849267 277.10304 3.848 METABOLITES_END #END