#METABOLOMICS WORKBENCH ZhangZhiwen_20250303_183539 DATATRACK_ID:5694 STUDY_ID:ST003817 ANALYSIS_ID:AN006276 PROJECT_ID:PR002388 VERSION 1 CREATED_ON March 28, 2025, 4:47 am #PROJECT PR:PROJECT_TITLE Irisin promotes bone tissue repair and intestinal protection in osteoporotic PR:PROJECT_TITLE mice PR:PROJECT_SUMMARY In this study, we constructed a mouse model of osteoporosis by performing PR:PROJECT_SUMMARY ovariectomies and administering irisin injections. The impact of ovariectomy was PR:PROJECT_SUMMARY assessed based on changes in body and uterine weights. Bone microstructure PR:PROJECT_SUMMARY analysis, HE staining, MASSON staining, and Goldner staining were employed to PR:PROJECT_SUMMARY observe alterations in bone structure. Post-irisin injection, mice showed PR:PROJECT_SUMMARY recovery in weight and restoration of bone structure, including the formation of PR:PROJECT_SUMMARY new bone. The presence of bone-forming factors Alkaline phosphatase (ALP), Bone PR:PROJECT_SUMMARY Gla Protein (BGP), bone resorption factors (CTX-1, TRACP-5b), and a bone PR:PROJECT_SUMMARY protective protein Osteoprotegerin (OPG) indicated that irisin could promote PR:PROJECT_SUMMARY bone cell growth in bone tissue. Additionally, HE staining and PR:PROJECT_SUMMARY immunohistochemical analysis on intestinal sections revealed that irisin PR:PROJECT_SUMMARY restored the mucosal barrier of the intestinal wall and alleviated enlargement PR:PROJECT_SUMMARY of intestinal epidermal cells. Analysis of IL-1β, IL-6, and TNF-α levels PR:PROJECT_SUMMARY demonstrated irisin's role in reducing inflammation. Furthermore, sequencing and PR:PROJECT_SUMMARY analysis of intestinal flora 16S microbial sequencing and blood metabolome in PR:PROJECT_SUMMARY mice revealed that irisin mitigated the dysbiosis caused by osteoporosis and PR:PROJECT_SUMMARY promoted flora growth, while enrichment analysis showed that irisin induced PR:PROJECT_SUMMARY changes in basal metabolic levels. This study highlights the therapeutic PR:PROJECT_SUMMARY potential of irisin in treating osteoporosis and its beneficial effects on the PR:PROJECT_SUMMARY intestinal barrier and flora, suggesting that irisin enhances intestinal PR:PROJECT_SUMMARY protection to foster bone tissue repair. PR:INSTITUTE Huizhou Central People's Hospital PR:DEPARTMENT Department of Traumatology and Orthopaedic Surgery, Orthopaedic Institute PR:LAST_NAME Zhang PR:FIRST_NAME Zhiwen PR:ADDRESS No. 41, Eling North Road, Huicheng District, Huizhou City, Guangdong Province PR:EMAIL 13794539802@163.com PR:PHONE 13794539802 #STUDY ST:STUDY_TITLE Irisin promotes bone tissue repair and intestinal protection in osteoporotic ST:STUDY_TITLE mice ST:STUDY_SUMMARY In this study, we constructed a mouse model of osteoporosis by performing ST:STUDY_SUMMARY ovariectomies and administering irisin injections. The impact of ovariectomy was ST:STUDY_SUMMARY assessed based on changes in body and uterine weights. Bone microstructure ST:STUDY_SUMMARY analysis, HE staining, MASSON staining, and Goldner staining were employed to ST:STUDY_SUMMARY observe alterations in bone structure. Post-irisin injection, mice showed ST:STUDY_SUMMARY recovery in weight and restoration of bone structure, including the formation of ST:STUDY_SUMMARY new bone. The presence of bone-forming factors (ALP, BGP), bone resorption ST:STUDY_SUMMARY factors (CTX-1, TRACP-5b), and a bone protective protein (OPG) indicated that ST:STUDY_SUMMARY irisin could promote bone cell growth in bone tissue. Additionally, HE staining ST:STUDY_SUMMARY and immunohistochemical analysis on intestinal sections revealed that irisin ST:STUDY_SUMMARY restored the mucosal barrier of the intestinal wall and alleviated enlargement ST:STUDY_SUMMARY of intestinal epidermal cells. Analysis of IL-1β, IL-6, and TNF-α levels ST:STUDY_SUMMARY demonstrated irisin's role in reducing inflammation. Furthermore, sequencing and ST:STUDY_SUMMARY analysis of intestinal flora 16S microbial sequencing and blood metabolome in ST:STUDY_SUMMARY mice revealed that irisin mitigated the dysbiosis caused by osteoporosis and ST:STUDY_SUMMARY promoted flora growth, while enrichment analysis showed that irisin induced ST:STUDY_SUMMARY changes in basal metabolic levels. This study highlights the therapeutic ST:STUDY_SUMMARY potential of irisin in treating osteoporosis and its beneficial effects on the ST:STUDY_SUMMARY intestinal barrier and flora, suggesting that irisin enhances intestinal ST:STUDY_SUMMARY protection to foster bone tissue repair. ST:INSTITUTE Huizhou Central People's Hospital ST:DEPARTMENT Department of Traumatology and Orthopaedic Surgery, Orthopaedic Institute ST:LAST_NAME Zhang ST:FIRST_NAME Zhiwen ST:ADDRESS No. 41, Eling North Road, Huicheng District, Huizhou City, Guangdong Province ST:EMAIL 13794539802@163.com ST:PHONE 13794539802 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #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 - r_irisin_1 Sample source:feces | Treatment:OVX + r-irisin RAW_FILE_NAME(Positive Raw file name)=P_r_irisin_1.mzML; RAW_FILE_NAME(negative Raw file name)=N_r_irisin_1.mzML SUBJECT_SAMPLE_FACTORS - r_irisin_2 Sample source:feces | Treatment:OVX + r-irisin RAW_FILE_NAME(Positive Raw file name)=P_r_irisin_2.mzML; RAW_FILE_NAME(negative Raw file name)=N_r_irisin_2.mzML SUBJECT_SAMPLE_FACTORS - r_irisin_3 Sample source:feces | Treatment:OVX + r-irisin RAW_FILE_NAME(Positive Raw file name)=P_r_irisin_3.mzML; RAW_FILE_NAME(negative Raw file name)=N_r_irisin_3.mzML SUBJECT_SAMPLE_FACTORS - r_irisin_4 Sample source:feces | Treatment:OVX + r-irisin RAW_FILE_NAME(Positive Raw file name)=P_r_irisin_4.mzML; RAW_FILE_NAME(negative Raw file name)=N_r_irisin_4.mzML SUBJECT_SAMPLE_FACTORS - r_irisin_5 Sample source:feces | Treatment:OVX + r-irisin RAW_FILE_NAME(Positive Raw file name)=P_r_irisin_5.mzML; RAW_FILE_NAME(negative Raw file name)=N_r_irisin_5.mzML SUBJECT_SAMPLE_FACTORS - r_irisin_6 Sample source:feces | Treatment:OVX + r-irisin RAW_FILE_NAME(Positive Raw file name)=P_r_irisin_6.mzML; RAW_FILE_NAME(negative Raw file name)=N_r_irisin_6.mzML SUBJECT_SAMPLE_FACTORS - P_QC1_240929222222 Sample source:QC | Treatment:Quality Control RAW_FILE_NAME(Positive Raw file name)=P_QC1_240929222222.mzML; RAW_FILE_NAME(negative Raw file name)=- SUBJECT_SAMPLE_FACTORS - P_QC2_240930011652 Sample source:QC | Treatment:Quality Control RAW_FILE_NAME(Positive Raw file name)=P_QC2_240930011652.mzML; RAW_FILE_NAME(negative Raw file name)=- SUBJECT_SAMPLE_FACTORS - P_QC3_240930035537 Sample source:QC | Treatment:Quality Control RAW_FILE_NAME(Positive Raw file name)=P_QC3_240930035537.mzML; RAW_FILE_NAME(negative Raw file name)=- SUBJECT_SAMPLE_FACTORS - N_QC1_240930042723 Sample source:QC | Treatment:Quality Control RAW_FILE_NAME(Positive Raw file name)=-; RAW_FILE_NAME(negative Raw file name)=N_QC1_240930042723.mzML SUBJECT_SAMPLE_FACTORS - N_QC2_240930072202 Sample source:QC | Treatment:Quality Control RAW_FILE_NAME(Positive Raw file name)=-; RAW_FILE_NAME(negative Raw file name)=N_QC2_240930072202.mzML SUBJECT_SAMPLE_FACTORS - N_QC3_240930100044 Sample source:QC | Treatment:Quality Control RAW_FILE_NAME(Positive Raw file name)=-; RAW_FILE_NAME(negative Raw file name)=N_QC3_240930100044.mzML SUBJECT_SAMPLE_FACTORS - OVX_1 Sample source:feces | Treatment:OVX + normal saline RAW_FILE_NAME(Positive Raw file name)=P_OVX_1.mzML; RAW_FILE_NAME(negative Raw file name)=N_OVX_1.mzML SUBJECT_SAMPLE_FACTORS - OVX_2 Sample source:feces | Treatment:OVX + normal saline RAW_FILE_NAME(Positive Raw file name)=P_OVX_2.mzML; RAW_FILE_NAME(negative Raw file name)=N_OVX_2.mzML SUBJECT_SAMPLE_FACTORS - OVX_3 Sample source:feces | Treatment:OVX + normal saline RAW_FILE_NAME(Positive Raw file name)=P_OVX_3.mzML; RAW_FILE_NAME(negative Raw file name)=N_OVX_3.mzML SUBJECT_SAMPLE_FACTORS - OVX_4 Sample source:feces | Treatment:OVX + normal saline RAW_FILE_NAME(Positive Raw file name)=P_OVX_4.mzML; RAW_FILE_NAME(negative Raw file name)=N_OVX_4.mzML SUBJECT_SAMPLE_FACTORS - OVX_5 Sample source:feces | Treatment:OVX + normal saline RAW_FILE_NAME(Positive Raw file name)=P_OVX_5.mzML; RAW_FILE_NAME(negative Raw file name)=N_OVX_5.mzML SUBJECT_SAMPLE_FACTORS - OVX_6 Sample source:feces | Treatment:OVX + normal saline RAW_FILE_NAME(Positive Raw file name)=P_OVX_6.mzML; RAW_FILE_NAME(negative Raw file name)=N_OVX_6.mzML SUBJECT_SAMPLE_FACTORS - Sham_1 Sample source:feces | Treatment:Sham + normal saline RAW_FILE_NAME(Positive Raw file name)=P_Sham_1.mzML; RAW_FILE_NAME(negative Raw file name)=N_Sham_1.mzML SUBJECT_SAMPLE_FACTORS - Sham_2 Sample source:feces | Treatment:Sham + normal saline RAW_FILE_NAME(Positive Raw file name)=P_Sham_2.mzML; RAW_FILE_NAME(negative Raw file name)=N_Sham_2.mzML SUBJECT_SAMPLE_FACTORS - Sham_3 Sample source:feces | Treatment:Sham + normal saline RAW_FILE_NAME(Positive Raw file name)=P_Sham_3.mzML; RAW_FILE_NAME(negative Raw file name)=N_Sham_3.mzML SUBJECT_SAMPLE_FACTORS - Sham_4 Sample source:feces | Treatment:Sham + normal saline RAW_FILE_NAME(Positive Raw file name)=P_Sham_4.mzML; RAW_FILE_NAME(negative Raw file name)=N_Sham_4.mzML SUBJECT_SAMPLE_FACTORS - Sham_5 Sample source:feces | Treatment:Sham + normal saline RAW_FILE_NAME(Positive Raw file name)=P_Sham_5.mzML; RAW_FILE_NAME(negative Raw file name)=N_Sham_5.mzML SUBJECT_SAMPLE_FACTORS - Sham_6 Sample source:feces | Treatment:Sham + normal saline RAW_FILE_NAME(Positive Raw file name)=P_Sham_6.mzML; RAW_FILE_NAME(negative Raw file name)=N_Sham_6.mzML #COLLECTION CO:COLLECTION_SUMMARY Sample Collection Timing: Select an appropriate time for collection. For CO:COLLECTION_SUMMARY example, collect samples in the morning when mice are more active and have a CO:COLLECTION_SUMMARY relatively regular defecation pattern. Collection from cages: If using a clean CO:COLLECTION_SUMMARY cage, carefully transfer the mouse to a clean container. Then, using sterile CO:COLLECTION_SUMMARY forceps, pick up the fresh fecal pellets directly from the cage floor as soon as CO:COLLECTION_SUMMARY they are excreted. Collection from metabolic cages: In the case of metabolic CO:COLLECTION_SUMMARY cages, the fecal pellets will be collected in a separate compartment. Open the CO:COLLECTION_SUMMARY compartment and use sterile forceps to transfer the fecal samples to the pre - CO:COLLECTION_SUMMARY labeled collection tubes. Number of samples: Aim to collect at least 3 - 5 fecal CO:COLLECTION_SUMMARY pellets per mouse for each sample collection. If possible, collect samples from CO:COLLECTION_SUMMARY multiple time points for each mouse to increase the representativeness of the CO:COLLECTION_SUMMARY samples. CO:SAMPLE_TYPE Feces #TREATMENT TR:TREATMENT_SUMMARY In an environment with temperature control, 4 to 5 mice are housed in each cage, TR:TREATMENT_SUMMARY and the light/dark cycle is set at 12 hours. After a two-week adaptation period, TR:TREATMENT_SUMMARY 18 mice with a body weight ranging from 19.4 to 22.5 grams are selected and TR:TREATMENT_SUMMARY randomly divided into three groups: the OVX + r-irisin group, the OVX + normal TR:TREATMENT_SUMMARY saline group, and the Sham + normal saline group, with 6 mice in each group. TR:TREATMENT_SUMMARY Starting from the third day after the operation, a vaginal cell smear is taken TR:TREATMENT_SUMMARY from each animal once a day for 7 consecutive days. A successful bilateral TR:TREATMENT_SUMMARY ovariectomy is confirmed by screening the vaginal cell smear, which shows the TR:TREATMENT_SUMMARY absence of keratosis. OVX + r-irisin group: Ovariectomy is performed. One week TR:TREATMENT_SUMMARY after the operation, the mice start to receive intraperitoneal injections of 100 TR:TREATMENT_SUMMARY μg/kg irisin (MCE, HY-P70665, 100 μg) twice a week for 5 consecutive weeks. TR:TREATMENT_SUMMARY OVX + normal saline group: Ovariectomy is carried out. One week after the TR:TREATMENT_SUMMARY operation, the mice begin to receive intraperitoneal injections of an equal TR:TREATMENT_SUMMARY volume of normal saline twice a week for 5 consecutive weeks. Sham + normal TR:TREATMENT_SUMMARY saline group: A sham operation is performed. One week after the operation, the TR:TREATMENT_SUMMARY mice start to receive intraperitoneal injections of an equal volume of normal TR:TREATMENT_SUMMARY saline twice a week for 5 consecutive weeks. Five weeks after the treatment, the TR:TREATMENT_SUMMARY animals are euthanized. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 1. Thawing the Samples Take the frozen fecal samples stored at - 80°C out of SP:SAMPLEPREP_SUMMARY the freezer. Place them on ice in a cold room or a cold - box to thaw slowly. SP:SAMPLEPREP_SUMMARY Avoid rapid thawing at room temperature, as this may cause chemical changes in SP:SAMPLEPREP_SUMMARY the metabolites due to temperature shock. Ensure that the samples are completely SP:SAMPLEPREP_SUMMARY thawed but still kept cold throughout the process. 2. Homogenization Weighing: SP:SAMPLEPREP_SUMMARY Transfer the thawed fecal sample into a pre - weighed sterile tube. Weigh the SP:SAMPLEPREP_SUMMARY tube with the sample to determine the weight of the fecal material. Record this SP:SAMPLEPREP_SUMMARY value accurately. Addition of extraction solvent: Add an appropriate amount of SP:SAMPLEPREP_SUMMARY extraction solvent. For example, a common choice is a mixture of methanol and SP:SAMPLEPREP_SUMMARY water (e.g., 80:20 v/v ratio). The volume of the solvent added should be SP:SAMPLEPREP_SUMMARY proportional to the weight of the fecal sample, typically 3 - 5 times the weight SP:SAMPLEPREP_SUMMARY of the feces (in mL per mg). Homogenization process: Use a homogenizer (such as SP:SAMPLEPREP_SUMMARY a bead - beating homogenizer or a sonicator) to break down the fecal matrix and SP:SAMPLEPREP_SUMMARY release the metabolites into the solvent. If using a bead - beating homogenizer, SP:SAMPLEPREP_SUMMARY add sterile beads (e.g., zirconia beads) to the tube, and set the homogenizer to SP:SAMPLEPREP_SUMMARY an appropriate speed and time (e.g., 3000 - 6000 rpm for 2 - 5 minutes). If SP:SAMPLEPREP_SUMMARY using a sonicator, place the tube in the sonic bath and apply ultrasonic waves SP:SAMPLEPREP_SUMMARY for a suitable duration (e.g., 10 - 20 minutes with intermittent cycles). 3. SP:SAMPLEPREP_SUMMARY Centrifugation After homogenization, transfer the homogenized sample to a SP:SAMPLEPREP_SUMMARY centrifuge tube. Centrifuge the sample at a high speed (e.g., 10,000 - 15,000 g) SP:SAMPLEPREP_SUMMARY for 10 - 15 minutes at 4°C. This step will separate the insoluble fecal SP:SAMPLEPREP_SUMMARY particles from the supernatant containing the extracted metabolites. Carefully SP:SAMPLEPREP_SUMMARY transfer the supernatant to a new sterile tube using a pipette, avoiding SP:SAMPLEPREP_SUMMARY disturbing the pellet at the bottom of the centrifuge tube. 4. Sample Clean - up SP:SAMPLEPREP_SUMMARY (Optional) Solid - phase extraction (SPE): If necessary, perform SPE to further SP:SAMPLEPREP_SUMMARY purify the metabolite extract. Select an appropriate SPE cartridge based on the SP:SAMPLEPREP_SUMMARY properties of the metabolites to be analyzed. Condition the cartridge according SP:SAMPLEPREP_SUMMARY to the manufacturer's instructions, then load the supernatant onto the SP:SAMPLEPREP_SUMMARY cartridge. Wash the cartridge with appropriate solvents to remove impurities, SP:SAMPLEPREP_SUMMARY and finally, elute the metabolites with a suitable elution solvent. Filtering: SP:SAMPLEPREP_SUMMARY Pass the supernatant or the eluted sample through a 0.22 - μm or 0.45 - μm SP:SAMPLEPREP_SUMMARY filter to remove any remaining particulate matter. This step helps to prevent SP:SAMPLEPREP_SUMMARY clogging of the analytical instruments during metabolite sequencing. 5. SP:SAMPLEPREP_SUMMARY Concentration and Drying (Optional) If the concentration of metabolites in the SP:SAMPLEPREP_SUMMARY sample is too low for the subsequent sequencing analysis, the sample can be SP:SAMPLEPREP_SUMMARY concentrated. This can be achieved using methods such as rotary evaporation or SP:SAMPLEPREP_SUMMARY nitrogen - blowdown. For rotary evaporation, transfer the sample to a round - SP:SAMPLEPREP_SUMMARY bottom flask and place it in a rotary evaporator. Evaporate the solvent under SP:SAMPLEPREP_SUMMARY reduced pressure at a suitable temperature (e.g., 30 - 40°C). For nitrogen - SP:SAMPLEPREP_SUMMARY blowdown, place the sample in a glass vial and gently blow a stream of nitrogen SP:SAMPLEPREP_SUMMARY gas over the surface of the sample until the solvent is evaporated. After SP:SAMPLEPREP_SUMMARY concentration, the sample may be dried completely. If the sample is to be stored SP:SAMPLEPREP_SUMMARY for a long time, it is advisable to dry it under a gentle stream of nitrogen gas SP:SAMPLEPREP_SUMMARY or in a vacuum desiccator. 6. Re - dissolution and Storage Re - dissolve the SP:SAMPLEPREP_SUMMARY dried or concentrated sample in an appropriate solvent, such as a mixture of SP:SAMPLEPREP_SUMMARY water and organic solvent (e.g., methanol or acetonitrile) suitable for the SP:SAMPLEPREP_SUMMARY metabolite sequencing instrument. The volume of the re - dissolution solvent SP:SAMPLEPREP_SUMMARY should be adjusted according to the required concentration for analysis. SP:SAMPLEPREP_SUMMARY Transfer the re - dissolved sample to a clean, labeled vial for storage. Store SP:SAMPLEPREP_SUMMARY the sample at - 80°C until it is ready for metabolite sequencing. Avoid SP:SAMPLEPREP_SUMMARY repeated freeze - thaw cycles to maintain the stability of the metabolites. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters ACQUITY UPLC BEH C18 (100 x 2.1mm,1.7um) CH:SOLVENT_A 0.1% formic acid in water CH:SOLVENT_B 0.1% formic acid in acetonitrile CH:FLOW_GRADIENT 0 - 5 min: A 95%→70%, B 5%→30%, flow rate 0.2 mL/min → 0.5 mL/min; 5 - 15 CH:FLOW_GRADIENT min: A 70%→20%, B 30%→80%, flow rate 0.5 mL/min; 15 - 17 min: A 20%→40%, B CH:FLOW_GRADIENT 80%→60%, flow rate 0.5 mL/min → 0.2 mL/min CH:FLOW_RATE 0.2 - 0.5 mL/min CH:COLUMN_TEMPERATURE 40 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex 5600 TripleTOF MS:INSTRUMENT_TYPE Triple TOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Mass spectrometry For secondary mass spectrometry (MS/MS), a MS:MS_COMMENTS quadrupole-time-of-flight mass spectrometer (AB Sciex TripleTOF 5600) equipped MS:MS_COMMENTS with an electrospray ionization (ESI) source was used. The analysis was MS:MS_COMMENTS conducted in both positive and negative ionization modes with an ion source MS:MS_COMMENTS temperature of 550°C and a capillary voltage of 4500 V. The ion source gas MS:MS_COMMENTS pressures (Gas1: 50, Gas2: 50) were optimized to achieve stable ionization. The MS:MS_COMMENTS mass-to-charge ratio (m/z) range for scanning was set from 50 to 1000. Parent MS:MS_COMMENTS ions were selected, and fragmentation was induced via collision-induced MS:MS_COMMENTS dissociation (CID) to analyze product ions. The generated spectra were processed MS:MS_COMMENTS to identify metabolites, comparing their m/z values to known databases and MS:MS_COMMENTS standards for metabolite identification. Data transformation The raw data MS:MS_COMMENTS obtained from the LC-MS/MS analysis of fecal metabolites were first processed to MS:MS_COMMENTS remove background noise and correct any baseline shifts. Data files were MS:MS_COMMENTS converted into a compatible format mzML using ProteoWizard software. The MS:MS_COMMENTS resulting data were then analyzed using PeakView to identify peaks corresponding MS:MS_COMMENTS to metabolites based on their retention times and m/z values. Peak intensity MS:MS_COMMENTS values were normalized using internal standards to correct for potential MS:MS_COMMENTS variability in sample preparation and instrumental response. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Relative abundance MS_METABOLITE_DATA_START Samples r_irisin_1 r_irisin_2 r_irisin_3 r_irisin_4 r_irisin_5 r_irisin_6 N_QC1_240930042723 N_QC2_240930072202 N_QC3_240930100044 OVX_1 OVX_2 OVX_3 OVX_4 OVX_5 OVX_6 Sham_1 Sham_2 Sham_3 Sham_4 Sham_5 Sham_6 Factors Sample source:feces | Treatment:OVX + r-irisin Sample source:feces | Treatment:OVX + r-irisin Sample source:feces | Treatment:OVX + r-irisin Sample source:feces | Treatment:OVX + r-irisin Sample source:feces | Treatment:OVX + r-irisin Sample source:feces | Treatment:OVX + r-irisin Sample source:QC | Treatment:Quality Control Sample source:QC | Treatment:Quality Control Sample source:QC | Treatment:Quality Control Sample source:feces | Treatment:OVX + normal saline Sample source:feces | Treatment:OVX + normal saline Sample source:feces | Treatment:OVX + normal saline Sample source:feces | Treatment:OVX + normal saline Sample source:feces | Treatment:OVX + normal saline Sample source:feces | Treatment:OVX + normal saline Sample source:feces | Treatment:Sham + normal saline Sample source:feces | Treatment:Sham + normal saline Sample source:feces | Treatment:Sham + normal saline Sample source:feces | Treatment:Sham + normal saline Sample source:feces | Treatment:Sham + normal saline Sample source:feces | Treatment:Sham + normal saline Glycolic acid 7183106.773 13373753.051817 11267207.132799 9768075.126 3285445.45 2916879.222 10913514.899737 11876726.591393 11886426.981104 13581097.896592 15778752.610310 11739814.348905 14118204.662584 13010318.010459 15764565.960496 19376212.380826 10319198.869389 10226019.968603 15969761.735219 14324659.694980 9029694.331 2-Butyne-1,4-diol 4966724.066 8196856.947 5821369.122 6016546.033 2071795.466 1445021.605 8784991.197 8409968.584 8782541.51 9345556.534 7198537.828 4811542.299 5716163.309 10692541.062229 6418818.74 18187532.969679 5047732.412 9512459.669 12944002.633557 6100992.652 3689882.418 Alanine 4864453.372 10945670.789669 11503131.159462 11924607.668099 6279463.426 7160745.087 8424898.929 8237962.874 8468651.868 6207968.156 7417755.015 7595399.576 9261681.226 19741397.915572 12248479.502597 12838765.118004 8229556.196 7061677.678 6223239.136 5827002.667 10217443.922556 L-Alanine 27978135.362462 25630137.351653 27542662.744964 14728377.647895 31198813.452385 34058945.932750 17651493.152980 21919591.043178 17537836.604306 32294806.091372 11212836.326449 14320497.794986 38058510.018498 24953159.523403 34830998.796708 36360217.926451 51583709.898395 27418306.750841 10437253.533933 12784697.267554 26361508.339690 3-Hydroxypropanoic acid 766011731.549010 330840965.644000 246803202.311353 1101708460.956450 282380852.720828 149464707.781432 403090233.768964 403250923.783633 415461622.927872 202630109.252023 527733943.711539 404935683.397163 529771489.887550 204952277.909118 581557742.681028 178397015.667609 205769028.540719 166263823.177410 195231626.530562 390687382.002055 972035433.854209 Succinic acid semialdehyde 38699758.058421 34924537.846662 41845762.684198 30752401.800905 27861344.565308 23589009.765576 50925985.886524 50929462.396447 51407207.706822 34461398.669272 52737844.397817 32862589.423905 51594148.596394 76522028.124175 91962206.123353 84900929.615733 37399975.338974 90356666.424507 60972865.501384 54255707.414172 47409392.018605 succinate semialdehyde 22554707.501581 33444254.175423 45669850.943268 19202225.814347 15796314.396840 13908287.577978 33225497.406305 33025654.304523 33233256.122005 28220167.041980 41468576.327988 19424786.211763 28916785.042537 53017907.518023 101089596.796641 64210255.909905 39594510.119925 32964794.126338 24066272.203691 29557044.487455 41408392.538036 Hydroxypyruvic acid 23197866.322585 3041652.966 4684103.196 2845030.608 2308218.996 2575083.347 4001610.248 3977675.961 5013081.042 1416246.079 2906133.258 2336087.138 3833985.445 3938237.853 15088269.155618 2959703.037 6508183.525 3887544.562 4262184.466 8354632.117 4977409.033 3-Hydroxybutanoic Acid 19069760.134727 25641076.189928 26519723.728891 44610543.488158 12717376.634218 39379513.795368 33109363.484069 33166747.133614 33446850.552708 14289250.375941 25813730.137869 38328199.384095 36603400.826047 19868506.906783 151286764.115334 17364054.929734 15009748.656299 16156465.535015 11261653.851075 18785126.501457 12974690.194673 3-Hydroxybutyric acid 114358845.739851 38247698.683141 56369834.934371 118454961.005988 16679058.915381 25275394.074930 52764759.829061 55263618.300908 55245262.323460 26558456.637604 45885253.416671 61639631.263226 65462388.584312 35080350.203970 153578407.252241 20184619.060794 18366269.786265 17526711.125376 18188648.169329 40324791.673330 32736741.183103 L-Serine 17451261.426424 25989987.520872 39680726.525476 10646629.808959 27773635.396683 31195160.768899 22517704.842992 22914372.507558 22525009.442986 20768899.332528 12665326.358067 10842546.189739 28815911.219871 43633161.007417 32058207.321727 17470549.104153 29634301.740425 20260866.799252 18024564.670565 17748449.034386 14238025.532963 Glycerate 6492492.585 17327488.273639 10035011.099768 31729881.381262 2202867.11 2034352.273 12681723.556717 13216089.897197 13219279.354490 9117673.823 33371972.459602 21617709.137017 14910298.764676 20835483.736653 14907810.216178 25958967.573563 6960489.012 7574303.017 12727449.204107 21216560.997940 11763433.011758 Glyceric acid 72394236.243218 89753151.672644 234638324.991407 87709935.235575 82792223.437883 116583994.023094 128402583.957008 130734382.916931 128421726.254589 140947672.773785 151197584.830571 83432104.201863 189576829.479267 96722298.517732 152240443.497255 70163468.227337 123111067.061213 67065850.421774 99059751.669513 125982727.282577 149888376.749017 N-Acetylglycine 4904767.436 18092802.942419 24474417.150635 75593516.663067 14555648.573894 20643173.316345 29846429.715929 29865488.968299 28875213.347783 17108105.351128 40454979.405513 32851338.693371 78555176.998960 52378875.025956 51573817.473709 36134603.086757 27351597.141520 10079325.754274 56128929.695547 28131746.861604 24175650.980186 L-Valine 23192494.395785 34837072.858032 33033534.936524 53105660.580093 12666880.418273 18258227.287123 24880609.336212 24818714.453214 11248252.548713 21877032.526567 13760809.898140 12603714.523132 18487513.685885 13638738.237154 45206061.336829 44568290.882040 29565751.074582 27409124.361492 20105994.670836 48308703.017695 13750090.128662 L-Norvaline 1198792.871 23778729.030752 17108698.676182 11264494.039766 3670544.385 6220472.387 3497235.088 3533766.774 3497253.434 0 0 440405.1146 0 17562554.269338 3281548.415 39057765.566730 16678239.215708 1840713.467 12822666.458154 12683372.835912 3542966.104 Methylmalonate 4254634448.985620 1553825183.658490 1394751335.081060 1986536454.102530 586032812.486433 216897446.976424 2058717069.279510 2081702327.586730 2081475574.619630 1205600877.331010 1651373382.816610 2869947414.226490 2232481615.787940 1271127066.162940 4524008588.399700 1690961747.449820 1272993720.175530 576971609.635870 550088658.640627 3315703678.653330 1430078668.372470 Erythronolactone 357543874.556364 480049100.869567 358053082.168847 605988388.311890 8654175.432 4498630.1 595244272.581709 618925883.699960 618830152.201080 271574702.867052 946409774.331088 696099292.701621 779044075.080063 416435493.694265 3521096782.811790 1551450178.905750 241370556.673211 52143136.764487 142361284.781742 1397655429.493490 7140860.398 beta-Hydroxyisovaleric acid 14464907.083465 13838034.547593 21758766.404603 15943605.431230 5510904.25 13635639.376263 16001323.395628 16001033.470216 16902381.796198 29357306.087479 35990766.700573 10186074.989519 22148295.482220 15849453.769620 14942210.981939 19569588.392038 25049277.170555 13332441.857187 27844916.510387 28623903.048241 17953590.271646 3-Hydroxyvaleric acid 331646824.335006 117789227.035721 111930694.953184 508716682.711546 50600010.617180 29444244.540538 196711381.773522 198583345.672744 198573104.754980 147730731.716144 384427657.100414 222106324.006394 239202174.858738 43854545.265297 796190700.694496 68469149.144573 38410190.549873 46001269.780941 30953407.955283 80414172.580477 292028412.843834 L-allo-Threonine 36820273.148395 125300281.143296 134428861.905483 30424087.786946 60336021.193563 81199616.009476 70544665.842135 72447981.967767 70579415.502969 47347643.309224 21230249.289796 21185668.110286 74125430.318022 120859406.428241 78622608.897640 123180605.590046 147847811.662589 53718077.975806 61796346.524332 46545697.605874 34385077.850720 4-Vinylphenol 63422680.185873 12287300.910826 10379468.686885 96408615.002813 18925697.899103 7841677.342 34112612.420366 33908537.355144 34112576.993386 47550745.537028 53016047.752287 35041952.030869 78442145.450919 7521209.003 43039847.908080 1064142.031 3156050.097 11728266.151221 62050785.409285 41077873.649117 22268995.848661 Benzoic acid 4988020.684 5887647.441 5916187.575 4542379.074 7729057.182 6318020.108 7035462.5 6671632.51 6743394.71 13791514.218064 6848682.938 8032973.131 4316312.637 6083568.254 12280899.366933 5893556.767 5640741.323 5279221.733 7809316.855 8265985.434 9036543.967 2-Hydroxybenzaldehyde 5886245.812 6711681.665 7807557.054 10368582.966780 5237465.177 7933886.521 8866067.534 8529412.24 8538549.667 13197685.115333 7402501.568 6289259.109 6926135.704 7871914.216 13774662.365093 8435244.416 7583250.362 6617349.799 7847977.09 10079568.642753 6924055.032 4-Hydroxybenzaldehyde 5684754.124 6146308.401 5660751.098 5329068.807 4681754.261 5643751.635 6287631.098 7003517.54 6120684.608 6336458.617 9417884.47 3981266.079 5808641.254 5329951.933 5735146.428 5169354.139 5189044.018 4938020.593 4505568.023 4396415.303 3821526.805 Benzoate 3975100.893 5571486.857 5418725.481 4787099.576 5778987.596 5170098.995 6092729.882 6425093.965 6439245.855 4220278.417 5426556.81 4602597.716 5426321.698 5376939.219 4229048.097 4964911.652 4714445.785 4542390.05 3660094.018 3574466.6 4819989.463 2-Hydroxy-4-imino-2,5-cyclohexadienone 25186262.505044 43061315.361450 108865529.000301 47763144.735871 54719883.303649 48281167.453163 38887531.366252 38916743.505102 40895696.479255 44325512.770616 31193953.949749 32573614.153008 30808886.467987 38035054.175560 46348610.638428 60780320.918008 59288721.388034 56478581.884200 37087225.923799 31399077.998224 66903796.098271 4-Methylcatechol 11569365.146967 5776430.204 7079384.614 3039117.93 5924920.512 6132103.553 4571408.318 4875606.612 4610105.082 2619161.463 2558140.363 1817325.386 3180954.406 2312301.957 2508131.23 10113728.247848 7509510.972 5669379.609 7852130.922 5579946.25 4333500.984 Taurine 92419995.538234 78376536.723856 55971854.778702 309897367.330974 70247260.769113 129023671.208613 78390588.227352 79721046.757037 79693940.749574 81168770.564639 26788287.395326 310405484.859973 40429842.178587 39010261.232266 72470813.384850 40285040.815723 27937650.547543 15283286.347442 26685140.993613 38310415.077417 13816548.783190 Thymine 37158015.440791 142914393.841191 199139762.770050 41943246.339983 33258666.010554 54662033.588003 115258063.127989 115273591.106171 116447009.566628 64230606.096772 66368802.123459 57044554.004535 105546257.934437 177516616.946755 198863074.018943 275850258.169663 171209395.859471 88586003.878813 94412426.875209 76217461.436423 65239508.611909 I(-) 6286589.569 6360968.644 1688344.37 5864901.016 6193918.246 10422599.793877 4705838.076 4444478.985 4445824.572 9662514.324 2654800.26 8104226.706 2296420.735 4554316.301 2312844.867 1694272.181 3289877.486 6567600.203 1906607.867 1811603.131 6421011.038 Dihydro-4,4-dimethyl-2,3-furandione 8141838.267 11713273.292125 8965974.927 2460032.211 2777785.857 2376903.44 3213587.182 3279098.84 3294415.219 3098735.149 3642596.355 2601794.987 2994006.642 9039439.364 3308883.673 27686590.267997 13495503.722990 2725490.48 3051866.292 3516228.99 13433238.884131 5-Oxo-D-Proline 44420976.967567 570371124.187085 436923551.270848 66418335.155899 94915977.940379 83352465.171802 365930585.282658 369337842.836497 369314483.764129 115063152.487473 67705833.909796 69595630.298156 170823819.054397 383606635.819237 448037563.323855 1458144649.590510 570143036.665963 163257557.317811 158553129.563876 118029861.534177 48181601.122184 Pyrroline hydroxycarboxylic acid 30868124.645963 223127405.575201 168087762.951449 36288177.167668 102861336.662879 64300348.166886 157865789.440462 160899767.328350 160887530.775238 50956635.951136 45221458.492336 38020410.254881 81719274.968752 145826940.127722 155875263.952455 534457785.900246 280881100.972677 99606981.031103 81205337.548780 59603431.357304 42374184.495862 Methylene dithiocyanate 10736731.521793 35606609.180843 47416209.994808 9106504.674 17733946.937546 20567347.993455 18631398.209225 20114133.062993 19945205.080644 16739140.459277 23377697.089924 4980883.764 19691685.810704 40631407.697012 27302368.285780 82260409.040734 61108592.019543 16954292.142415 22258901.769903 10221801.890206 3579182.262 2-Hydroxyglutarate 16210654.392078 54051849.743509 55293531.255904 23008775.054122 13873920.100060 26459124.927778 35553618.560574 21588017.775663 35543733.075184 15345473.664810 20472873.429204 20561111.873454 29403489.945542 40963913.238467 68974966.873962 138089289.684175 20248606.850874 10105824.575594 18445226.863093 19266119.612312 21408784.685415 Mesaconic acid 10577952.382887 22264375.225509 26699575.192283 10322869.645713 5369253.768 4137005.873 21154995.125513 21155026.482181 21066793.615863 9499220.033 8294945.728 10676320.697146 17977492.425420 20628476.076128 31935412.760157 10763434.652273 16623275.041569 11141796.602364 8735504.167 10257768.822444 12390900.690210 Ethyl acetoacetate 9956943.044 29837645.457829 27494657.018747 13023980.580209 14038177.107649 16441505.812610 14287098.288128 15218511.034944 15215370.350098 15246249.349242 20953852.054733 11172281.097413 14863738.140624 16064256.872516 84690194.583352 30249422.994071 19992770.721924 18314780.726381 13308262.893908 3684442.842 17108484.465911 4-Methyl-2-Oxo-Pentanoic Acid 14700826.420734 56321018.989209 51036241.878758 15789877.091869 18161092.260196 19285779.850627 34245285.328360 34900996.064843 32962872.841586 16231132.331945 27659368.280131 23754338.393183 28965010.160492 51914661.592513 64975538.275936 74798923.647783 40694187.594036 24701681.203132 18844978.887102 30641215.007844 42844473.143655 (4S,6S)-3,4,5,6-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-one 155593127.042897 2363914942.335390 1833740021.752680 133433572.437161 367786118.103883 441476939.566850 796482625.242453 834187207.946991 834201089.705183 164866946.965809 117343265.683966 119697733.181710 426389943.108064 2200187451.994310 274267.4186 3221755603.458440 1662553853.149550 448685857.216354 124133647.833052 353362689.532805 667660980.648005 2-Methyl-3-ketovaleric acid 188369564.993423 2175135250.607790 1542361131.662720 94754185.788723 440716352.832801 642894066.100967 543826233.575622 550199757.007124 543824375.158063 120382030.680258 55541501.687597 99926413.641646 250376912.713831 1827149233.438630 811311355.823848 3056559514.339170 1510065071.773030 418674626.718630 65796872.753062 186869847.522175 496622186.343563 Trans-4-Hydroxyproline 11371649.858009 30233074.703200 20532050.156728 38765810.763921 3062809.928 9966387.414 26942482.171256 29209196.953600 29174260.607565 16242264.730788 39278340.922592 15805820.410619 25864282.398478 23807870.502748 81550224.190038 49643709.652769 12205489.122013 5833037.96 12747247.102442 27512884.313188 13831556.501039 N-Acetyl-L-alanine 10868735.860437 8415066.803 9053663.466 23706176.469299 7024323.587 8140873.86 11211060.041132 11212789.509250 11371654.657394 9726983.114 14812015.666962 8880033.774 12383847.970461 7470278.232 22333511.009952 13906568.652494 9771119.15 6259523.52 7798020.887 9121024.795 12761068.741822 L-beta-Homovaline 11739350.382907 153687409.375032 118295384.388148 17603813.683563 22251191.887081 28125889.335960 51888278.136345 52772720.106970 52763362.774979 12487395.055908 28460314.857271 20359178.483651 23912603.088629 142443966.189865 106639207.274491 215437190.103254 108562407.401422 27669099.319121 26211500.924612 15396193.031814 43025109.809411 Alanine betaine 19616170.684554 37586090.264097 69071974.399365 13396268.131539 14078270.790026 16490239.280364 29862818.499299 29857578.583869 28671527.435508 25468016.005284 22418345.631287 19770651.573692 38171779.379252 107299382.554243 63135312.490742 30847528.125217 47065759.542100 59060890.663382 21748442.212692 29499279.526288 21130209.529150 D-Leucine 8478298.965 18038797.430310 19799375.709726 8659147.312 8712386.317 9932418.395 13417326.046200 14422553.421128 14439644.539156 12441907.405842 14293916.742571 14782850.539848 18996108.051814 30843068.848789 35112294.788892 15612094.385422 16199613.622337 14214750.336487 13216732.535581 17148018.361205 7017022.071 N-methylvaline 188562065.405053 481016477.474142 410257745.129038 73431086.095644 143639812.311924 127106861.668291 290971239.700960 285449097.840940 285396496.416262 256808845.424956 271260013.420744 171838036.275887 383829767.531930 453089309.036495 430167922.198940 371350427.916000 359171706.872140 378899499.735147 332026143.801842 313057033.179083 151146090.738762 D-Ribose 39091477.034196 100946491.831442 100971474.502886 23667446.042651 16544038.310396 15043791.412919 75813536.175771 75822031.757382 76886148.730976 46326461.007119 44129801.440459 46226864.747833 59596590.187752 140561427.612443 163851436.888135 123286388.841863 82386723.039239 46356363.913313 37145267.398248 51676906.659844 31941189.815871 2-Hydroxy-4-oxopentanoic acid 39143684.048002 166068713.330930 127369657.072125 51304578.483255 25290079.991974 28177948.841433 107523470.593847 107534772.631920 108586568.099149 41443242.182582 74434657.117887 75550905.090271 65087842.536005 91928907.312594 188607637.032648 235626072.820335 97084912.342914 39518007.402081 31409075.308787 96283279.290422 49184348.065969 Glutarate 14334367.675708 43252523.928037 33668082.244050 30770170.226477 30254013.542214 19442137.843902 16675085.050469 16629681.183798 13309663.949469 33547475.490191 61826332.596054 28786463.296761 11431077.062023 43860383.148867 32943518.512892 38239954.419630 40994745.646968 15524240.497345 42070212.353406 43606312.014184 54692568.960699 Ethyl 3-hydroxybutyrate 28441493.254675 5075181.277 27129832.832221 30636579.242011 11672706.824621 15235093.987306 20350180.549064 20352683.343451 21141374.098856 15708708.542310 22608098.269706 20336746.140962 22761434.742024 17485825.348620 45969297.442458 14601256.953607 13908744.750369 12655391.366474 14381936.500183 18270528.901225 19694836.159235 D-Leucic acid 940861076.798626 278624094.375969 210315681.857539 1196661550.276010 114748979.381404 48941079.925750 414682258.989218 418755539.642169 418764011.929455 216462902.097878 559786875.711622 428000147.717439 495082055.049193 111004487.052091 1540528660.786060 183943485.029091 99968382.537005 72847429.720851 74760278.506380 188381654.787791 1095040253.379230 D-Aspartate 8716840.229 30027443.349534 53853734.152310 15749787.745476 47391159.161182 28382699.832924 30166222.967673 30161059.518360 29370317.908972 27189855.441515 33680006.340255 14447003.885698 46096841.059523 42667089.293861 41259466.775895 23866736.869581 31610677.535628 57647555.859962 57182918.106751 18333878.314185 31805874.813770 Malic acid 15974381.113120 9674849.033 13991208.249007 5082482.033 3246020.325 2888212.197 11842509.145336 11842508.698620 11832821.400032 14872287.588007 11415601.192344 11652995.632527 23631104.966985 18229576.805118 24028288.617264 9325085.429 6926366.839 9180845.575 6883377.735 20720618.164862 7666888.56 (S)-MALATE 805951831.631220 300822115.063570 588108462.466176 34592877.846990 10040054.167404 48686302.776997 484911281.015602 504075151.124668 503990787.416833 417571590.098441 171127812.971359 363860474.238258 955318531.363741 790146272.765898 998571210.543735 250920857.595690 260173607.332829 296682796.843374 238616319.846539 681639541.127498 414698969.010930 D-(+)-Malic acid 1030882316.050440 444978364.097946 1057829857.255620 251698716.826339 227677312.701038 136050692.850451 748163509.789509 806076035.387763 747930001.288748 652783827.447153 115475968.524084 418072919.962659 1237488115.442250 1051148429.629910 907777412.224446 279194308.934296 601411532.363837 463629969.811611 430798478.866322 718187439.319548 675620183.333584 Adenine 5977753.118 2746489.389 2111459.236 3056625.258 3995909.304 4439698.228 2094955.891 2097804.858 2185283.852 2204776.873 2330745.324 2226111.732 2375571.712 1865970.943 2718988.895 2215315.741 2141862.879 3340073.715 3375461.514 2761960.622 2769775.685 Erythronic acid 26777711.901483 36042860.258329 30070232.533455 16277008.184897 36330894.036007 27935360.062578 21595854.027217 22237378.703311 22255889.126677 16416272.024243 22986084.241421 33037559.091139 18058718.152818 12410294.119256 18930549.607019 61950845.770952 58989918.811730 13668099.048901 64238026.637221 6486378.26 33439836.147872 Threonic acid 6385186.315 26230279.539739 24167113.879493 4462891.406 5240105.288 5780228.942 21180456.138829 27154342.975022 21188825.102081 22815290.774604 10948282.892589 10177332.777630 10057148.130164 28336066.275453 20439574.233009 40789541.590219 26184398.678156 15585832.331223 12667216.361636 11532165.998049 16260445.821279 2,3,4-Trihydroxybutanoic acid 81360238.835741 159230545.715278 153353688.944474 38826951.027068 101018968.997463 109502185.012354 131675118.249792 132882430.455723 132874713.873137 83163489.508881 105469407.758654 88005210.098944 78364011.005405 185205272.418472 151484488.435535 263259055.504362 190323863.537987 116287472.125726 119708623.572842 113791469.207418 57337817.874098 Sesamol 23998836.490805 20132650.474000 18611924.215969 16262006.853223 10131351.405361 15173470.194476 19653243.041045 19658531.482047 19982466.348187 21584279.031091 29881022.807802 27880717.727432 19121489.521925 19140323.511583 20260830.008656 14260621.575501 13826600.715817 20512121.367393 16501151.204414 29136296.088063 24593203.251941 3-Hydroxybenzoic acid 64068258.246785 20330074.185411 25689416.465106 91290639.493919 62045339.524848 60607833.703510 57127431.401503 58118974.346666 58117064.525713 28440665.862055 109016601.850266 60203676.120639 83016729.993668 32744213.999816 123843605.392672 16571530.344357 14511966.253883 21863208.109493 52365022.974007 132158502.407948 85174872.434844 Urocanic acid 2705155.22 15165110.095583 170755.8173 1800079.312 3406332.357 3531419.12 7131032.463 7009285.69 7130967.097 7335964.988 7608079.724 5662202.839 8422674.862 14710754.707872 11106511.109806 7565511.715 8271059.865 8043979.297 10608096.496891 8659463.489 4096762.807 2-Acetyl-3,5-dimethylfuran 46467394.000263 2058005.046 1381604.951 66896186.816798 11710457.344858 2329238.751 19963306.350922 19962732.107456 20305868.868245 30495261.903061 28129934.631938 13446935.688097 11203813.536358 475730.5266 70484242.155581 0 4122400.755 0 14025158.866869 25778145.881644 10472687.679188 4-Nitrophenol 121487545.185283 47279065.384157 73445519.386088 89692986.683036 19626957.237089 19899006.308559 59602184.476319 60857088.488831 60841940.231159 81755392.588180 63281603.195936 106539202.219528 112133757.610438 64004119.764208 93626277.308243 17840459.079304 32081285.522552 48216177.334977 20367853.818400 44032825.989222 89180853.986815 3-Hydroxypicolinic acid 10993877.576923 7602835.32 15241059.457686 6353636.246 10864931.600587 18990278.637876 3764398.214 3298890.821 3760030.978 12188928.441962 6625393.259 2927042.278 19941141.761983 7598160.045 5596778.404 10807357.086271 8406384.221 14049332.870110 10436388.146590 11122033.107482 97179552.798085 4,5-Dimethyl-2-(1-methylethyl)oxazole 9994336.667 17727279.723400 15901966.124368 7461264.257 2482960.947 805078.3889 18958770.399803 18958828.951656 18404661.995123 22234477.193625 28249371.295978 10149310.861495 30991165.842760 28376896.136817 28949439.247625 23903656.019260 12351572.378420 23729408.667643 29238506.298201 26670783.123563 15811216.585705 Methylimidazoleacetic acid 22358766.804515 40333570.424214 7516288.828 33530520.840257 52564853.012397 55669465.233627 12796353.877850 13509240.462218 13506500.793727 28892006.617019 2095151.522 7190304.282 4828182.969 8933094.538 21358914.523752 29835741.232838 7022157.041 1083381.539 4326439.263 1905615.426 978623.13 Maleic acid homopolymer 5658335.6 7271355.781 10412569.949256 7902230.245 3695987.601 3760952.618 10233987.155625 10444916.691682 10448835.634548 10933921.680000 13317684.121917 6337634.323 9681079.982 11577522.915795 11243447.645312 17320201.677297 7419016.779 20812030.518016 16959221.688097 21717470.342619 12209896.819014 Hydroxycyclohexane-carboxylic Acid 5407345.365 34215865.432808 31652740.764021 5052209.763 2870590.042 2341423.559 22634634.514643 22263327.843112 22263049.748705 7839873.324 11829993.539011 6008545.387 18339610.604653 31399866.745610 20481883.274668 16587656.958714 29689375.286510 13061109.510112 11913075.522857 15545223.346120 24150914.938787 4-Hydroxycyclohexanecarboxylic acid 5946498.265 32052418.175675 29456940.862349 3510526.879 1585307.343 1182798.307 23112872.375099 23702204.325927 23720333.794952 5837038.308 12905688.520001 6908245.785 20000756.540500 26487636.370236 72697291.889733 32320488.457059 30745220.244312 11333628.147094 8034399.116 18528591.593163 20592048.160108 Methyl (R)-3-methyl-2-oxopentanoate 9950603.382 91716539.637918 63914890.989438 5151422.766 11412786.399995 14089454.328409 26957038.207172 27276157.738356 26958627.886721 9358806.231 5984407.67 4661470.854 11601936.334998 90847737.979784 29312491.119582 230907086.475246 61589863.405820 29275246.466664 7680138.97 8603754.122 17634443.704018 2-Hydroxyquinoline 120937783.653864 176300433.281302 154906025.235402 107030068.643052 47909890.784138 53114772.891964 184045961.983323 186069268.549958 186053437.434484 259290038.289918 198387867.615736 155685902.510287 406002914.607906 334531580.303266 282880677.513102 155610404.488262 126109654.058487 129912848.867483 189628246.516703 163820188.337228 127277370.392513 4-Acetamidobutyric acid 7883065.901 14610901.567528 20787966.259225 21647374.959075 7952803.094 11527316.332145 15883834.209470 15884641.263716 16093257.592553 13584280.376054 25134842.457375 19710258.690158 24273872.419537 11987040.462839 17733019.162231 21702846.015836 8733608.762 9101287.302 18091908.716360 13458179.395775 17574403.816888 3-oxo-5S-amino-hexanoic acid 14744417.292694 46070389.772616 14493166.643847 39679198.795137 4329457.853 7007944.316 15178143.234511 14911544.987480 15180267.901395 29867732.506920 46937686.649496 18766132.930179 25356370.967496 17120563.335173 29914086.561160 35937508.316227 18842465.774462 13462033.154974 7364624.11 21463916.628200 13029579.309088 Oxoglutaric acid 552762.7236 26868583.485202 26420245.821555 1713600.807 1344871.191 897152.1778 15617728.445278 16997986.964113 15517302.615382 3021229.863 28884625.681022 25526664.679200 12569413.635263 28332168.838030 40533914.301041 38197483.200080 23450146.804967 8272247.314 15945398.741835 33062901.871449 26034527.335115 alpha-Ketoglutaric acid 6091365.852 53119029.591490 31231622.898537 3063753.603 23671017.756680 32023493.330695 15766908.270315 16027325.533743 16028436.776394 5817233.233 6344414.767 5678015.821 11851424.352560 33928555.699442 39646445.152959 142457636.849324 45058431.893901 17117274.723482 8394260.787 10070580.752730 27965300.559567 3-Oxoglutaric acid 9055955.189 14038659.424151 14476347.793354 6426372.67 3945074.29 4231215.428 12837584.111284 13331497.368770 13328814.253014 9155472.401 41734110.469077 21950664.259976 16536436.348345 422704.5741 25679663.626196 855287.7742 13747662.908846 8112971.017 20621551.028647 25101807.119906 11278010.676757 A-Ketoglutaric acid 26519141.911361 73791503.731242 126802742.908862 16866489.507384 26551985.863905 8777424.692 87479623.866079 71781896.228045 87418471.275105 33652238.832120 29610506.164681 38587676.922941 37809168.971385 130587265.955105 117370226.033050 299030649.508580 136673611.129154 71806761.098570 28849369.377623 35969371.954000 23901908.471386 Oxoglutarate 11269221.727824 47576657.281442 76022187.034020 10021679.082725 8563851.795 18757583.951473 34506360.176772 34990763.930977 35208213.039495 16455663.832500 15774590.077240 11172691.902791 23544510.183091 846444.3682 57837385.983267 235689114.012404 74512047.737058 45889389.710288 5480108.713 19296126.907701 9716008.643 3-Methylglutaric acid 13779252.677753 33230222.120376 32710708.650382 3210978.555 13018563.406756 7062677.392 19817713.603957 19495049.988052 19497822.914019 5996396.748 41153254.676001 29288706.872665 22599162.578303 24505855.186195 49743092.014969 26435074.704835 23349297.886452 5307876.463 16784231.098357 34356433.296053 16721643.484401 Ethyl 2-hydroxyisovalerate 27681719.827995 17784310.411745 19250574.649617 27615168.297556 4060042.621 3335150.9 19067636.529730 20031631.234373 19223729.828320 18461345.693294 48991303.657723 16525087.268911 11381957.130416 11505464.442128 31577933.198443 15243016.321995 12749632.057625 14264093.527013 14052941.100037 27546721.814759 12462156.848902 Indole-5,6-quinone 359380.1828 2054303.069 1369859.11 430109.7767 784810.8105 548784.2414 504097.5478 490083.513 653818.0568 698848.918 1968577.444 1212332.719 948649.3235 1750274.671 2428677.437 1542757.839 1451762.939 654385.3978 920088.9203 896865.3658 486361.4812 1H-Indole-2,3-dione 2206394.315 4067006.557 7076055.029 5911141.75 1799855.367 583014.5953 5285877.668 5244716.149 5286201.803 5531775.775 9156080.282 5616527.651 6819046.692 2897250.628 9829654.894 3762596.641 3196727.087 3460654.741 8907327.735 6921735.045 6242976.699 O-Acetyl-L-serine 31202814.727472 144730503.165145 135321193.569283 136747787.913029 58086837.253701 26232587.814204 101090900.026461 104926077.122912 104870153.303508 84211794.177307 150598247.915451 80570233.326844 259536036.564292 124962292.516166 194537887.586734 158951480.021525 153742578.771085 78814126.733920 160540749.626954 68104145.447342 97472029.781680 N-Methyl-D-aspartic acid 82854138.384973 741411511.854347 788402078.795537 358067360.506670 582023025.084457 289726417.302615 557021150.441710 802172438.030500 801486278.513862 335712727.257154 235926408.697042 279156684.160150 580067163.929300 1151671961.050410 807663689.887303 676210539.446556 842641306.682020 418804124.954311 583528938.884739 266641000.650559 369853349.427425 1-(2-Furanylmethyl)-1H-pyrrole 44616489.248439 33587217.271826 64539816.158498 58661537.586577 13785911.121556 9551237.14 55304828.247980 55577339.874759 55573606.107014 64490517.268762 67791382.692232 56943064.902890 59834051.775095 30017598.330208 68358368.786467 73712134.726134 78182199.347061 65871271.442417 51574711.875381 52647859.126139 33485229.340546 (S)-(+)-Citramailc acid 74590075.008786 544316695.259925 329935124.399284 79597000.370008 29280411.735528 15258560.411383 180555850.695151 184916798.953716 184905104.779430 103159823.974510 198936011.671498 129085642.928138 150292277.930338 146177670.681831 227308637.767828 251214847.799264 184988045.527178 97464255.338039 108189052.882138 176834309.370200 172219962.029072 D-Ribonolactone 56000070.564870 166816856.791179 173441731.715878 64317174.522304 32237073.195793 12469038.935300 124202292.188933 125838146.381951 125836698.075440 47324316.770498 76259918.244204 60352131.816457 99713940.968145 119044514.845538 221676573.767213 335467968.954489 131184344.890126 75131875.297007 47852533.683903 67848209.543631 62731071.773507 Citramalic acid 49838924.148366 503889633.376399 504396874.794125 78005215.479159 40622809.852227 8866338.982 252311610.584982 256207865.438980 256142839.928672 120331061.960780 285444738.430477 132645557.752185 213258748.631067 271560104.680780 477866372.595666 779605138.203673 197250983.748402 76765550.515075 127480762.423552 214265686.754656 87943895.458901 Cinnamic acid 11021157.763915 1385066.186 2380891.214 21502213.386588 1103347.904 1828095.985 6400468.537 6400552.008 6418894.779 9863012.834 10339321.557968 6490346.843 9240950.776 1305138.149 22502840.866428 943665.6285 2233183.828 2161409.032 1310688.067 2156059.94 7175249.957 Glycerol 1-propanoate 10286331.299212 0 600956.4176 4026120.763 0 28518618.567856 3116477.486 3991188.017 4136011.034 12286439.385478 12536321.785926 3863870.817 4282255.369 0 59437830.036922 13713983.595802 0 517403.8418 187105.6966 1832176.16 2433725.229 Mevalonic acid 30701664.953870 30675496.077274 22937479.690996 91518653.146489 15872956.471661 23421582.985153 50147237.378499 48020844.600460 52350652.419682 24908181.407028 29165986.146642 30088000.122057 27552892.760941 9629550.045 179114694.910725 63428881.425325 39696043.808357 8348595.682 22972575.367797 24311273.006205 17748148.277466 D-Ribulose 1408643.045 4645509.05 2308405.208 2707119.832 603002.0859 420130.6752 2357934.345 2429955.941 2429984.372 2330196.172 33666671.865764 2474906.605 36175279.564754 1124555.788 3476847.266 975741.2068 280137.4264 1956083.727 2869285.082 3714549.114 4561823.501 RIBOSE 64321902.186317 52906212.293521 77321343.481738 105718969.179468 32144303.321919 32382378.549354 90619266.418219 91821534.153732 91836572.124285 70436893.473018 135793482.207789 76505267.979249 85211404.901575 49034081.518427 141996753.115724 71400832.960949 64074657.967988 67449178.613883 134795180.259409 87939559.960401 109543011.106694 Methyl phenylacetate 1354486.818 6108650.551 4477773.079 1718622.718 253108.93 118835.3682 5571511.001 5455527.535 5571557.909 3844692.066 10915446.546729 5213440.164 6405520.627 6578689.887 12823884.184703 6467322.07 3682500.235 3717025.115 5198862.531 7594800.052 4937985.779 Guanine 0 846408.8477 278406.4953 164339.8617 0 2649798.256 539039.6282 536877.5375 649122.9371 274035.7802 0 155292.1158 0 2144004.144 512543.4899 906313.988 893622.9748 1177078.227 462174.2007 149192.1881 0 Leukoaminochrome 2349230.777 3871614.327 8258233.144 4703600.683 1774037.224 1974228.113 5502483.456 5465608.491 5892806.25 6306649.403 6260375.331 5444485.902 8225552.212 4591355.495 9687174.135 7360472.22 3457997.515 3413542.237 13674857.306532 6926355.308 5654484.68 2'-Hydroxyacetanilide 7943508.417 3501030.049 4605754.998 13594934.544181 2214676.203 2990164.717 8913678.908 9889382.906 8923394.462 13906242.984701 23295289.728544 11539063.478802 14646961.298929 3818169.196 25905205.420906 5805013.537 3573032.723 3358630.075 8305685.404 9322725.661 3823710.423 6,8-Dihydroxypurine 67724595.316038 277362341.079510 263528537.114465 48371025.663467 68631641.482589 87765935.527753 175764419.277054 178576252.882369 178574994.600980 130132114.687758 125948350.707237 109937733.278747 157883435.544999 296422478.811798 210203278.412574 368221920.617011 251707690.200783 159056434.920770 136871558.041073 140149781.976799 73118549.125435 Xanthine 461393023.941885 1079453371.584090 941433663.807785 269407774.790518 398344179.271979 346613177.089155 770247253.678040 770638941.235758 775327634.894792 500490785.451492 555122107.944160 479165081.577161 672142713.623984 1146699275.478990 915846432.810645 1361819402.314620 1071849327.317100 634551721.058824 604477190.977566 718972758.985667 355004726.751453 Mandelic acid 3808396.618 4883766.655 5523423.654 6047006.944 3763074.603 4409005.451 6190282.115 6194988.297 6343745.086 5898487.623 13014072.431330 5420482.886 7938637.117 4642667.783 14001789.753730 5434516.3 4364501.695 3904347.471 7034304.618 9110816.934 7210285.376 4-Methoxy-Benzoic acid 6438615.039 25096324.649525 26297937.435511 5415461.706 3756493.089 5178288.48 16301148.573586 16302322.201522 16625979.600790 6712949.965 8520887.607 7289493.729 17119363.280710 30666946.311010 47929523.210087 19960986.199320 13846507.563016 9327820.717 2010303.777 13142190.122709 46814167.854877 p-Hydroxyphenylacetic acid 10595261.005105 24673249.410436 19267482.117658 10863870.404680 3582439.273 3177830.51 13906706.591132 13903372.177283 14657247.513375 16901896.465399 15367920.815184 13584529.101780 20697199.265267 16997924.103050 20111369.825413 21768413.073978 22556062.364118 10675508.456881 17764729.024788 31483313.873340 20472127.813641 3-Amino-5-hydroxybenzoic acid 2137177.458 1514870.294 3030436.544 426627.826 2129299.332 1734375.184 2263995.773 2381628.828 2382114.235 791675.8223 1240496.254 2175714.518 4631571.666 3599489.722 2105069.867 610334.5653 2840107.297 2796473.8 744626.0081 1711593.532 6427765.056 4-Methyl-2-nitrophenol 5803263.399 4924474.568 8857345.466 11092686.680772 33490010.030676 49235436.884713 11111648.741943 11117460.851506 11447188.142231 14293289.177639 12257887.619290 8476780.812 13006692.075782 6776572.465 17527189.446157 6194566.178 7539335.998 5899451.112 12817166.731189 13370347.349306 8401831.419 3-Amino-4-hydroxybenzoic acid 23121302.794180 18888404.815061 31046970.250351 7573973.072 4474236.315 4681912.609 20600840.952481 20230945.857243 20600043.658793 28317233.952360 7853102.04 25243306.365497 45661461.056957 36240991.662967 19134917.656068 7494726.788 14629126.388414 22239042.854440 5829552.599 12218149.451656 58527352.436986 Gentisic acid 43245668.694632 23554926.831639 35230637.349420 52260866.673292 8344500.487 5541526.314 24445517.545141 24140113.404018 24769520.908006 11568346.547964 11892006.293706 21735590.067080 1204219.609 1423228.195 10224619.906249 49034756.958066 35470038.939639 18568644.299205 49505857.428065 24433292.229458 1735643.646 2,3-Dihydroxybenzoic Acid 61552702.094044 42094984.453589 59251347.836418 57248956.071913 18361017.554264 10137252.134031 43440187.123621 43439769.470636 42908087.663313 41516896.845446 70205518.723425 41319117.948605 61677489.726978 25988203.115853 51621190.651444 30519220.432074 46675773.105603 34775508.329824 47574990.747956 90720688.990322 42089484.838064 3,4-Dihydroxybenzoic acid 48922929.454176 11137847.754312 16725769.704248 44646411.594851 12028738.506976 11872449.333713 21969647.810763 22219801.336677 22216848.566328 14820804.711050 13585990.276336 14602040.576029 23007485.334188 13312190.463069 36364483.675213 10828999.429299 11589368.075561 12258660.652778 32081428.932167 41664505.093625 12829658.972701 D-Histidine 3290061.478 3727869.104 7073995.933 9699235.462 3470378.634 3657659.377 3831075.939 3831617.872 3966394.543 3334794.998 4144297.985 3755287.62 530785.3487 2530594.277 4365640.516 4004579.287 3581154.78 4102647.359 4296531.797 4672381.285 3700470.968 Orotic acid 1823231.398 13741654.860701 11247363.980526 1535438.111 6101628.417 3060310.024 9011981.603 9049175.963 9551524.924 5707692.621 1760123.168 5859593.079 15582509.333227 4323400.53 13168274.499432 18769222.028851 20498224.357741 2399655.028 4003851.573 1697724.854 1544555.591 Ascladiol 6545645.24 21254545.080399 15163388.277071 6609764.34 3332620.43 3288143.869 17114382.442844 16851860.609122 17042762.151937 9773367.362 16402730.274527 9791512.531 16754958.872639 14702794.984154 20895044.262501 20249337.505304 15949798.094873 11852788.244520 11246704.619132 13103903.407798 24877351.655743 2-amino-muconic acid 671751.2011 2364587.28 1329067.54 5125532.964 2812712.657 3190178.794 1413602.627 1476611.32 1416263.51 1230999.878 3872538.922 323214.9433 1110477.723 2503199.729 800514.455 4099375.333 2414966.871 1629305.705 3690216.9 690897.9735 1481313.284 2-Isopropylmaleate 5752274.124 13434531.613404 14525322.803432 8734477.739 2589897.272 2000684.489 14460910.585169 14754700.536156 14317401.728532 10878658.023924 9717823.789 5246829.256 8458535.613 15655375.219753 25480176.877258 29097946.864252 12101649.634140 10012545.990785 10699811.431773 8905668.126 7479913.807 Succinylacetone 6039983.29 11318268.478044 8861750.558 18767061.524483 4080851.135 7684736.806 10420618.182898 9865500.938 10579417.659471 12600454.509872 12243470.302985 6572958.291 13116284.841905 7285228.699 18174956.361922 22384722.373137 8745502.463 7866668.713 6495574.309 11992840.201516 8658581.864 L-2-Amino-4-methylenepentanedioic acid 28668203.479996 38527640.174761 55461836.604843 40984745.349849 27088895.866063 32497667.414971 53804684.586193 56180569.114159 53817440.360491 51924707.978843 53756088.077774 36790323.913695 57658195.233500 70158549.902475 68536859.805806 78983365.245615 67883934.296045 44532290.368463 68045483.427123 42065081.294219 22124325.135236 Calystegin A3 42002889.974395 74673721.810116 53039904.225009 41268056.060895 25880031.649487 23431419.987788 69394416.343186 69403263.580606 70943134.103117 74509771.620646 117686721.682209 47769022.103040 83518594.646818 88903654.027430 56535124.008928 88779942.681918 42469841.970160 78268469.230716 72057568.267511 87611746.356318 47355927.792576 3-Dehydrocarnitine 13314468.346257 22172538.908891 17291234.171047 15472825.336696 8917067.219 12160420.845856 23990905.974674 24153628.883721 24151915.483127 20171713.787015 35678868.971869 21838992.636806 26856718.536985 23180729.197458 39197206.525605 41913453.855210 20441815.572889 16144051.031438 21173186.768301 25199577.332471 15649075.907643 N-Acetyl-L-aaline 24712367.118415 39937527.125788 18883421.814509 86257394.571330 16494280.672820 9841048.146 23783171.983284 24556404.979606 24550693.942911 14126693.584305 28320283.684799 24515115.015093 22830783.953902 16419463.200885 35114944.356314 29792049.904073 14687401.067456 12097575.945688 12850125.232768 19043200.096132 15863238.733343 6-Methylcoumarin 2408254.085 2111272.076 3906410.595 3333148.564 745160.8305 1465754.291 3534543.294 3534103.038 3641680.407 2763646.259 4809389.213 3011044.313 2802708.543 2473495.497 4200296.174 6002287.221 2258917.146 2609659.772 7424864.777 4070335.147 1439024.995 3,3-Dimethylglutaric acid 17115222.271818 14036584.096300 24331324.131382 16979934.935220 3449757.689 1787145.099 23195108.626281 23240237.584697 25686643.972451 19946475.411478 34128412.580353 17935305.499925 22076921.893537 17981734.951409 64462213.392259 24051653.125417 14280530.900610 8537814.496 9688919.09 33279217.495044 9920452.896 3-Hydroxyoctanoic acid 5688286.133 7636064.223 7002186.018 6384205.593 2985347.113 3377325.6 6434895.865 6436898.048 6738564.775 6279934.776 6902947.043 8216007.631 8844850.288 5250268.615 13118063.853534 5649050.541 5346495.405 6615396.482 5089658.949 7444930.162 4474602.171 Ethyl (±)-3-hydroxyhexanoate 3795362.747 4155215.194 3577794.097 3533623.768 2023452.433 536917.6941 955637.5304 2690711.54 2701224.014 4815457.675 5136821.863 3980528.635 3639072.523 3118154.616 5798695.491 1970421.859 2568175.241 3536406.654 3053521.626 4562999.083 3470855.918 4,6-Dihydroxyquinoline 46044491.786630 64436809.867953 80015445.308919 61675933.680315 32185535.984768 28293206.368171 73054115.095273 71408576.338674 73057055.127898 82526447.144279 81419528.305335 66153109.503332 98454657.756947 101030603.177522 112774071.835691 75325336.628266 57631370.470450 50216499.970385 80943667.965541 86429067.834065 50707918.278081 Indole-3-carboxylic acid 13896094.606580 21734824.980574 45865133.734473 21406757.151577 12783863.079246 35289882.355303 38931606.350083 38939981.697645 39708769.152524 32153086.165740 31659758.365419 24178155.215512 49504056.630749 118336378.322724 83586180.194424 58405988.603178 22282076.443557 17938748.509602 27187153.684876 45341660.732258 22394502.797614 2,4-Quinolinediol 8695458.946 9431385.813 18775762.337456 12974850.991892 5010549.396 6317042.072 16138865.523997 16645599.783649 16640539.479093 14713280.679074 22331164.228289 17001135.465891 20146381.336107 16810135.110824 26365744.746814 23178929.811256 15970208.580304 10291458.662217 14447916.957954 17207458.239129 9980324.248 2,8-Quinolinediol 6940349.799 17369970.751503 23795808.313107 17391458.912623 3970837.823 9380438.047 20583350.494549 20582619.165897 21029406.320953 16774556.305784 25300320.553695 29369744.991559 31794129.873992 14280850.681688 34830885.818609 14678239.474096 9874677.377 10141138.294235 59382692.430067 23798119.061934 21995929.988431 Aminoadipic acid 33038091.577091 69311150.524059 86861631.259080 126724432.312183 34075504.821401 23505630.240314 94828964.945451 96681022.998132 96665999.232219 87804929.848315 136257333.772867 81493766.864037 193595337.244510 87490347.218009 135304280.296993 77117340.411533 88877203.391812 60741372.021432 156460499.834019 52947200.578311 63529481.534066 N-Methyl-L-glutamic acid 7834430.394 20130737.915296 29139222.228652 31130663.482901 7659401.249 7715761.875 27308758.760278 27317400.613102 27615810.886473 26695920.627415 43646367.720095 23071999.904229 53932536.769818 26798236.488184 47924582.224002 30797959.078798 20844781.217918 14544955.490429 43888398.795650 16801826.673803 15563354.077218 2-Aminoadipic acid 37260864.971538 169394225.306235 192060206.201380 204005923.862250 38734030.396623 43427686.610313 190427326.596833 195916030.286310 195833348.147069 155589413.476541 212614301.818015 124368019.498823 385751682.661605 228505521.860587 417363212.338549 267330524.431608 150717051.486995 72456177.032949 265873239.894350 106227842.562292 56985978.639039 2-Hydroxyadipic acid 23423.81813 1498938.357 503956.1639 4880735.291 4839746.836 1057017.421 345851.8489 1451158.768 1434998.608 0 93009.48981 1399798.35 598328.5848 8067700.151 8683777.441 2477689.988 3836645.91 1804884.23 2758798.384 571396.0445 447044.803 L-Sorbose 56289693.337104 45634871.479199 67008248.534112 49646462.622001 13627453.412942 28211393.313003 60697191.054905 60786214.178016 62398801.804542 68983370.339875 126190371.818535 53341821.005898 63728219.901690 52253756.586094 102335520.172295 61217206.895491 54180301.967148 41746028.496432 68538340.869392 89104443.922068 43778063.047564 1,6-Anhydro-beta-D-Glucopyranose 63198692.294357 65755577.518284 65527636.045138 78030072.571271 23780471.541979 23988393.318306 65730089.891393 79316893.973660 66176535.514995 58693396.776513 73773316.343628 85331775.448560 62486392.153922 61792861.643219 117836257.159450 58958147.195921 68928313.580769 42156844.737683 66061767.736289 69866390.622351 51824694.284983 Meglutol 45803630.655299 187005792.728229 128594734.015003 64950751.059179 17822079.773171 17389766.939280 84342922.347314 84348188.126407 86828883.321794 57432671.863385 62541835.592655 48913137.216349 60717110.191539 99194868.275826 140409911.773620 110398637.385768 87233912.191463 45958117.023766 35148960.715443 59464262.586865 42426794.396769 Dimethicone 26818466.071113 0 2277084.893 68192963.466985 3647253.466 2121216.44 26192120.290450 26196378.998269 26746339.232931 10494216.982729 62000235.660488 13200403.577182 8967460.62 0 230845495.928899 0 0 0 438867.986 6358391.415 953561.1322 N-Acetylcysteine 771436.6767 390917.7632 323093.4841 6239373.238 141522.5094 325368.8007 1345828.426 1449044.714 1344631.19 889053.5907 1212230.759 834922.666 869105.6008 132759.7833 10736747.539477 167921.4034 284114.2013 152959.9416 219665.909 1400093.89 516506.4237 3-Methyldioxyindole 1548967.938 6236895.004 6817742.557 2058125.836 1845474.782 2002536.307 9268186.206 9266587.155 9167838.7 8753374.049 11481828.958002 8825338.471 4343201.907 48358768.796924 34785608.892983 8998457.317 2499383.123 1962786.25 3770942.6 11228663.347774 3002846.752 4-(3-Pyridyl)-3-butenoic acid 141587969.087274 210681783.421566 209530204.127601 181273732.658659 112362981.215812 94274990.934706 218404739.851273 221639392.215657 221619029.606506 269626335.582532 249926959.967345 200406362.662300 281376554.952670 362277340.090234 333108285.174630 180836831.387621 156933349.211427 136966432.164281 240957461.841357 252293418.868793 170983757.661346 Phenylpyruvic acid 8232151.198 7960211.52 8907176.853 6104947.052 4386982.463 4627773.984 7890168.217 7836089.673 7873491.703 9058013.055 6437483.87 3339285.849 8983292.105 12890541.362645 9358275.476 14212024.637118 8919611.649 11418943.744162 9290363.587 7397359.98 6966327.821 Coumarinic acid 20965687.513365 23827464.872352 19709197.750443 20614347.565354 17537732.050841 35400715.926110 21041228.367757 21273155.954051 21272191.081623 20295933.951364 36193844.595981 20088225.210085 21175422.422168 26771459.902180 30622338.246921 39602702.698827 22265666.693992 30972363.534003 27167010.773215 24924702.933174 33874460.418490 Ethyl 2-aminobenzoate 76953127.022210 177147555.133844 108220246.155753 33886470.323515 70706990.722869 76812549.150355 102119140.216407 102729263.398492 102728753.702848 88791003.993937 81973902.510778 89438827.094894 122646171.741363 180145872.976651 163576237.830895 112338201.250434 101784403.208074 96529959.409089 68360757.397920 115162320.122971 67605633.127064 1,3-Benzenedicarboxylic acid 66523638.655754 63061791.165637 116151826.525971 66815403.865560 29417778.955522 43249935.995178 88388661.651695 88402825.987318 91717911.844352 138440976.206473 111745991.042982 113266065.071778 132278025.629026 112304066.668527 170052182.777736 123994803.956113 59264661.335820 62547522.171385 74939567.077056 121763293.243761 59278723.243371 Ribonic acid 55469748.816728 21759248.598469 52731413.978302 21348717.222514 102146926.791860 90195832.216378 23799690.261305 25466280.912423 25409711.215914 16601442.592212 10981028.128963 17418393.022903 16764512.999762 18275061.786986 19871983.772557 17421173.532554 39867143.006685 26979986.044187 26267517.555132 15763093.733630 84585963.424009 L-(-)-3-Phenyllactic acid 2257084533.787430 432577079.007889 384674040.439644 3475846062.771360 688358356.999567 279359767.613338 1178252513.925380 1196315982.504380 1196310195.413980 1697085341.109780 1838751030.738340 1244921086.148090 2812022326.339270 248489030.780431 1661075951.330920 80912265.197968 93784849.122595 354421611.331123 2172424905.015680 1380454024.858960 784402888.493020 3,5-Dimethoxybenzaldehyde 9491865.031 5187722.266 10455196.494410 19640794.037431 10680075.334597 6896186.309 8322844.773 8315471.342 8925426.407 11665846.241473 10792256.664560 6830846.951 13045033.761849 5587962.703 12673747.792849 3378440.027 3460699.46 4131136.03 15334616.150453 10251943.009325 6622772.126 N-Acetyltaurine 3045123.756 1069341.934 6685015.576 6016748.502 4662462.235 6762923.07 3306095.948 3305433.576 3435568.678 3241922.513 2012020.221 3076470.871 3075237.23 3270221.253 2645727.624 1907793.231 4107060.027 3616195.331 2744035.808 3838183.309 2326972.055 Homogentisate 3088000.355 2073516.716 3880169.885 8285999.055 3012756.752 7238483.091 1326948.209 1863098.733 1401880.397 6983423.827 4725453.389 2955936.778 4315943.55 5069541.366 1372032.686 7870488.954 3062780.95 1759234.21 5015549.145 6008049.46 2377813.43 L-2,3-Dihydrodipicolinate 14208543.960660 17465107.912508 20069844.822826 1595961.726 1345066.166 877196.7533 12697164.234903 12771156.852308 12770899.724542 17536569.212691 3615484.519 14467592.878247 38472143.096812 29778726.690324 18187337.985749 8845402.567 12105570.159189 14751273.054689 1401845.363 5894109.663 29641621.818796 Gallic acid 4589649.691 3746556.531 3895945.79 3902374.108 708024.7292 1132228.157 2907537.908 2905576.974 2537437.55 9783473.945 2756044.121 1735852.051 3213015.077 3665935.188 4288121.88 9251630.569 2662579.74 8793598.34 7253462.533 1844793.658 1189682.791 N-Acetyl-L-glutamic acid 5333986.908 15098051.480302 15246488.315578 7904732.917 6682762.223 6765391.204 14437684.536503 14201065.182138 14439399.085419 10684471.704179 15316581.420203 11194740.188852 18507822.431227 15294811.994679 17769178.970803 16658575.182667 12635852.033748 8106402.966 8797474.231 10011872.531428 8262822.271 Tetrahydrodipicolinate 8361689.112 11171277.735155 15017750.389243 10777510.692828 5605919.734 6728664.43 13699789.103072 13716427.880007 14942409.965170 15116664.567173 14261567.276584 12492908.636714 10393822.749498 15484734.276075 19551247.777773 15553973.159672 11060662.549682 10603714.021711 15175471.402491 12480092.960230 9200999.91 3-Dehydroshikimic acid 10792346.798179 15195993.451056 3032701.177 9563844.099 890922.5735 12075827.812563 13623224.917560 13943412.588953 13938615.855626 15155310.865211 12813792.415895 12689360.930954 34642038.501057 21383377.281938 11647561.985850 29732620.170200 3700492.479 21345639.528015 12819652.872039 11782312.892205 16588851.254098 1,4-Cyclohexanedicarboxylic acid 7952439.835 36290823.819602 35226131.132840 8900266.949 4909067.974 4832359.462 14527834.961713 15002529.761421 14997541.713946 11719227.082104 10466617.343580 6853646.383 13344930.037869 34229873.417181 24332491.073121 80804746.685393 33253145.195821 13423539.772833 17503030.370157 12803299.215433 11104326.275105 (2Z)-oct-2-enedioic acid 9450022.439 14023124.173776 22711696.958824 11388281.997465 6971346.39 10618262.904895 16341095.763855 16461696.921162 16534103.480845 12364733.591382 14284788.515484 11322195.512546 18065310.669658 15633441.648442 21822957.236390 24541221.837697 19562234.792437 14507952.577341 17664616.970868 15549040.688314 12270015.210153 N-Acetyl-L-glutamate 5-semialdehyde 42738349.808022 4476027.36 4324912.995 50098365.211870 18341588.734808 20371466.605602 2223113.048 2917252.989 2915752.966 3575701.599 25767824.824474 1256672.889 6639662.942 9747502.518 63725511.857040 1537383.515 6311595.284 5835103.862 3292054.83 4695382.226 3372248.711 N-Acetyl-L-leucine 35101261.702586 126850046.101145 49448875.727497 145925670.420501 20016536.957142 14463583.588416 60779131.543926 62785468.219722 62784493.505361 23229591.863291 25353605.895283 41543714.618159 45484135.900408 46190057.954895 49931481.990944 87993597.237923 40709652.122913 31268402.161407 31054047.632945 35204330.110196 41499426.786149 Dimethyl adipate 4061122.608 4380476.509 8354483.832 11690615.482419 8616867.311 14428324.178719 7396661.587 7397413.762 7515867.214 9809532.814 5650332.231 6489764.746 8991016.477 7216699.192 5263631.222 4279011.364 8936269.17 7833676.382 14598584.136736 6221029.226 5557090.468 Diethyl succinate 9772077.378 2095667.222 2723121.053 23940444.237017 7804049.919 11368091.555201 9232314.948 10373821.003315 9236691.277 10528323.731232 13149985.353591 12822206.930549 13966275.524074 4437491.081 6502301.857 42936133.560681 6341016.29 7118059.684 14635534.248300 7570006.413 7535229.311 Ethylene glycol diglycidyl ether 6218382.044 2562179.406 7721790.713 5944260.769 3927011.403 5066826.747 5944800.552 5832443.963 5826892.006 6574793.867 7529830.366 5300295.995 9978958.925 1801308.487 7504594.017 1966383.732 5827662.686 7464274.554 7192062.699 6467324.748 4230489.237 Suberic acid 105559865.661426 153497430.067197 212299787.783223 96466590.606640 41006182.635116 69092053.036322 152109794.836094 154042845.007379 150772814.173963 148485545.301172 140928969.056821 126033230.853770 185441526.556054 170784385.651037 193116396.903351 223329637.722060 184130534.515279 143414775.013615 187692321.223604 171035946.149913 122798996.310872 N-Acetyl-L-aspartic acid 67229110.160174 101073216.935157 116632321.862337 86351291.403340 86095790.385983 57707241.707915 121268928.448083 121307506.757532 124635250.802224 112913640.201611 126303334.214262 113100019.999420 228064480.406424 86557737.320834 200298862.016178 90220111.985427 144708774.519885 99309429.905290 100634188.732274 126278278.079874 217495279.625166 indole-3-glycol aldehyde 4502705.608 5905369.005 6970594.29 2427340.151 6235140.901 5651817.903 5511000.733 5511138.81 5447899.964 3785235.653 4852825.65 6066811.179 6203668.51 7263072.452 9398401.347 4114557.533 3713437.921 3889408.306 3030040.42 4607777.558 19274518.693551 hydroxyvalerylglycine 8828925.66 20552871.588686 18870390.565884 20942188.336442 5250207.139 568185.024 13784510.126486 13096272.181640 13190406.766095 12340621.616358 15990649.332447 11099268.783633 1471567.111 13833446.168886 21735680.602728 30717463.522366 15112523.045401 8906476.36 948628.4617 10760358.019171 6867185.487 Citrulline 33061341.115046 62336626.485368 100044072.874502 78770104.627586 60414848.168162 40056405.129543 48948822.949582 56633663.374543 49032329.889003 78691952.311456 40495562.894021 48952948.515127 40396389.681651 139056016.113856 173736575.578497 69108870.969988 107321349.582816 45538272.972752 74837827.982771 15163699.213222 103783121.435137 1,2,3-Propanetricarboxylic acid 19228031.319127 21157015.934333 4730044.843 9662953.528 13230258.761833 11161567.323045 16183852.593371 16685068.062857 16662868.262262 9880355.557 17081884.180678 18204006.362864 13401634.376327 28118487.571852 28197577.163640 11801426.300612 11523210.515625 2042443.142 9335241.888 17811681.835547 15523135.902256 2,3-Dimethyl-3-hydroxyglutaric acid 17029904.534603 17217683.367832 25082908.396538 9074262.805 4781052.096 4229227.965 21029406.737025 22873199.330324 21036816.540818 23359548.484130 24551406.481826 29347897.955321 26464941.241519 30902844.714707 37705663.491018 27687580.485486 20410482.642428 16674209.951400 6149567.817 14498903.735837 10463770.041057 3-Isopropylmalic acid 6747175.51 24795460.036287 21303876.621715 12299571.544559 6548123.743 11055502.253040 17787077.715732 18225981.444756 17784302.273741 970340.1454 43373807.902476 11674682.012747 1190068.418 30646347.108413 59515943.842742 24095045.881783 1222030.383 1286143.678 19373008.469228 20546887.266469 9552454.331 Isopropylmalic acid 91568178.029185 77201684.843096 146330769.477511 294873794.075524 50214340.434556 24934002.066558 216722767.649100 218666369.518179 219289229.507857 395993701.550827 387524408.838009 185377952.663255 396331204.793734 153405155.171269 660791290.139732 112572167.756807 48559756.429308 123978955.596761 82025903.978304 251712853.449460 266098586.764860 Metaldehyde 11712622.360173 10278567.808068 13099611.700581 14686759.043011 3311964.867 2338286.984 12655109.248292 13066800.325672 12657046.863425 17223133.969762 27945392.436395 11591939.586667 18573043.614527 7413157.144 23476794.505980 13191341.429098 8699672.059 10861262.648367 19383811.152804 17234684.708132 6306631.811 4-Acetyl-2(3H)-benzoxazolone 10987854.735999 13995903.381488 21253066.633082 15891640.568488 6831312.32 7494708.635 15502344.845278 15835626.243378 15836764.094556 16425602.355210 17506842.656190 15079793.423502 17253065.805111 14464027.981015 29938684.137831 24582110.617138 15125109.132758 14327517.762515 21175567.972097 15729495.422831 10874303.052233 N-Formylmethionine 24229573.217919 41096874.260900 58824123.263650 36937294.143481 20668503.874669 10479544.751290 35848586.727632 35839343.591850 33624910.361682 38285088.613651 40227795.558959 34233170.303884 36605165.225280 34322876.252557 50466117.289478 68030792.481893 43216211.779380 35286124.682060 54775829.687077 32212845.003740 16276829.058961 Benzoxazine-6-carboxylic acid 6098819.844 7568711.199 11857345.517344 9479035.233 6159508.354 5455739.227 9876584.739 9875684.5 10336825.646117 9095116.49 13255942.605885 13189186.537508 14559020.444832 8990549.119 12512152.592544 8306073.515 6987550.014 7819394.647 35155707.857411 12567500.462062 8781289.963 N-Formyl-L-methionine 8010851.827 13272559.532799 17082493.393919 39036262.867332 7905852.622 7930700.237 10956002.627252 10957785.798329 11133223.399771 9071621.608 7285723.62 9831977.286 14611081.076931 17043824.362139 14708597.877669 14041938.880297 6948544.912 10620392.487392 3259672.24 10117358.564081 10835345.664136 D-Gulonic Acid Gama-Lactone 43108787.225167 94629652.747496 73854397.693141 32435315.689066 14296071.681241 10850539.673042 73345486.902309 75823232.800392 75814828.993420 44546611.665004 104134043.971776 68043478.479028 64389240.781753 86458118.242452 105590169.116839 75751549.880885 65673232.376801 52200702.373122 71132681.252709 88613023.797108 65442060.027727 Gluconolactone 61987555.286853 194548874.981305 178388049.457352 87747930.684870 25663390.233561 30490150.589263 161524320.917870 163691990.501020 164861300.940921 89635638.523955 160573139.392629 117625905.714063 141461556.070831 177472358.224472 179667473.799994 174805036.809428 124416713.276095 63663076.770808 149827538.299574 154857106.953730 6286961.601 2-Keto-3-deoxy-D-gluconic acid 10203971.269329 31563788.035455 22329957.996227 12486836.286203 3267695.136 1386021.468 30415945.570119 32935392.233713 32917463.352964 15322326.116408 69296652.960784 38379514.886392 38413005.805837 25213793.751777 40738036.342539 10770419.300727 26344239.345936 15708534.965264 39704470.906995 45012691.440558 47281631.800580 trans-Caffeic acid 5440981.737 3370372.925 6557767.487 5950738.031 2698451.562 677159.8049 7513741.078 6766212.735 7510275.246 9067155.587 6125895.703 5864612.754 8338535.015 6183991.869 10696915.128618 10904573.427279 4638998.941 5657541.914 6190233.211 8212297.874 5617267.116 Caffeic acid 0 1398152.014 1060024.125 5715414.934 4208836.386 12475285.260862 267477.2487 312719.0457 311876.791 0 0 0 0 2129691.95 8528530.156 7109786.28 4323935.108 0 194814.3027 0 0 5-Methylthioribose 1457465.662 19116522.923998 13500408.127073 11823001.088315 1277029.4 1001487.957 4528990.04 4930591.073 4910985.937 3861400.187 2880398.516 389988.2333 2203897.554 1861436.415 12954094.730437 3943177.299 1656244.519 181343.7518 3309792.308 1965034.034 162808.2141 D-Galactose 237135021.941222 172931071.348898 269889499.713289 236725194.356938 106932005.521243 113144943.149583 267008141.357202 269652050.436417 267374658.204929 291445781.377903 370311773.126136 217468804.178760 279242361.464800 192835480.097143 361685805.675173 261285076.974798 221160358.652929 146388831.289813 358115881.225979 340133870.685269 143732143.904424 Coniferyl alcohol 2352388.482 13602926.950358 20627186.078860 3891111.926 294897.8648 495471.1795 5500642.223 5631578.176 5630864.816 1837674.172 997280.7664 1008689.02 6392705.174 4241977.89 3779739.935 5487726.018 12019004.231032 3499166.731 6553335.134 1892454.905 2766968.582 2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate 4055252.453 2109602.651 5249652.267 1499427.243 1238981.789 2305231.17 5605814.459 5187952.792 5602419.959 9274603.453 5583327.09 5949508.446 7255464.798 6639983.277 6952248.477 3835113.556 3597561.305 5814645.033 5075618.382 5721300.967 5417894.139 Tyrosine 13176928.230687 9560647.122 15966753.113733 9474536.53 5785058.872 5905825.847 14903996.656335 15121605.518349 15123630.145971 16190064.737291 21064380.852466 10379662.542531 16592870.495563 11845923.084730 20625329.912193 15432994.513811 13015141.372760 8012936.591 22056379.782714 21389993.893805 8156349.483 L-Tyrosine 6003098.31 15955635.083861 11026397.335663 2241530.531 4354470.009 4507996.238 9671812.118 9554196.964 10306470.598655 6594109.763 8589521.135 6766888.546 10146918.280511 18427109.703316 12787856.018968 15734358.805155 11007618.174996 10012983.333467 8541452.691 10942824.186847 6491375.782 L-Threo-3-Phenylserine 2773772.036 6159909.938 5298441.475 1896666.914 10598248.992800 911359.3958 4582811.978 4586201.473 4730198.375 4100388.512 3861862.218 3707645.697 4802924.275 7260652.195 6923714.518 6428423.34 3028451.939 4576241.304 3982099.287 5147455.428 3509743.882 (2E)-3-(3-chlorophenyl)prop-2-enoic acid 18658757.262496 14512138.555903 33056210.072997 7468154.068 22028108.630497 18756685.750531 24150370.496528 24209431.225726 23869030.049254 37974247.699865 14853592.268467 25244537.710078 13923337.782899 35705100.374154 56576156.776855 13869054.344905 14290731.962436 31739474.778597 17401725.824410 17429025.135722 38894999.792965 4-Chlorocinnamic Acid 137594685.513044 113610378.404721 195428415.635619 68588077.438129 130226072.154323 102504901.090742 143580345.230507 143568311.856543 145621656.655135 197016199.765305 74626403.491079 157755612.449607 111137828.054322 194327266.863691 304369162.652136 89279223.317015 102224725.382275 206531585.454737 96888641.350821 96085240.187446 261038080.996069 2-Hydroxyterephthalic acid 7162609.332 6874165.639 14476809.184761 5521440.1 3964840.247 3365535.059 10524726.056820 10524613.085994 10695713.260704 12257995.261620 16573412.631092 10190900.676066 14517427.218003 10319288.090110 21480828.425111 16083378.581267 9994526.654 7814037.142 10470718.569129 11711303.738670 6347930.471 7-Methyluric acid 5168018.328 926556.8102 4630566.056 13441037.369055 4835773.821 9801970.823 6014478.328 6014613.414 6039845.651 15305795.819224 1420415.218 3698762.253 9673758.612 602597.0715 17250565.986470 2106794.347 1756391.179 1391654.457 12644950.520049 18004354.433129 3791683.33 Homovanillic acid 136282749.335957 8816876.412 18155634.938869 249044064.698488 42569975.345831 11498878.554617 76602002.449292 76766254.661270 77972235.453362 79996979.424254 98717601.685267 47830715.137037 59379884.453493 11188132.267996 212469742.229633 21158221.624464 13006020.305304 9110221.364 45236349.107431 72718307.193536 48487030.893169 4-Hydroxyphenyllactic acid 1444784.829 5225474.254 8515177.293 6463864.406 52962375.151028 114655342.594277 7180161.97 6289106.876 7169143.201 3621787.171 560594.3169 1796327.24 3876237.948 5258129.903 13130782.650652 12037072.511463 4348727.84 3754639.015 11915359.791499 3385547.25 1921663.508 Furfuryl isovalerate 7027560.562 5844418.411 11525579.306446 4411779.092 986217.692 563918.5319 6315314.811 6153648.81 6310597.829 5949960.395 3702013.989 1001738.002 5136151.659 12994005.866864 10422623.863517 23208702.101311 9328891.105 7310128.725 5515015.897 3538113.446 3730479.797 Saccharin 7635632.715 4630227.415 18867436.794300 3959202.835 1228640.29 1528739.487 6553949.099 6647939.738 6553862.788 7199695.958 10422508.136377 4202865.638 7881795.994 2587884.289 8656462.61 7895279.041 3826695.455 6007308.435 9101665.887 7741894.568 7509330.076 3,5-Dihydroxyphenylglycine 9701974.714 19918023.436183 21919532.229207 4901609.222 8282756.247 10732003.207867 14131951.277808 14163388.311623 13971605.817644 12863656.384042 9595770.366 8745193.958 19152766.206628 24753318.285282 20236704.849356 20853904.188140 16111363.708317 16208609.611860 3446222.347 4610919.555 27287848.072021 4-Pyridoxate 244264773.385433 411733106.933879 726867949.821460 470653172.317957 102990295.514635 140151951.248422 548406020.177023 548399318.441614 553740272.041970 554690904.000403 698208301.795189 392835928.359218 643015290.291929 596952758.934499 926499750.311954 992814844.576394 468091742.841457 352929663.693703 739534575.494650 655230225.969226 240162797.110495 4-Pyridoxic acid 51663929.492477 72720810.556716 100051780.870167 104302686.620774 24778790.289632 40970900.480742 86552036.861219 87882092.328866 87874929.745157 104257895.093156 91679978.270455 65594685.580894 103842785.793308 112898145.165227 133747722.329420 110344876.109762 80596856.713659 69455799.988033 124223281.916854 100826550.744278 52726651.602322 3,4,5,6-Tetrahydrohippuric acid 8006015.391 11707374.572735 10711399.563781 5692094.07 2219578.296 1268627.177 12473901.037467 12470285.471992 13151524.861682 18327516.636793 18063163.401170 6652608.552 19333693.017039 17466101.561913 18542442.907992 15428003.372764 8260648.511 16472283.972994 18733468.647576 16466551.406988 9784685.557 Ginkgotoxin 2974565.49 8734460.216 6087845.655 8380372.934 4992231.242 7781678.723 7554534.816 7675083.483 7677438.609 2712362.727 6566233.508 9619573.449 5815856.176 4745104.114 3101411.235 2704082.126 5374594.584 3177372.645 11534265.365413 15983649.330635 8712870.319 3,4-Dihydroxymandelic acid 20584939.494569 6233767.494 29968211.747113 34741889.975666 16017446.355424 18139737.024024 13026164.477483 13026849.283028 13152774.126969 18752932.995410 5795733.945 4373669.902 9226691.013 16131428.517150 14211486.867796 21773771.418447 10738351.010623 23038215.092724 8325031.816 9791568.515 7040299.803 3-oxo-C4-homoserine lactone 8279633.793 14136422.596202 17496852.581697 9734438.809 7275431.958 9908577.749 14203651.718340 14191226.883641 15235516.182712 12639335.705924 13288235.433094 9484142.472 14212153.191212 15317295.274253 23164726.913762 24666030.096238 15566056.951533 14495166.989341 15089126.958114 13232259.243235 15675216.685261 2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid 13152077.749931 22104438.753610 27377820.866130 18093226.485276 14425076.189073 15078268.374106 36108093.680487 36110723.765330 30521308.171805 27184567.184913 21332889.852357 19443177.737255 25410470.150515 29866073.304785 28577237.482549 29926553.371893 26641405.303653 22794689.596377 67980604.765513 20093989.980043 18418990.502770 Ecgonine 5031525.341 11035348.173199 8460623.204 4242068.337 5752203.435 9045753.756 9174488.712 9299013.678 9171924.086 6986797.231 6394535.761 5947174.047 9548826.601 9273752.639 11546839.567925 9544177.385 9400320.9 9876256.141 12082916.754715 15519540.825778 10116621.974506 Erinapyrone C 63277694.662703 59886317.594721 42387556.980007 98506463.851437 10251779.867712 3784620.352 70587125.049265 71269781.433428 71270999.309850 86096291.262756 77413177.839878 43788949.676537 92824382.822697 98310480.468074 66330348.121866 93544320.790489 57106434.499070 149289993.373925 117584397.824296 92518036.083169 133025055.865851 (1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid 11480617.865694 8712909.174 4186323.738 2316180.225 8061596.359 10744742.407603 9557385.368 7596544.222 7584068.798 4267016.364 3154828.686 2019435.355 18077335.218216 9846214.039 27188446.037415 37868102.741439 1584610.804 30023820.597322 33019392.146503 17153067.721103 5403986.398 1-(Malonylamino)cyclopropanecarboxylic acid 15609281.604213 24299717.729136 39061888.493294 18229460.949662 13079448.040536 13503774.025111 29554555.648165 29674991.253067 29675163.328249 26760068.657520 21951950.837918 18413245.964710 29872176.628615 42705486.461298 41906837.876003 49201043.012837 35733667.561314 28503162.245678 40581415.777041 30004394.821415 14715026.069710 (3R)-3-Hydroxy-N-[(3S)-2-oxooxolan-3-yl]butanamide 1974022.479 10350733.127870 5028674.982 3601928.753 5052196.213 4924760.966 4659029.796 5508321.593 4637230.163 3086924.883 3619693.758 2971835.63 9841966.812 5411992 4565767.01 13082565.139133 3028688.638 6495586.175 4812027.141 4825239.528 5979823.731 8-Amino-7-oxononanoic acid 15590074.805164 61715555.984454 14952564.493432 38570264.128692 4402820.242 2863631.6 18612564.534358 18168349.587445 18614090.652194 8956636.934 12874029.436723 11114238.332085 13619003.618506 14240442.852346 16824012.996348 39537599.441084 16572587.209793 7416620.177 7749814.391 4029692.214 7964146.758 1-Hydroxy-2-Naphthoic Acid 14044952.308961 8867761.132 8973398.811 12017258.553883 2879404.355 3861369.365 11804042.556645 12483698.767829 12464379.571648 9035093.096 45203864.460767 36020607.056867 16600124.395812 6175348.106 5972947.342 16546691.697134 6871229.723 13368472.262552 12045309.203593 21631200.233651 68429392.979174 7-hydroxyoct-3-enedioic acid 9519094.087 6542474.85 15828666.674344 13812922.752450 11686988.284483 13886695.722270 21167657.158355 21567286.240766 21164375.971700 25924898.505584 33582021.583060 7671589.309 41657353.301816 10012213.573377 33724791.213380 34403292.893531 5132343.325 7658564.824 22482189.078516 24258516.725184 31510437.852791 2,4-Dimethylpimelic acid 8637727.562 6134778.77 8852581.309 7817567.223 8104392.979 7969708.362 8555600.212 8554950.969 8267429.042 8766559.118 8669749.064 10933493.503828 8311313.398 8162492.727 8553271.867 8373013.868 8102654.721 4792810.633 8019082.466 8016446.866 8205640.296 3-Methylsuberic acid 42337742.767814 12203319.488658 9645249.419 7596509.601 7983651.81 7410205.035 8521465.651 8334371.644 8336040.88 7910501.957 9150428.818 7689293.675 8723574.29 8995776.587 8371892.676 6731765.434 6931783.208 4003389.342 8274851.244 7721229.244 8478163.84 NONIC ACID 23766607.948774 4492442.88 5019152.767 5579218.273 3079823.14 4328980.678 7172477.257 11540883.857628 11216053.590753 7021495.115 18135627.121886 11961186.304028 3620659.361 5711300.68 23995992.957725 13384173.251377 6083900.687 6848427.097 5993708.41 12891060.044876 6230130.471 N6-Acetyl-L-lysine 5353649.653 3281261.936 3185714.723 2987134.397 2717805.216 2152957.839 3180399.731 3146818.068 3146435.3 3081029.809 2920818.116 2369168.318 3092025.262 2954977.866 2965978.903 2797679.085 2939736.132 2984444.88 3014727.13 2923829.404 2710433.58 Nonate 6986162.276 5856822.293 5046188.061 4825161.369 5384059.356 6796293.496 5323262.166 5167988.474 5169088.982 152059.3574 5480896.204 6921414.254 4921329.51 5217653.537 4992788.899 5423097.772 4907799.082 5773041.106 5396205.33 4967137.587 5344025.625 Azelaic acid 2977673.254 2508273.73 2730181.155 2477229.101 2180690.994 2451240.649 2531142.306 2432351.52 2434413.771 2545232.176 2541430.189 4477374.883 2585327.432 2694911.226 2708718.113 2679562.265 2453445.649 5523729.807 2526055.644 2233416.448 2676091.498 2-Hydroxyquinoline-4-carboxylic acid 552076927.733393 724152313.217481 1134873575.718220 842267134.781534 305689819.874659 295181422.980400 880153281.302047 888049552.249363 887979131.288366 991176386.750384 1285069599.492010 948267911.804680 1013166358.981490 479352435.661306 1271876385.462190 1019615176.401400 891333862.320315 709225765.833672 1331075249.488860 1189934037.605930 706257819.724894 3-Indoleglyoxylic acid 13005022.727397 4275863.599 1030835.148 15923444.543895 6010113.849 7975668.261 4697762.855 6756093.661 5774978.667 6027584.207 11784430.131656 10194393.328515 81597106.882221 1914196.262 13921324.963350 9189198.922 1535730.692 4439102.795 7372184.474 7529015.414 15568402.867484 Glutarylglycine 50812846.348236 623340560.400729 540127311.245439 194665497.559996 102539449.972720 111326132.164823 424013872.359321 431370639.453056 431233589.238736 268261850.435597 208963188.135893 195160399.065546 743028081.415348 632361292.128187 959852257.215874 849852112.997355 534295786.758337 176723763.316325 303610635.236798 163179523.093042 145544968.619859 N-Acetyl-Glutamic Acid 85559616.619957 733935044.049926 508511732.300927 227335206.669456 222130418.373029 162253141.986534 481979433.744926 500774121.652966 500746606.977554 374174498.270578 382649467.073785 327238829.939618 838666033.583812 703494324.516832 879381181.571966 796280842.008374 622704910.299203 343367847.590817 356285290.505455 228310533.429693 368547172.861056 N-Methylcalystegine B2 54236908.918693 10201971.889036 106350156.564902 345156475.426028 15390781.380934 28830734.837950 191104784.784405 19530972.113289 190260555.538838 35971046.229370 19443582.498758 27284695.131830 548685262.428017 338717453.146859 528496246.916418 16933176.123532 6624705.354 11624681.051853 226524029.429420 40155839.181535 15670365.502450 3-Dehydroquinic acid 11750210.847388 2520235.88 5464649.499 6544084.66 5615759.397 4209360.927 1523316.582 1510211.981 623788.5964 1282312.552 2028242.64 847254.9973 1650386.304 3478624.308 3218180.214 2409615.165 1649409.837 2825801.544 1898061.566 980128.0927 7363505.117 6-(2-Hydroxyethoxy)-6-oxohexanoic acid 57788609.505467 76554802.064331 123659716.962624 93332663.381267 33703895.098507 31737871.900017 95855765.787666 96802658.893440 96795070.845160 107759876.121328 140304644.845481 104415184.962554 112075008.775421 46417920.061696 136977284.298075 110999082.358624 99524141.230505 76824576.771560 146248104.310773 131495445.427119 77527011.548734 Diethyl L-malate 12024556.411525 22960980.290474 32532927.863802 14510094.460990 15916562.737008 28545457.883827 25821710.057268 26121010.934937 26117513.439357 23127230.495264 20748922.814371 21489100.228812 27337164.880743 31716483.664320 31559514.558592 43273081.476458 28242485.052511 23918736.490948 33553029.590249 23827290.287665 17187941.468639 Hydroxysuberic acid 38733259.365339 85533788.542281 110149060.998492 54313946.511822 7023800.61 6737572.952 90374986.208953 90373725.458921 86923353.927470 193602823.312232 121503581.372214 38953735.008946 107703270.309364 104897809.237971 251445559.562336 101628405.201493 45884121.923233 49667966.919107 55304996.142835 57581321.875091 41597424.713525 (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid 869402646.285717 480164189.563221 1259976044.554980 1169529654.454010 257942592.072160 154613543.824569 992802587.233622 998745124.776057 997192211.330562 1120043690.634540 1276592751.356490 1014641509.548830 812149092.951362 274438125.685288 1195192451.880600 1512991426.204150 1630229369.126460 1316128927.903390 979285333.225919 1005742973.715440 568666361.139242 5-Methoxyindole-2-carboxylic acid 22820170.599306 66178827.858368 23761760.719660 43983225.088752 11779532.366702 8149847.228 22040299.674414 22179072.157978 22179114.352887 14197798.493593 11820181.981547 18553451.980776 18971748.569946 30588875.297555 26412516.497335 43790998.775408 24125954.183366 16888728.057083 4175950.752 14572670.204201 17581604.758904 Citric acid 13458293.881088 9189945.56 13349281.139579 18688286.214297 10147849.314416 10477063.912375 12132069.485336 12390104.057249 12139702.786385 13471126.799400 13398745.242936 12999430.026091 9720095.723 11946109.500563 10790371.620809 9445448.717 10649044.714226 11979686.122112 13738396.768901 8601231.607 11274021.476075 2,3-diketo-L-gulonate 7287184.778 2750933.244 7374551.255 3249529.001 4754497.95 6540764.765 6784143.748 6905769.953 9395129.232 8608747.752 3305756.601 5100887.792 16683645.932148 4615402.398 1346833.523 12641294.546796 4966523.14 6905918.884 4737972.227 10330405.712937 4679135.026 Quinic acid 31498720.235998 29903091.218115 42146578.250625 22652581.787206 503455.2128 6595138.435 17500042.781930 18137093.114283 17518858.737625 18564948.857615 27921092.230617 17472999.671601 21159132.092510 25233582.349587 22726932.700097 17923262.759425 23069030.073149 10192541.641539 23170144.778088 19652076.607991 49759081.592823 (1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid 8889189.535 517738888.249028 420726043.670207 24751392.988013 13134937.029757 0 250012474.132543 255533678.703447 250014704.393859 35699718.242571 116158644.693631 69216008.154147 183150806.379839 346097720.364475 681047778.063900 290774987.017568 300845144.552300 51504188.970195 54628650.676760 172084712.642811 220545253.289212 3-Methylhippuric acid 14143102.970414 21352586.049057 13217888.087705 13276030.378369 6842385.4 6354406.746 17178150.029570 17527136.416371 17176079.825535 21058190.479961 34388636.589212 15278202.654157 22764030.242979 22289359.845308 23286527.255023 21999520.216607 11104354.545332 17784422.383844 15489467.985865 21940296.227116 12856409.600649 alpha-D-Galacturonic acid 17621189.294977 7084408.357 12105454.152771 19298308.780926 37851361.483928 19039692.783773 16528951.079774 16813156.525886 16822118.208312 12516872.663631 16755323.426814 14576088.749862 17604412.043837 16190978.619094 32053003.995784 6753028.482 27185207.474279 22430706.831456 15193274.176916 13656038.202827 68762357.270023 ferulic acid 6017818.216 4244748.406 3978227.672 9718253.21 2559342.639 2432663.919 6276237.337 6276506.017 6356009.699 6890265.954 10826882.589045 7429695.984 7516482.923 3293346.782 6523981.491 3536313.691 3124777.823 7517583.581 5873172.864 5154794.673 14863496.208737 trans-Ferulic Acid 80802263.445123 58791832.721040 45576625.314471 58629049.836797 32894605.569645 24363397.917704 79824767.619612 80354279.764509 80350064.552124 77640723.308442 193631715.383092 84186633.406144 87938236.108543 32761872.484205 97161843.449937 39553026.402741 33681819.245149 145156625.409515 83582257.349743 99118156.157117 249500289.129259 Leucodopachrome 6277769.11 9380281.534 7974634.776 2298898.181 2057413.1 2251128.723 7602448.044 7370950.874 7599311.803 10897827.620433 8921007.009 6067959.387 10649170.601251 11178976.757603 9500549.654 9589664.422 7179820.718 8934687.994 6475626.822 2100323.068 10531747.474502 2-(N-morpholino)ethanesulfonic acid 130016730.034334 307130172.383873 57134931.260450 406618848.787391 31482686.116618 11583036.280383 140683850.394675 140695662.671044 147428718.452085 468351895.638581 20937880.572983 349363184.281304 16400817.090744 69786292.639255 84510355.827034 329509587.410871 100037139.842531 28953971.060214 6432465.588 25846332.177185 4381059.174 (2r,3r,4s,5r,6s)-2-(Hydroxymethyl)-6-Sulfanyl-Oxane-3,4,5-Triol 508970.4944 5313497.164 7166970.725 4821151.289 3829381.999 13266198.220767 5043112.522 5034104.029 4600039.467 4191555.526 3892880.929 4687108.172 6321594.263 7466280.165 7553939.293 6095769.713 3860520.3 4668207.465 14569885.978494 7969609.211 3866736.064 D-Galactonic acid 20709606.369362 15602614.706038 19200866.239189 17156957.523013 44797657.194345 13124132.466688 23444089.982498 26204099.053760 26242307.602833 21460486.518842 55778252.036910 24458336.785226 51437572.266953 20808987.185301 51489821.358012 13424394.810360 19503039.231714 22300832.373149 23616675.419176 30955835.189109 80378993.772330 Homoveratric acid 4603937.313 5460739.856 2305572.537 16942783.771446 1412260.132 1613621.405 13548060.033760 12261524.508893 12255021.976476 3087750.668 47794848.160100 18222380.955629 9381433.625 2641927.487 32557254.548065 16660613.498517 3547604.814 2842352.658 3449936.067 5298754.137 15087681.580222 Paraffin wax 11437582.330155 17219559.057119 24116440.324470 28737133.403584 2568757.949 4283846.152 13463843.461725 13467300.072911 13463844.273171 6216771.33 5154830.383 3747470.109 6872905.895 6351656.114 13092047.960378 29753000.511773 11395076.815980 9021157.731 33404301.096515 17309150.218793 9469570.353 3-Hydroxy-2-methylpyridine-4,5-dicarboxylate 18979379.128887 28119837.034129 46019289.378854 19466426.152699 6549623.931 13609383.352271 35026542.921259 35187336.563064 35101564.257044 41420507.526693 31856876.834162 28280924.527001 41378435.853121 47539444.720827 65054255.569193 63074376.719378 31580771.736587 26614581.014955 28568444.250113 46901900.378093 18024102.100448 Syringic acid 8941422.918 7677311.022 25306611.448594 14758203.277241 12852000.105569 12301722.091932 12151168.652498 12420102.055723 12145001.900482 7465162.754 1344858.845 1004343.123 6694124.773 14033283.622989 11126085.995936 40656525.710974 21768135.024459 18843133.972141 11671496.097558 6890156.765 7920077.851 (2R,5R)-3-(2-Hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 35726717.364344 62909800.561083 81787591.104583 51811480.886042 13857722.937613 24220005.418092 66773232.235717 68670428.353184 68665876.759247 69009498.407260 75826813.864385 47853515.690091 77198790.492462 83263402.850066 129463349.179858 133391999.253271 54689401.661493 45349482.935171 92779838.204991 107489893.155615 33470472.467533 alpha-Carboxy-delta-nonalactone 2933930.642 10151994.088692 6162640.911 4897825.212 3830696.181 4556237.798 2616572.699 2873598.747 2875498.665 3201753.208 1979392.618 140496.9561 5257272.93 4430679.344 3521139.446 13587968.108975 2045194.097 5852049.723 6800757.164 3039989.983 3497994.4 5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid 28865353.378635 33495581.689671 47983567.365539 29748644.858630 7724319.701 10563832.482006 32500901.654263 33097483.898758 33097134.256095 34392864.227405 33077637.056102 27488162.889938 29557617.323635 23685883.517794 48813815.245334 42274110.727652 35288922.143437 28419259.996820 37900716.951213 39383802.002466 27070801.796493 Ethyl aconitate 22856004.059962 242013.6767 30575115.135894 18021600.239834 7195958.431 7826761.623 21284485.859715 21841052.871672 21490378.964683 24365519.337972 13933997.087258 1965705.343 21375533.231531 38388214.995787 27630152.849406 64983039.032236 27152938.319675 30896986.553402 18683850.180398 5434353.839 16883830.033480 Sebacic acid 3431240.158 5441824.9 3743972.704 600319.0864 2438963.019 2602242.334 3474884.764 3547715.031 2149005.131 2887339.041 4830818.823 4391502.189 4175165.719 3612328.454 3432581.089 770973.5347 4788322.826 3619072.706 4341789.89 5709146.463 3222276.393 1,4-Butanediol diglycidyl ether 11829663.869720 12571195.265059 18035651.606488 13139337.515273 3817667.466 5841078.876 11292529.781106 11720247.665017 12630566.378925 20298600.322509 9337137.085 12132601.216894 13283639.858122 2309629.743 17979725.088003 15415954.636695 13557891.307354 11018323.819923 13879607.515681 15400215.183224 8414538.922 Sebacate 4731892.448 4998002.26 6022224.101 7137581.648 2865206.433 2670428.286 6401894.95 6399101.83 6767355.046 6820814.566 7184522.212 4787539.986 6883343.991 4930457.831 8118306.58 6276950.06 4761858.617 4591755.166 6915028.82 7617612.634 6112770.984 N-Lactoylisoleucine 137847257.227980 276309697.866252 351434065.918237 139073181.827868 29267715.490431 47986357.303891 237856994.525913 242052277.023184 242038182.903018 269203153.996053 203042344.903134 183244706.120560 328527367.804991 302864006.788585 332068823.456712 334231057.632501 289457767.561508 214520438.558731 275956649.769718 247596694.740606 172299359.183541 Cystathionine ketimine 61088959.419594 28157883.183679 45541095.579320 159519496.785929 28908658.101039 53538989.468389 49227785.670406 50457646.916248 50456887.388674 97200470.929429 41718567.034587 114592719.062604 38593541.683478 29164215.951757 58377126.587868 42664990.377951 19633973.583351 21959597.479711 33290713.448565 46007885.273926 34171014.394191 Adipoylglycine 9904202.357 52668042.788358 34482431.417083 19995533.401928 20880138.067264 19154467.488685 28662768.499576 28749587.610503 28662619.836096 18625650.671889 16083837.449517 17346339.065214 40651737.355575 36134908.044930 33252085.209423 71272744.906306 26199995.605745 23138521.874555 24485726.266425 3028687.605 1988434.37 N-Lactoylleucine 98270285.184090 155105510.388005 218485841.368653 52863306.781245 75930409.543376 72553411.174741 134798236.886289 133084072.200238 133086822.489635 163861807.413037 83452029.142541 80823383.552470 190412868.694234 169802249.690530 133307355.548778 123898936.654896 125015630.954005 178648659.007537 115122895.588596 170566311.994787 83721517.991793 3,4-Dihydroxybenzeneacetic acid 3760187.415 14442869.365882 5460877.178 4274083.895 1432538.771 1706284.257 4054343.505 3836728.767 3835831.397 4176194.457 4976406.844 2978003.563 5999224.15 6356375.664 3436630.355 11865722.956193 8190108.548 3488895.393 5342466.743 8813186.742 3538581.174 D(+)-Tryptophan 8003901.403 13363687.036534 5524824.462 4169017.291 10015771.006201 10673591.461931 7288076.91 7392032.173 7289693.253 6354193.896 4794558.041 17284769.315562 10694194.980326 9440939.875 5204441.38 68108794.313239 5900749.315 5519763.507 11772139.100362 11954026.781777 5285077.133 2-Hydroxyglutaric acid diethyl ester 16885553.898586 22263199.566326 23680343.851632 16201856.493062 7279371.814 19868379.050711 18263645.970105 18266593.199715 18797150.893367 25042368.763261 29015679.897698 16963568.090726 26787473.785466 22597880.710561 31411049.775003 39552077.199671 13403911.885471 11691688.975741 16096961.772861 20398250.413393 11226338.703701 (1alpha,2alpha,4betaH,6alpha,8R)-p-Menthane-2,6,8,9-tetrol 25110311.921685 9067116.458 10152967.672423 47346653.990006 4602606.23 1640100.289 17204335.477849 17445562.076322 17445615.454716 28236038.749086 38128025.526465 16994958.728689 23074893.134762 1840226.911 38998156.669767 11505434.279615 3547096.063 6614328.424 17838134.194170 23755853.414464 8322434.752 Xanthurenic acid 13038994.835166 7433597.546 11167147.263273 20215121.965601 15908025.629904 14189350.240796 13634916.761869 13941048.803067 13940633.834870 17886988.921231 21110021.634065 12338527.960318 18217683.579340 49655595.994163 26759170.674057 7672134.098 5011789.12 8022880.216 25770557.682739 10666628.600497 9451481.846 Xanthurenate 4069250.861 3785467.962 11190487.725332 7878112.639 3608148.406 4595980.034 5716207.875 5715031.919 5848840.83 7800632.845 4581488.911 13411772.563155 4701121.478 3098716.629 6607175.041 16530259.613531 7536248.724 4217939.671 5546511.467 5877951.861 1176783.263 Indolelactic acid 98643.5992 862635.1289 1431056.53 360625.9155 743623.3269 376683.7024 225968.024 637636.9484 201511.4065 304465.7282 186856.0844 1638626.518 94359.25504 592344.1378 199487.8594 1381600.788 1023615.263 746307.4098 121280.2749 242124.758 774386.7444 N-Methylcalystegine C1 8815183.069 5193265.546 13566042.626625 11309898.641190 2486186.201 3615407.564 16253289.330630 16345484.212381 16254287.058219 11698509.827301 13176797.324937 2800446.521 14215756.955837 9473020.898 37780764.299038 59606457.373821 33455546.269627 17495426.304264 12312948.217807 8159900.809 754418.8203 2-Methylcitrate 7307342.022 35044000.224872 48106373.653863 8724843.154 13282476.988798 19682049.495567 31629853.417702 31676174.315573 32712144.505242 6466860.101 18748535.616938 16199412.982447 26809777.624598 44199521.225235 57067728.148762 54003044.105486 33601991.723386 15719220.856008 6805488.709 4690786.161 45877340.477494 Homocitric acid 1192740.1 658087.209 1691352.078 1016168.689 3108171.986 1739733.22 664244.6062 573875.9705 663338.8886 9889599.197 607613.0491 4114869.775 18098559.372477 936602.4973 895926.4372 918182.1934 1942716.645 451767.4564 4840262.845 15315544.382739 14228683.095585 DL-alpha-Lipoic Acid 17199511.955568 68722469.023995 60364516.799956 16920392.173078 11108054.128550 10721329.762075 58033629.767840 55579722.014088 55619876.141701 28576786.325199 25552310.945146 35811758.230716 38286413.756903 64063436.176110 93952185.063140 83537051.744732 52703309.525620 22442088.242120 26201674.394485 53382360.019984 59585418.702504 4,6-O-Ethylidene-D-glucose 513956.0199 700592.6538 302777.9109 1362015.819 1571537.318 4104242.713 0 230188.4944 230547.7738 2620789.053 18669882.984871 0 0 4645129.004 6757039.556 30942585.970939 0 860166.71 1172354.336 3627655.508 0 4-(2-Aminophenyl)-2,4-dioxobutanoic acid 3012243.582 9646861.397 8664504.074 2263744.566 921320.7466 8247030.173 6972762.393 7135767.342 7277526.437 1515162.768 9377192.186 5192489.819 9560425.784 9759423.704 23063255.740045 7673844.087 6082898.17 4436301.766 3394341.416 7950055.415 14282538.455088 5-Hydroxy-6-methoxy-1h-indole-2-carboxylic acid 60767945.218560 48984570.633671 130384177.761426 122439753.453190 31494588.360574 32630067.982993 101734709.655924 103014912.073653 103027629.269405 136852006.415134 193208961.563041 146600797.972401 154172009.195339 63643627.913493 169032081.546553 109492577.673074 88119371.188110 97632616.903272 175219678.592457 146959234.614426 89682597.384644 1-Nitro-5,6-dihydroxy-dihydronaphthalene 3508405879.935000 4046815896.938080 5271441180.070660 4446314340.894320 1875550918.854290 942428330.051108 4251013524.831630 4252294124.558870 4287025422.384870 4672324553.945690 4904853468.960530 4406317835.698210 4749832031.505230 3559564534.732210 5248505122.038740 5070060725.133930 4789692138.841110 4352503165.780000 5193157242.413060 4140892625.487090 2809871391.306550 chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3 512715.9253 1446355.237 1457860.301 6884384.807 398478.5964 764298.594 1353457.879 1352360.687 1304379.395 2202928.984 1834301.951 1231912.356 2362326.897 2927989.192 2751021.183 0 702316.6402 746059.3109 1758527.132 2684065.347 150664.4361 N-Acetyl-L-phenylalanine 14894245.442666 32824837.692828 8074609.748 74294531.484049 6795884.927 8657228.896 15374658.245873 15731103.539883 15726855.219864 6042018.744 11013921.999200 12769819.004953 14134538.918324 11188790.146922 13647574.116091 19296550.887969 6227036.259 5791597.911 6656445.957 9785066.008 8580159.421 4-O-Methylglucuronic acid 32846341.565656 62527145.974998 83821501.100164 45285756.186099 43765966.853444 32326642.870725 75057292.700631 76244871.157423 76239496.332023 52129285.142600 88224236.404172 57025664.759999 83718896.896200 64388617.919064 99044948.635454 60444931.596404 66128955.984637 53515972.363737 63176434.374965 80523099.509033 77813782.250083 Dihydrolipoate 13027657.537324 20816785.742679 25786004.903718 18564164.024909 18240634.367782 12184287.021468 23566153.131751 24014828.714781 24571574.076872 13546147.027971 44813201.683459 19900228.449172 27606362.344549 24701075.981070 53688242.608446 18010067.309033 23924553.932532 19999628.058115 19275111.441438 29654884.633138 36370073.552173 Glucoheptonic acid 1978237.961 3216432.972 3083482.059 2500258.403 1219448.287 2992933.144 2364988.893 2368351.674 2477415.846 1763832.903 2508676.359 1905251.75 2752647.665 2931033.477 2996961.659 3065984.572 2371197.205 2228933.35 2822557.685 2552497.363 2938963.146 trans-Isoasarone 11213451.597935 7231829.253 4553616.293 4960769.459 7177348.559 3660132.511 4991425.778 4991551.427 5074824.35 4811543.801 4504372.204 6201663.187 5696718.884 5369751.373 4765709.348 1529315.675 6195423.929 7337959.158 3618326.055 3205167.619 7635339.294 3[N-Morpholino]propane sulfonic acid 14230867.061239 52169645.574854 17784664.692668 38373258.251736 2624801.579 7617654.172 23608911.693556 23689247.829462 23689246.551479 72616683.957023 5154252.345 70081942.185661 6437230.003 16771683.212516 17019066.666644 109683640.357298 24081909.079879 10195994.528537 1956563.685 11055797.747173 4164098.541 5-Hydroxyferulic acid 5155404.775 6237692.434 10061442.326481 5016255.681 4832856.468 6564987.925 8771385.735 8890007.528 8890175.564 9849891.089 6760949.692 7598974.003 10179749.104670 10409525.772836 12759660.630428 12014938.781173 7883817.785 6498578.404 9333532.239 8768305.237 5979212.691 2,4-Diacetylphloroglucinol 796462.4017 4350848.422 587021.746 2318525.484 6196218.523 4426745.327 3157789.241 3099802.144 3293551.794 4099265.926 527325.9503 3162771.065 4095297.188 936881.2987 1372044.877 7349766.083 1693604.469 740446.9756 2546275.271 4229433.025 765429.2877 D-altro-D-manno-Heptose 20241178.931033 35648371.765713 46560744.224609 29527044.295806 25759629.582288 17267569.548977 28153487.194561 29132301.340776 29131665.751931 26305954.085099 23639073.513503 19810285.240913 32996751.663403 28428703.821638 41324995.172985 50885481.892004 39463619.847049 19167731.459953 18655026.916614 27201220.186884 22424118.151692 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone 5648905.278 5382823.372 6304448.873 9878412.786 2027027.43 3482778.977 7640130.964 7682525.038 7682445.202 10354612.690226 10003540.229584 10564616.641045 11881335.218463 7602534.229 15891066.102769 4641842.576 9624249.817 4387346.485 8703953.222 6404562.259 4656536.662 Betalamic acid 7004346.84 2504716.694 18295909.974904 13675598.745404 795997.5277 7173276.039 9413003.558 10178817.125374 9440972.692 10200769.104359 8857310.52 4448485.269 12490845.270915 13091583.372514 11709007.487444 29160624.171578 759246.5392 8085097.01 18420005.501108 15257371.441698 7726780.616 Methyldopa 1182128.306 2171550.994 2701587.84 825242.3786 523925.7512 390344.6416 2028456.928 2293908.217 2029926.278 1844062.123 1764917.07 1554374.069 4833685.927 3087900.198 2831419.191 3454875.946 1770442.088 1754525.334 1790600.775 1974400.995 2132827.244 Danielone 1946223.127 2340944.246 5300243.833 2165090.133 916417.4375 1483144.001 3687006.887 3748217.157 3749176.446 4373080.344 1398058.507 4601648.651 3760573.294 4350421.461 6436305.943 5240346.064 4257930.613 3112424.645 1304445.072 3974422.887 2482043.519 Propyl gallate 8776888.829 3453878.725 4985909.801 11663981.933627 2878079.96 1829926.266 5966293.798 5942825.338 5942930.763 6740257.382 8012208.175 4201435.861 10812122.779168 5593167.572 7659632.903 6043519.822 3147262.157 4087589.382 9886934.136 5902270.926 3855134.482 Methyl syringate 122569617.630148 25561159.678487 22044517.758230 194510065.303806 43126654.769753 18762129.124229 58056885.286859 64089672.484327 64080850.226212 88111588.032241 107530141.862814 71495067.131272 173794741.311795 15361082.306088 67050137.607682 5217690.687 6098314.385 23276050.793698 141317485.736019 87439790.635060 38172019.895097 3,4-Methyleneazelaic acid 4861607.119 7061358.834 15216864.230370 8385257.385 2276968.887 3358831.914 10061796.286659 10061825.758792 10132062.687275 11735950.296591 12286506.697210 8060779.14 13064574.647603 10205845.836601 20247705.443705 15454458.417896 9236673.181 6691159.19 13075726.197913 10491663.226722 5432726.439 Kainic Acid 4286597.79 11949535.719311 13773183.669362 19453223.703545 8935125.222 4609640.911 12122642.912130 12232664.534701 12232617.703789 9793372.924 10348278.934017 6197227.697 10683580.898651 21696815.502582 21474536.650332 15643918.775991 10964586.618693 19484876.835664 10379192.227779 9210290.128 13584997.477595 2-Carboxy-5,7-dimethyl-4-octanolide 3325470.879 8126103.107 6483024.203 9960523.673 2460739.437 2377459.83 7350302.125 7626944.775 7913905.128 4921722.424 6919469.145 6354771.747 6957110.224 6241578.992 8670736.752 5745452.852 5746872.926 4476042.767 4103163.484 5738950.604 7998076.65 Ethyl butylacetylaminopropionate 1879979.595 1818276.139 1434337.16 4028114.136 429795.4205 469224.1067 6993815.579 6710158.764 6996109.049 10492073.778844 9396902.949 7529955.839 9848633.781 13552119.715967 15793887.002416 4902644.535 5550852.61 3965916.06 4446792.803 4097032.213 1743022.427 Hexaminolevulinate 4455696.492 6208054.741 11819983.843842 10357389.362357 1864081.3 3725689.822 9484905.888 9665953.494 9484360.131 12927181.423579 7386347.634 5278304.418 11779915.106686 11137017.342598 24547747.358988 11135546.498491 6494107.776 5731604.516 13657957.041475 13895528.925274 5097847.586 N-Nonanoylglycine 9510629.175 32705764.728666 28644179.190152 15491852.083610 3342224.405 4534643.056 26710931.445205 27904726.992486 26709980.117803 25523868.170146 23647631.456654 20515649.455135 38249491.527422 41532175.383065 57834429.598140 27672151.194335 21991736.460849 13480566.173509 40617127.270877 32510295.512650 14029030.428695 2-C-methyl-D-erythritol-4-phosphate 1727132456.221010 623725000.340218 589337391.475052 842904371.054112 220914791.651571 146045548.311502 734995834.512185 766973806.307635 767214759.740041 715279614.517833 1503475962.542760 1189961314.941700 809354571.592834 500824422.002545 1033223606.579790 272314962.569328 677878724.361822 937736770.858540 738029008.798160 1129712604.713240 1263025346.142030 5-hydroxydec-4-enedioic acid 10289218.073061 15396774.158367 33482119.272559 13145674.804683 7314168.117 11086473.097743 18150270.573623 18194935.685954 21331670.239586 13725440.395331 29158182.224604 12394735.041263 14403986.018817 14431025.918729 22219856.421945 27472089.764130 14857248.765638 19747458.058896 18367623.540795 33306152.861136 10790596.873546 Butyl butyryllactate 18780750.690578 88803501.468881 106451874.783125 22819792.097873 7706627.265 10731649.154942 56914507.719884 57697420.731574 56917634.464492 40089774.471224 40525225.544939 29301173.354747 69893370.098506 89699452.880793 80727840.970045 64018500.782386 63387388.577376 50112461.965183 68294255.610978 45429834.836030 36394654.661792 Valylvaline 3036414.492 7417395.028 7614248.393 2317819.622 10428212.029372 5914276.08 3759118.464 3754316.148 3417526.683 5054555.251 6367204.665 2433474.574 4321275.8 6908732.601 6143372.817 7380609.399 6106645.616 7117077.197 3694406.385 3986222.982 3675568.031 3-Hydroxydodecanoic acid 6067415.047 6515265.622 8786107.402 12300332.699486 5174665.952 9223256.592 10123118.908835 10258437.264025 10257415.730922 13084284.824396 8204329.567 6486985.23 16472342.815396 16566400.000850 26353206.789854 9021155.251 8206169.641 7398682.475 7686412.31 5883434.812 4179799.186 Tyramine-O-sulfate 13735578.815844 8155502.671 18063905.215848 36372911.277595 3284231.241 4858425.658 18118045.679366 17726098.549216 18119757.232902 34220169.890040 23795277.456680 30430751.956740 22532306.444078 18191604.971471 32473064.075440 16241922.768863 10676433.462799 11264245.761224 23226080.905238 16804197.296300 9044945.63 N-alpha-Acetyl-L-citrulline 11574081.712650 9301135.097 17104979.147064 9356521.109 8363819.756 10499104.935776 11257578.078108 11268075.431212 11776693.489337 13023287.551767 2537235.056 17999059.183518 40880828.454402 17294906.913236 27778321.533022 34990337.897379 9065810.585 12705323.999183 10154785.635537 13555529.005082 4057948.762 3-Hydroxysebacic acid 1007884.757 12286463.308532 2326979.586 5041435.869 12639136.465973 1854149.035 18869330.525646 19038404.735984 22309180.462700 16573623.315554 1116851.96 15202839.824366 26842664.455563 16801793.035870 23553268.316815 13970505.842758 1692206.378 13029256.900249 14898587.480539 17191938.132687 11359737.219803 5-Hydroxysebacate 34407715.120209 55424845.848374 64422004.273865 46232735.233601 20797146.471686 32523483.316532 54360300.025437 54831692.189603 54615471.578726 57047028.082969 54606133.716523 44892786.403705 65946601.125127 61615250.797107 80362165.119422 108464782.966104 57378249.131176 43410457.012791 70180492.141716 50899609.296964 35943270.463991 2-Hydroxydecanedioic acid 11773424.498118 42099441.950351 34763762.667297 10406964.109190 6368333.925 6740665.075 25613478.072714 25612529.934892 26510571.652070 15105516.528648 15164114.201656 6792572.436 18070035.076657 47532426.886058 39016637.972417 78044445.414257 27166341.631355 20947913.342464 13573782.059160 15864789.911089 17969847.206151 4-hydroxydecanedioic acid 3847228.925 13442771.499026 11946571.160320 3717496.982 1789895.18 1989901.64 7834520.204 7900612.271 7900931.103 5746351.577 5836800.487 2369607.332 7251111.578 13441865.122867 11397801.683054 20649817.049859 6954698.371 6496363.247 5741274.685 5921409.42 4738951.579 Hydroxysebacic acid 79028425.938021 52937704.606132 76034647.661787 119862915.084651 36049091.832164 93626647.976870 76207462.732502 77159924.575214 76872586.056617 104052229.133329 120597261.212424 73136895.395667 90091704.710458 63918590.349817 153494298.384914 59744746.715770 41334934.794343 51501923.059046 73333175.626424 107118004.680887 103132106.617236 O-Succinyl-L-homoserine 1176566.849 35319807.984438 13070301.427555 15661700.219800 3800291.116 1189959.642 17165065.950470 17326602.724454 17328212.353514 9676798.351 9767134.217 15069511.059431 17627678.924127 20646896.128231 62918797.243357 62498229.396516 16747477.089425 13316879.021274 5131530.382 10598944.874816 2206838.215 Pantothenic acid (Not validated) 107781365.324439 689728619.573549 592225711.111194 234890704.752685 273688390.899601 340666911.383126 430496336.308409 430595811.391332 443445658.331598 332878947.030370 344954301.535292 281017313.255694 282804387.477889 418531878.235032 649399177.046015 960228585.746324 737067010.155650 193312643.296577 357960372.079821 338019966.951708 133633266.859411 Chloridazon 5401660.831 12804090.745301 24007668.790030 12950116.171903 14836780.289261 21976213.939139 26831124.909007 22360248.613941 22409180.644449 17570574.184562 14684716.774119 30700809.181127 17985039.753284 25315087.289210 33339647.164790 32917240.942511 15747417.598879 12541193.699839 40055407.110135 26170218.884194 10161164.552977 Methyl 5-hydroxyoxindole-3-acetate 11252273.698262 8098161.475 10549069.532672 20377543.590967 7394458.513 5028904.262 13060985.727137 13181743.731646 13181803.430742 20086565.167689 26936969.393747 16390859.309448 19271466.590728 9713170.634 22425392.435702 7334723.395 7104940.043 8076192.537 15099040.749186 18692998.264331 9835100.158 Methyl dioxindole-3-acetate 12217332.743439 7870459.611 11636343.979386 14490177.359753 4704797.172 3772236.797 13076320.877481 13406262.514958 13080624.274716 20903085.044082 23669976.512202 15529196.591175 14932178.678218 12617811.608012 32223775.519506 8072984.4 9530842.389 6299617.278 10749254.058567 13462987.197581 8693713.18 N-acetyl-alpha-D-glucosamine 35391919.545352 145961424.352790 165084369.448024 59995255.226649 91091964.394426 106786569.288049 118677273.925362 119497439.401041 118984971.066676 118848320.801412 57925944.160631 51280697.121211 137305631.268716 191989066.997313 183901859.191558 225887734.270368 142667608.775365 88885925.979245 112258873.964349 149100040.639301 57457019.879859 Hydrocotarnine 2660559.931 14638957.553563 3881948.78 6770481.823 1054025.603 1235855.874 4403137.508 4403130.208 4389025.917 1575222.925 2405502.577 2504453.838 2589061.267 4583760.339 3457363.54 10427048.280002 3493006.431 1621688.557 4127567.73 2723844.64 3014624.149 2-succinylbenzoate 8325374.035 6943483.811 13369127.829280 13034661.767396 3522062.749 4524418.522 10025266.216602 10282459.730353 10387945.979896 8442024.343 16116556.346417 8750708.175 10028507.265649 8194373.734 12165023.878970 19178823.955278 8143878.237 7920199.268 21314745.547908 12408803.140287 5424269.188 2-(Malonylamino)benzoic acid 1536110.339 7586660.575 8043153.482 6969710.642 1061039.498 2586842.868 9267892.365 9766918.616 9259953.105 9405591.992 170962790.119911 11025401.459876 26708359.044682 10750819.657620 149247636.570965 123786788.616514 3022243.037 1817116.504 36013878.438883 57793239.694406 1941181.156 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid 180286007.587803 292368877.455030 607978328.378111 443717000.404783 78232843.087716 45942114.267819 536315231.459707 539238470.671931 544848012.722560 427940597.306185 672416157.230842 527451931.793775 846125349.690877 353012716.532587 906525118.596595 380412164.305844 252592672.552483 256543477.863903 1611783916.338500 615368271.752425 583918245.772513 N-Acetyl-L-tyrosine 4087010.32 21540017.694167 9297126.024 22131246.917571 5752731.127 12207544.348602 10942555.373223 10943032.929947 11013501.105602 4096717.857 6964910.76 8810634.5 6594280.754 9630568.197 9561032.363 21759584.292715 9290628.479 7214826.173 5196052.897 6805792.12 5857982.006 2-Amino-1methyl-6-phenylimidazo[4,5-b]pyridine 420773.5719 1295229.84 2161131.213 1290909.528 1119477.736 3552964.011 1361215.545 1356099.916 1512296.683 2069101.238 1251755.877 1809824.895 1104828.583 1821890.419 2058991.041 2956498.342 1583577.457 1094353.456 134129.5905 5082748.052 1423301.546 4-amino-4-deoxychorismate 15821646.715735 35188889.957207 60440298.929778 33607535.694859 24026672.780836 11934412.535806 34567480.623937 34566844.088935 35783177.749548 27599088.091016 19268592.040554 21611025.522255 26040316.348070 38598722.098201 30261383.435161 86140952.068552 28714505.515586 33593944.281435 28597013.823475 24667379.092550 30111422.981828 Prephenate 5745300.39 2223590.892 3698938.076 2013851.497 2135115.331 2768733.994 4966106.407 4972896.191 4613460.871 8781853.221 4748223.828 3718058.646 5211877.796 10530994.725076 4229775.633 6793456.306 1711186.685 8580747.008 8551198.211 9763075.461 13102223.954944 Chorismic acid 3602776.137 3735562.755 9428616.919 5690505.824 2417267.591 5082650.696 6326654.009 6326758.075 6178682.368 9125486.324 6052926.313 7110785.94 11082489.197301 7002173.875 9998292.866 8052956.086 4807428.664 3449308.529 10762448.082003 9075105.845 2623889.023 2,3,4,5,6,7-Hexahydroxyheptanoic acid 79541058.943515 62860695.964200 108615147.259308 75723556.981069 56900961.862917 93904812.514397 78792062.014781 89015074.584317 88981855.691439 98783055.249211 116296936.700521 53376994.062747 114034141.448419 73065029.892536 181430291.850353 84266161.152476 76429683.304624 48069681.225905 101640052.799773 114334311.431191 45918904.100840 L-Carnosine 26966503.486143 12648685.924852 24508498.271552 18855808.680580 19222827.318558 28871832.331717 18486281.506214 18531159.076150 19626646.513045 23256278.286148 29207433.423723 15489823.366560 26924120.977730 13690399.056608 35781500.652774 1522727.46 19529607.467483 13173524.655685 3690097.338 26041488.526493 14130453.916767 Porphobilinogen 18043386.959375 14913352.900604 28226578.714329 28771037.683441 15585341.575791 20643461.295778 22838172.593206 23244610.349352 22972668.855031 20798191.370563 21888853.292499 19084937.407067 21711767.367746 19539984.138543 29923188.653373 16454465.197648 18525830.256177 13027987.617014 18543505.245013 26946430.354348 15981525.010675 dodeca-2,5-dienedioic acid 14220069.332621 15452643.998017 39063161.281155 20916025.790465 3613911.127 6284166.871 14593849.170051 16047222.117185 14620901.283783 17145811.635230 21804871.569621 12700075.205257 17726785.766534 15097041.484617 22937405.316836 13280916.539169 15033244.050559 14035296.536265 9958590.267 25517930.580679 15170688.978923 7-Epi-12-hydroxyjasmonic acid 39217479.731370 9262732.047 525274367.885078 360378582.610827 61778101.478130 60520150.944440 79291394.975185 80081135.732034 80078103.159456 14964868.047373 73619283.523739 31853948.141327 28950925.846588 9037266.159 72474859.933848 2725328.395 7765765.127 7447355.709 12704691.601500 19431121.223286 10135547.725999 dodeca-4,8-dienedioic acid 31003552.287757 26528442.440489 81895748.541283 60296313.320805 8507117.017 8777084.219 42457748.517067 42834312.240815 42711437.864471 50066951.838786 61060876.175239 37765269.804021 65023796.749183 27381468.353174 67902800.547727 26336493.313158 33445330.886060 22983112.544964 40100200.653158 55856499.886211 31774583.548937 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 1743709.096 2334336.962 66996087.652483 1615071.069 2089051.709 1034877.625 2489336.712 2215075.096 2284893.576 622656.8709 3736475.965 27773201.760843 3062525.744 21020138.123993 876402.5589 40489324.971932 3791886.225 35189216.790137 25777621.077260 677611.9934 7206208.328 Carnosine 15729439.519701 23535282.079276 23355422.159513 10324039.777617 16528722.778162 8060852.471 18649677.286203 19295820.983714 19296520.026008 20842619.562970 9255537.805 15402224.836647 26802277.097813 44226186.021859 34672819.831861 26038217.996539 19298164.521609 37997213.436001 23141049.345925 17420324.616816 22141465.601335 2-Amino-3,4,8-trimethyl-3H-imidazo[4,5-f]quinoxaline 1372852.512 17265009.553507 10590958.783049 7386318.602 6636669.309 3712946.918 13692724.490823 4810021.616 13676312.335907 3704356.993 13614478.325471 2570232.556 24363017.912554 29651498.180385 33383890.626539 22034000.820456 3504236.451 26286349.316993 25931059.641912 3284097.32 28394858.116378 2'-Deoxyuridine 11977783.019290 218596908.567814 224844068.720101 35256231.396471 17775737.456218 40499567.729561 153355388.992358 152574806.926965 152572885.087046 86666393.246701 74984383.745124 38782403.072693 95349410.497113 335568951.436717 191339163.974576 370549857.963296 258760461.665529 168876909.590818 123555348.496455 63433994.168295 21088229.784408 Prolylhydroxyproline 146850602.776094 2253010.301 10030899.224429 6193024.603 916303.264 1664460.381 7115195.66 7115534.481 7573236.255 10921565.750620 12055272.178012 6812691.962 12271641.917663 13984390.877596 17156693.869983 10924147.051561 37016471.993909 2717735.375 14839547.304769 9558476.324 44671368.046737 dodec-4-enedioic acid 87087347.625736 92916616.428233 160276483.540201 63862423.766160 25319377.926011 26375706.928779 104087823.044230 105439285.993704 104086791.906093 114661977.102178 128611204.207626 91439915.624997 144153499.911121 122078103.899854 164013476.571791 113020358.444844 111639019.168152 85851990.959733 143753630.074802 121560523.622816 77358560.788469 Butanedioic acid, 2-(4,4-dimethyl-2-methylenepentyl)- 56854346.937372 101620112.655473 145342237.875627 76136286.270593 16726393.875102 12952274.833860 74388147.605524 75573437.009409 75583722.614210 88887799.779212 94119346.509502 56527328.752370 90580977.326878 97523915.791553 112077792.947662 57749430.195434 58455832.264215 40232273.027934 70589973.684604 90698359.525003 58815675.306815 Dicyclohexyl disulfide 7473719.111 9813358.446 10513237.073870 9797331.063 5814201.248 8550063.127 9706811.735 9937607.738 9705728.432 7042511.213 8382758.47 5046239.504 9480457.53 7647810.533 10948964.063563 11468665.756072 10273833.937408 7704054.897 12927086.597413 10327235.410982 8150310.394 Dipropyl hexanedioate 51976654.788809 114889517.282444 218670317.973334 154525463.528340 17551138.349020 5569129.909 190539187.434939 191971445.740918 191966571.673559 253685421.181627 240001379.118515 197189118.040804 274321470.583685 206607305.358871 263766046.154049 168040387.515433 164690516.535119 122210503.077432 274923848.981598 241324896.297038 151542471.543793 Dodecanedioic aicd 51440748.627344 91488750.523745 113546736.132916 42587308.098780 5669874.654 4371732.867 65151878.491422 66226317.853619 66226018.438205 82598471.027008 90902738.812490 43898577.055446 90048094.513785 86918727.561457 97750027.602866 88141673.591234 62115819.692309 46674643.133533 79781637.984316 71691966.303698 40140397.861319 HPAA sulfate 13304089.098106 8580550.603 15091956.485891 24353187.212736 9644640.974 24083561.412017 16623456.052811 16768713.608104 16857219.145632 20831056.104582 13972935.065018 16459790.778071 17328139.685456 21383597.083412 56907074.468977 16597955.116428 8478390.642 6470280.807 12430589.625201 15916230.840978 9012671.579 2-(3-carboxypropanoylamino)hexanoic acid 7972432.454 14981210.746026 11445650.166314 9351248.762 218384.9417 2533988.647 14017696.664785 14171930.307651 14017747.030067 18105065.909370 24722722.350686 12861586.680644 20312342.423494 19722846.037114 19701423.433257 20960470.273107 9886375.205 14503105.604366 19913487.106874 16213015.501334 8270912.793 Suberylglycine 2409460.99 5255414.171 1653589.992 4060275.204 2072662.884 4786601.563 4766264.55 4770939.096 4803460.461 4775962.882 5243397.018 4099472.346 1148090.346 4866129.376 10336565.109823 10095544.950000 5138657.421 3521034.463 5651328.346 6652320.123 2840262.299 2-(3-carboxypropanoylamino)-3-methylpentanoic acid 12864324.276242 22441206.111030 21157647.817954 11772957.786975 5278855.006 4536440.966 12660687.406512 13955081.819581 13930114.989342 30114754.375842 17440869.815616 14820052.174870 27732559.460680 14244914.104869 50663861.137708 24509750.116884 15421854.905647 8610130.846 24299007.188532 16410096.144009 14475533.938687 2,4-Dihydroxyacetophenone 5-sulfate 12612905.003770 13852249.599253 51642470.660767 63364206.541873 16434237.668583 73189526.014680 72664893.960382 73529647.601434 72670899.163663 117895731.305734 98987602.323939 109537016.954212 101990998.123499 98310762.203924 202319329.424661 18368279.703979 19273600.273573 21456507.023245 38293306.196220 222527912.124176 70400241.652029 Hexahydro-2',4-dimethylspiro[1,3-dithiolo[4,5-c]furan-2,3'(2'H)-furan] 557421.5124 3690741.788 2960476.04 1151303.406 145285.9851 4257801.562 2580632.309 2727136.369 2925902.845 1910160.635 1431067.29 2235234.49 1103114.326 4876212.816 3927687.354 9150983.818 2556512.658 3127898.25 2178000.109 19372596.442185 550584.8209 Leucyl-Threonine 1527092.633 2266869.884 3066241.404 1853463.688 9156346.063 7807423.98 2617939.666 2734794.553 2734375.561 3434506.803 5687684.778 1822747.383 2165522.906 4757936.89 2790639.193 7740452.504 1783499.268 3752090.265 4028128.738 4880153.691 3861928.107 Ajoene 1603585.683 4266394.59 23898643.884258 12351961.419474 2617455.102 11721549.948077 21608104.791199 21607169.803397 21917894.243563 26079384.668555 17504865.231215 19380000.795542 23754419.503878 51183346.753586 78746171.192958 16440604.123105 10185651.655143 7299884.319 24809465.389125 32840522.021661 8533047.889 Acetyl citrate 6290057.144 39538970.530127 52456710.896314 3262048.488 4059985.867 1235591.575 18664135.930880 20626625.644367 20630829.934765 4236232.949 13381587.255808 1181524.588 18142464.064563 42239554.053178 8836231.512 45753413.281722 57407716.407049 12762634.748881 10820794.219685 6617269.543 26016625.676250 2-Isopropyl citrate 4821305.015 202128120.263142 200590354.241130 9887754.354 1320707.463 4068420.04 110927439.440677 111586265.348823 112042090.106183 15362556.787620 66156004.339527 28253611.099460 99677867.332214 155183795.594301 503718524.893411 169921201.667828 131035074.514860 18632560.953184 22514681.178204 99175380.707986 101889524.264321 Curcumenol 12197828.581840 14345551.999971 11916401.986199 11919756.924387 13318732.472001 13250042.538803 10477365.987659 10477961.990563 11206821.565489 8278474.835 9298806.727 12501002.783619 11548231.493051 8468358.663 10602699.821971 11160797.966656 15636995.353531 12063514.084491 15287273.144082 9450717.471 13133293.562892 3-deoxy-D-manno-octulosonate 22356597.257258 16773293.890325 43101432.049923 24224289.620137 24032205.721193 12876411.418257 24286996.917137 25112143.608629 25113396.591747 18447253.248011 20581401.199688 13974907.858930 26040260.066292 18112281.687711 30831529.386152 13574972.911066 29003526.727610 16704201.279396 19024048.910894 15989391.086980 82536131.917621 Keto-3-deoxy-D-manno-octulosonic acid 6643978.894 6643412.559 11029749.958167 9126698.479 8159440.944 2874495.969 9322093.694 9873884.325 9868289.281 6828346.619 17454891.461528 9002099.255 13246299.761248 8420207.746 22759359.981128 9825273.609 6574479.56 6698803.527 7216692.948 11863981.129273 29263115.676840 2,2,4,4,-Tetramethyl-6-(1-oxopropyl)-1,3,5-cyclohexanetrione 8119890.954 9576126.499 8852154.212 14374114.075887 1748758.499 1508547.7 8495299.486 8495273.372 8571631.409 11077996.336301 9301483.761 6799451.981 10125061.048972 8547437.789 13254444.561825 4827307.619 6901650.747 5637297.2 11327529.951746 8485947.855 6399487.499 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene 808774.7215 1088656.845 4927885.96 5006599.179 1165470.129 4071774.708 1415978.205 1559778.457 1420136.625 1816332.07 2315025.056 2164945.449 2229066.03 495747.3562 3413864.909 2159410.434 823508.121 911279.5844 10985406.429917 2598575.094 823302.8483 Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate 2258923.09 5222018.254 5268699.114 1821228.773 3222021.436 14159634.935515 3608933.998 3607541.301 3719504.614 3040275.358 2361722.251 6540820.184 6947742.206 6294516.177 14206957.548291 2471337.568 5027185.941 3992248.982 4763332.564 2626365.751 4121288.427 3-hydroxytetradeca-6,9-dienoic acid 1251077.284 2678916.196 3217949.192 3348164.478 4071298.879 7291371.014 4591841.47 4502749.62 4502013.812 2377569.94 2658027.331 3081410.684 7725448.72 4550740.442 11215614.505635 5148601.71 4410100.257 3930460.339 3848604.857 4033222.329 1354944.966 (1R,4R,5S)-1-[(1S)-1-Hydroxy-2-methylpropyl]-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione 5776757.933 12674133.886199 8774556.371 3108029.888 1927182.232 1543443.877 5632321.401 5696577.617 5696081.708 8248927.182 1370370.177 4012234.861 8423663.616 16355645.044061 7613341.548 6715711.994 4377690.458 8641662.801 4428682.27 4241619.617 3649055.853 Thymidine 39153004.618423 234301648.415713 18468163.011284 17993899.830377 4595211.89 7492419.977 3198203.477 3667706.697 3649664.059 106682662.907037 117870809.237183 90362216.221789 113548076.177407 310002090.541390 248254468.523975 19694613.587022 11427128.945038 9709858.098 91107759.330601 141663289.160709 47574973.464634 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)- 5284774.235 13386036.276007 11573817.392227 29594149.433787 7195386.843 10828858.841630 23831790.386342 25059359.077450 23832593.453989 27719364.550310 43504818.719294 19214070.026817 24113282.236799 15180502.159941 38409758.751445 2223144.987 1629995.302 3234458.044 32902473.789316 35989634.185789 22193374.975602 Bisphenol B 3734634.3 6229763.071 11874921.175045 6318592.268 2629678.282 4372876.334 7555679.817 7805698.684 7806843.703 11165642.720247 66761221.475294 7453479.744 9927118.995 15481835.426609 7064383.394 8335698.507 10954440.547238 6720480.6 9643447.128 22037910.665827 5307156.984 tridec-3-enedioic acid 4528267.004 4080688.771 6848449.805 6400446.335 1779175.15 2393082.814 5985275.692 5937918.166 5937822.418 8059212.471 10944777.692448 5272241.833 6953888.357 5238871.032 13231073.284539 5331989.252 3763191.845 3625554.921 5548346.247 6482093.245 5382452.7 1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one 2618281.232 22980269.053408 14164320.641889 4947995.977 13500675.595861 3262162.89 14626206.229889 14288030.549511 14627452.585008 8168147.14 9917207.372 7586131.688 7535570.623 30094425.713971 20825804.231211 22269976.591447 21636193.196079 15623511.442537 14094530.969094 11247229.362194 6281054.144 1-O-Galloylglycerol 2138564.302 3684829.099 9830806.181 15061385.578849 2075604.813 2579033.745 6197904.669 6347983.816 6346669.524 4378186.148 12037880.855889 4093837.019 7608402.766 10488609.407396 4971256.199 7241653.864 6064476.588 4463935.282 5896630.184 4528500.714 3066716.596 Uridine (not validated) 14133697.375423 92868561.134380 66045076.616338 12057679.486909 8681812.391 12906249.873171 41213412.569646 41218482.563963 42235563.337029 24838119.684342 11238287.590800 14799979.881592 19040873.348774 68606824.741936 71178326.494264 75376449.939620 56475972.528694 38783936.193856 22713445.567829 26297732.692206 11442698.889881 Arabinofuranosyluracil 3289776.84 18174514.757313 11823763.801335 4931766.422 2842439.949 5749844.918 8574017.225 8640751.311 8639851.182 13029692.735443 7343046.213 5628016.169 6516973.726 19531676.972440 12577289.066732 10400462.075234 9203563.238 9845442.456 2498974.544 9384277.722 4920038.125 1-[(2R,3S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione 20850077.586228 133152421.658100 91045792.223472 20805564.763993 19944248.981670 27767374.324619 64687469.456825 65447020.683348 65439491.719371 60117844.227786 36288536.598363 32691527.248202 29599627.006065 119374073.451359 100798046.079464 102218531.972699 76135048.592126 67805620.686584 32936102.025746 67268671.929831 27977583.842191 Bioepiderm 26469912.862185 23524614.892008 71664833.276322 27954819.237662 16440912.046055 4870987.115 36411680.993431 37892261.040568 37243780.966797 16312283.764788 12481869.176195 5024094.819 29079948.967384 99980764.016249 61526464.363685 131841578.118434 66905693.461104 50577155.575699 14571949.121438 13092348.961045 11531096.838877 (4E)-3-hydroxydodec-4-enedioic acid 436746732.596912 636623029.609598 180194728.958267 85984695.045753 32689829.186258 49934955.457767 621496614.719656 621666623.443981 630700004.286399 966992656.858729 823495033.425370 806095166.156009 1122114894.068300 862337699.291757 977351226.139793 584522457.278597 546399722.714581 417562488.348615 1090254793.633350 559871786.208292 434332641.722506 3-hydroxydodec-6-enedioic acid 46736511.746020 37072750.577802 45519766.330937 60977708.111172 39558529.378350 31588650.057023 67661396.505609 75840170.511851 75815902.184494 62031401.068294 79784941.092351 41192707.491961 64172294.123547 33951565.439603 105157648.082812 34058561.375316 30976654.782490 34299955.718031 97620312.441676 49456268.825726 56067777.843358 1,11-Undecanedicarboxylic acid 2420319.25 10427033.879018 10171494.477459 2456370.139 1562360.711 1351213.299 6610859.855 6610232.722 6755913.663 5573759.356 3937783.049 3339418.682 5532949.896 12739127.897880 11105456.817783 12669723.755370 5195633.014 5209156.651 5832106.88 6114060.78 3100681.808 Ethyl 3-hydroxydodecanoate 1931670.209 5619432.033 3546652.745 4337418.605 6177503.322 10866177.045559 5488537.152 4790332.879 5486107.407 3836874.489 834400.569 100350.7539 3002281.415 15403475.115711 4594561.865 16503966.116922 10595056.019441 5861936.609 4362510.335 2039183.389 1640854.899 3-Hydroxytetradecanoic acid 7585653.538 14022207.783714 8982910.018 14503084.036535 10117842.407542 18034304.992548 13025760.881750 13025940.435694 12906231.699894 15425322.204534 5747772.037 5597233.013 10208650.001117 29004347.650013 17076264.620236 27771313.057059 19862324.851043 15099320.199378 13019672.281083 7470051.801 4413979.505 Ethylparaben sufate 10364324.730224 2295737.301 3330636.256 903793.3261 7547356.987 7066598.609 1198359.873 1256787.945 1198197.59 0 7357629.186 0 0 2970211.869 3150428.799 4454206.06 3488204.881 7973670.337 0 0 0 Glycerophosphoglycerol 2610849.447 16739917.997505 8514437.717 4476261.914 33645531.901120 16977185.874269 8006689.861 8230055.929 8012260.453 7805050.506 23046306.062936 22975213.636537 5489136.878 38925105.735900 12248356.029430 64253899.361054 30731191.451162 11995916.899855 7639674.637 12479778.167071 2387565.266 N-Acetyl-D-tryptophan 12069085.447784 1912774.353 1800461.964 14743276.960023 3373335.032 2107223.079 2552041.81 2774453.145 2552344.567 3356796.972 6941454.104 7354331.168 2052117.56 1273537.355 5532302.611 3956328.209 1654113.689 1905582.336 3149241.118 9607972.306 2083710.287 3-Hydroxydodecanedioic acid 115365946.382625 167664171.509845 213292111.868148 133420258.179371 65453928.097440 95102926.884953 172484913.839252 175218712.505268 175230244.053907 180990892.802697 174254628.170653 133309563.304083 189406917.704350 172804807.712951 228652531.760536 230243845.180228 163572913.141821 171401325.223492 225751678.273076 182380883.692227 124085718.481374 Linamarin 3164326.763 5916297.112 9028786.62 4243640.239 1678374.835 753269.9536 7017796.251 7253673.948 7253437.199 8525436.168 10430914.828249 6018498.404 10883656.711075 10158088.281768 15581618.155003 11371993.291349 5111978.125 5641732.648 9094356.932 8527310.803 4909057.088 13-Hydroxymarasmene 14565780.854843 14818185.002160 14836757.785834 18560968.268592 6646370.053 7785921.621 17829871.659240 17979687.002660 17054490.172214 26462222.505882 24577427.898048 26810574.035995 25529966.727825 16802975.660026 23647853.794186 9217618.236 15301221.356907 10698320.320887 25389387.046450 36514590.574182 12978377.723277 Quadrangolin A 7827396.599 6353946.435 7931269.627 7149875.181 7678809.509 8952090.969 8132399.913 8073160.269 8132689.211 7438317.138 6099032.876 8648317.708 7682713.348 5768691.821 5765245.436 7106452.981 8147052.852 7450791.66 7584913.403 7165952.415 8057318.406 N-(1-Deoxy-1-fructosyl)alanine 31367028.187534 29291237.436725 45396585.820154 17323920.743381 26179287.501840 16183038.129761 22162642.871495 23293122.068253 22630618.196789 20147916.340326 11643596.650600 600204.1092 17526555.532908 25396602.496810 22094053.895661 38671105.259293 38555974.234864 26233191.074830 22504905.135997 14052604.476961 22647537.063990 5-Ethynyl-2'-deoxyuridine 5570685.055 9846378.845 14642647.955166 6502648.656 2055589.062 6430643.442 14704763.640663 14852709.678082 14878346.603696 19891274.727754 19170706.888109 12776528.389784 20522847.211823 20212716.069791 35636317.860772 28479795.685454 11835036.103588 11395553.370646 25405816.089306 15096793.516358 7015438.748 Nebularine 9651646.773 13700768.352223 16995397.736493 23996256.329901 1424172.994 588160.9144 20789032.465822 20766718.010076 21463798.640523 20639100.009316 22976317.842568 11554456.585168 17639738.172359 17799138.623859 20144406.029083 24539702.137214 20866376.141211 11427286.377214 18095405.086916 17030863.072916 14242650.218148 2'-Deoxyinosine 7762778.712 7563121.959 10521725.339327 11851563.167884 55300767.500607 49234446.468837 10890786.799916 11529700.733694 11538614.756652 12158123.658156 32849688.839295 7198485.887 11140388.131556 13672314.401451 15179469.620603 22281286.151572 12433138.630792 5953899.4 10786082.835313 9641773.841 19305295.796491 3'-Deoxyinosine 138142847.584883 1258914686.170670 1098710581.986670 135302009.835477 61082554.555690 101025414.781882 793898857.243403 799807167.987103 799804149.595166 288651931.034937 418100772.965924 352344112.978386 419977120.078143 1262216039.165020 929671510.201578 1832398223.729550 1296472853.422110 621846285.473377 501959034.060371 508201134.923392 154426388.537479 Trinexapac-ethyl 13785636.103535 9584962.747 7554045.814 7240772.76 9757508.585 5768829.286 7418679.684 7440826.758 7418693.2 8547019.941 6611947.952 8020678.352 7412928.75 8000483.477 5320352.872 4017116.55 8948221.992 9986010.555 7080082.479 7264091.358 10447089.275667 3alpha-Hydroxyoreadone 6867446.865 2673255.441 2264063.894 571893.0317 907937.1902 298835.374 1359745.043 1420112.392 1420342.602 1670574.161 2209254.553 634739.8828 3539011.239 1670007.49 2313254.24 684648.0382 1665656.562 1153373.273 2305807.499 4063415.261 1908255.311 tetradeca-4,7,10-trienedioic acid 5106011.423 11242635.347173 13696381.823493 6964023.833 8574249.168 13531494.348857 13503925.857568 13682733.500513 13503447.849093 12630898.525522 10527831.387912 13395695.229955 9759372.735 11901704.206038 13686742.203429 6854282.405 13107286.950641 9168077.95 12452539.884147 41489671.706662 14609180.103342 5,7-Dihydroxyisoflavone 17947355.880995 5202860.776 14634202.013479 11520141.610379 36870597.569652 7141713.458 20955912.527076 21121649.447765 21120421.901300 11698005.440109 24273515.386451 14733901.406394 33695040.766936 10323601.439326 22061311.558946 7296669.913 11684881.281633 11507014.526105 5594712.977 113353239.180479 39549117.093854 7,4'-Dihydroxyflavone 9543654.573 1237394.243 3499329.16 3873288.382 874510.6486 2677642.472 1977413.099 2033920.528 2150766.7 8806950.798 10086689.763840 1630630.781 8791217.796 2329404.75 2316056.415 3430343.828 919747.4858 1236127.678 5635146.505 4389151.269 1142411.183 L-Agaridoxin 1619243.585 11337804.007098 10686169.852887 2076993.434 535431.2881 425593.4987 7436679.739 7772092.365 7770973.972 3935654.425 4890755.529 3191888.925 5169898.689 11083831.061052 8471951.079 17052926.808745 11438606.751553 6274293.861 5751258.243 4902593.926 1740584.603 Methyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzoate 5275801.802 13180613.849597 12216906.576365 19855359.217963 4732871.604 4762328.974 9418080.274 9569232.007 9568980.418 9955067.488 14477604.224245 9393697.534 10873777.499310 2006437.272 15383850.130635 9919385.251 9602312.701 6523735.846 8067430.002 7185695.632 8863595.861 beta-D-ribosylnicotinate 5241384.563 12853988.281088 13725761.528717 9466410.485 2680167.644 3466573.753 12887321.951442 12893082.460788 13346709.704270 16156552.797465 18622306.456116 10498584.335293 15112793.698036 21117480.461192 22337174.875925 37316565.638921 13230274.738663 10888952.216567 14912322.653986 13409920.520435 6395070.398 (E)-2,4,4'-Trihydroxychalcone 22951898.783947 1908075.384 2649094.534 2891181.018 52155585.216162 17688380.386850 12339742.661853 12342188.688215 12884102.930414 4628582.482 13469571.621946 3809721.817 7124190.63 1775275.382 8004285.403 1739919.48 4453962.238 3530594.322 3210937.225 70670065.983780 31104793.227614 Liquiritigenin 593098.4802 6577894.941 8064637.258 6848132.852 1583774.384 1722064.506 8348255.286 8718430.332 8356779.442 14306797.624934 22868204.357278 4953294.831 13114302.592587 8440241.17 21485242.232674 22808575.391204 4430470.738 2387534.691 15377356.745375 16858979.853819 10068037.495170 Nicotinic acid ribonucleoside 618695.3928 2181471.336 17568984.939298 15783927.670419 6802869.785 29321579.614205 9588407.753 9589498.222 9809814.389 10958024.198722 8726055.459 5785505.284 5853070.167 14580816.737504 17040569.574883 14555521.460939 3373469.001 5730715.756 13318196.213500 1335100.932 1258835.619 phenylglucoside 9782920.933 28046539.392306 11877644.599719 12131813.994461 1772763.198 806375.1426 10851469.337391 11206021.875093 10851466.746812 11749220.708929 15359533.882993 5559325.727 9142115.386 4741633.185 12738660.723641 61233034.070696 14131147.404647 18007158.347730 5436026.417 6111153.213 6478907.427 1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide 2286547.749 12581714.799662 13801064.345280 6014655.779 2511121.501 6564697.453 10394173.476153 10394462.759234 10512150.305576 4338505.868 1283744.753 2263277.053 6593002.562 10763027.565087 32376312.827556 3011313.167 16439095.392956 6037779.664 30798709.474091 3889129.006 4387221.536 Ancymidol 871175.7194 1778800.507 1889311.073 1443450.173 4617276.749 6061009.964 1766333.862 1846846.028 1766311.742 1309952.487 1406870.895 1641093.645 1432533.085 1892616.536 2593548.575 3089189.614 1482073.169 1310514.016 1956963.346 1678129.407 1167465.194 1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol 33964218.851698 17289152.092839 14472047.509187 37534048.197435 4322308.113 2909642.648 16667285.146537 16666126.508704 16268894.144302 30876802.138486 28087267.183666 17641509.017398 19770169.803133 8580709.436 37555621.427330 13883171.301036 10635943.142077 7965405.856 12092873.585056 20068044.068420 63937153.687628 (5E)-tetradec-5-enedioic acid 12030986.561965 76561542.917048 113305318.875307 76395399.832611 15099199.659143 11757257.474448 96725633.051705 97463542.242090 97464712.405172 121508048.281219 130012407.415429 66016723.141828 123036849.949960 89437433.579581 161792662.384616 75943987.222410 43429350.587718 80038965.384038 129159687.331594 130859416.193077 50705022.815687 beta-N-Acetylglucosamine 727736711.232202 1418230161.981690 1077401137.819320 871343762.302588 1228916373.558500 719647384.147182 1089813427.411740 1122408697.860220 1090879543.727260 1292122120.455120 1131731075.051260 1614645439.758810 1162181324.094780 1135352508.149550 952761934.763346 394499380.818532 1170439768.967330 1508481467.059020 878411492.147012 2607102539.534950 1164333728.791010 5-Methyluridine 5388700.685 53911111.554427 33211200.584186 5725791.783 4853866.58 7581080.349 17608476.877488 17608638.936121 18169978.269827 11631399.253535 13046722.844227 7654892.02 7084109.786 25868940.175517 22957972.259795 24233715.729858 25390244.627134 11758240.323282 7375013.037 13133568.484760 7096884.713 Isorhapontigenin 30767437.393903 5558782.851 27450164.982059 21654796.822723 60162834.330411 12037875.528041 16694759.899276 17111970.898335 16691689.950837 8096353.108 21939223.187300 14286529.508289 28059425.770138 3745788.366 15745831.786860 343748.6397 2277991.008 1892836.807 9021757.648 67036068.107965 26584500.870823 Braylin 5537825.362 4542665.03 12316116.717686 13526253.976405 26649618.867251 30209301.702802 4315946.578 4319233.152 4456442.005 4434165.202 4369964.562 3691230.851 4019527.724 4804451.904 3141146.578 2945358.596 4750367.507 3762107.569 5310397.706 2631479.364 2184381.435 1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone 8860547.041 13419804.380054 5841464.783 4590709.905 6370915.653 10641798.639829 20121271.116549 20584463.580125 20583752.329450 24529298.457031 15276002.047438 19716837.748383 23035462.204450 24545854.507335 33207931.435382 23948717.922121 13762624.480230 17646655.865959 17869278.561007 19051091.783535 5377868.895 Propoxate 826669.2074 1180468.458 6210301.789 2020223.271 9756771.315 13294301.441030 5412746.618 3690025.062 5402418.487 4120864.533 1279090.065 2861384.46 3924328.889 3467407.216 6008974.139 2336550.852 921273.1187 5492156.711 8073328.994 1351907.708 4541799.197 Tetradecanedioic acid 2181625.221 15724510.234557 49317759.684437 32543212.297721 5461239.636 9857989.86 31408243.363017 32189084.025084 32192386.318288 42257166.726388 60562802.267339 29118626.618555 42798907.453822 73576412.647933 49770378.797822 33237160.363930 14020268.308191 21729131.868041 40327707.274161 53991896.212429 18333509.957577 7-hydroxypentadecanoic acid 10498587.757713 28486249.232322 11562172.841674 17705733.527564 25201837.930319 44006352.686694 28373829.898870 28346010.420602 23957875.701310 13753145.040411 5477722.006 6793399.724 10295944.915656 74565246.930680 32445474.788159 84398259.503503 57517863.383956 39028026.959007 39299761.085563 19453734.082431 7614909.27 10-Hydroxymyristic acid methyl ester 678163.2173 2074660.724 1539324.417 1525845.364 9501999.445 19358091.615365 6285450.697 6281440.088 6450536.709 2116813.335 677854.7063 546858.3369 1340612.912 18862727.249241 3367818.436 14547960.403719 6122490.937 3218522.286 3384124.248 2295977.153 1473335.559 Cyperine 6132939.48 3996472.539 4752211.637 3691730.356 1340581.134 2669739.405 2797801.012 2797941.161 2733849.64 2707593.446 9686209.743 7856074.178 11916662.553487 6713502.837 20921448.551857 8995837.157 2697779.066 2144765.074 4803265.455 24562203.220969 4179863.533 Leucyl-Glutamate 13018187.189248 26942209.454201 77855848.033650 9448295.413 16063053.849395 16614150.427020 15247515.157928 15791913.739133 15787590.601620 15374720.704490 18310030.428401 16703236.066673 11162890.673814 33860953.339587 21386033.504624 216358430.137008 16442858.206859 28449684.941985 19253164.490107 12187734.413711 10136217.628566 Glutamylisoleucine 15661415.511815 40859876.620457 36414556.122280 13823228.092450 11374772.594198 16249316.044024 25828641.825652 25969582.573142 25968979.451613 17865976.933896 15730328.814248 20194566.201446 32814883.049342 40366629.842625 50820961.150959 28691780.561134 25047934.076678 17322495.316266 11916421.019212 18385778.415206 14115780.876111 ethyl 3-ethyl-4-hydroxy-2-oxohydroquinoline-6-carboxylate 1783800.277 3442815.686 4706107.142 1315593.906 1194998.54 689867.4578 2687965.273 2732667.506 2688054.886 2586798.393 2724675.024 2492532.499 3891794.957 4366916.616 3552570.993 2372600.835 2442074.21 2741873.668 3701983.417 3313502.43 2327227.608 Ethyl 1-Benzyl-3-Hydroxy- 2-Oxo[5H]Pyrrole-4-Carboxylate 3348277.091 884013.4621 3965732.565 1305629.034 4994458.382 2290279.638 3178234.816 3178322.35 3405031.974 2523529.267 5659596.53 2895828.448 4256365.973 7098041.743 4926931.159 2331518.236 4045265.464 6987569.165 3077321.438 4486537.683 5543051.817 Lotaustralin 7296892.787 14440046.218734 18790204.030624 10959675.541210 2474759.998 3323982.289 15237892.853489 15293971.371543 15327358.256245 19575464.661912 19748231.829954 12304018.261032 17406295.525591 19343566.549757 23628863.028317 32365604.035469 9728928.876 13116922.988718 19491613.160891 20350277.257845 7188744.144 2-Hydroxy-4-methoxyacetophenone 5-sulfate 3646172.155 2401912.557 0 1608160.469 0 0 1074506.538 1074490.249 1060053.6 5679888.978 1863289.659 546108.1893 1971918.252 1818961.283 8460318.74 2795859.511 191094.4978 2178916.649 616090.1487 2453224.121 86477.7926 Nopalinic acid 7418689.943 7350323.078 18939813.703303 6474107.25 11196189.206421 26238574.446207 3863916.105 3912892.925 3924990.795 4865125.216 33432377.064888 14402090.126969 6856321.908 4076625.271 4951942.433 3411403.822 10431038.288375 7069425.141 11743632.683785 14160641.390307 20944674.953245 Grosheimin 12763972.700946 6858131.076 8661300.573 8800066.943 2472942.324 1293042.134 5712455.485 5771011.798 5771934.805 4980267.733 4450292.361 3982163.357 6059111.892 1899557.159 2168590.696 4133772.756 6523799.813 5534141.647 11109125.895791 9147617.628 8204881.221 Phaseolic acid 29238350.258107 42056064.540589 41414795.176570 38363683.836865 20797581.780916 35739014.288786 38316495.443281 38690667.168045 38701023.551586 41645159.092664 35427015.745048 30403467.740908 40497314.309820 35012507.048898 55279560.103581 60989891.030334 40986103.419388 38739589.735877 44495838.559903 42603377.882487 21112556.269158 3-Hydroxy-4-butanolide 10158719.026954 8240785.668 7817345.514 11950197.815020 784516.8296 2460768.904 15540399.216349 15549636.365569 15882837.053683 19347294.147307 21251707.543858 9036089.845 21000196.920855 49996742.549160 4695783.146 39538500.969661 9598843.248 25351075.778846 53283240.507091 24339741.050723 5189229.147 Vulgarin 9038718.335 6519658.593 7680276.808 4913559.226 1844460.551 1355408.712 4723839.743 4723296.79 4494077.148 5640949.294 4608341.123 3744921.225 4985345.102 3687428.967 5583873.068 3299329.476 2036870.419 2161989.342 3386524.855 5651191.987 5213348.754 CAY10487 8327613.664 58384528.342951 39222364.672295 16221736.700430 5208142.818 6585629.573 21443795.393597 23029031.305351 23029480.534839 12768344.721321 13143498.649335 11730494.998565 4057729.026 35069592.538265 49697996.597135 29244132.805571 24926162.177747 18373147.667563 3989424.216 15888764.617626 34148301.171084 6-Chloromelatonin 1608934.679 4580443.639 13278916.692755 12912361.893637 3480673.257 8923718.076 10268746.864642 10155618.131052 10155615.654575 10748932.947018 8836668.56 6128375.75 9713672.304 9952177.231 19936575.956864 20260795.362938 6888221.594 6955361.106 17717200.094065 16207572.485467 3645578.165 1,4-dihydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one 7238388.496 5742772.792 7167029.275 3771565.06 1001036.405 376340.638 3402552.131 3535106.222 3535531.207 6958648.382 6080361.733 2095467.828 6149418.864 2886780.701 4953830.275 1430732.62 1749372.751 2246195.572 4226180.029 7688287.418 4107075.738 Absindiol 10391061.836557 6715928.839 7920270.667 9840160.809 2251472.309 740185.6052 6084836.964 6003183.338 6176705.707 9018738.974 10845785.255914 5297365.224 9875633.145 8412917.889 13703877.757123 2226210.406 2471364.372 1755285.918 6891816.701 8637249.834 3714316.623 Lauryl sulfate 38462289.290671 61839126.133878 63566468.666552 39789683.684455 59662085.669127 81555488.831300 65267431.495471 66144478.728485 66139054.176363 126563810.057640 31549998.746593 85080479.373636 33812494.981003 143537011.475569 32356870.409024 78155408.721532 62389298.379211 122552414.367358 54876041.855436 26824095.238032 64168601.302918 Neuraminic acid 44589548.643535 247056488.018271 269973052.081278 99324081.856943 121701774.461329 169130033.119653 173434570.667731 182473438.677565 182555298.565469 188133618.517024 93391477.897036 86408453.233675 233323580.390786 325301902.966134 301169763.295020 369024039.670217 213268325.422588 136261052.175180 187604615.754323 258111104.208722 48648955.006670 2-Deoxyguanosine 11962623.288533 120612509.189555 106380977.417326 52346925.397990 16533564.932810 30238968.699770 117595067.062280 117622591.490610 121414528.303540 94877607.820303 66529382.861082 55452176.900149 74331496.939277 225861338.275586 153951689.762394 193956702.706490 151307602.753065 180770964.308904 107122138.737522 100450596.679738 37188220.460743 9-Arabinofuranosyladenine 1371491.09 14516409.633071 1350474.046 74928.73197 120266.1057 328986.0298 1822826.762 2070197.427 2069612.11 343042.6507 1413909.577 481735.0025 384993.8377 357550.1417 1329801.599 112360.7037 2775724.039 314941.9167 2041966.525 7512939.558 1638689.31 Dichlorophen 26765070.178144 8841073.661 6823539.361 16988938.308254 2542111.25 5198046.346 35830921.867784 35805800.356807 35763985.494461 32375236.188604 168650076.969571 92694694.147253 53633242.804274 17688991.749457 38302168.815467 10463614.732015 6261831.765 35722742.545113 111770639.335902 67069113.778837 26909323.716517 Formycin b 18591060.118747 674282583.203715 503124592.400468 4694689.971 24192286.562646 26437347.782401 292380884.033174 291969851.553137 99770775.543015 5565166.55 4060852.1 3548838.314 4719285.496 528125218.220231 8331491.57 11153043.908898 725473433.075689 15055047.844409 9403515.357 197643796.267296 61135785.233809 3-carboxy-4-methyl-5-pentyl-2-furanpropanoic acid 5898045.729 4641447.424 2788261.862 1731838.618 1332449.173 2259952.368 3151028.882 3350964.331 3324322.295 2589720.184 1481740.225 2502219.418 2851844.33 2621343.95 4397162.354 4009377.296 4152026.893 2550032.016 2875574.551 1241201.267 1638328.87 Methoprene acid 991945.3826 1484441.061 2395792.374 2973954.179 3672436.444 6198621.33 2608474.27 2421342.055 2422754.736 1607365.234 1468269.011 1563343.545 2167942.741 2351674.914 5361554.777 4263416.715 2506694.952 1675464.422 1877053.54 2010884.742 1372002.851 Genistein 28878771.211047 4324079.598 9080814.291 15866038.426849 19284841.032481 4404667.343 9169593.359 9307484.767 9172108.788 8053226.201 13626464.948152 8793641.952 17034390.944335 10558764.891323 14300310.129535 372813.211 7449321.204 6350497.857 1958388.085 15548168.328389 12481519.223132 3,4',7-Trihydroxyflavone 10699700.952972 1903352.667 1238457.705 1606855.251 22350414.744279 6676143.97 3207802.304 3228021.117 3228270.843 658100.0607 1986023.125 1068702.277 2497148.254 0 0 0 346947.4723 2278553.598 2283627.307 12874321.557949 8778323.795 3-Oxohexadecanoic acid 1582959.753 2643727.086 2463401.883 1652981.256 2398365.881 1582957.844 2681363.417 2596419.43 2593975.241 2851681.638 1673603.49 2368979.325 3318020.746 3484624.116 4776851.8 3917883.818 2718605.38 2049657.66 2307834.69 1769609.841 1612778.686 (8Z)-10-hydroxyhexadec-8-enoic acid 2296293.49 6105886.893 4820763.261 2990968.727 3744762.888 5583624.364 4806612.706 4389556.814 4386128.616 4163431.048 3485968.717 2321674.017 3471367.04 11089594.126796 4640217.595 13490656.118461 4766916.469 3397545.793 2982206.88 2074195.683 1803985.689 (Z)-3-Hydroxyhexadec-7-enoic acid 931534.9772 1853640.968 1173412.5 918775.8652 5283697.996 13831222.191392 3031607.855 3203676.198 3029166.057 1117336.861 1044480.713 2335141.215 1070328.628 15942961.758800 3080400.8 32107809.075144 7382980.479 4140603.083 1541885.766 1097570.215 1250201.403 (2S,4R)-4-(9H-Pyrido[3,4-b]indol-1-yl)-1,2,4-butanetriol 0 1009530.015 2539805.465 1739034.863 7045237.795 219722.1599 1622240.608 1644625.381 1644885.168 367524.4048 2231938.863 644814.8789 909895.7929 262395.5935 2730535.205 3382216.834 1693884.22 1180000.936 4292419.434 2077096.14 813946.4671 (5E)-12-hydroxytetradec-5-enedioic acid 15574839.534436 19058175.625140 23805293.051776 21462499.684933 1644972.965 12372820.459893 21169773.233647 21516079.989316 21521479.732944 20952876.157292 22788459.256133 16918062.756702 25427157.322998 16984731.765207 27013795.850065 22008627.419744 22010055.686622 17131090.254871 30623789.536436 25378981.510783 17228609.454352 (5Z)-3-hydroxytetradec-5-enedioic acid 4256061.068 24002199.808872 11921968.670701 9414923.248 29119482.993996 5851239.864 13710202.839750 13744137.256426 15431328.785996 13820055.052849 9397046.168 8213737.43 13716410.249617 7636593.281 18309234.167362 10816996.320096 23310371.968808 10059455.216447 10915856.109687 10932213.221491 7333586.278 5-Hydroxyhexadecanoic acid 4318016.065 68782649.463701 21246217.075769 2820173.572 451590232.423671 817675940.213473 148839553.051613 150208757.501456 153080405.511647 15761787.275261 5339009.747 16013790.095037 9151943.227 605469474.332520 61633538.614859 688235912.062600 284335920.962923 114889147.651945 33112099.317526 13958046.479472 30092262.078723 10-Hydroxyhexadecanoic acid 5864100.541 32716316.809502 18427611.080295 5159341.308 101680875.822371 247780947.076209 68507028.207644 68506704.605678 67471829.354377 23625499.037007 5980628.391 19402171.455626 12094717.483065 212942732.905527 62618038.862489 286784745.181780 148704937.439944 79336533.299469 67764673.586555 12002786.405466 13632287.387105 8-Hydroxyhexadecanoic acid 11177716.945019 19543601.256864 19753241.174944 14239248.581707 9424493.38 4205242.699 17393415.734782 17676725.411869 17391320.282950 24631998.965342 18465700.498768 17006361.582738 25573578.397907 22914101.385522 24189112.140744 25240775.546773 17002665.269436 12206048.819238 18715679.234594 14161412.576053 5843579.451 2-hydroxyhexadecanoic acid 8774557.194 16923554.594788 18906571.188973 15500940.378709 30938490.980239 4623520.341 19981142.403038 20106125.447799 20105262.920715 25423171.327700 48405233.108189 15604893.239155 30934228.794964 47200295.889272 28293346.280440 29894226.194488 22922716.610825 15159296.389957 18987203.677529 14077653.188234 11934812.206152 16-Hydroxyhexadecanoic acid 3721259.69 4743201.543 8260701.647 4540977.099 3985420.278 2406844.295 6633895.053 6715995.279 6573441.678 7715222.85 5632859.052 6619222.735 5223816.462 7351532.56 8615393.239 8215884.936 5294490.694 3926314.401 6952336.678 4559891.743 2869423.44 4-Phenyl-1H,3H-naphtho[1,8-cd]pyran-1,3-dione 8759103.385 5982997.162 11178222.671840 34273424.044057 2221697.543 4293688.797 7874436.869 8155942.207 8154005.711 12232976.118430 11462702.251127 6237770.197 11735471.764275 9406509.032 19680265.780112 10730931.049522 7706575.644 6644924.588 16721433.130381 11274528.621930 5500893.351 5-hydroxytetradecanedioic acid 45989297.749924 64037960.203634 77787805.638068 66898118.836480 34103961.441372 47229043.181800 63976547.712818 64513709.373287 63981068.200365 60030124.390678 73811858.404631 49943122.000601 70559323.424618 57782014.795827 74504502.324843 64816615.655328 54289579.169937 56053790.054881 103524189.905668 83256656.152485 55312991.807866 3-Hydroxytetradecanedioic acid 39454745.386974 50482558.808855 63717786.286590 48681865.342492 20867153.500351 27882436.572590 54940940.932421 54934243.436163 52242246.324598 42910361.675248 51269338.338943 40340785.056039 55258639.235086 47171689.146563 69717139.863560 70058433.057267 51977264.467100 43336344.196923 72809215.441358 71692760.755322 47789020.500978 Paraoxon 1385240.909 4896266.804 13550593.709588 7768389.395 8463018.052 27979441.709831 17312234.952063 17358901.005773 17420153.960164 19725988.068305 15738373.752185 14525366.522344 22285808.174332 19874608.591620 45637198.507557 13399238.075643 7426065.218 8845031.164 14073279.694011 50648481.580640 17148100.153836 Sarmentosin 3263644.632 24030964.865315 33277933.420734 18705938.355078 7321829.041 12518341.589408 29676131.247419 30188948.949694 30190971.757869 24621456.972773 6925069.574 17455001.114080 36599174.425149 59276747.214351 66223888.182314 69196685.120841 32651772.161117 14342035.794714 15664095.432878 9398502.661 18969958.720351 Dihydroferulic acid 4-O-sulfate 29505479.086157 19719349.800915 15169220.674149 69129617.713474 11926503.879177 16511567.149046 25352662.634818 25359894.107295 26340025.608659 5759243.97 19031689.663142 11125014.200861 25100351.360834 3647081.206 109883507.583616 11175478.777467 4828036.152 12398944.360953 17703190.740804 16102689.537048 45017668.582705 Tuliposide A 30597528.699498 931861811.213289 458531448.868924 36664108.739248 7144357.537 15131571.947989 292593527.833515 292614082.136830 301074439.227903 36845523.843850 110151200.645536 93179270.456050 218187444.160766 485994403.514660 774754349.330849 462709874.264213 492019261.902286 143738196.260878 63400206.621877 244948242.419193 486309326.267465 N-(1-Deoxy-1-fructosyl)valine 89624443.167553 67656148.777589 70960873.152784 96619179.936744 26191534.608575 26621358.059353 60827247.359809 61671660.406990 62016806.064782 63942753.026762 83187433.007311 60062063.393863 70761650.444943 83245474.145720 91054607.822345 86204084.399455 57070482.205771 56784546.852674 49382805.306597 86501273.892338 34687182.058346 Fructosyl valine 150072927.259206 97789662.378448 86591201.003709 112178746.400237 19281983.203770 42545752.491176 88902951.248381 90062788.811052 90061881.297860 79175043.415955 90734102.307646 80703800.176572 91456281.985033 96797717.526167 149566572.910542 114326811.957804 60241198.448100 66053049.672428 56630907.556967 100392500.484836 39513186.795501 uridine 8155091.424 40753541.233647 7242701.408 2616239.426 3086972.159 6272683.571 12677310.272104 12673471.217434 10484650.805942 6494582.419 30575993.102095 27953671.623895 5265782.708 9199629.651 11250793.654345 10387279.842521 7239266.651 6589365.077 6261891.218 38867248.250815 2790286.631 1,10-Epoxy-3,8-dihydroxy-4,11(13)-germacradien-12,6-olide 6862520.524 7117025.428 4673496.216 23646890.738711 3831257.44 6666781.091 4677659.474 4676246.266 4489278.977 3376843.768 2972179.925 2456157.003 3226706.229 3447610.797 4182198.796 5556908.035 4446233.208 3258168.159 8533916.387 9186327.757 5781322.525 1-Dodecanesulfonic acid, 1-hydroxy-3-oxo- 558980.2424 1187307.897 2375912.768 1325926.736 6464802.243 19780906.734453 4433440.052 4618333.406 4618668.424 4389782.765 2025005.643 4180836.735 5041520.543 4674135.069 6279979.171 1559508.768 1178493.872 3068895.622 1833513.334 3763973.476 3376019.293 Stearolic acid 262949.1183 4781224.904 1321932.345 220978.2054 2089999.424 1122557.732 2491130.446 2522176.433 2508103.893 574568.865 421128.5766 4656193.289 559872.8142 34360289.848771 6200074.668 24822425.799172 16522480.102033 2660378.018 3847571.445 458165.4743 345418.8834 1-Methyladenosine 6265510.611 6122397.221 13552499.818183 6718683.225 8481780.88 11095961.821088 12043785.624839 12322940.876718 12338797.902059 12402840.058795 9949183.013 10245342.944704 12191536.474377 15252823.561017 16042936.625971 14930323.546332 16159685.356018 15559792.290537 16255128.609612 25487966.476129 7014578.837 Xylobiose 11720186.375882 11869862.855056 3529736.496 20351671.154889 9388091.571 9857868.323 21122795.421499 21016120.027065 21615999.452109 21524461.358394 55140594.926944 18076944.215846 25103389.987342 5163634.025 17690840.493234 9952791.089 3066803.513 17509831.226408 40193880.566983 27847161.809373 35740148.405056 5,9-dihydroxy-7-(hydroxymethyl)-5,7-dimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one 4637509.325 7102841.505 5183627.348 3358157.229 2910511.726 1803815.255 3795279.534 3795927.444 3875497.031 5651957.751 4361997.157 5261024.73 6485575.082 5555867.279 3066546.765 4329285.722 2568262.473 2471542.853 7761486.859 7716018.213 5047895.635 (+)-Arteannuin 17917593.526931 36351926.376434 36818236.860758 35021689.497722 11041817.835730 17455088.662273 27790701.085874 28631921.254505 28628339.424749 20570884.168620 14099100.843341 14353577.655927 19599943.037133 19157836.348094 28635634.212729 33927495.103126 23736740.632453 20017834.821425 43377769.321483 57597380.419891 29035681.661539 Vaccenic acid 10968.59454 1625089.209 224156.6081 0 1744791.265 732614.2824 997725.0785 953789.0899 954602.8921 126632.1167 52966.39396 1361231.716 73682.39567 12726937.074265 1580014.511 12842572.820634 6468948.413 835017.4006 969383.514 37247.50942 23974.72243 guanosine 3359409.429 20379233.122984 17268043.539580 7252988.271 6915992.664 15224604.568916 14839239.386566 15180237.098034 15179197.828910 29221059.112857 11511315.198118 10896848.755280 9112214.835 40210589.063836 22728477.427533 14262047.739658 13541612.441576 22499466.414368 11464793.866785 16472999.985441 11493488.595111 Physcion 25462873.499158 885087.8871 805494.0778 23395850.511940 18208678.732672 1374125.73 7550077.518 7686371.774 7686087.088 635026.2091 17201985.522004 4896143.713 5434941.64 517267.156 15243695.021671 10227687.782942 0 140385.4644 2351976.888 23075627.420296 7099180.177 Xanthosine (not validated) 8424817.147 201067983.522991 86964955.072532 939282.3959 6241216.87 4098545 31375112.726400 31378424.866429 31821811.772481 7602564.072 1302905.048 2710905.911 3463564.615 50108533.175989 43035637.451106 43234068.916308 36691429.926095 21638271.614902 6713367.932 21672478.157955 4967560.698 Xanthosine 2106689.852 75083568.440982 40190549.758817 845480.4264 4890212.328 848877.0928 9383569.198 9649368.399 9649261.6 2594479.794 500681.7908 409732.7256 2223373.211 3241254.611 698905.5189 8661830.214 18074685.632879 1308108.409 1625030.854 673757.22 5408036.087 Psilocybine 8771349.718 6789912.214 46200225.704066 39889778.665537 3698430.511 28448387.408612 33615727.263359 33621866.228777 33261520.334741 52437594.765189 55176432.814059 28637839.311762 49880621.985710 29759336.579204 90473869.120625 30661721.958380 17594351.765430 14337176.146098 50457464.198927 44600828.004968 12183882.123402 Batatasin I 1522401.972 1892323.408 11361417.214285 5843112.864 14739429.136101 23593717.266408 8029064.852 8028924.842 7698247.29 2701195.194 3864515.904 3608940.984 3813527.885 2144618.158 2361860.415 5344848.056 10224193.379734 7852659.452 15036911.125049 7157957.75 4158800.987 [5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylbutanoate 22611239.190888 26371027.655319 28533186.445490 34557677.658667 5839918.268 3599271.488 26379365.451636 26577345.817593 26576058.785807 24927100.549360 26935355.051616 20712572.493339 25860501.939919 11068809.193539 26869830.969816 29425497.791299 17001903.481153 26600598.037395 17974567.321453 34460320.437830 26689199.883882 Avocadyne 162981.1977 636961.7483 274152.4781 176616.8582 2405707.851 8755867.168 2531733.153 2531270.964 2491614.691 241473.2842 532613.5614 3860843.406 426062.6201 33687144.424663 1529317.282 43869534.913617 7725559.331 2260255.39 509958.4189 306756.8605 400224.2056 Myristoylglycine 756772.2925 1056970.042 872573.1613 1717778.328 5058071.193 21759085.364174 2611942.458 2613217.142 2763123.538 442667.2264 776076.0633 1206140.771 688949.0448 1800911.997 1024822.727 4480841.275 1614013.653 1089126.07 824389.3054 1160431.224 620463.1551 4'-Hydroxy-3,4,5-trimethoxystilbene 34047192.239912 74383159.485812 131089501.202427 73738589.064642 6622421.627 2038943.062 63938150.219708 65160990.624698 63556786.724693 93386861.705622 59183321.721229 69421983.823897 105968215.493744 105825643.590995 88731953.691635 37706861.525350 61770559.536073 43713286.752114 77575102.902805 20924350.826665 31807173.873359 4-Hydroxy-3,5,4'-trimethoxystilbene 67443232.420924 96383591.173563 155635905.690430 97122792.610663 41047273.157711 61170071.802124 119123325.269311 119131778.491001 117552130.759939 166831991.086487 96555405.688423 116551153.801960 157471462.202417 173357659.808158 149921681.177254 117726289.001673 134056112.958014 91757756.848063 131476653.987887 55687756.171804 49989228.647596 Schradan 4122792.906 5414833.42 16882276.899774 5902854.965 24393874.855794 29746383.862747 9897205.216 9805263.718 9897360.98 8259175.53 11909472.898570 1214582.201 18731489.755551 3898036.839 18713746.707914 16469699.867997 10100025.514588 30699792.447320 4036076.875 231253.1815 12565949.493159 Thonzylamine 50061540.862226 44855561.396728 66814863.895400 66757138.326215 26844295.296567 34635962.121583 57736494.915317 58849793.358926 58851376.689579 69711854.736952 70079389.041725 52645845.223362 74095558.401255 54006553.129710 82957124.971760 66888862.253407 59519481.098003 45895789.886166 71516068.067438 59986066.472062 52422084.962680 Hexadecanedioic acid 3606903.757 44063639.106424 28033053.911016 10908103.529432 11963492.585167 10651628.802450 21573362.576173 21725589.203187 21725510.579789 11083252.913380 6581155.863 7156414.844 13479097.318282 34182317.379603 36927485.668785 53926640.037621 28599069.071328 11997026.013047 20853811.106540 13673254.046297 7453185.963 12-hydroxyheptadecanoic acid 1995772.774 3193986.967 1914825.098 2415919.828 14770402.431122 35807280.230300 6856782.792 7002059.367 6853703.704 2618047.074 2457653.326 2207322.766 2177042.011 31913533.596545 4737493.159 37210544.954573 16691817.026941 9471006.466 5892270.03 2168155.01 2593889.617 10-hydroxyheptadecanoic acid 947771.6096 22763730.554680 6853071.907 1310911.025 77615373.985210 164893022.497351 37470766.534800 37461268.632072 38371064.973361 13765308.608782 696502.007 10289476.674726 4311325.781 154160286.694836 34248336.727570 175546604.751995 79421003.842396 68456441.411644 41396567.632725 4341622.779 6802015.375 Methyl 16-hydroxyhexadecanoate 1187161.397 5057194.307 4338844.224 1426971.197 7353314.141 3570950.463 4338334.265 4406378.521 4339685.849 2945738.961 793730.4148 1804854.018 3253708.902 9190583.64 5169158.022 12921630.281570 7773572.09 3054439.752 4120772.78 991506.2098 1117549.647 Dihydrokaempferol 614938.3168 30000916.358065 11852416.034863 590344.6382 1597116.372 2031254.19 10410744.042909 11572580.432501 11566674.418369 1811118.509 11605944.098068 11591239.452320 5590766.426 18155680.420780 11243216.874691 14268433.070687 13573381.629948 12502711.175044 4558807.7 11010617.670235 2942697.156 6-Hydroxypentadecanedioic acid 192197667.869181 187559894.606024 305249185.693591 251556983.996930 20678046.426961 1476248.17 226418920.420974 226452816.250632 232896438.077116 254782600.878234 211656235.555791 237184249.000914 277810830.194588 249399320.952322 276112360.562972 222950165.004710 317496575.558022 213681135.986784 257747649.835371 202894862.769112 188797982.700037 (S)-10,16-Dihydroxyhexadecanoic acid 2375744.436 5944473.23 6808252.25 3289483.238 3493328.703 2942971.948 5559694.944 5486836.481 5559278.565 5838371.507 3747769.23 3471345.162 6800139.464 9604097.101 9206768.734 8083618.134 6463753.214 5042238.409 4649169.98 4279293.062 2349453.295 MG(a-13:0/0:0/0:0)[rac] 32904191.641143 16455639.709362 34805341.840931 15981845.080729 6806040.935 1357844.87 18538390.749226 18540138.216258 19163018.233834 44615116.558802 45309834.985407 17323684.742506 42594786.875794 23248596.323960 32561180.676294 4370349.584 7794090.889 10401713.273196 23762311.695720 15397499.629790 6309879.291 N-Succinyl-L-diaminopimelic acid 4661088.969 5531007.794 7278105.485 5087214.093 1986710.436 827599.5472 9787334.639 9576854.142 9577843.439 14385714.833074 16755189.115421 14795269.284975 11570537.283756 5442922.1 14259705.818450 11504659.260339 7974812.45 5871521.65 13597838.507520 5894434.076 3342788.983 1-Octen-3-yl glucoside 23497122.761313 33011434.281669 31823147.353567 39213906.405263 29918029.699589 33823231.511987 35709763.912114 36141159.961265 35720408.402295 38415001.729798 39454215.168269 34091340.287256 46387060.770515 39970737.799637 49354125.268629 44783114.334389 40298037.661041 24536105.271030 45732793.111061 28438109.553342 24054545.227923 (9Z,11E,13E,15Z)-4-Oxo-9,11,13,15-octadecatetraenoic acid 0 1626952.962 0 0 0 0 27504095.341052 25362849.883472 25367268.850277 57947825.805636 24084669.647304 12228579.221005 45583302.762870 150395992.188319 127981172.265524 33074.82222 0 0 0 51348.98296 0 2-Deoxy-2,3-dehydro-n-acetyl-neuraminic acid 42519631.988532 55249137.903697 84178867.251166 51299315.345745 42591745.200912 49741434.925849 46640497.633608 47689843.322354 47489310.534839 34635927.311836 33883526.585892 24605847.930713 32276990.090681 60066763.052293 61239012.392755 73336258.583636 50471403.557202 35249857.877373 23196255.863272 44962998.525142 30318378.271852 N-Fructosyl pyroglutamate 36169108.383610 48649761.605774 78380601.211887 57274912.842393 54937755.758509 67364442.478146 44669240.568195 43407825.041398 43412119.301451 33638997.794927 21946846.351307 22405290.097931 29759943.053352 45026961.404462 59360823.449585 66576470.025518 50684130.465293 31447793.157765 22790710.284185 32721934.401395 34128942.546255 Pantoyllactone glucoside 2335761.436 2906631.888 5148623.867 2246490.543 791175.273 1137306.445 3520001.669 3460505.079 3460220.789 4162897.035 3880425.561 2761618.569 4032595.701 4520456.393 5031253.851 6479540.203 2821545.699 2471392.793 3163742.328 5037380.017 1766765.717 13-epi-12-oxo Phytodienoic Acid 449756.1967 478078.5427 382903.7287 473068.8488 290406.7351 409114.8039 4118403.008 4270753.537 4117636.26 8928695.199 3882240.966 2727231.484 6882869.911 30956784.639701 20634879.129357 180419.8782 266046.3721 337270.4603 288475.5102 357037.5902 330505.0601 Triadimefon 1727714.48 4071651.929 1834294.185 2660491.127 3840143.765 11551940.309295 2638633.078 2640976.842 2543351.228 5444216.163 10937198.560306 4705662.953 2186186.08 5789530.972 5195675.674 3250796.853 1174870.89 1469841.954 6872263.618 3959946.927 5187463.778 N-Acetylmuramic acid 12653596.487827 26180152.698323 62282015.982312 26171855.153656 24778417.795042 23874413.568499 35779802.821877 35854536.914595 36156961.282233 27119245.342271 16417013.307595 11831759.680644 46119255.875479 46193139.292840 65196772.947080 55497999.440183 56112195.061729 23913420.802271 48118062.865322 30402907.581668 12298068.189267 N-(1-Deoxy-1-fructosyl)isoleucine 413081884.967854 804817207.127376 797387609.824791 211206958.554944 256214934.651996 234636076.308402 489063030.241126 489999103.938643 540765578.917417 610802981.373834 421136976.554552 312253336.528302 673621981.582429 587804464.192380 634687108.818722 444669729.551453 669058709.183770 729410898.697854 619230094.398784 613580925.057472 292970764.466356 5'-N-Methylcarboxamidoadenosine 568245.8231 3398645.498 15794194.954324 3430918.921 1593021.352 5454818.332 3752634.359 4137751.591 3782231.857 4579052.675 3383123.889 948442.7149 3962106.971 9626523.154 3195501.709 2955054.421 6836426.038 1181203.777 5238892.298 2321396.446 1088162.341 gamma-Glutamylphenylalanine 5892428.163 11112253.774675 7755896.597 2136574.268 3120575.262 4878073.044 7522681.869 7522800.479 7552494.523 6939311.892 5575472.08 8152373.434 8985821.866 10557161.400500 13850330.412267 5539383.828 5843849.848 4383296.189 3399949.171 6889718.151 3643988.688 Gingerol 17926684.619345 11810117.047195 13920573.446823 23811693.149338 13074697.046562 6369303.102 15792652.286338 15521357.535350 15792827.885821 18454313.363816 23960516.137891 11050555.749982 16833858.449640 16642506.712108 26635709.083842 7333297.428 12918281.237809 8702276.243 20650063.651306 15628423.589962 6703366.622 Sodium Tetradecyl Sulfate 7058590.405 19901976.256519 11649028.024910 8319880.314 39677893.485867 50603511.242234 23278638.456441 26922789.393655 26756994.558212 16350691.905451 7134139.675 31317227.662287 5830705.633 143650581.155597 13243210.473477 150843765.999620 58771449.093869 57427628.988473 22014981.895259 5054502.289 13898308.670925 13S-HOTrE(gamma) 2445660.664 3602469.525 3977957.261 2912410.425 1586510.031 1148110.004 5766939.357 5162317.328 5164484.949 5529151.918 2702065.454 4324931.798 3869957.392 8708671.953 5382444.805 9340704.354 5220397.517 4552199.45 2019471.648 2793958.459 1784008.254 3-Oxo-2-(2-entenyl)cyclopentaneoctanoic acid 40625162.684038 28114188.915780 28611902.491161 23567665.129704 8316722.318 6918088.128 58506607.009603 58788490.502404 58788476.262646 120166931.360532 66697837.570465 77853927.315664 87967737.623485 84774948.503432 14766711.746972 23711062.503936 52983963.472756 57246283.980801 4524516.682 55764518.207787 29255176.484850 9(S)-HOTrE 26466859.870871 15204431.384001 32563982.345450 19652085.966213 3569215.373 1928399.563 18047451.923265 17782994.050949 17782589.099546 47405267.332083 38247840.126126 21889558.295564 68502680.897442 14024751.047104 25325602.587151 5485435.226 8910333.601 14023357.161769 16615940.278662 22574546.629016 19240318.990403 Geranyl-PP 10315083.272963 50515005.693216 41864818.463002 21466801.138402 5582928.775 8095287.633 31496669.699206 31555411.999566 31673785.972179 27085164.029293 30872337.683258 22468063.932928 31163338.751564 46080465.616508 60840134.772914 44873321.269587 39556550.657816 15877267.537185 19855794.823636 28366509.605882 20250940.610255 (±)13-HODE 3733006.702 11138734.046060 6044217.749 4013208.176 9879710.676 9214341.013 12302593.967872 12560106.853822 12327869.007050 8030645.032 4685229.896 5476444.548 7868220.065 32204836.196186 11627507.468669 33543272.756352 26198539.583983 17186886.648967 8284399.098 5282157.309 3745602.319 9(R)-HODE 8479691.934 12162246.689188 14161179.352760 17259944.870928 4843312.387 3679825.863 26360982.443607 48174873.851860 48257194.690528 23172559.377859 27307561.826212 18881839.005102 48031939.688889 24730840.501725 63234481.977189 19262197.686221 16665009.408066 14969324.582231 46137894.437755 29252423.877662 20214297.922451 12,13-EODE 1905488.009 4303671.07 2706046.234 2086360.665 4043363.87 2861141.296 3777194.174 3833187.147 3804148.437 3263485.294 2201079.442 3038968.854 2843833.143 13643443.901106 4844877.431 15579348.546862 9366711.6 4978400.965 2603176.335 2501070.411 1675705.622 12,13-EpOME 14700117.203069 39137630.862634 43021601.113007 45903747.819375 19537752.687877 17662589.851245 34388229.353173 30571731.686033 30220495.511064 13106647.399533 19811768.525201 19959809.636296 22116256.258187 37356607.251582 23754121.495445 45079598.096350 32758479.083400 28540177.813745 17267698.653428 21094784.552452 14062101.863643 (12Z,15Z)-10-hydroxyoctadeca-12,15-dienoic acid 28858536.058671 34545893.448019 43219155.513357 46303273.175996 10230941.142122 6681483.752 39637570.183818 39637479.858103 39933157.255906 77331736.368795 75268823.892074 55748119.083250 75714209.532556 44122192.515131 65802639.783646 21440999.054568 25907760.012078 28735052.809072 54075148.432469 51044450.605098 27911059.064662 9-HODE 119142755.667264 121299087.332013 144394580.227808 183357026.870549 46244675.727628 28667379.938931 169968414.581156 170142349.474422 163205310.014183 371948705.908990 233983864.240068 224945890.888998 301393014.638115 182353754.987205 268865998.528458 77393395.349605 110556254.266174 207248314.454958 183299017.340403 226473574.241847 122153534.896653 Phenethylamine glucuronide 10376313.697567 17755351.210366 15049127.674895 5906757.132 9977447.124 10132318.235834 15946355.998000 15949810.670449 16695638.857024 10601692.608607 13119993.606271 9297448.106 21025769.718745 23212504.957292 19316582.733548 16419649.769692 17336704.342803 21114646.638167 12844283.588973 17605208.961313 31598740.448135 AH 6809 16257528.228976 27258311.655257 29446028.307720 10711360.605332 10267282.945351 8303390.103 19793875.688344 20187545.213117 20189396.035928 22125943.929297 25875054.236048 20923704.083422 35536867.852112 26388312.117455 23787478.010984 8985206.296 26688626.505623 19671663.921467 25569229.126098 16703366.556849 9212987.559 Enterolactone 37160057.798990 88509787.075591 67396874.264849 31705063.358541 39635872.062508 43118586.704071 43256712.392759 43551564.677589 43256722.334311 62970243.765102 57978301.563218 41446204.965242 72983251.968007 118604409.711692 78663492.389373 17008017.292863 24332946.411439 22360129.430614 35869272.504489 39923366.927726 21875448.342516 Decylbenzenesulfonic acid 9148363.784 10586559.036715 15157637.506822 6296928.326 11766954.491567 30400764.209696 11104434.814513 10382026.410655 11101168.411678 20700655.295612 17077057.255622 22533723.668216 14393416.182007 48107684.210886 16342175.070143 18241330.529478 14710363.437597 17338693.661497 23675879.349921 21774221.297086 21740000.858192 11-Oxooctadecanoic acid 1063844.455 1143534.7 1304196.165 2413798.958 824779.807 722667.24 1794775.038 1765254.823 1765426.593 4338779.689 2554160.157 2447088.907 3710321.689 1470962.457 3036248.725 374494.361 1117665.18 2110746.705 1893753.682 2792271.212 1139757.839 9-keto stearic acid 2621615.159 9756112.107 5758240.427 2557438.763 15470199.610150 14396060.259457 9412942.824 9421344.693 9595007.232 5317886.374 4966710.587 4733022.756 4864598.001 38121843.512292 8836052.97 44105307.981518 21803589.339312 10995016.592575 8204701.081 5011377.352 3409532.672 5-Hexyltetrahydro-2-furanoctanoic acid 4716567.98 21565117.667341 16844925.393967 5262306.632 27542715.834268 16454131.256205 23021720.997506 23163528.970811 23164337.852194 14163300.074458 12108154.073107 8602152.927 26281467.658916 69995310.997379 38328012.092791 77641028.674273 51683895.051400 22751545.893827 28535545.655207 16444249.280828 12344770.164598 Methyl palmoxirate 4666123.577 13487440.577639 10515997.808308 5095554.432 27817067.760080 23251040.501582 16206401.110984 16371035.547855 16370896.954981 9246179.208 8441966.595 7360496.191 9311141.88 53783258.456175 24350739.355622 61752745.232671 37657310.059034 26479245.810849 16819858.817455 8776144.917 5891317.478 (Z)-3-Hydroxyoctadec-7-enoic acid 185311780.248971 432105130.982685 375581966.561846 443431563.680340 84756722.082572 118853595.025201 476929111.201452 484416051.484740 476950501.527081 965199818.622792 796725369.825001 324657201.820692 598887914.544526 1362722527.192920 603949818.491837 1015038504.629200 566712552.506983 541277432.049071 573356227.449145 1083088743.028600 140395659.345857 8phiC8SPC 2674182.437 52043517.468049 48149905.064775 26203496.130144 2699984.871 9634609.293 38406628.574878 38896754.468293 38405109.530513 27985993.495506 30155653.449843 26695223.715188 22276628.879233 23468739.251410 23808332.086955 98242985.589506 31476484.135679 34901230.440196 115888611.480569 57405357.584475 13169007.720658 Chlorcyclizine 2710491.961 4141050.231 9419407.834 16497362.277456 3080327.54 6225197.497 9924949.013 9911728.867 10182072.905601 6620974.192 8152405.436 4361272.703 7375070.889 1022877.072 373312.5923 14476966.031782 3531357.321 5556289.643 18952146.519607 881336.7857 7680512.574 Azapropazone 6840090.181 10544862.625810 14915025.683033 8329562.54 3403672.948 5600545.999 13460481.967634 12622249.090342 13465218.997107 14859377.525162 14855078.204273 12565028.475990 14319577.669408 14009324.365373 15707437.023057 15563699.850655 14360837.827328 10327364.396689 17154341.770996 11302086.471519 7397132.273 13,14-dihydro-15-keto-tetranor PGF1beta 6617381.907 28201037.029082 16710140.768833 4817559.397 3632453.732 17215742.903320 16362364.442723 16061650.821952 16058808.013041 11013760.164830 5203904.767 7782659.535 33523309.963625 36403501.906297 29593452.147993 31152809.489076 29817636.365375 17028432.685679 14133416.500825 36380836.020264 24024022.346768 2-Hydroxystearic acid 28055110.687664 88702271.449107 92776148.021958 31422073.245828 235302380.785532 94387858.782426 105213079.639488 106716461.825985 106718215.071816 57989924.313405 35881493.566524 42897612.821485 70238573.548935 260989962.582257 118211543.356031 314863513.591791 307334957.163675 84597300.343624 140817566.927681 57434995.843221 24914635.088453 DL-2-hydroxy stearic acid 787165.7468 4514365.165 2045731.698 587407.629 33494117.253180 72331083.209461 12053178.277947 12051387.228068 11689144.446733 1869386.872 901666.5255 2622067.771 1433294.09 58896032.937271 3802232.89 72456742.060596 26633929.741372 14474929.720679 4125578.304 1465679.459 6083418.679 (R)-3-Hydroxy-Octadecanoic acid 1123350.286 3352710.414 2455729.443 1042744.613 12484492.219030 14090215.769312 4998871.036 4896087.318 4951368.007 2158203.2 1444465.489 2305747.559 1831052.841 25725007.672010 2644331.887 27655391.331232 14935129.937691 7362486.395 3754586.686 2028405.43 2243622.293 12-Hydroxyoctadecanoic acid 115730222.068655 434708073.444239 395326107.537509 118267333.897226 918800345.437366 440286039.319660 502109596.934402 507141226.308556 507147121.323263 243561209.037544 157714233.223130 181280070.427341 288071416.316835 1333851928.172660 535298783.517049 1463031254.503910 1343312767.283550 380173520.163626 648599525.778860 244040293.230608 94427707.495817 LPG 3:0 2300957.333 24262967.161252 18189029.633810 1717561.968 1660920.012 3307465.235 10513701.638756 10609298.684696 10608536.144133 8159657.618 5278263.507 3037333.705 8589475.399 29678838.149539 21031557.676564 23669417.372217 12892930.117591 12441576.183703 7326851.083 8399054.036 3419524.366 2,3-Bis(3-hydroxybenzyl)butane-1,4-diol 15720291.026963 4803634.774 5715103.868 9920830.39 20409548.748318 9451081.48 8557753.863 8557059.309 8314883.72 9986974.324 16649466.741601 10774622.583790 11783043.791328 1623819.957 7728619.303 20677870.189412 19690938.396832 2764279.459 9486009.361 25443050.367668 13103808.260487 DL-Valine-4-antipyrineamide 70029690.522055 943627991.914550 1126261099.733800 671825348.267241 37502130.101002 11072218.813389 948567042.264091 956059673.557006 948591171.093136 815955093.644003 930848299.844170 786765000.417033 1275038869.366330 1133244131.816540 1133912845.942670 1665586613.278950 787093326.897011 811692234.128124 1894605048.692460 1127336419.782660 332571828.728232 xi-8-Hydroxyhexadecanedioic acid 28477820.459055 119785660.409636 90278980.207948 24619813.830112 7517401.078 6486164.312 58649562.437569 58645698.721385 60867199.012014 47027249.204429 28821757.773367 30367843.073521 116584642.479662 143445731.229655 84840620.527123 68731168.090284 62455147.822104 34124533.516756 62468263.387596 37977567.292473 21937311.295667 (+)-Taxifolin 1778734.29 5269406.315 4664768.587 1898397.248 1590661.311 1434506.312 2143046.664 2121256.939 1215417.923 1267107.328 2084579.672 3713352.755 2746266.208 6110194.027 3994560.949 7336352.116 5993802.459 9576977.907 2123069.825 2867726.434 1042168.336 Aleuretic Acid 6295013.898 10986205.282058 13217159.055355 6606316.103 1113380.07 1394129.112 10785346.354807 10784585.674048 10977985.224297 14092506.124923 11236586.527070 8253923.442 13996051.855114 14276505.981595 17743021.075551 8520125.117 9584246.516 7694002.639 13758237.640173 6554335.997 5725732.952 9,10,16-trihydroxy palmitic acid 4607124.291 5688274.076 5487014.221 1575200.975 0 0 3764494.707 3694167.692 3693413.847 6545645.311 3197233.685 3095842.534 6686175.467 7514522.423 5347488.265 964484.2549 5054436.326 3895012.459 2807581.955 4375009.874 2568921.343 Eicosatetraenoic acid 520015.7823 15510700.000938 2386029.339 0 22623024.800756 11429326.092966 7231460.457 7388982.099 7230423.33 814058.6864 247706.9949 8344181.188 1141836.9 49568285.330529 11074776.781108 33158309.058404 52953492.087681 6517131.504 9546020.028 1193555.022 1400628.391 Sulfo jasmonate 103850432.366161 10161459.162335 13573727.461483 268965815.051089 14945842.064525 4243667.294 549669008.627102 549674417.522194 554647868.710010 12593872.766624 123398439.587783 90625197.745529 43534557.765022 3517597.637 86334955.147605 3543192670.610240 1796464040.319800 1503930308.047840 108922400.673265 226600439.197430 38314085.000894 1-(beta-D-Glucopyranosyloxy)-3-octanone 4875274.387 9388924.283 13675732.999348 6787894.095 6004692.155 9159978.181 11758718.463631 11796437.778291 11796635.026663 11105260.674029 11007238.182216 10419089.707767 13340718.182271 10153039.273037 16311210.118094 7816074.386 9721091.631 8315018.383 9647777.303 11381001.212822 6311991.405 N1-trans-Feruloylagmatine 13206005.707985 22457833.275251 45077063.264485 23733506.085134 12001377.818107 19029350.143886 26433058.990535 27004627.927108 27006396.149370 30156405.867332 29692588.165779 22894123.328248 37536398.491800 29060317.797846 45682673.011386 29609429.060528 25622708.616972 25771968.947142 38319812.807565 28473896.972618 16250405.140663 Capsiate 3917822.613 330663.2257 1004069.604 4840143.584 7813607.86 3043222.579 1731997.405 1251677.75 1400931.5 3128635.444 581943.2074 3334813.037 5469798.887 2735509.685 2879429.762 0 1407988.938 722424.7327 3201076.476 2819680.682 0 Dipentyl phthalate 760054.7884 565158.1145 0 3995623.292 1732112.896 0 18809771.755645 18793386.224261 18660809.514511 45418517.418482 28272800.010320 17679250.731727 39289320.567928 83003764.926649 75633910.735441 0 0 0 191379.2604 7384510.793 0 1-[(5-Amino-5-carboxypentyl)amino]-1-deoxyfructose 5237099.798 17374290.175513 18559626.013565 2953352.796 2269226.243 1872375.112 8662910.915 9043706.06 8670330.771 6170797.278 3038600.7 3231030.438 6564810.931 15124297.458321 11004351.396009 28473741.759933 15173762.743723 7080028.069 5387832.148 6007958.353 2211270.399 [7]-Gingerol 9011252.344 11109890.561640 1141152.957 1197064.98 11005128.746182 8243228.471 270332573.136434 268054998.302124 267565130.676699 626992291.702791 382345454.964445 245125040.238052 509607665.778063 1178750616.430790 1005153608.142370 38163734.845731 2881404.208 2859343.838 0 4899010.149 1177626.573 N-Acetylneuraminate 12478247.828132 43298924.058982 38746362.209517 12810123.117320 12441722.854431 7571754.783 24251099.245052 25897511.343289 25904930.365064 18934602.267439 17905340.828752 9931319.833 18742352.369985 26940398.929591 35672366.620383 31138834.466632 40581292.840915 14448334.994548 10366905.134807 26832707.040383 2085116.965 N-Acetylneuraminic acid 201633186.533002 339825041.271422 379672966.278616 115042557.932866 215380528.529491 209408491.212399 258674972.894386 258848519.633288 263001488.995640 190100522.629050 114894533.687382 169421130.913648 210402613.827531 395749863.172888 257259287.361114 311494509.850678 286964936.122801 119408247.047230 143678452.785593 211346750.738145 181198754.669394 Pyridone 6 6196662.118 7588909.497 16563466.758596 15162724.407133 2761599.151 6662939.065 15679433.148839 15935847.455619 15935996.531145 17435373.082316 57535874.330469 35620050.268010 38948173.350173 11153187.657375 8732443.931 17433037.342935 2899942.368 3399681.612 48627159.020836 7501324.817 15518345.475958 Dibutyl sulfosuccinate 60646360.891685 57276421.597000 101325178.686365 191851111.002680 28417029.042173 114671478.581631 90399572.884756 86277528.114256 90396729.673836 59566101.024630 60082983.120657 51186034.843338 68274532.291955 42100220.136091 95436274.896659 118870326.736483 52892118.721093 63147138.346854 156035510.710753 84568002.128820 38527647.299395 C12-Ae1S (Tentative) 3733439.437 4532629.088 1415974.28 924653.7043 4311798.644 6487339.02 4984547.067 5164295.37 5172124.46 8906404.746 0 4380073.809 623902.3491 27692738.992596 3671431.835 8226878.699 5809234.081 8180999.872 1278606.445 2676870.527 6984769.541 trans-EKODE-(E)-Ib 11400439.883011 23554538.541258 27527831.903374 22359313.426063 9893502.852 10135161.858942 13488931.928356 13479907.050498 7186284.084 7547498.358 0 1785405.071 7731722.121 20277970.236910 25282656.173540 5040692.045 21143306.954696 19790753.286962 13754144.401107 21572528.790856 5880896.974 13(S)-HpOTrE 14986695.022232 31007423.038166 30276735.848197 27497254.312320 9461851.325 8288565.488 19296216.669762 19924393.409817 19299483.352847 30452814.887887 2865587.796 3267627.348 17479015.055135 35695420.241628 32111776.428165 8317177.476 40073365.616876 28118568.028809 9222556.158 30342477.554485 14948162.149623 9-HpOTrE 3352635.396 6809205.18 4008842.743 2153812.568 4273226.129 1326245.424 30954687.237875 31001828.874024 30954693.838054 69374287.359802 29862142.994164 29797375.828496 58853742.984671 191440441.029901 112903230.603201 696375.61 8784488.497 6366633.674 0 6599656.302 0 9(S)-HpOTrE 11413412.649930 20954705.971437 23385174.687097 14871370.746489 5842457.696 1824012.455 20515539.012075 22585952.935871 20482188.169955 30568065.600668 0 9760089.392 23638822.395543 24634184.946610 59651372.128013 13169843.100856 14168077.816082 16955111.779276 15881812.767330 22088936.765747 7303383.337 FA 18:2+2O 37839541.860935 102310938.438442 117432044.420651 104056952.820873 26861500.559087 27379083.547092 95480550.812536 95479357.736167 97058585.348321 198237350.271578 113769915.831388 114986193.266908 140586797.251316 182932920.344827 172576977.120839 95375619.337400 65648308.506931 73847102.403110 65445608.427473 91870661.321799 57420334.169388 octadecenedioate 33943809.511788 506264191.184006 272888186.707627 109331487.226105 39536135.042434 58972028.192474 268451552.152679 273069652.107671 273077758.506315 145164787.131130 84037428.373607 108615258.015864 274236921.324031 619108820.791947 365729808.660447 843533769.328658 433307559.415180 212680156.309344 311914519.711479 120731004.169962 70266366.905147 13-HPODE 72142148.580775 77820181.988199 133644412.647820 111318370.532642 28478633.501981 25980866.949391 116827684.515217 119492691.409973 116826934.766988 230426717.903708 197024567.152343 115983069.739642 186076546.324865 179523582.379602 190460186.743751 79844770.761345 70062147.383926 81250088.689697 98518802.107213 119394673.980648 53914957.803568 Geranyl diphosphate 3537413.475 5754799.152 12453057.809449 4164181.085 655283.2653 2144878.772 7041237.207 7070578.67 7841486.495 7285787.659 13266746.044204 6632610.049 7088737.036 15641592.750659 10148876.120132 15647298.898400 11569350.085625 6817524.753 5043988.739 7643046.064 3757506.372 6'-Hydroxyenterolactone 23651181.128747 31772207.072151 38673536.452631 24878903.981920 16055773.264985 17563803.643635 59919902.832873 60407601.160613 60408194.723555 91223445.599317 81094359.705478 84973011.950839 139434015.535546 103506378.565849 88337687.443839 42280392.417814 53629110.942278 61373569.208961 52868802.302865 46745164.700908 35541003.142600 Octadecanedioic acid 5348101.155 11844576.193688 14739420.987686 6757657.826 7951839.815 5095258.489 13178000.294557 5660875.383 13103038.533245 23519719.856833 17151748.053974 10887083.201750 27742850.503689 26408765.129734 40297194.852663 22611588.172324 11836901.844299 10966758.197887 13734234.628678 9217420.501 9998743.855 9,10-DiHOME 26756869.341215 11773261.241443 33748681.987880 26774511.769996 9680453.922 6216987.199 31342169.064639 31301521.037696 26790849.970985 50007263.888587 52904509.968280 24232598.942300 55844355.381252 46580346.714951 44465412.668149 4534755.907 22498502.728230 21939605.446374 21394915.881663 13210411.147779 9652416.406 12,13-DiHOME 6242528.935 59182413.962254 24171489.486735 7278312.283 6487055.72 7865388.122 17742850.101207 17952603.292759 17952404.898866 15289373.823395 13213384.207697 9188170.391 16646481.409155 89570650.338820 36082670.438997 64222339.291664 19794758.959484 11621543.938861 13833702.492894 12500025.245085 21187946.229030 9,10-Epoxyoctadecanoic acid 2203234.737 13757758.667003 8395009.101 3254167.585 3684496.344 4225446.745 9408692.275 9408591.399 9381294.197 7138266.564 6797428.461 4800248.704 11733000.950077 22462392.545417 14071767.534198 25423087.020199 12791544.535392 7637839.225 12166230.408328 6596322.219 4817934.356 FA 18:1+2O 136027692.696197 231223065.880613 381483995.399966 219217494.445386 65834715.155560 52486217.767445 279949977.290235 280080567.946920 293072046.350413 471987687.099883 568270666.974766 220492952.482327 490239640.488684 395887743.015329 671183582.076294 246216123.139489 212205148.580904 161623008.229050 287849099.675186 278950162.319658 101933048.700546 Alachlor ESA 17505352.268526 24147840.225257 40385936.197052 35548913.306350 5251595.811 12166972.449057 49348383.428881 47878630.635996 47880129.500393 85319651.744067 70839096.475272 56692908.627139 90236978.820812 68164864.675557 137210354.252299 59566014.129738 31113186.942123 26812534.676408 59858887.467514 60387181.053899 20258267.640550 LPG 4:0 8482117.542 87371207.542757 57767561.391555 5811324.549 11803322.647560 2686839.84 29487004.008097 30106732.127580 30102618.603614 16147175.024311 9331653.709 9045349.436 13794266.486560 59589787.202666 64160847.900846 63033433.147454 45249075.798679 30513750.529397 15085026.093523 18703174.519613 4685804.945 Hydroxytyrosol 1-O-glucoside 14762197.171454 21017232.080534 41132996.619145 101272371.056407 30494353.683623 57536442.394648 49708933.760467 768417.4333 48684286.916812 1364263.014 135892760.617127 88439885.958988 107416909.422728 41220284.260687 168772790.145460 204061033.754187 19782928.813550 23358518.131595 76381430.099089 37382914.210763 47833463.454125 Phenylmethyl-glucopyranoside 14960564.352720 15435561.110995 19139029.187596 119785123.631599 16431247.101819 55437845.664655 43387505.713741 42101492.349142 42028326.729618 45372896.620675 68423382.799174 47245350.993906 76492859.958914 20383817.617096 40437242.654853 41289496.022112 12603452.547612 16128601.049767 63699858.058581 26535746.449512 26853422.827426 5'-Hydroxy-3',4',7-trimethoxyflavan 55868595.083232 80620376.546244 89652335.189217 79624813.550170 69580655.058428 70728615.181418 88646319.347955 89430467.991013 89429523.278716 93810573.229801 96063027.316433 81177583.043325 110031113.144394 90662590.584075 105137246.510879 90024349.013850 88905401.351570 76633002.941479 131638239.643985 92481172.185241 66204120.400137 Sorgolactone 14241247.551598 18928205.398777 24708590.196722 18381349.553201 10097662.631541 8983678.348 8593179.498 14501193.219567 14567912.915837 31391627.245770 33175757.375721 27657566.492556 29189718.194691 5017710.019 4095875.915 3156651.521 18594821.036881 4475283.766 31158923.748732 5566343.394 7514932.295 Dihydroxystearic acid 25613401.328164 169688141.907873 181950904.275002 23540965.726903 26214115.897569 9256406.969 161587720.779393 162533767.209970 162538664.667795 118736615.528711 20815612.594668 39262082.504902 131621448.879631 179388375.230771 564369861.810660 306476754.095186 274538919.079716 70221120.856211 230601068.077622 98610167.359906 24632242.286968 (+)-15,16-Dihydroxyoctadecanoic acid 2606261.749 7900678.222 11419445.261882 4302397.187 4516829.26 2348895.22 7892181.886 7815924.288 7949479.447 9210174.675 5366064.798 5263228.592 8090165.308 16242505.712309 15680836.371729 12715067.037087 10265439.477168 5423207.376 8697283.8 6551443.448 2792916.097 MG(15:0/0:0/0:0) 11217225.926360 38404944.876807 33748229.614676 12820903.799683 9113434.424 6337707.064 32420681.482404 33189469.753004 32422478.967135 38628728.387399 19158994.480982 19360450.772636 28880900.129048 62178026.693528 69221796.230927 88229428.477484 64830515.508036 19916039.556533 40885556.223557 24606652.817551 11120617.425470 (9S,10S)-9,10-dihydroxyoctadecanoic acid 39684749.849396 188604381.689259 261474365.215474 29283743.960652 55741363.786136 21185459.098160 187552465.481021 188495803.766547 188490667.465687 218226043.926424 90564133.053216 69534912.203506 158016238.325601 347736489.926372 450416167.327329 327993346.238313 301815089.832232 151955106.376973 211963266.083261 72875961.109251 19378167.079542 9,10-Dihydroxystearic acid 19034963.394424 43140230.333073 44300597.295384 20659680.298385 12202922.140414 4467303.832 42041281.137028 40129081.675139 42036509.666920 48772887.443266 65394936.775134 28536075.820902 46757599.545518 77339397.641467 78562528.850318 43886296.280821 53381241.066073 30306182.617958 49815784.801339 32138867.895078 21168795.498543 N-(1-Deoxy-1-fructosyl)histidine 9945712.12 15504462.713131 26810385.332123 110167269.685960 14350182.444955 41097120.948225 42122868.704002 42273652.322813 53390228.557085 18956224.798749 99955022.627202 108610794.297241 104381130.620510 54121422.431842 64804546.433132 205333697.473839 30139070.120587 30284254.112283 81988945.417639 19375798.605429 64536562.849326 Piplartine 7264007.952 7472128.36 16477650.850266 24168892.926396 4755355.873 8074780.522 20319361.010593 20283841.296652 17387576.830386 20263985.966206 35800491.167859 25533489.081465 36819390.908692 13767047.803529 16572178.842090 67240131.508183 4596256.814 5473917.449 15976575.361278 9343260.229 19698013.862124 N-[4-((1E)-3-oxo-3-phenylprop-1-enyl)phenyl](2E,4E)hexa-2,4-dienamide 9888232.858 14841118.213704 16358176.152296 14133132.807966 13058153.192814 13068787.602670 16600612.200720 16600378.930880 16517881.333510 17446246.583640 17234423.440417 13976941.720172 18616871.875923 17395726.971641 20290184.663574 11762238.956446 16741629.485219 14234512.291928 24099496.129495 17089959.461231 12034347.384874 Ubiquinone (Q2) 3300254.57 602500.3635 8448107.031 6674603.636 16327346.726668 9177423.127 7637389.461 7831144.898 7830857.597 6595783.721 458267.049 1564364.812 6851555.937 4652313.778 5197442.396 3420126.167 7934229.726 5736543.269 12240937.710676 22796992.762980 4040680.345 15-Oxoete 1527409.432 2646238.318 925523.5342 900651.1837 2094797.774 545007.565 2039062.362 2104964.023 2105506.644 1366410.514 390412.7563 2267560.998 1562212.057 2761412.185 2566855.19 163999.3401 3280032.366 2086864.06 214055.2995 3670832.322 10170791.115748 N(4)-Acetylsulfamethazine 2642375.285 4487391.921 12723358.655127 7827257.313 2516915.602 6018232.427 8770951.327 8772117.859 8929927.357 11443345.853412 10387556.942466 6688646.594 8777698.625 10224483.298575 23632835.728432 18008772.511546 6963720.127 6246776.846 12041844.631185 11196232.849581 4037828.006 QH2 1449459.718 2502912.629 1560556.152 2843176.454 10936660.107813 11290899.174582 3649392.61 3690500.57 3614516.313 3185488.026 1127227.327 1695256.732 2243528.037 4176199.907 4146447.07 2158541.42 1722523.323 909513.2376 2838691.239 8876196.314 2322403.016 8(S)-HETE 1226071.274 2485620.906 954691.956 602028.2983 4925841.91 3714555.173 2423821.485 2655983.254 2421945.12 978026.8002 779048.4554 1663984.504 1227664.413 7432599.414 2817191.39 3237462.86 4216993.523 1818618.929 1653478.036 1538605.668 3211659.781 8-HETE 9459719.734 17420495.794734 11078875.738988 5274881.002 9203021.155 7129566.463 13125846.964518 12965301.445689 12626262.472438 12617959.621953 12485468.264425 17353403.967139 22583875.289551 17210048.601497 21178229.373747 5739564.523 14311055.685150 7770155.685 36024659.482039 20641692.927049 133984313.611835 16(R)-HETE 9560794.616 13757579.197569 7579992.874 7939101.055 13025544.943678 7771562.343 13575295.465894 13845759.943127 13845648.773649 11802003.252060 10415690.647676 14711725.566460 18337866.763182 12377210.633237 19211568.114094 6196032.259 13242829.055489 9245113.992 12482881.074781 29758209.872023 56178197.631859 Thymidine 5-monophosphate 9214931.095 3066923.761 9120006.806 24090997.552801 4800526.085 14555382.742652 9023660.159 9449182.71 9021546.515 33237867.026122 372127.519 1734367.412 10211810.782234 14512347.113796 11772334.487739 18586196.722198 6513938.219 9763543.539 14381742.733662 14503003.309331 3535494.498 N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide 2356158.894 46298.6693 273107.446 864529.4472 256397.3603 240099.9951 633262.0471 626772.9804 1118715.118 253695.1093 197773.6018 205699.26 451121.5361 279969.6679 3386034.298 754083.0881 96259.85751 206932.7585 781550.6056 307617.9839 44571.08797 Berberrubine 2193827.846 3489701.886 6452261.312 15713454.499491 2021066.799 1839607.59 4088362.222 3910559.12 3910897.659 6958314.624 6278545.37 4974974.791 5326077.964 6801279.829 5794970.324 6267261.181 4331729.712 2672170.453 8193696.244 4557278.533 2651276.452 (S)-[8]-Gingerol 2307050.3 3809048.397 1865479.212 4336642.371 2048517.767 2982387.049 2958803.953 3000560.738 2958903.224 545924.8952 1824779.109 3346573.11 2762167.3 4448876.468 5355716.288 2006177.221 3272465.878 1750501.519 2397362.428 1269746.142 919039.2853 Decylubiquinone 20223695.640430 20341152.966811 13116119.386328 45701098.221075 10295076.636416 6436057.036 20992803.952383 21552207.573615 21550197.702880 30226836.370455 13108456.043569 16269897.433029 16781186.626690 38421357.098896 32151830.141121 34134568.490363 33571739.609364 20576043.151485 40305722.506721 13611831.910162 17154095.697094 3-hydroxyicosa-5,8,11-trienoic acid 222421.4901 997700.0386 1447400.673 126723.9257 9302606.005 3680327.087 2372718.977 2318769.188 2368060.337 467630.2707 228878.3802 558344.2967 751680.8068 6857558.21 1943498.953 7170305.642 10489649.431830 3199084.681 1218146.002 484065.6446 511056.4088 Bialaphos 3443669.791 6404485.88 9207024.606 19452565.156160 2636925.158 6789148.846 12691557.732576 12688807.647585 12463804.341531 14640727.191308 36393572.570643 26951950.699208 23389285.067618 9369017.332 16055297.577578 16315753.301936 7615475.855 10185144.438830 17535558.593037 9818252.604 7217736.149 Vorozole 4251056.632 5479560.507 9442340.433 9284179.547 3041803.562 5940188.962 8046312.639 8046340.134 8027481.543 6415292.575 6615607.016 4363686.056 5315273.054 3771689.919 11470210.961447 21823425.395063 8463030.978 8099398.17 11742182.518266 9878294.699 2178995.641 DHAP(10:0) 557777.8985 316359.2608 1522044.259 1346563.373 359802.858 869711.017 1506215.035 2376313.989 1422999.798 1213996.252 515446.1873 305444.8924 1364232.66 1727790.651 2167630.267 17617255.261438 356557.9485 276120.7745 1862022.864 930122.6618 329286.7713 (8Z,11Z)-3-hydroxyicosa-8,11-dienoic acid 0 214741.0946 126115.9964 0 5169375.4 2855581.561 1029475.538 1031039.78 1095515.517 86952.81455 0 129474.7346 54139.75285 10662584.158456 603243.5043 6660149.887 2764264.452 1010022.691 285333.0459 0 9022.312395 Urothion 684469.9623 751053.425 1853959.493 3447957.7 9560068.243 16048288.062006 2964928.634 3016472.018 3016259.576 2518225.717 816235.9283 7688901.338 3388699.644 452480.3014 1217824.938 3882615.136 1600939.595 1731526.73 4236974.564 8272386.688 3587121.008 3-oxo-C14 homoserine lactone 16771485.825677 6992868.425 3782902.929 34198111.845685 1977563.293 7967177.366 5543092.603 5422959.968 5423693.845 2243541.002 7288755.281 4128745.604 5346681.635 9890673.979 25128022.827317 3974224.312 3513151.775 3644857.642 3293823.479 4576475.689 2316486.791 Bilobalide 6986275.983 11306987.489925 10565251.853236 5623776.993 1210796.74 5449749.041 4857261.882 4953604.32 4953507.803 8987352.146 6129729.791 3027815.304 2846021.66 4201410.178 3107831.372 12021313.881779 8328294.258 2224938.078 6720666.298 4906193.097 6476355.152 1,5-Dihydroxy-3-methoxy-2-prenylxanthone 575300.1986 158531.3784 940413.0423 909217.1317 306499.4032 393001.19 1101603.764 1096461.283 861505.3978 1459499.979 916922.0366 425801.5772 1383143.199 1680282.793 1972436.33 2181126.583 3527376.265 2040848.27 1468172.575 301183.1914 333865.3961 2-Dodecylbenzenesulfonic acid 50427404.436267 61250695.271935 51534071.260390 51303444.396019 92995515.357880 84528510.195236 72458578.271415 72509468.267577 78620055.437877 46652559.753624 44152744.074445 125408395.652585 52652818.964046 117787066.140370 56917210.590928 169330813.342613 55891754.219663 170485941.702626 33265426.675072 36319022.554182 75838540.289091 4-Dodecylbenzenesulfonic acid 13212157.011046 29603999.110392 14779763.316121 11911071.344691 74645704.309226 78535192.882810 34841187.045829 37440812.563299 37473294.743518 14970886.761454 8329986.978 25000418.363681 11780877.548929 20664522.453133 14944333.323608 151127032.876994 52220072.011960 44631398.510338 20752540.133160 11721090.280241 22307117.268790 2,3-dinor-8-iso-PGF2a 12703964.215596 20430616.871920 22951453.326739 20919799.474018 9207788.752 11145589.588199 19158604.047128 15420667.530520 19135218.655747 29689215.953593 11538422.103397 15473384.238786 26735324.606726 20778618.058043 21016977.619338 19486077.060091 15659247.814910 14935629.665646 21946285.945659 24313506.708285 10436019.435996 2,3-dinor Prostaglandin E1 10990768.182889 16032134.721368 34703199.775446 20653693.715037 7313705.185 11603121.203994 29710588.837595 28315738.163854 29673861.123895 20627621.404401 23857459.720548 21760832.649783 20996290.202717 20934693.916926 30469394.906477 27153959.615784 18736146.414851 21210500.813653 33733430.305672 24747353.375839 11366839.940431 Avocadyne 4-acetate 2381802.602 9180633.796 9977065.284 1420774.735 1735619.108 2168561.23 6899577.511 6995090.497 6921161.436 7055336.309 11555287.396457 5171278.204 11085125.944827 11155515.519285 14196212.972099 9750020.093 4940380.904 6139335.694 2944070.272 4316741.988 2114856.391 TG(21:0/8:0/8:0) 1206851.43 7643738.205 6560408.7 804198.7647 722470.9394 2813073.668 13724642.657791 13716448.046452 14374488.910851 725761.8566 566527.7493 1449986.564 480306.2578 31044691.378370 7937830.637 167096214.253046 34601224.307876 22133199.263744 12141198.540679 284807.5442 0 N-(1-Deoxy-1-fructosyl)phenylalanine 127181320.416128 195141079.710129 152550095.342675 39936956.951605 72266598.083173 65450067.512186 123894312.007000 126570761.496702 126572475.999557 129495979.818258 113394934.063846 89075138.637800 141140190.030727 214068726.940173 184035075.597065 148689360.658147 140813975.472328 140271469.815039 92340982.133734 166228156.728533 76482403.541220 N-Palmitoyl Alanine 125259.1525 2407056.657 1555172.366 70241.75595 3613783.544 5573868.721 2908453.515 2888522.527 2912516.973 2057464.779 85490.32749 2363841.524 864178.6267 13092555.149878 4495616.254 13919693.781164 9686371.634 2861988.108 1778247.222 88916.71017 176829.442 Zapotinin 44862718.189131 81733298.022849 130436285.707100 54995542.368933 26952515.361473 24893648.522763 88588589.162927 89441157.111055 89443011.306937 135532834.452639 52487654.649738 108786653.721850 146783662.837390 196777662.377704 116638401.319438 99112306.713923 107487776.928111 83100179.635068 62383846.435129 35448497.385223 37436356.431657 (10E,15E)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid 39028349.618973 38225200.574844 54800840.740369 34932226.364006 10197636.008394 5667376.718 30546198.500080 30839225.819931 31225337.719323 55630749.168776 60173372.797174 30586250.560911 49682291.355987 47163551.195937 49655274.561571 17692201.486593 15465738.729592 16012219.936124 37538323.004367 43457336.874665 22424147.288910 FA 18:2+3O 18852584.084932 115552448.862008 64526674.763266 31541719.152628 12673469.357530 16876959.842608 69129026.038636 74187307.746877 74144527.376527 51443603.191964 51778862.855546 30457770.547320 74049841.421675 110838638.645231 121858829.107394 182273408.007502 113717841.078585 54163812.616819 62643765.047997 39460152.696039 43511901.551728 Auxin a 18219862.840537 24046271.623186 48304844.745563 37438882.340819 8290996.223 10213554.578297 30252418.307875 30897358.585720 30889047.686895 42995413.710265 36700269.183282 21745126.622775 31183988.765877 28275919.300978 50744936.921278 26887014.203006 22808866.183702 22156024.765024 26476651.737525 34748759.810735 13930731.165345 9-F1-phytoprostane 72622113.017737 93909532.699527 131141869.487872 98770525.669460 44796967.835652 39548058.410667 116229991.620061 113972351.246907 116226038.659029 106913335.296083 107117000.558391 76755108.574758 116368980.644621 108003677.793532 199125066.003463 76628106.603851 117564756.679376 104041531.389808 144684216.689743 123928770.393209 68063382.195932 Docosahexanoic acid 517744.4814 16861870.748945 2618578.26 319526.6678 15170668.867911 16473145.912423 6760525.379 7310174.183 7315573.854 760837.1876 178100.3318 8751154.347 1237088.083 48251745.446539 14747571.969189 24720365.395145 39977469.212524 5931314.114 9298207.264 1361534.206 1351984.405 MG(0:0/16:1(9Z)/0:0) 0 961351.9681 153806.0446 0 3124983.289 6462086.967 1225526.294 1226398.854 1336447.769 533951.7868 80048.23448 935868.3285 305514.921 30030813.888277 2011955.231 16049246.380192 7166954.73 1113407.472 746848.1364 59618.82074 31973.87302 2-hydroxyphytanic acid 571662.5733 1838107.049 662796.8926 0 20703150.719625 30894536.823022 6929539.949 6685143.906 6931684.776 940164.7928 26423.20478 1980805.49 139881.4953 23231951.179167 1375667.607 23900907.028880 10995095.118475 9839980.343 1830775.462 204291.2152 4649937.024 Adenosine-3',5'-cyclicmonophosphate 18043073.946838 29730261.233703 18505651.037402 15059663.474399 18132239.966992 69080126.124674 31480334.329121 32902102.391290 32913625.313524 27897765.718248 9695085.905 31713886.628059 14909268.892872 68762265.350667 66119705.163402 82662117.993083 95046202.609187 37045728.798435 36684484.230236 6930558.769 6385565.872 LPG 5:0 2850715.044 29867545.099380 22303920.066989 14893377.228721 3282964.491 1897941.11 14709676.058022 16282887.772746 14734364.732180 7184549.26 15815723.597662 14663249.223048 8789439.025 24638064.238328 35486469.017967 48560789.385944 21251858.722949 14943712.789681 5750277.18 17701349.922821 1461385.648 5-Hydroxy-3-(4-hydroxybenzyl)-7,8-dimethoxy-4-chromanone 411143978.965674 636608858.783702 963003539.696708 588832815.043905 268554632.045447 430379893.164251 733998632.198440 740417488.202552 739941750.038802 1039483708.456550 612493968.953957 751006474.106075 1098400308.597420 1308549574.776460 1000458841.758610 824844199.736529 885789132.863451 598850413.837736 852138592.999507 354798963.909755 315219369.560295 Isoamericanol A 155206673.433352 121852263.087682 1016896840.087560 487789476.350035 138875188.022920 46317420.979863 358000074.501397 362112667.458797 362120631.445824 307030200.953488 230407813.982675 176152099.617253 283664153.170895 98675383.092054 164976820.711037 853523243.839809 787361198.038095 582893867.795721 122930323.205134 252440870.057061 191398481.433879 7-Hydroxy-3-(3-hydroxy-4-methoxybenzyl)-5-methoxy-4-chromanone 9647858.813 15277024.676843 49092452.441279 39488213.402497 16648237.869875 25669966.656747 37514262.864591 37514313.977183 37756006.756413 27552520.489656 29370767.171167 24622950.122483 32421981.406564 2348372.871 17736759.045806 59769334.292545 69803886.343352 57310607.517669 72135371.440161 45039300.240129 37889158.079744 Halofenozide 21458335.474185 29573407.437591 31877017.909743 94155664.447187 27653233.368412 38582796.851562 66869062.073170 66900117.648717 69759431.990699 66437199.100199 30382045.468408 45564789.438583 83939072.757398 53758585.751573 106109508.343773 116230345.504019 92443228.301116 81658575.715517 53050409.974067 57834589.285649 33439942.216512 5,8,12-trihydroxy-9-octadecenoic acid 38568059.674583 522503467.984264 252922909.041017 60365148.455510 35911978.163761 34138257.009201 211405177.455086 211405083.877342 211794469.632006 137287320.763697 77314921.122081 63640811.253003 220845886.005694 473540441.197488 380736337.710507 563093405.714754 426087723.316255 153307626.696671 125626028.791043 71932199.363254 101650754.096112 9S,12S,13S-trihydroxy-10E-octadecenoic acid 217194874.491965 143163634.367543 222842376.581442 182349343.223742 49961777.301340 35787750.650610 227275784.133549 227274704.455756 226111354.713605 784004318.159851 456866815.955436 273671463.402330 488976944.852183 327639752.246347 367431295.759531 93305895.425995 63663352.975804 253844524.895818 159620994.336375 278694722.235487 116719032.911091 4,8,12,15,19-docosapentaenoic acid 67490.69314 2014331.188 218557.7722 114337.4338 2789627.954 1643712.116 768831.5036 783283.4081 783490.9485 606015.0766 281081.2098 1043270.34 330902.4297 9202143.975 1408934.769 3986344.34 6695175.707 587841.2939 1092521.092 268977.8954 103352.8269 Axid Ar 28895933.965174 21820975.890848 188465751.710707 90707146.166729 25009302.956747 8333180.097 65547005.691476 65556245.518544 66266468.029530 53940578.039435 35991453.487620 43471056.824344 44478980.620274 31363525.956505 30297267.227375 158277668.382942 144611091.784705 109870393.534874 4880914.672 48047573.366959 35309456.656279 (E)-2-(3-(Naphthalen-2-yl)but-2-enamido)benzoic acid 637200.433 1390640.443 4434076.081 1475900.982 1608952.765 1291023.21 6438903.393 6322323.427 6324057.038 9318404.55 22797484.243834 19058545.640500 18130763.629070 13645813.217375 5004074.481 2574256.082 158243.347 174223.3641 6039189.994 1056967.434 5519230.753 Phenyllactic acid 9451169.154 14537088.136904 22115641.728895 12623485.668281 5637165.774 8911921.91 16785775.075977 17376158.859911 16798924.767533 23974821.768018 12292129.047277 16875502.641427 25749641.986986 30399141.834353 22475730.236539 16813481.118070 22133803.447734 14001886.815194 19306641.229464 6618579.277 6465812.896 3,5,7-Trimethylepicatechin 12021470.163004 21887786.261422 21329869.171665 3370934.098 20440348.061309 25636242.830993 26217927.227737 26216143.667355 26548379.415340 30691536.705569 25187622.936156 31566103.663468 34108306.754432 31461144.555847 27634718.434101 22858387.671140 26996159.101918 21378313.743694 41576330.798951 30507076.817479 16719018.467555 7'-Carboxy-gamma-tocotrienol 4837481.574 3310239.319 6697653.173 6099803.2 1616915.837 519114.7608 2848040.918 2847331.638 2660270.602 805785.9025 476950.857 426110.3892 1343121.642 440943.6815 1158676.654 6083162.797 1384620.774 1509246.167 9122586.765 5179206.91 2452912.153 9,10,13-Trihydroxystearic acid 136238076.244116 305730985.634212 277961368.289738 113983541.220726 54442559.877428 21856618.433945 207773382.923684 201471728.440748 207680085.863584 340050885.970130 162537378.217139 122477839.171572 191365903.610699 403483778.550233 376753515.725052 211330450.995668 189744410.327480 176324192.413429 221432165.523027 178193233.477988 82886451.481589 Phloionolic acid 94957323.418341 112421317.090527 178087235.525809 60816129.627522 31883864.766202 25642415.607417 89834346.051573 93286491.934376 93289688.981684 159488320.738223 161478788.439286 66258400.154399 144618992.455098 174245024.597698 149350530.763459 25182609.345590 42424754.524145 56449685.100373 101681600.817435 61777865.483481 39997145.546144 Daidzein 4'-sulfate 4457510.151 291620.7184 7647142.317 27967786.148592 6266511.21 1368006.429 10072905.981109 10074446.792781 9853710.606 11928930.364932 33375752.456048 28245769.849737 26158616.015965 3855476.548 19112098.855407 0 4282649.501 4866371.88 3579203.453 1304601.197 888679.9598 (E)-5-(1-(2-Hydroxyethyl)-3-(pyridin-4-yl)-1H-pyrazol-4-yl)-2,3-dihydro-1H-inden-1-one oxime 13531234.682938 11941251.729886 3684157.719 9014795.922 10303535.450599 9144160.142 8718313.061 9119462.918 8708627.729 17653562.775924 12485249.120152 11013375.623617 13523932.557299 6998789.867 6303994.148 6239780.799 7392072.757 5961623.907 14924206.978299 21875157.906983 12526936.232581 DL-Methionine-4-antipyrineamide 1753200.568 2224275.57 6051035.199 6161567.923 2962585.024 2187640.282 6412351.882 6889753.385 6891976.664 4848574.532 4633367.85 3933925.567 8050863.971 6318696.949 8346330.476 17429021.113331 3011390.174 3010680.885 10583980.400703 6053623.501 1836541.139 Arnicolide C 4089728.063 6779674.661 13124323.536736 10813801.100301 2704171.159 5878478.559 6133526.683 6206874.964 6206774.314 2166841.044 1473284.048 1716206.579 3434417.947 2706128.699 3966269.701 12480198.654255 4862746.516 3472518.093 16856146.310936 13700143.020129 5478466.789 Prostaglandin B2 1725171.261 15026483.594405 8844912.921 7994749.503 959915.5025 1963334.553 8106097.779 8221975.439 8222185.488 4748155.639 2768534.637 2431286.812 8290712.13 12253571.938731 9627770.123 11302674.652865 11387566.776406 7186254.886 8909548.923 4775258.187 4159132.09 Hepoxilin A3 6460598.624 11585096.754502 9250360.863 5636875.053 7268187.651 4096164.647 9579869.145 10778262.253367 10785718.689192 8049401.963 5613577.706 10501514.528114 16336773.470523 11515899.832097 20262829.181750 1598361.939 10183814.734755 6126205.54 6905781.717 20519687.631209 16607721.424669 8(S)-HPETE 4128067.101 11141754.918327 5200696.483 6510844.21 3855000.494 4480198.413 7852888.544 7831254.514 7815707.902 5503718.347 5303806.888 118192.2049 7630008.052 8763274.009 13709631.423076 5963328.021 9514266.606 9362990.792 6553114.1 14350158.051724 19532539.649900 Oclacitinib 8246428.926 10478017.374086 7009521.852 17506202.384484 480816.9896 1775668.076 9411637.589 9528773.472 9412460.949 18756830.009753 5969373.081 15204984.636507 3733271.464 6088870.109 11417751.398589 31364219.062229 6802145.634 2256162.768 2903299.387 5872834.624 1749153.5 15-Hydroperoxyeicosa-8Z,11Z,13E-trienoate 178232.9874 558808.9393 419609.5021 89064.31277 819840.3491 251279.5878 1854887.031 1869356.438 622897.3552 1161533.128 247793.7561 2724160.713 290080.107 9312049.098 3980807.468 1591335.11 1790653.832 349773.1737 17615223.494468 4296966.427 7448463.087 (±)5,6-DHET 5179079.214 24450435.759015 23780983.543509 11511552.948369 16184534.709821 13852026.033370 19721727.340973 20061189.135624 19719721.307018 15697397.950553 12883599.102049 8448792.01 21406853.425327 24426713.039839 32130482.196879 34549762.022611 26142852.204156 17146738.873671 10857476.035764 20984684.661037 11725398.667377 11,12-DiHETrE 1547201.437 24557760.638209 5343127.267 2563639.113 4382409.385 3331441.827 5226751.977 4594870.666 4577414.258 2953067.797 4319043.731 4677086.366 4341161.069 3047847.398 967216.5678 4629891.304 7416821.484 4085275.069 2785868.096 7687373.828 4227148.434 N-Oleoyl Glycine 77506.35444 1552418.689 1433386.579 0 2314962.425 6596438.837 2414701.694 2411828.497 2659888.606 1089082.21 62286.75955 1529266.794 672189.4979 8319294.7 3713847.876 13593662.124745 6462629.035 2072608.42 1007890.951 77819.31009 128729.4415 5-Chloro-3-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-6-methoxybenzamide 5737587.984 13335757.386439 21858178.021376 24572023.968662 4842722.289 6973540.904 16984024.877298 17023569.083595 17023582.983580 19528035.137494 19986194.387790 11235372.348360 20254716.449889 16309503.859674 27530447.129217 19315435.904019 10365534.044735 9058616.694 23890107.332925 19945142.078054 10893445.287868 11-deoxy-PGF1alpha 661885.7372 7526169.619 5328076.998 536792.6556 2267870.477 2346629.198 6835032.753 6833405.624 6745058.163 2547086.402 1579253.552 1558447.402 5069946.354 21825755.009492 4651966.955 35701779.620819 15525052.376812 9113616.258 8872597.257 2310842.695 1927868.593 Stearoylglycine 0 493604.0978 184361.5177 0 1433297.772 2488953.733 718642.7226 722661.5492 730903.6514 260549.5563 0 316274.4747 0 4044161.391 661134.9633 6701282.218 2490931.328 1390037.785 168022.8947 0 41819.34539 Tetramethylscutellarein 2839666.202 2691484.446 0 1283349.555 2604996.22 2884930.087 1865603.331 1945492.586 1833172.04 1350620.771 379669.0204 4087744.628 2612454.644 2621490.293 1511195.121 2919499.055 2470175.31 3706244.631 2875636.761 3110331.991 5548269.52 Isomaltose 13675466.414952 8053778.623 7743815.55 11051036.170865 503341.894 9140223.587 7999489.172 7668205.261 8004235.232 9153811.524 5258127.61 7006079.31 8597433.117 4309788.645 6488531.166 3948559.957 6707680.867 9935687.827 7714829.136 8069706.672 8235045.514 Galactinol Dihydrate 8704636.117 4078573.854 8350986.015 5560107.642 3224224.452 705592.5366 4791418.381 4850635.091 4791571.202 5270713.524 4548729.188 4147363.467 5292085.449 3009218.22 4251903.791 2747412.146 3427464.377 5179403.895 4290548 4531030.924 5410334.461 Galabiose 11460551.703315 17216654.766247 12606647.846931 2657721.68 12956276.473848 8890985.789 8872504.899 9531298.451 8854561.648 6987235.297 19933810.704711 13264434.395823 8181345.793 10628436.002128 8574732.517 9715467.034 10454713.491141 19552701.471759 21296462.937185 1420411.295 10526978.898355 D-(+)-Trehalose dihydrate,from Saccharomyces cerevisiae 20967976.557163 9257422.483 9765316.167 12150281.465914 10279401.303085 14592991.235316 7077494.097 7510859.058 7085470.883 9974933.903 8916020.414 9517018.033 10070859.699074 10727039.132937 11880810.660324 6466527.153 11110932.921746 17332939.926618 10693439.523420 8558876.208 12465446.660803 alpha-Lactose 2331326.737 11471781.292033 3060143.047 1108660.776 16050175.078879 14273511.413966 10626091.217384 10170565.837899 10645770.877425 5222835.511 9504627.414 12619288.551954 18611687.281498 9073077.678 7099127.74 10206395.953492 10030440.285087 3030481.102 12763542.081811 15628428.075291 12377062.132130 Melibiose 9673597.719 5845573.928 9468158.876 7849038.931 3585465.79 4067663.499 8265482.13 8628555.014 8636170.23 13121711.453253 7560012.984 4418023.359 11976118.369937 11761713.271885 17746330.378395 11650850.944499 6045304.193 4740579.674 9842100.726 8814694.133 3407322.703 2,3-Dinor-6,15-dioxo-13,14-dihydroprostaglandin F1alpha 7503798.286 15362105.055087 18482237.173930 12077154.911861 2068496.545 7615322.436 16756908.928890 16756400.138469 16580569.673351 28227022.291122 20911677.738895 15706424.376442 21427603.154099 32367743.843174 38940053.053902 11171014.886053 11636190.821329 10952364.358217 17533531.675871 14089644.479494 8814364.563 2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzoic acid 5310156.697 9472010.206 11050914.948510 11833800.388351 2909412.613 2534234.292 8812978.956 8928887.319 8934169.585 10828872.620683 8915807.633 7487681.553 10131575.363103 10071312.083193 10042295.654699 16291462.879909 7769350.333 6068786.532 12675647.327668 12732457.337447 6612609.006 FAHFA 2:0/18:0 12151.57801 3709682.06 0 0 7120083.215 11673478.373979 2754572.101 2790937.926 2754768.885 74050.99459 0 35720.29208 22249.57379 10586648.142861 1035784.395 8325510.38 5270698.7 2689272.853 1937321.448 93199.41 198303.9982 N-(1-Deoxy-1-fructosyl)tyrosine 721327.972 567436.926 537757.5105 944101.6382 879273.3301 588617.0723 491957.8266 492593.6936 521605.4103 1114391.664 2352488.025 880364.3163 821688.2711 891401.0155 1815026.881 637109.5834 861596.4135 629165.6726 777315.8304 555956.7101 1606830.773 N-Palmitoyl Serine 8819376.367 27424736.601192 13926435.017920 5442818.284 28496452.607219 81086857.489146 31790229.876765 31841348.434777 35262089.019342 24990164.990452 7463720.019 36580772.784103 9862984.338 78116569.392175 55287643.037511 93659593.075598 78165988.253769 34093336.463328 48358830.791284 4897376.537 7568139.245 FA 18:2+4O 49910174.039978 78356850.496517 99673957.341194 54869200.019675 20022546.044079 23594684.700609 73652811.778003 71888941.576573 71432169.731779 72645708.332796 76681588.749483 54225428.593557 810901.3456 72009877.640328 93531044.682029 74790709.168113 81000269.986079 62795177.051566 102800460.919559 76707545.672273 59409406.321354 2,3-dinor Thromboxane B1 129701962.431743 153026317.479567 210527208.149757 180060407.585323 71773467.873757 78563828.721721 165760170.411820 167586788.393715 167562476.501231 177193870.173966 197401184.862279 147098736.916844 180427545.142768 152827081.110932 194983942.176333 144141487.196142 135355600.345552 133431917.815768 235139764.869545 197888080.078809 123976367.024632 (±)20-HDoHE 1433787.865 2770120.432 1791397.041 4270043.468 3434272.766 3925805.314 3749082.51 3788850.85 3788515.749 2138279.406 2482044.871 3966033.006 5006988.711 3021990.099 6397114.396 911399.6535 2554207.927 1426302.099 5192981.249 35468015.322304 13443158.668673 10-HDoHE 5736948.911 11345310.362159 5047692.748 5900028.341 7003077.112 5112971.543 11895418.811036 11954571.045256 10666006.733749 8469610.663 3577820.549 9752524.813 11176630.103160 10350912.459144 8887539.378 4148989.444 9422123.531 6265836.939 9889210.396 1736556.803 29450207.487117 (.+/-.)-4-Hydroxy-5E,7Z,10Z,13Z,16Z,19Z-docosahexaenoic acid 6985909.528 12426022.407366 12070484.214232 12789692.218218 3739172.973 2621334.881 9915478.444 9915356.752 9731801.355 12747143.986619 12459510.591539 10350245.572043 13926973.768743 15296176.370610 10592607.194679 22765534.394899 9653012.199 7593299.942 15072339.443395 15161764.789377 11586109.949997 DG(8:0/0:0/8:0) 325479.7568 15111101.739108 8376864.533 2837673.478 2379680.627 1449568.379 6242214.908 6355658.583 6309110.932 3905255.332 2932778.115 1798343.383 4548804.963 9900927.173 5511534.884 15055612.759240 20969029.141346 9632244.933 1751063.33 4327345.04 1659257.315 Gibberellic acid 3563793.551 6030850.383 13586477.852729 10860330.288232 8301206.755 8202872.715 8337206.631 8459361.421 8337409.102 10258017.736580 6548826.772 7413953.538 14960819.668509 16292453.428902 12129542.118482 40163148.900389 9963031.767 6145353.368 6145003.167 8926066.298 3474694.696 (-)-Chimonanthine 1006678.456 61570427.930369 596999.3188 25451.44066 303794.2343 406807.7726 6881854.385 6889826.009 7026370.644 1135173.146 1152960.017 2462783.569 426739.129 24822749.018632 3894973.161 1887508.61 1372347.598 682462.7219 16061305.344876 3938235.626 5713273.182 (+)-Calycanthine 7610755.971 10937070.107120 11514784.815344 12307862.996533 2540292.489 870142.864 9719100.511 9510916.658 9178762.79 8051990.364 25432863.700560 6225951.044 8486577.831 9167598.902 11817560.508727 14289084.761292 8862229.179 7766899.442 12231847.577858 8782345.578 5105330.376 Sorbitan laurate 85984994.172806 546294307.987554 341203825.014486 169202806.145097 31364860.804012 98566556.764409 215673499.737948 224370759.916577 215678502.705882 184005231.470914 70150345.115166 99205389.398934 299947692.243263 121916357.434544 171328229.247748 249646141.548753 370623975.594601 210814861.288577 348978271.805224 114580460.486681 142551208.356537 alpha-(1,2-Dihydroxyethyl)-1,2,3,4-tetrahydro-7-hydroxy-9-methoxy-3,4-dioxocyclopenta[c][1]benzopyran-6-acetaldehyde 101852981.020241 48698484.834950 41558983.210076 86076125.808282 7779243.357 5462084.829 83871001.733920 85646511.820080 85628977.205056 116686290.528077 271761658.097063 90200948.122875 107209002.459147 56116751.377706 109035518.488260 29368734.989764 40677959.953922 81872736.451704 109599212.659257 151159546.369007 73525191.348632 (Z)-7-[(1R,4S,5R,6R)-5-[(E,3S)-3-Hydroxyoct-1-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid 768012.464 8016661.371 3668261.753 2476926.354 701727.8698 2675616.304 2721281.929 2693015.139 3436352.068 8212807.117 8509544.575 4199503.197 3036331.542 1431032.17 6440613.091 9210700.287 5177383.932 2274994.378 3824699.154 6068773.269 1476935.821 Sativic acid 27829040.575973 60821170.033863 53112747.183025 38426123.102297 10622074.928150 11557383.490077 59371388.847619 60065403.007820 60071346.982979 43065097.084334 37283559.051447 44794559.856528 72283761.718255 74553645.063374 64248181.976248 66405796.598543 83927487.178200 56107305.689158 63274860.369800 32114623.126156 34383208.147952 (S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine 87873.00533 3966023.467 386439.8482 197866.8415 865925.4602 3120759.414 2586786.205 2774681.836 2771810.79 353982.6367 20637.89916 648876.1901 66608.34832 9005792.78 1075337.578 38019459.249805 7215182.598 1143485.511 451006.2347 11544.18868 8031.738691 Carthamoside A1 7536460.422 14800257.439619 34119027.432880 20904844.825933 14418277.982102 24526457.924923 23864003.006146 24348115.679008 23900156.159490 27023576.353643 14536489.886825 28837190.220205 37139291.530973 35434711.690855 59127804.880651 33401975.444648 19516311.980956 18180952.608848 38980193.543987 20586290.287621 10561907.172247 (ent-6alpha,7alpha,12alpha)-6,7,12-Trihydroxy-16-kauren-19-oic acid 5576099.918 9632889.305 11740635.820174 7837774.795 7187593.663 13601034.467195 9056750.75 9204432.218 9394220.917 11568205.282876 11304228.943491 8736481.83 12431212.830055 4272461.569 15605504.223265 8614050.613 9132927.587 7334426.582 11739508.882185 11099078.743738 6973150.672 Pregnanetriolone 2780312.206 16240856.419218 5024184.615 5379882.677 4446031.657 5572729.358 11935821.617297 12013104.211853 12012427.029022 4346885.77 2222361.361 4586723.814 4628420.723 34177059.084344 10479718.782947 64588175.428894 39225948.837133 12893573.119079 25148001.616113 3364561.505 3445234.058 N-acetyl-O-acetylneuraminate 30210343.228486 14641019.872951 14147140.074595 7360705.223 32204722.802962 20590146.268555 14307142.145242 14401068.431979 14401203.239318 9456101.212 13874647.911822 20512329.226293 15870787.275314 15693887.390044 15488356.959169 13123401.281190 20085584.878883 10723458.764889 7741702.648 12443466.242904 9628365.871 Pinastric acid 2786949.848 888122.3248 5852987.096 2656326.648 1702809.173 12908342.749908 2295074.349 2387190.225 2388027.193 2022415.725 1171316.312 1122927.718 1524522.485 9586593.454 1181575.268 3992933.058 7987801.674 7995785.121 4862015.996 10471988.579210 3434501.917 3-[(1E)-3,4-Dihydroxy-3,5-dimethyl-1-hepten-1-yl]-7,8-dihydroxy-7-methyl-1,7,8,8a-tetrahydro-6H-isochromen-6-one 8636456.02 10873401.437144 11626337.218022 8534015.579 2183536.414 10132871.289390 11175641.119779 11112330.963579 11175284.425374 11485624.705216 12954737.343764 10516530.743930 13113060.055858 10499234.452253 11732100.132471 7793367.155 10528331.633060 8588904.156 10480056.349952 12748295.271690 9290814.946 3-(4-Methoxy-2-methylphenyl)-2,5-dimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine 0 0 0 0 74545.28857 88682.50269 3882938.466 4450118.625 4444342.839 1504796.253 336075.404 3378661.948 909261.0826 14685400.123692 7339150.59 79243.90218 12610.16685 22440.43137 35891089.151646 9462178.927 10947207.435907 9,11-methane-epoxy PGF1alpha 1806255.786 57582412.044342 47216392.771229 14240389.265012 16726682.785285 10673868.676606 30506126.991270 27789302.662145 27749397.241879 28092773.125686 19274815.864367 5880741.82 31622961.480163 31158619.178229 36789192.256812 74059945.256679 37781858.574794 28063623.631714 17994044.047878 27938784.164698 14851439.850068 (13Z,16Z)-3-hydroxydocosa-13,16-dienoic acid 0 71766.54133 0 0 2495225.565 2581958.448 232105.2713 235911.4138 229544.3032 0 0 15053.93666 0 7042232.879 15622.4695 10000551.315858 2141511.191 281419.0782 0 0 0 Amopyroquine 400283.0616 414734.6526 653096.5744 6118898.029 221474.8689 1052832.878 616242.3525 614038.3948 614386.3844 597602.8749 144158.411 1920303.982 225477.831 782885.1667 1887282.615 1089921.562 1895677.733 1372026.929 610322.8428 3181714.56 306018.8593 Oleyl sarcosine 209830.5745 3187114.438 2187509.641 101060.3122 4672839.023 5938203.929 4000150.236 4000905.258 4044798.688 2114468.369 321832.376 2728697.777 1410287.17 16550314.328318 4561400.807 14760789.307802 15373852.697078 4106058.26 1079398.635 24646.35145 57743.40647 Dihydronaringenin-O-sulphate 542364.3198 298823.5972 678269.3221 23585717.241766 3145519.572 5213962.686 2449128.519 2432618.926 2448876.69 383143.5075 649530.4169 845243.6105 2112879.906 530744.0886 2806923.374 171124.7449 517354.4676 510779.6937 528634.3072 161322.6496 167982.6085 6-amino-4-(7-methoxy(2H-benzo[d]1,3-dioxolan-5-yl))-3-propyl-4H-pyrano[2,3-c]p yrazole-5-carbonitrile 6665143.135 8449990.83 16721178.156621 15786070.566210 5510262.608 15286834.376999 13757318.838726 13398779.389862 13753455.293942 13241907.097812 11245583.080700 8717471.717 12912207.143438 14602491.786227 24113525.951386 25811096.933189 11378200.460362 9275779.757 27163624.391544 16351493.093958 6457937.97 15-F2t-IsoP 2726453.585 4008176.282 3148332.133 4139244.153 1043427.364 2261427.086 3578382.21 3739702.752 3583288.293 4531786.891 3994020.116 4728445.998 5342146.459 3434793.344 4192955.234 2997398.086 2964600.456 2657703.605 4991475.361 2552323.535 2545407.795 11beta-Prostaglandin F2alpha 10741130.724094 18151363.862238 18997300.110129 10786623.268120 11696627.087357 11878010.935420 16522937.213186 16524433.419309 16836478.571091 19500148.611030 13020281.598782 14381818.638974 25131139.371213 424488.607 25873210.581802 9963433.218 8433547.563 14138722.397643 14517414.230150 26863074.359427 15934194.420720 Prostaglandin F2alpha 8890269.828 19839847.429623 18125645.864220 10548456.029763 10030978.833916 8546188.832 16255399.524566 16084634.302945 16255325.116473 17231476.404957 15776868.539010 11979863.933482 20404686.916068 19194758.188533 24580299.284741 15632304.724704 19229763.811139 12584642.617022 16786726.230906 25892704.334086 9497741.76 MG(18:2(9Z,12Z)/0:0/0:0)[rac] 183050.6688 14341032.913650 15316947.982713 800445.4078 3615626.163 1597864.186 10999168.595198 10556207.023684 11000756.814938 3291391.648 4359807.881 2991507.933 16024890.956017 24936507.136701 10683749.979267 32423943.647262 27384397.284804 7741046.686 5563865.183 5609938.802 2728948.814 (16Z)-14-hydroxydocos-16-enoic acid 0 438859.4982 13398.1692 0 6947413.054 8070137.332 1693264.016 1593696.3 1591013.469 20007.37535 0 70622.72338 0 6082330.609 100038.1599 8170119.097 2717129.992 1645883.152 105525.0454 0 245247.4918 N-Stearoyl Alanine 33822.1394 803625.2936 317279.3628 0 1499690.336 2195833.001 949979.9436 984844.8528 839417.866 422545.5678 0 684528.9217 92586.9898 10023155.745869 1036772.967 11444023.395380 5699310.468 1186459.967 515453.2066 27915.44314 55631.64758 N-Hexadecyl-L-hydroxyproline 129208.6623 2507046.401 1085797.305 50711.12987 3729007.163 3471969.508 2608083.435 2324178.561 2323345.941 1533558.954 141977.9878 2390525.396 878106.6976 31202990.770176 4578742.314 31753532.263304 14063147.699886 2217740.452 1872965.253 132023.8963 135494.9466 6-Amino-4-(4-phenoxyphenylethylamino)quinazoline 1057948.577 7593745.582 3159599.76 174426.191 16553038.114988 18761422.974563 15214386.125211 15484937.730673 15480989.613313 3232548.143 350156.0045 7452871.277 945209.3239 56911441.189164 10937519.551337 42860408.183377 37156544.938607 13500862.615025 7653997.813 878730.5696 2352658.293 FAHFA 21:0 0 2042021.937 0 0 3336645.315 7453212.408 1855823.208 1859308.565 1362859.221 860355.8945 16032.2232 994690.4396 185139.1807 10974755.450358 2358187.602 5156793.875 4439472.836 1368111.436 952830.0974 36192.80973 94963.91718 22-hydroxydocosanoic acid 0 580532.4866 97636.74976 11605.34213 848196.2133 672567.1275 444165.8379 427680.98 426084.2222 39878.81551 14501.20821 53021.56395 0 9210721.813 501739.0714 7745644.936 5551839.158 849937.2708 571991.8986 27730.36151 39117.92773 2(R)-hydroxydocosanoic acid 1099421.823 3241064.158 1135325.054 23324.42732 31855837.147962 39360844.400761 10137584.063332 9794281.55 10163417.282478 2118712.363 1193468.399 6898359.611 684823.8321 24996555.202461 2819421.976 27801417.048109 15076735.576825 15557831.607978 4396039.55 859200.6356 7260362.799 cyclo-dopa 5-O-glucoside 7163261.874 11548834.448345 12063966.199627 5598152.169 1477515.673 429599.5426 10495096.886605 10494215.299210 10752026.935928 10310191.359132 7141851.488 2228345.24 8004669.255 12223172.372394 9282386.591 39052976.877341 9720994.294 18263748.505364 7664420.069 6870784.285 5010269.188 4-(4,5-diphenyl-1H-imidazol-2-yl)benzoyl Chloride 6337268.86 16550495.891322 24899121.586659 7706134.152 15333740.996368 14365237.573511 18740958.083276 18953267.864734 18743042.522223 11531979.261790 10300384.520391 7104443.312 10236369.309692 22626866.091866 53754308.472141 42305626.982193 19951046.555141 24480385.890232 15735836.788987 7779431.787 12888577.126369 16(S)-Iloprost 15201045.755013 24295502.550847 23234466.745819 14631388.838764 90824669.353616 60687277.896840 35076576.225058 35081314.775709 35532868.275219 17871552.833547 4155725.183 13843220.273220 23211188.260836 39176102.260442 17950184.600318 59598727.179995 57878594.940929 37887559.492910 49616528.705157 60583008.842566 31730410.667208 Macrophorin A 3544397.218 5915144.761 8448045.694 2070034.795 11322842.541851 9697355.575 8043492.047 8043362.687 7984261.563 6487663.056 4742194.08 6010553.529 8902252.433 9122682.196 11008054.653767 1273499.332 14757948.860254 5764263.574 9417425.515 15744415.853989 6629089.382 Diheptyl phthalate 1918364.524 25946767.557964 3165000.365 3401271.576 1651619.985 640073.9078 3305131.311 3299015.081 3311177.925 2956330.252 1872089.664 2018582.948 2429877.494 2583167.53 3769363.819 561797.5226 2053221.617 1519474.957 3619745.689 6503715.181 3077415.918 2-methoxy-6-pentadecylbenzoic acid 3134206.466 4541192.163 1801059.486 2449555.998 149795.1349 1343211.871 1579012.616 1571984.091 499869.7611 20449.76052 0 522336.7205 65513.84464 5694905.366 1700743.405 15038357.740606 6395982.993 2118139.795 2630026.655 0 848998.1153 N-palmitoyl taurine 769042.5967 23109668.109631 3745526.035 1161376.826 9481235.147 21961883.715923 9744281.073 9806458.355 10481958.953639 4809392.931 1327737.266 9458398.249 1642662.482 45193986.590575 14731711.376186 64785755.863370 36193658.862188 7083387.151 5904042.359 619132.7745 578362.7032 Isoevernic acid 1038910.523 500955.9001 3933637.411 3375920.623 3362479.886 6197433.714 2150974.545 2074562.144 2075425.879 1620615.002 1072734.227 1407352.379 2589387.787 2381717.344 3176008.213 4054477.348 464372.8762 792248.7021 4067971.906 1084306.89 893648.8816 Gibberellin A91 23865097.561813 44650696.330820 72128545.096383 28839410.316172 15529838.637835 60448099.425444 45569072.995141 47403848.817221 47399124.269224 55864964.072757 41707212.786349 38623180.694015 57053524.761182 58660127.744148 63450493.481457 90943342.782506 51150286.114693 36037325.439185 56065306.221892 53973672.325804 24923436.299190 Cinncassiol C2 6784857.092 22263197.079416 11426316.675875 10000059.802015 3506426.377 4918619.18 9607604.65 9607479.729 9664533.105 10948553.339231 11409923.274047 10013761.329346 11225217.343851 10513884.253345 11431543.323130 8942390.393 9013119.821 8157102.013 11629055.898745 12221779.713878 8086775.247 11-deoxy-16,16-dimethyl-PGE2 2296303.416 2486623.632 9453228.895 3345036.53 7087563.996 9372506.571 4589919.916 4531911.3 4591033.047 2963953.849 3042716.005 4910193.679 4736515.268 5289561.848 4318796.922 5160609.304 1806616.871 948719.9925 2999031.677 3084207.303 1153889.953 4-Hydroxy-3-(16-methylheptadecyl)-2H-pyran-2-one 0 4877068.846 1159522.993 0 388913.6745 1074105.414 3400414.019 3481229.815 3481559.608 313144.3897 105696.6419 1350156.724 766303.8304 11659447.382908 2925992.243 22689023.325137 14476595.350525 4643557.478 5359720.816 0 240854.6803 2-(acetylamino)-1,5-anhydro-2-deoxy-3-O-b-D-galactopyranosyl-D-arabino-Hex-1-enitol 22736393.989558 17446739.913587 32915503.796707 2113713.183 13501734.036127 12684319.669872 19992974.530350 19996935.517821 20464352.643997 17742352.357567 19695609.727791 18061604.767148 36881423.138327 33136734.133960 36033403.615704 12582875.468612 13301614.800206 20131056.581765 19188069.231707 28344401.750501 10028690.460204 Semilepidinoside B 4675102.497 6075805.094 8310556.999 7100559 3833650 7789028.255 7545428.337 7546048.811 7696664.867 7508557.704 7997674.221 6517379.265 7718721.305 7840400.727 9255557.605 9072335.411 6174529.129 5670789.215 9412173.943 9651541.478 5820300.095 Anhydrocinnzeylanol 7545481.842 16565002.381604 902966.9917 4670658.208 21119104.451645 1935362.924 468129.2329 507882.5461 467704.127 12714889.323675 7793077.152 11907031.847791 6470873.134 6969355.997 1200144.641 1943524.409 19660350.866301 14204763.733535 399083.8926 493508.4064 6522165.563 Prostaglandin D2 methyl ester 5538426.713 7746580.954 10819249.098459 8651253.026 18634507.180721 153747180.656468 22919819.947433 23031809.809593 27188857.803058 17704654.928965 5372210.986 41082750.690274 7304557.813 27016571.327377 16126055.169508 9848484.425 4163300.443 3138470.91 12005947.744658 19285642.260124 14456982.558524 Cinncassiol D2 11112012.101401 8653277.07 19730083.597108 23579688.109616 5867208.583 8527643.892 12971188.526400 13108734.719864 12972330.922932 16268002.725977 15965633.631244 11206318.714177 14010164.000504 9383420.137 15929065.096835 9635104.274 10374669.820495 8118377.001 15173973.682935 17581665.757115 11030340.487123 N-Palmitoyl Isoleucine 177414.6015 2620700.456 1852548.218 36766.84526 5492731.925 6344467.943 3324348.547 3438239.235 3354777.039 2296525.01 197228.5967 2603283.367 1003025.97 24176804.587921 4351014.797 28175467.134972 13395715.226565 3676384.817 2563521.624 126182.0765 252423.127 TXB2 11154386.609277 7873669.854 9032264.059 6578871.844 8192852.562 7094246.343 7232142.295 7305277.718 7278836.051 157967.0752 6319544.743 6457727.913 7230795.391 6774067.248 9459519.971 8084615.383 6415539.006 120446.8196 8741541.988 9359053.803 5550464.451 N-Palmitoyl Asparagine 640439.5816 7090672.759 209426.5609 40801.31287 234290.9995 229932.7422 632242.1555 633420.1695 649882.8498 174034.9111 103485.4984 340762.7488 207062.0348 508978.4324 426694.4705 311832.0097 260557.7722 729989.3028 204244.426 51022.08905 47296.93189 FAHFA 22:0 342869.5516 15786260.017253 430662.9413 0 24870656.522524 50313811.051137 11870298.435153 11698934.732158 11700718.918931 1222686.631 0 827127.1245 696485.6659 34776670.744716 4022183.573 34096718.514135 23970028.047198 14254729.889362 7785964.488 644585.6034 2222317.671 19(R)-hydroxy-PGF1alpha 10436157.702820 14269107.984709 17065636.202370 13550731.768307 4901216.171 6248850.413 17197627.217361 17778166.797430 17182597.678656 19712236.406829 19972470.306031 15534549.548789 21759193.050404 8497676.367 26191377.242166 10684372.787857 15494036.332101 12563293.238536 19968065.532435 14945544.076523 9895920.021 Motesanib 2925086.635 3991657.189 11293396.124308 24107889.196754 8559533.553 51461265.519805 12777375.993330 12994402.960922 12993692.350819 12830433.809527 7913434.448 24845661.763845 7607482.671 4699924.486 29123612.687442 16200990.937314 4747201.533 3198858.759 12864298.054148 17357586.387630 4244933.96 1-Dehydro-12-gingerdione 12740353.838142 4679264.48 16351279.454468 44264999.865725 18584672.937382 14227913.182885 20683119.117900 20502184.805576 20681329.499752 27523155.863302 2005387.11 20577989.794811 31946283.388860 31926259.033103 24346927.215564 38242489.185707 33348093.982454 19904369.803140 38800552.092973 25660823.783354 4902342.072 Imigliptin 3393516.918 7690226.445 12680956.938182 12854410.427215 3805462.082 17553457.545252 13606577.254142 13836858.529567 13834461.134733 21937141.176476 11116757.295614 2298955.877 8329503.96 18882091.178723 29626807.093825 19251640.268080 6848808.804 5199444.218 15074804.253056 14308336.481819 4929755.149 MG(20:5(5Z,8Z,11Z,14Z,17Z)/0:0/0:0) 2422797.407 2533424.528 4150745.262 7508748.305 6936225.849 4905686.021 6664234.618 6968280.313 6964022.265 8824778.293 198569.3379 5678128.419 10311373.531591 19503919.492254 8124416.368 20652124.825309 16933304.958634 9157366.04 14301874.690727 2209032.699 1152583.108 MG(0:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0) 0 3879220.268 4371503.807 0 908937.1829 254415.6189 4515738.897 4505934.754 4455262.773 2834782.189 2651320.326 958572.4391 4115538.196 6454385.023 6681890.978 12485794.075741 6328007.557 2059589.604 2147203.416 4616433.797 1736741.637 Lithocholic acid 19577.09882 1617354.605 33712.33372 0 300456.8523 674972.8653 1878998.846 1312979.268 1870350.129 58465.42348 47364.23025 343915.6188 179912.5327 3360479.152 806376.9055 5758416.245 5803167.057 1445137.584 2076052.34 0 0 Enterolactone 3'-sulfate 1610735.467 1713857.362 1849149.817 8482929.765 1790179.225 6413580.298 3372258.001 3334354.645 3334434.416 4403108.423 6551911.635 8423403.836 4606127.275 3045042.639 9428776.586 1223540.331 896740.2768 1172528.503 2026772.007 1251111.948 1339445.835 cellobiose 123595630.683149 86038921.567172 48293995.650568 44509852.222809 15255519.582538 9846507.784 99817176.013900 99483131.387772 83588743.589193 72348126.874653 254952950.008997 120551289.916273 138043491.491403 78930780.747490 85108374.662345 25937265.771739 28223423.845268 61354999.585001 58083849.734095 51547366.888304 54267998.826240 5-[5-(acetyloxymethyl)-1,2,4a-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid 2308126.245 4032222.442 16048805.689058 2714721.812 4569709.953 14498447.448260 11421463.474752 11578908.130591 11422146.192179 6717809.014 13432716.216352 12708068.277634 22431733.389904 25119235.140178 11003371.952076 1417639.304 9349039.349 4099913.379 6902233.75 792208.7121 5792408.693 Nordeoxycholic acid 2429394.349 28186814.627268 7446703.705 2180059.762 2937628.204 5386491.729 15285749.777189 15889149.429759 15884445.824822 5001284.209 2748899.831 5077397.33 6003818.994 50244656.135652 13842593.127865 99061856.831953 51545796.307952 20130848.140405 25821249.923736 2601966.735 3072293.587 N-Linoleoyl Valine 862090.4376 1843820.308 1503611.796 968202.9539 3620315.836 2697936.869 2062920.219 2137137.004 2062938.236 1187144.211 582397.1319 1894551.756 669698.5058 10282072.980656 3152701.665 9745613.925 6905011.644 2483000.819 2554474.803 169106.4913 1048355.287 3-(4-Chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide 1064034.66 26761156.148893 3595037.825 99770.68928 10643490.083021 5106923.563 16305983.809360 16336027.884754 15030651.392244 4960398.412 579184.1348 19228945.881801 2713345.145 252875847.280954 49206886.196822 149889403.307202 117142139.251859 16034054.500986 34654239.597519 1176527.583 1367615.069 Pteroside B 19925753.102807 25311702.470097 33994664.642393 29856606.043123 13550443.805718 19699273.584411 31451979.697741 31453939.074067 32239599.612629 35602120.461662 34971359.800014 31463309.717150 36480651.226394 32753902.371590 38987548.450127 31279027.953698 30669869.268591 26668810.892959 39448512.287186 30914568.848815 22990713.773869 Cinncassiol C 2298295.368 3804948.739 5186422.115 3427457.423 381683.6106 1503262.387 3784149.949 3784191.11 3795599.077 4619440.15 3779916.195 3440785.655 5257764.145 4370602.961 3644243.933 5218242.699 3976492.126 3467258.259 4447641.599 4796286.723 2611282.495 20-Cooh ltb4 3177413.106 4636815.28 4781179.294 3925042.279 9323702.575 31293195.313990 6330894.001 6648431.167 6328794.338 2418393.68 4973685.654 6747583.729 3280633.115 7259920.245 6894449.446 5340551.85 3451589.2 3402077.38 5453953.708 6329535.879 3529511.835 [6]-Gingerdiol 3,5-diacetate 4046014.277 12391775.703038 12975999.683205 16738266.043827 46662412.464223 100386399.422037 22825783.680515 22994940.612890 22995747.127973 25357441.669115 10059244.715363 23595461.649761 16168938.027669 28465631.364349 27317740.926639 19114896.502817 12264567.408369 11113263.207880 16269579.421598 25416309.322804 13672615.318689 16,16-dimethyl-PGE2 12170341.962780 6806270.329 49779593.215617 12679208.947486 15480464.042516 31357114.743646 23757154.253844 24297518.096868 24301007.622764 22228601.751825 46456128.907828 31851519.726816 57563812.710543 36408845.214865 28584588.197947 19578542.116467 15196342.676652 7436109.932 23089898.261262 9075107.889 12265177.986877 20-ethyl-PGE2 4617448.597 7732428.851 28431427.395923 5227412.2 10132471.668393 15668403.454471 16136843.444054 16501557.576059 16628588.080087 12657591.543327 16014117.833051 15812868.965974 22600531.955087 23446977.344318 15684978.207757 24574693.292130 21034820.729127 10625248.221864 13863146.136807 6497379.943 7788625.041 N-Stearoyl Proline 345442.4105 2518703.081 1527104.813 398789.867 6519494.951 4960381.799 3260544.346 3232058.271 3232236.89 1196614.063 245670.073 2115423.408 919110.414 17114621.947103 4014832.986 16012075.061532 12793557.676717 3634921.267 2920251.364 283510.976 385982.9981 Ochrephilone 229873.0793 36420652.096194 5847620.659 0 30112048.843963 21378359.730746 25995951.506569 28106611.857212 28117953.568243 2885468.68 121333.8453 14890383.593795 2129091.832 298713784.616452 43564763.938930 205498056.677840 197321388.060259 23506117.612817 23663082.412100 470623.7358 735816.556 12-Oxo-20-trihydroxy-leukotriene B4 12950560.488599 13730068.317413 17180472.207904 17980459.262279 23480115.651085 111083658.334250 17443883.330875 17605086.436420 17447274.683892 22063620.964153 24370206.325053 16973657.347377 24981911.231561 18571092.334261 24485542.959463 20733135.777769 17728703.260856 13667142.869649 23203689.205395 17620917.158810 12773362.516260 1-tetradecanoyl-sn-glycero-3-phosphate 210518.3999 333435.0623 4102572.249 88480.94873 4570588.849 2170623.476 5524154.669 5746616.665 5746616.042 3609946.174 2046799.67 1460914.331 1870876.887 40290180.197247 4637290.294 34531811.150319 19750479.965560 4133031.043 3437567.852 805165.5036 406252.3994 (3S)-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid 7415757.774 15633191.245599 18372561.859424 44454657.939702 76231145.116272 441291999.511601 57670384.660912 58188228.901524 58195629.835489 51721452.508685 14438283.169250 66386583.739909 20235861.064141 33355622.807152 36468321.999118 41560744.590335 19607820.884521 18721767.444307 47268828.884800 53542671.526338 26855182.196576 TG(a-25:0/i-12:0/8:0)[rac] 986738.1628 6005631.342 1970465.679 79916.49007 68994428.082465 81376326.264066 19937407.878271 18982223.745661 18999429.928789 4179721.393 353344.6912 5786382.613 1453175.714 56573699.336543 4483944.068 70489296.771945 27644197.959919 27777345.505094 5638473.91 1332187.211 7513676.627 N6-Succinyl adenosine 7072301.523 3104055.44 8997351.73 1660662.397 592240.969 615656.2652 7976281.252 8073074.813 8074645.535 21258452.767217 9844072.751 8139554.463 24757990.610591 5160180.098 24933000.357488 1483676.202 1842225.608 3175317.334 4584982.174 13374793.046872 3697899.459 N-(1-Adamantyl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide 1191277.219 2451131.888 2723187.043 8570611.65 17205523.030071 98736018.986509 11679059.403588 11934565.802955 11934234.936806 9422906.298 2346605.478 14086648.590067 3332122.853 6380895.51 7008452.24 7228782.136 3310333.597 3162181.359 8799406.851 12378948.335541 5366237.593 MG(20:1(11Z)/0:0/0:0) 52898.25175 6137256.289 50147.44895 0 11491490.808432 24999374.439826 5759179.347 5510862.677 5761129.514 582078.6423 549625.3326 195062.9564 202646.8384 17521869.347761 2105587.341 18444151.260081 11907680.920547 6494690.621 3506521.457 5691165.567 634538.2526 Cerebronic acid 1369.909307 0 82732.34029 2124.293058 91172.12074 19756.6418 1656.306175 0 12385.56926 34742.70863 68897.39176 63502.10662 42157.10414 65805.76982 10780.07203 5019.060452 25918.94231 544.400999 0 159254.3357 141128.0491 8-5'-Benzofuran-diferulic acid 34202445.278574 6718584.867 7840466.029 26979373.831082 6272647.875 2637997.133 14247088.280042 14570844.054344 14524864.195828 24675177.230582 24043614.464007 18970948.430264 30842786.661353 6662935.716 35969840.467004 3581234.83 3884369.85 10522111.656878 12175313.096623 7954301.103 23513321.330859 5-5'-Dehydrodiferulic acid 7114137.746 3862301.363 3603190.751 12401445.544533 2567774.822 1161839.708 6313598.117 6571737.602 6573128.994 9003434.544 11502578.770966 10433558.819908 8894067.979 2486352.751 6839379.69 2331989.437 2999183.193 8106917.786 5002158.088 5035114.312 21215056.612983 Bufalin 3439920.904 33849329.927040 6236443.302 13056135.249533 5061375.864 8695405.047 13017872.307459 12747947.160560 13017646.012017 2707747.501 5259874.037 3873992.135 7112382.911 6528136.837 6477898.011 41207791.661668 27472269.682699 9583607.848 3739902.055 4753605.791 2713284.692 Cavipetin C 1700393.096 4253454.492 18705150.246325 5545253.973 5293691.463 6316569.489 8995241.202 9452407.127 8994774.981 4287403.391 309152.9333 3965866.664 6097134.405 24528681.957302 22110702.903682 7789502.304 3255252.239 3275463.545 2121701.101 5509620.534 11761594.006070 7alpha-hydroxy-3-oxochol-4-en-24-oic Acid 4381211.27 9656434.002 11505254.339022 5157758.555 11780029.972686 13054153.867625 12059339.640727 12011866.848563 12011860.808963 6149367.896 5672019.417 7419875 13470496.171614 10346197.135316 18844840.686757 43084953.874522 13634800.481111 18089548.475157 6183792.656 5078337.635 52089386.311503 Tryptophyl-Tryptophan 8292467.263 17880496.551733 25242127.287473 25518913.907492 7426286.116 18062476.980007 17997721.719423 17994832.232106 18352526.226072 13733662.671301 26684138.126907 11615635.728580 14192832.580516 17132925.745908 32844635.201080 20912446.590898 16823850.794036 11750600.914564 25165390.587747 20030373.877736 14933337.608584 Bis(2-ethylhexyl) terephthalate 226457228.210293 397440908.721368 443292772.617464 263829313.014847 464213966.868279 444840027.707557 497213354.679424 481285819.953370 481414473.347506 307761402.487306 295086933.001062 320216426.422918 521241156.113640 435011966.103618 1057979144.256110 702103191.831375 342975748.336758 395626591.272390 257424806.547631 246742891.088505 625081942.175720 7alpha-Hydroxy-3-oxo-5beta-cholan-24-oic acid 1902234.274 19751411.909352 4917988.831 3316615.776 4338744.227 5769647.845 3808202.137 4984756.301 4983952.525 3861891.212 3277562.183 4359612.554 5133220.557 3075399.95 9557681.954 55217295.221416 5707255.048 3853454.296 5634244.486 3572869.116 3869446.732 9'-Carboxy-alpha-chromanol 1975906.218 2084120.257 2586167.386 2595899.626 7377429.676 8928408.752 2813649.405 3106843.386 2815529.66 3004008.731 1272188.246 2132409.065 2359398.044 12229490.549990 4063349.982 20542200.300077 6396923.639 5629842.719 6390104.509 1662206.787 1624356.142 Nutriacholic acid 39520601.090071 151905745.026455 172267539.266637 64054003.293441 94740896.372640 114737945.982023 95633268.780720 97010349.467697 97000379.916885 71950330.753857 54928939.321126 79639822.535643 110107227.361828 161041837.371557 187913961.328590 134880368.577430 70451041.668962 71436729.545710 61514530.715348 53386101.080407 87377127.608922 12-Ketodeoxycholic acid 68066366.138171 129189629.554618 202963797.547374 132636291.593473 133779106.135795 137785438.265357 194749283.717288 200863670.380409 194744602.302144 187283828.823151 151250568.711104 192789571.200314 234647084.926455 370951647.815903 398641940.263625 189227234.608947 115370531.436353 129539517.032479 172426814.093121 167166605.448401 105303373.733250 Mulberrofuran A 30889362.348154 71221847.512508 127501187.163206 136978840.850289 227735.6532 91924276.737065 118137029.991477 120369134.178090 120355144.453398 105642758.709485 119978484.396997 87554873.699206 110318863.598757 121551982.125328 236031367.303314 212915352.716629 86967488.055090 65022057.222629 212379209.285045 124920072.824760 59550167.713313 Chenodiol 5826310.865 17324891.246277 12144335.188660 15445771.869572 11226850.041228 23332266.668780 17863671.038373 18055405.487696 18053389.081812 783642772.846492 17205799.656236 15101887.928701 10126721.659013 36967076.153160 19987110.102941 57857740.088751 28669036.620062 16077926.202951 25235288.640443 14283186.067453 4975533.865 3a,12b-Dihydroxy-5b-cholanoic acid 42243467.360198 160593483.718945 113971374.368488 141014635.359420 331479376.329909 178912772.176443 228127031.416712 228148710.195172 227577800.321157 47878497.591421 64195806.093650 159367376.827362 31263138.107781 416088233.405119 227789806.013107 202584762.545318 141588035.981692 182664723.550125 385861059.304688 293548425.331039 89425437.487764 Deoxycholic acid 2664501.085 12456035.386890 5121808.75 7084420.768 17369645.367039 9993571.58 5211343.124 4959753.631 4965772.108 6634116.897 15615137.758248 3936611.891 4478073.182 27699588.113151 8017732.071 45122540.148136 33237099.813728 6811424.899 3778866.836 6533293.477 1733205.252 Murocholic acid 325806558.697770 553639033.475923 597410258.022247 658210791.479747 866682133.019624 942620922.799113 769344236.557566 791760644.119671 791632476.703230 1025940698.918300 599010452.629092 898062307.954450 667851969.206997 1229291636.107430 1226014995.592990 1074555883.573380 558529790.013847 593952479.500926 945176193.865148 1004765299.241560 258722289.832498 Isoursodeoxycholic acid 2430463821.651300 3381557829.444900 3280861522.475770 3420594700.755530 3754488155.117530 5310728812.605780 3474161611.215310 3474163341.655720 3668879703.583620 3222670837.393350 2717337233.895500 3150719661.266080 3066172384.535040 4097795608.742440 2933154769.616910 4610617319.372050 3071061356.795120 3813090264.305030 4656495072.695910 3953612148.583980 1297189670.490570 N-Linoleoyl Isoleucine 562264.4874 4592072.386 2138256.492 1787873.145 8365709.41 5072393.031 4076420.248 4076824.363 4018186.915 1370794.994 86456.38966 2590246.716 905770.7398 58504705.601478 6772053.393 60297252.342396 33487077.121639 4893374.372 4874073.092 1655883.422 470200.8038 trans-4-[4-(4-Amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexaneacetic acid 135928461.850236 419056956.898827 514468336.000178 666464435.355328 135215325.764277 311078003.384432 554375548.012407 581444965.114602 581687719.732300 507333726.554291 497631292.163790 357037328.925973 520356619.831945 717564675.359417 1086569695.250020 874598353.914053 416033016.301879 337339288.432636 1035408966.933380 658938245.660673 310602950.452885 N-Oleyl-Isoleucine 121629.2662 5293909.541 2076817.851 0 16199812.844831 12359900.225505 5905068.201 5769642.979 5769616.214 1721421.415 121909.8478 2626609.609 1284641.844 49906436.937052 5925986.161 108686751.330856 25372831.066064 5908844.354 3737411.588 129118.9662 299044.3124 (10S,11R)-Pterosin C 4-glucoside 2741414.069 3952465.918 4923966.445 4221754.163 1888450.824 2884713.635 4571101.203 4583101.978 4620598.048 5515926.737 5056963.304 4633513.488 5386832.303 5292482.639 6029400.914 4930699.432 4702880.137 3848554.956 6451892.475 5058641.556 3315253.754 FA 18:0+2O+SO4 1207780.417 2452662.767 6064677.731 6049412.073 1249836.601 3039172.224 4059299.715 4233722.268 4064320.852 5915681.857 6411890.55 5415470.732 5910937.724 6169563.058 15531765.244969 10006792.033031 3208168.09 1654218.65 7753224.513 5617404.818 1917606.384 1-pentadecanoyl-glycero-3-phosphate 150106.8362 4535767.025 1878063.523 133505.1119 3740226.311 3360248.762 5529098.447 5552731.484 6492561.826 2554264.581 1118981.817 1175789.644 1074924.219 29599867.425604 4287551.412 22838375.882129 203885.2092 5516342.004 3250594.586 781473.0753 461073.1495 LPA 15:0 714762.8646 11014946.593170 9749161.903 539013.0834 13616621.128804 8430138.401 14536648.074341 14955254.206692 15091339.400919 8728962.781 4930881.073 4462221.889 2694666.472 126998075.104827 19060736.714662 144984885.780888 71608404.285233 17174306.433822 13284448.883325 2628793.661 1506643.543 FAHFA 24:1 0 699360.7335 0 0 1684589.679 2618782.176 713223.4593 706693.0993 688628.5405 35094.85327 0 0 0 3063160.68 207819.2416 3365617.508 1924713.31 561415.9566 256600.01 0 45150.54737 N-Stearoyl Leucine 13113.74017 551296.0581 141053.08 0 2035568.743 2308716.197 780520.6041 811442.9973 795717.8588 282273.2165 0 318779.8036 42078.32634 4041700.489 680507.9989 4656812.05 2534175.176 940105.1423 308932.8059 0 31442.59317 Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer 3586939.261 11072774.652988 3357364.533 7907983.33 453734.22 2057323.82 2797880.682 3816374.89 3819431.933 2918684.856 3810617.537 2275307.315 4028727.464 5294871.261 2744799.734 9361179.263 519802.6149 6908057.404 4483448.529 3134385.92 692399.2112 3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione 4158984.424 7254092.618 3014701.79 14543449.039737 8080310.77 19604103.002101 8501337.916 3501935.838 8497700.862 7701445.973 969096.9303 7077707.977 7003567.927 7010872.19 12389029.823610 15131976.097376 7617979.362 5755070.966 14811438.718387 59295580.499982 16456935.756837 Cinncassiol E 19569062.996351 31854262.548189 47498882.899353 32848127.690552 10190069.614722 19590192.100025 38862150.270792 38921379.407389 39036164.807259 46455553.130873 43392241.209024 33932494.841382 49569527.988359 49822605.069695 66357605.153546 66875017.884422 35000966.492099 28940550.841504 54157839.842335 38713058.256018 20999510.013887 Pregnanolone sulfate 2354954.03 678340.8938 1026044.253 4525060.385 1138631.826 4461151.76 4859888.722 4721888.814 4862267.057 1046317.153 61717.1461 2952013.408 229965.2654 432269.11 8722871.305 21902679.977435 11389414.385690 2109720.85 7401721.758 176015.0624 1545857.902 FAHFA 2:0/22:0 1498681.271 23954059.603290 1001639.728 0 61116414.001966 103279074.054868 30044942.227773 31835566.418215 30041611.915362 4362432.513 16261.65284 2230207.558 1763681.87 86643844.099131 8092168.761 70365835.257272 46167680.099749 28974830.321750 12737911.320948 1904901.316 6482130.652 Colupulone 7877948.489 8683716.227 9406988.883 13920356.677976 10175041.646248 13250183.808425 14006887.836595 14499743.704769 14507413.054582 13406575.550527 181981.9675 10586682.882802 14243796.465546 37391591.891195 17232584.002448 50030358.009235 40957991.715632 14993970.978965 32394184.434573 10247564.551386 3919804.279 CB-25 60591.21963 918634.3635 209658.3449 0 1682280.248 1926629.408 983882.4413 984117.4467 963177.3546 314252.954 0 442234.8276 86564.40084 6842185.13 1075879.405 8250454.835 4308861.671 1229570.794 606777.6477 0 28241.39521 Lucidone C 3298024.969 5741139.083 5798411.077 12918920.013756 8843787.837 12415873.990757 9785356.523 9892495.858 9892934.882 4511027.175 4926297.353 8339938.551 7667054.049 6620463.509 11069364.169892 11785325.403352 5669514.589 5993708.569 5440347.611 6031035.995 35590589.191792 Mepitiostane 16077800.133524 29403196.467961 32340881.741540 11355757.654959 1845527.628 3918689.036 12588300.640593 12616265.019435 12616292.254375 17792152.941636 17551596.170344 11213790.779949 20448232.764812 15892959.236982 18830464.692602 6097768.51 14594172.470875 4504164.392 14509619.999361 15643394.587379 3764514.173 MG(22:5(4Z,7Z,10Z,13Z,16Z)/0:0/0:0) 230353.7993 1981620.697 1165302.676 109799.9217 2580131.863 2289099.686 2530459.014 2596475.418 2596293.887 759603.6815 132804.0384 1097383.732 2323476.398 9578590.291 2665528.489 12366916.428878 13956233.264130 3590331.608 4659416.551 440507.8295 688882.2757 MG(0:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0) 1833418.027 11280890.419698 4102442.826 1717525.655 8646605.564 6141262.007 8035407.208 8054128.799 8396701.431 3137672.08 3011379.303 7226929.257 5177235.126 22347024.699085 6878156.427 39550171.609624 22547555.856430 8958591.7 12459483.370517 6859343.916 4340349.712 SL 10:1;O/10:0 1205884.465 1072933.135 6346651.077 18508480.742150 1229184.319 4153701.11 2398155.716 2088885.021 2692668.393 825974.1941 944377.175 4863393.055 2330541.861 3790769.65 7609498.094 6234290.734 1367615.265 3008488.228 2611582.354 2783041.986 300655.3476 Alfaprostolum 71786954.460094 147215421.292523 114057746.272048 412632400.291097 144982091.736286 536591323.463578 195773964.798758 195395551.174813 196366647.035684 76435338.544500 87238522.069669 179764962.510433 121024351.315297 125419091.651349 167687093.512512 213183686.182829 119184820.970098 111910178.947965 64541198.326714 81495837.543704 637815533.533811 3,7-Dihydroxy-12-oxocholanoic acid 57728975.353308 95672804.734523 104025833.066619 268302679.652997 28531629.502091 271978783.285498 136900513.062062 138311639.593370 136919394.198089 92710420.380640 72862711.929416 129883391.746582 103243671.471426 117195887.037745 145791768.852015 212266406.798035 126323546.756051 137516910.951249 68763570.336814 167597333.278944 268615119.752126 3-Oxocholic acid 22755511.647571 21436566.841705 21667507.732675 110919871.500091 23212068.735578 141347962.566476 45694796.065231 45826028.508150 45957336.712613 20651812.968971 26575678.809730 67223951.307412 23007265.660587 32221092.508429 50944589.337280 40131578.376450 62722642.251355 37675192.307126 15459875.069927 20480802.703773 40488336.930233 [14]-Gingerol 187924.5501 26111722.252639 6230646.66 1027722.127 3009898.994 8041434.836 12990155.518671 13859373.508643 13813129.129476 1652111.996 858159.7017 4434937.027 3277315.59 58839233.030436 12520028.277142 118344072.247229 59778170.782620 15904986.942203 19117021.289984 829873.3089 988178.9993 SL 10:0;O/10:0 49962.78466 109245.8516 296319.9757 426672.1056 0 1285519.885 174503.8527 199901.3446 202097.6322 569026.1239 422238.3982 75797.40294 466342.6679 248087.3179 389061.798 1190146.919 82062.2391 50808.96375 626676.8831 364792.2107 140929.7625 Disobutamide 2987571.636 11716640.941858 8044795.723 2633024.35 6405384.084 7927067.475 5309878.915 1037327.35 5374098.718 4747972.994 844079.8955 738285.9817 2114459.9 16653389.808534 2001747.647 49230219.206152 15122450.104611 4550085.873 2129607.495 1912054.512 289247.9944 6-Geranylnaringenin 50720.11671 1094842.395 36909.43026 0 3142498.658 2596296.013 1082115.41 1132517.359 1083856.34 59209.72266 0 213527.4989 68495.7565 6236585.029 294222.3707 13460954.341053 8709935.788 1545411.103 683696.0551 11834.05617 139932.6249 Isoxanthohumol 12584.24687 697747.5836 0 0 1967943.661 762854.6791 852897.9989 1082960.186 850346.2082 27327.33055 0 231706.9545 34023.4716 11464840.069992 997246.3977 19183955.741005 23086195.118894 654602.1153 255249.0757 0 42116.35242 Cholate 328215859.626602 766762826.906210 678218145.116648 546024750.684694 610871071.750470 1396626282.221870 665993758.453168 679314124.733708 666088478.098257 566929755.869332 329120841.061487 642074105.371583 423227481.892702 941919831.277267 698867076.791314 929459026.904782 684048853.266522 583109666.650326 564913631.043643 559082061.804178 558639512.977739 alpha-Muricholic acid 347407603.699023 421217424.849456 434104274.748932 671094283.619535 470783602.155066 925077985.139157 586890378.340663 586992734.885752 592878714.205262 562108550.030638 303629129.722856 646773333.626818 356556111.114317 512670299.106854 529038642.625236 574205938.022118 629403663.718609 571616207.999329 562927200.558835 775063635.602252 332376448.341711 3b,7b,12a-Trihydroxy-5b-cholanoic acid 290178937.697069 263671025.443253 177711195.138109 1587470311.778550 454853864.347502 2398192513.687780 564023682.393248 564396385.091525 573779266.064593 221478409.903876 276304819.904036 564060731.115819 254281906.278469 158083107.204684 308472464.293292 450044564.555522 313496046.240348 244049668.515700 209020959.570440 353507096.441801 118466755.186469 3a,7b,12a-Trihydroxy-5a-Cholanoic acid 5663356.4 22699670.303331 10142505.871219 8004777.251 16014538.464818 38468491.753185 17702446.250444 17700917.123424 18163962.708396 14617200.573973 8250691.183 26696576.082947 9731511.709 36279142.639067 17055033.423290 72703992.247820 79428927.248733 60986792.072441 21691553.874830 46671088.213569 9258287.308 3a,6a,7b-Trihydroxy-5b-cholanoic acid 72804607.159494 48336920.569962 46958623.346343 227312721.033963 64233846.641464 450071924.123122 92785010.370918 92781934.407657 96269952.925025 40507379.172467 54543045.790982 92747627.735800 44150470.373108 93241975.820148 64445173.169851 91938988.083363 63759701.701550 50395655.819431 59561357.803449 47407304.333669 21579056.516272 Famitinib 11486.17491 1450637.427 63937.19541 0 1390223.245 1721764.316 1017003.973 1016988.066 1010085.373 0 0 362765.5468 19678.21551 10132790.198307 1787631.432 20073650.467616 6635359.436 1105516.653 407552.8857 0 0 LPA 16:0 68036.69148 1515821.697 699514.3434 104666.5859 4359071.332 1354676.638 1634634.022 1558282.984 1561632.043 651035.5465 1213869.588 1178271.472 330290.3843 14374439.618113 1736675.382 17389941.683338 9347465.25 2271382.972 616039.9874 356107.2796 210046.879 gamma-Tocotrienol 4157483.041 2547820.153 3051472.344 3695085.646 1598827.813 2163531.45 2917636.766 2633075.236 2630213.762 3254603.774 2284110.624 2502052.975 2800104.63 2213422.839 2616677.173 1976986.503 1655981.529 2710539.224 3581160.731 2413967.608 2406520.751 MG(22:2(13Z,16Z)/0:0/0:0) 868534.3808 805221.9861 424946.4159 826861.3043 2389384.335 4290735.854 1047066.853 970875.0698 1047598.713 789782.0601 277593.1118 326082.6939 733128.0732 4317497.833 181134.5259 4856421.478 2621992.765 968209.8248 735280.0523 189998.847 432448.1819 LPE 13:0 1026659.793 6711517.629 2443028.78 8695441.554 2810979.427 4073446.325 8049113.05 8048579.147 7960125.969 8081646.895 3937194.468 8715134.284 4490857.534 54953175.302232 12438310.277050 20112373.733919 14422594.250730 7304030.045 9944031.056 3193106.942 3230795.677 N-arachidonoyl taurine 1137934.747 5405618.061 203615.1071 1383445.45 3420509.921 27863476.563506 3260096.526 3260260.823 3401891.122 1210958.057 721695.6333 4079099.121 798009.7235 5467847.223 4496239.463 10754268.380705 5010371.184 2049264.449 1981693.564 1126067.493 990138.6331 Lanabecestat 13009.42869 309056.9908 92933.1291 0 9936814.67 2041135.959 843972.5338 1282525.611 1283183.935 14285.56365 19787.49353 1235750.695 0 1928956.351 157635.7381 1287089.408 1622635.587 411220.0952 0 336653.7404 1395377.279 FAHFA 2:0/23:0 18287.02794 380.420233 16268.57681 3912.64694 808650.3872 42776.21587 1765.011742 0 15025.99031 91406.10128 725894.6893 313891.7596 282555.6388 80738.68909 3738.407603 69859.25077 156552.8491 5659.194381 0 1035306.231 2015204.516 Eugenosedin-A 15266793.640755 28327783.978685 39755724.008816 28203959.745722 9113659.362 22095356.031023 27021968.715283 27110219.908406 30777150.843688 27027252.125205 27376032.111845 26139193.949030 37761144.583534 24275249.118890 39553526.639463 40270758.039636 11078028.549605 9563583.89 43232229.702876 35176919.132785 14596078.583087 Diisononyl phthalate 45207.3408 200066.6605 646676.7147 0 2486786.365 3534474.467 640477.7429 697442.9992 697041.8288 216914.0332 84371.68414 15094.39227 127801.44 6104570.282 509509.9891 10184668.490863 2981324.797 1858124.347 2479705.542 0 0 7alpha,26-dihydroxy-5beta-cholestan-3-one 0 1718563.609 220712.853 0 914159.5534 2717281.045 1847628.616 2144915.18 2143700.038 43806.59063 0 811878.3803 363076.7376 12825042.482938 1446570.032 11790873.824227 6503629.652 2788735.856 1923482.418 0 60061.50899 (4R,4aS,6aS,8R,9R,11aR,11bS)-8-hydroxy-4,11b-dimethyl-8-(((3-methylbutanoyl)oxy)methyl)tetradecahydro-6a,9-methanocyclohepta[a]naphthalene-4-carboxylic acid 947449.0985 1343980.672 1217543.845 1308903.224 1384868.923 1978433.518 962950.2607 1062404.527 1038193.633 1658735.731 1849687.58 1413522.412 2015935.021 1572119.002 3422151.656 1489585.314 1139601.681 1173707.188 1949293.106 1078107.277 873176.5098 3b,5a,6b-Cholestanetriol 0 4133462.855 879486.5032 0 172829.4521 539068.8565 2846553.361 2921367.092 2922214.406 197414.7781 0 1229742.337 555594.729 32188475.037805 1460887.56 34515027.903601 23334978.596997 3938373.897 2713751.138 0 16654.4438 Lovastatin acid (Mevinolinic acid) 5180468.067 10203317.743759 16234576.196380 11259653.965082 16291338.216643 26104324.143735 13974316.627341 14013334.481479 14690582.036576 17541858.447719 10948882.421213 16876484.840263 13748983.326394 18699045.688294 23338660.354479 18538984.244216 20564359.548257 15929848.177694 28405382.118985 47108030.329852 14576439.601043 Monoketocholic acid 6274932.239 16560710.793459 25375344.001221 7418930.177 14497962.181371 35015835.001119 19609822.527139 19842545.280925 19614039.302972 16130272.000826 14309287.404935 15377733.193343 17668543.891159 26093700.805699 26445050.757331 25092287.637309 21509188.912550 15290625.662436 19509694.494135 33745175.105696 14745317.299153 7-[2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid 10639680.211825 18624195.102812 33206271.331838 17700755.754513 19547489.225411 93298661.455415 27871386.190104 31489347.413617 27940556.804210 23197049.140521 35322023.737070 36783442.590754 43257875.992023 38036906.244128 27503762.572833 28806440.594866 26599209.737470 14982084.215018 25207431.480776 45951103.694430 36380546.429555 FAHFA 26:2 0 1558429.226 13232.35919 0 3805608.434 7421019.329 2269379.992 2189355.341 2191002.18 175968.0195 0 161368.4752 47368.70708 8068994.846 826611.7729 9154037.425 5236108.542 2204818.708 1331639.689 58259.75109 358140.591 LPE O-15:1 324472.038 5332162.838 677742.2131 683010.2179 8052116.042 3819880.828 2498866.531 2525889.299 2499517.398 632351.9047 130216.0736 2786390.239 770108.5881 10195491.534309 4453399.575 13586775.866265 6713898.057 1633392.611 1775177.651 199342.8807 238213.5248 3,6,7,12-Tetrahydroxycholan-24-oic acid 17607194.749838 19757524.186520 67806584.955371 40878808.672039 34050587.181502 67350840.731392 62375567.841985 63117415.154036 62377035.728489 69580299.552904 72048279.916267 79924212.946100 108303829.279303 97721543.348033 81097906.674720 49779108.793298 45830993.620022 28895640.699095 71306611.158127 38947948.660448 29123937.705531 1b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid 21735784.145209 41824149.262820 61478103.345159 68424486.453748 24790323.969382 170495550.112805 83047746.115160 85180128.794514 83024528.121411 73802216.327253 92343611.789574 129349908.784313 95939008.996504 86450524.817930 88967329.858820 6411321.97 21737385.671945 10743184.775658 97993826.688355 45857741.122407 39646015.315244 3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid 44588725.087526 72859782.111335 85137588.339137 107502402.384558 100638273.318510 264022084.067217 147224710.135840 149808118.924470 149769901.412327 151192933.956861 185228460.477804 271764733.263932 202968949.038185 198905692.006842 217211192.797236 130321457.827182 136294344.969986 89977532.917764 133934597.485843 104923846.508821 68149101.709211 1b,3a,7b-Trihydroxy-5b-cholanoic acid 170418.4614 1890994.309 7086231.347 1495076.058 2160098.232 5950168.541 3448592.561 4014546.183 3465614.622 900389.6608 2235894.675 1107627.976 3244235.303 3167114.176 9458932.757 4116699.965 2921355.765 3254481.925 13533140.312804 3610954.228 1068757.935 FAHFA 2:0/24:1 589613.5893 11386817.752644 315535.9195 11382.30238 29625663.069251 45987812.079365 19203121.656319 17499767.281004 17511858.209799 3275055.785 8077.904069 3231063.539 1854994.083 57984839.864020 6062756.566 65320980.838184 41421393.535275 16841424.129631 8170422.943 1183260.452 5216509.534 LPE 14:0 5933631.979 72242652.059393 27583830.123363 5897673.807 39603272.135289 48029800.662193 78741541.880000 79444738.606479 79447274.322023 55120582.563543 24151913.067484 90475344.652517 32058378.462371 478457528.317220 139691908.295257 284081200.789312 193447283.593695 82114998.917552 73703229.553446 18405715.157939 30895724.012525 PE(14:0/0:0) 1199383.418 12577429.659617 6046112.4 1301619.619 5944064.266 8672413.532 13609350.275029 14527183.269036 14535418.151143 12025975.106971 5082333.716 17894280.417442 5541195.621 79332728.423345 25488534.132521 49897567.186863 5472937.059 14682413.740389 14750887.816562 3215971.783 3906626.933 LPG O-13:1 41174.6713 3514399.491 2989990.668 230486.3761 775407.0445 254171.4002 2977489.681 2967428.306 2977486.059 2992617.1 2242597.699 1827064.062 3514534.862 19573467.371129 4118949.188 30263308.926984 8804445.264 2562439.241 2407367.458 1280682.127 495992.3331 Dual-release hydrocortisone 5406688.063 81699652.737950 7397546.39 2914121.12 8106235.576 6052196.766 8127360.515 7767897.688 7413284.013 4263683.574 8612350.187 7399725.348 12629751.932243 8212626.546 18977518.718047 12374428.560707 6336619.433 11850367.275017 27550863.487048 42049696.364548 15286463.165895 FAHFA 26:0 38555.844 106.569689 55732.30959 19318.26283 950206.7632 82758.80867 1432.683961 0 32493.17287 364901.6946 1373211.453 792345.678 347997.8377 101614.694 8438.506419 8302.983034 159091.5031 4430.458512 0 441089.4593 755439.3755 N-Linoleoyl Phenylalanine 442951.5838 2121504.42 661983.773 0 2775937.613 2151587.788 1641214.211 1640940.123 1575506.93 402746.3253 33285.51391 595464.9789 384724.7236 12216127.656441 2714485.546 10823717.575522 11463532.700167 1965607.439 2197973.668 80021.40755 371610.2329 LPG 12:0 858233.5065 36610168.783878 52793294.310963 1107700.084 4985613.536 8007256.763 20633401.442734 22832482.100007 22829324.568272 14952533.451933 19829122.061503 17674771.922432 27706898.973920 84004037.815117 42482795.703239 97454546.773672 19915992.177670 2991729.008 11311882.467434 6752719.701 10035245.978721 3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid 80453131.092974 93072533.170218 68527804.174979 85935482.199829 61334145.652765 79561223.141971 83229026.322924 84262169.820895 84256122.107098 77604418.391629 80119839.663944 116480592.841827 61444571.843172 73973702.631839 74986583.190784 68090101.297286 73098105.933105 106716850.236893 81053995.686710 92494693.029914 45905918.335300 N-Oleoyl phenylalanine 12051.08756 2016768.455 306692.6865 0 5144919.029 4138679.336 1957608.424 1971451.831 1955531.856 231824.2335 0 566346.7578 162379.1109 20625567.213186 1489165.654 51490176.272888 18090156.507981 2759001.045 1234415.886 13150.41242 25514.65772 Neochlorogenin 3216137.209 1756951.768 1213317.33 6301893.322 5972283.332 15098484.056883 5374168.264 4753704.899 4762285.884 1733726.687 10101568.439156 1996529.98 1631045.33 3074052.893 2318909.093 4386545.677 2099093.913 2073017.665 3554163.978 5252157.557 3177584.181 (25R)-3beta,4beta-dihydroxycholest-5-en-26-oate(1-) 51616.71996 5705495.683 1851161.402 37191.29266 4625840.777 5045450.246 4825980.978 4903325.751 4827320.726 571163.5067 2542177.242 1917335.902 1999457.713 35912070.094927 5167293.649 33225570.298010 33953707.444872 6030733.029 9614155.668 191860.5784 461198.3634 Neogitogenin 3617085.386 6322633.451 5472273.073 8853819.115 7040817.283 9418360.818 7368343.629 7359631.945 7368351.666 5669609.836 5515257.618 7989931.101 5791994.878 12297853.936742 10002803.509171 10025524.682230 3582871.684 4429700.007 5968032.115 9353601.658 13688910.460350 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one 603291.0812 422645.1254 2470836.045 1393591.964 705738.5021 968491.432 1563053.794 1554525.791 1102050.944 2395322.395 2792854.141 706457.5368 2670088.314 2284033.323 518886.3805 1171747.703 1137385.88 257625.2999 1388710.753 1290441.051 313845.7186 LPA 18:2 0 0 0 0 2244576.4 110698.0969 65383.31581 74646.23991 184000.5542 146593.84 11335.59527 1417293.016 14630.54355 2041201.512 0 1905757.997 1452193.008 182817.0335 533157.7467 3187998.229 0 3a,7a,12a-Trihydroxy-5b-cholestan-26-al 3518285.956 35361969.134703 20566546.725948 18716057.634334 12246376.862711 37974553.404041 13659232.591042 13678182.505779 14143358.992684 11372510.348329 5437771.822 19910734.095975 7508586.477 29929409.964828 12794615.070043 31418039.162092 12744158.837957 7886415.582 20438784.002250 7479948.242 5975764.118 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol 954758.9429 5102624.147 2820106.325 1280216.997 719134.892 1321587.467 2528374.201 2534965.268 2763947.078 405922.8955 901783.7239 4192564.962 1038412.878 10750275.971455 2344855.811 15367210.011641 14189123.255741 4240080.124 4151626.322 2360905.542 2095810.096 FAHFA 27:2 19599.98249 473816.1964 176435.6094 30458.65458 1127281.749 2556034.628 918419.9814 855451.7391 856421.5866 46235.05483 0 113054.091 31633.44898 4334016.087 293140.5479 4537468.188 2851907.711 939555.7876 407815.7735 0 91450.28991 5a-Cholestane-3a,7a,12a,25-tetrol 871040.1639 7206466.753 2389377.316 1242205.908 1176962.234 3826740.405 5142249.443 5647509.365 5641345.57 544916.9364 1285942.743 3715856.866 1188317.31 19786004.089277 2966958.017 34020513.628176 16036360.371046 6461830.528 5623473.524 2040379.902 1881612.681 2-[6,8-Dichloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide 967723.1472 1880626.496 3411129.076 4881771.923 611619.1679 2542610.045 4200843.008 4264839.671 4263063.071 6234409.905 1730826.998 821803.4619 5668623.126 4641244.356 13386530.417564 5887566.445 3434988.739 756141.3057 2234868.157 4476497.866 295406.5593 LPE O-16:1 26372462.235441 150906929.199994 48782135.326320 1309802.326 275753747.172002 115952211.115914 97846744.783524 101889003.912006 101924935.410362 29910430.592693 7440330.962 160027507.481605 30719307.722218 353369762.507070 175999101.414583 94847482.687380 226924687.059203 73842690.880587 55786463.292198 13907316.740958 14659502.698009 Riboflavin cyclic-4',5'-phosphate 3497961.362 22804019.935993 17551641.445196 1675287.113 5912105.896 3456454.022 10344648.963553 10346448.699756 10451257.044731 5491817.71 1974647.071 3425518.253 3253703.936 17897262.285292 14357290.868508 33960414.632488 16631474.064721 8746953.232 3436918.718 3216563.736 3074991.794 27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol 1608554.492 8104013.805 3289421.608 4570969.685 11430741.314912 6542399.844 2846229.708 3172344.453 3198743.008 3422943.149 0 0 1641152.648 15404674.045791 4762951 28821202.590215 20268959.726113 4515002.924 6782603.271 4713822.708 0 LysoPE(0:0/15:0) 400514390.191324 116884712.043815 424799443.350529 435745651.642844 431671196.650630 207002850.920804 212270108.412164 230522941.468853 212492453.296895 367884765.402862 376719859.683445 174979033.547492 307049153.866061 1718869313.003330 488011880.761617 1244860584.891100 670921152.927930 340811645.294446 209139460.027604 541445836.834104 164647081.300839 Diferuloyl putrescine 14677373.218264 5669787.173 5970091.969 71809741.683318 20325675.967846 1648230.965 18869536.413815 19144574.771664 19144615.733988 21939655.078219 12546295.711684 4703917.967 18120691.382470 11158641.089834 29590194.913936 9606721.351 11930875.703649 12348586.810839 32610801.192857 19812972.612689 29272917.722742 R-1 Methanandamide Phosphate 205008.702 141298.2125 185286.3686 490388.1889 436295.164 31135.23395 170941.3735 172142.5862 136257.5729 281877.7008 0 215480.3201 95240.44844 240335.1531 395197.3138 488118.4149 412488.5224 263444.6386 480650.4913 341686.9417 91076.63773 LPG 13:0 270591.8256 5290829.414 7356807.892 288177.2815 289369.7244 1601325.05 4895448.136 4969410.708 4894836.698 2700248.856 2505396.263 4581312.728 3854113.154 27028975.880897 6427770.408 23819083.032729 7018966.92 2987209.767 8966755.43 3481831.25 2475259.222 (3beta,5alpha,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one 1670321.006 2868319.091 3850454.426 1037681.033 15876867.043546 5537885.609 5625715.846 5645406.582 5625671.157 5823845.27 4002849.362 4163134.867 5198787.726 7743541.401 5906357.494 3136712.508 8180122.659 3261940.775 7451739.094 4639837.325 2551497.247 cholic acid 6643861.21 7182137.372 831417.9021 38909508.735364 7904971.375 32958942.213423 14718687.638393 15287033.966133 15279250.744584 3316404.727 7019267.139 20499515.270793 514399.5852 2301029.708 5762108.941 1606542.143 5153395.098 378280.9722 503391.4311 8764563.907 3842715.933 Butaprost 12942048.014752 29012825.186561 12179445.393755 3179847.32 13134376.727960 36494888.516342 16028733.343159 16305919.646184 16027860.746501 12601878.086277 12221329.818256 26933368.239857 8515573.317 24085169.185430 3110740.133 14660345.474681 16523493.896508 18980055.221928 7829072.711 16115276.921940 16323295.486049 (3beta,5alpha,6beta,7alpha,22E,24R)-Ergosta-8,22-diene-3,5,6,7-tetrol 63912.34803 7424409.781 3405113.054 0 6868760.547 7522511.687 8017846.48 8169430.658 8023148.623 1479416.689 14516.14316 2519345.244 3277573.563 114977564.296838 7098884.382 133911996.962438 92865567.324444 12286248.371090 12839536.556668 96596.24796 368281.3286 Asperagenin 15617355.521696 10150776.840135 14628274.982927 39246462.735953 49287913.404623 60531352.129233 30939158.331060 30888240.308198 29338070.850221 23503958.967846 5572615.818 23459157.340654 23302453.728948 23879093.668175 24671599.521437 18309024.100339 15056958.179490 12093511.596751 1990914.909 47403527.004344 32853627.675625 6-Deoxodolichosterone 130904.8662 5805083.858 2541608.47 17751.56245 9844043.141 14443814.245416 7010357.996 7235207.295 7212113.96 1713793.19 2114350.627 4366585.47 2485839.082 28288125.483304 7140430.57 33318761.306772 23637781.498918 10642352.797074 12711507.530807 592726.2449 987733.9529 Glycohyodeoxycholic acid 7153878.469 26328778.300605 13853161.419108 6493575.715 2714007.199 8488281.105 18166900.900552 18615433.952822 18616077.204894 8349992.861 2378164.845 11779063.653774 5642910.69 33477731.684427 21629103.396220 101342717.347303 24555342.064349 14437456.687927 12131475.509045 14519636.241041 10238918.538541 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate 8401430.669 22633768.345552 32002970.691827 24761539.600642 31258822.091623 38642121.292922 23917555.162769 24178239.446324 24183479.423848 17714350.962403 14671915.632750 20943820.207878 19223960.733670 34541117.748948 23860344.026604 16094647.668340 18984114.016998 10903626.497808 25743966.446595 24679263.640698 52127263.987831 Coprocholic acid 6541486.841 11443022.613252 13968277.311799 28311523.884802 25401265.366202 48081182.607519 19709579.768195 18722182.370350 19700958.730990 15501917.188386 8430079.293 13877980.725065 14857299.875130 25574429.684406 15991556.059651 487849.5781 17627401.561209 10801566.167279 808135.9599 24230946.164010 10800095.902563 3alpha,7alpha,12alpha,25-Tetrahydroxy-5beta-cholestane-24-one 13283181.757439 18801036.231741 30543120.201502 48688025.999596 41161337.817930 45937041.332075 28708359.646176 29164758.934009 28708883.570158 41563524.375566 10580198.334872 22442461.518452 24771131.248822 38972162.960419 36836015.418205 19290855.651267 19208612.338862 14713628.026207 29481523.761811 51468231.029933 20710241.548857 3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al 8546404.999 25370848.311550 25930009.633870 26184133.249967 35047292.634056 49096529.964080 29684921.384296 29953971.914727 29954775.171142 24440379.445783 9107894.947 26448923.553843 16346802.975983 38175984.498560 29475057.751726 33135938.595603 36998045.838597 23590921.086698 27364356.334134 29363266.201544 16957036.155241 LPE 16:1 864918.3202 4987976.679 791918.6149 1207530.383 24162136.946976 14048472.106817 5446401.416 5656638.37 5655864.986 939036.6724 473858.0865 4440017.806 1054562.881 10871893.486707 3353861.597 6060423.403 10759183.626947 12071435.809757 1506353.874 1795202.03 1238662.205 LPE O-17:1 950105.0068 6168801.539 1245013.538 31169.48123 12310915.145970 4731365.324 3821646.993 3822108.727 3950185.9 1146221.836 356562.3512 5409065.109 870544.0851 18993470.352220 5930019.805 8422935.509 11382803.838070 3629678.883 2501910.243 324776.5878 838364.242 5b-Cholestane-3a,7a,12a,23R,25-pentol 11775.83133 277600.4636 123070.3033 199091.2716 1059697.4 630542.8993 193165.1625 172689.278 192574.6023 23267.47694 56239.13296 15670.04533 12935.96563 7829004.556 154829.3757 18499919.153186 5920925.349 1002867.11 44530.99806 42843.46223 183975.2589 LysoPE(16:0/0:0) 3539495.219 300860.5143 17238646.226723 2058577.599 36586662.982793 53957999.847771 50188614.112535 53464410.782729 50289182.721544 35174205.996396 7522567.282 39406234.263709 13770369.406826 284484668.860946 103981530.210414 210024398.526337 126213155.996407 58898314.931546 47486837.774798 7272945.049 14979535.815228 Phosphatidylethanolamine lyso 16 16283680.717908 260038456.554041 95911687.622005 6124355.549 223135192.118723 257398358.601181 303532216.349187 303977385.451661 304945092.036743 174888071.484013 38485147.017387 289077836.726660 79957363.673756 1460023437.331870 455539609.551808 1099951069.740450 699011041.441121 357065741.274334 253005451.609864 41434532.423780 88767843.902177 Ethyl cellulose 23873628.327073 9344500.824 0 23463094.898422 11603223.199504 10762372.989908 20473972.250853 21584792.652454 21626863.844770 12171032.853817 9966050.671 31962781.557175 9468489.418 23091749.137914 37915669.146989 161942422.826446 64966203.885171 34220437.412198 22693260.007641 7339627.772 12969715.888235 Macrocarpal B 708087.4809 20702007.965604 3909362.543 3713930.79 5918996.646 7945684.871 5615193.512 4223980.69 5764396.97 2079867.3 1163686.021 3413181.453 1410590.365 134187166.609268 6742871.108 249625503.067978 58471865.538170 9473248.58 4586324.76 3322971.074 1282380.547 NCGC00380550-01_C24H40O5_4-{[5-(6-Hydroxy-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl)-3-methylpentyl]oxy}-4-oxobutanoic acid 1709897513.704420 1475174565.237500 1795540685.170800 3245648277.397400 2841967808.897260 4629305290.992690 2668861423.097150 2712808881.454870 2711936121.676780 2638265029.876460 1142998647.689700 3007518408.830360 1455575282.868760 1700770954.400260 1982083554.474800 1780231838.286650 2298430863.662320 2686154257.240510 2632743277.065110 3535805160.863670 1608841997.686570 13'-Carboxy-alpha-tocotrienol 44098571.070480 75614162.764131 28306567.474822 79835717.594131 58299267.905270 37156591.642262 37491853.184268 37629181.238049 38233703.650724 6321941.069 18027598.945542 14731148.060284 28043508.377714 22950362.638391 8914711.475 20019061.981945 39111351.339151 29225624.089790 41360060.467312 53238015.081239 26366081.608423 Coenzyme Q4 39322455.587626 68206482.553761 31519392.397053 95945030.460064 87059617.437174 35413099.448945 55078838.448645 55551108.550051 55089374.482173 30771675.957352 35075162.954289 32838550.493611 65076453.491687 68666292.889722 30830389.075790 16455575.282231 51635023.559144 44767650.338515 123561264.598653 79331486.175475 70963804.299461 Lucidenolactone 13657095.576865 6659274.636 9629009.171 23823814.438713 8786170.734 10087619.861820 12025017.269749 12780636.270967 12027803.563887 9465293.043 6011258.252 9030078.829 10654457.264978 10453787.902926 8670069.628 16894601.662906 7745007.826 18451319.978711 16812599.554228 9726772.729 5259434.423 LPG 14:0 0 31436714.107224 35430721.574791 2209314.551 26191917.795839 13881836.109878 28274658.292381 28802529.692981 28805811.394816 6844769.455 19239218.264208 18633821.129516 4126441.036 109296508.591790 27582860.547288 137296802.578177 55228340.802530 26562784.985608 4587065.873 19261539.542619 9173645.044 SLCA - Sulfolithocholic acid 4710389.993 8372576.683 4030520.72 39124813.681635 6837818.002 12761831.344593 9797845.77 11036459.633428 9823455.602 10652033.535068 8968459.124 14046749.687902 7405883.675 11522644.213914 3465856.895 30407824.654971 8073335.452 3053560.249 26128885.736180 18476070.058691 8750797.758 3-Sulfodeoxycholic acid 4631563.261 7178676.919 12159363.108747 8821209.925 2826318.046 12793494.837461 18183860.887308 18200683.743090 18647284.451049 20627958.810411 9994614.364 31089094.812929 20676658.797378 17784579.546900 50358277.136389 36944702.123056 24349723.499425 21055787.049010 8746363.704 9984345.018 7933390.233 Pubesenolide 1896572.601 8261375.498 5382419.402 1767117.272 14186905.658285 6112973.599 5385134.281 5655701.726 5648151.723 5782001.126 4593966.682 3593359.429 6320746.54 7815094.947 3198549.838 1623946.245 5026904.877 6130878.839 3653253.205 25231364.825115 4916854.711 2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone 1879196.12 7486525.596 3183393.299 6951461.48 22464736.896962 6246962.22 2716479.304 4650098.851 4605787.322 15228311.458747 8759557.711 14000215.629637 11997754.669920 24473133.552080 10299808.143236 14215412.150753 25691542.334122 12631077.317936 8950458.891 9025571.822 9130958.456 Baccatin 20017104.786312 112622321.171683 58771424.563386 3354635.744 43303859.767020 29972970.438410 63174962.202078 64912700.187550 63187170.893403 66280317.589450 15582271.970101 45991784.010043 28123863.690970 235117943.755061 37068834.877048 73725635.336939 155034178.182189 53274218.601710 76105127.208964 38117799.791213 28726969.651660 (3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one 23687542.533850 67290920.942949 50691780.913291 24775423.530212 52830226.965195 36877725.951193 46513560.825928 48534794.222127 48542475.859723 38760638.752148 27206257.690407 30757994.010735 39544322.224803 67648955.128479 42603398.585139 57343929.661171 93808707.038775 45965452.086525 110767273.889241 42454843.348939 23017737.513565 (3beta,17alpha,23S)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-en-24-one 4552430.756 10095883.938195 11633265.818573 9604413.429 16274623.838938 9790569.905 12115021.294102 12370670.768697 12370945.883227 6955628.815 5226380.918 8389594.253 7509513.976 15335418.106814 6582320.887 25828857.088326 28849436.160299 13489906.967950 28855778.129197 6018070.481 8427448.772 2,3-Secoporrigenin 26301956.165337 19473444.816479 19992097.982288 26205959.101010 16100919.681427 18761205.660216 19908292.836337 20426792.330124 19912184.268102 17256188.077726 17006410.314714 16427959.462004 17416981.135931 11425484.490245 12930803.694092 7432796.57 14613512.293790 21554655.039253 18052795.497709 20190148.900255 16602691.685756 Lucidenic acid N 9092947.256 5284160.521 4024823.031 6386232.97 11547505.722889 6118391.018 7906355.116 8533364.605 8543052.561 8776402.115 5433879.639 11773948.416014 6129915.791 9585400.129 3487530.493 1743545.793 4955764.018 9392239.93 5023582.825 7749924.845 5837943.558 Lys Trp Lys 47350900.893719 3307498.047 1520538.794 18225753.716856 13519994.487164 13187438.392921 1569323.991 1807375.226 1576524.083 1505692.514 11309619.103269 1189442.914 1520688.582 9745131.371 1704344.168 2305505.493 4775914.657 1299269.295 1812529.285 1912420.952 30205822.007876 (3beta,5alpha,9alpha,14alpha,22E,24R)-3,5,9,14-Tetrahydroxyergosta-7,22-dien-6-one 1539696.535 3508635.801 3111184.142 2844969.801 3251916.158 2745843.553 3663493.052 3766713.622 4123740.724 2865041.204 2770311.007 4172010.293 3863760.878 9683451.43 4520679.025 12465451.051342 6326468.539 3888333.761 7421346.676 3153976.278 3039840.336 13'-Carboxy-alpha-tocopherol 11586.92566 1683011.006 1574464.803 224905.2727 3981511.579 6502554.368 2089228.539 2078699.839 2089246.367 161506.037 14767.68077 492685.5912 388357.8944 18806380.403366 854564.4096 37689093.842051 10356618.026758 3181651.556 5305912.741 39989.12212 13156.45344 AMC Arachidonoyl Amide 7047749.089 4804765.601 5781637.735 6885520.179 6466969.454 6340114.997 5115267.41 5170366.622 4972508.761 5385780.811 5024066.407 5556779.364 5034727.869 3081021.221 3002285.194 1957299.956 4573831.482 6533630.628 5903786.657 6338814.334 4324137.317 LPE O-18:3 2471863.185 8841783.603 2598720.927 4527430.309 13043550.624818 5713451.838 3627820.173 3619710.398 2734911.076 3308518.873 2012102.402 4142809.035 2315361.758 12705453.543486 6125002.391 4577340.258 8927839.2 3008214.731 2956183.46 3371902.914 2744859.843 2-Deoxy-28-homocastasterone 24704.89652 1513064.185 989945.6111 0 5783492.791 9108484.971 2836524.266 2983417.327 2989246.865 491558.7481 0 1301965.92 622133.4866 11583370.133050 2741761.022 21932893.155186 9886258.434 3632127.176 5069520.586 51098.15825 17854.89922 LPE O-18:2 12089358.574646 98464818.976928 23368392.204663 455837.0356 214413151.969529 129414466.858754 57225513.445647 60191115.075707 57307452.468467 11702553.693674 3469991.18 74774525.097819 13733926.255100 163760112.757924 99058074.948922 67888545.235729 147988854.893801 33545752.299063 27717020.439371 6545407.372 6179337.493 Ala-CDCA 0 32637.42939 0 10955341.027290 315252.0214 320566.6661 502700.2408 480606.5596 503127.4201 130810.3857 74853.01482 48602.45179 85706.40803 154189.3598 54307.97562 260194.5686 96687.98197 0 748287.3655 143125.1228 40961.27285 Ponasterone A 3728805.83 7182910.616 15336271.328369 14127903.972769 15675574.621057 47449714.126951 16107267.169814 17239591.086408 16113602.764900 11471276.971965 7907830.667 13644881.483427 15648496.759319 25880087.300966 18590667.137112 5773922.46 22713192.935054 8270215.78 17983326.607911 15011093.311639 10577920.923658 LysoPC(14:1(9Z)/0:0) 307159.4808 24609958.973947 3286641.603 180413.5233 12370038.949132 3185950.72 9760454.401 9689536.597 9726156.029 642697.2181 329276.6924 645307.2985 776293.7968 35473079.105015 9650066.098 58671415.713598 26536733.341620 4588911.659 5013054.179 2266968.295 1659384.113 LPE 17:1 333253.2488 18067542.407086 986991.694 1630265.234 1779894.144 1229427.796 1155716.014 1153190.81 1014635.871 594462.492 331806.3793 963284.8034 864768.5222 854692.2946 849943.718 1327536.716 2080700.482 1431970.493 2335713.016 366017.3636 1421623.792 Glycohyocholic acid 3250112.342 17969795.816269 6438602.361 3818212.172 2390051.018 7543964.094 9848045.044 10063311.875850 9847143.925 3557939.092 1664179.913 10456382.079691 1519902.64 10175321.320551 12915211.619786 42198923.307466 14280372.165673 4506862.454 2068120.3 2932246.023 3308740.531 LPE O-18:1 8890900.427 45388526.342715 12919702.367366 407237.4156 107314783.362393 44363938.498598 38914332.496152 39139395.880779 35992363.955319 9616489.534 1881868.036 62096374.046907 5732998.751 159264310.243826 43766876.760486 37465317.682056 126244513.941309 45510624.866452 21016751.464527 8252203.227 9188718.607 LysoPA(i-20:0/0:0) 47684439.870747 201648701.989702 130787516.340182 108018608.553724 15478355.269205 15875097.558011 69532051.529137 69521289.330265 64887894.301528 8192673.34 10151719.771096 4936744.99 5004506.523 14487716.123072 49385365.493022 126288292.454390 50727487.377958 18490155.185272 187637418.140551 182783139.805897 93170638.198372 ST 27:1;O;S 63531277.806773 77471831.043846 107447434.585246 72901538.098881 39368618.831135 8963262.114 69663571.397553 113685720.001091 127940219.704787 1391233.566 5490920.778 23714316.736721 2019088.082 5798475.337 146026037.280980 17417115.656498 1259589.746 60051192.568617 5160496.693 98083029.392455 76363934.358191 Cholesterol sulfate 208106938.390152 169872583.822058 88000810.518662 96308814.854321 100643856.492909 21124566.044395 73956933.090952 159114212.959464 133045651.375449 2541745.625 9264843.857 33807970.981156 2980650.15 13167508.478949 166729712.340364 27385572.740236 16697768.443520 66550837.394302 11446892.871159 70782986.635784 74070439.163230 28-Norbrassinolide 615363.4699 1876541.812 10224378.814334 3946265.324 2271503.72 59985747.749189 4477668.825 4480559.753 4598404.529 6660961.218 4041149.04 4330799.295 6183808.629 6524337.695 9652146.854 11363375.536480 1307774.9 437494.2105 2348407.398 1442404.128 1029563.831 Deoxycholic acid methyl ester 15137773.891908 19917807.872279 50603046.207179 33737417.025131 68246021.859861 90751258.070929 42056481.882951 42369044.184249 42061480.406378 51851110.650224 20686092.869762 48762491.762984 40827136.811168 73387510.595739 93079339.738590 42747472.069442 24633399.142799 17283832.738826 35482486.666583 53965467.979951 28030876.230428 Antcin B 9900877.352 9819218.016 25704855.385295 8109626.67 519562430.149246 48350519.253480 7788568.464 7769380.705 8318299.578 36669986.677691 774742439.064285 193780364.967428 23944688.701872 22398045.336838 8803060.407 5433829.332 63448738.868337 12056554.750097 6687885.422 42424168.430975 8082208.909 LPG O-16:1 2344285.201 4165926.445 2974997.525 1980527.971 30334441.568070 6645934.032 3921860.289 4387295.051 5526552.343 3236503.907 24590712.227314 16245968.555995 6281627.865 5866912.566 5617442.407 0 7025365.319 937007.5686 188014.6651 5405107.411 2885646.686 (17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione 45671194.150882 16566409.085292 32047824.432588 21718313.147975 269478137.212980 80822475.706142 5443274.554 6376630.801 6369211.649 36739877.233027 253850555.668315 133449628.857908 138724787.222108 94317833.195618 16428165.990253 29314301.960946 92984881.834017 32016638.832313 10652653.004989 58420244.467747 51212310.189497 LPS 14:0 131296.0336 3197830.484 372555.0745 611626.323 191971062.946416 507006.2943 3450205.471 3866516.717 3861109.425 3884127.152 261667873.576848 37783497.740053 917399.8163 21338193.058185 8046701.013 12811781.673575 1851007.731 8153049.55 1085489.017 12559420.115178 503338.6156 ST 24:2;O3;S 10245318.120454 13249568.395790 4884950.941 84688867.845680 32395663.172170 62189568.505554 48794494.647030 49437875.557413 49443227.481390 40917205.802162 28083679.764394 43710523.188296 26431514.878922 5503465.356 102746143.866738 111406248.932666 87708989.244064 66491064.574310 24613722.297969 73158976.287532 36757163.304566 LPG 15:0 1541686.498 35657420.866453 7893068.515 2027193.613 40615619.355982 9927668.08 16690418.520478 17748473.169573 17752783.932506 4852592.143 5222225.738 14402009.444127 4159740.228 55431778.171465 17859970.719136 898595.3369 41275784.373401 17659131.603644 8141927.589 16256645.328333 13787713.130542 Ceanothine C 42136046.781319 54438637.097622 49297968.833812 70524370.211068 81969721.074538 191993061.837074 102971039.227109 114517148.887640 103106293.720017 111384006.364431 142757718.967340 170937498.539832 140990363.724301 179234533.888933 158807539.576980 86505587.937891 89890714.461070 66695587.349933 81842965.020312 70955658.026336 48502738.815207 LPG O-16:0 19576256.422438 50373325.701501 53414149.734808 111807127.438186 159205194.434102 67001982.275847 45722442.473940 46035333.034552 45842911.892131 35337976.836062 41880850.119888 35163046.987933 67576293.563963 30740096.034214 61000467.243341 21184831.348412 106190274.818125 52441449.076946 112129499.059537 32893721.281782 33779312.180551 17,23-Epoxy-29-hydroxy-27-norlanost-8-ene-3,15,24-trione 12075864.069402 16032520.196673 9997399.715 32289841.313970 23508789.200000 19744111.635361 16542254.940228 16542184.607393 16441281.765517 2407218.964 15623968.008348 7814049.751 12505423.072351 7843649.446 7621019.767 10109384.125191 14477222.921117 13052977.186809 46962988.351862 28988797.229074 22501405.029043 Enoxolone 438492.9586 935293.2584 1309826.675 552710.4634 1803665.773 1319052.71 1755142.175 1938557.114 1754638.461 1007784.872 2115390.462 2040698.058 553397.881 9047738.985 2856598.91 9904990.445 8047439.399 1240438.294 6613305.265 1477400.471 1133101.949 SDCA - Sulfodeoxycholic acid 8980726.989 7844552.282 28042525.100932 35223417.373123 38533747.369557 104451476.243169 47758101.184982 49784442.537943 43177581.999868 41226545.947440 31148935.530677 42704828.097018 31456464.230042 23627242.684367 42467402.377900 255171645.776323 40542242.449133 25193582.480083 45778719.551498 7477747.556 23432007.837514 (17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione 34755387.748139 209402249.494744 78682413.224791 33777764.751426 151658252.111610 96398479.568977 130639634.921499 130651115.555824 136309762.402144 83469792.115120 116507752.669863 63236889.833574 153036655.003944 140469973.121960 95466965.883178 0 201486572.221212 171581250.923863 331552920.993351 159091588.893615 82546039.093276 (23S,24S)-17,23-Epoxy-24,29-dihydroxy-27-norlanost-8-ene-3,15-dione 25792252.488861 36251766.546587 58730775.674381 70405439.512921 44588528.977644 28410189.216954 46521825.058307 46892029.710417 46521657.754198 25488338.817555 27460052.111178 22826806.213057 47371247.421350 33987500.037475 22976600.435745 42870505.930727 69451033.201791 49856490.844742 144254147.905918 49167773.783720 62487765.535357 Lanosterol 676650.246 2841393.699 3812358.568 375518.0984 5100925.752 4916538.434 5078301.285 5110605.37 5110296.241 1597067.451 1625467.554 6979212.149 2216395.002 11999667.546877 4982401.249 9624891.131 11444911.285953 5897660.234 20356271.699855 1299103.265 4562010.088 Planaic acid 1396987.319 667226.5601 4777324.382 6508749.773 7975770.091 21740586.536559 14061391.331495 12951154.303468 12945636.877216 7593506.215 12355746.422506 17200528.563567 7978120.256 3750281.395 6863828.02 54538864.244083 30496793.752165 10344930.522413 8658137.231 7539162.734 4634594.731 Darexaban 2090379.957 2005140.398 9145650.665 3518258.891 2333941.927 8452888.036 6833713.984 6982805.487 6906945.368 7216959.874 5735017.92 10150935.841625 7194302.437 6204370.412 9004624.078 15319896.233509 5583631.187 3879746.553 7047297.29 3433362.52 3601004.381 (3beta,17alpha,23S,24S)-17,23-Epoxy-3,24,29-trihydroxy-27-norlanost-8-en-15-one 36517983.123799 141100111.485929 92002083.119552 27199727.258378 174791322.108922 45219737.733675 71392256.254212 72797404.168846 72791891.837811 68423477.360334 47604071.421575 49064153.525320 65223867.047852 62373277.736523 59452938.318573 43453848.657623 142741062.206327 93617793.383012 140991877.730628 94419173.258719 37999042.643103 (3beta,17alpha,23S)-17,23-Epoxy-3,28,29-trihydroxy-27-norlanost-8-en-24-one 40162859.774093 269541037.718166 79496151.680541 25975564.204168 79899000.040976 40297920.389262 69781847.710930 72119304.925054 72122660.778268 76884659.257225 43032558.392593 81770435.403113 75881661.367191 176062325.561742 43358692.996065 58510146.409525 155812845.057415 38209058.865588 41250302.265541 18463313.213106 30365898.156176 PE(18:3/0:0) 6626882.029 6717778.88 1874161.494 1336288.232 1304282.692 1155630.913 1548874.06 1521946.024 1521031.483 1770292.612 5685345.499 4895124.818 1429317.492 2752661.494 1578693.44 596823.0117 1426172.189 672096.7878 1608340.82 1109209.868 275661.6199 Lucidenic acid G 13351400.138974 14770578.882355 8525841.109 4689123.811 7859480.078 6958402.105 6826655.333 6879336.244 6879404.962 7496391.399 5923550.448 7540617.621 5334553.114 12641072.131098 3035519.888 1580234.927 6075564.534 1003773.089 5796540.175 6404236.477 9602201.842 (2alpha,3alpha,5alpha,22R,23R)-2,3,22,23-Tetrahydroxy-25-methylergost-24(28)en-6-one 117578.6572 1117473.442 419974.0411 847473.832 5711015.6 7318938.214 1654068.991 1741088.25 1751460.964 203400.869 210393.9617 892060.3206 612066.6342 4762356.581 426618.1113 7163867.833 4387113.249 2784144.705 2122323.155 392413.605 1173090.227 Homodolichosterone 343138.1321 9411197.45 2098250.851 1054632.713 10006928.160009 11503011.828106 6653555.738 6654175.013 6334662.605 1155710.009 663412.4385 5118072.508 2123339.107 30892785.865009 4799920.628 36555521.858340 41111975.830246 7740848.752 13500396.492976 976456.2765 1861202.294 LysoPE(0:0/18:2(9Z,12Z)) 80160480.612368 38818611.758003 28582297.083335 18503839.218583 14132908.549752 14664149.334387 40626772.664219 37388192.336475 38110011.280368 25154488.789702 59562782.289146 76981742.128218 29259381.885582 71808165.159715 54408502.774158 47197501.781298 49693800.199220 23591059.468171 28284350.213513 15899144.118242 11561784.710852 LPE 18:2 2043070.283 28982631.923179 12637900.521943 1022042.217 20846322.623925 18099127.112267 21057652.802720 21596211.895572 21595746.438173 12055314.358334 4278441.399 28969882.328766 5490649.031 91772070.941444 41636182.255218 83604724.144760 49656661.858096 24815759.072653 20615445.892355 4338135.585 4796630.674 LysoPE(18:2(9Z,12Z)/0:0) 689656.8244 4039029.138 1107749.653 895551.4146 19257128.363321 10324147.663070 6700046.046 5943572.485 5875393.595 623591.0405 316044.4424 2422452.685 610395.873 5076652.676 5130574.522 10179012.835048 10929219.398693 6673032.123 1510857.649 494193.6542 1045485.598 ST 28:2;O;S 90572.04687 0 132207.164 5237.967139 394912.6857 138599.0392 14587.2018 11133.33947 38254.59882 196360.9347 535047.8323 208392.3101 218955.6813 152569.7628 1495.492247 22423.93567 53897.63742 27877.09805 0 280539.6004 649248.3503 (24S)-24-Ethylbrassinone 427989.8946 1383351.144 2163709.547 1916010.79 18427983.701462 5303938.823 1811260.395 702238.5584 1803022.602 2799606.058 0 1709783.201 1830367.82 784680.7804 2117966.653 2135435.972 1128301.354 3658783.972 849387.1924 1344906.751 0 6-Keto-28-homobrassinolide 1482829.326 4020265.886 5672240.862 4318885.322 13697111.510199 7513223.304 4949177.83 4988649.449 4972779.601 4082768.809 1816100.784 4161547.71 2535092.22 2006803.409 5961362.439 4638288.797 2935429.102 3264409.8 5651192.435 3869047.208 3015231.376 PE(18:1/0:0) 1546080.347 64743595.673335 20633129.964885 1804748.124 90939597.567649 72850128.854987 41716007.760107 41775699.777654 45187562.491730 11057687.915897 2914455.026 14594845.907373 6724231.167 140190797.784052 49536708.540841 166405018.257104 76824490.295025 26341701.993499 33174442.067706 4234030.158 5003003.554 PE(18:1(9Z)/0:0) 330323.5578 2780999.971 1339067.959 1316660.465 2248402.701 2916668.575 1279216.6 1438528.418 1465206.863 1163113.23 704252.9655 892911.2007 1341252.226 1705686.537 935422.971 988668.9484 1089056.915 1114883.81 3758773.621 1076841.08 789214.3244 LysoPE(0:0/18:1(9Z)) 3582042.514 2006348.906 709165.4015 651202.7936 14049024.190052 7480512.058 2526375.347 2580669.094 2581510.533 552421.6746 2733333.891 821463.691 838621.1439 6041748.675 1553912.879 35602481.485513 6131300.488 8691681.784 240456.047 733815.6069 1014980.141 25-Hydroxyvitamin D3 3-sulfate ester 2397609.986 151711.8478 2692828.135 2430181.766 1105147.351 1924699.787 2336835.6 3142670.015 2975985.672 314231.7612 1803444.308 919545.1393 914254.8325 1982234.585 2470027.976 7022141.113 1422709.569 1533985.856 629465.0616 4323490.222 1808974.411 ST 28:1;O;S 5079127.56 13141516.940771 12445492.587622 9579092.837 4161687.819 991058.8591 28126905.023679 32041338.047570 41037093.067187 123836.4852 573404.3387 2903070.884 116578.8728 410190.0139 3847668.86 2564887.397 555533.8994 3568123.439 830409.6683 94928438.442058 4637337.228 N-Acetyl-leukotriene E4 1878826.594 0 465022.6348 67700469.141038 5340118.867 22553641.295422 8343134.32 8671306.085 8344564.897 6062920.018 0 17124682.093947 3620299.363 1138607.756 9591702.175 3681991.61 0 657039.5042 167741.607 15667856.954549 1204187.646 LysoPC(15:0/0:0) 466371.1644 11000784.428337 5398113.454 504813.6665 20417557.083358 8214738.124 4918962.429 5003421.695 5004061.688 2056603.519 2945012.241 4200859.524 1766722.38 9320893.823 6503597.849 6095621.687 5453111.757 3232321.559 4365790.256 2329784.515 2409414.447 LPE 18:0 3136951.311 51711785.645817 32850571.170458 1764572.044 382145740.743072 239522952.893971 78287246.511669 79533543.491107 79551320.361543 21998058.692288 7061163.513 47752616.083310 14170205.829102 218602122.733673 93166030.085426 142911933.873741 176275126.211024 51408677.439134 47547610.911112 19705996.763419 28119500.172993 7-Hydroxystaurosporine 86921.1597 49408.30687 257424.7566 309935.4251 1471113.212 3776664.452 244513.7423 215769.5704 245535.5484 265719.1901 382832.3558 373384.3438 151027.2164 315713.6911 657924.8234 3473467.666 212961.0352 174793.9641 208917.4076 475070.8946 178641.0498 LPG 16:1 460401.1786 18298920.911455 4541262.437 1410053.245 3934803.299 1177953.55 2510976.832 2511143.873 2482889.105 891041.6424 5676475.528 746103.4655 665758.6814 7883183.162 2962914.617 17721088.610696 6236084.068 1590836.26 556105.0185 1853567.94 1529307.745 Alectinib 7279936.68 11247184.784953 6096269.993 7871765.247 391183.4015 3938303.106 1710192.833 1886018.903 1861450.998 6021413.868 5157886.784 4930014.232 4116284.732 5900575.51 9681655.503 21803324.181449 8797735.62 5412775.571 6086443.556 6957632.59 1366167.585 Thymidine-5'-triphosphate sodium salt 1025700.403 1687108.874 3010062.835 567314.7843 1575867.768 8927561.635 2352679.645 2434178.654 2462204.128 3036672.733 2690147.562 4210044.978 1131088.389 2345484.161 8151731.995 14584559.060878 6691689.859 2565625.679 9805419.604 949603.7582 1052101.239 LPS 15:0 1129279.256 7428902.886 2385577.791 348044.6004 3703984.405 5440294.11 8785665.892 8921251.623 8848621.581 10936103.568943 1821288.154 12895886.623680 5089604.203 49880932.505096 15315763.068552 26569306.500470 14211997.510115 15571542.685165 5073177.728 3221262.023 2842908.133 Taurolithocholate 8418003.197 17574482.644790 8160286.486 37621434.602012 14631183.608725 39411137.218870 13221600.265746 13218479.066297 14913269.801503 4801911.349 2708741.506 15394197.795485 5166009.148 18427296.484608 7316162.613 37006355.599654 11403155.867704 7739803.641 8084087.516 6043234.628 2372167.503 Taurolithocholic acid 659714.6768 11822967.969010 5549086.215 300087.0238 32042488.639702 65529739.120745 20202765.668282 20274068.018022 21970789.206742 3854123.984 9734847.778 18900943.415228 3608366.902 81367821.008677 15120864.468108 39816405.642991 44176031.547221 21312274.013617 29080281.698100 2716063.069 6022420.345 [3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate 11564216.462062 17725854.370416 27219814.719804 19605239.533319 228410937.569807 76384879.430092 7988973.147 8493070.446 11473347.481759 26382397.928934 77785166.236093 69287388.215263 52660694.273469 29121651.956440 20145150.926743 2565712.135 68623990.235092 31593370.545168 6548484.21 56311478.145501 29590653.017475 LysoPG(16:0/0:0) 6757216.359 6837555.234 8852552.791 14484994.526494 19158460.815281 17422693.529334 10666301.659524 10424680.182761 10665882.139012 12033142.006705 23236580.698227 16381263.784760 11479313.858932 10267728.703983 15217343.915729 16136257.247565 13345312.700209 9802992.054 10501741.603712 14526420.276639 10427722.170228 Liquoric acid 7840344.246 14415589.567519 6530553.197 4794054.203 24253536.768726 4223100.823 18378041.040181 18375899.498749 19580339.309822 9213687.49 33909058.931568 10198918.364452 25435054.788249 23216386.727750 32528867.137783 20487905.520690 43776035.331684 20633143.018958 41822181.477184 27623165.847166 19415724.097722 Glabric acid 3702803.642 17613494.762545 38004790.434990 32548907.388121 78701940.538171 58131919.004388 28726190.318143 29751513.727880 29776964.552279 16343857.130345 53873645.768857 37702828.647891 34600240.141076 15568151.546667 25422527.851642 24808763.292183 30982288.053079 45050517.069963 65768106.055556 55337441.527527 17810923.819004 Lucyin A 8396018.949 16609504.147075 13887011.555566 7963015.066 33618637.712729 20399384.002509 23762432.170256 24291463.250543 24275679.209173 10511340.795249 11594055.813864 23892822.127911 17503328.756737 26813026.877644 24343215.190554 27435404.583113 61153190.151552 31034377.386082 54068549.257763 16522914.238576 28150644.687059 Actinidic acid 3992147.808 6413305.349 6924340.312 5318558.275 7725890.131 6984350.893 14515540.363716 14821076.637766 14508671.072767 8080319.187 8338059.755 14234140.055274 16593294.327229 36937510.894565 23703081.093177 6391046.018 25658372.101383 11648884.632222 44686682.870223 28016598.488801 17348608.025402 Leu Lys Val Glu 5151793.437 18602253.435913 16685304.011687 22130762.661185 17022931.607622 12605221.920285 17298244.489715 18108619.685966 17300454.654960 12715754.313783 15183442.966312 12588818.291281 21884805.851826 15804757.865322 13921322.566778 14397198.443073 34678149.919116 26856615.945779 39751759.164217 18027031.672769 10344196.169495 (R)-4-((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-(sulfooxy)hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 645449295.410036 546480624.443367 634841695.550187 4980303566.472540 4214191378.275300 4578662324.299840 4754159962.846210 4875059573.752840 4756574337.743320 3822437851.144260 1906407334.590760 3957949465.091020 1996842231.047670 452117002.374040 5649762793.936260 6794536462.791240 11641077247.285700 10883313620.257900 4552128094.265550 4795656439.317610 4424147084.064680 7-Sulfocholic acid 661326.6912 495916.4093 5653629.213 2982215.632 3860614.877 11318972.997681 8708731.479 8686744.005 8001793.547 6865226.449 11324512.177658 10239681.293262 7806283.573 8104488.374 9619549.869 170056223.837797 15196166.093727 7966310.991 7989278.051 4600290.261 3115286.62 Antcin K 19453852.776407 70965508.059605 71675806.166161 0 84457939.896134 18066361.675516 26187294.661444 28759528.595091 28691684.667198 4248144.917 69249533.964649 16867016.528143 82998241.321506 69077357.099628 7244690.823 0 48475254.533297 77378616.766553 122630692.509140 73905605.355915 15550695.462706 (1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 904606.1716 803917.9163 2765425.039 0 3345626.283 2012113.816 2133676.619 2204634.033 2134335.052 1092452.275 747195.7277 2015858.305 2318673.075 4908825.002 1012601.29 1044203.845 6397472.163 21850819.260117 3908837.782 2436542.047 2986920.174 (1R,2R,4aS,6aS,6bR,10S,12aR,14bS)-1,8,10-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 15505598.171175 56244654.946063 12074098.214443 4340049.01 8469868.944 4282758.401 7705255.795 4279273.285 7658041.844 8660140.816 4876734.293 18427231.932169 9330575.153 10222453.336408 9946076.838 55542762.902513 17111621.755019 7304834.418 28921158.836811 11881862.296881 22818773.709646 PE 18:3 177783660.782975 153209118.839740 180022998.666569 1437361102.686960 1215933819.460330 1277015875.337560 1384032677.970570 1405375582.436100 1405897548.309970 1096624372.759660 543701127.745944 1190662935.428170 571664017.615715 124718364.788145 1609411136.302090 1935894862.560640 3336332801.694650 3140682723.591410 1271436336.515720 1384704491.415480 1279124879.236360 Vertilmicin 4983692.48 22384004.380656 21209633.529550 2634924.921 25813278.019476 4934565.285 12397434.649065 13089246.656231 13328818.709165 5555306.476 22003803.437858 6900297.424 20956878.066957 18486901.830568 5841734.219 0 20806387.830566 7483832.325 40324478.441298 23302975.706028 6381346.985 Asn Thr Gln Glu 4665235.221 12391613.716336 12201376.122215 10647048.145793 13062591.161190 14805894.573042 4845681.277 17445287.542459 16364804.306655 1452210.334 5397763.922 12815766.456300 16747333.435689 15223292.841497 38066647.326425 4226113.704 12807035.276441 16490334.078152 8417628.714 7579495.783 23031499.687392 LPG O-18:3 38075.20958 858118.6852 50582.26893 18077.64971 97993.77523 14302.50493 207337.8186 202743.2226 254382.3258 5464.451012 51785.18616 69426.987 0 1346691.596 239229.2228 11773277.982774 1098681.046 54477.14452 0 740372.3343 27738.08232 LysoPC(16:1(9Z)/0:0) 269136.5324 24958585.647303 4625559.522 288533.3589 11841953.282981 5426409.404 10381926.695969 10528610.604713 10381875.519562 870280.8971 1183224.805 501587.1479 834681.4293 44855679.753252 12266076.437658 77440862.075033 33216011.701533 6904323.021 4836776.848 2379266.93 1176833.843 PE(19:1/0:0) 209705.2683 4312223.845 1071197.144 1974129.155 1986509.812 448943.3262 1760457.485 1775340.888 1604754.376 744139.2449 630858.9765 1333840.839 1139135.207 8698319.917 2267469.425 14217110.963141 6952992.981 1084059.221 1691963.293 1484846.459 704974.7959 CerP 15:0;2O/10:0 1011678.005 7615424.809 6459980.065 758543.4368 14728877.811986 4173104.169 3118620.891 3143408.685 3143338.209 4750683.956 6844247.208 6907616.198 5281989.627 11453617.099662 2965399.743 15968715.975700 10520277.738583 321929.5849 1896152.872 18625500.662119 5696524.397 PA(8:0/i-13:0) 15519264.153539 9146903.652 26079018.288723 9386251.989 267104673.256135 146778342.689846 4280311.111 2737469.089 4285480.6 29931655.929188 367651923.213732 135346229.109075 128544508.394774 61254677.124212 22150966.918920 5363764.051 136845078.696275 23000714.107530 4193892.57 52799591.387795 11968461.657502 PA(8:0/13:0) 4715958.232 6054451.019 12719382.091615 3042033.635 223957251.665268 38965817.815157 3256716.077 3420648.527 3122262.585 20102374.057157 220568703.510081 71920418.097283 16342673.369343 8448089.948 18470447.548402 26072643.412433 63409589.832661 8352615.602 3069364.514 18629186.538785 4062893.246 20,26-Dihydroxyecdysone 7290745.798 4812968.485 19754479.690948 18657642.468846 24094818.113460 29390277.871830 9706352.029 10073865.479735 10073807.448507 24347285.932726 16788617.018822 17458900.354046 29189841.934062 29928480.434809 17143836.867871 1323445.08 6133110.718 3214056.399 18839974.884114 30018498.076602 20735352.121544 LPG O-18:1 1931810.809 28231482.991113 5418631.283 5275307.709 5132940.388 6069448.745 4753381.132 4585589.928 4755687.344 4081541.12 4633514.844 3838556.272 6320980.137 5081870.055 9250550.499 9947030.373 12905932.185324 5915036.005 6578460.925 6551309.224 2825631.492 LPG 17:0 2866043.856 5304024.204 3071977.56 1922484.885 46506003.104199 11642019.559486 1442801.521 1119098.64 1741342.705 11280996.255319 53201457.935934 25070279.472072 12649513.638478 13189310.250237 2431729.988 3698382.578 53055796.583386 5016626.564 2050673.862 27836410.076122 6868238.394 Cucurbitacin S 4701454.349 5495167.822 8258824.427 15089338.588893 44347156.566976 33160759.057152 12004567.710321 11994788.477577 11478832.967683 10963513.346252 99550399.090770 21219706.838582 12735609.057856 14899115.640290 10418592.706118 39324381.374169 52364216.197447 14803810.879438 17487094.488181 16575309.743894 7623714.546 Taurodeoxycholic acid 60301262.740266 37076675.685005 57864367.718458 204004558.072646 99663174.132565 342965276.269990 211309054.631325 214194992.623897 212952127.657709 158449137.483356 115386068.074458 448845053.489636 202035657.656626 89760246.023490 1679942016.775540 93905137.547956 59391399.933499 38894584.031306 100786496.914750 190427653.978880 43486398.585154 taurohyodeoxycholic acid 242706018.347416 226281368.519534 170324800.807457 631693200.510389 203025228.900290 765291791.325706 283686604.653521 286431172.270012 286438210.567952 525312880.922684 105500743.247280 594626074.231178 153168083.263262 295690811.543818 579371104.959911 587530206.392294 154689744.200216 106043716.113088 138282635.024905 164450518.817540 42810249.702577 5beta-Cholanic Acid-3alpha, 12alpha-Diol N-(2-Sulphoethyl)-Amide 19964016.195264 19227825.005731 27189858.746576 64385600.909817 44391696.624184 80495737.105483 36759076.277025 37970096.908802 36777408.126750 45139802.705998 27826084.123677 83262456.317462 32355014.619060 45458894.904178 55189608.019684 29664906.679528 13373331.974824 13971200.383770 32441086.690549 47293995.200617 11456421.635044 Sodium taurodeoxycholate 10028266.598359 10660866.362946 18355720.223768 46653535.154365 57667191.694544 114370489.375364 27983523.352009 28294824.933681 28138274.732016 17864019.417874 14157627.912091 32878088.380460 17484876.792152 13467822.379839 20861876.611660 25029780.817931 11649132.807360 14095944.561746 33542827.219005 44065908.743296 12406967.044786 Physalolactone B 25854639.824485 76540345.279077 98374558.662095 58580531.375224 93428707.807373 67478842.792784 161273782.524648 162703785.679581 162715945.202696 139614324.453103 224897231.179409 133045535.588712 299284322.418060 228971707.986187 323390632.106929 131129057.209822 270759883.221048 158849159.113098 249880641.953544 138605856.802602 70984210.181573 Ganolucidic acid A 9271604.004 16563274.464940 10875590.928619 22759195.560362 14302612.493219 20960323.196967 9703637.382 9703878.792 10590718.932707 5619662.572 8459519.058 7881039.032 9063676.042 12105482.137731 8728856.188 16189424.392708 11272636.126162 7797502.602 9654860.405 12695700.299323 6494068.612 Ganoderic acid beta 10388570.934944 11362217.973343 15388702.371428 4114159.303 31613768.229037 21734154.438793 7595135.698 7694280.245 8778920.262 5105155.484 10053911.741135 34484706.210094 31748157.451345 9016518.691 8749053.256 17745568.381096 25903844.337768 29324018.430139 9891922.072 2466615.813 34773896.335549 PE(20:4/0:0) 2600377.727 5406661.28 5591035.099 1236668.611 9895069.356 8495833.638 4811439.348 4792346.009 5020212.843 2019513.966 2586945.273 2020273.734 4562640.674 11383288.236626 3856615.964 9196337.187 8748496.513 12135374.541554 2072970.883 686106.0148 9294065.178 Esculentic acid (Phytolacca) 31218623.442779 57022079.304429 83191127.989201 20070977.014621 31638165.455157 24032742.600190 38803783.146005 38802583.225797 38436891.971403 32670178.235673 26969648.043756 58011528.240326 30974098.745948 57444387.071762 32165310.584998 47011902.962953 59815022.519726 32139364.062668 39280973.900164 42743910.673817 21023397.609288 3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid 9329078.319 29027867.046591 20461341.874949 7896388.74 26036192.215761 18073507.619939 28182195.624714 29547923.061995 28179079.276011 39140775.863615 19697786.546126 30289770.312144 25946112.374761 59815618.239433 28485883.849995 11582201.336973 30299398.016097 17241165.981401 34873424.283421 24086670.085779 16791725.176375 Ganolucidic acid B 54104207.795113 49077668.775895 8825220.498 23227869.298714 22087328.498871 20770036.411452 32742999.716217 33418120.659311 33423160.435178 10653300.748905 12240131.413356 7050142.777 14087500.212354 6717426.548 11310458.806205 22189660.881506 12464315.802628 17388149.861690 111980346.835267 132088788.385515 106473061.221713 Medicagenic acid 12156053.766341 19270530.489409 20987717.485524 20238766.659216 27884226.053379 3398775.449 31159434.385890 31142566.336212 35928209.267436 3555843.321 8764758.519 15825741.848915 45985499.741610 34291726.629827 48272615.182290 10596205.738324 55094922.926544 37165866.333276 125936703.566790 83672445.283872 45393439.402723 11-[3-methoxy-4-(naphthylmethoxy)phenyl]-3,3-dimethyl-2,3,4-trihydro-5H,10H,11 H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one 272279.5964 274217.1971 7876618.935 3106451.363 3943973.753 12867376.414738 6576963.605 6697035.085 6699120.545 8736442.437 4888678.511 8310649.709 6954713.103 6821917.605 9030552.389 19323545.654978 7824736.467 7075603.42 7684302.294 10419734.270505 3957605.558 Desglucocoroloside 14359019.094346 96250283.330581 74226585.435951 60599338.661464 51013218.368810 71466003.590639 56828077.208654 63121963.829430 63080475.001702 73918900.012259 60026202.310549 1247018.544 55272129.702071 77712799.827224 81534239.914759 11527445.051344 63939283.272076 14453699.039558 58306315.222407 60958444.603183 26370441.574623 (19R)-9-acetyl-19-hydroxy-10,14-dimethyl-20-oxopentacyclo[11.8.0.0<2,10>.0<4,9 >.0<14,19>]henicos-17-yl acetate 8785934.175 4338125.704 7954050.323 3321889.866 716004.7211 21930284.523509 4929404.765 4681377.143 4925591.946 7633000.876 6229161.02 8184692.176 7135552.814 7327568.665 7779226.53 20414192.930152 30743732.896814 5124101.07 8115808.274 14258270.225745 3339746.631 4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside] 128053.7105 162601.6208 773027.5379 1132111.167 451441.3252 2060355.728 3973940.078 4049900.144 3951585.65 1908168.807 5448948.211 4552242.926 2486786.339 9282807.517 1042901.748 55807447.515353 4812732.407 130719.3257 3924089.477 52478.1888 72189.96761 PE(20:1/0:0) 12225.96183 1280054.109 859386.2591 0 9551301.82 7461508.41 1905317.959 2054600.018 1905499.359 318068.5662 652458.4786 795715.4301 257610.113 5748882.439 3511500.657 5919400.479 3937202.471 625935.5112 1050161.279 239299.5382 148063.3054 LysoPG(18:2(9Z,12Z)/0:0) 1580092.539 11807046.138167 3769004.637 1432073.202 18325892.600185 1145878.516 5635214.926 5333163.751 5649306.651 3139628.965 5063167.062 6312156.315 3559334.788 20582554.356593 12515579.963857 63336482.173764 40643733.372321 5697096.312 625581.6732 3204953.408 2412913.053 PG(18:2/0:0) 911127.5359 7414196.739 2211895.378 954996.5774 8081239.755 7322992.97 4173885.903 4318282.4 4749322.169 2386196.314 9234888.36 5523653.258 3358218.283 24665699.229363 11036257.594217 58508024.052450 13885474.879642 3938519.425 5926134.08 13477559.147196 9224773.074 Deuteroporphyrin IX 15708858.344818 4590504.028 3060011.994 23967224.170670 33115708.959153 10958073.082757 22589196.907786 22822379.045592 23885174.435692 28357254.914889 13224393.604474 24959873.614640 15890002.594428 1142945.958 12364172.107114 9120374.526 24311933.314034 48330475.875746 24822406.977480 26650633.391616 48833903.587661 PG(18:1/0:0) 10581210.944518 8724739.462 16534381.061136 10270978.994544 130350821.364189 52064183.753618 3631052.377 3733706.265 4787834.506 22069886.297660 227359225.084521 319781527.651317 78166965.761726 25748183.626834 8822956.853 5482524.591 145380216.234169 22044987.145687 3672921.521 80704947.989951 62927064.608662 LPG 18:1 19327673.386583 20422292.523245 42141675.208664 19382827.495476 806627345.364799 184629582.920541 7919272.05 8143194.63 9173224.204 102385661.200803 749127530.154526 294317214.537890 74774488.241434 53144421.864903 8103523.219 9762559.397 386767266.922773 52028533.878095 5847078.218 361883722.643772 69156419.372905 Carindone 63234520.516506 366598786.719344 189037293.765636 58755268.188013 45438482.249040 39464193.353127 62464018.255185 71065212.300763 54171839.630471 15266927.317437 59548008.957516 138522616.782880 15318280.064006 9599405.849 112213292.094363 47264576.004236 6407928.605 23653390.509339 12475397.210748 309656864.946771 32097517.238185 Glyuranolide 94345.85815 1073454.748 466739.1678 17911.33241 3275564.219 569794.7145 22951.67776 31428.69529 27393.20408 626968.523 11446250.745241 2389653.738 641497.6303 171754.1743 132309.8239 33335.43121 1162147.296 202636.8437 0 1509067.284 415471.0842 2-Stearoylglycerophosphoglycerol 1899836.571 13778243.248695 5623117.423 2415967.565 7518580.523 5961382.419 2607183.34 2972179.969 2612349.249 839918.8455 1509014.15 3391684.122 143590.0116 1536517.362 3152952.037 4980806.061 2348577.481 2260203.605 2031108.682 8873384.6 2242851.381 Sulfolithocholylglycine 3775503.616 5168304.741 6061328.57 29953132.850520 1986759.118 1631597.719 6677235.443 7506056.26 7452642.834 6523566.374 18737802.769155 16851423.612304 7348657.263 11103311.119376 6009890.274 16193406.074990 2663186.391 870860.7157 6285182.049 1388287.493 3546480.467 Sulfoglycolithocholate(2-) 31226259.852716 22044530.903624 2160051.839 42386739.050299 17811190.935599 35843791.449607 4743276.189 4771673.188 9158750.153 23765095.369913 44147458.904955 39665361.008399 37228432.310078 15869755.857194 37326285.023871 22404067.826373 13379956.941857 14234994.244917 14230026.702282 42749037.832724 13815622.235799 PE 21:5e 2746866.199 17237468.379582 7473227.685 8146139.403 2783686.144 9559011.06 4970214.132 5018105.028 4983160.223 5379054.563 2291035.806 9385073.963 5748259.501 3962003.623 8810456.492 7010922.24 3835387.839 3258838.2 6510449.76 13141885.037837 3462040.931 NCGC00380931-01_C26H42O10_ 7667493.756 6097976.03 6829651.319 25042666.628058 19798362.467598 21901889.358580 18983948.494224 12858706.658609 12736964.729161 14196347.517500 26294685.950534 33327941.935327 22008753.933148 8813642.949 22381375.079202 13576555.099889 7778860.47 8346067.25 8458152.629 26005998.800412 3413647.184 Cucurbitacin I 8507025.179 20678233.296491 20752541.234293 13597218.927118 25736687.002059 76380726.938935 30796081.563276 31491996.306672 30260714.293662 34156414.722937 17180469.889474 32135735.263366 24599560.353863 23802777.031179 40238525.212761 47143350.513237 35639285.600134 25808579.832394 49393387.808750 32995703.331713 6765888.416 Taurocholic acid 28361100.321422 20882541.541442 37814150.169395 107691084.159075 40725784.026850 117738409.074893 57459104.837165 59294719.401270 57457416.867206 80803926.301290 68087344.051426 140983722.038127 83263134.908811 42268711.262886 124194822.378828 12912720.596199 17661635.469741 17373553.824889 37686549.654472 61213106.237834 16548683.584966 taurohyocholic acid 257590375.435128 140114057.375833 323531364.709042 914156697.506488 435130968.316119 1568840051.159670 526921495.054552 526922055.540802 522137990.891195 495235398.382388 390120080.661209 1107546906.495560 456850938.615057 238916983.287866 572558813.781036 550082307.020764 371949541.224259 277175937.619078 339860913.259029 587337335.388645 188134873.622151 Taurohyocholate 176114321.397846 104651548.326541 181429107.509134 551602446.592203 233710347.829160 755597178.598659 280968058.109617 288792963.520248 281022195.979311 412163427.032277 307452919.870326 687709443.171246 424770822.637533 204101111.498430 586600808.161216 156652859.596500 98401580.645190 87777669.408165 170362582.966035 279096781.206571 87002843.009261 Cucurbitacin D 7362014.449 19482269.820802 32355840.447490 19107436.908656 27546626.589635 43252982.303847 40105697.462010 40105720.794434 40286806.285551 26498878.600247 31319770.454749 28158404.847084 60691562.277599 55429480.107756 75281725.030056 46930029.499136 89050001.172603 53096756.545965 55445678.601181 30500275.422233 17642996.741567 3-Hydroxylup-20(29)-ene-23,27,28-trioic acid 74688614.581784 73715809.402136 102296415.904221 237470081.893765 115989887.432916 166181690.245462 126842970.898549 124587814.844184 124583091.440145 104916977.015545 100508679.459258 76684958.690112 103885340.422555 85830161.432729 228066746.136265 146655212.752177 68189893.629046 84618602.004862 203346823.090508 140229038.797306 54129515.668342 Corchoroside B 5353889.97 3490606.703 2717859.234 3095082.472 2700804.29 46412406.333555 7180942.509 7236196.563 8319616.788 5910836.776 3220850.879 3837774.033 21920591.072345 6296016.868 12043882.661861 13788629.617186 9755664.365 6940092.88 7924732.735 14512959.863068 6510830.438 Ganolucidic acid C 48037250.203473 70470813.957842 38257755.597605 25228586.945116 62194110.201368 37685652.159011 44510620.547457 45726460.640354 45719155.956254 22844462.802333 55798203.878398 32096187.584209 43643510.731586 19058184.853987 33348873.069516 22449567.974914 45325985.593863 38054570.378675 97217020.382641 108647107.305757 66873673.173714 Corosin 17347252.347427 41201032.475750 45967441.929374 19832354.132614 45749482.084032 24665377.716425 25386113.984546 27382408.659408 25383159.874807 13001020.383198 27692888.251076 19671342.332652 26181115.880214 14224411.665131 20727146.905654 22718507.941512 37300936.815626 29358597.516136 33778352.372152 30879544.310555 15018782.800896 Glu-DCA 1645929.69 21902418.039297 8307792.131 4319808.122 3126539.46 3751220.956 14062159.981115 14314749.519964 14318361.409527 4381305.363 1462603.235 2490359.684 2675385.016 16696909.090875 15471926.907714 84686461.285792 22960087.208168 8819558.416 4535768.817 3282133.554 1366833.48 7,8-Dihydro-3b,6a-dihydroxy-alpha-ionol 9-[apiosyl-(1->6)-glucoside] 4390971.366 4553669.243 28868697.171285 8398480.469 26944890.445962 40364937.182998 32343816.670888 32323614.890401 30412011.515920 38391284.073852 76569001.596965 49166547.778371 59186746.427945 54071019.994668 47737364.832531 44904133.083145 4747432.269 5422024.966 24538547.459999 7967498.2 13482141.841741 PA(10:0/a-13:0) 404124.3721 5434924.436 1271732.073 687547.0442 4154170.698 2870324.261 5236279.231 5337278.536 5336959.668 5526918.322 1630373.54 6857791.476 1346756.076 23614280.769119 8552965.661 22846352.654208 10303988.141199 5658702.519 4943318.767 2901443.67 1103626.17 MGDG 14:0 266597.3625 2630170.755 4284897.767 1668436.893 1871514.834 2796868.551 5341262.666 5561680.21 5341535.865 11276030.819091 20328710.127131 13658688.740281 14613503.898296 15423800.366029 8319575.396 8618102.235 2228110.656 4840842.248 3250781.228 1725108.979 1716948.311 PG(19:1/0:0) 1762060.957 3053227.563 3536614.418 1851207.493 25416666.680600 10527794.482365 2669530.074 2847010.327 2842849.744 4109191.271 20626262.912669 12003170.818275 4784245.585 9207974.366 2503514.1 7729224.738 10076678.401229 3681366.494 4864657.282 2611654.84 1832241.343 LPG 19:1 4623319.313 14775725.641976 14933957.317054 6089920.968 30135493.653886 11221931.144590 8764747.437 8745515.755 7786937.19 6149081.498 76653877.092084 21127227.760701 8538542.45 19520262.556921 1529130.18 27002288.041254 13122811.126675 12216959.062023 16600015.571673 11589243.072443 10439999.300028 LysoPS(18:0/0:0) 1686096.006 1862057.005 2584005.708 1041545.894 9772910.36 13062635.189768 913955.2527 947975.9123 1250100.275 16449322.744292 6208709.669 31061743.380559 7467164.935 1217165.593 2114237.793 2811975.962 3098036.983 3731556.937 2079152.199 36813781.358581 56370212.523626 1-Stearoylglycerophosphoserine 728304.5391 2866605.229 4191047.569 272628.2517 5193046.042 2326785.367 3266174.85 3223417.227 2148208.172 3851464.681 5862095.411 4978162.218 3422616.348 33343663.605344 3627041.334 3515891.591 4904126.316 2866698.698 5808396.368 10852971.029580 2725295.391 L-a-Lysophosphatidylserine 1537581.878 2201347.233 2627372.768 3849728.243 13510728.080312 2663668.881 2133679.562 2553792.778 2550138.118 1338418.55 13117108.802235 6515546.962 2695876.696 5241259.903 4698993.027 2539782.613 5821629.329 1305947.963 2332690.359 3892940.747 2528696.508 LPC O-16:1 6196855.268 18914917.343026 8209310.013 1203110.897 136963270.506366 29545643.873060 21456733.063881 21456126.424875 21543030.595408 2600278.677 8847526.003 27825497.007471 8276057.878 53472207.258264 46833731.491513 21032493.935527 59493381.822186 10299758.013979 12562900.914031 43080148.156010 8852558.079 LPC 15:0 245918.7856 2647305.683 1649562.409 1295052.374 22808297.720223 11591688.753580 3703933.964 3705343.055 3545030.979 325563.9506 695370.584 1280176.947 668388.1811 5127552.09 4207422.009 2508908.421 3418642.905 1704839.714 2796192.59 1204341.546 720872.7273 LPC O-16:0 3922759.881 10235667.467265 2346054.631 318576.7689 10938192.262872 3689232.438 7235002.897 6915456.222 6939775.7 3766995.753 1893888.848 16888512.093401 4828187.59 30269798.473778 24861511.361357 8077729.325 20637935.392637 11193202.952823 6306764.295 1137361.445 1094528.101 Milbemycin A3 1272374.84 2725054.565 2954208.158 4068633.578 18070220.854644 14995082.763565 8256805.876 8387793.099 8256169.402 6171943.149 5733243.017 8758554.88 2569192.303 4514716.899 1436338.992 23114036.115665 8686631.903 10017883.844016 1640997.511 6992193.547 2013744.919 N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine 1017845.115 1407169.663 3635855.815 2584047.291 2015969.394 8353939.819 3218623.268 3278873.032 3278713.59 2670778.508 4294755.217 7071457.005 3422770.599 1519873.781 4518478.198 5247964.77 2727350.338 1777074.28 3835901.775 4131937.395 1687836.336 LPG 20:4 36882.29008 4785009.148 1835922.486 64922.22256 3279871.23 2135087.435 2021903.944 2042430.309 2021764.454 633866.1254 674229.7113 1233122.481 618477.9351 6807242.17 2907722.85 14292451.931053 5890298.052 1307586.09 1295244.74 588226.0093 578370.6841 5b-Cyprinol sulfate 16728042.264094 27259900.172599 54436407.949300 85448859.740834 71341506.866498 390969682.824543 66308139.055421 78833954.589388 66311652.714952 43291623.959354 25631576.610568 41803317.468262 71056230.673764 52910080.259645 63218014.894115 121882453.247997 37556844.782669 51272683.910635 60942587.738925 66945006.546474 49429384.254891 NCGC00168838-03_C30H46O5_(1R,2S,5aR,5bR,7aS,10R,12bR)-2-Hydroxy-10-isopropenyl-3,3,5a,5b,12b-pentamethyloctadecahydrodicyclopenta[a,i]phenanthrene-1,7a(1H)-dicarboxylic acid 2205234.668 2722791.299 981150.3416 5824509.868 12835250.119111 32419196.692500 5090512.562 4689412.287 5081137.047 4228801.199 8789211.989 3853391.99 4084348.061 948576.2077 13435777.121971 11334444.267382 5241127.38 3992532.355 1473737.819 3822882.738 3641831.632 2'-deoxyguanosine 0 3186335.395 2214972.107 206156.3502 0 35025.43166 1986550.11 1991507.571 2163630.057 1073600.85 450483.8752 194465.2902 536858.0418 9225291.757 5582796.486 9766717.286 4357093.603 4506600.44 1511203.181 1498277.364 119088.6646 3-Hydroxy-beta-ionol 3-[glucosyl-(1->6)-glucoside] 12623144.105707 6977046.555 15836418.886454 53850825.826853 9063186.066 17790757.317369 23281847.635232 23657481.627097 23281616.805711 39254987.599948 36918530.482853 34688684.352116 36793503.333167 30565605.689516 20476832.442815 37555512.714184 3722079.986 1396419.601 42262101.465153 13560248.029488 26573697.101483 7,8-Dihydrovomifoliol 9-[rhamnosyl-(1->6)-glucoside] 3732053.75 5202765.359 16552645.616362 41807925.491604 7944588.094 20607169.634201 18584711.754563 21979761.529516 22006601.958513 23469111.913287 30492714.535094 41854621.447849 2573794.989 13018171.559832 10965103.448387 59328484.694881 5615537.737 4173631.298 34414382.792050 14790303.946732 16949301.439799 Phe Ile Gln Lys 1949373.731 7353477.99 3205908.089 937797.7568 11038477.947121 13275301.156348 2755118.22 2761273.315 3056808.032 2824922.505 2951249.947 2288985.066 3957170.941 3780969.895 4821010.996 9745996.583 18982163.763474 16624308.013101 5103781.138 22271509.092186 2463579.528 Mozenavir 84061949.358132 44340921.046356 255952578.115461 288375244.299500 77716006.535935 196785984.929812 283151511.690892 306182036.873080 283060690.613440 314306604.182515 672329649.647084 443252611.595928 325803431.225765 227660830.994102 250513543.207175 1024182116.474310 69818878.074772 41319271.367794 350688741.881599 97396957.325615 74842906.515729 Glu-CA 937973.928 11353870.922533 4655455.772 2094818.938 926665.4793 3289402.701 7658307.372 7826736.666 7853553.065 1874041.135 211848.7026 4093924.865 4457635.944 5626676.857 4698494.859 35572798.394015 9844955.248 4237419.022 737413.888 1868684.224 973882.1555 MGDG 15:0 14348315.734799 11809179.111066 113911568.744631 8909607.916 27706339.363191 53717716.113062 62298290.595137 63796874.862476 62410960.688737 89846088.880247 192069672.632602 204831989.151010 109885472.539780 134119726.738565 51424243.165339 32643848.576380 9272834.131 4803821.021 75953898.030390 29379620.274621 44099996.487819 LPG 20:1 5847124.86 30524687.123853 31671758.024612 9856581.781 8606291.23 13623513.605199 12880247.408486 13277882.756633 13273764.396710 14372506.958820 19786229.949172 4894916.436 16194570.876636 45783582.806236 12676607.629414 24961538.067529 10186538.607796 9442097.377 25055965.687694 20465488.511758 12463001.148055 Cholylmethionine 1059527.057 21259685.959246 21344645.669742 63554774.777435 15980222.197171 143673551.718771 18115219.032681 18119154.417237 17451675.435890 38695134.052523 48116609.451114 35783651.170272 29540935.279746 58684768.489677 26136601.761727 4367665.436 2522731.026 718487.7301 22742556.942605 27958766.066456 11088175.390161 PG 4:0_15:0 3042127.727 5773044.012 4740433.168 10371428.475196 9114438.354 16998277.274684 9812499.513 9719258.057 9812445.691 8041174.772 18461717.211675 18495298.506148 12263457.596010 6184286.71 8050938.683 31131373.066699 20576150.380456 14264524.890656 12737618.685854 5739001.75 4611385.104 Cyclic ADP-ribose 79128.27654 53740.93152 42019.39561 0 15096.7249 0 3727884.656 4197214.854 4190336.138 3801315.1 2125368.113 2343338.009 1106341.45 28801603.844063 44805128.970995 366433.5059 609089.6741 1981797.963 79719.88155 403381.5256 0 PC 16:0e 135778.163 2388327.821 1573259.785 156793.0521 15308454.912664 10578820.325920 8459305.92 6210373.864 6580446.306 1401341.689 885881.5995 3160679.327 1336482.126 7177678.053 6171224.81 895329.4269 5101153.407 1731981.793 3751726.567 1767605.81 1498133.397 LPC 16:0 1849076.28 18944749.018289 16175329.096456 1853004.995 122851274.260545 85622649.331422 30153975.055726 30955461.107782 30938642.273534 14409502.294748 7344452.994 23317599.040296 9811757.235 66819208.690114 50440023.102363 42137161.530277 47489272.675113 18406851.546419 29884332.698413 12721570.451630 10754019.302866 AG-041R 12820085.738941 24192422.021339 63003706.461993 93302456.457052 46866441.013369 239031375.729421 59101538.379772 61005892.117511 59160690.137380 65543925.111245 28395172.424019 75931056.266862 62853893.860180 81681103.992435 148050581.039206 66537270.667482 50162886.213830 31585777.244373 53949014.627583 42753464.349794 39324369.700332 2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide 5573335.928 10728658.133667 24721738.907901 38068542.377692 19672549.673727 87000193.833913 29826595.503282 30229751.993586 30224546.148306 26702776.384976 13747610.836531 36411273.430608 27815375.698390 29289765.120904 52696898.257240 42893508.922411 27058861.019978 21475755.185958 28363385.768702 49388626.988116 17949867.021260 Asn Arg Gln Lys 153969.0161 337618.0906 864550.9611 1192298.096 645663.3142 2775533.828 1209414.936 1815920.713 1434171.456 950301.0795 534010.3833 1713064.474 2113725.509 3798295.795 2459263.085 1262303.699 1066193.31 977233.8802 1537964.093 820895.9287 566855.9328 N-[(3a,5b,7a,12a)-7,12-Dihydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]glycine 4163845.908 1440449.099 2890132.401 16392818.186724 1408456.987 9513697.258 8222801.92 8894737.808 8238059.853 11948203.389887 4690819.855 11737514.531960 3769745.705 1258510.672 27694626.001667 2943319.179 855100.5207 14110768.224622 8998872.972 9017294.113 7347693.319 Morellinol 0 478684.7461 33901.56407 14224.24837 194297.0544 451524.4037 345696.6159 561599.0965 556175.1208 0 0 0 0 7914650.192 571441.7274 4111568.674 6610254.326 807701.0423 810325.7901 0 0 Methyl pyropheophorbide-A 4218331.151 743403.7608 6926296.457 6179001.837 840191.7589 5364321.968 15867318.400026 16638651.910152 16636525.906384 16803811.077298 35083980.359940 33577156.442301 28737990.921956 10436077.871250 12094612.023255 40562694.971093 3691457.337 1123391.176 20744078.709665 4611963.055 7462846.672 MGDG 16:1 4128370.819 5239006.93 14204618.460711 30860030.217198 6992607.583 12679566.535109 13223014.915519 13566017.702324 13226416.804228 20725279.064524 34920247.534012 27711590.829280 23726987.983046 32021311.061817 17062175.202947 19568235.904864 3203663.332 2712143.522 28711128.133431 11411385.201061 16168896.350306 Lys Glu Phe Lys 4944261.419 14504152.315429 15269337.286892 14577677.325515 22940940.923205 23814361.804151 10331264.516334 10952555.266449 11170427.737372 7704863.48 14522639.909855 11527324.029143 7439195.895 11023789.292514 15825611.331820 9611418.333 20851117.407620 11042746.042363 13534671.393926 14865363.514860 4105456.47 Tyr Gln Leu Lys 1869220.046 12355590.281417 4381085.363 5591843.774 6098340.14 6541654.09 8583713.525 8883989.988 8884988.207 5112395.776 4321269.691 4617044.25 5827386.858 5045010.907 6313572.194 7014577.857 29246389.849523 34714075.446412 11874378.341527 12691202.562067 5162081.169 LPC O-18:2 534723.2714 2232360.159 1687757.215 125079.9667 42042449.013552 7989622.933 5284728.218 5562636.757 5562729.338 318646.4123 1102531.969 2925239.753 1015298.821 6893095.761 8340869.666 3941235.093 14404673.310509 1347591.534 2991399.139 268228.9176 521886.073 MGDG 16:0 2605820.995 3014398.046 34734636.772250 11861249.709246 6776209.103 14420951.981063 10568492.204332 5995655.053 10530887.922038 22508088.548937 22712117.607586 39116276.627864 22889992.605421 41661723.072675 14201392.323325 28100556.164541 4989149.476 3187690.557 19776701.923678 7001200.827 8092912.569 Triterpenoid 5509045.635 5246342.139 33223483.000269 11396404.513324 9745455.944 16372821.952015 31313201.325862 31977511.592247 31313996.488269 42813853.757243 69137352.889456 57856981.172266 48168377.286987 52695581.749681 31638544.455057 61615409.381779 9814985.781 4081755.897 46320270.822210 18312099.184140 15188889.901804 Lithocholate 3-O-glucuronide 1460818.647 7513078.99 3741091.183 4234673.809 4452355.336 2085267.222 3649109.926 4737858.36 4743065.773 3792077.146 2822058.003 2227861.322 6099479.594 4225357.66 2706576.826 5267416.893 8800162.187 9596797.465 5148224.933 4378134.16 4430484.066 Vignatic acid A 64261970.140355 144378513.016839 217212520.250786 399303083.376550 139527406.177933 215557351.930461 226099207.053742 228102577.843043 228120596.293795 227077249.761256 492340113.646996 253343449.769286 252554948.763073 95609353.355529 213346433.328339 470920632.302407 92655346.666182 90410595.427339 499704786.354587 186575706.464440 202982659.322150 Ganoderic acid Me 0 308279.2021 14758.96422 0 1716446.693 3184916.534 369645.9503 394767.8282 370178.1459 0 0 59390.98048 0 1413902.834 27421.28218 4905683.744 2502891.919 63883.00716 786142.4941 0 0 PE 23:5 7073372.62 5038559.053 14476481.302313 23962214.041339 11481853.706590 23266120.449594 31552305.765504 31554005.442860 30805245.494237 24199221.848405 76435714.287306 43165130.489224 43690987.911316 16486737.743708 25291818.509138 73199041.289026 7516637.333 4564055.595 50419562.867810 22103424.062761 33408476.792167 LPC 17:0 216550.1891 2015834.123 562144.1203 465431.7083 20754340.044386 8658889.508 5177250.454 5452425.578 5454422.792 1099109.282 11960663.362874 2993295.492 356757.7762 6937774.301 6463997.034 7481137.957 6496970.766 1632466.909 2985619.197 151313.2319 1188194.191 LPG 22:6 1169151.053 3005295.884 1188809.79 2818243.036 8522681.883 31883164.065950 5322590.646 5604214.763 5331015.887 1854431.699 1831211.846 8336945.414 2036470.032 13269375.404067 7515320.617 13298319.917303 9036009.243 3843662.939 5058827.564 3090374.198 2600890.872 Arg Leu Asn Arg 1297522.887 181119.3614 883952.3353 13581158.039644 2643727.196 32965450.656073 4024481.19 4028095.441 4271872.938 3300340.57 1916972.336 3701667.944 588942.7398 447126.3395 3785488.3 1183762.748 379736.071 668979.9481 815798.1725 10859911.111081 1794581.965 Asn Leu Arg Arg 1430335.615 407687.224 6495678.685 29991565.706368 2376118.1 20687421.410142 4102119.309 4107634.08 4186907.44 2864136.728 1614414.212 10078183.946607 3516093.388 4591894.967 2147492.682 6073599.594 212472.6309 0 2981510.078 6356416.585 2226220.831 LPI 15:0 247887.7503 715964.903 2244978.41 1322089.143 3042037.959 4023151.816 3398409.274 3398516.711 3508763.327 4113213.679 1609158.461 2470575.056 2800337.108 34452354.544478 4610081.398 9144894.631 2957966.309 4144995.198 5559082.814 1287249.149 967222.404 SL 16:0;O/15:0 88449.31667 8443.217421 85719.90396 337957.0855 2009.989773 480965.5404 19683.90791 51240.85571 16934.60304 22195.89835 64257.81776 648730.3954 6856.267413 288795.434 57451.42182 0 82939.61007 69642.01705 12604.26512 0 82287.18455 MGMG 18:2 689167.8018 5683995.841 3841878.678 121095.5077 2552569.66 1132097.866 3718286.887 3861378.395 3717342.133 2030988.65 818988.1497 5101389.999 2097458.492 11157927.094714 7582914.45 6566042.878 7562126.135 5651328.304 4172682.713 886122.6607 532620.2217 Apigenin 6-C-glucoside 8-C-arabinoside 17507433.601975 688084.5903 366041.0536 8797214.466 1563847.618 1546024.347 4728497.767 5242560.88 5245448.061 1663337.864 7216408.76 2594094.965 2252210.223 332113.5102 30442300.747093 0 326050.2104 328371.9347 661657.5384 3273920.758 1458112.508 LysoPC(18:2(9Z,12Z)/0:0) 4069487.306 19661640.394570 12306689.611695 3345906.283 32500993.071038 17517756.440202 22062322.079586 22613116.137732 22064600.094555 17479828.370620 14262086.465856 37998192.257606 11827602.930305 38996299.451166 73239248.471759 24241954.441228 28423906.022399 27533755.951126 23058720.321204 13827788.056019 8393820.978 LPC 18:2 3727406.85 21611433.659106 9393164.256 4131439.692 6423846.359 4778819.848 4936666.634 4960449.852 4960457.405 8481871.063 2030457.853 14584905.803332 2421382.514 12717905.233152 15205501.641717 8264147.939 6289153.106 5499379.84 10631211.389461 6001983.878 3830973.756 Mesoporphyrin IX 7397959.005 36447520.389353 39754365.651991 90230826.550977 20062993.355871 70161542.939139 184563091.657723 141079480.437541 228850877.555384 241741365.284166 666314496.072714 186200147.189691 248332716.725471 88006659.885017 175260307.948811 407123750.914213 71828954.887781 76809188.879057 94566618.082054 72685088.042372 44650247.283677 PG 4:0_17:1 817529.7041 587287.6672 440603.443 441237.3806 24017884.120877 3166082.496 80484.32108 81342.92465 61672.05866 13879478.761025 25058905.330069 11847566.908482 3835610.545 2167342.419 130088.0319 393760.4445 14454262.854521 706701.6993 105056.1811 1447785.93 304935.1853 PG 3:0_18:1 0 0 844588.5404 0 212590.2034 1156924.019 55904.36975 63390.80781 88581.07943 0 16145343.823340 6278551.97 4357418.218 474525.265 1140212.801 220577.358 78482.97719 763223.8472 43407.40248 0 0 MGDG 17:0 8328249.715 7547910.679 10195480.152396 10381006.485989 3083289.587 3245078.212 7430447.637 7647401.533 7705740.529 8066710.25 6424097.34 1286508.564 6313294.507 3150951.856 13227677.481766 6317798.742 6165027.289 5484889.171 9285077.776 10358058.948251 7099465.05 PE 24:6 2837740.248 12434136.312405 15486556.640325 30687975.646988 6128650.519 21100942.364836 43718174.117725 46181668.550574 46182752.771134 34890222.810324 258121878.543853 72108516.473652 136039513.113037 34966802.735641 69331975.584284 157473834.473255 30796401.350550 27620381.851592 34098629.065330 19891539.581769 4399724.879 LPC 18:1 1906114.238 35269499.846709 24142680.518664 1061701.973 95042264.643221 90944721.854568 37362357.620982 37430091.292938 38807708.463976 16654472.156096 20674863.926705 38780018.165724 18016144.271069 84539861.060326 96692418.477316 47495526.695596 51780691.685866 28984880.541987 42491862.624264 8175903.396 13053562.341343 His Arg Lys Glu 2721622.592 4709925.406 54665607.563318 20419797.497588 17465961.724873 26513298.970070 35440122.381954 36316259.485079 35721620.963704 63013266.632973 72543946.071799 89280902.197195 69125854.771107 64478857.271571 40022859.822928 50220390.229424 6712764.273 12632905.325268 52618257.833943 20516626.799181 25971222.236754 TG(10:0/8:0/a-13:0)[rac] 34290.18954 3967659.867 2131450.023 0 939031.6226 1511973.093 3981569.298 4101133.372 4100408.654 1763188.741 1022642.636 2461249.631 2315216.936 30062646.480235 6232225.735 12141282.998121 9668758.208 4517154.535 5895015.852 305173.7456 62441.34104 LPC 18:0 388278.9866 212511.0995 1206699.006 273084.5431 2225179.103 1401928.163 153354.3164 151860.0011 289382.4737 1133047.811 1696503.98 2532139.581 1127449.906 915762.8893 642622.1278 520689.1383 772760.4498 425796.119 511361.2281 10309139.597989 3262853.028 Ganoderic acid F 1367969.361 1860061.187 13512146.786312 16360813.278197 6627972.278 21665909.593197 13870005.815748 8813454.749 13884502.211638 16818283.338989 22368573.043353 10896190.458441 9307954.346 21103086.954260 21831535.470431 28229890.993120 5420985.065 1657051.478 25118035.045058 33170121.599548 11440065.259666 PI 15:0 5355178.805 6363945.102 12206101.094146 11919105.232950 1997289.989 4910242.483 10616556.628849 10466673.629693 10845907.768655 21759463.118138 15408307.010431 11011947.394914 16121203.378408 13842117.500147 28373923.471233 12086433.113218 6799269.516 6091829.434 11622426.228317 7614137.442 4903972.244 PI(16:0/0:0) 160300.5477 2365057.769 1586803.406 20784.16683 5924575.807 3955182.542 3610231.547 2855100.761 3641191.167 2986322.948 1864180.938 13827095.373730 1339195.403 21911986.861094 29837576.362079 6570184.706 10076645.131014 3193606.169 3482403.576 867511.8992 698123.4047 LysoPI(16:0/0:0) 94851.92999 1218508.852 774622.1197 0 5733903.135 2711911.505 2070950.281 2376504.38 2030013.916 1764051.195 720057.5889 4448324.265 1002985.209 18221323.494434 7596327.273 1392756.062 2285609.66 2155951.83 1629368.009 651531.1067 380242.817 N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide 191503.0001 86917.09753 274433.8667 1460791.876 602136.6361 10603886.336008 1075818.382 984345.009 984603.2522 890072.5381 369989.7263 10096194.834236 534145.4139 413647.4489 1380758.214 324360.6839 55226.25091 207497.2089 337778.8125 684547.7757 249051.9585 DG(18:4(6Z,9Z,12Z,15Z)/15:0/0:0) 0 1052110.758 132100.9749 0 258720.2748 479619.8237 706556.1426 618278.6518 707183.7096 0 0 17142.30158 0 6169740.666 668399.6664 5091264.689 3342395.835 679834.8149 1379936.211 0 0 SL 19:0;O/13:0 2776345.475 913655.261 733065.7223 11952044.541266 5043455.417 27555.63948 7503870.21 10633592.056332 14515990.289919 2539954.977 4537455.006 2242242.205 10928896.474097 8747896.553 1512070.518 2190665.149 3938509.407 31409625.524204 2471799.545 4927393.699 1355786.401 SL 15:0;O/17:0 2717850.13 2600928.757 19751882.110611 8131768.301 3818054.625 458904.6027 9082003.871 11543495.809884 16114265.762656 3481363.568 3975398.828 2804917.689 19709708.701921 52966872.661145 1995428.499 14977093.920954 13048074.218395 30958642.875460 5530040.652 4339985.062 7550706.039 SL 18:0;O/14:0 3182366.695 3653095.932 77964232.864022 7039897.779 5160535.766 1474549.008 15459737.933375 19511262.643783 22508789.776463 3868566.725 4337629.718 2892316.679 27824721.463005 29608184.684852 1538583.493 18976900.041621 12087939.580798 29030131.976342 9069919.859 4332764.723 15138998.075844 DG(18:3(9Z,12Z,15Z)/15:0/0:0) 483688.5257 942121.9368 5551571.586 836940.2888 417782.4264 798526.3026 1318663.177 1774030.176 1629438.788 359616.6124 877263.7773 1039734.843 2065959.974 3233403.148 861870.9852 6221747.12 2367290.95 1200960.724 1834580.325 443588.4189 4987256.652 Asparagoside A 135255.7595 9041124.048 1375760.057 298127.8312 2934917.499 3336594.51 853316.4912 854172.9348 683764.0883 162632.6918 0 1475626.32 0 9629911.344 824051.4192 4578758.359 6080470.441 1765508.059 670755.5523 2170896.042 266943.2466 Cer 18:1;2O/16:0 4570209.656 4285929.147 15851637.408452 5075944.143 1449327.983 181846.7595 3656309.898 9361562.977 8923752.011 382156.5262 1024946.513 2137603.757 252597.7119 755565.5712 4934613.051 913486.2989 324299.6326 5110464.319 329974.6187 7244614.262 3461017.359 Cer 17:0;2O/16:0;(3OH) 403982.32 18632.29694 1840425.698 339779.3776 28395662.829815 3114269.397 0 1117430.468 1108940.119 3420210.26 16727895.372054 7844122.801 3123502.029 6922237.545 17596.62819 656561.4236 2932294.859 1915195.729 519163.7779 2403792.622 3386292.674 Cer-BDS d32:0 604857.7829 0 1922859.853 356836.6042 27010412.232223 3408915.736 0 737150.8954 746838.8711 3203360.556 20925108.724909 9291958.856 3844126.979 3824418.407 0 422743.5512 3167031.396 1804101.856 441687.4106 2869856.718 4908849.745 PC 20:4e 244343.9513 2381480.828 2980618.029 476898.4341 9084728.974 6852923.636 1956931.613 1932333.895 1932640.052 258052.3173 247122.5279 614297.6411 353287.946 3005402.732 1507142.988 2160587.052 3377221.696 1596185.808 1082411.23 375525.9106 758885.7037 SL 23:0;O/10:0 2203888.584 10275124.480036 2655582.462 8797317.623 4855858.284 3297609.776 12133137.297483 11959947.419401 1666670.337 4366054.026 1609513.844 2263756.695 5820534.729 23464583.952816 4168417.95 7341217.134 4442122.753 357686.2585 16245909.097863 8170244.007 1286150.405 SL 15:0;O/18:0 3020750.03 7121924.682 4087123.927 14341172.866048 17254367.262856 6233923.244 14251160.451008 13940244.331373 5218788.393 5435144.004 2672070.089 3243077.937 8286673.438 22520678.166418 5933302.9 10577984.301851 0 0 23759299.880563 9776500.314 1442622.627 Urobilin 3497021.673 4496890.175 4883339.841 17780130.815758 15989549.929776 28393118.993216 6044730.054 6171274.649 6172113.37 5832004.393 2711368.018 11465277.465239 3344377.91 3248433.42 5006269.5 3217538.524 2982236.56 2401589.773 8261871.618 7254934.414 4839884.05 Mesobilirubinogen 3971278.946 5843935.651 5222336.517 6157339.799 25299743.778751 51973934.014036 8203171.333 8886756.41 8891539.986 3345415.297 2003702.721 4562119.956 3126017.236 4032485.58 2601105.69 5728591.711 8671353.882 8517616.134 15584142.227779 12943045.832334 9377605.996 PA(18:1(12Z)-2OH(9,10)/8:0) 2258206.354 39838496.359530 8825518.933 1390254.207 0 255110.4209 825319.7785 861906.4587 0 29218.2344 54981.3413 7400819.121 0 0 340981.9019 108360.608 758695.0433 327442.5874 31467.80533 9771831.718 519827.8552 Trp-CA 1876282.855 1568971.824 1121501.49 11782140.556914 4500665.278 14276593.127029 4226382.111 4397856.198 4228294.642 2493306.86 2596235.469 3475726.702 1665574.937 1590604.04 1564236.578 4712199.884 4233962.472 7712933.25 8322424.817 2261900.952 2225069.384 LysoPI(18:2(9Z,12Z)/0:0) 2103784.265 4989515.637 18025847.008880 2861851.856 5185983.923 3597411.433 6260707.505 6659578.845 6657196.096 4209281.206 3444268.344 8127347.035 4198007.853 17444777.103434 16511838.206978 6741400.558 6695357.325 8817834.607 10930088.428023 4409265.33 1725211.783 LPI 18:2 379539.0052 128261.0685 5210933.866 342046.5543 824615.5228 265465.4615 781112.6055 781537.1838 863350.9705 1161708.323 405532.2788 1310885.603 328728.7873 1883565.281 2845613.057 363103.9513 740556.8733 1580178.121 3156459.613 379299.5366 148653.9001 Asparagoside B 43820.22012 3197163.145 690016.8955 0 560046.0735 1287178.767 1875779.552 1968277.025 1963868.116 301393.3043 138251.9783 2387872.907 307321.7294 8107921.109 2185482.914 6902141.149 7121236.94 2669634.519 4628001.38 44629.03748 529539.1102 Revefenacin 59661947.982476 62199919.679413 77322053.921739 99083890.149684 16722371.050829 15955313.442780 57258751.317862 58661058.244950 58672979.932520 145305310.412882 97466823.463565 59880595.681999 76740375.937128 48555939.559495 99328592.131193 61779934.421305 40653718.801386 45247489.434510 66270403.733706 23932049.629792 33510411.229418 Cer-AS d34:1 160729.0509 13531.25393 220861.7133 4881.171144 949481.3936 179858.6369 13287.20507 33542.66016 61491.06609 770648.5627 715777.46 775444.6791 896217.746 459788.3058 37593.42569 29336.11421 118787.1764 224755.4275 0 2460844.004 1232746.659 Torvoside G 196302.7611 1010294.72 259090.2509 172060.1743 1794956.878 1326805.354 902764.3376 990125.1814 831059.938 298858.7686 255113.5966 2138724.567 377729.2998 1825307.309 2900026.568 1437663.102 3174346.145 1483097.356 3177129.477 301463.5969 452937.4537 DG(PGE2/0:0/12:0) 2897808.986 3912846.165 3705137.932 432180.0014 10307092.490408 14296926.516699 9192525.483 8806423.74 9240540.433 8983221.582 280788.2673 10016192.298422 2012717.991 23434345.886003 7615248.944 21274903.612723 19763399.984053 17368623.135080 16110510.490852 152426.9944 4217939.557 Hexosyl LPE 16:0 5286297.122 42044315.994709 30222732.463294 1361903.712 43124981.486072 38313842.678398 65111448.929375 66711568.616198 66740405.524189 47846803.677267 12695735.909487 55186912.703580 13889428.687056 333197404.740432 88364263.141793 388339560.923819 198678415.844034 107604668.004781 89446118.280022 10028412.697242 14444009.005080 Cer 18:0;2O/17:0;(3OH) 184089.277 20265.71181 430783.8317 20947.40081 1039091.809 327713.3469 6991.434608 10063.79414 71414.65488 562185.4792 1877712.132 1137929.681 381035.3571 125442.2516 10973.2564 57376.84047 223869.256 81464.74052 8426.189818 371819.2361 619271.7627 SL 18:0;O/16:1;O 1099895.791 899274.3667 2974609.227 643764.5915 1684230.069 968649.3025 1733381.374 2295173.749 1967161.579 643136.8376 669833.3333 829281.0896 1583513.769 3904860.473 25280.37363 5095616.65 1471748.317 1190886.936 3577112.223 1543221.791 3182718.688 Cer-AP t34:0 2685597.99 1616451.609 5058954.702 1388558.048 8412262.972 1314252.239 2011595.568 3823801.654 2456429.494 5918367.792 3933458.999 7913062.979 2933526.682 6792658.193 196176.2156 6023904.96 1869725.877 3010088.146 6375414.936 12286182.318791 1154793.189 3-O-(beta-D-Glucopyranosyl)-soyasapogenol B 1405144.192 2699664.283 2030926.082 12503.80837 4835461.65 6942333.926 5339593.964 4876402.512 4855891.83 4238528.659 103104.2936 4913876.331 892831.1127 14453309.020941 4104101.942 10927363.160904 10813429.481856 10200366.315466 7291942.335 98998.84922 1835124.84 Bafilomycin A1 1016730.374 3770591.111 910246.3679 1203608.597 9416742.809 11832956.904101 4278462.835 4765264.367 4770034.462 753666.2717 1043064.64 9980163.481 1642839.143 7895572.849 17632686.514397 5732006.738 5164668.023 1794704.349 12102077.882807 1577742.27 1593259.957 DG(13:0/0:0/PGE2) 1824537.625 965387.7131 648308.7403 0 1986576.487 2944421.122 1562044.229 1581488.464 1941914.934 1519047.657 22412.63977 1337645.6 144071.892 3325040.136 2248657.395 2876048.344 2452362.712 3123164.676 4907426.409 11717.39168 843621.7297 DG(PGE2/0:0/13:0) 16078865.014168 17104363.048470 16763798.447622 1890012.638 32166753.295393 46539109.970830 31675835.436750 31201460.491354 31209456.746119 22645877.600906 1413071.115 29201881.240964 4809968.781 46282632.536379 26887732.689858 37966825.148174 38559683.654757 65872693.886800 39996731.624248 2663904.783 13745701.930877 3-GluA Soyasapogenol B 27323223.754190 7565476.833 2185706.293 5450951.878 8357123.569 1339122.713 4743458.878 4836276.888 4836208.616 839376.1783 1851721.173 1119654.705 656437.8986 2933695.454 2724945.262 3422281.809 5382514.08 6657045.016 6340213.896 9486573.767 9758573.338 NAGlySer 15:0/16:0 331009.2117 0 812098.1707 16897.50965 6816630.115 1016122.579 96281.90894 115015.9154 206218.7694 1081635.051 3577729.694 4602522.389 1656946.797 657204.0676 9189.353855 529677.5005 2533390.949 101164.3083 0 791833.1503 1044309.595 SM(d18:1/12:0) 2706092.527 4877331.601 9042852.585 7142763.619 2464829.668 12095044.861773 5060816.003 5394086.894 5084141.514 9040197.277 7554916.144 4279051.265 10632756.016885 4171688.137 10912507.927073 2731034.119 3076267.917 3164300.699 10733305.341995 3778390.793 2542434.343 DG(i-19:0/0:0/20:5(6E,8Z,11Z,14Z,17Z)-OH(5)) 13041.53389 1770448.264 611418.4352 0 53642.45154 36972.03046 1141279.641 1083374.464 1127270.707 211941.7949 183906.4137 151868.073 90496.28959 4105873.192 869691.5306 12298642.204213 2646677.787 578322.0446 1045964.743 0 22245.24821 SHexCer 14:3;2O/12:1;O 904571.126 1089196.201 2828812.055 3025615.211 341882.6945 87088.07431 3104162.588 3178435.828 3178046.037 7407649.228 6960097.112 7061756.177 6716332.068 2244018.792 5891778.565 375824.8375 574670.8813 521685.8106 3595694.71 3697797.775 5067010.998 SM(d18:1/17:0) 7386032.054 58125808.756967 20533631.824508 22530767.619478 729730.5239 72550.42807 9137393.018 7415781.399 7256320.816 219826.8005 1623702.915 7241685.712 279139.3803 0 7467732.178 418543.5089 293464.0791 912969.4598 136543.2285 13348492.102395 6317707.404 Soyasapogenol B base + O-HexA-Pen 13474515.110579 2822016.825 751145.1485 3143191.024 3087750.924 0 2088064.498 2266613.986 2269283.77 718919.9918 1785155.058 1099520.366 1730732.195 1968606.016 1453430.972 130649.1737 1628337.25 1475882.07 3744951.322 5300056.029 4824325.735 HexCer-AP t34:0 3049784.816 3974205.843 2465230.645 69969.47014 25474625.291736 20250172.741414 12600638.020654 12598619.243766 11134200.462088 8125140.155 144179.645 22685930.218051 1545836.932 28039987.618417 11500561.582894 27368147.329820 32599509.146193 27199546.521420 5354207.618 331936.875 2395690.926 Hyodeoxycholic acid 3204247.055 42859311.583035 344993.0987 27491044.334043 143549479.760447 48093669.283749 46502842.968690 47450912.042275 47451828.305590 14633698.355250 3771923.253 12318170.994505 4586790.742 54329482.735344 23380328.722368 63081931.420487 28537446.268718 60437668.376438 270316304.091631 89424628.902037 10649599.973439 alpha-Hederin 22010586.403816 3776023.667 1178115.571 6513179.933 5337357.639 1433841.031 3991660.05 4070774.563 3992970.904 1496011.997 4537698.605 2863079.861 3134974.418 4088855.324 3235491.818 1022389.981 2724861.176 2156149.591 5370573.435 7614354.774 7323445.607 Bile acid 318115873.669736 1465124402.937130 1190123445.796430 1072746673.871840 969029386.187362 4101622855.525780 1231952064.444060 1258853427.152250 1244079073.267410 968087914.048876 341298065.417384 1151905571.071420 505738164.158836 1933077363.336440 1377890873.580140 2318515544.305090 1444147655.855240 1154948141.802150 762692739.702402 1145687652.212910 635125386.131871 PC 15:0_21:2 32707305.598277 12258262.226878 10600303.411242 4068819.892 2144757.886 1483373.966 5128955.504 5335389.4 1228324.415 21898726.210665 13306772.441754 7525595.731 4609280.548 6408473.596 2202654.78 9645818.922 10874857.597687 5236767.21 941983.2437 1524737.962 2056718.589 PC 17:0_18:2 7328267.408 11273972.091676 12219394.558224 8403481.727 3755785.97 3268188.318 6581996.138 7472939.964 2126232.498 4480917.707 8037287.584 9760750.761 8718370.842 4318829.353 2298849.07 3667281.148 9408405.762 9306888.98 5215786.632 3822386.994 4015953.471 PC 12:0_24:2 7057295.735 7465873.986 4623725.388 4485276.152 1862570.281 1320856.5 3954434.809 4845868.387 1683103.978 17245624.279084 6844486.765 7845522.297 4041522.86 1829307.577 1499318.963 4381660.965 8163150.368 4273408.484 3179642.59 1750569.38 1586934.17 PC 35:2 14997821.946553 7115973.607 6525160.453 6647248.406 4228426.907 3892612.81 6150848.68 4660331.948 2827259.687 9623187.375 7569811.555 6922827.16 5930672.716 4117938.306 3500593.186 6346366.005 5220216.12 8967852.582 5204533.988 3544065.316 4611145.99 PC 17:0_19:2 4976817.169 7129185.516 3943112.505 3834770.974 4895799.906 1394738.231 3203705.694 4381525.465 737588.7794 9189913.636 3400518.754 6787752.658 4294414.641 2629130.427 1301207.566 4016850.154 6099989.898 6016220.44 2902869.747 1426470.814 1851658.651 PI(16:0/18:0) 17284142.067072 19007005.099079 12134926.016277 17795735.241717 18838570.488070 10500386.197707 11473278.589465 13713497.471509 11582165.348235 13824447.179288 4416345.984 12552817.456526 6099482.331 15693114.423032 6212186.261 6474068.427 9891831.188 19755156.513065 5482476.944 9120890.399 10291518.584602 PC 16:0_20:3;O 521063.7305 1796995.338 419538.9246 55997.65103 1617640.824 4878553.581 2805724.839 2843783.245 2806345.711 1580636.341 54671.77817 3188079.524 153022.2697 18492594.904243 5290193.209 13784582.271016 5364414.098 3135385.48 3633345.542 146208.5808 80385.38136 PI(18:1(9Z)/20:3(8Z,11Z,14Z)) 35381870.126302 30906935.719897 31541345.711591 29836839.211272 15994922.612179 12947688.710671 23650664.432500 23626467.756581 17369774.963455 31858097.182759 32555117.236784 32057484.775013 22394494.403746 21684993.215037 14621336.255331 31237008.838152 30436880.896953 31918448.303441 28875439.604622 17276154.244854 14023560.150764 PI(20:3(8Z,11Z,14Z)/18:1(11Z)) 26794643.927942 26781761.716809 30200745.974851 30581462.319566 24712009.645852 24420515.048234 29191482.963211 26795920.807734 24239937.316279 20894751.887164 23941435.355359 28410552.434659 34116477.266672 25470778.835086 27112299.023184 24573867.262924 22377008.224340 27503009.849246 25434659.524678 44435758.877108 24317259.208665 PI 38:4 15087047.871809 13985316.628849 14510603.761614 15330752.417165 9428775.792 8308109.662 12218185.468252 12418231.484913 7821180.984 14465813.411744 12906219.714315 14575896.601256 14133291.990410 12663379.653467 8564129.126 12297406.099405 13888897.466269 13999705.127182 10873603.348708 9829032.538 7326029.223 PG(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/a-21:0) 33705293.426592 31918451.649318 27522497.581766 24320928.142451 14839795.013870 12788387.771228 24919651.205919 24551901.442240 17682507.604706 48005082.708383 34734328.333794 45236310.436412 20512327.134495 22190269.471890 14445018.614410 40170570.242575 49847980.759587 34792314.059727 23198464.280161 13973694.125619 11136399.573211 (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid 31781954.030235 6393296.284 2540950.983 13014577.472370 10242966.982644 9281929.562 6022690.325 6640818.201 6626919.273 1939809.549 7817519.565 4681230.556 3311550.156 2739825.615 6785445.961 501274.2936 2977444.59 2894256.888 5509162.514 12519755.844836 7905349.479 Soyasaponin Bb 9931040.54 1324158.581 1534813.218 793549.4512 1485924.635 0 230638.1252 407658.2734 402960.1139 0 1190974.655 751680.2615 283068.1901 320905.007 657955.1273 373121.329 128504.5072 124105.7643 1497131.023 968586.214 1376002.899 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention time (min) m/z (MS2, Da) Pubchem CID KEGG ID Glycolic acid 0.86 75.0075 757|3460 C00160|C03547 2-Butyne-1,4-diol 2.50 85.0283 8066 C02497 Alanine 1.04 88.0392 5950|71080|602 C00041|C00133|C01401 L-Alanine 0.82 88.0388 5950|71080|602|3343 C00041|C00133|C01401 3-Hydroxypropanoic acid 1.52 89.0232 68152|4258 C01013 Succinic acid semialdehyde 1.72 101.0229 1112 C00232 succinate semialdehyde 1.77 101.0229 1112 C00232 Hydroxypyruvic acid 1.08 103.0023 964 C00168 3-Hydroxybutanoic Acid 1.71 103.0386 92135 C01089 3-Hydroxybutyric acid 1.70 103.0386 92135|441 C01089 L-Serine 0.77 104.0338 5951|617|3365 C00065 Glycerate 1.02 105.0179 752|439194|3557 C00258 Glyceric acid 0.92 105.0180 439194|3557|752 C00258 N-Acetylglycine 0.87 116.0342 10972 L-Valine 0.87 116.0703 6287|3483 C00183|C16436 L-Norvaline 2.12 116.0710 65098|4949 Methylmalonate 1.43 117.0179 487|5245 C02170 Erythronolactone 1.15 117.0182 5325915 beta-Hydroxyisovaleric acid 1.91 117.0543 69362 3-Hydroxyvaleric acid 2.44 117.0545 107802 L-allo-Threonine 0.81 118.0500 99289|205 C05519 4-Vinylphenol 3.09 119.0491 62453 C05627 Benzoic acid 13.76 121.0281 243|3480 C00539|C00180 2-Hydroxybenzaldehyde 14.24 121.0284 6998 C06202 4-Hydroxybenzaldehyde 8.06 121.0281 126 C00633 Benzoate 7.56 121.0281 243|3480 C00539 2-Hydroxy-4-imino-2,5-cyclohexadienone 1.70 122.0242 4-Methylcatechol 2.17 123.0437 9958 C06730 Taurine 0.69 124.0063 1123|3544 C00245 Thymine 1.59 125.0350 1135|3478 C00178 I(-) 0.93 126.9045 24841 C05590 Dihydro-4,4-dimethyl-2,3-furandione 1.95 127.0390 39 C01125 5-Oxo-D-Proline 0.99 128.0339 499|439685|7405 C01879 Pyrroline hydroxycarboxylic acid 1.27 128.0348 1059 C04281 Methylene dithiocyanate 0.71 128.9587 22772 2-Hydroxyglutarate 0.88 129.0188 43 C02630 Mesaconic acid 0.89 129.0188 638129|874|4868 C01732 Ethyl acetoacetate 1.76 129.0552 8868 C03500 4-Methyl-2-Oxo-Pentanoic Acid 2.43 129.0550 70 C00233 (4S,6S)-3,4,5,6-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-one 2.73 129.0552 241025 2-Methyl-3-ketovaleric acid 2.41 129.0552 189028 Trans-4-Hydroxyproline 1.01 130.0500 5810 C01157 N-Acetyl-L-alanine 1.38 130.0500 88064 L-beta-Homovaline 2.67 130.0868 2761558 Alanine betaine 1.94 130.0868 78265175 D-Leucine 1.77 130.0868 439524 C01570 N-methylvaline 1.39 130.0861 444080|4378 D-Ribose 2.11 131.0337 5779|5311110 C00121 2-Hydroxy-4-oxopentanoic acid 1.69 131.0344 10103208 Glutarate 1.25 131.0340 743|3772 C00489 Ethyl 3-hydroxybutyrate 2.89 131.0708 62572 C03499 D-Leucic acid 3.36 131.0708 439960|6128 C03264 D-Aspartate 0.82 132.0290 424|83887 C00402 Malic acid 1.41 133.0129 525|222656|92824 C00149|C00497 (S)-MALATE 1.06 133.0129 222656|3449 C00149 D-(+)-Malic acid 0.78 133.0137 92824|3780 C00497 Adenine 0.33 134.0462 190|3447 C00147 Erythronic acid 0.82 135.0293 2781043 Threonic acid 1.61 135.0300 5460407 C01620 2,3,4-Trihydroxybutanoic acid 1.15 135.0299 439535 C01620 Sesamol 3.74 137.0239 68289 C10832 3-Hydroxybenzoic acid 2.66 137.0239 7420|3866 C00587 Urocanic acid 1.15 137.0345 736715|1178|4043 C00785 2-Acetyl-3,5-dimethylfuran 2.39 137.0603 579675 4-Nitrophenol 1.55 138.0190 980 C00870 3-Hydroxypicolinic acid 2.51 138.0191 13401 C18620 4,5-Dimethyl-2-(1-methylethyl)oxazole 3.30 138.0919 29644 Methylimidazoleacetic acid 0.85 139.0508 75810 C05828 Maleic acid homopolymer 1.80 143.0344 3032309 C00922 Hydroxycyclohexane-carboxylic Acid 3.21 143.0708 151138 4-Hydroxycyclohexanecarboxylic acid 3.58 143.0710 151138 Methyl (R)-3-methyl-2-oxopentanoate 3.62 143.0708 545106 2-Hydroxyquinoline 2.99 144.0450 6038 4-Acetamidobutyric acid 1.82 144.0656 18189 C02946 3-oxo-5S-amino-hexanoic acid 1.93 144.0661 440077 C03656 Oxoglutaric acid 3.19 145.0137 51 C00026 alpha-Ketoglutaric acid 1.51 145.0130 51 C00026 3-Oxoglutaric acid 2.50 145.0137 68328 A-Ketoglutaric acid 1.84 145.0140 51|3328 C00026 Oxoglutarate 1.73 145.0140 51|na C00026 3-Methylglutaric acid 2.64 145.0500 12284|104328554 Ethyl 2-hydroxyisovalerate 3.51 145.0865 520125 Indole-5,6-quinone 2.21 146.0242 440728 C05579 1H-Indole-2,3-dione 2.21 146.0242 7054|13311 C11129 O-Acetyl-L-serine 1.07 146.0446 99478 C00979 N-Methyl-D-aspartic acid 0.84 146.0453 22880|4376 C12269 1-(2-Furanylmethyl)-1H-pyrrole 3.00 146.0606 15037 (S)-(+)-Citramailc acid 1.29 147.0290 441696 D-Ribonolactone 1.01 147.0293 219575|111064 C02674 Citramalic acid 0.98 147.0287 1081|439766 C00815 Cinnamic acid 3.19 147.0442 5372954|444539|8784 C10438 Glycerol 1-propanoate 1.90 147.0657 117335 Mevalonic acid 1.62 147.0657 439230|449 C02104|C00418 D-Ribulose 1.13 149.0450 151261|12358756|3603|79021 C00309 RIBOSE 0.81 149.0447 5779|10975657|993|na C00121 Methyl phenylacetate 3.34 149.0603 7559 Guanine 1.10 150.0409 764|135398634|3541 C00242 Leukoaminochrome 1.89 150.0555 147311 C17756 2'-Hydroxyacetanilide 2.69 150.0555 11972 6,8-Dihydroxypurine 1.51 151.0256 83252 Xanthine 1.16 151.0250 Mandelic acid 2.83 151.0391 439616|1292 C01984 4-Methoxy-Benzoic acid 2.37 151.0392 7478|5529 C02519 p-Hydroxyphenylacetic acid 2.78 151.0395 127|3915 C00642 3-Amino-5-hydroxybenzoic acid 2.70 152.0350 127115 C12107 4-Methyl-2-nitrophenol 1.99 152.0350 8391 3-Amino-4-hydroxybenzoic acid 2.58 152.0341 65083 C12115 Gentisic acid 2.59 153.0190 3469|3901 C00628 2,3-Dihydroxybenzoic Acid 3.05 153.0190 19 C00196 3,4-Dihydroxybenzoic acid 2.17 153.0181 72 C00230 D-Histidine 3.54 154.0617 C00768 Orotic acid 1.12 155.0089 967 C00295 Ascladiol 1.76 155.0344 131750886 2-amino-muconic acid 0.91 156.0297 5280499|5459864 C02220 2-Isopropylmaleate 2.82 157.0501 5280533 C02631 Succinylacetone 2.84 157.0501 5312 L-2-Amino-4-methylenepentanedioic acid 0.86 158.0453 96407 C00651 Calystegin A3 2.84 158.0817 4486820 3-Dehydrocarnitine 1.98 158.0817 6991982 C02636 N-Acetyl-L-aaline 2.38 158.0817 66789 6-Methylcoumarin 2.47 159.0446 7092 3,3-Dimethylglutaric acid 2.91 159.0660 20984 3-Hydroxyoctanoic acid 3.88 159.1021 11367166 Ethyl (±)-3-hydroxyhexanoate 3.86 159.1021 61293 4,6-Dihydroxyquinoline 2.53 160.0399 440738 C05639 Indole-3-carboxylic acid 2.82 160.0400 69867 C19837 2,4-Quinolinediol 2.91 160.0400 6864 C16716 2,8-Quinolinediol 1.89 160.0399 97250 C06342 Aminoadipic acid 1.22 160.0610 92136|469 C00956 N-Methyl-L-glutamic acid 1.40 160.0610 439377|268779|4288 C01046 2-Aminoadipic acid 0.90 160.0610 469 2-Hydroxyadipic acid 9.28 161.0450 193530 C02360 L-Sorbose 0.78 161.0444 441484|439192 C08356 1,6-Anhydro-beta-D-Glucopyranose 1.66 161.0455 2724705 Meglutol 2.06 161.0455 1662 C03761 Dimethicone 2.28 161.0818 24764 N-Acetylcysteine 4.92 162.0221 12035 C06809 3-Methyldioxyindole 3.03 162.0555 151066 C05834 4-(3-Pyridyl)-3-butenoic acid 2.44 162.0555 5478892 Phenylpyruvic acid 3.47 163.0395 997 C00166 Coumarinic acid 3.08 163.0395 5280841 C05838 Ethyl 2-aminobenzoate 1.88 164.0712 6877 1,3-Benzenedicarboxylic acid 2.70 165.0190 8496|23461093 Ribonic acid 0.78 165.0399 5460677 C01685 L-(-)-3-Phenyllactic acid 3.15 165.0550 643327|444718 C05607 3,5-Dimethoxybenzaldehyde 3.94 165.0552 81747 N-Acetyltaurine 1.14 166.0174 Homogentisate 2.55 167.0340 780|3825 C00544 L-2,3-Dihydrodipicolinate 2.60 168.0297 17 C03340 Gallic acid 2.62 169.0140 370 C01424 N-Acetyl-L-glutamic acid 1.25 170.0453 70914 C00624 Tetrahydrodipicolinate 2.02 170.0453 440179 C03972 3-Dehydroshikimic acid 2.04 171.0299 439774|4635868 C02637 1,4-Cyclohexanedicarboxylic acid 3.25 171.0663 14106 (2Z)-oct-2-enedioic acid 3.32 171.0663 5354607 N-Acetyl-L-glutamate 5-semialdehyde 1.08 172.0610 192878 C01250 N-Acetyl-L-leucine 2.93 172.0970 70912|5673 C02710 Dimethyl adipate 1.26 173.0814 12329 C14570 Diethyl succinate 1.89 173.0814 31249 Ethylene glycol diglycidyl ether 1.94 173.0819 16683 Suberic acid 3.10 173.0810 10457|10476 C08278 N-Acetyl-L-aspartic acid 1.15 174.0402 65065 C01042 indole-3-glycol aldehyde 3.22 174.0560 439951 C03230 hydroxyvalerylglycine 1.71 174.0766 79198664 Citrulline 0.90 174.0880 9750|3621 C00327 1,2,3-Propanetricarboxylic acid 1.38 175.0248 14925 C19806 2,3-Dimethyl-3-hydroxyglutaric acid 2.26 175.0612 21252268 3-Isopropylmalic acid 2.27 175.0612 5462261 C04411 Isopropylmalic acid 2.39 175.0599 77 Metaldehyde 2.85 175.0976 61021 C18744 4-Acetyl-2(3H)-benzoxazolone 3.64 176.0353 9989779 N-Formylmethionine 2.30 176.0387 911|439750|6995182 C03145 Benzoxazine-6-carboxylic acid 2.04 176.0353 21624997 N-Formyl-L-methionine 2.28 176.0387 439750|6995182|911|6033 C03145 D-Gulonic Acid Gama-Lactone 1.20 177.0400 6857417 Gluconolactone 0.95 177.0400 7027|1549082 C00198 2-Keto-3-deoxy-D-gluconic acid 1.66 177.0404 194024 C01216 trans-Caffeic acid 2.72 179.0350 2518|689043|1549111 C01481 Caffeic acid 2.05 179.0340 1549111|689043|2518|4652 C01481 5-Methylthioribose 1.95 179.0378 439904 C03089 D-Galactose 0.75 179.0560 439357|6036 C00984 Coniferyl alcohol 3.65 179.0708 1549095 C00590 2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate 2.13 180.0302 440898 C06050 Tyrosine 1.22 180.0659 1153|6057 C01536|C00082 L-Tyrosine 1.22 180.0660 6057|3382 C00082 L-Threo-3-Phenylserine 2.17 180.0666 12314153 (2E)-3-(3-chlorophenyl)prop-2-enoic acid 5.21 181.0060 4-Chlorocinnamic Acid 4.98 181.0060 2-Hydroxyterephthalic acid 2.49 181.0142 7-Methyluric acid 1.74 181.0367 69160 C16355 Homovanillic acid 2.39 181.0500 1738|7908 C05582 4-Hydroxyphenyllactic acid 2.24 181.0506 9378 C03672 Furfuryl isovalerate 3.00 181.0870 61658 Saccharin 2.28 181.9917 5143|61074 C12283 3,5-Dihydroxyphenylglycine 2.50 182.0459 108001|9920555 4-Pyridoxate 1.31 182.0450 6723|4104 C00847 4-Pyridoxic acid 1.21 182.0459 6723|4104 C00847 3,4,5,6-Tetrahydrohippuric acid 3.29 182.0817 149048 Ginkgotoxin 2.86 182.0817 76581 3,4-Dihydroxymandelic acid 1.99 183.0299 85782 C05580 3-oxo-C4-homoserine lactone 2.07 184.0615 11513882 2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid 1.64 184.0615 114827 Ecgonine 3.01 184.0973 443003|91460 C10858 Erinapyrone C 1.16 185.0455 85125837 (1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid 1.20 186.0408 10130273 1-(Malonylamino)cyclopropanecarboxylic acid 1.23 186.0408 133503 (3R)-3-Hydroxy-N-[(3S)-2-oxooxolan-3-yl]butanamide 1.58 186.0772 130846 8-Amino-7-oxononanoic acid 3.43 186.1130 448124 C01092 1-Hydroxy-2-Naphthoic Acid 0.92 187.0411 6844 C03203 7-hydroxyoct-3-enedioic acid 2.04 187.0612 2,4-Dimethylpimelic acid 5.88 187.0976 543862 3-Methylsuberic acid 3.97 187.0970 12346696 NONIC ACID 2.84 187.0976 6708681 N6-Acetyl-L-lysine 12.23 187.0973 92832|5689 C02727 Nonate 13.70 187.0976 16058309 Azelaic acid 12.78 187.0970 2266|10460 C08261 2-Hydroxyquinoline-4-carboxylic acid 2.42 188.0350 85076 3-Indoleglyoxylic acid 3.06 188.0353 73863 Glutarylglycine 0.99 188.0564 23592950 N-Acetyl-Glutamic Acid 1.00 188.0564 185|70914 C00624 N-Methylcalystegine B2 1.63 188.0923 75092783 3-Dehydroquinic acid 0.92 189.0404 439351|4196 C00944 6-(2-Hydroxyethoxy)-6-oxohexanoic acid 2.36 189.0768 4066086 Diethyl L-malate 2.33 189.0763 24197 Hydroxysuberic acid 3.16 189.0766 22328017 (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid 2.84 190.0500 3080590 5-Methoxyindole-2-carboxylic acid 2.80 190.0510 20401 Citric acid 2.79 191.0200 2,3-diketo-L-gulonate 2.13 191.0192 53477844 C04575 Quinic acid 0.96 191.0561 6508|1064 C00296 (1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid 1.84 191.0561 6508 C00296 3-Methylhippuric acid 3.05 192.0666 99223 alpha-D-Galacturonic acid 0.82 193.0353 C00333 ferulic acid 3.76 193.0506 445858|709 C01494 trans-Ferulic Acid 3.31 193.0506 445858|709 C01494 Leucodopachrome 2.57 194.0453 161255 C05604 2-(N-morpholino)ethanesulfonic acid 1.57 194.0492 78165 (2r,3r,4s,5r,6s)-2-(Hydroxymethyl)-6-Sulfanyl-Oxane-3,4,5-Triol 1.94 195.0333 175998 D-Galactonic acid 0.81 195.0510 128869 C00880 Homoveratric acid 3.07 195.0663 7139 Paraffin wax 2.31 195.0694 C14746 3-Hydroxy-2-methylpyridine-4,5-dicarboxylate 1.56 196.0246 440403 C04604 Syringic acid 1.93 197.0460 10742|13016 C10833 (2R,5R)-3-(2-Hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 1.30 198.0408 2172 alpha-Carboxy-delta-nonalactone 3.62 199.0976 131751116 5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid 3.71 199.0976 131751115 Ethyl aconitate 2.49 201.0399 25088425 Sebacic acid 3.73 201.1132 5192|10475 C08277 1,4-Butanediol diglycidyl ether 2.99 201.1132 17046 Sebacate 3.76 201.1130 5192|10475 C08277 N-Lactoylisoleucine 3.85 201.1132 131770416 Cystathionine ketimine 2.31 202.0174 135905 Adipoylglycine 1.12 202.0715 60941336 N-Lactoylleucine 1.30 202.1079 57329455 3,4-Dihydroxybenzeneacetic acid 2.24 203.0820 547|4388 C01161 D(+)-Tryptophan 2.25 203.0830 9060 C00525 2-Hydroxyglutaric acid diethyl ester 2.72 203.0925 13270883 (1alpha,2alpha,4betaH,6alpha,8R)-p-Menthane-2,6,8,9-tetrol 3.22 203.1283 85290815 Xanthurenic acid 2.27 204.0302 5699|5485 C02470 Xanthurenate 2.10 204.0300 5699|5485 C02470 Indolelactic acid 3.20 204.0660 676157|92904 C02043 N-Methylcalystegine C1 1.17 204.0872 101415075 2-Methylcitrate 1.46 205.0350 439681|515 C02225 Homocitric acid 0.89 205.0353 439459 C01251 DL-alpha-Lipoic Acid 1.24 205.0357 6112 C00725|C16241 4,6-O-Ethylidene-D-glucose 2.35 205.0718 18534704 4-(2-Aminophenyl)-2,4-dioxobutanoic acid 2.06 206.0459 472 C01252 5-Hydroxy-6-methoxy-1h-indole-2-carboxylic acid 2.27 206.0459 160640 1-Nitro-5,6-dihydroxy-dihydronaphthalene 2.33 206.0459 11954052 C14801 chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3 1.69 206.0485 170301 N-Acetyl-L-phenylalanine 3.16 206.0820 74839|2000 C03519 4-O-Methylglucuronic acid 0.95 207.0510 151010 Dihydrolipoate 1.39 207.0513 421 C02147 Glucoheptonic acid 0.94 207.0510 101713|25588 trans-Isoasarone 4.84 207.1026 636822 C17846 3[N-Morpholino]propane sulfonic acid 2.25 208.0649 70807 5-Hydroxyferulic acid 3.31 209.0455 446834 C05619 2,4-Diacetylphloroglucinol 2.22 209.0461 16547 D-altro-D-manno-Heptose 0.78 209.0661 245622 C06397 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone 3.11 209.0814 131750805 Betalamic acid 2.25 210.0408 6123097 C08538 Methyldopa 3.41 210.0766 38853 C07194 Danielone 2.26 211.0606 146167 C10674 Propyl gallate 3.19 211.0610 4947 C11155 Methyl syringate 3.10 211.0612 70164 3,4-Methyleneazelaic acid 2.93 211.0976 122517586 Kainic Acid 3.60 212.0930 3816 2-Carboxy-5,7-dimethyl-4-octanolide 4.06 213.1132 131751113 Ethyl butylacetylaminopropionate 4.14 214.1448 104150 C18830 Hexaminolevulinate 5.39 214.1449 6433083 N-Nonanoylglycine 4.05 214.1448 10176752 2-C-methyl-D-erythritol-4-phosphate 0.83 215.0326 443198 C11434 5-hydroxydec-4-enedioic acid 2.88 215.0925 Butyl butyryllactate 4.21 215.1283 24114 Valylvaline 1.78 215.1396 107475 3-Hydroxydodecanoic acid 5.69 215.1647 5312805|94216 Tyramine-O-sulfate 2.55 216.0331 153005 N-alpha-Acetyl-L-citrulline 1.22 216.0990 656979 C15532 3-Hydroxysebacic acid 2.34 217.1076 124350389|3017884 5-Hydroxysebacate 3.07 217.1081 131750807 2-Hydroxydecanedioic acid 3.25 217.1081 128458 4-hydroxydecanedioic acid 3.18 217.1081 57208923 Hydroxysebacic acid 3.13 217.1080 3017884 O-Succinyl-L-homoserine 1.38 218.0670 439406|4349 C01118 Pantothenic acid (Not validated) 2.03 218.1032 988 Chloridazon 1.51 220.0283 15546 Methyl 5-hydroxyoxindole-3-acetate 3.14 220.0610 71391107 Methyl dioxindole-3-acetate 2.69 220.0615 14033762 N-acetyl-alpha-D-glucosamine 0.79 220.0830 Hydrocotarnine 3.50 220.0974 3646 C13534 2-succinylbenzoate 2.45 221.0455 955 C02730 2-(Malonylamino)benzoic acid 1.42 222.0408 439922 C03147 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid 1.74 222.0408 440741 C05645 N-Acetyl-L-tyrosine 2.33 222.0772 68310 C01657 2-Amino-1methyl-6-phenylimidazo[4,5-b]pyridine 3.35 223.1001 1530 C16038 4-amino-4-deoxychorismate 2.44 224.0564 443142 C11355 Prephenate 2.28 225.0399 363602639|3553|1028 C00254 Chorismic acid 2.19 225.0404 12039 C00251 2,3,4,5,6,7-Hexahydroxyheptanoic acid 0.77 225.0616 61888 L-Carnosine 0.77 225.0620 439224|3676 C00386 Porphobilinogen 1.87 225.0881 1021 C00931 dodeca-2,5-dienedioic acid 4.16 225.1132 54213847 7-Epi-12-hydroxyjasmonic acid 2.94 225.1132 6443968 dodeca-4,8-dienedioic acid 3.10 225.1132 84312 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 2.35 226.0352 C05655 Carnosine 3.67 226.1070 439224|3676 C00386 2-Amino-3,4,8-trimethyl-3H-imidazo[4,5-f]quinoxaline 3.71 226.1093 104739 2'-Deoxyuridine 1.45 227.0670 13712 C00526 Prolylhydroxyproline 2.42 227.1037 11902892 dodec-4-enedioic acid 3.09 227.1289 73446791 Butanedioic acid, 2-(4,4-dimethyl-2-methylenepentyl)- 4.44 227.1290 Dicyclohexyl disulfide 3.30 229.1090 17356 Dipropyl hexanedioate 2.84 229.1440 7790 Dodecanedioic aicd 4.72 229.1440 12736|5648 C02678 HPAA sulfate 1.95 230.0123 181671 2-(3-carboxypropanoylamino)hexanoic acid 2.85 230.1030 Suberylglycine 2.55 230.1034 6453952 2-(3-carboxypropanoylamino)-3-methylpentanoic acid 2.85 230.1030 2,4-Dihydroxyacetophenone 5-sulfate 2.28 230.9969 10657183 Hexahydro-2',4-dimethylspiro[1,3-dithiolo[4,5-c]furan-2,3'(2'H)-furan] 2.35 231.0513 56842125 Leucyl-Threonine 1.27 231.1350 18218222 Ajoene 1.65 233.0134 9881148 C16757 Acetyl citrate 0.96 233.0303 54454045 2-Isopropyl citrate 2.47 233.0667 57483158 Curcumenol 6.68 233.1547 387977 C16942 3-deoxy-D-manno-octulosonate 0.82 237.0616 C01187 Keto-3-deoxy-D-manno-octulosonic acid 1.13 237.0616 817 C01187 2,2,4,4,-Tetramethyl-6-(1-oxopropyl)-1,3,5-cyclohexanetrione 3.78 237.1132 100958560 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene 3.78 237.1127 617233 Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate 2.87 239.0925 44234503 3-hydroxytetradeca-6,9-dienoic acid 5.79 239.1653 (1R,4R,5S)-1-[(1S)-1-Hydroxy-2-methylpropyl]-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione 4.01 240.1241 20728552 Thymidine 1.80 241.0830 5789|1134|3514 C00214 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)- 2.76 241.1194 94288 Bisphenol B 3.43 241.1234 66166 C14225 tridec-3-enedioic acid 3.42 241.1445 88465270 1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one 2.10 242.0670 54676525 1-O-Galloylglycerol 2.29 243.0510 5317465 Uridine (not validated) 0.90 243.0616 1177 Arabinofuranosyluracil 1.22 243.0623 1177 1-[(2R,3S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione 1.19 243.0616 1177 Bioepiderm 2.71 243.0810 253 (4E)-3-hydroxydodec-4-enedioic acid 2.79 243.1238 3-hydroxydodec-6-enedioic acid 3.59 243.1238 1,11-Undecanedicarboxylic acid 4.91 243.1600 10458 Ethyl 3-hydroxydodecanoate 7.18 243.1965 575843 3-Hydroxytetradecanoic acid 6.76 243.1960 5312869 Ethylparaben sufate 2.48 245.0125 22908099 Glycerophosphoglycerol 6.00 245.0426 54575349 N-Acetyl-D-tryptophan 3.17 245.0930 439917 3-Hydroxydodecanedioic acid 3.51 245.1394 16663321 Linamarin 2.53 246.0978 11128 C01594 13-Hydroxymarasmene 5.84 249.1496 14433050 Quadrangolin A 7.47 249.1496 N-(1-Deoxy-1-fructosyl)alanine 0.98 250.0927 101039147 5-Ethynyl-2'-deoxyuridine 1.63 251.0673 122879 Nebularine 1.16 251.0780 248425|68368 C01736|C15586 2'-Deoxyinosine 1.47 251.0788 65058 C05512 3'-Deoxyinosine 1.73 251.0786 13989619 Trinexapac-ethyl 4.84 251.0920 92421 C18541 3alpha-Hydroxyoreadone 4.09 251.1289 131751906 tetradeca-4,7,10-trienedioic acid 4.10 251.1289 5,7-Dihydroxyisoflavone 3.75 253.0510 5377381 C02168 7,4'-Dihydroxyflavone 3.67 253.0510 5282073 C12123 L-Agaridoxin 1.59 253.0830 131750870 Methyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzoate 2.94 253.1081 11184361 beta-D-ribosylnicotinate 1.81 254.0670 25203005 (E)-2,4,4'-Trihydroxychalcone 3.85 255.0662 5322052 Liquiritigenin 0.84 255.0717 114829 C09762 Nicotinic acid ribonucleoside 1.42 255.0748 161234 C05841 phenylglucoside 2.45 255.0874 65080 1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide 1.73 255.0981 11507134 C15497 Ancymidol 3.54 255.1139 25572 C18774 1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol 3.00 255.1238 131751190 (5E)-tetradec-5-enedioic acid 4.83 255.1602 21846877 beta-N-Acetylglucosamine 0.83 256.0593 24139 C03878 5-Methyluridine 1.65 257.0780 445408 Isorhapontigenin 4.47 257.0819 21681009|5318650 Braylin 3.97 257.0819 1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone 2.55 257.1025 193527 Propoxate 3.65 257.1295 Tetradecanedioic acid 5.19 257.1760 13185 7-hydroxypentadecanoic acid 7.27 257.2122 14454568 10-Hydroxymyristic acid methyl ester 7.80 257.2122 101533769 Cyperine 3.69 259.0976 182142 C09923 Leucyl-Glutamate 1.53 259.1299 5259589 Glutamylisoleucine 2.33 259.1299 9813855 ethyl 3-ethyl-4-hydroxy-2-oxohydroquinoline-6-carboxylate 3.80 260.0930 Ethyl 1-Benzyl-3-Hydroxy- 2-Oxo[5H]Pyrrole-4-Carboxylate 3.80 260.0928 Lotaustralin 2.91 260.1134 4626626|23638286 C08334 2-Hydroxy-4-methoxyacetophenone 5-sulfate 2.15 261.0069 10587535 Nopalinic acid 0.80 261.1087 4474580 C01683 Grosheimin 3.61 261.1132 99967|442256 Phaseolic acid 3.05 261.1343 73242171 3-Hydroxy-4-butanolide 1.34 263.0767 72569818 Vulgarin 3.54 263.1289 619337|129895053|94253 C09600 CAY10487 2.39 264.0877 6-Chloromelatonin 2.81 265.0749 1858 1,4-dihydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one 4.74 265.1450 Absindiol 4.43 265.1445 131751394 Lauryl sulfate 7.45 265.1480 8778 Neuraminic acid 0.80 266.0876 513472 C06469 2-Deoxyguanosine 1.57 266.0900 187790|3624|638 C00330 9-Arabinofuranosyladenine 12.68 266.0894 191|60961 C00212 Dichlorophen 3.01 266.9980 3037 C14292 Formycin b 1.56 267.0735 3411 3-carboxy-4-methyl-5-pentyl-2-furanpropanoic acid 3.93 267.1238 194501 Methoprene acid 6.54 267.1965 Genistein 4.20 269.0460 5280961|5280378 C06563|C00858 3,4',7-Trihydroxyflavone 3.43 269.0460 5281611 C10037 3-Oxohexadecanoic acid 7.13 269.2117 5282997 (8Z)-10-hydroxyhexadec-8-enoic acid 7.13 269.2122 (Z)-3-Hydroxyhexadec-7-enoic acid 9.23 269.2122 (2S,4R)-4-(9H-Pyrido[3,4-b]indol-1-yl)-1,2,4-butanetriol 3.20 271.1083 15394713 (5E)-12-hydroxytetradec-5-enedioic acid 3.64 271.1551 (5Z)-3-hydroxytetradec-5-enedioic acid 3.76 271.1551 5-Hydroxyhexadecanoic acid 8.30 271.2273 5312761 10-Hydroxyhexadecanoic acid 7.93 271.2273 15569771 8-Hydroxyhexadecanoic acid 6.80 271.2273 15569773 2-hydroxyhexadecanoic acid 6.36 271.2278 92836|12575964 16-Hydroxyhexadecanoic acid 6.66 271.2280 10466 C18218 4-Phenyl-1H,3H-naphtho[1,8-cd]pyran-1,3-dione 2.11 273.0557 11818168 5-hydroxytetradecanedioic acid 3.47 273.1707 3-Hydroxytetradecanedioic acid 3.76 273.1702 20848956 Paraoxon 2.35 274.0405 9395 C06606 Sarmentosin 1.91 274.0932 6122810 C08340 Dihydroferulic acid 4-O-sulfate 1.52 275.0225 187489 Tuliposide A 2.31 277.0929 108011 C08561 N-(1-Deoxy-1-fructosyl)valine 1.15 278.1240 131752247 Fructosyl valine 0.96 278.1245 101683884 uridine 1.21 279.0390 6029|1177 C00299 1,10-Epoxy-3,8-dihydroxy-4,11(13)-germacradien-12,6-olide 3.74 279.1238 1-Dodecanesulfonic acid, 1-hydroxy-3-oxo- 4.60 279.1272 9926429 Stearolic acid 9.11 279.2329 68167 C08459 1-Methyladenosine 1.21 280.1047 27476|260623|5506 C02494 Xylobiose 0.86 281.0873 131750922|439538 C01630 5,9-dihydroxy-7-(hydroxymethyl)-5,7-dimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one 3.40 281.1390 (+)-Arteannuin 3.90 281.1394 2240 Vaccenic acid 9.86 281.2488 5281127|5282761 C08367 guanosine 1.41 282.0840 6802|135402034 C00387 Physcion 3.93 283.0612 10639 C17045 Xanthosine (not validated) 1.64 283.0679 1189 Xanthosine 1.42 283.0684 64959|1189 C01762 Psilocybine 2.81 283.0853 C07576 Batatasin I 4.06 283.0976 442694 C10246 [5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylbutanoate 3.17 283.1551 45360085 Avocadyne 9.87 283.2278 3015189 Myristoylglycine 7.06 284.2226 72348 4'-Hydroxy-3,4,5-trimethoxystilbene 4.04 285.1127 5386531 4-Hydroxy-3,5,4'-trimethoxystilbene 3.58 285.1132 44243661 Schradan 4.78 285.1251 C19015 Thonzylamine 2.74 285.1721 Hexadecanedioic acid 6.01 285.2070 10459 C19615 12-hydroxyheptadecanoic acid 8.71 285.2430 15110021 10-hydroxyheptadecanoic acid 8.38 285.2435 86156520 Methyl 16-hydroxyhexadecanoate 7.04 285.2435 Dihydrokaempferol 1.57 287.0556 122850|662 C00974 6-Hydroxypentadecanedioic acid 2.90 287.1864 131751198 (S)-10,16-Dihydroxyhexadecanoic acid 5.86 287.2222 441449 C08285 MG(a-13:0/0:0/0:0)[rac] 4.53 287.2222 131779632 N-Succinyl-L-diaminopimelic acid 1.67 289.1036 25202447 C04421 1-Octen-3-yl glucoside 3.20 289.1651 73817234 (9Z,11E,13E,15Z)-4-Oxo-9,11,13,15-octadecatetraenoic acid 6.60 289.1809 131751133 2-Deoxy-2,3-dehydro-n-acetyl-neuraminic acid 1.11 290.0881 1553 N-Fructosyl pyroglutamate 0.88 290.0872 Pantoyllactone glucoside 3.25 291.1085 14701560 13-epi-12-oxo Phytodienoic Acid 7.25 291.1966 Triadimefon 2.88 292.0858 13338|39385 C11156 N-Acetylmuramic acid 0.92 292.1040 5462244 C02713 N-(1-Deoxy-1-fructosyl)isoleucine 1.52 292.1396 131752725 5'-N-Methylcarboxamidoadenosine 2.41 293.1004 288044 gamma-Glutamylphenylalanine 2.41 293.1137 111299 Gingerol 5.00 293.1758 3473 C10462 Sodium Tetradecyl Sulfate 9.19 293.1790 5248 13S-HOTrE(gamma) 7.52 293.2122 5282971 3-Oxo-2-(2-entenyl)cyclopentaneoctanoic acid 6.96 293.2122 C04780 9(S)-HOTrE 6.20 293.2116 13917187|53394275 C16326 Geranyl-PP 2.35 295.0500 445995|na C05847 (±)13-HODE 7.88 295.2278 9(R)-HODE 7.27 295.2278 12,13-EODE 8.29 295.2280 5283014 12,13-EpOME 7.46 295.2273 5356421 C14826 (12Z,15Z)-10-hydroxyoctadeca-12,15-dienoic acid 6.24 295.2279 88320085 9-HODE 6.54 295.2279 5282944 Phenethylamine glucuronide 2.01 296.1134 191195 C03033 AH 6809 3.67 297.0768 Enterolactone 4.29 297.1129 Decylbenzenesulfonic acid 7.46 297.1530 11-Oxooctadecanoic acid 6.97 297.2430 5312905 9-keto stearic acid 8.57 297.2430 3083831 5-Hexyltetrahydro-2-furanoctanoic acid 7.81 297.2435 53656633 Methyl palmoxirate 8.30 297.2435 (Z)-3-Hydroxyoctadec-7-enoic acid 7.15 297.2435 8phiC8SPC 3.28 299.0960 53987276 Chlorcyclizine 4.42 299.1315 2710 Azapropazone 2.81 299.1513 26098 13,14-dihydro-15-keto-tetranor PGF1beta 4.69 299.1864 2-Hydroxystearic acid 8.06 299.2586 439887 C03045 DL-2-hydroxy stearic acid 9.55 299.2591 69417 (R)-3-Hydroxy-Octadecanoic acid 9.23 299.2586 5312838 12-Hydroxyoctadecanoic acid 7.62 299.2590 7789 LPG 3:0 1.52 301.0694 C18126 2,3-Bis(3-hydroxybenzyl)butane-1,4-diol 3.77 301.1445 123725 DL-Valine-4-antipyrineamide 3.06 301.1670 3047143 xi-8-Hydroxyhexadecanedioic acid 4.37 301.2020 16061042 (+)-Taxifolin 1.69 303.0510 C01617 Aleuretic Acid 3.77 303.2180 7269316 9,10,16-trihydroxy palmitic acid 3.77 303.2176 Eicosatetraenoic acid 8.91 303.2330 53436588 Sulfo jasmonate 2.67 305.0690 1-(beta-D-Glucopyranosyloxy)-3-octanone 2.35 305.1600 131751153 N1-trans-Feruloylagmatine 2.17 305.1619 46173376 C18325 Capsiate 5.33 305.1758 9839519 C20203 Dipentyl phthalate 5.67 305.1758 8561 C14300 1-[(5-Amino-5-carboxypentyl)amino]-1-deoxyfructose 0.66 307.1511 131751634 [7]-Gingerol 5.99 307.1915 11472344 N-Acetylneuraminate 1.13 308.0990 906|445063|439197|3568 C19910 N-Acetylneuraminic acid 1.00 308.0987 439197|445063|906 C00270|C19910 Pyridone 6 9.83 308.1204 5494425 Dibutyl sulfosuccinate 2.76 309.1013 423891 C12-Ae1S (Tentative) 8.28 309.1730 24761 trans-EKODE-(E)-Ib 6.27 309.2071 53394018|5283007 13(S)-HpOTrE 6.52 309.2071 5497123 C04785 9-HpOTrE 6.57 309.2070 9(S)-HpOTrE 5.30 309.2071 6450029 C16321 FA 18:2+2O 5.69 311.2216 1928 octadecenedioate 6.33 311.2228 6440435 13-HPODE 5.37 311.2228 7289 C14399 Geranyl diphosphate 2.18 313.0611 445995 C00341|C05847 6'-Hydroxyenterolactone 3.69 313.1076 131753184 Octadecanedioic acid 6.94 313.2384 70095 9,10-DiHOME 4.83 313.2379 9966640|25320862 C14828 12,13-DiHOME 6.18 313.2379 10236635|25320870 C14829 9,10-Epoxyoctadecanoic acid 6.96 313.2379 16061045 C19620 FA 18:1+2O 5.65 313.2375 Alachlor ESA 2.75 314.1070 115236 LPG 4:0 2.05 315.0850 C18126 Hydroxytyrosol 1-O-glucoside 5.20 315.1080 13845930 Phenylmethyl-glucopyranoside 6.17 315.1080 188977 5'-Hydroxy-3',4',7-trimethoxyflavan 3.24 315.1238 75072279 Sorgolactone 3.62 315.1232 131752688 C09186 Dihydroxystearic acid 5.42 315.2541 (+)-15,16-Dihydroxyoctadecanoic acid 6.24 315.2535 5312766 MG(15:0/0:0/0:0) 5.99 315.2535 46879024 C01885 (9S,10S)-9,10-dihydroxyoctadecanoic acid 5.17 315.2535 12235230 C15988 9,10-Dihydroxystearic acid 6.15 315.2541 C19622 N-(1-Deoxy-1-fructosyl)histidine 3.89 316.1150 131752243 Piplartine 6.36 316.1185 637858 C10166 N-[4-((1E)-3-oxo-3-phenylprop-1-enyl)phenyl](2E,4E)hexa-2,4-dienamide 3.57 316.1340 Ubiquinone (Q2) 5.14 317.1753 5280346 C00399 15-Oxoete 6.93 317.2123 5280701 C04577 N(4)-Acetylsulfamethazine 2.14 319.0865 66855 QH2 5.38 319.1909 5280344 C00390 8(S)-HETE 7.31 319.2278 5283154 C14776 8-HETE 7.02 319.2279 5283154|11976122 C14776 16(R)-HETE 6.64 319.2278 9548884 C14778 Thymidine 5-monophosphate 4.28 321.0481 9700 C00364 N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide 2.24 321.0663 160729 Berberrubine 2.53 321.1006 72704 (S)-[8]-Gingerol 5.58 321.2071 5275725 C17495 Decylubiquinone 5.65 321.2071 C15494 3-hydroxyicosa-5,8,11-trienoic acid 7.98 321.2435 Bialaphos 5.63 322.1173 Vorozole 2.00 323.0817 60796 DHAP(10:0) 3.65 323.1260 53481023 (8Z,11Z)-3-hydroxyicosa-8,11-dienoic acid 8.73 323.2592 Urothion 2.19 324.0225 86845 3-oxo-C14 homoserine lactone 4.58 324.2180 11688418 Bilobalide 3.37 325.0923 545839|11875005|73581 C07605 1,5-Dihydroxy-3-methoxy-2-prenylxanthone 1.57 325.1076 10449043 2-Dodecylbenzenesulfonic acid 9.43 325.1837 25457 4-Dodecylbenzenesulfonic acid 9.75 325.1843 8485 2,3-dinor-8-iso-PGF2a 5.54 325.2020 9548881 C14794 2,3-dinor Prostaglandin E1 5.50 325.2020 Avocadyne 4-acetate 5.86 325.2384 45782986 TG(21:0/8:0/8:0) 8.01 325.2748 131773487 C00422 N-(1-Deoxy-1-fructosyl)phenylalanine 1.85 326.1240 101039148 N-Palmitoyl Alanine 8.49 326.2701 129671155 Zapotinin 3.19 327.0869 44257595 (10E,15E)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid 4.97 327.2180 FA 18:2+3O 5.23 327.2170 Auxin a 5.75 327.2171 92772 9-F1-phytoprostane 5.11 327.2177 Docosahexanoic acid 8.74 327.2330 445580|3144 C06429 MG(0:0/16:1(9Z)/0:0) 9.88 327.2541 53480960 C13856 2-hydroxyphytanic acid 10.60 327.2899 189026 Adenosine-3',5'-cyclicmonophosphate 7.10 328.2500 274|6076 C00575 LPG 5:0 2.51 329.1007 C18126 5-Hydroxy-3-(4-hydroxybenzyl)-7,8-dimethoxy-4-chromanone 3.32 329.1025 21627906 Isoamericanol A 3.86 329.1031 131752715 7-Hydroxy-3-(3-hydroxy-4-methoxybenzyl)-5-methoxy-4-chromanone 3.17 329.1025 21676258 Halofenozide 4.18 329.1062 114994 C18791 5,8,12-trihydroxy-9-octadecenoic acid 4.96 329.2328 5312877 9S,12S,13S-trihydroxy-10E-octadecenoic acid 4.24 329.2328 9858729 C14833 4,8,12,15,19-docosapentaenoic acid 9.33 329.2486 102281 Axid Ar 3.91 330.1064 (E)-2-(3-(Naphthalen-2-yl)but-2-enamido)benzoic acid 3.95 330.1136 53440640 Phenyllactic acid 3.15 331.1190 3848|7930|643327 C01479 3,5,7-Trimethylepicatechin 2.74 331.1187 68795442 7'-Carboxy-gamma-tocotrienol 5.75 331.1915 53481532 9,10,13-Trihydroxystearic acid 4.66 331.2484 Phloionolic acid 4.32 331.2484 5282938 C19621 Daidzein 4'-sulfate 3.27 333.0074 12114463 (E)-5-(1-(2-Hydroxyethyl)-3-(pyridin-4-yl)-1H-pyrazol-4-yl)-2,3-dihydro-1H-inden-1-one oxime 2.64 333.1357 57519545 DL-Methionine-4-antipyrineamide 3.63 333.1391 3047138 Arnicolide C 4.08 333.1707 14656910 Prostaglandin B2 6.42 333.2059 5288144|5280881 C05954 Hepoxilin A3 6.30 335.2228 5460414 C14808 8(S)-HPETE 5.91 335.2228 9548880 C14823 Oclacitinib 3.52 336.1500 44631938 15-Hydroperoxyeicosa-8Z,11Z,13E-trienoate 7.14 337.2384 131769824 (±)5,6-DHET 5.50 337.2384 5283142 C14772 11,12-DiHETrE 5.50 337.2379 5283146 C14774 N-Oleoyl Glycine 8.51 338.2695 6436908 5-Chloro-3-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-6-methoxybenzamide 4.10 339.1481 6713986 11-deoxy-PGF1alpha 7.30 339.2541 Stearoylglycine 9.40 340.2852 95070 Tetramethylscutellarein 3.82 341.1025 96118 C14472 Isomaltose 6.35 341.1089 439193|10357|872|5460022 C00252 Galactinol Dihydrate 7.50 341.1089 107148|439451|381832774 C01235 Galabiose 14.36 341.1084 5288350 C00760 D-(+)-Trehalose dihydrate,from Saccharomyces cerevisiae 13.25 341.1084 1143|7427 C01083 alpha-Lactose 12.76 341.1084 84571 C00243 Melibiose 0.55 341.1080 6602503|440658|11458|872|7769 C05402 2,3-Dinor-6,15-dioxo-13,14-dihydroprostaglandin F1alpha 4.14 341.1970 53462580 2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzoic acid 6.75 341.2144 9875131 FAHFA 2:0/18:0 10.36 341.2697 N-(1-Deoxy-1-fructosyl)tyrosine 1.20 342.1189 131752248 N-Palmitoyl Serine 7.63 342.2650 85997 FA 18:2+4O 3.37 343.2122 2,3-dinor Thromboxane B1 3.31 343.2126 (±)20-HDoHE 6.61 343.2278 10-HDoHE 6.84 343.2279 88553636|11537494 (.+/-.)-4-Hydroxy-5E,7Z,10Z,13Z,16Z,19Z-docosahexaenoic acid 7.25 343.2300 14429109 DG(8:0/0:0/8:0) 5.97 343.2484 C00165 Gibberellic acid 3.01 345.1000 6466|134739838|522636|9819600 C01699 (-)-Chimonanthine 10.29 345.2085 599086 (+)-Calycanthine 5.49 345.2085 264115 C10573 Sorbitan laurate 4.21 345.2277 alpha-(1,2-Dihydroxyethyl)-1,2,3,4-tetrahydro-7-hydroxy-9-methoxy-3,4-dioxocyclopenta[c][1]benzopyran-6-acetaldehyde 0.81 347.0767 53297447 C19592 (Z)-7-[(1R,4S,5R,6R)-5-[(E,3S)-3-Hydroxyoct-1-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid 4.21 347.2340 54461377 Sativic acid 3.60 347.2439 92800 (S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine 8.02 348.2194 10126019 Carthamoside A1 5.60 349.1657 101412415 (ent-6alpha,7alpha,12alpha)-6,7,12-Trihydroxy-16-kauren-19-oic acid 4.54 349.2015 131752042 Pregnanetriolone 6.38 349.2384 150786 C15368 N-acetyl-O-acetylneuraminate 1.19 350.1092 11953823 Pinastric acid 3.90 351.0860 3-[(1E)-3,4-Dihydroxy-3,5-dimethyl-1-hepten-1-yl]-7,8-dihydroxy-7-methyl-1,7,8,8a-tetrahydro-6H-isochromen-6-one 3.40 351.1813 3-(4-Methoxy-2-methylphenyl)-2,5-dimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine 8.29 351.2190 9884878 9,11-methane-epoxy PGF1alpha 6.48 351.2541 (13Z,16Z)-3-hydroxydocosa-13,16-dienoic acid 9.89 351.2905 Amopyroquine 3.81 352.1222 25194 Oleyl sarcosine 8.76 352.2860 6912870 Dihydronaringenin-O-sulphate 3.93 353.0336 122231132 6-amino-4-(7-methoxy(2H-benzo[d]1,3-dioxolan-5-yl))-3-propyl-4H-pyrano[2,3-c]p yrazole-5-carbonitrile 3.25 353.1260 15-F2t-IsoP 3.86 353.2333 5282263 C13809 11beta-Prostaglandin F2alpha 4.67 353.2333 C05959 Prostaglandin F2alpha 4.78 353.2333 5283078|5280363 C00639 MG(18:2(9Z,12Z)/0:0/0:0)[rac] 6.85 353.2692 5283469|6436630 C01885 (16Z)-14-hydroxydocos-16-enoic acid 10.76 353.3061 N-Stearoyl Alanine 9.67 354.3014 9841600 N-Hexadecyl-L-hydroxyproline 9.21 354.3013 6-Amino-4-(4-phenoxyphenylethylamino)quinazoline 9.66 355.1564 509554 FAHFA 21:0 10.74 355.2854 22-hydroxydocosanoic acid 9.80 355.3218 5282922 C19623 2(R)-hydroxydocosanoic acid 11.75 355.3217 193484 cyclo-dopa 5-O-glucoside 2.56 356.0987 46173990 C17751 4-(4,5-diphenyl-1H-imidazol-2-yl)benzoyl Chloride 1.93 357.0800 4072355 16(S)-Iloprost 5.92 359.2228 Macrophorin A 6.09 359.2222 14526957 Diheptyl phthalate 6.22 361.2384 C14575 2-methoxy-6-pentadecylbenzoic acid 7.39 361.2740 313885 N-palmitoyl taurine 9.67 362.2370 14504290 Isoevernic acid 2.44 363.1080 Gibberellin A91 3.85 363.1444 101675590 Cinncassiol C2 3.33 363.1808 75144795 C17642 11-deoxy-16,16-dimethyl-PGE2 5.40 363.2541 5283063 4-Hydroxy-3-(16-methylheptadecyl)-2H-pyran-2-one 7.83 363.2899 86187765 2-(acetylamino)-1,5-anhydro-2-deoxy-3-O-b-D-galactopyranosyl-D-arabino-Hex-1-enitol 1.62 364.1244 22833592 Semilepidinoside B 2.20 365.1354 131751376 Anhydrocinnzeylanol 3.95 365.1969 73099741 Prostaglandin D2 methyl ester 4.45 365.2333 Cinncassiol D2 3.23 367.2121 75144798 N-Palmitoyl Isoleucine 9.52 368.3170 4255222 TXB2 4.24 369.2277 5283137 C05963 N-Palmitoyl Asparagine 7.30 369.2759 121225983 FAHFA 22:0 11.24 369.3010 19(R)-hydroxy-PGF1alpha 4.00 371.2439 Motesanib 4.90 372.1830 11667893 1-Dehydro-12-gingerdione 6.85 373.2384 Imigliptin 5.11 375.1939 70975627 MG(20:5(5Z,8Z,11Z,14Z,17Z)/0:0/0:0) 7.28 375.2535 53480988 C01885 MG(0:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0) 6.50 375.2541 11660820 C13856 Lithocholic acid 7.48 375.2900 9903|11740284 C03990 Enterolactone 3'-sulfate 3.86 377.0695 cellobiose 0.79 377.0860 439178 5-[5-(acetyloxymethyl)-1,2,4a-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid 4.17 377.2336 44715828 Nordeoxycholic acid 7.39 377.2697 314374 N-Linoleoyl Valine 8.64 378.3014 75955262 3-(4-Chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide 8.98 379.1583 Pteroside B 2.87 379.1757 73981715 Cinncassiol C 2.77 379.1757 14841537 20-Cooh ltb4 3.75 379.2126 72726445 [6]-Gingerdiol 3,5-diacetate 3.61 379.2126 5317587 16,16-dimethyl-PGE2 4.55 379.2490 20-ethyl-PGE2 4.00 379.2490 N-Stearoyl Proline 9.53 380.3170 118334 Ochrephilone 9.77 381.1722 6451074 12-Oxo-20-trihydroxy-leukotriene B4 3.17 381.1919 53481460 1-tetradecanoyl-sn-glycero-3-phosphate 7.45 381.2048 9547180 (3S)-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid 3.60 381.2296 9951932 TG(a-25:0/i-12:0/8:0)[rac] 11.47 381.3374 131776848 C00422 N6-Succinyl adenosine 1.93 382.1002 20849086|165243|14803430 N-(1-Adamantyl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide 3.55 382.2300 MG(20:1(11Z)/0:0/0:0) 11.78 383.3161 53480982 C01885 Cerebronic acid 8.96 383.3531 102430 C17873 8-5'-Benzofuran-diferulic acid 3.15 385.0940 5-5'-Dehydrodiferulic acid 3.59 385.0929 C10446 Bufalin 5.18 385.2384 9547215|2464|10061 CID:2464 CID:9547215 CID: 10452756 C16922 Cavipetin C 5.67 387.2541 14527070 7alpha-hydroxy-3-oxochol-4-en-24-oic Acid 5.83 387.2535 193493 Tryptophyl-Tryptophan 4.47 389.1614 318292 Bis(2-ethylhexyl) terephthalate 6.23 389.2697 22932 7alpha-Hydroxy-3-oxo-5beta-cholan-24-oic acid 6.83 389.2692 5283932 9'-Carboxy-alpha-chromanol 7.80 389.2697 53481534 Nutriacholic acid 6.46 389.2697 53477693|444262 12-Ketodeoxycholic acid 5.77 389.2692 3080612 Mulberrofuran A 4.05 391.1909 5281332 C08846 Chenodiol 7.93 391.2854 10133 C02528 3a,12b-Dihydroxy-5b-cholanoic acid 5.20 391.2848 5283831 C17646 Deoxycholic acid 8.83 391.2850 222528|440355|222528.0 C04483 Murocholic acid 5.00 391.2854 5283821 C15515 Isoursodeoxycholic acid 6.54 391.2848 127601 C17662 N-Linoleoyl Isoleucine 8.99 392.3170 trans-4-[4-(4-Amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexaneacetic acid 4.14 393.1932 9865421 N-Oleyl-Isoleucine 9.68 394.3327 52922065 (10S,11R)-Pterosin C 4-glucoside 2.27 395.1706 12314745 FA 18:0+2O+SO4 5.78 395.2095 1-pentadecanoyl-glycero-3-phosphate 8.55 395.2199 52929767 LPA 15:0 8.15 395.2204 C00681 FAHFA 24:1 11.28 395.3167 N-Stearoyl Leucine 10.51 396.3483 22904230 Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer 2.61 397.1083 1151711 3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione 4.81 397.1670 Cinncassiol E 2.71 397.1868 75144801 Pregnanolone sulfate 5.92 397.2054 44322229 FAHFA 2:0/22:0 12.27 397.3323 Colupulone 7.30 399.2535 57965774 CB-25 9.45 402.3014 Lucidone C 4.77 403.2490 14109415 Mepitiostane 4.31 403.2676 4061 MG(22:5(4Z,7Z,10Z,13Z,16Z)/0:0/0:0) 7.88 403.2848 53480993 C01885 MG(0:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0) 7.71 403.2848 53480971 C13856 SL 10:1;O/10:0 5.79 404.2476 Alfaprostolum 4.68 405.2646 73152410 3,7-Dihydroxy-12-oxocholanoic acid 4.90 405.2641 94235 3-Oxocholic acid 4.36 405.2650 5283956|159655 [14]-Gingerol 8.41 405.3010 24826453 SL 10:0;O/10:0 6.50 406.2633 Disobutamide 6.66 406.2631 68566 6-Geranylnaringenin 10.38 407.1882 513197 Isoxanthohumol 10.24 407.1880 513197 Cholate 4.05 407.2798 221493|3963|221493.0 C00695 alpha-Muricholic acid 5.19 407.2797 5283852 C17647 3b,7b,12a-Trihydroxy-5b-cholanoic acid 5.31 407.2797 5283873 C17737 3a,7b,12a-Trihydroxy-5a-Cholanoic acid 3.84 407.2800 129 C02373 3a,6a,7b-Trihydroxy-5b-cholanoic acid 5.77 407.2797 5283851 C17727 Famitinib 10.86 409.2045 66606718 LPA 16:0 12.74 409.2361 C00681 gamma-Tocotrienol 11.09 409.3107 5282349|53394606 C14155 MG(22:2(13Z,16Z)/0:0/0:0) 11.81 409.3318 53480991 C01885 LPE 13:0 5.15 410.2313 C04438|C05973 N-arachidonoyl taurine 8.74 410.2370 Lanabecestat 11.71 411.2190 57404290 FAHFA 2:0/23:0 9.46 411.3480 Eugenosedin-A 4.34 415.1794 85122229 Diisononyl phthalate 8.76 417.3010 590836 C15221 7alpha,26-dihydroxy-5beta-cholestan-3-one 9.26 417.3369 24755529 (4R,4aS,6aS,8R,9R,11aR,11bS)-8-hydroxy-4,11b-dimethyl-8-(((3-methylbutanoyl)oxy)methyl)tetradecahydro-6a,9-methanocyclohepta[a]naphthalene-4-carboxylic acid 5.22 419.2803 3b,5a,6b-Cholestanetriol 9.98 419.3525 5326793 C05425 Lovastatin acid (Mevinolinic acid) 4.78 421.2595 Monoketocholic acid 4.28 421.2596 76086017 7-[2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid 4.26 421.2596 3565209 FAHFA 26:2 11.42 421.3323 LPE O-15:1 6.40 422.2677 3,6,7,12-Tetrahydroxycholan-24-oic acid 3.60 423.2747 10400369|5283899 C01094 1b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid 4.26 423.2747 5283893 3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid 3.85 423.2747 5283895 1b,3a,7b-Trihydroxy-5b-cholanoic acid 4.72 423.2747 53481888 FAHFA 2:0/24:1 12.36 423.3480 LPE 14:0 5.65 424.2470 C04438|C05973 PE(14:0/0:0) 5.79 424.2460 C00350 LPG O-13:1 6.87 425.2310 Dual-release hydrocortisone 6.09 425.2480 3081351 FAHFA 26:0 10.83 425.3636 N-Linoleoyl Phenylalanine 8.92 426.3014 146158338 LPG 12:0 5.47 427.2102 C18126 3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid 6.18 427.2620 2987 N-Oleoyl phenylalanine 9.72 428.3165 52922059 Neochlorogenin 7.30 431.3161 586922 (25R)-3beta,4beta-dihydroxycholest-5-en-26-oate(1-) 9.20 431.3161 134159944 Neogitogenin 6.83 431.3167 287688 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one 2.35 433.1140 23502664 LPA 18:2 8.64 433.2361 C00681 3a,7a,12a-Trihydroxy-5b-cholestan-26-al 7.52 433.3318 439479 C01301 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol 8.39 435.3474 167758 FAHFA 27:2 11.86 435.3480 5a-Cholestane-3a,7a,12a,25-tetrol 8.15 435.3474 2-[6,8-Dichloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide 3.93 436.0756 LPE O-16:1 7.03 436.2833 Riboflavin cyclic-4',5'-phosphate 2.45 437.0862 11026517 C16071 27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol 8.89 437.3267 21252278 LysoPE(0:0/15:0) 6.21 438.2621 53480921 C04438|C05973 Diferuloyl putrescine 3.74 439.1870 R-1 Methanandamide Phosphate 2.68 440.2571 LPG 13:0 6.43 441.2259 C18126 (3beta,5alpha,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one 5.69 441.3005 101417891 cholic acid 5.04 443.2570 221493|303 C00695 Butaprost 4.52 443.2570 53394153 (3beta,5alpha,6beta,7alpha,22E,24R)-Ergosta-8,22-diene-3,5,6,7-tetrol 9.58 445.3318 131751259 Asperagenin 5.29 447.3111 71435521 6-Deoxodolichosterone 8.66 447.3474 13870426 Glycohyodeoxycholic acid 5.23 448.3070 13955650 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate 5.21 449.3267 623221 Coprocholic acid 5.90 449.3267 122312 3alpha,7alpha,12alpha,25-Tetrahydroxy-5beta-cholestane-24-one 5.85 449.3272 131769842 3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al 5.22 449.3272 LPE 16:1 6.38 450.2626 C04438|C05973 LPE O-17:1 7.67 450.2990 5b-Cholestane-3a,7a,12a,23R,25-pentol 10.00 451.3424 2969 C01571 LysoPE(16:0/0:0) 6.34 452.2790 9547069 C04438|C05973 Phosphatidylethanolamine lyso 16 6.79 452.2783 Ethyl cellulose 5.51 453.2336 24832091 Macrocarpal B 9.66 453.2640 14807364 NCGC00380550-01_C24H40O5_4-{[5-(6-Hydroxy-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl)-3-methylpentyl]oxy}-4-oxobutanoic acid 5.04 453.2858 60208906 13'-Carboxy-alpha-tocotrienol 7.50 453.3010 53481462 Coenzyme Q4 7.02 453.3005 5283545 Lucidenolactone 6.04 455.2434 78384956 LPG 14:0 7.46 455.2415 C18126 SLCA - Sulfolithocholic acid 5.87 455.2470 451489 3-Sulfodeoxycholic acid 4.65 457.2260 Pubesenolide 4.54 457.2954 5317761 2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone 6.00 457.3323 73106016 Baccatin 5.79 457.3323 124222279 (3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one 7.35 457.3318 131751277 (3beta,17alpha,23S)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-en-24-one 7.80 457.3318 73816064 2,3-Secoporrigenin 6.25 459.2747 78385463 Lucidenic acid N 5.50 459.2747 155493|21592283 Lys Trp Lys 5.94 459.2725 (3beta,5alpha,9alpha,14alpha,22E,24R)-3,5,9,14-Tetrahydroxyergosta-7,22-dien-6-one 8.08 459.3111 131751284 13'-Carboxy-alpha-tocopherol 10.11 459.3480 53481461 AMC Arachidonoyl Amide 6.51 460.2857 LPE O-18:3 6.67 460.2833 2-Deoxy-28-homocastasterone 9.25 461.3636 LPE O-18:2 7.47 462.2990 Ala-CDCA 5.41 462.3230 Ponasterone A 4.74 463.3065 4482619|115127 LysoPC(14:1(9Z)/0:0) 6.27 464.2777 24779456 C04230 LPE 17:1 6.66 464.2783 C04438|C05973 Glycohyocholic acid 3.92 464.3010 71361462|13955647 LPE O-18:1 8.52 464.3146 LysoPA(i-20:0/0:0) 5.24 465.2981 17786813 C00681 ST 27:1;O;S 7.13 465.3044 Cholesterol sulfate 9.69 465.3039 65076 C18043 28-Norbrassinolide 5.08 465.3221 13845880 Deoxycholic acid methyl ester 4.05 465.3220 95608 Antcin B 6.43 467.2803 496174 LPG O-16:1 7.41 467.2779 (17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione 7.01 467.2797 72796165 LPS 14:0 6.06 468.2368 C18125|C05974 ST 24:2;O3;S 5.14 469.2265 LPG 15:0 9.18 469.2572 C18126 Ceanothine C 4.23 469.2815 131750853 LPG O-16:0 6.01 469.2936 17,23-Epoxy-29-hydroxy-27-norlanost-8-ene-3,15,24-trione 6.41 469.2954 131751668 Enoxolone 7.86 470.3370 10114 C02283 SDCA - Sulfodeoxycholic acid 4.68 471.2420 44263355 (17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione 4.88 471.3111 131751817 (23S,24S)-17,23-Epoxy-24,29-dihydroxy-27-norlanost-8-ene-3,15-dione 6.81 471.3116 131751873 Lanosterol 7.64 471.3490 246983|856 C01724 Planaic acid 4.87 472.2460 Darexaban 4.00 473.2194 (3beta,17alpha,23S,24S)-17,23-Epoxy-3,24,29-trihydroxy-27-norlanost-8-en-15-one 4.92 473.3267 131751674 (3beta,17alpha,23S)-17,23-Epoxy-3,28,29-trihydroxy-27-norlanost-8-en-24-one 5.27 473.3267 131751686 PE(18:3/0:0) 6.49 474.2620 C00350 Lucidenic acid G 4.47 475.2696 14109385 (2alpha,3alpha,5alpha,22R,23R)-2,3,22,23-Tetrahydroxy-25-methylergost-24(28)en-6-one 8.07 475.3424 13991214 Homodolichosterone 9.02 475.3429 14607932 LysoPE(0:0/18:2(9Z,12Z)) 8.14 476.2777 53480926 C04438|C05973 LPE 18:2 6.17 476.2783 C04438|C05973 LysoPE(18:2(9Z,12Z)/0:0) 6.70 476.2777 52925130 C04438|C05973 ST 28:2;O;S 11.34 477.3044 (24S)-24-Ethylbrassinone 7.12 477.3585 6-Keto-28-homobrassinolide 5.87 477.3585 134291 PE(18:1/0:0) 6.96 478.2930 C00350 PE(18:1(9Z)/0:0) 6.66 478.2940 9547071 C04438|C05973 LysoPE(0:0/18:1(9Z)) 7.72 478.2939 53480925 C04438|C05973 25-Hydroxyvitamin D3 3-sulfate ester 12.57 479.2837 78409874 ST 28:1;O;S 10.92 479.3200 N-Acetyl-leukotriene E4 5.67 480.2420 53477792 C11361 LysoPC(15:0/0:0) 7.62 480.3090 24779458 C04230 LPE 18:0 7.91 480.3096 C04438|C05973 7-Hydroxystaurosporine 3.97 481.1881 4616292 LPG 16:1 7.55 481.2572 C18126 Alectinib 6.23 481.2609 49806720 Thymidine-5'-triphosphate sodium salt 3.93 481.2900 1151|64968 C00459 LPS 15:0 6.84 482.2524 C18125|C05974 Taurolithocholate 6.05 482.2950 Taurolithocholic acid 9.26 482.2946 439763 C02592 [3-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate 6.06 483.2728 3300276 LysoPG(16:0/0:0) 7.43 483.2750 42607483 C18126 Liquoric acid 6.57 483.3111 131751571 Glabric acid 5.33 485.3267 75144805 Lucyin A 6.12 485.3267 53463576 Actinidic acid 6.95 485.3267 23132228 Leu Lys Val Glu 5.55 486.2933 (R)-4-((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-(sulfooxy)hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 4.03 487.2371 465402 7-Sulfocholic acid 4.07 487.2370 459070 Antcin K 5.26 487.3065 76008041 (1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 5.84 487.3430 12073157 (1R,2R,4aS,6aS,6bR,10S,12aR,14bS)-1,8,10-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 5.55 487.3430 45359677 PE 18:3 4.18 488.2413 C00350 Vertilmicin 4.47 488.3090 72822913 Asn Thr Gln Glu 6.13 489.1950 LPG O-18:3 12.70 491.2779 LysoPC(16:1(9Z)/0:0) 7.16 492.3090 24779461 C04230 PE(19:1/0:0) 7.14 492.3090 C00350 CerP 15:0;2O/10:0 7.52 492.3454 PA(8:0/i-13:0) 7.24 493.2935 131822342 C00416 PA(8:0/13:0) 6.97 493.2935 131822220 C00416 20,26-Dihydroxyecdysone 4.91 495.2963 13470434 LPG O-18:1 6.07 495.3092 LPG 17:0 7.67 497.2885 C18126 Cucurbitacin S 6.62 497.2909 4482419 C08806 Taurodeoxycholic acid 4.66 498.2873 2733768 C05463 taurohyodeoxycholic acid 4.92 498.2890 5beta-Cholanic Acid-3alpha, 12alpha-Diol N-(2-Sulphoethyl)-Amide 4.41 498.2895 Sodium taurodeoxycholate 3.92 498.2890 Physalolactone B 5.34 499.3060 53462649 Ganolucidic acid A 7.51 499.3060 73657196 Ganoderic acid beta 5.76 499.3060 131751396 PE(20:4/0:0) 6.21 500.2780 C00350 Esculentic acid (Phytolacca) 6.23 501.3216 73810253 3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid 5.88 501.3220 13857524 Ganolucidic acid B 5.46 501.3216 73657197|20055994 Medicagenic acid 5.22 501.3222 436072|65048 11-[3-methoxy-4-(naphthylmethoxy)phenyl]-3,3-dimethyl-2,3,4-trihydro-5H,10H,11 H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one 3.45 503.2340 Desglucocoroloside 4.72 503.3014 15559187 (19R)-9-acetyl-19-hydroxy-10,14-dimethyl-20-oxopentacyclo[11.8.0.0<2,10>.0<4,9 >.0<14,19>]henicos-17-yl acetate 4.62 503.3010 4008455 4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside] 7.29 505.2649 85227631 PE(20:1/0:0) 8.27 506.3250 C00350 LysoPG(18:2(9Z,12Z)/0:0) 8.39 507.2723 52927437 C18126 PG(18:2/0:0) 9.78 507.2720 C00344 Deuteroporphyrin IX 4.42 509.2189 PG(18:1/0:0) 7.09 509.2880 C00344 LPG 18:1 5.76 509.2885 C18126 Carindone 6.17 511.3060 101316738 Glyuranolide 12.75 511.3060 131752447 2-Stearoylglycerophosphoglycerol 7.86 511.3041 45479454 Sulfolithocholylglycine 4.21 512.2687 72222 C11301 Sulfoglycolithocholate(2-) 3.96 512.2682 3623888 PE 21:5e 6.74 512.2777 C00350 NCGC00380931-01_C26H42O10_ 3.82 513.2705 44715368 Cucurbitacin I 6.09 513.2858 2888|132201211|5281321 C08800 Taurocholic acid 4.51 514.2844 6675|7544 C05122 taurohyocholic acid 3.82 514.2840 Taurohyocholate 4.22 514.2838 131750644 C15516 Cucurbitacin D 4.92 515.3009 5353546|5281318 C08796 3-Hydroxylup-20(29)-ene-23,27,28-trioic acid 5.81 515.3014 Corchoroside B 4.72 517.2807 12303931 Ganolucidic acid C 4.81 517.3165 14109400 Corosin 5.07 517.3170 286498 Glu-DCA 5.04 520.3280 7,8-Dihydro-3b,6a-dihydroxy-alpha-ionol 9-[apiosyl-(1->6)-glucoside] 4.88 521.2598 85253057 PA(10:0/a-13:0) 8.48 521.3249 131822262 C00416 MGDG 14:0 4.03 523.2754 C03692 PG(19:1/0:0) 8.20 523.3040 C00344 LPG 19:1 6.82 523.3041 C18126 LysoPS(18:0/0:0) 6.98 524.2988 42607474 C18125|C05974 1-Stearoylglycerophosphoserine 6.53 524.2988 74819135 L-a-Lysophosphatidylserine 8.02 524.2993 LPC O-16:1 7.61 524.3358 LPC 15:0 6.53 526.3150 C04230|C04233 LPC O-16:0 8.26 526.3514 Milbemycin A3 6.30 527.3014 57369723 N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine 3.60 528.2631 259 C01324 LPG 20:4 8.69 531.2728 C18126 5b-Cyprinol sulfate 5.00 531.2992 53477904 C05468 NCGC00168838-03_C30H46O5_(1R,2S,5aR,5bR,7aS,10R,12bR)-2-Hydroxy-10-isopropenyl-3,3,5a,5b,12b-pentamethyloctadecahydrodicyclopenta[a,i]phenanthrene-1,7a(1H)-dicarboxylic acid 5.72 531.3327 10096940 2'-deoxyguanosine 1.54 533.1860 187790|638 C00330 3-Hydroxy-beta-ionol 3-[glucosyl-(1->6)-glucoside] 6.84 533.2598 131752203 7,8-Dihydrovomifoliol 9-[rhamnosyl-(1->6)-glucoside] 6.02 533.2598 85219381 Phe Ile Gln Lys 4.30 533.3093 Mozenavir 6.23 535.2715 9958826 Glu-CA 3.80 536.3230 MGDG 15:0 4.85 537.2911 C03692 LPG 20:1 6.60 537.3198 C18126 Cholylmethionine 5.96 538.3208 145997943 PG 4:0_15:0 6.08 539.2991 C00344 Cyclic ADP-ribose 1.06 540.0538 22062770 PC 16:0e 8.15 540.3301 C00157 LPC 16:0 6.91 540.3307 C04230|C04233 AG-041R 4.32 543.2613 2-[(3R)-1-(2,2-Diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide 4.55 543.2613 9893626 Asn Arg Gln Lys 6.16 543.3009 N-[(3a,5b,7a,12a)-7,12-Dihydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]glycine 4.02 544.2586 101602537 Morellinol 9.66 545.2545 71406 Methyl pyropheophorbide-A 6.64 547.2715 MGDG 16:1 6.12 549.2911 C03692 Lys Glu Phe Lys 4.31 549.3042 Tyr Gln Leu Lys 4.03 549.3042 LPC O-18:2 8.22 550.3514 MGDG 16:0 5.85 551.3067 C03692 Triterpenoid 5.84 551.3043 451674 C06085 Lithocholate 3-O-glucuronide 3.67 551.3220 126511 C03033 Vignatic acid A 4.99 552.2710 85210698 Ganoderic acid Me 10.21 553.3529 13969079 PE 23:5 4.97 554.2883 C00350 LPC 17:0 8.50 554.3463 C04230|C04233 LPG 22:6 8.32 555.2728 C18126 Arg Leu Asn Arg 4.90 556.3325 Asn Leu Arg Arg 4.51 556.3325 LPI 15:0 6.88 557.2732 C03819 SL 16:0;O/15:0 12.65 560.4354 MGMG 18:2 6.93 561.3290 Apigenin 6-C-glucoside 8-C-arabinoside 2.66 563.1410 131750832 LysoPC(18:2(9Z,12Z)/0:0) 6.59 564.3290 11005824 C04230|C04233 LPC 18:2 6.77 564.3307 C04230|C04233 Mesoporphyrin IX 4.40 565.2815 PG 4:0_17:1 8.15 565.3147 C00344 PG 3:0_18:1 8.31 565.3147 C00344 MGDG 17:0 3.82 565.3224 C03692 PE 24:6 4.24 566.2883 C00350 LPC 18:1 7.78 566.3452 C04230|C04233 His Arg Lys Glu 5.09 567.3009 TG(10:0/8:0/a-13:0)[rac] 9.47 567.4625 131779004 C00422 LPC 18:0 6.66 568.3620 C04230|C04233 Ganoderic acid F 4.75 569.2756 74028538 PI 15:0 3.59 571.2520 C01194 PI(16:0/0:0) 8.98 571.2880 C01194 LysoPI(16:0/0:0) 9.35 571.2883 C03819 N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide 4.02 572.3242 DG(18:4(6Z,9Z,12Z,15Z)/15:0/0:0) 11.37 573.4519 53478158 C00165 SL 19:0;O/13:0 6.02 574.4511 SL 15:0;O/17:0 8.91 574.4511 SL 18:0;O/14:0 9.62 574.4511 DG(18:3(9Z,12Z,15Z)/15:0/0:0) 11.74 575.4675 53478142 C00165 Asparagoside A 9.75 577.3740 440454|15929155 C08886 Cer 18:1;2O/16:0 9.65 582.5103 Cer 17:0;2O/16:0;(3OH) 9.74 586.5052 Cer-BDS d32:0 10.21 586.5052 PC 20:4e 6.54 588.3301 C00157 SL 23:0;O/10:0 9.09 588.4667 SL 15:0;O/18:0 9.94 588.4667 Urobilin 3.63 589.3026 440785 C05794 Mesobilirubinogen 3.56 591.3188 26818 C05790 PA(18:1(12Z)-2OH(9,10)/8:0) 6.43 593.3455 C00416 Trp-CA 5.16 593.3600 LysoPI(18:2(9Z,12Z)/0:0) 7.67 595.2883 C03819 LPI 18:2 7.50 595.2889 C03819 Asparagoside B 8.14 595.3846 131750847 Revefenacin 5.57 596.3242 11753673 Cer-AS d34:1 11.52 598.5052 10209553 Torvoside G 7.84 607.3846 4290702 DG(PGE2/0:0/12:0) 11.49 607.4215 C00165 Hexosyl LPE 16:0 6.26 614.3283 Cer 18:0;2O/17:0;(3OH) 12.64 614.5365 SL 18:0;O/16:1;O 10.04 616.4616 Cer-AP t34:0 10.00 616.5158 25201286 3-O-(beta-D-Glucopyranosyl)-soyasapogenol B 11.62 619.4215 Bafilomycin A1 8.13 621.4008 2287 DG(13:0/0:0/PGE2) 12.21 621.4372 C00165 DG(PGE2/0:0/13:0) 12.09 621.4372 C00165 3-GluA Soyasapogenol B 5.31 633.4006 51136552 NAGlySer 15:0/16:0 9.71 639.4954 SM(d18:1/12:0) 5.75 645.4972 44260123 C00550 DG(i-19:0/0:0/20:5(6E,8Z,11Z,14Z,17Z)-OH(5)) 12.47 671.5256 C00165 SHexCer 14:3;2O/12:1;O 3.74 676.3372 SM(d18:1/17:0) 12.67 715.5754 C00550 Soyasapogenol B base + O-HexA-Pen 4.95 765.4440 71264311 HexCer-AP t34:0 12.64 778.5686 Hyodeoxycholic acid 5.43 783.5770 9963687|5283820 alpha-Hederin 4.84 795.4540 73296|267360 C08954 Bile acid 4.32 815.5680 303 PC 15:0_21:2 6.37 830.5917 C00157 PC 17:0_18:2 8.39 830.5917 C00157 PC 12:0_24:2 6.89 830.5917 C00157 PC 35:2 8.16 830.5900 14818910 C00157 PC 17:0_19:2 9.72 830.5917 C00157 PI(16:0/18:0) 4.57 837.5490 C01194 PC 16:0_20:3;O 6.62 844.5709 C00157 PI(18:1(9Z)/20:3(8Z,11Z,14Z)) 8.57 885.5498 C00626 PI(20:3(8Z,11Z,14Z)/18:1(11Z)) 7.62 885.5498 C00626 PI 38:4 12.70 885.5510 138227586 C01194 PG(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/a-21:0) 6.23 885.5493 C00344 (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid 4.65 941.5120 44715452 Soyasaponin Bb 4.70 987.5170 5087640|122097 C08983 METABOLITES_END #END