#METABOLOMICS WORKBENCH ZhangZhiwen_20250303_183539 DATATRACK_ID:5694 STUDY_ID:ST003817 ANALYSIS_ID:AN006275 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 POSITIVE 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 P_QC1_240929222222 P_QC2_240930011652 P_QC3_240930035537 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 2-Methylimidazole 29527842.854459 44878270.876637 91988463.551818 47119932.831860 43758341.833554 50511372.111306 32011470.311074 35667924.674457 35696232.915043 29555307.089940 43263715.152577 56309928.129468 35554081.212169 64603895.861597 33601432.793291 22922706.772635 58735964.185693 14674788.098540 73575939.387597 57844267.778960 49587142.684772 Dichloromethane 271287043.745404 235212983.546041 236980460.899532 543468678.268912 396141131.220805 419088603.727738 389352265.114517 390741189.331815 391606615.958410 291163755.496429 635982932.874858 660696697.247870 351895036.407244 206453008.909817 377217306.326042 160536785.014345 210998597.376192 357192632.072086 400609647.328091 509671625.110898 547993265.154292 Piperidine 1515490765.396170 5501532199.608080 4110206062.420870 397909886.601670 1667612005.110430 2079350242.436070 4108592907.268270 4108465222.929950 4177260714.811860 787950457.851664 3349691295.039480 5775481702.483880 4741505473.502390 6767410970.146000 7447273573.934740 5516684245.141770 3550852289.521600 3031796908.135650 3512985006.360530 3939162102.962960 2015180854.468920 Gamma-Butyrolactone 54872118.017884 29583012.227454 53636901.550017 85479528.521868 37082799.886619 45186290.252638 50647726.040161 50456249.173229 50851427.109074 77945762.187547 21757162.921090 25078132.388964 51301879.452983 54094976.352199 55736647.458569 81716523.022868 50673169.601599 72070094.842629 67361957.052925 47350519.891086 27273210.113794 3-Methylbutylamine 15423954.116885 12458074.602777 6181127.812 7894156.64 35552457.938869 63667216.521110 17786789.210115 17789451.778657 17538654.092522 8102264.15 10191463.261237 17139819.059109 9192968.728 5920391.166 13696183.791212 17242743.883022 31212127.903524 9825773.998 10244681.045798 9668681.377 169728718.169562 beta-Alanine 507428707.008814 1291344633.477940 519731956.303272 265590205.828591 663703683.659221 529386363.634525 362422814.048781 358018979.708889 358945416.165969 607823096.312942 370988665.170255 583693114.103410 310631575.738527 308346999.202125 1083891589.932530 1303703682.050830 756831384.481543 500639694.615839 345980970.411967 498773074.343611 485160116.131882 2-Methyl-1,3-cyclohexadiene 52182877.817814 22957616.519350 49545623.416818 36645531.344598 48153800.744030 42035074.945099 30729231.203897 40638732.890327 40772173.571355 52552997.317726 25549382.827221 48292373.456603 32223936.951542 35690776.868205 48190401.824028 33550601.133724 22773314.484074 22447091.801524 22098525.753748 33850184.420637 46832741.806453 2,4-Hexadien-1-ol 2231495109.848900 2228489206.364770 2381373476.127360 2458842674.609640 1119470439.305610 2008294198.339790 1382863572.953690 2078052371.419710 2086477850.005510 2526833254.141830 1975003697.376060 1144439683.671490 1262123720.707010 0 1183457548.752780 1522863568.198020 2226634336.469630 1182334940.194570 1462358830.343040 1197535974.893880 1122289152.071810 4-Methyl-3-penten-2-one, 9CI 1988120724.894470 1066138269.066810 1175707650.176410 1091449289.283190 839642889.832324 6566957253.201480 6117365883.117470 6159071613.476800 2680264086.342110 3562435018.679260 1290865436.985000 122085756.268990 7387063171.745860 3420332978.435570 6572031202.099340 6853077926.269310 1128601617.838140 1297122212.744560 6641119974.816130 9162500959.313320 2930867983.415390 4-Methyl-4-penten-2-one 1987757098.926550 2016391294.130990 2047110231.289950 2075340047.730550 2109692616.879640 2150736496.898290 2053095597.891290 2043336244.600830 2053063605.453480 1870904957.850910 1908702521.224270 2075739930.563000 2071256899.734710 2071826617.335420 2020870161.208290 1952199543.834670 2124957631.774430 2063784083.971110 2046568309.444720 1929524075.467490 2107674663.661270 (Z)-3-Hexenal 1750997716.399280 1320998581.052100 1459599009.905250 1119345259.469750 1736427812.887560 861686539.872333 1060585050.561410 1022238115.468560 1073640073.441080 815692631.995320 1146832808.295440 2027221193.371180 1599954263.258020 933645627.312152 1448866701.003170 998750733.030735 1637979680.746440 480115157.055323 1656253203.229000 1368845707.043240 1061708066.677370 2-Hexenal 1014555574.871590 1378325401.138270 639892563.432687 1152858813.994830 1144173787.399030 1401833330.333270 1337929072.819850 1338704371.213000 1141471850.396540 897519554.734293 1758504420.728280 1054221496.590050 1429121620.968710 1258549750.119520 1712260157.519300 905139865.963753 1211717788.674410 1532327457.631990 1177941291.892070 1471755949.445090 1902533452.980100 3-propyl acrolein 1971251183.881690 1334678687.184720 1497396124.253750 1318449192.839410 1779864366.802310 1576012953.095020 1543176044.252950 1752941504.365980 1749820030.748200 1602597631.276010 1415583111.633280 1366772839.420950 1679359162.793990 1842408643.849220 1663487715.776610 1657076163.000960 1542291419.400680 1403024005.264120 1152427416.690110 1353752492.419650 1575822800.269660 3-Methyl-1-pentyn-3-ol 982616443.719019 811666355.543521 1103112770.422600 1136930828.095580 1702098764.853980 1467916774.528410 1090519201.718290 1089555357.456010 1127712214.886460 919374724.822551 1011932424.762150 1991699855.413850 1838813001.414890 1464231523.026950 1685946322.419730 965835534.967912 671251422.457098 905718027.730936 1316056742.527700 1106254427.187910 795630577.686900 2-Methyl-2-pentenal 2579590559.303720 1867667468.773350 1992495335.764640 1747875614.333040 3122151300.687800 2689260957.069650 2072125098.987580 2072133173.719410 2063669780.076580 783743500.825821 1923677368.661680 2241481602.251530 2163176779.434410 1827158421.336450 1427965969.377150 1447435459.505920 2520324064.707940 2438716776.910980 2419573091.090100 2082421760.638880 2699441358.857060 (Z)-4-Hexenal 648407526.658783 690840165.876726 707515572.453839 714066673.989995 772780734.323227 742465888.398628 693361210.557563 726967054.454242 693384342.850606 673614603.037028 690152787.467763 756993661.492129 723480304.377442 719519552.907289 707015444.836128 632750282.109203 669351635.094377 677966810.643517 717438660.159937 707114275.086985 655317754.899609 5-Aminopentanoate 113854148.468053 102384890.841010 57231291.094572 348407288.461133 61043113.275336 120322328.697629 137691426.238801 106956257.061647 106800943.278913 88214680.867817 193707414.153714 246038050.345922 220648539.917440 44773640.730369 530831479.405522 133364495.325387 40219959.065163 51123190.086095 27476539.889555 103862713.317249 33062250.302935 2-Piperidone 271551051.457734 180808263.365227 97077466.930455 660810049.341926 66934197.731729 261182800.255664 265348112.887591 266227110.678219 265347810.507305 177895118.442311 294466142.045412 445358696.330024 385840731.918658 95685114.961694 907421888.826200 168157238.158818 106510150.142105 51414800.484829 32493209.677484 260496582.520466 96236071.004091 2,5-Dihydro-2,4-dimethyloxazole 24014792.322591 17532592.577749 24173253.225452 271323950.941397 32452913.253802 58599930.777074 22688631.574317 22672035.238311 23359293.272718 34271705.215776 48216386.617489 32731295.112229 22165872.685338 17375133.062564 16795534.798872 15078941.687331 16018403.840495 27337215.453384 13440460.584101 16918918.715329 37065298.913417 5-Aminovaleric acid 52741557.572900 42467674.953029 66413735.948031 55722127.573808 38572048.548255 30321799.242550 53523715.143497 61739659.179527 61881909.456261 74035218.252956 47226050.454284 57930962.307903 62500014.454756 58033680.109883 69541387.700219 65574998.611023 60879114.356744 47841164.295127 67274964.762468 60385588.146452 54070838.235792 4-acetamidobutanoate 158550520.250377 111543522.229915 76539270.620936 148221190.268247 128578085.840611 148007005.861759 141557759.951907 141678051.037734 141020666.356889 145398752.413444 115331652.373287 149146295.267815 145279093.157532 126470126.298804 140754443.895402 146008452.176538 151796199.946642 97015507.767966 146504479.877092 98077597.345032 98768754.683399 2-Pyrrolidinone, 1-methyl- 64129848.643406 119523868.059429 54928963.004463 66497877.876093 143593502.148651 78065173.115323 91729971.235058 100154228.144885 92784274.948798 140645918.275980 73016498.294435 97177571.379635 55390083.662235 61508551.219355 106930630.129107 90724089.748045 68097380.582583 102183134.646710 114983497.420344 94851335.109676 82191221.669538 N-Methyl-2-pyrrolidone 179779967.954425 99780851.812301 124477421.039530 85465004.160099 95224093.160298 70114885.082175 129340854.303111 118466045.162577 129364139.022222 52759001.491236 99136510.245718 143864729.765289 101277289.121214 109782587.619340 63095953.434315 55863915.070148 85707862.751277 60273300.198543 112814227.991231 137316192.318821 84259262.285206 (2R)-2-Hydroxy-2-methylbutanenitrile 209407904.758890 30690471.596248 178452940.174653 74850692.128508 39179711.086192 11251012.642796 50734323.083908 79682115.783057 104242200.330831 102479766.167651 17766332.344522 12837010.743799 3833736.976 87249466.690184 20631030.802169 201358613.985809 35169343.416267 89437215.115314 186625718.915753 204928966.082965 213076837.186887 cyclohexylammonium 2460814596.920680 2429480829.671980 454840588.679893 2401245065.878610 2775172106.809660 2366194176.414920 3981341460.477550 3978862462.818290 4388050675.230800 3023865448.910150 2938641799.540780 3318241352.966170 4162553188.218710 4119270203.094140 3579785629.544390 5170244619.566420 2840827461.998960 9200426870.990240 3443815720.869950 3712078913.582160 3863454852.424260 N-Ethyl-2-methyl-2-propen-1-amine 6029085951.359790 4239927857.731620 1598804741.717390 1369387243.418850 4106540118.241780 4238955545.686650 4744402811.924280 5000236540.099350 4707006510.287900 3851669168.004990 9910302765.543150 6042454338.610760 7512829045.682760 4494136267.298100 3982521615.685950 5528915734.345600 5376681683.961930 3436410712.183060 10983097403.322599 4699144852.030220 4812379078.184940 1-Ethylpyrrolidine 5203914174.118180 13278159199.746599 4299208602.981070 8788787475.079050 3961910241.126020 5042511385.677470 6186128629.168960 5818702409.180750 6180225243.384150 13915583152.872000 6096977597.262000 7759425135.257880 4544506987.212820 10452568864.605900 5458264771.073750 6242023196.965100 4694843192.495200 3911998921.295560 5205503744.579720 7495768245.163600 3703508804.273160 Cyclohexylamine 6420685288.812770 6468969672.547690 6073483262.746310 7375004798.546690 7684378990.135380 7872142123.176630 5699198523.879050 5695704891.552880 6328996369.700960 6642301974.578880 10186759235.592899 6239118949.462750 7401419765.197580 8710168830.962440 5516929791.223490 7055654207.118830 5830728146.416170 5700135979.624430 6697709702.215490 7326659490.324860 6800594524.752610 N-Methylpiperidine 107244736.616890 98757260.586960 8602326.011 132390249.862335 215967127.595276 157876658.966298 99191119.617617 102079222.987919 102055714.953204 94103288.120961 49284060.567730 119166153.929191 106509908.807467 86247759.784255 101656952.020826 83670797.164581 105042877.840029 107380675.930808 100613051.946604 107474791.672828 73550056.990071 Succinate 162929960.286350 3919377.67 6186286.686 40827660.073477 0 0 26336209.742842 26886716.230628 26348402.228070 1975940.635 19051878.605069 67079028.917923 20980674.009044 2809998.693 50053812.486567 3652358.464 3850402.613 0 0 51247747.196363 37893890.839846 2,4-Pentanedione 12649155.907829 32332429.857405 866846.1524 36977823.635106 35411319.947973 22119995.460302 21454811.030930 24900083.123057 21370072.960797 20631448.645819 22357174.415878 32961304.556489 34395533.475079 16780314.441206 39899747.935638 19098558.325190 31119920.521623 29141828.041080 14836173.689220 38821000.742136 16379608.819023 Angelic acid 106073151.886594 78545810.918273 67035802.332465 162984405.498348 45818416.652189 89919893.850354 114543609.693730 114537705.883585 115352119.616365 164522399.782087 141216619.221783 121394682.519020 194061994.367687 71226839.218317 170908722.467245 110684097.405382 63798408.335828 45060802.068967 143901940.172111 215093874.652955 93135376.051229 delta-Valerolactone 488348539.058635 295349833.513029 118065309.750137 1190526793.014350 111131478.854140 430803315.385232 460620490.001439 465299573.275415 465302421.377591 184563378.919267 294901144.491363 792051649.776943 690362371.951198 105582019.145459 1655465666.413660 167201761.937272 150221885.036236 56789119.363015 250320656.745615 357434052.521877 166685720.065597 Methyl methacrylate 26529711.779307 37076729.276927 28364535.097523 32485744.142156 44332948.555416 53989124.257031 29334896.031578 29706341.292858 37893446.772199 30403449.345125 26244325.789846 29700146.815642 30519817.802937 14344182.179350 35848102.484236 29896556.501722 83843705.604717 28443439.011591 54580883.482092 49100363.534601 43401710.433122 L-Homoserine 26357026.319709 179465727.848621 177124553.495676 18798542.848670 50225354.832144 29796297.811183 122600467.289922 121547255.403277 124317518.474531 27448949.371273 29883012.757252 57624064.559359 111676505.113762 180930006.166558 15512344.827802 7318574.211 232681291.840893 140844506.738573 129875847.136869 94429869.632869 34344992.097838 Triethylamine 148909390.693306 84953056.546294 187500217.460352 192404095.101484 158266909.429903 426435702.659001 150600331.174340 153652242.963066 148313735.829126 302214394.103167 91993631.452888 128472475.928802 218369801.551506 212183807.913897 191563839.889917 90093575.850288 91939962.193127 169512678.862116 32613053.579175 106948542.646083 158919646.931355 Dl-Phenylalanine 89011215.013244 304251972.804507 194123796.335071 61085759.645810 92791563.031167 122976188.393601 188132511.538634 189105510.064693 188136996.112823 138769364.543011 144001402.579833 158280351.776901 223750641.241058 337210435.211953 338078571.363576 224261110.627332 159794046.716578 148482702.996493 130447663.550830 202082234.255601 93644122.405441 Cadaverine 1838452.272 4377204.675 505614.7726 1568209.769 3291907.588 7281524.577 20852941.521659 20852823.476521 20726033.725457 10867626.754694 27079817.249714 35480024.421479 6015584.463 77691541.766512 54897845.974536 352372.1721 187657.3736 66802.88083 8238475.193 1795002.72 8733154.505 (±)-2-Methylthiazolidine 44609528.153457 84595050.357705 53941873.935606 18990163.649760 36334931.894530 45420266.472683 44834802.034337 45633286.854044 44834491.598606 73990355.855096 40782313.236418 64474498.867695 85853387.459655 99291883.224756 57040435.895011 77972507.596994 59706575.964520 38470259.532884 21606968.755431 33451626.094397 17625881.959969 (R)-b-amino-isobutyric acid 4462037.471 5892663.687 5396334.904 8688678.522 6293912.847 7665807.353 5401317.408 5483895.227 5401286.165 6037539.73 6424509.496 2017350.566 5663153.41 5346803.763 6146145.773 5784840.206 5901847.038 6600038.783 5463120.755 12858460.464915 7434196.737 3-Hydroxy-N,N,N-trimethyl-1-propanaminium chloride 4870589275.114620 2672695853.804000 2455099836.997020 1001729116.777700 1531498318.812470 1406191887.954700 2227585232.413650 2247612491.576830 2227571360.775590 2672803914.637720 3092994935.413810 4484782149.830660 2954456585.991610 1952875590.992750 3726395020.861590 279737693.382230 1066448361.349860 1879351612.487740 1121806084.683600 1873879058.418670 1788164116.042490 2-Phenylethanol 18123154.602819 32717788.989126 40483043.583572 38958448.080291 38382561.535357 47611242.927046 38699405.568208 41099733.124030 41068098.799216 39164189.454278 24281622.339054 39516088.919530 53756475.912285 31707315.060158 84086706.219947 67272618.661215 34094772.235004 34215935.005150 52604136.357466 42827983.466888 16662155.527540 3-Methylbenzyl alcolhol 29307057.740407 47615469.435879 52716748.469646 100481464.271253 62589561.706323 96757645.358165 67820801.027151 69748395.952976 69718667.598367 57574906.003883 40775717.795331 68035723.595654 54129051.567703 80296088.734061 92408406.383789 98899286.763904 60222843.673836 57744454.014526 89298343.221003 91862085.132872 27528808.611609 Styrene 7770758.057 11390833.075471 11558384.493071 2192016.204 8035492.324 6831059.37 10477633.189536 10236613.018665 10238492.937587 3565472.968 9391576.078 9526207.645 10831549.084411 14537580.306057 15350288.844990 10718729.507159 10400522.108387 9668784.1 9622194.916 10007927.335040 7658268.629 Serine 41737680.331684 82467049.317634 115679468.374504 65474985.298949 48082964.321729 90200329.927811 90477654.941262 97005536.777388 97037794.687479 106098931.879503 67787833.845343 91195008.913925 155884773.245649 116874118.914680 74470801.932320 26629553.107103 64293652.279769 37682189.708478 76824880.258417 109023143.187407 32897961.797033 3-Hydroxybenzyl alcohol 20475781.841728 25915132.836052 20634247.764039 22976132.626282 22323936.046973 23222422.258435 25679380.103670 25221326.276455 25685454.439736 18857489.615008 21554799.127182 20329923.447853 35771449.728779 25607810.247795 33035446.331321 52446344.150229 22132626.659714 20211439.616929 22204251.654025 28946731.294416 21556806.991508 Benzaldehyde 50747231.496817 20944706.555845 19074462.301577 108948611.119673 30554566.116226 24446158.355366 43820077.426077 42564587.952162 43820046.953362 22451978.572143 47699957.389820 29662957.303672 21343752.915266 19166463.498678 85379607.229109 17315570.837892 19896067.405579 20293448.454803 22906226.298451 31553017.887327 25609066.050226 Hypotaurine 7735962.228 7371861.448 14804204.263036 93743681.555542 9907523.945 31915514.564713 29838732.394831 30060147.474488 29252173.048527 51761669.515259 92143022.773303 46081479.425762 32731079.728795 13166524.734060 46225274.869927 14505880.544594 2610789.704 8799848.509 38276609.575239 49844065.742477 4267322.228 trans-Allo-ocimene 38087089.076815 37928871.135821 48558613.108816 42721325.578398 43003515.474345 112378070.041397 48707140.188931 47949896.695666 48705842.690879 49271056.301150 41670910.380502 53431774.920483 39345647.054219 48135637.335659 48538344.391020 51649641.984935 37194230.459725 46169315.787289 77280608.771861 41401800.422814 48331006.088912 Vinylcyclohexene 28696713.038887 34885890.257113 48161229.384875 35348742.982729 29227561.205042 30335165.416099 49550299.906456 49554018.910535 49938535.560628 71950412.880265 123333491.494261 42138498.858391 74589741.610429 88181056.809220 77490874.464820 37399631.512991 34261415.999120 33694051.179897 50847283.615746 45504499.574451 27794035.743354 3-Propyl-1H-pyrazole 103043537.754367 53320770.485023 73459225.056369 58621899.719729 64691851.554224 80490754.543022 66588060.499574 71889809.264416 66394340.969802 63758204.307055 71754021.721876 67493732.374543 58972843.292237 77470614.115069 54088892.512572 55547249.008877 78732607.252529 122506195.149864 59956870.959526 51985799.893609 49787591.379699 1,7-Octadiene 24130170.958478 21118275.864405 33858719.744919 60819619.067460 15166376.489516 75367399.116259 40194636.091242 40196971.893039 40532127.240078 72920096.286177 36088143.591145 53392076.215668 36309795.882869 42892765.851130 43036457.934553 40259616.116508 20586684.115978 36658426.499073 41791131.080647 35311026.356436 31074453.890918 1H-Imidazole-4-carboxamide 124835891.577837 279765813.478968 392229049.671619 134210533.907135 48986915.040598 60617365.122780 326625589.392996 326671050.454118 332184115.178012 279448095.905340 324880886.322917 222283078.139893 232327829.273050 585072703.733298 680558575.304783 458617832.968144 285483636.694158 369961864.522156 311697072.505565 652614414.602549 194209937.192567 Cytosine 247643354.570826 152168098.127568 260119890.665281 147637860.463684 105119406.092710 79558544.185518 269235738.350652 272983619.345329 269228225.723899 188633381.110272 213924741.277810 201603563.561433 187431378.957495 273436633.318651 422419780.851082 351491419.962464 381182677.565207 361094587.795922 641096778.523390 526773683.723413 449832915.700636 8-Azabicyclo[3.2.1]octane 408743049.371935 160460544.024683 173592761.719528 179369028.752110 168938973.431420 229399612.951533 183245023.456993 194769317.936437 198578290.365215 167469920.264035 179295956.800616 105902717.890584 169831099.846065 157408356.610359 154525697.403997 143593073.637641 139653729.320902 156372258.955972 190521492.905035 203973106.027951 184326800.292661 Quinuclidine 250472107.006453 202196220.120641 43426871.097365 57975920.783123 211077469.651949 159433960.202379 213213118.771319 211602167.150568 211601536.503968 237704253.945453 415211289.557164 139753417.076034 218787425.209682 196332727.966588 243563656.237057 189304878.825104 128339302.086927 691224541.693061 418736202.185821 195646268.326438 223429193.340806 Pyridazine-3,6-diol 150455135.870753 383712035.066182 427973526.804651 207137659.740913 121470818.584172 157125127.259798 363829698.716744 370088208.332576 370093576.550367 241251329.925221 296598262.012523 247988647.491059 281937412.692731 376357541.113166 449325657.314534 687026261.713979 499509458.332555 310315555.412869 320219437.743069 245177437.606852 200564993.830070 Uracil 49682205.933443 137469802.364420 83080541.574972 61117924.169974 67644803.311576 85791019.351700 79190577.243065 90433795.847531 79598874.267524 86247497.856078 65189916.844154 84568422.135978 111430168.842591 162710460.585771 206852148.263665 231828005.752385 127039313.116754 91215439.547165 94185007.871455 86657928.880987 78700639.675129 1-Pyrroline-5-carboxylic acid 37319799.444027 56050290.442560 78878561.565158 54158789.845160 47096438.437183 87635614.839550 60751391.946368 60749773.984326 59653561.285332 65788741.520514 61140253.046879 29880471.613378 57113333.867486 52649487.053317 72874477.428298 54528889.858003 81990594.838285 57837298.003499 35829293.882222 30960805.481802 40155568.053401 Creatinine,anhydrous 457048596.851757 384362586.463415 416070223.637958 156424853.967600 459504910.306090 774970733.062823 313390482.812149 313383198.436339 308493950.559769 235949648.837067 199000680.148723 175182030.469811 315007247.147888 281262709.753154 869272920.669282 260341849.315660 185336248.436189 149858257.053128 281244995.628665 250483851.413842 120445813.104507 2-Acetylpyrrolidine 6723559.186 16747257.442253 15291413.590079 15528945.740250 19028924.690563 11886628.129952 16430700.578648 17001776.190297 17005454.703133 17860928.789858 9710886.955 13183188.820978 18048152.541048 10729102.850869 17138317.830166 14631318.485506 8052933.475 12644338.308474 17724019.237744 12177289.717296 24283979.585470 2,5-Dihydro-2,4,5-trimethyloxazole 48573067.861843 46128625.177908 47922535.163028 71407766.730562 39163847.211923 74578813.102820 62462699.086544 61921306.400345 62540077.852383 75466024.785456 61607403.224287 71929119.140993 66612891.005155 64162357.892224 69923247.821096 58678335.202227 40652010.573125 57784167.889057 61504238.219014 58038761.840554 48756778.525347 Cyclohexanone oxime 71867621.212981 78734434.297138 83140822.829669 108970165.731208 78372172.927443 107080580.777772 83104624.255341 83044639.183493 83408843.362211 104121819.046595 74736724.643454 118362285.993688 73847282.902059 91704280.636838 89645185.904134 77999871.209762 65301626.983270 97919745.974513 79616760.623813 76760766.381005 101026336.768204 L-Serine 79454218.519105 82353558.434933 135483208.026061 102753918.439763 29222327.104056 25335013.418525 78299691.854039 74704795.897216 72634622.680854 42512748.249155 103779718.514824 20677843.952665 33493668.574693 101519443.284506 123959193.592563 57592808.674612 82577368.011409 71181113.484711 38553373.954605 84341342.445175 28406082.546685 1-Ethylpiperidine 593912348.301853 555012605.574564 747660339.876504 570564233.384255 448852271.574023 562959826.006634 546065026.414618 546022588.156535 519184404.026290 571718037.380875 543522674.733458 566280202.870597 564221114.986618 540661459.044716 436660973.212964 450873771.585227 454184105.369980 650804017.364150 659368632.553425 491717962.526680 544661848.273148 cis-Acetylacrylate 98364572.693148 76505318.572425 135990297.609910 155956541.886844 40511560.491733 56149527.836263 21771368.661803 24058699.756776 21581520.929091 162543399.070696 74002112.410752 28468920.388330 14980836.274191 177741812.941962 200046947.663766 243471101.995099 97306628.778269 159183705.413702 21070586.698654 21546405.573394 58934806.143236 Glutaric acid 48807641.054745 32448864.805078 61453030.334276 81270752.464890 31846560.280053 76767966.762318 57155781.212340 59449551.142926 59495646.985860 80014426.177904 10085295.423334 51373225.468754 187127723.985965 76095315.727178 89105981.839796 105494430.710479 20057960.998020 73609484.689182 232053210.566476 34607183.921203 30181728.983909 2-Oxovaleric acid 626216603.589391 198069309.229040 546755914.985080 1020093841.928020 370763619.817004 369561128.420222 483260972.568419 493865220.131601 483353748.287498 924604064.175620 112103154.350264 100202646.233489 569554270.159101 645117067.015901 586365193.455204 962417938.835986 435558991.829031 871698408.510827 805543680.152511 433436290.475983 149774160.938225 N-Methylhydantoin 21351394.882015 13918722.092916 15363479.300429 16786815.330649 17488238.438805 34320402.779608 8726240.249 8751380.019 5628971.825 22424820.070043 38431287.167489 36517122.505066 19717455.498277 17070534.869172 35692818.318692 13403030.353615 16302157.841327 10338538.810451 5631315.115 5011407.271 1783013.272 ε-Caprolactone 1873655.163 62615269.909843 57516259.995964 28123439.949449 4368236.123 1948446.746 55622120.360400 57156023.619732 57166588.360685 40532420.281462 45682684.924882 45625618.390024 62795726.926466 56018142.401439 41715230.761555 68436508.362595 43640738.278379 44443494.421613 95983322.782361 60668791.329340 25317175.278147 4-Heptanone 137768915.763267 268899205.146804 300655685.786747 312359746.208368 155140837.423263 151127117.876481 122427398.671913 122308363.498737 64328639.177379 131323739.261219 112556742.857648 145110683.527341 64884498.650670 147155385.334306 108977622.336358 325923634.260305 48837556.620751 148903022.144295 152291564.931611 56232582.179427 129959449.919565 (Z)-4-Hepten-1-ol 37220019.725907 38415301.716757 88261337.667155 52763139.449917 41684486.984174 41204035.071814 42373746.235766 42422146.621946 44963937.744801 36174050.405485 36700872.231298 31357791.419444 52199696.976450 39269022.620861 40873914.189809 44143030.979949 58935236.157025 40649450.245018 32414210.979944 32997886.750838 42149702.259562 Ethyl isobutyl ketone 68172345.226129 75740299.009301 55134494.902446 49777617.999614 0 0 87283020.247613 74294268.042285 87176457.757851 50138959.195651 83740252.232147 88526705.778576 45403480.610393 89421705.657582 77917769.733141 78847023.332607 68192259.814371 0 78742487.577010 103277319.517613 0 2-Heptanone 64839057.278905 66070115.232359 55393523.674452 115717650.813348 69361960.255361 70512412.529720 62738842.333689 62786961.078992 51309160.343871 67630891.135510 66467903.905571 133197188.764055 73839485.838871 69141890.539180 67065183.345402 87909884.658005 51810542.678820 67687425.580654 41613798.648004 85031108.488226 72850652.266617 heptan-2-one 25475296.822279 27915549.755063 22123323.562531 29905230.989383 29041626.860759 29080250.948323 29135692.517680 29144850.624993 30371527.162470 28709429.608594 28326961.834160 31536326.451699 42275485.926792 26754764.689246 30190700.361948 38658916.176243 25443770.439995 25734841.209135 35956090.909217 90447571.502841 28062294.360369 1-Methylcyclohexanol 81004747.684593 83452528.535212 85440415.044375 80786152.071276 91889141.357409 89139012.679076 82434102.370522 82445949.601260 86983312.202833 80690345.116141 52810411.029035 85664836.273977 83678372.130243 88463320.961935 92083765.425629 82840571.377922 89490977.349582 86000334.734874 89194375.113616 84382666.476992 87774891.494195 Valine 3338191179.714710 4232785532.670920 3792086801.158720 5859913815.448080 4076149210.507040 4986483741.362690 4312997051.621310 4312934320.754530 4274462471.590610 3296487766.575900 3587918129.188440 4866669275.236750 5606431554.106630 4125808414.207900 10537107346.964199 4203865067.146850 2917370512.168220 2041406353.352810 2651883155.429980 4237503675.727230 2092707002.694100 Val 1972433906.309270 2710188321.587190 1983351013.816030 2332792574.021230 1276579569.472990 1301186751.149540 2381496185.660130 2605272849.545360 2378209445.965200 1543398187.238580 2639252366.240550 3012631569.271380 3908711551.013660 3059739032.532470 4648561488.365990 2586633636.634340 2496671417.466890 1356029978.547560 1398455348.897460 3020881498.309620 1046134723.729990 alpha-Methylstyrene 19834440.434564 46425308.810414 47045004.905170 45193508.774867 42068637.009639 68470308.918949 55611777.957998 55607404.601321 57290332.232324 47173462.911315 30268097.066359 48263223.280132 40640852.059653 69355360.650064 60150563.595480 78280675.007677 58556745.845886 49329020.926780 52188125.049543 50790519.920300 38129398.518479 Indane 29120760.514143 42053912.040822 70954122.017457 57625709.534185 51958899.708053 95775194.584001 59516036.741770 59901362.490455 59903719.962329 55660024.009546 55842397.067744 55606194.397408 46332438.430409 68276692.824478 93540933.986784 74761643.916683 49241260.534233 48777795.435919 74022909.529852 56457423.124598 30310246.083531 beta-Methylstyrene 28330454.221628 65344996.512265 67133441.280109 45890685.251870 11349555.543794 11786321.956512 62096831.063630 62995145.214868 62997034.295263 52828325.178603 53253960.689456 51396759.231693 99510464.354239 126127123.345643 64593447.455307 94992796.303780 60119788.236435 55862075.135213 102966715.376136 122895945.143363 32559706.822317 Diisopropyl sulfide 25104788.678149 97312113.099677 67021111.087096 18895652.331566 33112922.848193 45501244.330303 61293413.695558 61305582.353901 63252028.209302 39507769.253994 42938909.258437 51847647.347998 64127449.222621 109108971.041500 87778103.994577 88003117.711868 63552049.080695 47113197.409245 46718436.513673 60237600.285024 29138051.865409 L-allo-Threonine 15681253.729645 36220392.472534 34098521.206963 39324376.601763 12267266.780953 12272161.536451 35006603.055697 34778454.223145 34776748.959915 31685623.065120 38213614.357646 37045564.957742 57299326.261184 36170323.541557 40740675.446825 36752330.757958 35282952.855237 27376142.585106 45647322.114013 29986838.213296 30122311.883876 D-Homoserine 80070344.718525 379548980.579829 350157319.740205 205734377.319362 114855570.351851 121222352.282137 278262803.081732 272993293.567702 277480628.727648 226665034.407780 152723941.977738 169826587.062963 328353780.514583 343158747.345667 222034128.633192 333002007.876858 247449612.505902 114220121.448023 307157399.962454 260643219.385981 105300985.873380 Phenylethanolamine 1371225502.401060 4787452870.376210 3095461683.421800 937750120.093343 1390293226.744320 1886174138.997300 2936444589.040090 2944550782.857720 2936441235.683800 2260759408.334670 2293465197.314960 2434589304.106930 3516598585.431730 5357142967.637480 5389226779.421650 3780787368.815050 2500594594.607820 2298887732.805330 2008728331.299260 3115306977.468640 1428164611.859100 L-Kynurenine 14821823.342983 29774485.878582 32639222.437953 15073090.463019 19706230.360461 17274163.313822 25769789.077863 25738187.427831 25769857.242531 20917304.366412 24341070.522716 23511200.402052 25875579.370352 43770958.188348 505521859.794641 31257777.948992 23468983.209764 20948386.643143 18450990.027958 26510855.602502 14431441.645355 Phenol, 4-(2-aminoethyl)- 57966728.900552 61524753.041395 59900288.523760 54847404.019104 63412482.823356 58245848.382604 42298695.715586 53507825.152721 53584812.055165 68813903.639088 111746381.366093 57340998.819426 154313986.074384 39074180.331995 84170868.296934 215880958.915322 67513765.046248 57963213.825832 64757820.513165 56665353.914737 56356907.605526 1-Amino-2-ethoxybenzene 36759269.635513 35070228.996995 37245138.359965 36077936.400914 38518605.544036 45064178.670979 39498539.126569 42772568.356132 42772978.299542 35333112.770003 36911673.566625 36311098.204906 40660236.057888 6990330.159 43670344.429127 29790618.874202 33608750.891973 38366097.099323 41127986.159216 39719454.891737 41906422.444387 4-Vinylphenol 33658795.599434 29380122.201175 26483625.135044 30427716.491523 32709817.476955 33155277.856029 18629683.789269 18643272.694961 22114975.204475 27983081.788862 53061549.795476 38995906.582412 44015492.647166 23048030.856053 22210184.804915 22772971.137305 37411339.224312 36199293.746646 30018679.782629 36543447.255807 34810879.938404 Phenylacetaldehyde 132714914.438077 118303293.020187 113813473.895222 113979590.869907 133910829.167651 128409046.141485 116963364.902093 116963703.877898 116139048.220284 89669853.326926 118897523.850310 105183852.532152 133800504.437094 155811988.301010 35366482.916119 102230321.265682 52944335.390065 128486674.978049 124813562.905160 42784759.517064 121625742.297277 Hemimellitene 12835177.837486 28881767.569905 33823550.806920 52828458.069583 47021714.121134 70574119.373185 39635068.011770 39634816.161982 39106264.827503 41661614.955178 24732406.264779 36575879.884151 32716012.761402 43134902.937135 48807818.446465 51087070.536744 39546097.890373 37711626.212217 49698334.459188 48497666.233219 11618984.169151 1,2,4-Tris(methylene)cyclohexane 58031566.959960 86416049.647523 14237173.604684 34958493.964232 37662757.901669 38384941.429806 88594625.890066 90467510.356813 90464104.771704 143902799.579968 114138779.675998 110796469.744390 157050416.462686 134369172.324119 139034011.458927 80207329.131256 62207329.197848 53200908.754862 163871797.433370 79668721.719070 58842590.325565 Tromethamine 40129993.154837 42604622.184878 41135862.619787 38819253.917997 41995217.850608 41050069.661886 41956213.827350 41117882.568448 41112044.366691 39338389.672019 41999124.664827 44061479.887746 35648910.654031 46651368.092414 37865479.072865 36191035.107670 37477459.752405 37872967.943805 39428559.467079 37170646.723844 38488277.721949 Phenethylamine 4451863.147 12617763.938598 6905169.375 3354765.163 4952340.594 3177887.902 5751153.644 5703299.94 5750846.529 4962953.992 4051709.055 4121329.596 8440551.873 13669032.448729 15045537.642777 9702464.114 4005881.262 4065142.44 5127057.663 6616334.463 4466738.076 Benzoic acid 175241660.890601 147379762.136020 159794567.384391 313472706.090753 40175009.883589 21359672.738272 199070976.679743 199069266.065547 197506730.267304 257574081.317357 467989340.163279 299892018.889109 337464924.767847 195225153.897526 274183144.691184 240360472.539498 86969733.701669 141964764.251998 277687722.255579 353534708.444898 125201694.641993 4-Hydroxybenzaldehyde 6732276.958 42298481.282879 47673311.926333 15545182.514035 20841145.155469 157268.5012 37040486.122814 37842894.136762 37842892.773785 13813873.885803 19840512.828400 14387157.328753 34947169.362427 52836063.513536 93657235.019876 52960532.266756 40372567.732168 22956309.540206 29261374.904382 40722778.747721 36716302.400036 Salicylaldehyde 66424789.173465 195039224.027585 132120928.367776 52797507.182091 75463544.156029 100594137.163527 124818263.160909 124839572.448776 127038536.990840 89124925.868848 93701368.625298 117546030.261005 125597481.335035 212346656.380496 172798414.481377 170751464.729579 124826719.125462 103737246.531150 98664343.756398 127478132.582323 70430803.519625 Nicotinic acid 34008948.239414 70694822.041238 68585479.389331 26075629.077420 62716772.788826 25749885.471006 38175923.021442 42764813.445611 37367418.294238 38259330.108025 65275358.658890 18512771.079093 23668174.568990 65143795.909498 27124221.323229 84080349.652172 67809949.982003 63099955.474804 19164487.033999 40305645.928536 75188647.687700 L-Histidinol 451811569.609404 227537238.122050 296304281.259044 160601586.587885 520423050.517361 376147301.286508 164637911.007825 190067664.606580 189328006.351600 162295797.881036 216265396.134695 415600329.504376 326776663.606697 716107510.672822 376837246.471745 214130018.752980 257593820.423697 397413862.046116 670255886.074198 374127271.708816 297404123.745535 3,3'-Iminodipropionitrile 525390315.408954 525609050.372637 484925561.958321 816861795.454660 344357944.730642 571627919.971613 397724979.157052 562494576.170866 561794732.928569 433431140.794554 376552872.213696 1322075454.104440 541258691.850970 620942329.675382 642960207.874492 660233653.524008 546845837.092676 666469826.687410 498352574.022470 849253798.475083 568302718.613621 Methylimidazole acetaldehyde 7823786.643 14043619.051907 24168728.900807 7002693.558 4568699.521 15830136.894598 9573470.16 9576419.087 9220206.857 11200945.911429 6700046.755 7665458.31 13770702.533344 6048388.589 19945274.220086 12965174.240422 10265515.283520 3732102.038 4804590.715 6894778.681 7475913.229 2-isopropyl-5-methylfuran 19991470.263919 24025172.898665 38147271.734549 22186130.945502 16338793.527857 18447045.330204 31044796.335732 29230539.125237 29219678.625434 24493082.722360 23477671.908829 23274780.110006 28816102.354509 31233775.903064 41070544.953020 23572137.793164 26155488.276224 23403788.450037 41646895.202356 25842735.728414 22349060.251862 Pyrogallol 89396189.778753 91280998.512759 81721176.754502 164359349.216865 38032905.558103 45033720.812540 108919308.731394 108918628.300072 109071903.400293 84263882.408879 165259252.455398 84662019.845877 115595023.783869 76414818.764680 131150869.980469 98910150.839011 57450718.397909 60022088.045183 278173919.627347 234647368.854847 50434827.712123 Maltol 17985058.988299 43803087.779140 41733581.911529 20736169.377420 18544703.950172 26567131.419553 27826724.204020 28020135.363954 31934184.892017 21610329.799682 21342229.230818 22261754.219534 23252388.218715 24917390.266288 65064923.371273 29791156.803436 21340628.570136 20979054.064150 21540710.340357 22178481.963652 20131908.820206 4-Hydroxy-6-Methyl-2-Pyrone 0 61928908.243828 37763141.963870 19749556.467625 11614774.646233 46579660.136734 0 6622384.6 13998957.087760 7405976.648 43699275.793061 26784555.400159 29057400.776229 33927600.468595 46385384.385862 55265296.257606 32946160.258067 27793935.577211 28336897.671047 35831197.964960 28180466.758274 4-Hydroxy-6-Methylpyran-2-One 20257422.431982 40255595.021180 34402259.086066 28970397.435835 26874237.213897 47763005.550398 24680192.592678 25591827.770128 25596542.009206 26888805.784678 37135110.300918 30212543.993804 30023993.805197 42334550.129661 44700769.017437 41905624.661594 29952552.545803 27754129.713979 29381522.193273 28972665.208973 28442987.793722 Thymine 272171123.582575 692863896.506106 1069518353.006560 315073994.039104 212347784.584509 349619507.696654 693063620.174478 696412883.193238 698315257.985973 382885344.884978 407758092.413704 394529649.806324 625431805.031428 817700707.938469 949819873.400722 1350041695.876990 964328234.616297 536443210.477125 582250119.951037 490712070.508963 459202606.814838 Imidazoleacetic acid 109607805.144643 653540992.046649 607649604.739625 198950783.105479 76908765.262058 107270884.507682 539522074.070657 539568991.060785 542990345.049880 331509386.017874 400390318.073696 317518763.256022 388933355.804929 808754131.923467 740747577.852292 913684110.017528 705053306.424709 530434163.987687 391397106.750462 465703755.089775 179383322.310331 2-isopropylcyclopentanone 39786787.205085 15629524.545985 38454213.390138 40220307.741485 22441031.993871 811350.5243 39889510.072284 38952786.699829 38950307.291911 43425234.290468 19445411.942569 41522722.986919 43653589.819390 39312030.631404 28535806.530827 39665466.049042 28808735.042383 35311684.910619 37265317.013147 40925816.520038 24181076.955154 2-Octen-4-one 56945676.085935 0 55816367.345046 53653296.182862 0 0 23037622.208750 22885989.945465 0 39478387.820290 0 0 49877209.714863 21459721.616805 0 60721813.563087 0 0 30043225.980145 53790045.716719 0 5-Ethyl-2-methylthiazole 27414670.775463 22305686.862203 21136413.016802 60086509.790056 16539314.591206 27701081.201488 16862332.641465 17270205.333466 16902036.213310 16582569.769943 72563751.355214 18289885.914231 19711696.010381 31965712.091628 23952035.857908 31880030.959830 28426998.697605 22147600.354567 11118303.414487 12259273.792662 30670999.360233 Baikiain 28305095.498099 85034145.379471 81644047.642716 34394069.757210 25419208.471331 38563740.611584 46305657.882934 46771772.112188 45847976.598731 42429880.395104 28173845.340673 7420102.568 42788389.050886 63036221.696265 60964189.112504 41049199.089613 18390865.044071 35038347.618996 19562871.616453 31648662.460563 15168825.835920 Methylenecyclopropylglycine 22150651.793056 19437349.846486 25971970.212102 59762684.537160 25779237.054465 50171416.636166 22748430.765007 23014141.259771 23036333.010514 120635972.711152 31745779.963122 20549395.980898 29200214.501241 31583600.496434 74574818.376110 30104784.815748 18522280.731536 19656598.799565 24469789.274952 22914862.394545 22998668.528361 1-(1-Pyrrolidinyl)-2-propanone 23419206.388087 37030066.624812 9665076.852 44540659.709823 24885188.388154 22253716.673617 16316779.888250 16328443.965961 15755874.361576 6579044.224 8760900.295 20481220.172508 19523641.872195 15872193.560677 8440712.315 34080649.411465 13272529.525667 19589645.151363 12590027.449387 13447857.853885 23631387.841239 Coniine 175740370.250498 67214927.223408 103954306.688264 102961681.087396 179304707.240553 66640314.021947 128130404.516935 129103985.373500 129108465.371360 117865672.360850 117841690.834232 146028849.419013 135059926.513141 117030018.194254 89493734.873087 62212039.073795 139930638.168863 155128683.151133 118111808.997828 121610375.280985 174969188.884824 2-Ethyl-3,4-dihydroxyfuran 246171683.776917 138519169.461306 245011869.366796 357011370.320001 110572017.151007 107093445.578183 179058673.651735 182495888.318305 182488916.439892 394415619.495398 21099738.552696 47119697.873047 238179223.154882 421598026.938851 205827232.081957 362728142.475061 141776578.917632 300959571.827616 192466762.733024 170296789.788160 39253369.554476 5,6-dihydrothymine 8036901.281 8710294.53 7800913.389 63927455.228732 5777891.26 4149727.56 10266533.165902 9151926.351 9999547.433 11221331.568727 15458268.964795 3304102.413 29968062.197801 10431422.330179 6980160.874 7069411.232 8828059.634 9625238.547 23679982.504712 21745495.337172 8508042.999 Pyroglutamate 49305307.950240 276979955.966501 213813475.566702 67334503.315794 128996669.097187 78955140.458431 216824967.307807 219987561.843508 216833576.163571 85654896.262873 81435661.674576 84421921.092550 151895992.253120 157272976.110819 164563866.931169 480268679.561475 367431938.095614 143958804.453892 112623233.361506 81770358.896785 109614319.737248 Indole-3-carbinol 7034425.932 10164597.694712 11725296.823264 9359474.695 8082512.026 9380566.534 10331216.702311 12276027.396557 12261982.576710 21373951.763799 35900497.715653 13398112.373593 17583394.739487 10782405.780233 22597390.357572 8047791.034 10033359.128658 9162829.947 10147902.058390 12580904.922933 9321011.533 Quinoline 13340920.796304 6009260.171 13710740.248587 14030568.554131 9162099.879 9172293.153 14814188.356053 14814127.468481 14859477.879165 26581375.749800 36367293.008974 21479430.740944 29753356.652276 13424923.059595 24788258.364658 12712082.659154 3895773.256 5405737.126 19805325.424053 20725369.353969 10277974.926104 N-Methylproline 21533919.622035 36621444.651659 26663215.721726 32340761.114675 23140363.672313 29802780.930900 29891800.064818 29823540.391511 28728886.301530 16860968.067478 33665732.037395 24615461.355319 35263557.794730 18126225.722342 20955895.956407 38227207.568289 31225077.786371 28489628.686709 21678622.364615 29086350.403106 24365324.814220 Pipecolinic Acid 169241011.858114 204726490.256971 132488304.025672 277841959.795545 178945279.327634 298563405.309044 153102198.065324 155614837.687161 155614770.698060 257889039.677272 183093147.846092 141499611.850664 221457322.356211 89376428.921472 124438579.994008 151057919.343699 209549568.008754 135585504.520086 177336639.300732 87737780.759806 152320820.879728 Diisopropylethylamine 58181182.744967 37682725.313983 70471193.757492 63071420.294281 72111010.974775 130485813.208127 62713020.703910 62710444.488009 63045453.415387 82922894.352105 38842429.243654 86229252.173482 58556928.224668 71577245.233861 69418899.796371 48443570.080803 46024169.704423 74158137.977788 33044627.816787 46105178.619751 89119049.045391 Trans-Cinnamate 36577432.235036 129592301.646022 82693879.464488 23773929.603807 35548710.958989 48879718.241493 76945728.502420 77008613.811446 76906959.597542 58626117.861281 61197799.979237 64219046.278834 94476858.433766 142008179.245608 145131354.445819 96683872.816677 66047369.357590 61258245.807122 52503816.538777 82650028.343101 37501060.860857 Cinnamic acid 794176.7229 1106931.99 796524.5269 1169621.339 1132133.659 978314.8729 1079783.13 1064837.707 1074521.662 1546317.091 449774.2754 957801.9838 990256.6561 1493617.378 1838248.719 1143805.117 1023833.839 646961.956 954237.2902 1716915.324 911095.563 Divinylbenzene 11734309.048950 30181140.851681 33759748.089640 30319580.545040 25524037.406383 50121096.745046 36045721.407482 36440445.408447 37123219.164972 29195178.246790 18155020.816142 30762046.875633 26036048.502585 44437811.181989 45163321.912012 55724277.267954 41502177.702976 30982472.135425 29601732.764900 39406638.027512 24705170.862721 1,2-Dihydronaphthalene 7137787.48 11149988.204785 171444.1142 22538933.496328 15305863.821298 42104866.370324 19392938.793504 20205509.989653 19392015.637057 17132202.074703 9506044.114 18547541.946716 12859765.257784 17289786.111735 23047055.418523 20599327.355572 17974782.344351 18370121.930285 24332889.194916 25510132.058628 11864367.488170 N-acetyl putrescine hydrochloride 37909755.364403 16575460.631037 46440366.402986 56462473.078907 6855005.523 90876555.033753 66440177.445965 65846566.486441 65850832.668834 50922394.832398 52309471.367304 100748449.319673 121718711.395922 52314738.436047 377801808.621863 31417385.463181 11646668.628875 5859279.493 31174969.222281 26677777.113092 78765762.880134 Creatine,anhydrous 1598782868.465080 810242814.095545 949822618.840638 108113158.347428 1795564157.764510 2398449167.048680 540972392.746585 542998525.197148 540964608.723150 297632453.760512 232908225.207551 590869171.666895 573492132.417691 317869559.097158 838329442.421806 41602945.282136 199501858.669520 198353143.341188 195194248.347997 245699641.417721 153208036.924590 Dl-Isoleucine 38255257.668704 70925004.169286 57201635.203824 28015925.858294 23424199.310471 16743484.592170 47036210.121738 41964249.037918 47314189.023783 47960202.631659 34225641.985630 32439181.945373 46432413.570629 67337011.488320 86932071.490004 98661181.637514 31425160.854939 19952712.932426 22631427.706032 21099445.099985 29256091.541998 D-Leucine 47664790.765441 122039071.912388 99467788.236741 35688270.079385 21345975.548696 47128385.776771 72426271.493028 72426959.859115 70636367.641228 35827097.682797 76882554.861285 46932456.121909 45011625.359089 96450348.751953 91757681.849629 102080079.541393 29481547.200647 32255880.672802 44110159.734720 51913169.394864 42228854.425187 2-Amino-4-methylpentanoic acid 20100454.311944 37538654.776268 33043412.396160 35255088.341034 41530923.831766 54774413.683771 33685843.108502 34491247.290037 34472954.285357 43816401.586785 34709160.907355 30121683.345158 41568835.375903 53236126.816574 69649586.249493 40268664.618859 29150618.601316 36243882.107169 29769011.479461 34709847.034810 31817678.220952 Norleucine 26001656.240739 35206317.955417 36049194.026656 26635987.092906 31398290.611947 12696669.973199 33107141.035064 35281598.291522 33118252.300723 18566333.284731 32291738.806782 24788999.371439 33554210.695540 42805117.020878 46625399.608476 29354022.308587 24005142.846351 26594831.397208 42049604.081646 26095795.450660 26879763.127126 D-Alloisoleucine 34879275.979853 101438839.874619 59224188.913129 30617039.611561 28671444.561352 24358521.752376 36600496.834351 36469617.894315 44101493.158176 20748918.192270 22194759.913880 41187626.124787 58741615.086540 84879608.392571 88369548.584751 90836267.464832 60251423.672187 55175928.838925 32891898.280598 51531952.854221 36535649.501113 L-Norleucine 7085362749.070430 20743784298.577301 3503403.156 6248932760.582730 7546331411.182610 9456093032.029831 15858163216.460199 13940454502.797600 12310990516.459801 13364718485.021900 12529093249.827000 12342589051.627501 18473355497.074699 24441340986.549599 26809190865.456600 33807352445.211899 1935805.404 1633049.254 12010057853.060200 25134961142.433800 11921182999.031799 Isoleucine (Not validated) 41414685.262130 168075715.451740 106527471.027097 38986804.006788 53670209.119141 38517003.147693 87896780.065237 92801910.404315 92808524.378861 62196394.158079 34254310.879516 69692271.967072 114092680.137879 198661376.488186 237058309.323184 117007860.563104 86437202.900122 85649613.248882 82583849.924753 80174607.021507 54129480.840115 L-Allo-Isoleucine 124420386.086559 359317519.172242 273748860.641411 114095770.482833 137787955.037273 173213472.672452 244601589.888178 244600949.385096 246844432.111031 215229710.493719 196448609.218167 191803645.027234 335127610.990222 493947160.400153 577239807.772998 326336883.048214 244977896.326388 216066987.365283 191790188.707944 288727506.288931 133122254.524267 1R_2R_5R_hydroxy_3_pinanone 12255939.756862 17091167.814364 19431075.411250 26297724.563606 21852843.059444 34323947.700882 25171010.350440 25489643.590160 25270019.124049 21414988.138553 14777951.487323 26426197.406505 17471608.900316 22248710.163453 24410587.753975 28077662.916281 21908275.684716 21267801.816600 28778407.612612 38887466.717178 16630475.600078 Cuminyl alcohol 29107370.561305 29171100.767667 36197115.576042 68984426.442449 50593731.838570 79930920.107300 41464902.408432 44900517.618174 44861594.838568 41105329.854098 28045651.898961 41397370.782850 35654759.330748 72600574.926440 55437952.355274 77887840.868054 49705468.350490 38766730.752940 55954632.478745 42554283.104911 19462271.882001 2-(-)-Carvone 17398209.666931 19552166.422215 41996318.902386 20132829.770015 8130720.88 10399180.777242 24323338.849331 25579481.298471 25007723.060133 26264453.854675 31924485.197708 19991516.055373 32455872.955364 24674305.058532 35814651.435220 23754983.021634 30448591.088855 16959550.731201 29178800.851818 57558281.839894 20028121.503654 Sarcosine 12944707.903188 9435952.671 4324607.264 9649677.737 32103315.852461 39320084.846730 10594951.606139 9580539.197 10600251.904703 13489086.549351 10787707.652320 11120012.469481 16497188.010137 15326750.530929 7692388.824 2169572.705 5028883.133 22601863.877170 15352098.651893 24950592.116538 23581115.051371 Aspartic acid 33164810.016040 19116927.306662 24312360.780037 24827318.461031 33980679.072670 108772448.855570 68718569.498328 68753708.377713 67740487.262012 92390446.739239 71755815.192269 50930599.040809 139393936.706428 81415350.733185 43712353.358024 45473501.123373 45780619.274472 62644198.904812 79873571.820743 112093045.926600 36076827.951130 Oxindole 31334915.136638 135566243.488096 17574494.580909 5084518.422 289540113.656095 237632662.834910 98246829.312595 100035141.420946 98252958.780540 54991260.853541 57845020.712835 35448788.594962 51163637.205617 95226700.493402 120353196.238458 237607268.839094 116628106.054557 46264719.977879 57791195.648835 96534293.147332 25249327.114534 N-Methylthreonine 15468207.931700 15160792.193276 13749367.578072 15622436.602393 15235507.993182 17264541.503104 16043784.430361 16047106.426241 16680996.466714 13178164.662176 15706825.185370 15396422.541399 22125256.259743 14312383.577820 16621527.787864 14459189.187801 14627639.087235 16148762.396660 16631112.575263 15562627.511436 17426967.320151 Amantadine 31708525.119507 39771814.517790 44839882.760276 56236140.892897 56087845.304541 78050435.933506 62682949.785346 77903723.264688 78047859.206654 47835847.720202 52739824.365860 59246556.520340 60705932.627113 85575686.492250 70480080.973009 108115182.161617 51944557.362715 46680756.693625 107692097.253126 88202961.461501 24975834.934556 o-Cymene 12172564.690952 23774221.164516 43441043.158676 22453945.686206 55086231.454838 26871624.215092 31469290.100926 35996179.668466 31512982.935347 19652257.906269 15778477.910972 18474991.327282 17606439.705724 30204284.680017 30235728.755704 51479554.422780 23511519.554854 27642808.966799 62622406.234785 38713643.181657 16093517.698374 p-Cymene 34516664.786464 32505108.114067 41599189.971317 28501465.702007 10378858.628964 10982015.989678 27458875.465448 27461025.200837 28176266.324980 36540430.051421 67865970.281343 33483251.189749 47281135.564975 25033065.854625 35998234.418569 18673136.044117 17820114.254191 11063160.911892 20990947.770494 48336391.131188 17912959.246283 1,2,4,5-Tetramethylbenzene 42324749.225346 95223748.132539 161872888.393823 115540646.829721 11865542.811274 2985853.583 154616133.745106 155339979.275311 154993975.814383 210320345.882592 190492440.771704 145823873.932246 217774401.616275 173892305.242418 229835721.604846 145452904.488983 126213268.582209 84312690.068324 226665041.362746 186777203.871914 118374542.353962 Adenine 0 0 3852097.13 4811978.754 0 0 4873372.208 4867387.871 5396591.417 5587449.719 5406663.315 0 8235049.234 2731294.82 8336084.838 34853222.216146 10879614.001480 0 6538542.703 0 0 Dopamine 0 0 18129602.370957 13589312.142081 0 0 8144484.133 8170873.487 9267588.14 5936232.565 16259690.639620 9820153.415 5338833.714 0 31874553.528074 46434113.766395 2894296.241 1235795.285 12444566.997891 10075660.195906 0 Phenacylamine 881314.5887 4995475.485 23682473.890032 14943890.269566 1139072.525 12930725.930062 15570239.635319 16067586.076152 15574560.261626 11978092.041254 16325676.399233 9638191.175 5101418.939 5393576.072 14579883.231133 32678294.475100 20606724.067772 12223721.032439 14123697.263563 10258718.896116 2394345.853 Ethyl isopropyl disulfide 974014024.055745 7486700332.873750 7437800364.099350 988619103.903651 368157901.262483 616885441.429802 5542258341.857130 5542264708.024180 5574603699.333800 2144560051.645630 2944649638.810210 2563530402.276390 3001231262.024180 8045393097.263050 8050176570.749330 13358377803.212000 7672469433.381200 3878085181.892120 3388208395.425780 3761177861.129000 1077222742.597570 9H-Purine-9-ol 110345095.299331 430258.4539 820563.6959 155501.3278 2581535.438 24271583.452581 409324.5489 597408.5492 442901.6116 408611.9349 3121073.167 2251116.522 206761.6822 748019.0351 264891.4011 1184245.16 609962.4586 26877.03233 409347.358 399206.4236 965289.6306 Thionin 1587606081.952730 3295903798.209760 3366188922.812740 782962469.929149 1426036728.702800 1830266234.610970 2852182413.873520 2881826507.246200 2878003773.241680 1965624930.345710 2227712339.874500 2158181026.830800 1693220991.194990 3527960747.505250 2948700608.017420 4621600419.091460 3859604171.832590 2426933020.277860 2336255345.705230 2571413594.628410 1359305105.108460 m-Tolual acid 8148113.397 9563386.665 9787284.312 8936689.833 25927267.141652 19236201.504458 10682458.632478 12974458.525267 12053802.360740 7476406.065 8574092.579 7295074.949 9632657.661 10830743.066717 4798946.43 10346043.891675 16520299.722830 11966909.991602 17174239.659812 18231530.782603 3426593.41 p-Benzoquinone dioxime 46973332.092557 412150115.034547 406328564.125703 46888112.205873 14634942.698613 27931224.417126 292936937.007395 294680192.179563 293179840.684526 108931039.775615 147887176.606322 125582249.829446 149932861.753803 431690547.756903 415183063.131678 745784709.495534 419382270.656867 201071756.842770 168131656.527724 191013938.337441 51954141.114665 p-Aminobenzoic acid 9451477.97 8312125.108 20527280.572143 15307085.754352 10853970.556635 12969090.315108 15677104.948070 14259336.878116 15692805.542136 19231329.479330 20676179.149731 17851768.870706 15662336.511159 25271422.598981 25191301.263476 19206550.506663 21228992.314814 13839591.840211 23086322.875771 19973304.197721 15225501.729401 Trigonelline 15157819.012921 12338199.817977 14139109.239476 16117942.507063 8553410.591 9254055.049 23126475.012392 19893042.504286 23090021.310880 27627771.566473 23531158.625851 24123719.524715 19886927.964894 13922850.017045 23673877.913506 16645231.481095 12391927.543201 12757615.924185 15768706.703691 24823922.730898 19355188.182738 4-Aminobenzoic acid 21187130.715692 52990080.774148 80907840.219885 45834874.573247 30326899.503084 50531817.301097 54955305.761414 57677395.815232 57678482.879968 53043597.042313 57236387.263147 40403255.548377 61125857.390345 59554974.460763 75645615.845937 82704321.298891 57182141.469198 36046246.571976 52396224.417894 60347176.692058 28731477.561364 Urocanic acid 155423594.621890 680929371.880695 446795577.082762 352930054.966598 110083381.975001 97942373.561007 478781521.268358 479875412.162333 478779177.837541 482487123.842341 399074749.369285 270474951.402064 654908462.238987 786178784.397698 615009422.222320 552580317.549297 491483491.084760 488440477.498296 576723247.100087 611425725.895089 291390439.271468 Nicotinamide N-oxide 4840416.417 5164207.638 3062094.532 12392224.207692 7393605.822 8423219.232 7566704.178 7095780.375 7245217.79 4367794.239 14925434.306913 16145191.769757 6344922.728 1624240.502 7572378.497 47886672.290183 56804688.477804 5714493.121 9360890.485 9630893.441 12208169.886664 3,5,5-Trimethyl-3-cyclohexen-1-one 36644325.433584 46236055.986463 54904481.510748 40094508.843699 28499863.938342 30733615.592907 46628782.577349 46639719.042792 47132897.667480 47184518.362131 51221352.801466 40496450.668785 49603166.061398 55013149.467829 55335263.843094 61548493.865241 48512581.442467 46988106.286891 51440773.575787 46820640.480730 42116921.440677 Isophorone 80505215.020477 23850507.966803 77732498.045585 85006769.643471 101324731.358870 78818131.561186 75077095.131538 53308990.962112 75052935.546520 83434164.893226 99257625.866044 30512457.014864 111941715.586416 88570091.003753 92882856.426205 99467433.134620 90319925.456797 80524731.400225 30168454.559400 137129533.171164 82568458.574725 Nona-trans-2-cis-6-dien-1-al 59767677.710518 32433014.722789 43406438.241357 45333163.618254 30664197.877255 129223709.825855 38906361.151450 20111066.334530 38671538.102216 45192315.955729 42255695.197920 32336353.080938 44309931.632227 47436853.364474 57376618.912382 30080607.204742 44908508.194142 42965869.668185 50062193.363620 39796988.145981 48366592.790854 Violet-leaf aldehyde 0 41881414.578092 56493925.272187 37511293.654546 0 0 48289571.062935 55199829.332172 55390312.042229 57300721.351624 21173869.322257 55157108.590267 40277697.608678 61287882.868589 22522123.162252 33044046.291231 50951847.590985 25939641.032433 24544380.269338 61957577.540947 44466615.456388 (2E,4Z)-2,4-nonadienal 45896762.238789 19275257.158086 24595067.377363 25513787.951006 31975227.561029 48555941.073226 25026016.363413 24568328.597434 28591906.070687 24224281.581105 33245297.190428 19091989.957467 36271320.479201 23056880.172432 21590026.595939 24012213.257174 22695686.604380 25260882.249761 29674265.023554 29098371.905227 26206519.786224 (2E,6E)-2,6-Nonadienal 28140209.096250 28961332.789382 35158215.036394 34191217.364165 36675145.052433 32223854.280007 33602049.352411 26658927.550601 33554462.629768 37260753.235368 24889088.599534 26384153.915571 29685671.223206 39622746.870840 42864140.904267 24112895.456856 37586272.629314 35243725.606351 36904266.438380 36889839.242485 35441992.790453 6-Hydroxynicotinic acid 578760843.600493 194172484.868676 361213942.025024 434121593.021386 73317198.967408 95951538.481468 282131738.876145 285383959.521412 285391265.365282 490819566.732686 239504412.207289 489210039.728975 504201313.212110 249481998.680053 428756065.039767 40730563.922178 143116159.706506 229825791.562863 83675403.547645 178745634.349251 416526150.570713 Ethyl 2-pyrrolecarboxylate 15565353.534309 14041533.848353 17684225.255387 35966513.979008 10323109.517284 11669173.665695 16880568.610225 17385701.420513 17384571.514310 15877319.279473 12913076.064699 10604818.875623 13408403.900634 19713133.495582 17654305.579158 26541507.718867 18096516.180659 21418256.773967 16039852.069392 11201833.574429 50290715.884478 5-Acetyl-2,4-dimethyloxazole 6065336.478 9095358.682 8501841.171 9606027.531 8095186.336 8481032.194 10139803.538546 10880272.110070 10869178.508835 12423248.948364 12555284.304608 7578374.481 8160235.976 11884075.516649 13125638.917674 14508246.560730 8726027.788 12285607.334182 12400769.457937 12680028.281047 9267623.021 (Morpholinoimino)acetonitrile 33580139.232151 33606279.119644 65905428.482580 71540566.584818 24251213.877503 39550468.115871 67090633.891869 67092567.896348 67990141.649783 102734317.490295 113771835.916703 71980462.318391 84750252.751587 70347680.778398 131948024.395558 93483263.842197 50287630.888444 39082006.348706 90956843.363500 93845063.432549 41021813.360377 Cyclohepta-1,3,5-trione 14285512.052381 3926417.801 15771770.505117 17023724.124329 18061885.950177 23349440.973221 9445601.627 9447887.835 9656083.239 20665539.749619 7049672.986 6358799.765 10482821.511451 17008178.708524 11885311.737957 36083334.914370 11718944.966919 18896904.871223 10491278.574169 3456953.056 4676998.947 1,4-Methylimidazoleacetic acid 4484626.176 7194752.234 5141120.99 4338699.236 11590239.797056 13527459.721948 4949610.672 4947715.714 5065187.579 6095681.868 4114262.655 4001407.89 4460670.876 4776681.419 6485645.663 5048453.233 3724597.089 1762025.588 3324921.919 3860425.911 3954183.837 1-Naphthylmethanol 255023360.412380 369235172.724517 116839073.774968 442346294.547383 43008564.102948 121480791.491190 157266617.582866 159299752.826307 157274812.617440 391711985.409443 69762195.186844 93503098.561995 24158954.925001 84181300.171550 341757003.584365 429648659.255643 75657332.333522 10399579.245715 206501422.453355 7893593.585 15313098.979382 Methylimidazoleacetic acid 533673301.698496 605176511.001864 183147751.521262 770405113.712844 81150679.751151 189768203.741315 362902513.705649 364275532.945481 363641189.394780 709584891.272970 135577286.690442 280693130.420603 385381416.559898 388158247.485731 461647029.213642 433180018.790110 150462975.925220 26246084.302848 510202605.888370 153445076.415175 142070936.834879 Histidinol 20908540.564361 40119832.989045 97846563.808901 39172186.243991 20391010.244962 29427959.852194 74110275.766398 74110362.645869 75137505.950549 78963873.043252 84138868.909220 50523190.269639 98384513.350453 93091180.346551 121235540.707408 131392710.506445 84682378.118475 53797324.855722 95348864.076727 71655066.813330 34012118.930940 Physoperuvine 10814674.923081 63720219.692618 30784851.678288 9136943.301 11624430.068598 9940493.692 29282748.341601 29947596.693879 29284214.577177 24502863.534163 15121936.270309 12662361.948063 31157316.717060 54783620.062071 41739359.218717 62435857.908242 42742689.852160 29914408.911336 28570245.512024 25377711.951005 18544812.726492 2,2,6,6-Tetramethylpiperidine 74382184.456294 55287434.743689 52481803.370638 69967556.762775 24079914.782796 49374875.351713 93871795.235444 93421063.438568 35624317.304972 89505751.999099 76640202.695667 111690157.438964 70982283.809372 46841817.561389 66658347.193897 49385860.629552 48963900.008017 50608388.350914 141025344.499046 117207173.704401 224251893.748862 Cyclopentamine 113998966.432326 79588345.920140 76151583.683013 79055011.618284 82595192.459667 85194881.858448 86011456.443066 81268557.259335 81595738.385671 56651156.423465 160822447.233519 78580618.622491 89922019.606454 98147377.114994 83347519.674877 62134938.546498 133910518.734508 78422452.007379 133252926.160057 52307888.256960 87361159.020726 5-Hydroxymaltol 58376425.952214 86315849.419740 64783620.009406 60143390.274911 68788810.721514 66595079.617813 66213576.587931 67127765.944868 67114871.941977 62693988.449166 205799329.958749 69872280.168262 57025771.898028 68826238.859954 230032873.188793 69818742.676982 59599081.987989 58663044.563208 66527772.719840 64354361.857341 66628989.002751 2-Pyrrolidone-5-carboxylic acid, methyl ester 18593058.441866 61857503.610892 74904612.330805 43770839.087677 18766709.403628 19491435.643262 49410866.204358 49549719.034102 49411497.751103 69428087.979864 23285441.517195 17175872.139121 35274309.424156 87646756.047946 104804037.442704 106249523.316408 48173580.005301 17154394.585722 27914268.074427 25576422.581032 7427997.082 Indole-3-ethanol 50251412.233636 31250194.683421 59525092.615962 30548220.115436 3230081.372 9346935.453 41771282.576113 41430499.190738 41426270.680736 25256353.221016 35167539.804393 50175820.285849 45455569.774745 61601821.732797 48766237.031908 60298939.063310 53681281.109548 26999008.177293 47407322.085318 62589447.270547 74007923.878983 1-Naphthylamine 5777739.294 13581405.056460 9387079.316 6525146.799 5875671.368 4711058.511 9701274.384 9784610.572 9667299.918 8295832.769 8708503.792 15615930.468998 11105997.393356 14096937.962559 16640749.159099 11246841.052844 7914881.697 6906132.468 8653493.576 16054576.429984 6439356.563 L-beta-homoleucine-HCl 46212185.802329 46461748.211514 98030844.297347 48668128.990915 24872888.015012 39275205.553723 85855940.911406 85729737.884868 88833415.915555 110686348.917899 146944550.525475 128970522.406930 76053432.603226 108032334.270217 174347145.974100 93663038.310120 35349463.024875 34969017.590339 83460489.870679 128571280.749375 44282036.812807 shandong university 41555611.629670 43320987.011691 40607176.189234 41302051.535604 58974459.327057 46957311.139911 52975442.241572 48642058.574731 49273097.074896 98022922.022862 60598732.724222 31505740.684857 46165369.372152 43917448.905583 49804576.342122 47011243.048271 49929112.188318 41841847.919391 40183162.964739 40341756.574788 69006339.547197 Ethephon 79353215.674863 45942654.863181 39709579.653983 31701500.179102 62882766.846812 49637642.637363 41159177.992325 46808623.053547 41160998.538369 112829127.119884 48131313.532983 34146769.781099 40008413.325184 53144974.573975 39391573.954256 37176354.735265 44160339.805400 31898649.324691 30715608.625853 36888485.802314 37047707.125320 4-Ethoxy-4-oxobut-2-enoic acid 201280048.187751 78426971.508734 117736915.192041 136798813.500757 79105520.219223 97942564.083671 104700853.811233 104710523.685158 108153259.633712 194314788.215494 57462369.138909 71694348.068479 115857532.485075 159148273.099984 138835832.992018 229658447.213358 110634651.748036 154036319.120649 108364778.549393 127964689.199584 45072397.877591 3-hexenedioic acid 386678161.164925 123187276.472384 165689313.192257 274932207.047357 54773258.042525 59799054.302206 177838750.292159 178697736.791663 178697001.004811 440532654.595014 112507142.632553 78144474.791602 158112171.925202 208239945.881837 148102007.375246 468917502.982473 88438285.842470 273170110.027161 251329770.509243 225331806.208013 58340708.439527 N-Acetylcadaverine 62411695.639464 157388947.845546 240448345.132625 169761418.790788 35674732.300613 106920331.043421 273925332.430764 273904730.429757 271306932.894438 232198682.227305 708920877.351527 255625362.913483 220709853.903685 201861575.117014 840307663.597759 326018672.193198 138620658.810149 113537895.307266 465629777.626771 292125719.303747 102163800.487178 Indole-3-carboxyaldehyde 14208314.586899 24882571.480832 39543853.107147 49484991.855940 13846802.434329 16372590.926848 33688177.386332 40057343.729648 33801446.766443 27905827.023676 30536262.560665 33751819.780120 42584256.732347 51731300.367205 58951876.789097 58257629.527944 41712068.679472 22367722.476217 51717462.779267 29150143.378996 25052644.276027 1-Hydroxyisoquinoline 24882843.036355 36187125.623129 73043943.596083 67479183.137595 19355358.155704 19468562.779014 42917825.235250 47011556.594008 44419695.176229 53685665.626804 57965795.243698 42397590.027787 74984952.040704 46928320.540816 72257084.250281 29648428.111466 37519188.132722 39116392.045424 62306905.795488 50441014.913982 46809233.511334 Indole-3-carboxaldehyde 52504912.720063 126070581.839934 186253879.731370 72407783.804457 37908941.545227 59383655.386230 128597011.450023 131155248.208857 128596089.416406 78138527.367876 127345453.746958 113822117.343885 133745023.235665 194203441.322719 321012428.616201 134465386.404473 113861890.241392 73601112.312323 85855657.732986 130293398.393303 93240128.409098 Quinoline N-oxide 484150560.718264 312881342.524180 760013786.164427 737527036.845615 149896445.447176 117958260.116831 654655523.770458 670234124.428489 670183327.790775 735338526.261359 833536206.517879 625588994.122773 558666847.853336 242841105.533985 842422039.678893 985451383.670878 972414865.845709 769881225.384636 655238037.219053 640451526.567548 365830103.662845 2-Hydroxyquinoline 99120547.829347 347065906.958960 343526426.758420 101704363.900780 111657134.606296 42613878.457015 217560557.547107 222063252.442317 222055569.780716 152368982.131768 151124306.445596 94235317.090750 229668048.021786 539130710.434385 582100260.670433 164785542.498629 88433606.578641 65265893.679919 168071774.557620 200450898.565169 98321286.975103 4,1-Benzoxazepine 30148673.109316 37592494.860263 92731751.172552 76517156.801029 10075966.661826 21315499.632825 79842323.255087 79908218.935015 82515912.172566 74944420.296476 119483909.577303 96606249.588687 108502600.067887 45405069.801876 143086431.315113 45063473.208698 49995006.574805 42575650.151769 120511524.547894 115878417.869098 82328691.859875 N-Methylisoleucine 59861059.059282 72014810.904943 151145448.004408 66184706.028084 52467873.859374 64120482.821442 102285090.376426 102284430.913691 101362848.923867 77059133.885231 46104722.330036 43251099.870362 92021646.161711 85224166.960561 64025226.293343 198368657.756820 113333896.741091 92152135.063761 174673042.394063 162355285.537763 87529598.222663 Spermidine 17236443.165793 503670833.024072 150763168.657588 244831174.414294 24837492.527059 35657305.976796 228548674.909780 219321349.872751 219217523.733681 94907554.266618 161767682.717957 163009630.430422 130218719.163622 321112807.562572 592937636.042532 301965347.968355 152446452.232146 73422094.706435 70473730.910458 184849436.992021 45277150.385889 (3S,5S)-3,5-Diaminohexanoate 31557146.616965 76060477.909346 50288450.139319 57389161.085988 41798494.389445 57658762.588144 44161819.710337 43791585.991968 43675119.762878 28404400.929189 30597799.940638 34700369.386249 35846575.247071 23165494.761414 23967254.116979 85644583.070318 60998274.229822 53305409.459928 32401576.682032 48736382.751806 42656777.549682 2,5-Diamino-2-methylpentanoic acid 59583946.851375 293073961.725396 214855334.074670 64087757.875923 33467213.115920 10183796.596571 149889493.180377 149141488.182818 149141064.113625 83081911.591246 23078121.454081 84871854.394307 153289718.390934 224683076.681601 30940838.818731 281212489.675346 212295409.473890 76247410.848261 90911555.041152 102547026.762124 40828994.862559 D-Lysine 91621118.272081 433429293.303401 337214247.479267 120229173.662339 156877182.418962 150605137.411173 205629615.623453 209509104.101222 210555384.044447 97342880.063319 57954285.075899 104560158.450424 197181163.182530 334924051.306871 327560013.543777 376664954.419723 370277534.305407 133635054.090063 133515927.988318 133220627.567554 74181086.008561 (3-Methyl-2-butenyl)-benzene 20391910.465431 29081043.518320 39344062.215473 39858589.317775 45685656.254818 53721155.147144 39616722.843307 38616384.961922 39767026.707859 36697450.474699 34516333.551070 37676909.441982 35006205.891741 45228492.331430 46318681.230514 57408044.255113 34308174.202758 44079869.531200 54085486.045317 38589283.048831 18076146.823630 L-Glutamic acid 8147811.041 74061033.700963 60950763.442142 9880356.684 16986267.066220 12593767.038714 39619480.598481 39387344.072583 39384560.438217 20951451.866578 12368229.064859 13662676.183929 35615356.316931 50981983.577134 78876105.964687 111319663.640730 44747856.712128 18697864.740039 15567112.265478 24203871.098399 6911370.645 3-Methyl-2-Oxindole 23902916.987461 352026978.531475 263050899.868939 5090961.088 22835034.382044 23627864.466479 83445445.386855 84417787.409933 84422981.102287 24772935.550668 18758248.296149 10102346.765518 46599346.869581 305261030.327912 201173472.439369 8868507.946 9224808.938 6626522.447 43732413.939105 48855367.888483 14964187.415001 Tropic acid 20309231.037731 90287913.530232 60018108.627420 14513139.814694 20512887.418603 32173073.143064 53163022.252892 53046837.866377 52700569.031491 40407358.314679 42537127.111045 41381860.574480 65295687.427417 104086547.308419 101234813.926920 72191188.343789 45979622.968713 40524485.480899 37854975.878201 56883352.462564 22998664.542592 Butyrophenone 11410825.074636 13785455.795196 12496916.673713 19014923.526942 17211071.444722 17662145.032776 17300641.323232 18517168.890663 18357563.254555 11861696.183418 12246342.923909 14574686.816131 19824798.162779 16592654.210199 31780355.168757 16754448.760695 18002696.294612 10676872.078469 27925940.461029 14779728.042104 8715044.045 1-Methyl-4-isobutylbenzene 30387219.889914 39725383.954796 48929935.721777 32377428.805115 14781712.457401 21228408.616684 43592244.967950 43705126.803969 47460720.003537 44335543.771588 79563524.822589 51386182.704895 46737792.750060 50185668.406085 52310602.410134 50649727.166436 42428008.249032 27399454.277571 57128254.136718 65717538.450994 30332641.187364 Homocysteine thiolactone 522907062.763518 1909094927.964170 1208374844.701120 400169437.462985 782869737.534672 987088939.097235 1006932777.717320 1006931064.109560 1004907219.465180 679107263.607320 429537650.154203 654796008.350178 996123621.858337 2092790351.580540 1446778358.765250 1585442170.790740 1248817945.444700 890912353.849960 481296814.804999 806099301.118562 387409121.921432 Pyridoxal 3984290.08 14322883.607722 16566771.493850 14458202.991210 10544309.562750 23424852.906798 14613386.659177 14611245.231113 15275106.268736 11098310.063359 13880588.451034 12656040.611548 10590823.935663 11619724.569637 18502668.199048 27585702.842809 16779871.602667 5091784.762 17480138.162322 13608950.180003 6185849.616 5-Hydroxyoxindole 634113.8347 2366505.792 11440816.467382 1061456.935 6212711.894 1039246.475 2461679.251 3326599.837 2374944.269 1218862.001 1034114.053 1616149.65 1539016.224 2411504.756 13169788.790315 15659741.074000 8997282.949 5079971.161 4387406.983 1570432.147 808640.9788 2,3-Dihydro-6-methyl-1H-pyrrolizine-5-carboxaldehyde 38059727.552906 13061051.549550 9917950.757 55946126.702802 6778916.081 19805953.114431 21550739.101514 21722648.117500 21719556.959985 21299173.268405 32521363.438177 25900196.889973 25694639.857954 8505185.294 38869603.559985 21196194.465249 8867120.213 13644187.520620 6706846.98 21197646.793086 29113074.203490 2,6-Dimethyl-4-hydroxybenzaldehyde 5566699.591 5682770.423 6057771.011 6733470.254 6958289.229 11025098.600135 6747262.99 5841444.747 6762721.226 5672109.581 5798982.916 6090465.876 6695394.601 19559371.197073 4717697.135 15686253.644043 13156205.423555 4859474.339 9467233.591 6792474.109 6780145.363 4-Ethoxybenzaldehyde 3688083.962 2727598.71 973166.8145 4775007.911 6352062.478 9956479.561 3653559.796 4738181.787 4697979.346 3724517.071 4065403.551 4482443.684 4679070.114 25695996.743381 4530378.508 28055279.968500 17888051.966617 5832030.061 7185643.007 4755010.685 4735708.345 2,5-Diethyl-3-methylpyrazine 6274497.277 26866606.596791 7379660.223 18640793.597476 8215121.507 19097908.642545 5266881.732 5267069.302 5510318.655 32860059.626931 4071210.235 15572337.937922 37902616.408790 14339980.073188 64117580.752267 29667583.827512 15126161.570496 10326823.794273 39559073.161148 21194708.267142 8134882.886 (S)-MALATE 121106367.517413 1172383074.691130 1230256249.848640 556123999.537585 106949043.919234 218304346.913282 1300696940.890970 1300699847.882630 1305841232.977320 1026840309.434660 785698111.938013 588559920.594684 811973837.573643 2440057558.244310 2471537857.220520 2668920143.652850 1463310555.255900 1680916190.816550 1070020711.941520 1164190783.612950 344314412.941152 8-Hydroxyadenine 59033084.033229 190129252.062965 146711278.122889 288986672.552224 120907366.021449 168704221.683257 296945689.113651 299505096.315133 296947036.388720 319347567.031029 341993919.971931 253403075.051936 304762350.660952 487576161.601335 313109838.728385 513040775.772029 301213215.135739 495262128.962302 420901848.327606 226514987.566349 316702799.563033 Metacetamol 14073562.387300 23011651.796965 24363117.445653 14054825.660576 8019401.591 12485779.071725 17855856.794464 18358177.229446 17866312.590357 16216650.122251 20860612.697482 17156458.361461 19835024.865713 13568284.913071 27458343.795991 28501114.701776 19762740.704180 15281378.733036 20875907.089110 20075265.166211 11302277.522268 2-Acetamidophenol 19433771.616858 30374628.885602 36222088.708023 19786351.604226 7320531.896 6017314.952 30612446.574935 31029671.707707 31030119.245767 9604562.085 24420020.929922 6882376.899 18451854.940901 37355180.830321 25524981.542159 49882323.980775 31317835.012115 28991959.849277 22018727.562487 31209683.329623 12380771.113577 6,8-Dihydroxypurine 246541422.731164 1308213630.315860 1045592254.724040 86946128.934944 38236927.123688 82074666.690111 742739133.913981 747628610.293383 750282419.588070 264190249.237162 341803219.196735 305656377.901140 581047086.015590 961100061.771733 711599180.308286 1486458106.408720 1304230005.250650 441676832.656600 361505055.458229 457644077.295455 147440327.585036 Vanillin 14362847.105602 5073127.444 11067932.630161 17791608.622241 8042568.788 14918663.775654 17145572.863511 17803729.870188 17800896.816968 13067136.651660 53384207.637962 18977828.848116 25346282.275953 8679189.16 42412398.713483 5753677.239 5949747.102 11902932.065056 21003157.047027 37012446.451778 24436393.456026 2-Isopropyl-6-methyl-4-pyrimidone 7395413.322 4053041.195 3718679.881 3567501.521 7387913.921 1526722.327 4603643.416 5681187.763 4771641.199 6190969.066 6369388.831 6020498.423 6317680.118 4624934.829 10391029.920487 33652452.830374 5644708.657 7161638.837 9601282.057 8970961.339 13501325.495225 (1R,4R)-Dihydrocarvone 37267751.342229 34604621.240855 36115913.487803 37174231.651874 17108083.046452 17884156.043382 31255759.929546 34419325.219826 34443671.451882 37622067.024743 38967126.280772 36111023.256630 25973317.757887 16185920.184611 38709778.341829 31915631.214317 16377933.763875 29919675.582354 18475125.753235 26927195.944255 41935759.536043 D-(+)-dihydrocarvone 22842524.139811 2770011.493 8230134.208 9725006.596 20842456.572851 21420842.759462 9576605.493 9515194.603 8420363.622 20988783.671831 11070600.254188 11638156.608776 16579340.153121 9823615.716 16004793.208033 18200701.199699 18559825.932873 14191810.591225 21207690.260466 14406034.566229 13963120.892157 Pyrimido[1,2-a]azepine, 2,3,4,6,7,8,9,10-octahydro- 1244350004.776920 587606771.676628 1509953175.306180 1980217673.467220 450723547.421269 488855223.483109 833893271.715604 855400694.414367 833292904.786923 2057759962.322360 726500763.222469 1129120923.866420 571275827.162012 618686630.314842 445304171.899285 596929257.685332 1186972012.577750 534114990.225451 195268389.902746 1427670867.028920 511467118.953418 5-Aminolevulinic acid 24671985.823632 55270840.205939 35051175.789946 40088813.811044 3110146.579 3677555.232 23052084.610264 23052502.708339 23455145.711440 53428259.276439 62173517.852716 43806845.335225 17378308.838541 34980169.313324 78968136.549892 60225199.061688 63786178.231733 11203503.008222 48932887.153544 66741806.438979 15897735.009484 4-Deoxypyridoxine 7834058.521 28655828.681740 18011148.497157 8301573.038 9440315.167 6041515.066 17028918.141798 17025822.778498 19628506.809686 24409152.944711 7184017.553 9636703.266 15901527.052130 21772377.377173 16790750.442375 25513617.542596 13096554.638786 11901733.740412 12388700.874713 12196129.679557 9139949.042 Octopamine 15227100.376614 9669236.811 23739891.104065 35965256.179732 100927459.273019 164139504.591913 33650698.203778 34181907.592549 34182790.708919 45332760.100165 6648023.806 23435360.502567 38905415.040707 3645308.441 5988979.415 12617386.991232 14799506.456192 18103593.899261 41784749.091983 41119127.475186 23365897.988726 Norfenefrine 28895995.915086 29160409.339626 83146119.480593 32989540.976576 21400186.184914 17940092.917621 179360905.498586 179395256.694331 177813049.544376 75383954.754842 17195279.911952 97525998.728019 380134041.822732 36801458.594370 25799783.464361 25489049.276331 71503231.252478 32165226.128981 175647023.729374 33940426.685387 22534105.284363 (S)-Hexahydropyrrolo[1,2-a]pyrazine-1,4-dione 18150301.611907 40192670.857107 51400720.997391 24579939.894451 3375873.125 19640454.379083 29663403.808403 29211546.349010 29664384.084081 38845174.647602 43176480.461085 14955393.159604 36640880.006411 28975202.225120 40657824.349423 31710543.747217 27466623.728153 20655972.015465 21424490.736962 21971537.987484 13309925.882685 cyclo(glycylprolyl) 5328186.313 35643830.536236 18114340.530333 4897977.858 15377665.237541 31680960.763213 16919757.766610 16896179.337635 15476879.394443 2283714.659 28828528.663589 10758204.615032 32533204.346727 31517233.411928 19771917.147290 49063087.154547 4740538.17 9207004.319 32652018.877055 18316046.333464 16356491.341969 4-oxo-2-Nonenal 15501955.995879 19112886.849886 23471626.441764 23450418.743448 13163257.468453 18148553.919917 23859775.563662 23860031.495144 24027682.040929 3614152.817 25548149.417417 21892380.694007 23472130.333943 40903376.796040 28734744.474648 22530043.808425 21122960.553784 18171655.500754 27760606.136535 20858235.463471 19510053.477211 nona-3,5-dienoic acid 9456281.111 12230288.034004 19016392.545930 11448020.993445 7478519.23 7130286.031 18335300.803311 18672800.245407 18670441.462520 30954144.924481 48671196.344127 16277600.831872 41132791.355291 25374752.183490 32921906.593317 11784579.309152 10839643.463166 53148578.117669 16925896.481666 16063370.002394 65234486.352246 Ethosuximide M5 59304117.042445 52394643.558965 95676432.615947 89088069.377684 27452864.275527 37286314.923030 95396466.317774 96382880.788591 95395825.911174 152957667.603654 140129437.424331 87626742.523753 128489524.913604 109437214.135119 166150065.207658 103315155.488760 64338021.970578 52562007.900200 118102475.783400 129386901.667661 64801981.435685 D-Histidine 3993428.619 5252311.121 10878872.557254 12333170.879678 4409526.059 7014442.333 8753896.823 8921021.643 8921049.649 7943394.978 9650119.68 8638766.742 9932601.822 8912517.797 11187503.730907 11357304.812437 7644850.472 4084980.215 13292467.444869 14482162.570166 5483275.585 N-Acetyl-DL-leucine 8258939.443 38223721.068333 27225739.046822 25940029.598745 8915459.797 15858940.650941 26521184.391992 22235635.921072 26503108.606474 9732262.912 12235898.339303 11288102.172990 13897338.429404 2724923.706 19361054.377826 42255230.670224 14973192.476273 12328385.215694 20893477.981251 18694089.918780 12367583.316398 Bemegride 10958769.189292 15725050.711348 33269866.205794 22108581.863748 32485863.210309 41441401.026971 36514943.283568 27313591.759162 36549304.127108 13009784.579915 11091203.809646 10350977.582469 19615851.552051 20107886.407008 38263918.339076 43351475.042584 12012551.195635 10367543.631179 10276823.574297 11675067.738984 11660485.515507 Pempidine 89858333.917913 80336442.045012 75328695.192205 78684063.326559 63156681.573910 75804155.387337 80409484.870328 80407728.462272 78893179.471005 85202592.876084 72259150.116766 55862573.464233 94539016.618648 117436989.265800 78203601.642799 88422641.148653 73340067.230374 76259030.480402 77609228.525175 73783848.328676 71305935.396778 Isopentylideneisopentylamine 303037648.265829 177508265.510805 169596013.469299 176421496.186067 116447563.441144 147978313.679364 143679183.391003 143961404.585461 137702587.119932 130945535.209614 123634050.846365 97765502.039419 115625231.943092 129523209.871518 149332785.445930 144507856.167630 240279702.104339 159692363.428186 134476823.546253 107345300.265553 286209735.628564 4-Methoxybenzyl chloride 13560767.774387 11146179.330938 25182556.455450 13724267.270567 13025646.075438 21515935.091263 16279885.389186 16722110.302379 16715895.444081 22282979.600603 10237972.062564 24400250.006547 13331731.408194 23295609.195054 41001563.701939 11501289.910097 11446086.660367 21482746.357818 11283840.980855 9861123.621 28451166.948283 Suberic acid 8802517.899 12993088.343156 16256083.238517 8969121.916 3728337.478 6761252.463 13708818.994677 13703927.176202 13503331.471272 13427576.778902 12640028.113085 10169499.067705 14819002.908221 14565699.394422 16617450.807664 17062676.822091 14080136.385071 11016794.169504 16653984.298370 14891298.719164 11796904.864848 Prenyl isobutyrate 10096928.243665 10829075.964176 15708595.923471 13644137.629462 7533129.303 7286817.138 12739943.119221 12482166.186791 12740899.262640 12489252.189400 13123008.775958 10798884.763259 12869741.490179 15006103.807198 17426472.479857 12509063.096114 11848949.046593 11847098.101234 11425815.078870 11795895.661288 8716344.165 1-Acetylproline 40072721.337456 43106475.907697 46931453.080874 45209674.391507 24525902.460978 39887870.309090 53127600.454543 54628746.311794 53721395.478731 48207652.653128 40216778.437700 42638527.353812 46431675.320740 53394707.771022 67312331.948116 107179674.139641 54381798.854117 50182800.973513 74208127.874486 62305729.738775 31609211.710295 methyl 1-methylpiperidine-3-carboxylate 8217625.192 17084626.884037 13463321.916368 29057548.862098 5348235.007 5444976.583 29073937.774386 23054577.379447 23010912.589226 41030064.556202 46885289.674302 82576472.413912 49620968.324482 46081737.196073 51028896.908377 54393891.733098 10154404.676347 13897735.010246 29186528.950541 34912905.993227 16252788.289722 Pipecolic acid ethyl ester 34024153.642672 31468141.633435 52140254.330434 88157192.964572 20516738.209035 21295747.408293 55829020.381629 56068392.812796 55828808.233932 88023714.313003 94127618.727243 56181639.107433 59529009.594784 43909147.357342 129048296.695085 43346207.880990 23333701.679201 23667499.700492 59096538.411672 69076281.355484 27191321.645230 Citrulline 50323407.375325 469868866.913981 469708367.951398 92438538.145659 163365471.758220 152722109.042998 241125463.110790 241014810.593650 127319665.004599 202187585.627176 52097685.203829 159774024.235022 396685779.002016 512921783.479750 426690688.241493 425816709.553793 511809202.303652 127376461.966008 135357674.626358 42486356.555848 27155780.498744 1,5-Naphthalenediamine 6708824.388 17833737.052086 9613046.229 5778779.577 6180892.775 9997070.515 10727328.348994 10932975.760607 10938871.549023 9483480.635 9619093.891 18611648.506580 14542714.597071 17064781.473485 15849641.779057 9623131.235 6987669.452 6511649.807 5536895.81 18021728.211710 5349105.986 1-Phenyl-1-cyclohexene 6865472.361 12237546.664149 13491691.658492 26297559.519350 16591523.651371 41865132.155846 25746922.215417 23639987.132967 23455188.145080 17707306.937540 13124302.285185 17654510.050127 15926657.353044 16031952.416620 20435735.725453 22304966.963207 15943259.935685 14319210.965451 22145673.503190 15738680.318530 11639525.909344 Monopropionylcadaverine 15482186.577152 41625838.059268 58469257.233316 31252416.711140 21500782.644776 29234355.247004 78202028.173944 79250517.446119 79251381.782811 68526915.718483 217167475.352382 56653028.269211 55873857.024075 116475731.464462 181956059.304569 53255324.639017 40053957.369428 19384352.376210 223382451.586051 77241066.924407 29257240.260012 N-Acetyl-L-aaline 4074325.849 4849615.794 13757623.344440 2149187.569 4969808.154 2250941.518 10995484.368786 10109511.488220 10990827.376020 7382016.275 5048813.631 14387005.068901 5546754.827 13140908.278308 15553320.524281 11335245.784634 17938110.957909 3763231.085 11186476.920004 14923921.030697 25644618.744656 5-Acetamidovalerate 10779232.299828 30718853.344611 17214964.096406 16675062.855889 5050676.054 9119909.506 31198766.838219 31346645.695526 31197487.887603 24997130.273152 49070274.881586 25685160.526587 37004108.083090 33512764.831509 58571830.806967 76071206.138233 27348038.886688 21184288.328877 28585689.770071 33104835.061295 14887807.019169 Guanidinobutyric acid methyl ester 46557211.807154 9362324.811 16112349.705558 10010367.575317 43249308.942378 48885426.410000 9129726.585 9133356.221 8311791.882 1635358.725 20632767.005876 16961848.224026 11084816.487068 4210292.917 16414980.705455 99892377.073041 8970128.481 4278152.189 16180832.811493 12726630.482078 9073610.051 Methacholine 870433081.725207 771064619.640028 1158942226.058020 1010303342.615870 506219547.977750 402260919.555217 807675327.250389 807772684.302261 839741404.783535 1281187126.053510 987899594.130830 690854497.167221 852062921.759372 685006278.852479 1544493601.417070 1013588633.741030 473777397.798542 217048793.311466 142568714.230555 542724991.175093 181228506.683877 Pinolenic acid 9865329.995 9911045.066 8931767.419 9792901.327 8947918.199 8874383.762 10482753.822372 10156032.651333 10158510.552860 15190745.477283 10249448.389314 10112791.586941 10137131.344715 9413743.351 10290164.551465 9678722.926 10025302.030658 9766548.131 5034843.372 16195047.454745 15000079.040017 Anabaseine 17910287.154185 70255020.754529 37770401.432455 30800789.595372 14996760.464005 93431891.442126 58418030.624155 59831430.684022 59829195.339768 39513019.846022 36263506.794716 66651188.921207 22228943.799285 54055329.617169 74955354.567341 183212771.363802 53338008.095879 42716537.599699 83292978.379633 60991702.911809 15514279.011119 1-(1-methylethenyl)-3-(1-methylethyl)-benzene 4683891.255 36186505.672939 52378023.677150 31640620.771986 76603663.214102 57449534.479879 47980103.432665 51500354.653448 51482080.964133 23499852.946705 16996443.155109 21320019.699892 17958916.548487 46683650.746010 42702498.443650 59851046.827303 32329650.011936 44113636.557195 120839008.045161 62008329.866077 19220725.695101 1-(1-Methylethenyl)-4-(1-methylethyl)benzene 19340965.286460 26583080.769111 31664584.190553 37030260.958381 48258411.968012 48411483.689089 38103847.449918 36897232.357314 38122059.338579 30247616.939262 32217733.534454 42657848.047445 31903741.605568 60301070.382920 44412664.260625 66352295.097054 35848978.181619 33331043.972553 53539479.703164 51886140.155722 18179885.234070 1,5-Isoquinolinediol 5451364.682 32853354.612122 52997696.059235 47280776.728490 23135201.278785 22248044.518779 37540695.159030 37551361.387099 38391136.247198 7459454.807 50806060.685716 20297546.807025 44979560.023737 35004826.134251 58133599.523046 50738867.120005 26237336.605579 22311627.137247 6628185.987 4211500.468 25544940.948089 3-Hydroxyquinolin-2(1h)-One 26348635.961335 27366105.958563 44378194.767869 65858269.709230 19441868.713701 21758460.347202 30263690.808639 32831264.959923 32822651.883675 77154470.764244 49682758.450830 29362341.069665 43165830.619994 27520004.140978 66753029.329412 45347502.128077 22687241.893660 24834589.998117 5261243.991 19938963.979744 8109130.3 Indole-3-carboxylic acid 36787068.702989 40918794.816540 110284835.796533 75034937.450217 23432949.624428 28147874.699870 99547034.366891 101450817.290167 101459717.534457 78218122.156250 141606775.678497 98456203.598683 97738755.263633 84070988.573518 188809445.638742 142919192.012259 95446461.075578 54825104.052669 87456750.418677 102945343.461402 42445003.150455 4,6-Dihydroxyquinoline 617066317.803970 719606119.527659 912712827.183298 853364193.185909 357123469.896039 196973274.799324 806576423.523863 806605357.210806 832358964.693548 845117650.686207 853763971.315767 822109116.740745 921204648.299618 711482874.035702 938215679.585047 880445474.335756 955054313.104218 831203554.890314 1002277501.997740 781585837.108557 553995705.253321 6-aminochromen-2-one 93903236.958385 104984763.468266 247594069.496494 249789397.966469 41489754.982434 23861844.503021 251029145.077173 253097763.971174 251023976.964476 204705862.672116 327340621.545499 260040082.712915 389975583.240018 115929024.243876 304883057.033359 132788286.725147 102104422.503401 112161898.826218 852906812.944857 286981092.833617 331851820.747568 N-Acetylthreonine 63706241.379554 113060524.368003 120976156.563244 124937182.367354 42780509.449776 35696485.675965 95746202.686267 95746044.019725 95074277.710248 94120907.310388 118355321.624320 93142144.087082 152035994.652872 63719660.546129 159782553.192599 136209566.956891 89555616.058995 65637446.299836 117682739.956622 95677382.612344 76196982.213982 (±)-2,2'-Iminobispropanoic acid 91368293.880222 100810609.180950 96920494.983083 100086732.799827 91613418.479754 99151902.059804 99572490.029539 98460639.227506 98197094.850041 99194118.293120 97696926.136460 97308716.920060 96005813.210440 90748656.907174 99941269.245559 91593585.914514 95235202.654400 101749709.992382 102444602.800495 93532335.788881 98680931.011200 L-2-Aminoadipic acid 133096610.603114 94390028.142501 114619153.754636 46872946.952451 67369786.090176 308146634.813234 81730827.560657 83274040.651223 81717574.265053 64448331.624245 40877153.467350 67087110.044143 63046706.406014 83897789.226459 183377100.592785 71145281.215025 53234508.574520 30506227.734682 51242293.974799 37022061.551878 46163901.603022 Tryptophol 135150751.033680 84890998.199980 149040012.145769 78714757.309623 7049730.521 21466996.814840 107542075.233620 107543207.357802 108002147.300804 57916774.337598 88636740.239587 136120869.427336 123878135.470861 161292615.916239 122938815.951301 129448582.834739 142587671.405917 70135084.724986 117916296.929905 171670283.692525 194186934.527530 1,2-Dihydroxy-3-keto-5-methylthiopentene 4690040.874 6522082.605 21787537.671120 5419676.495 2050860.182 3936200.011 7582689.915 7049178.66 7345551.879 6367161.113 5270914.114 3343281.03 5974277.512 25934624.357301 29422479.907348 17618711.361954 6608379.16 5213392.02 5057243.035 5853129.144 6815046.7 4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone 20618736.820732 34344768.242762 21681769.720263 1897014.243 1091360.078 8235729.232 33596675.033296 33597321.160980 34221016.720436 51207775.130404 45280352.334770 43415874.181944 61891527.203761 43554745.953923 25756940.449387 38477900.700343 26140305.493587 19451027.594612 67188780.695497 10239579.123203 20979124.346970 1-Phenyl-1-pentanone 35805429.665680 31500094.084169 27423494.079179 39447891.916875 36500397.918050 37550915.330765 31086032.183379 32340840.138741 32352253.836359 35497014.865620 26093722.576990 35696216.550544 29619483.374461 32781160.157223 25015956.003543 27714340.625696 30045037.518429 39234345.441173 33508416.621577 26807794.932726 38043160.916661 p-Acetaminobenzaldehyde 4161686.273 15979286.767684 15723360.887074 13494574.771738 19478711.177352 49715298.204781 22009182.699823 22047701.449268 22421744.022322 11851615.760248 16836623.906937 11175947.008258 12541523.920021 57175110.800073 51616488.031337 25834520.731089 21563906.980546 18887055.197357 33435901.799032 31696639.221825 13511011.648919 5-Hydroxy-3,4-dihydrocarbostyryl 7802848.615 21128226.144922 54854609.456471 19356391.055984 33391250.841379 75222854.542359 88777880.460454 89881341.665633 89875498.489753 13726313.478730 11943480.058890 12889677.041297 16003770.719140 247333986.787632 195271470.045180 80671203.809600 31619591.883504 26530883.928396 54257016.437328 47913160.133659 28807393.243466 3-Methyldioxyindole 4840922.236 27003308.208312 12984848.913697 4661157.053 5979553.077 6549838.691 25258793.946236 25259052.966865 25410089.328990 13782233.855086 27567591.117573 11604371.242158 35900806.033848 35563795.482552 33759788.883317 10357595.463705 19702267.977467 8045809.053 14392499.736657 17595218.451269 13717276.121776 4-Pentylaniline 14872143.370254 25705641.221201 43239331.040070 27105854.121487 10034862.432820 10547786.208628 20062206.923085 20878803.352239 20882220.032127 9549065.675 10536575.229580 5500783.384 11139860.966193 6585817.665 19316529.572307 41396659.627341 13286461.331004 12141634.675599 49362602.628677 31042310.967935 14375586.277901 2-Hydroxy cinnamic acid 75698841.408363 15527328.800555 9403819.878 111352337.053967 18669297.442419 3908671.558 35585176.670654 35511566.006974 35585261.792834 49202044.479112 48038327.668001 24115622.413962 20977037.706571 8370147.614 113513966.102611 11736603.876045 4955445.273 6104820.399 27449113.595298 45089983.292997 18860349.752938 2-Hydroxycinnamic acid 30215751.204122 79248062.068334 55137076.089718 5123304.533 27914119.946583 43679642.925762 58380968.569232 57829952.686646 58376746.007490 35745490.481614 46120283.894534 53124873.833247 50157210.701426 96941524.275340 83688336.178261 78887321.188155 51517656.591234 44244089.873406 42405630.127797 60569666.244647 28664958.029775 Ethyl phenylacetate 16875879.162349 29080144.217479 2407767.894 5291225.656 1939976.983 11025873.369447 30659735.970375 30203505.917882 30660430.485499 34143822.850534 28037077.933424 23137424.410375 35481078.043481 38957882.535716 43368272.166393 28649819.890588 21842758.317796 19347642.177606 38010656.176367 46869220.968693 35115220.843150 2-Methoxy-5-prop-1-enylphenol 3806536.367 14370758.050085 4951909.539 5528431.506 21592106.217114 29230922.488100 10569112.142561 10976650.771326 11367359.725444 4457250.937 3973185.994 16323203.341958 5366885.021 16572306.283106 31505353.797782 11974041.629235 14056577.829127 7200274.198 32090342.835914 6651125.986 9098641.845 beta-Thujaplicin 2966717.122 15317674.915260 12000762.649087 3334834.145 25677236.391569 69839746.973868 17730759.818083 19332360.709095 19361657.989512 4153766.995 3511429.594 8306447.407 4580086.229 109698402.986403 15469931.712858 134479076.387247 43146876.217541 18998991.500759 31796064.696780 3963030.972 3896292.397 (Z)-3-Methyl-2-(2-pentenyl)-2-cyclopenten-1-one 10816956.209112 18648417.470557 30893455.102084 21205673.091708 7583816.175 9779645.921 32219879.065727 26463399.751011 32320652.763401 23441044.954182 24931004.999702 14701308.620912 24655815.835457 20068948.937440 30392855.919739 28542549.935707 17859790.890148 14549527.615297 20435838.998449 24382285.890124 9213415.767 Methioninesulfoxide 30705583.810913 104389398.430543 51030401.352301 41233275.132276 43216701.194899 13068628.912647 61727714.239938 61752163.130976 76927967.719887 55338903.222570 24631966.346505 48660726.176478 105575960.141361 47322071.541230 121964223.884799 18013850.202238 105871454.006797 91380162.071298 132147386.127266 41674695.886413 52634279.439019 L-Methionine sulfoxide 28900838.516707 78790028.916313 89336765.789528 172643280.409139 276635618.070703 424508647.033345 115823437.971662 117403886.111398 115822580.849793 73665238.650194 61170017.756898 52242450.841106 73755683.081141 135269448.331995 148258393.053636 171705986.797792 114023062.591176 65673592.192552 98659822.073811 82261381.933325 41737586.873983 a 5661952.04 25385965.495664 12113563.211628 9536861.048 5932680.391 8126108.524 11143101.654279 10937102.704883 10937209.277344 8069615.668 8462017.226 8381340.06 9757218.313 16992143.759919 17944731.203570 19597981.545928 9429637.801 6556932.239 8303557.108 233990.6708 5848438.459 5-(3-Pyridyl)-2-hydroxytetrahydrofuran 4322556563.349740 14870634541.558800 9686678827.009451 2982631903.490590 4267050289.222110 5800882086.730050 9085387383.253799 9085202834.394350 9004014602.795530 7085400944.862340 7179127451.543520 7553776311.210700 10867314523.296700 16201127280.854799 16386634243.474899 11815780288.133801 7706539518.799140 6985496931.485030 6337887807.421710 9579294907.667910 4476339816.703170 Gentiatibetine 4409016.761 14962324.245557 10522717.291408 6385735.476 5775988.583 13072517.799436 11621885.902081 14730989.326234 11590618.615672 4965970.573 8373289.658 7628095.08 20727383.891787 8206467.904 15145267.433632 23913089.288371 9013125.191 3974688.02 7330499.741 33403922.936464 6711373.409 2-Propylisonicotinic acid 14563739.309882 39787618.263626 29300243.773843 27994971.979115 13720242.405058 23596844.700123 29729423.385463 29764899.894620 29883068.002411 26479519.603172 27850400.874541 24641050.426309 32005328.591524 306985783.422308 44771609.433076 43685684.315942 22912367.868921 135423773.284442 22426471.598780 31116153.718858 21690091.949839 N-(2-hydroxyethyl)nicotinamide 4929863.065 10972906.040597 16031559.706225 5258496.535 0 3556863.759 11629461.395906 11628296.953099 11833040.850132 16632761.136406 10833536.242357 6275728.863 19483098.263448 10798640.763623 20116472.704258 15837202.959733 7883286.599 6362330.052 11737638.201090 18026059.589469 2023517.119 2-methyl-3-Pyrimidin-2-yl-Propionic Acid 15488027.764183 13007358.526544 20880253.994652 75456965.611619 4975434.766 12980703.560844 19550041.955044 18330657.116557 19550560.445666 24613099.555326 21012804.100038 24083142.177817 22127776.540423 25221086.024455 24318530.489606 18492559.545065 9399905.725 5465583.972 15268738.598928 11176981.793405 2351605.665 Nicotinamide, N-(2-hydroxyethyl)- 416101138.277465 1440013214.157460 919692107.452168 292960818.880121 402218545.527883 559805127.022763 877394503.611779 883939120.881150 877402531.673777 677288725.734317 697265677.443946 741284864.381829 1050513945.205560 1565498936.527300 1602468834.151910 1117149990.383530 740400736.324640 676882315.351036 620838019.507153 938711093.629583 442501058.188943 4,8-Dimethyl-3,7-nonadien-2-one, cis- 75366714.012219 82586624.930846 112569852.881211 55359116.545900 29179999.034840 22256681.477930 76240197.408660 72563992.865156 73591855.836306 131337170.176813 115069468.139066 57630958.032062 115649240.962704 83612411.716809 110564155.370786 71137232.176196 70150781.739286 46819978.278259 98784437.306923 94353836.845878 54212598.700469 6-ethoxypyridine-3-carboxylic acid 36525666.165953 38376007.151160 53842929.849602 37643891.577587 19799255.754880 29998933.389908 48912035.302212 48917336.735934 50379181.205922 52930218.294005 54530192.396456 43263463.853560 62386134.610395 50044676.601319 66049653.657431 54958642.870985 50243928.377366 44126648.525929 74516594.815911 61711274.764119 41720195.846553 1,2-Diethyl-3-hydroxypyridin-4-one 9570465.302 6815164.117 8152040.607 13797702.938727 3859131.912 8446027.32 8384785.455 8420269.981 8598779.633 7231389.381 9673063.886 7814839.307 8571952.099 7502695.855 13067055.271967 10632758.269806 6450404.874 6379343.775 5809762.149 7331160.468 8962138.351 Norpandamarilactonine A 20223100.044726 36655388.258377 44810492.833169 22267295.493153 25329459.096787 19357627.302807 37803566.005565 38903796.495395 38727952.064176 39056547.090686 13329657.281620 23593850.049261 45997007.736385 79014197.494044 76909056.614136 67471116.449123 35338070.492651 58246868.147349 49559097.323870 36026866.061195 33033851.464518 Pirimicarb-desamido 6948754.246 10430496.483432 19234548.726885 16430434.045939 3964986.356 5324647.956 16095445.422611 16097226.728316 15771738.996711 23184638.175751 23376556.663386 11796549.459696 21640571.234381 13983491.309752 32375760.914177 18166620.841960 9429786.632 7379121.417 19625507.129153 18593074.093534 5332410.07 Methylhexahydrophthalic anhydride 15796938.587159 8572642.574 32683290.153007 18821442.005299 7276053.624 9021603.985 13947787.025312 14252460.283586 14253309.053977 21413283.496151 6366806.519 6271672.106 11552886.199969 36646720.374957 22449369.539984 144010231.621382 15874698.921991 29522273.034340 17722636.179364 6252826.479 1947999.474 Pyridoxamine dihydrochloride 126499724.577004 263386010.097349 276043418.604565 79684556.659597 86183609.861889 114453824.688211 165798262.551825 166755469.268464 165797858.065485 205445889.172617 104581357.496718 61766218.334106 183492518.468219 191293365.938925 250218673.316662 260581192.290247 197912994.914379 192261692.628162 77835173.811044 89341686.072186 73028278.945159 Pyridoxine 1211289.301 318591.5047 226593.288 9495399.26 1455162.474 917507.801 541927.4961 622363.5583 520135.329 211727.0943 334958.6586 887628.2217 48430.28428 38585.83131 0 15659561.568389 659244.9853 0 295802.1043 126335.2874 309234.2013 Norepinephrine 4795830.997 8355302.825 13421204.629369 44105791.066865 9237096.923 4045921.855 10401022.646190 10386879.186290 12174137.559301 7170263.514 18764500.856868 6829717.535 5591614.751 6380534.498 21315994.183934 29242804.696021 5981129.278 7782160.283 12480402.521101 6660361.433 8080208.42 Azelaic acid 18722633.636693 26302392.826759 40253115.479165 22829101.106572 6657454.368 11350008.973432 33765394.251637 33656226.486094 33656302.249839 32036198.465256 30962888.054224 23143682.518537 37745025.868774 46616877.212954 52211835.814738 34395460.853075 30602754.216318 24364852.915170 42028704.460652 36382752.494363 21623365.927678 Etiracetam 12427424.887175 21236207.767230 32168056.731623 26051661.480379 19965849.524030 24610712.385538 21943516.520049 22611488.741549 21968415.761103 29885229.138530 23210733.320291 21469632.230646 30513649.702673 34986309.576708 12649077.200887 38162273.490330 22488383.783059 22422502.725521 26415545.344169 28124725.148501 29736708.564890 Tetrahydrodipicolinate 39750259.355577 48335326.935189 46752415.214937 36631621.501894 9332615.217 15885668.009418 54834677.913549 53723955.398902 54831369.734681 61964223.030183 48605063.606114 53827305.027883 80784376.165045 67365774.296022 57665850.554139 58100010.262829 44991812.931812 68775159.296748 103206966.535169 72319704.285948 60172804.561058 1_proprionylpyrrolidine_2_carboxylic_acid 2821970.432 5352629.106 7341487.659 2119036.358 3724334.453 6892622.941 4298363.476 4300412.117 6172258.805 3567828.999 7384150.478 5330773.436 5558757.54 4152846.877 4620705.613 6989945.985 4923614.284 4838095.938 8627520.408 10099084.621299 1331802.237 N,2,3-Trimethyl-2-(1-methylethyl)butanamide 6884896.766 6266337.71 7804601.451 8679503.268 5785523.996 9082584.279 7596526.783 7688639.62 7688314.506 10229144.323862 5859944.717 10550607.197492 6500568.667 8514566.676 8414728.52 7593472.172 7794125.026 18214976.643109 6711389.536 7009954.235 8411515.06 Glycyl-L-proline 72506821.305751 43012347.151023 57827573.989542 79661638.384771 22977280.852519 30094337.436652 56261677.487456 56280996.014439 58252183.709508 53455688.010309 77433031.292625 64018249.133856 47792065.645299 53640046.245867 75138326.774426 24291317.155183 40335507.700376 34718537.927107 41983912.392090 75405249.518661 30460887.038242 1,2-Dihydro-1,1,6-trimethylnaphthalene 11527413.489969 31719104.134044 35048225.774602 27654422.714731 28629409.250184 47015968.236897 35355987.206472 35356236.079708 36765365.320346 24652727.351632 21377948.485205 31678215.689505 21380898.225152 44216446.917308 41419919.372722 56947786.978715 38107035.889046 29947981.704541 33539760.876512 34437936.208794 22119818.855646 4-Quinolinecarboxylic Acid 135516642.201110 58362681.528764 211323639.150282 178283458.245798 39259683.249105 33775897.022412 180443712.562485 181387047.871345 181388874.303125 200085557.266091 232136411.115837 173132319.891411 130948083.529101 36453394.647901 221211436.857256 277854443.669360 281677012.896710 214737371.273827 174884852.093136 173370475.110921 97028983.238614 N-Acetyl-L-leucine 2100351.98 8449591.412 7185748.453 3064665.808 7893329.466 30631758.705754 7138890.642 7936326.9 7904799.998 4448775.175 5565585.178 5324847.256 5168866.983 6618816.985 4939341.096 8040785.83 4444238.631 7426693.01 13660683.233975 15631538.215770 6947490.949 N-Acetylisoleucine 59634891.661841 102521243.493902 97715463.998672 144703681.580501 26238434.381160 42683910.671306 105224190.125466 106182424.947526 104335566.377144 96433761.834460 99781826.122836 96760733.956766 128835543.559858 122914706.754655 191130384.748022 189342784.620630 85924573.907701 86527073.734181 105556240.833946 111972242.077089 76996935.250692 4-Piperidinol, 1-hydroxy-2,2,6,6-tetramethyl- 18690111.841029 6235153.093 3051341.508 38406521.207659 7735774.095 4004184.811 17021379.145879 5236069.994 16953760.133746 43730842.578756 45914168.303466 3943127.84 3793011.006 7353501.733 113156449.618235 16794464.156772 17324220.519466 6361821.798 9710519.534 10098095.731974 4539796.235 Indole-3-acetamide 5835770.272 8560162.563 18906253.092518 12621578.897884 10502540.657532 13984418.250135 14777741.570226 14851568.535161 14851610.026321 21463600.800187 18334037.318332 12208538.410630 20305870.223887 17219836.444147 33184922.454477 20931078.838156 9986990.338 7057641.275 19780078.521006 12925008.003114 4761886.846 Glycyl-L-valine 48081515.616599 43521812.131630 40923044.422008 22149386.596406 24881875.149243 50118693.098910 46492936.259156 51747632.858947 46445667.879387 39820204.906642 39074155.692992 48598555.835268 2822130.395 61228157.218899 56324198.184062 35887753.161440 50550435.721714 74041618.069751 37921743.792475 33203470.942026 1863331.105 1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene 6700854.332 21513940.436546 45790571.489969 22524665.101350 41163376.260953 33887316.507541 30429336.256998 30440773.527766 29649359.789512 19427333.195340 15070849.092597 12368910.850635 11941387.822623 21320958.217283 27231966.849973 34731252.723873 21385697.170247 25530486.994391 68426485.347982 42870493.333510 16134166.102219 alpha-Ionene 25679920.785556 33938325.804751 41089908.650453 44194927.533461 43549847.472060 83973257.365036 44993263.157582 45956102.087300 45949927.918608 42847485.486020 27776940.787859 48429116.196064 37115069.203162 72562583.983899 49703125.716530 82464784.645602 39150278.350233 38129504.616564 55453688.269423 46336960.317748 17998575.054753 Gentianine 6811403.183 10037611.986092 11793263.401354 5393268.065 10372273.688287 10990341.120683 9974373.388 10045440.070831 9974647.478 6641257.908 11874243.853195 11534336.632025 10244876.998590 12830865.733860 17195005.952863 9162284.704 9909356.159 6591108.964 1680022.07 9056504.387 24146715.922500 indole-3-glycol aldehyde 53767854.969150 39550483.566418 57514777.695034 54123224.271189 14019626.699101 11134627.859346 55944304.160707 56638264.812836 56631122.012968 89875292.909628 126745870.085247 74850497.988198 100161452.735515 54998207.048998 82342209.274563 22888445.976844 29934336.394910 34915640.950007 70179669.933298 76235561.329275 48136723.302306 Dl-Citrulline 48805275.427913 32228167.330970 43122583.560638 76525338.652856 13529108.207071 17415326.848299 46453666.831740 47752191.895431 47729491.507949 37946729.639235 103668316.290733 46940025.414327 51208563.799183 272216313.059704 228237324.555682 69665915.395060 26887962.088092 27116649.329407 40873040.282095 59655841.278170 47370024.088620 L-Citrulline 57901025.061069 671515069.573180 406369902.995469 118276057.145541 212433902.505940 170604530.418803 324180399.258684 308500649.563172 288099692.302782 208251553.514165 143282950.567054 157537023.519485 335950169.348758 606945381.162873 472930114.257303 636938940.844401 411329418.030824 161596753.621159 379735060.082383 199660873.533997 90427870.578243 N-(3-Hydroxypropyl)valine 5244292.679 10812318.782227 9171308.416 8273951.461 3308847.635 11100633.843842 8585795.77 8596329.812 7955803.272 8385945.383 9459593.495 5844441.101 9395787.231 8072318.84 13248099.481260 30936494.189595 15829659.475144 10586743.995234 8778595.301 7454840.184 3678502.693 ferulic acid 27830647.144009 10969744.130794 16480518.786313 45314444.421005 15834212.554872 11568511.293114 21881249.592704 21806959.501911 21881162.611719 23954040.636656 24090078.164970 13327473.032519 23474592.641507 19243570.559894 48019898.051454 12857489.042669 16027409.745549 10564103.326918 45680440.220634 28999180.205819 19455475.548813 trans-Ferulic Acid 160572976.096252 94673245.869979 75430614.823836 123009201.679537 64587829.311670 45248838.348522 139628862.097423 140346212.019585 139634016.360429 141283384.347926 315083894.929529 146077400.649925 163567856.857781 51129665.934688 157141953.688773 58637176.295417 55718304.348034 226708916.944858 155520407.140029 179084245.300797 407915250.874820 3-Hydroxy-4-methoxycinnamic acid 73054097.594221 37787838.053477 29175307.141456 76229921.848764 29073181.129336 13487464.249994 47651169.122501 47864848.272594 52897562.402986 39228214.062757 118211437.181005 55523962.598887 76190413.617920 58577736.849310 70928188.807431 39434568.499054 29164503.376725 58559890.616679 63344616.454717 118949550.001433 45125233.202151 Serotonin 3319291.79 19363347.203959 8553365.393 6524545.109 4420626.03 23789758.247913 16519613.689315 16382044.192518 16519606.045482 6222036.345 11107332.435090 11475935.303135 6306621.091 11550011.050767 18874883.885421 34293197.530432 14791433.838307 11440883.793329 18972171.149415 20847859.003210 2326741.227 3-(2-methylpropyl)-3a,4,5,6-tetrahydro-2-benzofuran-1(3h)-one 7399527.217 16994036.299624 27881824.968477 20669882.432879 5113281.773 4627289.275 26809585.828557 26932368.152887 26810902.010222 35151220.241920 32460616.284867 24738717.367876 35591598.359646 27453930.756305 38305194.119171 24565250.978841 22932885.623563 16336412.698951 38863254.770882 31328149.827708 20983593.372871 1-Benzylpiperazine 4162475.132 13320107.507519 20449453.231165 12898658.439352 4757201.186 9834914.502 17478237.213750 17480340.565751 17682761.498517 23031822.648664 18406458.318349 15462199.166330 22557627.174339 20711635.764926 37610749.686292 33783759.515351 10379206.341969 7539290.319 27024939.199395 13693863.196903 7268939.294 1-Phenylheptane 8998298.923 20632216.697493 34094348.768335 18501741.583747 17219795.777898 14843732.606640 17067207.086247 15404523.002429 16757267.670703 20730350.659253 16199294.022824 21934980.849397 26905970.116925 49614653.153126 14665251.855099 12601574.308027 26704388.046276 23972166.673344 34367657.259553 4299537.492 50895648.371483 1-Methyl-2-n-hexylbenzene 11377976.991484 23857783.992397 19386242.939759 16899327.370943 20519328.175160 18695749.427985 20558269.161372 22552380.127476 22491138.767785 15353875.924923 12361529.866899 17565027.395937 19280085.708666 30974316.773456 18953735.489123 27947583.200320 31967045.906674 19335396.672405 31768669.837878 21258066.998775 17308444.420399 2-Butanone, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)- 10414367.492385 18225940.163328 14380501.740251 36572238.342000 25150812.388923 19334797.575511 26039611.230852 26076417.731129 26739793.117111 11517561.577825 10139351.594986 20888454.571276 21721077.417633 45028373.109729 19350079.736468 44079036.427973 43654607.206235 29854070.777146 54079826.959121 24170179.627271 46209484.305886 Geranylacetone 1016628.009 8752339.902 4213294.646 626680.3542 9885565.963 11132179.687738 10002639.014947 10027755.710493 10724291.103730 2116378.287 1266896.95 6856694.808 2305639.741 37501966.841297 11278662.200776 30157209.748262 18749271.552921 11710595.309793 10198311.566542 3222849.173 4167914.795 5-Hydroxyindole-2-carboxylic acid 32340946.741758 36511812.891447 54723251.145240 37582182.603992 4542863.083 6032915.131 49392482.316954 49525659.015747 39760340.277884 62994092.670366 48196737.938347 52707792.642119 39005599.594626 27398630.138082 70259005.158947 80845864.693338 42471684.430424 36329025.165876 45149208.384396 29219634.899239 14203315.974526 5-Hydroxytryptophol 31130126.170656 42359420.479240 65604893.813239 23861081.939854 3348413.318 13935512.390257 69521709.919241 70046581.557973 69531411.788568 18611071.141150 62118416.811149 61465772.630383 50501278.819970 88404608.246532 69764452.394661 64332923.820094 91883140.491879 32790084.543411 62494358.178954 99657207.696022 124542513.575910 3-Heptylpyridine 17816412.875873 37150982.965084 61837853.887120 43442230.489050 12527362.647084 15752432.039274 28583019.634311 28940423.600230 28584463.021880 16154681.612372 15116568.346328 7593870.376 15518873.508792 11376165.769711 27570479.307455 65346267.727405 18712350.056637 16405454.207708 71708054.372223 39349563.892802 17851545.996674 2,5-Diisopropylphenol 6846021.073 12004990.393213 12434873.035605 9765067.468 6689352.153 5929329.107 18834712.382114 18827681.465665 19746934.564958 23238433.673400 19336788.777974 14759026.836020 20278019.313625 31883206.839246 18168985.754417 20655915.315089 14027663.846088 13247081.245521 17273344.003590 13716917.099887 9035792.951 2-isopentyl-3,6-dimethyl pyrazine 4026085.256 11905354.153919 30299916.969134 8606273.025 7041008.08 7639561.792 15741809.866658 14421517.116919 14435006.578164 22070292.440713 8579670.58 5739040.429 22566975.705478 9885754.958 38094402.438111 35165324.999591 17579983.288133 3850600.67 20343983.664729 12385062.594048 5653811.884 Propham 6281482.64 23783110.452930 13810583.292448 17102743.078896 13435525.291180 41968433.556022 11190779.959457 11119605.810570 11119654.464657 13659409.970482 5154305.192 8470601.564 8463717.266 13788408.279166 14329423.789841 29964308.847950 26611886.650261 17177200.583920 22808685.078019 14037301.330194 6289620.236 1,2,3,4,5,6-Hexahydro-5-(1-hydroxyethylidene)-7H-cyclopenta[b]pyridin-7-one 14838844.666804 18162826.021296 19576918.104432 19713666.840244 10862626.651708 15705464.074939 41053144.685289 40340542.684184 41054070.643089 39658566.299180 51762885.061598 34867259.081225 51456870.730834 104872083.424717 103373956.252612 26036128.873740 16428479.121468 10199642.721046 11594614.627257 23633317.153701 10407025.684374 Fusaric acid 10790362.370841 17536015.823669 20659821.395295 24481396.971313 25906839.717577 55830535.246922 28139050.253045 28135212.731440 27310200.645127 23932559.348997 17209846.071824 15835325.620846 23612981.586118 23749587.882256 28114813.073858 32768860.980025 21557541.361547 16242535.479630 47406110.507023 47698040.054490 15204652.121063 (R)-Salsolinol 21910401.074563 4156656.061 10721141.325723 24707112.385041 2528150.037 8053942.107 16346906.080840 16671384.648248 16671042.723618 24775702.227006 18445035.705434 16314565.356432 23397209.738327 4380855.899 42394345.774533 30288765.109649 8984312.794 7806795.067 6017444.148 19649499.908653 8518522.517 3-Hydroxykynurenamine 19716584.137228 1695800.5 8775164.419 4546505.523 5453460.011 1158572.229 1739238.825 1796899.319 1796609.241 9220531.919 1756828.682 7761207.231 7446916.265 11349738.051075 10563623.643716 4353233.214 7488982.177 6064186.102 5420382.834 4837191.242 6268136.073 5-Hydroxykynurenamine 5212371.883 22803319.480185 23211118.533921 3363099.68 7679791.17 2966271.329 9178656.041 9179609.676 8920872.688 9719641.818 14592185.578240 13173289.931814 6975755.105 9997264.526 10085208.928472 25292670.788992 14636795.666862 11653367.122251 3314012.266 7377611.73 10226277.553404 Rilmenidine 14575568.237298 48574069.911386 50885601.195228 32010492.816427 11604993.229906 2322049.637 49192788.306526 46612359.083913 49146516.054296 55599203.194426 51988086.389489 32795633.108065 51530023.365843 59221684.556441 97521781.298100 107188525.619183 41358081.264817 27584453.745583 54687524.569742 29855967.492234 16147397.901972 o-Tyrosine 8541119.02 32119410.408550 27266289.151782 19711973.045642 30807492.908298 77096207.019700 36432902.787301 36432975.610832 36629872.661701 18308768.279633 19597449.179853 17854473.620735 20951358.237833 31093859.203524 27139297.906618 54220589.907255 35762711.808777 29255022.962997 52958258.243438 50272057.756003 23038206.729442 Beta-Tyrosine 1380833208.927950 4971922940.759760 3297679160.152600 1010765292.562060 1586368523.454880 2282403570.929410 3156433958.115070 3167004595.578590 3165178375.017050 2158834790.591630 2193301128.055910 2741461171.296110 3100409295.620340 5421888989.961410 4570243407.100850 4549954200.650510 3167191293.162800 2411849316.800530 2309125532.155400 3053778532.266620 1414798769.629080 4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline 2580620.104 40712912.869452 32454703.981411 2000947.04 52471968.423674 121344113.546118 53317902.818689 53432642.974698 53432628.427060 3383713.111 29178341.285620 2598432.018 1482099.271 36650394.067391 21114083.274482 56539048.755683 50853568.732396 1766481.216 957505.9675 1280342.403 42714651.055320 Meta-Tyrosine 4113738.466 17347598.048092 19080005.199315 7137817.871 9782623.439 15815471.990809 23748428.710535 24612867.349747 23760479.473249 14671277.297625 6116645.697 18193148.222004 18309621.261415 28201361.274956 31148349.068613 27050686.182688 15020176.681744 14186303.670219 24128916.007509 5000023.728 16541983.563350 D-Tyrosine 18727381.191000 26295976.638428 44357726.711950 41168105.143314 12027332.925712 9359979.735 39832131.711888 40530999.780134 39838930.581305 52561476.289532 50039409.426419 36034674.929833 46425273.986156 38253929.952098 61876770.416536 61091350.363781 29640083.325218 24951139.625310 67444123.289446 48532509.744629 27766370.194163 2-Hepten-4-yn-1-amine, N,6,6-trimethyl-, (E)- Metabolite 5496152.321 27441641.954699 32454187.219967 4783635.884 5024505.597 6258760.632 15929274.911992 16176092.902815 15931323.749286 8159946.622 5998963.627 4034957.792 8986726.6 27236132.156830 20185429.498474 35070343.017104 20371387.426266 12947060.335847 1388668.426 5354397.671 9616867.659 (R)-2-Nitro-p-mentha-1,5-diene 34993267.081049 60332004.108514 77079839.905331 41978849.058715 49715624.068514 29654365.162144 62885514.252977 62883161.945066 63433706.191396 72809324.303578 22361321.478741 43982211.537200 85735365.950420 140417587.245539 128108766.339864 101090836.781868 54092495.872957 109465142.308758 83334033.868417 58139228.932594 55622729.187599 Pesticide3_Fenuron_C9H12N2O_Urea, N,N-dimethyl-N'-phenyl- 39678737.651636 31307487.024279 68912392.967919 52975039.305156 12618859.802769 12987445.321685 60376045.619349 60765181.251060 60765894.439332 100585928.025310 130617673.174857 68549097.645487 107640737.184474 75344504.077416 131497061.073431 59748451.017144 41305156.413834 34609523.331239 53437831.694579 56568860.976750 25094612.766559 3-(2,4-Dihydroxyphenyl)propanoic acid 42784795.821079 49587864.986755 35133519.861876 69363243.172414 3867479.409 6250358.885 13646538.467814 13312094.596332 13313802.305557 24057942.999795 25362768.163592 9836679.3 6934558.219 37640148.957658 57385656.931901 56460663.771217 13512182.919121 12670879.695642 10646883.086643 18572670.089151 19886580.965451 Diisopropylphosphate 64009132.913851 49517449.236727 44744041.392495 52691439.033606 63651378.013766 51356844.803287 48482557.136566 49560372.970819 49527480.064185 47402101.084409 39063651.119109 58321368.549541 50902439.331759 51492881.918925 38939886.733212 32070254.171793 52296859.029428 60056803.482253 46871679.342200 44416287.126478 78913858.552853 4-Pyridoxate 12261967.210587 16573681.457131 29336670.652548 21853952.785142 5709737.825 9979203.595 21841792.042468 21855112.765107 22328086.009186 22624817.764218 22883908.992563 18164156.254921 22982710.521002 19070071.528556 31125099.525994 31805346.003864 14554349.989502 6935648.664 33219499.856772 27078759.696631 14934295.245662 4-Pyridoxic acid 76499330.089290 95633020.268187 191890182.900806 173308206.121480 34846242.066970 42995324.001635 154363639.927124 154395708.431839 154835837.900281 184138906.061742 198093167.816164 124342069.436718 196154774.305430 137250908.788732 244226034.577171 251369731.418087 113573649.207136 92094302.734380 255201129.530720 195013865.168872 88650411.268864 Normetanephrine 6879934.659 12422586.081732 16725794.205213 25732231.839802 4761458.186 8672620.7 13995240.843135 13898300.162181 13995526.300348 13353088.222210 13529085.528975 12028338.237114 14291502.488300 13748518.986019 21361656.592101 21043668.388716 11986923.084775 10133300.967097 18790895.485147 16148331.568762 8739271.814 Methylnoradrenaline 9358681.022 36145824.699242 24845540.579227 42889253.178962 13545617.677871 27275685.315731 34250305.602371 34741056.246444 34739926.489858 25371451.164988 31611973.795317 40748539.598809 26849003.668271 28818292.240190 41762436.123797 23085329.200549 21310749.767075 19852346.917972 58049005.394444 76126315.147540 35263119.037495 (E)-10-Oxo-8-decenoic acid 9251354.697 4209963.465 3683233.577 3418799.354 5909728.715 3844673.415 4676522.208 4678917.736 4730826.126 5329525.177 4263104.613 6993429.799 4751416.977 4537778.978 5029743.802 4301935.156 4553603.625 7903287.902 4595125.994 3897195.16 9269664.053 alpha-Campholonic acid 9358555.057 24311872.992484 33128229.966539 13437017.755500 2952479.527 6727404.751 22021883.069448 22532790.140293 22052730.312720 21763247.265098 17251140.760032 15818204.504308 27141658.241609 29095775.149044 28699589.070379 32746726.782350 25225544.555210 18082564.550979 25306936.136571 21965175.155455 13798257.624032 Methyl citronellate 117288842.469211 100945497.843035 147360591.500471 83480078.815701 3581458.144 38679109.022231 100646947.804233 101535700.400612 101537087.039657 161385707.404550 180174581.369997 83427497.524538 179575460.712053 102141651.138982 158926879.352139 109948271.769903 92267416.125739 66605902.271976 147741715.230531 137370793.186796 79527855.882574 2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid 43423784.757323 144009942.592945 167956979.438057 77112957.793533 111549855.240337 102117937.263707 108486153.145647 108603309.404615 109358508.128409 89651814.421100 60717237.156729 95034836.282211 95665903.482440 151781204.977448 104685825.998413 181954532.578135 133800503.654097 127167913.530047 104090620.463007 136538943.982434 74945594.586751 Pseudoecgonine 9730132.276 34469559.865077 26101390.795864 16353102.945308 14311393.305584 29711730.147196 32532492.814496 32531294.156806 32252827.321628 18804959.956613 22077560.324839 17884553.160019 26152930.757748 25553401.951961 34832495.156127 37836111.097266 27867893.195011 25782678.235731 48093162.557837 56691237.315395 29215141.958475 Tributylamine 27091549.088530 49102983.397337 17191307.763279 26239436.818633 81668573.157430 62352263.472072 44830527.203015 44216622.040610 44217232.938858 23917990.296162 35938766.788675 60226217.723753 13052125.728161 113761605.063186 35680514.912783 72249990.089546 71827446.941584 82831905.609280 31847558.246533 23993792.129377 51900980.637252 Alanylproline 101362511.483210 80576240.429708 68703599.363654 51293674.377762 59664125.995746 89401487.217041 74458534.756018 74454832.070747 73661621.075852 57634135.359723 64773339.222375 73768839.489481 43474803.708430 101163345.073713 79903035.128556 71628886.630247 113188614.263552 99335969.214802 63758945.495198 69771534.752355 82096227.407603 7-Ethyl-5,6-dihydro-1,4-dimethylazulene 828575.3981 372262.9219 4092043.921 257657.7094 304723.3118 554153.5788 1846253.271 1005980.125 1106271.888 705321.1952 816622.5216 508147.3242 932597.0473 2594680.873 636657.3171 6286660.888 3192377.646 365071.7351 1554742.36 1676201.699 407822.6677 L-Tryptophan 30427192.567014 51177556.398796 47968372.549050 27100606.873622 26352768.190464 45259959.964201 27929193.520039 27914807.451846 26600969.140717 25328759.094359 20030140.262155 43648721.072465 25992662.649736 17173359.966116 27559967.336086 32979079.760092 8962287.004 33311654.079810 32377530.827929 70791404.378287 31948167.066721 Abrine 287551394.797162 740479865.512082 426469490.272826 278453274.506641 250119820.990710 383332930.488170 466231010.348519 472903689.812337 472942247.753475 423660188.304367 420891475.025469 808478581.085915 628685721.200818 712951825.269517 738881091.720035 418965332.969698 327713039.350955 285866524.940575 277988794.093410 759154401.890609 251017905.312863 2-Keto-6-acetamidocaproate 49535869.947243 63321960.542934 99210446.123007 70975259.247873 60160995.195218 95195182.341764 83233237.479162 85172449.243096 83259764.458219 83251531.932622 67846826.546606 66311995.625038 81134068.565226 83148637.994801 100062590.190896 109380359.144611 87899021.733919 72889211.337685 82202107.059264 73641039.179918 60711975.535637 GABA-C5:0 17045188.091699 45925372.605814 25975706.230316 46419417.006636 743648.0967 6322387.092 24872798.631155 25292360.351898 25288971.034296 13031243.445709 17536310.705371 14824052.442551 18244592.558176 19468203.589684 26852616.843968 64761178.189993 24772532.472151 12201916.367715 10536114.629814 13197352.115023 8903395.173 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid 48012406.177823 181843944.824705 167204895.775654 71080797.388714 47341892.053858 39413855.260972 155364994.376591 155373341.911855 168312875.994798 166273237.597176 115191553.719320 82394977.303148 184136639.533975 284406744.064991 266366848.315351 321297391.335277 125066731.813197 169884151.405465 177502674.227235 159355873.581194 109232672.316493 n-decanohydroxamic acid 0 0 0 0 0 0 23352964.067529 23366255.241829 24062685.106102 49956674.486200 100961958.035521 31052838.964065 42168996.003025 140465961.169921 158354179.854055 0 0 0 0 0 0 N8-Acetylspermidine 36903413.873736 271440404.526921 86580523.327946 156286412.140034 21552473.966435 17933863.487693 89212907.979750 90040074.694100 90041776.560690 21034174.625875 41925847.272170 27932392.374687 42894650.656686 66860869.611610 83353516.455632 160330578.195652 135413745.557594 30829237.705419 43811127.643909 28290197.969911 54808627.407034 3-(Octyloxy)propan-1-amine 198028158.739379 265042651.794483 241466618.588090 209693629.143097 282661476.584193 563320787.141311 273198693.787790 270920375.106578 270908819.418479 306234975.079526 134344093.835699 574653826.687252 150932852.968103 433096374.840145 209384300.473377 283030772.912975 283291427.193262 404703389.151394 129880647.762020 135809579.361350 429394952.954231 Nalpha-Acetyl-L-lysine 54432040.522869 95918928.366981 79648540.408748 39565327.526304 47789484.592028 119469627.816457 62229029.117952 61557474.806719 62231001.388984 35798027.287730 44815681.050765 39671832.116357 47753661.416528 95311285.689875 97563785.731570 195281459.168051 76542207.057822 42660802.232790 44406580.704159 50368787.746763 10473965.998459 Gly Ile 198162816.486077 304194800.359025 240463205.196080 99339498.697032 145510535.943732 219639006.783324 236088587.656238 236346505.605134 237111011.868872 205926266.574736 257852812.087040 274007814.831197 180433580.201200 441899587.682297 422763694.872905 218862946.803749 217635191.795229 265028106.207292 215450852.390760 243403060.506984 96237760.911660 Glycylleucine 6179315.587 11660600.188970 8447658.046 5446975.049 64650216.034516 5685825.247 10256649.315002 10257025.153462 10032338.167272 10649670.492310 8421625.455 2020006.842 14770900.484726 20892818.362310 14903884.772799 26502932.943143 7978492.397 12482221.321912 13202802.407448 12550365.291162 8672858.989 Congressane 226075.0538 15944318.298817 6594272.335 737148.6039 18966650.767335 15078781.015400 16845943.620994 15719456.993853 17114139.020165 2897333.612 629817.7742 9423610.042 2169721.872 70794207.121065 14413006.907150 57845077.665188 30507264.914849 20450360.791891 18973105.428055 3040091.571 5944256.933 Kynurenic acid 6960755.636 12417842.484403 19702513.130113 6837693.472 9942483.627 13409832.783808 10235870.736644 10477021.820314 10476984.300928 7140609.7 2623833.431 6243828.948 8252908.086 12936997.616303 7958368.294 24612045.699915 16574497.034566 10558988.770164 7036087.489 14973592.833702 6112778.756 methyl indole-3-acetic acid 1195821.149 4640514.725 5043198.481 1585245.859 459733.9828 100057.5348 2760424.408 2827031.596 2761096.81 2311706.175 6413952.453 3582081.187 6025595.765 5407944.594 7840147.878 2754783.68 1731102.28 724383.9472 1125769.69 3296879.202 1217399.149 Indole-3-methyl acetate 13066373.918283 35911971.691835 25477312.180752 12771394.251769 5643396.09 4074075.668 29135784.005285 29033587.965996 29318973.725116 48257652.185446 87223988.176413 32550790.515256 39458443.353605 30792815.538572 58706725.323792 31342403.630306 16122370.344772 13009189.548557 24187321.430895 27474294.889999 8598826.94 1-Carboxyethylvaline 121870827.530454 30019789.883285 34957455.934477 199471741.492921 45479767.886402 21760034.113516 186483033.436641 187894846.476075 186487229.754926 181275067.021372 625963160.586842 475462617.429910 76777081.204782 22971780.413594 28090895.639897 171872976.305423 106002385.641465 108290824.661233 224224825.771760 356897129.724545 162607279.212033 1-hydroxyhexanoylglycine 66618561.333482 42934219.243830 72416827.259074 76934134.686655 50065918.244310 59675058.219891 1246695.847 77170973.549823 86805720.873053 68858331.813149 176079416.202086 94780483.956892 131872246.654279 290905.1032 883301.5133 78333780.418141 54622023.405065 43397359.577233 420459.0194 147171993.608022 21366841.588864 Possible Lac-Val 169072098.478927 14272684.042067 369690474.025312 235692525.284933 77870095.515552 85130611.366001 267084608.451397 267109019.598258 232990919.582505 406088566.239624 283221994.829981 223959165.689680 175604005.808174 191465601.703576 442138050.684592 67979782.295698 51816529.684911 162363040.233092 239968577.949477 229780667.403784 162135562.868487 1,1-Dimethyl-4-phenylpiperazinium 11172117.838897 27860824.828160 50725975.383778 37543107.967606 2594682.672 6479970.912 40888463.863573 42425606.364626 40882227.585220 66333497.079836 63417711.119571 39800753.727965 64513879.205484 51571301.650758 94391772.632906 56296015.803500 24225803.281306 15077412.059895 46001616.727795 25291237.588156 11294763.645974 5-Hydroxyindole-3-acetic acid 1290813100.915510 1070328628.964080 1962594443.301630 1865650159.163950 419318460.200557 364678864.726024 1853550428.695110 1860062791.568760 1860002208.772560 2387762949.055640 2289649688.157000 1791914529.582610 2205737898.121080 1282284377.472940 2473928769.511180 2483904094.680290 2461998173.560210 1952718808.779100 1879056508.193240 1880477177.298160 1053234422.056580 4-Methylethcathinone 13891441.063468 28426861.254004 19155275.393144 32594449.377926 51962562.197233 35738301.381154 28190682.900299 32301558.725567 32171980.096723 24396886.155126 13572241.165672 31654981.661729 34075454.192295 57646478.891197 67337703.486300 29994602.720856 29275797.395123 59871119.538759 33729290.033880 15790173.631575 45825812.779836 Match to DEET Diethyltoluamide) 41102102.076416 19118914.863302 15600042.567099 21364143.724012 56409689.298556 24310382.879572 16219309.774315 20124170.818990 20068010.410066 13591469.723117 33939902.059304 18490339.051998 21060220.592697 16963442.272119 38965678.490685 18927127.160300 21951228.966607 15284717.466967 12904207.832766 16994288.933129 21874571.309576 5,5-Dimethyl-2-phenylmorpholine 19039637.723625 14877668.711929 17933957.296679 30594209.348049 18154084.147069 21257299.149845 15542579.713266 18766335.111500 18754959.385721 12397985.327630 34843444.088884 13324382.581791 16057336.323881 47935199.459142 19638831.044669 10091934.633770 12209772.875490 20145645.305781 26593180.874314 15591971.731196 24233421.029300 Pentedrone 44396154.834018 45285246.780561 49488808.564124 46881751.945358 40782695.204960 34785807.703676 46837334.275402 47605693.520118 46838838.427345 44090185.725426 41531359.997311 43199970.166390 44451001.512323 39203487.488841 53074191.624504 51253800.732937 41672134.017328 41581488.831046 62380281.525986 46563100.887400 41013533.720012 DEET Diethyltoluamide) 10608461.991965 14952062.320232 22319163.811693 17345744.820391 18591970.156672 25694594.128592 24251457.747897 27024614.031887 27031677.178249 12737017.903577 12280299.071603 13183053.147265 19674608.744609 39093388.084359 43383931.059585 17370276.926693 19437666.862390 17741482.548100 18392370.246054 10893793.534133 16770933.852851 DEET (Diethyltoluamide) 83709706.851201 63894557.428406 55096202.605127 59948552.506427 95517036.879769 96854922.207044 82374803.593239 82375051.961483 82238153.309091 81423387.167257 59035006.938902 68582972.274885 87685573.574937 49987298.376278 59280536.726331 45418550.665132 67954956.353126 99075508.899432 62281625.809099 89353307.806277 112798414.414813 DEET 33218634.974448 24318699.005815 15059520.972149 31554221.544795 38124114.078458 26653757.857881 24384958.435041 25884907.696008 25812720.919889 34596829.055554 11675635.272927 18893016.877585 25237414.708234 20176753.043969 14345358.925727 27339890.077191 25565282.108374 25537323.330801 22287621.856625 34394644.747859 40558573.278524 N,N-Diethylbenzeneacetamide 44312926.562879 51483549.727381 20256060.386667 47946071.487001 49227936.076842 43749172.978142 44440154.507095 34661692.415218 44406288.723072 16289777.541120 51140675.912589 45352591.753814 23081180.957908 23895256.127572 15618722.551510 24963785.763226 45108891.827158 45324585.199676 29723840.147753 46808658.275852 45265183.790459 Methyl trans-p-methoxycinnamate 2321726.67 6406732.108 7964907.882 11570825.738755 25913202.760389 21699063.050647 11926741.475348 11696952.730445 11927464.737417 3894517.25 523530.3169 3394392.591 2947538.913 3178112.643 8803483.944 8621087.865 4440062.747 6415365.743 13362845.217910 19733680.209955 11594628.880913 2-(2-Hydroxy-4-methylphenyl)-3-pentanone 12263707.185524 17468877.243928 23384015.574841 16308261.405523 11989027.008702 12388374.053955 19564741.110097 19567433.963602 19798500.423841 20848356.013021 19331053.357658 15137780.967299 21125669.433783 19189870.906440 28144025.007175 24622606.705181 16456100.199963 16825354.793517 23712723.978413 21111074.560298 12942223.735629 Ethyl 4-phenylbutanoate 122926974.538047 86381378.434235 167053903.945594 173420940.198801 28613719.232653 19246153.929426 172289769.529130 171582896.031131 172289438.622131 216781799.599237 214937497.973113 161076674.839951 195891471.319583 93268650.950502 224413668.515758 248393336.923473 242094229.508801 190107843.316911 171017345.317038 158828182.485749 95043824.571520 Irisone 6024980.471 11848146.604829 10827514.314103 8028307.479 7715629.116 7653010.209 13048182.162535 13163720.922106 13261787.636619 12523291.839582 14531903.977262 10240270.643408 12749690.402872 34485244.833282 16281919.832772 25472119.513369 18537264.613507 12876782.545318 21045834.128731 25624243.114739 7529263.787 beta-Lonone 1575456.033 7550609.455 3052647.295 1870786.126 7061254.448 8472882.783 7732950.998 8260167.233 8793957.9 2158661.103 1658890.572 4644018.597 2239728.091 21511778.379372 7504465.314 26176370.955639 11387653.376658 6956396.54 6617403.934 2031255.676 3334575.677 Scopoletin 1439787.912 8556271.948 4629111.909 0 2304681.048 0 4057639.455 3901414.136 3892584.24 2649023.519 0 0 3881150.845 15939253.770499 4400091.744 23210572.908032 876035.3476 463278.1223 4299578.738 1499498.21 0 4-(Butylamino)benzoic acid 49535649.017101 31239104.845383 33542073.555742 32274918.395292 31508387.985675 23441651.082845 29522799.816003 29520710.627008 29230708.016156 29524294.781669 22022408.768133 21008549.610540 28530325.315738 27757321.120138 26159971.420372 19899661.049313 25310745.717696 32529175.729001 29406341.945180 34760298.871762 27853560.094763 (R)-N-Methylsalsolinol 19516493.503497 17385952.408147 18044215.756928 15168623.005863 20053150.984542 19956887.860883 14047411.481573 14076300.671411 12701539.610428 16337950.413554 16309729.142833 19726518.699292 17658817.789878 14579510.352493 14738480.478268 14748929.207012 19881674.218679 17168249.259534 18788591.919168 18519321.412827 20231173.222747 Salsoline 11454332.516480 30289728.251026 23994994.772445 19805401.051776 31550647.397976 44626128.074052 37833355.304632 37885693.332917 34468859.164039 13297487.161332 22892672.105053 12357893.949516 40088288.691607 26883280.842661 14227862.187126 45516980.568523 35368128.688100 29319702.809930 40517000.326038 39173267.185672 17123470.943695 butamben 18322068.788475 44691438.764176 38523759.329971 2285008.304 18708059.995280 6733608.897 34131092.129499 34166653.342161 38257948.312836 28392791.753251 3586761.645 32761383.173322 36354366.858441 65159675.313878 45056539.845459 62947664.314645 37285560.558510 40125880.968060 31316455.535521 28674198.871642 30136622.877696 2-(ethylamino)-4'-hydroxy-Propiophenone 72722938.067785 50834581.423193 46526933.122753 31273846.486915 200699.1509 93052041.620096 27778454.193583 28901603.296825 28878946.566364 68939560.979314 75526152.785069 50413104.788217 48920932.950948 82252251.175632 64611177.431239 7108001.931 30582468.804839 37580952.089336 58282299.446186 41127301.163248 48717309.757107 2-Isopropylphenyl methylcarbamate 15531963.353642 24814378.266654 26374552.088996 26078873.166152 19019792.339931 17635069.514297 24318513.021822 25102909.943455 24322953.212052 12683134.610861 11474648.862032 22121472.390640 28803131.203065 19108999.020795 18495233.294389 29010152.530687 23206920.799810 22773004.922457 28129296.286599 32006424.460689 22851538.331423 Isoprocarb 74824334.870993 54960464.933322 56195041.012596 65556531.384786 57173111.201874 101703648.052423 52562476.662323 52561695.220565 44608889.842319 42999555.965782 54737531.578384 35708540.616887 99662131.249271 55998789.596709 53943453.033304 55632587.221746 75784527.305607 56340770.712256 55410248.734973 56525416.097986 44104563.394516 4-Hexyloxyaniline 14146812.260088 29196654.084961 39298204.027183 32829458.058187 5277362.054 12644090.945201 29434037.968977 29437172.095142 29830129.041326 23798115.985524 24631572.364134 13020651.439483 26725073.380545 19599159.766044 42060087.496753 59890981.353065 23390321.490658 18298863.739235 63298817.468705 36876615.098593 15107588.329307 Isoferulic acid 295627142.484641 174342890.726211 134739310.812835 226307645.058672 111787626.004805 80552516.798339 256380645.154848 259981232.677991 256368710.814935 262053273.528437 593936572.895372 271763128.817789 302626001.673744 92286147.697844 280887420.085655 108011767.069043 99107369.998204 423586260.607631 288564614.250102 330603635.977745 748734830.314282 (1S,2S,6R,7R,9R)-6-methyl-10,12-dioxatricyclo[7.2.1.0<2,7>]dodec-4-en-8-one 52637303.133047 48722896.559924 39237631.972531 36442241.746032 45828801.503270 36552531.492539 39363343.653172 39328481.544592 39254762.684714 37258780.528979 38210668.399344 36979411.829373 40197927.067289 27683945.340084 25765673.632211 22270061.525913 40613058.120019 43733677.242982 32101500.331997 37772401.612829 55103434.196947 dodeca-4,7,10-trienoic acid 12648192.882551 17484797.527474 21261386.386219 20918783.036028 25569850.217737 19035546.973759 25705021.905161 26328714.759372 26341589.620494 34582998.402451 25344260.343960 20619861.442857 35616554.810122 24877645.223393 32713042.652811 27556421.836003 17965476.399668 25486622.405114 55993975.288668 31330394.915343 12882343.571374 dodeca-6,8,10-trienoic acid 38294994.922802 34904982.065344 47065313.832798 62081863.751014 20252146.420278 21499718.616747 63215564.008180 62354818.918175 63213856.631307 178708324.597755 102803857.769603 82514733.137803 104322873.450252 71516996.734834 111271908.040095 32264790.462052 30741578.102623 91998944.745400 71758855.700344 89520615.479596 44558600.754662 Dihydrojasmonic Acid 86853892.041050 56721145.859354 55203144.997818 61697870.983057 6717838.689 22065479.230152 70282059.584658 74757883.399016 74786267.186839 114393734.280712 199658614.409867 95464107.680546 113578993.377069 72557492.339695 76436126.228625 47051165.326600 47569610.097151 52934231.029459 65975634.129048 120109129.277444 52501805.118741 (S)-p-Mentha-1,8-dien-10-yl acetate 33547641.195971 58115413.941289 68725348.734585 72695652.522790 73533268.453671 116576624.602192 78262187.746379 75567999.076939 78146832.801731 79026462.710770 56798234.900635 88393805.388119 66372889.872421 74900470.085887 102986750.875439 115461092.301075 53366597.643357 53693346.352791 84976139.059031 87828029.683368 20027012.144384 (2S,4R)-p-Mentha-1(7),5-dien-2-ol acetate 18529203.552093 19074844.829278 29036994.030656 28071533.824720 12783666.218709 3808206.077 21906387.069734 22678348.497793 22640926.150682 51720646.597998 34844335.218713 21944215.971527 23724954.463195 24432968.756904 25088527.535798 24819135.174642 17923679.844271 25463383.750394 31651642.114667 27275604.790347 38674909.738075 (±)-Myrtenyl acetate 29956821.692745 70418771.284578 122235853.159648 90063736.583244 8265318.605 10406176.391052 113722936.124862 115035793.363848 115035638.257474 153121154.732199 146282146.394631 112773544.393986 161819771.257739 134597505.021612 174341637.084741 107738763.371542 94273867.320269 65154043.633469 168768306.108656 140927356.029067 87987782.948268 N-(1-Adamantyl)urea 5914433.58 31786361.470917 56140205.609928 29117740.998954 40036630.812110 5757591.255 47299838.720016 47584552.393187 47300012.523362 68683156.451613 62164809.474658 36096327.659338 72621167.500773 64739498.066612 122964948.905840 61996892.913961 30415096.441655 18293650.718220 62391724.410275 30063087.887769 6381071.846 Glucosaminic acid 26890507.088498 14891406.969933 11035569.388167 20397143.165553 9577756.488 5437699.493 23537693.352187 23795577.785932 23539140.873680 22968492.747759 55529151.460450 25479588.620288 28289005.314885 5689681.673 24335269.962874 6102401.949 7520252.611 39992348.648512 25529114.590219 29547541.688599 74795966.635718 Methyltyrosinate 49047240.349617 34266002.790680 38435410.772211 95204803.484703 13127622.387421 22198783.178408 46139130.398642 46139497.908042 46394904.741911 49725460.991901 52388971.523719 64894399.467505 61790843.418907 39788603.532595 79010177.316367 61392890.102295 26995209.046062 29662608.146102 40834347.863870 59279908.438214 34669065.558481 N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline 24256737.452581 14649080.995954 16629060.579483 47640588.546116 8850742.512 24236362.363553 23195328.670438 23193084.223667 24353514.526005 21248715.932474 34013422.668067 19263527.646478 25820731.474182 26801583.101354 40942733.184518 71059607.812089 13748670.148604 13875275.055505 16331330.149900 42408139.119903 13126222.100655 alpha-Methyl-m-tyrosine 38683523.975545 51067764.980766 74718507.858715 70714805.510475 12283352.363534 21860588.517632 53251709.940252 52836972.955613 53251888.127700 69576067.753229 40845155.791072 32794731.416028 49334026.111388 33498887.076548 50031538.997989 87490575.235110 35736054.938915 30990959.472644 98570160.814146 91920386.194198 37209372.703939 2-Phenyl-1,3-propanediyl monocarbamate 39940188.830058 24701867.435418 32829731.874702 60215454.341244 20586553.281074 34891843.352421 58856011.360623 58745964.573602 58801193.266355 53129576.979387 93345495.460258 57460840.107179 78568917.719477 123847839.936299 140311341.283268 57245212.088060 26708926.093734 37338080.968201 31172836.721781 52275313.123576 41853193.741866 2,2'-[(4-Methylphenyl)imino]diethanol 8875850.322 29298583.978159 23977931.661115 8264743.036 4759875.748 3344633.168 15329203.060853 15718071.999673 15715345.091970 18829528.181922 2696692.328 9664979.702 23125411.008461 52781513.023015 29263239.038361 29520630.543183 10407348.397060 19129849.261974 12628368.934579 11806527.793622 6215684.113 d-Dethiobiotin 6404245.993 51170591.684905 12335208.049156 9011489.318 7950290.399 13968687.637013 8938478.342 8469398.409 8942701.073 13804664.427245 7627876.82 5510851.322 10452660.473661 5669780.588 13009508.393702 9121494.086 8340503.751 8470258.969 9007549.843 6187848.471 3395593.831 Dethiobiotin 22954955.198520 78227619.309777 104011380.109665 20312752.181769 26520486.212292 43253008.586724 52675861.180364 53387266.398321 54335830.900513 60544395.078805 30766858.941791 12891000.011165 52749969.553279 96984682.872443 116583751.048610 77328976.624275 81423566.370777 62001046.791910 13282257.359989 20263058.145819 39023775.460535 N-Acetyl-L-histidine 5036995.738 8827489.656 4692637.538 4094402.887 2640613.546 4279221.486 5490705.306 5311415.776 5491794.925 11373149.867304 6636176.164 2831681.828 6578880.536 5538117.447 10114275.798982 7610584.911 5053974.642 3119035.529 7849804.441 5143644.735 2786681.965 Centperazine 4041271.344 20739696.253580 47421804.962856 29395935.610749 7280230.497 13135330.677068 25834435.012240 26034133.965932 25640375.774771 20061769.079361 27320734.239041 15599586.866926 26914993.784625 25571271.252003 41416933.691439 37142635.710828 12300646.219496 3829370.892 32779413.520179 20661110.656102 6840607.198 Sebacic acid monomethyl ester 1950547.163 16021020.758824 21645920.602450 4869937.475 0 400196.1407 11857583.569269 12204402.392721 12205076.958146 8697263.123 10690401.351479 4612931.201 15846182.541973 17750390.843772 19990702.687884 18987001.790479 12376776.878425 9301247.532 14779098.041052 10246613.394616 5600501.037 (2S)-2-(4-Chloroanilino)propanoic acid 2981316283.682250 2762761367.753850 5480055726.719200 1845245874.183820 3167787478.899040 2430064930.734690 4071974167.780950 3933441539.598300 4070833379.607890 5228117755.604160 2367343085.992350 5190180898.282850 3070560883.908410 5111315818.189530 7926093961.101560 3126130439.471130 2629458289.050100 4756465369.886090 2971741217.137170 2471905616.566520 6220271834.767490 P-Chlorophenylalanine 813325529.613202 703843828.034593 1961305815.418160 760121811.718352 1082991784.417800 807097.2622 760944400.284947 767725004.638103 3749824.262 1758478416.443780 861184386.666312 1803746319.155350 843779681.060636 1772748812.126610 2698939466.361460 1242770.392 987050590.274467 1721621146.782050 1086275977.508710 710671866.262832 2270203156.578310 2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one 21249746.919838 33299226.373304 50455141.093842 38429513.435260 17195838.124397 27284224.592421 45731922.747381 46279929.686491 45732281.422584 47804216.617991 47755874.319025 37436352.179142 49115673.674430 50133602.752167 63186174.114992 72773334.038147 40987247.002426 34018229.247367 69451857.588452 48326485.325428 24122749.548364 gamma-Glutamyl-beta-aminopropiononitrile 27155773.374176 42626285.672110 67835177.930338 50521429.767128 28451904.199083 40824721.329596 63178036.827546 63601626.652923 63603462.622387 69928369.764939 69950843.972532 54194366.942490 70791282.246274 72675746.759959 103730899.542502 85196048.559181 49216480.304495 41145228.403224 75940975.564545 61907662.889115 35559244.010592 dodecanamide 10163585.235738 11611221.375077 3928818.994 5932633.351 8239236.321 12276478.972703 9874036.915 9870143.234 10760418.636567 10050012.035690 4402043.132 8652312.832 4885973.905 13927848.425330 5330088.787 13998183.477323 23441221.108908 27070215.753121 6733116.222 4523140.352 11807963.148442 N-Methyldodecylamine 24519764.517389 35443037.592942 15063339.693237 27592593.263275 74324894.036907 71282208.426482 41617593.285715 41188603.278312 41611283.395728 20458240.584470 27234480.379053 55720864.578673 10917913.402019 106761136.840846 32013114.507255 82277227.969867 69666192.973947 86822698.989815 31020693.753994 18703834.601426 47306877.728682 dec-4-enedioic acid 6708731.272 20615520.457007 21196685.195430 6287323.695 4384246.93 4523348.119 14614486.659762 14615053.261917 14959081.342421 196221.4306 5846907.156 4398420.743 9915963.812 26424756.773294 21566471.349159 44692659.700436 17938117.269384 12027561.724164 9743128.297 9100454.256 9347944.019 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid 9326817.766 28029981.288430 25708389.787157 17749383.661368 16079098.486743 16872139.482538 22689904.841592 23196628.889420 23195906.472286 23109209.195717 24261756.199130 26209333.601132 5646474.843 20045243.793157 40579724.633482 47051355.329194 30905076.754055 12414116.546581 25227310.348185 26115082.651095 38312093.863473 2,3-Dihydro-6-methyl-5-(5-methyl-2-furanyl)-1H-pyrrolizine 3911648.062 2882811.111 10923283.451221 8417545.633 3587533.638 789150.1098 18261661.230372 18677362.508610 18260989.161231 28205685.782448 17896560.601340 7502040.229 20266296.634810 87846018.821038 69535961.714507 15580221.371010 19845264.455775 6312081.813 7081798.609 10513011.663785 4077087.206 GABA-C6:0 8965813.055 88803876.823161 14280097.573264 27366074.733085 3159128.359 3414388.152 16395989.947758 16391655.864231 16971207.336538 3740965.609 5260180.441 6245285.642 6227861.893 12668732.415791 13568806.560031 55352178.969040 15375124.978254 3845361.124 4655572.56 5684491.216 2470414.834 N-(5-Methyl-3-oxohexyl)alanine 600050.4997 17304448.460226 14162175.879497 693287.4602 947494.832 949321.5933 9629357.633 9639581.334 9864136.005 967768.4158 1710303.058 2485688.583 4557823.752 20536127.613599 10726459.017762 48842166.428448 13723421.558376 5473568.622 4810122.103 4248234.646 840116.5953 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine 64445867.732805 56174863.872004 77651547.431093 37713549.926616 50523771.862190 49006118.498450 61747657.830337 62789053.355831 62795175.829161 65816136.307134 52672473.512550 157266204.899267 37824997.189943 91576570.950010 51385790.330459 47601767.819421 50474244.094885 101335009.621099 46341089.984041 45080342.198373 155588137.917076 N,N-Dimethyldecylamine oxide 43827535.745762 52929054.457792 30309568.699217 25861586.530992 83232661.295836 83690514.264344 52140178.358340 51786715.198761 52444735.892195 37817344.082288 28055453.570987 82691936.337992 23050510.794543 120550753.986862 27813483.525686 95229844.846508 82487249.141696 102598850.570330 35104098.146290 23714818.426000 89082522.324859 D-Glucose 235624166.236315 83394381.478283 49441623.823028 147441425.078253 128373035.368845 125497407.756559 207815796.935356 207840716.494249 209995557.976070 372993598.023540 903219806.841705 428027494.531817 299153588.748295 97154194.365393 119429782.378207 21234495.308431 81448978.733328 269368331.644669 229084994.772128 696269395.763772 426994398.338579 Sebacic acid 2431828.51 11144020.566120 16285598.641592 3786427.204 1612146.591 612858.2196 9694929.461 9831935.215 9832182.133 9726580.184 6894572.721 5867189.194 13006464.920916 12450723.404097 13469796.591172 17161896.047997 12493016.810565 8288060.284 12525612.317944 9909816.993 4538703.846 Leu Ala 8570516.861 72803580.526054 56951954.817338 33896429.311233 3888209.127 17404692.993272 50027986.411070 51184985.968705 51186092.892840 31798475.050193 44093143.245835 215670792.183590 45718393.011395 59835383.703914 91119662.433403 135786096.721911 58873551.914237 24890341.793694 39150187.854146 31804770.839046 148680108.339839 Ala-Ile 18701321.831224 67771432.794961 95176444.991367 23872290.369418 13075793.632383 11635176.590587 51958904.192379 51956962.389525 51043897.344334 1699899.225 43892011.245218 29384737.917447 35241496.118913 86855920.056836 154626173.361157 87931976.058543 48932250.738675 23022903.438017 26239172.532296 27235003.519997 13180456.982345 Leucyl-Alanine 77447534.344608 136348418.944467 79938283.390855 34725741.389386 91423903.452036 66784265.533255 73322023.198279 73321999.948229 73667913.354881 36572562.561577 96267816.241282 52284704.014083 40427030.592763 182377417.066528 110733610.747437 132722892.904358 112453523.433322 99650263.987988 47549506.941229 31758464.366411 66819516.543969 2-Pentyl-3-phenyl-2-propenal 0 15968120.189489 1498778.742 6272307.907 901401.0151 0 14541193.262158 14098503.596389 14539618.214645 7842487.097 7499728.432 7840222.365 13490294.732983 16494277.539784 2010939.275 21701069.488998 10440699.843520 9485404.126 18819140.716930 12894611.870369 2083069.746 N-Acetylmannosamine 6507777.56 1009516.574 2126353.027 3767732.101 316153666.269289 2291632.436 7035971.052 6813217.337 6810001.67 11296963.003034 45536222.006463 16689330.600979 9442538.635 4069727.325 4535832.855 96511205.462060 272194815.803029 6515753.658 7021492.27 31444371.771746 8123240.407 N-acetyl-beta-D-galactosamine 50117484.392709 190106573.883578 217718325.836381 72262013.987472 199439589.878618 399416888.532157 147478364.545039 154553946.529818 154587601.191808 127036368.297993 104343286.120986 80531734.922477 131041426.808970 310658136.706020 144601592.805856 255102377.749285 222555126.737370 176589906.670705 156813474.395641 257474617.783185 104965671.455593 N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine 111470269.522618 39334108.234825 414328738.823958 203178607.598980 44323216.404653 73842141.440160 191342174.477569 191329722.005063 186615223.664075 183728501.323742 242092416.740119 156777916.520054 196323443.772320 163552013.360600 289206597.656346 326712006.972946 47463692.552310 113391632.233232 153713524.821371 229260655.416600 120823720.522627 N-Lactoylleucine 52325384.564997 105823177.155744 52210036.305876 41594817.003185 13957542.825953 90666146.329540 117944056.402835 118296561.239907 118295954.823412 102545142.926213 352768581.926410 360712001.727225 136067202.833911 110441403.649508 126357241.610027 122653890.408658 46715691.605156 83705121.392812 200441999.131639 276146140.192967 116295540.751552 Serylvaline 21543229.067201 14242626.344753 15305655.533367 3967974.882 38714210.259175 23725855.155944 15548625.016010 15548353.661812 15850267.497913 13394240.941064 11679044.594602 14160242.847533 7990990.275 25061959.609481 15321874.330140 11271494.490905 25429995.074869 18435337.218329 9454439.428 5632349.187 14009951.612182 alpha-Humulene 0 0 32661383.917443 21816365.276609 16717776.989630 0 14431552.968539 17891232.940833 0 0 15742269.151810 0 16710932.494753 35250472.588146 25755969.923752 23957867.938168 0 0 15392142.038747 0 0 Methyl oxindole-3-acetate 8375572.918 8278506.054 12382591.949454 24476642.538569 6228806.03 6197333.032 15503542.998080 15295317.373736 15504393.038575 17946521.553960 30049615.932891 15380739.828162 16709697.456448 11280376.780203 29274595.119799 12104420.223233 7695035.844 8784770.059 25065183.554046 23811307.164047 8929078.993 (3S,5S,5aR,8aR)-3,5,7-trimethyl-2,2a,3,4,5,5a,6,8a-octahydro-1H-pyrrolo[2,1,5-de]quinolizine 11231534.993309 24368062.118384 41637097.725416 30412470.842161 8423488.778 11461974.974913 21106385.428235 21106023.197776 21235929.422381 11741803.141983 12401655.490189 7153714.507 13182280.096515 11692650.619559 21877103.009021 46282644.093204 15030063.591233 11943638.848111 48011459.739357 27885863.289856 13864845.525666 Citropten 18089247.426785 22864548.170955 57991345.588557 90871715.290424 364014726.274852 351096726.632190 67506059.362751 67340263.705137 14649483.682645 41290995.169308 39798131.437533 43494650.479121 40856320.269022 33707237.077588 69501685.963732 74803579.909810 31661498.410003 66260586.294992 89777786.198015 239732334.998571 65387593.906185 Cuelure 16385907.052873 5347430.763 30405468.213967 3943914.611 1374788.31 1723612.439 11049948.664449 11880208.108308 11879068.477890 2106066.149 8384834.712 7085143.149 6169856.564 4864825.707 3709846.266 2223036.383 9370654.08 12665551.593698 4661379.747 6778962.435 3080321.634 Ethyl trans-p-methoxycinnamate 3788656.901 6979612.259 6225972.242 5357889.935 12752460.842511 1885349.573 5539656.969 5681441.505 5680275.558 8442531.941 9908312.214 6096931.412 7776537.312 5446864.032 7920402.66 5097958.961 8196702.127 5109061.094 5523463.762 3895504.359 1802237.872 Dicyclohexylcarbodiimide 10815510.122794 26284558.750986 58661857.338861 40288223.681643 9009944.009 15286016.965871 33617425.134565 34198790.980216 34201281.549299 38200821.238458 42936085.732107 24100686.313065 40452437.474745 39937099.565384 75965241.892711 59933005.016353 24394460.238592 15929691.320542 50512253.702736 33224765.547991 15045804.125630 4-(2-Aminophenyl)-2,4-dioxobutanoic acid 2566113559.838120 3061514313.839410 3712786532.117090 3469777553.161690 1421726378.557970 821641598.040984 3401551213.793120 3401555133.925650 3410107594.247640 3679239201.524500 3689057901.833740 3363421268.554090 3878981316.314660 3068082181.299080 4029803093.334250 3570676262.452680 3793670285.840610 3281507160.489570 4041554995.271870 3212765397.472830 2202060664.292670 N-Acetyl-L-phenylalanine 12319194.202652 35827824.655848 15219149.272913 47295476.159970 10639424.620099 12964983.036529 19716247.979906 19441022.893869 19437389.303474 9737305.496 15294733.318591 15991522.862249 15822383.418173 16246318.850340 19787195.213127 31350690.597771 12347388.365009 10417958.249481 41738617.040496 16455249.303881 11651726.519035 Methyl ferulate 68270023.454337 47301987.663270 46205193.888980 58035258.680005 75754289.787437 64273600.090177 56288555.698480 58156007.675357 58145098.280052 47825998.018173 108054374.277131 46955366.305042 52076144.798082 26744098.981240 73791928.110585 42818830.371966 20485646.707404 80576404.306820 66159688.025195 112354590.718850 39742304.973523 Isoelemicin 11605996.427820 18576788.463767 18045829.664770 19600486.783446 39888894.426124 29068785.246294 16377614.972545 16566931.354413 16567064.675518 19128151.576795 22528148.434183 13298460.587247 18126756.852146 12809695.852625 28762820.716251 13815176.291463 8880829.051 10816250.676859 17968737.185243 20665261.613844 11275022.363049 gamma-Asarone 32753257.106404 35728560.575581 64896835.941684 46675394.324626 12557210.121992 10998061.041739 53172628.893697 54022803.386428 53184911.063803 65637079.349579 67012244.227308 48800695.792967 76629871.226631 50639855.361038 85417587.523496 49574826.064052 47163743.398419 33846607.289120 59787991.709962 69070104.291911 35118419.251905 2-Methyl-3-methoxy-4-phenylbutyric acid 71944782.836133 92379323.188523 157660271.063689 117119808.919452 25341937.784777 35716173.786307 112330557.324105 113344905.409307 113342583.530256 142138960.112410 143697958.660171 125832023.987025 165943108.845168 132274971.464879 158847432.056309 73695821.614268 71594991.576026 58770537.048261 169829820.360041 83982127.111648 65328931.143852 Aminocarb 547334.6668 4426407.044 3627288.957 1313007.349 562547.4002 878030.1338 1530679.26 1514256.444 1733583.197 32574394.292568 44602873.283723 33020796.221989 34446879.105433 51374919.410910 57927013.096990 1675408.557 2981535.517 1636424.414 1007223.785 19893165.013705 1207638.781 (+)-Isopilocarpine 16142678.787430 31775312.857717 29232335.061048 17676248.805930 9496290.801 19473562.699075 42570745.778977 42593539.887067 43863349.207798 55686357.235691 60415069.242871 35625855.099577 66444898.306572 90065022.588858 81313843.795561 29921612.039805 19614386.922709 12719855.254172 14313302.415150 19016167.978599 2138210.637 Nicotinoylcholine 11395025.831019 34145363.661210 41582030.170011 21578804.956430 19431434.865507 48518214.631693 45864505.108067 43989415.450922 43971052.049833 46842346.706354 46641714.494063 27616086.447072 47992112.756578 67476703.002810 93971281.657009 66182151.620590 26295038.763273 20567021.311677 42159166.819284 34192857.428336 16173549.137180 Felbamate monocarboxylate 6474816.237 8424371.592 15151650.084340 10382376.095304 4995170.965 8542688.779 10722302.250654 10292327.765704 10444563.837798 10847166.128148 4540694.938 7513997.859 14644464.926199 10779991.237276 15043742.585309 35302741.431866 9839548.495 7622669.549 10164015.456807 11020866.230603 8134722.417 Isoamyl 2-furonpropionate 32485304.121309 47809947.361625 67390149.746413 61590854.235004 18736718.913631 20306108.416168 40551066.919256 40549411.016079 42559086.760784 46975577.905137 60830613.521558 42145479.488843 42371406.302187 30483386.536957 51427709.105576 38544312.427386 27745783.245217 47515435.486154 59145956.772861 58458617.112429 32504418.518953 6,11-dioxododecanoic acid 41843614.811980 75965400.516005 40619034.688713 41481630.846321 18680949.564562 30783319.219557 33784949.597989 30606348.352135 33748205.778490 28082817.274451 32539792.062082 31480420.997496 41022174.948388 28120737.616092 38959727.725440 36106847.251700 21998768.656611 33855274.482994 36133206.241132 47608111.939504 41898045.807877 (-)-Jasmonic acid 37482521.202141 60757553.165394 83187685.123583 50475036.640356 23235684.807689 39360966.061062 65853588.111923 66554612.896161 66557075.155739 69225326.466645 65496435.354786 48293338.100098 73370955.147876 68724478.000691 95370928.582063 86188842.778954 59330864.546221 60303818.468975 86437103.967556 68244997.304949 40611877.766098 7-Epijasmonic acid 72632692.105661 87964883.832373 154054392.618730 58210027.407345 17227456.319120 21765851.122033 112743960.480028 112744084.505676 112943743.717938 115011923.855050 130312567.980484 82411748.022046 148289926.331823 111986477.343847 177716411.649583 121058487.576343 113070313.387260 78930830.457087 118218690.298312 130968416.123983 73325534.049308 Sedanonic acid 27972290.757344 18431353.506797 106001106.969848 73712247.156404 27837305.491094 39583218.210841 36808862.199261 36808716.849048 36717849.691362 31715357.415819 44200801.544621 22999707.158884 33324754.439601 14618020.703889 49375173.444460 19389756.629199 15395411.681709 14789578.995936 24230187.223618 27066595.349672 14712388.377772 N-Acetyl-Dl-Glutamic Acid 2793989.273 2664445.573 2026058.882 3176777.675 4004562.735 2670021.722 2474328.536 2274897.47 2356906.563 2277787.377 2923774.278 3939819.437 2962402.801 3618371.372 2925701.629 3958468.451 1494403.086 3026448.198 3047541.143 1897775.746 1044205.085 Melevodopa 12683886.500624 17943849.808071 39405438.059774 33122272.130245 6622440.138 10353477.119428 19795540.650773 19794747.269161 19987565.770986 21331971.747515 15562707.993513 21199290.316594 22339836.850097 33583703.890287 6101191.373 28617709.074609 25039594.730817 14695022.946053 40254513.309761 18564450.662199 12678807.448372 Prolylproline 28288119.437427 39043618.245290 55312902.895222 35021448.672502 23294121.983678 24508938.830823 34846678.493393 34846665.663864 34732983.145030 45847727.644175 29121262.349195 20874045.825925 33334860.425967 43921651.570634 58983883.568706 36424523.999385 46086678.602784 29738863.087047 21867462.076203 23047727.208991 21120728.704122 Pro Pro 665144.6395 62721607.372389 49589684.630281 8389076.99 2757607.796 17928172.266461 34432881.482220 34443931.917526 34282397.781764 42685962.924727 35350773.832676 28546734.500622 38778230.473049 43696663.297761 62996008.026621 100500987.658312 52982720.558844 30648080.110988 14725247.467671 11377768.761653 13135737.050152 Dodecanedioic acid 27751411.925956 37731252.740988 49470312.081270 32255983.647768 9473692.452 18468167.626776 31215402.276189 36461848.135871 31342462.365011 28935279.414505 39821201.723976 17756185.806079 69439854.978399 33505991.544955 27995158.085868 26909440.924786 32517819.571125 22166150.504927 37008351.111932 37640253.668656 31321836.380478 (+)-cucurbic acid 32444860.672889 77252549.792583 136297894.678122 102925308.236354 11441165.297303 6946083.775 132613788.659495 133340364.732272 133339911.274526 180878480.426136 169800972.430303 130148438.859262 185538372.365427 145937420.602689 201341972.201441 120605313.518432 111447983.768939 75238379.386627 197309166.332205 166684409.704823 100221611.290228 Kainic Acid 24240963.561642 43157428.619896 50452042.632156 25506230.720851 26898273.360527 19534574.171094 44491613.007626 45218415.844229 44492437.389411 46788917.974520 24316597.044483 28517959.420462 53231074.745005 91682468.011807 80320829.902009 73061557.473366 41326449.271460 66689584.111455 59018724.716329 37701661.195107 34749934.283896 2-Amino-3,8-dimethyl-3H-imidazo[4,5-f]quinoxaline 20969438.682109 23372854.302256 21473183.573500 30447858.624392 9103708.967 16391174.748591 29118041.425267 29117192.134530 28871883.201281 27112249.842329 36666301.521276 33931421.317313 36473147.877752 26779065.411112 51073103.547793 39409451.267576 24652444.950926 18124585.962703 35676262.612572 38216251.994718 22871556.079422 N-(3-oxo-hexanoyl)-homoserine lactone 89417349.639516 32251158.525467 25051410.051191 190426647.350928 16494017.454755 44622266.472536 60476442.490996 61033758.650458 60478671.497117 62941947.099701 58325771.964321 90052610.360941 85898398.935151 26990957.558599 132817722.298937 70689614.926370 27477334.634838 27236751.915047 25448810.990432 64096357.463433 39314508.228320 Ethyl ecgonine 1561852.45 4414555.047 14138268.661759 9560507.043 175134.3539 0 12174554.057039 12574188.589501 12176045.030992 19159712.635917 17325138.848632 12866839.902934 18933301.217615 13096695.568003 18264084.558374 6840689.494 10823322.390707 4936077.614 19227537.596865 15661358.285448 9336901.783 2-pentyl-6-propylpiperidin-4-ol 3999629.89 6875343.364 3805976.483 4927956.53 9815420.268 11932996.434171 8411063.002 8427123.528 8737319.564 4537983.905 4967980.998 9515892.752 3310408.226 16206693.848767 9522044.615 19942849.087358 11120599.180974 12187047.561507 8594157.251 4450885.622 6882411.487 Tetradecylamine 696068.1852 17708568.373343 5258042.148 708928.914 39384359.528202 44576520.150583 17476770.262168 17478191.555422 17738059.341292 5905355.749 2883982.609 16924242.155657 1492582.563 58919857.156954 13490816.511014 49829067.102277 36916900.030505 41502362.639593 11251187.465375 2411221.169 18109866.698733 N,N-Dimethyldodecylamine 8906882.417 22098642.928685 10017247.500388 7346772.339 59871567.447779 68657112.286441 25477848.313176 25169006.694250 25474392.209449 10752835.954428 8567276.849 22694779.914967 5093936.963 84104169.106830 24888879.173725 65850218.989901 55127208.352907 55394700.265765 17432266.759797 6186303.135 23830181.085203 (E)-undec-2-enedioic acid 9268160.58 13957716.550891 9266372.764 13550610.664347 4962801.814 7944457.406 9990766.276 9990612.826 9939633.599 9127637.978 10376971.013610 7167168.79 8729126.657 5546243.397 11175591.562664 14090910.537294 12791700.300106 10622868.696429 7737131.163 6663480.115 5602572.664 undec-5-enedioic acid 6415283.268 28065571.053580 23462756.347786 5703664.799 3022417.265 2932404.926 18610973.669614 18280186.295824 18281125.470255 10969892.474738 6029715.557 4205366.643 10953757.766176 30866372.650447 24807246.021416 61387639.005608 20355752.313400 11595866.642707 10956485.069994 10894564.884203 12051840.847881 Val Pro 263723243.916254 17103175.923689 49990810.265728 276551230.004493 20012613.501364 28942882.137485 61903699.124636 63737868.185759 63744936.721418 32705215.597690 97110354.713183 32249605.679793 34350513.921096 29187444.563958 102710533.874269 38408224.422450 38011639.922949 25427978.198150 29367559.367638 70831311.405989 14347710.102778 Pro Val 95682084.515143 42459265.575527 46106662.350593 65430027.012228 22333448.162751 50617513.256465 37713951.186447 37667760.034651 18543890.774842 40381880.244008 57811866.095528 54727325.223476 38885127.862424 52815101.501350 75597665.664818 56287007.530529 28213284.102172 25043844.347034 36422609.477948 70739127.254045 23137403.358626 Valylproline 139842986.045871 272923924.003147 230129931.942265 102858917.824491 149065502.793660 245412681.596777 188602744.926121 188602926.303537 190377964.069026 134230230.689291 170772996.558699 192481398.228810 123921718.674949 274542749.241555 249214779.799010 246395472.803229 238706350.175689 194073796.770320 128536430.540900 168151370.267435 128937392.156770 Ethyl butylacetylaminopropionate 14258402.213707 47003589.566600 50695025.572657 30996865.876090 5588490.9 10033106.780568 48428976.077587 48428688.293340 49151580.827036 42429744.908534 46974397.882312 35339404.972983 73068589.929910 73262463.461155 128367444.204200 84131159.810839 16132712.915269 38178353.010616 82224558.328211 62070978.604336 22494724.018401 D-Pinitol 68008586.601137 3836296.195 59447108.575219 11583682.911113 63281619.769193 19741932.958065 97404230.595062 99095743.964841 93432817.660310 101298345.043988 416057913.279926 131639254.933134 100243891.222168 77749505.701047 54121476.769829 43107795.910691 60458347.330116 152141312.298174 1203484.94 169637545.882998 4871198.308 lycoperodine I 69873014.473249 51903107.917918 93128174.947020 79134867.270041 29784589.315306 27782434.110376 61116004.884867 60642353.699419 61196419.402090 84128514.804967 93593146.362969 73991654.752494 65200385.823639 53287441.239906 96183191.050733 57777667.073412 37469363.358560 32815376.048122 45109731.270281 73146827.516168 29021583.782373 (2R)-2-[(2R,5S)-5-[(2S)-2-hydroxybutyl]oxolan-2-yl]propanoic acid 2197186.538 11859341.716154 14180998.629935 1617508.496 2819129.618 506698.1736 6946360.456 7133150.429 6946027.692 3575987.818 4399959.097 2696070.714 9114923.814 11639546.128522 9368778.966 13134010.635329 8019138.75 5557815.136 8274749.435 4648566.795 3165666.66 Val-val 0 12035163.396189 14721082.557236 0 212749.2776 258384.8271 5015233.497 5015666.745 4978205.326 0 867016.0885 1595585.822 1477499.263 8359772.67 30189925.593360 10934111.861878 4430623.488 1328415.538 581639.2436 0 296036.4374 Lys-C5:0 minus a CH2 12992358.289220 133528001.781020 60407757.902869 26922863.591250 11857483.659495 8864592.469 63642667.891331 67155407.174096 63651543.138200 46282896.843215 84205003.109160 36365535.260312 7816463.642 79524811.447684 96192131.745249 167348755.935493 86873288.808943 37203145.992117 59705279.658433 22283203.287131 14673139.991281 Lys-C4:0 91327919.885261 190512108.139789 146941101.316432 46706195.555174 162946239.682105 127323077.410203 134188923.703503 136578532.302045 136580989.856139 68672161.206296 87192252.847039 95696725.516949 47025075.561876 246633266.179600 189354669.399507 193137752.355026 201602473.887667 203465831.791991 95831523.033302 51711607.461991 109708450.550753 Furanodiene 9103649.76 6732477.972 7147826.537 31558858.701170 5452969.826 5209190.055 12892622.923039 12891858.240050 13096116.037457 5956823.185 13701604.667638 11408540.536918 14726879.880132 6580325.108 49395154.421005 6958721.062 6509482.566 6204239.192 10129740.946011 14900041.926641 10333099.699096 (R)-ar-Turmerone 11785326.693353 14189467.137030 21227808.408511 18465538.785104 1523229.258 1240307.772 18051375.038500 17989449.521204 18074199.274002 19163159.707645 15948333.966340 16894474.195147 21210317.332249 18680061.353677 21588805.585567 18089161.501545 21991775.375450 14938338.744882 21172004.088321 16517127.008236 13602950.243764 1,3,5,11-Bisabolatetraen-10-one 4004489 5772013.659 6622448.672 7094347.75 1241716.303 3601767.749 5888241.456 5886975.181 5792144.966 5495034.111 5454117.212 5436087.201 5805667.237 5962167.852 7033983.728 5950596.785 6504794.598 5213694.62 7107547.043 5800370.836 3655884.699 cis-7,10,13,16-Docosatetraenoic acid 1082151.667 14763576.701439 5467483.08 0 17060736.934481 16148780.962478 13379345.789104 13767734.427782 14277574.672678 1794612.58 1286111.972 10538627.842599 215198.7801 71424021.878840 17458093.407128 55817634.083309 31870594.568906 18796570.768777 17971521.750549 0 2532544.295 Propionylcarnitine 113985809.060309 49923900.502963 81236388.244962 24230391.934713 10010827.146752 56515765.015830 83647120.404806 84270981.704492 84440119.189528 147202801.478372 129707037.930075 103941299.811274 175193883.337215 180932644.357012 271986831.675191 58989723.934809 3721273.739 32879413.978944 48838299.958711 62509069.931672 60241200.911405 (1R,4S)-1-methyl-4-((E)-pent-2-en-4-yn-1-yl)octahydro-2H-quinolizine 4297655.066 9639622.552 19450974.058906 14963660.664067 2894334.604 4077293.518 9498693.03 9498573.279 9469784.656 5844265.543 8874018.554 3292594.093 6771673.125 6646104.251 16107019.765323 20667491.293671 6527660.112 4772114.135 22876406.121319 14268294.350069 5142181.6 Threoninyl-Valine 47298534.380664 43539144.122379 49683952.186695 20210860.023986 67518877.570926 54532291.349020 44079450.418912 44127883.151854 43723569.407936 31880924.929107 664342.4111 749532.6002 7999672.759 60031292.731046 15864223.738665 40696045.215482 106316004.881038 61237663.905375 43120049.434425 20912824.670429 60706209.384302 Threonylvaline 22863472.016960 38059814.948009 41359995.468029 27504180.936952 45294998.695986 38268887.536500 36184543.662121 36283178.364917 36296531.135039 30986102.674893 39596850.157709 34495553.330276 29591995.087720 51351205.800057 63622628.402664 38768269.335497 35022647.811088 32819569.154499 28342463.962325 32530169.561315 23491991.134974 Ser Leu 91982441.044712 135591675.242616 152790841.812004 54328043.059499 114668797.499384 57919949.668248 98037341.920894 98146010.959275 98037071.308929 63529123.435926 86306390.431490 69404693.460268 49679110.170220 141663776.154106 111001541.317970 104126018.097387 89341972.597191 91005694.201370 51300229.331655 43872588.498501 62283227.466711 Ser-Leu 11859644.893972 7037631.127 3229813.756 522721.5162 6184202.262 0 5001830.03 4853957.946 5120183.26 4595297.624 3817524.826 2377539.819 8447653.391 10241751.266957 10064259.801074 14502514.396536 3030337.491 4626543.7 7303159.426 6123419.468 14876608.993544 5-hydroxycalamenene 86106556.108548 151352817.944803 116505284.102462 137949703.983717 75842200.595135 101306335.448448 89505933.338516 90369685.877569 89757654.911606 43059581.399460 55915414.879770 50674062.330218 76759972.925764 20588789.193307 36426389.403807 169132652.571454 127142196.806766 94323454.607903 93617949.506047 130811438.628024 77313511.955460 albaflavenone 50710679.362463 60770615.466811 43248897.171685 65645421.208617 32531479.581612 50769619.874045 79872994.564812 79124438.219500 62705925.808360 45572849.619503 45607230.434184 37945551.651710 42069075.151473 61393989.650642 57852526.180125 77855351.589777 58230907.945960 58353208.398763 55838802.656382 62586823.982559 45153054.065335 trans-Zeatin 194851845.324797 1340944592.634160 1192376098.835880 497464417.348832 457715600.155781 646122561.685870 930229077.180324 931955101.131259 931961200.679256 707189989.220965 734387921.424013 569661574.554250 601710400.716439 853256142.666137 1314348235.762790 2022531288.846230 1456606354.798190 382087323.720624 809387305.922332 735940904.464658 200959761.985957 (5R,8R)-5-((E)-but-2-en-1-yl)-8-propyl-1,2,3,5,8,8a-hexahydroindolizine 27928080.133370 73074345.022452 100097618.523112 77844781.491474 20974442.722004 27603964.156976 52432686.570141 52429751.276049 54520615.884748 30836659.897055 36025973.802293 19661639.227225 32127080.220631 27715922.243772 55379986.557966 124017864.282874 38213671.359062 30096191.489203 111228773.206747 68083500.314522 35273501.581474 5-Hydroxy-L-tryptophan 0 0 6704256 0 0 10333637.348540 12758676.186877 13808898.663751 13787546.088047 17494658.964079 10830065.602616 17010274.081908 20810143.301375 16976688.794574 70134189.438494 0 0 0 0 37990616.201264 0 NCGC00381404-01_C14H22O3_2-Naphthalenecarboxylic acid, 3,4,4a,5,6,7,8,8a-octahydro-3-hydroxy-5,5,8a-trimethyl- 25526627.727752 68398965.175409 103499655.489480 71680778.084039 136825695.101109 96158072.203878 85041442.678380 91686316.562415 85937080.964467 46655214.064295 39053530.706696 43588521.701123 41865212.578099 67930507.685304 61339946.041912 105796458.795388 59841790.682672 97177389.551641 212335461.072694 113166710.020745 43189515.002311 (Z)-6-Tetradecene-1,3-diyne-5,8-diol 29750086.059649 48277116.124268 68501594.461148 52394299.747129 34520566.613399 35579086.353409 60006322.765261 60372599.017849 60371693.282871 68433153.256815 58987834.924515 49313452.998657 70202390.566652 74512581.888463 86791138.946130 77588865.401262 47706408.758636 50359375.856489 83869812.122707 80631253.066170 42375855.722268 2-Phenylethyl hexanoate 26545021.144935 82989793.413583 96885616.133521 56313464.693007 24017983.182743 24351598.573485 80545099.514285 80982369.441584 80548173.893089 64319633.891291 68083897.486829 68520576.870282 85546715.154666 94323425.271806 79906317.330580 115936887.689942 79410669.143193 73812457.916756 121103837.734778 81002458.962510 45052987.499547 3,7-dimethyl-6-octenyl acetate 31684826.525841 22041631.428077 29137297.224363 18175883.019182 121633956.063591 94405440.973779 24457055.807506 24499773.034824 24457029.628798 14701407.500525 7016190.961 24087950.549240 19289585.281644 13870932.707572 71327401.488512 3185357.413 9720559.912 8422170.354 1958681.31 2463468.966 13073384.926218 ethyl (2E)-3-(3-nitrophenyl)prop-2-enoate 15719816.165445 9966585.824 17752725.362753 35490270.463909 10978521.612603 9474558.419 25955274.641058 25994013.078506 25898623.822080 38389319.437908 48893458.066892 26761535.604530 30665164.236097 16457377.409572 46361663.998251 10780266.465186 9302836.022 12398247.613301 30451369.212292 35689786.478448 15558723.691270 beta-N-Acetylglucosamine 33608877.530877 46725183.889743 98844027.025123 18658234.982918 73353472.943148 50776238.486900 58010676.346035 60373413.909886 60361042.134764 25397278.717969 18113971.907477 27274126.199289 40082470.702079 68782045.529286 14450126.267462 76395461.223519 98638156.361208 54988029.981550 53408405.406427 61412592.624635 83362464.495124 Hydrocotarnine 34585071.513521 15385582.463134 12666610.001055 5764846.717 3579516.449 5974024.414 10038169.287434 10038963.812841 9984259 7126834.555 7223703.984 7141278.866 7636283.481 8299349.108 12299173.279150 21566450.096948 13856691.267078 4598259.832 8830498.397 6797832.887 1728913.879 2,4,6-Triethyl-1,3,5-trithiane 45018868.893146 77929332.709230 72335757.665706 74335301.416402 59978376.610995 51204261.533711 52800797.901782 52798342.415982 44567528.486221 26970826.122129 30770081.067553 27958612.012755 42457198.943540 19378062.476531 17381013.152111 44510462.321319 38823840.710327 81992301.488594 82705634.854278 40549719.565684 65923485.373230 8-hydroxy-6,7-dimethoxychromen-2-one 26656779.907323 24203731.151180 25134421.977410 21134014.952329 25765962.102845 22296225.773055 28206807.245973 33654626.853133 25562009.339620 46963852.128730 85996562.988845 43949682.654791 46118385.312612 118143713.857823 147987243.469499 36726247.925874 25518892.538969 24107317.563899 28579761.496584 24008879.162324 22717129.315711 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane 53084983.892324 39456517.759905 111695240.799691 109944214.787136 69085095.076254 47146167.721945 57267402.032988 57078786.060017 50038586.160173 43602477.490992 60102787.908650 51969965.312866 80480231.269395 44599323.887188 35820967.176427 76186225.581300 105197365.811310 65000151.279888 49688482.739165 53967626.469103 28398852.323600 Phantasmidine 55207117.513221 47168599.800853 44309155.841311 95874170.223887 34300928.605984 22964888.915267 52891737.572070 67689187.824505 53459366.699473 40691135.035346 10191708.750714 34580585.053332 16196116.924011 28542390.062530 37064324.899044 43204569.956994 221189624.684775 42591474.485124 32249543.618610 41853602.725631 117921218.757893 Gly-Phe 38077857.731256 59643451.366370 36844635.683330 13897760.892303 28439342.810738 48132993.402777 40796358.051644 41699795.383354 40794510.139176 32915385.843975 35790744.544640 50488360.958474 27278372.586255 89613696.936009 78426839.621351 22913081.041573 39641298.841295 40932709.993637 30827535.816149 44965658.897140 16726732.549067 tetradeca-2,4,6-trienoic acid 10521625.372889 26419167.339253 39403599.877038 37992128.514743 4458709.544 1078869.633 29479696.045122 29701715.846946 29483875.044099 5480290.437 15171274.767640 24283656.451331 28706834.451825 34020926.513433 37134632.032225 47631798.077464 32973036.548198 25633692.033579 36337423.692342 21209672.513437 12229596.958246 tetradeca-4,7,10-trienoic acid 60375109.137671 68773096.185876 110466731.224827 90600196.492439 7284728.568 3582819.023 87360522.639756 87760465.931288 87360334.335099 98951621.963323 79651148.226346 83605733.142475 105489057.488821 95766685.270032 113991765.028872 92916699.805157 109046783.232054 70304389.483005 103726077.174171 76235004.462161 60005203.343963 Salsolinol 1-carboxylate 27974660.182705 45122703.938549 24580308.562380 16065764.097032 5769870.92 5511182.048 32356772.374859 33298994.697307 33337273.990843 37660842.301294 52693542.748047 35959896.151493 31326765.667732 40840191.574285 39019155.704868 43134810.981472 20272858.576097 36132950.496056 28864727.721510 43022100.475535 22697724.012755 SC-514 9057229.221 16196643.839072 19081138.817960 15058789.766484 7387339.042 45770647.226650 14853670.637603 14854646.708009 15116326.511834 26932589.115808 7417669.082 24863949.791256 12210115.399662 7327478.436 24264919.642725 10592390.583596 8907833.679 8349783.824 11958110.108886 10527394.125151 12053271.139848 Sinapic acid 5406455.573 40023356.889946 31831581.755716 6356136.581 3444919.47 3844959.178 23682758.271841 23968254.514865 23727828.091142 16010620.267812 13109985.212734 7604450.998 12346295.827223 36093572.080089 43050656.303359 80142542.073812 36410294.474366 18938222.686984 13989492.751475 4979829.771 6457047.017 NCGC00380966-01_C12H16O4_6H-2-Benzopyran-6-one, 1,7,8,8a-tetrahydro-7,8-dihydroxy-3,5,7-trimethyl-, (7S,8S,8aS)- 29696700.863594 63861243.246630 11721155.122956 13820110.413686 9611180.464 8934719.721 66409117.583483 66410181.270892 67473453.306778 79162362.805716 71776253.041501 54245518.941134 83448809.741998 116278351.010787 115008765.885652 58565953.440374 45458645.099441 29645102.448767 94656205.844946 132011339.850338 98154402.952247 Enallylpropymal 5948078.335 1940338.284 2618491.838 1052968.782 5684510.973 6890031.911 3099733.205 3104001.879 1854176.548 6440618.336 14607271.929967 7955760.998 4617034.615 2123280.086 9103333.149 2214796.199 2917104.668 8174130.425 3474519.855 16521030.277945 13896157.806683 Phenylpropionylglycine 9950492.555 16992345.432120 16424298.521285 11721276.332378 6904814.483 11406708.484292 18655230.529282 18813671.649455 18954609.647995 16545119.184151 18661966.413103 14034967.945778 15303947.511665 35849220.374092 46374668.097210 45239850.255940 9420659.674 12563902.643611 26346130.529829 14753125.377820 16367101.589933 Atenolol-desisopropyl 17861581.159208 4213793.398 17416420.667803 24552690.652797 6981810.801 27293309.762797 17531587.234563 17529550.732742 16146138.219404 24149850.153166 31233226.573203 19875663.343815 29495699.443319 30129770.208422 34580421.537427 32138442.579555 10450791.328077 7928667.872 37018830.009043 45772152.222872 12667618.679656 3-isobutyl-6-(1-hydroxy-2-methylpropyl)-2(1H)-pyrazinone 10143414.683885 57983985.073510 46371568.179545 0 6006111.843 0 28428313.487554 28166577.512417 28436289.444279 27924899.415600 20853551.593126 0 66209314.511191 41933524.952079 66059108.931880 13503837.146085 42709145.185464 40736155.707877 3703218.799 18197481.051700 16805386.262714 Carnosine 8355805.044 12432248.165579 12146708.593309 7313881.542 4107580.471 5377851.347 11636836.773548 11799187.915950 11637029.084608 12781562.047961 13557037.310112 5321465.834 13572098.335470 18406976.041665 17456635.141453 11476335.180756 10293861.461283 13024686.503001 17010114.495946 13319267.089918 10755252.486743 Hydroxy Tyrosol -Acetate 22150267.644093 30399160.689692 3537539.664 29539849.538961 10525623.411920 14717380.088044 34198999.704673 34200358.471483 34383142.804150 38069957.560604 36529024.679797 23688137.856525 38174431.148512 51050608.640517 51862857.963298 58315284.082679 23486918.720642 28153488.455135 61171316.804818 45342451.365924 3289029.033 N-Benzyladenine 25499768.092545 20072140.230028 21797992.429247 41170861.485391 28719988.904978 44983051.600546 53841572.110314 53572282.809546 53841770.415621 52763393.650435 99243412.971287 40356483.036510 59206665.285658 202257254.522858 152036033.501660 40618413.108242 4657652.741 5043430.582 32045026.218371 44239058.955759 18974421.243372 (7R,8R,E)-8-methyl-6-(2-methylpropylidene)octahydroindolizine-7,8-diol 6845281.611 8767223.771 11036423.440727 11752308.271422 9669212.095 13456985.521318 18456821.943971 18938185.631419 18944592.541330 49599469.741822 7811180.434 13996139.409240 18200560.673913 11007112.848152 9874578.581 10692817.162954 49773456.485192 73957353.986560 7291641.711 7673067.119 8676711.723 Porphobilinogen 10240117.467899 12384521.673594 61104823.291870 15954410.565238 20472823.183897 26254278.034367 22257534.753601 24420117.737686 22213557.255962 12101306.564585 25808640.613891 22558793.366730 51325655.313475 5334693.443 23438159.106060 22983824.791446 15630593.371815 6178471.86 43434683.345144 39806453.982970 23673305.696718 NCGC00385243-01_C12H18O4_{(1R,2R)-2-[(2Z)-5-Hydroxy-2-penten-1-yl]-3-oxocyclopentyl}acetic acid 195801740.548817 259041372.361312 459855838.221205 300283828.909250 58294739.306547 81269455.167268 308540598.541765 308540903.723543 309545835.265790 392123984.225566 383741647.105611 341304711.503992 442442871.101491 361581457.276211 412632749.510441 206019996.570204 199155858.725815 163672359.932798 466182841.426607 231358926.391210 180702569.005700 cyclo(L-Leu-L-4-hydroxy-Pro) 9812803.143 65459334.889936 91306985.112188 149534105.227492 37227652.494306 70907305.426529 60272042.180695 61064692.267515 61065905.576655 46514096.079753 61322231.088463 1246425.874 44738804.178288 62188516.283693 91921628.494360 76576644.088347 51665000.834826 32305431.586130 31370003.425754 6555937.052 33232835.610003 5-hydroxytrideca-7,9-dienoic acid 7364196.006 4459193.261 5544909.667 4913236.578 3231974.832 2397506.435 8553533.596 8553275.47 8620742.41 19086523.857730 13106220.692669 8909283.972 13241918.104518 7632879.548 12794388.129207 2822690.449 4434844.097 12879182.569896 8970776.393 8902558.696 3947021.544 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 28054822.261615 10604043.552090 39818826.841014 63883652.481598 24598256.989894 28473369.186092 11915081.200431 11917358.095443 11770258.760597 19972725.327113 3203678.114 2247472.201 2484429.419 3208894.83 10595363.793366 4290026.627 7495786.547 26249117.467974 3805361.807 2925202.263 9600474.592 Cytosine deoxyribonucleoside 40831699.458250 63002559.483729 70478667.191315 35675936.223599 28367440.404445 38071717.643315 58638443.275260 58643075.887895 57962363.795072 46259172.794946 54192244.800363 39165279.925381 46920275.282479 97064646.346457 116116331.468447 71235412.310958 45715725.815413 55742957.845320 52585064.116031 91610851.864904 24283596.873422 5.6-dimethoxy-3-methyl-2- hydroxypropylpyridin-4-ol 52285029.219306 90770143.700150 106289323.769192 47694190.836081 70559476.291562 44724535.881693 89671539.060849 88570502.136711 88571371.041772 108030520.923987 30378336.828672 57936847.088243 124998504.461807 207427145.265359 178989591.561900 141152627.895987 74696301.855776 157468842.712562 121692489.825695 84040267.140500 73969708.826945 Halaminol A 1512732.817 8527730.247 3696695.098 1594627.526 16896265.309562 9272382.509 8344731.088 7793209.33 9447189.03 4159502.878 2295195.823 10583110.398758 1995506.052 21207635.821488 15266307.005059 15020181.643189 10862938.747057 13066481.977786 11435249.524273 3189428.099 6922929.053 n-Pentadecylamine 853448.356 11132284.225510 2823663.385 50682.411 29723935.858189 29567874.025003 12479766.749136 12777107.196736 12489583.707047 3323634.616 698945.8637 12081070.680160 717635.3137 46436057.472428 8450611.608 34123279.032412 26741084.702181 31009177.279040 8112751.78 762978.1303 12391284.613111 dodec-4-enedioic acid 70564701.442179 112248922.328044 148483011.191925 87994268.913918 39595408.424089 65277114.756115 120312610.714330 120312186.221193 119308333.734437 132904483.371115 115658487.688432 86508239.088887 127188470.564413 124232317.370431 164712015.893085 164364978.576772 106806046.890470 106441209.339531 155669210.953609 119164530.116396 69430839.985708 9-methoxycarbonyldec-9-enoic acid 32688152.221948 60108317.939468 85900567.717505 37792381.167846 29119117.777356 45756143.414828 56466656.856340 57298892.226293 56467537.548272 55658501.512465 52844599.988633 19517758.985618 56964021.285416 62062636.352071 85660837.747382 61657247.399122 44538827.651272 32518468.951149 51663819.202984 52082560.731841 36059005.053537 Ile Pro 28803750.473897 52234337.888176 60110888.189753 27959132.802952 22720826.236723 43053078.359923 44678969.436856 45467843.654785 44699366.338386 36192338.864410 47012737.804572 44925075.649804 37028051.817036 56950099.197415 74158047.016282 56315028.792648 41544257.236116 32335983.379878 9876141.255 47726462.500421 27791054.388626 1-L-Leucyl-L-Proline 414295307.258427 838789071.376586 605929989.836508 305987714.992198 522058276.587388 765400609.827231 579243994.512697 579227054.041914 575747071.433627 451999637.422091 573044876.420441 638414836.994226 374185540.980893 974617647.060665 891458393.053031 484968896.259762 590424425.923337 586476533.849401 340858435.674474 708229454.192009 412558423.551981 Carylophyllene Oxide 41303936.388954 0 0 192787735.875832 13936083.066361 2680515.305 92977970.024203 92153134.681333 93627524.949910 0 173461908.709094 55114094.852813 11615321.459939 0 550262700.396406 0 0 0 0 19181958.356446 0 Sumaresinolic acid 27651274.256538 30195399.593936 34060519.142874 42120875.018796 40372591.914837 77261301.940421 46677790.499316 46680772.639290 46474375.688331 41510704.401381 26082351.105947 44815718.187230 40512970.426035 48634207.561603 60104866.418206 59842852.715244 45278426.106159 45129571.382353 53108311.611355 54423278.999636 19091827.993389 5-Phosphoribosylamine 62537481.941060 61333258.053240 58875200.852076 60783640.365273 40916039.444265 16430888.396448 67044415.985940 66954188.129604 66954042.862750 71154939.727686 80411530.001571 91213425.361693 76363748.060793 47824617.739071 44765858.199304 44347444.495876 87503479.783706 93008849.752234 76871431.322580 73366143.449843 66515374.562529 N1,N8-Diacetylspermidine 156316650.191452 755016359.416511 306701990.622062 285804177.200019 134283945.339439 175141203.754749 351453932.098114 359339410.781356 351571791.432086 133801485.259963 239468479.949847 116913592.898087 219963461.281821 247587407.901013 769463009.524999 995860746.711237 396205374.504937 225732564.724508 314011754.915450 188730196.323612 262216221.032481 Xestoaminol C 341962161.333667 529937346.490757 187442055.119861 326658790.556516 803363157.125075 677473425.245151 496604673.122304 492328093.277284 496625033.363134 264712462.445869 388401864.525314 700844523.308584 152568422.674460 1110901054.628500 359806065.395289 814142252.032273 791896814.841228 921065875.275823 382137295.005350 274118984.359545 590371679.770136 (1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid 64380970.748783 106957954.800370 164118108.427325 125172369.069609 40846974.689059 73382515.076265 124764674.215290 125028524.543472 125028563.161223 158940351.467333 160071032.486470 108456954.173952 163149406.662064 112396966.242366 188443090.359868 158581534.641383 101203791.984610 70391607.160633 182787801.038570 157694831.589083 77422623.426708 Valylhydroxyproline 10828962.802125 43322506.452026 29601404.779042 55165880.049931 8509518.561 14791826.986795 49726531.994339 49709709.170593 48956098.100316 28159893.844089 19444492.688284 19036559.904457 28585318.608473 57486458.229391 45883756.982350 185606917.378017 47181402.320218 85306537.897810 61675212.369115 61859764.905156 15692932.197574 Isoleucyl-Valine 5110625.342 134160449.988943 146900614.943814 0 5678826.806 0 81734692.293194 82976591.118903 82973833.981043 29953520.341164 10200908.658049 5799074.136 24929082.408262 247810306.669449 390116955.530512 124571268.640986 67428279.527729 34399779.711633 10058781.278658 3201646.71 1405289.612 Valylisoleucine 108391683.960414 163470109.581695 136557986.257754 37581156.666171 203396504.261229 162184356.074865 300531418.057516 198748165.296058 300413488.109249 57908768.993089 89784471.475347 222266856.681854 40034633.485369 264972459.309303 160410733.481637 491068079.622787 201440011.630516 496846592.672290 88227375.765951 36616613.319746 146038085.401558 Quinamide Isopropylidene 29641154.019152 35414668.268687 44296622.862706 52981480.271844 19465190.089078 28544427.111149 47365097.075122 48647350.565309 48647563.148688 37979330.804781 53430515.876936 41508482.871306 61286325.708665 39060208.989122 98593636.853716 51251281.156679 37458498.659592 36694187.106975 42354782.669586 51945412.185742 98481165.871253 Suberylglycine 15112463.737855 13201023.848509 4263418.673 31255015.255957 8505729.967 28009607.993536 18688794.209621 19538498.566356 18686349.045265 14326916.533101 19806685.861398 14929852.541598 25539326.309014 6651290.185 44374618.862548 27371695.708279 10410339.118890 4182337.28 3560725.456 20438116.487595 38366278.166534 Isovalerylglutamic acid 3200434.914 2924656.699 6286596.153 2662324.706 3969726.51 4008352.756 4067187.513 3997844.391 4066772.262 3042580.44 1701956.102 917169.2852 3393199.86 5504204.895 6905472.993 5375092.798 6844744.327 3618266.57 2509899.257 1689833.596 3799804.209 Indeloxazine 5401657.961 3329979.633 7327558.284 18705863.214593 3125714.942 4133465.942 10149054.233995 10145850.719848 10380783.045150 16644838.106931 15118289.025797 13283971.941882 13175045.211725 9064990.971 39427388.064870 6091674.569 6277543.308 3387067.69 9065587.372 11654592.741689 2601250.518 Butyryl carnitine (isomer of 920) 190682272.529244 99546333.630304 115075998.122590 17714713.659665 11375803.853153 221090731.589448 72253633.659440 70532059.890550 70533315.780918 175071116.444357 154721436.400197 111813484.721521 118177653.795203 17761790.020268 79203677.982277 8807490.882 11947167.878650 9907747.663 7064097.103 55804897.465189 22721281.899307 Thr Leu 14030593.357286 27559126.620157 30007220.411326 9874669.25 6465952.762 5108289.859 18169062.447563 18167651.952747 17785584.108730 17108269.955930 17520701.647111 13015642.086640 15523037.479471 28469218.158037 11132944.966479 31886358.378550 20059356.340336 14010029.314289 13316588.541914 10319650.037840 11243906.316145 Isoleucyl-Threonine 19984713.560097 43081557.453981 43256821.989212 23437292.244847 50565445.939976 49648686.422089 35662517.385704 35639327.474834 38195403.977130 28212855.442297 28897982.903160 29233186.546721 26077998.767797 67575536.108187 63282976.386058 38164695.238134 46112250.470233 31672348.640131 26289511.923408 34569277.443114 24901903.043515 Thr-Leu 108312951.647927 195349803.952506 184457304.569379 86327673.969454 115557198.653774 118686929.237551 161310920.006130 162438437.102798 161314639.074038 153545691.875497 161553127.561357 92336613.449658 121654912.644165 230104233.956065 272284384.268993 227883877.435775 206295336.386715 172042516.793138 134708314.158083 79695806.410720 108057915.620463 Costunolide 10318015.376737 10299110.888673 17181234.965582 12541583.048907 4390764.763 6776630.873 20562616.682523 18577894.658395 20523901.755353 10896915.488928 1878220.882 8635680.523 11309520.876090 8841650.399 2158522.864 47671547.699029 33488083.329209 26306768.498277 46125180.200108 28139630.302870 25298821.471630 Isoalantolactone 10739856.429521 3833152.798 5239505.77 13142322.953622 7906478.823 11773743.206222 5903194.592 5903288.506 5997370.375 14192816.569163 13972720.480758 4801161.325 9552579.132 1786219.016 14204145.972056 10469315.680622 1621906.762 4722918.794 5739344.686 6298739.28 9365898.222 1-Isothiocyanato-8-(methylsulfinyl)-octane 109649346.474009 125864615.246441 92215296.549586 48936577.938567 61411179.833358 34546918.686618 69064132.211797 67336165.631558 67302713.972992 55865154.567939 27361315.330398 30592600.007086 50252188.917784 49877146.657367 11750227.116140 78665510.789581 102235290.466116 75249358.568338 77879941.004784 35878654.544011 71597561.910130 Hirsutin 29256108.550548 39276351.805420 44460499.338563 36556771.893339 8951556.977 9567212.961 52573472.834072 52141698.433407 52141997.070378 44204259.535329 70969779.888425 37324393.389679 37781479.402418 34307879.391285 70462411.520162 80999922.402826 30041425.815251 41922755.076346 52885000.361211 41117409.463832 40881595.311260 4-(3-Pyridin-2-yl-[1,2,4]oxadiazol-5-yl)-butyric acid 11758934.318227 14498038.751531 12561717.660404 13091662.428268 5831105.738 8745173.025 14757331.772716 15954526.861483 15929507.518264 12829159.507646 15666310.799888 15640072.354624 20686359.880682 17837071.464834 22346108.979089 23945880.446289 3031992.444 19458446.127252 22910075.847596 21133172.242352 18884825.785759 4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid 3035359.366 52910819.425656 39446644.912921 13651260.791734 10673927.823535 5788875.502 20042729.988235 20265761.314511 20043305.295386 7173345.687 6012070.167 4297504.98 6829784.662 14014839.256155 20133334.196744 81919124.975697 54604561.023225 10965467.518754 6672881.752 5161887.053 1885422.506 Thalictroidine 34347151.124003 18838396.707229 55883378.688298 98417344.656411 9804443.701 9995158.384 63159440.851605 62939567.832652 63080457.850922 137900411.390075 139632530.113855 101269235.929685 137841410.439330 50770410.437753 255633307.431122 31596533.206288 23497153.074065 22579038.567387 36727848.544121 81537644.893793 19283666.034212 Metolachlor morpholinone 5196319.195 3473011.553 6141262.355 19250662.410459 2641734.574 4463978.852 9861137.516 9969439.292 9969628.238 21859206.226278 17462655.740471 15549512.660502 9536194.254 7870487.876 27178261.331928 8100540.462 4494992.794 3608385.832 6913186.476 8877689.176 3073786.242 4-(quinuclidin-2-ylmethyl)benzene-1,2-diol 7145276.225 6930423.679 9165507.839 17022770.913147 3216412.809 3555613.096 16158238.618301 15862226.863580 15865854.105067 29076198.275287 52588840.067773 28164582.691435 21849498.037170 15998546.268881 40161750.074282 9099476.463 7635509.17 8289840.202 12213536.449789 17959510.548466 6687367.217 (5R,8R)-5-((E)-hepta-4,6-dien-1-yl)-8-methyloctahydroindolizine 6134581.087 17443904.023903 24821539.960112 17768507.889180 4961983.02 8014806.608 15195352.738232 15775134.705087 15196527.093147 13243316.264643 14510474.382661 8193099.404 14803565.212863 14966470.202819 27466628.734216 37307499.151302 12222681.637107 7641868.613 26332777.892009 16070799.089737 8073198.05 5-Methoxytryptophan 52962026.918897 59557239.483638 101035213.745316 57872523.610925 33916430.456700 31247463.240534 82006081.147622 82575104.523551 82007055.930376 127731731.163569 133260914.700154 90179864.408077 138444353.819699 77210990.283700 96995273.498811 64552289.355966 73411754.323485 55006158.834920 78456549.899721 94290158.944250 62287035.075884 NCGC00169889-02_C15H24O3_2-[(2R,4aR,8R,8aR)-8-Hydroxy-4a,8-dimethyldecahydro-2-naphthalenyl]acrylic acid 17807012.351098 24396207.034728 38403158.844640 34219989.811605 15192532.181331 20320640.368990 29392144.341377 30876241.972146 29410608.283367 29947693.750701 32830218.029095 23216145.754704 33369988.147599 29078292.716820 89167595.615730 31532778.017787 22613911.414854 20902261.306025 33336618.250813 34268443.197112 19105194.999769 Sugeonol 16605719.022028 22174080.376826 32099799.900756 40005327.364795 15090926.616188 21766812.277311 25745310.701734 25748571.592046 26155101.839373 48958837.960726 20897023.638623 26725390.941794 53771319.810106 29633665.192111 65294620.445997 36995158.864741 26195959.731231 23619076.880796 33560304.076882 31954164.796299 25006504.733251 Aspergillusenes A 23638937.302365 43980602.877398 31831396.162707 31065267.870130 34168819.815763 29113167.536465 38506247.008948 38506201.094411 39528162.524995 30005980.940506 30434893.668138 35800435.548114 36128585.681029 36503724.520052 34782237.745964 31064193.865747 47018213.559265 26447566.111233 35276970.386653 37060087.953683 26890644.833691 Zerumbone oxide 3330394.493 24527547.782692 19123536.292211 36106687.941509 19958740.065705 35922844.469269 31480197.295607 32198650.177121 31472807.385370 19451525.400465 16318006.522851 29799250.374754 15991536.002673 25580448.917491 28667532.939396 36953225.128992 27100774.128641 24716652.460211 29607138.473113 40727465.731325 22969188.918161 Curcumanolide A 92530222.191361 104678483.128533 166440021.215062 135997557.299186 12267707.254766 6538575.663 131261989.231122 131262056.079032 131045681.516681 151808044.758662 121613488.013012 123688319.608287 152628826.412142 145018226.664042 168133976.267508 140364616.719197 167353257.251625 107607857.664675 155106914.816094 115013197.039605 89009185.065878 Phe-C4:0 791797.4991 1778031.17 3083164.23 2665486.008 2497166.002 623503.9504 1634376.784 1653741.022 1634394.819 1083061.043 465057.6756 815078.6282 1024122.434 1400266.959 2511497.241 4640828.736 1536051.675 368008.5421 4325694.536 2449808.049 942459.9405 N-Acetyl-5-methoxykynuramine 997916.011 14970346.437397 7623682.773 42152375.313359 1753909.055 4323876.253 7172484.4 7461012.783 7171415.331 16493865.005430 16432075.385407 16714862.257818 2750411.522 16320724.411448 63052387.531748 39105162.248199 13826520.148410 4741499.098 3914250.544 2901398.56 2453621.47 Dropropizine 5724710.796 13374856.254497 32058634.253090 25288892.097824 10188275.026254 22441815.055280 55253544.626097 55555387.534788 55554164.609719 71738577.596710 106971521.184266 67226779.106989 89473066.958115 138329702.735406 198390349.280032 42386830.167583 12192239.782770 12257133.269307 9785070.413 25717517.293037 11499644.623353 (2E,6E)-1-Hydroxy-2,6,10-farnesatrien-9-one 23446636.828179 55356011.939883 100485765.103974 57002516.750010 7108028.29 7334374.259 50639969.282902 51997279.714898 51999553.044597 41729452.521128 26621675.247746 40837437.432155 45468231.498833 51614665.642817 77142723.622780 80191990.511152 69638569.349055 50545833.878088 44659412.614700 21919887.454945 17652999.187854 5-hydroxyculmorin 6699733.551 6175560.102 16481042.126323 12603860.904731 0 0 7218602.327 7792860.61 7226066.29 8028711.653 8919806.729 4759709.188 9475346.799 7487597.724 21240053.797252 19784447.052156 10530998.899648 14513751.251304 16762256.446175 7286749.954 13914989.261573 cis-9-Hexadecenoic acid 5870679.467 10412475.642296 21371891.196142 2999286.912 12509738.919352 6642676.435 13860733.167694 14070157.680459 14218170.422212 23603240.055150 29625473.920621 10048170.517724 22063984.701589 56837377.479442 33757690.086998 29833227.917356 15438309.649348 12995674.726668 16625774.887083 13086345.575500 3149099.769 Biopterin 1451706.972 2477349.154 4243480.602 5640380.23 4053280.738 2950812.374 5124821.34 5084796.665 5199453.124 6924252.802 6399906.647 4211680.297 7255163.548 5983037.083 9944967.044 7666111.002 3141185.949 3740764.04 5388385.842 4301770.63 4435140.516 Salsoline-1-carboxylate 25645172.018167 53962106.034017 25069624.481912 20941371.896723 5931093.795 6376659.754 49171878.112547 49920365.831684 49921319.278572 43999452.543995 134204816.946556 138175274.722389 56143085.935759 48314541.412432 54646255.969394 61644439.400581 16736542.150179 35466667.014431 66101577.806573 106598690.518049 47647796.925920 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid 7744953.092 27696134.098040 19867061.903313 4816650.122 8501676.507 10223915.414894 20052224.650944 20525706.743178 20530848.576493 14698204.806947 8034676.141 6379563.535 12641843.414217 36785097.883144 22705153.407618 58761202.728810 22171041.601726 21390239.552577 15022764.273813 12579629.953232 11963925.528805 Atractylon 7814967.125 19824752.966074 16307756.638599 9726766.135 4381391.307 13633185.215955 29007676.400358 28977691.617866 28168049.663757 36662269.736516 38178062.602960 32794603.543010 32985709.673665 65479795.300404 66924146.554137 28361050.552170 15170722.515412 11107662.609056 11007579.892757 12082251.750672 7771394.742 Pentaethylene glycol 74415080.234467 23811152.230006 19168721.550134 48855805.995436 97555259.678233 87919350.666453 29991607.654211 30513494.850566 29792782.621930 30044201.499418 40330337.357691 44799333.672706 30540362.516700 16320603.221169 85568363.070290 9100644.487 31454513.277581 35221739.846439 49376223.255295 44661437.173272 68277699.151540 3-hydroxytetradeca-6,8,10-trienoic acid 7965292.831 24635028.433254 25041359.271776 23173704.834850 7596951.651 20936911.710774 25775556.825393 24513754.253816 24499075.098933 21634019.943862 21830517.134147 15434867.666618 30379270.655229 21250111.899255 29857992.424340 27257947.492762 18634114.953377 15712263.879971 38799157.164247 27304725.044720 12955168.397205 3-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid 7834521.038 25480555.640744 27303217.085958 5056208 0 479892.5771 25571865.314931 26325733.160674 25573016.469951 23260002.735647 19135740.161738 19410727.932030 27695098.954252 28366447.651720 31314287.946095 43954033.370871 36302806.844611 21325053.405755 34431473.409294 21935599.091185 9181117.22 3-hydroxytetradeca-5,8,11-trienoic acid 2159663.987 20806200.948859 37040965.207520 26392473.310775 378659.7103 1996579.466 31046181.185434 31654940.175269 31045563.927548 37923284.707727 51900332.634196 25492543.918240 41675052.420556 26517893.634948 58004162.734396 42079753.885005 21902475.667831 16876981.411414 46403033.188211 44616429.062509 19128221.675147 Methyldopate 54379805.303830 66595203.293291 78218403.095002 76209328.030227 17090739.877371 16187470.070389 72062481.798090 71745469.235573 72320953.502507 89080822.274516 69598990.638410 47235362.608334 92353707.500716 79696310.753795 89752129.855727 134203886.641252 51841873.553178 69286604.270769 153065251.215963 99433379.870984 34404196.109150 N,N-dimethyl-proline-proline betaine 27404851.193259 84624202.064318 99678398.819031 49107756.471676 39101217.672339 23274630.834350 66577248.193442 66584366.541508 65583948.285971 81352441.294445 49991647.963539 22902813.781928 62692757.837241 85070226.252702 182676457.079588 67410781.080653 55323927.983077 36627042.903807 26630670.230262 7993104.112 48812526.391051 3,3',5,5'-Tetramethylbenzidine 3188943.985 9902206.791 9225769.483 4863225.289 598613.3161 3462808.171 8269188.542 8269451.095 8162347.606 7288554.144 6908736.537 5212093.694 9313514.723 9109284.464 12673167.991221 18499498.699069 11134075.613220 5191308.326 10226678.409505 7667534.077 4483400.496 Cropropamide 3189819.623 6896560.517 13279769.445120 10415817.530194 2118508.479 5394384.361 9292409.611 9359900.908 9359496.464 8700275.238 9591294.423 6347262.126 8895318.214 10127836.540486 18213612.632789 16988736.830892 8035992.826 5333938.735 16570069.354119 9350587.558 3998499.444 1-Hexadecylamine 390470.5021 12053358.508347 1605640.037 34462.3977 23274260.972810 26656701.786929 8600644.285 8641462.234 8641427.424 2206004.337 78220.17867 10588146.360963 231363.5969 30478813.413070 7012163.824 23779226.881557 20146071.231745 23097667.631243 5838167.522 174050.0537 10376378.770188 Hexadecylamine 17714534.215020 97780734.649297 26174974.627066 6951230.645 207303632.638701 258218094.837644 98458167.319723 98721560.922180 98364347.368090 40453549.304922 21516756.290611 101978933.247755 12442967.576145 305172046.596866 96286884.196716 248083001.519197 194554668.775207 205112526.654452 80403967.879732 22110644.268675 98937830.788484 Lumichrome 10134541.956380 66439713.268545 70479840.448300 13094246.426127 24212697.291844 22254447.049030 68153421.685542 68827752.331898 68827471.454601 25896776.280933 253778728.627373 46762027.005666 85844041.993741 79882441.575032 66520841.160220 49655492.455562 59421907.753336 14845096.562686 43602334.124113 24164841.906250 23650138.976212 (+/-)-Equol 42976282.602896 16616881.997766 67185800.480232 79444438.240278 65008981.451374 30691359.743867 51525846.931426 52029445.028830 52030561.454882 47138552.483638 145930375.105028 62913977.201321 112696197.698311 36817965.922443 86544421.965589 5447197.277 27973958.303406 42383430.638116 43473130.120683 56437898.775005 21553008.526417 Acadesine 25869683.301641 43570966.399043 43036724.625822 30963346.573779 47516389.612256 106131989.422469 44080554.161617 44075701.150564 43608579.049837 37184404.409458 27200091.198529 27922847.560665 36015031.937407 53123457.301570 56388263.006641 97727392.488705 36757602.208181 40071060.642953 39279671.226596 29087766.405431 28025153.763216 VitB12 26775555.401693 27344182.240022 41445721.056759 48044793.551890 23952655.401228 36268666.292614 20471125.687761 20326490.142295 18649870.223268 44588508.348149 17173690.469832 12187041.657590 24422650.066986 36689313.255990 25406113.553900 36370811.557865 35256058.334261 23198799.618467 17965506.467715 24296405.238163 18162855.545473 PyroglutamylIsoleucine (isomer of 1005) 7155250.137 22770480.641975 33430416.865180 21577953.152137 7735327.333 11459904.336444 20191046.084114 20420589.613137 20193239.263163 15449616.437548 15664078.604238 8823464.541 18527045.575477 19628731.389839 35287925.514473 40707490.740620 21881923.600967 9744704.309 21813372.059478 18224574.240662 4083885.011 Hydroxyamobarbital 15714843.702760 25194073.914093 41310272.954467 22642837.617778 44812938.515895 78499261.556323 27725501.721833 26997168.525700 29586842.580722 27794436.080748 7681319.284 37707726.172764 23625476.732101 41431257.208913 36023927.313436 8687892.245 39647437.111684 32478900.165294 11044041.346245 3870811.041 19300588.093283 12(13)-Epoxy-9Z-octadecenoic acid 2107435.973 11286485.074954 14134027.164516 9241572.725 24778983.645831 14272546.948588 14526279.901111 14533298.286908 14731654.580293 9085156.053 1535708.974 6863284.231 13405278.589577 14518348.949804 1056441.299 17616533.011582 10479749.179725 14941943.221572 40260208.548020 22681599.133283 6292825.397 N-acetyl-D-galactosamine 203922064.263123 311562253.884017 204629033.370793 175731630.711556 539846963.172139 458854207.543830 402002085.502163 402005322.750381 399787449.705688 421311554.340797 410150104.582136 478891463.421416 500757511.442193 404095353.596196 190469119.117411 83388913.198747 274095493.585485 663049541.398964 354411552.047485 1182668889.080790 563193123.630619 Biotin 20467167.979418 27407869.305077 6463444.512 6681984.629 1993367.115 2152153.382 27911464.137556 27918182.226387 28736685.580692 45193981.192516 45926306.783564 37474867.932434 48368031.778678 38765929.171445 42499529.899372 6392779.571 18711475.779472 15644050.339288 50070064.728724 19178991.796603 20648863.724474 Glu Pro 60562538.168949 58267263.186624 93017320.107635 25928711.665955 52982350.310269 83739902.080641 43893160.777429 45758590.440917 43861943.338629 40867239.218359 20477358.621275 23243037.837190 41867513.352403 53205050.926631 44566823.385502 26577542.674547 74953242.316593 63746554.312994 15443837.359816 25229880.490062 71466111.917260 Glutamylproline 12420757.626020 13232977.200897 9459199.294 11584837.489877 28162491.051318 24852872.015169 24738123.624760 22297590.713902 22721791.157276 25873504.589764 24784221.976875 924172.2168 30777424.597626 21317117.114293 10865354.355029 4475607.859 12222378.750774 40543673.667439 22471145.524104 82150096.941648 32138535.137015 Isoleucylhydroxyproline 96522860.132559 32782690.046783 66126723.285139 170831898.060095 18235768.132143 19343852.539674 92753463.505793 88664349.356945 92729273.537766 77461015.489315 109221770.490257 117067841.042844 79540378.113214 12685108.834834 176592016.081536 13855362.574675 13166237.720576 9072044.115 32652579.787946 188705347.270167 47000800.914426 6E,8E,12E,14E-Hexadecatetraen-10-ynoic acid 3156752.171 15052030.296905 12627748.432673 12498382.378765 12360312.661376 1030726.278 13493397.380956 13330990.646673 13489737.807174 20645743.700732 9608227.332 13019021.961960 1092457.209 15013630.136399 14760854.868675 18649853.855610 4813794.795 10405387.195489 11620889.120432 12507072.108262 7532066.211 Ethyl N2-acetyl-L-argininate 0 7395734.15 3282384.56 47988543.569204 28053292.968355 48854021.143908 37216023.829111 37207929.021386 38363829.606218 54228564.712691 41246003.029427 32942774.157543 61343346.448023 21530195.324309 77826548.402082 45008184.935400 25220413.419749 24406341.149991 39439114.135253 18104104.548676 11688346.346281 N-(6-aminohexanoyl)-6-aminohexanoic acid 28911478.172901 57962939.030095 41869568.041417 10608367.719749 178198058.709869 73799972.789313 45718394.873502 45373570.781961 45373002.208042 20313471.172638 25995612.696175 30791179.842030 13223814.002270 101687970.964572 27379999.424196 52042640.508203 67444076.875388 74986562.173694 27239609.851008 12561491.134451 39234605.854826 1,9-Heptadecadiene-4,6-diyn-3-ol, (3R,9Z)- 79378.27406 11829654.059255 4874204.435 0 5196199.581 7635233.179 6632936.446 6713909.098 7776278.763 316832.3118 35338.66783 2026372.799 232639.8043 29055575.640220 5421025.86 41063147.254736 22668753.309960 7223736.665 7564224.556 1602848.733 0 Farnesylacetone 5183351.331 26084079.109620 12515750.631254 7177041.881 6383661.127 9332147.001 18288037.633836 18297998.989363 18790332.969287 35495292.229107 29220157.648574 12131364.009013 38548031.595905 62748242.985065 24056548.946068 42870194.860928 22422353.340404 17676955.122030 28201840.155441 30135340.025249 5071952.391 Conjugated Linoleic Acid (10E,12Z) 1621353.048 35122441.653223 7749277.068 1100025.439 85429392.050782 42109576.295646 33383083.972736 34913418.147699 35494699.020435 8164764.913 7299344.461 58566453.777295 6633454.723 76364452.193072 137016296.193432 46123057.650015 69768693.948234 33267168.521548 42297126.179550 9939257.563 16876363.023367 Asparaginylhydroxyproline 35519224.266843 7401491.251 5336097.468 7123375.08 6639615.564 8386270.252 14866650.926259 14900014.384396 15600416.561221 22365971.810688 25387387.978647 15376583.266817 14693557.257543 14221617.691230 10441529.850877 2070164.63 5870567.945 21373820.026538 12618818.333194 32067661.567079 20918261.734768 Glycerol 1,2-dimethacrylate 32872308.756202 58665311.682330 135656118.926899 75126926.633502 113431508.730786 47402115.403582 81359355.884617 81363293.558469 80077209.043674 43289495.077602 79420394.877920 55026485.286030 125619811.948000 74162829.659756 280094973.184284 47306828.169627 54485669.982305 58307593.129979 76597481.576255 65437044.570072 41151916.135981 3-Oxobutanoylcarnitine 85953609.437235 105414473.325749 133060978.458614 93734626.579423 102750494.094257 118270524.252851 179473922.618851 179495302.765319 184553678.045082 139818852.186551 169940977.155515 108043868.873344 259911273.395002 166495291.165914 367395746.120783 101917372.075717 154134190.806115 205670903.365304 226405076.000488 223469304.267038 423971622.022410 Asn Leu 38213869.087291 50839667.596990 62063092.593931 37100722.162586 24764952.295701 21650600.606643 38677593.716864 43254658.037625 38686137.371426 49667592.905824 6440695.566 50685535.849706 46381187.659958 36563647.933078 31240782.164170 50961630.583430 51367308.746283 37747410.074122 34027601.804484 21082878.571723 7355207.649 Pivaloylcarnitine 47525353.045587 13027101.825339 25549006.856309 14304837.441353 13225636.609584 38056993.029754 13445725.166173 13509726.843786 13510023.786317 23374410.855385 20680128.994018 23787122.886682 20323309.885502 36963339.899035 31034465.855165 14409613.310055 30023064.853812 19337342.558747 8712689.581 15409078.023372 2573735.757 Mephobarbital 34325101.636563 54550849.977951 97319751.039971 60894417.170735 27187567.130206 51533180.113586 67581188.949804 67582017.448953 66770582.834102 79856873.165624 63773128.910967 60014939.301536 76784596.418468 70843713.342528 93789525.499233 100709472.702039 57938013.011965 49123537.079369 81840185.143117 74377540.777252 41896348.864375 N-acetyl-tryptophan 7254148.249 4246621.935 4367770.561 26511577.068597 4262505.433 11532406.687806 5502627.939 5371337.41 5499520.383 3393424.558 4240776.191 6264674.342 5110354.865 4092319.189 17570554.231250 3085699.573 3331609.921 2765121.387 6107906.461 4291674.382 2279324.661 Isoleucyl-Aspartate 37564281.388692 74807852.482184 42507684.412275 48859516.304200 36304399.249088 31989124.324321 54376204.911020 55324210.026651 54769762.359824 38517623.014180 23495349.498641 37808004.921854 39149034.381046 134559648.419089 115434346.528648 77219372.058986 73576830.769236 55985284.171615 24476665.198535 45042027.060001 54233139.621253 gamma-Glutamylvaline 3450070.002 92725974.542756 97453276.091009 2997545.807 7673976.792 41843353.458064 66129713.175298 67343998.121572 66130517.617272 47439263.867393 6416061.878 6238393.383 76397305.178996 97422097.621596 112471810.381598 75754105.374083 64536750.418307 34577390.840181 41893167.818792 50132366.274632 34370846.260932 NVE_247.1330_17.3 1156086.847 15758163.337661 4146642.818 873921.1112 32638135.132149 11047569.122596 14171366.330734 14182828.642363 15143121.221211 6238437.179 3967255.42 21403214.925062 4120451.702 16504407.713998 32328306.813346 12762369.940838 17930276.009191 19557567.033383 24752388.305384 5693664.932 8684031.056 5-Hydroxy-2-(1-hydroxy-5-methyl-4-hexenyl)benzofuran 5856035.889 12355692.765711 13586267.404983 13859546.870684 1978624.997 6374152.194 10702539.741799 10793147.404723 10794181.990896 8006588.817 5353627.184 3973556.138 7788893.853 6953428.075 11130729.208455 15926640.171072 8424173.678 6369578.759 16635409.179911 21230647.667603 9419479.187 Lenticin 860100.2487 669889.1576 1054097.472 1421500.586 964386.5199 1641594.556 2325290.772 1519951.621 1500482.39 5853548.353 9163947.964 4508018.806 599842.6717 9968930.593 12752190.541113 4630593.449 1787784.652 1472350.466 1798661.617 1067140.784 966996.221 5(Z),8(Z),11(Z)-Eicosatrienoic acid methyl ester 1909054.396 13078724.406649 10266561.507652 7735454.165 28043246.244006 14787485.366101 12297061.294344 12350144.377959 13218625.825094 6699884.462 4229932.503 5959330.3 6651051.22 47645826.917365 17858965.524431 40001455.609842 37444285.583082 10509075.219071 18158575.990345 7688164.866 11339028.244330 Linamarin 24610201.298189 33421038.668641 55039936.392403 53957937.870651 16334606.413309 6873456.245 42165047.236975 42547882.891889 42545949.117300 33618891.005165 42205409.177142 28686544.214818 49306919.304936 34509833.598003 66337569.708903 51343288.689323 23833714.723392 22711031.427800 24263560.535789 43798075.918613 48831466.765958 1-Isothiocyanato-9-(methylsulfinyl)-nonane 15646730.980557 31468271.217574 48328659.494107 12140353.314168 6186829.843 5265589.608 33696838.324205 34311590.337199 33705497.865086 47491007.637862 43697417.601908 33664387.117383 56550330.668797 37419406.661966 56476812.860315 63155705.791995 29222806.444536 22541054.992313 49315012.067637 54146908.158383 19105875.409559 12-Cytisineacetamide 2144625.043 5494406.815 48321162.282266 46195465.740499 1964633.976 2266185.223 33598903.231282 34389599.964615 33604877.126325 69564881.658938 63639541.201120 43718126.369121 61052842.096350 62185394.701200 70052410.954211 21647305.228554 7596532.462 6925180.705 34639399.780573 64319016.694173 16093272.175131 7-Oxomeptazinol 91500033.872333 2338710.336 8579799.838 115473042.592657 13245640.974243 2103911.865 70809622.433984 71427296.429553 71426293.715044 113563770.070837 290079155.299228 46937171.513045 124540975.642382 4684555.756 343085897.022378 14660159.543710 5359010.286 2455770.181 8465827.126 58883475.231382 15479630.179332 Fludioxonil 127108860.769879 45791826.507103 1053280.378 85921990.716206 4904323.608 6198617.204 68601708.163169 60175511.810784 60373879.625953 120935432.026999 220810911.282104 101328695.485798 82833248.275665 27425411.633605 94881726.267948 110985077.408817 47926246.628519 10620207.065738 123570651.090682 111714033.637414 40414904.438910 cyclic 3-Hydroxymelatonin 1554226.353 14565548.280158 2748000.686 882703.3372 1580948.903 2197897.042 780573.0325 747283.2441 747168.5928 1303129.731 637585.4421 2121476.464 612215.6034 8615165.089 33504966.876458 25365928.021439 546170.7716 1410673.228 815532.8716 22724842.790035 2238118.023 NCGC00385923-01_C15H22O4_2-[(1E,3E)-1,3-Hexadien-1-yl]-5-(3-hydroxy-2-methoxypropyl)-2-methyl-3(2H)-furanone 10229594.019283 103349248.630808 139465458.304764 82784320.379702 6944445.66 6605145.979 97946001.700848 99164781.361095 99173566.350507 72404483.431732 77938130.833467 76237284.718707 105414355.820792 123965766.705146 97417825.048030 165290328.909147 93758877.798741 90910480.855785 174186419.523968 108154944.791794 38890996.964814 4-[3]-ladderane-butanoic acid 696878.3718 2039237.358 2992420.949 2084524.391 438634.7084 2112488.384 2459069.719 2479436.86 2459055.858 1222223.13 1500130.277 1552471.685 2128125.477 3290995.064 3901176.28 4392903.126 2365976.774 1443050.522 3401502.966 696879.7078 879066.1115 (4E,7E,10E,13E)-Hexadeca-4,7,10,13-tetraenoic acid 19535680.616515 101012127.195952 89719900.787645 37338831.963299 15563798.552857 25218434.111867 75149200.323300 76587839.508712 76591976.433704 58239826.420575 32398039.714057 43549067.656874 103415276.819118 145726534.137896 130227764.580277 139919879.092635 106214938.997912 56666637.815573 94449461.629261 46726791.630784 27214988.620035 Octyl phenylacetate 13013550.298568 11517490.725587 9763363.257 22474993.441495 26910502.786031 10637096.347299 12291422.228415 12292947.929464 12490408.711938 9036953.566 7753670.974 12565046.226919 13929828.860922 13547253.283506 12183669.922776 12987925.548894 12673052.347795 9816263.807 21130502.033311 23756812.053922 8667135.553 1-Deoxy-1-morpholino-D-fructose 6021507.993 889118.8831 4121224.61 8188286.661 102627330.004867 234868039.539007 5278611.012 5325567.709 5325541.287 7609700.412 12668123.638699 4064649.885 7965701.495 2290983.183 8821448.886 5691154.673 1211486.647 1934262.952 9481547.425 11556585.330390 2168076.688 N-Demethyltramadol 9942755.808 18924133.801496 16920785.655966 29307967.811842 891353.0595 1326572.623 23768434.244894 23768279.546027 23992203.721789 45154198.365657 29603984.400687 38031054.552330 33758267.406070 56315861.933377 38827398.870160 26720847.225355 13719087.286662 11961976.073152 21631482.294965 42201247.720434 7829347.766 5-Butyl-4-hydroxy-3-methyl-6-(3-methyl-2-buten-1-yl)-2(1H)-pyridinone 2342980.632 17879095.033125 15263422.416582 9558952.733 6296113.271 12652123.910690 27495277.934651 27456662.338279 16794591.071337 30585929.006719 57453896.167630 28807895.733144 9855586.965 116410982.025964 129333114.005099 27427567.180991 15825070.669975 15400932.277583 30182168.461378 22964231.910298 10321526.600642 (2S,3S,7S,10S)-3,7,10-trimethyldodecahydrocyclopenta[b]quinolizine-2-carbaldehyde 6344070.702 0 7458993.641 3903704.93 6262994.465 9376479.122 6058530.59 6343246.795 6342937.417 9695098.699 4417996.631 14135782.303517 3418947.834 10292765.503549 4177187.264 4392848.428 4297847.491 12113905.667230 3600028.048 4134572.316 15646667.194117 Piperdial 40825530.401182 28588981.473423 74261684.733765 22082997.018296 11678140.727262 16479747.664909 27378274.135779 34144651.749100 34192054.496988 22425676.390901 26335242.946438 28698878.953999 41419785.897471 59161937.135114 55267078.017602 69722576.935903 31789392.057083 27156818.700186 36195503.721915 45924130.648198 29613248.325150 3-[4-Methyl-1-(2-Methylpropanoyl)-3-Oxocyclohexyl]Butanoic Acid 15903763.856183 12341073.108852 13422832.963924 24654939.990302 11453289.818343 10743947.403914 17289774.704523 17290404.290626 17597249.737240 27445906.564494 21630163.646919 23211238.908010 21355352.386213 23055998.843799 23569380.859609 16398328.050991 14956031.258696 10268449.986940 25335600.236811 26056324.528766 11992161.668941 8-hydroxy-11-(hydroxymethyl)-1,5,11-trimethyltricyclo[6.2.1.02,?]undec-2-en-9-one 17166869.742202 28515545.360348 40606619.648770 35859036.255865 9401770.524 15881109.762563 37649285.109410 38525342.434641 37649091.200710 41005926.108738 39187952.379838 31156577.145547 44489471.346432 34415824.547482 45752939.958890 44365128.400371 32871650.618603 27324118.200497 52298957.083406 37238772.134069 23354016.721952 Rivastigmine tartrate (Exelon) 12954682.534155 39132997.883817 108598178.105805 75322649.158667 18672066.234417 33896655.661762 66907537.552176 66917615.923045 44392445.075704 86779128.495942 67688527.968372 28583138.529195 42382054.740267 89975456.807529 156481813.185904 136145873.802173 47477201.792457 30411684.589243 124576745.665164 83115724.079461 19219242.347808 Lidocaine-N-Oxide 2809705.21 4938198.598 8187537.056 7699037.209 4886066.468 9909714.922 34908798.288013 35298851.605440 35111960.235504 36377469.652286 63592293.189399 30995096.488345 40372472.760634 153518931.812487 176280812.619058 17863691.322829 2666458.641 2790123.458 13307389.342563 8381860.898 5985562.992 N-(1-Deoxy-1-fructosyl)alanine 96004802.135501 47608398.477020 86358136.611814 5376096.067 66404257.053769 29822406.334303 73417119.691905 60818428.060499 5122826.93 49677883.567887 58361824.702485 67449627.676197 39236101.934333 9474610.592 107105154.636244 49553467.118039 182572485.381282 69458808.080522 169262382.021033 27542751.689270 56934617.720661 5'-Deoxyadenosine 15774026.283714 76132249.214261 367418980.287032 220088210.201894 19514666.015465 34262961.030215 274349606.878597 279132013.481213 279171024.224717 425302805.405759 305413994.131173 128362276.984007 514101484.367994 522866246.284413 487903908.820607 326925572.807654 223709123.551975 387912817.737229 427020098.152622 96001647.922073 50150265.546550 2'-deoxyadenosine 99035118.077434 506446139.232125 2529950470.872100 1621689922.216270 150825815.859356 268990864.710300 1764170716.247570 1728951005.573230 1764187649.209270 2706192905.968090 1993365738.856420 883487314.168503 3154464229.414310 3223016864.593220 2775012619.175590 1901838640.938640 1478779507.882980 2418679285.841230 2931773511.767450 675310326.598340 316551098.414672 Ac-Tyr-OEt 5367923.091 17683767.198791 12412635.685519 13074460.302086 1124302.169 5370377.12 6164122.292 6104113.254 6501261.547 15428336.289509 24047205.070815 5723590.919 24765111.388272 6854863.356 18736847.692526 26527371.275507 4384740.116 3800892.81 14302025.530357 12237164.584195 11988257.983557 Tyr-C4:0 17390802.643536 69076942.179267 35819632.826227 12751310.081787 1277080.63 6665720.096 36366074.108010 37092728.554836 37092954.876008 29866102.379714 48352857.925082 25742655.096879 37455891.943790 74278395.106219 55951004.827961 71027197.767601 33879816.098597 37594969.418000 31844277.237066 40792287.842232 31654729.716146 3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolyl)propan-1-ol 3600483.38 2463479.273 7293070.332 1686531.038 2377474.84 4515799.513 2449962.413 3114552.276 2419530.739 1670055.299 2839877.028 2093489.749 2168975.793 3603020.252 3928329.923 7412359.133 1624167.451 3791556.182 13026799.599755 1777803.998 3034367.686 2'-Deoxyinosine 9355800.056 170523631.324730 163693565.691062 43096552.534665 27419163.903171 17712757.506741 90782222.668206 92649355.708628 90782924.980331 52923508.157256 29758656.893463 24880467.851158 28766335.796468 129587003.979200 164402543.119135 359699212.850628 166045949.958248 51209029.914270 39618281.383474 63802980.217850 8098809.61 Ser Phe 17991864.192973 27736535.520560 25918841.623464 17750991.009889 19041822.090658 22503950.474285 27263208.817870 24400815.256364 24342419.244029 18194121.417775 19702392.638142 26797119.198460 16649815.034088 27954692.428438 34229493.903456 211539.9642 20593219.582238 15186177.959619 3728232.726 7363535.864 11206662.058400 tetradeca-3,5,7-trienedioic acid 12159712.801057 16686860.148656 1982587.737 1535783.595 3448458.618 6274548.812 6198112.402 6367023.212 6367009.685 6474488.547 5086205.964 4877683.719 5839708.697 4532574.788 6191360.061 3173229.661 7792139.962 1547753.072 7278442.955 6638947.995 9166285.034 Walleminone 14706125.070667 25218119.240900 39871845.839729 37547998.492898 1268681.52 0 29618915.650408 29620212.673498 29056131.616260 26712282.616125 17749528.237973 24634645.896440 31549897.115077 38160743.745598 43784491.017031 41077469.750003 34172945.526747 24744126.370072 34392035.373722 18151917.057025 13831024.720885 NCGC00380930-01_C15H26O4_1H-Indene-4-carboxylic acid, octahydro-3a-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl- 137041519.254107 156643951.775686 256791104.964336 209682606.853350 14619758.620077 2719101.25 195737326.872226 196862151.515107 196861731.838059 222020160.363563 189900862.238839 191128588.681949 233382966.641085 222208727.691139 254994104.046261 209426021.178156 254329149.481187 167590546.850152 230178169.202321 176466106.976839 135240172.837525 (10Z,12E)-hexadeca-10,12-dienoic acid 31500761.396542 24402125.466229 56382798.161269 35480732.824951 12726320.341389 5967184.07 37622257.333420 37144044.643443 37143819.134067 71757278.694537 64586399.911409 31573139.775359 61709832.152066 46515367.866250 78383703.983884 19566541.369866 17082743.286091 20917957.094117 39957142.071356 30399912.103003 9712080.363 8-Heptadecenal 0 3665003.827 3089347.939 299622.3024 10418241.714703 6963172.826 6906057.278 6910093.307 7078167.148 1671809.966 790870.4186 1114093.717 6412140.83 26532428.476020 15185217.770635 24637059.020913 16307157.827460 5871809.976 7006782.992 770341.0536 3270925.182 N-(2-(1-naphthalenyl)ethyl)cyclobutanecarboxamide 3036031.457 5342303.791 9326975.549 11451549.293724 2498124.094 3902666.036 10005832.018321 10006632.337285 9928510.763 12650936.815650 15412879.139972 9332865.782 16805132.660799 7538471.485 21594970.756555 7569382.368 7720001.701 5092594.158 16815132.690494 9727782.6 4563263.913 Tolpropamine 8082635.748 18364383.421064 24544696.971807 18323955.765484 5863024.733 6764243.242 13874678.533418 14708087.612354 14701589.742443 9277423.646 11942074.335093 6136327.895 11529866.259172 8454173.933 15874146.249525 34149559.351079 10723654.874706 8167796.19 30017999.515228 20590135.671735 11901761.842093 1-Dodecyl-2-pyrrolidinone 7256837.045 10145078.629330 5854337.95 9936305.451 21325717.268029 25726727.356011 13065276.231099 12912308.398429 13065087.239318 8355619.53 9841289.687 12686674.889816 4566393.858 20576842.695450 13526123.166251 19306403.453988 16240144.421735 18134888.632643 10652329.600160 7854361.389 10175255.078152 Daidzein 29449116.868416 8603709.401 38023526.955702 37432538.168443 75649181.741208 20095067.581232 51444226.605682 51443166.706876 52299512.384484 33989922.649248 72966435.921273 35684069.750733 62001975.688836 24462343.375889 64768226.040052 21934816.310834 28605771.682649 22312026.592466 13272068.722419 278712342.916826 66359196.084993 cis-7-Hexadecenoic Acid 19709976.453656 86672412.094869 57533170.840219 25652126.168144 39335060.313125 29850671.069225 59926246.268010 59932264.378021 61560375.811349 106819654.584021 131488918.968527 46989660.648646 88223350.649991 178462722.895395 141885994.607799 122864798.693939 71896502.521833 41939518.105662 69521868.129018 41347325.187243 18817159.915213 16-Hydroxyhexadecanoic acid 8030879.335 6342443.588 4424662.717 7187694.055 4671417.647 6700254.676 6629349.168 6630639.17 6379639.814 9152271.276 5575947.22 8367498.162 4577597.715 16066490.354558 7711588.174 15798274.298233 8653067.415 3556415.056 3687985.864 6507727.678 9501061.82 Palmitoleic acid 25493799.848761 42439567.805611 60082067.082444 37202088.599490 20659555.911300 12833088.780788 45607128.875009 46222176.304741 46219682.481025 68791196.233699 54523931.672486 47005615.693124 70205875.970265 75363564.620782 71842324.969298 58867518.002504 45778652.523728 30622332.460681 54477766.594561 40919838.464078 15430505.472962 N-Methylschinifoline 1385514.896 3092703.019 3219805.26 0 204460.2298 1068588.542 15697553.277146 15322074.143865 15321529.549258 32371985.669731 48559947.643015 27614481.385595 31094847.762308 55225326.512825 67724073.673954 6459047.7 4273798.906 3792733.458 1409425.438 2505668.858 2855031.29 N-decanoyl-L-Homoserine lactone 9314721.576 8105298.748 22566427.302470 29119772.188800 2275757.195 3084610.602 11115923.424846 11114727.278260 10736404.893677 12650904.838026 12216034.045109 10759658.093409 12206148.946594 6092347.619 17690313.168900 1992660.212 5723575.482 4309207.008 10481549.282980 18081195.706797 5681512.102 Pimibendan 15507395.801980 39704258.659300 30578848.774903 5643985.606 89512318.062493 60646081.449409 41127190.557079 40573035.873451 40568592.322565 35173115.595695 22317694.519508 130005678.932264 9335748.121 253062916.353064 102384275.527712 130171122.282125 84367228.848289 58431968.534359 51642414.637269 16213152.288315 42165910.861202 amyl amine-C11:0 2740365.313 7946829.866 3432666.914 2561886.108 16867068.687041 11164112.396261 7796590.502 7795642.952 7673308.563 3876742.119 2399414.936 5153432.91 2696639.084 23371044.589222 6681739.46 18158665.529505 14812297.139103 12959192.651350 6568559.621 2919629.459 3062672.571 Palmitamide 8061520.715 60394108.124347 30448283.124763 9915760.919 150787719.907574 140624064.803353 63875745.008535 75664805.960400 75724635.858370 38413987.967881 10531886.041407 71558554.110219 15022530.743391 393154037.618343 75287200.616040 226921460.819443 184407890.684935 121691155.472813 80292285.233112 14781042.331637 45566458.984339 N-Methyldioctylamine 2360042.139 9542563.315 1072123.436 1587643.356 44696185.634368 28982643.888671 9863796.867 10037282.591403 10036217.904890 2157385.838 1084232.738 9858123.585 1040506.139 31998832.086638 8108533.4 25082377.433024 21199446.123661 21268695.876002 8917178.061 799500.2051 10483956.090924 Nicotinic acid ribonucleoside 7561622.532 6131878.466 6423655.947 3837553.055 3202805.172 1508164.289 7824285.387 8308495.176 7538460.916 12519679.149460 19127498.764167 11345133.145925 16433512.801070 7661720.473 5230829.51 2216987.237 6457476.088 6174507.243 4394613.387 11633397.340664 8985824.526 3-Methylcytidine 5708923.538 58762359.687946 63735831.653006 11926381.279659 3617595.08 10484908.370229 43107540.823009 44245647.575981 43116687.098187 23677816.871475 7655479.841 4138778.911 22678064.744360 46029516.845602 67550342.034874 45685701.377458 52842987.358993 13428953.304527 26523511.858430 53291062.724601 30291580.730921 2-Hexenoylcarnitine 12178969.059997 9041840.155 15940743.662988 9233640.137 13557917.832365 21202907.475780 12128489.496715 12493409.057593 12128535.700709 15314065.001265 8011218.646 22544643.003216 7881325.043 15483394.831937 11425876.503571 9426429.545 9494308.533 18737793.726654 6655098.022 7798250.368 22980244.212262 N-Lauroylglycine 172369550.786163 314532948.347773 484914579.582255 359240428.333248 95905098.361813 135475693.752255 460990650.490616 470021106.114353 470040762.755302 620783457.987838 621635615.052362 414830800.192156 644957297.871210 561588790.666967 824894083.456603 630548837.949152 402261357.727628 297737619.234244 541144145.617048 376985840.712978 218816336.891990 Lauric isopropanolamide 16737431.376816 19649844.537135 12980840.706096 21675932.104473 27115190.135976 32563803.110531 23424324.659256 23417640.493616 24267532.739747 17973690.815380 17269081.545949 29027151.710971 12412346.568800 44834245.650403 24953999.954631 41755679.602369 29866058.114509 34426921.646854 23873641.115670 18088991.928542 28330646.294864 N,N-Dimethyltetradecylamine-N-oxide 13621016.336366 127578678.404147 30184180.802913 4148299.757 240350199.538149 262167533.212211 118429359.626234 118237804.557907 118429337.259233 42512197.131838 14765875.144196 125961639.744874 11888074.042499 365045328.343759 89930206.456877 314901747.958122 252849441.676810 277284778.933523 80100017.874443 15585539.075532 115658008.993556 Idrapril 15861696.255641 28096532.518990 42945102.823387 9654200.093 13708357.161262 5048351.08 29065301.949500 29582372.687376 29088033.054593 35760903.510076 24192915.385573 22444266.797837 31248204.037928 36791408.469685 21749088.389845 39626114.226608 33168267.925927 40181206.183939 29342368.438044 32789458.397354 14937684.850441 (2S,2'S)-Pyrosaccharopine 91370781.946494 110720102.393432 161403354.920624 119539951.970908 56962611.399071 78603118.772113 122348742.003611 104681022.578376 122365368.217669 148694723.850799 49586224.536836 18711927.242661 65417955.498806 79630727.955814 109148279.100502 116020013.672172 170628931.974730 89183357.353461 29495828.849304 43757597.146208 51416666.674582 1-methyl-4-(6-methylhept-5-en-2-yl)-2,3-dioxabicyclo[2.2.2]oct-5-ene 2805145.434 10059106.898923 8463247.884 8351675.751 1319896.602 7301819.507 5078232.524 5078285.508 5192034.535 5873045.936 5075758.818 4059666.119 10833248.843331 8452791.385 13832408.319619 21741417.268520 6808075.043 6618639.524 8131307.96 3448944.046 3819381.984 Glucosamine-1P 167328749.217778 1122686747.384270 1215955653.489300 383081609.224424 237930319.238979 283376966.403705 775245804.182867 775238317.592898 782382784.173495 587996290.642920 333939981.437743 400502969.451371 798863726.760850 1174422289.337560 924646318.309886 1247249398.714580 1059590552.345020 673451876.517033 627929733.769462 880442826.806809 241135048.887968 Gly Pro Ser 13941643.954077 10888384.185079 16959013.313088 11332801.758429 11384290.573790 19754518.967834 24657877.179060 24659303.861521 24313719.105117 23086877.778933 31828746.251665 22441512.893555 27541865.117007 84907930.890199 67955632.358594 21983133.904545 9345494.718 10498668.797083 14096664.934385 13794691.176559 11298654.971410 4-Methylpentanoylcarnitine 3831033.567 2340075.842 4009385.494 1141485.892 786161.8249 10595376.058339 3043170.006 3364036.934 3031427.335 2135952.536 2166946.126 5305802.342 2045812.571 2555822.25 11207404.439575 3864010.43 721810.8522 751608.6693 1998438.36 2112339.351 4673144.915 Lysylisoleucine 13826632.181321 88785664.408826 45911766.076191 3802958.974 5978367.371 6795421.02 26558423.934954 35770873.772946 35744112.682068 7664046.845 9952666.128 9632075.832 7238038.841 76880095.039904 72735114.840404 61150444.585291 44830472.757382 41244676.256125 18682955.295016 5502392.696 4015573.745 1-(hydroxyamino)pentadecan-2-ol 4917112.687 4786632.309 2298504.588 2330235.499 8322962.404 7310021.282 4369948.363 4369755.873 4399064.602 2846014.696 2819675.395 7560625.479 1726346.239 49131713.523004 1936544.336 638596.9236 37165746.615371 8445309.28 3141369.084 1951754.681 7392904.799 Pesticide3_Pirimicarb_C11H18N4O2_2-(Dimethylamino)-5,6-dimethyl-4-pyrimidinyl dimethylcarbamate 3567546.383 6387418.26 7187768.147 6926546.856 2566847.358 3642085.22 6733939.823 6652056.142 6734110.333 10812150.627071 6191302.82 4874710.134 5969559.254 8182381.065 11895156.047379 11998333.334497 3918833.497 4634269.38 8701428.801 7507738.63 3365343.62 gamma-Glutamylisoleucine 14245865.544587 91629312.708616 70714363.517810 1030097.709 16725063.978287 21620483.327318 55001185.241643 56114641.986150 54998375.340094 19714626.824189 22157971.292976 18415353.338548 17646929.316365 75675855.347163 54585187.554453 298315889.046427 83135054.972147 22666689.810108 17104690.858510 19857480.685710 11929828.320665 Leu-Glu 4594071.445 95830709.188417 79859565.975636 57705883.036555 84303485.013682 54352550.355645 83714773.724786 83506514.898078 83488606.432728 114447172.684406 55408468.874658 115713018.556185 60237078.402167 105734547.804994 105100009.980706 108306936.727269 93708305.062478 81318997.080219 66230606.374300 69668774.506986 49214513.174784 Glu Leu 1561721.389 8508412.369 17686777.325890 1011504.82 5788011.175 18821773.810564 7110950.398 7115225.583 6644501.503 9536243.149 0 4895845.787 33690826.846623 19070889.258096 14553164.487691 21048941.539319 16259428.178634 7535918.197 5087931.611 11229084.954624 7069517.782 Cyclo(Leu-Phe) 0 10594384.096734 18128120.857197 104493.5212 842884.2506 349552.3483 6305966.276 6307317.733 6174234.16 5824133.235 1960046.302 3441342.244 385864.3277 19903803.350359 16097854.645749 3944008.358 2465612.67 15734015.837238 2253508.926 948075.0836 276971.6853 5-(1-oxopropan-2-yl)isolongifol-5-ene 8051707.065 13744611.900130 32955443.847900 10770110.090748 3776296.896 5693639.84 30384781.359569 30705487.260572 30937005.844001 61146882.466080 113301553.987746 22997028.647400 70076533.294240 51343126.901955 61417146.286179 9223291.807 12686051.284344 10357533.071150 29039398.071401 18014801.087753 4135453.406 Gonal 4714941.119 12641778.689552 15963281.427844 5368287.924 2572328.989 1050761.985 14080708.399476 14605470.833275 14578779.478252 21959486.573926 30435803.028339 15233950.981720 26877498.773197 34465265.236716 18058154.820397 9284478.995 12769347.222639 13134731.000868 17815825.576380 12819942.655415 3422531.244 4,5-(methanoxyethano)isolongifol-4-ene 0 7609294.784 1125527.75 5939060.486 10011578.655965 4920878.615 6004287.172 7317933.292 7314443.4 2001407.485 1144818.109 11075039.233883 447073.4886 14391648.031462 17685338.943232 12280514.993441 11593534.912903 8617155.841 6864076.304 5123141.716 278482.7365 3-ethyl-4-hydroxy-5,7-dimethylhydroquinolin-2-one 11508434.097953 14085237.923827 21798790.026908 10580764.596564 20372885.901917 18173224.499184 17547335.229136 17613135.814676 17613143.418841 18643241.642306 10052618.774471 15376708.348591 21072195.246878 33810262.420999 34981618.889866 18564072.715731 17967979.375798 30946618.983458 22172850.783774 17741744.248705 18039267.218451 Imazapyr 11301080.348872 17897749.793314 31840417.931647 19979007.051496 6387617.529 11101840.900760 24075872.232613 24290628.720633 24078934.179408 30168206.328345 26294547.031240 20745445.457801 29905321.704560 25625270.854613 37533518.509748 34670623.763422 21207452.818473 15987268.693744 33896416.100303 24346895.640468 15996381.629225 Lotaustralin 186859335.910178 232262911.564620 266604216.698066 114356683.742071 81829195.083607 73610855.605803 214652361.483795 214649485.399988 213552984.342162 195340382.373878 182036746.399565 123355728.826417 228166108.049182 324421235.732066 319495228.714978 294760137.070723 235087349.810797 218703685.515852 199981170.412600 286185480.949408 154827937.917395 (+)-Marmasmic acid 17167442.921721 15089474.514953 18395822.344970 18038655.392794 6084741.405 5593709.507 14008264.292157 14008241.150089 13872811.481749 11278346.812160 11618940.659648 10571180.516700 12370682.744736 8749655.828 14136065.045179 16079835.427777 11921001.768060 9798046.81 21553972.989217 20624266.421276 11666959.653079 Phenylalanylproline 165600946.364302 234173910.415329 274791122.857734 140627390.563735 143228773.352769 248270751.811378 225045327.630552 226402001.111958 226401708.726039 194075576.144103 202934002.489663 261052614.972844 194546481.484648 348036568.719000 390510334.747722 161797883.203527 220512315.200582 210369116.823075 168049923.557517 305058490.595496 163621859.922812 Farnesyl acetone 7159122.829 117937023.672093 30144897.826027 7864877.369 345627142.524354 121019626.757335 137569965.249502 138597607.420970 149251431.035557 36278647.574672 28563434.445550 235297890.272120 29748118.215193 305081534.062964 561110868.747511 205517799.820704 287104013.159345 166692032.728382 255901948.546370 40320515.617186 65001657.660686 2-(5,8-Tetradecadienyl)cyclobutanone 2484016.073 21173293.823761 8303277.357 2831324.81 45740923.208038 20073299.314470 22663079.869690 22980223.109770 24015388.248518 6941755.733 6320178.982 29075851.978522 7350044.748 100125534.088535 19599754.176414 40471493.637736 64425202.168017 23777632.911876 63872475.921029 9606396.869 13237000.174462 6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol 1744715.506 4569825.652 12198192.046054 9357827.815 1101556.806 3287811.277 8086775.558 7959624.187 7911837.036 7397803.041 4924359.559 947250.334 3645294.801 8926620.719 13707729.650050 15972278.711378 4121888.392 2500183.976 16107621.492476 7869653.596 3779754.778 (2S,6R,7S,8S)-2-allyl-7-(but-3-en-1-yl)-1-azaspiro[5.5]undecan-8-ol 13575956.052846 14083232.933919 18671177.792238 12957800.227809 12865327.760538 17802878.981473 18153098.614980 18152326.766864 18031405.692433 23441331.062712 11910853.912054 36425831.774690 10929084.803368 28038224.154297 15998191.165540 21504449.095743 15401945.280439 35361772.074836 13050250.741765 9994961.344 39536799.052631 Thiamine cation 62138063.836896 194530376.870822 222446333.655985 276758482.187086 117916079.002808 51147019.662573 156004380.573886 156004965.109973 156781924.621683 213797445.465280 988951540.818568 936199917.911611 119070073.751248 325505412.879219 998789152.713708 840276468.038606 168723334.093136 53549055.628946 76692749.408278 88370776.732351 2492748.122 Seritranolides C 20528804.539614 20015076.972602 26474431.757416 21849498.378046 6238745.867 7458335.187 16815969.865959 18368920.866287 18348843.414732 23079914.882903 20494266.194723 17241218.951296 15347123.065529 11855984.380767 31194073.399797 5871783.121 7362852.169 4881588.968 10852565.776203 20913598.316410 15069599.904063 N-Valylphenylalanine 22744432.889732 57603324.520771 48374568.047122 20770256.086457 41554993.708884 62532815.035676 61901140.973167 52638856.102818 61884895.385582 25998715.491021 71211571.794364 33986913.833750 23435652.081374 53687514.182564 48147718.216027 63511939.985867 50955126.934200 47890770.072098 44931348.904559 25885565.403207 43092398.644850 9-Octadecenamide, (Z)- 18587281.756862 77340773.081578 75183601.506410 21678694.533633 196643131.379198 94442446.251243 90622178.091937 90828509.174629 93058991.149637 37872126.589702 23358521.099289 29378410.973911 48551485.977917 308080374.129481 109668645.525611 285290166.769004 250853327.925341 63122155.208700 159727358.407393 45923835.465347 16229959.695030 Anisomycin 4006978.97 9196663.788 13727707.063560 10216061.252622 2870528.977 4328597.503 9981543.497 10196539.066170 9984770.903 9965376.331 11363352.053767 7991334.533 8631626.729 11241908.486644 23063734.331283 18154098.251018 10897135.769961 7542677.379 14741539.648979 10071244.882585 4869623.054 (3aS,5R,5aS,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione 7974325.694 4709477.336 2297239.18 3266437.024 1972205.241 1857851.098 2001955.006 2114534.156 2115022.044 21766251.916242 1559395.972 28682568.357383 22027695.558583 2024217.882 47719422.288121 9534546.392 2839891.227 1008883.908 16302078.195864 42467401.796073 3988546.594 N-(4-Aminobenzoyl)-L-glutamic acid 1491727.282 2653596.409 6135604.763 4362031.605 3093792.804 3931378.477 3844256.246 3832068.442 3824364.564 5344308.011 5093108.047 2269251.627 2190152.058 4763947.85 7533147.554 4150216.738 4655458.592 2295883.522 6951562.692 5545631.226 1901103.532 5'-Amino-5'-deoxyadenosine 19198724.247006 18645817.526524 7348506.055 4602818.411 1081410.657 1990405.519 19077811.909134 18987706.537636 18987668.040821 37567554.709695 38763651.776684 35235461.940660 39594987.169641 25476875.428150 18761610.522456 7417984.435 16460201.109298 16241074.120406 27905459.076077 17842205.676280 15755029.476160 Phenylalanylthreonine 28092894.145295 23192415.035504 13662234.013955 47200668.038764 12505762.420542 7276439.964 26961328.607883 27148065.497754 27146894.796727 25727859.807482 26621524.920221 19111451.948278 28748957.380166 30248883.742564 11361325.870056 46707377.969773 28462981.593704 16792913.680041 63475562.209997 34017784.853143 19468412.504928 Enterodiol 10369518.562987 3784793.718 5488453.105 1173387.789 13159939.761588 8630374.829 14019074.031981 13977573.892292 15972480.227208 1664471.876 2614724.054 961077.361 1498656.43 1115528.322 1705250.801 24640380.176374 14636332.046477 12794024.941290 24624606.640963 13706137.125040 8638899.405 NCGC00380735-01_C15H22O4_Naphtho[2,3-b]furan-2(4H)-one, 4a,5,6,7,8,8a,9,9a-octahydro-9,9a-dihydroxy-3,4a,5-trimethyl-, (4aR,5S)- 14517247.413473 165733691.976724 179412012.848991 91156065.605854 9077397.309 6217849.878 154728072.323831 156559053.997655 154519701.068373 122231644.348150 125344979.212989 119022851.283645 168687260.733936 195019967.018269 150780711.734183 277615173.544289 141769956.234572 135710725.103391 267800756.837483 166927736.285534 60510675.123289 Panaxynol 52968629.396039 4324491.883 4116422.625 183733288.013344 17799833.090554 25960549.961869 27509057.213782 27846922.358945 27503460.975772 11772939.457877 20524447.642646 14489106.144578 13199785.575923 60029070.942135 112244493.615948 39176239.738264 23942491.766314 19495971.844846 9833056.689 14727209.955091 6137156.54 Tributyl Phosphate 3365591.846 3387680.774 10052664.454276 3852793.633 3871737.142 1373085.039 3858915.851 3380184.685 3692004.021 9128825.023 5589094.272 2560110.032 5803529.023 10003944.130547 7309474.411 18304843.377281 3531207.887 4836310.399 6391966.961 3626339.257 2477122.344 Tetranor 12-HETE 13547711.377787 72185091.341446 62889591.998310 31532644.471579 7351859.093 8359866.986 54364394.804125 54367236.336388 55609866.752650 44085036.215105 20258846.452741 31077423.563651 76320678.471143 109295733.046519 88387551.868489 96179455.944650 77496297.331459 40179005.145928 61742971.821883 34815053.197751 16379060.459698 Adenosine 30555145.592564 1154250.254 34763419.927802 7329569.119 10977557.695284 200938.0083 13500664.033678 15800367.954151 6875717.547 21431381.799437 10640540.849353 1485956.559 9387979.284 2171559.876 986988.8168 4216889.184 6303854.274 11322312.246196 18329910.011295 30357756.813263 8475650.15 2-Deoxyguanosine 44274209.324451 401800803.984980 435926930.741921 171253471.240444 37832044.022154 73387345.001295 438296496.668379 439738175.603261 437197854.981411 385191723.382567 277011009.197465 192804359.093463 281158717.888923 833622158.771385 846240906.133760 901672317.922466 476384216.750711 566021498.198323 339674857.325827 386609447.921289 115395491.873890 4-Piperidinemethanol, a,a-diphenyl- 660312.04 1550579.217 2060269.226 2196072.37 290414.1873 891708.5022 4331721.468 4297745.777 4331312.393 9336241.223 8371314.622 6162334.805 9249648.076 8088567.744 16407883.173504 2916338.519 5140265.015 1842100.429 2807154.954 1681723.694 642921.3968 Cimetidine sulfoxide 7047125.864 15675067.833915 29248713.072223 18591907.607544 2330967.873 0 13538616.109147 13545115.690518 13736202.073033 22105179.091500 13005111.319599 16029257.135225 24218943.867501 24642367.572772 15971225.247471 6690093.163 11935465.380341 8883135.687 16078101.726421 3839368.743 6897509.127 Prostaglandin lactone-diol 35556000.661209 33803665.322803 49625172.179754 47117500.279441 19790656.795016 30609480.894046 48355590.058873 47820048.834761 47810178.735283 60714632.202879 57261533.821320 36369788.860709 58852941.700573 47251727.103084 70371339.412807 51990752.586664 46742339.556940 30843834.549796 54243559.917952 44815880.071725 43381120.791507 [4]-Gingerdiol 246834462.618874 43772053.297211 90888811.985706 305543023.742845 148176785.948939 237380894.068658 182363599.196714 184126739.551396 184128200.781634 337944057.564465 391023441.976264 184332821.743572 248895708.762350 78965251.197788 355174017.969001 37111248.112556 66675809.671996 41954284.277880 93724991.492437 182952503.172084 192507774.467410 11-hydroxyhexadeca-6,12-dienoic acid 9977091.78 9737899.438 27456570.800185 21805381.780580 8383182.036 10262076.244982 19953836.405820 19719991.833217 19942505.497312 29199488.850402 23572215.163404 12725559.672404 33998581.285312 16092106.513478 44228112.573084 11197655.154742 8702983.652 11311911.423239 18579962.727084 12028642.899210 10214724.343036 Nefopam N-oxide 2102781.1 5482768.098 3104297.292 7791230.238 4100159.518 896154.7543 4636343.785 4801769.812 4802651.025 3834547.573 12080985.305760 4461462.995 5815780.617 3065383.301 6488301.262 7791682.42 1928899.331 2366939.058 14536575.600038 7984286.899 7935232.045 Capsiamide 2175231.007 10165843.693733 5544414.576 1457530.864 22135877.928029 27107188.370906 13240297.326341 13274799.085636 13784952.273871 6391305.259 2555125.037 17863097.516544 2768626.08 39449381.084546 14749894.550232 37154808.659202 22954958.779118 21070890.041087 16242979.256647 4972486.789 10212947.850706 1-Octadecanamine 34763604.203495 223734389.942470 58760728.237741 16775596.464341 496769372.590254 611992939.256660 202490639.862355 168044907.921007 202981087.738325 103995733.457819 60774104.733141 246517119.016804 29890653.312143 628465155.950012 252558761.525205 675450426.784077 422998836.169669 450475562.459765 202440674.792745 53415865.893071 202641307.128219 Genistein 33370847.358082 7809133.621 17121814.801258 34334423.515282 30378036.348250 6397636.246 19515828.448075 19516762.394935 19155773.123644 15550238.990218 25696996.320117 16702025.217239 32204898.905046 17473361.394757 35351829.730966 4452023.109 14915752.242239 12539259.491929 3124492.298 32293385.599775 17312284.994484 Demethyltexasin 14045020.968325 4816789.858 3607206.441 3948963.121 26955109.955463 10252398.446222 7646471.136 7651732.473 7838474.09 1179677.236 4509289.919 2757840.29 6217732.81 0 2185154.82 922834.102 2413219.939 4649197.327 8263156.43 26238522.230124 12266371.279405 2-[3-Carboxy-3-(methylammonio)propyl]-L-histidine 7381641.744 9630981.754 10069999.566417 49282685.327254 2361751.458 1697535.79 6178108.921 6177630.865 6650007.202 2381764.842 3190809.635 5982906.781 5091296.892 15245347.877300 21059249.332886 10922187.849230 5279362.714 3505899.238 6672280.931 5116746.44 7660599.029 3-Oxohexadecanoic acid 3919974.27 6782488.683 5846542.45 4477229.064 3936024.516 5919292.628 7482823.363 7482681.914 7641306.583 7401585.118 6493650.856 7289005.392 10120589.468933 9219917.494 12211017.855135 12255718.841897 7059216.367 6526309.474 5439007.604 4512155.6 4352132.484 (8Z)-10-hydroxyhexadec-8-enoic acid 23570473.387736 23021465.518583 42218354.294427 21174416.149861 11801669.486111 4330241.456 27704226.206858 27771972.444908 27790851.922928 53295857.517479 45747592.652152 22555651.778922 47638896.129662 29926180.550053 54179011.119340 11086678.001183 13606883.469889 15693565.454443 30163053.630526 23030849.842279 7249693.499 (R)-Higenamine 1185496.318 288780.9577 0 0 129146.125 0 3580248.958 3579733.071 3727723.871 7339723.391 11983830.007877 8298734 6734584.935 12893763.089158 13388501.037707 526038.2557 1815537.666 5822211.559 2765294.139 387836.814 1483810.963 (±)-Tembamide 11413810.332796 12231622.692082 9056766.333 8883935.274 7124783.99 3955286.467 10256731.573201 9820474.746 9393596.799 13092815.801861 6510785.552 9748058.305 8046420.772 8800781.042 8751874.217 13495410.376894 13481833.271404 17284626.572994 6060936.948 7345841.38 30813989.716492 Pro Gly Val 19698258.289082 16853088.121989 22975561.474520 17112735.506348 10398632.892429 3134803.444 22587082.587167 21418495.511099 21452420.555513 12787520.112779 21033535.489271 19241885.619562 15032650.703090 32783017.355988 40607410.569524 18587800.963687 11894163.110106 9458596.566 19293596.817868 15732694.506690 6795590.154 Hept-3-enoylcarnitine 10231107.464712 9161223.874 13753953.995436 6826574.629 7717211.258 12093963.263355 10300304.409970 10301515.682668 10565126.284203 13015548.475172 7562593.968 22155783.374621 6781481.792 14530518.232389 10254216.442081 5819371.38 7824015.328 16231467.164669 9080190.695 6043839.478 18635059.073792 C16 Sphingosine 146698227.543208 215869693.132856 122738471.415212 197520908.546825 370288347.738277 408842749.435721 251862446.785574 253528620.012271 253525892.856543 172047243.051127 200810104.882414 254183372.991224 92646418.586952 359332221.364739 276931798.874140 344729014.025172 319808431.552097 368171927.394384 217540053.487047 158771440.803577 201634886.855769 PRI_273.1234_9.3 10248621.836634 9785905.566 30935353.642193 32393752.594086 21942592.862034 17169292.635255 21226331.051592 21384866.890339 21209282.436075 20381845.178823 23801898.335845 18069637.219161 25392592.955922 16268196.749373 46153687.621549 12824158.004459 13060089.306668 7619798.647 24074803.549030 26093771.722147 13316921.337932 NCGC00091907-03_C15H22O3_(2E)-3-[(1R,4S,7R,7aR)-1-Hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylacrylic acid 35428758.108726 2006015.345 101586642.788591 21000281.425860 42841600.290199 28259138.790111 46914083.574976 47628520.872354 47629570.104710 41365862.045579 4228682.495 5361015.614 44125813.478354 61575204.206923 64283861.940335 51967953.411035 124531087.519806 71055718.155640 17485333.112016 18608552.564398 66568132.812343 Norambreinolide 17460040.437609 28407662.613577 55014685.410385 35125348.039794 9282858.868 14983348.389948 37139995.865843 36569556.826256 36569467.713303 41845297.074266 41067278.144038 27590113.927850 40017888.389614 35520925.856772 59934168.337016 54740296.070503 30218816.670084 24820133.690432 52206538.345740 43827180.623961 20286325.867229 L-Thyronine 13058315.749253 15091744.411021 17790371.683693 11001069.595239 3627338.573 1862246.75 16226127.751580 16226239.136855 16163653.836156 19417394.370088 16702752.427092 10503703.918089 22240368.195199 17319992.947125 22534504.606833 30903803.474390 12074968.322405 13550165.831448 28983152.842815 23374014.855059 7484865.012 Heptanoylcarnitine 8270722.799 12670509.730686 25033616.590552 21056955.237489 2605819.813 6045088.985 24852574.128926 24718892.872095 24720160.699448 36453834.876535 36137607.644893 24535852.151131 36002134.317075 31835751.140193 48868183.558516 38812819.709146 21966272.986053 17236888.317026 29679476.721697 20436629.629878 11477733.956187 sphingosin C16 (Artifact)-emf 3644884121.171100 5756408844.583900 2391887974.776050 3025518823.004850 9809307454.338341 9234083584.800180 5826514274.095390 5826502852.501490 5851187834.706490 3159031811.169160 3251301471.207190 7416106296.474380 1862131351.784150 11548918323.227699 4056835004.031530 10260110937.822800 9189709349.362329 10715645434.584200 4684200870.840530 2658289961.819610 6482670285.425370 IAA-Val 1260391.171 1291456.055 2126451.079 973009.1697 768940.8081 1476055.64 3169549.394 3013973.877 3854566.594 2453402.005 1188379.525 1718412.425 1998472.051 22067573.837194 26376149.462875 1806435.066 1004625.328 919626.41 1579770.374 3096071.449 1622631.727 NCGC00386020-01_C18H28O3_8-{(1S,5R)-4-Oxo-5-[(2Z)-2-penten-1-yl]-2-cyclopenten-1-yl}octanoic acid 17432434.645556 32801026.486942 44580556.355527 35289832.496550 5357611.712 9435161.446 36427629.798328 36534458.885049 37664851.999348 53954052.997875 44552665.888040 31990776.396851 54235390.932595 28629276.691237 54026820.171801 54447065.008954 29124206.785214 28030909.431726 43692264.133628 38716275.243759 19836379.048247 9-OxoOTrE 19224807.289667 44271886.824337 42372861.251093 29685215.566295 48059594.951813 41154999.364078 45827325.003165 43984803.941828 43889576.273877 102701668.002289 27990780.981425 43811376.934591 30113192.812422 35488064.204117 40757752.389752 44118527.611205 36780274.813893 27999976.555643 81717689.162808 45812178.939772 24482995.186632 1-Phenyl-1,3-dodecanedione 11768079.679422 13754131.108855 25942825.604682 25104388.022481 16051026.619787 12094603.666649 29857105.060920 29143946.656145 29857455.845429 35184528.986688 28691650.208446 26990672.215655 32256863.101400 32664511.552451 43980584.628357 26416993.370566 16018601.107715 31108021.833143 33343877.717294 27502133.923009 13628434.873372 NCGC00385795-01_C18H28O3_2H-Pyran-2-one, tetrahydro-4-hydroxy-6-[2-(1,2,4a,5,6,7,8,8a-octahydro-2-methyl-1-naphthalenyl)ethyl]- 18675572.301934 32338326.980544 51962463.573393 41521531.930351 14673981.024031 19930398.972949 38282184.671146 37129806.933972 38293529.272455 54751964.469755 55226026.246262 37336900.090465 52544249.832339 36634775.900564 62294608.324488 33738084.063998 23915354.495672 24958664.776281 45732260.707372 52551533.706792 20664490.139100 Flufenacet ESA 7324659.388 67947737.435554 21311438.204779 6472019.127 4029385.439 5022884.537 18868742.674438 19734152.048128 18842013.644650 13339913.438545 12016874.813135 8153405.711 11242371.354332 82781505.635442 90326414.465205 55957557.506563 8234421.675 25062714.149453 26746637.403485 13464783.827583 6305411.196 Glutaryl-carnitine; AIF; CE00; CorrDec 132885980.598732 79418382.172417 85856458.521246 68309191.524147 2084933.995 6016424.282 172645097.943492 189691114.385589 189523171.063399 218595608.582604 122203146.985295 54522432.002157 226945225.764153 90713372.988448 77547712.171162 107966272.397548 34021485.239739 183760609.073394 116431155.781417 159246103.830052 82349372.532630 N-Fructosyl isoleucine 330584583.945430 1649290310.332410 1861722824.443240 388436548.102367 516442204.582468 445758470.636576 453504451.749328 453427085.781449 463842925.323547 399292076.721512 887812864.635137 724387592.825789 488818302.198861 785170854.080371 812819984.669451 663352282.161977 1468201960.031280 1220673836.262680 445994757.756040 654381965.897574 244266229.618592 Taglutimida 20161688.945050 5987776.812 47710894.684254 31450161.815288 10530443.261509 28452845.188953 29488750.931912 29483266.579454 30856377.805795 43201337.995331 53915083.744699 30040044.644749 31287481.786492 7782636.597 64546820.981201 30093342.382897 14080696.194173 14013866.037169 39061917.119539 34533871.490119 11816620.061918 9,12-Octadecadiynoic Acid 14097080.101882 211833900.270801 108962427.217208 41177485.697002 5415385.715 4059121.739 99934012.699287 99933103.014684 100942943.744338 85929825.235688 46802533.832240 32537590.995815 97892726.525844 217659353.107683 197101125.570808 321387217.895883 184150974.880414 61485621.044537 56372463.405270 40347409.788852 17822512.925287 12-Oxodihydrophytodienoic acid 24732398.261292 84727421.358647 97824551.134183 64757515.912131 30203403.904720 23607118.999417 90353267.111679 90348567.432299 91830631.384974 113041171.857910 83025695.138906 74334851.591347 83445895.199459 93560540.057425 121284871.829233 122995939.350716 82099166.725969 37080426.077440 68254910.928392 65723994.951897 27700571.280900 Octadeca-6,9,12,15-tetraenoic acid 15496658.891889 41568772.649028 39458760.172985 32908432.916771 12568304.793674 13474500.237635 47229808.883728 6014517.858 49775650.540964 67757453.268746 38850279.448921 50912717.868225 37364865.164895 104238593.917802 144674576.525424 45962086.247924 32604162.436402 35000155.522361 71583265.763991 42991539.906069 11115338.712440 13(S)-HOTrE 29153182.146206 131352878.139618 111667472.529278 65894745.460485 21915049.010657 32727144.645889 116640404.991799 98748366.137566 116348714.158702 99183039.770809 100062985.959714 78574312.402796 101965450.317392 166355247.393489 167251657.520936 215487866.978750 106562231.079541 64960000.815920 97715966.779649 77300761.304571 44392905.134834 17beta-hydroxy-5beta-estran-3-one 70606803.639597 149653236.737877 164804029.692447 125196782.964726 28524130.289036 24907887.178548 198835718.948938 179690347.026538 198617962.454279 254594405.190206 255805950.084938 220392243.013065 444030582.814654 259957018.459066 253067218.193448 149795311.626703 111894499.319641 82977227.890652 144757571.413418 220184180.380496 77058944.066973 Stearidonic acid 1657785.129 6933714.067 3729942.721 2436451.362 4086002.998 3052812.302 5927436.858 5937815.908 6439333.156 3557272.321 3097200.432 3838457.644 4141508.16 15134916.939306 5497815.893 22556623.939283 15453174.703195 5108664.808 6528342.598 3827723.102 2600529.511 9(S)-HOTrE 5635263.396 9713688.422 8269849.257 9021823.65 7143169.827 7033998.65 10506679.016873 9890534.591 11166376.725463 13949164.212066 11306489.273584 10380610.456804 13554334.599832 25074379.065503 14878566.680978 16101005.402694 32911987.292017 9386031.858 11421457.024386 11094235.180311 6384237.775 4,8,12,15-Octadecatetraenoic acid 40406832.926894 44544640.522753 65909325.973774 53463707.348939 16816668.698950 12066888.757569 55171929.026138 55196234.927638 55937967.757427 99527312.297801 95811879.246562 73720309.067878 107763620.067456 64204144.609006 91352494.249139 35200496.860153 34769955.036352 47179755.813489 57892777.679902 81482355.520618 45633593.122430 2-Ethylhexyl 4-(dimethylamino)benzoate 2017324.977 4749960.749 8332278.302 6602123.852 1759030.735 3345726.077 7771836.979 7770891.461 7426875.055 8615441.662 10205022.138080 6303520.076 9430024.824 9793698.062 19410356.122774 12650509.126278 2868643.164 2545047.706 10854560.111909 7359918.135 2860460.001 (2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol 2782610.071 4584579.032 8973891.879 12259219.647084 4200969.212 7051774.132 20152199.286431 20144953.996082 19599043.788161 12499217.886932 18447355.507722 10004756.556192 13958041.383996 47066101.098733 50913157.689369 15516366.005550 6305380.389 5308980.309 20684775.678662 38753055.240314 12904388.858447 Terbucarb 7296085.472 14659306.829288 27135125.066241 21474563.082618 4833339.332 9301383.188 2201430.229 11817392.541813 11795271.969343 9914355.818 12544149.314288 4960667.576 9461779.606 10369336.944354 21316620.432484 33612797.944114 11540720.909466 8667574.394 29808882.012351 21947061.385666 9093294.004 Tyr-Pro 101552727.074623 102421129.579538 104885530.859783 88277667.270667 49141847.803013 77571314.545030 95984066.917832 95984021.740304 96499339.327287 82168353.519864 122504535.030878 114726846.036519 81396816.806788 119726384.092749 164558091.366001 64070798.581731 86410264.133679 67741857.702783 57814932.491404 150028024.681726 60237450.202675 Monooctyl phthalate 16827388.831845 18059855.473703 19671764.638280 16552478.411975 19789575.399965 19915711.733965 27900063.377428 25526797.991101 25351553.101017 15811555.412548 43449105.610495 17223478.841005 30612573.760940 20540460.339660 19344564.778816 16572159.071287 16942188.226058 18667091.859714 20504624.052104 15252660.897329 22140618.187572 Dibutyl phthalate 19762089.846531 23013873.192640 19605225.337272 16936080.862683 25575684.762465 26107320.763649 31904096.743131 36735241.434895 31893690.313530 16302868.750427 33117326.808967 19471643.272513 28313119.185854 69613058.231745 27147673.372846 22664712.129171 22155497.400632 24903458.143236 24891791.887372 17698220.350162 29221829.570901 Mono-ethylhexylphthalate 20745613.561837 16864251.530704 16265076.142398 16381120.451205 15144800.815837 16943502.935671 18090029.354489 20886817.322739 18213030.484781 16387045.841207 11330830.799682 23278834.812369 18983111.956596 17510056.791772 18203092.813423 16478111.110447 18631004.997257 17748011.469370 17038401.648427 18665994.169725 17210105.954843 Mono(1-ethylhexyl) phthalate 17534287.264996 21547826.960002 14713424.185198 21140335.774243 19524379.914763 22408193.199287 24106900.850302 25149362.762921 24089250.858190 23592731.649448 12398992.142778 24817322.797513 23877171.464198 10306717.711514 20883087.363992 10407365.368300 21916175.685433 7826897.592 21926217.157860 21810964.891693 21569904.025112 Leucylphenylalanine 22669191.227796 86583190.989695 71005840.565957 24221086.102649 26795959.588128 23646096.747024 48348200.253848 48269901.349133 48163358.967214 35237493.051038 29872831.815793 21759904.802347 25601209.174596 158274835.347892 108602039.736836 108296547.941967 72034681.420634 26060079.376171 10468540.803661 21275880.661670 22765060.741002 Ile Phe 13734715.367673 33498873.082797 26541372.052957 11307764.306725 33827468.711654 28575715.095148 25971136.330059 35259895.687061 25881991.016199 18105054.916143 21116452.911644 11929695.120144 17782062.436483 31859142.196287 46977634.170748 34701631.400794 26414786.105338 17377350.922910 8291633.227 14497909.851741 9255406.471 estrane-3alpha,17alpha-diol 66825354.941359 98002078.354896 174702032.175125 18003567.519136 60576197.382939 54011662.176593 73253487.905633 73156320.807728 49970981.604863 123453825.441151 111509083.461307 68267750.364701 128555947.141842 135213300.984791 160710157.027704 122195135.182087 86917337.042335 68835987.950386 150307289.299789 153080215.909029 70743210.869746 Calendic acid 24648502.455978 29927972.218807 44719543.378724 27057640.049962 24666401.753974 25023832.034749 31529460.040918 31530580.655289 31710650.557570 43576901.937707 39058158.791532 29179468.591439 38453334.247100 36529037.235905 58538715.023758 28096138.508726 12018880.462603 27215790.340801 33015620.987815 26853812.019483 23466407.501055 12,13-EpOME 86964740.891691 135606217.222314 110545737.054635 154694797.627877 15607950.429596 57228360.691603 166435441.278286 197014209.466406 167928428.550317 223806736.360740 244360990.511466 223119720.899433 254876855.294327 258015460.298777 268030420.098453 249629797.408899 112756777.968403 146133092.447804 228607520.404653 192132371.763877 101772977.803668 9R,10S-EpOME 175734436.505231 225170884.328584 272483919.454700 373790740.993578 99587225.653068 55296013.034555 322467818.878022 322517010.216436 326547560.866375 671211378.033276 639862147.341534 423632341.857080 723719086.310305 607251673.870052 481369641.054976 266471209.511767 211876278.752153 347024296.296572 371054863.792001 391761992.545131 195840444.451729 Fructosylvaline 106212526.285293 78065484.112327 85360290.700075 75300587.395329 4423229.754 4616670.488 44796203.732383 72455460.179708 72262791.068541 69627527.692324 38392239.649226 85169155.324485 10466882.537751 82052496.214225 147752756.115629 122041629.578535 65862226.428326 63565425.780579 3014857.037 126484483.228543 49855854.709311 N-(1-Deoxy-1-fructosyl)valine 2002558677.967170 647570129.800736 810206407.449651 2007227839.987990 357397828.982819 476732914.968477 1052212008.867600 1047512629.672960 1059021156.397130 974799808.246928 1146118364.920690 1040328298.752490 1186892515.591920 833006016.522064 1396786404.376500 814634391.381482 704027541.816106 581074172.456995 613321175.947103 1231588367.945030 592530417.399428 Glyceryl 5-hydroxydecanoate 40286410.247212 79194303.500804 82129018.523325 70553959.705288 16112762.878274 34930533.485184 81103768.950761 82827201.972144 82818019.223598 76895194.591275 93374484.507614 52711993.300679 92905035.598639 87447360.814278 177724560.053276 138680838.059251 54576612.068426 41767475.110627 139654060.385051 126415123.638112 32935220.216868 Asparenyol 19652237.913447 31017996.301284 37304304.399333 29975576.949038 23799543.699835 28358051.314271 34828920.996946 35043869.483565 34828963.783556 38146970.961382 34987253.592081 29816021.646051 41186944.499661 36687189.384947 42773420.717499 39546941.509919 35501461.773217 26356705.793137 51033345.794388 34655299.431509 21693977.508290 4-(1,3-Dihydroxy-4,4,5,5-tetramethyl-imidazolidin-2-yl)benzoic acid 12116391.442128 9756771.139 49493586.256624 25774936.831570 4116584.311 9078365.355 9725417.882 12662191.252945 10151614.830668 5719015.618 27272201.854882 9000226.546 22080432.344237 4433545.832 13079901.750501 12955771.172947 6416574.638 5327361.485 22424630.096251 15269454.765108 3212275.186 9(Z),11(E)-Conjugated Linoleic Acid 1623665.62 3138035.708 1845542.222 3570907.651 2044875.895 1682381.324 2401709.301 2400463.437 2473439.493 7701945.844 5213091.931 4220155.094 6778667.575 2841631.51 5512853.045 4541646.619 3562029.465 3725333.243 3245946.044 4656356.403 1908306.718 Malvalic acid 4498402.937 12645262.048669 13778422.078134 5658574.703 7200209.768 3290083.653 9787082.001 9776110.547 11061282.148613 14997240.078933 11535997.731015 30602042.012645 10978077.962935 23027247.709353 15620154.048332 19742854.189171 21833223.622252 13833605.491001 14424768.800148 7708495.513 6977608.545 Mangiferic acid 26247800.159591 164280133.305929 297564282.328072 29621166.693603 48925347.266356 25882375.963165 190152236.159909 187449499.742058 190173021.775059 223933066.548533 86324211.575663 66311484.859018 147217319.939082 341923918.071732 523558551.473292 389520883.828575 254607600.409514 122712797.264466 229655332.508318 69002956.328395 19037772.489232 8,12-octadecadienoic acid 11911349.798698 67463339.204632 77156516.527151 15827021.929472 18399858.979298 11038739.828492 70622109.369216 72540360.558010 72496134.566526 72393078.456996 9339845.951 24768331.582721 66935282.151474 121258158.263904 214021866.109867 187381568.959736 85670392.051059 46218428.650616 118618817.945341 43933002.080378 12991904.980141 trans-11,cis-15-Octadecadienoic acid 2013777.095 16650332.933525 6300479.994 2290209.294 11286345.121247 7979007.435 13515204.501195 13618091.138380 14445259.732152 4557413.655 4619732.41 14650134.866508 4909229.958 119775904.469517 24052912.118896 63254625.948787 42035406.877743 11345649.729919 19281751.581565 5033705.862 4502392.725 Linoelaidic acid 2064818.589 17371776.274690 7693845.623 2726239.846 30809071.601772 16608038.117179 19420706.880626 17457772.523942 19436455.905315 5116661.233 5139684.982 10996681.013207 6206385.414 148862901.864403 24472314.908310 100111833.851340 98359143.971650 14262984.142895 20658409.005760 5263209.92 4839082.845 Octadecadienoate 4162187.018 17854230.362028 15972349.806004 7232771.567 36974514.863604 22144137.856545 26021840.328106 26048186.942602 26577065.432543 13066662.836680 12956052.421616 11418092.930495 25418648.520849 95568541.466790 67789004.358877 89951850.950847 59960756.849002 23650921.402711 31893282.591955 10605736.573830 15189970.325477 9(E),11(E)-Conjugated Linoleic Acid 183432698.043483 484678020.157363 446958388.307455 243422863.356687 115220076.829836 164817494.673326 802819112.693762 729862326.100079 826725167.221451 705694690.716743 1010420301.944050 397102324.334372 746634774.454096 2092894459.888710 1247209799.353440 1498759516.524220 694406113.755441 600358433.462175 853848186.030735 386856897.510224 195174482.278203 Cytidine 684355.5636 717042.2353 8825543.649 4416201.041 1862099.036 4725625.865 978717.3661 958321.3757 1477999.266 712681.5139 1221534.371 1319050.966 2035078.063 437419.2261 500350.0016 1038293.294 362363.1552 608745.7037 11633109.467058 1364969.423 850148.3222 1-Methyladenosine 3742825.539 30647500.698606 33621068.184865 6930154.204 2796597.441 2590902.876 18880392.069972 19168780.415128 18881500.088515 11737689.585682 9908448.072 8492173.305 17259035.307444 32786418.343932 37133080.365756 43911075.860326 23381324.860780 15141840.254623 13371133.052823 15211264.772007 4363226.904 Laurocapram 3179915.933 144866882.048660 45655820.114478 1839880.572 378003962.986217 379063449.951536 155038764.148558 158140403.516783 162771632.598391 64381644.991126 6480214.42 161246861.792099 9936460.699 1260496551.295160 134821215.477175 669381800.897850 482925306.946038 334041067.665252 125463061.053722 9559731.178 92956402.883769 Oleamide 989009.2606 11144400.409787 3233161.663 582604.2168 58798507.983663 67304741.420814 16998461.005577 16826330.271650 16997578.226902 3343241.608 2418568.39 690673.1286 3411771.435 55234997.922152 18265818.247781 55501934.767949 32165024.751659 14349830.694040 9419960.789 3920261.677 1056129.285 Hexaethylene glycol 52948872.999464 35092189.893913 37295643.271255 44694758.406616 55939245.817169 51471695.383642 39323043.322469 40416015.733431 39325011.144666 40596535.672145 37394143.581681 44900012.624748 39649111.371429 24257717.541830 22059302.217756 25415897.334026 43456685.103318 43705224.148843 42170895.681266 39341753.744531 53651638.569643 Palmitoleic Acid ethyl ester 66243136.398880 324371160.583370 274605331.128163 83756059.251438 824102604.184906 415005747.073358 410501516.366645 421738844.046261 422569225.218061 170779740.724897 100520095.401348 134481414.445411 213847705.222016 1296256780.165000 494745236.685977 1271699464.710370 1094461765.617280 286224284.159941 563586707.541769 206897974.118334 76749719.153639 Crotonoside 42498962.772866 135324784.883744 112115643.721550 63011891.225509 28017236.566255 61534225.498708 128350185.367165 126442059.432895 128353961.330230 215509818.506684 93616282.328051 102191594.645519 66494979.506607 238322908.440915 233673773.112977 118765641.189129 90607495.177544 123713674.495938 65914764.541308 173833969.678817 83899057.512940 Octadecanamide 6269100.5 47210961.971948 15525211.844587 5195209.195 71447237.372249 61070896.618989 35876501.724992 35946983.244954 38659693.384839 23141034.810174 7150859.576 38894217.905559 7509523.072 164537785.703005 36438393.886343 112131530.473078 85917439.030846 61037245.468717 33251660.730836 8462408.694 23835163.150976 C18(Plasm)-18:1 PC 3974116.473 23604359.696835 12684244.137111 2290986.768 38946851.090424 19036341.306832 15948279.117752 15866717.653051 18734018.773953 8414189.059 6799793.254 49898991.643888 4154121.103 54781663.867996 30808317.293961 104005178.230978 30901615.626461 21831934.933373 42521691.342271 5428005.148 15308124.036781 Cetrimonium 564607.3206 9675340.807 2671247.809 330483.5872 20066384.592834 24083316.566832 10431022.865766 10430315.964248 10270237.607686 4061656.228 1972259.913 11915506.238650 722493.5107 38129419.963156 10351973.906634 31347198.719758 19276190.033296 21467154.170989 7813708.842 1893478.716 9383287.7 Glycitein 168538790.675863 15286270.388892 12263369.433205 269367158.488124 170836461.554446 31547971.922694 93435946.081499 93446445.842668 94596280.664409 17476230.975346 206572440.330549 60491429.605127 76110189.827709 9948601.55 284163727.010433 5652778.534 3372687.67 7739858.379 59912962.364194 276064663.978330 53028003.050209 Xanthosine 5458556.546 130638252.214562 54342587.800283 20847138.041855 3529828.18 5482035.459 20419164.340652 20399458.394966 20807776.080719 8635267.084 8877975.788 7028217.933 8931884.396 25974750.760056 21716451.027968 18853309.430660 21776094.307868 13220891.109090 29182996.335332 12471539.878495 1923556.624 Oseltamivir acid 4941657.301 10525272.674661 13265557.608588 7186667.845 6163452.012 10961532.607655 5687692.985 5787511.48 5801802.598 4988341.997 1486036.547 1769283.536 2753277.526 13897591.887388 33304158.733519 2389104.909 10958651.329209 6935538.904 8363316.424 6965989.522 6326622.238 Koninginin A 7051427.384 31913559.929027 29885164.585166 12941379.992641 1661378.587 4908032.781 24885780.388372 24890333.389858 25834881.697646 19675189.205346 11404311.356904 15447456.017739 32323266.895894 42663812.243436 39392120.724615 45803733.209778 33352383.145749 19070220.886464 26823883.074487 19158282.707367 8692275.28 Gly Pro Ile 9269114.525 53689905.117398 51204711.007848 8285525.526 4685904.266 22873700.024409 6272212.119 6149342.226 6277498.282 16059338.897433 26838952.811767 17026779.025551 15798260.701840 33226235.363766 33451172.602344 9941938.592 32741508.865371 33529657.363817 21239287.125289 16945153.801653 2071095.599 Myristoylglycine 1023810.739 440669.9602 903397.7935 917574.958 7182127.398 27095950.532999 2804178.983 3131690.383 3133772.311 256066.5557 750259.3365 927946.958 127497.2851 2691779.17 1459833.74 5931241.415 2294397.332 599829.325 1183714.076 783227.8585 628819.0367 Spisulosine 5399183.435 73691473.914005 15596021.431364 1251657.246 118825790.984362 132346920.314232 66213676.228164 65375278.406558 66330376.542492 21529517.095248 8182867.975 64557395.276472 5831771.638 223700695.969332 55034598.268411 224963020.387906 173715048.929346 133325426.026255 49377798.045999 8647073.456 53850062.268395 N1,N12-Diacetylspermine 11495968.078854 41506550.883551 12649979.065136 78809439.400736 3714519.443 2501988.849 18808042.661000 18821431.219936 18281172.047891 7958548.378 75583832.073446 21713935.591559 20947916.847723 7227749.146 22283824.436762 44037698.097005 14237656.590720 17380103.534067 19677860.087208 5480121.597 15353628.760892 Methyl 16-hydroxyhexadecanoate 0 2424154.559 414506.2155 0 2612101.38 742395.0828 1781510.354 1786108.91 1865893.173 56259.13954 0 138537.6965 63077.2162 27975205.845352 2032584.58 17975498.278540 17778206.958745 1902640.103 1662898.939 192991.9311 18059.76056 Val Val Ala 16681490.380430 36550163.074742 34142843.573833 7575484.523 14296184.121640 757012.4096 25737386.068613 23611052.918610 23608769.509126 15840000.509020 15292917.365646 15150774.624731 10778031.858793 33082111.511606 22300192.120369 69455397.449499 30137059.607116 29006297.226534 2411275.1 7199929.666 11215872.913641 Heptadecasphinganine 449567.5671 38282195.781316 4435853.894 514472.7711 48868893.128014 67003947.981118 28324204.655137 27981618.722068 28323877.722946 3544930.405 1047196.988 12639872.918558 1204090.684 143648943.453895 21587002.441804 158322806.308671 95747593.469409 21687350.583752 25922290.715432 3577530.613 14694643.022586 2-heptylhexanedioic acid 28464908.173938 48705826.719953 66657350.805578 34962558.912054 19962784.473625 29772212.773025 36066978.434501 36610368.374987 35860653.086526 38504357.696871 23869450.862520 19720613.553101 28706605.656852 42596591.001905 49800332.178459 55365902.169420 44457377.488710 29217166.047256 24635068.527262 26255038.365177 19348577.785418 NCGC00385885-01_C15H22O4_(3aS,4S,7aR)-4-Hydroxy-5-[(2S)-5-hydroxy-2-pentanyl]-6-methyl-3-methylene-3a,4,7,7a-tetrahydro-1-benzofuran-2(3H)-one 77130065.574507 70281227.891770 128063821.827075 23318287.161783 54160379.399474 51641895.218183 65316986.421863 62072620.220975 62093372.960095 66944180.478396 14139176.558157 3607954.3 61670839.476213 76559215.856800 88754721.316242 34016950.705549 138911109.787593 111198864.919837 14534145.766503 15564252.995723 64753998.784396 N-(3-Indolylacetyl)-L-isoleucine 3497822.91 8828988.776 9818085.015 11510893.332695 2372091.928 6039116.309 12387169.791029 14161445.732604 12403280.807568 14610650.463481 12647070.130470 9672537.657 12500139.719505 19828116.887553 21761696.687180 15174464.976311 7786840.928 8904280.413 15854749.605319 8430079.002 6193537.911 Indole-3-acetyl-L-isoleucine 27717159.755199 39276791.687050 32316605.503492 20890000.279318 22344251.007270 43359645.019740 4479638.08 4479704.114 4742570.297 30717815.282474 32283459.029547 2580338.301 27916836.384922 29826622.977954 43869435.784299 46862355.937197 11695987.042699 17171616.598756 28808235.614263 2127853.934 1985507.494 4-hydroxyestradiol 13463086.400324 2592005.824 11675152.370667 37940772.735775 26558110.493797 16728015.809137 9360153.775 9360083.107 9257337.623 12360002.194602 12538190.968272 22151183.840066 36905099.560614 22573754.543189 15715567.239128 5331814.508 7783667.809 11738706.171701 11852415.384140 12037583.014254 7665277.432 Opthalmic acid 10135037.830377 16162232.788760 18905496.859245 10325189.709989 16229697.396891 31138362.160366 21712870.803165 21662535.546777 16323902.301776 20398090.895114 26851823.769158 22234897.834234 9707962.091 92427095.845191 80863753.129671 29142249.297338 16113065.246391 11389609.850999 15146584.835826 12401625.534627 12044047.095159 h_92_oxabolone 14175867.429587 42645371.113835 34479681.538039 33782670.917970 23186533.076255 20603531.492116 31890762.788510 30631977.126538 31879370.437108 28742116.173179 31793242.346734 28759807.272771 48948504.056868 32569862.832635 46955179.316349 39641362.723772 26219185.450295 23191809.303130 50222361.377885 53492866.505706 17688332.474222 (9Z,11E,13E,15Z)-4-Oxo-9,11,13,15-octadecatetraenoic acid 49978116.001880 36892490.675129 117824000.478689 53010966.739026 30629476.738251 42540754.618057 87541051.670013 88851386.798151 88855382.754017 93787269.926890 103893782.197113 68743484.606351 101940320.467544 85700213.790608 83368554.886915 63240055.777523 31112321.917860 57675243.526423 135453352.107906 105845342.288543 35465447.366771 Cis-11-Eicosenoic acid 41543.63388 303287.9288 339851.2645 0 1267626.365 1025689.306 1465886.853 1529162.128 1582871.868 0 0 84670.23164 0 3512028.883 369122.2387 23602985.081349 5006002.151 2723280.604 1384579.454 0 0 NAE 16:4 9382121.724 20885847.718313 41616823.005603 28782564.730188 6550309.163 12685102.174673 22515076.466481 22349105.842727 22346645.193542 15883484.768809 14168379.660684 8682394.926 14067722.726789 17232123.297296 29433852.566510 49200300.932552 14066128.060480 11839374.700877 41625435.810098 26139934.279549 9657980.399 Exaprolol 4650427.052 10974068.561529 20949918.809370 14311701.162146 4529357.026 9298942.997 14574460.171540 14577595.490446 14123008.346549 11799356.369626 11999664.467090 8919566.428 14016070.780547 20386287.439595 28623287.790984 30600894.242450 12187387.160979 7643177.688 17537441.027880 13109240.334938 5155363.783 Phenyl glucuronide 12182316.570766 24418819.994723 29707248.054845 13667792.569396 11150990.844531 1079375.912 25021410.251723 25106657.388847 25106323.026084 31843366.172228 28891935.514726 22788832.947309 33328317.740091 30819243.842098 40606883.472860 40430815.281091 18414891.907978 15243448.137946 26634255.853768 15850903.218397 4250186.039 Cannabinol 3207854.53 7883569.016 9910418.771 16756482.745566 2733166.295 4958468.123 7043939.593 6950823.656 6950891.056 4210232.32 2156429.685 2610572.061 3061933.103 1880201.387 4006245.955 10936079.197870 6877092.161 5568987.134 13696609.224418 3812391.653 2917774.488 cis-12-Oxophytodienoic acid 32808563.974025 75606624.339653 107417883.395738 107765837.291660 31265059.880515 37616950.712915 96513341.952656 93571767.581811 96512910.479864 105280586.093299 108268383.439875 76210674.713042 101833376.447286 82558669.572796 152965801.431773 101057274.484132 79654505.435681 1080797.078 107387070.736345 96876420.789250 44832330.841779 Colnelenic acid 37741972.072485 54858296.885096 87526813.235713 112574766.819688 19251197.312459 24106851.478791 96037306.521093 95842262.288434 89355682.258498 121271972.712590 116503195.548994 93197768.424772 141079549.869003 80636441.814040 122913691.654310 86040303.640338 54805362.836370 74080054.559681 138347058.646799 107908382.495798 48757415.370215 13-HOTrE 48459722.549147 63841163.213033 101932918.099005 108971465.385813 28312547.852692 19256168.708911 66428180.631664 66513116.773905 69074667.541560 102598783.226817 111998144.623341 62169630.699705 112587943.192115 77497982.018821 120407958.324647 70705563.505298 55204655.940548 44263928.783792 91501883.252364 99815575.174139 43393158.183402 Panaquinquecol 1 15580381.768773 22521870.786315 49931966.217454 43053099.405150 10772019.186749 15100774.744477 33777432.903470 33781339.065911 34407056.006813 49495734.658152 38171811.434354 28068679.444937 37585392.405414 74168252.397805 66381962.084196 38420375.114118 22125602.928093 20453913.366009 81387659.997814 38439518.178168 16496624.892190 13-epi-12-oxo Phytodienoic Acid 22161192.371448 24521157.667023 44508588.461503 30270643.108604 15199922.610402 18620620.298558 36151912.620766 36161744.767379 38355755.048201 25543253.326801 29224773.215853 18966811.914905 27218256.643430 22622613.513065 37900343.681767 45517959.195567 51728764.794363 18317981.313384 41589263.367614 145804778.499496 15060015.717707 alpha-licanic acid 14532836.378143 22819847.729842 35581795.305052 39821378.758898 12883959.207468 16698108.840889 34863586.268697 35313035.240397 35679398.363403 49745301.435274 52732849.103020 34913957.826774 48409791.335403 44892307.703524 67397960.175243 36417429.635455 22326330.444437 22843963.181021 38887633.340528 42397686.400129 17176784.204051 9(S)-HpOTrE 33625715.640613 74914388.170347 87717211.793747 62648455.640385 15558635.175641 29208324.159346 113092309.274553 93791604.949495 92729697.211837 86400623.397180 69401165.460107 52868736.393284 91541215.340143 54137837.037046 97379009.282638 110124697.142814 69344886.127489 53716756.909275 89945786.593213 71545216.139465 36238520.339970 Methyl [6]-paradol 7812114.791 11117738.542955 11960277.013580 13679831.549138 13277756.072298 5899591.996 13619701.358151 13623613.999352 13964321.161013 27442395.194895 47589284.557046 5313172.033 33072345.341212 30908571.174650 21014191.829638 11375055.145640 16415382.187824 9705775.636 20107916.388208 8426925.916 8783940.247 Glucuronic_acid,_8CI,_9CI_6-Aminohexyl_glycoside 5220487872.332330 4118982527.547990 9165712746.733130 2952487046.644010 2645816888.493300 2210243948.263050 7317253663.827240 7223075022.287320 7316683080.077860 5856316596.566750 6284448586.205000 3596387830.477010 7749118593.698740 10642882047.098700 11809573270.557600 10917387125.548700 6980641588.325210 5519171630.799140 7085767305.598700 9650468928.185249 2386498273.097820 Lys Phe 3135806.404 10646817.177621 17679427.331211 29855229.374440 8466201.663 20149431.930076 13094030.955307 14288734.176120 13117293.500527 7456100.626 10845719.092623 8251701.389 9825654.405 15228471.869776 19123011.825023 25308120.625026 17024750.585595 11617173.381200 40569113.224310 10113969.093346 8868075.244 methionine glutamate 28913265.808820 44725196.014491 78249043.538400 44133126.230477 18757016.652351 30246934.885564 55900945.283951 55692694.177544 55693076.363550 80244026.998730 41670871.932590 50226864.146323 73961823.722912 87173102.401915 71483741.857875 53167101.945355 59955983.750901 39259439.019623 61548723.628183 25157075.256386 20454866.429874 (6E)-2,6,10-trimethyldodeca-6,11-diene-2,3,10-triol 4958843.856 5420289.831 16379708.803591 9806504.422 13216731.452388 16794142.543390 23293354.858158 23264677.855496 19975391.138909 16523620.648306 13480856.106115 17130895.577908 14294671.805982 22881885.657338 26158464.360981 16420842.889935 19297264.730102 16644521.512716 16075707.694731 4616165.65 9216922.255 Tyr Leu 28989442.237360 77919556.884742 69870531.998491 14179099.219737 8102519.164 24482682.473429 43348586.573982 43360603.990706 42615616.870553 34858398.383584 216435639.718418 41425550.281353 50284795.130041 52295400.876676 78128562.260313 86048943.972179 15335883.196846 26670992.131033 20043820.545597 45448129.584209 24115044.184616 3-Oxo-2-(2-entenyl)cyclopentaneoctanoic acid 115004142.317419 70079505.186553 110731954.087508 109025334.524961 31594129.892108 82656096.286448 134179628.364931 134834101.909436 134833946.745854 344870953.012801 185070651.907202 136252908.500172 205781987.689924 144345496.795653 269772308.944847 194932665.876146 76722413.510068 164491159.225605 112417946.298816 155889704.343541 62651079.182234 9-Oxoode 7367263.194 239823788.166966 136702718.015934 123786898.757286 20276973.978621 41494181.689366 135352389.441180 135351655.903328 136288968.313732 134372881.257259 94455612.874524 57224713.484689 141364472.612109 257591976.785844 269953327.295158 379585798.257876 204080954.766618 80689492.742011 84350051.875652 70934029.499701 52476493.079898 13-OxoODE 39444177.674033 139115460.113347 103371134.368308 89725958.209850 36526131.188117 26967896.720466 101081048.058273 101080924.488704 103868628.405615 216380888.466672 271243165.483745 154750504.904469 141939965.713120 130372966.646002 182042176.197875 84412287.261585 125409164.587621 70957259.708418 51781087.879826 104631969.234949 44065056.579996 (9S,13S)-10,11-dihydro-12-oxo-15-phytoenoic acid 29622490.695216 125522979.691549 118547460.919742 41629619.894633 17113015.440685 31243006.137295 113326454.042120 104896817.557563 113012942.821693 108629036.424366 97474292.517340 78897059.127324 151264138.213637 166075498.571606 209870897.327343 218481558.146710 100253124.969804 59634669.823890 97543772.650838 81913189.884676 30032567.667021 9,12-Octadecadienoic acid (Z,Z)-, methyl ester 0 2274917.127 0 0 3114114.483 465826.921 892257.7763 964674.0008 891354.4881 0 0 0 0 26447849.784051 0 41809995.681079 58118167.218668 356153.2838 2643267.846 0 0 1,2-Dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline 1385023.478 2230320.602 7868749.372 4684134.874 855327.554 1295264.711 4625417.859 4626183.042 4565045.312 8263074.06 8162326.709 4180148.712 9475571.991 7408229.906 12163358.530926 3942900.948 3087555.338 1854861.338 6126885.62 4636821.126 1625925.622 (4E,8E,10E-d18:3)sphingosine 0 3347652.403 444030.2901 0 1255472.644 1089184.42 3913656.839 3121008.487 3912217.756 0 0 3042238.287 0 26405534.085568 7713515.676 25710850.466400 14281653.413683 9123627.699 6572463.918 0 595483.9486 amyl amine-C14:1 0 9458134.403 2897113.94 0 7659087.02 4305588.282 6036673.668 6067276.142 6703860.857 845241.3117 40385.05779 3501222.068 218163.6819 47465338.777022 11712430.794466 27981788.218130 35633278.964425 5487888.355 7829736.728 89512.75194 265716.3444 4-(2,5-Diethoxy-4-nitrophenyl)morpholine 26272071.653159 15510271.242649 2389141.003 84429235.613112 9382592.156 14151756.629766 24125345.667052 24121436.549189 23216253.486748 36156493.341822 28196748.885486 15642443.973325 20832471.048794 8922599.28 51560661.589351 6459964.718 3749318.604 1730731.874 26136073.361825 22859712.852445 10384473.269489 Batelapine 2781556.341 2463150.208 2877773.469 2582243.85 5502366.62 6362637.452 32271225.368134 32271225.433304 32115505.993139 36783599.041524 77253328.607952 37545161.838279 33182872.441451 51037851.478303 60686849.060596 2000003.503 1684710.424 2233639.141 2948521.551 1518432.239 2449660.249 (12Z,15Z)-10-hydroxyoctadeca-12,15-dienoic acid 21285182.778273 39715810.451677 103738155.665931 37881913.988998 11890183.948758 16862433.060950 51721979.626819 35496323.298271 51788749.997598 38139080.426077 79978822.405805 33294909.103554 43337271.142705 90030110.551316 173971228.484338 58080438.570638 39588153.816418 33352117.850594 57571169.084749 41129373.421631 15556416.336588 13-HODE 9113365.13 21793419.164147 33007184.817189 1779190.132 12850439.644710 5539736.178 29479113.624793 29479310.063449 29864995.206704 35046936.480265 32904617.999243 2200473.963 35331590.240090 43296309.738029 69576532.017481 53617320.988069 20452769.718123 17331551.725136 33352362.897773 24166656.189260 13236175.661108 8S-HODE 27198762.058376 42543634.206638 73819491.816478 33731951.466029 14601019.759650 21142665.140541 47645037.075099 48649401.753155 47642961.640804 77704672.588861 73023678.142820 34881830.242549 66008808.612602 66471630.425064 102843508.531996 1735937.832 32947022.727647 31922911.365078 52843726.084229 33722242.673976 15049068.891666 (9Z,12Z)-6-hydroxyoctadeca-9,12-dienoic acid 78782634.138444 200689856.133708 332787425.467199 168523575.724662 36709134.366884 49083003.625763 318288765.662359 320340930.259421 320337575.419297 402411215.024639 561589546.239374 187578705.975892 379367467.115950 295728453.861920 1034682101.309980 305637768.756996 208619759.598698 105505125.330122 369086744.405009 222619241.013422 81356000.048012 (11E,13Z)-10-hydroxyoctadeca-11,13-dienoic acid 141655175.398987 193016461.180461 197703867.757415 229780588.506339 92971508.519786 80701935.469756 248606867.935760 248797564.035516 255178464.417526 327348180.755425 364123289.092975 328946820.515393 406620698.073951 433552320.572100 421117134.098816 366078940.192932 286536531.377906 213954973.061200 549779254.932307 443325480.126818 234258472.864117 Dimorphecolic acid 113601767.207623 213747019.455038 546744317.161735 140123171.175430 58475243.301880 39550762.835671 486047075.288034 486112570.399774 491500648.818664 948360241.706527 1878035030.193300 326695421.679523 1063736221.082830 816750967.418350 1086529213.585700 189618276.368475 202918965.271777 205786132.136042 461789441.118972 272101234.839464 71155937.823360 cis-12-Octadecenoic Acid methyl ester 0 7467623.546 1183573.024 0 75942244.266871 21053901.063914 5986980.117 6022491.302 6365906.188 0 0 0 0 123567978.396812 1185160.308 131160548.275105 235955093.925412 2249867.662 3596570.884 0 0 (2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol 2280310.885 48767590.277273 18244363.058445 29826232.996464 13219535.456644 8941393.026 47982252.530127 47981500.272221 47100545.651401 3788934.919 18749171.607193 21353801.283803 4239023.947 11019960.215304 43643724.755266 409734019.451584 138763536.956399 6039509.518 17674772.347789 18652859.147688 10670207.791153 Phenethylamine glucuronide 69037838.812628 106045716.155684 125750075.690519 55323650.815368 61924854.432719 76173534.418951 127873288.380946 127390856.758473 127873262.046850 112871299.280469 119620413.294613 69249053.599915 158280979.109102 163167454.889583 206106307.490986 139972838.094454 121258703.761937 144039852.534823 136734057.128904 145640437.617766 241820507.492167 Ibuprofen piconol 3281385.064 8192142.999 15649873.425192 14515195.011416 1317125.795 2059630.185 13208328.201955 12981245.881976 12982289.467350 16259101.252704 20428708.204853 13202381.507770 18778584.453789 15477559.405036 30853679.240938 17331168.614634 8551393.314 5007595.703 19306823.780639 11917411.015331 5205891.59 (4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol 45923.51995 17151334.263984 2858201.406 0 41641947.070432 47947358.943782 16056603.799801 16056567.594213 16150047.652774 2118686.273 0 11731755.461547 0 81582564.593060 16730019.712420 56216351.678647 53643673.952680 14962478.813609 11865344.580596 1486523.511 4164279.333 amyl amine-C14:0 50934.67851 3578214.311 901204.6973 22962.16215 8109308.696 9368253.3 3950543.742 3954293.43 4063911.773 354527.2359 153693.8502 3398134.42 228621.627 13811482.412840 5073178.9 10862188.195614 9724161.947 6069040.364 4121127.415 263844.102 1460762.642 Tridemorph 769188.837 8375578.512 3052656.523 0 17255870.742324 19817090.688055 9157585.104 10058346.667748 9774334.982 4033120.582 1404906.168 10952852.157125 666602.4698 29377691.817061 10172290.479666 31513485.760059 17679958.489739 15688857.557416 10268926.624151 2018388.922 7586849.306 N,N-Dimethyloctadecylamine 0 5759337.154 761355.6969 0 2562352.801 1464178.848 2929385.522 3038263.04 3038255.505 86533.63057 0 1450981.797 0 12163868.091658 1646234.489 30321268.167061 12980204.793226 3249829.578 2320565.503 0 176056.3885 Mefenacet 1867673.027 28866612.267221 7666290.728 508134.5931 661168.7629 1283263.235 8039952.936 8124665.99 8124895.097 1410432.91 527168.3343 1878571.049 1214356.927 42011449.836330 19714682.932253 21686913.033689 2976787.636 632050.8214 364680.1168 976049.0379 607557.9017 Apigenin 7,4'-dimethyl ether 14732298.497253 29836420.903707 34032562.821315 9138848.906 11717221.142863 12823384.184149 22831444.228288 22628625.206007 22833593.405770 20687840.524500 23925551.017213 19240509.573112 39186863.596034 30241615.775139 26318949.158580 16601516.193853 29902147.139669 19053979.886166 28391331.144877 16188781.995679 7018174.831 7,4'-Dimethoxy-6-C-methylflavanone 11164201.816012 24471403.477080 22898536.441259 14992383.015696 15076466.008963 16050487.869797 20109170.630744 19916708.761432 19911300.827288 25738867.279424 27086243.082777 18871077.870677 31135707.512166 36330019.786616 37638245.949233 10077701.007458 10466162.572785 10499182.736036 17005012.646527 17570271.069902 8725582.54 Enterolactone 9918064.022 15072040.258354 16682017.136643 15039692.391425 12761374.585427 14328007.478595 17945392.318614 17796730.944886 18087539.729604 19066282.191273 18883564.120979 15479492.977048 21441869.097415 18404377.272201 20738952.936557 13664412.846188 18195672.751314 13271422.752213 25919718.824931 17607756.557239 10976672.653922 Pregnenolone 952756.1106 3443465.716 3583592.381 5593052.813 42539640.055795 21972710.405694 5098063.909 5127529.949 3123860.311 3447475.973 1258107.466 7825000.706 4413359.412 1980533.266 3276911.974 5659315.138 6682478.963 3951699.846 5383837.196 7398012.075 1618419.934 2R-hydroxy-oleic acid 6155468.007 15321679.278421 14019501.942544 7148675.106 7642845.054 9072386.497 21942753.141994 21937114.195753 23561560.691199 17988044.389250 35501049.289650 16403848.120686 15924970.998726 51010790.187952 30696858.255961 32059552.463120 30006952.676275 11448584.920290 17962346.632198 11638625.802511 9959903.576 (12E)-9-hydroxyoctadec-12-enoic acid 19678349.821950 152623615.402436 200198333.910367 29014951.504017 26618871.019485 10869389.843078 185770119.822990 191421637.160220 191338443.382101 121107355.365699 44482161.052320 41993073.089721 186023936.582793 179689775.810908 816405892.826557 426455767.467634 290505436.855490 63238074.394497 319801632.210532 141940638.516107 29077415.289758 3S,7,11-Trimethyl-6,10-dodecadienoic acid 53106644.919795 151735198.700222 149478576.561566 74342847.184552 27844489.291426 58509768.294947 216834692.975154 217738495.801012 234517703.007240 219989181.782492 311728737.861457 124614644.016874 232927971.267131 676988863.082774 387993089.756505 471970211.989150 217796644.024219 190764644.850072 290211701.287699 105058147.411223 53769153.727931 5-keto stearic acid 14108484.681273 107406638.702300 95615791.642393 28969464.583939 277149987.220409 163428523.282370 197427286.719793 198199507.455558 208267611.513450 67797814.144037 43604953.492496 49774703.641528 156247012.980512 707088766.581955 424203788.707880 673726273.102242 434054460.786688 184064818.160550 189296021.165050 45461972.386539 100377535.821334 3-ketosphinganine 633216.8029 16034331.757976 923530.4842 1326834.034 195963008.055384 391526413.074457 46150230.674137 44714571.273747 46148325.636951 14327118.571763 3730400.282 13480673.447668 12117805.809596 145442630.407303 67873398.012202 120337291.712251 85818670.104585 45856700.017969 31735639.822822 1499139.141 17759430.375021 L-threo-Sphingosine C-18 1582482.209 92761824.302658 45526923.003793 3552954.05 1083281947.292670 1501213809.444520 232537207.758409 232535199.295380 236190095.832726 34712887.773922 5201090.484 81164861.988408 27940178.873695 713670316.446331 123116547.835402 673012857.887110 438329737.290701 141411193.749364 99784494.769912 55059276.215831 68197127.693713 Palmitoylethanolamide 1994224.034 76099449.259674 43528836.460454 623399.298 448040391.479424 126226496.672925 97307505.329819 98449593.731564 99922661.614944 32251054.811476 11722667.651910 83800354.120859 15871134.861147 315852212.773365 122683592.852192 402476406.304766 266659670.513563 125665628.876248 121834876.425647 17126021.833313 29463689.148579 N-(4-Amino-2,5-diethoxyphenyl)benzamide 5379948.447 11109434.528959 20480572.081274 14818053.263826 4062505.946 8272330.297 16340110.341667 16381208.631028 16380956.921010 3451258.524 4039942.354 1671370.529 2937132.939 3943394.416 7841345.25 28723822.148936 13369904.402182 9440526.633 24821138.307900 13983463.441329 7269392.952 18-fluoro-9Z-octadecenoic acid 21113920.496949 8190787.953 12054205.181870 23203525.150157 107650590.707702 35847948.457462 17700940.000377 21237786.607859 21213851.669426 6405007.52 1989253.764 8529894.709 1387815.61 7990712.488 10937375.116530 7364483.692 22856773.259366 3096885.003 21069571.977211 2045983.408 10094252.812170 Trachelanthamine oxide 181757834.973225 161791492.747865 232035425.163187 118629926.760690 145864347.945090 211009850.133480 191086026.653747 189056887.546602 191083225.778556 242081923.195643 156054718.795353 392601139.935090 130999041.589554 250222750.311412 162965161.560611 148908674.699822 131787274.608317 282248962.950369 135194002.117355 132568535.534514 371209534.141826 Gly Leu Leu 15245598.355212 14426318.860371 22357002.573985 21752777.289826 3935355.478 10014378.199107 21358689.836655 21662270.715759 21129640.754551 23816319.360996 31255945.069411 36347588.591325 30028567.084034 18514121.345688 17585377.768039 8138334.126 10808450.098960 12256982.084061 14553648.258094 43912718.697551 13229353.714676 (2R,3R)-2-Aminooctadecane-1,3-diol 29660410.694613 312779279.455418 90191617.910413 13796875.690882 860326137.277390 402901.9157 352901740.919227 381836631.801001 381131735.163011 112184889.131666 40533945.227453 332461013.907924 37620514.668556 1253179494.280930 307586690.520688 1060714146.912100 786003493.522582 569732280.612919 305400642.831791 51789378.520645 305579670.643027 Cer(d18:0/0:0) 190224707.077247 1625903767.285850 502536911.209752 76391290.826254 3314742204.658050 4086014315.240290 1769225043.642190 1780414776.055590 1780393093.417370 673044664.710741 254083906.749871 1892742922.452020 192319622.887584 4548106164.619050 1488664424.904380 4549226993.226840 3233253326.065230 3761489283.670300 1485676087.735370 285688862.170634 1730941195.236410 NCGC00381408-02_C16H24O4_4-Hydroxy-1-methoxy-6,6,9a-trimethyl-4,5,5a,6,7,8,9,9a-octahydronaphtho[1,2-c]furan-3(1H)-one 9767820.611 5556501.79 10426566.608062 13419303.529585 7427006.519 6578929.194 7781285.755 7832727.347 5532184.486 5638089.893 9116446.144 5486660.964 2320652.959 12000704.663868 26985829.975545 1734697.063 4711326.34 947140.0687 3924504.367 7263969.086 5372799.625 15(S)-HETE 7104133.796 23443754.464552 13707555.351770 7580405.158 12850725.525975 9801557.262 17836723.911932 18099434.952917 18095885.374082 12143319.997654 11194423.208173 19068105.607447 20597050.588116 26083862.230687 27374101.967115 26659547.283785 22119767.830651 12220188.688684 16343077.410630 36870186.534887 42848472.466947 15-HETE 7542646.076 30036636.162541 22103650.430871 13141641.303243 17087896.800744 12806437.165229 26128576.578635 26405632.605162 26404173.890689 18285477.458048 16187002.676188 15671960.501892 32418016.134569 34031515.979660 40470549.105212 46967624.721613 28882054.847073 16747677.457154 22098134.945404 37963016.711757 50005142.587016 8-HETE 3868426.637 32816376.549786 31636898.367910 24441676.174124 30255228.076537 10852271.401755 32407835.210891 35385281.730868 32651661.842664 37373087.229641 13805764.987610 9558168.022 59010389.580558 56689941.170223 43040600.530225 82005855.411051 31692416.076512 17777956.544806 18515345.718893 23136996.906772 15418637.415592 Glycerol 1-myristate 0 5616436.187 378807.9338 0 3350090.825 1179998.037 2320221.871 2663665.582 2394242.074 54954.89611 37694.10314 2310818.669 0 4424769.175 1740836.756 21492907.596526 4424629.62 2829476.605 1100511.059 0 0 Val Trp 2869089.409 8236361.301 7259938.737 4553187.859 8834174.963 12119929.267297 6567176.934 6567511.298 6651062.09 4024304.171 5238593.934 5318809.956 859784.7629 9280535.685 11882641.510010 7388528.608 7933682.25 3919527.612 6809459.4 5347219.137 4193151.216 Benzalkonium chloride (C12) 2095338.68 81249455.876159 12535615.664042 1248568.853 31399578.863289 22508508.645821 26583493.929598 26340676.045013 26340995.907305 1226475.769 1317232.563 2050108.152 4148538.566 17552585.177545 1653759.098 322066503.802155 68483669.076576 28020583.555528 40302662.818166 2899724.977 8969874.674 Benzalkonium 5147857.044 572371484.649729 110975683.810929 2048614.517 326622338.629679 246703685.461520 262078998.502929 260094191.357073 262080935.804850 22339417.023420 10648274.418973 74225832.642493 5642313.814 516038058.327277 96549138.416166 2491205405.809670 863469802.772079 379179218.627233 401582576.539116 28729524.645430 121842003.761805 RisedondrateNa 3677227.683 827308.5162 2243692.017 5384508.586 3357333.158 2146636.648 2639243.691 2640953.479 2404339.261 3288521.608 4259846.664 2985513.245 2993350.851 767339.5335 4751410.322 1204604.572 1463855.336 1933092.756 2632649.864 6313492.171 2681666.414 3-Polyprenyl-4-hydroxy-5-methoxybenzoate 5960369.844 16000113.936167 23398252.068264 26627993.999675 19522640.281213 33808073.990726 25003121.384734 25156755.364527 25155983.262207 24221264.252173 9140214.765 38669600.884677 25179143.125741 27044817.232300 41779030.128282 25489967.513175 15920095.745175 17745607.374765 36003670.287402 22283009.833517 5016254.577 15(S)-Hydroxyeicosatrienoic acid 1780949.095 46167325.979722 6406600.005 3103908.78 96819199.246582 112085692.339497 23582973.499795 24404468.796749 25097321.098809 2293614.391 1794816.777 16572412.694823 3689817.587 189104702.169226 52991033.662302 110429012.005724 126586046.902892 18305548.359894 34664106.225833 5131341.62 8776763.164 Ser Ser Ile 1623684.115 8766235.835 2581711.783 1783400.885 4668528.516 3707783.656 2093821.789 2099957.664 2093823.723 4528289.268 9252398.89 2535367.541 1040204.389 1771360.295 6198962.251 6780956.614 3264297.506 2414866.969 5428564.062 1953829.287 4811493.843 LDGTS 4:0 2651898.232 1022551.387 2641394.085 2585236.951 11736223.540689 17397403.196789 4377777.756 4377198.426 4082731.545 1533842.303 2150477.297 2180575.261 1274876.562 1687294.985 2442151.245 2429786.376 1180734.082 1474176.066 4883541.937 6708093.145 2448527.456 (+)-Samandarine 12295858.353969 54042097.899512 50149614.975326 60950077.590041 26746730.157944 21764028.211974 54586995.098238 54527221.040966 54767299.100711 21258775.834741 21736501.860215 23033935.773145 30571599.083135 35769909.444650 41503871.155955 112214568.721013 53380433.943979 38650294.225160 150636770.774710 130466221.376298 52569716.253979 (7R,8R,E)-6-((R,4E,6E)-2,5-dimethylocta-4,6-dien-1-ylidene)-8-methyloctahydroindolizine-7,8-diol 5445076.546 4579039.874 6204167.075 5034449.313 5243200.573 5213017.711 5352165.056 5518693.842 5350344.718 6091920.73 5573966.749 7505114.804 5369327.527 6700930.467 4385292.959 4273692.964 4753566.266 6128193.562 3857983.869 4060370.547 6862047.908 5-(hydroxyimino)-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadecan-14-o l 4072885.001 9916156.495 21382651.575754 15819591.573182 2885610.059 2314801.689 11619589.660223 11619709.401311 11786750.941668 8878732.905 9354725.334 6211406.672 9308613.662 9669463.999 18837921.518942 22820279.617988 8363536.548 5998623.268 22474904.331301 14077647.808274 5843302.83 5(Z),11(Z),14(Z)-Eicosatrienoic acid 0 10702100.054110 279216.3183 0 15709753.132507 12429009.588868 3884299.616 3971500.618 4572613.39 22178.35721 15977.05489 235204.7606 18389.7483 9786004.529 1652571.45 8736715.199 15824363.982560 2399313.509 3553099.858 40229.93189 328148.6342 9(Z),11(E),13(E)-Octadecatrienoic Acid ethyl ester 0 4481079.249 645269.5879 0 10200235.333992 6853340.588 3530507.361 3593339.861 3828526.613 146494.9737 17850.16288 2735755.904 264862.4027 38439685.073621 5169035.758 12002103.767073 28428316.350681 2455230.04 2997192.913 41162.26902 214702.7514 M 344 13724049.562698 21533204.298129 33874606.187359 57193395.788860 11244084.760764 17792663.304289 26999145.629864 27663951.836406 27670820.845244 36940117.935722 26468134.371315 18822702.666406 26292321.937102 1126541.448 41392800.699515 33742925.679677 19501811.377526 16890535.635082 46917643.188982 26182522.604764 13417534.866804 Dihydrocapsaicin 12080550.908523 21458150.717303 34633063.477441 21441463.277737 10908931.295689 12994025.069705 19228651.777287 19002121.359922 19002294.664844 27195188.519129 15007734.089732 7225939.768 20694042.360870 21274581.014436 38613751.923425 25666809.396187 16507784.220169 11450929.799482 13445523.501325 19189898.289478 6357861.499 (2R)-2-Amino-6-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]hexanoic acid 1158547.241 5102570.759 3222979.594 9863308.995 1003816.227 619588.6024 4201493.833 4629576.898 4162423.562 2496403.255 6070232.848 1862500.252 1857603.203 4796513.838 9292681.245 9718362.515 1394100.149 989820.9378 2037859.934 4234783.303 666303.9915 (2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid 5174762.449 9751950.573 12469614.320267 13063712.266556 4405704.916 7114609.342 31557784.148704 31119604.878716 31555582.659037 31470582.918207 47558990.409770 13869511.249245 32155529.369788 104239716.603543 110742903.484525 7393056.164 7157205.012 6268251.09 19129886.149197 13863798.111128 2672312.097 Diplodiatoxin 11275414.179522 8195692.937 65718114.737394 19263769.873920 32594263.717103 6614714.556 18864153.723438 37653203.732914 37563851.982370 20247970.939700 9949273.096 10295497.492825 12141417.718240 11051092.548235 21470188.672020 20300199.838921 8349141.518 40374637.438986 15397931.944018 22470861.445888 6354258.558 Corchorifatty acid A 44709265.200520 68329369.702468 124140922.039687 82060134.487034 45958095.543136 6266403.557 88547642.452580 88525101.982469 86901106.477857 148968127.344162 98189447.034274 103542402.428691 148225102.304775 141557818.992058 133063588.679906 95711809.321151 60327227.956624 58964595.007422 127334228.418935 105359176.111213 59098139.964766 (6E,8E,10S,12Z)-10-Hydroxy-3-oxooctadecatrienoic acid 50656227.177065 76851437.373243 128255632.820168 113794515.181618 35465864.222726 67568964.651874 111916556.519343 112799102.810700 112796701.623853 126426721.234456 129232282.269053 96238764.900309 125388553.956607 115903809.560403 162918537.713853 118220147.948237 82336626.839202 69470147.986166 167135826.362691 104626209.516746 64053693.268558 5-Butyl-3,4-dimethyl-2-furannonanoic acid 1375660.914 23517592.097164 2695044.577 505642.105 7401645.869 3019834.09 7585566.498 8014001.778 8005228.102 2136426.13 1660547.071 4308690.272 4937707.973 46459717.228939 6282259.28 157150721.316754 60077216.270289 18469987.653740 10452642.576243 3183023.243 3884175.941 3h-Sialic acid 82269630.284457 216721254.797532 284750334.966675 52095806.106741 100975587.691013 51015531.781372 167029251.078505 168076550.450267 168078674.279252 113157908.551468 55270751.075218 34701296.597583 110001141.281983 203191689.026908 125574781.229971 326395399.030875 186240547.827199 105434246.033980 57521173.612537 118910497.450067 51296539.105738 Pro Pro Pro 72777067.943209 31949335.977225 12607470.644572 3660231.244 11716879.257854 17103505.812692 25342998.963159 25157922.851182 25358108.810945 22538538.580968 39049588.044638 49539048.383321 19169307.585656 7910630.329 28083579.591989 13809146.617257 14612923.540886 19066356.384957 17062064.673275 26865893.808596 23893970.502717 Oleoyl Ethyl Amide 299867.9649 4770671.42 1522972.17 347762.9374 8723237.369 9869139.513 5809513.3 5826850.743 6349876.801 1596290.921 328652.8802 4504946.858 581519.5148 14783367.701326 3041999.747 15824587.525683 27161069.709926 14933998.615203 3033626.639 431993.292 1978068.198 Delgocitinib 1354821.332 2032641.229 8377368.909 5274132.532 1633552.866 5594771.719 6195498.196 6529115.06 6524005.473 11981318.601918 8825452.225 6360296.464 2795829.516 8832297.616 8982718.874 7582214.831 4158408.081 1444044.566 9536477.091 5809582.582 1970067.778 Octadeca-2,4-dienedioic acid 22283535.361405 64536022.934949 75730734.715077 53703624.798829 17287991.171375 28802295.343957 61247579.518621 59635150.319665 61245397.928903 60022869.369686 53502089.406003 38835152.055248 68832244.099692 51737235.955255 70307706.491927 88665531.686875 63701611.462094 44326300.188949 71840537.266767 51709390.716078 33482171.934178 6-Methylgingediol 23282858.793444 34781013.393344 53558249.105365 65080812.005556 14181039.346909 16477691.273790 50962919.484887 67645892.570135 50769112.098516 48018052.084950 53186052.460362 33586530.064609 46173322.988802 45028534.942893 82502075.413074 55128610.334788 28817103.504306 27453070.269190 84010081.822988 80364057.051705 30881251.316800 12(13)Ep-9-KODE 21090034.266423 76500622.422534 85069708.265170 51016132.030947 20093728.596600 21404773.667881 65955874.364596 72921153.047584 72835297.898739 58374441.712778 85351600.445694 45878190.625213 61934154.019009 105729798.171560 133918930.440500 172646359.387805 63935096.426309 28655318.746607 31459864.442839 86355357.240997 53953648.602583 trans-EKODE-(E)-Ib 34159493.002538 167339332.060575 127423915.267566 76197959.997180 17672770.518473 40650644.110292 100676472.686793 99166242.876389 99161429.506902 80531406.163001 42023158.452474 48813566.755011 121903766.444575 53951240.926885 89759060.471438 208503221.112653 141469192.534930 80030771.997592 147763789.184605 62630175.465419 52079667.920851 (11S,12S,13S)-Epoxy-hydroxyoctadeca-cis-9-cis-15-dien-1-oic acid 11748681.213280 20966911.070143 35495199.815584 26009099.003188 2789677.432 13734675.794976 26248398.890189 26578071.947382 28040618.687789 37371558.782857 34859803.085256 23517330.833900 35240169.350259 32220826.282620 53401958.934805 33300599.925215 16422585.292318 16704045.589336 28930662.877189 30133996.880671 12703905.831214 7S,8S-DiHOTrE 5790931.949 11985329.339727 13435750.743861 12711924.123447 2587584.187 4781295.731 14535517.339775 17538810.665073 14636790.319026 13177864.192858 11671024.772183 12347585.590822 15153892.300986 8203000.101 16737320.842388 8078406.894 7636900.742 8594872.412 8753503.888 12437495.386543 5115003.693 9-Oxo-11-(3-pentyloxiran-2-yl)undec-10-enoic acid 17398382.688464 24285385.912542 38875519.297147 21980454.768543 13182720.637418 47243111.375550 6588454.766 19951443.404644 19720970.909646 31353412.907272 25151031.117759 21265973.351123 32761906.471710 29998981.115521 36690098.879705 25930781.067707 8835177.708 30177481.090704 6536954.891 28013724.794898 15271458.466196 (E)-4-[(1R,2S,3S,4R,8aS)-2,3,4-trihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one 17141987.374240 31956314.375447 47794298.975417 1159805.383 10581805.485469 17620771.780914 36754471.123398 36449444.622714 37820891.560805 34405708.004644 33370608.998016 22414571.228943 38981689.166107 32913592.734255 49873546.792933 67348339.542929 29969648.464618 25170996.806461 40056315.373008 31540695.219815 18764497.769903 methyl (2E,4E,8E)-7,13-dihydroxy-4,8,12-trimethyltetradeca-2,4,8-trienoate 24374823.420912 44212041.103243 39237257.102908 28927050.943051 14827571.820254 10806713.436215 50782580.593243 56428225.416613 50549831.416590 80089273.205471 29029452.604789 45314434.789107 43402645.553055 42938107.840499 65270528.264164 79752621.620787 71056698.428798 31548056.305997 59669785.077470 65833170.583533 27964979.544323 Avocadene Acetate 33410805.066632 64731199.170443 76704360.889974 21336889.705107 11589909.162892 5019656.398 84049895.925348 89917745.220436 89941954.304342 152462008.576908 260765986.759598 59837457.715476 197556645.524509 237182125.973648 105420614.477105 62219191.467014 82294517.228505 31493189.194563 116389699.073125 64391252.783812 16549665.779104 1,4-dihydroxyheptadec-16-en-2-yl acetate 5750074.019 11452873.988448 11032416.183114 4410671.894 7127991.497 2599331.676 11617915.201353 11623551.992021 12946559.876701 17361674.174441 30486961.379648 9159913.702 22193605.758913 28533480.944704 14638050.132127 18563261.636703 25533299.478237 7651729.135 15025825.692449 10520389.943287 4869371.352 2,4-Dodecadienoic acid, 11-methoxy-3,7,11-trimethyl-, 1-methylethyl ester, (2Z,4E,7S)- 0 4768383.495 2105847.683 75277.98489 5623181.921 2873578.38 4200807.144 4571595.11 4579920.072 720874.8916 1316994.274 4242477.007 732207.6526 22454779.365986 5253131.263 11569547.125999 16612254.159159 7051344.904 3652519.386 507719.0579 504640.8796 amyl amine-C15:0 412779.8115 15259606.726069 4185387.808 0 26924210.916047 33861746.699594 16962023.396415 16971389.666837 17927450.634653 4527837.661 982715.607 14051685.571603 816642.7377 60773129.138382 14592919.213417 42801246.787442 29726608.387965 27787572.739731 15259838.504535 1917617.372 12407846.651391 (4-formyl-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl)methyl acetate 17854176.325190 12855801.072183 105601940.054990 50975289.331409 17810157.411651 30267110.944339 35983827.571128 37107687.480925 36009216.186797 32731623.739012 22709988.155019 17844133.483662 29412133.629560 10367217.557966 13387295.882883 78631889.293314 70014302.617423 54037021.168182 13845206.758464 25578758.768637 19891286.766878 8-Desmethyleucalyptin 125648619.675656 208725781.847005 334295715.471693 189064965.804797 85020722.491005 141976358.476660 254527873.258553 253942430.031451 253942597.747446 363403965.034710 189894390.320235 240786732.370319 355850859.020605 416204431.699512 326955201.663630 265291573.294702 283076033.488109 197237815.167015 280818348.720994 109473713.091199 95136439.903329 2,4,6-Tris(2-pyridyl)-s-triazine 7291202.022 3363733.172 9955751.01 11889029.447681 1258515.532 2262986.188 6634561.113 6443411.937 6445238 12935741.481196 5841019.182 6236167.534 10464468.364282 5411679.277 8793882.055 9085231.684 5419745.509 4079497.038 16603557.284138 9917443.433 2626833.777 Tibolone 717253.5906 1702701.415 2297930.979 824871.8634 2685952.546 5009909.261 1410820.076 1405763.732 1125333.853 1180599.859 1190244.93 2036014.306 1607979.444 1824960.099 2060535.82 4712228.831 966177.9863 269993.0838 2695968.812 1872462.756 671688.7088 (9E)-octadec-9-enedioic acid 7870363.989 15092905.596302 21617995.387831 16710789.120489 55330367.380956 101650731.598185 20035060.623745 20137523.522560 19696953.355236 51430985.917488 26003573.589907 16913419.240645 30439745.979810 30653477.990805 50754561.610400 31280838.594783 18290158.901934 18473982.992849 18747285.279037 20798199.189387 6270815.025 12,13-DiHODE 36315355.257677 86359036.792191 176886408.249700 76539009.519174 22368138.374152 17425577.058996 159710683.957157 158339698.899155 158339895.815769 153013593.845442 82081676.928666 59739783.133339 137702458.978597 153957682.128877 421879762.952978 226168625.993724 70722622.677816 104456840.464064 85739713.293512 95002845.475331 81325648.017847 10-hydroperoxy-8E,12Z-octadecadienoic acid 17664075.575410 28509412.318225 39898736.821474 27755257.618987 33404225.417729 7047713.486 37659595.163030 37123612.313880 37666403.151983 66843053.125039 58366461.322160 34365578.098786 56246007.544203 66328578.583269 74047114.771195 38656216.699048 26492498.203449 16669014.223272 28493814.144851 32087375.851985 15514400.028396 gamma- 9,10-DiHODE 954727.1975 31211234.311147 21144653.054641 10722672.162806 0 9553293.061 15868848.190729 15873724.627584 16782946.254858 14646924.936889 7415252.417 2062588.369 19998264.295483 7646887.546 36720537.139822 46187700.684382 7143220.007 9110931.648 18333885.671324 10428685.738269 6399345.867 2,4-dihydroxyheptadecyl acetate 5807665.443 17472898.098822 12431848.193269 2832717.069 18619591.697363 11406988.398490 19488812.921214 19497237.033910 19719168.572103 8454451.082 7116187.235 15502249.032395 11866180.128664 78083849.813424 26789987.869697 54152685.365038 81049579.792090 18856171.980042 20818045.644841 14446465.718331 9393287.74 2,3-dihydroxypropyl hexadecanoate 1500352.025 11554641.854550 5100842.816 2526719.228 20657935.942444 13841508.047154 14032343.448608 14899373.046865 17089617.519530 2722134.201 2400854.899 11467361.959673 3082552.414 30105208.350736 20210431.386486 31033023.194697 20962898.317545 11577100.275951 9543935.498 5734637.366 5711004.986 3-Palmitoyl-sn-glycerol 40427544.094851 54793066.373217 46394657.196002 15201864.901541 14531186.096524 5267017.793 13573356.411963 15010970.051377 12836191.150164 22993453.419522 49344103.725538 32021049.803676 19182215.035730 4415399.859 10315564.493654 7980739.299 19275320.373236 6681187.27 788345.5687 27267259.461833 9310194.007 MG(0:0/16:0/0:0) 2925613.077 51801475.530436 18267245.349223 3931654.626 60455675.120867 38148854.920817 39098161.503428 40137541.362600 40104458.326195 6601680.449 4945954.257 11539486.466691 14712334.681862 526932149.943071 49165437.951467 357779392.222190 374131836.454237 41324515.203357 46378934.345413 7848605.091 5908533.346 Tyramine glucuronide 6780939.227 9000097.144 10263431.103484 14760647.932062 5364359.062 4012697.818 5993560.145 5661870.019 5667184.851 4877933.243 39232942.697447 24979763.774394 4331187.812 52219780.736954 7987097.532 40897176.038303 18157346.794782 7327690.383 49404384.319814 7828964.104 96356279.765475 Heptadecanoyl Ethanolamide 175483.1857 1891782.599 1820110.728 571532.9061 22558067.780945 6620750.162 2994098.875 3548108.07 3564400.373 242633.4693 441164.9337 962900.5132 934502.0969 18857773.660388 5848843.786 39163468.366934 14338014.269532 4662123.203 8148581.487 2163339.285 2171283.441 6,3',4'-Trimethoxyflavanone 2127454.154 18960316.373573 4653158.904 221769.1588 38374401.506506 42742020.365305 20616273.995461 19975824.937321 19973063.742298 8126855.552 3107488.517 21717688.104933 1303645.573 63486755.608153 17124396.388264 63596968.227983 40495074.849534 43113193.464318 15658868.031320 2638926.647 16346515.192208 7,2'-Dihydroxy-5,8-dimethyl-4',5'-methylenedioxyflavan 9942601.788 14846232.222141 20143595.977580 12172694.077433 20314850.230467 15612038.231298 33347723.673505 34161819.253040 34162126.627396 52769127.896115 46832831.454895 48381254.427191 83505448.999930 63275959.813318 57193062.394764 23498964.130946 24298383.132210 33248685.174427 29936193.076936 25404874.036555 15245689.637950 E-64c 46263619.402851 194869081.686833 196756843.370247 12553917.863307 59417814.253284 44890096.230542 98187241.476900 98187725.518030 100017872.737098 86995171.563617 18908647.266050 5289655.275 152281677.384420 147998505.074362 197283709.051056 69889128.495793 214459500.615318 149194871.709642 12455880.155583 28087853.745025 136807916.244055 12,13-DiHOME 43803654.056555 157393259.140774 181596611.828632 66519560.763481 28547807.936751 14524728.443422 125722719.686634 123117708.977334 125722863.794061 214257490.053268 86985199.756952 80937393.334426 106062032.491358 224829932.386608 277500378.910802 193416975.352400 109435051.715739 83490765.179055 123638409.399407 103164640.430729 48065312.291163 9,10-DiHOME 16119391.465908 22040968.368695 43934167.901887 18998923.136564 8680527.155 6865105.834 28552657.885503 29265426.888760 28552911.009654 45005813.398552 44639585.333366 20047978.424712 39080525.734190 41681599.990240 60619306.408362 22214172.353930 16944151.344381 17955553.424689 31878307.315786 17776458.657764 8831259.497 8-hydroxy-8-(3-octyloxiran-2-yl)octanoic acid 88314395.761755 194670333.107497 538043665.577965 116170733.176527 67930814.468664 47326210.272936 472514821.724258 472494326.076721 480563433.018575 787891012.342104 1319858707.562470 267043974.967837 948244515.442621 655071329.827192 1182511772.456090 221656745.917507 227605635.690389 236164580.578416 454631159.676109 217632978.239524 63234953.677759 1-ethyl-4-(4-methylpiperidyl)-3-nitrohydroquinolin-2-one 873724.8034 1124318.045 3179262.83 15606722.713436 1274814.627 2500213.651 5699239.888 3754089.768 5805937.231 20179516.117672 389736.7787 14122399.142612 23741658.305769 16136175.413727 13181216.394009 2309699.222 1061882.484 906404.3229 9394775.561 2631918.686 1488869.726 6-Hydroxynon-6-enoylcarnitine 20276614.496907 5190098.769 42038544.924948 16615796.843902 5045926.17 50061636.061966 21513015.197493 21513211.342576 22130950.526457 29323829.739656 9502246.12 4033188.459 11863069.929994 6957110.849 14148187.798930 22584540.546983 1123570.079 31397872.325519 1496724.41 8322184.654 20248869.622488 6-Hydroxynon-4-enoylcarnitine 196483917.624207 160190363.656337 218116552.353876 126987228.883434 87131304.300099 113299969.981588 185728513.789099 181029552.815222 185719377.057221 228930446.321916 156074731.930732 457000831.690893 125180930.801748 260953517.405519 162911766.355874 143851909.055901 134306501.690069 292411420.011169 139986484.982770 136660107.579880 383368518.345776 Ala Leu Leu 8753706.808 24766194.975318 16324614.628321 2302960.892 15571470.401023 16501627.122340 13079858.599061 7353310.648 13075562.169952 2189403.561 2605034.443 3408189.223 2516457.752 20113841.408291 4246022.722 21584709.700666 14731704.280990 8743673.848 4677550.072 4570408.69 2646685.827 Dehydrophytosphingosine 2604197.938 6608993.315 7696218.791 3774621.416 12599232.233193 42435994.491692 9602807.264 9275382.523 9599437.736 5777737.188 3942264.239 20790438.172542 3903941.017 33053104.681038 21857146.061323 30942330.416889 23362267.725184 17153789.833789 14879999.033574 4445123.774 4863556.059 7-Hydroxy-2',4',5'-trimethoxyisoflavan 11081986.484018 10348694.623686 4762729.062 9376893.648 6918971.252 4761606.617 7941958.262 7757722.965 7756729.957 15974990.138078 10254608.614390 7655337.031 10013591.633337 2399320.588 8807399.061 2400521.704 5299901.398 4275405.014 10014963.180921 17112724.770246 8440500.877 9,10-Dihydroxystearic acid 12123907.563389 57650335.969526 106364024.239411 13572139.138491 18398793.726915 8154352.947 76650742.066634 76063139.521340 75248518.734357 98966242.764274 31419179.138036 31084108.817788 68784407.546660 133300361.776217 219297294.646625 160443492.475727 95621346.244707 58595455.170431 101916192.093087 32891704.873946 6168165.644 2,3-dihydroxypropyl 13-methyltetradecanoate 0 3743318.854 680723.3291 89998.76263 3519970.348 5726052.068 3454076.216 3644543.946 3638984.564 914801.7377 424985.4925 2208197.802 295810.4364 10678023.822707 4651583.824 23746674.556321 8242420.702 5497841.103 2717024.964 305284.6386 585745.3624 Dihydroxystearic acid 0 7713838.85 1951896.711 83110.33103 9673942.097 19075778.500767 7217553.877 7313588.109 7603000.276 2441332.924 376219.7404 4358475.725 774083.9616 25273402.262465 9548277.479 52708659.012148 28541850.233745 9740954.571 5931003.778 911163.776 1927894.249 Chimyl alcohol 27796.1215 1972353.498 1686836.489 123654.2444 22650405.268012 10950293.376878 4057810.657 4438241.923 4409526.852 263004.6106 76470.24781 1685656.734 123044.0201 32933753.817669 5933789.922 12836343.640212 15622215.382734 3335791.874 2900112.889 2503999.278 598677.1626 Ile-Trp 1783408.294 1361091.118 10406592.750526 1249459.347 16386508.684272 17039809.156825 1277789.434 1314948.256 1279802.616 1722704.209 1480000.608 1217327.859 3060747.077 1274793.146 1560935.253 9498594.974 743006.7776 586494.1545 3069647.139 2293422.869 776928.057 Ile Val Ser 10722805.587253 17123817.965692 18237879.429335 7184665.951 7185613.156 15272442.770429 7575653.304 8022337.116 6566711.17 6883887.491 7134779.084 8933496.397 6574094.386 46324983.664884 18569708.085618 20649767.235795 15949079.162716 12855382.877122 3286020.468 2221712.63 4494787.837 2-benzyl-1-methyl-5-nonylpyrrolidin-3-ol 3097754.005 7586973.904 5712395.537 15757641.997204 1314689.631 2126646.091 5887832.356 6057062.23 5884757.484 662402.9838 600484.6028 467372.703 441687.0737 2257098.832 307101.3144 15408257.934375 3890178.117 3679747.428 21292060.342577 13597034.772734 7017495.802 4-hydroxysphinganine 5377027.609 6027094.357 10726124.885837 280100.9243 31086569.833576 128519100.230901 34937053.782809 34273943.667219 34274012.201956 15865577.471830 7412469.599 47991510.237432 6716893.092 101485335.647779 22195500.113172 47610929.054909 10491281.160934 49903458.950418 42038927.029800 15050265.143807 38162930.559464 Phytosphingosine (not validated, isomer of 1697) 310093019.832094 388416157.323870 130716188.488598 165507182.682220 723540596.104496 485000771.471402 346123143.286088 346119084.521535 347700772.761798 176780181.175246 192978978.164133 424935116.517395 126430797.173560 667940599.530543 176136675.357344 655276891.162630 753594761.813029 652491864.891141 288461503.068668 154377111.690031 442226105.529174 Erianin 9341222.927 13467112.428803 19966491.253373 6809245.083 5425192.938 6786036.151 11663586.506054 11075003.939262 11074461.577155 9407816.257 8346060.997 2018792.014 8657290.543 11529429.605672 13712167.229325 20502022.628337 14155073.444735 13639560.937513 7162854.597 8204488.944 15015576.849509 methyl 2-[4-ethenyl-2,6-dihydroxy-3-(3-hydroxyprop-1-en-2-yl)-4-methylcyclohexyl]prop-2-enoate 32101482.090334 42721092.118714 70432111.650232 55172673.816408 12830370.932452 18594343.929838 24927551.679491 25035322.755222 24927361.298013 23888465.491720 24056495.208433 16966950.297014 25313219.421393 7344206.442 32251071.591333 7592061.62 6026730.067 12087619.876164 37048078.328806 49051736.016863 26086296.100563 Ubiquinone (Q2) 22562581.621043 32015673.018273 46637616.422807 79794190.336989 34568347.742993 32939298.590005 55310556.771625 55296422.803177 57427621.294450 40134101.278403 55930970.766944 88735862.337766 73567137.341370 30638509.967707 102691527.301892 29772486.661407 28624085.742609 25196596.571341 70613750.122553 113293071.473580 36483871.942269 9-Stearolic acid 16189022.130509 25630271.528662 37521351.057956 59071657.822431 8476583.896 17560829.619247 23392324.225424 21791621.498751 22009911.935645 12987627.663329 4385612.924 4167682.417 9784109.654 23229725.010162 7799392.532 43383529.070724 23411239.114102 20158411.034013 67060315.866019 24912317.327343 12840991.103141 TOP9 Psoriasis feature - Unknown FeatureID=656 1885968.397 4505379.716 4876075.923 4923630.26 3133117.924 3204098.096 5706676.183 7957819.998 7946089.446 5555702.267 7620398.08 4843257.799 23710961.500316 8338691.386 23614613.705261 6949567.3 6537034.966 3952079.886 13397055.708763 11653956.280734 10662820.138826 fuzhuanin A 15673841.918897 35698869.794393 29334101.782499 49554667.585484 1391615.237 12698926.143259 31360928.800498 31360580.429699 32020730.815094 45632300.533547 101754394.087189 45765665.863365 37078817.082709 41234332.115868 61302726.515310 50183785.634990 34094837.180057 52594381.972804 42996124.346729 52218211.159376 86767258.613588 (±)8,9-DHET 555978.436 4822491.709 4342943.673 1507266.129 15775894.820465 7734206.574 7773755.303 7848135.301 8279988.023 2940687.939 1585772.222 2273409.936 6649054.852 33145734.812817 16357545.965987 28188568.733555 18444270.382247 6268342.953 8265488.17 2337661.665 5121647.822 19(R)-HETE 10383757.397452 7439227.274 9584400.92 11000368.705731 11392598.749663 9692907.815 9977571.415 10358198.723648 9912330.239 9629302.676 10980583.882982 8007827.825 10919244.769756 4591663.237 9721433.419 9718681.164 7551522.028 10856780.950179 10743261.017475 9859995.933 10283966.213494 4-methyl-3'-(4-methyl-5-oxooxolan-2-yl)-octahydrospiro[oxolane-2,9'-pyrrolo[1,2-a]azepin]-5-one 444908.9246 8563503.525 11588381.529193 12194999.210081 3711362.709 7551237.649 8801409.835 8803904.705 8600852.247 9876864.357 6872199.086 5154572.331 7480594.257 9216193.833 11794087.271046 15708551.957308 6813296.589 7263338.328 13441461.853774 8762855.241 5455881.686 Dehydroabietamide 20665875.184468 36019238.996772 50624487.553134 76857827.123479 9040293.744 21297972.193720 50981155.358066 50979610.328471 50474078.772270 78751654.778055 52836105.168040 46794820.971776 51010696.348988 35378812.317324 86420315.459751 76980827.643149 38450935.082716 30640438.398200 111121065.384420 32264605.591188 18106304.922424 Alpha-Linolenoyl ethanolamide 4938203.797 10073343.643134 10273457.009387 1836373.586 7179435.542 4316965.651 9133066.837 9839463.318 9837420.177 3883521.188 10542909.724941 15304957.337384 6740657.826 28061134.211003 18693275.170775 15573864.088273 19522654.742727 9026063.111 20144244.262814 5350859.354 5212043.148 2-[6-(diethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol 16018152.264425 44679955.441387 51949141.775682 63513856.606811 54533627.837196 146241854.237459 73993385.589829 73569234.602713 73993861.181814 46109912.966668 48615288.683767 56300836.892797 42790749.339758 53626486.098856 76573300.414498 66696017.545041 54402343.896314 45211882.888895 108445259.168095 127467789.180392 56294833.682268 1-(3,5-dihydroxyphenyl)-12-hydroxytridecan-2-one 9818752.364 12822457.908672 5447477.033 29532575.603900 7752315.259 5905068.31 18069857.164074 18067127.723622 18748417.423125 18235406.568688 10979056.369332 12343481.869575 13280151.690912 26768858.047948 29090677.096066 29417180.583184 20918440.635925 11874962.261543 30061257.646037 14319413.667092 12274319.503120 (1R,4aS,5R,8aS)-5-(5-hydroxy-3-methylpentyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid 10831007.509113 12368471.326222 27850937.793130 17239351.738333 2597475.467 1986399.168 20919743.716991 20545119.619992 20544402.046148 39948588.810023 41715709.567479 25129102.062690 34813107.075065 20695277.317524 47475453.005468 6586981.786 18271232.423211 10768494.285098 13116736.275512 25577508.498892 11222328.455956 8-HETrE 774949.8223 21436400.946636 14303680.179188 2624567.002 5161346.22 3005852.382 11737802.086637 10588456.412086 10573549.060231 6179600.638 6652680.547 5052606.857 25955153.164911 28942207.324545 16274527.918427 52074620.655604 37955072.012208 8986273.564 9603237.16 9076158.595 4225780.097 Jasmonoyl-S-Isoleucine 13981874.155204 2102168.14 21473905.206586 41622884.824384 4423142.305 1575739.422 15122623.954377 15149806.683339 15114044.477733 21111600.346640 27903205.351830 12345486.464230 17883146.823899 0 44087715.263560 355394.8156 4136335.112 3371398.66 9337592.408 16607887.755512 4932155.097 Linoleoyl Ethanolamide 25697400.785550 137791165.913262 55123141.723657 8909826.408 126635485.017479 79644806.554520 129203781.656113 129290552.423394 131965871.597432 54921416.820327 49446251.968480 203396103.226229 42118825.604147 496313096.757933 300391759.971156 263648662.490192 361192616.318205 136740030.662182 176703767.504825 48161244.702398 52033595.265230 Dihydroxycarteolol M1 5438751.329 15197899.527412 17688450.277285 10059425.109668 17659565.117162 43319132.924740 23303920.875730 21788038.106691 22243639.274797 12055925.857985 12452617.136797 1282943.427 12014892.875729 19431546.225072 2595683.618 29919224.187195 24094548.518431 20552320.530630 37171209.562101 35229510.001803 17399003.556218 Dihydroxycarteolol M2 13359573.337936 13659114.971035 34216786.024760 16470997.452342 6219945.596 3751051.921 98900693.443874 97699383.994439 97689136.814721 118300487.323345 154140764.774312 76260782.293815 115936574.674542 459546072.065378 406311983.278436 46362358.610854 24989299.646306 18254098.835721 28382129.746809 17935563.672176 7861406.851 (2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid 8804246.552 3546051.794 23721460.820779 25570872.056060 6647118.736 16484175.914938 23672354.815107 23822231.089990 23192929.486114 25871478.634014 23089600.971273 20055524.868893 25612203.667976 23375708.643094 42855801.251507 55279075.952948 23475219.974332 21298970.599939 62530942.525825 33801197.637077 13837558.485532 (11Z)-8,18-propano-retinal 2368948.865 3192935.74 6627769.035 3941889.98 7032031.952 6472063.741 10541985.624607 10158993.454691 10536763.441051 7434854.806 5438577.987 6286079.956 18481247.326379 10434635.001703 23632813.858450 9285208.69 1565411.609 6085560.674 6675979.832 4538879.001 51028814.353392 Urothion 13081501.331130 2484751.74 8784137.11 12870880.799933 31477085.497494 60762149.975485 12803801.299855 12802894.940325 12675265.954918 8866727.106 14172392.019145 16131823.662019 13735866.763198 2525728.074 10670671.390464 8776025.221 7139543.728 5683897.084 19501393.896067 38671934.460215 13674431.967599 NCGC00347573-02_C18H25NO3_2-Heptenamide, 7-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-, (2E)- 9230328.871 8882817.894 32304470.173785 32203228.216296 11155627.795982 22437005.705098 16620308.825886 16244207.355500 16620061.311721 12031413.732656 9444654.91 5319312.629 3983263.61 70001073.411862 60634314.322997 45019666.497851 23916781.793063 10809067.272459 9061285.013 10602097.066200 2514059.379 2-Aminoethyl oleate 2926160.843 77956625.118672 39507790.699367 644432.1397 241926710.149632 83835508.444021 97891453.412610 96161000.782483 104640831.131177 26501795.069593 10756490.857768 81006074.230739 14129976.683949 399207653.628054 163316306.951582 361312225.544702 285274712.168318 137033780.099696 129720936.645348 15334978.022360 29951497.963459 N-Oleoylethanolamine 462702.9142 3530295.395 11296462.359430 230587.7428 59222970.741404 19557339.130284 20348874.699097 20367571.494988 20934300.166654 7679539.09 3048358.743 16471329.640641 4730072.966 50527708.089019 39568794.135200 78432475.806726 71843642.761871 28412055.157644 32560019.957014 5213807.746 1114275.292 amyl amine-C16:0 28265.56516 3634893.958 719778.6287 29318.73653 7165509.954 5488200.955 2732594.181 2786278.419 2786381.588 468591.537 52585.46292 1953134.794 86738.36993 14137044.926711 3835510.174 14331730.433443 10299625.329676 4059120.484 3195677.119 104526.6954 634387.0887 2,3-dinor-PGE1 25598755.038786 35616193.065904 35838873.949316 17067175.007717 5221436.042 12390481.296412 31924633.846422 31003456.535104 31924103.612179 25787880.171734 24260848.995883 19094830.928961 36810673.134741 38768032.953524 44963794.468829 72306539.226607 44113836.143435 36003468.016741 35020844.294030 21149218.176082 26075163.560579 (Z)-5-[(2R,3S,4S)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid 13146975.121997 23902532.975666 37406335.547053 26651554.354600 7861421.975 13746058.802699 26955764.625313 28012133.971636 26959867.245291 28563407.918731 29855863.407123 30166107.827304 45951179.476023 27588478.427974 41469043.109082 37285650.700665 22299910.866914 18984980.189055 40010249.964248 26611028.164513 16097525.216790 (.+/-.)-8-Hydroxy-4Z,6E,10Z,13Z,16Z,19Z-docosahexaenoic acid 9387925.678 10818889.430159 78938189.649347 26705688.142626 17290801.325925 57660830.300279 40149612.765172 40340406.148839 40193027.668759 32503078.080969 76282989.204244 56918497.013122 85467076.823961 58004004.753374 49029785.937384 41206845.084601 25296070.212511 7631434.774 46605918.181039 17209518.723984 13936911.852177 medrysone 8943858.288 25680179.614718 62709734.055306 18005710.274812 31998560.172169 56039670.429553 46102501.393968 43809982.749186 43813971.585841 30327874.027017 40097898.030573 46288502.942290 69246052.810977 61552498.545214 52284840.721117 58970077.840722 41385695.671902 26566304.691196 37541574.271769 22176827.964171 20494768.782525 Avocadyne Acetate 2710654.1 20057467.285407 11912354.102153 1049949.11 3966947.475 1581639.061 11251445.676072 11238831.389395 11861931.519093 4101723.721 4468626.263 2634757.617 8303848.455 16280232.565409 12594027.975320 24912209.622317 33505992.918217 7338447.471 5050511.963 1130398.74 2390245.192 Roccellaric acid 2267307.946 15525101.970743 1023284.488 1625176.327 5425776.798 3351616.747 8173540.729 7716835.175 8179470.249 2252261.351 2349654.383 3331416.671 3781119.655 29276507.780370 4860266.882 78702480.319119 36355917.556321 6490258.553 7400879.334 2545632.33 763289.2552 Neodihydroprotolichesterinic acid 780015.6843 2933791.684 737753.5921 672487.0299 1781398.855 1082199.373 1232179.655 1232400.362 880412.3055 1118952.283 1614843.324 732396.8353 593439.5411 1609124.911 1232468.746 1031806.918 2477845.541 1467201.428 846215.7732 621704.6742 253966.8797 N-(1-Deoxy-1-fructosyl)phenylalanine 984875947.436169 1462338081.073290 1472408155.052540 391295042.506801 446686328.303057 473933748.231592 1202135371.822610 1186492814.988760 1183443116.750220 1243759300.605750 1001551648.593550 721587492.987214 1261695657.170600 1955653172.599320 1859634946.666390 1766741802.661810 1105883293.052540 1195108272.911510 996534297.465619 1596607396.708050 607881660.726903 N-Fructosyl phenylalanine 12869160.088296 32584121.426891 39073246.800861 6330471.057 11695095.001425 14874913.461035 24875778.000196 24874648.646525 24233427.147340 21447947.262864 7807319.545 12222239.660156 33917926.031616 43119885.902678 46195533.601366 29280289.463148 26139207.003791 20756998.858510 13419375.384314 28375398.675356 17835672.629059 Pro Val Ile 200166.1865 3589716.792 6631973.215 2016977.209 960121.885 2006960.58 5253766.616 5258756.094 5114101.698 7617993.862 2530714.253 4423717.374 5706510.072 4739073.669 8540618.949 6074353.148 5050742.37 1810991.208 7852091.071 4386657.127 1670470.166 Leu Pro Val 5003208.281 34388046.401330 24220071.898770 5983944.934 9795601.012 11990554.695569 12126354.839354 12346250.155623 12342730.337598 7959580.829 7533291.808 6429433.994 8967815.889 31431467.945660 21731705.304395 17432731.623781 14841039.592691 12715798.344810 7119887.992 3384847.216 7571822.721 Stearoylethanolamide 504387.1662 17909932.465803 12388558.843915 299666.9906 123835401.399858 35057400.743776 24505332.239280 24661289.788925 27532126.116225 5746173.159 1338478.632 11336425.713215 2546568.692 112021912.871113 27766835.403528 10220328.813009 83395265.311834 37566011.546852 29930859.496809 2974286.149 8781084.995 N,N-Dimethylsphingosine 484930.6361 19028995.667769 6321304.416 96570.48471 141817987.128314 210137421.239681 35692468.132786 36195444.515888 36185444.130639 5462450.357 515076.4776 17814588.593426 1551456.133 113243419.701116 30674407.062074 101505704.958606 78506257.941911 42886422.825553 23802395.626495 5152914.471 11307579.393432 21-Hydroxydydrogesterone 3591596.999 4150836.981 5800019.144 1648185.463 8277985.166 44943369.741510 2605238.61 2625020.707 2605673.366 2290819.113 3621492.93 4352995.622 3328705.193 5356181.842 1738726.981 1375896.271 5787986.8 7189111.924 1455288.54 1492668.766 2913823.395 Corchorifatty acid F 14850396.163675 89563394.766591 59725928.227587 35177298.917833 6385699.015 18442541.744743 48671844.039010 47750566.923434 48518094.400914 33996161.587941 17054229.263786 21176062.618075 60388470.139070 25481413.392404 41571413.610160 104683542.318719 75928063.423631 41434655.828647 70187686.512972 25863782.581987 25905669.731525 9S,11R,15S-trihydroxy-2,3-dinor-13E-prostaenoic acid-cyclo[8S,12R] 1901733.367 75783680.056090 38997150.608128 4725464.632 6786770.869 4235643.759 38605235.034846 38044508.826490 38608322.952879 16845730.165426 24861817.591245 7322246.508 51052787.685790 72984560.840113 85298082.961206 133662812.549511 64773711.445534 19750930.834876 15351160.687564 4460334.889 16259711.219994 Docosahexaenoic acid 3165800.406 10844057.881046 37375461.411189 82251395.209950 30190351.636839 19681151.195102 14929884.029111 15533466.476094 15525999.807926 10127560.437494 11021673.522446 9812968.917 12875698.758896 20043494.564846 17088378.884646 21992894.695477 11382189.157320 11016131.400410 26650034.735265 13184343.122262 5076652.369 5,8,11-Eicosatrienoic acid 1638854.706 15569006.396205 2919564.765 2044114.552 27175470.283439 29802647.534063 10736156.492714 10848176.834050 12051102.315753 791220.4376 1145305.705 9110164.835 624923.5783 63968097.412561 26147648.957953 25660473.347667 47158157.429081 7128479.827 18181350.180703 2489132.819 3748967.799 Avocadene 2-acetate 36297656.259899 85824178.393950 116784738.347848 28969883.519255 35933005.499053 8680264.774 122745407.583520 123035217.647709 133251590.998380 184997064.830174 312650817.128668 77063733.492144 302112616.613614 308818937.206196 138019860.522643 79216972.386096 135348633.303880 59761248.945840 144884396.448076 85734738.408641 24172619.970626 Ile Thr Pro 3271250.946 12955898.766642 16605909.366893 703140.5017 5499981.542 4764588.863 9199700.76 9200627.444 9318669.642 6784946.823 2496866.989 695892.8186 7611896.119 33629188.637834 16210327.281786 3464061.842 21081890.200132 10948185.545724 398368.5121 976561.0888 13809462.638014 Val Val Ile 6157054.34 28360536.906274 16749099.492622 741798.3344 15482790.639688 19266355.305581 13961133.500328 13961658.170955 14336803.091916 2005527.767 3450705.787 5745237.568 2741901.926 46052955.328609 15467786.635571 29447334.451348 22719075.807681 12699140.726671 3808007.948 1492063.527 3261075.489 Putative (3-hydroxyhexadecanoyl)glycine (aka Commendamide) 8878600.493 22785288.128220 12174957.870596 10594719.942391 14250386.280319 53581170.280884 26177998.483186 26197269.645986 27359737.051094 18186407.783236 8582429.395 32542116.835331 10309462.120793 67938283.040494 61624313.498298 87060355.078165 84207998.961502 27398733.620676 38013288.466176 8786890.655 8653078.764 N,N-dimethyl-Safingol 1497513.902 13224513.292681 4363932.099 1235232.967 52592596.798824 102866835.590790 20152222.768393 20765911.504085 20748246.609114 4167995.146 717736.9105 16915841.157585 3041732.231 58338828.184895 16659542.533051 45850942.932572 30893932.474967 33127524.613122 12282166.054366 3111138.333 80466034.976364 Deoxycorticosterone 10139480.661911 14419091.055553 26830902.710606 18795305.817181 17977669.079587 27537433.946650 17939565.973591 17952799.408187 8809285.766 26946300.735861 15882299.294558 17538516.129927 24206704.960163 28112510.459630 24938892.636771 23738943.535853 24126507.047159 17296445.070808 24606736.672609 14833508.415978 10262657.090903 9S,12S,13S-trihydroxy-10E-octadecenoic acid 12497397.834240 30409303.206819 3009489.013 8300788.278 49758686.708914 44189180.169660 17140416.482751 17018250.703617 7757031.169 11052176.429634 2896193.74 15296337.273782 8072333.219 8354413.608 5284051.037 63229197.351751 6215646.347 21772394.380413 5707183.16 11671858.609062 4444316.901 MG(16:0/0:0/0:0) 3003476.526 13761743.233116 5569341.406 2774461.571 24817464.872921 15277549.040300 11859063.990463 11927205.259246 12423302.064104 4440577.601 3425151.882 13071876.703934 3777021.967 30301491.480970 21635647.081664 39931132.499568 25560283.388488 19197677.652456 10190104.855444 5520240.136 6733783.846 Glycerol 1-hexadecanoate 2409943.594 15770626.209117 5343041.781 2104681.318 28508950.138776 33356031.903421 17836618.444509 18430518.135824 20737011.613011 3781981.774 2677387.096 18026205.746951 3179338.08 37447247.036279 42676572.101398 42503792.232161 26178807.137506 15687359.776002 17968893.086436 4658800.145 8154177.288 1-Monopalmitin 14721884.092183 35529564.939270 92372777.013169 9655398.729 14086442.284124 5928130.917 11538529.428291 11442962.571757 10547492.932023 16873371.904017 41730896.782285 46702712.939551 8523542.751 2837173.192 8043242.193 2614395.057 19677371.622422 8488588.873 1203954.617 96367828.293048 9145186.608 N-Acetylneuraminate 29150077.813830 24169155.502252 36938875.161562 3455925.413 35449242.487569 34048844.631984 13077735.997873 13080965.258798 12703427.329745 5858620.023 2726053.126 5637212.381 16721564.156130 25830826.703168 34220923.614490 43407055.172877 31635386.014161 27498476.292866 17612157.337181 29932160.483779 57984339.358308 Ser Leu Ile 24238724.849930 34618613.258110 32070270.590666 19341602.024666 18599735.084556 19894308.232558 17281699.049665 6806788.248 17318561.389318 15581126.884596 23439845.609722 19827314.380532 9984389.11 23133886.979554 27211524.708087 9335724.192 16765702.020532 15280666.765150 13953051.213428 12134376.393436 9562415.775 Thr Val Ile 7990614.784 24206033.267008 17208280.541553 2043369.569 14218511.983780 18187821.134976 12631468.960602 12274561.493214 12278250.000191 6405000.763 7646239.595 7982320.207 1858138.148 32459214.049445 17449795.832940 3563196.392 16361687.748558 13697448.054146 7164805.528 6612131.493 5605739.908 Benzyltetradecyldimethylammonium 479758.5827 7440166.858 857772.2143 41962.31336 2092831.799 1849557.258 2818635.306 2723110.582 2818605.732 1082632.92 2658495.271 513671.7032 891104.8741 4945629.332 727848.3441 36550050.457304 9020276.642 2818772.135 3721546.056 170316.8932 619582.0448 5'-Hydroxy-3'-methoxysativan 9327429.754 17308364.043908 15702334.823863 13441363.646719 15706864.721021 22529777.330410 28589273.715799 28580890.389617 27300280.359569 26095733.677643 21298115.243213 34391216.395834 45840177.379565 35807680.786758 23748820.727200 21051759.109098 30432390.194634 23701898.682729 31191203.224148 25115395.571961 12426497.107467 Isoxaben 2649462.091 5683827.879 16366193.086313 7534703.354 1760529.035 4716356.451 1775981.294 1940162.487 1774083.075 3265609.403 3142276.967 2325370.306 2140086.239 2401529.351 4347167.761 3455235.452 3914575.877 1934146.37 2297482.557 2368559.535 1937507.317 Phloionolic acid 58742430.037262 81373415.505906 157948895.806354 69912201.679121 27867718.347860 29224757.457657 98396666.882782 98396661.957578 98365629.294727 171327629.147940 158706628.422254 69819957.204585 138089811.347340 146905021.358669 210946291.088257 75602304.153079 56421011.190916 62145339.044096 112749308.588854 62847457.922096 26876387.199137 Carbetapentane 3791070.594 1211699.41 11095955.938140 3724324.358 4355974.713 13745898.093642 6382489.146 5382102.417 5181836.761 10616897.356601 1981252.074 1461704.133 10114826.248681 10084416.019401 20789341.533146 15963030.595303 6086546.085 5212969.734 19146315.868011 12207928.000580 3470403.47 2,4,12-Octadecatrienoic acid isobutylamide 0 15677096.270651 1050048.538 0 4252449.69 4775551.887 6414782.607 6349632.017 6229087.78 60678.02292 0 1039343.681 0 14160765.294216 652159.8052 89887124.753048 18376321.757194 6478531.182 2388058.256 0 557419.7307 Lathyrol 3372400.993 5748817.072 9788722.452 8252909.785 3481716.585 3881273.788 13088356.584596 17104026.316545 13352432.975169 24005136.478978 13116014.071787 12533534.994815 20760544.929452 11057162.960528 27047987.628763 6003825.017 6043765.632 7294042.842 8064617.926 13204403.231763 10622517.498048 lapidin 11408045.141409 12839574.915014 20898589.345105 20350970.455671 8303110.924 8159009.956 20590906.636882 20683105.739250 21724906.925487 37122678.172965 34176515.867064 20706806.405598 31624485.205155 31461570.074281 33808763.846644 15561275.204090 13336358.182241 14620088.280611 9797564.523 21508071.662618 11861143.662220 Eicosanoids_8-HEPE_ 2784561.455 2726067.039 2951233.142 12501337.890567 1086074.392 2591123.857 24554533.239877 23908766.926171 23906987.712143 10264130.578508 36231189.885673 17391363.422188 12225457.947012 157973033.835973 120809704.819525 6384342.561 1947210.786 1376105.803 6065029.761 8310793.327 1869580.232 Eicosanoids_18-HEPE_ 16467147.359063 26573609.788053 54599204.664151 50240604.119688 11548182.849652 22456955.417612 51534786.731434 51567884.725076 48046053.734949 54261844.530761 62932669.007742 39285845.099799 58196588.432136 68679563.638487 122170703.131705 70409653.452750 31224852.973895 22367838.199661 52324579.201154 41271196.743043 17431091.445286 Eicosanoids_12,13diHOME_C18H34O4 22538521.881250 35231024.289267 76377518.924742 18287789.302393 5305763.863 0 72304655.034020 72300951.958515 72947456.180091 139968339.958304 253194020.238278 52242087.166442 156294465.125750 100389342.170285 141835434.236061 23994907.895186 35820881.134888 46348007.239652 55664155.152154 37579870.072436 12365096.766420 Eicosanoids_PGD1_ 915577.5142 13397462.101242 21423219.957416 49186598.836052 29064694.995477 81950732.855499 3393716.352 3976233.884 3460702.701 20416319.890483 13670563.121961 25816916.107063 23755827.022255 19541891.939262 30187080.264732 13969391.176627 4392890.461 2079562.996 8529638.179 8999186.472 4988867.514 Photopyrone G 3631998.047 73329845.878513 23910711.941805 2669341.919 193116421.215455 98220417.913294 74486228.950529 75003500.423888 78748649.102993 17667039.199177 13847743.045491 131712319.281367 14874110.149952 149332744.253833 280677640.042902 92465528.058602 145305251.371623 73304536.612441 96777858.876476 32765710.220659 35727904.842622 piperettine 2615918.337 6115304.147 3251582.612 29551470.532691 2949529.527 5026322.674 5398112.875 5415747.661 4344903.428 3785466.873 4469281.772 6494213.247 1661343.181 8822269.414 17628089.750109 11432984.238710 5355871.561 5052160.348 7964896.309 9117522.619 3785735.047 13-Docosenamide 75830445.138735 140968064.916698 69685607.548729 73069441.022061 145855656.611885 388513191.534193 272282883.303088 252630609.435209 280577407.706266 126775682.139588 47879751.580687 173759914.195957 67872197.500760 407296169.304830 89995662.059077 609020374.574827 1407647053.239760 1119649717.872400 103345154.828918 55710079.721018 80024421.761257 13-Docosenamide, (Z)- 16684794.502884 40438118.510764 10688995.623374 16683212.029321 14219341.554170 34363715.967174 18073497.421626 46367678.753790 45448236.762692 7936479.201 11010704.288947 11899457.069501 13236128.441443 12663214.998121 10765704.378757 16754531.484538 13682879.319872 14400810.873197 14947285.318520 13535341.767513 26802156.022465 amyl amine-C17:1 17267757.421202 105896803.439584 27581567.968420 26348897.144518 91603382.951816 29367195.301434 27384473.230705 77163216.694034 76172825.238875 77881631.985307 25562718.003176 38179552.538971 45038546.247360 32172315.900098 47117255.066166 55264580.058671 93668123.679961 35974526.340324 41623916.742540 11789008.116331 68458609.456547 Hapalindole A 7080073.236 8345997.024 7496572.63 18492048.710356 4536850.687 7131551.285 7555710.672 4699261.606 7568419.229 4117363.445 1160425.077 11870916.386914 15469911.272343 5174982.221 19519005.380105 5808521.575 5957650.721 25883880.013647 4407992.69 11851012.090417 5707639.29 (R)-4-((5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 34445040.285926 39670096.762645 56950548.480395 95380005.264955 92198816.000664 85864187.030353 91911867.137524 97413627.016650 97362344.089541 108497839.327145 41243745.854489 118940077.234924 64531609.876193 128382337.887757 107998889.365112 88807164.804343 51219465.466758 54896041.025642 173385975.601740 112404503.991919 26031732.822568 1-Palmitoyl-2-oleoyl-sn-glycerol 955353.4523 35125525.998892 7622831.568 1442297.829 67532323.867926 24990113.332610 27971201.198511 26923622.267484 28168636.877384 5096890.037 4795846.706 74842445.800706 5049799.745 94259325.957231 73977605.662629 36198109.138804 88028182.733391 28352030.343735 29988111.508917 7227494.193 9256750.674 2-octyltridecanedioic acid 511510.4406 11595097.484264 3466583.7 932854.3593 33462320.128809 16264950.703245 10921670.288995 13375170.356047 13219569.309960 2768250.353 3709374.382 19955929.973656 2626184.533 26759275.946462 26785149.592626 16166700.620532 28430309.095772 11008645.101896 11263765.944654 3717639.382 5082494.758 Phytosphingosine 81554.01512 1627696.671 324808.4088 118127.2473 3160759.453 5070469.369 1772267.522 1120516.599 1994886.424 884054.0824 199772.3279 581065.3984 284665.7819 21788997.120345 4228097.803 19721478.475828 5357257.568 2222653.837 1400119.696 1501087.886 0 (6aR,12aR)-12a-hydroxy-2,3,9-trimethoxy-6,6a-dihydrochromeno[3,4-b]chromen-12-one 0 4463939.038 7966610.918 586611.1366 5752928.901 12261775.132005 2414738.038 2389934.708 2415018.779 614819.5959 0 0 0 0 0 3445963.733 3425316.061 184744.636 0 1503730.292 184111.3929 1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene 25063703.077191 21264579.663713 125483270.582369 33090514.917076 35812213.487906 109678056.750033 52540934.951088 52539260.172401 54253966.484321 55376074.655018 57275027.303481 81975062.622629 27926161.838524 37134701.530079 61767545.334598 75800167.262202 37008224.068679 22372442.068951 25820645.552323 30266049.407617 17369733.726572 (R)-4-((3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 4301165.037 10804157.805907 5617336.887 4993075.615 23529415.653662 28299430.984834 16586012.961304 16605864.565972 17297212.164121 5148795.91 4255030.501 9689399.138 5503200.232 43255176.750991 11701960.231917 41017809.969470 27123980.849132 16937625.512637 22053325.562684 13051468.013313 7667918.485 Polyoxyethylene (600) monoricinoleate 184345.2924 1209021.83 833522.295 283841.2512 3235719.043 2206176.767 1700870.605 1702497.831 1841598.391 221780.8331 1838437.86 1151022.106 688555.6798 6220623.772 1339347.401 27893577.890426 16454262.184503 2778641.677 1266178.925 1144113.118 972302.2122 N-(1,3-Dihydroxyoctadec-4-en-2-yl)acetamide 0 596125.6031 987114.5775 50543.46557 3822818.503 6135400.248 3516337.656 3514850.01 3889537.071 340478.701 504791.1496 568292.6685 55945.88784 17277935.186831 3879457.117 29737591.790471 9589014.505 3638810.746 3497099.147 280597.0225 914271.5193 3-Hydroxy-4-(Succin-2-Yl)-Caryolane Delta-Lactone 786844.7605 799600.75 1805611.83 2623305.398 1258977.872 8607333.18 897460.3786 942341.7408 1068749.033 7022543.88 7643743.946 4340506.279 1944457.192 1730016.278 3304810.416 3823017.421 1086894.616 4091454.791 3710411.127 1136765.471 2985574.131 (3R)-3-((3R,5R,6S,8S,9S,10R,13R,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid 23659891.580678 42975099.341605 51516516.991897 71124320.868089 57232543.190049 99447735.625062 68636582.012086 68640102.659976 67716040.140698 55579717.121601 35837321.371428 65181041.160273 43558166.979232 62556285.806922 75426121.864050 87259818.879741 66797755.453855 60244991.903224 72363984.855829 77332370.625885 62259327.127869 (3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid 28939650.579725 93303187.225507 93276041.325073 82669641.696265 81637188.826667 140296628.400775 105868535.913628 111494314.546514 111542086.580937 78442142.426210 47174910.189192 87432619.359421 57992676.285605 135419673.920938 100471566.540325 152638706.018819 102801226.478562 89160608.253353 76276452.632803 84974638.675433 66898882.266579 (2Z)-2-[(E)-6-(hydroxymethyl)-2,4,8,10-tetramethyldodec-2-enylidene]-4-methylpentanedioic acid 8937550.605 3330329.236 6226170.721 21963984.691186 5914405.287 12319628.924925 24318816.029517 24318620.825286 24816862.425299 33432644.973857 55225411.012070 43893358.190529 61750196.185124 31419571.610159 31479401.557710 2238305.746 3125312.013 8342461.286 81350559.163079 21344008.860085 5596855.286 MG(P-18:0/0:0/0:0) 3956890.897 4932917.203 475849.5899 247669.5452 25324983.407670 9187676.765 7320135.275 5811227.685 5879763.57 5976503.147 2992131.903 1422724.272 164677.017 28373233.773592 5561812.255 12214762.568764 15465966.122111 2931395.071 3157800.427 419406.9228 197874.0823 (E)-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid 338549346.910040 571947255.707475 570333996.326449 133776759.361448 163690096.837766 166504859.931921 441023390.798043 444577980.495667 444574902.789412 418622589.205424 343316445.974918 281623571.025129 389092209.577493 711562513.203408 572850148.363843 740983703.048959 486069910.454825 441155447.815695 351293073.397742 541517524.280149 210744197.771136 Pro Asp Ile 4828402.354 12362118.572710 7393373.294 1920449.194 3848066.513 12302073.229355 12559818.550402 10455773.771976 10422854.564534 11645079.784138 5163493.264 11105001.472311 11234182.840427 17721888.873435 14266165.894767 25875773.851948 15137530.149312 8679425.69 64866095.121032 10879187.580417 1023173.178 Pro Asp Leu 42320724.260945 20722307.409027 27437863.554454 27874931.984261 47059848.476668 36672918.399282 28741372.095707 28295106.712348 28299078.887624 29364608.512316 22486488.563235 35888047.523740 28279027.843632 18622488.794244 70658223.936519 30004956.326322 31442984.217898 37480741.218906 32550118.642219 29630516.387405 45247941.259384 Leu Leu Val 18598301.558793 62211005.521974 64499705.706261 22189645.619037 25642088.259576 40406969.686103 54532573.088385 52962617.465209 52963611.319806 49866201.012113 53383029.654930 40926408.876180 52776163.379523 98479947.214027 104718640.579076 80834958.797463 53658052.994988 35179792.603924 42565688.290621 29619761.133313 14934841.736449 Lauroylcarnitine 469820.8357 545485.6062 917213.0714 1562661.945 9569286.094 33304419.003899 3319269.838 3080463.808 3075386.001 957577.6867 172324.2154 2211591.722 2179708.083 2065534.812 6560270.26 5523830.717 1453406.331 1493927.841 1007493.028 1528896.548 3858853.703 Putative (3-hydroxyheptadecanoyl)glycine 4414355.085 23288192.224589 9679619.16 4885868.295 36009648.575235 129212481.693963 31935783.650334 33563997.307357 33604250.626448 20515430.117040 5385174.494 25200402.511149 5850737.185 117498279.370981 87954213.693792 104245816.997361 69893332.181203 32481729.429776 55539806.844641 7208360.724 10174683.902571 Dihydroceramide C2 480690.595 601149.5437 0 0 2406927.866 8919579.45 2492164.221 2018660.437 2499420.796 2129081.082 480520.8822 0 0 11594159.176464 957613.794 26576706.869584 8697848.24 2078274.431 1947496.73 0 0 Deoxyelephantopin 410898.7917 179428.9013 1060669.218 335740.871 275465.5923 794623.1426 283112.5505 292753.681 368693.1511 823263.2839 1108538.991 118623.627 399347.6199 164674.3558 309466.4512 214312.3388 279940.2489 218410.7915 467655.9098 331722.8877 115939.0831 Clovanediol Diacetate 31478508.509443 116301417.585729 119828431.586992 10604139.001504 34366139.144595 21875004.120893 64170201.319415 59832076.750039 59925260.822028 51499773.377958 17712813.179206 2975236.118 79982790.669510 103369885.083878 132963213.399035 36422925.839887 146548975.296391 91200112.962416 9760379.236 33277834.835933 21356145.632499 Epoxydocosapentaenoic acid 48093747.496391 87761401.028262 273340453.651089 76003612.661105 114778184.148705 190174345.167419 183271852.054378 182233171.555454 182228920.937300 115106782.998680 186125945.914143 165893433.156594 264048391.395411 267140609.232347 204488705.852129 330817443.010162 198305785.646738 106598129.501712 183914451.425680 72040439.735028 74752366.270647 NCGC00347620-02_C22H34O4_7-Oxabicyclo[4.1.0]hept-3-ene-2,5-diol, 4-(hydroxymethyl)-1-[(1,4,4a,5,6,7,8,8a-octahydro-2,5,5,8a-tetramethyl-1-naphthalenyl)methyl]- 5641144.214 30147472.460156 18233234.877771 15614256.183955 19586924.585216 28695688.603569 18798540.699833 18801504.375773 20588207.646859 15855596.843899 71782048.678302 13635916.899357 88750771.666663 25980761.806940 22787325.272095 34880444.449644 33242041.036471 25835962.069860 13844724.277791 19213670.400497 13980182.114004 MG(O-18:0/0:0/0:0) 80012.70424 4169078.418 217051.9279 0 22329205.135371 17725559.205934 6397814.216 6400870.302 6690496.142 420909.2831 0 2179328.065 171096.0576 32093453.242717 5165774.75 28521412.824903 22063404.201626 6838949.048 4836726.858 343441.8385 1296374.679 Leu Asp Val 3948526.99 16944290.644624 19360318.976668 2680043.484 4111281.354 40429810.985430 8077880.018 7643271.839 7601126.999 9960506.317 2102601.894 2785183.43 14445831.077537 10239504.746857 19984408.176059 4413551.837 14703299.397002 8868128.725 2948307.737 2080552.53 1961117.721 1,2-dihydroxyheptadec-16-en-4-yl acetate 123433.9916 846076.6476 657189.6143 44156.00049 1065302.547 2691181.346 1604125.97 1689595.963 1684022.295 1354734.574 2044791.592 1226320.302 2355833.837 4790755.999 1817444.53 1796479.806 3300252.203 1231967.271 1622417.898 860894.672 390832.3398 [12-hydroxy-6-(hydroxymethyl)-10-methyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienyl] acetate 3221391.495 9315982.718 36637030.764002 8832593.403 25404737.958159 12414099.762566 14508112.484980 14885033.512693 14883945.237422 10855555.611663 10515702.123929 10400815.346389 12639277.730940 17953374.133059 17196450.023006 19166968.184045 11745585.988614 9697045.227 23344866.234741 11288298.677325 4954335.956 DAG 15:0 20641200.749073 11261187.314619 15008542.575668 17956415.234817 11480529.751282 6140305.968 24213695.605554 23953908.412030 23950816.596026 75667903.478475 41387288.586509 35308794.834274 42202403.983541 30853871.783510 29319636.478386 6989353.28 9695384.352 34406296.538626 12711849.702025 27009029.800289 15864680.842449 (Z)-5,8,11-trihydroxyoctadec-9-enoic acid 664222.4002 911287.3442 2296056.167 1778444.393 1619983.543 1778751.584 1561061.906 1506843.926 1560399.024 2258975.478 2089121.851 2879018.345 1937791.195 1015740.74 1726793.795 889819.8335 1426349.889 297539.0667 4837379.651 1003471.205 795244.2263 NAE 20:4 2505530.389 11427018.337184 1506468.406 863273.8604 5001619.417 1041710.446 5530858.652 5456229.682 5454831.305 6423324.292 13200843.702082 543111.2813 7689591.857 15562512.171445 3890480.022 47599898.781134 33566198.240635 12421212.664464 4801064.66 448016.502 1750039.114 Imidocarb 12249193.421271 54330081.028480 52224530.649340 2331628.98 15572695.307777 13826300.078968 24427037.656850 24666149.976582 24667186.335523 16740522.805630 3413041.418 5703009.085 33122233.905521 38669157.237066 53447314.798736 15255010.228370 60299340.660912 30110990.032266 7262752.15 4053558.422 21998476.684837 Ser Arg Ser 33086146.955559 23846036.791059 28674544.125632 30767966.156763 30625487.521175 26284042.996149 27960208.271359 27959485.877254 28172241.365146 29963782.118326 33005120.530662 34142863.593417 31391273.691598 17734701.611961 16034610.981742 11936395.982833 27273733.347710 30955514.037180 29646340.596387 34182907.205975 37403801.448408 NCGC00380833-01_C20H28O5_Gibbane-1,10-dicarboxylic acid, 2-hydroxy-1,4a-dimethyl-8-methylene-, (1alpha,2beta,4aalpha,4bbeta,10beta)- 6686243.571 11014600.728277 3479144.218 8642325.305 3645427.045 11010422.381332 11489601.138005 12117119.512415 11475345.727465 13506886.213932 11928099.412727 10671512.289797 13833537.168715 19124023.409617 14381208.615273 16398471.934781 11348044.037288 10370240.072535 20942036.431793 10387741.064319 7129480.222 amyl amine-C18:2 53551.51749 7533133.987 2909873.725 107541.7786 7482429.804 5119068.929 4127120.244 4128648.455 4285544.92 22551.26743 23680.31989 254369.2209 49482.68303 42946885.793052 4563292.942 37551157.672451 43913391.548647 3883839.07 5613662.075 117208.4626 183567.3686 N-deoxyfructosylacetyllysine_isomer2 36894756.481223 42396736.640504 46518275.401482 15703628.538814 29209305.047860 13442310.736745 31406345.843885 31408362.067742 31651831.189362 25438804.721698 27704356.428024 18332031.418765 13130953.393522 50698005.684026 47375644.795994 53066982.439893 44336335.009214 42119183.249927 26778576.423969 25019642.920319 16227507.431395 Abiraterone 20067409.268583 32003889.861563 37551322.613435 16184556.788317 13916550.288111 2198700.86 44086922.356019 49644497.659037 49649673.711217 64685526.356916 115439887.530630 33072647.003961 95164194.241994 83822255.684827 64260973.924113 24775943.037230 114883036.945615 26097060.862646 92178207.207921 35088709.313322 13537316.154019 MG(18:4(6Z,9Z,12Z,15Z)/0:0/0:0) 41676319.550376 38406919.363395 32471511.983073 33245141.359388 34297583.094073 27937821.257622 37191222.370041 37254131.867955 42453912.205172 43211798.466885 70246806.250159 73858637.376490 42276077.066153 43571413.820822 59976548.045310 49745059.932751 23057466.005938 32165452.574548 23676781.892901 47884820.385806 32640577.328583 amyl amine-C18:1 0 11101383.900654 4599854.496 0 7126362.463 5716161.686 6786953.92 6552680.011 6787516.258 0 0 735564.6371 31798.29886 37994800.332426 5493923.961 40073817.056117 43901482.041337 5975810.538 7199441.454 0 32887.37578 (R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoic acid 12887189.291303 31568756.951068 45596294.445986 141612456.713784 47334093.493656 297775251.910327 91459673.790623 98782445.313842 91494908.952095 27521666.464602 25441295.085333 141702438.005769 13251054.724774 57650833.566492 153375104.404607 73426041.481261 64809769.411226 67777704.011145 77693300.194231 96843435.552527 51161233.015186 9,11-methane-epoxy PGF1alpha 11441835.290573 3088048.043 7013220.976 8157450.465 2644153.14 1378327.339 2802799.12 2388428.974 2391893.284 5800505.557 9773451.571 7414305.266 12986953.223033 7246358.154 14106094.552878 10669128.075600 1564721.878 4185286.478 5094167.535 14241104.544281 43625667.165386 Monolinolenin (9c,12c,15c) 5916618.207 51980137.439247 14288386.116778 3861117.083 77775304.840229 40898307.342790 44289406.280727 44441856.725658 46463072.987360 15757114.636413 13466979.623504 80143156.220301 9877249.89 78725075.044381 126296062.733352 54200862.624368 84148436.104594 51248505.550400 42627874.835451 15238551.547687 17153076.676831 Oleyl sarcosine 60236.90023 232703.0358 1040424.529 20442.34693 5876450.168 5538724.86 3085588.038 3124408.735 3636491.438 789018.6235 100593.4205 1836995.136 355962.2414 22622810.763504 5312775.977 11946145.603413 7925130.448 3715940.988 2927593.637 91884.58426 495649.0246 NAE 20:1 2194099.588 21075591.509176 4767562.781 2593190.112 40143890.150066 44962204.991774 20657198.957751 20775711.408502 20790355.467990 7206364.031 1570586.686 19762346.895186 2317919.357 64860327.013246 22451039.894863 66438348.671338 39521478.669499 40846104.222695 16242426.785119 1665564.659 18326580.098933 Anandamide (20:l, n-9) 0 4959045.971 2225373.008 0 21997999.283067 6490769.265 5798898.315 5856904.841 6151689.389 588062.7481 71994.17471 2616599.102 240108.676 21846967.849361 5432298.122 41059737.939082 25622685.136687 8337909.439 6325836.462 300001.1284 1028644.548 (R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoic acid 54031659.253660 112673116.082817 172889631.563152 169540107.032816 143504867.818630 320687117.936106 197088633.881348 197083488.724891 201255297.049094 174315166.044602 107195737.181848 176302021.510119 183862528.431665 285610725.302111 384119342.744252 334553563.519334 124142099.707292 170887574.696395 176609111.755127 156220281.215344 127639435.236744 5beta-Chola-3,8(14),11-trien-24-oic Acid 1322683336.993060 3980922752.937060 4093749745.365130 3872013997.011000 3701862786.819900 6800899811.814790 4652033337.430810 4661860847.636200 4664993277.201650 3422284930.585910 2038913498.314280 4221709421.139830 2504991088.843280 5687464611.147360 5073797302.439390 7383190463.423140 5192806757.928500 4170251245.622270 3747404761.819650 4080948673.800800 2938085400.872970 (4R)-4-((5S,7R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 18375315.123225 213335113.483555 40396973.834883 324661555.718634 33540783.200002 107815084.323088 54675480.514374 53845148.941759 53842844.474804 48487174.998397 27497261.651685 66286894.758353 35477877.977814 58983109.141629 480954720.586307 510511942.965674 29272610.146891 37872143.884742 66271353.505347 66329268.564591 30916240.888753 (R)-4-((8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 247853857.915797 319731562.933422 276038497.896262 2746177938.458370 672734181.193852 3609174339.570590 951046822.144721 950386480.154889 952842590.857078 464512278.060811 458796257.899557 1006017403.652180 482515363.770861 472001339.758991 753919453.448987 932113188.343169 436906533.214792 363296405.048616 580344126.049163 830732470.740974 305536010.625243 Bufadienolide 88182334.758533 196711360.861688 185494903.630580 419652226.706501 261265754.086879 769753941.406390 337440639.109818 296622155.514121 296024467.258833 153233380.311765 118327110.006134 223582458.719928 173399378.825290 209352695.364203 302303911.144474 388252154.517956 159976352.877463 173673556.676531 287856439.462501 216233230.061006 192136102.010043 Cholic acid 68434737.118842 212357175.529683 258793510.210105 311683163.580315 239374198.410261 482184211.087000 342955171.540598 342982098.339736 347835122.529568 368563769.246901 295338446.456380 281000171.717674 376264111.429288 456952637.374743 751045548.390489 673663009.358357 218566682.621147 251328256.171954 251731285.144029 247138388.880328 296739565.483897 Glyceryl monolinoleate 4927280.209 32029180.243540 11053588.834691 11398682.111462 111507583.740785 38845060.560287 33522532.678369 35326186.931212 34074965.815166 12534490.579026 11183715.811772 57178240.536952 10217910.280089 80108698.631328 113004275.218518 98477855.624801 68633637.264563 67377545.231775 45175444.508224 17299122.487357 19927664.471099 MG(18:2(9Z,12Z)/0:0/0:0)[rac] 12734261.883523 228698894.025657 49522308.872239 5728841.679 589469083.736849 275111278.672551 234207222.854157 239073936.488317 244548680.298548 63961076.872180 46755116.630783 433411661.032228 42686113.943516 465399392.414675 859938102.517180 302725449.215515 462890482.860223 255128192.422646 301400500.261521 62345089.325661 104752516.854597 Tridec-8-enoylcarnitine 49515694.437031 81473865.536337 207134501.483542 37856192.667562 59446341.993386 189282601.876845 187592603.108605 190169467.183915 187603996.175596 399531101.484655 917914308.106087 138460508.916410 518869188.776172 284015344.184491 351451415.306665 22185939.953363 56659441.201119 55411296.414174 161216255.476429 119945216.588439 49224969.646099 N-Palmitoyl Valine 464765.5015 625318.3299 673963.5085 1150121.364 272437.839 2867560.428 1333426.703 1585803.433 1558069.541 580716.1478 717701.6606 295219.8942 1133584.017 7536925.925 2260446.373 6398693.047 2973653.273 1104634.461 1317290.09 1287879.235 1516839.044 Deoxycholate 29506030.232508 40884190.428985 2016885.773 92611314.039697 837342.5822 526423.9544 70370210.026370 78883755.135047 78831965.672377 71868629.381693 42863295.277878 78310487.691039 53572516.251186 1095028.531 1490322.826 140240258.952122 61157747.652958 53417009.114100 118360252.124722 819008.9963 18939336.119501 3.beta.-Hydroxy-5-cholenoic acid 16137718.539300 26855528.220678 32505498.881931 44906103.073459 38727062.240150 72292081.916599 45242776.997997 45253930.177874 48583010.170519 40088535.356476 20738082.836678 40299883.883562 27565677.481557 58058845.411107 51254245.927023 80889347.758334 34097499.261851 32501710.702147 67080488.944778 39498747.664490 27131475.518304 (R)-4-((3R,5R,6R,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 777967100.649351 1257119636.086950 1244111675.545460 2119744206.307800 1619567013.590790 829192077.831542 1855626634.094520 1806735655.759900 1855082615.439340 1624486447.089580 1077438684.444040 1957852416.465960 1237620905.755110 2085973442.206340 2073526440.546560 2855043348.607350 1543861142.953310 1385231635.248300 2511949031.871000 1647332606.191310 409590944.261774 Monoelaidin 3312215.86 38390496.979421 8198060.713 11838724.878080 118389539.578290 40358058.393617 46311827.675368 46259317.053350 48569009.299045 8934378.575 9000410.222 139486437.500634 5251964.02 160429836.715436 193309291.226561 72458599.634801 154893158.435287 53283581.565352 61150717.934732 14649078.868857 14992505.195404 (3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid 31537522.429766 26337277.476337 143919686.057854 37566762.048258 49429272.763422 134219503.786021 63905841.994106 66716744.371914 66618805.942823 61210778.120365 73932954.171456 96893716.402884 40311753.519475 41444406.459167 69968499.710420 84518766.514733 42739180.471336 29523994.613271 32789826.302011 40633118.605756 21610406.494807 Pregnenolone acetate 16419477.770499 25271414.720578 66738308.682625 22327246.479817 33893419.154336 80722217.185543 45708689.481959 45244961.627747 45246200.156013 41945679.449318 41319240.686371 55017567.430845 45190690.598126 80605892.836607 68553754.521512 60592824.772086 52768638.418326 34426683.218990 53799767.828885 28724170.648264 22388485.833500 Lithocholic acid 31775179.367433 96077631.564738 46852494.253823 41502419.854565 193030881.946898 244201519.548129 128949166.664835 129688089.521961 136246532.580962 43106040.430684 32380558.202615 81993815.570959 45134992.979693 353637471.559920 93200184.873918 342419439.035211 203192650.505378 144384168.903610 225394387.053808 106014697.048696 74142111.810768 3a-hydroxy-5b-cholan-24-oate 13157157.324421 28198418.878257 15456451.743287 20275880.190844 47231333.743891 69187194.043270 32959410.339247 35644898.999395 35429908.281114 15333905.615681 11586086.646295 24678155.697653 19365255.593475 98544115.700893 25218944.215280 16366849.767898 50051104.601527 41867761.416706 50320776.346496 42483287.953012 25328294.626045 phenylethylamide 359 0 2214036.156 679133.8013 0 2190590.643 1272360.592 1298053.656 1380250.303 1376434.313 0 0 148739.7825 0 13862310.863999 1650612.155 11526323.653735 12087284.532333 1417342.453 1564348.722 0 0 1alpha,23-dihydroxy-24,25,26,27-tetranorvitamin D3 / 1alpha,23-dihydroxy-24,25,26,27-tetranorcholecalciferol 1634181.146 11256622.649556 2133671.158 7529206.752 1863050.215 5860005.491 10767596.709707 11087232.245968 10767589.854245 15993675.946850 25486860.834639 19536256.417548 29659869.614853 15514478.215319 11260569.066029 23076474.270101 184870.1464 574032.1161 36609835.211312 8622116.367 4359818.839 (+)-Butaclamol 7969047.027 30568007.908001 29433098.474768 24606863.254974 3631233.663 5628688.829 31298663.978936 30824840.776075 31301603.349252 42300710.139693 64495456.313939 48597630.636233 40243209.707044 61048774.268993 59446484.560505 75162032.307366 53065014.226210 18074705.013094 39517592.455546 18098661.130518 17428947.933223 MG(i-17:0/0:0/0:0) 80823739.311874 89592395.140871 26571422.620253 38790892.707578 162608719.019374 92201475.465745 77161110.361743 76774523.354023 76988097.600605 39068297.410537 48027025.106574 90498437.665061 33055124.147986 152535881.282273 32296941.523189 140500947.364147 173926084.106838 154281961.021993 65435149.018610 37634923.334471 110731774.392620 1a,1b-dihomo-15-deoxy-δ-12,14-PGD2 13436112.531336 27688472.560846 80303544.129434 8689685.622 25593077.215072 36594182.484435 53486724.704812 52403315.358123 53489235.458148 31071700.872998 64789907.316543 57051173.182634 88587447.151261 82991320.224827 67890391.299215 93328709.319245 68498209.145103 33699064.133616 63093706.343070 25509258.763285 20842200.882347 isomaltulose 110483982.287471 29193312.198573 24045984.016559 48287507.478995 36397740.670747 34912421.407218 59811968.754594 59816570.761819 62641933.068386 80587787.140932 179295796.082303 156243244.621833 124735185.288776 41071296.767316 34045141.301209 612517.7855 30867647.068116 58906497.057067 128064220.561290 112946065.011309 87499352.117269 Trehalose 3742575.576 8150891.097 8303447.062 7587451.315 10354109.698433 8978480.127 7283160.583 7277995.662 5831571.575 8154512.586 13340012.408030 12575754.373764 7598238.917 7614300.452 7719820.258 8695311.514 7832235.451 6803415.297 8273044.812 7818124.612 5284965.636 NCGC00385955-01_C21H26O4_4-Allyl-1-{[1-(3,4-dimethoxyphenyl)-2-propanyl]oxy}-2-methoxybenzene 4665759.282 34281774.031266 29916233.277675 2537210.144 7784563.538 5135797.334 12932663.731828 12696088.559928 12938245.765950 7586734.073 1142195.685 2230119.07 14760453.925439 23995036.725472 22283959.120012 8716681.919 41081977.772309 19264469.210611 2440724.205 2407767.762 10311179.730285 1-beta-D-Glucopyranosyl-L-tryptophan 95903914.321809 77451375.382845 77112916.687988 50157055.007958 31821065.065853 35935455.338753 72346591.566644 72343851.170489 70835737.429582 106225031.752621 74910719.384481 92031169.773842 85476366.132016 92680734.855666 123439233.889001 83970075.217423 45850980.400236 57403630.137234 48150835.912045 140197020.404056 43617907.799266 DG 16:0 6956350.414 6262740.791 4950385.368 3571152.001 1007412.833 15317080.642954 17089082.696292 16532684.549765 16533067.607174 3365577.531 11585806.424223 2257223.325 14883175.241609 47350332.759267 4877927.166 109373694.569965 63537801.901709 2634655.116 20768902.436715 5050509.005 7457612.052 7alpha-Hydroxycholesterol 331822.2397 2582979.665 2316067.858 36825.51219 23528510.939194 26221017.760556 4795819.759 4279692.865 4691355.022 2851882.982 9417618.127 11293490.524902 4154686.875 6314511.079 1418325.512 8805252.923 9364256.107 4455435.905 3257377.995 22832524.270680 14372357.195778 3, 5-Tetradecadiencarnitine 542876.8308 126009.6362 0 2403391.833 3426317.79 39674110.444921 3347272.67 3406550.588 3346867.504 1315550.376 991740.9673 1694805.505 1828503.282 988874.6207 9013627.714 3605173.176 818211.4423 950326.4034 68556.06437 258682.1419 128834.4389 Arginyl-prolyl-proline 4980062.952 29054831.347934 15440101.469164 4877494.828 37286330.807567 17481094.114628 8887372.139 8884867.022 9092074.916 7142496.351 2956829.148 9971773.466 16830069.395303 3827693.795 13833185.018583 7985671.94 18558855.485668 12841602.305085 14020302.109486 11002493.091218 4774487.264 Dihydromuronic acid 7568969.302 3142891.773 9492771.093 13135246.737889 13284933.076736 49833445.203659 9698316.201 9389931.476 9531882.073 21699064.554880 30627302.930282 13509674.378957 16647491.649437 6133525.944 24701937.158827 5291311.601 2214327.162 4651622.053 3846369.086 8196602.343 29411736.872009 9-acetyl-17-hydroxy-10,14-dimethyl-20-oxahexacyclo[11.9.0.0<2,10>.0<4,9>.0<14, 19>.0<19,21>]docosane 10545597.102013 8801228.744 5629419.557 8563047.62 4268204.513 16487905.637213 8859937.813 9229515.066 9234812.043 2371633.226 63800890.391957 8228589.334 33525747.335568 12282903.480419 3529716.364 32814488.720492 13916133.218893 9383273.38 1970563.65 3743337.936 0 (5Z,7E)-9,10-Seco-5,7,10(19)-cholestatriene 49176440.390455 5249690.891 81042773.579719 16155605.139952 95642255.818282 25378546.745355 78838669.815820 27573827.357719 68662980.848983 54049544.156018 237813451.105292 126450105.060271 77495043.809493 16064324.728969 9578084.719 3453770.378 21249197.254340 7867002.868 7391716.105 246221385.029668 145820028.724781 Coprostanone 16587952.462196 5555341.048 36903360.125463 11775048.188468 27473785.188416 13554366.874390 25394592.751754 13320048.568758 25827206.938587 40437000.853560 113750401.109034 90028054.858130 41296036.540396 10851751.102202 4624467.118 4283004.623 15101769.415451 10571278.074011 10087830.230293 144843111.186839 102399496.622564 AmorolfineHCL 13448836.245928 18990396.222634 57242696.187828 49849729.891236 10477299.564587 17977629.181272 20491870.561547 20114244.128338 20113233.131961 13365851.644779 5514300.155 7694046.245 3383142.153 5468504.424 10988526.266646 63423053.510179 33113282.418561 20605409.317582 13354090.451814 4458980.52 2370998.067 (4Z)-Tetradec-4-enoylcarnitine 2066498.163 3670457.093 3495208.043 5874714.074 25995546.027053 105832369.367675 12008346.710740 12080211.076609 11988624.261994 3466275.736 2581866.404 9638360.726 5085724.369 2152458.861 17623975.848980 10463188.966029 8104967.192 1503593.39 1785876.747 1639561.27 3924063.234 MG(0:0/18:3(6Z,9Z,12Z)/0:0) 8527545.369 15408702.649808 17487409.707645 4933241.199 2521133.067 1128961.87 19301484.248697 19672855.023524 19670391.323189 37184344.791058 64253319.831799 13637840.913468 51224792.522338 48370185.669110 26478359.657064 12659677.453300 24921285.157202 7549619.607 23742861.810686 14602988.642019 4393800.862 N-Palmitoyl Leucine 22685.92563 4166354.045 722523.7638 31348.16893 8933526.345 8926521.21 4248156.961 4765632.788 4700528.065 1134967.031 73307.80196 4332829.991 462020.7432 29117968.671233 5682929.124 16259673.427032 12356496.541675 4762906.272 2965849.701 0 573738.1524 Cyclopentasiloxane, decamethyl- 19333084.430621 14608046.032816 26724281.595960 41879691.605504 25119947.610261 23701680.268470 21846119.847838 21853337.504075 22839923.614618 18064095.539723 19817481.643826 21695813.805716 20139034.780318 28618065.267185 23943944.715023 17586707.653700 14462888.134329 21228599.965508 25137382.448789 38820760.964943 22853861.061482 3-Oxo-5beta-chola-7,11-dien-24-oic Acid 75552805.017275 218184799.402776 154736080.581876 495078105.901864 176431622.087368 818276604.347471 308017645.712836 308036132.872017 319060861.662662 139329349.526953 109244147.459766 261748639.506407 156845187.232464 156421749.321854 293485517.260427 402507938.351370 208743858.894787 163190743.119983 160465520.011184 159085960.977409 467466679.185441 3-Oxo-5beta-chola-8(14),11-dien-24-oic Acid 31207231.165477 119436997.518060 200559648.008124 294044339.202772 154626179.884903 634736948.251188 218301014.058475 213470822.373801 213449947.952934 104424946.675012 55881819.183357 165320105.942013 101486541.381927 167383786.047392 687887890.862679 482557943.024981 176712807.231762 186996860.242874 88592772.512161 206039048.195610 370593196.601660 3-Oxo-5beta-chola-7,9(11)-dien-24-oic Acid 14108571.148072 26630727.853753 37826307.057632 119059522.069062 54251369.128600 254138357.706423 59651207.547095 59770950.925788 64336971.925654 37172771.916465 29490110.733901 49502858.010526 39304566.461667 45882556.303466 157446946.850787 87304717.552916 40056558.566320 35449371.220173 35885561.207905 52847402.636781 54587495.736401 (20S,22E)-3beta-Hydroxychola-5,16,22-trien-24-oic Acid 53505743.200455 118539762.222314 108754183.513705 375299753.026693 138378031.862682 574362406.937693 210154657.612921 209252555.489731 209223957.827522 185006917.802928 162723227.136997 493079704.577345 146158743.527755 293561883.715597 351597476.337627 154217660.932237 223750545.489925 170928120.144298 279365699.632588 196509801.465682 121792231.809292 (4R)-4-((3S,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 18773570.080935 79252766.537599 134651252.294604 76614058.513920 121362988.025375 122179628.097609 187773476.762938 180228856.496918 180374505.847409 132772032.779708 101603569.371892 103125941.704202 271162461.469431 173438709.059495 406447381.836702 198596555.049302 59339435.789100 100606129.725290 96879593.722572 76526181.928024 899587681.615266 Glycerylmonooleate 11966253.779617 9048783.827 9334500.087 11124009.612648 19593511.594493 8551122.028 11517201.706760 11521028.918224 12253268.214253 8344688.98 15379854.517216 22922197.422096 4840030.72 14776708.136864 28561320.946652 8203991.738 14483433.652580 21238666.464308 11970314.396461 12812078.812397 7940667.957 methyl (4R)-4-((5R,9S,10S,12S,13R,17R)-12-hydroxy-10,13-dimethyl-2,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate 2531883.126 40041038.584535 7520438.198 2739485.627 15096265.510811 45857166.264536 48386093.627431 51404790.921515 51455116.257986 2413717.497 1776337.843 8024849.008 1243737.872 30186395.302391 5491121.447 755495600.338939 109844096.444803 19383792.495727 16462857.436954 3549272.866 1269219.144 Pro Lys Lys 9101856.576 18059430.130654 25926984.107176 16531449.051124 23165404.494885 65353257.015521 38182164.931183 37464288.309811 37435238.895316 40596476.955640 38697769.617427 54715853.959452 49486318.071277 50624020.467428 64055643.169259 40887644.534745 30313622.269184 23464609.194703 30533526.913984 27726274.003951 16208115.639749 Lys Lys Pro 13568780.269175 19604587.445763 56641031.262489 89753136.089571 30564416.218586 136969757.192168 56881541.746245 57032052.696716 65093068.998492 44287422.429705 40511312.161611 117657255.756834 69816372.289130 36086696.298988 83195632.063739 35400333.538314 57443944.099616 39004512.600121 42207536.142647 51359997.783455 30613626.009665 MG 18:2 40573.48706 2201294.345 949922.8328 209028.6353 23531851.133929 19621287.397426 4843214.947 5038184.88 5119497.006 372400.525 390272.37 764762.6668 1344832.111 22683392.980911 2872741.863 39685663.612192 13572976.992823 2683221.326 3713965.186 826237.3467 7659336.475 C14Tetradecanoyl-L-Carnitine 1553353.792 1750160.216 4105342.184 5693183.624 74295528.422336 90618658.200169 9172919.506 9171257.092 9392945.28 3583127.652 2241642.503 5513030.57 4262471.092 8481288.021 9957901.486 27372869.314191 13905232.417317 3152079.18 2454341.098 5654613.416 4003012.464 Fellutanine A 8938486.182 3100483.783 1663256.8 6471394.572 7702455.645 575871.6279 5957030.154 6378586.167 5964137.39 7279925.897 8673115.768 5316215.86 9072473.12 3501218.204 8954074.923 4203155.543 1149394.929 785136.9065 5064992.989 8442978.473 5978502.781 (R)-4-((3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 3982978558.619950 11730948886.568899 11690105198.183399 10379295569.648800 9965135305.162979 18457672584.982700 12975070864.431200 12975973253.240000 13220244537.322001 9839379279.253559 5916674437.694290 11172594977.858900 7125353114.169380 15464380582.299500 13450101672.627100 19258114509.945499 14313834420.021200 11825127076.104000 9833502447.513220 11360299896.220600 7910161234.258810 (4R)-4-((3R,5S,7S,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 269686052.703283 937473695.383110 489153174.983771 970848864.646446 890954446.125310 1777211799.878150 1231892035.370160 1231947555.414210 1127090230.981450 135375636.497289 69068080.607747 1238359768.763620 97757267.285265 686419152.893410 1245400883.609570 2650502748.503980 319051901.017410 274860644.945442 759886024.596997 792093254.312287 514608756.555560 (4R)-4-((3R,5S,7S,9S,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 639068438.823779 912192448.598809 593495064.687593 4227653936.215510 1699190683.588800 7664850318.874090 2195820234.511300 2194471285.688260 2295293273.553660 1156474282.386320 960852164.717793 2018327011.705750 1081053523.734430 362337475.883114 1590039141.197980 2359703079.805480 1258123488.702070 938428585.945489 1305377510.776790 1849224138.345230 732190117.754200 (4R)-4-((3R,5R,6S,7S,9S,10R,13R,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 200115435.758643 561611351.995133 659697590.920192 1768712283.148240 628433885.153310 1333223582.002970 879428825.119947 886232372.603216 886233223.732820 925797863.203471 390670463.931557 716997216.144783 923008618.579492 1155580820.498290 1830400369.984770 1694755719.255490 562452589.864216 722417203.887040 636643517.857347 639779283.544691 739129609.292064 15-Ketoprostaglandin F2alpha 9156825.402 47883768.868087 28999422.160118 4310276.955 4872135.016 3856536.447 17078599.126161 15703293.766153 15683048.180984 22299436.184803 6751284.773 2550559.87 24381389.694769 22133287.792815 28278038.263899 17713488.674243 20893925.086937 13185746.440752 4167711.566 13058796.730832 4700970.681 Hyodeoxycholic acid 54050125.906385 83414344.637615 101548132.722087 147376198.812533 125040032.394110 220083914.783216 133916776.540128 135965194.483620 135963584.558726 123000528.154437 58361070.294743 134952855.240433 71128677.277848 124345318.852576 131369466.820554 101825548.463246 141042227.897560 129376383.330132 147649766.260551 207612237.581225 95487828.299066 Isodeoxycholic acid 42387627.135674 84559236.940423 74076318.452131 119091647.413723 91929435.233029 160980638.406059 105312044.234173 105293680.678072 107050040.618347 105461576.327173 68743134.116087 103628576.738169 70231357.789345 126584308.452572 111563967.270754 177336828.152498 75496715.162411 83585738.597073 156137582.109512 95908542.375265 26637771.288982 Chenodeoxycholic Acid 151605246.858547 234807018.626503 294285436.429736 383700814.203832 464260168.868310 535061008.364570 440207670.910628 413561139.571631 413769311.364752 442144144.146799 238483806.200518 458147976.830216 243955281.619998 568640680.967342 467632510.473006 509957931.343886 308618708.528309 296750181.760588 616849493.519843 480690009.210378 100639807.771237 3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid 41698633.369950 242561227.232315 210971647.782681 130450020.523806 468857876.344890 220426918.185049 268656778.601858 270382141.005188 270391175.310280 69483332.838509 70518809.180838 37075322.557931 27106023.328436 137951538.630989 41988708.463064 360794132.252416 220193775.544726 123297892.006448 609803507.326742 396103222.824387 113202470.380779 Deoxycholic acid 341697628.990183 459759066.061628 494808855.468503 658372361.418355 553608850.731079 1029435570.667840 661875799.937927 631988225.145054 631984205.615112 586004902.583147 502233550.423843 633156407.858981 443370614.204206 862787072.432173 799413086.360643 760113693.470859 532188710.148909 511653849.230498 711611462.211125 609903632.548241 200806685.029021 Docosatetraenoyl Ethanolamide 0 988261.9316 474669.1821 313983.4977 1625268.035 892456.4723 934801.3594 930200.0381 370142.4144 157070.3098 29511.90785 884341.0127 146839.0208 1412773.052 2840154.186 7048815.179 6481276.049 2086867.935 2101773.149 301072.1489 291483.6225 3,5-dimethoxyphenyl 4-(phenylcarbonyl)piperazinyl ketone 20237763.779929 85821610.671025 112426191.680189 39990286.443464 34060222.097733 33208141.907464 55064062.606030 55687173.924376 55646113.055512 59855169.886204 128125259.684970 47400220.718745 87454654.518374 41931512.162295 89695946.764595 146155609.000080 60348450.587457 26103782.012672 43306793.209862 60592902.598973 13007541.414367 11beta-Prostaglandin F2alpha 4833658.081 3678300.658 5573794.821 1261417.323 4587598.781 2066440.972 4311279.266 4298212.478 4122180.811 1821782.766 2401548.387 1980621.031 1835632.131 7885231.249 4987762.869 3505423.549 8133665.177 14649851.621074 3076172.008 1095702.978 12946029.108534 MG(20:5(5Z,8Z,11Z,14Z,17Z)/0:0/0:0) 3995731.004 6981855.974 23581135.652674 5312939.212 5259786.562 19784456.465430 9187200.811 9195587.059 8408923.022 9979692.677 12138315.835891 12998821.154541 6711736.757 5221235.499 10129389.631813 10951646.207316 7254110.074 2531691.079 3925220.861 5662717.461 2301872.805 MG(0:0/20:4(5Z,8Z,11Z,14Z)/0:0) 88168.04194 13552338.961478 4734353.274 119289.1981 69681408.040174 55288649.703660 14452021.797908 14564757.136096 15412173.879603 2261600.418 434672.9451 11692167.013735 2006421.065 28170165.215935 20588433.166030 23051450.458100 32369827.772740 10783909.862712 11415785.542331 2898201.653 6965724.054 Thr Leu Phe 48059445.017632 43612491.782068 42549498.591001 53276346.954516 15236673.932646 26684449.551190 46869837.778201 46098639.350546 46095978.422619 73540156.327212 62682289.820996 41617774.185387 35201615.034620 23583237.843231 109510165.455667 56670754.159780 48159432.683971 28322139.938961 29214790.698884 44356779.005165 23789176.260586 Melibiose 173845468.429697 93550423.046003 238028146.848339 7378419.187 34241220.178300 40673197.545799 150916508.044895 153543918.511680 150867009.644599 170795978.160315 184907364.758254 3571785.121 325621610.641060 166110043.716586 183052709.815461 132348258.841645 81476296.930491 100983858.884036 4079107.436 101808265.790764 48091552.469000 Persin 0 4519060.816 2001175.799 0 58378342.632558 42161410.092358 7460512.41 7613019.041 7777357.14 293929.7775 35877.30252 3370875.958 469233.2399 14347795.994563 11259092.102756 6690593.724 8995836.659 2491319.806 4942187.747 492381.1715 1543731.222 Brassicasterol 0 621562.9043 1153663.09 0 11004358.871114 4418043.301 2431136.022 2045414.21 2435208.116 2069675.132 5815107.542 4941257.297 2169358.562 7015594.446 1313501.929 5311594.106 4605960.89 3957102.616 2743810.877 2848628.25 14353732.802498 2-Methylthio-N6-(delta2-isopentenyl)adenosine 2633512.04 33791314.259242 28379384.081549 8576154.055 3491976.141 5569821.799 21927063.632462 21719881.825767 21929106.826682 23835412.356664 15981730.089791 11859271.976849 12732926.854438 33959970.366314 38455974.137829 37692710.507234 22850122.277113 15525943.174758 15601485.211436 36441661.328211 9522590.753 His Asn Ile 3358326.323 7342831.691 15826236.812547 5478623.287 26660944.675242 27834731.030438 23014858.779288 22994635.096767 24505763.268727 11631169.451558 23217584.898241 17380389.947444 232904.5369 25735390.976758 33848507.470125 18524654.867756 6648475.954 15995974.513893 18986463.153276 19530071.075942 1510611.989 Asn His Leu 10252538.762148 9170008.237 10405839.404623 10500946.977270 8358904.681 11366657.755600 12291766.407313 13517701.334583 12297505.562495 9738065.298 9840751.015 9632384.822 11428765.161656 10158898.747825 9100744.759 3071399.809 12167021.233515 9449873.083 10937994.114977 10056035.259509 10789438.235676 Asn His Ile 10749020.186126 10305078.279177 9677014.345 11076994.440976 6247326.107 11129542.238271 11712407.687047 12165999.095129 12014525.611713 11106084.676797 10229124.121043 10537930.407829 10690907.648702 6626436.385 10629736.702590 3222856.023 10390751.695619 10610369.248697 11264582.512408 17173185.940545 10570467.274475 p-tert-Octylphenol tetraglycol ether 38216144.435307 37899592.229082 36305751.923424 39814964.176711 41524812.812624 40517238.610022 43683428.880545 43308873.622882 44666553.224862 38412628.194701 41233821.093447 36558559.541529 39870087.268225 43213746.502416 41792150.585756 36942752.692785 37961340.104227 39621541.298453 40455327.410430 40771264.051756 40851348.114915 N6-Succinyl adenosine 14354067.205002 4944142.191 19240976.098823 3365180.023 813896.0374 1291239.338 17906418.357592 17860765.548240 17860543.451202 45808121.986738 24718670.426677 17724759.201451 54798289.239600 10051193.945920 48811383.454522 0 3917610.46 5918003.023 11346471.616093 29316912.393747 8424244.863 Lys Thr His 10282022.248807 2492990.259 1181967.769 3691900.936 9761012.912 4229466.354 5982820.61 5980554.99 5804120.765 2105140.77 12796947.516098 1964507.583 8652444.553 3582712.469 5886822.969 4030766.086 2268522.58 1266718.749 8177950.74 23939355.900861 27665208.635042 Estradiol dipropionate 1370458.275 4959851.951 15909528.205305 6521607.053 15842602.828471 17297675.041674 20136120.357242 22889433.795243 20132705.036464 29123117.059926 25523049.348302 25940313.263885 31830094.965512 36918577.571258 48988168.514794 5153303.8 4369026.857 2589481.963 28634630.712070 21201730.910255 5788945.829 Cholesta-5,8(9)-dien-3beta-ol 1327496.569 7400861.587 1271285.793 2903972.568 1229343.587 0 2130110.681 2020588.313 2021284.535 669327.4699 639080.783 584279.3432 640334.685 1491975.623 0 5500727.938 4720879.541 2203407.155 3075975.335 690407.9093 1398364.946 (3S,4R,8S,10R,13R)-10,13-Dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol 15492585.947881 228083369.454527 47501962.628115 26557807.715751 45913020.899011 37342722.101096 78042908.185400 77155894.596176 77153995.387678 17891068.172571 20589039.674697 47225013.201846 21339580.685697 166978162.594962 41568227.829383 339455831.816439 245009684.649923 82318831.589590 91263039.786331 30250506.298921 33951493.707416 N-Palmitoyl Lysine 1085809.946 9211581.911 2733857.729 1992616.446 45640666.928617 45131306.236719 9875851.07 9900643.148 10214152.383838 1374346.659 1181951.684 6868596.14 2026291.499 25064531.894553 11701848.726016 28430830.176496 13080976.164607 9344292.976 8711089.729 1283968.216 2865674.394 7-dehydrocholesterol 3315166.163 10216259.273395 4588874.612 1192802.91 36438180.993130 78318985.759720 13606143.901569 14682939.445761 14638842.419447 3227190.575 3197284.288 10300158.241700 1708964.737 22888817.538142 5826112.555 39827538.431922 28659973.321697 13150855.436608 15257342.289937 455902.8927 3589487.38 Desmosterol 1139968.313 63598.16519 1650527.408 43074.65625 11253453.435628 2549181.206 2834099.402 417833.7104 1741145.763 8835433.884 12396054.614959 8083058.212 6156763.338 2135066.903 0 249534.6536 2620545.647 811895.3577 93042.99993 29518800.014689 28165458.611310 3-Hydroxy-cis-5-tetradecenoylcarnitine 832230.6852 2811585.774 2952415.025 4746570.873 2476122.554 29241337.710006 2306413.081 998972.5479 2336758.156 3415040.987 3668061.522 2363336.262 4233784.448 2795065.95 7518546.269 6843051.337 3653750.216 1743279.58 3924232.145 2580417.255 932460.2898 Fistulosin 0 3060159.951 1008011.538 0 2458343.898 1785381.771 1965798.009 2053186.932 2053571.267 63865.17564 0 163215.422 27886.69525 16333148.131405 1748354.275 11685912.547038 15974264.841818 2362021.975 2519453.064 0 30265.64253 5-5'-Dehydrodiferulic acid 6188267.732 2656705.915 3747636.486 12461630.406134 10719424.656599 6132946.989 5557737.302 5558964.246 5329144.565 7634281.442 10336878.603085 8403925.775 6793052.478 2116807.836 5618421.61 2102383.064 2244417.308 7487253.011 4563538.333 3335671.817 17466890.741604 bufalin 8689461.606 8590398.455 51401560.241580 34034549.577563 50588053.465689 137337715.531848 58279409.622617 58326961.728835 54342104.318195 28793086.072067 26121221.611060 43374478.789182 31193856.970091 47279708.275965 58804869.767493 42478849.893909 37119924.951515 53864377.239609 37855274.049306 60232658.320342 91238479.935460 3alpha-Hydroxy-12-oxo-5beta-chola-7,9(11)-dien-24-oic Acid 10658277.945124 129881776.379056 70352499.373007 80589752.640159 37123727.132024 66023490.264378 78563092.741732 79469434.256953 79462249.931206 36416778.646032 38251592.986668 40429417.323716 55233022.806965 69705051.301173 100310578.328144 297063182.828154 132577379.177787 55719973.052714 60523708.500427 51618859.970471 55795612.706664 (22E)-1alpha,3beta-Dihydroxychola-5,16,22-trien-24-oic Acid 5386708.208 12533984.515908 36840525.799260 14051802.143115 15228293.186104 49068132.662448 35110114.993804 30872422.011888 30833427.541381 21890705.750071 23678550.582939 44483473.832561 33666818.528587 57494802.378373 75672601.613057 40251653.277118 26014317.363337 17078408.315037 25181975.008982 26380406.611878 14769546.693415 12alpha-Hydroxy-3-oxochola-1,4-dien-24-oic Acid 493822.2454 60549680.180832 5585043.732 63570362.070432 15572004.827977 14053915.599506 36959807.776546 54752489.871687 55308819.538210 1236580.695 42672306.645184 8653635.507 57403754.726573 67146019.362112 11074539.374952 167722885.326878 92292636.891624 41633912.162761 20373252.920328 98824003.173770 4068943.15 methyl (4R)-4-((3R,5S,7R,9S,10S,13R,14R,17R)-3,7,14-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate 340707.6646 5628607.197 897508.9872 233357.0782 3603640.826 1465858.993 2967796.504 2979808.786 3092380.703 1264877.428 1311618.009 2382001.704 1619424.016 4207899.853 2023265.02 33655086.670823 4880961.866 2354477.571 3355762.796 3209209.297 1946044.777 methyl (R)-4-((3R,5S,7R,8S,9S,10S,13R,14R,17R)-3,7,14-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate 2397053.754 7688907.4 2540632.59 4341774.232 5063762.848 10997644.886244 7158859.801 7158207.023 7272485.819 4295835.403 2909451.32 12396629.971851 673348.0247 11274066.689495 5787215.234 33970916.063170 17913519.723689 11507889.693460 4898539.597 1226224.44 6010568.618 (5R)-5-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)hexanoic acid 8848068.329 42889994.421222 20858535.293723 13494938.292462 10876078.762639 32571503.948330 32266427.222663 30722028.587902 32263189.987121 12560386.224012 8820056.264 38343912.544155 12083879.278357 74463435.313981 11172727.293778 177283857.568469 65779957.316965 41227215.945566 14057419.987932 7369617.009 16629506.092600 (4R)-4-((1R,3S,5S,7R,9S,10S,12S,13R,14S,17R)-1,3,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 11151423.480029 26110280.047466 96310978.514793 54166773.443788 38672550.033112 58207012.005060 92253565.576520 92114810.150076 91391670.750534 102117825.989458 115163684.418337 110220934.069661 132296018.889882 128571466.307463 126135696.740492 46313312.366130 63245272.769794 39932891.608507 108826874.695955 56062099.713391 35108746.480028 (4R)-4-((3R,5R,6S,7R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 38839957.781985 112168411.900197 845662.5567 110435803.981182 103271615.551702 333409349.278333 173255225.603915 176843377.414359 176840954.869385 151758328.599907 124218747.460385 183219117.418675 255915838.300015 158328050.391277 205598572.965168 659131105.060179 253605310.158399 145803169.834048 176110534.820351 92079548.270446 291269749.316621 3alpha,12alpha-Dihydroxy-5beta-chola-7,9(11)-dien-24-oic Acid 39028194.487218 171888916.255586 287079395.516301 161160443.747674 251529365.156301 244436084.612981 395964054.758953 382779025.992525 387939889.760031 272251763.558768 214867738.741844 212937045.002100 571575291.517893 374842898.992939 829675926.016871 404796404.484339 130909277.749263 224024939.993507 206018636.891023 160819643.342989 1946569393.128200 (4R)-4-((3R,5R,6S,7R,9S,10R,12S,13R,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 107478810.714245 339389917.134161 396482681.445913 957593252.662581 315057548.508924 1379337721.788400 586487345.322231 573594981.671987 573635406.974367 218229647.632449 215567488.334032 456505784.906877 329158297.841077 379815337.881538 585671790.680550 859479349.731100 388739875.859568 350970088.022390 238091099.247421 251109922.553315 1262428001.971470 3alpha-Hydroxy-15-oxo-5beta-chol-8-en-24-oic Acid 175056262.358034 215418497.006318 487652556.703186 741364126.804989 424564573.160776 974427082.084231 650800093.375154 650803803.210716 652206848.827038 393095053.463668 219927833.997695 459648089.109865 416214224.358363 1076154818.448370 431897077.454993 876224101.418468 681443468.248338 747443946.093225 423037309.576178 616032465.425969 1474432679.317750 3alpha,12alpha-Dihydroxy-5beta-chola-7,14-dien-24-oic Acid 26342739.965777 63900081.002896 158704486.436425 96783630.781617 114957333.039528 189801637.612836 130918121.743567 128100045.435062 130907690.861896 76983730.652946 52064277.941804 88617412.360487 162745733.371808 239545033.815188 272472123.127080 432276723.402381 72863836.778873 86073047.644112 119647286.370583 124141883.199322 206417104.151905 methyl (4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate 303538.0666 8056096.1 1672865.016 2155170.956 2011759.169 5625558.587 7637012.028 8027925.044 8026981.677 1211930.071 763030.8309 1481115.384 1745262.871 6957755.523 3613549.867 119735606.459121 17570760.025189 2970702.977 2299362.034 1548167.103 3851788.551 Ala Asn Trp 6551603.463 7600706.963 15113715.271524 14366671.435287 3126374.344 4861597.959 13174633.683674 13030408.806574 13027665.202085 20086229.508221 18497215.341200 10962264.476650 17105144.084562 13231566.666692 22987392.903898 19407317.016576 10651284.819506 9058879.258 15383533.704900 13395057.159587 7423147.45 (R)-4-((3R,5R,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 147130324.080031 533407031.276352 749285954.655675 531075373.385968 515328541.464367 909088390.557662 884377269.672791 872247850.646746 884418836.237321 721569695.253785 431743481.587102 580937202.409123 1156641255.744400 1176482922.269730 817100522.900515 650770363.207573 467302261.678349 536751588.305489 559409222.999484 540454637.946616 333363574.764641 Octaethylene glycol 22057217.163337 19447221.250273 33851396.190148 24683632.616884 17613726.270158 14853891.438954 21489762.423359 21605892.071207 21555333.035606 20462738.922428 23353866.691689 22063953.908394 19302914.423259 14162513.505927 13598183.103374 14236036.739096 19481117.207208 20966721.481211 29413109.006485 27376604.466256 21443325.483476 24-Norursa-3,9(11),12-triene 0 30200049.513984 6354981.988 0 29555613.217769 35205820.408418 11421455.927166 11544775.419696 12589287.749204 458264.0552 125643.8694 1111812.574 373492.4079 36505945.446994 2394094.223 96109813.275051 60567164.323335 31470855.023809 7565064.869 489838.1199 641025.9814 4,4-Dimethylcholesta-8,14,24-trienol 217708.5589 84238589.373290 25422097.838927 102107.4714 98337537.212030 98194174.203302 74098235.247985 82301432.186419 81812775.752395 11507381.972466 2969384.679 60781609.095944 9865958.553 401770762.154758 78016982.337695 328251008.914533 185483698.576064 118877045.253401 111014601.210518 7900608.404 27375324.691009 N-Linoleoyl Leucine 190826.359 1659336.507 896242.167 2039078.681 10313875.497369 6692461.557 3684699.705 3752580.345 4100200.423 745206.8357 1472327.491 2341265.528 186938.0574 35730368.900388 8512449.293 15596918.151685 11719241.340427 4071387.852 5792318.256 323623.2366 395849.9629 25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 25-hydroxy-16,17,23,23,24,24-hexadehydrocholecalciferol 120217551.495470 582002146.779727 205756047.504800 250967804.923943 183177342.645456 199126431.646184 223474988.096953 223491016.853287 221055084.032882 98527150.112678 99634949.236382 123115929.507422 132226299.921718 211616299.377002 101387311.251350 519356440.368609 457018627.203127 206076165.083045 272304637.805510 169880138.650960 142671429.709000 Ergosta-5,7,9(11),22-Tetraen-3-beta-Ol 0 1511442.477 522069.0787 19805.35132 6905982.761 28257720.989310 3048111.79 3042701.972 2622680.665 72104.13832 163187.66 240499.9702 45883.6876 16189519.677303 2401217.411 15893620.759209 19171885.330378 6386065.604 1150315.802 0 21239.33005 24-Norursa-3,12-diene 552054.1507 4479193.411 3407534.903 275171.0188 11980220.201649 15403716.562899 6444024.261 6211669.283 6233087.425 4973775.103 4001140.582 10497080.115247 2133794.777 15168993.387167 5241686.161 13723238.029435 13804863.082785 13357877.163475 12160821.696701 1875833.165 7667061.049 N-Oleoyl Leucine 0 5230825.981 1568036.741 20399.98649 25217397.585901 21570922.792884 7674033.952 7815816.165 8386260.298 931619.9088 25206.54334 3388826.054 603778.1653 56417779.057719 9437749.193 41143931.580080 26583524.761316 6643309.763 6422821.777 350141.0413 885663.986 25-hydroxy-16,17,23,24-tetradehydrovitamin D3 / 25-hydroxy-16,17,23,24-tetradehydrocholecalciferol 10805545.518267 28396006.688757 22065050.881808 27845148.398814 13853487.316650 18896044.577685 20521991.020945 19484925.397231 19485208.536156 11683417.607249 15338863.538541 13437420.609048 16283086.269524 17002468.631816 16908457.634527 34800575.323564 20923423.240900 15149478.817606 28555202.866071 24163080.515611 13172297.580950 25-hydroxy-23,23,24,24-tetradehydrovitamin D3 / 25-hydroxy-23,23,24,24-tetradehydrocholecalciferol 8712318.721 25753632.791998 21545896.284458 23595013.475813 11710747.363606 16260644.916785 15845022.499005 16339479.345441 15845150.497375 9768593.195 10817711.047712 11840241.106840 12770560.231602 18676264.372524 14190703.856272 6248577.133 15070026.810037 12035781.408819 21019435.327617 17943453.534246 9632765.191 (2R)-2,8-Dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol 1153702.836 541709.0554 1629669.464 839394.3691 538268.3198 55266000.048403 715348.4101 705444.9747 775653.235 1579198.984 110243.6801 37899806.374004 497560.6343 773571.8643 31877379.159807 51667942.899851 241828.2629 1897829.101 513443.0179 27132807.710016 2719536.503 delta-Tocotrienol 2178685.718 1926579.516 919813.4866 11204305.660929 16985519.909912 42351055.531285 6715268.732 6722181.53 6921238.668 1832827.7 0 8157246.692 339016.8574 4223075.314 3395154.124 7611387.016 2429272.47 2848406.468 5892219.035 9053161.429 305227.4928 calicoferol A 7155830.794 10397304.305537 30984310.911991 31868080.314271 12909161.732288 45229639.800600 24620513.220170 25716224.576133 24866515.848481 16755605.395708 19195315.226843 24365587.102542 21103558.570784 22024766.313830 23348876.662907 28929079.604132 11928947.961267 6058005.761 22502035.455925 15335158.663991 7749761.642 Spirosta-3,5-diene 5885988.376 8047124.445 14052500.505518 32371523.922897 33511861.961984 81551732.053860 23666058.367274 23696629.348645 25976267.577909 20083688.116622 8280346.293 25255335.501567 14319516.868807 32437029.411439 20873267.840161 30070808.474425 17731016.337001 11844179.964099 25963089.424187 25750481.122427 11814091.035120 Stigmastan-3,5-diene 78002477.789443 65140296.015961 79947732.591366 104065330.716762 13901020.036992 14347356.263322 55796062.343428 73144748.276409 52186187.171585 26362344.522971 2238534.996 7047597.138 3116485.322 15895577.293035 50743059.095210 26902513.358592 15456708.679069 44634635.422169 15249055.460837 38439615.800000 12506277.303630 Lys Pro Pro Gly 84658438.619357 82706408.531232 154954145.177006 67751368.586506 83430467.924059 86842202.211287 109538263.462577 108858923.985029 109152166.809339 191008239.378878 127760723.995468 190531697.672770 103300630.929125 119496680.000924 173176134.137984 64227682.448181 77411972.158937 116165266.047496 80421210.969382 100793165.467674 153134764.485746 Pro Pro Lys Gly 20674239.667322 6535773.209 2727761.546 3662068.408 0 0 7496221.449 8328095.193 8317975.294 16266460.319449 26866530.036667 18972216.624504 12936235.137525 11211552.296044 17070682.791647 0 2670435.367 10361776.493988 7803607.684 9219499.717 20105427.773738 9-Hexadecenoylcarnitine 0 81372.52148 0 3092591.715 61441220.207978 89861268.350058 4268253.976 3638621.218 3623711.821 0 0 0 0 807891.579 0 21892173.401740 8053842.76 0 0 0 0 23,24-didehydro-25-hydroxyvitamin D3 / 23,24-didehydro-25-hydroxycholecalciferol 21137577.784601 83628314.285336 34756950.100489 40996306.169433 37017966.873096 60106620.481475 40156365.322266 40160388.838761 38964916.497599 18293399.718319 23147559.108314 31901025.601448 21628436.466703 63414243.170417 25419201.683338 66457804.675524 73496495.029549 33746817.319358 52013917.743319 31481926.717952 24470557.075529 Episarsasapogenin 9303786.949 26155857.094195 17699187.129779 21201918.172041 8295279.546 14860973.469992 13259210.625796 13272567.478331 13625509.554423 12824154.691280 9828140.007 8383474.669 9328303.068 2521626.115 11461162.431349 54813644.315950 21209072.604877 14341270.726367 35895332.423413 15195549.475181 11605568.460039 calicoferol E 7867028.347 6408386.373 6349704.105 756704.1595 1322545.225 24909464.465423 5542077.447 5406114.857 5545290.757 8163498.662 7883902.972 1679874.932 1635376.509 3316497.218 307816.9715 8551337.973 3206429.272 2758100.974 8010376.63 0 487605.7811 25-hydroxy-16,17-didehydrovitamin D3 / 25-hydroxy-16,17-didehydrocholecalciferol 7196751.604 22563423.591320 44324841.970805 48494028.367608 77908817.584605 195579039.601021 53716719.795456 55169260.689457 55134030.350793 34268092.178947 12075375.668652 44632029.245571 29817958.578311 48541253.896919 52125680.375691 56693475.019768 47328780.711262 38091501.420189 50266476.568837 57619696.948232 32498117.678109 13E,15E,18Z,20Z-pentacosatetraen-11-ynyl acetate 5020444.122 20791127.431878 16289340.622811 44005330.637384 42169566.638185 110325957.791746 34523072.973888 34513690.784026 35757295.887346 24990161.328767 5058161.977 39649660.888333 16832863.064183 81007360.116371 36073072.425302 53478384.035893 28083855.467151 14986509.700633 55278730.665161 53349399.411923 22302035.593336 1alpha,25-dihydroxy-9,11-didehydro-3-deoxyvitamin D3 / 1alpha,25-dihydroxy-9,11-didehydro-3-deoxycholecalciferol 5077230.61 6183640.298 7117889.833 1035275.253 30281324.442877 27187743.303357 6732842.755 6732122.479 7035021.255 6657500.017 3922722.748 7024543.275 5527672.218 9930567.628 10188412.817927 10259241.631046 12224846.527078 4794999.423 11444585.873475 22847999.758790 4708062.259 DL-Lauroylcarnitine 39392.26043 2658405.215 521427.2748 1420648.626 3591826.263 8628225.685 2031664.246 2005544.616 2005588.43 728357.4964 1975778.654 2838156.967 4612420.479 8111059.814 2667434.916 6158152.656 6244771.327 6010499.674 2640113.445 804339.4602 3027331.308 Italipyrone 6848581.816 22391383.349654 9586503.11 7231479.289 24726947.446348 11009368.717124 11626000.378683 11231463.101583 11927381.179117 8075033.639 2382078.493 3736325.809 7863018.456 2720150.565 3842032.129 3920841.03 11263366.751836 8635592.145 9519360.609 8533805.306 7502002.662 Pro Gly Leu Asp 10438225.638708 3119387.46 1486226.687 20242046.706531 1197714.513 1533790.692 4625650.963 4625116.802 2619076.707 3879745.041 21069835.968510 5454888.126 2203837.701 3435570.448 22914007.784001 13862969.447694 2085960.66 1928659.995 1558166.429 3826420.417 9292736.066 11'-Carboxy-gamma-tocotrienol 2274605.3 3507941.728 3177170.01 7174279.997 6080428.406 7679518.009 7005827.566 7729171.982 7680892.073 5505854.954 2619315.244 5234002.003 6136599.739 24683352.211716 9208108.913 25378590.551066 19319612.540279 6433443.294 17343440.660972 5456041.485 913581.8237 Putative (3-hydroxyhexadecanoyl)lysine 1543295.668 11099913.193087 14139633.249126 4718897.219 13748707.761652 34590025.265733 11161848.937126 11421165.359691 11157886.728402 2246475.428 2993985.379 6078961.538 4466520.834 16750624.968845 3180396.981 22264456.109749 9523193.379 4376004.519 16528997.141826 8814824.77 6485542.035 7-Ketocholesterol 460256.4346 7346698.282 1402554.114 861322.7274 21862419.266483 29315539.384893 7043362.339 8060284.82 8023129.674 190124.4084 599332.4436 4698482.271 1098906.456 20971613.665195 8891476.458 30443180.866198 23195937.084316 8165299.835 12704473.069525 1162394.506 2531484.509 7-Oxocholesterol 561248.0059 9321048.698 2585247.639 1526336.121 107525285.651327 81788511.285517 18692349.460748 18827932.441791 18790554.323390 3563283.476 512879.3859 9497142.355 1253353.19 30950033.793641 11985878.054290 76860952.400516 37854747.243144 21556398.094086 14022529.141361 2688572.269 3446784.906 Acetyl tributyl citrate 12814272.674988 25793103.101012 16973275.287259 19038225.009114 34215363.929770 13990163.170606 31383931.211309 31213093.233145 31300612.269802 13080781.229694 12741245.037130 28560121.666461 12505364.078682 20895575.076351 26822786.445990 22475203.214906 17260326.767488 16433416.054942 15112153.498651 15705553.609729 13812331.033778 (R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 19941936.638044 90316448.734129 76614660.871260 75762962.532316 85538735.575056 342470676.369099 143998440.174992 141461831.810475 143978867.419326 89703044.177586 37267781.152142 105100512.894654 93418137.889620 97788623.365872 178392052.013032 248754656.497061 121056625.394003 63672604.764779 58219122.042047 108330942.629233 225714108.281243 3alpha,12alpha-Dihydroxy-6-oxo-5beta-chol-7-en-24-oic Acid 29446833.192425 69057805.575931 158456378.085611 115357344.793592 91460706.903899 240978254.892564 141055804.898420 141057058.329984 139556776.719789 105945877.225258 84146772.680063 103337820.090819 97068965.162346 125270219.047899 193891583.722454 249448930.099135 120062573.564674 93537145.632426 138779390.398719 309750446.167855 190902966.755081 2beta,3beta-Dihydroxy-6-oxo-5alpha-chol-7-en-24-oic Acid 15357632.207547 18281985.629620 11715867.654477 44342364.542009 27294565.865444 45038589.561155 27084612.921716 24813561.630685 24823554.456439 11307854.274164 9600940.493 12863634.439394 13851723.913707 12722539.067329 67023891.486413 37733355.317740 22084090.431654 51208072.409507 23412101.293751 57019130.082695 23228534.051029 7a,12a-Dihydroxy-3-oxo-4-cholenoic acid 14541800.165392 24872185.805178 93302440.296270 35256037.819508 44651978.585506 129370317.597521 73543435.314908 73032013.740725 73151114.791134 27749796.952609 54362398.190136 39685687.630315 70871347.596071 121227933.946808 144319200.315373 76231173.879203 78384411.028236 50043996.240828 72284102.710335 58564110.592848 92155983.340929 3alpha-Hydroxy-7,12-dioxo-5beta-cholan-24-oic Acid 3590127.464 9878846.774 15220267.773954 8579289.753 15510352.530887 30903576.790373 18592489.382314 18239673.455005 18591981.504554 13344537.184824 20157372.086473 19968375.534944 20710508.747540 17667708.588635 29680220.107084 31295323.745193 21728448.117338 14577349.173692 18315626.379074 12000269.640931 9167021.614 MG(0:0/22:5(4Z,7Z,10Z,13Z,16Z)/0:0) 212876.8527 1200351.625 602076.1798 511908.1166 836516.26 765877.7482 706109.687 704932.8982 769576.7738 397826.5626 535194.7956 324363.8637 641782.3968 1061784.261 772376.0257 3957925.689 1080121.467 1119673.827 671194.5562 664689.3305 495781.4083 Cholest-4,6-Dien-3-One 4877292.352 52168550.673166 30549306.703586 13802536.260804 4616208.693 2918701.917 17235021.168874 18591771.610296 17239878.838600 2894098.967 1227501.37 11686651.650337 2070609.239 5639065.097 5319474.81 54481310.999407 15342486.916188 6500716.513 59987186.071065 23792997.374510 14708383.708642 Diterpene alkaloid 12051718.019779 58502524.148677 37304863.383671 37954238.110745 29450954.586747 101105012.699187 41077907.858352 39715726.783711 39721565.932006 15245164.654305 4052607.12 7291208.918 20837157.674739 33090196.765249 48020132.171373 98095849.430041 86996370.783134 36821998.188940 10181296.998085 17830894.525137 20160650.418907 N-deoxyfructosylleucylisoleucine 4025931.319 30167292.854022 53858704.778393 2899466.254 2197204.092 763117.1206 29805428.392070 29610549.699423 29290951.511549 21127358.659360 9524246.832 3030617.074 10843077.919888 90305441.220626 119753561.473407 69376369.352094 32333787.561311 19661627.586644 9378023.659 6430225.004 796783.2938 FruLeuIle 57995004.404703 43241668.086228 52969683.366769 8236053.619 25394891.140086 16309195.290147 33851008.836540 30355465.390977 30327242.366753 19841732.812523 26133202.814428 14290527.818850 1605751.59 65489706.099546 42276399.900360 52382231.507102 63744864.595223 82511138.164126 25827072.961308 9137491.746 18021791.054241 (R)-4-((3R,5R,6R,7S,8R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 57135487.328944 146003638.082723 124945549.215605 573556197.667968 190987777.149397 834249459.616149 231226972.345110 232607945.767226 232602376.322363 61435996.974172 73945203.645167 192375190.822435 94032873.540514 87871431.956590 207648868.924742 521771167.530741 199490669.837894 206289784.598859 70544275.707791 104854334.684490 289192795.039813 3-Oxocholic acid 14300041.580790 6799332.379 15975478.922632 32760861.409375 48256091.622596 113547106.597679 72350706.444739 66880806.989110 72368168.786022 67735751.330264 54841702.625096 111707086.835610 67222636.992786 60060626.915426 80847593.696463 20643223.386493 58306559.749366 36866903.516623 61937101.702125 39091622.738990 38396386.367806 (R)-4-((1R,3S,5S,7R,8S,9S,10S,12S,13R,14S,17R)-1,3,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 75653504.467729 192521368.857944 335678954.579522 315457765.910559 226472680.807213 416659950.663974 341321434.778060 312534135.106089 312458527.718169 169489489.614986 104633930.069939 194371600.498122 191243338.014117 397623599.509180 303540327.926731 1010369037.909250 362068609.146688 364444075.806471 254824129.586525 302746897.715184 627727934.219266 3beta,7alpha-Dihydroxy-12-oxo-5alpha-cholan-24-oic Acid 20355130.995209 172535360.334509 73937995.140502 109482501.433383 99880814.170472 180869509.678914 148844464.624137 140723528.963819 140714094.836434 75894689.637901 133435127.913033 147981303.986312 110358984.639269 163464318.249279 84154019.457430 518212942.776405 230369220.492632 165178762.293319 180941799.113381 54695957.335833 232114316.423395 MG(22:4(7Z,10Z,13Z,16Z)/0:0/0:0) 1046662.113 1682250.534 1483243.709 1762284.201 1976902.27 2006482.327 2417833.671 2527605.31 3315313.849 666189.2242 2228495.557 557875.7561 1521436.024 17162207.838070 3326986.417 12372768.029104 12200718.238923 1175471.558 3649969.979 1803420.493 1621545.676 NCGC00385291-01_C19H30O8_3-Buten-2-one, 4-[4-(beta-D-glucopyranosyloxy)-2-hydroxy-2,6,6-trimethylcyclohexylidene]- 4740973.311 13461203.639328 21152050.127624 6567552.818 2488308.778 3313032.34 9449762.476 9556648.322 9554517.396 7250427.952 8578489.46 6913969.891 7371014.236 9726981.139 12957082.485879 20789691.073310 9284347.15 6182924.552 9240960.735 6899141.081 3976660.163 (R)-4-((3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 1208726.262 7529728.588 13872500.848414 7070672.551 8887784.364 6933135.161 13008044.377594 12205592.351582 12054919.282522 10515888.771935 12124444.759245 12999076.447532 16325024.206815 18440205.805701 15757999.153429 21699218.992800 11682569.134290 3783444.115 28337915.568184 10698994.997771 3753996.865 (4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 6039517.685 32569612.726666 14966004.584477 31774341.058168 14328782.500807 114486398.087548 43568783.074970 43091896.017461 42619434.333817 29458909.634062 16398948.358469 37830793.311389 10891024.301000 56084500.161250 50403472.635476 143840779.595497 47212743.623233 26897660.047252 28523272.057431 11098252.086012 11065494.751599 Hyocholic acid 5272112.11 20257179.088810 18179238.942913 18756283.810626 16157807.918848 7395196.263 19099460.308716 18461415.526229 18459017.143768 15032666.710773 8583742.795 3538217.685 9634644.884 26316896.577339 14662980.881029 10228462.411929 6331943.45 4436136.704 10884003.600954 12488457.335080 2695073.051 N-Linoleoyl Glutamine 4042164.317 8322585.318 27499168.941574 23124776.746716 5599584.955 11379452.968579 12351616.849452 11838448.052455 11835962.408830 8554230.658 9253528.324 4628259.192 8513962.562 7456797.888 13247583.674302 26754657.838592 9167807.61 7216366.062 24037550.331170 11077124.564188 4679076.324 N-Linoleoyl Lysine 2263380.236 14037388.500601 10764542.450041 714969.4228 40898980.918814 7344803.219 8007718.932 8005337.751 8700348.785 8899844.91 4763838.095 7552830.877 10865498.447622 8977203.15 18414521.873766 23243737.159376 20838972.274396 6927347.748 18713635.154632 5784223.023 5658359.544 24-Norursa-3,12-dien-11-one 113367.1211 5112774.551 2343512.09 272386.269 6163811.896 4985824.366 8463243.435 8137870.516 8478912.374 529446.4953 891995.9869 4596368.784 1810611.347 25071837.509873 3422312.098 23976333.319863 30104718.313382 7551087.535 5739701.437 1338086.996 1646460.056 beta-tocotrienol 2774088.121 22347574.773859 36462074.490293 8933721.863 24357197.029396 8608569.262 19924706.300809 20388164.362486 19897299.298538 17674900.347851 15735782.958833 9013433.52 20821523.862848 21372941.776864 5148072.279 26022598.710874 48818928.251704 18039743.329690 32195984.313810 7731079.41 5608596.35 gamma-Tocotrienol 7116807.696 13603896.417656 7308425.22 11301216.083573 15426670.587599 11037173.242888 11856498.000093 12100730.828572 11470980.345982 8020028.396 7332004.342 10194880.318545 10305743.329568 20635440.322789 10321426.462428 20393080.611779 17975955.997502 10661046.906038 32666856.640342 9561238.301 15006950.946291 delta8,14-Sterol 2502382.506 231157975.987689 62533605.451749 1810958.799 227720186.215994 168434291.775565 187042283.572519 188334688.832626 200011402.323765 32578078.457504 5501750.507 122234704.107129 22547102.229428 910280424.809123 141978679.191895 775114333.767322 417320756.054491 275230783.587868 231245709.791542 20642629.448436 75314272.552724 22-Dehydroclerosterol 490955.2876 102447417.459315 11675262.042947 2436515.123 90575628.253873 88024322.224079 59115064.456789 65054274.675297 65979682.309735 3228560.993 629314.8843 32963324.991426 3312197.541 179469154.313382 29249602.314342 208802098.237876 70446011.244644 55371466.583060 39094712.750750 11729893.714660 9194009.274 25(27)-Dehydroporiferasterol 1823073.173 18498620.944617 15824379.983324 3561096.276 15591058.420842 12392147.661021 34805811.421527 39693983.726787 61532827.397230 5021741.554 523496.1479 15148965.359485 12014857.983111 96501533.187007 27369053.865947 103348367.248640 181305331.655216 25495358.623539 24147835.858875 16072130.775616 8222804.875 Lys-C18:1 0 4629196.029 5987265.658 9952150.448 9500426.053 11852638.663388 6447650.746 6443917.308 7109767.083 1319431.163 2511569.481 3782504.658 2402801.572 7089992.861 7989352.845 24910760.847522 13025893.930677 8519104.702 12136478.471200 2189401.212 6985660.317 (7,8-dimethoxy-2,2,3-trimethyl-2,3-dihydro-1H-benzo[d]azepin-4-yl)(3,4-dimethoxyphenyl)methanone 15193324.706815 23581377.727270 28498060.330311 21240177.503368 1068306.214 1167870.976 22404393.513479 21900828.068422 21848769.428059 32708006.410813 22110605.449368 19492978.257348 17956796.064438 27221661.291045 30786641.000289 45341910.495195 15981312.909796 15586695.113350 18511904.218148 22876092.999266 5108759.518 LPE 13:0 491980.9731 5692253.133 1731840.109 4603126.808 4393760.407 6322494.468 10462659.859891 14144158.431412 14140376.597020 16650826.440840 5973402.92 19524930.752812 7574306.756 98598519.463251 14146006.225956 27990278.815126 25257253.752158 10601661.763731 11718822.530141 5649433.494 9732776.347 Glu Lys His 55626823.704390 1878065.245 1247793.442 10465110.194493 332942.9639 4765050.155 10359216.114235 10837581.365634 10498271.751352 10038183.579865 6054752.097 20898582.971129 13376505.678767 2628438.005 17448361.207173 1798875.908 1880902.07 2073586.829 4046588.407 4847416.577 4966595.91 Bis(2-ethylhexyl)-phthalate 4378837.914 18296728.521263 26676782.421560 8190305.397 44452127.332680 57797979.302722 38345594.885269 44043692.646126 43713668.507542 17894178.460780 11676953.710062 21407614.875202 42241584.931414 2010261.991 89326185.493439 2069641.577 19178940.196532 27477994.463251 26742475.253923 29128549.484360 42717136.538113 12-Ketodeoxycholic acid 24502682.553936 81382835.153588 79615332.267832 69962298.448539 98082092.166910 104944769.198480 122848268.238394 128951812.588927 128982696.489171 101498764.009913 71301753.033740 95810640.160349 148979832.301896 156754546.033965 222482758.050868 147773314.097124 89923397.319182 102184922.434766 79315747.701994 81047134.821585 136948881.376225 (22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epivitamin D3 / (22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epicholecalciferol 0 20822.64056 6040294.731 557355.1592 96204.06847 18642.93339 326194.0085 267755.259 670955.039 179042.461 0 0 59417.52779 466462.7489 1093995.907 5413098.953 57555.64094 23541.0025 309363.0192 1678950.651 44111.80163 1alpha-hydroxy-24-oxo-26,27-cyclovitamin D3 / 1alpha-hydroxy-24-oxo-26,27-cyclocholecalciferol 17591205.533431 26988058.175419 66242666.333007 49188796.504056 38468915.222448 175694636.315895 61382155.950618 56974816.951449 61335151.646544 53156034.117388 33045197.899072 28717768.955814 43251423.305941 58383422.998928 60075699.332488 72247182.421280 24244553.738940 8687874.697 36816048.272791 29754211.401610 24755349.710809 Durandro 11107078.458241 21026658.901637 53139726.829927 48202681.480078 38319960.701298 116275964.971343 56888008.312664 54282778.769474 54163153.936735 47276613.034264 31658168.552177 140961371.975644 62600397.468923 53967875.281382 103164773.946170 61768323.710699 64005209.370310 3825647.627 45488019.804448 35803621.350975 26534573.969224 2-methyl-2-(3-pentadecylphenoxy)propanoic acid 19779282.392764 14236386.073293 57395303.095039 150496766.229115 84479303.401375 298926462.259117 76276243.195168 76878075.495106 76992603.805202 35059716.965336 28931686.323391 92152226.033083 61430963.419453 68063065.688456 91008714.300300 63283504.355582 33424135.451438 25896013.336741 64543753.797656 102500880.720717 38985794.446556 (22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydrovitamin D3 / (22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydrocholecalciferol 25521392.676608 30156206.653204 107633997.857264 102029577.161673 21328730.956972 114283757.481814 78874036.437353 77467376.315024 77469486.002628 87194781.100800 84296150.303614 115133205.800694 111754681.053890 109631370.789385 112922704.562741 105392408.381538 43050053.716294 18418775.528939 57681799.504893 40045681.927341 37923819.798309 alpha-Spinasterol 20344435.592917 49752953.950433 62842852.147275 34345286.442448 19867507.228790 4030422.382 52856686.799297 68385170.807615 67979036.276909 45584427.190738 418191.1756 26992215.040834 385934.6566 744836.8915 82729800.533922 10964976.717712 1367028.283 17148656.536039 3947685.703 74444345.970242 62136126.756466 poriferasta-5,22E-dien-3beta-ol 3160938.561 15542365.690550 4215729.37 3985289.362 5164201.247 19362890.526097 9048845.027 9107919.159 10481928.760569 2418640.046 59679.6378 3585740.757 121576.7985 11214886.220820 10885167.205505 10187780.773036 5707138.227 6156638.56 4620490.678 9279493.707 2354321.717 10-MethylHexadecanoylcarnitine 0 1717320.166 338604.2813 0 24145967.038861 13020558.550616 3873936.847 4189142.849 3874617.924 677780.9767 1942911.66 1604447.28 0 7029893.521 1487216.208 20766308.973375 8259787.701 6252694.28 4694251.849 0 64332.52164 6-[3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole 108786908.873674 99303472.412907 169247371.109699 120879043.358633 129742388.594092 161933811.294174 141650183.390046 141652945.403086 144244276.771227 204800064.514411 65341136.549615 206694599.942433 104305615.043497 157957444.979289 123478309.463716 113380861.011824 104224111.720306 254687964.626189 78905394.435776 93978779.576562 260424752.309971 NCGC00347704-02_C24H32O7_2H-Oxireno[1,10a]phenanthro[3,2-b]furan-10(11bH)-one, 5,7-bis(acetyloxy)-3,3a,4,5,6,7,7a,7b,8,8a-decahydro-4,4,7a,11-tetramethyl-, (1aS,3aR,5S,7S,7aR,7bS,8aR,11bR)- 9435735.365 21319139.634714 35311071.055260 20087567.570409 22424974.573277 26366306.084418 16746479.275069 14223076.684453 14303990.833665 37359863.851636 14662566.039774 43132444.076440 18134471.981314 30871285.815979 24913408.757300 9617113.632 22736998.053473 43684772.421175 15586840.715373 18749708.312274 49742271.774955 1alpha-hydroxy-22-oxovitamin D3 / 1alpha-hydroxy-22-oxocholecalciferol 3914196.662 23887200.145786 26529707.185950 22169623.605391 7887602.268 35796611.717218 22008526.600484 22039151.343323 19265033.414647 11322957.149645 13103794.235336 2593762.472 17585691.538290 14962979.771743 15522077.051206 32357423.497494 27290851.721177 10378711.752862 26015878.483603 21890668.087497 4070217.877 (2R,3R,6R)-6-((3R,5S,7R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-hydroxy-2-methylheptanoic acid 15305388.667019 26683087.924730 47265352.049920 76686084.866526 63467354.641904 115195511.768218 50752725.927214 49317050.786136 50062906.197284 63935977.220261 17996441.037542 38681970.673969 42497137.937163 71253717.102526 68431847.856162 42646871.944842 34816562.904352 28324226.154649 52184220.223806 85216088.015376 32438716.336754 25-hydroxy-1-oxo-3-epiprevitamin D3 / 25-hydroxy-1-oxo-3-epiprecholecalciferol 3415065.251 10784086.299398 8655419.964 12654616.792306 24365591.199990 20872872.760455 15737114.718952 13516332.449838 14440879.687552 8218268.045 3806664.128 10941777.836480 7968461.822 16026265.045941 13924281.961749 14770366.142300 7901528.528 6370811.694 9315512.371 13395353.978696 17778802.834546 16-Dehydroepicalcitriol 11043505.644800 21926374.406995 78976116.133613 52699280.243637 26547566.747079 121139954.416801 39339380.360976 39577283.520820 39340055.749835 32179291.518815 32734592.263019 43126854.994423 36106868.468801 50413175.123682 44789660.272064 59906562.744473 24248288.427019 13135367.172053 35202377.938873 32272556.913240 16819673.353033 25-hydroxy-23-oxovitamin D3 / 25-hydroxy-23-oxocholecalciferol 25752707.152537 48280399.023322 54357312.049600 93614933.608981 75320227.414694 216880017.662508 81042896.758601 82505616.454268 82503739.830777 59377747.504782 23171567.421631 85191180.854288 50780120.288535 96725509.122733 85585462.480391 113022688.263298 73810076.168551 63099424.084369 83646519.841605 118075811.815678 51088662.828207 Diosgenin 5893715.448 26299718.596085 23280465.843024 22859179.183470 22099949.819801 54901080.550906 21058259.894074 21058344.884329 22473933.816816 25817922.912741 13947612.599120 28563416.254502 22310606.984103 45615658.115833 35298104.685901 12945200.561547 32909103.023518 13987030.472075 18816680.173911 36297000.150354 14520381.743118 1-Phenyl-1,3-docosanedione 70288.74388 2099213.765 392660.7451 92188.24784 5499467.231 8427479.693 3096355.351 2834009.082 2805207.61 615120.9058 61393.83315 2421895.924 0 9988951.596 2707685.657 13103175.837568 9423650.455 5623315.329 4738345.195 711331.7602 280928.0705 beta-Tocopherol 302957.8764 261343.0599 543439.5327 0 10038826.643904 1153345.852 533181.3311 539225.1632 435500.8623 740824.2459 5542977.593 11523725.365530 1082856.297 5969204.467 496567.4057 4363962.497 4108459.532 1423868.008 958582.0377 2522242.85 3289306.249 rac-B-tocopherol 10795614.284643 0 4455584.304 9745156.673 66391488.622976 10842102.520475 5423273.665 113379.7191 3409658.2 5764228.653 41461608.832209 29138456.319084 11777598.495832 5686022.92 3683735.367 1477008.135 5616706.147 12114359.459080 0 19067602.455866 35535147.937804 7 alpha,26-Dihydroxy-4-cholesten-3-one 3296472.915 6469170.434 17626029.593271 21422069.854385 38610994.928312 79214026.131497 10467190.247712 10460935.734288 10102683.300933 9411415.641 9615490.748 3963579.24 6024680.641 8979235.329 13806214.133928 21174433.062989 4721908.028 5108768.617 23749334.836659 15964770.399913 9437331.119 7a,12a-Dihydroxy-cholestene-3-one 9992943.156 22573572.769263 24859101.836779 26410833.126668 7811457.145 13202371.861793 17095603.783457 18289444.798579 17081820.914230 9252738.844 10623314.715659 9184536.615 17569397.980977 13870683.110744 14000932.731315 33828257.463122 15598159.783843 8922545.146 22665384.907440 20272165.222426 8883915.893 24,25-hydroxyvitamin D3 4080616.145 17411715.384581 18085185.420853 30924880.177441 49897019.560908 167812589.560322 35280929.204757 36225890.371791 35283011.831579 24540037.283547 7755882.88 27846464.412163 24157438.391902 25192643.524569 42439648.597364 31523166.194469 23793065.152925 20184345.071174 31859024.005211 39155454.752198 19643748.857630 NCGC00253541-03_C27H40O2_(2R)-2,8-Dimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]-6-chromanol 13783486.301072 23075251.519943 26787346.401932 54773293.347651 10508320.687101 42067365.597345 26387818.510428 26348381.197981 33340558.321018 16595329.222325 12127076.628227 17948043.061602 17323432.067507 27861238.115373 17086433.043680 73790669.483660 12242134.276092 9249395.061 60146384.285826 32068606.641107 22363504.862114 (1R,3aS,9bS,11aR)-7-hydroxy-1-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-3a,6,6,9b,11a-pentamethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-4-one 2097106.042 2626281.686 3533896.249 1666703.311 19387067.002057 8572349.805 14583541.571132 14893666.825261 15227036.011658 8398050.062 8482196.941 19226611.357315 3399325.278 44863207.512962 59298664.519902 8942135.831 54918538.718474 8319565.46 15027314.419144 1123244.759 2744005.39 5beta-Cholestane-3alpha,7alpha,26-triol 0 3371067.108 443736.492 0 1071748.341 1294937.971 2346291.344 2379600.169 2632522.865 0 0 1268988.53 198147.439 19083270.234083 2167983.39 21745826.530342 13102324.067322 3104412.016 2191625.538 26736.48627 326613.6028 7-[2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid 3890615.499 11203040.984240 17689489.581919 10174794.033737 13597437.259313 49389994.107490 24686408.611642 24491138.382976 29275616.404763 23113971.756824 20837677.687946 16206673.584404 14517588.077948 24047512.233362 28684383.063481 43243458.397235 19624664.476485 15469223.945857 10218154.289197 4420884.081 10702619.262377 7-Hydroxy-4-cholesten-3-one 18569743.484796 114049933.267593 102221714.787368 44066702.150328 28577477.981160 27433889.145789 64558614.337552 63058791.138190 65854422.908080 16680321.861972 17559614.407847 38550731.411964 26876281.402310 60540089.205245 22815078.953448 161135408.202764 67927995.912492 26922900.489392 166009513.648703 78047073.247838 49905948.373194 Glochidone putative 10203339.693720 55960061.371333 21049078.189905 10620966.393563 185310607.154264 58008529.812807 105781426.689593 105891776.439385 108613592.981287 47661358.992419 17193792.234777 139846301.187075 41143808.291753 315460474.221100 192051607.181048 129296290.651474 250977864.199323 137603800.436845 162432597.076418 25043773.753147 75898673.932119 LPE O-15:1 637029.5528 4046355.498 1584145.892 1033451.274 11649365.117416 7234508.576 2752954.274 2755466.57 2920330.573 886177.1915 902270.4807 2873181.473 1318679.263 23876231.228661 4864750.722 12471982.102275 11771562.015361 2025634.147 925412.6421 1279632.587 1519589.725 Citreoviridin putative annotated in Paecelomyces 42405276.265447 28951639.869375 51464873.617256 21863826.940148 17085933.377633 20669715.670862 33130243.344603 33224127.902073 33129645.328325 35847700.341650 33580614.604690 23185463.902804 24309047.759128 47375131.280422 50133819.243496 31967773.273356 38493485.385939 45338842.653664 24576282.610192 48543512.996136 22611905.941957 Arg Ser Tyr 40329130.941393 55699016.558774 40939235.232034 60859296.506776 59754115.893616 63479942.134090 63834385.089874 67573651.721679 67283524.568406 56371126.732152 54955241.011487 61474909.801469 52082381.946025 71352841.733509 70525674.129834 43889772.922142 67575456.881906 65094820.462829 69891614.502512 56856280.909259 67212871.080869 Ser Tyr Arg 55339192.175762 16409780.049677 23544255.799058 49450142.069354 36917985.564888 74575761.841375 51620460.235931 51571149.564280 46465683.761600 20850941.863018 27060340.808134 49906807.370978 48112136.567662 51694820.052660 64205066.157660 48458408.509964 30952331.565465 46787003.249960 52661456.467703 29822877.200744 29046989.910663 Didrovaltratum 10797574.000638 15533412.140903 10498026.435146 11462003.093413 10651382.360717 11963388.767841 13100655.262410 13054414.998614 14095144.996342 10510250.959004 9351282.661 10371508.812814 13315135.025364 10183539.001614 11834004.208219 9348830.063 11127236.076145 11779671.603059 18639140.161340 10970788.660673 12153643.054498 Arg Tyr Ser 50086786.303552 32597505.125363 22037693.340544 40259736.646937 35366080.517358 23498377.444119 21045575.719591 33488902.988745 33147361.449559 28176104.564638 37639851.825472 26468844.454481 24017530.153205 32165737.586845 20889628.588523 42147891.243958 34492569.591276 22545323.641366 30157018.036245 31392108.879731 30118276.005688 Ser Arg Tyr 0 14262508.676183 33815793.157317 0 23135915.745290 8375346.865 20373070.358622 28579567.076964 28770867.740202 725353.1944 10713187.259253 9906162.65 15024748.399315 29013945.925121 39752509.270333 24154648.441447 25310936.802760 42945488.987974 29207371.765590 17930314.755963 7447083.634 (4R)-4-((3R,5S,6R,7R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 3575572.56 12173789.060909 18332055.500540 25779686.642935 8197020.661 57484842.253036 20351091.167506 20030534.167663 20351003.401438 12175227.164231 17258963.271932 30580345.903898 15818776.469504 17362877.593632 26611820.639849 26827327.501565 12322529.631222 10890562.001481 25014267.579840 13688560.978907 8822539.261 LysoPA(O-18:0/0:0) 2618092.391 22370717.403916 6086319.687 1629621.628 12908316.682591 22826377.444350 13671159.406074 13893947.320114 13885935.103210 4305408.122 4931052.45 8694498.579 5974481.568 14947955.437492 6641103.894 59800817.257357 63072035.894459 27375773.931552 23485141.817231 10309625.544571 4116842.159 25-Hydroxycholesterol 4703239.159 26141203.238154 264897554.121195 34270838.967760 19680947.721999 49779337.731170 52741338.391506 52995426.549212 52995062.824450 8736498.052 8270284.434 40079491.786983 31021637.965133 21400220.591799 16567970.123495 56881891.052569 24490586.801081 10477452.866824 252801896.849258 123748574.210534 25474472.884518 Stigmast-4,22-diene-3,6-dione 9284741.496 17311877.517537 10663618.105673 11953644.869565 24753084.589626 19141126.574377 21180737.992209 22968117.086990 22679744.365920 10032419.703998 9729650.991 19435902.028321 4418981.96 31457197.422855 30478940.652392 54700910.297504 48654082.918153 15029744.235565 19735614.206114 6718103.171 19998291.316565 alpha-Tocotrienol 3152573.255 22379007.366769 14051883.209006 1122672.15 12547193.561430 15077092.101203 17631838.722115 21131018.150676 17733251.730452 6155718.577 5621371.04 11953042.996189 7260266.442 51333852.742045 10422068.091941 61129136.720719 52470901.299778 20567184.382043 14267592.078546 7500416.267 5721700.553 delta-tocopherol 2436226.781 43768230.537209 16652102.471358 4886411.155 31947889.195204 35138724.768062 31607614.492650 31623387.253856 32798220.520488 5138633.879 3401806.376 16448195.503400 5325424.561 147672469.529468 22145987.858404 124192129.460754 110129181.783843 55278815.851786 34103788.056018 5371380.275 16265132.436277 (22E,24R)-Stigmasta-4,22-diene-3,6-dione 4830233.342 24763864.504000 19637684.495074 6090694.383 35899814.186644 43718663.308370 24252208.456294 24252524.838828 23858861.816272 10784209.776806 8607171.301 21051381.027178 11317644.842875 76090151.980692 15416516.996109 63933586.883148 47312213.669548 24644000.028949 25364445.597782 10260907.999562 13044063.115842 PE O-12:0_2:0 4524216.545 84472454.042504 30905569.238863 3440270.48 46609769.361801 64529371.631453 104252865.110725 99457870.840396 104258025.107232 71910979.821953 36065199.726895 123896132.853310 30013778.274508 659111494.194765 177811089.030982 439552991.809174 249667174.830054 95966622.847525 98722144.353870 22155950.437678 51380193.932498 Bile acid 89992418.746505 87652739.410189 43286218.050476 517778231.492442 162782027.524756 568337455.853397 246967279.125071 241974626.526191 247912588.527633 83134537.606146 118356134.939080 272327519.463537 103965079.039533 47610171.587941 161718457.680103 179844330.375117 109734987.279681 93833252.291786 68531767.956504 134128488.132346 66945809.199146 Vaccenyl carnitine 140215.7913 22182631.776417 5759696.041 0 273061835.120795 198268067.488663 45020584.259905 45021447.473385 45287034.350263 8038390.672 1332911.611 27769462.569598 3602169.335 93071663.806077 31831580.124081 208991302.800495 85339083.945135 42578445.591987 36693396.929626 2998684.792 3978631.24 p-tert-Octylphenol pentaglycol ether 57649993.066548 48878923.468848 53718671.345941 56942787.480272 57964817.819915 65435085.360132 62363235.954092 62313961.511011 66165245.052807 73586004.640534 57878092.673956 55307199.315485 57869275.805240 45197975.816344 52940175.720672 50242150.872796 44060454.120931 55235098.771777 55890937.968140 54181160.442288 63610876.635679 (3beta,5alpha,6alpha,7alpha,22E,24R)-5,6-Epoxyergosta-8,14,22-triene-3,7-diol 754259.9394 960965.6266 720249.3642 939401.1891 2032216.486 4400432.826 2282664.726 2305157.196 2547464.021 876888.3839 749242.2724 613817.5347 1008906.929 13550760.767485 607606.6652 15042902.024564 18767043.433435 3370711.029 5926923.811 519828.3371 1086515.773 13'-Hydroxy-gamma-tocotrienol 1513839.332 8919071.22 546886.1234 1214218.968 2995445.572 12624994.993366 7015054.151 7217779.68 7675094.531 1684714.819 1005291.456 4177529.56 4169845.311 119395713.065329 9205696.897 33788214.398209 34769882.698051 4891631.863 4005818.724 976239.7875 6042833.556 Stigmast-22-ene-3,6-dione 114267.8647 110347658.789657 50563226.397402 135876.6522 63891248.130571 105695043.375585 86975685.653956 87249769.705792 91438576.831205 7246979.445 1928363.575 30130296.563588 8507659.941 395311495.325579 59381901.374145 495713518.359219 411881843.926377 102443100.156515 88733537.690014 7305474.796 9491323.619 (6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one 0 4637848.537 1554939.383 0 6929120.764 13595275.225162 5201224.188 5201118.643 5309045.831 900190.551 326573.5899 4090440.48 287952.4223 21572179.422888 4304117.779 21500883.707153 14551115.121941 8537897.101 7003751.83 153363.8273 1811227.837 Falipamil 3385057.459 27984686.682492 22905129.770104 9589856.435 8739139.437 10614095.561884 29209418.176559 29028051.564689 29026677.544206 23245256.653640 11989108.390610 20582907.950572 30793730.664887 51025296.279462 90454181.055083 84849105.649918 16601753.091211 19987838.001640 8300485.784 11854204.543093 20348372.491292 Dioctyl phthalate 4111176.652 19158883.793338 21379244.544680 9969804.745 15710834.356667 19333033.534889 20238335.574928 24874226.787505 24835271.176598 13090513.998788 8592670.704 12069805.887276 19664153.995508 24948998.492704 68821942.862836 37490947.538202 12111958.687235 15110331.752871 8928086.935 12449654.771531 17443240.266352 Spirostane-3,6-dione 569551.4707 6744809.068 12294216.937494 10653026.207073 6735458.631 32538182.864346 15427185.782487 15213529.712463 17955151.850323 9398336.298 7642414.619 9657173.276 10037319.292760 11307864.342040 9100836.179 15570537.277593 7791367.897 4995982.953 10891731.959412 8924799.622 287830.5116 Schidigeragenin B 6141434.406 6743712.197 24087564.312831 30299562.741515 8586042.248 39421011.323607 28208816.294312 24477473.664585 24506507.284375 11507872.803591 21338638.026643 18712037.110809 13425489.057978 14557835.124275 18483314.378520 20165228.984072 10659820.943526 5890762.684 13492508.984821 9196911.767 3164408.818 5alpha-Stigmastan-3,6-dione 179739.5826 16880665.820283 3802669.435 254226.2426 16806864.171415 29965210.819129 11684271.164795 11679857.039486 13235913.415887 2544750.71 6272569.621 6050337.043 1484835.964 31001555.446275 5726196.015 26842133.180375 49013394.364570 14818940.574280 8004552.446 4433601.453 5554212.151 4alpha-hydroxymethyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol 6645849.216 17593340.898006 12926344.541953 2674434.978 139195997.249667 173825362.377075 33249918.760586 32221244.016940 31102686.244669 19857897.020324 102983603.557097 57988722.404295 20458994.712953 61756092.313695 20742941.011159 113993134.004400 60377495.338581 41792714.311518 29594019.698231 60997909.343994 66043289.013538 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carbaldehyde 11025811.846446 3694677.436 5826364.913 2599843.819 155502650.135601 28904246.210788 15168618.997296 11076042.332308 11924248.236494 20917227.695172 129060369.021495 59330557.974917 41779794.395953 25904718.284413 5186063.182 3472727.619 20093123.034840 14819369.409645 11500235.336988 80321193.747982 78022591.575817 Nuatigenin 2382810.788 10504473.300620 18738228.127755 14485265.904264 18847817.400540 39083337.415694 16514768.498985 16521775.196839 15581614.846848 4596578.174 8394434.299 12790544.108679 15352172.515577 21854206.322557 23674250.645801 25002150.569729 13099940.456422 11073773.775132 6877743.191 21540986.137807 19692290.136802 3beta-Hydroxy-5alpha,6alpha-epoxy-9-oxo-9,10-seco-5-cholest-7-en-11-al 5957282.567 4181963.246 19434194.058096 20641599.081332 28396183.451223 41391557.814649 14901038.554100 18369194.279702 18618564.356740 24273478.190822 17010028.143045 12386314.567274 20150388.931923 29441513.742742 46790911.684681 36426922.563516 15375556.095276 14169448.942869 35853031.725733 29031145.468791 4514939.936 Hecogenin 17950690.783906 21037858.219568 69856727.139808 52943397.617887 20055337.315353 190289642.337814 57565323.073581 55822984.392281 55835823.793686 72836405.474869 51131535.749424 76275310.420273 73773961.222916 76837342.525770 79987112.090165 74452026.155278 31391438.293545 16309149.452176 39823481.616486 30075559.110908 26259854.100828 (2R,3R,6R)-3-hydroxy-2-methyl-6-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic acid 14930169.120730 23765740.464942 76969416.979041 51790867.541053 64201818.541546 168118080.358631 62032156.350165 62033094.271503 63613286.497651 34787522.466427 34867419.481975 60898044.107888 49916100.244270 69943350.186548 81030601.953947 60892624.268046 40082652.405110 29138191.104885 43504011.176456 63701313.739914 32989978.159102 (2R,3S,6R)-3-hydroxy-2-methyl-6-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic acid 22236768.159877 25203755.859829 83021789.099456 71637217.662678 107423819.014407 184361683.421167 86628181.441911 86459544.528005 86459654.637938 89084155.672332 40158902.921820 86604963.344521 75452733.952079 106841042.174990 192228206.844649 71591850.399578 60314011.998513 34527394.729906 74235721.967910 123655086.926077 58095345.509726 MG(24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0/0:0) 9472637.065 16311744.822216 24614680.252159 36234839.560389 34893511.419807 153274214.747686 30524703.630984 30749304.153279 30530424.663340 26370138.880901 18334968.627441 47189510.614865 27121415.213336 39006682.828828 42454817.173531 69573887.652546 17195504.614409 15947191.125478 29532113.588740 34387092.233504 24090905.448891 4alpha-Hydroxymethyl-4beta-methyl-5alpha-cholesta-8-en-3beta-ol 1110957.408 3808194.428 1054417.588 957274.8854 15456992.129822 21815988.084466 5816103.039 6272591.572 5833293.916 1271993.782 2402575.599 3530580.455 927776.7356 18474120.463424 5279269.313 23802215.376293 18695508.233817 9024681.752 5594973.615 1659782.118 2324300.646 Nonaethylene Glycol 18828132.903441 13378353.930447 26980962.529182 24123438.441659 17957210.908978 18806168.446911 17838214.999129 17522166.144099 17521302.611848 14638679.850774 12626924.672944 14717873.826234 12794563.275733 8877126.719 10044313.180630 15745771.744164 16173177.312344 15594767.268628 27122689.492115 18328412.848369 17552419.803942 Glycochenodeoxycholate 1377868.966 10604499.822689 8190241.264 1540658.045 18674426.445511 24090161.245767 7153672.032 7101559.506 7154549.359 5587733.229 1788804.768 3440308.444 6239071.561 11552987.533698 7903263.799 46324058.083820 8258023.346 4632401.715 7046129.267 2854645.046 1546321.165 Forskolin 3283004.477 4051603.705 1445238.91 557072.207 2722703.415 1160659.627 2223237.966 2629195.575 2235272.356 3035122.881 1124430.543 249817.2128 302249.2171 116960375.257549 8788509.361 62212888.283975 94217238.614182 1832430.042 3602947.141 117576.4958 68348.95445 1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine 63423258.975034 581092960.209977 416513699.115730 261996346.588483 77139891.726225 44448746.249233 274934818.439729 280057759.571965 280002369.940512 119558366.393644 140473479.006897 78553364.335523 122362490.698867 293261655.983070 526735505.257677 842349590.607956 369726828.362929 155505791.993464 120831758.796092 183064783.019593 71090487.918024 Cadabicine 5200532.085 6664775.677 10302415.862561 9853424.482 3097082.798 3504895.573 9642253.445 9413907.673 9407307.398 11226159.208668 19532759.632577 13289736.199509 15119465.561937 8319338.53 20575709.493179 7358944.031 7096943.124 4446559.299 10228332.045601 9458336.54 4767348.92 Solasodine 0 3243325.064 154643.2378 0 2745169.772 1606890.577 838143.5757 879993.0986 837262.4529 40800.65746 0 0 0 12479603.334678 834433.1749 20061817.433390 13468631.976424 1037244.803 1016526.802 26232.05326 0 NCGC00381156-01_C24H30O6_Methyl 3-[(1E,3E)-3,5-dimethyl-1,3-heptadien-1-yl]-8-hydroxy-6a,8-dimethyl-6-oxo-6a,8,9,9a-tetrahydro-6H-furo[2,3-h]isochromene-9-carboxylate 2919943.125 3756140.179 10225940.927840 7735880.02 5343781.583 6516970.719 7795117.113 9164315.775 9171819.889 5913747.074 10899960.522336 13870965.175569 2660431.815 8095387.911 6111138.831 1286548.094 3816396.511 3165220.794 2550334.641 7905121.094 14154289.218673 (2'R,4R,5'R,6aR,6bS,8aS,8bR,9S,11aS,12aR,12bS)-5',6a,8a,9-tetramethyl-1,3,3',4,4',5,5',6,6a,6b,6',7,8,8a,8b,9,11a,12,12a,12b-icosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-pyran]-4-ol 22190294.952745 55625299.988461 70376485.851635 50001516.877287 30303491.860068 68849322.654279 38764607.467759 39212020.748353 38765073.291612 20795387.043600 48170453.834215 33255460.388613 65083000.902341 59545456.042369 58699682.584882 184692313.024695 37558459.150330 28813984.111298 76641188.980195 39717539.645027 32380702.844023 5beta-Cholestane-3alpha,7alpha,12alpha,26-tetrol 0 3890889.501 42131.66274 0 1077398.77 2431015.094 2493049 2834216.74 2814543.024 0 0 737596.4771 19921.27622 14186675.868022 2321803.66 14808736.733931 10987644.990899 3421119.04 4402227.435 0 163540.4967 Dicoumaroyl Spermidine 11001286.912249 6933876.611 14393374.394463 16590351.327228 8692327.409 3649276.754 11966742.535265 11233225.997932 11234208.464945 11472537.217899 18963541.171361 15841295.552657 17950543.446730 12420007.840814 21699220.785448 5977792.161 7623298.495 7201696.643 6663663.998 20090632.015207 9028240.881 LPE O-16:1 11649421.906681 209358907.209031 48641631.641709 1455503.131 462191151.785998 215338047.248178 134607141.933347 137542302.493630 137507884.111102 38151478.371972 12592247.536852 231143019.583259 20025417.066608 593577669.177592 278980187.257045 156358748.009214 361631984.813908 97387083.008590 81366270.925274 24925287.376619 35179361.399984 Sotrastaurin 7817738.473 4353601.656 9063465.753 14850688.742339 2957965.668 5751794.607 6337000.678 6108191.766 6337418.273 12387337.245611 3124348.042 3480341.235 5142894.637 5337602.726 12813676.275780 4270352.813 5430923.917 5630335.878 2301817.039 2946639.247 4132055.541 tigogenin 32444421.546606 103653518.827236 88084892.818445 51637565.889403 66495310.042694 71926525.153828 72211954.151510 72216447.627290 73619855.490888 57484970.954932 46564725.998173 62038531.954038 56897467.846902 121950318.977241 81253538.946347 70822016.478520 106103602.991343 53924034.054702 103306725.100917 81423777.921175 55627621.806190 Thujyl 19-trachylobanoate 6163269.109 8616891.701 625605.3031 3266556.838 49425791.995347 5388537.686 14682844.786237 14963409.866369 14951894.816275 5328544.922 4982095.387 19040000.714972 4952689.211 27039075.469844 17449307.957740 6559747.764 39366605.084828 18226114.552808 26780699.935518 32589150.355384 9205572.093 Carissic acid 0 0 2638714.488 0 35415267.555187 22582910.412461 5251588.123 5341185.14 5340473.894 1327810.77 2598073.961 3235818.204 572856.1759 21903583.076748 5329762.755 20297602.138145 17742289.093686 3258110.216 6885328.545 0 0 LysoPE(0:0/15:0) 21598235.760178 215317107.894838 63850365.429930 28888966.690973 214208542.864192 389136761.156436 317475154.450740 322186652.790638 322076210.879982 198286324.435040 95468157.303014 337540957.681358 89814629.313357 2119785390.167040 622226117.585269 2069200460.427310 640457410.209196 279436703.010943 387850943.228451 83465448.404776 168202913.545997 Diferuloyl putrescine 54902388.834958 32696098.590404 53879980.301436 496792340.670661 104082877.571288 50471036.760977 144713923.197818 142554816.098643 142564651.013296 153063256.328134 111782654.737653 40012197.317173 130631262.417888 92646674.333684 359652892.864185 131206158.103849 71622971.378955 61435357.970977 266220454.603717 156355836.206802 109649177.954151 13'-Hydroxy-alpha-tocotrienol 14729298.135259 67917751.260510 18751063.095503 2371109.625 52266144.906658 96667727.216056 91936487.166780 93182653.607679 93178643.485845 43337624.571182 17661770.233633 158242068.482551 7425094.039 525584477.177014 275594749.294943 447900657.373039 225617070.037066 133543675.277742 158782611.294841 11648052.252692 32441004.861664 4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol 27196310.165927 6115351.383 32159511.462955 20696256.521138 13179865.409695 0 9306703.855 8869960.552 8892870.886 1161762.71 9360477.346 3229953.335 0 795138.2918 7995508.485 0 1564663.508 2799632.314 7005216.443 18624698.071336 12164529.116536 Oleanane -4H, + 2O 25357640.049680 132751422.884806 50124931.601059 27077162.312708 468678565.906843 151137545.164447 261968993.987882 279617328.431803 279166098.642499 121501745.610487 45469223.471003 357681616.495952 105584608.039403 788010239.679016 626231434.903634 306082384.422935 640835676.659960 342206157.723805 413796580.722251 65110003.275224 199398995.924598 3-Hydroxy-11Z-octadecenoylcarnitine 7103090.149 1513003.856 0 12715601.337545 5669072.482 20474481.937633 2629723.767 1890320.175 2678591.717 2874805.428 3986513.959 4515184.889 2850713.278 1214675.508 3284926.231 3117574.152 1293442.779 735854.6182 2458812.794 9142630.178 3761296.178 3-Hydroxy-9Z-octadecenoylcarnitine 5559289.848 0 0 0 6805374.888 33689900.993340 1626451.416 1594268.676 1587754.247 0 0 586553.9962 0 1216429.043 653029.1179 4949731.579 1625724.525 258697.252 0 0 1663145.745 Met His Arg 1085833.816 661145.9882 6740943.771 17262602.195078 2811640.077 3984331.661 4361741.496 4433049.423 4362368.526 4210388.63 6221643.656 4388522.212 7537632.686 7425507.464 10747999.973536 3456428.392 2037150.864 1616826.313 9642001.8 4349915.199 3699216.538 ethyl 4-((1S,2S,11S,16S,5R,7R,10R,14R,15R)-5,16-dihydroxy-2,15-dimethyltetracy clo[8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoate 983318.1002 10270615.570488 5316504.44 6281713.819 7433886.965 4972362.926 8893224.572 9134499.546 9131592.611 1277773.527 1846567.742 630351.908 1594345.774 6698888.195 5387266.051 28667404.971800 27245947.944883 13512587.765443 18840134.771804 7892802.318 2803388.361 4a-Methylzymosterol-4-carboxylic acid 2247041.736 13947579.430081 12032657.450499 0 14831731.005973 19595108.869748 16004627.984960 16037190.806916 17502080.791103 1290050.045 372678.8532 4562712.983 2056815.522 92986155.985831 12889695.961030 81787520.228357 72001455.757213 19723968.131738 33366798.811162 1266714.132 9636127.076 (3R,5S,7R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)hexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol 7175991.248 39515982.129194 26324986.552857 3987227.799 23137234.184244 41188215.764255 37719033.958463 38059796.155634 41835593.215253 12269472.351532 8601356.105 27901537.929491 9845487.313 123053299.446430 41993524.954856 97109215.190267 78917585.466783 30052955.704498 31016402.747064 13269580.463323 9560923.956 4a-Carboxy-4b-methyl-5a-cholesta-8,24-dien-3b-ol 5771570.678 21419917.474314 15732281.480980 7013144.13 26302285.309386 24829275.545168 24146930.616379 24162656.204050 25293381.086469 11474182.851090 10332295.711309 22027920.671859 15113632.659599 63329137.938992 18876754.421477 63308392.113355 60062543.570024 15726025.851773 28564543.055296 13914570.097763 8583896.29 3-Hydroxyoctadecanoylcarnitine 659349.8686 1248601.499 2599317.174 594672.7862 16280589.721656 31872883.105293 4499913.956 4497589.339 4352879.307 646838.2165 1343514.432 4928188.597 4028290.802 16595612.950207 4231256.243 18382230.744410 8478327.667 4423291.685 1158560.34 275031.8922 2434692.621 Ser Leu Leu Leu 357946.2537 5966246.183 2690778.624 6916937.57 3535905.297 4632846.302 3397254.314 3675247.085 3433292.292 2846588.763 2038171.773 1506301.816 2936450.896 4105546.032 4820180.783 3555711.113 2639835.762 871717.2623 10074050.090116 6960722.427 7950222.067 Ser Ile Leu Leu 32375742.038880 91730406.103159 178706483.963645 16285229.041662 23155191.040722 18500118.021540 53238496.096421 52287867.830748 52424275.070246 8911833.28 8867281.727 26919191.670435 14847326.347431 14585371.927400 14248152.417238 26780703.337901 61719766.743023 28804402.755208 87005057.884129 97420299.266376 44303049.195151 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate 634214.3448 1851000.336 2225589.128 57240.03502 16026228.959358 3196461.605 2808298.413 2530885.389 2648538.148 2213284.84 10046223.400236 5889086.132 4049368.7 4298121.725 808245.6999 2657958.918 6311321.088 8593830.866 792126.4683 12235704.842070 8940116.22 Taccagenin 3757436.704 7445893.229 18175449.793618 14837179.871088 12173635.552095 43811894.752156 15446198.033313 15143991.449406 15147143.396174 13185384.910732 10540263.838023 14692384.944785 14150738.220529 18425015.795279 19830909.542462 18624429.645921 11082366.752975 6671580.853 13117979.067082 11676893.694050 7237298.352 alpha-Tocopherolquinone 4242544.945 0 519842.6792 159245.0021 13264165.863682 1221720.236 1111312.77 0 753939.3509 1338450.42 16062476.190320 9367218.437 1221106.897 2294505.88 193154.9204 111592.8323 2077120.592 2744145.003 0 5343350.368 8012545.183 Glycocholic acid 7117519.103 9450982.843 17067441.763698 20944450.121057 3814643.123 9080726.441 13491157.275953 13074960.758818 13075686.583667 11501209.196008 9758359.056 11080023.089507 9113173.221 11150578.980061 20432031.999771 26227618.224655 10142097.435415 8237675.925 23464004.347993 13077109.388698 6534101.24 O-arachidonoylcarnitine 23086.80106 958117.3509 1053281.12 320096.7134 32017966.145760 41013045.992002 4715075.38 4715083.281 4690194.131 128967.6899 127011.6232 1658142.291 388212.3639 1888648.15 2696472.711 8098018.976 6765130.234 662966.4673 1047048.389 561080.9257 550679.594 [(2E,6Z,10Z)-7,11-bis(acetyloxymethyl)-3,15-dimethylhexadeca-2,6,10,14-tetraenyl] acetate 8791175.083 10992102.171596 5810079.927 10936932.002479 21857470.597293 21055374.052934 11471447.490337 9739838.354 11442027.036287 9066593.23 7534164.444 18747532.505129 8898955.392 12738142.815147 15000046.914444 13321946.623128 12801774.434013 10467982.198537 11469136.351648 11223217.250467 11726763.865124 Glycoursodeoxycholic acid 4873079.032 20395420.393419 13531494.248497 5556684.788 1924947.483 6167996.704 17994189.262733 18135173.245042 17994203.468314 8448530.798 2544259.556 11471992.619338 5710993.859 28946441.567585 20214318.687343 101914438.537580 20166861.946372 10347808.270073 14456008.857461 7330733.627 1208841.052 Icosa-8,11,14-trienoylcarnitine 0 53179.48651 613219.5015 0 32721039.287056 18807759.030016 2826175.326 2934501.477 2888365.947 0 0 1035484.385 0 1121926.53 1693780.847 5678422.209 5148370.558 443617.8454 141552.3934 299390.6123 1513730.07 (1S,2R,5R,6R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,?.02,?.01?,1?]nonadec-18-en-13-ol 14301499.292391 35551371.768162 23985580.710916 27067843.277868 12584139.051060 4304289.974 28662689.065254 28880076.692221 21928439.031156 2820588.441 29591145.063763 18435172.703092 22932596.855895 9766238.938 4497892.019 54941189.468230 37726346.683249 25794296.163461 46508086.697874 31503129.272197 26196704.650566 PE O-13:1_3:0 116210.4131 28382710.516594 5306054.668 2591580.228 20397809.350389 15594586.598925 13079494.622078 13182476.795986 13182414.032132 2708755.999 756173.8015 6682336.017 862209.0067 68462428.827136 18918513.610500 76815321.488860 30430006.985134 6271309.35 9541582.088 2912748.561 4874262.145 PE(16:1/0:0) 179333.5682 5960223.882 455941.2387 290214.0178 25876397.924667 15137382.138336 6981378.066 6982688.58 7045972.314 354547.1664 52492.89482 4989501.956 134146.9052 15599484.058020 4349582.121 7773430.113 11020686.794845 13081196.618324 802677.5557 590841.4152 2383972.056 Imperialine 10592984.834137 12227947.547973 64105525.273681 29621748.874929 27000333.319241 16617023.627720 27179411.295302 27181061.910684 25795705.744293 26661897.192635 24923429.499624 19044778.482782 3007941.29 20788804.046020 28711764.557462 17721416.127831 1890239.748 12389718.178693 27109056.245440 21695998.215326 15475558.244384 Peiminine 6794219.719 18192883.119538 30070928.371657 17784816.570323 8306376.241 13402328.666557 22195089.238216 22199046.829268 21362981.291457 23594309.293297 22441250.748534 20042722.107720 28303472.445334 31062240.404373 32954417.696110 29946445.933164 16489254.234572 11113267.884864 28046230.138903 26659428.632374 8674355.376 LPC O-14:1 340627.6043 1145230.079 817828.6471 215560.419 34451342.721659 9990182.471 3672070.533 3694747.735 3694720.804 290429.2098 87316.11859 3258221.852 620042.726 7431749.389 7156081.786 3233854.996 8922823.58 1130834.508 2426745.203 271528.6049 553810.2119 LPE O-17:1 93545.34391 7798600.608 1843849.492 129960.4642 18332104.104195 8263733.805 5474805.374 6380392.921 5953389.201 1126105.584 183757.7323 8434809.357 635853.3831 48685608.812008 9990652.339 12122731.093847 15400039.927264 5542113.284 3554881.52 824357.8448 2127105.231 Chamuvaritin 14338556.181787 25848726.285760 32740949.318589 11264576.072131 13953044.599913 9058058.127 25607250.958598 24944771.787717 25607055.539224 37134085.696488 9539159.991 27120253.804107 16392221.496893 35506713.546689 31906650.152264 23598732.819366 20032914.620314 43190690.661192 7482671.793 13287322.970961 44557218.181240 Tyr Asp Arg 3187388.023 8944428.573 15830705.127423 4944761.234 1588671.871 1880395.092 6673527.945 6795940.038 6672997.265 4872861.58 5548987.34 4000356.04 4419709.065 6575865.022 9229262.559 21295988.016784 5399730.793 3832926.497 6934319.508 4891899.576 2557183.588 LysoPA(19:0/0:0) 5023850.027 36444571.964525 16504527.467556 4388842.438 16331936.190668 24948969.475095 19314035.837881 19094026.410678 19094189.543717 15511069.928886 10764477.941868 10741746.575188 21727283.230950 15578399.412224 20777607.658901 11197499.185156 30294460.842448 24356562.888716 36931165.346237 25208109.455170 9400029.802 LysoPA(i-19:0/0:0) 4013057.732 13314635.528000 16846889.585607 4694420.858 19794489.323852 10187391.933552 15877045.804272 16730649.929840 16730358.211961 10889943.852557 15682562.960586 12652618.194069 16716678.915793 11216056.375525 16357242.868646 13260522.159022 22632010.764236 18807894.292506 32890883.782513 37000197.205878 12464241.041057 (5Z)-4,4-difluoro-1alpha,25-dihydroxyvitamin D3 / (5Z)-4,4-difluoro-1alpha,25-dihydroxycholecalciferol 520483.9212 6701526.773 440237.1232 731957.8121 898473.6936 2241437.616 3121363.079 3178244.625 3642738.447 1180815.552 1180086.59 518942.3104 496696.5795 14372717.185006 5372715.248 14374780.677707 8952320.769 2279848.91 2806139.936 839657.2318 291262.8711 NCGC00179701-03_C30H46O4_Lup-20(29)-en-28-oic acid, 6-hydroxy-3-oxo-, (5xi,9xi,18xi)- 4425975.094 6226813.272 7623105.088 13558392.700303 13477489.951354 10804618.606019 13864921.159511 13864775.392756 13925369.258653 12597923.209248 11821908.281063 17417658.957155 15262107.427944 14294414.614674 15614479.693925 10135396.695150 15048234.184066 8419007.538 32874021.534015 19470077.347277 14653961.101548 18a-Glycyrrhetinic acid 8570102.031 9934159.392 12691159.475910 22884622.349948 24101023.595399 16819676.754304 19999763.747414 18980425.886897 19997652.883211 34928079.009740 26319265.163236 24317244.447256 21560483.636749 18900701.584864 24549598.935222 15431437.696172 11432354.196237 7795144.576 23392385.304008 19933642.124638 13802749.724374 LPE 16:0 7395338.993 352968140.734360 92642189.005294 6071726.006 318095315.879459 370250119.419357 420972997.919088 420974952.043645 424166344.804335 217433726.449905 54447696.691174 413120451.016096 58248173.601425 2662680678.700140 720924585.412431 1808443088.996160 1139728050.414500 456943584.241283 354976006.896912 63438397.639331 175788026.369156 korseveriline 2627616.003 7170319.055 6405898.483 3293122.137 4594236.518 2585691.81 8327332.957 8166665.341 8170657.924 13520776.443646 10569151.443947 11934042.020834 15334345.330397 18263145.013375 10543975.182651 8578451.577 8493061.489 5169631.923 7000604.044 6710554.416 2221041.241 3-O-Acetyldiosgenin 25787057.458968 92484847.108076 46111490.071850 26383628.984276 7338777.769 29898456.113630 46362634.365710 52893536.893871 46344636.043552 36434645.420687 8175455.476 59560714.934927 38000439.588483 62799812.508763 27734245.251663 45403361.321887 64759255.870310 34532985.737336 64774365.039021 74280282.979480 43722334.418622 (1R,3aS,9bS,11aR)-7-hydroxy-1-[(2R,4E)-6-hydroxy-6-methylhept-4-en-2-yl]-3a,6,6,9b,11a-pentamethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-4-one 2853026.522 5426733.465 1076356.465 856739.8499 14801644.216689 6869006.051 7561329.293 7848305.488 7833890.6 2342325.516 1330674.279 5413669.752 1358661.377 10618603.401676 16140019.734264 6351610.963 12846422.849448 5946957.552 11017736.239596 1806996.468 16382528.752373 Pro Ile Asp Asn 11934942.134756 3396340.813 2191436.633 23315115.253941 3047736.655 2217645.993 5707554.434 5706935.08 5531431.377 1795489.813 10240337.640696 6267370.984 2394183.63 1160224.719 19822932.786759 1223408.846 1125326.191 1214761.061 3059297.571 4862072.341 912754.4929 2-[4-(diethylamino)phenyl]-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl 2-methoxyphen yl ketone 13007312.497324 94645935.739074 42432454.118389 13605861.343706 12732019.061271 12717000.998676 20683032.655240 20728643.548311 19257385.529383 10579137.627610 8607736.543 11439105.939210 10631276.846278 18681743.765591 13943274.671293 37462853.547366 7926570.042 10047251.002776 30668834.405272 50884092.528415 18701698.594906 Neotigogenin Acetate 16623380.784404 84263507.913317 50011065.336680 3211581.647 43351604.975330 38767436.562341 62319673.806475 60616077.521770 61783559.699543 60617301.609035 18256516.859769 44449525.673109 24832387.339968 230222903.375400 44482625.702133 82284556.906321 120364239.536808 44612107.314873 93809565.530525 49138891.411342 28846281.642773 Milciclib 3720613.362 20409642.914459 28273195.916633 2866275.106 2553138.275 3417966.795 5402186.723 4780446.97 4781066.665 2433082.909 1965641.568 1304878.524 2904611.958 3863122.227 4169739.164 7059959.334 5442669.284 3382600.728 5347794.361 5649915.495 1698869.354 Taurocholic acid 5436765.349 2615698.85 4581838.925 15287904.886002 5570567.824 16275156.994362 8686852.621 8577345.8 8577497.622 11507208.218718 9263302.903 19827297.310590 12569026.853085 6337754.175 14924284.679009 530281.8683 2166460.837 2633148.9 4224430.559 7571950.121 2824586.851 LPE O-18:3 127781.2292 13397291.094643 1948691.601 170494.0763 20926366.414555 10587764.673517 5688492.127 5685654.41 5884041.014 138367.6314 96054.34042 6684068.383 482832.9621 28206356.461817 9982961.25 7981625.473 14232669.497712 2825224.082 3253124.055 1050135.676 760420.6156 Psychosine 55392.24789 5874771.296 5302458.168 1030296.812 117097945.056263 122580675.646115 19694001.890553 19694344.560157 19332521.664040 3285909.406 670494.4817 2540322.48 490293.7503 34750128.826028 11234408.096847 59284350.299923 46167512.893240 20460398.910374 12854040.307657 6385100.84 6000507.119 taurochenodeoxycholic acid 8759701.771 1861249.168 10041503.118089 36541159.475873 16440541.391374 49288208.696935 38402815.902275 38403298.302229 38760648.258000 26850547.798401 21131240.056186 78609700.363280 29230504.842779 14766904.506492 223686731.528147 11723021.548541 8055609.48 5875336.488 21184562.204867 33927859.657776 8638377.567 taurohyodeoxycholic acid 6043679.118 6541410.488 10675940.195934 18147437.144125 23829697.957145 34484006.549512 13769457.262652 13756410.044876 14420845.622873 20988285.944036 9548307.917 15359178.184301 20084823.952001 2017485.798 12489882.540390 11056704.125028 2867040.084 7754865.139 17334135.050743 14439967.145056 6693797.646 LPE O-18:2 155006.6662 48633174.291485 1588180.521 138118.6439 17941022.491450 16196466.960446 2891071.936 3260029.603 3261287.089 552605.621 173521.0492 3647786.457 266655.0651 13145280.349879 6162046.926 5067072.846 9088316.418 1981946.742 1774930.773 871643.8902 1569745.874 Ala-DCA 1504611.067 2194197.561 1856564.113 1530771.852 11081724.553800 9801131.693 3838959.338 3596678.171 3584547.823 432420.6401 4093400.196 7188474.623 1606030.213 24444908.862344 2156142.703 15952857.623953 14078105.645883 7370689.927 2603083.754 5204682.121 2996133.415 (2R,2aR,2'R,4R,5R,5'R,6aR,8aS,8bR,9S,11aS,12bS)-5',6a,8a,9-tetramethyldocosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-pyran]-2,2a,4,5-tetraol 2694039.533 2253634.15 1842099.61 2493412.196 2733009.077 4359282.005 2707369.574 2705564.315 2606697.417 2089291.416 1984899.776 2413736.718 2413677.878 2232441.796 2156812.3 1688897.192 2409827.44 2419742.794 2117011.67 25582975.821511 3570708.147 PC(14:1(9Z)/0:0) 12372356.671026 38162778.186550 75293820.256578 51200715.156496 6551509.368 22277321.331478 32479333.139149 33887018.895917 32810587.840092 67889752.710930 63559379.767480 28369351.897126 39459039.705104 74367319.814178 40482096.431779 93389881.382866 26445550.598529 31572002.923713 67519475.420762 40477285.662514 18917993.229857 LysoPC(14:1(9Z)/0:0) 1623647.717 5162910.617 9103290.114 5854543.581 2081745.913 4612168.72 6595101.598 6602027.354 6405472.676 6157084.473 6083057.95 4839185.16 6227031.386 7970514.941 10392705.823922 11168046.058122 4525017.584 3438768.201 7717748.044 6510613.805 2034818.205 PE(17:1(9Z)/0:0) 2074927.606 6761989.423 1672138.213 13027971.155695 4031341.429 5246928.414 8754022.814 8687764.407 8743805.317 11463813.639788 8388526.448 7501237.305 5850464.405 9479455.17 5254868.946 11557537.034728 7080299.271 5700016.889 4708316.634 10437407.019437 5682279.961 LPE 17:1 381947.0583 43114837.095865 951289.0867 15777356.142746 7224580.016 36205844.294514 2927718.284 3062292.339 3061370.076 943412.46 360310.3888 3125514.528 722719.2118 119074120.560886 31294413.661307 174217546.217183 55862415.571332 593137.5121 1141701.805 4375105.611 2988831.357 TOP19 Psoriasis feature - Unknown FeatureID=3668 3413889.247 61290376.309952 13312342.276203 411837.2577 173416675.603693 69891686.912929 47874471.431272 47920660.903574 50298728.441804 12479925.247995 2824023.105 75158199.301295 5720076.495 256611227.897233 89139842.700592 49677571.859634 144378174.822719 53000513.839143 28504575.208495 11600692.169112 23425944.468546 PC(0:0/14:0) 36123628.056911 105793393.916266 266293010.685044 203138865.525148 56324475.897707 98573655.457843 108860713.457564 109082806.517605 124569652.722323 115543316.816771 119048602.013414 94185540.324070 133354727.177939 181777629.931901 211268277.285357 154261168.848269 80476080.161532 72175826.309301 150016837.291921 112406654.147816 41746789.088908 LPE 17:0 56628.22076 56142766.999143 8287873.982 74414.40491 24079687.924463 14978041.844398 28073562.182490 28386048.975554 28385185.141559 4612593.162 2000456.535 6819795.271 862965.0074 216925906.151776 33832897.661081 231881595.633621 95031118.532764 18923052.837430 16074603.915640 807744.3849 9069065.301 PE O-11:0_6:0 162097.1296 26539300.838628 5735247.6 56928.50681 32257371.038952 27599388.077656 27067056.861996 22157825.643081 22260396.971582 8103247.954 1970494.794 14518019.649407 2150151.168 100898155.723147 26580200.550281 112412163.027760 41063296.254515 19203440.438060 27954914.181355 4471185.013 13803445.028242 LPC 14:0-SN1 697425.8847 16485299.002662 9965227.756 5039055.103 56139481.070983 59000802.700488 17376259.589504 17851188.897466 17834878.093431 7299373.618 8106034.995 13797228.330457 9575993.578 52573030.380359 58511713.293773 29435115.018693 22116284.580415 5336740.456 18908902.490066 5639306.551 6187445.987 3.alpha.,7.alpha.,12.alpha.-Trihydroxycholestanoic acid 1666332.955 4039221.375 5096396.657 17396195.025444 12759065.315949 42146018.320383 10489934.493316 10555066.004877 11270305.247462 5092590.889 3303765.221 6909130.956 7568156.01 11243665.122875 13448740.993636 7059094.672 6759295.997 4105712.076 12486642.250413 11502501.496454 2474069.699 Liquidambaric lactone 7887475.091 1715703.149 9383308.451 32657301.860654 23635451.322489 8685863.028 23111259.509368 21757511.222714 23107132.205890 22854317.370653 27694627.882274 22519213.928450 41022877.257510 15632035.416088 76065795.843448 7036377.906 9716251.813 4770442.312 22076543.663596 18509687.728229 9428331.246 1,2,5,8,15,19,19-heptamethyl-13,18-dioxopentacyclo[12.8.0.0<2,11>.0<5,10>.0<15 ,20>]docos-11-ene-8-carboxylic acid 6862111.092 6886514.683 13820658.461860 33841360.407950 27875127.163689 20664570.598294 27769427.369498 28993779.331316 27801060.887933 34981669.751059 31013268.970572 32342369.642194 47216151.631904 31198880.947786 55270778.600735 8411797.528 13353542.859932 5734032.963 38591120.679280 22023282.951897 10974272.563383 DG 8:0_16:4 9671875.319 40847874.618442 30009384.746101 43599846.041442 20591454.550190 24179286.521392 34265677.139102 33502108.128512 34201816.135830 30501241.970672 36514029.058848 24787449.683680 39388179.860342 38032748.877887 51723861.291135 62850031.680160 49819626.272995 45346018.460069 45688973.589322 39946819.957475 14890477.904413 p-tert-Octylphenol hexaglycol ether 70642020.997556 64287278.541784 62699279.098684 84903445.373145 65527623.109022 62372470.948011 71013856.273235 70996651.491971 72833234.703545 90203153.074231 65977520.384958 63801050.326628 67895698.890578 56580499.651003 62923613.500931 72718409.179850 66719312.354803 65232486.558395 65889687.740960 64068519.374707 78621107.688623 Enoxolone 6329264.579 27076481.912826 19690742.733013 29660256.101277 29161172.804947 21788035.210153 21369796.441817 21062113.149024 24086352.847155 33131132.094832 18021904.931438 24410812.346921 31067902.606091 26412171.792476 29517779.269348 20609878.509760 24684944.793036 22831936.356366 33263771.627808 17130782.262154 13782848.256103 Esculentic acid (Diplazium) 3636172.864 4058761.783 3370874.629 25496907.728783 19663552.995406 8103044.392 18244488.408884 18250309.522017 18906153.660615 20144050.063093 17999723.249607 34361962.985650 24053219.922878 20997879.218863 30088887.868777 3877750.51 21187174.629479 9717272.86 47354450.476043 23374521.057416 20326148.980875 Hecogenin Acetate 173594569.406159 468151432.090178 489804007.841180 318683417.213186 600411846.149345 364920932.832892 480180838.709112 479705646.260076 513786877.045820 323444497.510458 598742985.125632 406524255.190584 488739321.612683 171582664.679658 362393454.291241 516426033.743126 556163588.838389 391987915.150053 940914068.981287 558584653.567481 360371863.782551 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine 1606096.238 4345259.049 1635398.645 451499.1329 2025229.019 4358871.627 5402246.345 5448330 5402188.957 3533059.613 644429.8937 5343082.926 350164.6234 24713379.615650 7958730.468 16043603.747575 10528821.953790 6267048.649 4374817.579 1027328.87 1988937.025 Decaethylene Glycol 8715697.998 7601526.071 14845352.718030 15023247.249112 7897419.976 9855263.885 10259526.697921 9759707.295 9751382.637 7073829.267 5743445.94 8800595.68 6898368.885 5032498.643 5913314.323 10193638.957745 7832339.016 7181208.645 15791200.273121 10543264.125860 8538915.268 LPE 18:2 1693103.777 44651635.151686 14672579.381716 1447939.348 30795656.080792 25112272.967498 28364166.175681 33000992.507091 28483462.870366 11468776.716260 6929902.875 33326509.901977 4964545.58 107178844.975339 60934361.230262 130542223.580686 62856428.083139 28750498.693100 33265409.905558 6382668.947 8435255.989 (5Z)-7-[(1R)-2-[(1E,3S)-3-Hydroxyoct-1-en-1-yl]-5-oxocyclopent-2-en-1-yl]hept-5-enoylcarnitine 1399730.615 6007532.421 5305807.059 4022545.186 3714539.264 6624789.359 6615691.351 6048442.239 6758360.868 1700422.674 1905111.253 978770.941 1564569.322 4921024.85 4354368.433 36049903.811723 10498072.713288 6006563.073 2104919.258 2608923.482 4235780.884 2-((4R)-4-((3R,5R,6S,7S,9S,10R,13R,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid 28598965.149818 14257880.183499 26530637.083706 77764030.366274 37298840.652034 121008049.514447 45863146.920877 45862976.212628 45782108.413848 44431867.318046 33931771.274270 95759470.371280 37927979.953503 33360882.065603 40593041.708448 53179159.120101 33473561.479725 26027465.831404 28526912.507714 39807108.897170 17824107.497223 PE O-15:1_3:0 554621.5199 111727609.134487 26893550.851790 394286.3003 184695923.562402 146474836.958667 82681244.312948 95720918.066269 95699185.872285 12588509.901128 4871320.872 37292477.533613 6487216.193 304960864.219844 93781260.484484 646107205.603296 144707802.131107 39608520.769850 60514703.110180 12533487.165001 17575120.613674 PE O-14:1_4:0 82298.47554 8711845.384 2620064.336 311804.805 16669473.704605 16218791.079105 8526156.133 7982445.335 8528904.279 1142648.025 502905.5696 3463140.244 716617.1316 28479436.169527 8018749.617 51733376.066650 20975268.078636 7606009.627 4299927.938 2528504.201 3097781.199 PE(18:1(9Z)/0:0) 27515.16864 4689667.126 1305161.689 68875.15121 822623.144 856128.1059 374735.5529 303945.3324 586854.8222 151505.9301 85476.71568 1079488.682 418800.1881 3610505.299 418178.8081 5082200.4 1685705.263 513952.7353 1079446.949 1990087.531 509142.4548 PC(O-16:1/0:0) 1214748.928 33912475.956126 8211836.416 381749.8853 242776656.275131 77626994.939678 37412496.651475 36190194.145515 36191107.623535 600610.2857 1675343.959 23829090.252963 5517390.482 15337135.158715 64003785.082826 50287269.049481 86567451.426555 14437224.571204 20063443.658017 8056895.175 9931878.868 LPC O-16:1 4507737.199 69874009.778963 24698766.254004 242598.1677 573869180.751687 155371522.693819 102669698.323206 93910361.004146 102705364.670759 13711837.368340 8042785.832 79179207.976997 14032799.032521 274266145.425925 163726901.751550 104418169.194960 266150364.606270 49295427.316704 58614217.578048 18830685.463429 20165616.625669 Brassinolide 1100172.253 18958511.256700 6423375.761 133317.3928 144215980.305054 32766047.043567 23926198.722882 25358823.169917 26495581.528310 2647489.659 3462652.477 20248387.268698 4746823.245 70266119.141032 46597288.007653 25561713.923319 70102828.072367 11117640.470387 19524096.647950 5573449.979 6544940.912 2-((4R)-4-((5S,9S,10S,12R,13R,14S,17R)-12-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid 5958536.705 7516745.162 3227973.547 16729123.768950 88472731.295509 24409344.967015 5445607.058 5447256.641 5611453.318 7767757.122 5024390.237 16041346.022160 3107158.49 9248588.997 28047069.750857 13082041.235793 5982564.084 12205574.558984 12188444.269129 10674655.832280 3388389.659 LPC 15:0-SN1 133901.3618 9219179.36 5146689.637 250457.0978 99065578.773885 58747584.848034 15529328.548025 15339501.354627 15573933.658852 3440849.097 2622537.729 9951203.85 3080363.839 31010514.536422 30283382.417124 28563106.962796 18563758.315521 3949072.75 15218084.693259 4280894.028 6032297.066 PE O-14:0_4:0 268680.9286 52628196.669235 24300927.384035 1554617.619 609720173.743388 364565300.339129 101553008.939050 103992356.728377 103884813.303495 24039310.768572 4523747.287 44965267.786368 9519063.132 377382702.576893 148424634.843429 192910203.740374 247514667.822695 62905270.693628 57916077.213879 27756986.554476 76736818.695203 LysoPE(18:0/0:0) 113019.7364 10750113.268908 7897030.583 339618.3981 160476329.528021 96559295.983251 24272102.884114 24343217.507435 26264552.577197 5812516.029 2491390.378 13224931.854223 1650091.085 90807498.512794 29425688.068616 52410512.850778 56259310.074482 12402958.692713 15335902.107373 6461746.898 14524563.635511 PC(15:0/0:0) 4021062.035 3925131.096 1856322.939 2176333.181 3645749.179 1506957.047 1842787.406 1846022.75 1455539.468 1890981.341 963038.3043 1051596.033 2282900.782 11704136.278857 1188545.113 7393618.998 8023464.422 2640365.698 938410.0932 2366624.609 1162955.342 Cer(d18:0/12:0) 0 1760922.842 1275458.478 0 5512445.775 25458987.592285 5587127.209 5834386.996 5589092.728 2174013.562 154388.3767 13052046.873542 671428.5085 38009895.228555 7362640.493 16037239.354944 4466920.74 4442340.035 11591588.691825 2377665.384 3945843.38 NCGC00347703-02_C30H44O5_Lup-20(29)-ene-27,28-dioic acid, 3-oxo-, (5xi,9xi,18xi)- 3967767.401 3827946.874 4311439.672 22191735.112013 8524099.126 24754494.065265 25043623.330678 25043403.739518 25330809.213161 23902643.309286 42490159.356170 24364453.152575 54464189.877185 14098872.745838 62848180.542279 4764166.203 11079559.809856 8093881.052 88177856.724605 27105572.272961 11514206.634501 Dehydrotumulosic acid 0 3307115.398 139648.9132 0 5812318.536 12362213.891085 3430149.586 4031650.969 5076008.511 0 0 1653338.182 26768.5337 20956911.089383 4020897.124 4971167.93 9203315.488 2329945.186 5272770.136 108505.291 373999.3257 Pygenic acid C b 4014324.254 7569461.288 1877101.16 9890657.69 22540686.705371 22122184.155197 11926488.599050 13679734.094807 12515684.153750 8931096.718 8286983.999 16562186.570039 13063675.772968 6416266.885 16156536.309943 14624065.683059 21539222.081956 10717886.440849 12259013.854772 19381798.460501 16338759.379302 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 5442009.71 43968292.057261 22248109.239951 12330454.542142 51963955.585137 6391481.174 22354648.755780 22584928.422197 22584584.834116 19804254.911612 22312058.333332 25871624.708551 36736402.946073 24696856.909775 33568938.814622 24173251.231721 23085130.861840 67308717.245544 39434004.704655 11886340.072416 4418467.492 (1R,2R,5S,8R,14R,15R,16S)-16-hydroxy-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.02,1?.0?,?.01?,1?]icosane-5,15-dicarboxylic acid 3151819.258 34192977.333433 9830509.342 8566975.326 53465318.017039 11765297.684851 11589870.095498 11936508.243433 11937904.650014 38706929.308188 10443600.146059 8031893.956 18506490.594556 10376112.048710 19780325.386606 26921836.641237 45641858.499806 9939419.032 16943996.685599 7414845.228 3502280.877 Madecassic Acid 5795247.605 17610475.781061 7307140.465 16532199.567138 7966513.813 4766990.42 24064854.966632 23646672.976225 24064406.847891 16628117.903123 10377157.339350 24732006.535851 26279408.296265 24901562.788553 27970582.853069 18275257.512374 41070610.677686 8377043.882 59968908.576389 88779503.505634 22423178.016229 NCGC00180746-02_C30H48O6_Olean-12-en-28-oic acid, 2,3,19,24-tetrahydroxy-, (2alpha,3beta,5xi,9xi,19alpha)- 9997488.641 10315562.863981 15491223.027383 34626990.726906 27756779.404782 28182320.447117 32441618.681350 31676509.527406 32432021.338863 41099501.042653 56137279.841770 51457934.275202 58067207.383067 34838083.784873 70124412.598881 14245739.326561 19817720.277147 12152035.917305 47783790.805921 31470552.364564 13490739.497471 Leu Phe Leu Pro 9271349.741 12258901.526666 21029298.956122 22918708.825612 4808866.951 8757519.904 18176797.164147 17790290.501212 17790330.426291 29439256.249122 28660900.745404 13748215.323269 19898981.400834 12523521.109135 45201826.820505 20058905.578339 8950917.743 7739616.56 13813542.990314 24496036.064011 4778223.457 Val-DCA 7150029.514 3961195.083 1333929.421 30669493.281908 1761800.273 47934688.645534 11866417.954799 11722833.157643 12185394.317005 8668449.277 8624136.02 17513211.085664 8624120.96 554832.6922 43829201.485183 24640059.923570 2322771.035 1231615.46 3281164.494 10619057.921697 1268463.636 Desf-08 0 74781.12131 151903.8507 386769.8097 55033.69752 392339.5148 1250812.044 1244333.413 1244347.319 9858753.531 7578704.105 6187060.088 1163025.476 3496827.192 782490.6699 499550.7133 480554.5783 1255572.53 477395.4868 3264607.727 27072.35672 Glu Ala Ser Ser Thr 3420270.455 26802181.803119 32765600.565453 27534214.355543 13947130.123614 4332339.896 25681288.463897 26176146.822666 25656789.741417 34250454.801074 41790415.543559 20483297.738180 22432957.148740 45719424.231049 67491180.799041 32817207.846313 12768703.236598 7731842.717 9650698.885 17429613.376318 3848564.429 PC(16:1/0:0) 23728396.064610 37665384.440158 20963920.225644 32454597.469245 82613107.031460 20025561.035432 21466101.394052 24844516.583917 21404202.109804 24653379.284057 25679934.657411 20777543.869787 22673936.513366 73848656.570425 19477230.447576 146279190.778602 63014174.799166 21203174.694277 21802528.032179 22719070.902118 29641378.148656 LysoPC(16:1(9Z)/0:0) 197645.9148 29203075.717544 28047528.490612 1839708.53 137040960.543399 123626559.764170 36313836.776738 37575446.385685 37565596.612870 13298323.933010 17792050.781950 29571486.249017 12778347.029016 109166979.849364 99146950.834740 71084878.229375 35659943.292873 11206602.268359 41825494.061675 8695291.105 11508527.170696 PA(8:0/13:0) 843142.5282 3494235.286 2859803.001 2263109.121 13000792.916497 2419673.992 2676706.156 2334025.05 2396980.974 1689457.097 35555750.814422 4809050.637 1446393.49 1991537.258 2196904.23 1340700.847 3412145.079 1866514.081 3707541.165 4514246.691 2040901.923 PC 15:0 37392561.229688 59149776.767228 103805038.063916 89008711.974369 18964714.665412 37787985.848256 63676895.734524 63675665.339336 63840732.028051 49194473.788388 67912328.070664 37867248.695533 42581354.012475 24519654.727138 82184030.633659 120946909.569594 56663672.989779 43322827.885829 114031343.130827 91982566.017919 34813160.893094 1-Palmitoylphosphatidylcholine 4761684.246 76738705.379757 39331405.688018 6069134.881 566887305.649000 431436174.320949 113929408.475220 112535108.183570 114055174.041057 52507549.563300 55240748.178568 104692299.947861 24117582.010559 383193552.430462 243491088.848376 249345204.691460 239273911.021278 63859778.488261 129871904.634775 53667265.371029 55027066.936692 PC 16:0e 13055943.061095 361400492.790402 154312338.568694 11934758.983212 2163727559.610150 1548990964.031320 585062381.708581 585440716.468104 608938275.837317 201246882.459833 95609800.585571 495835415.538554 100738034.289818 1709166574.111580 979800802.584150 1046036232.361610 915127418.639584 262063756.321923 566228299.923454 194883899.989777 290724087.614520 PC(16:0/0:0) 80079.29611 14836171.925531 1189205.142 260978.0741 35386860.500804 21891823.349393 7935746.971 7957147.191 8494888.889 1818004.208 379165.619 648874.8287 0 28838231.619169 15637313.711825 16893319.682305 14188109.389369 3988653.95 8312919.221 481959.5274 3760847.641 Sodium taurodeoxycholate 19219481.863349 27464216.495101 21451150.481159 57383181.051465 20411859.345400 57992777.871354 30545275.280731 30245803.449305 30545342.255713 36756826.847449 11694150.362003 67893364.994680 16924059.809077 35759881.205156 38753340.424643 67607675.661481 18133283.086490 11866172.194176 17932005.110388 17157779.408836 4810380.632 Laprafylline 5876020.237 10299367.956385 10051450.962393 26576251.725412 1779886.773 5164622.742 6919080.917 6705042.109 6918990.743 6067413.733 7465508.695 4173041.818 16978359.492630 2379013.011 3664688.603 5124618.43 2465719.669 4176371.653 7797116.874 17447357.625235 11007544.252825 LysoPC(P-16:0/0:0) 178136.158 621430.9414 290398.0731 72089.59413 17090249.812175 3341812.401 2003578.091 2008278.724 2245853.207 122597.2057 116901.4979 1396920.577 295032.3066 9829536.577 5548705.524 2249181.913 6961141.374 714750.5915 1467321.22 134553.3697 195275.3548 NCGC00347586-02_C30H46O6_3,19-Dihydroxyurs-12-ene-23,28-dioic acid 8960850.121 28967218.116747 23464060.323907 22946965.133049 24049578.436692 28705802.557294 35416338.259056 38674989.570298 35347936.039097 18434648.710174 36554139.490011 21753750.744870 49566647.386623 38391708.380659 46480202.206731 19892968.815066 55618919.810235 28814843.796738 48147328.401924 48411699.838068 16484189.663682 LysoPC(P-18:1(9Z)/0:0) 2208918.116 12359581.266244 5407411.425 2755245.563 189012272.918484 36691724.794473 21945552.078072 22035438.844017 23203030.464141 2341985.67 1830021.359 13224382.389485 4369758.218 53413978.924915 26639038.923921 18935602.251941 49628947.738403 5585329.263 13332346.642194 4181838.805 3413825.291 LPC O-18:1 993956.4803 9883533.381 4129128.116 19472.92183 50470514.922581 11700745.599432 15593135.295018 12464509.422535 12694879.159430 2946536.497 1830150.058 66540154.642179 1866853.603 42406237.901440 16967187.680577 5692784.025 50126212.539704 12762791.921747 6244957.337 2435578.826 2587875.551 Communesin-B 14954708.360593 12865443.462504 11092718.349737 13442291.952701 12707465.336444 11336780.023550 13258442.469803 13389241.079455 13258638.870263 14552557.277267 16120752.207340 13241814.551749 12928427.965704 12030603.046678 10706517.109627 10468646.627154 12820054.002841 13164483.174116 12742027.318900 13946979.241088 14215951.225399 1-heptadecanoyl-sn-glycero-3-phosphocholine 0 8483332.555 2453198.476 44442.88814 112371786.738353 56442569.080379 20195690.970996 21345288.104244 21341126.935044 4122601.317 493703.4956 10566888.248776 961327.5627 33862936.911177 34618007.307776 41626501.891455 37997582.421661 5602828.402 25679867.346531 6294409.227 8567073.766 Euscaphic acid 22662756.737378 25312123.056046 16390897.726367 44934903.958258 33433114.851624 27128032.138523 25903731.232048 25908538.768441 24857755.280474 8719542.216 12506442.810043 5256913.683 10972621.157043 8510057.523 11009536.703497 48060589.775065 49559079.334625 42750061.173082 35112563.276675 17627565.032319 79740938.856678 Cer(d18:0/14:0) 71706.45997 3695274.282 1479919.487 0 9816524.143 8768935.222 4895542.525 4894016.442 5218117.957 1595580.477 683185.2176 5975443.036 313665.6584 19174101.144881 5706792.387 14836997.244714 9072838.492 8631474.502 3616888.911 766557.8589 4573874.975 2-((4R)-4-((5R,7R,8R,9S,10S,12S,13R,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid 5636403.465 4975486.94 4838301.085 13609721.095168 5872751.908 12702625.676575 8402083.617 8402555.754 8564767.887 7553263.393 10238941.048899 13591829.047022 11500582.255220 5396315.967 9788512.434 10484561.263541 7146041.689 6847908.974 6444255.146 3559701.44 3758910.506 p-tert-Octylphenol heptaglycol ether 75943949.386956 67364046.142326 88035143.107910 71881697.408230 71399228.917497 71158335.396161 75720304.801429 75670614.618037 74136607.026062 74300604.756985 74286097.232107 71040471.014409 69433353.663235 76021130.082391 68197115.772953 62987139.245473 68422070.821632 87544954.049591 65744297.494386 65591868.648993 69357138.919306 2-((R)-4-((3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid 10573003.714301 6347389.12 8419820.265 26073647.308178 9850407.755 25933484.581505 14625020.758858 14576666.124098 15152829.616014 18488997.199981 14033264.767112 27731538.464061 19585085.465825 9183639.854 22853940.879135 6881261.899 3418882.066 3982198.484 7478878.762 12669024.634670 3993445.621 Taurocholate 7647289.605 11273199.079186 6696909.619 18161613.526341 11693529.318067 50892182.650181 11354480.703624 11113204.640363 11345985.134113 11397162.293633 5260796.151 21668042.697264 15266664.239371 12055596.395314 10420561.956189 28963805.424783 9575278.083 6489343.999 3506460.245 12139933.384778 5475187.423 NCGC00385253-01_C30H44O7_(2S,4R,9beta,16alpha,23E)-2,16,20,25-Tetrahydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-5,23-diene-1,11,22-trione 3654759.97 9376033.96 9618639.135 5681392.652 6620821.277 9768170.358 13968230.433385 14352173.449927 13471405.444803 8360262.687 14861418.623685 10753090.030012 26265672.830388 12880672.062116 26294183.831229 12128052.306957 29391471.156688 17568067.264797 26604663.552750 12439689.768236 9990472.563 1-Hexadecanoyl-sn-glycero-3-phosphocholine 157764.5604 1226336.04 337688.5382 83588.14879 11383957.757005 8325578.753 1648036.392 1898273.619 1907777.336 393480.4129 1758283.844 1134941.287 185147.6575 10386934.168847 4661289.274 3087691.477 5273650.657 725454.661 3958280.646 215272.0351 829850.1513 PC(18:2/0:0) 6786009.051 84133693.840936 36944929.305257 10269279.354858 131121423.661979 80688167.331749 88349956.933294 88362260.414280 89785352.021732 61846776.994044 48848122.310326 166860223.557963 25001960.725690 293974428.321774 323019851.680309 159921683.890997 130372621.347636 77519288.253677 123938494.188541 37614791.851669 39356277.703757 LPC 18:2-SN1 2080599.059 12414113.474481 7925987.646 2667456.89 29310724.093587 18620317.094572 19111026.597293 16427188.071949 16478603.532399 15644192.747098 8917736.396 23896256.099608 5406882.787 52615437.643450 45380106.283351 33002410.774717 24045672.235376 16016904.082012 18203668.738050 7033068.007 4305045.488 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine 2128430.887 93527412.074625 46203159.555195 3150435.045 416222259.389307 380780363.428060 142721071.753292 130227068.964591 130407874.093340 44903153.326902 23310995.442541 105124304.345411 19664108.415036 404311244.127981 270775598.165283 236254979.967504 209714415.404643 69904449.534541 131945560.210036 34851056.043658 48904897.806792 1-Oleoyl-Sn-Glycero-3-Phosphocholine 1256598.705 21621504.606510 12104821.257995 694929.2493 108238886.863889 72343910.938043 28235819.310755 28240815.802932 28956984.688175 12172093.217016 5962850.685 23208880.946022 5580687.446 76700874.988322 52276447.775380 53136090.307305 51614284.938824 16029806.110658 26428885.506968 7525861.9 10166125.547670 Tridodecylamine 1096501.548 2721890.269 4419376.629 452531.3847 12910836.125940 4667103.57 2281439.024 1785522.909 2258658.458 2070497.424 18066456.339632 8357933.465 3351085.367 1661116.845 1479641.355 164935.2719 1621670.519 1374311.749 124883.9116 6167932.26 54599930.762230 1-Stearoyl-Sn-Glycerol-3-Phosphocholine 9661104.889 6489665.728 28769411.260693 11938442.092333 331818161.099565 404969205.130348 65259862.246065 6570618.967 76966921.643831 26333169.292274 59203400.405464 228410624.907804 69425599.793049 137803246.042018 52127162.722709 1656481.79 39161726.946799 15781728.649906 1897249.468 281971725.134252 197149983.857753 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine 27859309.994461 18194053.840231 160092178.866776 30613693.123719 1417716466.686710 253256493.807714 38371125.777967 7791282.124 38535771.760881 77436343.673840 139906046.434598 761202763.734817 120920618.204905 127151230.279617 65180643.910848 4601460.198 57619737.256136 22949943.978191 16510222.080321 1008918931.217320 563825381.776643 LPC 18:0-SN1 328883.6481 150891.8015 196946.3674 6459.448971 211378.0914 69459.08861 474942.5301 0 58637.3038 555660.2254 921825.0931 890795.6797 120286.859 27315.24731 19805.16541 8420.060589 483053.0338 107717.0089 21797.8198 582940.6813 259727.1544 PC O-18:0 237868.1728 7362372.822 5732561.473 222044.5325 134043161.239317 119564170.181842 30944552.223903 24552182.037248 30846145.001755 4310491.238 2401126.629 11502319.478618 3301927.098 124421470.808069 19481843.854517 58182208.091309 32778362.404579 7420831.632 19660637.642710 10650435.945646 8593751.24 PC(0:0/18:0) 4452690.351 3676050.501 13222134.837178 7622315.665 123652224.175152 104327736.886619 17999248.412337 9804710.124 21757664.162812 13634181.209228 19253226.668252 69472886.380805 37301645.918037 37851050.209870 28336685.337010 1682826.681 10034742.116150 7130257.06 848471.4785 219294826.574629 70337583.398671 LysoPS(18:0/0:0) 1495643.319 1912938.916 2448420.994 128630.6763 16645587.409961 165538.3536 2280835.306 1643431.013 2344459.386 3636794.752 7452454.461 19352760.321475 1903573.614 682942.1458 3547421.517 5063186.547 3124214.157 161608.3171 1037445.283 21175811.660613 4193418.111 Pyropheophorbide a 0 2737503.809 181677.4388 0 7141344.833 5671713.085 8129893.271 7644299.91 7645881.81 208515.2727 111287.9206 1205751.405 0 5953121.632 953910.7067 55739179.347951 5468229.792 99106131.171953 4091566.083 129883.8035 1291790.732 Lys Val Tyr Lys 19078442.182317 21430700.146672 19517025.136683 20437125.830957 13597019.138253 21368161.861922 19204230.082694 19197700.860224 18126730.814136 20622034.581144 20598709.915190 24570253.528353 22080039.596486 22586947.165656 18159512.545543 21228239.403140 22413407.298888 22696395.781568 25143880.751621 20158079.993548 25129179.746738 Lys Tyr Val Lys 95239080.699984 67229469.967778 69639340.969511 71721937.144140 75910104.361447 71739657.876504 76736916.858166 79553191.188605 76659970.308707 72748221.406283 73521360.457311 67601112.227657 69791016.546303 62934359.868878 65386748.009423 61461593.697375 68022383.269122 92598595.875840 67408153.336907 101020616.572588 71049392.278550 Lys-gMCA 398391.2608 8137223.936 6635654.626 442085.5912 2398518.62 12356409.577662 6955516.758 6095565.744 6952055.186 736946.4344 1135188 3217933.348 1755476.394 8123460.67 9620843.26 28689764.138029 13275002.529603 2656117.98 2278152.538 2374859.663 1453867.859 ((4R)-4-((3R,5R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)lysine 756179.3812 1738519.109 0 18137355.918195 1781086.829 12950257.576216 2374969.384 2152471.896 2375595.448 401108.1848 822679.4192 2501758.112 416267.2737 360233.6566 4372101.865 3658440.559 1849230.011 2128643.29 780375.3333 111720.0384 0 Glu-bMCA 273184.7461 7166722.627 4814634.802 7367188.579 432052.4615 1326909.98 5718051.68 5710644.713 4952921.088 2425764.099 2613169.736 2167349.735 219248.3944 5190988.11 3713633.971 29779792.658615 9040135.523 3452918.319 1179494.549 265452.2525 253168.284 Ceramide (18:1/16:0) 2605662.317 6596950.019 10170235.184057 2979258.015 17138821.939692 6115037.74 17506243.460691 23383219.951326 27039583.367980 2624120.54 1660634.346 3479258.894 1626390.364 4484319.32 48046677.215853 9261681.568 3495604.533 1676860.801 2129525.679 13316043.322830 7687498.087 Cer(d18:0/16:0) 1428955.214 3899297.719 5067603.897 91226.1991 19303521.222293 16224335.558520 7061244.137 4799367.467 7072713.854 5835913.326 7728561.654 16698647.382856 3897196.842 23778954.872031 7302466.842 14332605.879657 12810945.389877 11596689.069103 3335745.089 9841793.783 31496623.870507 Leu Ser Trp His 8980206.704 3127647.755 5243241.74 6674907.381 1240103.766 1535566.14 7177294.338 7140461.178 7085660.257 10133442.513089 10285785.819699 4982653.315 4025610.254 2044354.315 41961450.077450 6477828.266 3165725.85 2547689.813 2153664.621 4911705.315 1740314.652 LysoPC(0:0/20:4(5Z,8Z,11Z,14Z)) 431771.4096 9394119.651 7812547.782 448828.1428 35835931.444030 18062964.404762 7594240.73 7596163.525 7908618.383 1636066.36 880531.334 3418755.37 806274.9746 19237283.351609 5656878.773 19275895.224914 14949379.004645 5308924.584 5503290.158 1881823.034 3014724.074 PC(20:3/0:0) 311500.7071 4885338.559 3945998.485 248108.5689 27751472.863660 16852411.058978 5967453.627 5750814.643 5752878.008 628401.4341 318466.9949 1988042.326 257304.0733 9709488.17 4940983.303 8223576.973 10105454.107934 1869038.311 2942002.886 514073.9827 1707277.566 Cer(d18:0/16:0(2OH)) 3932247.296 0 10608856.449565 227756.0198 58777393.357022 12488369.456561 7436204.626 0 5978226.202 12143450.009034 36369835.142336 27677678.186944 8724676.552 2619146.641 2846100.47 553465.4107 5137609.695 1824603.051 0 15336442.292153 12316066.213288 Cer(t18:0/16:0) 9431762.445 254512.4532 6388905.513 262644.885 78668412.347568 11980564.654911 5435569.676 353844.2229 5226502.007 6116549.467 61254038.244267 28415074.493591 11825395.964480 4669795.065 603285.1444 810481.1869 3821798.138 2295732.826 0 8542133.853 15931801.025629 DG(PGJ2/8:0/0:0) 34943388.523802 52386021.963191 30144182.198123 39393400.150386 20829838.540185 15062671.833468 34555072.795543 33573160.811547 33586879.018991 16605558.550190 19873001.045455 12559723.595994 14640582.434899 19556778.935990 12448405.029688 119952185.616072 58581840.485192 36837506.452113 46609335.294283 31430252.562396 21866743.630301 Protoporphyrin IX 0 2073746.569 337091.1285 13528.66219 37538848.708044 12444437.158998 3999917.633 4001675.919 4402811.422 581668.5422 2150881.612 2880743.16 101967.7229 16802483.323623 2279723.118 15858715.509534 8163344.341 3537196.967 1997261.63 254440.565 562707.0207 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one 20918246.888143 751489.6233 661739.5058 13600085.470525 1495009.66 1261225.888 7418550.259 7181856.677 7419690.602 2404561.287 9614126.617 3163161.09 2818183.805 511907.198 49683536.525816 735699.83 259555.1318 294582.9097 950342.0199 4290568.801 1391999.648 Isozeaxanthin 0 5398174.781 1785316.228 0 6734066.274 10580331.083553 3889063.494 4858017.677 3999652.378 1013581.994 0 5203291.386 0 16191164.370080 7120452.958 40142191.938878 24383356.988902 5281749.959 9527267.736 25493.48176 1362448.003 Lycopene 1,2,1',2'-diepoxide 528206.2383 17844217.421630 10352593.259382 0 51504834.000125 72446962.721389 29636650.131357 29656465.625772 30345374.970655 9068587.086 460950.9141 21238081.878130 1620195.364 86824784.979014 23834062.332031 104059688.243404 76007782.915157 59028714.923264 34707871.440604 2797346.133 13234145.631685 TG(10:0/8:0/i-13:0) 0 4890724.405 2218345.95 0 3299193.04 7410353.859 7417981.212 7743074.701 8208115.159 1494920.57 1200738.499 3446838.393 1801684.334 77004135.687729 16109060.626362 19102573.480466 14955016.514978 6691451.137 9862727.929 125163.6685 312162.895 Ile His Arg Arg 14984916.353549 14720758.560436 14376280.463256 16272886.256058 23161091.951347 16500408.341014 16535875.185101 16160355.990813 16492589.155391 16135762.330978 15229745.688979 14953412.617137 15598957.088886 17440740.391199 9985946.864 17390025.625522 17385705.401191 17861904.304352 20673814.673059 16204609.092974 16512089.868122 TG(8:0/i-14:0/10:0) 0 10492400.851065 4869258.121 0 10374136.632317 6715717.88 11763547.393421 12195149.453095 12057439.105123 3227262.093 498261.9577 9611429.794 2172804.015 60500540.728779 11660253.734510 34414504.359748 47161440.243798 16893462.849641 13333448.710515 677968.1383 805544.2652 Bilirubin 27680.77757 0 0 0 10462594.539089 12293158.549400 257908.4775 256335.536 286850.221 0 0 0 0 255443.4316 0 1494208.435 29606.10192 0 7722308.808 92120.38799 0 Urobilin 4495069.604 2578656.56 6201637.377 30959762.947855 6462996.174 11907408.301388 9068789.194 8550260.561 8585838.195 13724804.430896 1618070.601 14331379.252063 6588721.981 6926694.734 9924721.706 12575402.827862 498805.2941 3321278.408 22175991.845810 17679837.521660 1095559.706 Urobilinogen 51659450.808950 84184986.448867 121897031.563269 494478061.749683 288301869.707292 721488305.034989 162284259.651007 159556815.736532 159529710.865716 130061291.268438 59504202.727848 197686444.218234 67332107.857197 71026225.513015 119176567.118917 68988679.894990 48564684.847663 34731278.632345 210250552.044055 190730855.417690 69853620.035093 Saringosterol 3-glucoside 53875.62284 1102135.688 430323.5959 0 17229829.596084 22066731.376023 3398609.081 3795205.072 3799338.534 432001.863 22772.14602 3454820.43 124822.3889 5751302.887 3622830.166 7335040.149 5825324.778 4273104.137 4713972.442 377482.8436 2420162.268 4.Phaeophorbide a 0 155973.779 262730.8333 0 5449009.369 1709551.87 684977.6299 803461.5678 802201.5634 458722.4032 0 0 83074.1936 734475.7699 1721773.945 5074771.652 967241.1212 14942496.712530 552662.9817 247819.1681 361420.018 Tryptophan Conjugated Muricholic Acid 2931424.289 5808067.797 4086378.112 22163333.905862 7876525.451 22137984.493725 9185230.651 9177422.466 9745012.216 5888886.428 6497908.083 7554634.416 3947265.303 4885588.578 5962015.849 11935249.637127 8699223.239 12540432.061632 20724684.294529 4922519.737 4451506.315 DG 33:3 0 2090659.945 355761.1204 0 3226813.122 3576702.755 2233808.292 2403921.894 2405087.876 45296.83779 0 845800.4959 0 11613452.043023 1804384.348 14751887.410055 6420231.385 2684082.122 2932345.773 156683.6173 119327.755 p-tert-Octylphenol nonaglycol ether 49803348.521556 57535543.668375 44719700.934306 46427310.992071 42183854.673536 48650773.025372 44634380.064525 44138753.445211 43805360.919446 51903802.337516 50247710.467858 45273193.053841 43152476.369297 38627506.533676 39866016.673698 42667722.169894 45151492.737431 45636416.394311 42447906.950701 43444969.017605 43876236.609472 PS 21:0 4982275.06 9331808.976 20303281.843585 41006772.819802 9942864.33 9365683.28 19189661.700282 20890186.078905 22633452.761824 18575068.073935 8514053.947 17005830.707986 24285164.369647 15336774.305402 35249889.184791 4939659.348 7592292.983 9486569.168 28898600.032175 21734324.766773 16647133.110524 TG 8:0_9:0_15:0 31455.57022 12709959.541333 5724951.42 0 17874168.054574 14276531.047251 18528030.126094 19694125.149542 19599670.268098 3684128.046 511594.3085 11077500.143084 3951058.381 123159713.679315 19258675.969338 49652433.367826 72962724.589589 22345505.315239 16649428.987537 1010454.173 1864147.077 TG 8:0_9:0_16:1 0 379133.0873 87141.81871 0 558714.6156 1023749.03 924377.6911 1352674.943 1796439.36 0 114512.0393 333673.5542 24976.97611 15108396.787488 3746071.537 2385992.631 1837433.599 733282.7704 1492472.485 144548.8203 98994.30656 TG 8:0_9:0_17:1 0 13130765.478612 7647734.927 0 15812371.023758 7386622.323 13547919.184307 14783900.673255 14785182.011930 2067482.795 449064.4964 6640214.426 1297165.024 55273855.500564 13694929.714921 34769993.944960 58158955.691453 14453070.801882 10824352.463219 832674.1341 1640217.732 Austrobuxusin J 22821856.508207 22612634.074384 25598234.627968 17275789.405652 16121243.981643 17801166.125591 21007172.009549 20252227.225559 20248318.468918 25603497.540999 22741380.326169 24726554.858038 19343530.151702 25667565.271585 23170305.907549 38249915.666648 23687512.249340 22990207.378505 20336553.623013 20486062.218918 19167467.624985 p-tert-Octylphenol decaglycol ether 35741643.521379 33402357.972764 39375574.550611 33910341.376689 30461179.795396 29475179.465127 34161130.766382 32312048.746463 34165612.366101 36521330.071247 36210586.439616 32231429.048646 36428519.801185 27650010.496488 27460344.651070 30046847.410087 31620501.793555 33965526.366383 30945403.113325 31750981.488454 29758589.735365 Coproporphyrin I 1374386.213 7117063.265 8365646.76 2428261.709 28425430.769279 13742342.080997 12312072.738039 12306786.091638 11855074.607177 12695950.001749 3264198.762 5526598.021 4406747.383 15330631.478494 2849758.718 18405740.648844 8922519.528 8201579.003 6277889.635 15593189.767870 4149858.513 SM 8:0;2O/22:1 4629660.551 10479295.856311 15776519.206676 23809621.207212 10464265.216815 3327741.751 18372334.683364 19829887.137312 18432293.544704 22735609.630268 17603749.639594 19149389.255272 24178449.505044 16927582.724061 24414239.006258 5769018.855 10757686.488983 9701618.709 26678015.362848 9116218.664 10336922.798329 SM(d18:1/14:0) 0 1606463.323 1163516.712 0 16100990.695977 23160440.368170 6004370.873 5542931.282 5505048.17 1230649.476 195254.0895 2748599.959 591410.9401 14195848.160436 3811030.61 15588516.304133 7075273.389 2660098.123 1650325.761 652895.7046 898934.9896 Acetylcimigenol arabinoside 13260203.334456 20818650.758688 23473874.068703 14449472.061577 13339611.180673 13438070.832097 16497231.231210 15993073.837403 15998695.526094 22909774.192399 22083945.511101 22113756.367691 14748459.655708 22641327.624040 23916886.234934 32294033.854480 20299804.699498 17351468.524468 14917989.034713 15741820.343385 13815655.446995 p-tert-Octylphenol undecaglycol ether 23094165.028349 22095539.285425 20699279.757306 25045362.904857 19900001.300861 19118490.929890 21325182.709931 20532944.089722 21322801.128188 27619831.175479 20470145.103638 26703267.523393 19560145.324351 17988572.923765 21770393.707688 23997558.490804 21501115.170463 21119259.319415 21779226.062811 21945076.049148 19796293.820309 DG(20:4(8Z,11Z,14Z,17Z)-2OH(5S,6R)/0:0/i-19:0) 538440.2663 77936.59662 1166463.159 97156.60664 13352469.256714 5060463.429 3106869.045 103863.3461 4028323.466 4783339.734 36788615.126860 15880252.439738 7078092.703 1296607.838 250902.6288 0 15439525.885089 9039064.91 0 2766455.188 1590289.294 SM(d18:1/16:0) 136067.0343 387.341414 0 0 15634.25503 7870.587855 115468.6067 757.062479 3641.622599 108119.6607 173585.4414 1139.742823 0 109910.6182 8505.705423 13026.58009 14928.55504 0 3221.272511 0 0 TG 9:0_13:1_18:4 0 29736.51094 10504.52875 0 732865.5432 155730.5712 164144.9088 33644.80787 88027.59411 208729.8191 2318961.281 1013868.504 341943.4418 136591.9053 0 1031311.55 826673.7636 64705.12872 0 118611.8416 48099.73078 1,2-dipalmitoyl-sn-glycero-3-PC 41428615.553043 18552501.883315 26426413.387309 19574561.717649 26112605.401727 18284684.325253 13664049.750849 15684117.301855 13122535.168949 17100309.620346 16050425.563689 24228054.886259 29826056.372761 17141537.136998 20316756.703849 27619728.518830 18871526.245416 22969223.954839 19273141.688354 23838751.842985 16524137.819696 PC(16:0/16:0) 26830153.509045 66215882.223656 29244832.440068 27532203.083549 28266344.356055 16221079.262535 18270590.247593 24492969.852560 13828673.112602 65797862.673357 22602529.096902 36185183.614193 35642462.171760 92593481.051640 18781599.027036 94927217.411337 57149866.602342 21178662.443512 25138155.954451 13027111.044828 10399510.553911 PC 16:0_16:0 50965767.868427 39927516.213060 40928421.486838 37635816.934937 34181554.141560 25938066.542093 20631275.226163 20469009.541047 18846391.225262 23534051.462647 27440330.985952 52153871.268186 37533888.454898 26250587.698711 21009773.548454 45434313.581680 18275123.336463 39882323.481939 40893247.401890 13780264.916341 20645965.279838 HexCer 11:0;3O/23:0;(2OH) 2353475.757 686947.2645 5457051.054 252810.6201 45419240.867662 42140974.699751 23247062.801522 15010955.906840 23350477.406969 18101274.904694 10235619.161469 15769923.252510 2951884.62 66228072.606222 22501940.426736 54527465.249635 69009119.160414 56826237.539759 13027227.114121 750683.1177 6149012.478 PC(16:0/18:2(9Z,12Z)) 5763258.837 6453933.494 6334589.374 1844814.779 3257990.237 2063437.115 6026907.616 5882100.643 1314639.265 5631494.932 7013215.076 5706101.226 2822743.698 7195521.994 1258087.977 7373606.876 2606851.08 3704573.458 2581993.453 357037.8547 569606.8229 PC(16:0/18:2) 10224601.588991 14410929.869976 8900898.151 3132770.456 0 279384.8446 4443431.653 3383487.537 131896.0672 14221262.346316 10066399.680172 6124826.848 3912842.871 0 4313994.809 14732411.049865 5603109.385 5884668.636 1866366.765 915477.9774 0 PC(18:1(11Z)/16:1(9Z)) 44991356.622120 44854854.329330 62525308.660349 27730411.808631 12591164.421667 5486412.13 33356189.040779 33657427.003366 5005586.905 57397309.716756 60386857.498069 32501940.830244 35233309.475975 11605067.174677 11842470.782234 48846689.940257 44287025.147241 36858630.209561 20275688.398995 10163083.165292 5231305.587 PC(16:1/18:1) 61473069.534035 95065820.498345 83450462.267490 63626234.542830 34213495.444035 9300186.851 114940088.876537 119223168.170667 17402199.364637 68624962.157699 92197751.097409 146947465.911170 39523422.416453 20462660.639692 17492689.213902 269866229.593024 101533688.513653 278274015.515286 32819164.975256 16897696.344358 16227249.605897 PC(18:1(9Z)/16:1(9Z)) 183813293.382445 248023296.265593 125295072.011446 82156461.237217 34326814.826079 17847497.699658 112444212.238125 136588487.493995 15265135.709885 99288328.492585 119285107.108080 106888554.578896 202378199.159154 41184513.022607 21302780.236942 96866914.829571 129281988.966877 151544000.809061 60696263.475163 29952894.165542 16211452.116490 PC(20:2(11Z,14Z)/14:0) 248679076.020249 464497262.737832 277351323.743740 100338377.767041 36124130.610801 20669824.159097 285856231.474290 299140659.061808 14136965.862895 357923443.592591 267729901.357649 284286228.586543 198708556.944789 59447933.736566 18740357.507790 491567477.548244 218813005.974448 363019902.989732 81177075.183779 29328539.061310 11811976.836234 PC(20:1(11Z)/14:1(9Z)) 205233278.019875 155554206.928441 97242111.469434 14112951.489503 14579173.133514 5396602.857 64590754.515928 51276537.840101 6116788.833 65264670.386462 46536572.850501 54732512.760284 49980385.169692 16182298.712155 6666356.225 54211837.992019 75644299.389184 29797860.412012 20890191.272426 7820677.182 5687066.904 PC(16:1(9Z)/18:1(11Z)) 136908996.236800 628594437.301864 127167063.625759 322673453.017937 54969014.527151 36519598.698944 234791557.195477 164170872.126994 39216698.665956 167500220.281703 897805007.654788 247361408.243545 201916361.290437 206024746.257916 46558354.906622 742785229.102643 242352676.478347 318313396.898909 115049940.158657 51286053.274595 30475880.808024 PC(16:1(9Z)/18:1(9Z)) 347463449.272281 395975377.197762 285133129.218042 33494323.973400 13109210.607638 6226912.38 157824537.166507 133469753.305159 36621143.341075 446319714.941008 411749163.722628 425814398.337698 60628188.598938 17849114.157940 7673874.021 2191291063.603690 1132761224.495270 513633486.153035 22628441.841512 9925017.06 5060547.124 PC(18:2(9Z,12Z)/16:0) 562874881.381732 408641159.965484 253141228.462573 63711794.567107 27016623.326292 12617436.289483 325763699.188597 333894227.150936 10012553.493705 466956500.867810 1288421583.079290 621103334.209147 83182175.742707 66954824.251990 14620639.208753 646798879.751303 1081030583.140020 273721193.230179 34021100.943388 18896512.074579 10765459.646488 PC(20:1(11Z)/14:0) 143648804.701750 124546503.741834 653123152.912234 142367488.342682 86410707.809430 216798818.056352 92892935.966155 121049716.586686 88062646.732300 134800405.025646 162602102.511791 121990442.004963 212287223.367971 155170035.000846 118021518.723935 161821754.096703 120895533.288767 147034637.993121 192999449.465010 226614109.589752 82329253.985681 PC(20:0/14:1(9Z)) 235322663.027938 154084772.528702 97524405.193878 136719838.176372 214386953.847336 142699152.631201 69198120.433371 75764603.626743 67956385.861927 91893552.756250 130563218.537327 190494290.768295 81537663.991481 95909728.376753 80221216.578474 152075730.771270 132473595.614941 123850388.066561 82830520.627282 79821972.537331 59460019.978716 PC(16:0/18:1) 50932249.936245 36463967.548417 41672194.870702 49250361.411658 45282185.550858 36710009.441701 48839107.191029 53426575.876583 48982480.609332 128569305.789312 52409518.658925 53254525.566275 43352334.473085 60555825.373344 37696512.255149 96650579.964419 65798083.503437 38462696.961785 34119529.498409 33247915.000609 19812436.626713 PC(16:1(9Z)/18:0) 171486958.006236 91540471.632142 99454962.890576 130149329.127153 58172743.732024 83862550.707355 68087141.028674 89127506.740702 64448637.716456 72165647.492505 90676708.519462 111361112.628474 116157661.660030 98453954.615260 95715190.728035 120460351.563803 71815727.322545 113588906.488919 93416401.334915 83385555.792639 79006703.991323 PC(16:0/18:1(11Z)) 302092016.698164 734423969.278135 278943669.172820 173366697.172528 285665352.593427 192265378.427751 347012048.931152 349573449.362644 265218414.746958 370725646.716026 1274140287.294840 909933407.622390 453532591.701273 1089655989.259740 708386741.943606 1602088773.173170 582581015.473829 352940201.159928 398684662.085487 179905943.073565 121540202.970475 PC(18:1(9Z)/16:0) 271566838.664952 191763015.933074 276693518.644393 321225562.409439 419464556.104541 106637209.297363 233631169.231607 266590000.956342 233125672.739619 263158359.969134 206522523.934975 360643591.038775 33912859.989382 323051632.014709 225953075.934729 509201361.240675 159829325.300459 310154773.104612 568404218.752353 130399040.110936 94465856.338645 PC(17:0/18:2) 13902988.751465 50016431.266907 18726325.272043 20348280.468987 17808869.374601 4962385.259 16673572.957472 16947171.921638 9800514.281 55684899.279138 14418948.992805 47259613.552645 15433875.044654 25943009.705645 9167787.529 28722577.033342 32985607.320545 18771314.203442 21702945.150004 9450925.482 4863922.11 (R)-4-((7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 0 0 62656.55817 0 76029.54514 0 191794.6521 218352.6947 224170.1234 135245.5846 39259.03491 32777.87343 973015.8218 200287.454 1707058.621 161082.8396 0 0 0 0 10867422.188666 PC(16:1(9Z)/20:4(8Z,11Z,14Z,17Z)) 1222409.279 1296364.75 1739536.671 262224.2599 357137.5637 811294.672 1220810.126 1364744.408 750004.7991 1319575.97 876438.5182 1597339.81 2001947.367 1086919.513 3027866.123 1177363.679 1023540.151 2333189.427 143026.0295 88263.84745 3867874.407 PC(18:4(6Z,9Z,12Z,15Z)/18:1(11Z)) 9902915.992 14733470.390046 9318989.059 4037430.189 1761307.113 706216.5792 9736234.346 9242139.074 3931876.569 30618806.110954 6322863.257 11587167.981877 1591956.066 6994025.933 4852494.744 71776638.334383 33112947.941640 8697224.477 7356316.923 2197123.274 1446252.599 PC(P-16:0/20:4(6E,8Z,11Z,14Z)+=O(5)) 5447815.515 9546478.041 5273705.577 838453.9481 1398285.8 720103.6982 14119829.427023 9452583.981 1680495.305 6615758.733 5276085.509 7726363.98 1186439.57 4596878.418 961599.9592 32128801.105500 35211346.141525 10756802.785256 4514013.937 200480.3376 333562.2065 PC(20:5(5Z,8Z,11Z,14Z,17Z)/16:0) 2442572.562 2686481.721 3276299.107 3269787.795 1537692.287 447628.9259 5559541.68 7445124.199 513899.687 4827667.517 3168106.001 2900940.489 5099126.783 3300337.838 1173150.097 3896414.187 5263062.955 5055637.955 3253961.252 953389.9645 872126.7741 (R)-4-((3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 144487.0323 459892.7154 142632.7156 7955962.154 6319724.533 5594845.402 9168466.638 9142394.662 9142399.128 6592168.69 2028390.525 7000507.73 2644239.063 163197.1704 9770818.447 34943920.432344 26061087.906754 22300393.132481 7751255.266 5751747.052 8105548.512 PC(18:1(11Z)/18:3(6Z,9Z,12Z)) 9090500.727 6453726.843 3805711.616 5527809.335 4504526.476 3105075.835 7523515.81 4236837.873 1795788.474 9028664.938 7133992.785 6584593.784 4125482.221 5760294.949 3115646.543 9038904.001 8891892.74 2339510.27 5528516.527 3439008.583 2661437.518 PC(18:2/18:2) 71074139.306451 149615445.983469 22127163.231525 6110571.533 13036770.364885 8628096.268 38430427.543881 27909285.722326 22246881.440833 53017603.394521 32953172.280577 44331035.011261 6609150.807 64373121.256724 15505613.217307 444620013.441590 84365952.286966 45977771.915993 9465433.121 4190610.284 4027402.415 PC(P-18:1(9Z)/18:2(10E,12Z)+=O(9)) 57141502.398611 25830625.873535 32290649.211262 12802549.994888 21010937.382164 16551152.231471 30255534.893954 16975711.424138 11022026.704995 38401650.469371 30796822.300711 21102641.476650 13318578.290801 46318332.507839 14786218.890840 45995628.972827 28311947.377115 21865583.333988 15876955.008536 10014986.258821 22836041.574504 PC(16:0/20:4) 32437943.237676 48476798.631292 19572921.418102 9494891.125 8838656.392 8475085.911 30305142.654747 14747164.038290 10593283.168225 63436179.380288 51543725.991458 22324745.168107 10139594.552091 69951720.388962 13833976.292178 146385835.464590 38079964.009135 27117001.510719 16598724.385578 6435267.92 7151614.848 PC(20:4(5Z,8Z,11Z,14Z)/16:0) 2843078.49 1398597.653 812954.1198 1193410.189 286934.6881 166603.5446 1517643.203 739147.7572 199869.2303 4049181.298 2299370.536 1356305.16 1146277.85 449149.6693 359740.3191 2374707.025 1860597.94 450387.3768 1082212.83 181316.3865 128466.2732 PC(20:3(8Z,11Z,14Z)/16:0) 50501799.983632 48475281.490651 46094582.560243 14933652.568084 3264188.38 1472043.241 17826327.589640 18674127.411565 1212031.368 60665765.740307 32146845.263924 20178168.744757 18738502.053451 5908499.441 1936286.514 31536439.156068 23025287.902213 21106696.202934 10372272.514465 3961847.026 1584173.755 Arachidonoylthio-PC 105644383.031563 111347040.679613 125126785.940829 141929042.148219 149730200.047115 134647663.368452 139730320.648543 140003627.046210 124724844.181108 147555387.045529 126226052.057964 130480805.809766 126114878.702521 105614276.860649 186185648.317013 269289633.004745 161800141.239709 106058250.705899 76779224.852630 69937994.643868 78429945.439927 PC(16:0/20:3) 34779278.240241 26362072.197165 23193423.207303 17928731.882498 8682402.403 15317681.109746 35283671.440209 37408784.079913 6772995.529 21792208.877084 20093044.647338 28986167.987060 20284490.532515 7252619.657 10680352.141321 26325060.456344 28681012.159149 19922449.982845 15129275.649913 6383619.122 2229010.526 PC(16:0/20:3(5Z,8Z,11Z)) 173217226.227991 78133244.353625 81415654.512466 19095296.765969 10581721.123577 5222074.645 83826740.469849 81838309.660013 23600454.563428 135646548.822323 95773901.538603 82503381.416000 48588248.531006 21978410.159077 5337986.58 446741961.092291 286005145.466030 182398380.770279 68628130.132271 7153638.697 3614668.378 PC(18:3(9Z,12Z,15Z)/18:0) 127399247.867088 99829598.499585 96986165.471573 41044985.481849 12373293.882206 6670215.089 75530996.482101 76958395.662660 5661958.782 198207487.783386 92241142.359445 69005194.829720 51717915.123605 26100023.635653 6497668.645 284624051.802273 172386309.946809 101231894.232871 30484360.529026 7532168.751 5987818.088 PC(18:0/18:3) 51229217.078596 39117967.911844 42734499.964460 37002404.281525 9766749.74 3714887.023 45110021.045553 47117881.766867 1838676.439 54983961.246177 39289300.655764 46187304.567425 40019663.839332 14037504.942951 4283230.212 51516817.790100 51022764.167487 55250440.472548 21876653.211365 6557425.134 3096183.842 PC(20:2(11Z,14Z)/16:1(9Z)) 109693111.786950 74833409.677600 62327878.984249 52795107.971332 13966449.072053 6259895.571 151628365.896378 158683477.616177 4498914.967 131563537.736609 87521772.136845 87418021.269024 67540391.794331 32993234.129361 7601844.329 130282703.630960 103029322.167688 58896696.403498 34718070.559802 10115649.760971 4661499.396 1-Hexadecanoyl-2-Octadecadienoyl-Sn-Glycero-3-Phosphocholine 30824408.003114 28727317.523506 62262928.489813 18008478.273152 4009082.52 1327977.205 26852637.172222 30160961.817282 2814259.368 37571388.126509 22828915.914194 19286388.590911 30641335.355274 15077639.020555 3338908.134 55067610.237129 135378841.193194 28411471.599688 15031004.230128 4534220.325 1268745.731 3a,7a-Dihydroxycholanoic acid 14536725.855974 15772635.925500 16112001.186259 13718238.665768 9452428.983 7700893.634 29698595.662924 28144820.220830 5033773.102 28789837.070694 25778700.497482 18912810.366902 12449361.336372 6332995.824 3360002.249 33386737.574346 15174663.468242 20567180.686286 14895740.409458 5509911.521 187001.991 PC(18:1(9Z)/18:1(9Z)) 606880950.452089 921749596.228330 1119041319.862180 1592812310.086020 1312188124.170040 2099319930.206630 1438681482.402010 1461468546.923840 1438656086.324760 1324335769.244500 828641153.538010 1449174204.238400 983194987.871774 1732470744.869650 1669774684.322340 2298908265.889200 1225363267.869340 1167130217.635510 2001940178.787850 1644852439.977540 318388090.510626 PC(18:1(11Z)/18:1(11Z)) 21843654.663897 23517653.795678 25310658.736459 27457368.774508 25135348.837331 21957252.321305 22086924.484481 21993421.097028 20589752.455686 36456829.479424 23746124.453346 40035677.115115 28968992.439020 23741793.350210 23443583.408153 24987027.473935 24218417.904990 19684843.909228 22999439.135254 25687749.101749 19752322.445328 PC(18:1(9Z)/18:1(11Z)) 87257271.252650 99315679.201974 141359014.101472 115961131.580406 133176109.735803 97675939.461898 97880119.631365 107581786.015512 95039730.088519 107639211.157127 112107314.143372 100155433.975881 133426103.894342 145871527.272060 103213360.150318 109477085.233872 87163378.107136 120320262.530838 139148676.644238 148520956.593062 117619867.945536 PC(22:2(13Z,16Z)/14:0) 20343654.174075 19536860.571096 31064977.480228 24398216.072063 33125636.378358 27612330.754683 23014814.007793 27242230.354559 23059147.954802 37657216.174125 19706829.034018 24524883.153398 23382604.665668 17204169.481361 25641391.705759 21873934.861522 22037748.572831 24088120.996178 33184933.170788 34861054.831550 24914976.677123 PC(18:0/18:2) 288455439.842696 421486695.433089 543881598.676591 615052301.964351 526471942.188684 327895161.869852 428317076.274778 536005655.294967 527252081.535123 531767505.503149 226425516.162586 372693436.974883 401972942.461878 577270369.667712 509894633.942732 497392514.560530 381218812.803286 540665321.610983 455478900.876373 619404049.856273 264251981.459375 PC(18:1/18:1) 274824913.257028 1175216818.272450 528980639.162577 659318986.031630 861861992.730213 418867298.141786 568704384.809832 568647642.394445 559417512.287502 280687685.280534 533592442.198568 1243216701.152350 648506587.878179 1618821901.915090 575684220.018860 1120618258.680130 674941840.108745 833617821.571875 549242551.478544 345753947.416154 250674089.568098 PC(20:2(11Z,14Z)/16:0) 279099503.182712 325604252.706161 84935933.697664 251024987.235470 437552169.731748 667963751.633585 439463300.374988 437086289.267038 369139593.366785 387094787.956589 355569094.061711 629057679.210062 471925794.686009 637737151.709493 94415611.430751 718691503.884040 448691055.672923 370185108.147503 384640547.137294 98119739.954851 213525188.834746 PC(22:1(13Z)/14:1(9Z)) 385931626.716041 291017781.652352 398468966.331853 378215659.140158 502914659.847149 418075661.824334 310826906.902067 337834540.685285 336964207.168725 245098631.915441 417400648.813386 421767513.494124 301177886.463526 546985637.019696 440076947.787315 349295930.189545 373850669.255658 484524872.148114 325365430.927179 313479464.436350 509461586.781319 PC(18:1(11Z)/18:1(9Z)) 275151230.590228 663644771.208306 397387419.724335 542458866.409622 1101240231.691470 389217304.975502 257866331.054899 286044305.299491 285785843.686961 184288703.174169 387421636.094792 632021127.378090 263812299.080503 373063723.315771 491954937.002128 396046868.268387 399710248.461842 505538200.051461 582749182.010220 466298636.970171 342489643.327251 PC(18:0/18:2(9Z,12Z)) 153924270.804525 142750315.325564 207605282.750436 198721586.706927 179780809.723890 288646238.713093 164271081.049298 162867717.762490 164274923.843694 109163624.294988 200277489.512822 220410060.492621 352580886.442214 241292391.820772 226550082.244048 910462064.120254 164503166.757460 323601944.739971 214249036.440916 282244536.016878 176275192.271998 PC(18:1/20:5) 13422717.208948 22701743.821739 6832900.648 2129249.286 1032675.381 460640.5763 9071886.835 4011261.66 372202.8222 32262057.109293 13109861.889634 14603354.951797 2577069.631 667230.042 550046.0579 17720050.337201 6068066.045 5293275.982 1685921.182 597468.7103 534802.4033 PC(16:1/22:5) 19316134.408666 46994500.193804 2043580.498 436164.9504 321823.4176 138795.6869 11462416.996065 4968050.321 428605.2441 19403831.553933 13469424.882075 4187557.46 815813.0095 1440135.869 84150.69004 85561598.382752 11018138.921634 2348829.456 586745.5704 43320.84297 43299.96587 PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:1(9Z)) 10681694.031889 6994744.401 657404.0547 195568.0932 74813.00545 5067.658443 4073275.863 1085983.004 0 37523754.494327 7317072.682 1792783.55 377950.8444 34400.84321 0 8834810.572 2422728.811 444035.6388 83393.86576 8275.347821 1967.995577 PC(18:2/20:4) 889437.2726 166221.0058 78475.58495 2903.402746 13986.12374 0 346966.4338 22937.15485 24610.46263 346499.8158 229191.2729 587962.723 23026.96467 34698.85892 16787.05205 332204.0376 552539.9924 62584.42276 0 40017.32986 22675.26969 PC(18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z)) 9239125.855 10614293.838494 3433667.664 4419488.399 2223445.535 3166643.187 11287050.936000 4742569.938 3322519.909 16641278.206153 6035243.295 7324328.245 3454095.086 1979865.867 3891572.534 11023317.181426 5926488.3 3933545.249 2209765.66 2102324.023 2524164.085 (R)-4-((1R,3S,5R,8S,9S,10S,13R,14S,17R)-1,3-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 6783955.824 4154028.985 2107440.717 3247747.749 1123355.618 4704312.326 5133506.64 2936723.052 2954131.232 18764400.689947 1449567.45 4829984.955 1414289.739 2162215.637 2303370.883 5087956.307 4239525.396 1793942.212 3051641.704 2296710.726 187782.3572 PC(16:0/22:5(7Z,10Z,13Z,16Z,19Z)) 52705304.954772 47609696.607540 57371300.725589 58323819.860229 59983870.682836 82866353.928531 69339798.933144 65924173.215950 64255564.500944 69309213.354887 49636845.428110 70118076.655574 37810401.147617 54405211.011896 42197802.572674 55189780.812816 73594575.773221 57774552.670810 52913069.798986 67767700.412360 20395143.981016 PC(20:4(8Z,11Z,14Z,17Z)/18:1(11Z)) 39491872.487335 41761595.143806 41788562.959562 17603304.523822 29351988.479902 29759985.553816 38407665.858415 32488145.345895 40061772.356633 48099095.132757 69723928.633749 83346123.580260 22705126.234432 45404803.501081 31860706.613910 67111093.638358 114196964.010512 27513741.935109 21889081.861876 13909171.760412 16804564.959621 PC(22:5(4Z,7Z,10Z,13Z,16Z)/16:0) 121440812.424774 84998308.797704 66908033.697849 22862403.103494 32950213.793527 23544007.179964 44725075.611515 44215049.001555 36868377.702257 198703518.137642 83966145.980804 60282832.252590 31612413.837164 159224482.758626 55088870.513876 185493159.632446 134487450.436246 37239293.873602 38052118.399436 23640203.163033 24258132.866648 PC(18:1/20:4) 32283549.365790 26220838.070069 41940205.817673 13112156.843448 20409544.485462 13873488.963767 39917558.461428 41965419.413343 12926022.276428 28941088.307541 28028173.454823 28554177.291302 15849154.099892 27901196.223852 16644069.550156 34118005.154048 38358199.310451 16429549.662400 17975038.644878 13995704.723930 13559085.905924 PC(18:2/20:3) 51811085.173069 32716266.073987 54419666.843742 23227049.602374 52838074.425633 45285722.036135 39225714.444984 33118410.184896 32628055.139264 36653217.106026 24717890.812707 47697369.815664 25893385.552581 101109373.661712 29403572.907149 44065676.888155 39223839.923335 36139701.273972 27038233.251862 16004794.747587 45932492.516709 PC(16:0/22:5(4Z,7Z,10Z,13Z,16Z)) 36490512.063733 102878227.049561 23737688.003591 11538699.249398 76417357.062075 32123538.284024 40848418.123423 35336342.927143 35326507.544966 35182696.993825 22570900.768941 46231986.266613 13408027.473908 182419067.890751 27142254.861248 198007611.357294 59837696.155457 28856092.530877 22690281.847913 8061020.626 14516229.628580 PC(18:3/20:2) 20788735.736849 22981120.431438 13307105.754324 10130264.580324 12247600.675842 13309807.925068 24094378.332562 18577141.739681 13213875.198543 13303590.339073 41517288.516962 16739731.783811 16816181.222691 13234693.509545 16473646.571128 10840861.672246 22769945.444266 9454971.485 16450190.463809 12718220.692975 15467554.791996 PC(20:4(5Z,8Z,11Z,14Z)/18:0) 87813741.210091 62723913.127006 72999394.906641 82150995.228992 93592156.894755 89312758.477883 66287264.854335 86676291.903137 58691667.985839 75296699.757312 75893930.546769 55352174.807402 81130686.990213 84041014.765725 73462254.805582 129947657.296543 72268358.715290 63701193.341094 150485011.343248 108423127.962225 80016754.596339 PC(18:1/20:3) 485602923.603545 168213097.996063 97371270.941392 321953259.282710 471042859.295308 108765430.016536 140197993.952006 186227479.116197 180112597.920848 198874408.420919 91969541.539927 38842119.526136 315036636.803036 321321229.226764 121608425.003565 335256207.992012 154891507.899948 285823155.985145 159428105.098894 182977624.343009 65961464.038336 PC(16:0/22:4) 332573968.804999 209339712.363714 230508562.207149 362423004.025914 286061824.842609 373154505.239280 175336024.508036 187166531.226500 187081411.693593 141709129.597842 309403782.717297 333714291.006693 157147037.538824 778367162.608354 356115135.844773 456074408.336245 228858999.200982 284859453.894670 251986564.978616 146765955.922598 200074667.415847 PC(18:1(9Z)/20:3(8Z,11Z,14Z)) 125095034.131940 170557003.857693 121436388.808791 214974113.050053 130073315.472238 75716380.693362 149798572.382758 161269334.633344 132341847.294628 173552495.281300 458935622.210111 155470543.412334 163218488.965917 165404954.438666 334126481.998574 278279523.060414 330574820.500989 103168552.655704 141105994.522136 147445714.966632 130276404.897812 PC(18:3/20:1) 158465970.523455 46388607.885558 89690529.100289 42228621.819211 26479832.819629 89257442.285873 45459763.057025 45104523.674916 36694766.156482 42046615.349822 58594857.833374 42319140.433309 126906363.981486 47393760.526653 33245275.399005 56639307.746005 61693266.458349 41135014.981590 34011266.499965 30973105.693177 25969894.718197 PC(18:2/20:2) 200755816.158376 121067554.626887 351435015.262558 116659603.960540 80475227.451717 95247836.989409 68379657.935182 71104936.578008 65049683.575070 93733969.565591 256472480.844502 152967136.248529 268959735.498367 126545699.986212 80374824.180390 948306260.885359 95997635.993675 209715877.832117 396837767.133822 271722666.374191 70704547.479328 1-Stearoyl-2-Arachidonoyl PC 138910535.348212 48774052.623045 67997711.011135 72288939.467228 44610118.348336 28158105.777257 38869329.453339 46694965.993064 36546210.611016 42825121.110531 59956676.196290 183505929.464507 101467128.934419 74499965.390523 52942792.409549 121775626.267369 62321319.332745 85066243.893779 54413628.144087 43837566.602508 28445117.679606 PC(18:0/20:4) 53363674.180120 15948543.425153 18274504.153340 19148145.520372 20998837.611717 22178571.079166 16845052.579153 16721602.004373 11630064.402406 34652872.310597 21793484.905606 22259027.838840 19090542.197689 17896693.817020 16742320.587172 23283988.085811 17968137.158883 14815074.832043 18921423.538655 16763120.855585 22586200.534072 PC(20:0/18:4(6Z,9Z,12Z,15Z)) 108130840.965538 90070188.176542 51512510.975362 55056341.307376 79088351.001802 36383596.567071 53984484.222139 76657862.488460 53812361.495768 69952673.430484 113960586.093953 59268566.035407 105213787.134100 119287903.051302 87361802.130112 179940529.004699 35673124.590446 108936143.322262 115832155.968599 81825252.905865 22422134.343029 (4R,E)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoic acid 445192.6707 3219702.663 1750177.556 126048777.363189 1010624.863 152908846.505293 15122883.558874 14915796.877501 15359278.820360 508690.2233 2511185.213 18540863.624962 4727270.357 1096084.551 11815910.854649 16245600.446320 2439866.751 862647.4111 104442.4385 1524561.975 28450465.133280 (4R)-4-((3R,5R,6R,7R,8S,9S,10R,13R,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 78351580.497218 436140304.476479 372479417.041106 718007538.778044 315078420.532432 896035535.671973 562691261.696554 562024553.747834 614360711.396222 334290512.861211 126493320.526445 710037121.077724 173902463.908097 579843914.843025 483155682.853999 964758821.569803 593092827.949256 455278306.917351 288166911.834285 419408932.979396 205645113.528774 (4R)-4-((3R,5R,6R,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 76286664.478712 107346525.292573 135221000.285455 348390386.287150 225391126.265477 716800638.888228 270132457.103764 267369078.949235 270129920.938786 226561712.071132 71538932.571636 314177833.807585 96331840.052820 172755285.413619 234500714.075576 323383754.814841 298855387.503401 241393672.534947 319577955.645613 601976088.527981 100377587.780188 PC(16:0/PGF2alpha) 19478612.762546 31448385.970994 12832067.061091 4876331.044 33032898.254053 45919901.980911 48945780.766072 48945998.416623 48714781.289393 31698356.264095 15790399.772215 48836790.821328 9139806.27 315108809.108059 84030837.557529 161587785.351921 95174864.066281 64266366.211354 55271486.119163 17096857.311736 16827324.779188 PC(20:3/20:4) 30893499.516406 34789992.048196 14028483.843939 15936463.696481 25222573.966750 24965822.381196 27454005.674444 27614197.472792 21260367.564307 34025512.387571 26224526.174634 51460545.804167 17463125.924552 140736760.764764 43213525.621787 88193847.305042 38205026.673001 14190542.889399 24919039.123423 11889744.378531 24711557.256560 PC(20:5(5Z,8Z,11Z,14Z,17Z)/20:2(11Z,14Z)) 11203518.678643 10838382.306294 7491798.967 9053856.9 12648178.995144 8592114.758 10123250.233941 11688737.079938 5551926.195 11751263.731025 5567777.649 9422472.456 9694127.311 25308146.604424 11522875.551520 13752005.302001 12536373.204812 8875545.256 12513706.761316 10275300.900322 7004600.514 PC(18:2/22:5) 26248552.016178 23423423.765733 5921745.444 5625520.209 8340341.163 20658202.091398 14587303.662226 12208817.680642 11142151.301927 26313954.508262 18343550.098048 12284257.626784 8876475.418 68166815.448206 14449682.940064 76548295.381169 61416121.208809 6828761.112 14279318.719214 7559001.185 3772206.486 PC(20:2/20:4) 66963847.745990 25873989.163586 24033872.588048 81295023.976559 24303164.857285 7607363.02 56016563.561922 72939996.988537 45047307.234026 22942998.893626 28519676.746850 31700778.606808 22666522.019244 142295913.643571 25693994.940373 130134942.657954 81031261.695490 59860257.760444 29399336.230547 27037576.085931 7161223.335 PC(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(9Z)) 63772243.329107 42249558.040038 51534099.235432 58566205.175911 88376743.042690 30427410.548063 82181719.340780 81793241.924036 28815206.140356 264608141.160627 103220409.237781 62249732.983593 48889959.530961 39052823.522213 36993766.462089 56402647.490641 75325638.064831 59462133.072945 49004012.065219 58051465.106628 25472778.332497 PC(20:3(5Z,8Z,11Z)/20:3(8Z,11Z,14Z)) 120954976.433836 191002620.825012 86147580.410600 171087671.289005 77198232.323334 32287410.906538 90954880.085971 89960121.836016 47134135.687496 106249925.877548 75234417.067647 183574408.121422 307936546.126806 172435115.067429 57260956.556467 257427079.951973 165705108.984680 108040788.167627 116233129.652249 36318775.478372 18286599.085560 PC(18:1/22:5) 43343267.380552 26932306.120232 39140760.445243 30383295.274277 27125600.078290 6994229.392 47534401.748387 47740075.645310 8247209.341 59982065.032939 30202749.824309 27340096.569130 86085907.904897 35988815.185977 15796396.502909 200435043.221116 44076659.088511 75713146.038677 28631605.734871 15453600.672759 4111458.972 PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0) 78148800.493968 49537792.017893 25603427.773851 29353790.300010 25418922.264817 13968629.356768 27458063.017630 27460591.535387 15529766.954891 48139686.351134 35588248.136336 30537818.939552 37715485.363790 27711841.739671 14820310.266106 38893790.013556 34769158.310546 45447430.114322 27503289.463665 29739747.017340 14290144.749970 PC(20:3(8Z,11Z,14Z)/20:3(5Z,8Z,11Z)) 78589317.397912 136195085.732460 71178204.156600 54631668.947417 53695455.998509 11057994.248187 58708194.946104 59214430.626709 20411165.828411 35946061.435220 90472510.628514 97773861.075780 67968947.597228 148280385.281435 19188569.003349 155133437.466723 84084867.910877 156055558.962172 77782024.998687 20160460.748497 7935112.14 PC(20:3(8Z,11Z,14Z)/20:3(8Z,11Z,14Z)) 40986499.851200 15413253.251462 18321359.119375 22452156.847990 28738882.082703 12028441.642158 43517744.966695 43661989.831200 15037918.249615 95849532.848665 22291195.290886 25839057.544991 36350656.675616 48241320.547064 21239689.076534 18982159.332945 8305089.035 43698635.682542 22846802.185235 17355671.242914 1225876.243 (4R)-4-((2S,3S,5R,7R,9S,10S,12S,13R,14S,17R)-2,3,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 0 0 167584.0282 376575.7507 95863.56092 5819562.654 541212.3568 488085.7754 488161.8437 147936.6253 452136.3849 1127117.128 588583.291 504567.8095 686849.9369 292971.0879 210004.9107 39248.1646 620730.222 111976.4373 24367.88591 LysoPE(16:0/0:0) 0 562072.3324 0 0 468444.5922 722060.7268 992344.2964 1007279.888 992342.8788 97586.83855 0 956887.3866 0 30737646.424565 3109470.157 16586603.378005 6174940.045 1329225.74 555754.7002 0 105352.6143 NCGC00380668-01_C48H78O18_(3beta,5xi,9xi,22beta)-22,24-Dihydroxyolean-12-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid 61400015.898405 16715253.109542 8537974.733 30308616.850745 26101920.879247 5667283.431 18870979.709040 18870896.041056 18976546.325194 6340765.971 23387595.607940 13970494.087648 7867868.295 8972793.834 19527968.352897 3157709.52 8953354.823 7602829.725 16412749.438797 29725340.227434 20533692.129134 (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 49287.23683 0 0 10173587.999204 6355714.495 3718225.245 8724613.96 8835626.601 8813798.984 5584951.934 1952946.541 6809378.273 2005471.442 0 10136342.603921 35700918.930743 27524703.211004 26928308.915282 8072223.367 7229157.022 8687091.352 1-Palmitoyl-Sn-Glycero-3-Phosphocholine 0 125068.5952 0 0 16740429.553354 7583705.649 476540.5757 578075.6227 524162.4521 0 0 506346.0709 27265.58939 7002274.649 2638345.732 1840643.654 2271717.736 55807.28058 613456.9682 0 76229.03635 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention time (min) m/z (MS2, Da) Pubchem CID KEGG ID 2-Methylimidazole 10.99 83.0609 12749 C19261 Dichloromethane 0.68 84.9607 6344 C02271 Piperidine 1.46 86.0970 8082|4880 C01746 Gamma-Butyrolactone 1.79 87.0446 7302 C01770 3-Methylbutylamine 1.85 88.1126 7894|5620 C02640 beta-Alanine 0.83 90.0555 239|3399 C00099 2-Methyl-1,3-cyclohexadiene 0.32 95.0861 73885 2,4-Hexadien-1-ol 0.01 99.0805 4-Methyl-3-penten-2-one, 9CI 13.53 99.0805 8858 4-Methyl-4-penten-2-one 0.64 99.0805 19543 (Z)-3-Hexenal 13.91 99.0810 643941 C16310 2-Hexenal 14.79 99.0810 5281168 C08497 3-propyl acrolein 14.64 99.0805 C08497 3-Methyl-1-pentyn-3-ol 14.32 99.0804 6494 2-Methyl-2-pentenal 1.09 99.0810 12376292|5319754 (Z)-4-Hexenal 12.74 99.0810 5283308 5-Aminopentanoate 0.94 100.0757 138|3720 C00431 2-Piperidone 0.83 100.0757 12665 2,5-Dihydro-2,4-dimethyloxazole 2.03 100.0762 53654 5-Aminovaleric acid 0.09 100.0760 138|3720 C00431 4-acetamidobutanoate 0.93 100.0757 18189 C02946 2-Pyrrolidinone, 1-methyl- 14.63 100.0760 13387|13300 N-Methyl-2-pyrrolidone 13.84 100.0760 13387 (2R)-2-Hydroxy-2-methylbutanenitrile 12.99 100.0757 12650900 C18796 cyclohexylammonium 10.47 100.1121 C00571 N-Ethyl-2-methyl-2-propen-1-amine 11.26 100.1121 1-Ethylpyrrolidine 11.97 100.1121 81782 Cyclohexylamine 12.76 100.1123 7965|3850 C00571 N-Methylpiperidine 2.30 100.1121 12291 Succinate 1.36 101.0233 1738118|3344|1110 C00042 2,4-Pentanedione 13.26 101.0597 31261 C15499 Angelic acid 1.88 101.0597 643915 delta-Valerolactone 0.94 101.0599 10953 C02240 Methyl methacrylate 14.75 101.0597 6658 C19504 L-Homoserine 0.93 102.0550 12647|3561 C00263 Triethylamine 1.16 102.1278 8471 C14691 Dl-Phenylalanine 1.98 103.0550 Cadaverine 0.62 103.1230 273|4816 C01672 (±)-2-Methylthiazolidine 1.17 104.0529 32196 (R)-b-amino-isobutyric acid 0.80 104.0706 C01205 3-Hydroxy-N,N,N-trimethyl-1-propanaminium chloride 0.81 104.1070 2-Phenylethanol 6.04 105.0705 6054 C05853 3-Methylbenzyl alcolhol 6.19 105.0706 11476 Styrene 2.17 105.0699 7501 C19506 Serine 0.98 106.0500 617|5951 C00065 3-Hydroxybenzyl alcohol 1.42 107.0496 102 C03351 Benzaldehyde 1.92 107.0500 240 C00261 Hypotaurine 0.93 109.0200 107812|3802 C00519 trans-Allo-ocimene 3.40 109.1012 5368766 Vinylcyclohexene 5.48 109.1012 17497 3-Propyl-1H-pyrazole 12.25 111.0917 201990 1,7-Octadiene 2.86 111.1168 19460 1H-Imidazole-4-carboxamide 1.16 112.0505 152917 Cytosine 0.83 112.0510 597|3670 C00380 8-Azabicyclo[3.2.1]octane 10.77 112.1121 136097 Quinuclidine 11.22 112.1121 Pyridazine-3,6-diol 1.04 113.0346 C18474 Uracil 2.54 113.0346 1174|3406 C00106 1-Pyrroline-5-carboxylic acid 1.19 114.0550 440162 C04322|C03912 Creatinine,anhydrous 0.81 114.0670 588 C00791 2-Acetylpyrrolidine 5.85 114.0914 550747 2,5-Dihydro-2,4,5-trimethyloxazole 2.83 114.0914 31492 Cyclohexanone oxime 2.38 114.0914 L-Serine 13.03 114.0913 5951|617|3365 C00065 1-Ethylpiperidine 11.77 114.1278 13007 cis-Acetylacrylate 3.17 115.0390 5281015 C07091 Glutaric acid 1.94 115.0390 743|3772 C00489 2-Oxovaleric acid 1.77 115.0400 74563 C06255 N-Methylhydantoin 1.25 115.0502 69217|5563 C02565 ε-Caprolactone 3.20 115.0758 643658|10401 C01880 4-Heptanone 13.70 115.1120 31246 (Z)-4-Hepten-1-ol 14.38 115.1123 5367536 Ethyl isobutyl ketone 0.16 115.1123 12187 2-Heptanone 13.68 115.1123 8051 C08380 heptan-2-one 14.85 115.1118 8051 C08380 1-Methylcyclohexanol 0.39 115.1123 11550 Valine 0.85 118.0863 6287|1182 C16436|C00183 Val 1.14 118.0870 6287|3483 C00183|C16436 alpha-Methylstyrene 4.59 119.0855 7407 C14395 Indane 5.63 119.0861 10326 beta-Methylstyrene 3.16 119.0855 252325 Diisopropyl sulfide 1.02 119.0894 12264 L-allo-Threonine 1.03 120.0660 99289|205 C05519 D-Homoserine 0.93 120.0655 2724170 C00263 Phenylethanolamine 2.01 120.0808 1000 C02735 L-Kynurenine 2.16 120.0810 Phenol, 4-(2-aminoethyl)- 1.27 121.0650 1-Amino-2-ethoxybenzene 7.07 121.0650 4-Vinylphenol 2.11 121.0648 62453 C05627 Phenylacetaldehyde 1.86 121.0650 998 C00601 Hemimellitene 6.05 121.1012 10686 C14518 1,2,4-Tris(methylene)cyclohexane 2.87 121.1017 570705 Tromethamine 13.07 122.0812 6503 C07182 Phenethylamine 2.27 122.0964 1001 C05332 Benzoic acid 1.23 123.0440 243|3480 C00539|C00180 4-Hydroxybenzaldehyde 2.97 123.0440 126|3906 C00633 Salicylaldehyde 1.24 123.0440 6998 C06202 Nicotinic acid 12.88 124.0400 L-Histidinol 10.36 124.0870 165271|4117 C00860 3,3'-Iminodipropionitrile 11.52 124.0870 8149 Methylimidazole acetaldehyde 1.99 125.0710 193545 C05827 2-isopropyl-5-methylfuran 3.47 125.0961 10678230 Pyrogallol 2.23 127.0390 1057|4340 C01108 Maltol 13.83 127.0390 8369 C11918 4-Hydroxy-6-Methyl-2-Pyrone 14.82 127.0390 12663|54675757 4-Hydroxy-6-Methylpyran-2-One 14.13 127.0390 54675757 C02752 Thymine 1.45 127.0500 1135|3478 C00178 Imidazoleacetic acid 1.81 127.0502 96215 C02835 2-isopropylcyclopentanone 0.47 127.1118 2-Octen-4-one 0.11 127.1118 12409825 5-Ethyl-2-methylthiazole 1.86 128.0534 519732 Baikiain 1.54 128.0706 557590 Methylenecyclopropylglycine 1.36 128.0706 142776 1-(1-Pyrrolidinyl)-2-propanone 2.90 128.1070 15774823 Coniine 2.90 128.1434 9985 C06523 2-Ethyl-3,4-dihydroxyfuran 2.39 129.0552 20333861 5,6-dihydrothymine 1.36 129.0660 C00906 Pyroglutamate 1.13 130.0499 7405 C01879 Indole-3-carbinol 4.01 130.0650 3712 Quinoline 3.64 130.0657 7047|8648 C06413 N-Methylproline 3.44 130.0863 643474 Pipecolinic Acid 0.87 130.0870 63100|439227 C00408 Diisopropylethylamine 2.50 130.1590 81531 Trans-Cinnamate 1.91 131.0490 444539|3713|444539.0 C10438 Cinnamic acid 1.99 131.0490 8784 Divinylbenzene 4.50 131.0855 66666 1,2-Dihydronaphthalene 5.04 131.0855 9938 N-acetyl putrescine hydrochloride 0.85 131.1180 122356 C02714 Creatine,anhydrous 0.86 132.0770 586 C00300 Dl-Isoleucine 3.59 132.1017 C16434 D-Leucine 4.36 132.1025 439524 C01570 2-Amino-4-methylpentanoic acid 4.63 132.1019 C16439 Norleucine 4.94 132.1020 21236|5038|9475 C01933 D-Alloisoleucine 3.83 132.1020 94206 C16434 L-Norleucine 1.55 132.1020 21236|5038 C01933 Isoleucine (Not validated) 2.11 132.1028 C16434 L-Allo-Isoleucine 1.83 132.1020 99288 1R_2R_5R_hydroxy_3_pinanone 4.47 133.1010 Cuminyl alcohol 6.11 133.1010 325 C06576 2-(-)-Carvone 2.75 133.1018 439570 C01767 Sarcosine 0.76 134.0190 1088|3513|111314 C00213 Aspartic acid 0.96 134.0450 424|5960|83887|44367445 C00049|C00402 Oxindole 3.11 134.0600 321710 C12312 N-Methylthreonine 12.66 134.0811 7010354 Amantadine 6.07 135.1170 o-Cymene 5.17 135.1168 p-Cymene 4.04 135.1168 7463 C06575 1,2,4,5-Tetramethylbenzene 2.88 135.1168 C14534 Adenine 2.17 136.0620 Dopamine 3.98 136.0757 681|6517 C03758 Phenacylamine 2.93 136.0757 11952 Ethyl isopropyl disulfide 1.65 137.0453 521477 9H-Purine-9-ol 0.98 137.0458 17818170 Thionin 1.12 137.0459 462371 m-Tolual acid 5.97 137.0597 7418|9420 C07211 p-Benzoquinone dioxime 1.57 138.0429 p-Aminobenzoic acid 2.24 138.0550 978|3847|7057990 C00568 Trigonelline 2.66 138.0550 5570|4250|25046596 C01004 4-Aminobenzoic acid 2.34 138.0550 978|7057990 C00568 Urocanic acid 1.08 139.0510 736715|1178|4043 C00785 Nicotinamide N-oxide 0.85 139.0500 72661 3,5,5-Trimethyl-3-cyclohexen-1-one 3.87 139.1123 10108 Isophorone 13.47 139.1123 6544 C14743 Nona-trans-2-cis-6-dien-1-al 13.75 139.1118 Violet-leaf aldehyde 0.07 139.1118 643731 C08499 (2E,4Z)-2,4-nonadienal 14.27 139.1118 6429282 (2E,6E)-2,6-Nonadienal 14.77 139.1118 88369124 6-Hydroxynicotinic acid 1.20 140.0342 72924|4265 C01020 Ethyl 2-pyrrolecarboxylate 3.09 140.0712 255670 5-Acetyl-2,4-dimethyloxazole 2.10 140.0712 318418 (Morpholinoimino)acetonitrile 1.58 140.0819 Cyclohepta-1,3,5-trione 3.06 141.0546 18637487 1,4-Methylimidazoleacetic acid 1.78 141.0659 75810 C05828 1-Naphthylmethanol 1.13 141.0655 C14089 Methylimidazoleacetic acid 0.81 141.0659 75810 C05828 Histidinol 1.26 142.0975 776|165271|4117 C00860 Physoperuvine 1.80 142.1232 131751003 C10864 2,2,6,6-Tetramethylpiperidine 4.71 142.1590 Cyclopentamine 5.04 142.1590 7608 5-Hydroxymaltol 13.46 143.0339 70627 2-Pyrrolidone-5-carboxylic acid, methyl ester 1.97 144.0655 Indole-3-ethanol 3.74 144.0808 10685|4206 C00955 1-Naphthylamine 2.37 144.0810 8640 C14790 L-beta-homoleucine-HCl 1.06 144.1020 2761525 shandong university 11.30 144.9820 Ethephon 11.87 144.9816 C18399 4-Ethoxy-4-oxobut-2-enoic acid 1.49 145.0496 41331 3-hexenedioic acid 1.83 145.0500 107550|5351896 N-Acetylcadaverine 0.86 145.1341 189087 Indole-3-carboxyaldehyde 5.67 146.0600 10256|10686 C08493 1-Hydroxyisoquinoline 6.15 146.0600 10284 C06324 Indole-3-carboxaldehyde 3.58 146.0600 Quinoline N-oxide 2.80 146.0600 15366 2-Hydroxyquinoline 3.25 146.0600 6038|8650 4,1-Benzoxazepine 2.25 146.0600 20307234 N-Methylisoleucine 1.17 146.1175 560437 Spermidine 0.66 146.1650 1102|3609|9539 C00315 (3S,5S)-3,5-Diaminohexanoate 3.36 147.1134 439430 C01186 2,5-Diamino-2-methylpentanoic acid 0.67 147.1128 2113 D-Lysine 0.68 147.1134 57449 C00739 (3-Methyl-2-butenyl)-benzene 6.08 147.1168 20572 L-Glutamic acid 0.74 148.0610 33032|611|3327 C00025|C00302 3-Methyl-2-Oxindole 3.53 148.0760 150923|na C02366 Tropic acid 1.88 149.0600 10726 C01456 Butyrophenone 5.73 149.0961 10315 1-Methyl-4-isobutylbenzene 4.49 149.1325 21240 Homocysteine thiolactone 1.19 150.0583 107712 Pyridoxal 1.67 150.0550 1050|3549 C00250 5-Hydroxyoxindole 1.66 150.0550 76955 2,3-Dihydro-6-methyl-1H-pyrrolizine-5-carboxaldehyde 3.69 150.0919 6429126 2,6-Dimethyl-4-hydroxybenzaldehyde 8.69 151.0754 4-Ethoxybenzaldehyde 10.15 151.0754 24834 2,5-Diethyl-3-methylpyrazine 1.82 151.1235 36225 (S)-MALATE 1.63 152.0565 222656|3449 C00149 8-Hydroxyadenine 1.11 152.0567 95215 Metacetamol 2.62 152.0706 12124 2-Acetamidophenol 1.76 152.0706 11972 6,8-Dihydroxypurine 1.87 153.0407 83252 Vanillin 3.19 153.0550 1183 C00755 2-Isopropyl-6-methyl-4-pyrimidone 2.35 153.1023 17777 (1R,4R)-Dihydrocarvone 0.35 153.1274 C11398 D-(+)-dihydrocarvone 0.12 153.1270 22227 C11398 Pyrimido[1,2-a]azepine, 2,3,4,6,7,8,9,10-octahydro- 10.63 153.1390 5-Aminolevulinic acid 1.71 154.0496 137 C00430 4-Deoxypyridoxine 2.49 154.0863 Octopamine 1.67 154.0859 440266|4581 C04227 Norfenefrine 1.25 154.0863 (S)-Hexahydropyrrolo[1,2-a]pyrazine-1,4-dione 1.62 155.0815 126154 cyclo(glycylprolyl) 1.61 155.0815 193540 4-oxo-2-Nonenal 3.06 155.1067 6445537 nona-3,5-dienoic acid 5.36 155.1067 54216817 Ethosuximide M5 1.16 156.0655 D-Histidine 3.29 156.0770 773 C00768 N-Acetyl-DL-leucine 3.00 156.1020 1995 Bemegride 2.37 156.1019 Pempidine 12.05 156.1747 6603 Isopentylideneisopentylamine 12.30 156.1747 4-Methoxybenzyl chloride 5.07 157.0415 69993 Suberic acid 3.06 157.0860 10457|10476 C08278 Prenyl isobutyrate 3.77 157.1223 173535 1-Acetylproline 1.29 158.0812 322640 methyl 1-methylpiperidine-3-carboxylate 1.97 158.1176 15535 Pipecolic acid ethyl ester 1.59 158.1181 Citrulline 0.78 159.0764 9750|833|3621 C00327 1,5-Naphthalenediamine 2.26 159.0917 16720 C19463 1-Phenyl-1-cyclohexene 5.03 159.1168 13043 Monopropionylcadaverine 1.29 159.1492 194207 N-Acetyl-L-aaline 2.37 160.0974 66789 5-Acetamidovalerate 2.02 160.0968 439903 C03087 Guanidinobutyric acid methyl ester 1.55 160.1081 Methacholine 1.16 160.1332 Pinolenic acid 3.01 161.0970 Anabaseine 2.44 161.1074 18985 C16906 1-(1-methylethenyl)-3-(1-methylethyl)-benzene 5.16 161.1330 136907 1-(1-Methylethenyl)-4-(1-methylethyl)benzene 6.10 161.1330 16952 1,5-Isoquinolinediol 5.16 162.0550 1340 3-Hydroxyquinolin-2(1h)-One 5.59 162.0550 818159 Indole-3-carboxylic acid 3.17 162.0550 69867 C19837 4,6-Dihydroxyquinoline 2.56 162.0555 440738 C05639 6-aminochromen-2-one 1.95 162.0550 N-Acetylthreonine 1.23 162.0761 152204 (±)-2,2'-Iminobispropanoic acid 13.06 162.0761 439943 C03210 L-2-Aminoadipic acid 0.82 162.0760 92136|469|4207 C00956 Tryptophol 3.68 162.0913 10685 C00955 1,2-Dihydroxy-3-keto-5-methylthiopentene 2.30 163.0429 5462190 C15606 4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone 2.85 163.1123 61935 1-Phenyl-1-pentanone 3.14 163.1120 66093 p-Acetaminobenzaldehyde 3.42 164.0706 73942 5-Hydroxy-3,4-dihydrocarbostyryl 3.15 164.0706 3-Methyldioxyindole 2.95 164.0706 151066 C05834 4-Pentylaniline 2.76 164.1430 93162 2-Hydroxy cinnamic acid 2.43 165.0546 637540|4905 C01772 2-Hydroxycinnamic acid 1.43 165.0546 637540|11968 C01772 Ethyl phenylacetate 2.96 165.0910 7590 2-Methoxy-5-prop-1-enylphenol 8.07 165.0910 596370 beta-Thujaplicin 10.60 165.0910 3611 C09904 (Z)-3-Methyl-2-(2-pentenyl)-2-cyclopenten-1-one 4.30 165.1274 1549018 C08490 Methioninesulfoxide 0.96 166.0532 158980 C02989 L-Methionine sulfoxide 1.09 166.0540 158980|847 C02989 a 3.90 166.0860 5-(3-Pyridyl)-2-hydroxytetrahydrofuran 1.93 166.0868 179630 C19578 Gentiatibetine 3.55 166.0868 5317559 2-Propylisonicotinic acid 3.19 166.0863 13500879 N-(2-hydroxyethyl)nicotinamide 2.49 167.0815 72663 2-methyl-3-Pyrimidin-2-yl-Propionic Acid 1.65 167.0815 Nicotinamide, N-(2-hydroxyethyl)- 1.50 167.0815 4,8-Dimethyl-3,7-nonadien-2-one, cis- 4.44 167.1431 549663 6-ethoxypyridine-3-carboxylic acid 2.17 168.0660 6485817 1,2-Diethyl-3-hydroxypyridin-4-one 3.22 168.1019 86322 Norpandamarilactonine A 3.17 168.1019 85389398 Pirimicarb-desamido 2.48 168.1130 93225 Methylhexahydrophthalic anhydride 4.20 169.0859 3016472 Pyridoxamine dihydrochloride 1.94 169.0980 1052 C00534 Pyridoxine 2.15 170.0812 1054|3608 C00314 Norepinephrine 2.03 170.0811 439260 C00547 Azelaic acid 3.43 171.1020 2266|10460 C08261 Etiracetam 1.27 171.1128 Tetrahydrodipicolinate 1.74 172.0605 440179 C03972 1_proprionylpyrrolidine_2_carboxylic_acid 2.54 172.0970 3614637 N,2,3-Trimethyl-2-(1-methylethyl)butanamide 5.29 172.1696 65300 Glycyl-L-proline 1.13 173.0921 3013625 1,2-Dihydro-1,1,6-trimethylnaphthalene 4.52 173.1325 121677 4-Quinolinecarboxylic Acid 2.83 174.0550 10243 C06414 N-Acetyl-L-leucine 2.49 174.1120 70912|5673 C02710 N-Acetylisoleucine 1.21 174.1130 7036275 4-Piperidinol, 1-hydroxy-2,2,6,6-tetramethyl- 1.93 174.1489 Indole-3-acetamide 2.25 175.0870 397|5661 C02693 Glycyl-L-valine 1.33 175.1077 2724807 1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene 5.15 175.1487 529436 alpha-Ionene 6.10 175.1487 68057 Gentianine 3.21 176.0700 354616 C06525 indole-3-glycol aldehyde 3.72 176.0706 439951 C03230 Dl-Citrulline 1.04 176.0930 L-Citrulline 0.89 176.1035 9750|833|3621 C00327 N-(3-Hydroxypropyl)valine 1.16 176.1281 43468391 ferulic acid 3.69 177.0540 445858|4664 C01494 trans-Ferulic Acid 3.17 177.0550 445858|709 C01494 3-Hydroxy-4-methoxycinnamic acid 4.21 177.0540 92126|736186|445858 C10470|C01494 Serotonin 1.83 177.1020 5202|4041 C00780 3-(2-methylpropyl)-3a,4,5,6-tetrahydro-2-benzofuran-1(3h)-one 2.87 177.1270 111213 1-Benzylpiperazine 2.22 177.1386 75994 1-Phenylheptane 5.86 177.1643 14115 1-Methyl-2-n-hexylbenzene 7.23 177.1643 524663 2-Butanone, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)- 7.50 177.1640 Geranylacetone 9.32 177.1630 1713001|1549778 C13297 5-Hydroxyindole-2-carboxylic acid 2.53 178.0501 88958 5-Hydroxytryptophol 2.92 178.0870 9061 3-Heptylpyridine 3.02 178.1590 529406 2,5-Diisopropylphenol 6.84 179.1431 93189 2-isopentyl-3,6-dimethyl pyrazine 2.35 179.1543 519564 Propham 3.87 180.1020 24685 1,2,3,4,5,6-Hexahydro-5-(1-hydroxyethylidene)-7H-cyclopenta[b]pyridin-7-one 2.49 180.1019 Fusaric acid 3.35 180.1019 12332|3442 C10146 (R)-Salsolinol 2.13 180.1025 54456 C09642 3-Hydroxykynurenamine 1.67 181.0972 440736 C05636 5-Hydroxykynurenamine 2.42 181.0977 164719 C05638 Rilmenidine 1.87 181.1336 C11120 o-Tyrosine 3.36 182.0812 91482 Beta-Tyrosine 1.20 182.0817 440311|7012 C04368 4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline 3.26 182.0812 3016280 Meta-Tyrosine 1.75 182.0817 6950577 D-Tyrosine 1.64 182.0820 1153 C01536 2-Hepten-4-yn-1-amine, N,6,6-trimethyl-, (E)- Metabolite 4.53 182.1176 (R)-2-Nitro-p-mentha-1,5-diene 3.58 182.1181 131751912 Pesticide3_Fenuron_C9H12N2O_Urea, N,N-dimethyl-N'-phenyl- 2.90 182.1290 7560 3-(2,4-Dihydroxyphenyl)propanoic acid 2.42 183.0657 96384 Diisopropylphosphate 3.78 183.0781 74162 C03113 4-Pyridoxate 1.64 184.0610 6723|4104 C00847 4-Pyridoxic acid 1.53 184.0600 6723|4104 C00847 Normetanephrine 2.43 184.0974 1237 C05589 Methylnoradrenaline 2.90 184.0968 3917 C11768|C17925 (E)-10-Oxo-8-decenoic acid 3.84 185.1178 12431569 alpha-Campholonic acid 3.81 185.1172 57455196 Methyl citronellate 4.42 185.1542 61290 2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid 1.47 186.0761 114827 Pseudoecgonine 3.00 186.1130 443845 C12449 Tributylamine 4.72 186.2217 7622 Alanylproline 1.18 187.1077 83525 7-Ethyl-5,6-dihydro-1,4-dimethylazulene 3.13 187.1482 131751862 L-Tryptophan 2.40 188.0710 Abrine 2.28 188.0700 2-Keto-6-acetamidocaproate 1.20 188.0918 194080 C05548 GABA-C5:0 3.34 188.1280 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid 1.85 188.1281 92169 n-decanohydroxamic acid 2.42 188.1645 C12889 N8-Acetylspermidine 0.75 188.1763 123689|4273 C01029 3-(Octyloxy)propan-1-amine 4.01 188.2010 85192 Nalpha-Acetyl-L-lysine 1.12 189.1230 92907|583378 C12989 Gly Ile 2.05 189.1234 Glycylleucine 1.71 189.1234 92843 C02155 Congressane 9.51 189.1638 123154 Kynurenic acid 3.64 190.0490 3845|4854 C01717 methyl indole-3-acetic acid 4.11 190.0860 254166 Indole-3-methyl acetate 3.98 190.0860 74706 1-Carboxyethylvaline 1.06 190.1079 1-hydroxyhexanoylglycine 0.99 190.1074 87772907 Possible Lac-Val 1.49 190.1070 1,1-Dimethyl-4-phenylpiperazinium 2.51 191.1543 5310977 5-Hydroxyindole-3-acetic acid 2.90 192.0655 1826|7946 C05635 4-Methylethcathinone 8.35 192.1383 52988259 Match to DEET Diethyltoluamide) 9.93 192.1380 5,5-Dimethyl-2-phenylmorpholine 9.31 192.1383 97711 Pentedrone 2.26 192.1383 57501499 DEET Diethyltoluamide) 9.62 192.1380 DEET (Diethyltoluamide) 2.22 192.1380 DEET 10.62 192.1380 4284 C10935 N,N-Diethylbenzeneacetamide 0.46 192.1383 17076|13121 C10938 Methyl trans-p-methoxycinnamate 3.96 193.0865 641297 2-(2-Hydroxy-4-methylphenyl)-3-pentanone 3.43 193.1223 86079579 Ethyl 4-phenylbutanoate 2.98 193.1223 61452 Irisone 6.85 193.1590 beta-Lonone 9.39 193.1581 638014 C12287 Scopoletin 2.60 193.1700 5280460 C01752 4-(Butylamino)benzoic acid 4.97 194.1176 95946 (R)-N-Methylsalsolinol 2.77 194.1181 12989303 Salsoline 3.47 194.1171 442356|46695 C09640 butamben 2.95 194.1176 24433 C07875 2-(ethylamino)-4'-hydroxy-Propiophenone 1.68 194.1176 2-Isopropylphenyl methylcarbamate 2.17 194.1176 17517 C18418 Isoprocarb 14.26 194.1180 17517 C18418 4-Hexyloxyaniline 2.66 194.1539 38360 Isoferulic acid 3.18 195.0650 736186|12653 C10470 (1S,2S,6R,7R,9R)-6-methyl-10,12-dioxatricyclo[7.2.1.0<2,7>]dodec-4-en-8-one 5.86 195.1020 dodeca-4,7,10-trienoic acid 4.95 195.1380 123438332 dodeca-6,8,10-trienoic acid 4.38 195.1380 Dihydrojasmonic Acid 4.08 195.1370 107126|644120 (S)-p-Mentha-1,8-dien-10-yl acetate 6.06 195.1380 61781 (2S,4R)-p-Mentha-1(7),5-dien-2-ol acetate 3.98 195.1385 101413668 (±)-Myrtenyl acetate 2.82 195.1380 61262 N-(1-Adamantyl)urea 1.93 195.1492 64166 Glucosaminic acid 3.61 196.0964 73563 C03752 Methyltyrosinate 2.00 196.0968 70652 C03404 N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline 2.30 196.0968 157875 alpha-Methyl-m-tyrosine 1.77 196.0968 2110 C11820 2-Phenyl-1,3-propanediyl monocarbamate 1.88 196.0968 C16586 2,2'-[(4-Methylphenyl)imino]diethanol 3.99 196.1330 76497 d-Dethiobiotin 2.41 197.1280 445027|643 C01909 Dethiobiotin 1.32 197.1280 643|5017 N-Acetyl-L-histidine 0.78 198.0854 75619|273260|5906 C02997 Centperazine 1.33 198.1601 160000 Sebacic acid monomethyl ester 4.20 199.1330 (2S)-2-(4-Chloroanilino)propanoic acid 5.03 200.0473 2757760 P-Chlorophenylalanine 5.27 200.0473 2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one 1.93 200.0923 15847403 gamma-Glutamyl-beta-aminopropiononitrile 1.26 200.1030 440920 C06114 dodecanamide 6.30 200.2009 14256 C13831 N-Methyldodecylamine 4.81 200.2373 81746 dec-4-enedioic acid 3.33 201.1121 3017768 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid 2.00 202.1070 988 2,3-Dihydro-6-methyl-5-(5-methyl-2-furanyl)-1H-pyrrolizine 3.04 202.1232 86127314 GABA-C6:0 3.80 202.1440 N-(5-Methyl-3-oxohexyl)alanine 2.71 202.1443 85213140 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine 1.18 202.1800 104301 N,N-Dimethyldecylamine oxide 4.17 202.2170 62452 D-Glucose 0.82 203.0526 64689|5793 C00221 Sebacic acid 3.84 203.1278 5192|10475 C08277 Leu Ala 1.52 203.1390 Ala-Ile 2.36 203.1390 7408078 Leucyl-Alanine 2.06 203.1390 81721 2-Pentyl-3-phenyl-2-propenal 3.08 203.1436 1712058 C12288 N-Acetylmannosamine 0.82 204.0866 439281|11096158 C00645 N-acetyl-beta-D-galactosamine 1.11 204.0870 N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine 1.48 204.1244 92180|6776 CID:92180|418809 C04083 N-Lactoylleucine 2.13 204.1231 57329455 Serylvaline 1.28 205.1180 7020158 alpha-Humulene 0.12 205.1951 5281520 C09684 Methyl oxindole-3-acetate 3.60 206.0812 (3S,5S,5aR,8aR)-3,5,7-trimethyl-2,2a,3,4,5,5a,6,8a-octahydro-1H-pyrrolo[2,1,5-de]quinolizine 3.62 206.1903 Citropten 4.12 207.0650 2775 Cuelure 2.36 207.1016 19137 Ethyl trans-p-methoxycinnamate 2.99 207.1021 5281783 C10476 Dicyclohexylcarbodiimide 3.35 207.1856 10868 4-(2-Aminophenyl)-2,4-dioxobutanoic acid 2.43 208.0610 472 C01252 N-Acetyl-L-phenylalanine 3.18 208.0970 74839|2000 C03519 Methyl ferulate 4.21 209.0808 16830 Isoelemicin 3.20 209.1178 5318557 C16975 gamma-Asarone 3.07 209.1178 636750 C17821 2-Methyl-3-methoxy-4-phenylbutyric acid 2.85 209.1172 53705398 Aminocarb 1.55 209.1285 16247 C11071 (+)-Isopilocarpine 1.46 209.1285 4819 Nicotinoylcholine 1.86 209.1290 199845 Felbamate monocarboxylate 1.74 210.0761 C16591 Isoamyl 2-furonpropionate 4.65 211.1334 538506 6,11-dioxododecanoic acid 4.22 211.1330 (-)-Jasmonic acid 3.37 211.1329 5281166 C08491 7-Epijasmonic acid 3.04 211.1329 C16317 Sedanonic acid 2.81 211.1334 12367058 N-Acetyl-Dl-Glutamic Acid 0.91 212.0530 185 Melevodopa 1.70 212.0917 424631 Prolylproline 1.34 213.1234 11622593|263469 Pro Pro 2.46 213.1234 Dodecanedioic acid 4.48 213.1470 12736 C02678 (+)-cucurbic acid 2.90 213.1486 C08482 Kainic Acid 3.17 214.1070 3816 2-Amino-3,8-dimethyl-3H-imidazo[4,5-f]quinoxaline 1.97 214.1087 62275 C19255 N-(3-oxo-hexanoyl)-homoserine lactone 1.95 214.1074 C11839 Ethyl ecgonine 3.18 214.1438 14808811 2-pentyl-6-propylpiperidin-4-ol 7.32 214.2166 Tetradecylamine 5.25 214.2530 N,N-Dimethyldodecylamine 5.02 214.2529 8168 (E)-undec-2-enedioic acid 3.30 215.1278 15369586 undec-5-enedioic acid 4.00 215.1278 140637463 Val Pro 1.23 215.1390 Pro Val 1.55 215.1390 Valylproline 1.94 215.1396 9837272 Ethyl butylacetylaminopropionate 4.00 216.1594 104150 C18830 D-Pinitol 0.82 217.0683 230881 C03844 lycoperodine I 2.51 217.0972 675102 (2R)-2-[(2R,5S)-5-[(2S)-2-hydroxybutyl]oxolan-2-yl]propanoic acid 4.21 217.1434 11053074 Val-val 2.45 217.1550 107475 Lys-C5:0 minus a CH2 1.40 217.1550 Lys-C4:0 1.70 217.1550 Furanodiene 5.72 217.1592 636458 C16959 (R)-ar-Turmerone 2.83 217.1587 558221 1,3,5,11-Bisabolatetraen-10-one 2.84 217.1592 71413571 cis-7,10,13,16-Docosatetraenoic acid 9.26 217.1950 Propionylcarnitine 1.59 218.1390 188824|107738 C03017 (1R,4S)-1-methyl-4-((E)-pent-2-en-4-yn-1-yl)octahydro-2H-quinolizine 3.68 218.1903 Threoninyl-Valine 1.37 219.1339 416721 Threonylvaline 1.37 219.1345 7020901 Ser Leu 1.88 219.1340 Ser-Leu 2.13 219.1340 7015694 5-hydroxycalamenene 3.50 219.1744 442519 C09938 albaflavenone 4.12 219.1744 C17954 trans-Zeatin 1.96 220.1190 449093|15419|3661|3661 CID:449093 C00371 (5R,8R)-5-((E)-but-2-en-1-yl)-8-propyl-1,2,3,5,8,8a-hexahydroindolizine 4.04 220.2060 5-Hydroxy-L-tryptophan 1.29 221.0926 144|439280 C00643 NCGC00381404-01_C14H22O3_2-Naphthalenecarboxylic acid, 3,4,4a,5,6,7,8,8a-octahydro-3-hydroxy-5,5,8a-trimethyl- 5.26 221.1530 14241024 (Z)-6-Tetradecene-1,3-diyne-5,8-diol 4.98 221.1536 129662470 2-Phenylethyl hexanoate 3.04 221.1536 61384 3,7-dimethyl-6-octenyl acetate 0.67 221.1500 9017|6708682 C12298 ethyl (2E)-3-(3-nitrophenyl)prop-2-enoate 2.73 222.0760 beta-N-Acetylglucosamine 1.05 222.0980 24139 C03878 Hydrocotarnine 2.14 222.1125 3646 C13534 2,4,6-Triethyl-1,3,5-trithiane 1.10 223.0649 12487714 8-hydroxy-6,7-dimethoxychromen-2-one 1.53 223.0630 3083616 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane 14.53 223.0644 13233 Phantasmidine 14.13 223.0633 Gly-Phe 2.23 223.1080 92953 tetradeca-2,4,6-trienoic acid 3.18 223.1693 54551733 tetradeca-4,7,10-trienoic acid 2.90 223.1693 Salsolinol 1-carboxylate 1.98 224.0923 7055179 SC-514 3.84 225.0151 Sinapic acid 2.62 225.0739 637775|10743 C00482 NCGC00380966-01_C12H16O4_6H-2-Benzopyran-6-one, 1,7,8,8a-tetrahydro-7,8-dihydroxy-3,5,7-trimethyl-, (7S,8S,8aS)- 2.96 225.1120 75528885 Enallylpropymal 1.23 225.1234 95636 Phenylpropionylglycine 1.72 225.1234 152323 Atenolol-desisopropyl 1.75 225.1234 14211540 3-isobutyl-6-(1-hydroxy-2-methylpropyl)-2(1H)-pyrazinone 1.90 225.1600 Carnosine 3.74 226.1066 439224|3676 C00386 Hydroxy Tyrosol -Acetate 2.38 226.1074 21975875 N-Benzyladenine 2.01 226.1087 62389 C11263 (7R,8R,E)-8-methyl-6-(2-methylpropylidene)octahydroindolizine-7,8-diol 4.29 226.1802 Porphobilinogen 2.03 227.1032 1021 C00931 NCGC00385243-01_C12H18O4_{(1R,2R)-2-[(2Z)-5-Hydroxy-2-penten-1-yl]-3-oxocyclopentyl}acetic acid 2.94 227.1278 5497122 cyclo(L-Leu-L-4-hydroxy-Pro) 1.21 227.1390 5-hydroxytrideca-7,9-dienoic acid 4.99 227.1642 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 1.99 228.0508 C05655 Cytosine deoxyribonucleoside 1.16 228.0979 637 5.6-dimethoxy-3-methyl-2- hydroxypropylpyridin-4-ol 3.71 228.1230 Halaminol A 9.13 228.2322 n-Pentadecylamine 5.38 228.2686 17386 dodec-4-enedioic acid 3.46 229.1434 73446791 9-methoxycarbonyldec-9-enoic acid 4.15 229.1430 23757109 Ile Pro 2.39 229.1547 1-L-Leucyl-L-Proline 2.14 229.1547 Carylophyllene Oxide 1.18 229.1560 14350 C16908 Sumaresinolic acid 6.10 229.1960 5-Phosphoribosylamine 2.53 230.0424 439905 C03090 N1,N8-Diacetylspermidine 1.29 230.1869 389613 Xestoaminol C 4.60 230.2479 14756407 (1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid 2.57 231.1130 73530 Valylhydroxyproline 1.84 231.1345 10242944 Isoleucyl-Valine 2.79 231.1709 435949 Valylisoleucine 2.19 231.1710 7010531 Quinamide Isopropylidene 1.14 232.1180 Suberylglycine 1.93 232.1180 6453952 Isovalerylglutamic acid 0.87 232.1180 133383 Indeloxazine 5.23 232.1332 C10918 Butyryl carnitine (isomer of 920) 2.18 232.1553 10177002 Thr Leu 2.34 233.1496 Isoleucyl-Threonine 1.37 233.1490 18218220 Thr-Leu 1.95 233.1490 7021827|7021828 Costunolide 3.36 233.1540 5367559|5458201|5281437 C09382 Isoalantolactone 2.72 233.1540 605266|73285 C09484 1-Isothiocyanato-8-(methylsulfinyl)-octane 1.02 234.0986 119 C00334 Hirsutin 1.07 234.0986 9794659 4-(3-Pyridin-2-yl-[1,2,4]oxadiazol-5-yl)-butyric acid 2.19 234.0873 2806704 4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid 2.61 234.1336 2527 Thalictroidine 3.48 234.1489 10489834 Metolachlor morpholinone 3.05 234.1490 179957 4-(quinuclidin-2-ylmethyl)benzene-1,2-diol 2.74 234.1490 (5R,8R)-5-((E)-hepta-4,6-dien-1-yl)-8-methyloctahydroindolizine 4.24 234.2217 5-Methoxytryptophan 3.07 235.1083 151018 NCGC00169889-02_C15H24O3_2-[(2R,4aR,8R,8aR)-8-Hydroxy-4a,8-dimethyldecahydro-2-naphthalenyl]acrylic acid 4.22 235.1690 11876195 Sugeonol 4.73 235.1693 12443125 C17504 Aspergillusenes A 6.77 235.1700 Zerumbone oxide 4.20 235.1693 5463724 Curcumanolide A 2.89 235.1698 14191393 Phe-C4:0 3.87 236.1280 N-Acetyl-5-methoxykynuramine 2.09 237.1239 390658 Dropropizine 2.53 237.1598 3169 (2E,6E)-1-Hydroxy-2,6,10-farnesatrien-9-one 3.64 237.1855 101648402 5-hydroxyculmorin 3.36 237.1844 122706895 cis-9-Hexadecenoic acid 6.39 237.2220 445638|4668 C08362 Biopterin 2.10 238.0935 445040|444475 C06313 Salsoline-1-carboxylate 2.29 238.1074 6999659 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid 1.44 238.1074 3160572 Atractylon 1.29 239.1400 5321065 Pentaethylene glycol 2.16 239.1489 62551 3-hydroxytetradeca-6,8,10-trienoic acid 3.51 239.1642 3-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid 3.11 239.1642 14241024 3-hydroxytetradeca-5,8,11-trienoic acid 4.89 239.1642 54151332 Methyldopate 2.59 240.1231 111128 N,N-dimethyl-proline-proline betaine 1.24 241.1550 3,3',5,5'-Tetramethylbenzidine 3.34 241.1700 41206 Cropropamide 2.93 241.1911 19064 1-Hexadecylamine 5.49 242.2842 8926 Hexadecylamine 5.94 242.2842 8926 Lumichrome 3.39 243.0880 506|4864|5326566 C01727 (+/-)-Equol 4.35 243.1016 Acadesine 1.17 243.1350 17513 VitB12 1.85 243.1350 PyroglutamylIsoleucine (isomer of 1005) 2.56 243.1344 Hydroxyamobarbital 0.85 243.1340 121454 12(13)-Epoxy-9Z-octadecenoic acid 5.17 243.2100 N-acetyl-D-galactosamine 0.91 244.0792 35717 Biotin 2.71 245.0954 171548|253|3420 C00120 Glu Pro 1.19 245.1132 Glutamylproline 1.18 245.1132 11218768 Isoleucylhydroxyproline 1.78 245.1501 61158802 6E,8E,12E,14E-Hexadecatetraen-10-ynoic acid 4.64 245.1536 Ethyl N2-acetyl-L-argininate 1.23 245.1608 91795 N-(6-aminohexanoyl)-6-aminohexanoic acid 2.54 245.1860 C01255 1,9-Heptadecadiene-4,6-diyn-3-ol, (3R,9Z)- 9.65 245.1900 3322 Farnesylacetone 6.96 245.2266 1711944 Conjugated Linoleic Acid (10E,12Z) 8.55 245.2260 Asparaginylhydroxyproline 0.87 246.1084 61157688 Glycerol 1,2-dimethacrylate 1.20 246.1336 9942690 3-Oxobutanoylcarnitine 1.31 246.1341 12879829 Asn Leu 1.95 246.1449 Pivaloylcarnitine 2.48 246.1705 126894 Mephobarbital 2.56 247.1077 C07829 N-acetyl-tryptophan 3.31 247.1077 2002|700653 Isoleucyl-Aspartate 1.29 247.1289 14304554 gamma-Glutamylvaline 1.89 247.1289 7015683 NVE_247.1330_17.3 8.45 247.1330 14227015 5-Hydroxy-2-(1-hydroxy-5-methyl-4-hexenyl)benzofuran 3.95 247.1329 10610429 Lenticin 2.64 247.1441 442106 C09213 5(Z),8(Z),11(Z)-Eicosatrienoic acid methyl ester 7.56 247.2420 Linamarin 1.25 248.1134 11128 C01594 1-Isothiocyanato-9-(methylsulfinyl)-nonane 2.07 248.1142 119 C00334 12-Cytisineacetamide 2.16 248.1394 7-Oxomeptazinol 2.66 248.1645 Fludioxonil 0.73 249.0470 86398 C18462 cyclic 3-Hydroxymelatonin 2.65 249.1234 85950298 NCGC00385923-01_C15H22O4_2-[(1E,3E)-1,3-Hexadien-1-yl]-5-(3-hydroxy-2-methoxypropyl)-2-methyl-3(2H)-furanone 3.09 249.1485 75411996 4-[3]-ladderane-butanoic acid 4.40 249.1849 (4E,7E,10E,13E)-Hexadeca-4,7,10,13-tetraenoic acid 4.47 249.1849 71358585 Octyl phenylacetate 6.94 249.1849 61050 1-Deoxy-1-morpholino-D-fructose 0.82 250.1285 220877 N-Demethyltramadol 2.78 250.1807 198555 5-Butyl-4-hydroxy-3-methyl-6-(3-methyl-2-buten-1-yl)-2(1H)-pyridinone 2.97 250.1802 (2S,3S,7S,10S)-3,7,10-trimethyldodecahydrocyclopenta[b]quinolizine-2-carbaldehyde 4.33 250.2166 Piperdial 3.52 251.1647 3508640 C09711 3-[4-Methyl-1-(2-Methylpropanoyl)-3-Oxocyclohexyl]Butanoic Acid 5.86 251.1640 15558301 8-hydroxy-11-(hydroxymethyl)-1,5,11-trimethyltricyclo[6.2.1.02,?]undec-2-en-9-one 3.07 251.1642 57509414 Rivastigmine tartrate (Exelon) 2.63 251.1750 6918078 Lidocaine-N-Oxide 2.43 251.1754 3036923 N-(1-Deoxy-1-fructosyl)alanine 0.81 252.1083 101039147 5'-Deoxyadenosine 1.72 252.1085 439182|7603 C05198 2'-deoxyadenosine 1.32 252.1090 13730|636 C00559 Ac-Tyr-OEt 2.05 252.1231 13289 C01657 Tyr-C4:0 2.99 252.1230 3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolyl)propan-1-ol 2.35 252.1590 2'-Deoxyinosine 1.50 253.0931 65058 C05512 Ser Phe 2.16 253.1183 tetradeca-3,5,7-trienedioic acid 3.28 253.1434 Walleminone 3.10 253.1793 15431312 NCGC00380930-01_C15H26O4_1H-Indene-4-carboxylic acid, octahydro-3a-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl- 2.77 253.1798 60208863 (10Z,12E)-hexadeca-10,12-dienoic acid 4.52 253.2162 5312420 8-Heptadecenal 7.89 253.2531 14543489 N-(2-(1-naphthalenyl)ethyl)cyclobutanecarboxamide 3.66 254.1539 127856 Tolpropamine 4.07 254.1903 72141 1-Dodecyl-2-pyrrolidinone 4.78 254.2480 62459 Daidzein 3.81 255.0652 5281708 C10208 cis-7-Hexadecenoic Acid 6.40 255.2319 5318393 16-Hydroxyhexadecanoic acid 6.78 255.2320 10466 C18218 Palmitoleic acid 6.55 255.2319 445638|4668 C08362 N-Methylschinifoline 2.68 256.1332 101652163 N-decanoyl-L-Homoserine lactone 2.45 256.1907 Pimibendan 10.31 256.2630 amyl amine-C11:0 5.52 256.2630 Palmitamide 8.86 256.2640 69421 N-Methyldioctylamine 6.25 256.2999 78202 Nicotinic acid ribonucleoside 3.11 257.0894 161234 C05841 3-Methylcytidine 1.24 258.1084 14237477 2-Hexenoylcarnitine 2.15 258.1705 53481638 N-Lauroylglycine 2.84 258.2064 346152 Lauric isopropanolamide 6.82 258.2430 9903249 N,N-Dimethyltetradecylamine-N-oxide 5.30 258.2790 18739 Idrapril 1.44 259.1288 21896713 (2S,2'S)-Pyrosaccharopine 1.36 259.1294 131752421 1-methyl-4-(6-methylhept-5-en-2-yl)-2,3-dioxabicyclo[2.2.2]oct-5-ene 2.00 259.1670 Glucosamine-1P 0.88 260.0530 9965052 Gly Pro Ser 1.18 260.1241 4-Methylpentanoylcarnitine 3.04 260.1862 Lysylisoleucine 1.29 260.1970 7010499 1-(hydroxyamino)pentadecan-2-ol 4.65 260.2580 Pesticide3_Pirimicarb_C11H18N4O2_2-(Dimethylamino)-5,6-dimethyl-4-pyrimidinyl dimethylcarbamate 2.13 261.1322 31645 C11079 gamma-Glutamylisoleucine 1.25 261.1450 22885096 Leu-Glu 1.50 261.1440 Glu Leu 2.09 261.1445 Cyclo(Leu-Phe) 3.77 261.1598 7076347 C20519 5-(1-oxopropan-2-yl)isolongifol-5-ene 5.43 261.2213 Gonal 6.56 261.2213 4,5-(methanoxyethano)isolongifol-4-ene 7.76 261.2213 3-ethyl-4-hydroxy-5,7-dimethylhydroquinolin-2-one 3.80 262.1080 Imazapyr 2.46 262.1186 54738 C18864 Lotaustralin 1.19 262.1291 4626626|23638286 C08334 (+)-Marmasmic acid 3.58 263.1278 C09701 Phenylalanylproline 2.50 263.1390 7020641 Farnesyl acetone 8.47 263.2370 2-(5,8-Tetradecadienyl)cyclobutanone 8.97 263.2375 101929256 6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol 3.25 264.1958 122167 (2S,6R,7S,8S)-2-allyl-7-(but-3-en-1-yl)-1-azaspiro[5.5]undecan-8-ol 4.52 264.2322 Thiamine cation 0.77 265.1120 Seritranolides C 3.53 265.1440 N-Valylphenylalanine 2.50 265.1547 144746 9-Octadecenamide, (Z)- 7.68 265.2520 Anisomycin 2.91 266.1387 2199 C11281 (3aS,5R,5aS,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione 2.51 266.1750 11043090 N-(4-Aminobenzoyl)-L-glutamic acid 1.93 267.0970 65138 5'-Amino-5'-deoxyadenosine 2.84 267.1200 266234 Phenylalanylthreonine 1.82 267.1340 18218233 Enterodiol 3.74 267.1370 115089|123725 C18166 NCGC00380735-01_C15H22O4_Naphtho[2,3-b]furan-2(4H)-one, 4a,5,6,7,8,8a,9,9a-octahydro-9,9a-dihydroxy-3,4a,5-trimethyl-, (4aR,5S)- 3.28 267.1590 45359861 Panaxynol 2.13 267.1700 5353620|3322 C17447 Tributyl Phosphate 2.22 267.1720 C14439 Tetranor 12-HETE 4.39 267.1955 15730832 Adenosine 1.25 268.1050 2-Deoxyguanosine 1.58 268.1040 187790|3624|638 C00330 4-Piperidinemethanol, a,a-diphenyl- 3.91 268.1696 Cimetidine sulfoxide 4.10 269.1179 62949 Prostaglandin lactone-diol 3.00 269.1753 [4]-Gingerdiol 2.76 269.1747 5318276 11-hydroxyhexadeca-6,12-dienoic acid 4.72 269.2111 Nefopam N-oxide 2.95 270.1489 Capsiamide 9.83 270.2797 47346 C17515 1-Octadecanamine 6.81 270.3161 15793 Genistein 4.22 271.0601 5280961|5280378 C06563|C00858 Demethyltexasin 3.46 271.0610 5284649 C14314 2-[3-Carboxy-3-(methylammonio)propyl]-L-histidine 1.21 271.1401 C04692 3-Oxohexadecanoic acid 6.85 271.2273 5282997 (8Z)-10-hydroxyhexadec-8-enoic acid 4.52 271.2268 (R)-Higenamine 2.33 272.1287 114840 C06346 (±)-Tembamide 4.95 272.1281 177583 Pro Gly Val 1.88 272.1605 Hept-3-enoylcarnitine 2.59 272.1862 C16 Sphingosine 4.71 272.2584 PRI_273.1234_9.3 3.22 273.1230 NCGC00091907-03_C15H22O3_(2E)-3-[(1R,4S,7R,7aR)-1-Hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylacrylic acid 0.76 273.1461 6537505|6439586 Norambreinolide 2.49 273.1800 61129 L-Thyronine 2.82 274.1079 5461103 Heptanoylcarnitine 2.12 274.2018 53481699 sphingosin C16 (Artifact)-emf 4.73 274.2740 IAA-Val 2.90 275.1400 446641 NCGC00386020-01_C18H28O3_8-{(1S,5R)-4-Oxo-5-[(2Z)-2-penten-1-yl]-2-cyclopenten-1-yl}octanoic acid 4.18 275.2006 14037063 9-OxoOTrE 5.16 275.2000 1-Phenyl-1,3-dodecanedione 5.27 275.2011 10039032 NCGC00385795-01_C18H28O3_2H-Pyran-2-one, tetrahydro-4-hydroxy-6-[2-(1,2,4a,5,6,7,8,8a-octahydro-2-methyl-1-naphthalenyl)ethyl]- 4.50 275.2006 45359535 Flufenacet ESA 2.31 276.0700 16212225 Glutaryl-carnitine; AIF; CE00; CorrDec 1.81 276.1442 53481622 N-Fructosyl isoleucine 1.42 276.1445 Taglutimida 2.32 277.1183 26516 9,12-Octadecadiynoic Acid 4.99 277.2150 1931 12-Oxodihydrophytodienoic acid 5.19 277.2160 Octadeca-6,9,12,15-tetraenoic acid 5.84 277.2162 163841 13(S)-HOTrE 6.32 277.2160 16061072 C16316 17beta-hydroxy-5beta-estran-3-one 6.67 277.2168 Stearidonic acid 7.86 277.2150 5312508 C16300 9(S)-HOTrE 7.01 277.2160 13917187|6439873 C16326 4,8,12,15-Octadecatetraenoic acid 5.79 277.2168 131751278 2-Ethylhexyl 4-(dimethylamino)benzoate 3.57 278.2110 30541 (2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol 3.49 278.2115 3682 Terbucarb 3.26 278.2110 15967 Tyr-Pro 1.97 279.1340 Monooctyl phthalate 9.28 279.1591 79362 Dibutyl phthalate 8.80 279.1590 Mono-ethylhexylphthalate 9.83 279.1591 20393 C03343 Mono(1-ethylhexyl) phthalate 3.45 279.1591 90900 Leucylphenylalanine 3.13 279.1720 6992309 Ile Phe 2.76 279.1704 estrane-3alpha,17alpha-diol 4.66 279.2319 C15201 Calendic acid 4.44 279.2324 5282818 12,13-EpOME 7.21 279.2310 5356421 C14826 9R,10S-EpOME 6.67 279.2310 5316080|6246154 C14825 Fructosylvaline 1.13 280.1391 59121301 N-(1-Deoxy-1-fructosyl)valine 0.81 280.1396 131752247 Glyceryl 5-hydroxydecanoate 1.86 280.2118 5463954 Asparenyol 3.29 281.1173 131753100 4-(1,3-Dihydroxy-4,4,5,5-tetramethyl-imidazolidin-2-yl)benzoic acid 2.27 281.1496 19374994 9(Z),11(E)-Conjugated Linoleic Acid 6.67 281.2481 5280644 C04056 Malvalic acid 6.25 281.2475 10416 C08321 Mangiferic acid 5.17 281.2481 6439027 8,12-octadecadienoic acid 5.47 281.2475 122193 trans-11,cis-15-Octadecadienoic acid 9.06 281.2475 Linoelaidic acid 8.45 281.2481 5282457 Octadecadienoate 7.86 281.2481 5312457 9(E),11(E)-Conjugated Linoleic Acid 7.00 281.2475 Cytidine 0.83 282.0490 6175|3758 C00475 1-Methyladenosine 1.83 282.1200 27476|260623|5506 C02494 Laurocapram 8.88 282.2791 42981 Oleamide 5.73 282.2792 5283387|1930|5353370 C19670 Hexaethylene glycol 2.26 283.1750 Palmitoleic Acid ethyl ester 7.64 283.2632 Crotonoside 1.45 284.0990 65085 Octadecanamide 9.96 284.2940 31292 C13846 C18(Plasm)-18:1 PC 11.18 284.2940 23267165 Cetrimonium 6.90 284.3312 5974 Glycitein 3.85 285.0770 5317750 C14536 Xanthosine 1.67 285.0820 64959|1189 C01762 Oseltamivir acid 2.41 285.1809 449381 Koninginin A 4.37 285.2060 10934979 Gly Pro Ile 2.33 286.1762 Myristoylglycine 7.03 286.2382 72348 Spisulosine 5.89 286.3105 21888542 N1,N12-Diacetylspermine 0.77 287.2447 132680 C03413 Methyl 16-hydroxyhexadecanoate 8.06 287.2581 Val Val Ala 1.87 288.1918 Heptadecasphinganine 5.20 288.2891 3247037 2-heptylhexanedioic acid 0.74 289.1390 NCGC00385885-01_C15H22O4_(3aS,4S,7aR)-4-Hydroxy-5-[(2S)-5-hydroxy-2-pentanyl]-6-methyl-3-methylene-3a,4,7,7a-tetrahydro-1-benzofuran-2(3H)-one 0.71 289.1410 25018670 N-(3-Indolylacetyl)-L-isoleucine 3.18 289.1547 3321899|841897 CID:644226 Indole-3-acetyl-L-isoleucine 3.25 289.1550 3321899 4-hydroxyestradiol 5.31 289.1804 5282360 C14209 Opthalmic acid 1.13 290.1356 7018721 C21016 h_92_oxabolone 4.93 291.1950 (9Z,11E,13E,15Z)-4-Oxo-9,11,13,15-octadecatetraenoic acid 3.45 291.1960 131751133 Cis-11-Eicosenoic acid 7.91 291.2680 5282768 C16526 NAE 16:4 3.59 292.2271 Exaprolol 3.82 292.2271 65485 Phenyl glucuronide 0.82 293.0631 87235 Cannabinol 2.34 293.1906 2543 C07580 cis-12-Oxophytodienoic acid 4.31 293.2111 Colnelenic acid 4.78 293.2112 C16320 13-HOTrE 6.10 293.2120 10469728|16061072 Panaquinquecol 1 5.93 293.2112 5320688 13-epi-12-oxo Phytodienoic Acid 3.59 293.2112 alpha-licanic acid 5.97 293.2112 5281118 C08319 9(S)-HpOTrE 3.82 293.2110 6450029 C16321 Methyl [6]-paradol 6.25 293.2111 85807832 Glucuronic_acid,_8CI,_9CI_6-Aminohexyl_glycoside 1.34 294.1540 Lys Phe 1.95 294.1813 methionine glutamate 3.50 295.0958 (6E)-2,6,10-trimethyldodeca-6,11-diene-2,3,10-triol 2.12 295.1670 Tyr Leu 2.36 295.1653 3-Oxo-2-(2-entenyl)cyclopentaneoctanoic acid 4.85 295.2268 C04780 9-Oxoode 5.04 295.2273 9839084 C14766 13-OxoODE 5.61 295.2270 6446027 C14765 (9S,13S)-10,11-dihydro-12-oxo-15-phytoenoic acid 6.06 295.2268 C04780 9,12-Octadecadienoic acid (Z,Z)-, methyl ester 8.43 295.2640 5284421 1,2-Dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline 3.76 296.1645 3108374 (4E,8E,10E-d18:3)sphingosine 7.36 296.2584 amyl amine-C14:1 9.42 296.2950 4-(2,5-Diethoxy-4-nitrophenyl)morpholine 1.96 297.1445 66571 Batelapine 2.47 297.1822 60717 (12Z,15Z)-10-hydroxyoctadeca-12,15-dienoic acid 4.83 297.2424 88320085 13-HODE 6.31 297.2430 6443013|5282947|5282948 C14762 8S-HODE 4.63 297.2424 16061037 C08318 (9Z,12Z)-6-hydroxyoctadeca-9,12-dienoic acid 5.64 297.2424 5312774 (11E,13Z)-10-hydroxyoctadeca-11,13-dienoic acid 7.30 297.2424 Dimorphecolic acid 5.78 297.2430 5282945|5312830 C14767 cis-12-Octadecenoic Acid methyl ester 9.24 297.2788 12963317 (2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol 2.23 298.0970 149 Phenethylamine glucuronide 1.91 298.1291 191195 C03033 Ibuprofen piconol 3.68 298.1802 3673 (4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol 5.12 298.2741 6449795 amyl amine-C14:0 10.41 298.3100 Tridemorph 11.05 298.3105 32518 C11285 N,N-Dimethyloctadecylamine 5.90 298.3468 15365 Mefenacet 2.96 299.0849 91716 C14525 Apigenin 7,4'-dimethyl ether 3.57 299.0914 5281601 C10019 7,4'-Dimethoxy-6-C-methylflavanone 4.30 299.1278 Enterolactone 3.31 299.1280 114739|123917|10685477 C18165 Pregnenolone 4.92 299.2370 8955 C01953 2R-hydroxy-oleic acid 6.14 299.2581 (12E)-9-hydroxyoctadec-12-enoic acid 5.13 299.2581 5312771 3S,7,11-Trimethyl-6,10-dodecadienoic acid 6.79 299.2581 5-keto stearic acid 7.96 299.2586 85548 3-ketosphinganine 5.82 300.2897 439853 C02934 L-threo-Sphingosine C-18 5.46 300.2897 1104 Palmitoylethanolamide 8.37 300.2896 4671 C16512 N-(4-Amino-2,5-diethoxyphenyl)benzamide 2.89 301.1547 18-fluoro-9Z-octadecenoic acid 7.41 301.2538 Trachelanthamine oxide 1.89 302.1962 20105825 Gly Leu Leu 2.87 302.2075 (2R,3R)-2-Aminooctadecane-1,3-diol 5.59 302.3050 3126 Cer(d18:0/0:0) 5.12 302.3060 NCGC00381408-02_C16H24O4_4-Hydroxy-1-methoxy-6,6,9a-trimethyl-4,5,5a,6,7,8,9,9a-octahydronaphtho[1,2-c]furan-3(1H)-one 0.79 303.1567 45783042 15(S)-HETE 7.03 303.2310 5280724 C04742 15-HETE 6.64 303.2310 5280724|9966861 C04742 8-HETE 6.55 303.2310 5283154|11976122 C14776 Glycerol 1-myristate 7.70 303.2530 79050 Val Trp 2.67 304.1650 168182 Benzalkonium chloride (C12) 5.53 304.3010 8754 Benzalkonium 6.50 304.2999 24832093 RisedondrateNa 2.35 305.1570 3-Polyprenyl-4-hydroxy-5-methoxybenzoate 4.53 305.1747 46173941 C17559 15(S)-Hydroxyeicosatrienoic acid 8.95 305.2460 5283145 Ser Ser Ile 2.11 306.1660 LDGTS 4:0 2.46 306.1911 C18169 (+)-Samandarine 4.07 306.2428 (7R,8R,E)-6-((R,4E,6E)-2,5-dimethylocta-4,6-dien-1-ylidene)-8-methyloctahydroindolizine-7,8-diol 3.63 306.2428 5-(hydroxyimino)-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadecan-14-o l 3.84 306.2430 5(Z),11(Z),14(Z)-Eicosatrienoic acid 9.78 307.2632 131751125 9(Z),11(E),13(E)-Octadecatrienoic Acid ethyl ester 9.46 307.2632 M 344 2.32 308.1969 Dihydrocapsaicin 3.71 308.2221 107982 C16952 (2R)-2-Amino-6-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]hexanoic acid 0.64 309.1656 123708 (2R)-2-[[(2S,3R)-3-Amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid 2.47 309.1809 3238|3996 Diplodiatoxin 3.96 309.2061 12309246 Corchorifatty acid A 3.69 309.2066 9883083 (6E,8E,10S,12Z)-10-Hydroxy-3-oxooctadecatrienoic acid 3.14 309.2066 134819278 5-Butyl-3,4-dimethyl-2-furannonanoic acid 7.86 309.2430 131819629 3h-Sialic acid 1.00 310.1133 906 Pro Pro Pro 1.69 310.1762 Oleoyl Ethyl Amide 10.18 310.3105 Delgocitinib 2.40 311.1615 50913622 Octadeca-2,4-dienedioic acid 4.44 311.2217 54552159 6-Methylgingediol 4.68 311.2217 5319663 12(13)Ep-9-KODE 5.13 311.2217 5283007 trans-EKODE-(E)-Ib 4.28 311.2217 53394018|5283007 (11S,12S,13S)-Epoxy-hydroxyoctadeca-cis-9-cis-15-dien-1-oic acid 5.82 311.2217 10957878 7S,8S-DiHOTrE 5.90 311.2217 16061036 C07357 9-Oxo-11-(3-pentyloxiran-2-yl)undec-10-enoic acid 6.20 311.2217 53394018 (E)-4-[(1R,2S,3S,4R,8aS)-2,3,4-trihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one 3.90 311.2217 methyl (2E,4E,8E)-7,13-dihydroxy-4,8,12-trimethyltetradeca-2,4,8-trienoate 3.72 311.2217 56773932 Avocadene Acetate 6.56 311.2570 3624980 1,4-dihydroxyheptadec-16-en-2-yl acetate 6.76 311.2581 45360032 2,4-Dodecadienoic acid, 11-methoxy-3,7,11-trimethyl-, 1-methylethyl ester, (2Z,4E,7S)- 11.19 311.2581 38532 amyl amine-C15:0 6.02 312.3260 (4-formyl-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl)methyl acetate 3.92 313.1071 23757119 8-Desmethyleucalyptin 3.37 313.1071 2,4,6-Tris(2-pyridyl)-s-triazine 2.87 313.1196 77258 Tibolone 3.59 313.2162 5470|444008 (9E)-octadec-9-enedioic acid 4.36 313.2373 9543675 12,13-DiHODE 4.88 313.2379 16061067 10-hydroperoxy-8E,12Z-octadecadienoic acid 5.33 313.2374 C19937 gamma- 9,10-DiHODE 6.41 313.2373 2,4-dihydroxyheptadecyl acetate 6.33 313.2730 6710731 2,3-dihydroxypropyl hexadecanoate 9.02 313.2730 3-Palmitoyl-sn-glycerol 12.59 313.2730 14900 MG(0:0/16:0/0:0) 8.81 313.2743 123409 C13856 Tyramine glucuronide 1.38 314.1234 193088 C03033 Heptadecanoyl Ethanolamide 8.93 314.3054 14455158 6,3',4'-Trimethoxyflavanone 6.55 314.3412 2922801 7,2'-Dihydroxy-5,8-dimethyl-4',5'-methylenedioxyflavan 3.80 315.1227 E-64c 1.71 315.1915 12,13-DiHOME 4.64 315.2535 10236635|25320870 C14829 9,10-DiHOME 4.59 315.2535 9966640|25320862 C14828 8-hydroxy-8-(3-octyloxiran-2-yl)octanoic acid 5.29 315.2530 53851542 1-ethyl-4-(4-methylpiperidyl)-3-nitrohydroquinolin-2-one 3.59 316.1660 6-Hydroxynon-6-enoylcarnitine 2.33 316.2124 6-Hydroxynon-4-enoylcarnitine 2.32 316.2124 Ala Leu Leu 2.77 316.2231 Dehydrophytosphingosine 5.05 316.2852 14757419 7-Hydroxy-2',4',5'-trimethoxyisoflavan 2.65 317.1384 14394138 9,10-Dihydroxystearic acid 5.12 317.2686 C19622 2,3-dihydroxypropyl 13-methyltetradecanoate 8.18 317.2680 10852911 Dihydroxystearic acid 8.41 317.2686 Chimyl alcohol 9.83 317.3051 C13859 Ile-Trp 2.91 318.1810 Ile Val Ser 1.93 318.2024 2-benzyl-1-methyl-5-nonylpyrrolidin-3-ol 4.31 318.2790 3081195 4-hydroxysphinganine 5.18 318.3003 248575 Phytosphingosine (not validated, isomer of 1697) 4.60 318.3000 248575 Erianin 0.75 319.1500 methyl 2-[4-ethenyl-2,6-dihydroxy-3-(3-hydroxyprop-1-en-2-yl)-4-methylcyclohexyl]prop-2-enoate 2.31 319.1516 45783164 Ubiquinone (Q2) 5.03 319.1909 5280346 C00399 9-Stearolic acid 2.55 319.2034 68167 TOP9 Psoriasis feature - Unknown FeatureID=656 7.22 319.2240 fuzhuanin A 0.93 321.0590 71813433 (±)8,9-DHET 7.89 321.2410 5283144 C14773 19(R)-HETE 6.47 321.2424 C14749 4-methyl-3'-(4-methyl-5-oxooxolan-2-yl)-octahydrospiro[oxolane-2,9'-pyrrolo[1,2-a]azepin]-5-one 2.77 322.2010 Dehydroabietamide 2.29 322.2141 Alpha-Linolenoyl ethanolamide 7.06 322.2740 5283449 C13828 2-[6-(diethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol 3.03 323.1594 3300105 1-(3,5-dihydroxyphenyl)-12-hydroxytridecan-2-one 5.62 323.2210 24039338 (1R,4aS,5R,8aS)-5-(5-hydroxy-3-methylpentyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid 4.42 323.2581 23955908 8-HETrE 6.79 323.2581 35025143 Jasmonoyl-S-Isoleucine 3.40 324.2170 Linoleoyl Ethanolamide 7.96 324.2900 5283446 Dihydroxycarteolol M1 2.64 325.1758 Dihydroxycarteolol M2 2.65 325.1758 (2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid 4.35 325.2010 10405119 (11Z)-8,18-propano-retinal 5.66 325.2526 Urothion 2.19 326.0376 86845 NCGC00347573-02_C18H25NO3_2-Heptenamide, 7-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-, (2E)- 2.52 326.1730 5372065 2-Aminoethyl oleate 8.70 326.3054 91527 N-Oleoylethanolamine 8.87 326.3050 5283454 C20792 amyl amine-C16:0 10.71 326.3420 2,3-dinor-PGE1 3.72 327.2166 (Z)-5-[(2R,3S,4S)-4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid 3.51 327.2166 (.+/-.)-8-Hydroxy-4Z,6E,10Z,13Z,16Z,19Z-docosahexaenoic acid 4.50 327.2310 11976798 medrysone 4.07 327.2320 4043 Avocadyne Acetate 5.94 327.2530 3952079 Roccellaric acid 7.90 327.2540 Neodihydroprotolichesterinic acid 7.83 327.2540 N-(1-Deoxy-1-fructosyl)phenylalanine 2.04 328.1400 N-Fructosyl phenylalanine 1.84 328.1390 85152457 Pro Val Ile 2.65 328.2231 Leu Pro Val 2.48 328.2231 Stearoylethanolamide 9.73 328.3210 27902 N,N-Dimethylsphingosine 5.98 328.3210 5282309 C13914 21-Hydroxydydrogesterone 3.17 329.2112 Corchorifatty acid F 4.27 329.2328 44559173 9S,11R,15S-trihydroxy-2,3-dinor-13E-prostaenoic acid-cyclo[8S,12R] 5.28 329.2323 C14795 Docosahexaenoic acid 4.61 329.2475 445580 C06429 5,8,11-Eicosatrienoic acid 8.70 329.2470 5312531 Avocadene 2-acetate 6.52 329.2687 45360032 Ile Thr Pro 0.74 330.2024 Val Val Ile 2.70 330.2387 Putative (3-hydroxyhexadecanoyl)glycine (aka Commendamide) 7.07 330.2640 N,N-dimethyl-Safingol 6.24 330.3367 Deoxycorticosterone 3.36 331.2273 6166 C03205 9S,12S,13S-trihydroxy-10E-octadecenoic acid 4.13 331.2484 9858729 C14833 MG(16:0/0:0/0:0) 8.82 331.2840 3084463 C01885 Glycerol 1-hexadecanoate 9.04 331.2840 1-Monopalmitin 12.62 331.2843 14900 N-Acetylneuraminate 0.97 332.0950 906|445063|439197|3568 C19910 Ser Leu Ile 2.75 332.2180 Thr Val Ile 2.51 332.2180 Benzyltetradecyldimethylammonium 6.19 332.3310 5'-Hydroxy-3'-methoxysativan 2.64 333.1333 131752680 Isoxaben 2.58 333.1809 73672 C18504 Phloionolic acid 4.60 333.2641 5282938 C19621 Carbetapentane 3.43 334.2377 2,4,12-Octadecatrienoic acid isobutylamide 6.14 334.3110 25221579 Lathyrol 5.71 335.2200 lapidin 5.31 335.2200 11872435 Eicosanoids_8-HEPE_ 3.83 336.2530 16061128 Eicosanoids_18-HEPE_ 3.63 336.2530 16061126 C18177 Eicosanoids_12,13diHOME_C18H34O4 5.32 337.2350 Eicosanoids_PGD1_ 5.39 337.2370 5280936 C06438 Photopyrone G 8.42 337.2740 piperettine 1.98 338.1724 11141599 13-Docosenamide 11.41 338.3417 8214 13-Docosenamide, (Z)- 11.06 338.3420 amyl amine-C17:1 12.33 338.3420 Hapalindole A 0.67 339.1660 (R)-4-((5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 5.48 339.2680 5283906 1-Palmitoyl-2-oleoyl-sn-glycerol 9.22 339.2900 2-octyltridecanedioic acid 9.03 339.2890 Phytosphingosine 8.03 340.2830 122121 C12144 (6aR,12aR)-12a-hydroxy-2,3,9-trimethoxy-6,6a-dihydrochromeno[3,4-b]chromen-12-one 2.34 341.1010 26495309 1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene 4.58 341.2475 71343858 (R)-4-((3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 7.45 341.2840 164853 C17658 Polyoxyethylene (600) monoricinoleate 9.49 341.3056 22321485 N-(1,3-Dihydroxyoctadec-4-en-2-yl)acetamide 8.56 342.3003 2505 3-Hydroxy-4-(Succin-2-Yl)-Caryolane Delta-Lactone 2.17 343.1879 6857784 (3R)-3-((3R,5R,6S,8S,9S,10R,13R,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid 4.69 343.2630 70676190 (3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid 4.42 343.2630 9929677 (2Z)-2-[(E)-6-(hydroxymethyl)-2,4,8,10-tetramethyldodec-2-enylidene]-4-methylpentanedioic acid 5.55 343.2630 45359249 MG(P-18:0/0:0/0:0) 10.01 343.3212 11824075 C01885 (E)-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid 1.31 344.1340 5280759 C05158 Pro Asp Ile 2.33 344.1816 Pro Asp Leu 2.44 344.1816 Leu Leu Val 2.97 344.2544 Lauroylcarnitine 4.93 344.2800 168381 Putative (3-hydroxyheptadecanoyl)glycine 7.60 344.2800 Dihydroceramide C2 7.98 344.3159 Deoxyelephantopin 2.14 345.1300 6325056 C09388 Clovanediol Diacetate 1.69 345.2028 Epoxydocosapentaenoic acid 3.93 345.2424 129846313 NCGC00347620-02_C22H34O4_7-Oxabicyclo[4.1.0]hept-3-ene-2,5-diol, 4-(hydroxymethyl)-1-[(1,4,4a,5,6,7,8,8a-octahydro-2,5,5,8a-tetramethyl-1-naphthalenyl)methyl]- 4.55 345.2420 44715261 MG(O-18:0/0:0/0:0) 11.01 345.3369 10860876 C01885 Leu Asp Val 1.41 346.1973 1,2-dihydroxyheptadec-16-en-4-yl acetate 6.57 346.2952 45360076 [12-hydroxy-6-(hydroxymethyl)-10-methyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienyl] acetate 4.60 347.2581 45359587 DAG 15:0 4.43 348.2750 C00165 (Z)-5,8,11-trihydroxyoctadec-9-enoic acid 4.34 348.2734 NAE 20:4 5.25 348.2897 Imidocarb 1.97 349.1772 21389 Ser Arg Ser 2.45 349.1830 NCGC00380833-01_C20H28O5_Gibbane-1,10-dicarboxylic acid, 2-hydroxy-1,4a-dimethyl-8-methylene-, (1alpha,2beta,4aalpha,4bbeta,10beta)- 3.94 349.2010 443451 amyl amine-C18:2 10.02 350.3420 N-deoxyfructosylacetyllysine_isomer2 1.74 351.1760 Abiraterone 6.56 351.2520 21879648 MG(18:4(6Z,9Z,12Z,15Z)/0:0/0:0) 6.21 351.2535 53480980 C01885 amyl amine-C18:1 10.74 352.3570 (R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoic acid 4.12 353.2470 9,11-methane-epoxy PGF1alpha 5.99 353.2687 Monolinolenin (9c,12c,15c) 7.70 353.2680 Oleyl sarcosine 8.81 354.3000 6912870 NAE 20:1 5.63 354.3367 5283452 Anandamide (20:l, n-9) 9.75 354.3367 (R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoic acid 5.49 355.2630 5beta-Chola-3,8(14),11-trien-24-oic Acid 4.57 355.2632 (4R)-4-((5S,7R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 4.01 355.2630 (R)-4-((8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 4.78 355.2630 Bufadienolide 5.37 355.2632 12358887 Cholic acid 5.42 355.2630 221493|3963|221493.0 C00695 Glyceryl monolinoleate 8.70 355.2840 5283469 MG(18:2(9Z,12Z)/0:0/0:0)[rac] 8.46 355.2843 5283469|6436630 C01885 Tridec-8-enoylcarnitine 5.34 356.2801 N-Palmitoyl Valine 9.20 356.3160 Deoxycholate 6.87 357.2790 222528|440355|222528.0 C04483 3.beta.-Hydroxy-5-cholenoic acid 7.27 357.2780 (R)-4-((3R,5R,6R,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 6.64 357.2790 5283821 C15515 Monoelaidin 9.28 357.3000 33022 (3R)-3-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid 4.56 359.2580 158738 Pregnenolone acetate 4.14 359.2580 Lithocholic acid 7.46 359.2940 9903|73707448|500165|11740284 C03990 3a-hydroxy-5b-cholan-24-oate 7.61 359.2940 500165 phenylethylamide 359 10.43 360.3260 1alpha,23-dihydroxy-24,25,26,27-tetranorvitamin D3 / 1alpha,23-dihydroxy-24,25,26,27-tetranorcholecalciferol 5.57 361.2737 (+)-Butaclamol 4.89 362.2478 1224 MG(i-17:0/0:0/0:0) 4.75 362.3265 C01885 1a,1b-dihomo-15-deoxy-δ-12,14-PGD2 4.14 363.2530 isomaltulose 0.79 365.1050 439559 C01742 Trehalose 0.96 365.1054 7427 C01083 NCGC00385955-01_C21H26O4_4-Allyl-1-{[1-(3,4-dimethoxyphenyl)-2-propanyl]oxy}-2-methoxybenzene 1.37 365.1723 51136384 1-beta-D-Glucopyranosyl-L-tryptophan 2.15 367.1500 DG 16:0 5.00 367.2455 C00165 7alpha-Hydroxycholesterol 9.45 367.3360 107722 C03594 3, 5-Tetradecadiencarnitine 4.89 368.2801 Arginyl-prolyl-proline 4.21 369.2245 20155120 Dihydromuronic acid 4.94 369.2640 9-acetyl-17-hydroxy-10,14-dimethyl-20-oxahexacyclo[11.9.0.0<2,10>.0<4,9>.0<14, 19>.0<19,21>]docosane 5.43 369.2790 (5Z,7E)-9,10-Seco-5,7,10(19)-cholestatriene 11.97 369.3516 155293220 Coprostanone 12.54 369.3516 AmorolfineHCL 2.52 370.2350 54259 (4Z)-Tetradec-4-enoylcarnitine 5.12 370.2957 139917650 MG(0:0/18:3(6Z,9Z,12Z)/0:0) 6.58 370.2952 11646044 C13856 N-Palmitoyl Leucine 9.51 370.3320 19368987 Cyclopentasiloxane, decamethyl- 14.06 371.1020 10913 3-Oxo-5beta-chola-7,11-dien-24-oic Acid 4.72 371.2581 3-Oxo-5beta-chola-8(14),11-dien-24-oic Acid 4.93 371.2581 3-Oxo-5beta-chola-7,9(11)-dien-24-oic Acid 5.51 371.2581 (20S,22E)-3beta-Hydroxychola-5,16,22-trien-24-oic Acid 4.15 371.2581 (4R)-4-((3S,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 5.67 371.2580 Glycerylmonooleate 6.76 371.2792 73657505 methyl (4R)-4-((5R,9S,10S,12S,13R,17R)-12-hydroxy-10,13-dimethyl-2,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate 8.14 371.2940 Pro Lys Lys 4.13 372.2606 Lys Lys Pro 4.34 372.2606 MG 18:2 6.18 372.3108 C01885 C14Tetradecanoyl-L-Carnitine 5.41 372.3108 53477791 Fellutanine A 3.77 373.1659 (R)-4-((3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 4.39 373.2740 122340 C17644 (4R)-4-((3R,5S,7S,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 4.28 373.2740 122340 C17644 (4R)-4-((3R,5S,7S,9S,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 5.01 373.2740 122340 C17644 (4R)-4-((3R,5R,6S,7S,9S,10R,13R,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 5.25 373.2740 5283852 C17647 15-Ketoprostaglandin F2alpha 1.58 375.2142 5280887 C05960 Hyodeoxycholic acid 5.17 375.2900 9963687|5283820 Isodeoxycholic acid 6.26 375.2894 164672 C17661 Chenodeoxycholic Acid 5.48 375.2890 10133 C02528 3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid 5.50 375.2890 2987 Deoxycholic acid 6.03 375.2890 222528|440355|222528.0 C04483 Docosatetraenoyl Ethanolamide 9.10 376.3210 5282273 C13829 3,5-dimethoxyphenyl 4-(phenylcarbonyl)piperazinyl ketone 2.59 377.1470 11beta-Prostaglandin F2alpha 2.54 377.2298 C05959 MG(20:5(5Z,8Z,11Z,14Z,17Z)/0:0/0:0) 4.22 377.2692 53480988 C01885 MG(0:0/20:4(5Z,8Z,11Z,14Z)/0:0) 8.37 379.2848 5282280 C13856 Thr Leu Phe 2.85 380.2180 Melibiose 0.77 381.0794 6602503|440658|11458|872|7769 C05402 Persin 8.72 381.3005 5283266 Brassicasterol 10.55 381.3516 5281327|86576 C08813 2-Methylthio-N6-(delta2-isopentenyl)adenosine 4.30 382.1544 161337 His Asn Ile 12.50 383.2038 Asn His Leu 12.10 383.2038 Asn His Ile 11.93 383.2038 p-tert-Octylphenol tetraglycol ether 7.02 383.2790 N6-Succinyl adenosine 1.94 384.1167 20849086|165243|14803430 Lys Thr His 3.06 385.2194 Estradiol dipropionate 5.06 385.2374 3265 C13077 Cholesta-5,8(9)-dien-3beta-ol 4.50 385.3430 6400602 (3S,4R,8S,10R,13R)-10,13-Dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol 4.54 385.3430 86545 N-Palmitoyl Lysine 5.98 385.3420 9821462 7-dehydrocholesterol 9.43 385.3465 439423 C01164 Desmosterol 11.70 385.3465 439577 C01802 3-Hydroxy-cis-5-tetradecenoylcarnitine 4.77 386.2906 53481699 Fistulosin 10.57 386.3423 11574561 5-5'-Dehydrodiferulic acid 3.79 387.1074 C10446 bufalin 4.51 387.2530 2464 3alpha-Hydroxy-12-oxo-5beta-chola-7,9(11)-dien-24-oic Acid 5.14 387.2530 (22E)-1alpha,3beta-Dihydroxychola-5,16,22-trien-24-oic Acid 4.14 387.2530 12alpha-Hydroxy-3-oxochola-1,4-dien-24-oic Acid 4.79 387.2530 methyl (4R)-4-((3R,5S,7R,9S,10S,13R,14R,17R)-3,7,14-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate 7.84 387.2890 methyl (R)-4-((3R,5S,7R,8S,9S,10S,13R,14R,17R)-3,7,14-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate 5.55 387.2890 (5R)-5-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)hexanoic acid 5.42 387.2890 13990078 (4R)-4-((1R,3S,5S,7R,9S,10S,12S,13R,14S,17R)-1,3,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 3.64 389.2690 5283893 (4R)-4-((3R,5R,6S,7R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 4.72 389.2690 53481262 3alpha,12alpha-Dihydroxy-5beta-chola-7,9(11)-dien-24-oic Acid 5.61 389.2687 (4R)-4-((3R,5R,6S,7R,9S,10R,12S,13R,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 4.80 389.2690 53481262 3alpha-Hydroxy-15-oxo-5beta-chol-8-en-24-oic Acid 4.97 389.2687 3alpha,12alpha-Dihydroxy-5beta-chola-7,14-dien-24-oic Acid 5.30 389.2687 methyl (4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate 7.79 389.3040 9801465 Ala Asn Trp 2.11 390.1772 (R)-4-((3R,5R,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 6.26 391.2840 5283851 C17727 Octaethylene glycol 2.57 393.2100 78798 24-Norursa-3,9(11),12-triene 8.89 393.3516 4,4-Dimethylcholesta-8,14,24-trienol 8.89 393.3522 443212 C11455 N-Linoleoyl Leucine 9.04 394.3320 72996889 25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 25-hydroxy-16,17,23,23,24,24-hexadehydrocholecalciferol 4.03 395.2945 Ergosta-5,7,9(11),22-Tetraen-3-beta-Ol 9.04 395.3259 24-Norursa-3,12-diene 11.61 395.3673 N-Oleoyl Leucine 9.71 396.3470 75955260 25-hydroxy-16,17,23,24-tetradehydrovitamin D3 / 25-hydroxy-16,17,23,24-tetradehydrocholecalciferol 4.41 397.3101 25-hydroxy-23,23,24,24-tetradehydrovitamin D3 / 25-hydroxy-23,23,24,24-tetradehydrocholecalciferol 4.38 397.3101 (2R)-2,8-Dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol 5.66 397.3101 53394607 delta-Tocotrienol 7.35 397.3107 5282350|53394607 C14156 calicoferol A 5.20 397.3101 Spirosta-3,5-diene 6.27 397.3101 Stigmastan-3,5-diene 11.42 397.3829 Lys Pro Pro Gly 5.40 398.2398 Pro Pro Lys Gly 5.53 398.2398 9-Hexadecenoylcarnitine 5.60 398.3270 23,24-didehydro-25-hydroxyvitamin D3 / 23,24-didehydro-25-hydroxycholecalciferol 4.55 399.3258 Episarsasapogenin 4.03 399.3260 219836 calicoferol E 8.52 399.3258 25-hydroxy-16,17-didehydrovitamin D3 / 25-hydroxy-16,17-didehydrocholecalciferol 4.61 399.3258 13E,15E,18Z,20Z-pentacosatetraen-11-ynyl acetate 7.80 399.3258 44256562 1alpha,25-dihydroxy-9,11-didehydro-3-deoxyvitamin D3 / 1alpha,25-dihydroxy-9,11-didehydro-3-deoxycholecalciferol 4.75 399.3258 DL-Lauroylcarnitine 6.11 400.3420 Italipyrone 4.19 401.1600 Pro Gly Leu Asp 2.37 401.2031 11'-Carboxy-gamma-tocotrienol 7.34 401.2687 53481454 Putative (3-hydroxyhexadecanoyl)lysine 5.30 401.3380 7-Ketocholesterol 9.67 401.3414 53477696|91474 7-Oxocholesterol 5.86 401.3414 91474 Acetyl tributyl citrate 10.31 403.2326 6505 (R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 4.53 405.2640 3080560 3alpha,12alpha-Dihydroxy-6-oxo-5beta-chol-7-en-24-oic Acid 4.64 405.2636 2beta,3beta-Dihydroxy-6-oxo-5alpha-chol-7-en-24-oic Acid 5.24 405.2636 7a,12a-Dihydroxy-3-oxo-4-cholenoic acid 3.90 405.2641 5283996 C15568 3alpha-Hydroxy-7,12-dioxo-5beta-cholan-24-oic Acid 3.86 405.2636 MG(0:0/22:5(4Z,7Z,10Z,13Z,16Z)/0:0) 7.04 405.3005 53480970 C13856 Cholest-4,6-Dien-3-One 5.85 405.3128 3034666 Diterpene alkaloid 3.55 406.2952 118078 N-deoxyfructosylleucylisoleucine 2.98 407.2392 FruLeuIle 2.58 407.2390 (R)-4-((3R,5R,6R,7S,8R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 4.64 407.2790 5283897 3-Oxocholic acid 3.80 407.2792 5283956|159655 (R)-4-((1R,3S,5S,7R,8S,9S,10S,12S,13R,14S,17R)-1,3,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 4.64 407.2790 5283893 3beta,7alpha-Dihydroxy-12-oxo-5alpha-cholan-24-oic Acid 4.18 407.2792 C01292 MG(22:4(7Z,10Z,13Z,16Z)/0:0/0:0) 8.34 407.3161 53480992 C01885 NCGC00385291-01_C19H30O8_3-Buten-2-one, 4-[4-(beta-D-glucopyranosyloxy)-2-hydroxy-2,6,6-trimethylcyclohexylidene]- 2.57 409.1830 45783010 (R)-4-((3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 5.30 409.2950 92805 (4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 4.84 409.2950 5283853 C17726 Hyocholic acid 4.49 409.2950 131750324|92805 N-Linoleoyl Glutamine 3.31 409.3061 124027581 N-Linoleoyl Lysine 5.70 409.3420 24-Norursa-3,12-dien-11-one 8.44 409.3465 beta-tocotrienol 4.56 411.3258 5282348 C14154 gamma-Tocotrienol 6.76 411.3263 5282349|53394606 C14155 delta8,14-Sterol 9.39 411.3622 443237 C11508 22-Dehydroclerosterol 8.79 411.3627 15608664 25(27)-Dehydroporiferasterol 9.90 411.3621 Lys-C18:1 6.36 411.3580 (7,8-dimethoxy-2,2,3-trimethyl-2,3-dihydro-1H-benzo[d]azepin-4-yl)(3,4-dimethoxyphenyl)methanone 1.88 412.2100 LPE 13:0 5.28 412.2464 C04438|C05973 Glu Lys His 0.65 413.2143 Bis(2-ethylhexyl)-phthalate 6.12 413.2647 12-Ketodeoxycholic acid 5.52 413.2660 (22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epivitamin D3 / (22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydro-20-epicholecalciferol 4.09 413.3050 1alpha-hydroxy-24-oxo-26,27-cyclovitamin D3 / 1alpha-hydroxy-24-oxo-26,27-cyclocholecalciferol 4.77 413.3050 Durandro 4.59 413.3050 6012 2-methyl-2-(3-pentadecylphenoxy)propanoic acid 5.52 413.3030 3066832 (22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydrovitamin D3 / (22E)-(24R)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydrocholecalciferol 4.00 413.3050 alpha-Spinasterol 11.07 413.3783 5315190 C08840 poriferasta-5,22E-dien-3beta-ol 11.73 413.3778 C08836 10-MethylHexadecanoylcarnitine 6.36 414.3583 6-[3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole 5.77 415.2110 13989914 NCGC00347704-02_C24H32O7_2H-Oxireno[1,10a]phenanthro[3,2-b]furan-10(11bH)-one, 5,7-bis(acetyloxy)-3,3a,4,5,6,7,7a,7b,8,8a-decahydro-4,4,7a,11-tetramethyl-, (1aS,3aR,5S,7S,7aR,7bS,8aR,11bR)- 5.92 415.2110 24775138 1alpha-hydroxy-22-oxovitamin D3 / 1alpha-hydroxy-22-oxocholecalciferol 3.56 415.3207 (2R,3R,6R)-6-((3R,5S,7R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-hydroxy-2-methylheptanoic acid 5.90 415.3210 25-hydroxy-1-oxo-3-epiprevitamin D3 / 25-hydroxy-1-oxo-3-epiprecholecalciferol 6.37 415.3207 16-Dehydroepicalcitriol 5.19 415.3207 25-hydroxy-23-oxovitamin D3 / 25-hydroxy-23-oxocholecalciferol 5.44 415.3207 Diosgenin 4.37 415.3207 99474|234096 C08918 1-Phenyl-1,3-docosanedione 11.47 415.3576 101970115 beta-Tocopherol 10.24 416.3654 6857447|8989 C14152 rac-B-tocopherol 10.47 416.3650 8989|6857447 C14152 7 alpha,26-Dihydroxy-4-cholesten-3-one 4.02 417.3369 53481412 C17336 7a,12a-Dihydroxy-cholestene-3-one 3.91 417.3369 21252277 C05457 24,25-hydroxyvitamin D3 4.57 417.3363 12895043 C07712 NCGC00253541-03_C27H40O2_(2R)-2,8-Dimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]-6-chromanol 3.98 419.2920 5282350 C14156 (1R,3aS,9bS,11aR)-7-hydroxy-1-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-3a,6,6,9b,11a-pentamethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-4-one 8.34 421.3460 5beta-Cholestane-3alpha,7alpha,26-triol 9.83 421.3682 53481409 C05444 7-[2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid 4.33 423.2741 3565209 7-Hydroxy-4-cholesten-3-one 5.88 423.3230 123743 C05455 Glochidone putative 8.14 423.3620 LPE O-15:1 6.41 424.2822 Citreoviridin putative annotated in Paecelomyces 2.56 425.1920 Arg Ser Tyr 7.94 425.2143 Ser Tyr Arg 11.14 425.2143 Didrovaltratum 10.91 425.2170 C09776 Arg Tyr Ser 10.23 425.2143 Ser Arg Tyr 9.91 425.2143 (4R)-4-((3R,5S,6R,7R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 4.37 425.2900 5283903 LysoPA(O-18:0/0:0) 6.47 425.3027 10432493 c03968 25-Hydroxycholesterol 5.21 425.3390 53477807|65094 C15519 Stigmast-4,22-diene-3,6-dione 8.42 425.3414 alpha-Tocotrienol 7.15 425.3420 5282347|92161|6538275 C14153 delta-tocopherol 7.71 425.3400 92094|11774029 C14151 (22E,24R)-Stigmasta-4,22-diene-3,6-dione 5.88 425.3414 14825797 PE O-12:0_2:0 5.66 426.2615 Bile acid 4.96 426.3210 303 Vaccenyl carnitine 6.48 426.3583 53477830 p-tert-Octylphenol pentaglycol ether 7.14 427.3050 (3beta,5alpha,6alpha,7alpha,22E,24R)-5,6-Epoxyergosta-8,14,22-triene-3,7-diol 9.32 427.3212 131751949 13'-Hydroxy-gamma-tocotrienol 8.41 427.3212 53481468 Stigmast-22-ene-3,6-dione 10.23 427.3571 131751216 (6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one 11.60 427.3576 4369318 Falipamil 5.58 429.2384 71222 Dioctyl phthalate 6.11 429.2402 8343|8346 C03690|C14227 Spirostane-3,6-dione 3.66 429.3005 13889197 Schidigeragenin B 4.62 429.3005 73829990 5alpha-Stigmastan-3,6-dione 12.50 429.3727 4alpha-hydroxymethyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol 12.10 429.3733 22298936 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carbaldehyde 11.82 429.3733 131769780 Nuatigenin 5.51 431.3156 4483042 3beta-Hydroxy-5alpha,6alpha-epoxy-9-oxo-9,10-seco-5-cholest-7-en-11-al 5.09 431.3156 Hecogenin 4.03 431.3156 91453 C08902 (2R,3R,6R)-3-hydroxy-2-methyl-6-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic acid 4.77 431.3160 (2R,3S,6R)-3-hydroxy-2-methyl-6-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic acid 4.49 431.3160 MG(24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0/0:0) 5.28 431.3161 53480998 C01885 4alpha-Hydroxymethyl-4beta-methyl-5alpha-cholesta-8-en-3beta-ol 12.44 431.3884 25203709 Nonaethylene Glycol 2.67 432.2800 Glycochenodeoxycholate 5.22 432.3100 27929|12544|22833540 C05466 Forskolin 10.04 433.2840 3413 1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine 1.78 434.1914 3080624 Cadabicine 2.87 436.2236 Solasodine 11.25 436.3200 5250|442985 C10822 NCGC00381156-01_C24H30O6_Methyl 3-[(1E,3E)-3,5-dimethyl-1,3-heptadien-1-yl]-8-hydroxy-6a,8-dimethyl-6-oxo-6a,8,9,9a-tetrahydro-6H-furo[2,3-h]isochromene-9-carboxylate 5.59 437.1935 51136309 (2'R,4R,5'R,6aR,6bS,8aS,8bR,9S,11aS,12aR,12bS)-5',6a,8a,9-tetramethyl-1,3,3',4,4',5,5',6,6a,6b,6',7,8,8a,8b,9,11a,12,12a,12b-icosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-pyran]-4-ol 4.36 437.3000 234096 5beta-Cholestane-3alpha,7alpha,12alpha,26-tetrol 8.15 437.3626 C05446 Dicoumaroyl Spermidine 2.83 438.2400 LPE O-16:1 6.81 438.2979 Sotrastaurin 2.87 439.1877 tigogenin 6.31 439.3200 219836|9874426|91439 C08913 Thujyl 19-trachylobanoate 6.47 439.3571 74821607 Carissic acid 7.30 439.3570 220774 LysoPE(0:0/15:0) 6.22 440.2777 53480921 C04438|C05973 Diferuloyl putrescine 3.84 441.2024 13'-Hydroxy-alpha-tocotrienol 5.48 441.3369 53481466 4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol 4.95 441.3733 21121725 Oleanane -4H, + 2O 7.99 441.3724 12442855 C17422 3-Hydroxy-11Z-octadecenoylcarnitine 4.85 442.3532 3-Hydroxy-9Z-octadecenoylcarnitine 5.59 442.3532 Met His Arg 3.29 443.2184 ethyl 4-((1S,2S,11S,16S,5R,7R,10R,14R,15R)-5,16-dihydroxy-2,15-dimethyltetracy clo[8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoate 6.45 443.3130 4a-Methylzymosterol-4-carboxylic acid 8.78 443.3520 440898 C06050 (3R,5S,7R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)hexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol 6.82 443.3500 160520 C05454 4a-Carboxy-4b-methyl-5a-cholesta-8,24-dien-3b-ol 6.79 443.3520 23724596 C15808 3-Hydroxyoctadecanoylcarnitine 6.07 444.3689 71464560 Ser Leu Leu Leu 4.86 445.3021 Ser Ile Leu Leu 4.83 445.3021 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate 11.66 445.3682 53481018 C04840 Taccagenin 4.17 447.3110 627910 alpha-Tocopherolquinone 11.59 447.3838 24205 Glycocholic acid 4.00 448.3060 10140|755 C01921 O-arachidonoylcarnitine 5.80 448.3420 71464486 [(2E,6Z,10Z)-7,11-bis(acetyloxymethyl)-3,15-dimethylhexadeca-2,6,10,14-tetraenyl] acetate 11.06 449.2898 Glycoursodeoxycholic acid 5.24 450.3220 12310288|93353 Icosa-8,11,14-trienoylcarnitine 6.09 450.3583 (1S,2R,5R,6R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,?.02,?.01?,1?]nonadec-18-en-13-ol 4.44 451.3182 13830976 PE O-13:1_3:0 5.87 452.2772 PE(16:1/0:0) 6.41 452.2780 C00350 Imperialine 3.97 452.3100 5221 Peiminine 3.74 452.3100 5221 LPC O-14:1 6.20 452.3136 LPE O-17:1 7.65 452.3136 Chamuvaritin 5.61 453.1697 Tyr Asp Arg 2.70 453.2092 LysoPA(19:0/0:0) 4.06 453.2981 17786765 C00681 LysoPA(i-19:0/0:0) 4.57 453.2981 17786797 C00681 (5Z)-4,4-difluoro-1alpha,25-dihydroxyvitamin D3 / (5Z)-4,4-difluoro-1alpha,25-dihydroxycholecalciferol 7.18 453.3175 NCGC00179701-03_C30H46O4_Lup-20(29)-en-28-oic acid, 6-hydroxy-3-oxo-, (5xi,9xi,18xi)- 5.54 453.3363 24011690 18a-Glycyrrhetinic acid 5.29 453.3360 3230 LPE 16:0 6.55 454.2934 C04438|C05973 korseveriline 3.91 454.3300 16406745 3-O-Acetyldiosgenin 5.58 457.3312 (1R,3aS,9bS,11aR)-7-hydroxy-1-[(2R,4E)-6-hydroxy-6-methylhept-4-en-2-yl]-3a,6,6,9b,11a-pentamethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-4-one 7.82 457.3680 Pro Ile Asp Asn 2.24 458.2246 2-[4-(diethylamino)phenyl]-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl 2-methoxyphen yl ketone 5.33 459.2620 Neotigogenin Acetate 5.82 459.3469 Milciclib 4.87 461.2767 Taurocholic acid 4.15 462.2660 6675|8959|440567 C05122 LPE O-18:3 6.54 462.2979 Psychosine 5.12 462.3431 22833541|5280458|4881 C01747 taurochenodeoxycholic acid 4.75 464.2840 387316 C05465 taurohyodeoxycholic acid 4.12 464.2830 LPE O-18:2 7.69 464.3136 Ala-DCA 5.40 464.3370 (2R,2aR,2'R,4R,5R,5'R,6aR,8aS,8bR,9S,11aS,12bS)-5',6a,8a,9-tetramethyldocosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-pyran]-2,2a,4,5-tetraol 3.27 465.3200 PC(14:1(9Z)/0:0) 3.29 466.2929 C00157 LysoPC(14:1(9Z)/0:0) 3.21 466.2934 24779456 C04230 PE(17:1(9Z)/0:0) 3.55 466.2929 C00350 LPE 17:1 6.35 466.2934 C04438|C05973 TOP19 Psoriasis feature - Unknown FeatureID=3668 8.39 466.3280 PC(0:0/14:0) 3.37 468.3085 C00157 LPE 17:0 7.06 468.3090 C04438|C05973 PE O-11:0_6:0 7.23 468.3085 LPC 14:0-SN1 5.89 468.3085 C04230|C04233 3.alpha.,7.alpha.,12.alpha.-Trihydroxycholestanoic acid 6.18 468.3700 Liquidambaric lactone 5.68 469.3300 1,2,5,8,15,19,19-heptamethyl-13,18-dioxopentacyclo[12.8.0.0<2,11>.0<5,10>.0<15 ,20>]docos-11-ene-8-carboxylic acid 5.71 469.3310 DG 8:0_16:4 4.09 471.3081 C00165 p-tert-Octylphenol hexaglycol ether 7.12 471.3320 Enoxolone 5.27 471.3469 18526330|10114|3230 C02283 Esculentic acid (Diplazium) 5.53 471.3470 296191 Hecogenin Acetate 4.41 473.3262 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine 6.64 476.2730 Decaethylene Glycol 2.76 476.3070 LPE 18:2 6.20 478.2934 C04438|C05973 (5Z)-7-[(1R)-2-[(1E,3S)-3-Hydroxyoct-1-en-1-yl]-5-oxocyclopent-2-en-1-yl]hept-5-enoylcarnitine 3.74 478.3169 2-((4R)-4-((3R,5R,6S,7S,9S,10R,13R,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid 3.84 480.2780 PE O-15:1_3:0 6.90 480.3085 PE O-14:1_4:0 7.14 480.3085 PE(18:1(9Z)/0:0) 6.70 480.3080 9547071 C04438|C05973 PC(O-16:1/0:0) 8.38 480.3450 LPC O-16:1 8.14 480.3449 Brassinolide 7.91 481.3500 443055|3239|115196 C08814|C11049 2-((4R)-4-((5S,9S,10S,12R,13R,14S,17R)-12-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid 4.94 482.2930 LPC 15:0-SN1 6.48 482.3241 C04230|C04233 PE O-14:0_4:0 8.01 482.3241 LysoPE(18:0/0:0) 7.86 482.3250 9547068 C04438|C05973 PC(15:0/0:0) 6.64 482.3250 C00157 Cer(d18:0/12:0) 9.22 484.4724 53481046 C12126 NCGC00347703-02_C30H44O5_Lup-20(29)-ene-27,28-dioic acid, 3-oxo-, (5xi,9xi,18xi)- 5.73 485.3260 45360107 Dehydrotumulosic acid 9.59 485.3600 22134159 Pygenic acid C b 5.86 487.3435 69049736 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 4.82 487.3418 10096940 (1R,2R,5S,8R,14R,15R,16S)-16-hydroxy-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.02,1?.0?,?.01?,1?]icosane-5,15-dicarboxylic acid 4.32 487.3418 10096940 Madecassic Acid 5.54 487.3420 258809 NCGC00180746-02_C30H48O6_Olean-12-en-28-oic acid, 2,3,19,24-tetrahydroxy-, (2alpha,3beta,5xi,9xi,19alpha)- 5.58 487.3418 23955889 Leu Phe Leu Pro 3.35 489.3072 Val-DCA 5.41 492.3680 Desf-08 3.82 493.4020 Glu Ala Ser Ser Thr 1.60 494.2093 PC(16:1/0:0) 6.88 494.3250 C00157 LysoPC(16:1(9Z)/0:0) 6.19 494.3247 24779461 C04230 PA(8:0/13:0) 6.58 495.3081 131822220 C00416 PC 15:0 3.69 496.3039 C00157 1-Palmitoylphosphatidylcholine 6.82 496.3400 86554 C00157|C04230|C04233 PC 16:0e 7.08 496.3403 C00157 PC(16:0/0:0) 7.91 496.3400 86554 C00157 Sodium taurodeoxycholate 4.92 500.3040 Laprafylline 4.73 501.2973 65821 LysoPC(P-16:0/0:0) 7.67 502.3280 10917802 C04230|C04233 NCGC00347586-02_C30H46O6_3,19-Dihydroxyurs-12-ene-23,28-dioic acid 4.50 503.3370 13857524 LysoPC(P-18:1(9Z)/0:0) 8.25 506.3610 24779513 C04230 LPC O-18:1 8.86 508.3761 Communesin-B 3.27 509.2911 1-heptadecanoyl-sn-glycero-3-phosphocholine 8.35 510.3560 24779463 C04230 Euscaphic acid 4.19 511.3400 13653335 C17890 Cer(d18:0/14:0) 9.17 512.5038 10255824 C12126 2-((4R)-4-((5R,7R,8R,9S,10S,12S,13R,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid 3.80 514.2830 p-tert-Octylphenol heptaglycol ether 7.13 515.3570 2-((R)-4-((3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid 4.14 516.2990 44263378 Taurocholate 3.71 516.2989 8959|6675|7544 C05122 NCGC00385253-01_C30H44O7_(2S,4R,9beta,16alpha,23E)-2,16,20,25-Tetrahydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-5,23-diene-1,11,22-trione 4.94 517.3160 5281318|5353546 C08796 1-Hexadecanoyl-sn-glycero-3-phosphocholine 7.15 518.3220 PC(18:2/0:0) 6.60 520.3400 C00157 LPC 18:2-SN1 6.46 520.3398 C04230|C04233 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine 7.62 522.3560 1-Oleoyl-Sn-Glycero-3-Phosphocholine 7.16 522.3550 16081932|1.6081932E7 C04230|C04233 Tridodecylamine 12.20 522.5973 7624 1-Stearoyl-Sn-Glycerol-3-Phosphocholine 5.41 524.3700 497299 C04230 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine 5.27 524.3710 LPC 18:0-SN1 4.61 524.3711 C04230|C04233 PC O-18:0 9.51 524.3711 PC(0:0/18:0) 6.09 524.3720 C00157 LysoPS(18:0/0:0) 6.43 526.3145 42607474 C18125|C05974 Pyropheophorbide a 10.07 535.2700 Lys Val Tyr Lys 7.24 537.3395 Lys Tyr Val Lys 7.01 537.3395 Lys-gMCA 3.30 537.3900 ((4R)-4-((3R,5R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)lysine 3.70 537.3900 Glu-bMCA 3.83 538.3370 Ceramide (18:1/16:0) 9.78 538.5200 7850623|5283564 C00195 Cer(d18:0/16:0) 9.96 540.5351 5283572 C12126 Leu Ser Trp His 2.75 542.2722 LysoPC(0:0/20:4(5Z,8Z,11Z,14Z)) 6.57 544.3403 52924038 C04230|C04233 PC(20:3/0:0) 7.04 546.3560 C00157 Cer(d18:0/16:0(2OH)) 11.47 556.5299 9959390 Cer(t18:0/16:0) 10.94 556.5305 53480650 C12126 DG(PGJ2/8:0/0:0) 4.15 557.3449 C00165 Protoporphyrin IX 8.92 563.2653 4971 C02191 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one 2.61 565.1552 13644660 Isozeaxanthin 11.39 568.4300 11757703 Lycopene 1,2,1',2'-diepoxide 11.01 568.4280 15378100 TG(10:0/8:0/i-13:0) 9.33 569.4781 131779135 C00422 Ile His Arg Arg 6.99 581.3631 TG(8:0/i-14:0/10:0) 10.64 583.4938 131778320 C00422 Bilirubin 10.86 585.2710 5280352 C00486 Urobilin 4.44 591.3170 440785 C05794 Urobilinogen 3.48 591.3177 440784 C05791 Saringosterol 3-glucoside 9.52 591.4256 10462651 4.Phaeophorbide a 9.60 593.2740 Tryptophan Conjugated Muricholic Acid 5.19 595.3740 DG 33:3 11.78 599.4646 C00165 p-tert-Octylphenol nonaglycol ether 7.09 603.4070 PS 21:0 6.10 604.3221 C02737 TG 8:0_9:0_15:0 10.71 605.4752 C00422 TG 8:0_9:0_16:1 10.08 617.4752 C00422 TG 8:0_9:0_17:1 11.24 631.4908 C00422 Austrobuxusin J 6.96 641.3670 p-tert-Octylphenol decaglycol ether 6.95 647.4340 Coproporphyrin I 4.72 655.2762 68271 C05769 SM 8:0;2O/22:1 5.59 669.4942 C00550 SM(d18:1/14:0) 5.48 675.5436 11433862 C00550 Acetylcimigenol arabinoside 6.94 685.3900 p-tert-Octylphenol undecaglycol ether 6.92 691.4600 DG(20:4(8Z,11Z,14Z,17Z)-2OH(5S,6R)/0:0/i-19:0) 12.44 691.5507 C00165 SM(d18:1/16:0) 8.78 703.5750 C00550 TG 9:0_13:1_18:4 12.59 707.5221 C00422 1,2-dipalmitoyl-sn-glycero-3-PC 9.64 734.5710 452110 C00157 PC(16:0/16:0) 9.16 734.5700 C00157 PC 16:0_16:0 8.48 734.5694 C00157 HexCer 11:0;3O/23:0;(2OH) 12.66 734.5777 PC(16:0/18:2(9Z,12Z)) 12.66 758.5694 5287971 C00157 PC(16:0/18:2) 10.85 758.5700 C00157 PC(18:1(11Z)/16:1(9Z)) 10.04 758.5700 53478719 C00157 PC(16:1/18:1) 9.62 758.5700 C00157 PC(18:1(9Z)/16:1(9Z)) 7.28 758.5700 24778935 C00157 PC(20:2(11Z,14Z)/14:0) 5.77 758.5700 52923153 C00157 PC(20:1(11Z)/14:1(9Z)) 5.32 758.5700 52923095 C00157 PC(16:1(9Z)/18:1(11Z)) 8.98 758.5700 24778766 C00157 PC(16:1(9Z)/18:1(9Z)) 7.92 758.5700 24778767 C00157 PC(18:2(9Z,12Z)/16:0) 8.13 758.5700 24778972 C00157 PC(20:1(11Z)/14:0) 7.58 760.5856 52923093 C00157 PC(20:0/14:1(9Z)) 6.65 760.5856 52923053 C00157 PC(16:0/18:1) 5.69 760.5860 C00157 PC(16:1(9Z)/18:0) 7.11 760.5856 52922448 C00157 PC(16:0/18:1(11Z)) 9.11 760.5856 24778688 C00157 PC(18:1(9Z)/16:0) 9.56 760.5820 24778933 C00157 PC(17:0/18:2) 9.07 772.5860 C00157 (R)-4-((7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 5.69 777.5300 193493 PC(16:1(9Z)/20:4(8Z,11Z,14Z,17Z)) 6.07 780.5538 53478681 C00157 PC(18:4(6Z,9Z,12Z,15Z)/18:1(11Z)) 9.08 780.5543 53478855 C00157 PC(P-16:0/20:4(6E,8Z,11Z,14Z)+=O(5)) 9.86 780.5538 C00157 PC(20:5(5Z,8Z,11Z,14Z,17Z)/16:0) 8.10 780.5543 52923341 C00157 (R)-4-((3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 4.37 781.5610 PC(18:1(11Z)/18:3(6Z,9Z,12Z)) 10.17 782.5694 53478725 C00157 PC(18:2/18:2) 9.59 782.5700 C00157 PC(P-18:1(9Z)/18:2(10E,12Z)+=O(9)) 9.64 782.5694 C00157 PC(16:0/20:4) 9.36 782.5700 C00157 PC(20:4(5Z,8Z,11Z,14Z)/16:0) 12.53 782.5694 24779073 C00157 PC(20:3(8Z,11Z,14Z)/16:0) 9.83 784.5856 52923221 C00157 Arachidonoylthio-PC 6.12 784.5840 PC(16:0/20:3) 5.87 784.5860 C00157 PC(16:0/20:3(5Z,8Z,11Z)) 7.76 784.5851 24778715 C00157 PC(18:3(9Z,12Z,15Z)/18:0) 9.59 784.5856 52922843 C00157 PC(18:0/18:3) 6.81 784.5860 C00157 PC(20:2(11Z,14Z)/16:1(9Z)) 8.46 784.5856 52923163 C00157 1-Hexadecanoyl-2-Octadecadienoyl-Sn-Glycero-3-Phosphocholine 9.36 785.5870 3a,7a-Dihydroxycholanoic acid 5.96 785.5940 21252245 PC(18:1(9Z)/18:1(9Z)) 5.71 786.6007 10350317|6437081 C00157 PC(18:1(11Z)/18:1(11Z)) 10.65 786.6013 24778895 C00157 PC(18:1(9Z)/18:1(11Z)) 10.40 786.6013 53478765 C00157 PC(22:2(13Z,16Z)/14:0) 5.47 786.6013 52923551 C00157 PC(18:0/18:2) 9.50 786.6010 C00157 PC(18:1/18:1) 8.86 786.6010 C00157 PC(20:2(11Z,14Z)/16:0) 6.90 786.6013 52923161 C00157 PC(22:1(13Z)/14:1(9Z)) 8.65 786.6013 53479167 C00157 PC(18:1(11Z)/18:1(9Z)) 8.22 786.6013 53478721 C00157 PC(18:0/18:2(9Z,12Z)) 7.56 786.6020 6441487 C00157 PC(18:1/20:5) 8.53 806.5700 C00157 PC(16:1/22:5) 9.83 806.5700 C00157 PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:1(9Z)) 6.98 806.5694 24779080 C00157 PC(18:2/20:4) 5.94 806.5700 C00157 PC(18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z)) 6.17 806.5694 24778979 C00157 (R)-4-((1R,3S,5R,8S,9S,10S,13R,14S,17R)-1,3-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 6.05 807.5750 5283816 PC(16:0/22:5(7Z,10Z,13Z,16Z,19Z)) 6.03 808.5851 24778737 C00157 PC(20:4(8Z,11Z,14Z,17Z)/18:1(11Z)) 8.39 808.5856 53479069 C00157 PC(22:5(4Z,7Z,10Z,13Z,16Z)/16:0) 8.94 808.5856 53479281 C00157 PC(18:1/20:4) 7.47 808.5860 C00157 PC(18:2/20:3) 9.68 808.5860 C00157 PC(16:0/22:5(4Z,7Z,10Z,13Z,16Z)) 9.82 808.5851 24778735 C00157 PC(18:3/20:2) 7.61 808.5860 C00157 PC(20:4(5Z,8Z,11Z,14Z)/18:0) 10.17 810.6007 52923291 C00157 PC(18:1/20:3) 9.93 810.6010 C00157 PC(16:0/22:4) 8.49 810.6010 C00157 PC(18:1(9Z)/20:3(8Z,11Z,14Z)) 7.59 810.6007 52922697 C00157 PC(18:3/20:1) 5.68 810.6010 C00157 PC(18:2/20:2) 7.12 810.6010 C00157 1-Stearoyl-2-Arachidonoyl PC 6.89 810.5990 16219824 C00157 PC(18:0/20:4) 12.64 810.6010 C00157 PC(20:0/18:4(6Z,9Z,12Z,15Z)) 6.41 810.6007 52923071 C00157 (4R,E)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoic acid 4.74 813.5510 (4R)-4-((3R,5R,6R,7R,8S,9S,10R,13R,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 4.44 817.5820 5283851 C17727 (4R)-4-((3R,5R,6R,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 4.79 817.5820 5283851 C17727 PC(16:0/PGF2alpha) 6.10 832.5698 C00157 PC(20:3/20:4) 9.66 832.5860 C00157 PC(20:5(5Z,8Z,11Z,14Z,17Z)/20:2(11Z,14Z)) 8.61 832.5851 52923369 C00157 PC(18:2/22:5) 9.28 832.5860 C00157 PC(20:2/20:4) 9.54 834.6010 C00157 PC(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(9Z)) 8.26 834.6007 53479355 C00157 PC(20:3(5Z,8Z,11Z)/20:3(8Z,11Z,14Z)) 9.31 834.6007 53478975 C00157 PC(18:1/22:5) 7.79 834.6010 C00157 PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0) 7.09 834.6007 52923691 C00157 PC(20:3(8Z,11Z,14Z)/20:3(5Z,8Z,11Z)) 8.50 834.6007 53479011 C00157 PC(20:3(8Z,11Z,14Z)/20:3(8Z,11Z,14Z)) 6.24 834.6007 52923253 C00157 (4R)-4-((2S,3S,5R,7R,9S,10S,12S,13R,14S,17R)-2,3,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 3.86 849.5720 5283894 LysoPE(16:0/0:0) 6.62 907.5790 9547069 C04438|C05973 NCGC00380668-01_C48H78O18_(3beta,5xi,9xi,22beta)-22,24-Dihydroxyolean-12-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid 4.64 943.5260 44715452 (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 4.37 977.4960 465402 1-Palmitoyl-Sn-Glycero-3-Phosphocholine 7.21 991.6723 460602 C04230|C04102 METABOLITES_END #END