#METABOLOMICS WORKBENCH bowen_yang_20240413_180312 DATATRACK_ID:4777 STUDY_ID:ST003172 ANALYSIS_ID:AN005206 PROJECT_ID:PR001972 VERSION 1 CREATED_ON April 16, 2024, 12:30 am #PROJECT PR:PROJECT_TITLE Untargeted Metabolomic Profile Of Chili Pepper (Capsicum Chinensed) PR:PROJECT_TITLE Developmental Cycle PR:PROJECT_SUMMARY To explore the temporal dynamics of metabolites in chili peppers at various PR:PROJECT_SUMMARY developmental stages, we employed a non-targeted metabolomics method based on PR:PROJECT_SUMMARY liquid chromatography-mass spectrometry (LC-MS). The metabolome data collection PR:PROJECT_SUMMARY began on the day of flowering (0 days post-anthesis), and continued for 7, 16, PR:PROJECT_SUMMARY 30, 50, 55, and 60 DPA. This comprehensive dataset paved the way for future PR:PROJECT_SUMMARY studies on metabolite changes and biological processes in chili peppers PR:PROJECT_SUMMARY throughout their life cycle. PR:INSTITUTE University of Alberta PR:DEPARTMENT Department of Chemistry PR:LAST_NAME Yang PR:FIRST_NAME Bowen PR:ADDRESS 11227 Saskatchewan Drive, Edmonton, Alberta, Canada T6G 2G2 PR:EMAIL by8@ualberta.ca PR:PHONE 8259758666 #STUDY ST:STUDY_TITLE Untargeted Metabolomic Profile Of Chili Pepper (Capsicum Chinensed) ST:STUDY_TITLE Developmental Cycle ST:STUDY_SUMMARY To explore the temporal dynamics of metabolites in chili peppers at various ST:STUDY_SUMMARY developmental stages, we employed a non-targeted metabolomics method based on ST:STUDY_SUMMARY liquid chromatography-mass spectrometry (LC-MS). The metabolome data collection ST:STUDY_SUMMARY began on the day of flowering (0 days post-anthesis), and continued for 7, 16, ST:STUDY_SUMMARY 30, 50, 55, and 60 DPA. This comprehensive dataset paved the way for future ST:STUDY_SUMMARY studies on metabolite changes and biological processes in chili peppers ST:STUDY_SUMMARY throughout their life cycle. ST:INSTITUTE University of Alberta ST:DEPARTMENT Department of Chemistry ST:LAST_NAME Yang ST:FIRST_NAME Bowen ST:ADDRESS 11227 Saskatchewan Drive
, Edmonton, Alberta, Canada T6G 2G2 ST:EMAIL by8@ualberta.ca ST:PHONE 8259758666 #SUBJECT SU:SUBJECT_TYPE Plant SU:SUBJECT_SPECIES Chili Pepper (Capsicum Chinensed) #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 - 20230216-M-GL-LJ-NEG1-1 day post-anthesis:0 | POS/NEG:NEG | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-NEG1-1.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-NEG1-2 day post-anthesis:0 | POS/NEG:NEG | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-NEG1-2.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-NEG1-3 day post-anthesis:0 | POS/NEG:NEG | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-NEG1-3.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-NEG2-1 day post-anthesis:7 | POS/NEG:NEG | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-NEG2-1.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-NEG2-2 day post-anthesis:7 | POS/NEG:NEG | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-NEG2-2.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-NEG2-3 day post-anthesis:7 | POS/NEG:NEG | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-NEG2-3.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-NEG3-1 day post-anthesis:16 | POS/NEG:NEG | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-NEG3-1.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-NEG3-2 day post-anthesis:16 | POS/NEG:NEG | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-NEG3-2.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-NEG3-3 day post-anthesis:16 | POS/NEG:NEG | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-NEG3-3.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-NEG4-1 day post-anthesis:30 | POS/NEG:NEG | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-NEG4-1.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-NEG4-2 day post-anthesis:30 | POS/NEG:NEG | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-NEG4-2.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-NEG4-3 day post-anthesis:30 | POS/NEG:NEG | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-NEG4-3.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-NEG5-1 day post-anthesis:50 | POS/NEG:NEG | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-NEG5-1.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-NEG5-2 day post-anthesis:50 | POS/NEG:NEG | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-NEG5-2.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-NEG5-3 day post-anthesis:50 | POS/NEG:NEG | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-NEG5-3.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-NEG6-1 day post-anthesis:55 | POS/NEG:NEG | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-NEG6-1.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-NEG6-2 day post-anthesis:55 | POS/NEG:NEG | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-NEG6-2.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-NEG6-3 day post-anthesis:55 | POS/NEG:NEG | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-NEG6-3.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-NEG7-1 day post-anthesis:60 | POS/NEG:NEG | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-NEG7-1.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-NEG7-2 day post-anthesis:60 | POS/NEG:NEG | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-NEG7-2.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-NEG7-3 day post-anthesis:60 | POS/NEG:NEG | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-NEG7-3.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-NEGQC1 day post-anthesis:QC | POS/NEG:NEG | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-NEGQC1.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-NEGQC2 day post-anthesis:QC | POS/NEG:NEG | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-NEGQC2.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-NEGQC3 day post-anthesis:QC | POS/NEG:NEG | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-NEGQC3.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-POS1-1 day post-anthesis:0 | POS/NEG:POS | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-POS1-1.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-POS1-2 day post-anthesis:0 | POS/NEG:POS | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-POS1-2.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-POS1-3 day post-anthesis:0 | POS/NEG:POS | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-POS1-3.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-POS2-1 day post-anthesis:7 | POS/NEG:POS | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-POS2-1.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-POS2-2 day post-anthesis:7 | POS/NEG:POS | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-POS2-2.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-POS2-3 day post-anthesis:7 | POS/NEG:POS | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-POS2-3.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-POS3-1 day post-anthesis:16 | POS/NEG:POS | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-POS3-1.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-POS3-2 day post-anthesis:16 | POS/NEG:POS | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-POS3-2.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-POS3-3 day post-anthesis:16 | POS/NEG:POS | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-POS3-3.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-POS4-1 day post-anthesis:30 | POS/NEG:POS | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-POS4-1.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-POS4-2 day post-anthesis:30 | POS/NEG:POS | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-POS4-2.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-POS4-3 day post-anthesis:30 | POS/NEG:POS | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-POS4-3.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-POS5-1 day post-anthesis:50 | POS/NEG:POS | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-POS5-1.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-POS5-2 day post-anthesis:50 | POS/NEG:POS | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-POS5-2.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-POS5-3 day post-anthesis:50 | POS/NEG:POS | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-POS5-3.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-POS6-1 day post-anthesis:55 | POS/NEG:POS | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-POS6-1.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-POS6-2 day post-anthesis:55 | POS/NEG:POS | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-POS6-2.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-POS6-3 day post-anthesis:55 | POS/NEG:POS | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-POS6-3.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-POS7-1 day post-anthesis:60 | POS/NEG:POS | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-POS7-1.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-POS7-2 day post-anthesis:60 | POS/NEG:POS | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-POS7-2.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-POS7-3 day post-anthesis:60 | POS/NEG:POS | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-POS7-3.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-POSQC1 day post-anthesis:QC | POS/NEG:POS | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-POSQC1.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-POSQC2 day post-anthesis:QC | POS/NEG:POS | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-POSQC2.mzML SUBJECT_SAMPLE_FACTORS - 20230216-M-GL-LJ-POSQC3 day post-anthesis:QC | POS/NEG:POS | Sample source:Capsicum Chinensed RAW_FILE_NAME(raw data file names)=20230216-M-GL-LJ-POSQC3.mzML #COLLECTION CO:COLLECTION_SUMMARY Metabolic profiling data from chili peppers (Capsicum chinese L.) was collected. CO:COLLECTION_SUMMARY Pepper seedlings were grown in a greenhouse of Peking University Institute of CO:COLLECTION_SUMMARY Advanced Agricultural Sciences with a controlled environment of 25°C CO:COLLECTION_SUMMARY temperature, a light-dark cycle of 16 hours light and 8 hours dark, and 70% CO:COLLECTION_SUMMARY relative humidity. The fruits of peppers were sampled at seven distinct time CO:COLLECTION_SUMMARY points, starting from the day of flowering, i.e. 0 day post-anthesis (DPA) CO:COLLECTION_SUMMARY during which flowers were collected. Following this, fruits were harvested on CO:COLLECTION_SUMMARY days 7, 16, 30, 50, 55, and 60 DPA. The samples were ground and freeze-dried in CO:COLLECTION_SUMMARY liquid nitrogen, followed by extraction using 1.0 mL of 70% aqueous methanol for CO:COLLECTION_SUMMARY every 50 mg of the sample, and an ultrasonic process was employed for 30 CO:COLLECTION_SUMMARY minutes. The preparation of standards was conducted as follows: a mixed standard CO:COLLECTION_SUMMARY in the range of 20-50μg/mL was prepared using methanol of MS grade. For the CO:COLLECTION_SUMMARY amino acid standard solution, a 1mg/mL stock solution was prepared in water and CO:COLLECTION_SUMMARY subsequently diluted with 50% methanol to achieve a concentration of 50μg/mL. CO:COLLECTION_SUMMARY Three biological replicates were used metabolome analysis. CO:SAMPLE_TYPE Chili Pepper (Capsicum Chinensed) #TREATMENT TR:TREATMENT_SUMMARY Metabolic profiling data from chili peppers (Capsicum chinese L.) was collected. TR:TREATMENT_SUMMARY Pepper seedlings were grown in a greenhouse of Peking University Institute of TR:TREATMENT_SUMMARY Advanced Agricultural Sciences with a controlled environment of 25°C TR:TREATMENT_SUMMARY temperature, a light-dark cycle of 16 hours light and 8 hours dark, and 70% TR:TREATMENT_SUMMARY relative humidity. The fruits of peppers were sampled at seven distinct time TR:TREATMENT_SUMMARY points, starting from the day of flowering, i.e. 0 day post-anthesis (DPA) TR:TREATMENT_SUMMARY during which flowers were collected. Following this, fruits were harvested on TR:TREATMENT_SUMMARY days 7, 16, 30, 50, 55, and 60 DPA. The samples were ground and freeze-dried in TR:TREATMENT_SUMMARY liquid nitrogen, followed by extraction using 1.0 mL of 70% aqueous methanol for TR:TREATMENT_SUMMARY every 50 mg of the sample, and an ultrasonic process was employed for 30 TR:TREATMENT_SUMMARY minutes. The preparation of standards was conducted as follows: a mixed standard TR:TREATMENT_SUMMARY in the range of 20-50μg/mL was prepared using methanol of MS grade. For the TR:TREATMENT_SUMMARY amino acid standard solution, a 1mg/mL stock solution was prepared in water and TR:TREATMENT_SUMMARY subsequently diluted with 50% methanol to achieve a concentration of 50μg/mL. TR:TREATMENT_SUMMARY Three biological replicates were used metabolome analysis. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Metabolic profiling data from chili peppers (Capsicum chinese L.) was collected. SP:SAMPLEPREP_SUMMARY Pepper seedlings were grown in a greenhouse of Peking University Institute of SP:SAMPLEPREP_SUMMARY Advanced Agricultural Sciences with a controlled environment of 25°C SP:SAMPLEPREP_SUMMARY temperature, a light-dark cycle of 16 hours light and 8 hours dark, and 70% SP:SAMPLEPREP_SUMMARY relative humidity. The fruits of peppers were sampled at seven distinct time SP:SAMPLEPREP_SUMMARY points, starting from the day of flowering, i.e. 0 day post-anthesis (DPA) SP:SAMPLEPREP_SUMMARY during which flowers were collected. Following this, fruits were harvested on SP:SAMPLEPREP_SUMMARY days 7, 16, 30, 50, 55, and 60 DPA. The samples were ground and freeze-dried in SP:SAMPLEPREP_SUMMARY liquid nitrogen, followed by extraction using 1.0 mL of 70% aqueous methanol for SP:SAMPLEPREP_SUMMARY every 50 mg of the sample, and an ultrasonic process was employed for 30 SP:SAMPLEPREP_SUMMARY minutes. The preparation of standards was conducted as follows: a mixed standard SP:SAMPLEPREP_SUMMARY in the range of 20-50μg/mL was prepared using methanol of MS grade. For the SP:SAMPLEPREP_SUMMARY amino acid standard solution, a 1mg/mL stock solution was prepared in water and SP:SAMPLEPREP_SUMMARY subsequently diluted with 50% methanol to achieve a concentration of 50μg/mL. SP:SAMPLEPREP_SUMMARY Three biological replicates were used metabolome analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Metabolic profiling data from chili peppers (Capsicum chinese L.) was collected. CH:CHROMATOGRAPHY_SUMMARY Pepper seedlings were grown in a greenhouse of Peking University Institute of CH:CHROMATOGRAPHY_SUMMARY Advanced Agricultural Sciences with a controlled environment of 25°C CH:CHROMATOGRAPHY_SUMMARY temperature, a light-dark cycle of 16 hours light and 8 hours dark, and 70% CH:CHROMATOGRAPHY_SUMMARY relative humidity. The fruits of peppers were sampled at seven distinct time CH:CHROMATOGRAPHY_SUMMARY points, starting from the day of flowering, i.e. 0 day post-anthesis (DPA) CH:CHROMATOGRAPHY_SUMMARY during which flowers were collected. Following this, fruits were harvested on CH:CHROMATOGRAPHY_SUMMARY days 7, 16, 30, 50, 55, and 60 DPA. The samples were ground and freeze-dried in CH:CHROMATOGRAPHY_SUMMARY liquid nitrogen, followed by extraction using 1.0 mL of 70% aqueous methanol for CH:CHROMATOGRAPHY_SUMMARY every 50 mg of the sample, and an ultrasonic process was employed for 30 CH:CHROMATOGRAPHY_SUMMARY minutes. The preparation of standards was conducted as follows: a mixed standard CH:CHROMATOGRAPHY_SUMMARY in the range of 20-50μg/mL was prepared using methanol of MS grade. For the CH:CHROMATOGRAPHY_SUMMARY amino acid standard solution, a 1mg/mL stock solution was prepared in water and CH:CHROMATOGRAPHY_SUMMARY subsequently diluted with 50% methanol to achieve a concentration of 50μg/mL. CH:CHROMATOGRAPHY_SUMMARY Three biological replicates were used metabolome analysis. The metabolome CH:CHROMATOGRAPHY_SUMMARY profiling was carried out using untargeted metabolomics based on liquid CH:CHROMATOGRAPHY_SUMMARY chromatography coupled with mass spectrometry (LC-MS). The samples were filtered CH:CHROMATOGRAPHY_SUMMARY through a 0.22 µm membrane and transferred into the lining tube of a sampling CH:CHROMATOGRAPHY_SUMMARY vial. Subsequent centrifugation was carried out at 12000 rcf and 4°C for 10 CH:CHROMATOGRAPHY_SUMMARY minutes. The processed samples were then analyzed using Thermo Scientific CH:CHROMATOGRAPHY_SUMMARY Orbitrap Exploris™ 240 (Thermo Fisher Scientific, USA). Chromatographic CH:CHROMATOGRAPHY_SUMMARY separation was achieved on a T3 C18 (1.7 µm, 2.1 mm × 150 mm column, USA) CH:CHROMATOGRAPHY_SUMMARY maintained at 40°C. The mobile phase consisted of A: 1% formic acid in water CH:CHROMATOGRAPHY_SUMMARY and B: 1% formic acid in acetonitrile, with a flow rate of 300 µL/min. A 3 µL CH:CHROMATOGRAPHY_SUMMARY sample was injected at an autosampler temperature of 10°C. The elution gradient CH:CHROMATOGRAPHY_SUMMARY was set as follows: 0-2.5 min, 3-10% B; 2.5-6 min, 10-44% B; 6-14 min, 44-80% B; CH:CHROMATOGRAPHY_SUMMARY 14-20 min, 80-95% B; 20-23 min, 95% B; 23-23.1 min, 95-3% B; 23.1-28 min, 3% B. CH:CHROMATOGRAPHY_SUMMARY MS was performed using both positive and negative ion scans, with a precursor CH:CHROMATOGRAPHY_SUMMARY ion scan mode. The auxiliary gas heater temperature was set at 350°C, and the CH:CHROMATOGRAPHY_SUMMARY ion transfer tube temperature was also maintained at 350°C. The sheath gas flow CH:CHROMATOGRAPHY_SUMMARY rate and auxiliary gas flow rate were set to 35 arb and 15 arb, respectively. CH:CHROMATOGRAPHY_SUMMARY The voltages were set to 3.5 KV for the positive spectrum and 3.2 KV for the CH:CHROMATOGRAPHY_SUMMARY negative spectrum. For MS1, the scan resolution was 60000, with a scan range of CH:CHROMATOGRAPHY_SUMMARY 80-1200. For MS2, the scan resolution was 15000, with a stepped collision energy CH:CHROMATOGRAPHY_SUMMARY of 20, 40, and 60 eV. Metabolite identification and quantification were CH:CHROMATOGRAPHY_SUMMARY performed using the Compound Discoverer software 3.3 (Thermo Fisher Scientific, CH:CHROMATOGRAPHY_SUMMARY USA). CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity H-Class CH:COLUMN_NAME Waters ACQUITY UPLC HSS T3 (150 x 2.1mm, 1.8um) CH:SOLVENT_A 100% Water; 1% Formic Acid CH:SOLVENT_B 100% Acetonitrile; 1% Formic Acid CH:FLOW_GRADIENT 0-2.5 min，3-10% B；2.5-6 min，10-44% B；6-14 min，44-80% B；14-20 CH:FLOW_GRADIENT min，80-95% B；20-23 min，95% B；23-23.1 min，95-3% B；23.1-28 min，3% B CH:FLOW_RATE 300 μL/min CH:COLUMN_TEMPERATURE 40℃ #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Orbitrap Exploris™ 240 Mass Spectrometer MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS The metabolome profiling was carried out using untargeted metabolomics based on MS:MS_COMMENTS liquid chromatography coupled with mass spectrometry (LC-MS), with data MS:MS_COMMENTS collected in positive and negative modes respectively to improve coverage. The MS:MS_COMMENTS samples were filtered through a 0.22 µm membrane and transferred into the MS:MS_COMMENTS lining tube of a sampling vial. Subsequent centrifugation was carried out at MS:MS_COMMENTS 12000 rcf and 4°C for 10 minutes. The processed samples were then analyzed MS:MS_COMMENTS using Thermo Scientific Orbitrap Exploris™ 240 (Thermo Fisher Scientific, MS:MS_COMMENTS USA). Chromatographic separation was achieved on a T3 C18 (1.7 µm, 2.1 mm × MS:MS_COMMENTS 150 mm column, USA) maintained at 40°C. The mobile phase consisted of A: 1% MS:MS_COMMENTS formic acid in water and B: 1% formic acid in acetonitrile, with a flow rate of MS:MS_COMMENTS 300 µL/min. A 3 µL sample was injected at an autosampler temperature of 10°C. MS:MS_COMMENTS The elution gradient was set as follows: 0-2.5 min, 3-10% B; 2.5-6 min, 10-44% MS:MS_COMMENTS B; 6-14 min, 44-80% B; 14-20 min, 80-95% B; 20-23 min, 95% B; 23-23.1 min, 95-3% MS:MS_COMMENTS B; 23.1-28 min, 3% B. MS was performed using both positive and negative ion MS:MS_COMMENTS scans, with a precursor ion scan mode. The auxiliary gas heater temperature was MS:MS_COMMENTS set at 350°C, and the ion transfer tube temperature was also maintained at MS:MS_COMMENTS 350°C. The sheath gas flow rate and auxiliary gas flow rate were set to 35 arb MS:MS_COMMENTS and 15 arb, respectively. The voltages were set to 3.5 KV for the positive MS:MS_COMMENTS spectrum and 3.2 KV for the negative spectrum. For MS1, the scan resolution was MS:MS_COMMENTS 60000, with a scan range of 80-1200. For MS2, the scan resolution was 15000, MS:MS_COMMENTS with a stepped collision energy of 20, 40, and 60 eV. Metabolite identification MS:MS_COMMENTS and quantification were performed using the Compound Discoverer software 3.3 MS:MS_COMMENTS (Thermo Fisher Scientific, USA). #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples 20230216-M-GL-LJ-POS1-1 20230216-M-GL-LJ-POS1-2 20230216-M-GL-LJ-POS1-3 20230216-M-GL-LJ-POS2-1 20230216-M-GL-LJ-POS2-2 20230216-M-GL-LJ-POS2-3 20230216-M-GL-LJ-POS3-1 20230216-M-GL-LJ-POS3-2 20230216-M-GL-LJ-POS3-3 20230216-M-GL-LJ-POS4-1 20230216-M-GL-LJ-POS4-2 20230216-M-GL-LJ-POS4-3 20230216-M-GL-LJ-POS5-1 20230216-M-GL-LJ-POS5-2 20230216-M-GL-LJ-POS5-3 20230216-M-GL-LJ-POS6-1 20230216-M-GL-LJ-POS6-2 20230216-M-GL-LJ-POS6-3 20230216-M-GL-LJ-POS7-1 20230216-M-GL-LJ-POS7-2 20230216-M-GL-LJ-POS7-3 20230216-M-GL-LJ-POSQC1 20230216-M-GL-LJ-POSQC2 20230216-M-GL-LJ-POSQC3 20230216-M-GL-LJ-NEG1-1 20230216-M-GL-LJ-NEG1-2 20230216-M-GL-LJ-NEG1-3 20230216-M-GL-LJ-NEG2-1 20230216-M-GL-LJ-NEG2-2 20230216-M-GL-LJ-NEG2-3 20230216-M-GL-LJ-NEG3-1 20230216-M-GL-LJ-NEG3-2 20230216-M-GL-LJ-NEG3-3 20230216-M-GL-LJ-NEG4-1 20230216-M-GL-LJ-NEG4-2 20230216-M-GL-LJ-NEG4-3 20230216-M-GL-LJ-NEG5-1 20230216-M-GL-LJ-NEG5-2 20230216-M-GL-LJ-NEG5-3 20230216-M-GL-LJ-NEG6-1 20230216-M-GL-LJ-NEG6-2 20230216-M-GL-LJ-NEG6-3 20230216-M-GL-LJ-NEG7-1 20230216-M-GL-LJ-NEG7-2 20230216-M-GL-LJ-NEG7-3 20230216-M-GL-LJ-NEGQC1 20230216-M-GL-LJ-NEGQC2 20230216-M-GL-LJ-NEGQC3 Factors day post-anthesis:0 | POS/NEG:POS | Sample source:Capsicum Chinensed day post-anthesis:0 | POS/NEG:POS | Sample source:Capsicum Chinensed day post-anthesis:0 | POS/NEG:POS | Sample source:Capsicum Chinensed day post-anthesis:7 | POS/NEG:POS | Sample source:Capsicum Chinensed day post-anthesis:7 | POS/NEG:POS | Sample source:Capsicum Chinensed day post-anthesis:7 | POS/NEG:POS | Sample source:Capsicum Chinensed day post-anthesis:16 | POS/NEG:POS | Sample source:Capsicum Chinensed day post-anthesis:16 | POS/NEG:POS | Sample source:Capsicum Chinensed day post-anthesis:16 | POS/NEG:POS | Sample source:Capsicum Chinensed day post-anthesis:30 | POS/NEG:POS | Sample source:Capsicum Chinensed day post-anthesis:30 | POS/NEG:POS | Sample source:Capsicum Chinensed day post-anthesis:30 | POS/NEG:POS | Sample source:Capsicum Chinensed day post-anthesis:50 | POS/NEG:POS | Sample source:Capsicum Chinensed day post-anthesis:50 | POS/NEG:POS | Sample source:Capsicum Chinensed day post-anthesis:50 | POS/NEG:POS | Sample source:Capsicum Chinensed day post-anthesis:55 | POS/NEG:POS | Sample source:Capsicum Chinensed day post-anthesis:55 | POS/NEG:POS | Sample source:Capsicum Chinensed day post-anthesis:55 | POS/NEG:POS | Sample source:Capsicum Chinensed day post-anthesis:60 | POS/NEG:POS | Sample source:Capsicum Chinensed day post-anthesis:60 | POS/NEG:POS | Sample source:Capsicum Chinensed day post-anthesis:60 | POS/NEG:POS | Sample source:Capsicum Chinensed day post-anthesis:QC | POS/NEG:POS | Sample source:Capsicum Chinensed day post-anthesis:QC | POS/NEG:POS | Sample source:Capsicum Chinensed day post-anthesis:QC | POS/NEG:POS | Sample source:Capsicum Chinensed day post-anthesis:0 | POS/NEG:NEG | Sample source:Capsicum Chinensed day post-anthesis:0 | POS/NEG:NEG | Sample source:Capsicum Chinensed day post-anthesis:0 | POS/NEG:NEG | Sample source:Capsicum Chinensed day post-anthesis:7 | POS/NEG:NEG | Sample source:Capsicum Chinensed day post-anthesis:7 | POS/NEG:NEG | Sample source:Capsicum Chinensed day post-anthesis:7 | POS/NEG:NEG | Sample source:Capsicum Chinensed day post-anthesis:16 | POS/NEG:NEG | Sample source:Capsicum Chinensed day post-anthesis:16 | POS/NEG:NEG | Sample source:Capsicum Chinensed day post-anthesis:16 | POS/NEG:NEG | Sample source:Capsicum Chinensed day post-anthesis:30 | POS/NEG:NEG | Sample source:Capsicum Chinensed day post-anthesis:30 | POS/NEG:NEG | Sample source:Capsicum Chinensed day post-anthesis:30 | POS/NEG:NEG | Sample source:Capsicum Chinensed day post-anthesis:50 | POS/NEG:NEG | Sample source:Capsicum Chinensed day post-anthesis:50 | POS/NEG:NEG | Sample source:Capsicum Chinensed day post-anthesis:50 | POS/NEG:NEG | Sample source:Capsicum Chinensed day post-anthesis:55 | POS/NEG:NEG | Sample source:Capsicum Chinensed day post-anthesis:55 | POS/NEG:NEG | Sample source:Capsicum Chinensed day post-anthesis:55 | POS/NEG:NEG | Sample source:Capsicum Chinensed day post-anthesis:60 | POS/NEG:NEG | Sample source:Capsicum Chinensed day post-anthesis:60 | POS/NEG:NEG | Sample source:Capsicum Chinensed day post-anthesis:60 | POS/NEG:NEG | Sample source:Capsicum Chinensed day post-anthesis:QC | POS/NEG:NEG | Sample source:Capsicum Chinensed day post-anthesis:QC | POS/NEG:NEG | Sample source:Capsicum Chinensed day post-anthesis:QC | POS/NEG:NEG | Sample source:Capsicum Chinensed Capsaicin 36562908.65 65443852.91 52407751.64 103590830.5 505037688.6 1329677669 17661644123 5868812174 14216880719 57539082618 63330226950 62579371543 58409287708 39050369659 49121737834 50535229231 46884025380 52987546466 45649906187 62634383133 67491843814 43907739223 43756007895 43907550158 152863.9578 164644.4872 156687.1996 142298.0597 142903.8621 743662.9217 17480046.96 4565447.027 12680389.52 145500859.5 192532356.9 180772040.5 155538866.6 66208916.65 103047710.1 108726284.9 94531651.99 125692545.5 93077018.87 203890250.5 234622964.8 85183529.36 87424147.76 85181695.04 Dihydrocapsaicin 19114202.07 32533867.01 24912735.92 47784767.01 246674261.9 662476444 7533189368 2601073816 5619178211 32967475375 37066234341 36858678022 36763159911 25004716965 29522999336 28633240574 25604074539 35440527423 26882064159 39767521725 48579626550 26210990780 25319726117 26214459579 105788.7207 114972.879 110694.9431 83976.9194 86391.3335 267177.1651 5931424.58 1866035.183 4450736.874 66425811.18 85706779.91 82946269.36 78541378.16 32052665.15 53253779.91 50036162.49 39720905.8 74480935.29 43979669.22 108059351.5 118401474.6 42575722.11 43521628.22 42567023.07 Nonivamide 3550189.332 10364535.28 4205339.038 14139303.73 65052816.02 138445823.1 2312090500 1169339933 1890170369 8224212374 9433999720 9540408289 10196315284 5927354846 8991734209 9084743496 6006586710 10176427992 7615603712 16480713849 15840414128 6840832491 6688987301 6838132395 Oleamide 59770112 56862794.62 63809810.39 143933378.2 137450577.7 160647129.8 236809425 163590510 99878232.4 6944070502 5892795011 9002524427 8470942382 4754031434 7172942651 6450646082 8728968241 8165608408 5672999573 8338133187 10047505254 4974593179 4942808014 4975059221 Stearamide 41998390.91 41598003.65 48205802.63 99991930.6 101334698.4 123883277.6 131738015.1 93804984.03 52106148.07 4326141322 3361695035 5665137165 6135233686 3090122359 5003818503 4841706396 5745176228 6788937814 4114687191 6482488020 7564360937 3434519818 3334662107 3434135219 Caffeoyl putrescin (isomer of 1059) 60454172460 59265371526 58391968001 16346282705 10637334184 11244875115 17079219484 24971873610 10747645336 4547253742 7647471836 5402982524 1496439961 804639590 1472680115 1186624244 869335836.3 925855992.1 455349844.1 771628783.9 1534700814 20153018529 19214968753 20137622263 4-Acetamidobutanoic acid 14441885916 14712811755 13084167793 6472731806 6677855557 5754848343 5939279096 5694561366 4548354595 5458453121 6455411024 5219131224 3515209421 4185314379 2984990957 4129130383 4205351406 2781296605 5211687861 2523680669 2019519418 6358013356 6548338459 6374335668 HomodihydrocapsaicinI 1578555.442 3415763.238 1783356.334 3098845.409 22971523.21 56215180.15 1325846749 680727917.8 1081193979 4003934052 4711245128 4877961809 4975009072 2897830961 4295713593 4607735133 2946708298 5239634497 3929904660 7678860639 7310939277 3344388393 3365563049 3344535593 105162.167 112398.2052 109206.7175 104128.1553 103712.9203 103900.0845 661583.0206 290409.7018 480782.4181 3672140.269 4257396.354 3752545.726 3639512.264 2155052.448 3331271.168 3608610.848 2433753.514 4219671.592 3450170.462 7352536.572 6792730.445 2241327.671 2210269.132 2241812.364 Homocapsaicin 542038.198 1272938.009 969851.293 2410670.405 19917716.6 65379068.78 996127180.3 307489750.5 627313744.9 4071915223 4461471330 4479728169 4364454996 2137516823 3066492686 3760973236 2898041508 3712582131 2724408200 5575310614 5611926381 2725397342 2705798029 2725197703 168631.0362 172597.9582 180322.0941 140651.1279 137345.6846 147656.165 574151.8197 122106.1591 260733.1742 3439934.193 3787451.138 4085281.259 3654118.292 1538439.061 2090968.806 3053801.486 2022941.583 3028386.727 1852753.924 5015796.937 5448085.598 1991200.891 1775267.831 1997137.677 Isoleucine 12956988443 14806710275 16228975637 2313596911 2472352675 3016229929 4309807225 1881533900 1813257065 3272795141 2775150019 3722883033 2896768757 2232090991 2758849534 2382773968 2746419166 3032845910 6057647504 5848992839 6777346941 7653866485 6213776136 7801040377 Choline 5885481737 5836639952 4804974341 5134944785 4648001272 3902592178 3586502867 3405570202 3033117327 3503906814 3115171108 3349346423 2338219036 2093063887 2051882191 1681128073 2165233919 2083193047 3603871725 3137427964 1999395585 3617279787 3716713818 3624169688 Tropine 141343198.7 135603080.8 124711881.3 3994051168 3272560744 3733173877 4236746969 4011004592 2637058663 3302750572 3412782760 3213447996 1139448486 1942598331 1352924161 2177133436 1729292831 1547597355 2025563169 1261911326 1404446817 1838845276 1906997157 1843811179 Pheophorbide A 312009188.8 1483784723 209897540.1 348880617.2 9182275.662 13611758.11 2026389812 1848533281 2011028249 3811859017 4093458686 3177297014 569531422.3 339955601.2 684504224.1 170534601 560681893.4 305147685.3 34781753.64 52057832.03 40251767.38 1284722752 1153594801 1277676707 4-Methoxybenzaldehyde 2029082.542 4093305.596 8528851.849 3998623.391 14880802.06 41590055.32 452512369 158097946.5 254739211 2274236693 3362326408 2855591712 3014091099 1770730339 2639308524 1882736577 2097580108 3234452638 2091076193 3599426758 4117176732 1939499266 2068051905 1932459387 L-Glutamine 644077575.8 586154073.7 577096733.5 950097941.2 1533585386 479300380.8 1444258101 1235931106 1770919629 3336450492 3315724727 2493918941 3650454248 2544144660 2069132843 3727279225 3391398455 3143111913 2092083367 1711663110 2349866621 1575186555 1288772825 1557677410 Valine 2817936049 3063557728 2530484020 1315457832 1247363300 1142779618 1455800869 1295590612 1213767659 2642277586 2308859611 2255497880 2314333048 1793190459 1798656794 2136101987 2193427830 2045358410 2778814435 2444665901 2345994141 1997261767 2139891605 2007364364 L-Phenylalanine 13026186793 13457241230 13101563636 1688202757 1637776624 1953013056 1033973300 1096616594 918557961.5 2045022334 1288633255 2061058810 2253330944 1231511936 1830643538 4716441704 4300758426 5823420744 9903995996 10824887288 11058893156 6934027750 6654946363 6937284961 295330212.8 312446529.3 294444366.4 23828227.1 22985544.21 27071200.12 13700347.07 14871895.94 12618312.83 29537954.38 18326715.96 28973901.22 33068160.26 16793379.63 25295849.53 77861916.2 66426005.68 93681133.78 195106061.4 209403709.8 203412293.6 112803374.8 114320443.3 112806604.4 1-Dodecyl-2-pyrrolidinone 29344788.71 30783992.46 29553999.09 44701961.6 43739395.04 48011362.97 268722666.1 259624352.9 238566970.1 1162761737 1429327020 2042392033 2793175789 1548297742 2304706399 1731457149 2089868339 1559104686 1250227949 1536469171 2224079980 1190771034 1190996417 1190770868 Feruloyl putrescine (isomer of 1173) 4717828823 4881415787 4814848394 1834657869 2471767932 2200545068 4151035674 3510775399 2327575961 1883933101 2067780834 1746351879 635481540.1 728627871.8 822068092.9 370299784.6 418439733.8 586551187.9 336442495.7 449721116.1 637432421.1 2337953776 2204721283 2338669987 Hexadecanamide 30534106.63 32134381.28 32160507.05 48708685.13 46373373.12 55292288.7 274912308 274538355.5 233484188.9 1044047824 1103725471 1707298792 3076770866 1631898036 2356953723 1693672897 1940553600 1707638181 1220674156 1588784997 2087654823 1159778411 1182977421 1159672316 Quercetin 119474347.3 126877851.6 113286935.3 418227702.3 282622802.3 187049657.9 2212237869 2635214774 1664296456 1734700354 1661083774 1206245223 379355817.1 415318177.4 294124425.2 446890620.8 306024287.2 271966495.8 361770839.3 348712799.5 281345758.8 836415418.5 835598542.3 836391518.8 trans-3-Indoleacrylic acid 2085147183 2177049795 2047679119 202778384.7 232821501 297270799.9 763238983.2 987471433.4 690058179 966867551 688119052.5 1139507671 546919544.1 528793189.8 577715481.3 1208214134 1178316887 1401204978 1338761811 1428197747 1565677501 1264773359 1212158799 1265891550 Hydrocortisone 17-Butyrate 63437856.98 127301043.4 108451845.3 2265576.391 2192907.397 2732174.211 601276991.5 531805722.1 554091454.1 1038897238 996547603.3 1131951497 442206067.3 365894417.5 423362868.1 125727080.3 147793791.2 130735662 172920916.4 247060527.7 191526422.1 500711292.7 488275728 500161974.5 52935461.79 70671112.53 60590488.3 8985429.394 3995565.176 5309747.705 764774058.8 806362232.9 855210691.7 1103062420 1175908704 1359326881 374823439.7 310095598.5 364651111.5 80571155.88 103605228.9 84814625.07 105278535.7 172001893.9 132857630.8 422656568.7 431926502.3 422621480.7 DL-Tryptophan 2020743196 2118893904 2007262433 191559149.9 225241916.4 290458758 712854227.2 1007017448 664183894.3 952557793.3 671127783.8 1089835008 515958491.9 517392128.9 559326950.6 1175462882 1167775215 1279558675 1318425583 1399113244 1487841673 1227842172 1159046292 1230338811 32335054.39 36646590.98 40232579.79 3501242.818 4459215.418 5475829.926 14595407.84 24088182.24 14422141.48 21091325.01 13757041.76 23156813.22 10647340.89 11421944.64 10906036.67 25269247.84 28222224.43 31300061.02 27550843.71 27128390.25 32337866.31 23627428.78 25676171.08 23572702.56 L-Tyrosine 4972604646 4962833552 4738348458 406070113.6 373388465.5 395781331.8 413423659.4 394854055.9 323247343.9 1083557653 691672178.8 1058858361 540248213 348553951.1 434721054.4 888908511.7 820810204.9 965960478.5 2067704665 1598393625 1760882715 1675330970 1785555563 1680570341 142288768.8 154831982.9 146240032.1 10003618.08 10541730.56 12038143.11 11873147.41 11953513.97 10897555.15 35927414.74 21736937.56 38749318.51 19759360.65 12803856.17 16827960.8 30088579.42 26847681.53 34911539.33 66065648.28 55036791.59 61664831.92 55130099.42 57445090.31 55145488.4 L-Pyroglutamic acid 168068243.2 175348214.8 161267884.9 413079640.9 603978920.8 188862425.9 634072400.6 566691924.5 762479316.7 1274369565 1291478062 1009471021 1412322357 1015808001 851495957.5 1430420840 1306868804 1250820540 1289510131 640659408.9 888535865.2 632882443.7 498841511.3 624824184 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylideneamin 37053128.06 34184441.79 35199676.77 512503697.8 430227532.7 291233255.8 1155533094 1025366231 791204113.9 1245040237 1018237995 920369454.2 298724282 298520115.3 328895294.3 158378132.5 173520699.6 195841034.1 113085364.1 126980323.9 116235306 323317078 340531959.7 325998257.1 Flemistrictin E 2864535.892 3221362.463 3392125.87 3766257.742 4166292.525 3757915.355 18121963.68 14969986.13 18793472.16 813113238.6 644634855.9 905671047.9 627013756.7 1017621069 725419366.6 473514733.8 659661153.4 486040147.6 476603406.1 361242155 482924445.5 353041759.1 342591979.7 352742581.5 (1r,3R,4s,5S)-4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3,5-trihydroxycyclohexane-1-carboxylic acid 1441518257 1386497742 1417323558 1403249222 1205775316 1037631112 2532842192 3033065399 1978246652 1075972779 1355337576 892528687.9 385171056 641840221.6 537782224.2 638938811.2 387240321.4 295864811 427441512.9 385161776.1 408975073.4 1233805955 1195674614 1233769806 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one 95251614.51 114731453.6 92963912.52 302038622.8 206205583 128027238.4 1540325413 1872511429 1199518275 1224461698 1194277813 846498184.8 262139121.1 272449457.7 199377870.3 307134669.1 208724100.1 186954452.9 242364699.8 235993407.9 194960300.1 592330348.8 581284664.2 592177585.2 Proline 9329929484 8766494561 7796640680 2362797923 2874019467 1876442771 355829935.7 353992523.9 419315642.5 764297560 457718225.1 814319483.2 1389668550 756105024.7 783529021.1 2657200404 2467167024 1794644442 3110689179 2896573212 4436092071 3199164419 2618930580 3151059478 Tridemorph 17748792.8 22242059.02 15073902.04 28944262.65 63499994.72 33626875.22 41014452.15 41649460.11 24894079.1 677101533 565340187.6 808560095.2 1044940792 544777174.5 881272252.2 1005503528 977345575 1279100159 839227653 1423576180 1409641161 612630036.7 611980183 612624051.5 Adenosine 8095310564 8772225489 8573281372 4576994332 3876234416 3881193347 652170009.6 567923695 993680632 856609941.3 569424582.9 786619887.5 225731778.8 267748944 220906451.2 458824450 480904644.3 386570547.5 4466824683 4309094939 4129840955 3086375637 3114836229 3087540890 166127057.5 170120675.1 163639145.2 63317078.23 54217558.87 60836224.5 7690026.325 6740228.522 14634783.22 11840427.61 7082972.59 11188196.87 2211832.702 2597871.923 2278588.63 4531698.836 4602189.698 3871587.044 74095065.02 68502876.46 75475204.67 56100113.54 56014079.63 56099423.53 Brosimacutin C 2439057.495 1842356.066 1899299.557 2857896.439 2906884.592 2955601.625 12222542.11 10307643.25 14318725.08 669453767.1 523047218 771040049.1 522192122.7 864106619.2 619502972.1 390899710.8 562309713.1 407979834.1 394280072.9 303444724.1 417163137.8 279546487.9 277024102.3 279504192.8 271877.571 291074.1391 253852.7831 202081.9142 185435.8104 123787.8134 143778.67 131055.1579 129919.4393 6569149.853 5521658.765 6778158.186 2947041.006 1419415.116 5115328.064 3799730.549 5191516.258 3614533.486 2885554.063 1844903.703 1877570.948 2407610.632 1889544.202 2360785.539 Tranexamic Acid 4724606.277 7901435.056 6184997.074 1989979378 1559583257 2117052201 2136523718 1796006931 2033446130 502791381.9 533692298.9 716629252.2 172333450.9 163813021.2 200527302.8 173269020.3 234851038.5 162694457.3 105393961.6 205559525.2 122525446.6 497174617.9 544560953.3 500948696.9 WLH 10158156 13128293.49 11016350.09 2517036.013 1003565.368 2263515.556 385806139.7 416727390.2 471846005 726339402.8 656809925.3 683917147 373731152.1 306772982.6 407175307.3 115094778.5 126330882.7 112676055 150104297.4 196660691.2 154937157.2 338171456.2 322208589.6 337678924.4 Resiniferatoxin 23993688.6 123545762.2 12184816.05 716360014.9 5048628.507 20278994.55 610353535.7 666393537.5 657931282.1 667864205.9 656027519 662218622.1 542338641.7 446485002.4 573190645.7 210763083.2 737595448.8 352905511.9 28711650.24 46808580.78 36543766.75 878787692.3 912926526.4 875211596.6 Pyridoxine + O-Hex 109166198.2 112078581.5 116398280.6 199823582.4 204269761.1 184546984.7 326497462.4 333919935.7 313136510.4 581184181.6 642752031.9 640082011.2 1005512488 867113928.1 1054174697 1059184589 937398013.3 1117984886 646438150 893534010.3 858086875.9 557091871.8 505000638.3 560674732.9 2-benzyl-6-hydroxy-2-azabicyclo[2.2.2]octan-3-one 323867843.1 283435531 322088742.2 318162939.5 347040611.1 439525185.9 598910448.1 540943064.4 294494249.1 615580946.6 702930633.2 598765811.7 260893612.2 256633119.3 280563462.5 393166141.1 260109897.7 295789670 336149876 391067762.8 391180049.2 390964035.3 384134102.4 391012127.3 7-Hydroxycoumarine 869759805.2 859395519.9 882270360.5 888364685.1 752916661.2 644609389.6 1550539219 1852332556 1229882754 703788125.4 871270068.9 587763509.5 260771554 420883864.9 357613888.2 422094479 259729170.2 201965204.5 275485138.4 253083787.5 268374224 790528287.6 765010459.4 790360628.3 DL-Arginine 1013736332 947886959.4 785601781.3 133210457.5 162859237 149975304.9 115913357.8 101049684.1 156429230.7 522346525 376694411.3 470853708.6 1989338333 575327576.2 649460659.3 1472340484 1551233169 1590817966 1375764736 1590219654 2216651011 847138912.1 954895650.6 859590623 36022903.33 37213240.91 38055728.76 3330374.529 4296209.409 5358478.308 2845491.424 3220464.321 4546062.197 13997626.61 11712475.67 16720529.7 78290649.18 20402701.09 24935375.08 42163787.22 47338837.19 55216335.65 35074501.34 49160417.45 73741341.6 28041537.33 29828832.2 28050448.79 N6,N6,N6-Trimethyl-L-lysine 464153494.7 383448480.5 393547913.1 453323525.9 340909889.6 411577169.5 437794335.4 382100364.1 519020053.4 454048960.1 602649671.4 464157458.5 525704785.5 512503255.4 460634047.8 583545828.3 543452691.2 532786043.3 666087731 573827606.1 507738281.1 515857047.9 523737248.3 516437215.2 Dodecyltrimethylammonium 262594.2491 1021315.311 1451231.356 952684.5704 2981051.639 5538081.014 19277133.68 4704004.46 7880012.363 389961128.9 332873112.7 454279814.1 916957205.2 515859115.8 749046083 1032138328 920067319.6 973791150 814860281 1551379215 1393848725 519096265.9 517518987.7 519096064.5 D-(+)-Maltose 9234807.252 5436080.941 5925944.348 201642194.8 267045463.1 143131484.5 422661898.9 343580420.5 434238875 457884423.9 358785320.6 448731578.2 949755179.3 859009012.4 791391728.4 661099884.3 546402914.1 508173293 143803043.7 51258796.23 59300871.1 395087951 373347819.3 391781112.5 2784064.415 2809252.867 2334538.637 5288005.89 3937851.066 4646429.996 3308448.702 2991149.057 5932455.119 4595569.239 3884484.848 3152650.397 6431225.609 5882630.202 3361085.794 7802247.766 3974531.078 3990427.775 6383326.31 3596019.391 3336323.295 3544225.492 3688207.011 3553709.39 Oleandrin 355835524.3 382641818 345315905.7 262413706.9 277670809.7 269543557.1 457508878.8 466290852.1 527354619.1 536496844.4 513533082.5 436301849.3 262947494.5 335797807.5 230295094.6 286493380.9 261287618.7 255382996.4 304162865.9 332670834.6 302110312.5 386057009.5 391654284.1 386080477.6 3040764.171 3394241.318 3639021.66 296023.678 228700.3932 428293.7125 90048.09318 84706.66559 89285.11342 80980.3986 82655.46695 89636.85316 86479.13618 78172.57741 86468.99898 77420.93436 75920.9553 83480.14344 100204.5184 586852.8482 623804.0764 597722.3952 671914.7847 595334.4955 Spermidine 1025809769 1049069928 929835564.5 680004553.4 730332958.7 777781317.8 787550200.9 724982704 673646502.9 516768727.2 527629889.2 398876553.1 277502051.7 234058221.4 268227127.8 427905411.7 358434761.7 330344258 348884780.1 287053335.8 222432072.4 514552510.9 518663688.9 514692923 L-Glutathione (reduced) 1431626.364 1545695.574 1575986.733 4564660.026 7846140.524 3173005.92 5984699.126 7322050.226 10459087.6 376685354 420214634.4 390931505.5 1288537498 1303069556 1390388471 967697557.4 974741287.8 826027905.4 71093298.65 45091344.59 36614106.36 259537078.9 268047632.2 259387967.2 1075808.961 1296927.907 1512929.396 2583597.761 2415904.59 3396517.393 2669172.963 3108956.414 3105548.529 94242261.92 113730794.7 108075116.3 265770256.8 255339443.9 289195870 184248760.7 209872847.1 176506241.2 6232501.93 8754206.704 8345273.221 64028891.85 62985819.13 64116290.23 PV8 4608252.521 4324978.109 4766954.013 9086130.594 9425069.193 10226395.48 44934198.71 17297492.36 29036124.81 278752561.9 320476574.1 386670729.3 385426958.3 124661206.1 259135270.6 170101721 190858744.7 223179184.2 130215138.3 353186424 522940433.6 183023434.2 181644485.8 183016337 LPC 18:2 488173726.8 496996875.4 466938716.6 4370835778 3928860727 4324780226 954373330.5 866672466.3 818688914 380573565.6 578561115.3 369049488.7 257867231.7 189159501.5 228140427.6 200680184.8 202703342.4 218208644.7 135192200.9 44843652.64 93215882.75 628288180.5 612318557.2 627925285.4 MDPV 424759.0666 356782.1839 396021.6172 283956.8753 775270.9467 2712920.139 69868335.79 19338064.71 73592576.65 352965961.2 409903518.9 368986181.5 267368742.5 85947771.27 165087407.6 164718026.9 142454239.4 254095280.6 120275284.5 329226567.5 338641312.2 169598183 168112666.9 169594280 1,3-Dimethylbutylamine 7883145.076 9000273.208 9178998.792 310542.0075 1275490.905 1387405.05 21160740.4 5907348.494 17939541.5 254815724.5 253969756.1 307676906 269958241.3 182632714.9 195756589.3 174147134 221299778 229169624.7 134664429 207492292.2 269635705.2 133703088.7 133398593 133716647.1 OPEO 13557965.36 17543762.19 14338793.34 2372566.733 1967259.226 2157876.433 189357375.7 189505590.7 208440749.1 256056728.9 263295532.5 300977842.9 78394858.78 62705566.18 74612209.91 16538428.12 20337802.71 17625304.15 22942082.56 34478690.16 28638877.31 97175689.5 92581540.62 96998496.22 4-AMINOBUTANOATE 856651941.8 902297684.9 800060168.5 769486463.7 525430151.1 601407181.8 215804290.1 175072817.4 252693184.5 341080753 290263879 280031568.2 370426544.3 218640081.8 258248044.1 231655780.9 248434905.2 233639931.9 930121145 965098637.4 1016056900 481871862.6 499506388.4 483019282.2 DL-Stachydrine 28417123.85 42500672.47 22956665.55 228722463.2 152202373 185925850.5 293718366.6 173907833.6 226714016.6 274038332.5 178161996.3 270003847 294573345.3 180632820.4 242254491.8 314718676.2 346570253.2 236111834.3 218688175.3 321865438.5 180383915 181034589.3 185747120.7 181412248.4 Dobutamine 109585.9562 112998.8259 108441.1316 135642.6288 706284.1295 1840571.301 35254067.02 8386586.355 30458680.25 233361074.1 255990817.5 241810520.8 192395284.2 75851827.01 124140221.8 144558880.2 116725689.5 162986585.6 107649293 254479369.5 294556544.2 125355213.6 119547592.2 125271783.3 PC(16:0/0:0) 1068036564 1066604366 1047406600 394729439.2 351494668.8 390549475.6 312116691.6 290473886.7 255631573 186731927.7 172873755.8 234933365.8 157761431.6 158987097.2 140047077.7 115115652.1 200549213.8 142196892.7 782315931.9 223693071.5 525371391.9 388911964 376104960.4 388615817 (1aR,2E,4aR,6S,7S,7aR,8R,11aS)-1,1,3,6-Tetramethyl-9-methylene-4-oxo-1,1a,4,5,6,7,7a,8,9,10,11,11a-dodecahydro-4aH-cyclopenta[a]cyclopropa[f][11]annulene-4a,7,8-triyl triacetate 1607326.519 5151842.781 7927328.392 1109051.521 1495571.765 1592904.269 3353640.267 2264455.793 2212977.142 144032649.5 98829185.17 231190399.6 189544288.9 274680251.6 311778337.6 281757413.8 277051792.4 209887666.7 214360670.3 155663865.5 140164779.1 122757345.8 124331851.5 122766873.4 NCGC00169550-02!(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide [IIN-based: Match] 1153034547 1137477253 1152094364 45145891.55 44697236.42 81461233.1 23073124.31 21579722.41 10289851.61 217212337.5 479502145.7 221185837.6 159496088.2 78146788.42 100793231.7 87266593.71 49914912.91 107914656.5 77936201.42 87712527.09 129823740.5 333143828.3 328921738.9 333057666.6 Putrescine 240962249 262355420.8 227921236.5 213180383.1 286383285.2 259220150.6 347805366.8 340590106 428242353.1 323199211.8 293038803.3 206977052.2 132762743.7 74544666.86 71695679.4 42541445.57 60358634.61 41116866.01 21397261.85 18550796.23 15970323.53 180104512.3 187302082.4 180341853.8 (1S,4S,5R,9R,13S)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0a,a.0,a]hexadec-10-ene-5-carboxylic acid 1359904846 1397896043 1307712074 754321252.3 679630656.1 722049758.8 209978415.8 356228970.9 308735659.6 226713445.1 237594799.5 205850993.3 76021443.89 79364618.67 86705663.92 78298167.11 94265740.4 77666460.42 48875258.37 159083868.9 81041186.48 484818911.3 455993099.8 484668050.5 Pantothenic acid 79853654.3 68833848.68 73198561.08 111066405.9 108243869.7 109258530.2 102069712.7 91468851.4 98336460.59 209840045.4 194267410.2 197041217.9 176254112.2 158413424.2 193590086.8 181129591.7 162732319.7 164220617.3 145516654.9 165865637.4 156816871.3 136813251.3 129797081.7 136780707.1 127735846.9 132781566.2 133933719.2 149361120.9 142526186.5 143548367.7 129054664.9 115264579.2 125571728.2 294138408.3 284804110.9 273434951.8 248211793.6 214456971.3 244531724.5 242233982.6 234728580.6 227456516 242005461.2 246516385.4 231920137.4 212879614.2 216316576.9 212875717.4 2-(hydroxymethyl)-6-{5-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy}oxane-3,4,5-triol 1086721.961 1050444.582 1032704.148 763820.1421 940132.1765 975870.6461 6292216.336 5433343.874 6770220.033 197111626.7 149466961.7 194527862.3 149299759.7 237210788.5 173623972.3 105081124.3 134959369.2 114501150.2 93360684.89 72700463.77 87758507.69 65671243.51 63697230.49 65633611.92 Agmatine 548194896.5 596490570.6 524907598.5 1501783695 1851618789 1571249381 878756918.1 732630018.2 765638614.6 173056544.5 212579039.4 194165997.3 105451217.2 39385688.24 71305909.6 42371932.29 57500594.58 59743743.32 17725534.99 34230127.92 35809838.24 509695052.1 550545172.8 511587692.1 Tiaprofenic acid 4192178.753 5382695.485 4324925.428 72209074.29 69248771.88 48073571.51 192569327.8 196635379.7 159381920.4 226911007 211340983.3 193780034.5 87922929.13 87568118.03 104061811.4 45811410.92 48069041.52 62002564.13 19903143.34 36975395.54 36730935.69 72962952.63 68695776.61 72453009.77 Ipratropium 65267.69905 73362.28896 73500.88861 87956.78028 96531.73563 325646.8369 2288150.515 263108.8647 1351105.09 131691998 173844866.1 190978481.2 159244397.3 51270335.09 89145890.56 54316610.02 65699232.18 89361032.95 41093456.63 103871831.3 157334869.2 71494020.69 70655721.37 71501946.39 Methyl cinnamate 1934415.92 5609970.365 966228.4158 1392723.274 4640151.378 1703924.407 7010331.568 6472941.228 4204214.986 156243049.9 129544313.8 182100829.4 124496833.9 198864844.5 148045366 96235966.9 133519870.7 98894050.81 94260231.43 76193323.01 99629095.14 71484005.58 68141667.19 71409593.21 Ecgonine 24229054.25 21987101.44 25106868.63 1041470.979 2420402.67 2324980.09 10396086.38 2571976.243 7391097.423 147846417.2 175935998.2 173745989.8 133432095.3 86962820.26 97742769.14 88529678.51 120067251.2 94563100.12 61534041.89 61669431.91 112569062.8 73267158.93 70190715.18 73314508.66 (2E,4E)-N-(2-methylpropyl)dodeca-2,4-dienamide 1889485.36 1766661.192 1477192.67 754022.7079 2293837.969 2454694.767 22688922.42 19293062.63 21209345.9 123168173.1 167551636.2 169726522.9 147771585.7 81487934.97 141522773.6 92989237.51 118321824.9 112219344 76457708.18 95304507.92 82558553.99 77089473.2 75417027.45 77095397.63 Decanamide 647017.3052 3747981.004 4847488.821 1217916.845 3818011.946 6264032.714 27247543.42 10648337.73 22781007.81 145650648.7 175079470.7 161622083.9 159205829.6 114076302.4 164558487.1 159776708.8 139805500.9 206944358.8 145901701.6 251638322.2 267305635.5 142303186.6 109249234.4 143144699.6 Abietic acid 102167898.1 25667887.59 95529143.36 257321355.1 276165973.5 289678603 431193298.6 528036142.8 455152124.3 174062240.7 210405727.3 159417822.3 82348447.87 97742718.16 93959486.93 81012038.41 75371850.28 91579567.59 78157304.76 76492261.66 71936709.84 177836590 181425691.9 177913994.7 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one 2594240112 2506667500 2510731738 1175388432 1179910003 990105922.8 727906756.8 927652015.7 512557315.6 190620930.4 210441403.9 151548185.4 86303414.73 51821886.68 51233224.8 58073816.22 48291287.29 47123067.94 239598588.2 546310605.8 469894294.1 1154330412 1130284513 1154136130 Methionine 1670169861 1711481502 1653915798 124782729.9 111327348.6 118634462.4 106587796.8 102318589 101916564.7 157402350.5 155334842.1 146491546 321371511.4 226113799.6 281743359.5 656668566.8 732976223 624626319.5 773880794.3 634817106.3 789882485.5 651592464.8 674626603.7 653126250.7 Spermine 898695578.9 882848864.6 715238323.5 232680493.4 216892457.9 289374981 429478961 376794160.3 287680390.3 177329160.2 179040556.1 143486400.3 267692423.5 269674053.8 188336104.3 379380279.7 396549791 285869769.2 378781762.7 399524878 235330534.7 354424894.2 400975513.3 357158803.4 Phloroglucinol 44700075.36 75057094.24 51380875.53 162391618.1 173212233.3 146563120.7 185980366.4 177029924.4 168383158.4 155823614.7 259627260.4 142534839.5 122713108.8 189884735.1 158378722.4 157465109.6 729022739.4 172478655.1 112396727.1 1037563404 425361224 136400343.3 138817442.4 136512928.8 Terbucarb 140331.3714 139982.6189 133970.5327 139483.7626 344098.322 616432.5233 9794137.304 1835911.538 5097621.695 101929810.6 145690308.2 141637577.7 154385594.6 53241553.8 105517737.2 79025449.46 66655913.07 111386657.1 64333287.66 176591382.5 235740240.4 76045805.99 74947352.44 76036466.45 PHOSPHORYLCHOLINE 2816003.802 2788226.316 2500442.23 27767464.21 13314268.66 24590651.61 67916831.06 52396372.88 51981039.35 123071952.6 100166239.7 134817300.3 93729718.32 69173253.07 75900662.91 129955013.8 136054561.3 180469307.3 92898339.32 160096065.5 149904510.3 55209456.41 56904633.97 55322332.21 NP-016582 1966339.643 1438415.764 3475800.461 424250.7712 1658739.85 4205461.413 5816063.728 6364653.542 6353620.137 132440771.1 114921704.4 131970991.4 181745227.8 82439930.54 131127151.5 135413147.7 134308549.9 213090515.4 120332020 219811127.8 203563545 94306887.1 94179178.3 94306002.27 1-palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine 228596641.9 217229237.9 218914524.9 119790682.1 107804406.9 122916086.9 157660519.4 147091327.6 123310744.1 103020559.3 100121407.3 121980773.5 59571528.32 55271398.94 51546760.58 35328302.23 45394403.41 41870178.46 82442820.17 25983132.65 54740928.67 108690870.7 106549157.4 108661561.3 Atropine 315276.269 336189.645 342677.3342 202472.9943 455211.9686 1572147.043 17438982.9 3263908.696 12276008.83 126722045.9 115955125.3 116024113.9 94056321.94 23140046.15 49442125.65 54816267.26 45338387.58 85665924.82 40144043.28 142722745.1 127938489.1 56137960.79 55681272.21 56134967.53 84255.01477 83650.20894 99240.82363 78499.48768 84333.85945 86911.58402 1076832.072 154814.4225 867053.1166 6444284.071 7279084.237 6685924.888 6123439.669 4589789.034 6221976.061 5566750.792 5229449.432 7138693.151 3876337.713 8738514.862 9534916.069 4668664.198 4046060.132 4692946.655 5'-S-Methyl-5'-thioadenosine 72370068.83 76163029.28 69755804.86 301230959.5 289808673.9 288268623.4 193005547.8 183900478.4 212877363.2 100631590.6 136236094 114500082.3 132565770.3 160978516.2 120218304.9 52905462.28 54515199.59 60434903.17 50072462.28 41934123.56 34574562.76 104322706.9 101550813.6 104315716.8 NP-013366 18034019.52 20816561.61 19155340.04 192600899.1 115894193.4 214196314.4 318250361.7 173217186.3 239595612.2 96140590.41 68186100.71 111811154.6 30512176.13 32668639.52 37228316.42 51404216.57 52111588.07 35020760.21 34660287.1 46425392.53 20051235.18 96180697.57 93911927.69 96162910.59 (2R,3R,4S,5S,6R)-2-{[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dien-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 48393519.73 52564108.16 54335365.36 181955584.2 189270614.6 190890027.9 130615606 134279657.2 166196250.8 149804645.3 165985362.2 111233515.5 50870118.09 68187606.48 44205787.73 84963877.75 72922372.36 63023537.49 120195686.4 73623516.45 68775361.4 104192441 106264209.4 104121456.6 2-{3-[(4E)-6-Acetoxy-2-hydroxy-6-methyl-3-oxo-4-hepten-2-yl]-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,3a,4,5,5a,6,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl}-2-methylpropanoic acid 255618697.6 324429921.8 305976639.7 339936581.3 335757633.6 319238851.3 225606907.8 164294370.2 199135559.4 131082366.9 134279620.5 108693136.2 49274128.76 53348449.18 48305444.09 50902896.79 48871872.6 52868033.4 58098953.25 10927933.07 52977055.55 200084199.8 193664514.9 199876638.1 L-(+)-Citrulline 49894492.57 45346336.58 38757288.57 220622229.1 380383393.2 198494460.8 144485338 144341969.9 183146722.9 149718831.5 166586234.4 107969740.4 106604011.9 107341052.9 82307026.87 90506614.3 78868489.72 54549202.63 29999711.46 9882048.039 16262411.84 92107475.21 95813429.98 92454918.08 Adenosine 5'-monophosphate 4278714.57 2302850.914 1740793.443 28896878.99 33841384.39 17155793.82 117423634.9 95837190.84 90021071.6 106828816.5 85334566.78 102495048.3 71755972.08 77731007.71 72583485.38 76869696.78 80266850.3 89450086.58 27236685.47 38408610.15 17614391.59 44495919.27 40917829.79 44062764.04 Crotonic acid 221404870.1 242879063 213996102 218185739.9 160126284.7 181149780.7 110263781.2 63599046.49 74834089.94 113542945.9 94359716.71 100284093.4 127814442.8 60752528.57 93321358.86 97060748.51 92582183.82 108183539 251263066.7 278589878.3 299521348.5 146150064 152136948.7 146502488.2 DL-Lysine 291974095.7 291985282.7 265808677.1 40838916.61 32036019.81 35731263.87 34022079.63 35554641.09 37641870.44 91519143.63 53304991.84 100224924.2 142456625 56810977.33 66123912.53 99555734.13 110618779.4 147956729.6 241532487.5 205274882.3 225572645.4 152322892.6 158013592.4 152743338.6 Neosolaniol 66150573.36 76758962.87 66491820.56 488387381.4 596238404.6 430639150.3 219001491.5 250098221.2 266622114.6 102899123.4 107732443.5 96992616.07 89919558 62228558.2 65194743.77 75026861.83 56383244.95 60810595.55 51287659.4 53780727.66 53289476.95 129332513.4 124492790.5 129353353.1 173887.0953 137610.4312 123959.3544 50734.94868 188864.4382 73711.06011 106842.7347 68466.50721 75735.65822 53944.3523 45827.38061 47436.24623 83506.873 44748.90045 46308.75995 346970.7797 88193.13671 182256.1385 7035219.561 8220777.51 5439855.273 1118421.397 1156519.048 1120557.502 Coumaroyl putrescin 3044335497 3249447961 3173554351 6088942993 7151881283 5931369459 5319275392 6292496490 3594122367 145384931.8 152559815.5 96207350.42 11877310.98 5407964.194 11651566.67 8424467.624 8771063.017 19122023.44 2974593.382 20306651.19 39455196.49 2160571187 2038039192 2162672996 Prolylleucine 156235890.9 121675008 181589648.4 27293608.56 75955333.91 30346893.87 12244169.15 16228385.08 29286062.36 61214035.16 66663107.68 95809600.54 96304754.88 89637507.7 171096897.8 126215584.9 159497264.6 105041162.9 88315492.13 91812100.23 84221358.82 122075560.7 156381465 119701236.3 L(+)-Leucinol L- 1143224.147 1303603.954 1422446.47 402597.7549 414808.0672 481330.7881 14861463.66 3313055.804 895016.1291 71418560.45 86672146.11 94707895.26 79194383 25665955.43 50275808.71 40784453.46 44062660.06 75291624.21 17335857.83 58066269.94 69543489.98 36167348.04 32902245.23 36439154.09 Castillene B 1679954.956 1663339.581 1294604.284 1997444.039 1797653.719 1752612.529 3043673.235 2646400.5 2768736.604 81872793.13 66913035.96 93800724 23087574.14 42307416.42 24279438.75 10837219.2 16307455.08 10202769.4 18964319.84 11059179.58 15648843.71 23870328.36 23670282.81 23860300.97 326403.4553 277465.8662 295688.0217 56527.09682 48844.10247 51163.76685 59494.27263 55152.49247 45623.96967 54542.55467 52411.61084 53948.06183 885083.5979 480501.8669 1504590.371 470050.6897 622656.8674 836680.9318 4186560.683 3685051.771 6677981.663 1774682.09 2033510.324 1785833.471 Furaltadone 2977415.456 3051165.345 3112099.49 35908831.95 35047162.88 31557238.58 94368782.44 95661520.72 99248236.63 71949123.54 53552379.61 91730309.33 228640665.4 204268784.7 212145508.9 210691147.6 178641460.6 223158786.7 139679555.2 139885729.1 156176256.2 110310449.5 116692821 110554986.4 8435920.605 8396333.242 6253714.345 12643547.94 22303210.42 20805401.16 2329870.939 2216951.161 4615176.089 2024065.844 1782708.98 2577513.617 4354661.066 2978760.334 4309534.198 4227061.29 3969633.157 4232806.117 3780738.545 4464016.299 4380234.506 4530787.507 5242525.025 4463543.199 L-Glutathione oxidized 64399851.24 70443032.71 63751039.93 75256229.71 96802841.32 71132968.13 160161161.2 150451274.8 120859796.3 116312231.8 103362470.3 90954325.24 36911337.61 27811914.2 31109496.74 17849664.76 15691194.43 12117968.61 16550581.4 29183128.39 27514582.06 53637683.48 63056609.81 55018812.76 87153544.42 94049281.16 84996430.28 133809327.9 189873281.4 167585360.3 274542704 276036939.5 263617619.7 218020342.5 212924796 191379374.3 85039244.13 74445008.71 84936406.83 44346421.18 49974432.39 41489237.36 31560910.14 59227685.15 64390895.75 125410621.3 124122401.9 125386616.9 Ramipril 72963921.27 70466184.49 57059324.27 159214207.4 92080290.83 133762567.2 82526488.45 67674374.71 59721407.35 70702214.63 66729100.94 88677621.81 46908100.85 37959773.55 42597678.27 15075193.58 12906843.9 19911995.38 100107399.9 46522807.41 38480995.23 61439227.83 63043431.01 61616814.81 Testosterone Benzoate 87052988.15 73315168.55 58102235.03 127811083.6 163062830.6 208736654.8 104150402.1 124498607 153410130.1 106007212.2 101445611.2 88349597.46 66153063.62 97409359.39 57844214.24 71657586.23 88305039.83 90725917.15 133607600.6 153604132.8 152875877.7 71448037.32 87505915.7 69165680.6 Kaurane 3203340.014 3467198.348 3043698.741 4669718.318 4715522.857 4310154.851 70057417.43 58634149.5 58286495.16 89219152.22 71539541.37 87525072.33 164571106 159115714.2 191433967.7 116363396.6 97920332.99 95468456.02 9445696.693 7081084.377 9766706.53 70014448.03 71634517.83 70107943.96 L-Methionine sulfoxide 233878146.5 248759935 293764037.8 82160978 87764662.26 113995154.6 99989091.93 81502994.64 128320068.2 100367654 84245814.7 86608665.13 99146344.26 83539624.61 162809549.1 166739297.5 156954755.9 156815971.3 145426275.1 145155172.5 127342232.1 208733568.3 187287998.3 213042931.1 Nafronyl Oxalate 171037.8614 172868.1312 1881025.577 145570.0096 10663556.8 1931890.731 2793170.514 387705.1725 1375320.986 67133933.41 70784849.23 85747282.34 75671588.04 32964145.21 65719136.06 60045737.84 57979502.66 82713491.98 56148771.73 87936994.28 81413024.38 44332459.56 43653278.85 44343046.8 109865.7782 105915.1902 423453.0287 120103.2847 3764066.391 490890.8789 213293.2087 385692.2178 134367.9509 114374.3022 110974.3271 188748.7665 1150498.093 1123790.355 987288.778 333821.3511 219829.576 1128392.741 773696.1652 165017.7447 923402.9163 413527.2131 455481.3887 416426.1345 Spirodiclofen 41474951.66 51266116.81 40732014.72 158261600.8 153479775.1 152198350.2 133884520.4 203170713.4 140656452.9 145345949.7 144209329.9 85527680.77 58607726.77 70871781.42 53196975.98 67887438.81 56397992.87 60113201.74 54382383.84 43483047.47 41490547.21 150543201.6 143197137.1 150638840.8 L-Serine 64370985.78 65511321.45 26866686.02 6507205.536 13891404.6 38763368.11 15066630.25 39175292.53 33913632.13 96926510.32 70657599.29 85339274.29 139301239.1 122209589.5 177064951 155033931.5 110647026.5 153456830.4 42029700.51 124132876.7 123071145.2 81781288.23 90799892.65 82596182.92 48301054.09 52370376.59 54660795.52 27165796.48 19020718.04 22037229.07 17762863.25 16202468.28 13254803.43 33705371.94 32487940.86 43154001.59 85807036.33 73926836.52 87876455.74 60765469.79 74813536.1 68436231.02 58192812.51 55648994.59 51747213.72 40659046.99 42852797.09 40631068.33 Citral 56909271.37 83483588.9 69380316.88 155144449.7 379390413.8 104874136 173231188.8 177905879 89641277.7 92845391.67 98177831.44 84126597.42 25895702.03 53273964.79 23348604.02 23001024.66 51325756.3 18344364.6 54920005.5 27715432.49 44071906.13 104932330.2 96258225.72 105047905 Lactamide 121759117.3 90629366.65 132975241.1 56542226.97 54445651.06 55318011.16 44099577.47 35145300.89 21613042.89 93047491.66 89873828.38 82701452.15 74478813.85 52243927 59269422.8 49332101.52 67873065.18 82850227.08 80236516.89 77977734.25 52807425.58 69705424.28 78899882.75 69954847.09 NP-011319 49730527.9 59410164.72 32000308.11 20285448.8 63608095.99 39507806.17 77289348.43 45004118.04 119193818.8 90208387.53 92834233.3 80745185.98 45008468.99 86841486.67 54625370.83 61267250.21 56883413.31 64983804.92 79658252.74 95906703.46 98140125.91 62215211.05 47179874.09 64426404.17 L-Aspartic acid 47330165.05 46607326.64 25033591.27 119752248.6 118374322.5 42722113.14 54011985.57 130594795.8 143442373.1 88814186.7 117330532 79374181.84 113445083.7 101525878.3 108443080.1 25178814.49 44303733.72 79349550.72 87366949.4 84093199.51 100846399 40940868.28 47317647.81 40474597.49 133157588.2 130077046.5 129588298.4 219562371.1 242439666.5 208636100.1 295495848.2 283257226.3 294022685.7 309697036.8 357975072.9 394552790.5 510152573.8 364790417.3 319071829.2 327609501.8 343565181.3 420441751.4 257734871.2 227312827 305233365 260237089.2 270121960.7 260393968.5 D-(-)-Quinic acid 13983138.61 12242619.67 20975882.19 248650663.3 194426803 214879009.7 193480540.5 210508186.1 179062311.7 77253478.51 97369884.97 78241389.38 33877218.57 24097369.75 25383103.74 22592820.51 17288385.97 19002859.25 19062173.77 18148447.23 17313545.46 57939981.52 60573249.26 57954216.82 5578852056 5714038916 5951965235 15595615262 13603398566 14908417508 13707659817 14506051747 13549400599 5612984213 7567794020 5639162585 2406977428 1772277447 1974609232 3032454719 3301602836 3340839299 4019817384 5076535239 5279842058 6250750846 6258060912 6250707511 Pachymic acid 9467331.646 8900650.323 10065096.55 61517739.45 64039525.92 49178980.17 85935833.61 87431226.98 82881527.21 75927435.81 68701992.42 76158557.42 102715962.4 101465852.7 102988252.4 53643371.44 62931238.31 73978346.91 27951442.48 31671492.38 20357104.85 58751253.39 58368883.35 58780331.21 Pinene-2-oxide 6269496.752 1301666.771 5013595.718 2279562.543 7289191.739 5271294.136 18139920.65 6964750.476 14631867.61 65621333.5 73945279.41 72638043.59 66667071.32 38748290.26 55584562.2 57351405.54 54532923.82 68851496.39 49915072.59 74571664.69 80084625.25 49312557.75 47252898.56 49316602.36 Bis(2-ethylhexyl) phthalate 126653738.3 117573933.9 134356704.4 392864846.6 386883310.2 384344943.1 504144664.5 156525623 80559814.54 80723567.47 57373639.39 72504601.66 149056796.9 129449747.8 160673348.1 99404801.43 92840997.89 127979668.9 191089163.2 309167025.4 324847119 189750910.3 178265020 189178019.7 1-Stearoyl-sn-glycero-3-phosphocholine 717707250.7 759978160.8 729122267.6 131469817.8 105747278.9 152821598.7 61649594.94 54494869.1 51866006.14 57486422.32 50377319.1 72056648.48 48637031.22 47324730.92 44083872.03 46112163.33 62811516.26 56819317.34 253048380.7 76480341.67 173774012.9 185246356.4 184544622.6 185221050 Methacrylamide 286177721.7 274949824.2 244814883.2 188580201 138841450.2 147609015.1 38484065.13 52128982.25 50517346.21 79389993.77 69137621.45 69694358.56 98888167.72 53947879.35 61711686.55 59383037.88 54599525.52 57961429.38 200229810.6 193397834.4 203671637.3 117136111.1 89771723.16 114851202.4 Esmolol 5837789.929 5138155.199 5168773.257 24490020.52 16147081.37 40119179.81 55162954.43 92128495.05 48031040.32 59115242.25 80440805.92 69200864.17 5505846.703 12939988.91 9248563.004 17476346.34 11002637.71 11363688.64 69354189.49 34278353.87 37213199.71 32628418.2 36053315.27 32598558.11 Orientin 78954461.06 83163295.93 76020227.8 31701603.52 44737697.16 34650842.78 51360207.86 65735067.37 42028149.17 112638965.5 97942534.81 69035144.37 25502617.69 25498403.42 19470951.05 29750867.94 19111363.76 20100177.34 23376630.27 37583737.42 33688289.05 50914507.95 49294621.83 50882785.83 N-Methylcaprolactam 7777426.037 8516158.579 13871076.1 37488018.51 37966391.79 27864862.35 54033045.19 35566771.63 28140560.29 84679491.59 74488292.72 68607711.55 55171442.34 58276943.75 49165891.54 95715683.91 68379166.12 76409230.16 97409841.63 97782163.73 77083004.23 41006761.18 51433831.56 42548360.84 Laurolactam 1784588.187 1565337.407 350641.6747 1722338.268 1228533.522 2535261.462 19745684.23 11637960.12 16254479.22 57324559.24 67759988.28 68603718.43 69045099.56 42757198.88 60095807.49 66557760.04 41621645.55 73993176.53 55435885.97 104596266.1 100669285.4 47311686.39 46647704.41 47299096.09 N3,N4-Dimethyl-L-arginine 145899109.7 135440392.2 120650685.8 83248251.03 96547966.61 66571077.66 47778291.66 45129702.08 48672006.58 77467847.14 66149925.27 68593384.11 172390835.6 93866829.65 107746868 169481368.8 131724391.3 174324671.9 153818131.1 188948526.6 192213878.1 134551214.4 128453103.7 134104857.5 Sinapinic acid 4542766.848 2115799.503 3680763.259 16154333.57 22370545.6 12417245.05 28786463.96 35926205.65 20958745.5 97256245.66 69724790.75 68459468.69 93369876.62 69999121.6 87834186.28 91412910.79 84316065.48 111436928.4 54558078.46 89665688.2 86427574.45 51470726.69 52017307.1 51485906.35 1617716.834 1050395.395 1459606.394 363075.0947 336418.7375 457999.7414 960556.2228 816171.2346 576152.3391 870020.0019 639574.1242 424698.4634 1437657.529 691449.0486 286017.0307 408494.7471 297037.8584 239382.6403 6098453.904 9031473.343 7259241.854 2622612.489 1967978.664 2513850.598 Bakuchalcone 11268999.68 9676135.901 10615995.89 4440692.183 4906788.679 6665481.549 15213412.94 11164724.06 14453995.25 48756067.96 48271899.15 68014966.12 20481678.47 31342907.85 30844576.82 20306399.71 21099073.53 20050510.94 19114689.54 21672562.66 21205932.48 20262850.6 17622044.88 20445572.21 L-Alanyl-L-proline 242684424.9 224382918.2 230608604.2 107628420.8 81751710.59 87648619.65 81871660.57 81270003.36 59542629.31 62018338.92 48512956.66 67166494.2 50559904.83 53054739.6 55155262.47 63339110.27 63306269.68 61146727.77 123122380.9 111252445.5 96869902.59 107971685.9 107313247.8 107914640.2 SPI_270.2429_14.9 776317.0806 939895.663 906046.6412 1969724.921 1944404.037 2143708.826 10874808.45 7265292.353 6378526.179 46327405.42 59384628.04 64517057.77 83971962.86 40640613.61 62273455.36 45576143.17 48742155.43 52713858.87 35608505.73 52940835.73 72525265.54 35582807.93 36607645.26 35579017.44 Pyridoxine 67793253.33 71684387.57 71067597.62 60180870.65 66818522.48 50852496.21 79945744.48 83858171.91 83435499.41 74725457.19 79897836.95 63087237.61 40020974.85 38172671.7 45935548.34 41952878.72 38062295.17 42177805.96 61769388.52 43617912.36 58100727.61 67441523.74 63698856.37 67483330.08 Isoamylamine 169174806.7 189295924.2 192463776.7 12565082.08 12328379.6 12596892.68 27232604.16 17304137.38 18613111.42 58213374.67 57796038.32 62191491.82 70308280.4 40528724.56 53271673.8 63123324.05 82769714.64 54425822.96 32264772.85 47240892.23 56579369.72 75649522.37 77284282.35 75612396.98 Isorhamnetin 3- (6"-malonylglucoside) 2351775.157 2058789.918 1986077.963 6049108.959 4355888.37 3408445.01 36149322.24 49619826.12 33348122.76 64942796.69 61078023.4 61333283.49 30044156.94 26866200.53 23294793.14 26696821.76 23927253.13 23400175.47 26011834.28 26604779.1 20428450.24 28014485.73 27530438.83 28000764.93 40521272.37 42206546.69 41291587.54 5005120.593 4492405.838 5494110.949 65280.87528 64383.69012 66811.03551 119519.8316 124516.0435 119765.4137 108697.5115 92161.16183 100515.5049 103223.9184 113207.7221 105339.4683 788565.2489 377860.3025 561120.6734 9625696.163 9854383.028 9624364.04 L-Histidine 41717994.39 35794776.12 34363468.52 4885233.858 25798337.77 22645830.38 42483786.84 45077039.85 40418523.82 82574604.84 59987903.97 60448222.91 153858715.5 76528227.51 82922969.19 151332227.1 136460895 177262464.1 192044546 193123596.1 203353622.5 93508362.58 96348994.16 93736665.81 138473731.8 159470867.5 164716005.3 12143793.65 16756907.42 18216342.12 18664058.58 21009074 24400808.96 42365207.52 34487419.65 41879843.5 85186689.91 43756134.75 47682609.48 65782049.45 67930082.94 95282811.55 81072495.04 98774521.06 115468545.4 61241891.41 62230033.43 61224051.5 (1R,2S,3R,4R)-3-[(Cyclopentylmethyl)amino]-4-phenyl-1,2-cyclopentanediol 15648483.38 16959660.42 19147019.77 74443405.52 64844023.97 73468023.08 68134090.25 66553257.28 94264958.21 51205168.07 77518931.62 59914637.3 1331854.597 3604714.379 1474834.292 12867450.75 11362645.87 3737829.295 14461052.94 2549558.395 749687.1279 32852275.78 33383894.27 32851340.19 2-Methoxy-N-[(3S,3aS,8S,9S,9aS,9bS)-3,5a,9-trimethyl-2-oxododecahydronaphtho[1,2-b]furan-8-yl]acetamide 323435107.7 291877833.1 293377503 209817310 144870531.9 226450851 77599258.31 78448704.9 73448089.73 51646307.53 75060549.03 59825462.66 19919121.77 36004541.98 30333376.06 20433625.25 13925401.42 15440116.77 206386286.9 89092524.36 121518086.8 113124567.9 114948299.8 113144804.1 Imazapyr 83588821.12 88360292.01 82733455.01 19109718.94 20954950.16 17401694.77 9029242.301 11306224.94 11347050.04 40091473.31 48793180.38 59547281.84 48182988.63 51748343.54 58958948.94 74943840.05 66042329.81 59878864.66 51849724.59 48896384.25 49478255.24 33357985.74 31635272.29 33408063.45 17007375.3 18960084.39 18633371.62 117284.9607 121759.3068 156535.8711 175510.468 171260.947 159327.7628 177233.2976 178696.0045 174898.3013 127428.1628 115081.7706 126964.8317 166939.2376 171234.8681 152975.4207 11709689.7 8753872.091 8941397.084 6798015.752 6823714.949 6798076.242 Linolenic acid 488640659.8 493708871.8 464567244.7 112604638.8 88169680.28 116461668.9 25488802.79 17047773.8 19341094.96 56382507.75 64385329.4 58889952.59 46844208.71 28002969.7 41246428.8 43101186.79 35601087.44 53826128.39 93428680.17 97954404.53 93262447.66 138966215.4 136068750 138903595.5 Kanzonol B 1159348.72 1272679.175 1000668.911 1949320.126 1736635.717 1674450.973 1818476.126 1619695.792 1790210.696 52632132.93 40969333.86 58467381.86 12987948.54 21083718.24 12745557.24 6070930.88 11134200.37 5325986.604 8678255.66 4925619.897 6169891.692 13356807.38 11719581.23 13257682.91 Esprocarb 144572501.6 137521128 135020016.2 20238870.75 26572276.15 19712196.16 134974178.7 76380956.14 86160100.78 63504406.24 51816961.22 58438102.62 53696121.7 42314509.79 45902262.34 39657419.94 51205689.89 67527155.65 31039962.53 48721221.91 38817128.45 74262339.69 67410919.27 74449773.95 DNH 2844305.799 9601700.894 6836680.105 19862023.78 25105002.6 24163997.01 78534294.42 78410029.33 56740771.97 105114309.7 69827155.88 58428854.52 51231132.68 59324049.11 49200676.6 34668679.39 21423824.54 34430157.2 50159589.92 43141553.78 43421802.07 40665410.98 39119093.19 40639665.14 3,4,5,2',4',6'-Hexahydroxychalcone 2'-glucoside 73418188.6 86733300.39 88601593.92 38455302.58 34656619.32 23567936.36 32072599 62371644.15 14468243.22 75899224.62 81705957.68 57276661.64 10258783.27 12054228.85 9670382.059 10810548.43 8633055.819 9693811.694 8257926.304 12974848.82 9910663.425 45200565.46 43367869.35 45211282.93 460698793.3 461469674.6 395870641.9 186151587.5 151450948.3 117226218.6 123313048.5 236247852.5 68446013.76 344089475.4 364033607.4 261244588.2 59288956.37 61004282.44 57056504.96 58699369.56 51562627.18 54984604.52 50012449.53 71320421.79 44369242.24 212680961.9 235229478.2 212963508.2 Brosimacutin G 2470371.236 1725555.52 2248423.148 2641014.193 1974304.715 3771038.12 5259788.571 3966679.476 4999882.605 41632629.14 24139667.95 56661945.03 29441934.02 61451618.62 35803140.91 20135293.3 32058800.07 16366993.99 32895074.7 20262432.13 29366599.48 24658935.25 21981558.58 24654925.94 Ferulic acid 3097280.036 2272450.047 2566892.313 787486.4392 561853.8784 884402.797 5304431.679 2642215.105 5732031.743 40091443.92 27125198.95 55548056.31 56998289.73 43573909.71 62995836.86 70335103.02 62422732.62 90490148.03 36454716.53 44315375.78 45814786.82 32839640.43 28257526.52 32898276.21 2878140.012 2674392.722 1808375.415 570864.1264 996465.7042 1571990.357 6427035.786 6616702.983 3680555.589 27063296.84 22802131.26 18245105.06 5868124.73 10400807.31 6353081.182 3341373.535 1969564.945 1809201.681 2711644.406 2323468.07 3102288.359 6229259.734 6448786.44 6246253.657 Crotonoside 4027322582 4022712687 4024739502 910354308.4 810880135.1 929999669.7 74794356.09 56585512.24 97534031.11 61883233.2 50587792.93 54788563.04 38364538.69 32656388.82 32973185.73 22556492.9 22457470.61 18231791.86 418667901.9 292907102.5 429475313.7 1154738845 1108409580 1153098887 Bis(2-ethylhexyl) amine 401115.7511 415036.6068 410385.7413 1235884.359 1140876.711 1226542.742 2883166.359 790304.0097 1739110.062 55613881.98 26843489.78 53975519.61 63067886.29 25969342.25 46557529.76 56941030.5 65643397.52 77508315.4 43992397.15 44827726.94 100589001.5 37188364.04 36732574.6 37189755.69 Spiroxamine 3110897.686 2984566.866 2228456.085 248925.5939 1024433.282 499657.431 7690965.294 1785677.363 4887739.218 43675491.59 40577697.96 52495849.1 57733333.8 25893891.13 43963535.74 38753622.86 40503999.1 51945423.04 30788450.27 56319768.53 36000130.46 30909323.47 29352320.52 30919329.94 nor-6-xycodol 1228898.366 1340053.532 1184930.695 2747001.044 2742627.78 1844252.944 12362267.69 10044408.63 6676434.523 53936724.56 70695087.15 52187979.84 2410300.197 6112542.957 3084006.283 3402612.102 3704412.647 1164030.789 1772733.307 423975.686 904781.7256 10836093.78 9901860.997 10835699.12 Mometasone Furoate 3109831.8 3994649.39 3064027.215 40086513.56 45645301.38 38792884.94 44942253.58 44724210 41664365.49 51785814.76 52704812.26 52025729.25 36063129.19 49589178.81 32392389.58 42053633.52 46602331.31 32570602.05 44028560.65 36186740.93 21061706.74 42991831.19 43908650.43 43002130.28 2-Amino-1,3,4-octadecanetriol 1348666166 1412197374 1321757190 599291263 707543222.9 829842436.2 202271010.2 232359223.7 224973056.6 77413600.61 68146061.8 51739202.21 64380778.53 65150325.75 55099723.31 257175077.1 221106824.3 229877809.5 204839880.8 219766640 225889487.9 397044360.3 401366930.2 397082517.1 (9cis)-Retinal 51476432.98 57885766.49 55193317.58 46322229.56 48086179.21 48093571.05 55606371.39 58427709.86 59782919.39 55617885.85 55206209.35 50898074.91 34714806.67 43807781.59 34071643.08 36245312.75 35443093.5 32119027.02 41707033.31 29635173.74 28072824.02 54060149.67 54876581.05 54065656.16 Betaxolol 72373493.4 59081024.15 62139660.26 144858872.2 177726034 164134602.4 80197552.08 70993086.99 68305771.28 91570714.19 69911059.75 50331837.64 20671478.07 41894655.19 31104836.24 40802415.5 26920627.43 28146380.37 41323580.5 23260730.93 29589594.96 57380102.91 51377597.73 56842538.33 Quercetin 3-O-rhamnoside-7-O-glucoside 8407198.06 10473588.06 3715334.972 5519854.305 8345193.63 2566114.103 49976027.7 56956708.19 25916955.79 64540192.89 49652854.4 49166044.62 31286073.52 33937792.09 26112782.92 35672858.68 27152085.51 45136607.25 58990326.26 81128413.45 63643441.22 33886222.74 32320862.92 33911564.38 1,2-dihydroxyheptadec-16-yn-4-yl acetate 87089.03614 224167.0953 180952.5447 112041.3703 176209.2733 199699.029 18642179.82 22669007.74 34259173.66 47134345.31 41146764.13 49135620.5 28515365.2 41780623.59 27237149.71 21889004.17 28114815.75 21256002.29 19128517.95 11864172.62 11406312.65 23483973.18 23768194.33 23469020.18 Corymboside 32854403.81 51657950.28 62924220.92 25005741.15 24673600.2 39866035.01 28869478.8 37034076.8 21231621.58 32043727.1 29117041.32 47135351.23 10668984.14 13915760.4 13413067.54 16256457.15 11199236.71 15304466.85 13770952.46 21948292.07 22039594.08 28407169.35 33090929.28 27655083.69 3,4-EDMA 872965329.2 1005746654 1025705284 592670453.8 761947585.9 750644591.1 255491574.6 206297368.6 201090489.3 29858052.3 34860015.83 46560249.59 31781082.29 13931390.37 40790075.15 44146496.1 31608717.53 68218989.3 38065944.11 89335407.65 75524037.75 328483718.4 316268982.7 328572099.1 Timosaponin A-III A- 1654101.406 1628329.813 1674532.269 1141521.167 1608500.821 1305688.188 1289122.657 1361138.965 1223102.809 20629087.45 12195501.3 46334500.25 380386143.6 478756116.4 516953718.9 201148113 349344332.9 246731695.9 337267310.2 73371246.92 297190742.2 168320985 164645095.8 168303579.8 PEG n7 2460217.776 15005866.85 3042436.043 106618389 17054318.89 49028395.08 1276529.978 916925.2135 30380271.55 1885175.01 55446989.42 45451371.57 2318286.073 2203194.989 1376060.624 2500701.284 35128651.15 1456768.355 3659227.243 2053214.043 579817.4274 16362399.47 17683605.32 16397800.98 Isorhamnetin 1498607.175 1817726.933 1437886.775 8800679.53 6385987.684 3896303.846 45490522.47 60613608.93 40110587.1 52126528.66 47697153.18 43435972.05 15301611.64 13111247.88 730471.1534 11449600.54 10710069.88 7590445.585 8096718.016 6767118.538 6652710.002 21947928.63 20812962.03 21902625.41 Nuarimol 1499118.828 1817939.478 911277.658 8803387.424 6386542.974 3895673.097 2082775.883 60497434.89 40103069.95 1368354.625 2290492.885 43426740.35 15304823.32 13031198.65 11759249.74 11021021.8 10335329.83 7113577.019 7731793.95 6766376.939 5957476.45 20898086.86 20040997.25 20863675.43 Kukoamine A 195808450.7 132122115.8 215161199.5 318731.0432 298035.4831 254621.4812 216304.489 198126.0198 237205.8175 63799760.44 67659429.5 43243837.88 75100430.37 121853168.8 112861130.2 145972529.4 61125753.56 38074519.13 50550510.25 21233566.05 57119726.46 80810169 86045185.24 81419476.72 L-Cystine 2799610.975 2527061.348 1617076.069 3699666.997 3606846.931 2103955.289 44812354.83 68432808.71 49815753.44 45312487.04 53163340.7 43108140.06 22814143.88 19158924.55 23656071.94 23451186.99 19145019.41 33460449.12 16415954.57 22731962 15657175.71 19190537.26 21555200.18 19262925.33 LPC 18:3 73069805.38 72499763.79 75400768.73 544458116.5 646732480.2 574353507.5 79463896.41 75001471.49 63324721.66 40255921.26 63454345.12 41201863.13 24367633.8 14176513.81 20798620.29 30999035.27 25888106.71 34363815.29 1196435.681 343240.3875 491855.5141 69106988.25 67383604.47 69092023.45 Tricoumaroyl spermidine (isomer of 2951) 3119345368 3056460942 2904594676 16485233.76 14454233.51 22847699.1 1611524.2 5436820.61 5848598.753 4523935.573 4184973.372 40831387.1 2703446.165 1943224.813 5041319.91 2886873.61 588729.0336 2315337.985 3973891.614 2379653.916 2159078.257 934879042.3 912834390.1 934141518.7 N,N-Diethyldodecanamide 6741780.358 6030111.171 6546025.623 14593686.5 14069176.82 15368483.48 23027372.22 17056068.44 8231230.281 41742414.07 30494806.12 40772693.32 237068271.6 177175292 210256933.3 417732522.9 261110258.3 297117676.5 240758904.4 484991606.1 378236243.4 148138567.1 147488961.7 148141404.1 4-Coumaric acid 12763015.89 16444982.74 13057380.8 5807866.107 4119265.381 6717015.901 35231189.83 40140740.66 55251245.74 51350522.11 45942007.79 40668700.75 9034025.487 7499937.114 14661407.6 15657269.88 17935402.74 22809592.09 25499146.1 21933698.49 28935832.49 21524723.71 26279090.34 21046873.2 Resibufogenin 52091692.61 49853534.91 44039451.26 52246737.76 52079515.89 21914198.52 47390317.39 50190418.39 17666109.55 41724344.85 43756548.74 40517992.2 11309533.95 16346172.08 10741876.04 11046657.96 11430762.11 8396901.123 18368726.69 28154987.21 22054826.19 38899624.98 36675514.4 38819324.34 Pipecolic acid 424075396.4 451239391.9 383112373.6 53047786.29 75924679.88 62688061.48 51719012.16 56511030.42 51006998.68 43256383.96 46010491.03 40415471.84 37403858.24 28362481.92 29643990.81 46245838.64 41909665.89 39876429.93 63284674.86 57211349.29 60942781.69 124378878.8 132502033.9 125065815.5 Uracil 552454076.6 547631928.9 566212445.8 407664243.9 318656743 373693188.9 39313801.51 35181969.25 59226109.13 32434515.15 24678207.42 40040417.96 9489396.243 13950326.75 11295371.76 7960530.691 8352894.894 9756764.5 136261583.2 124741180.9 137946014.9 206073250.6 206873710.6 206101372 1-Linoleoyl glycerol 502844513.7 468460179.2 433628309.5 357342995.9 259036744.6 366503763.7 94782631.54 81664184.35 73321767.14 35960194.67 33760749.48 39770765.66 35345748.81 25023090.44 35250066.46 29273431.03 26277658.36 39067565.18 414959466.1 345204788 336065120.6 205344903.3 202023839.8 205227818.4 PEG n6 1969616.772 12493772.33 3451861.108 189866169.9 44954050.93 165296095.8 4643713.757 3348984.272 29423099.52 757779.2334 43488459.23 39768686.21 4335042.237 4044079.066 3331234.581 5019078.841 32180346.58 3076501.076 4648059.479 2741474.623 2374038.586 19687275.3 19136773.64 19710725.46 2-(benzylamino)-6-methyl-5-(2-methyl-1,3-thiazol-4-yl)nicotinonitrile 18363491.62 17739254.28 21303566.75 15795691.34 16211484.41 14820016.65 24946304.39 23833153.54 23420474.42 41510792.76 39957758.14 39640203.09 31396020.73 24455217.78 25101837.48 31351723.15 32118556.58 37144961.57 34357874.42 3310481.113 3647695.733 22883553.93 26903912.01 22826688.64 Luteolin 7- (6"-malonylneohesperidoside) 27022556.43 27910184.61 26909655.17 74768547.71 76617869.88 53341310.39 61805168.81 69174818.15 35573521.98 45338480.62 41067630.72 39592769.77 48328738.81 31991254.9 39129951.63 28643471.45 27987285.36 30403969.43 26107935.4 18532588.11 22924977.01 37756705.95 36381313.95 37689548.61 15337008.13 15318971.93 15881001.56 46433885.03 48622696.23 34197592.39 37135864.75 38943757.89 21392244.57 21477745.91 21053927.37 19843751.6 18942524.12 10995310.29 14402016.97 7449751.363 8773365.91 10869181.47 7515432.041 6081018.922 8300223.832 15104807.59 15647935.64 15115479.27 2-Furoic acid 10333420.01 11110792.89 8798152.819 27096252.67 31842273.15 24217444.51 41405167.57 41038051.68 40935585.94 37012643.02 36902919.66 38766615.49 54733207.96 53852540.37 51768428.05 56972228.39 51248992.97 52299233.6 48406735.1 56062043.15 49004755.82 31188133.46 35037331.85 31179707.81 992403986.6 1015777891 1038525370 826491044.3 808600364.8 919630973.5 569434470 549406509.1 445148810.6 681183011.3 734903032.1 718015217.3 1771340593 1744547197 1885124031 2637681245 2452021792 2453423871 2417268727 2450560574 2469825918 1629563473 1625385770 1629685231 Eicosapentaenoic acid 116016257.2 123873188 108723153.3 43769711.33 37230769.73 51613965.65 28569328.05 33853826.39 34035104.87 38156900.7 32130032.19 37800268.08 61426417.5 70126521.34 73796574.88 53257844.14 46472445.58 51742475.72 64904291.47 58003598.11 48033604.84 60341566.02 59495788.56 60324597.04 5-Fluoro-3,5-AB-PFUPPYCA 3662326.844 24529526.6 2634412.938 94234431.13 9745828.332 17185757.86 2677184.717 1939081.575 27527485.23 1420192.272 71769299.9 37184124.74 618047.6322 8444481.773 1463521.392 4251702.023 40078893.46 1193956.37 3875696.305 1574419.885 539727.9118 16613682.39 17426726.98 16715944.86 Prespatane 341130256.1 369829091.3 401153937.4 147738831.2 205316910.6 174339968.5 38646865.37 47941192.21 71556173.8 32529857.34 33937252.68 36005182.12 12974924.61 12981928.61 13238301.58 15772373.76 12672158.79 13556479.12 20598465.78 37679977.46 22890149.44 124056819.9 106104026.1 126092831.5 3-{2-[(1R,4aS,5R,8aS)-5,8a-dimethyl-2-methylidene-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-decahydronaphthalen-1-yl]ethyl}-2,5-dihydrofuran-2-one 173299150.3 174976893.5 168209204.1 60933117.92 69151457.15 64682041.33 54947309.63 60660303.09 54417992.85 93585263.37 53982704.2 35993831.89 29948371.41 27839940.01 34016486.72 42336711.7 54453029.63 44118582.45 14281230.19 91843809.57 59530713.44 74625623.36 74340763.86 74622515.76 Orientin 2"-O-beta-L-arabinofuranoside 70865642.66 49544278.65 43373871.13 14161500.55 20773831.71 15778066.32 19494815.25 28162425.39 14576692.98 64021347.15 47689352.48 35923569.2 18033808.28 19442465.6 13410349.99 19563208.9 15452363.91 17005953.44 20199856.23 24955357.67 24411947.77 30646623.27 28110832.68 30540126.98 5,8-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one 1522279.512 1746129.437 1465920.636 6590453.186 4787848.986 3418277.556 38963248.74 47609755.21 31664345.2 44138703.38 40085016.43 35265727.03 11958298.19 10526960.15 8666652.732 8468897.663 8640131.232 5476191.468 6266427.453 5360048.113 5039643.929 16008929.37 15624952.58 15993529.22 Nicotinic acid 164974072.8 161228510.6 158275869.5 130926009.7 115261313.4 112004686.4 34954931.29 32858430.41 31312496.46 31817508.7 28392134.96 35239840.54 57174129.65 57503535.37 56285929.17 46976879.81 53523327.58 40634527.49 94207758.26 64511988.39 93970363.81 77468018.78 76574261.51 77404219.12 Ciclesonide 25938974.12 27937681.91 25692279.72 16804499.6 17751192.12 21546360 35360558.76 37009286.32 40078438.12 43282037.18 42111004.84 35168908.08 23267645.67 29898364.76 20101684.38 26766681.05 23721105.31 22596994.94 28505454.84 30843117.16 27537431.33 31528890.65 31669281.22 31530378.63 NP-020583 71803141.16 103542700.6 99199618.09 126368652.4 105152810.2 117967537.7 51977525.25 52513347.1 56401905.81 37279278.29 42095686.22 35032130.22 24120700.68 12829389.72 20136274.97 12072270.06 16533074.86 18088013.89 43264675.52 74334765.84 76460284 56572406.77 57320484.59 56499785.26 4-Hydroxycoumarin 519613384.8 479175045.4 476175628.6 829507112.3 573419402.3 753358348 40767187.86 44784757.79 36586756.64 45704386.06 34664098.71 34383041.93 46209819.81 46645447.95 41761523.78 44082060.31 39283529.31 41215104.98 482969868.8 594437508 629534050.4 268708344.7 256118346.1 268368328.5 Aminobutyl benzamide 5602104.12 4443091.901 6238470.387 5010090.821 5264886.146 4723670.777 28823583.73 21249179.92 14251084.78 39218868.27 43559687.14 33826646.46 25519439.81 19222609.58 17574140.6 27981406.09 18718252.91 24821530.93 21690750.16 36518923.79 31103420.83 20234701.36 20121058.41 20235317.92 Drospirenone 48983900.58 51631244.75 45646557.42 53112913.84 40211090.77 52320155.65 44265596.1 46574416.88 42318269.9 39916476.06 45193969.43 33747506.59 17425276.31 11736698.61 12344004.66 10635536.53 12083682.78 9208790.584 33102403.65 11445579.89 17799441 40106384.71 39320286.86 40088663.76 Hydrocortisone Aceponate 35224025.36 40545564.63 28258778.31 4083880.026 16956075.92 9604605.943 13880324.99 17816092.99 4681506.738 17723515.95 34365222.63 33135953.81 44730018.61 46480582.87 40845906.62 29123723.15 59056788.06 37400017.66 95740539.55 29542783.99 63983571.6 45280759.94 50103990.71 45442569.36 2,2,6,6-Tetramethyl-1-piperidinol (TEMPO) 2604348.052 2366949.139 2302755.437 2165996.085 2220607.339 16915559.2 1712005.296 6192862.939 8640744.184 27297407.45 33737162.12 32480894.97 34877722.12 19474279.58 30905931.41 29886903.67 20050892.04 33399620.9 26427712.69 52231364.2 50278743.18 23526351.88 22321609.35 23504530.25 12-Oxo phytodienoic acid 71750235.12 61306623.86 62223056.46 212943186.2 163332988 201948103.9 16400339.33 9094039.818 15992528.66 25634122.52 23204781.21 32430063.47 2618742.741 2605136.614 2704159.174 2482871.394 3704840.439 5216180.063 14166725.96 32132793.46 58106843.14 36649676.68 36152703.54 36636271.95 1736813.521 1646004.592 1289324.653 7668111.421 7564544.461 12933550.62 337891.3451 268183.3824 232620.1459 796949.0386 670653.1177 1635565.805 107544.6062 112153.0729 124942.9874 89662.38994 105178.146 145173.578 287421.6919 1381119.083 3667387.588 1304284.512 1239843.445 1315341.436 Valpromide 848253.2632 878162.9257 783299.1314 1417354.71 2204947.395 1368934.203 1258521.919 751033.8535 582980.2276 21600677.5 23395961.64 31843184.07 43187393.91 21376668.63 27193711.19 27267607.6 31515524.4 27801501.67 27369062.51 24238971.04 43890250.98 13132720.79 13402189.65 13136551.02 NP-013538 3948431.963 3942409.614 4790410.404 27447309.81 36735469.41 29523451.73 31663493.15 33263562.37 35866444.63 35207644.83 32326984.19 31772972.53 16385667.22 29416127.87 23287149.28 26259676.09 28322589.43 23189762.02 18498917.85 22875574.58 20545480.53 16045224.43 15028710.31 16127462.84 Phenmetrazine 917405.9768 930116.6977 963304.6141 34012259.79 29986374.17 25971024.04 20432864.43 21679829.09 28250213.01 31545922.89 29108295.38 30360933.2 6306785.781 6897668.104 4540806.145 1625826.108 2264685.549 2236714.04 7319637.721 6124992.415 7475755.057 11122763.95 9958245.966 11138319.52 1-Methyladenine 83583603.02 80963630.43 68444602.15 40689302.32 56599044.42 43614906.7 6384272.338 29581818.86 30075804.32 23478305.58 34261649.24 30012883.82 7467344.073 9482780.21 8027199.363 3119662.072 2387011.066 3670478.827 5098698.053 2681059.207 2319002.21 35253596.36 37241134.84 35418527.01 Furmecyclox 515802.0481 584505.336 545161.8591 495951.6089 542557.6205 564705.9855 8090779.215 2994296.653 9778618.323 28804841.82 30106680.77 29705272.63 16311684.25 4784224.464 12340808.88 10033452.72 7686088.317 21330095.81 8577422.151 22327513.43 20230108.04 11114531.15 11530996.34 11102526.45 2-[4a-methyl-8-methylidene-4-(3-methylpentanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid 159156.8303 234204.1316 257114.2434 969423.4209 1327541.779 693764.0186 10983664.34 4097842.271 8323644.103 31805751.54 30668055.13 29536496.64 17138690.59 14446498.07 18869265.78 20940378.05 18020319.27 26257377.95 19093986.35 25211222.14 29094436.33 16005580.33 15863298.82 16003418.04 2,4-difluorophenyl 4-{[(5-{[(dimethylamino)methylidene]amino}-1,3,4-thiadiazol-2-yl)thio]methyl}benzoate 2301250.262 2027599.937 1741875.682 1800215.895 3275579.133 658301.1411 17307529.97 19019597.63 13940203.22 34043058.6 31325660.08 29436480.3 3980341.614 3119617.263 6697596.917 1351223.232 1642604.949 2749553.599 759960.0246 584629.1577 617493.0606 1906685.567 1764724.958 1883851.514 NP-015559 743423.395 570887.2395 554695.5894 600490.442 1063890.376 546423.0026 54742433.01 19890877 33140308.08 40169486.74 48245923.46 29381967.85 16223869.71 11052288.67 17327680.63 16504286.52 16069470.74 30265784.39 19607247.63 21182608.55 21219202.47 20794517.65 21799258.11 20832259.15 221583.0717 220230.3077 219058.8919 268137.6835 272486.5528 286656.8629 18340850.66 6002772.008 10721153.4 16527407.91 19870227.37 14710161.72 13116920.42 7537267.399 15172324.68 10756460.76 11459596.18 23488921.96 14554752.35 14883806.43 16682706.83 9234596.757 9478275.073 9238098.673 (S)-Nicotine 7269104.341 3903058.225 6377907.189 32549924.97 28292369.59 37686117.17 28283535.92 61266870.98 33414409.46 77300085.1 36301188.66 29179108.15 83263028.28 61573844.93 87986840.16 64398985.82 41010678.69 41790656.79 31885929.51 7104349.723 10758907.22 31322365.28 32970060.27 31501665.78 1,4-dihydroxyheptadec-16-en-2-yl acetate 840658.1409 928301.127 806150.1257 337571.8163 245346.2148 296267.4369 130908080 87497697.66 195946468.9 23977315.04 49563439.24 29077321.88 1454890.023 1022266.188 1716926.414 855960.3536 1361030.929 1441798.119 6157661.491 4984486.518 6116495.423 31683709.85 30143774.38 31619274.49 Coniferylaldehyde 6703759.146 4207290.692 4270472.787 9061786.457 2369439.053 8369670.498 16171206.14 12496562.51 7440555.619 21470022.28 23336265.6 28738941.92 6602315.008 11996022.32 14624434.83 5708115.745 6072779.543 10398242.82 13154908.9 4181678.075 17790183.17 13182725.5 13809614.06 13163561.95 Pyraclofos 11359394.8 11771990 8920273.492 7626555.385 6972070.139 5839611.039 29087557.56 27994067.68 22550244.4 39545869.5 32659038.22 28717952.41 24841820.2 17922538.32 23562818.21 32724112.67 26597842.84 25894858.66 27223038.91 30425672.51 21726027.24 21357692.88 23507209.53 21615993.36 LPC 18:1 52688697.92 44021327.9 38995144.55 661653491.8 611465234 586187345.1 78439122.42 84206167.22 73922616.13 22670991.52 28326249.2 28654282.66 18420985.46 18354760.52 16673785.28 23537804.35 24774621.62 23937340.86 12350451.61 4779687.711 10006605.29 65188271.5 64112426.74 65162838.06 Exemestane 26560586.66 25597349.67 25477858.62 12921230.97 11183696.89 14015996.58 1474935.703 1818137.334 2102640.101 20231404.49 7880701.096 28041875.82 15869352.8 18996186.54 14415342.31 20749222.98 20723465.04 8674533.286 25102119.36 21361522.05 748803.955 5185974.446 5365647.92 5186767.736 p-Coumaric acid p 2168241.809 1415880.883 1424414.78 1035089.226 680617.6716 1498057.771 7655514.272 8408794.061 8034792.912 27778663.09 23731680.76 27495238.59 23037265.65 25593227.36 28584936.61 18848401.52 16868047.28 21053614.48 20612381.47 18836676.4 18664283.21 12634881.14 14352475.55 12543614.06 Anhydroicaritin 3-rhamnosyl- (1->2) -rhamnoside 433838.3696 536141.6242 646923.5437 5000775.939 4837580.472 2089086.204 23181026.19 23455150.54 36162603.17 21169137.41 21426347.13 27492836.85 6801596.589 4682536.806 6913378.73 2015065.289 2617971.266 2688604.506 233075.9656 331148.8603 388807.7506 24159087.12 22352304.04 24638883.13 Decoquinate 108058.9219 110169.0518 122875.5046 110549.9705 113712.7623 115301.0111 1168555.111 528099.9901 1492712.249 18317180.96 23899421.29 27440144.98 13822598.15 12688829.53 17291007.77 31153432.22 21989152.46 20405327.66 20521605.24 32842694.18 31168535.05 13321838.35 14126383.67 13292944.96 98216.71165 92415.23505 87973.1271 91165.3347 90441.2288 87712.04544 89128.10521 82098.45425 93056.12446 1624585.755 2250990.358 2144011.487 1169964.678 888669.6593 1359117.168 2367721.673 1591182.695 1366267.223 1609972.151 2579353.697 2405952.079 1119594.446 1102187.883 1118987.778 Acetophenone 259986411.5 272735814.9 277303322.1 34091066.03 49260462.95 62363063.02 100611359 80692753.81 52013622.97 28544808.45 49206196.59 27249066.99 31603747.56 37707732.34 45222924.8 29088833.94 26944724.32 32406607.73 17884049.19 13796162.64 15823770 93292230.14 95107357.32 93381104.21 methyl 2-[4-ethenyl-2,6-dihydroxy-3-(3-hydroxyprop-1-en-2-yl)-4-methylcyclohexyl]prop-2-enoate 29487993.17 35478256.1 30734939.89 21674159.11 20256892.4 22326295.94 11431248.22 11523597.19 13861389.84 24328694.22 17958454.46 27108659.31 17683626.46 21294567.86 21712346.78 16858318.58 21509517.89 17471165.82 16681230.52 17737601.76 19018519.41 19002225.68 19551958.96 19004017.31 Spinetoram 2 590542.8629 632136.9759 576266.9075 624479.7972 575408.6035 626695.8776 14894482.4 14532521.75 12815751.24 27214238.91 28849379.93 26910378.6 21072449.07 22836108.7 19184266.24 3030452.975 4772313.912 1486897.694 6747198.471 7323663.993 4731745.066 13168666.87 11726936.52 13189263.36 PEG n8 9390316.245 6490486.067 1212058.724 33537922.2 3281934.376 9019862.347 996179.5993 775096.1056 14701071.69 387556.055 32795126.66 26862159.74 371638.4523 598976.7727 478051.0252 616195.9949 17321990.77 359880.9251 1307443.565 694423.5801 500772.6086 8057040.165 7555633.84 8077472.799 Caffeic acid 32526174.4 30449166.25 31420508.91 33664664.69 29917544.4 22932335.92 57020176.86 70827220.15 47485574.99 32254718.24 37172582.02 26682765.85 13084449.35 18853179.25 16997794.51 19290331.69 13996359.89 10832091.76 13196442.73 12202720.48 12376699.61 31331162.25 31297472.49 31330790.89 240291771.1 238902307.2 174243480.6 4902304.557 3636329.092 3096195.408 3624449.442 5436213.218 2558606.985 28317650.1 22020766.9 23182085.09 2768487.52 3291896.941 3684578.877 5091619.663 4174464.821 3715852.314 126935097.1 71323583.27 30437287.66 76356829.03 81010591.27 76432746.11 Nicotinamide adenine dinucleotide (NAD+) 2193700.058 2100140.066 1837693.892 42254619.08 46867711.02 29035221.28 59355919.87 59982569.22 45298873.58 20694568.83 30540747.19 26645716.34 38690339.59 30275273.16 31432227.38 46225690.61 45330700.84 51636316.63 3113792.181 1501584.254 1534210.55 23222029.77 25894615.97 23471793.7 Pramocaine 30424173.18 26811597.09 27394775.14 77632180.49 88670762.55 76387296.87 22798851.03 34223809.55 35641736.42 35407694.25 33439420.15 26546437.52 24735642.01 27045780.73 22540864.06 30050194.25 22247171.74 19683010.8 34798170.15 22524841.23 24924217.01 32326958.36 27957670.7 32100048.8 Phthalic Acid,Bis-N-Heptyl Ester 247645.793 251256.3661 225006.9251 218863.7954 215592.6789 201753.1786 28568695.09 18622009.29 30571088.29 25628390.52 29563844.59 26376562.27 14544499.18 7914712.587 13582322.08 12141236.39 13790721.14 22561960.83 13335415.51 16003269.33 18089378.86 16642713.33 16170160.18 16624594.31 Nadolol 896428.0686 851913.8605 769119.3818 1076282.027 1067982.484 1008240.094 1466531.202 957687.9072 1634383.727 35335485.11 40415028.22 25708886.64 27413207.43 2297390.87 8147137.527 13071233 4635507.503 14591195.18 21277176.38 19812350.87 19731383.11 11974666.9 12035416.34 11979144.97 119158.3209 113234.143 104636.9943 99197.73109 92084.22923 87732.8166 157745.7133 78983.31571 94829.54038 987900.3824 1392758.108 1322598.24 593833.8039 226040.7265 472231.5262 451786.7739 224643.4981 259146.5285 262229.1098 882396.1623 833742.3939 287906.0331 327590.9359 290602.6229 Eleostearic acid 980024821.6 907777417.3 896633743.7 1022218884 658761196.8 705664801.5 34794202.66 30840152.76 33064117.84 20234869.69 15484366.26 25249847.12 8116789.691 9839669.621 9143268.9 5768558.948 5203704.751 7837715.659 79285014.12 79233998.65 124985283.9 243941654.4 232011813.1 243523479.8 Bis(4-ethylbenzylidene)sorbitol 20890603.79 18583925.63 22579772.59 23095606.6 94606112.24 31551992.89 29513729.33 32408204.76 33176364.22 25329664.49 29764394.72 25151119.16 24529085.11 36601646.78 37113046.2 39761557.41 30272913.79 35171649.38 78992015.52 50992676.35 38032614.58 35455135.37 30562559.46 35783250.63 Melafolone 48931290.88 46993481.95 29089736.43 54986168.5 69852682.17 62362641 28872305.26 33059654.6 18953551.02 23884775.93 23697757.35 24945185.03 11637202.6 11618422.41 10962514.9 18548343.93 16170531.59 12144993.89 17194242.28 13040558.19 12444083.31 28394115.39 26392383.94 28340634.57 NCGC00385377-01_C19H32O7_4-(2,6,6-Trimethyl-4-oxo-2-cyclohexen-1-yl)-2-butanyl beta-D-glucopyranoside 71345037.34 54756415.16 64821060.58 7048657.898 24870649.57 19934787.66 23886762.57 22982280.13 16358826.9 49363133.34 22732007.94 24706102.09 73965902.58 69069432.52 77707084.93 68127122.38 39480002 62537329.5 112611901.6 148301286.8 136871393.1 54852563.12 52627892.4 54894878.48 Diosgenin glucoside 735462.6784 722852.741 628056.9104 783317.7035 743157.0734 733382.9908 817258.2971 751411.9582 730873.3835 11963110.99 756301.8664 24615487.12 57161352.57 110449521.5 98309335.63 5591710.384 15849814.49 13841046.43 6795892.62 442480.2442 5078731.174 16479165.84 14807065.85 16396377.14 Prohexadione 59519026.84 59038965.36 51349814.79 6730620.104 8396887.389 8122781.296 6178970.767 5551820.458 7582921.016 24896742.29 18390015.71 24236680.56 112266293.1 34824484.47 39994087.95 65485133.28 77231316.25 81303443.02 57841104.72 67640051.14 98723016.58 40881140.87 40497202.77 40849681.24 218754.6393 223263.8697 489207.3636 137580.579 265153.4717 328854.5765 615239.9025 723905.8265 234101.6853 8680373.583 14453177.3 12656810.71 10778096.65 7814365.436 8577509.465 7779772.082 4880772.435 2385608.69 4472147.679 8746384.676 5791970.56 3103834.975 4267105.705 3161437.269 Mesterolone 8800710.138 8907508.457 8091319.514 10351470.4 26227568.82 11480668.83 40556690.22 26778902.41 27325133.11 27236594.31 30709377.04 23349516.45 28826991.29 53975613.18 55632633.5 5857914.956 7178395.438 6278384.863 11755630.47 5163612.747 7167439.969 20257993.34 20209719.2 20257248.03 Viloxazine 3430757.802 3098987.899 3462986.481 19292229.14 17203597.25 15551393.22 24418835.05 24453605.15 16456406.99 22865631.87 23070341.13 23278512.71 5506690.136 6663100.28 6890579.326 10923777.03 9344280.061 5842390.523 6703563.22 1465682.942 2299216.155 10830898.9 9817733.614 10742872.29 NCGC00180410-02!3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 4710412.46 4441015.502 4508707.088 6494751.28 4305276.219 2827982.597 29172978.22 42373900.42 24941101.49 37079396.01 36845325.21 23135536.86 6213496.01 6877824.526 4731849.151 6326328.169 4832499.649 4896909.184 5316896.738 6796083.018 6141440.204 12109756.2 12741032.57 12116865.88 Quercetin-3-D-glucoside 73090867.55 71300304.89 69705381.04 16699872.89 15127597.19 12788543.02 63278813.24 82841497.76 33733376.55 52045754.86 44174853.36 23113631.44 4334618.845 3741107.688 1898316.329 5494829.5 1794810.398 2792956.258 2829567.958 5555556.357 2915893.764 30385407.77 30517865.15 30389070.6 N'2-{2-[(4-Chlorophenyl)thio]ethanimidoyl}-1-methyl-1H-pyrrole-2-carbohydrazide 17040396.63 15232757.33 12991655.39 29319093.43 20897590.34 18625121.86 20536526.21 20050914.35 15852696.19 33513834.63 26111213.32 22604485.65 22475742.82 22820251.36 27605226.67 35063302.38 34245220.47 33640456.09 68205989.9 59767883.15 52496083.17 21442259.34 20992293.66 21390826.79 Methyl 4-hydroxy-3-methoxycinnamate 12636020.51 14420535.59 13520480.39 21529035.67 26062620.85 23621412.63 24759410.46 24215321.92 25400402.74 18255837.76 21786321.05 22190480.72 9847535.446 8468763.374 10626243.47 12729875.95 9751732.497 8806533.857 7365943.807 13594590.77 10551817.78 17428874.44 15569458.28 17377167.34 Guanine 1584537632 1587045328 1587865750 355960784.7 314973400.4 363885628.2 30387157.59 23277915.97 38215818.61 24993219.73 18857075.24 21957526.45 15044428.57 13118333.62 14075706.82 9314350.365 9395127.44 7649726.539 161686622.6 116171835.4 169392688.5 457312981.6 425705022.5 455992670.6 5616008.18 13058202.88 15650508.22 4404549.553 3574612.983 4415299.788 144997.5484 202854.5219 430974.2353 225607.8504 148325.6493 180883.7005 153337.299 99173.09271 134635.5322 75555.77132 70770.70915 72408.39242 2008999.848 1466978.352 2025237.432 5433431.673 5327743.493 5432208.092 5,7-Dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-4H-chromen-4-one 21348294.16 22976315.55 21801705.18 17588830.58 22811148.36 18923816.08 20985450.74 36945041.54 14856821.51 38270053.76 30883135.95 21898194.55 8175930.938 9972682.545 8461690.643 10861016.91 8470077.983 10049097.63 11044349.65 14838898.63 11487961.09 18501334.61 17261036.36 18486476.18 28271958.54 28830809.62 24531944.08 19808976.24 23002451.51 23573659.24 21081072.65 21441481.8 15056970.27 35258089.67 25412363.32 25987436.42 12727950.47 13065636.45 11005998.51 17209563.67 11789966.61 14677159.51 17996644.8 21494947.64 15151328.09 21375815.3 22322193.07 21381366.88 Pentadecanoyl Ethanolamide 137088.6217 142099.9011 137939.5785 183749.8232 159638.1447 299453.8072 673783.2247 149866.3626 373276.0867 14703522.44 10814339.34 21621614.92 47913044.07 28834902.52 42846132.75 42573543.09 40426767.35 43235899.2 28513510.93 53916678.23 50689859.07 21995539.48 21261595.35 21999757.07 Allyl 2-(1H-benzimidazol-2-yl)-2-cyano-N-phenylethanimidothioate 1736316.381 1834014.863 1946113.576 2833748.338 3090984.382 5712933.208 15877683.18 14665426.51 12974403.98 23910086.31 24977266.88 21528897.27 13242507.09 14800428.62 12684766.69 14310582.57 15675385.19 11913979.24 4183968.21 5397485.77 2136038.175 2894875.991 3629064.494 2882532.283 BMK methyl glycidate 1908046.1 3481813.425 2616299.865 693808.3566 2733181.794 2203131.867 1582369.577 2008805.223 1309103.864 14725279.41 16183095.92 21333217.29 19396049.57 14179840.81 20756264.81 14324750.36 14760257.96 16938548.32 11837638.68 17283712.22 13773956.52 9358302.579 12929875.57 9246284.327 Meperidine-d5 39588075.33 37826763.43 47345625.7 55816856.87 56032483.35 60391683.13 41557875.47 39864241.67 28376491.8 24491211.52 32142380.49 21237675.99 2740621.488 4218978.565 3442352.182 3224264.216 4517762.85 5572499.274 6591283.04 3529497.025 1242047.722 35328598.66 38590675.91 35460354.55 Penbutolol 151218.5074 96429.86217 203870.6394 104259.799 115199.5514 145474.2601 431491.391 206862.7722 422572.7864 14943330.06 14952090.79 21191989.32 44481159.56 30713205.28 33300144.46 42174380.51 53395899.25 48202589.91 44077212.39 45208305.76 53699877 23419455.63 24724175.39 23408391.46 1,5-Naphthalenediamine 41495588.52 37429292.68 33405688.19 3710410.504 1840246.859 4276792.105 12939006.51 16651897.47 11329082.5 19148547.09 13251220.57 20646087.12 10439687.32 10137260.7 10978787.32 22925726.01 21331961 25889300.04 28360386.29 27665659.37 30194666.86 23811012.54 21094041.22 23793300.01 Oxatomide 60002455.07 62546671.19 62308688.95 70797655.4 72102837.51 75955479.27 54422476.27 54108755.61 52399281.75 38150235.38 38903421.25 20455027.56 25611656.52 25983588.58 29919176.19 29135305.13 36833139.06 30519838.18 27070335.01 29603347.63 25199074.36 46198592.59 49268799.96 46114544.58 S-Adenosylmethionine 4174251.696 3846710.687 3380896.662 23534795.13 22544768.48 17180273.58 32850796.28 31144292.47 25387241.48 20490353.49 23218494.11 20383459.67 41799177.18 28097742.72 29618911.21 21388382.86 21325047.95 22036669.06 8844758.978 9032991.492 5402687.542 13470206.46 17477026.58 13766025.73 PEG n5 1403862.056 6896296.631 1371930.287 292468838.3 76545829.3 294748159.4 15448211.66 3353344.387 23132716.04 3896791.875 25975871.18 20332135.1 7886258.89 4182754.496 4290856.935 6425429.85 19572151.28 2777308.516 6261994.213 2204893.556 2627516.473 23329074.72 23900797.55 23326772.49 Glycyl-L-leucine 2138540361 2128777216 2054767625 28436361.57 27235309.53 34735702.43 7994462.702 8926176.142 9838603.514 19903418.56 19997987.48 20331610.38 53411237.34 39411683.7 46747881.39 112637626.6 95810364.68 106996985.5 878159037.8 720596444.3 666475252.6 668338374.8 673382992.8 668310839.2 412799968 426706507.4 401208034.2 6284255.266 5683319.713 8748928.171 1193656.59 1375582.668 1871139.723 2112673.21 1682834.768 1873191.936 4064408.524 3091730.665 3674187.641 11886243.68 10760963.88 11855920.98 177000260.7 150135570 134697532 146937657.2 148807198.3 146936310.1 Cannabidiol 30481639.39 32468913.76 28452997.13 32732115.02 37563453.72 15339958.64 29717100.95 23548725.43 27151541.02 27902574.9 27603815.16 19995493.49 13695835.2 6322310.675 8047395.958 8639745.994 8756151.431 6911904.999 12498689.02 2318365.766 23363287.16 25222799.47 25634415.48 25235945.9 Propylaminopentiophenone 1984134.571 2224085.354 2194877.572 11656989.76 12025757.29 9440807.007 22795587.64 26956784.06 22942680.57 28341453.63 18079636.35 19819280.76 2374224.163 1667723.995 1851148.003 693187.0571 632898.6915 598815.782 4848700.088 5457638.844 5642494.033 10011285.59 9396587.459 9962705.703 4-Hydroxybenzaldehyde 85876647.02 88872849.3 81388135.38 7798339.915 6335191.273 7191072.219 7424861.575 7109572.187 6693402.258 19176588.61 13359708.82 19784211.53 13808555.58 9762513.532 9449475.325 19342161.81 18157366.62 20811943.81 34535948.75 29276122.07 31637803.45 29916658.04 31319074.2 30018897.98 Apocynin 13646068.93 13060101.15 7631634.41 18655524.1 19788569.61 17789540.93 27270384.89 19871728.62 21901116.43 21141324.99 21201906.9 19640749.56 14033184.87 8500428.191 9736173.263 15891894.3 15326569 13560439.26 12251547.25 13496969.57 9337382.16 17872398.14 19901366.32 18169886.25 9S,13R-12-Oxophytodienoic acid 725640215.7 690331961.7 696916697.4 129897007 98394941.5 108523977.6 15465963.29 15673112.27 11863038.06 15964963.63 17313749.04 19329526.33 9540198.218 6730467.041 7750501.61 9101676.073 9410865.623 13842862.69 206525398.6 182877139.8 191748394.5 170929708.8 168299316.1 170864365.2 Hydroxyacetildenafil 839301.677 853758.4775 853290.3095 406791.7043 387737.4585 392682.8649 5417934.421 4846215.644 7174812.566 17437129.64 15643589.52 19130479.12 11716565.18 8192808.742 11353704.23 3190777.225 3878178.743 2913762.204 5585894.398 6812597.295 5173429.829 6474081.15 6775202.874 6479924.111 Adunctin E 1485733.276 1408641.546 1344730.905 1019622.83 1220412.222 1043018.591 991730.4006 997598.9576 969067.1356 9505485.935 6413969.432 19067385.63 15949807.82 21972710.41 25982727.14 21923612.14 24970239.4 21172350.03 20592903.45 13564039.19 10977515.63 12369700.07 11245956.32 12318974.52 227084.7121 209911.2854 193848.5734 196058.5457 164695.0068 156640.2059 142537.4504 141376.4074 124906.7275 180576.3828 170662.4313 163922.5334 190631.4496 135884.5686 133347.1801 182279.292 144664.7679 149432.9261 3154250.045 6541985.283 7139893.643 499232.6938 521941.3571 501059.1985 Davallioside A 1801731.73 1742219.28 1633250.355 8587953.047 2756511.899 5859884.24 30561125.28 47401761 20514877.01 8081273.948 24278109.49 19039163.54 11784999.17 15337602.17 15930164.95 20472044.51 15519721.65 13197102.57 30629900.28 15541835 14429918.37 13735456.09 13319507.61 13729765.73 283788.1259 518546.684 254667.4693 1532807.693 1434936.359 1319809.694 7103146.117 10530370.1 7500753.99 9683429.835 7076058.07 2816806.876 1936041.459 4824108.296 2115733.907 7903295.599 3982921.309 4687448.882 5986977.859 5742019.132 3088036.912 2686556.89 3619734.416 2788859.864 Glycopyrrolate 78722.32386 89548.86235 88530.77734 105090.5488 122106.4874 148799.947 1142703.427 234063.1761 928596.9009 12425353.38 10394424.32 18938628.91 11124633.98 4565145.151 7334340.435 8021056.361 9046350.952 11822326.59 6403506.803 12860799.48 16597487.26 6969202.79 7099141.483 6967774.898 NP-008882 266744981.6 269934327.4 266817477.6 73918023.53 56256264.64 76067190.39 40300775.5 32868797.4 10779627.52 14604046.42 22301520.12 18822029.81 17734736.35 13146385.64 25533640.23 10053488.7 10537140.71 13704360.73 26202795.89 24122992.03 13932563 63633090.09 65436423.46 63649830.43 NP-021781 765230.4529 715622.3959 625517.3321 915057.8912 810699.9107 772870.9769 30484803.52 28000318.98 27409458.42 17600482.25 24433631.64 18557986.1 2824021.356 10760444.24 10326400.96 604811.7052 534736.7306 487179.3411 649952.0404 499075.471 476745.8985 10034435.63 10760692.55 10072229.49 Cyclohexylamine 2033010.355 1613345.829 3058149.415 1949424.796 1767167.989 1758691.211 4227014.243 1745852.595 4493286.476 18603920.69 15857741.57 18429076.95 6809595.459 8157787.939 7512934.233 8663302.453 12212447.9 8485288.984 6167922.741 6443324.752 9013494.819 4733448.093 4072720.418 4862476.315 Flavone base + 4O, O-MalonylHex 57983503.23 56103937.94 61063264.54 59114850.69 61459500.54 36586545.97 75184376.29 108275919 18660757.7 34678923.94 33259063.08 17945514.29 4302899.898 1406399.002 741497.1364 966298.606 1904612.524 698401.8879 1027465.295 908605.0519 1989804.69 30706263.25 31636317.78 30719992.27 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 18286214.85 17368592.54 16933676.56 4619068.262 3983907.634 2897801.493 23274260.3 29173708.99 18817910.57 27332511.12 22840136.49 17933034.84 4897983.14 4086738.288 3422103.171 4791904.471 2510023.645 2885971.621 3914837.995 5388496.071 3744552.651 13717460.16 13344024.56 13700633.85 Clareolide 3423056.704 2616186.893 3599418.576 2250814.972 1956160.045 1478752.947 12725557.34 10540124.29 9442232.275 15601446.14 16488338.7 17913783.85 2389566.882 3145196.232 2961428.985 1213158.767 844506.3289 999779.4661 1159551.114 1469232.542 1379030.162 5656601.867 5598417.788 5655474.23 Palmitoleic acid 764046.3587 387253.7961 990539.6619 805540.8778 1198621.608 597398.1392 7408524.142 2854362.116 4704963.849 21301806.46 25777674.63 17912651.66 12743123.99 6217727.058 10293875.74 10986507.88 9394855.664 7739441.907 7563654.459 11973088.32 10610181.84 8620456.037 6411671.493 8519020.009 p-Coumaraldehyde 111021868.2 107124894.9 108399571.9 13582858.67 14170738.86 15876232.94 8700963.63 9420318.853 8185351.956 17065356.99 11004348.8 17905803.58 18881310.07 10969295.49 16436844.76 39847123.87 36179507.99 47814558.02 80960169.49 91978042.05 91670052.42 57028401.18 53537282.7 57046557.78 Patulin 946119.356 1485137.51 1707486.487 1964709.914 2913146.191 1714924.485 17895100.35 23772612.9 18926916.61 19762769.01 19198837.95 17797121.56 7267929.883 6334074.475 7307800.079 6454114.937 6000286.645 11573023.75 6736758.457 9251048.46 7657651.669 10559552.62 7554267.771 10476556.44 Tolycaine 1726478746 1735246779 1782826683 96676059.19 87315373.81 109271475.2 9434525.765 10294563.65 12246827.31 20214550.69 15164375.18 17483468.41 30050235.51 22681850.1 30586182.25 91995535.94 82290883.06 91183799.77 649630851.6 598704253.4 451911482.5 449507188.7 423514660.3 449513232.6 NCGC00186665-03!2,3-dihydroxypropyl hexadecanoate 21313966.48 21241345.3 20164146.79 10673797.39 9626759.824 10775607.51 43522811.48 35032740.07 64570850.91 14973295.38 29322988.28 17296889.17 1063348.638 1041327.434 1366384.148 1169853.16 928200.5983 1136243.455 16684649.63 14377861.92 14546811.02 19109719.02 17177733.33 19043427.36 Phthalic Acid, Bis-Hexyl Ester 72761559.4 72886034.31 35474410.44 11221050.21 9522249.202 10497069.1 4116201.669 4728411.615 9987938.497 10801439.85 7959206.831 17258237.41 12152200.22 23160166.78 23068011.85 13295590.79 14416915.54 13141690.78 19637171.57 10817206.43 19925206.63 17917837.4 17159978 17968645.11 81325.9665 75742.93779 69950.08739 65626.57974 62446.77909 66015.93574 99926.42033 65922.75884 93328.92062 1655445.863 1721029.629 1160991.621 1193372.383 1087285.32 1562821.852 1338528.657 989912.4985 968148.9303 1372985.797 1798150.901 1816741.232 758137.3619 792387.9434 760073.2114 trans-Aconitic acid 18704739.09 18224511.81 16277255.94 16666423.98 16678050.63 17324966.44 9277370.951 10109726.27 8081984.731 12633939.96 14717928.1 17099443.66 50531452.58 48766810.84 61825289.27 72180775.14 67317324.86 71991316.89 60736864.26 62632323.63 65039255.74 41389792.74 37028144.44 41586554.64 53428362.82 62368017.07 57963530.37 24302445.72 25577780.09 27094854.53 14657436.95 14767197.4 13029032.48 12685494.27 13163000.63 20545262.36 21523336.96 19534941.55 18113738.96 23869583.35 19297562.89 21150476.8 49358015.36 49049295.57 52669992.98 32933954.07 32531801.49 32929004.75 Aminocarb 949335.9251 1622623.893 1887580.717 4381581.803 5029429.268 4344610.367 9991929.313 11993653.73 12537147.6 20513218.12 19920291.98 17036926.93 20922919.14 13405120.62 10181315.02 13160708.28 13452937.92 17284162.78 9982203.7 12858198.45 11505921.26 7006991.17 7185155.524 7002489.109 4-Methoxy PV8 177603.4503 173139.0736 162699.4325 219632.4201 151935.4952 614302.1732 590082.4442 221344.4287 443857.053 14702705.49 13565609.61 16878400.6 32274364.9 24756081.93 25240953.58 29755020.32 37545512.49 32527217.47 36311500.99 28487124.57 36945198.26 16918565.68 17832964.03 16935822.83 Benoxinate 636892.8889 701828.2225 720979.3273 447870.2655 454973.0859 600390.2068 7144101.238 2522210.745 7278038.459 19274940.15 33723445.45 16798023.24 6806125.719 909089.019 3169715.856 2730842.542 2439563.28 7995271.8 2194395.458 6774924.162 6041885.271 5555462.83 5780322.237 5538302.123 NP-000734 20837093.71 20969341.16 20641733.46 30331853.71 33563170.36 24352120.79 20620209.65 23390910.1 24804653.37 17806563.06 18133921.6 16790420.82 5425290.159 9041702.659 4945251.939 8721260.466 7525438.086 6394382.4 24627840.54 33872623.78 30106380.65 20828720.83 19973727.48 20846949.53 Isoorientin 4'-O-glucoside 2"-O-p-hydroxybenzoate 15440986.01 15038639.09 15204869.81 26496670.81 22958281.19 19289836.86 49448462.11 53615309.07 38592377.76 19318089.01 27014780.12 16510146.28 6271836.75 13386164.88 10465571.58 10741521.54 6371284.477 3747124.863 5871404.593 4973398.629 5570789.425 20091323.17 20384772.95 20091901.66 35060624.36 33176870.46 32746956.06 61476916.49 54021034.06 45618067.88 81723226.72 82339280.1 78163283.42 44465800.62 58760972.89 40635610.37 18689065.89 32539474.1 27086950.49 27960051.62 17799342.7 13244955.19 17766963.7 15180288.27 16959260.51 43180468.75 49971635.33 43235867.84 4-chloro-5-morpholino-2-quinoxalin-2-ylpyridazin-3(2H)-one 1630072.978 1337560.726 1214409.247 8629855.379 8399699.579 6967553.154 8149627.899 8482078.401 6336743.452 17286469.09 14994430.4 16087721.43 30024565.12 32912370.26 35081992.05 41089865.04 36175269.26 34206835.86 24736849.81 26573446.76 23499135.27 12840231.38 14995434.38 12956826.68 N-Fructosyl isoleucine 43289960.85 43528110.88 41157120.06 5288315.008 3443437.78 5109071.306 8688786.728 9096411.661 8090437.389 15192837.28 13029655.82 15927959.78 16530927.8 14577046.03 16879664.95 20702537.96 20362887.64 28165206.39 107474451 86871223.66 48665523.12 28965658.36 32029246.9 28776482.08 7073330.868 8527430.596 6820152.835 645986.2938 580754.4526 599296.1495 656145.5668 676925.1254 341443.7866 1157358.682 769279.1399 982831.5837 584083.1607 380246.2676 533519.7793 685791.6858 711187.0528 1148392.418 17525172.16 11545462.23 8520494.31 3899114.188 3955940.835 3898639.261 Isoscutellarein 7- (6"'-acetylallosyl- (1->2) -glucoside) 898630.2012 884064.0881 821455.1914 481704.2508 489807.0143 480664.0086 9652852.183 9915001.958 8088178.196 25215815.94 23848693.74 15875531.75 2589366.761 4044840.775 2735477.922 3545818.296 2648538.296 1901374.682 2597997.33 1425498.725 1368462.64 5454675.711 6171958.911 5463590.015 3008186.503 1747569.307 2098316.4 4226225.362 5887776.44 4959786.589 24872233.89 18997722.92 20959096.48 17630048.44 54552237.37 7758740.807 3271643.143 8955800.065 2079049.151 6867631.145 6299647.946 4440083.021 5372854.891 3528928.935 3865399.428 12671031.33 13167846.1 12670949.97 NCGC00347859-02!2,3-dihydroxypropyl 13-methyltetradecanoate 471591.2969 487598.6905 449372.7543 178387.7959 172833.3012 169246.3551 27065810.54 24520049.97 29736230.14 11517278.58 14786587.54 15727793.02 2201118.776 3191741.359 1738516.335 679973.6784 668659.1226 1122817.26 1359229.197 1522781.49 1458606.032 8034211.344 7264020.379 7997695.173 3,4,2'-Trihydroxy-6",6"-dimethylpyrano [ 2",3":4',3' ] chalcone 641839.8153 619598.2389 669607.6862 605259.9217 671300.9387 694747.8816 575322.4662 606091.052 564179.0799 4730494.331 4906900.749 15436467.28 1309335.134 1085967.51 1510756.908 619904.6577 408619.0207 328532.683 386459.986 565307.3237 1296192.084 1544220.705 1401550.81 1545332.66 134828.8462 125758.539 105062.5571 308280.0128 347403.3359 256278.0273 281666.8948 285580.8143 257453.3682 2819681.742 1814199.313 3425158.131 3685978.073 6864786.428 3685881.837 2188165.269 2950282.476 1751092.279 3143590.544 1927892.817 2550443.7 1061187.509 1190819.501 1073396.393 Dinophysistoxin-1 232331.0302 271840.0935 264723.0479 44992507.13 47899789.15 39989435.71 20317625.14 18639438.5 25461238.12 20149741.93 20468307.57 15295720.39 12329270.66 9949094.061 11572327.26 2653751.267 6311371.348 6961155.717 899314.2973 1133172.65 1240130.709 14930350.85 13990287.31 15008364.22 Schaftoside 46286329.27 28261190.08 22923376.73 15342464.07 17002948.74 16529173.02 16352093.83 15805358.53 9397011.263 47510428.88 22623327.45 15206378.96 7603603.557 15597496.64 7333520.414 11905415.7 6604441.773 8754953.231 11750294.91 13619608.56 18306191.39 16354123.65 16492338.93 16358964.51 N-Desmethylvenlafaxine 123089.1759 115367.5293 111812.6974 128230.8565 129133.6062 150886.4951 2639449.365 384244.0617 1417086.459 11705775.25 16309167.92 15047873.77 18278455.15 8523083.648 14195610.02 14307533.02 8466953.427 14472681.64 10696982.34 29345432.77 32261539.58 10397119.83 10192004.73 10392335 Oxprenolol 735590.0611 747328.3862 750000.5126 514239.5798 568543.9308 568351.4848 798274.8076 398010.7938 507944.3098 11732532.43 16388495.07 14802890.28 13669827.98 3577097.252 8583642.202 6033112.152 4877255.01 13723387.24 5448953.826 16977061.58 18892079.88 6658692.977 6707433.269 6657005.814 Ala-Ile 1140871164 1194437621 1119078355 84776882.87 68209609.68 84520853.69 11309696.88 4171152.637 8275184.249 173774257.8 135378430.5 14783451.44 19046708.33 10913573.13 112056652.2 15933347.23 18569620.68 15194976.22 525370556.2 423189752.6 449510010.3 504482611.5 491447853.6 504093013.6 159469652.8 173342542.8 154941304.3 18445742.65 14806023.55 19807141.37 7188630.33 999267.7932 2293321.472 68413051.79 77304061 86246296.41 84711990.04 47147535.98 44819868.01 30315895.77 77903912.4 54555713.23 129556443.7 103081581.3 104634987.1 114958921.1 119308774.9 115047372.5 NP-006989(12) 26737913.3 22648176.63 18839652.75 7859980.555 17247846.21 7106566.003 10984117.03 14477950.31 6423727.849 31615718.05 23699263.72 14751207.83 8257203.186 8298053.079 5073940.063 8772742.489 5924333.235 6658882.087 9134537.819 9964121.217 9125533.03 10999964.84 11518037.22 11076040.32 Sorbic acid 5057005.014 5030327.396 5213317.398 4832388.413 5294175.212 4948762.053 5831265.763 10697174.1 9067524.668 14812107.7 22122275.02 14363713.24 6084917.443 3276849.038 3299469.885 9919921.955 19936600.21 10978875.45 27966088.1 20388016.05 6104280.126 8569253.51 10638615.93 8557468.542 Okanin 4'-alpha-L-arabinofuranosyl- (1->4) -glucoside 39326736.08 34429621.46 36472866.11 23317901.09 37029244.59 36404906.61 51814026.98 61580046.94 36729376.1 19937462.35 18445373.61 14311490.98 2621043.072 1321279.627 1615388.357 1802424.124 1087473.492 2218320.76 1418479.438 1718349.417 1119643.28 21758284.61 22127471.46 21759591.94 4-Methoxycinnamic acid 1482729.874 1323178.478 594340.0079 4217243.325 2823969.218 3561069.717 14671441.77 8746593.137 7187173.811 5861123.039 4154125.738 14269227.51 16689982 17849385.93 16298782.76 19416200.67 6882731.881 13507476.39 2858083.659 4402225.338 3864630.751 8841402.735 7771670.879 8794810.113 Ouabain 50588786.78 54049151.25 65723892.87 17271623.97 12649126.37 21109510 18814151.96 1181543.407 21091068.53 9729504.862 16240689.82 14193101.09 4223931.508 6236275.723 10700068.37 1332511.338 1756767.456 2879249.88 2146843.968 7167694.668 6936294.993 21190057.98 20801432.4 21252634.58 64069981.14 91118123.38 81641100.17 254074365.8 263069083.9 283203120 294425034.6 277290784.4 257463605.1 142741554.1 171995107.8 133187837.7 43534055.82 60831952.73 81678006.97 27525370.4 23513754.02 26113255.49 20816019.38 15506148.58 9534677.03 122848532.8 126149628.9 122869238.3 gamma-Decalactone 349167.6785 337016.0787 298010.0796 474027.8941 339000.5755 209487.1495 1893494.057 2642954.287 4217857.676 11799875.17 18871413.07 14171951.28 13456002.45 5833030.199 7713420.454 7832892.39 6157661.302 5300425.089 5331347.589 9524386.019 8708988.821 6790277.427 7163517.475 6820418.045 N,N-Dimethylsphingosine 408870.6758 560021.9488 692444.9285 697961.4466 1140712.192 1774638.324 1631831.136 770272.7048 777529.144 14841393.21 13585316.08 14088824.89 29030186.93 27563618.67 35765513.42 30986064.44 35833420.46 46838963.91 27484837.65 42868355.33 16663970.12 17212488.69 21950380.84 16432146.15 9-Oxo-10(E),12(E)-octadecadienoic acid 956402561.4 911153281.3 904029371.9 255826782.4 180291193.6 243049332.5 27801993.15 33696783.38 28642844.48 18558095.43 11806586.28 14080386.22 12467260.43 17489172.07 14339466.23 7587072.631 8689129.159 11411113.35 275529392.3 175546397.1 196308849.7 221212213.5 239414506 221639545.2 Norfludiazepam 615240.4248 467201.5299 584132.5222 6850604.273 7733342.903 6422708.722 10778541.09 9536821.902 11785599.37 16007979.14 15041997.18 14042715 18170250.42 22302078.1 19316512.24 23212622.25 22134938.65 20364424.93 42131466.17 85571040.17 67799143.37 12368416.52 15857367.22 12384825.18 Erythrono-1,4-lactone 23082991.04 19339431.93 16932469.01 120847963.4 164907769.2 130261246.1 101961779.6 118242939.6 96337265.89 22432302.67 22373004.23 14000350.94 4750056.526 4112675.414 2874759.269 4892921.232 5306582.845 3710775.568 3154800.628 4904971.286 3465864.713 28955831.69 29215619.33 28971694.95 Gancaonin J 5440623.614 3018084.062 4259423.838 1466792.206 552165.359 2350092.798 3269517.371 1978620.211 2002756.99 8939622.231 6863542.246 13977807.83 11484723.41 8060712.722 13283039.69 11021278.18 12039151.68 13964665.93 9002863.347 11847609.03 16458610.64 10116246.01 9730179.598 10200514.89 Diacetalol 1580671.789 1639652.051 1670334.407 12288139.41 16676218.38 17194770.78 9198631.855 7615181.9 8269925.113 10377922.1 12061835.64 13719842.79 4884254.698 6243695.067 6600630.633 8637995.276 6079429.614 5282576.618 2597161.856 4669507.39 6139023.582 6129822.615 6338615.234 6121333.528 Oxitropium 1464524.642 1307091.322 1791431.228 1827866.277 2105240.968 2313339.262 8559674.02 5980828.989 7842379.377 6486924.897 12107247.78 13688189.35 8305287.481 10659650.99 17864519.22 8934296.367 11214575.54 20610044.74 12200958.39 7492474.096 15388617.86 7699703.625 7727954.818 7695683.675 2-Isopropyl-5-thieno[3,2-b]thiophen-2-yl-1,3,4-oxadiazole 16434643.24 16926250.37 15388358.98 3157777.118 4037820.68 3845615.263 3516884.153 3104797.092 4697074.355 11527307.27 9284149.837 13621796.73 58674788.82 20410545.8 23002220.95 31851039.01 38765649.45 42692389.42 28798099.74 33679471.93 49124314.96 18738855.96 18759091.05 18740125.43 Tyramine 113376497.6 129237797.1 134844200 15813272.59 24425588.02 32647900.39 49034676.31 40700472.22 29012209.55 12513737.81 24214909.12 13418717.02 12886816.65 18174950 22367798.54 11683945.76 11562273.43 15305367.64 7663725.881 6416709.298 5971460.996 41801120.89 42948444.55 41809614.44 Rubone 1075617.865 1154822.749 1160425.775 793651.3522 853914.2704 930893.0235 578162.7882 561711.9492 523454.2505 11216527.18 7991455.02 13201161.94 4387734.248 6511831.874 3724482.859 1296932.699 3203354.018 2179488.346 4145306.989 2264492.586 2695840.895 2904588.558 2716313.741 2909137.524 506880.5398 562211.3215 522704.6695 450315.1707 509626.6392 515754.4507 390964.8075 377007.7354 535820.5817 3381469.4 2766978.293 5516220.007 1082726.129 4846205.056 1162480.415 281207.4867 830688.1481 486028.251 623528.9456 393441.1694 386221.3559 615932.6598 580650.1854 615447.809 Anthocyanidin base+3O, O-MalonylHex 877514.3743 865409.5536 806479.51 1359251.565 1318509.715 673169.6486 7243419.557 7931334.017 5928085.13 19921289.65 18317316.32 13016108.75 1689167.97 3213560.895 2200586.103 2685252.005 2321859.419 1648597.5 1985080.085 1092346.661 1387152.175 4064596.123 4300764.527 4066888.21 Toliprolol 198401717.6 8309325.054 176494908.6 46256010.78 50442790.84 58697328.25 5756336.266 13793400.34 13090057.97 8396756.502 10227851.48 13004342.47 12779083.39 30636389.71 21235065.69 42863117.57 25836443.29 21550446.88 68314902.55 20455905.75 55375005 22928305.85 25489430.58 22909733.4 Leucylleucine 2652177817 2618309689 2581297141 101823372.5 81416211.26 109268260.2 9023666.961 9089111.98 10662893.09 15004098.37 11946237.18 12962237.67 19992398.6 16576176.91 19794489.28 56697053.36 49343741.99 56719796.93 925402372.7 779280925.5 673072569.2 712839643.5 716238804.7 712790673.4 4-Methyl PV8 148627.0101 155401.4394 131264.9853 231011.7567 174458.8296 178614.7985 861113.2847 386667.8803 434881.3484 7699863.668 10916858.52 12880783.84 12199832.44 6947428.903 10396431.77 9802772.902 10810876.5 8652978.337 7675844.23 11750944.78 16598173.74 6783095.885 6828276.76 6783636.795 Grossamide or its isomer (not validated) 55163948.82 50111989.69 48496248.18 35718864.48 25139916.22 64509177.92 1150533.97 3954055.509 5597944.124 11460475.38 15390352.26 12763257.19 3040352.876 6707635.979 4766081.354 7145126.793 1888889.175 4970229.444 10727810.1 2810366.673 8402363.711 17193369.13 16346301.82 17164351.61 Sinapine 52783259.23 51900525.01 51039941.57 57079311.64 78993320.18 45279553.32 12358736.4 22504564.21 12309291.32 9242036.852 6951996.066 12744662.82 81416562.2 13495869.53 57339509.1 21912041.27 26085702.61 84401642.66 15585487.22 52967300.88 45386379.71 38263045.14 35350760.57 38332889.67 3,4-Methylenedioxy--pyrrolidinopropiophenone 134465917.8 139419992.6 134498054 123681352.7 88758132.69 111955066.5 132131930.2 113230986.1 94937795.32 8806600.342 15592045.45 12727406.76 2907165.214 3695981.088 4036018.047 1780168.621 558088.0331 559581.3211 621847.4494 378453.4282 2191349.368 61330916.44 53115042.75 61373024.89 PCEEA 147331.0376 219605.6244 208984.6092 378143.4755 445624.3752 441357.2949 2280325.093 1291630.202 1766894.771 8827923.168 11162748.02 12328593.5 12308458.72 5558254.351 9970795.877 6535609.575 5232581.91 8872330.631 5548585.746 14367183.64 18949958.78 6618667.703 6482476.752 6619720.254 Ala-Leu 26589350.26 5765550.104 40372273.28 5389448.468 4612676.585 3993341.467 1458843.224 1822760.145 1829667.728 9653131.014 11254362.92 12211102.31 15996191.69 13485937.32 16277350.29 33791519.88 31115216.15 34797967.84 66466218.59 63468901.26 54868928.74 27980351.02 25863766.11 28151045.38 Diospyrin 1038132.106 995729.9545 953589.8774 11413504.61 9488796.799 7644193.82 9117914.754 4715861.842 7150575.391 12154389.38 10694573 12120034.31 7081882.08 7002391.316 7633191.959 15197751.54 7875223.604 9349041.75 6537309.579 5967100.531 8628467.163 7774475.537 6040863.065 7718057.498 phenylethylamide 275 105576.8604 114177.5301 166438.8318 219875.8442 333985.667 287777.1438 547097.8813 271833.2671 271490.6605 6677359.018 9862121.598 12011392.13 14503682.91 7696837.725 11354173.58 10185619.44 10768894.9 11603004.8 8116977.22 12831986.03 18136380.23 6905533.247 6979014.852 6903744.775 Vitexin 6"-O-malonyl 2"-O-xyloside 118815353.9 122462827.4 125257638.8 120343756.6 131097589.9 88022278.06 35392971.75 43766815.61 28072387.49 26253965.24 23736457.98 11650522.23 9409032.257 6462057.067 7805845.094 6238029.148 2611826.28 4832656.077 4812136.494 2368632.426 3732735.994 37084115.48 36340683.18 37045641.83 52218331.94 51938391.24 56576859.97 58454070.66 68537270.82 46778228.26 12645332.34 19174940.2 20006434.84 40251867.54 7621732.412 28981790.9 5485778.543 2022264.186 5768069.884 7271412.725 1531200.561 4438380.485 6193213.2 3549082.478 1173541.213 13696823.46 14962974.82 13742675.29 Metazachlor 3308225.367 3334188.976 3038052.06 2061768.686 2048139.525 1892399.879 2962397.415 3128496.327 3703882.807 19406849.5 18491041.26 11590049.06 9916111.779 5253907.597 12744745.51 7345554.505 7856660.377 10898637.7 7043010.947 7579487.77 4280551.021 9939383.966 8619840.249 9930008.753 Procainamide 5943783.145 5735184.665 3156252.274 5621315.358 7620781.966 7407558.432 7817444.021 10499156.89 6655416.09 17082406.96 12882609.87 11494361.79 8637974.04 6746158.635 6191727.625 8672308.161 7675084.72 7769717.243 6238642.897 7957624.353 6860332.17 8448829.195 9077735.609 8474441.997 Fenpropimorph 595320.0096 585603.4841 525902.6202 344788.6746 305336.456 329485.9776 237909.338 250467.9567 230326.257 11017538.07 16528902.88 11427069.85 6202426.995 4128741.055 4674223.822 6784135.319 5243150.147 4897590.051 9478341.516 2385297.871 7178490.322 5328362.052 4449321.588 5337402.999 Leucine methyl ester 5085150.525 5255594.15 4716073.662 14539038.79 8333999.499 12694389.41 13283169.66 11664145.98 14439974.24 12826670.86 13817771.79 11411879.3 19369900.61 14836715.84 17511947.66 34119349.56 29064933.65 30908355.06 39875358.4 33398854.38 26194510.04 16259626.52 15062542.58 16281617.73 Heroin-d3 17837572.47 17816255.11 18336129.76 92538121.25 122610833.3 93007738.07 22063038.05 27562830.85 32663738.21 12217410.07 8636952.157 11293435.42 11506793.73 7388063.997 7941221.348 16324117.19 9482773.829 9213181.51 10451086.86 12255572.06 11455714.83 25328687.47 23806771.43 25332529.58 (S)-N-alpha-benzoylarginine ethyl ester 14042223.65 18128430 17609080.59 20088567.64 42094130.02 25082996.7 1822887.348 22838807.25 23165110.82 22619210.9 23564242.29 11226586.22 30806386.24 16106699.42 28114400.68 27043265.9 14650132.3 15725781.42 7956393.545 16485565.6 20029062.56 20872607.17 20437519.59 20877044.87 NCGC00169371-02!(E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide 14887132.21 12847708.58 16392998.73 807777.5392 840209.0586 911417.8514 581110.0975 554864.7372 508178.9243 8888798.347 26625235.62 11169426.52 27169031.69 12203205.68 23772733.25 22462606.03 19497620.36 19434917.25 29764417.44 33879503.39 57891568.3 16917561.21 16834316.83 16915068.96 5-Dihydrotestosterone 91102.24508 100482.2655 144791.0062 147152.7142 101261.3903 218675.6739 3653213.093 4264240.881 5912274.09 9812062.737 10242498.24 11084717.44 5936938.935 6726288.136 5252385.958 4665192.556 3569931.307 3218453.862 3348726.086 2272110.886 1607276.628 4928336.6 4903083.015 4927916.59 Lauric isopropanolamide 247078.2023 248306.4795 277077.7528 210413.5053 200714.0485 232342.9074 700285.8766 126753.7211 316476.6641 9917748.192 8863189.424 10861932.84 16445051.71 6413460.846 10944179.58 10071528.98 9365454.284 14302710.92 8523635.484 16639655.29 21379458.73 7385693.014 7424049.901 7385866.466 N,N'-Dicyclohexylurea 11659358.39 9900879.467 13241526.06 26606515.42 32687087.31 25948162.96 58686940.66 19837937.13 9518790.168 11004876.43 8713344.785 10719945.12 26529990.62 25611580.38 29879360.81 14147943.35 15046075.14 14975525.97 31114797.37 45520573.92 57217066.78 23968048.32 24455555.34 23959311.7 Xanthoangelol E 3354624.745 1889297.455 2938834.295 1021397.442 968053.777 961130.9099 642626.8676 651135.6036 636117.1098 8163483.432 8824706.703 10690952.68 2180222.73 2856605.872 3104416.786 940982.7781 936651.0889 946639.6116 1492154.667 1270133.295 2008620.158 3753369.772 3253589.999 3737771.598 Uridine 189097335.3 194337752.1 186078676.3 126992537.7 100020576.2 114875065.4 10152173.97 8750823.638 18191093.36 8334546.774 6263628.311 10510236.26 1514064.154 2166290.449 1515447.124 1877614.426 1699760.403 1774528.504 43094037.29 37294872.75 41855079.31 63447253.53 66076893.18 63543086.91 1843518578 1920876772 1799725599 1220901449 1014709464 1229315468 104019213.8 83420594.98 180074707.4 96342343.84 66037012.69 108851553 16230430.63 21064423.95 17141209.24 17042801.76 18822095.59 16782292.23 384458724.3 354721163.1 397585388 620988207.8 618876093.6 620974309.4 Phloretin 3',5'-Di-C-glucoside 2215368.888 1991556.9 1829959.407 1821639.025 1935427.266 1339817.651 11797527.52 13514421.97 11539485.92 16953734.31 16275718.91 10334239.5 3150578.089 3001859.633 2710852.737 4837231.448 3193772.467 3746891.483 3006745.067 3357666.827 3303528.11 4538062.541 5149278.595 4528421.887 7486535.021 8827841.348 8519781.183 6600647.524 8422546.172 5538319.058 32700222.24 7017312.137 37076506.36 53609403.32 60415644.41 35447645.59 11688952.6 14477241.45 11422809.76 16390753.25 12092836.37 13490604.83 11426734.49 14304893.85 10516947.47 18395071.19 17089010.9 18412678.23 NP-019498 2506005.071 2822029.687 2750201.119 4161749.523 2449739.316 2210813.076 6125952.637 9046907.148 5517137.108 18060380.59 18659451.73 10322607.06 5277114.589 5761728.601 2730974.197 6054701.908 4411247.726 3056057.634 4668203.381 5445718.22 4879931.325 5770133.111 5438994.837 5772696.467 3192725.092 2354490.638 1597352.455 3191669.403 1311551.652 2578615.303 7158194.246 9871552.286 6584706.929 21015192.35 16723754.8 11203709.31 5503738.122 3967352.389 1534176.683 6279447.012 3452777.991 2612462.731 3633312.186 5880295.611 4150784.831 4661264.574 5449980.907 4709903.981 1-(4-benzhydrylpiperazino)-3-[4-(1,2,3-thiadiazol-4-yl)phenoxy]-2-propanol 6261345.523 6675679.439 7162078.22 6101717.227 6456030.562 4394139.633 4273259.622 4111850.407 6382998.64 11430544.49 9096978.878 10289137.55 14991229.38 14714256.66 10320579.03 16047500.88 16450208.63 15747480.67 17359078.91 14564214.31 13177438.26 9397392.88 8473045.296 9409180.949 (2E)-3-(4-Hydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]acrylamide 1669475151 1670709081 1713033682 5853506.013 5677399.974 11026292.48 1681511.697 1658568.408 752207.5271 1305253.026 1856256.445 10285045.64 464085.5921 370728.0008 681974.5403 730322.929 425025.9454 544971.4 534255.0038 519155.689 503446.0885 362595307.4 354662234.4 362396529.6 Phenacetin 8567143.827 9298265.441 9653888.293 13119173.51 15704150.75 11537997 9399704.76 10173594.97 9582255.832 11290336.01 12521053.49 10166361.02 17108806.56 12879457.67 14601492.32 35206785.14 28362772.19 31581211.89 42531827.93 37028402.58 29709058.81 17939843.06 17467139.76 17922076.37 Dibutylone 1020309.927 1146213.406 990751.318 1083894.711 2741136.115 2642191.116 3993283.355 5043255.942 4743190.82 10159098.6 9635204.412 10085810.81 6985517.098 8262469.972 6506509.755 10622696.34 8169455.427 7605382.696 9034676.463 7196949.075 6772617.375 5098759.607 4901610.456 5096769.883 Bufexamac 995618.4108 889458.6266 859606.242 538355.7426 497945.9189 515910.1721 4715041.069 1528687.994 3925287.085 11361317.24 10236232.94 10040648.96 4487368.455 695162.6292 2706182.446 1391477.53 566624.7207 3550376.633 1646559.635 1095873.414 4411355.313 3234221.803 3264469.46 3234894.074 Narasin 348323.2608 320485.2058 267183.776 451256.4854 2746719.368 2070476.644 4675543.615 5285542.796 5710113.117 7867190.848 9017960.758 10027705.05 15016013.09 6882929.82 11153168.84 24420650.66 19410104.9 22569277.56 2609006.441 3486542.963 5743918.291 8205451.611 7698741.211 8168323.39 Demethylwedelolactone 1185165.289 1324923.218 1260127.13 3673134.65 1408432.456 1797108.461 14820398.75 17259534.95 13128262.1 12444356.51 12936264.91 10004888.04 2384218.02 2861896.163 1485257.947 2337232.51 982340.6153 1397712.346 1830028.545 2198434.352 1508684.251 5537483.116 6294116.754 5521784.946 PV9 131270.5529 137501.7131 138935.0781 285685.6786 268206.5621 250283.6591 1435480.843 337435.8186 724071.7094 6990430.112 7185352.01 9989492.055 10668138.79 3040173.722 6867952.891 5329192.456 5139405.204 6274564.824 3595798.602 11896754.95 15978795.19 4785360.279 5034967.754 4780239.173 2-Palmitoylglycerol 401383.3893 357592.8623 209674.8673 237823.9713 248556.2658 209954.2162 4613623.259 2313724.111 4457730.55 7650915.443 11945986.52 9776785.669 269557.5952 690318.3002 356646.084 241354.7978 322939.4245 208705.7694 291717.1478 355024.7239 415973.9702 2748417.649 2464925.666 2734669.94 3-{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid 688144.246 716724.4358 677669.5241 928848.2783 842751.8277 927979.2999 9120808.313 12087694.55 5274316.786 13762454.28 12727050.39 9775455.814 3958368.185 4633581.944 2510038.408 4798229.581 1704888.861 2984158.399 3306915.804 4273793.225 2894973.739 4966364.968 5313082.302 4975937.241 Leucylalanine 2137488781 2150079786 1952974828 76577376.21 60911617.35 76423565.96 6876751.072 7660909.273 7471735.314 11914575.02 10018330.06 9701851.55 19367630.82 15331498.97 18836630.17 59421573.37 52034460.59 56837751.87 708520997.1 615889172.2 551559657.8 563458839.4 563307490.2 563460155.7 Linoleoyl ethanolamide 352478268.5 368795572.9 371882882.1 24366417.92 20343092.43 28645784.37 13487543.33 22244553.7 8875140.703 7952765.98 4678798.031 9451377.828 10094808.96 15917699.58 12494518.07 9614849.6 15242310.91 12565282.33 144209106.5 154608085.9 237106401.9 94174447.61 97620473.93 94127852.08 Coumaroyl agmatine (isomer of 1297) 223107601.5 212049738.9 220252120.7 431709146.5 512094299.7 364888231.7 2768097063 3565698365 2675887658 46896690.7 43977198.48 9450050.57 6138990.619 3625206.077 5282733.582 6082258.149 2678915.499 5215871.377 1082909.267 4698124.389 3238523.65 677682955.6 640834101.8 678239681.4 Triethyl phosphate 7533018.999 1669834.761 23869832.16 1760579.15 63459421.64 35511112 17423683.27 19450858.07 4245613.977 16052952.51 4504437.021 9419308.706 27632017.79 26057995.98 30943391.46 20887128.11 7992749.26 23614811.47 25248896.53 14704454.4 19523712.63 14000427.49 14337322.19 14013766.57 3,5-Dimethoxy-4-hydroxybenzaldehyde 2475944.438 2692771.937 2619269.959 9546019.681 9940027.053 11303597.76 12079488.43 9206955.799 14361302.97 8407293.802 8743534.847 9393736.767 4234967.532 5464384.742 3028585.571 6930641.266 5893320.448 8623111.455 4150626.924 8743075.338 12155887.48 5069352.943 3887636.044 5105550.09 13145559.15 13430478.57 13185483.03 10138971.33 8900444.033 11843958.62 3286017.042 1883265.507 1766369.502 1066064.899 1686707.857 804042.4799 2412984.093 2142328.64 2739659.63 2582997.223 2279935.044 2841678.305 4743119.175 4918932.625 4379811.338 5652036.582 5257301.009 5633269.844 Ecgonine methyl ester 8604528.873 11824526.04 13291884.69 1059964.297 1950549.982 766242.8957 823594.8056 621824.5882 552630.0238 7745560.653 6818636.509 9346701.776 12517023.75 9394934.042 12857234.79 8047267.122 9607885.473 8662309.949 3919040.398 6927168.082 10110323.28 7000151.578 7722401.761 6971690.348 Kaempferol 180632562.4 146329927.8 207929816.2 79807424.57 80669008.92 68407893.68 45813825.09 61277801.52 28646819.79 12000859.29 13123112.82 9330539.443 4978309.207 2710198.389 2433449.355 3171415.615 2763277.051 2830051.061 13119373.71 32546439.86 28590957.29 72309414.49 76514656.65 72322980.81 9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.0a,]undec-6-ene-6-carboxylic acid 2306552.659 1769333.365 1991416.867 888220.1114 6533127.437 7734479.27 4904702.8 5943425.934 6843245.116 1067695.487 3297994.167 9286838.816 9734499.994 10008429.43 21245871.67 20594881.58 24101780.1 32455868.06 9451512.507 5455765.277 13694216.66 8161835.596 9116159.329 8030604.074 Leucylproline 2475408201 2360882276 2454004619 43199951.39 28662816.21 47052289.01 9818219.695 9831236.034 11178200.16 8429429.469 9651582.078 9163778.208 7293340.626 5497342.857 6009704.638 6751528.115 6804783.055 6454052.519 449471469.8 719592715.6 759000418.2 763315665.7 721653123.1 764916034.1 181810381.6 195331436.9 166134255 9595778.979 5689120.99 7717082.8 1192609.876 1181321.305 1279427.431 1241751.164 231694.3597 341997.2357 991553.5265 756367.2097 230305.5926 686115.4677 462909.7343 476938.5061 33798856.76 56559051.07 39608393.01 73466875.49 91546740.32 75545164.24 All trans retinal 6785806.445 6648654.155 6348768.29 7069145.838 8844463.489 9883642.025 15950676.56 9147950.392 17919157.8 12748283.15 11891761.7 9110188.641 5327469.025 10358758.23 8115167.69 5571371.178 1756046.299 1927802.871 5293698.54 9975834.407 4772361.78 6044084.749 6197813.326 6056004.246 Palmitoyl ethanolamide 23186625.36 25379318.56 25157987.92 6088297.571 5110062.711 7460743.268 2831618.555 2419190.113 2885663.734 8217206.23 6435344.567 9097069.275 9876114.85 5624953.898 7845325.457 8207641.899 7075814.717 10511885.44 16493045.24 15923147.58 20005300.68 10984122.09 10556646.36 10999935.51 Buflomedil 627195.7995 622521.1795 631219.2634 531179.8548 548509.2147 619830.0878 552951.063 572298.1707 571932.0654 9703404.558 9341430.269 9084450.643 7541727.307 887683.0748 3070468.563 1709872.792 1395117.505 3735602.234 803569.0939 3926122.639 5409659.051 2326480.28 2437314.623 2326326.659 N-Methyldioctylamine 493149.7159 536779.8116 517962.7566 494308.1034 487781.1693 487981.2335 905671.6702 679788.1066 829118.4929 9082412.545 6756481.299 8843918.162 8341251.687 3711597.722 6663614.653 7961786.622 8167599.356 11875920.91 5214117.482 3738904.206 11889472.1 5295665.557 5356190.469 5295593.63 Pulegone 2912177.197 3284579.513 12090269.31 9805137.968 34988698.84 12657661.73 1775789.412 3024294.132 3729121.803 8510848.428 9846740.496 8632245.691 740195.3768 8418858.733 7734448.839 723604.5779 503186.1533 689846.5674 1001313.774 681969.2752 2038264.909 1383784.314 1434361.05 1373015.664 (-)-Caryophyllene oxide 164385094.3 150971879.4 153867660.8 84035748.58 72613349.45 86652331.51 19462654.88 25742565.09 15366069.01 7094576.8 7041729.113 8583745.581 2720165.227 4126383.158 6039011.215 8134035.982 2868261.797 1879456.717 16263546.83 19920550.46 17834385.1 49980554.17 44309535.33 49936763.01 Spiramycin 2164278.625 1062700.157 3983996.566 30911039.63 25094923.68 20425214.25 14770175.88 17631593.64 11462067.65 10245702.81 11961813.07 8468336.232 8930456.168 7717054.342 6320805.826 6222686.566 5542994.951 5957352.405 334217.3444 335010.5919 327958.8563 8653566.751 7906233.516 8644837.02 Acetylarginine 204808289.1 200683498.5 186804933.8 15727910.56 37784159.47 18829880.75 9306936.805 9983765.842 23952477.28 10248866.32 6270172.954 8433440.56 33152449.83 25100645.59 31956539.41 49670163.16 49175579.32 70646554.33 7347478.454 55119271.42 61678498.57 64948091.21 70833049.33 64993592.03 6-Hydrocodol N-oxide 1089987.433 1063785.455 949999.5271 609391.1306 631405.7948 762045.6898 2449206.041 1083635.047 1297550.119 7529383.057 5496842.384 8385463.757 705517.9604 1963102.614 904428.0448 479887.2144 510814.1069 498398.9129 2022064.302 940289.7949 1617355.611 996566.9718 1154432.322 1005715.266 Tepraloxydim 592645.1303 649840.5529 845397.4521 338186.3873 340027.3747 431822.5438 191349.2919 224804.9999 294538.9294 4889301.244 4559360.316 8380806.621 4570939.132 7683861.872 7862842.664 2920537.855 5031099.694 5967297.807 1944416.966 2665672.401 4249983.053 2376894.099 2037685.581 2449451.872 Scutellarein 7- (6"-malonylglucoside) 879600.6067 881623.3394 1035937.464 1432945.009 1658287.718 1603827.139 2926919.403 3148566.568 2749235.228 9213447.183 8235770.961 8300090.765 2068912.475 3295252.525 2343302.855 3160417.513 2486297.886 1511072.886 3083124.4 3289277.695 3309482.257 2733905.344 2424593.954 2752594.299 415803.5185 463096.7803 434642.5474 1492805.085 1909131.676 1270780.394 2332041.452 2626063.041 2085486.965 8628021.098 7778351.415 6103753.815 1762839.502 2149474.512 1401926.443 2301901.481 1561637.007 1829563.127 2250200.836 2842283.323 2218573.498 2108855.777 1865466.493 2104252.437 Convolvamine 1331201.236 1224942.168 1294491.545 1324448.44 1211308.52 1774132.493 795948.9798 990172.9089 1181881.04 6398094.65 8992879.582 8220215.529 2192334.065 5016520.468 2643949.439 6639586.475 2992360.867 3923839.072 7505219.473 4720168.427 5534360.189 3930739.245 3574820.126 3916651.679 Guanosine 5'-monophosphate 31119165.2 30246513.15 29570390.88 22592553.69 20072943.82 21656147.65 15402311.12 11904283.97 12387159.77 8055147.069 6336077.209 8094750.712 3703227.186 2694056.472 4956419.751 1642486.628 6054446.667 7016603.76 100568597.8 97886521.2 106230720.6 27544675.91 29388929.94 27638214.52 Dihydrokanakugiol 4091363.41 5831232.215 4404380.279 33269231.64 44637535.94 34845117.25 17605760.86 18556184.56 21346574.83 6536247.787 8484877.792 8057140.367 5836302.416 4711774.863 5098448.473 5247982.879 4889691.815 4628276.973 4079670.939 3291802.127 4260873.563 9553204.647 8911396.927 9567371.222 Skimmin 1412155.59 1281382.87 1589326.129 386744.8267 332359.3212 448878.4944 300698.192 264540.7282 291229.0917 5389260.575 6145829.23 8051705.114 5057386.05 4318829.65 5770274.51 3677389.959 5586138.724 4374634.637 565584.5605 1785827.716 2291205.119 1897581.006 2014847.885 1887150.462 3-Methoxy prostaglandin F1 451010.3694 481072.9396 505011.3321 513040.6206 569652.1327 553906.6988 6601177.958 4677398.014 7004850.766 13447384.35 8894318.462 8000236.787 2454532.125 5091399.774 4386915.215 291306.5325 770126.967 1034817.051 260626.0044 846873.7219 886607.044 2985184.253 3162637.528 2976725.023 Cycluron 7415204.122 11467603.71 7523060.085 3255187.529 3855739.698 3126909.171 6531940.27 6324251.315 9125825.397 8336324.824 7203300.032 7902270.242 4501255.102 4711648.762 4040227.059 3863212.709 4042216.129 3841554.835 4621966.376 4463132.602 7209348.119 6182971.302 4843953.28 6195646.354 6-Methoxyquinoline 560948006.6 575826118.7 687787569.4 5596526.546 6865602.066 7120532.463 6276169.318 10213888.33 6061860.782 9515794.495 14153686 7894105.423 3482665.977 6669642.545 9698483.516 9551771.557 4779005.248 5896645.87 13109386.68 7173079.332 6437566.393 161841987.2 154447754.5 162006406.6 L-5-Hydroxytryptophan 9525401.842 8701219.013 10043171.93 1982290.156 1526553.643 950037.4645 2482370.441 4382569.712 310241.8084 9760412.531 9408909.703 7864845.764 4227585.819 3855099.834 4029068.629 6696795.34 6193795.6 4716663.158 3531101.451 3007899.867 2824174.651 5826990.008 5763298.517 5822482.984 Valethamate 1988063.234 2875354.695 1930061.505 3156407.952 9656483.598 3152496.549 4053789.234 6440887.915 2540609.646 5966407.469 5545545.765 7810854.179 21645153.52 16565508.29 16712772.74 19412027.94 22513446.2 24237884.55 21367339.23 28018275.66 29664393.36 12713806.29 14051919.1 12701211.05 3,5,7-trihydroxy-2-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one 1467557.174 1377544.711 1247984.132 940038.5973 872557.6676 774028.4007 8741057.941 13150918.16 4044840.041 12182002.35 9704864.857 7770983.92 6413485.896 6331812.663 3851814.53 7611139.191 3487343.9 7272584.04 8241283.644 11849222.49 8316610.632 5884452.375 5376167.468 5861431.243 Germacrone 10390344.62 11094081.85 18702517.25 5892890.181 10663679.41 10863847.75 7629459.248 8702318.553 8902094.366 6331024.723 6865218.945 7708534.663 5604202.91 6533864.332 6975823.037 7677009.718 8195693.684 11560306.53 23908652.06 9577467.806 4026927.04 11088427.07 11543636.51 11047599.25 Etoxazole 10901474.89 10328621.21 11527194.27 20505282.18 21334922.99 23348984.46 30464753.16 9392376.918 5869710.815 8534298.216 6338047.531 7690944.554 16105922.84 17087179 18190199.87 10141182.58 10992651.12 9758578.524 21723481.29 39018119.72 43740733.45 16635707.64 15859184.84 16682390.92 71788.09638 71690.98165 80169.34819 63089.20481 63155.47037 64395.37952 66052.70523 63039.18836 62805.18295 3201208.781 4650893.419 4640605.388 5922011.188 2029592.209 3536939.674 2305962.409 2666450.136 3602847.157 1719965.734 5930590.778 7487232.587 2077535.201 2203201.679 2074664.858 Isoleucylserine 1789171388 1880472948 1729387423 39873240.13 33267959.55 40309457.22 4543335.663 4794133.82 4617020.225 8061123.212 6588579.096 7662672.972 18650320.02 15151839.92 17099949.73 52960565.45 49055294.22 47538744.96 856393792.4 734830742.3 623927951.4 487580095 507623299.1 488419973.7 L-Kynurenine 6684143.87 6393181.704 6824323.296 2987274.87 2839208.766 3065518.911 3856981.197 5340336.039 3768870.005 7862040.918 8610266.458 7620113.579 9014691.739 8989360.848 9397989.851 13794440.64 11743536.86 11396148.19 9475246.13 6956786.576 7209159.258 6501207.096 6391061.662 6496992.123 Phthalic anhydride 14095519.57 12938883.16 14346759.81 41716863.09 41743116.44 38629940.58 54767136.35 16939149.89 9559426.402 8349859.473 7402441.828 7608556.748 17890885.23 15340975.83 17330189.89 11575457.81 10337505.93 14982428.97 22058165.45 31808931.43 35043855.8 20943939.26 19161818.06 20796197.79 NP-020760 65028529.97 66552621.1 61199439.03 52173475.61 38977111.49 42354070.09 12834557.95 17327647.72 11279367.82 7429720.193 8278447.784 7548159.13 6953915.633 6693985.096 7530819.985 6511694.397 5471936.162 4550201.885 15346311.95 19412308.3 17431369.3 31234144.75 30476134.42 31230492.62 SLH 17845509.92 17399867.06 27634184.39 4127045.301 4569616.025 3768091.801 3797208.749 2773752.235 3347767.443 8900569.732 7151147.375 7503660.213 7328271.945 5414428.245 4380164.465 5900291.67 5566775.991 5470994.081 13284277.63 6571763.775 7019449.113 7906597.862 9956253.939 7950566.033 Aspartylphenylalanine 482431342.3 491624161 483559388.4 18907106.36 16143982.87 18954311.86 9426218.278 8808453.323 9247125.211 8351892.825 8143178.192 7328379.012 4149871.635 3731782.362 4231252.512 6823356.997 6803449.434 6777769.813 119303458.5 88468919.89 89307291.43 124306151.4 120259057.1 124295765.9 54669205.67 56232068.28 59109043.86 2633485.378 1909543.982 2498612.681 322325.6479 289547.5919 294596.7546 298852.603 161482.4249 246560.1503 269759.2504 326189.0899 343525.4984 716738.1919 1127808.844 1348717.536 20519033.45 17990257.76 15123540.54 16066117.1 16804111.02 16067876.6 1-heptadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine 47347318.09 51505370.6 47275099.69 4715488.082 4262128.221 5329196.979 4568928.761 3132124.324 3309887.293 5902797.692 5394172.013 7299101.575 4665277.602 5094307.274 4735378.302 3389894.944 4938532.1 4531295.601 9371585.048 3138561.573 6909750.14 11885969.98 12050239.61 11891989.04 3-{2-[(1R,4aS,5R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethyl}-2,5-dihydrofuran-2-one 41283048.01 46615634.54 36535282.96 3870052.721 3873504.789 3757950.991 1190184.934 892027.6357 1803531.347 2302489.486 2605008.606 7269703.114 5250512.73 2816721.395 4329309.672 6850179.77 7284988.4 7956204.293 13293046.19 19760620.46 22670522.25 13285265.04 13066480.4 13271539.26 Dihydrosphingosine 115534917.5 115832378.9 108112668.7 168414576.6 197499501.8 206449073.5 32571689.15 37631316.38 34060831.88 8623542.97 12617040.39 7137632.024 3045164.842 4069892.347 3284115.265 7643007.575 6956310.388 6345199.495 12471478.48 7506948.02 7762941.974 38616424.48 38026152.57 38614041.53 8- (3"-Hydroxy-3"-methylbutyl) kaempferol 4'-methyl ether 7-glucoside 10899772.43 11415080.78 11538191.17 14375880.73 18120418.83 15928119.82 6452011.646 9016445.261 7279028.343 5664248.779 6692658.957 7093017.808 3314859.272 3384369.521 3216775.317 5028227.073 4980869.48 3652142.604 4630776.184 3629015.57 3444838.59 7074909.013 6900674.101 7078470.355 Prunin 5344865.305 4616492.468 5635315.073 1351642.694 910245.6653 981098.945 19208737.97 22100667.37 19331357.4 11657743.41 10948094.23 6993317.7 300570.6671 645648.152 420727.7089 903488.2089 897071.5973 836012.8548 888678.8848 1971828.974 1334080.859 6010155.771 5759211.418 6010410.203 Ethylmorphine 300343.5131 301013.8582 297414.5098 198886.3936 228734.4879 231736.2976 822953.1676 188202.2433 733700.3761 9995765.377 8740948.848 6982299.889 7096156.882 412769.7118 2629570.728 2156018.822 2029216.856 4661616.64 1257690.79 7342488.268 6996049.866 2909425.083 3035096.834 2905217.876 3,4,4',alpha-Tetrahydroxy-2'-methoxydihydrochalcone 2187988.98 892090.6342 856320.7672 1006722.004 939112.1956 928720.8854 784756.5519 753567.1092 687858.7188 9083183.521 5793729.332 6861025.68 18664439.74 14059514.51 10024610.25 22903961.3 18514014 20923794.59 17276057.68 7327860.938 11769664.8 5330645.665 7057697.281 5401618.003 Levallorphan 658268.1664 481918.9563 415253.7456 120938.0986 113695.928 519660.5179 179419.5424 334882.3077 679142.8403 10059330.01 11859856.58 6855947.132 2373421.977 10007748.48 20498314.9 3918007.534 2169988.371 5065832.366 3726464.119 752670.863 3531011.31 4129896.104 4599141.794 4133257.388 Prochlorperazine 1262461.98 1160573.478 1478068.07 12187042.98 20331958.84 14731966.83 12997362 13128537.26 9092221.274 6924972.499 8666257.437 6739261.661 9426320.245 4271472.533 6862380.706 5703706.215 6763328.295 6669317.54 2685034.509 4985668.461 3152856.805 5715554.626 6885683.634 5670320.966 Glibornuride 89989.79401 106510.3322 122353.9742 121916.7334 121236.3438 163046.0422 493286.2626 418832.1254 2138268.868 5253952.669 6644246.298 6591391.34 9632218.81 7749563.191 11175370.97 7664454.278 8237920.161 2562165.499 7302434.628 5443655.152 4545693.834 6859117.985 6184200.807 6972349.723 L-Glutamyl-L-glutamic acid 81145017.83 75935046.86 67862064.27 14740517.5 6155431.04 17682559.88 4755624.582 3819920.08 4956655.131 5645580.245 7039868.689 6531897.228 1693090.725 2762890.935 3128687.576 3247826.415 3726220.392 1662836.843 73095676.13 70944269.35 68865898.12 40824759.62 41306461.44 40852677.43 3',4'-Methylenedioxy-2,4,6,beta-tetramethoxychalcone 2169939.198 2177739.679 2372390.809 735786.155 687786.669 729946.2571 2809952.184 2772259.873 3879598.905 4458433.646 4107118.651 6529086.538 5547533.008 3907733.059 6858616.291 2291530.882 5277088.551 4205824.169 1061995.05 5374761.632 5148807.198 2934069.844 2476439.217 2984703.792 Leucylvaline 1952227823 2176830815 1986375319 58215487.58 41851076.43 60817170.48 4938090.938 5156432.707 5743747.622 7430300.066 6703544.896 6525792.153 9516683.697 6786960.085 7701567.521 20826941.11 18900088.08 20301632.94 711191697.4 615097400.8 560573756.4 613467842.1 606285365.4 613555338.1 4'-Methoxyacetophenone 15240502.89 15540569.28 18422911.42 5710767.288 5649662.644 9275177.987 4744096.136 3701624.599 4973601.54 7445022.323 7214910.128 6426099.843 13191320.25 11577125.19 17185225.83 15377894.52 15379141.42 19777216.57 19928946.46 25606609.13 26813335.23 11189792.24 10970154.49 11204825.32 Buphedrine 116091.1376 118502.4131 119914.7331 124910.2157 127512.1008 120909.209 1197157.361 265153.3326 1287294.573 6180816.104 6772839.745 6311741.622 4250102.043 1128404.092 2516986.223 2528737.208 2413862.409 4187752.121 1882188.208 5476135.511 5852323.789 2771721.296 2982488.564 2775477.621 Lacosamide 43128683.67 35213237.47 41195673.04 312503.079 772277.9311 776056.2258 274381.4867 424673.3658 276725.301 6162506.13 5676780.475 6282438.817 1623655.836 4824087.061 4668230.635 3882698.19 4119502.306 5151976.628 1631687.928 3947647.539 2631881.089 14539732.68 13545917.28 14584624.66 12485050109 12586823954 12850741857 4319628420 2803644688 3180544770 4429284921 6442099635 2979303708 1260753913 2218432626 1491171232 426788480.1 248954281.6 480021431.8 363123038.8 267644523.5 274454191.2 87121105.78 185377047.2 390611317.9 4891692909 5056051160 4890805288 NP-019725 1275602.828 1271487.603 1264619.879 25967983.9 28499571.81 19975807.06 14001892.11 17003576.93 13952277.51 8020950.79 9723940.004 6162359.174 5738820.089 3747735.679 5013931.864 2354003.449 3239529.462 4688321.854 841935.2462 834767.7803 1537006.7 7766513.685 7253249.029 7765377.782 Diphenidine 644094.6501 607684.1305 664619.9277 153634.3063 110609.6294 521446.6757 224019.5694 410166.7695 709936.906 9583730.445 11687510.81 6083593.44 2776476.499 11723660.09 24883418.38 3149570.169 2217259.216 6379635.747 3583818.716 762007.6059 3096543.865 4394628.211 4114616.151 4406170.332 6-Oxycodol N-oxide 987292.988 978447.6685 936608.804 2510231.681 3767434.457 1752909.382 2385537.088 3489836.027 1295411.255 5997045.545 5735051.995 6070686.746 746064.1552 1603435.466 705214.8537 671177.4508 694374.1936 832488.3058 1220563.033 712783.4792 725255.5037 1813274.275 1639684.491 1808202.892 N'-hydroxy-3-[3-(trifluoromethyl)phenoxy]pyrazine-2-carboximidamide 765767.9198 914180.7917 1071859.541 741921.4037 1418596.035 291082.5577 2142636.436 3008541.651 2641193.614 8775792.763 6532776.106 6062300.592 2360033.512 5817074.254 5068620.713 5524292.479 4663546.526 4598351.542 2319193.211 2885440.848 2136863.093 1604890.101 1506852.046 1624618.403 Methyllinderatin 5490793.538 4510999.009 4628466.633 1626117.09 1192349.167 1367003.684 888132.295 341646.8493 363208.7714 4384453.401 4842277.779 6038742.774 4495157.306 3341270.815 5327392.103 4989657.773 4605654.328 5378925.613 4287855.092 5950870.272 6988860.312 4581313.087 4082613.912 4648036.983 Oleoyl ethanolamide 20150602.74 19888629.84 18930033.39 3904764.128 4608609.551 3215886.308 3194874.032 4070996.761 2608729.275 6179693.86 4404233.25 6031514.162 7939016.885 11589268.96 6101272.485 9105381.987 10995749.2 10016031.12 37153734.8 17774819.45 33253498.11 11038394.47 10463054.41 11004178.6 D-(+)-Camphor 8875273.506 16120661.23 14724119.59 11237282.59 8237693.487 10797074.09 1535685.636 2420394.893 1824120.6 5224238.802 4795561.718 6016582.345 1484865.535 2110595.444 353446.6388 1670482.594 737997.7612 469997.9101 2679033.059 350641.1257 672898.285 3514069.743 2435545.337 3413857.201 Oxyphenonium 109991.0721 107187.2597 99125.78975 167588.0832 160815.9219 136958.9618 100147.6606 104665.8984 95758.40695 4125281.546 5706685.122 5960785.113 7169042.529 2055627.922 4146703.844 2897615.381 2103391.292 4937787.741 2349226.846 6747500.241 8202048.093 2702852.614 2885064.752 2708582.172 NP-022405 6922558.238 9752835.738 6136069.052 171776.4229 129217.1073 117990.6401 1389339.234 3262977.553 1094905.849 11338628.05 5552566.776 5931377.43 29377877.08 13204983.49 8683127.415 13568765.26 10742458.2 16924764.39 11736977.36 14757638.31 9770049.713 9748678.069 9386591.06 9701281.724 Taxifolin 3-galactosyl- (1->6) -glucoside 2539626.199 2869124.49 3113611.913 3065364.461 3468255.121 1394473.461 8728556.825 13140456.25 4838918.231 9933379.768 9264455.776 5924401.757 695603.3339 855096.75 736035.6383 725392.3024 389797.4368 742568.1859 402662.7097 721562.2898 611552.2129 4017669.136 3949282.705 4023940.783 49373218.06 59601299.37 62178010.82 30912457.28 32414272.35 26464216.54 57463184.48 105900196.3 33345697.38 53930665.69 55786355.75 29700267.31 5078808.591 6503154.721 4777344.371 5290264.95 3982582.482 5141738.989 4205292.893 5110206.007 5752493.288 31934302.76 34509704.31 31855327.1 N6-Threonylcarbamoyladenosine 4061636.628 3910708.141 6452615.744 3947714.149 4377960.597 4519341.308 2080167.475 3374975.578 4085594.05 5503504.552 5343568.671 5895287.269 8111456.412 7619986.467 10346370.77 8213240.304 8543202.14 9490220.547 8384566.189 11029940.13 10529227.39 6414020.334 5336924.711 6480128.1 Lupeol 1021663.986 706563.2171 1152279.728 1122873.408 859071.8388 1078609.866 5400363.361 5662929.659 5889129.669 4082415.227 5863346.081 5846734.088 3002931.314 3750498.217 3678504.073 1462799.118 3047801.674 3605168.995 3873625.285 4185144.273 4180102.927 3713659.239 3777260.185 3714211.017 FL1AUNGS0001_a 1718280.761 2332305.644 2720599.289 16996455.63 15261744.55 12928977.27 35990683.8 51952033.79 24346965.82 9049868.32 8649223.094 5772631.091 564853.0759 685144.7636 660193.0787 268963.783 271052.9174 274347.3338 337038.6107 326927.5033 310086.4883 7881417.705 7038900.494 7849786.637 57899705.22 65608115.1 64151147.44 17856080.93 16442417.25 16985479.47 8399937.396 11597063.22 5534565.956 3133744.446 3163316.738 2005777.215 518669.3621 676229.4447 724652.6579 526025.7641 387566.1952 482567.8744 3053973.71 3956679.041 3945018.074 14457208.14 14496917.87 14458058.76 L-Tyrosine methyl ester 4428379.92 4135010.777 3874258.383 6377202.219 7121002.476 5237113.507 4832760.361 4482967.889 5307204.06 5427141.135 5225064.003 5754459.967 6933378.782 6673147.75 5445478.751 11853387.72 11098716.62 12014893.39 16808856.38 13966738.49 12016317.49 5958368.835 6235385.263 5978542.639 2'-Hydroxyaurone 2'-gentiobioside 1160561.806 1090402.874 1133591.626 1719267.771 1675074.96 1724686.42 4118549.86 5304469.081 4548616.353 4847305.491 5095982.781 5751364.736 6192813.621 6100231.734 6927876.324 5875964.496 5875796.384 7620265.211 3353406.432 2566994.351 3525169.67 1683403.036 1657486.205 1683777.403 1971376.205 1791082.779 2180100.493 2015311.802 1729069.779 1373554.873 2921156.897 2248775.999 2209441.175 656514.4315 570967.1478 390425.4761 188588.6574 222446.3491 166265.2068 236968.8369 233527.1175 216523.1898 254568.4457 233674.1009 210147.019 771150.6996 765423.4984 771007.5715 Meprobamate 484411820.6 528428384.7 515871030.3 17217257.69 38064005.63 21354056.74 5888568.874 7294807.964 9900901.908 12287126.08 6154279.454 5734435.423 16105781.48 2459562.287 6545545.883 16620517.57 17566471.09 25007833.23 288266017.9 258590358.7 189436856.6 173864623.6 158734762.9 173443357.3 304265408.8 312972953.4 303621589.6 32259602.2 24272122.42 32397667.76 835312.6993 829275.0068 1396203.901 1301699.969 1088553.638 1238143.827 643249.3905 573804.9312 655373.4916 1570968.432 1529925.358 1854133.566 111186833.4 88979200.85 88053085.96 90869224.53 92579154.7 90871873 (2E,2'E)-N,N'-1,4-Butanediylbis[3-(4-hydroxyphenyl)acrylamide] 643384217.5 639122049.3 631064385.5 940374.7722 1324677.884 2611392.234 716250.3341 653341.3214 725806.2831 690019.7304 620291.6729 5682699.682 554183.0014 532294.0713 566993.3311 624613.5934 595446.2006 574072.1314 596763.8363 482554.1675 458588.0175 147224276.2 138185214.1 147066534.6 1,5-Anhydro-1-[5,7-dihydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]hexitol 8858570.722 9231712.785 8481554.965 5752766.515 7019297.855 5855654.309 4690158.542 5607430.341 4024248.643 6879654.664 6293489.017 5603753.362 1388437.721 1481590.199 1239150.861 1660397.109 893733.8664 1428287.58 1632992.101 2394874.38 2245762.81 4453468.971 4746226.66 4456707.313 Octinoxate 726185.3592 392355.3519 691608.1655 1625622.96 1734475.24 1139455.401 7237407.42 3737559.337 3477262.734 1384058.02 1171127.176 5553591.122 5834934.084 6817054.685 5680128.124 7493669.115 1546711.636 4761856.632 829698.0762 1133966.476 998958.1275 3303329.601 3549111.644 3324913.409 Deacetyl Diltiazem 92144.01278 110849.3487 123047.2255 100011.3943 107564.5006 121966.439 4119206.595 3063252.46 6051007.587 4481108.276 5860922.157 5552204.008 1866138.428 1496102.381 3282370.084 1079016.916 2614861.476 5317607.384 2076009.318 2330137.493 3175858.204 3414374.752 2735329.292 3517863.89 Dehydroepiandrosterone (DHEA) 1430298.611 1515429.555 1337238.115 828884.9431 612775.9724 614202.151 398334.5747 372849.9611 529169.883 3653779.384 880946.3252 5496161.627 11380951.29 18662586.61 18554445.4 9969472.46 13636671.69 10073074.08 15185286.99 5379131.447 13073790.08 6512942.008 6384896.433 6505795.303 Okanin 3',4'-diglucoside 16662314.49 9311639.365 8603242.259 10971732.48 11306607.39 10855500.4 24267379.27 28859282.07 13119998.26 10290520.94 8048987.763 5409234.004 831850.2959 690545.3506 897873.4949 607613.6043 362842.7381 519232.3412 363930.8559 604484.2641 352454.3048 8825881.799 6557876.011 8694812.927 53051759.46 53423875.84 58590339.29 45423886.16 57462502.51 54662746 115355146.7 137516548.1 62137998.02 42504332.78 35843308.45 25264327.31 4108512.071 3726324.035 4604574.163 4979986.5 3005556.946 4222719.956 3227075.541 4793960.542 2798722.476 34404365.91 29074458.26 34220959.67 4-Pyridineacetic acid 3680278.984 3766155.232 5305101.584 25490119.51 20784143.93 19719255.76 12834058.2 15996319.01 15284258.96 5279246.616 4975512.251 5342390.804 4104244.745 2668188.86 5482670.859 4279562.539 3988180.628 5046690.746 5416512.522 7941892.298 8245767.622 6719770.38 6889809.814 6732966.637 Methyl 4-hydroxycinnamate 4- 159907.3382 107230.8792 258493.0041 109166.2036 113603.029 141397.9594 721934.4 699366.4209 693222.5585 2414777.045 6041716.928 5270659.009 2189606.43 1788375.21 3464055.145 2853206.007 1472577.951 3689383.919 1298148.38 3788111.707 4901492.641 2001719.074 2075675.348 2000273.315 Alpha-Zearalanol 81290.48836 90731.95321 84546.47041 163294.8527 272717.9659 174237.2362 1416581.091 1076198.781 1698968.885 2649173.355 3496710.569 5203186.136 5902501.356 3334083.616 8787372.429 13559439.4 4397946.376 8254312.211 9720325.461 10578535.99 9207105.643 4529768.12 4720670.546 4529728.55 60083.56833 60239.91202 58251.96543 67576.26695 65963.55364 68885.68634 501717.4316 374614.3038 540479.5333 891345.2071 1221232.984 1964159.399 2163627.052 1103670.578 3289584.227 5244248.277 1573385.126 2680526.749 3521047.639 3673744.932 2976391.519 1534390.057 1580167.673 1533971.557 3,6,9,12-Tetraoxatetracosan-1-ol 1824222.847 1937730.207 2909225.618 4035709.314 3284363.471 7578256.932 2924850.68 3531759.891 8390995.822 17753094.16 7701927.088 5201702.151 2780921.572 3490210.866 3314502.253 9233212.446 3696802.974 3001333.132 7065346.838 2875401.112 2298896.818 4643179.736 4796778.123 4640107.74 7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-3,4-dihydro-2H-1-benzopyran-4-one 267883612.7 255025565 268544782.9 1061259.233 946984.2194 1091393.037 714488.814 668880.4648 689339.41 548275.4609 521714.706 5174809.745 419482.4752 379538.6935 400350.6255 499675.7779 477485.1527 447538.7805 565545.7149 481444.054 443567.4558 51938435.88 49541170.56 51876560.63 Metalaxyl 84340443.56 87428837.93 95547709.82 853744.9473 1798169.048 2687822.532 720350.745 1352347.743 1565357.68 1794998.078 1242291.239 5120942.928 9081176.479 6157846.978 12998131.67 20360155.26 14206589.94 15984850.57 12451624.87 12572163.43 19836154.04 28301137.24 26666653.52 28340193.05 19-Norandrostenedione 1747984.083 2128130.313 2210081.597 15355417.64 16499094.59 15080875.63 8042574.503 7937095.434 9673119.134 6570499.163 6237338.526 5101910.894 4670030.028 3985207.989 4876169.215 8896887.921 7210302.199 10810739.51 11248366.41 13612831.03 12663734.19 7515182.625 9649775.772 7497112.975 (6E)-4,5,8-Trihydroxy-10-(2-hydroxypentyl)-3,3-dimethyl-3,4,5,8,9,10-hexahydro-2H-oxecin-2-one 13636960.37 12932979.35 12280528.33 4369615.573 4589615.34 4582275.785 1650394.984 1860560.24 2841354.127 5132172.82 5189389.378 5090359.602 2275311.3 5057107.244 2639225.069 2036722.819 2493769.918 1655529.69 2076135.087 1201351.897 2859310.574 4702388.976 4947302.942 4693023.51 Rutin 635255.7261 1025892.358 739443.4655 867519.7959 847102.653 1022897.546 743257.9977 800429.332 682394.9485 4486434.392 2533021.252 5010038.301 8260903.785 9980813.29 7510418.175 10896530.56 6795320.24 12436621.42 12042496.98 19018273.29 15984974.18 5071497.997 3879207.473 5142816.731 16420354.16 34230105.03 32765324.15 7628367.92 8140712.668 7175048.854 1361733.403 813018.065 994366.4278 17354664.49 10969208.7 20373698.57 35843975.35 44848714.52 32255482.53 44872989.45 27805694.78 51084648.43 57395203.54 61781716.85 52346540.63 27737380.34 31279914.92 27936159.93 NP-005982 440329.8432 458175.547 420929.8856 180195.252 354875.8001 136110.7088 95597.31093 87552.80696 98592.5986 118585.3036 131928.6994 5006695.393 15341496.97 16553191.17 14685493.16 15463129.37 36699738.9 17837848.85 12295571.84 3775527.637 6840999.91 7119292.317 6907881.798 7121680.45 Etodolac 376007.7444 378178.3147 359361.0582 242858.1838 262364.9091 263238.5194 183304.1282 195610.3872 197433.6621 5773593.462 5748328.742 5006313.724 4401924.298 888025.0231 2297124.382 2193795.833 1544613.346 4554563.721 1385120.007 3859192.332 4140088.837 2087376.893 1970678.254 2089602.317 Cynaroside 235819572.9 210876513.5 223073853.7 153044841.2 115577351.9 87418036.66 50496590.44 82552266.93 15114269.64 12500797.93 7878028.433 5001922.516 1556593.96 1636542.469 462460.7236 498011.2571 1046866.23 488477.2904 3576269.472 1863629.219 1655741.035 67566333.19 65051371.37 67478888.57 206045383.3 244806432.1 246261332.1 99049363.1 171994121.7 117663691.4 67281131.07 108430711.3 22081881.07 16819922.63 10383086.89 6106501.452 1727384.096 564326.2413 433806.2181 1034682.878 188954.6278 530909.1831 882060.8695 2330187.379 2503979.435 60731352.38 81851944.85 62599933.87 Diafenthiuron 282597.5152 332246.6854 356441.6993 312222.2433 321249.1095 330399.0695 284168.9694 292315.9028 324754.8116 4449292.647 5019457.318 4943932.112 4386845.721 1611753.359 4499164.098 3515238.903 4795581.751 1006193.877 4169609.91 6841336.641 7574485.077 3396442.566 3807451.813 3363811.748 Gitogenin 1238418.398 1344634.352 1219471.327 720337.2505 545486.8623 561682.1 347425.8941 332969.214 482743.611 2621949.789 821731.964 4938269.543 12919746.51 22314229.28 21941088.14 11413650.83 15433452.42 11632202.66 16272047.82 5489586.336 14029586.64 7754536.462 7262750.085 7739509.336 Serylleucine 1319325128 1352003705 1292445336 117937347.6 89767533.28 124593202.5 3243358.837 3354942.039 3986304.818 5604023.883 3992724.621 4879991.732 2551125.421 1939297.857 2350281.594 5641315.595 5024662.144 6511503.252 373391282.5 317979920.5 332175249.6 343030159.3 321052120.5 343502118.8 8-Hydroxyluteolin 4'-methyl ether 7- (6"'-acetylallosyl) (1->2) (6"-acetylglucoside) 8526804.124 7172878.387 7107234.469 2048698.314 2552181.667 1616453.164 10267143.83 11898386.48 5064972.851 5343200.594 5739307.409 4861655.479 2762472.644 1829870.43 1751895.366 813214.1357 1094089.747 790238.9819 934196.3386 941789.8549 1986396.227 4808444.483 5053235.088 4823607.151 12080991.05 9866455.832 9984524.068 4006528.941 4577274.101 2785711.565 10802918.5 13918132.1 6803380.573 6382314.066 8033498.153 6038650.459 4159834.488 2577100.883 2591837.471 603515.6059 1703371.128 1556376.31 2277912.674 1916723.108 2853378.778 5702195.701 6466368.132 5760764.094 Primobolan 1465386.934 1307161.92 1207237.654 1885318.946 1274664.375 931161.8741 1246699.895 1208079.785 1449284.402 2597976.109 1054496.902 4841724.101 29473985.29 32860452.86 37384513.95 19643125.6 23154058.86 24103612.12 32734308.33 7001241.758 19534487.02 12776198.28 10839104.57 12574522.27 Pyridoxal-5'-phosphate monohydrate 1001738.27 1043640.856 1043641.821 9786327.8 12785930.68 10930153.56 20535306.43 23861282.75 22674418.68 3131408.361 5778382.75 4840640.235 3668942.324 3144283.315 3321672.819 810508.3697 1387585.024 960810.2824 921402.7288 983543.6628 1026569.8 1898372.365 1347046.787 1927016.894 Matterionate A 4118948.962 4271432.986 4210849.675 7496619.609 7551445.071 8402281.057 4700283.836 5750325.544 4355025.27 5141242.37 5174605.243 4826451.938 2771007.911 3098670.998 2706018.684 3740685.39 3577374.991 2544042.354 3125752.747 2294110.852 1895810.975 3992597.958 3968636.695 3991770.093 Hydroxyitraconazole 2260026.887 2394593.861 2020591.878 643703.3649 688026.0204 840272.3034 763521.226 742529.9903 636635.5776 4177463.826 2653508.682 4744146.767 2862743.283 5219234.304 3183665.932 13030045.71 9720811.05 5522163.684 6533063.481 7869723.57 8425761.585 2379151.329 2660500.197 2395955.883 Methiocarb-sulfone 690727.6571 588423.7051 630761.5272 386373.7879 313748.6936 311554.0324 540430.1238 413115.6425 500031.8613 4841120.496 4842785.728 4727485.431 7961559.899 4079022.122 5830739.403 22684372.8 12760662.11 17658417.68 8952866.115 14694542.09 12908485.65 5360286.991 5165965.618 5354990.049 Feruloyl O-methyldopamine 74701281.64 66330148.92 76672339.15 4265414.034 1397659.814 7734823.372 751618.6024 701848.8799 735203.3691 6043660.642 10466572.34 4688719.616 9964783.518 4299002.421 7871113.028 11090153.69 8486228.295 11776402.85 14578234.26 19698858.78 26914034.96 22269648.29 23528055.79 22261000.43 Pyrimethanil 6595385.42 5898245.686 6356146.849 1481791.435 2745684.523 2840013.055 1593519.698 2196648.003 2313063.652 3093828.051 4064003.418 4685130.715 5414715.679 5409158.857 5919992.033 3174389.55 3321127.911 2755571.161 2973478.166 3677386.843 2649831.98 3598762.577 3843860.662 3610193.497 (1S,3R,4R,5R)-1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid 16789378.78 14471370.84 15803136.6 13323726.19 15929837.72 10529617.91 18993032.13 12152582.82 14550551.67 4224064.07 6270303.649 4659618.073 3274228.948 4265600.24 5015977.208 3602734.87 3996653.216 1951436.3 2972090.387 4487862.995 13871030.9 9239046.455 8390438.244 9208966.022 31672240.93 25934270.66 32418070.82 19282804.71 21756591.79 14829574.46 29250592.87 24498454.58 31360199.4 49268990.98 52797970.65 59315173.39 61354566.27 45075744.06 43930996.59 61797902.59 51545859.31 47367474.97 56385180.47 52544486.36 46952721.99 37092589.77 40219630.55 37165352.64 7-Methylguanosine 27586785.27 26079556.12 24880713.14 16685384.46 13043941.64 14640536.51 3647960.451 3114109.236 2997444.425 6859300.978 5597896.495 4623744.929 7031823.173 5034485.286 4798293.311 4149000.885 4641844.938 4617255.863 4251679.423 2975248.228 3709936.321 8686770.293 8003242.707 8654566.411 NP-017176 590024.8612 618056.1501 655246.4522 1611618.645 1896564.281 1072608.624 5547328.675 4722548.683 4056338.025 4863581.161 4245598.376 4558480.781 4346144.993 3239341.249 3855311.726 2594205.032 2347894.939 2706771.581 406363.0236 1001765.77 1188116.78 2991239.033 2948284.351 2993754.039 Cyproconazole 798042.4846 814509.1162 946713.9487 388983.0178 451256.2875 495159.1504 750606.458 476220.524 1001727.519 2440017.563 3763221.58 4504272.136 3739673.028 2963558.155 3659469.59 3855737.633 4401822.211 4027252.083 3123893.579 5426516.069 5513294.091 2557655.134 2274080.624 2586586.072 2-Aminooctadec-4-yne-1,3-diol 1030626206 1006505464 988892947.7 138130407.9 101486699.1 143930825.4 6947195.078 6495542.115 6152004.186 4487518.109 4322661.128 4483575.688 1469117.889 1501879.134 1266812.764 1715263.042 2111344.851 1423841.819 16143401.96 10237229.58 18635193.34 183379868.6 180713598.1 183359464.3 Methionine methyl ester 3357875.572 2693313.613 1235865.181 8486681.052 10395728.44 8142896.577 5836057.578 6390642.925 5728332.005 4732112.495 5297153.4 4477071.033 5147792.924 4359711.777 4408634.322 7097538.164 7332851.548 7777646.058 12548453.44 10749886.02 9899486.53 5574453.382 5943866.393 5544765.361 Alanyltyrosine 914328265.6 954242470 902497356.8 33476679.9 2558909.465 32936720.74 4509985.487 4768922.972 840105.2548 4691968.476 4752334.781 4365757.297 3812787.025 2963336.617 3423313.489 8464766.481 7400247.377 7870804.685 282518687.1 219055639 208620444.1 248391893.4 244119239.6 248333542.1 270163079.7 282567578.2 262127720.5 8946869.325 7258155.469 12038681.55 1047885.992 1026869.155 1507666.183 1513315.695 1437767.597 1154871.944 997408.8289 665199.5944 765916.2074 2272470.319 1923895.796 2564938.459 85588948.16 67096221.2 63759461.63 74950444.77 75808781.66 74944960.97 1,4a-Dimethyl-6-methylene-5-[2-(2-oxo-2,5-dihydro-3-furanyl)ethyl]decahydro-1-naphthalenecarboxylic acid 6744621.724 5608901.791 5498999.196 535027.1239 671232.7457 537389.0932 510498.0662 505145.7921 456953.6973 3579302.555 2862414.754 4352477.477 6419220.721 7440102.327 5044471.81 11605181.2 12219901.97 8493342.583 21438103.62 21633910.88 18610254.39 8021741.994 7492449.479 8010221.949 Senecionine 118829.6243 116306.2698 104939.6594 133522.8475 136803.6215 108884.5809 249673.4256 105691.0683 309657.0693 4256892.095 4051196.837 4327101.09 1871603.796 680095.1068 1267892.697 760048.0342 812768.2689 792988.2058 115337.875 284263.0971 356594.844 1392552.264 1486859.375 1400224.777 77226.69553 72161.71542 68888.36101 84734.91296 81789.19977 75146.51388 240344.7194 77334.33868 174526.1828 2532303.877 2764807.804 3039191.996 1002418.179 381901.994 774638.5994 430786.2146 434105.6936 298101.4758 76994.58224 130667.839 216696.6467 1131185.899 927733.413 1123131.492 Linolenic acid ethyl ester 3715646.566 3801458.405 3224747.923 241369.8501 200393.7629 198663.741 1910457.55 1222631.486 4553304.056 4183580.032 4481620.609 4324726.001 3550288.543 2131129.093 3658806.14 3464091.697 3059147.324 4159845.132 3238539.538 3577495.726 3477951.523 3223735.471 2960595.643 3211013.772 Dimethyl phthalate 45717216.37 44474188.61 41945707.81 73805529 53627254.97 68291732.61 2131624.33 4991023.781 3052301.848 3422510.745 2762923.891 4319770.42 4156870.34 4518380.401 4719147.752 3583287.595 4816299.512 2999571.874 42608769.51 50080671.31 52728888.99 24360275.92 23142297.27 24316272.36 Tebuconazole 12440698.44 20958413.42 12441867.15 30730013.35 35268086.45 32061937.1 4718143.691 6624434.998 8922944.934 5377996.097 5179200.164 4312328.858 2342459.371 1567843.278 1784359.222 2329917.03 5662083.954 2732781.188 2398733.892 1463730.555 2985223.571 6456938.192 6775060.831 6424283.619 5176395.555 5280854.566 4361597.205 15639765.55 17198917.04 11372901.92 2693095.146 2851601.632 3420072.57 1725296.482 1389359.681 1160999.52 1025980.346 823081.8135 801025.1469 1504340.474 1213258.126 819484.7357 1630096.724 1538554.113 1178514.483 2842080.667 3421076.859 2854670.57 Cafestol 733990.732 2232008.268 540366.3043 7758098.991 8097247.353 6828597.696 7957674.009 6013546.286 8366224.896 4941291.301 4568903.357 4227381.961 4114857.775 4063510.399 3595593.088 3107107.365 2717032.748 3112337.107 2373499.774 2269944.572 1959971.794 3131760.977 3252703.187 3136779.251 Homo-anatoxin 437844.506 409142.3253 352832.595 295515.9524 280527.7402 308153.7769 328407.3478 187811.2647 182643.4466 4076631.359 3870691.579 4202656.774 3841893.624 2095599.903 2718595.03 3286236.084 3085018.583 2638710.593 2845132.721 3927489.791 4695409.149 1605401.264 2059914.815 1653276.615 (+/-)-C75 2328435.153 2698359.39 1423818.012 511722.5299 1209505.715 1335990.81 1164401.162 1403492.827 1965721.749 4655819.66 5044860.216 4178101.345 5215818.876 4490974.135 7416386.03 4352038.371 4774761.071 6053114.861 2555613.19 3942994.632 2602865.332 2082679.244 2371831.465 2064273.716 Perillartine 108229.9898 109938.7363 103672.7456 133666.8451 128349.0219 121108.5248 587653.785 152608.3219 430869.6836 4392429.436 4508858.789 4164520.911 3286277.954 1216615.957 2148830.104 2335558.05 1913648.078 2814694.47 1926173.528 4437870.249 5164805.301 2162135.301 2212247.766 2163668.139 Milbemectin A4 131383.5668 150571.9955 155927.4809 144130.8302 150907.9214 150493.6894 156192.3241 156183.4148 178423.2204 4192246.736 4244336.377 4058956.85 1181457.701 294605.6767 468909.881 736141.5738 979164.3571 902501.3643 528115.8697 1848508.231 2203350.202 826871.2294 866860.7757 823813.4561 68128.89755 70592.6495 71392.63699 75179.89262 82391.76628 80099.3084 96920.3534 89616.62739 101119.1591 5109146.527 6574447.539 4845488.821 1794082.592 402321.112 928339.9192 951338.9296 1129473.325 1401053.068 698811.352 3068867.055 2296400.954 957532.5953 945280.757 957525.0938 Ethyl 6-[(2,4-dichlorophenyl)methylene]-5-oxo-5,6,7,8-tetrahydronaphthalene-2-carboxylate 889931.8116 849267.3395 831383.4346 913303.2113 1002412.156 628744.8148 2649962.445 2447976.86 2871223.373 5802365.611 5862711.133 4008112.923 208277.7646 461175.3295 205408.4143 356474.314 386801.6973 246616.4824 383569.1989 563133.4573 487279.2837 1159707.522 1552117.363 1164051.652 NP-011548 98251.2604 110612.326 123322.2314 212004.2292 321542.7966 238631.4599 171695.2801 138271.4385 232072.9092 3326963.512 789768.8488 3991748.1 2116345.342 521041.4132 1625797.354 654927.3336 1258185.304 1547111.097 555681.3708 2609964.072 2452385.731 1541640.357 1277524.977 1571846.931 9558645.29 11156217.06 10333393.18 12339211.44 8583795.441 11572011.81 1401126.33 1522716.793 1557294.544 1194328.667 1307758.747 1104431.289 3147222.941 1949870.854 3055919.719 2782440.929 1818062.336 2609202.779 2444588.663 906353.4473 2089400.882 3548410.952 4556350.247 3545095.966 Mono(2-ethylhexyl) phthalate (MEHP) 6161390.455 5069881.106 5165368.247 15318723.57 14892336.15 15076727.84 19509265.57 6053156.357 3653234.185 3784148.236 2302329.179 3906037.64 6052717.671 5634116.423 7050633.584 4020982.507 4135347.935 5502125.644 8120791.579 12589350.59 13430745.04 7708680.012 7841545.806 7716507.286 Atenolol 69256571.27 65010336.77 68633675.41 6659088.659 8622212.082 8528353.051 16242415.11 18704934.12 18026265.44 7552591.758 5412040.865 3886624.718 486160.6554 399008.9623 438054.9112 178014.6685 173550.0164 934597.4991 324886.3784 1009300.766 1035706.128 19207567.25 19102866.97 19212004.01 Cyclosulfamuron 1149955.182 1094481.78 1015508.331 933114.5151 842103.5329 571710.1602 630710.1193 567528.4587 577504.3654 3160393.124 2836973.367 3778209.253 4443951.732 4612991.849 4655914.694 5296343.469 5148691.316 4960006.623 3693152.975 3662622.334 4319180.111 2755877.647 2697059.625 2751025.125 704305.5753 806265.7257 699838.9785 417988.1629 364008.0657 379338.2308 359338.0652 246251.7215 304804.2624 1372315.908 1324506.487 1897277.276 2146634.18 2155031.52 2292266.227 2428156.383 2632775.84 2490162.829 1571786.03 1891501.168 2308835.431 1334629.637 1368727.419 1334708.211 N-Desethyl acetildenafil 7626000.557 10076401.96 5867393.755 217946.3917 232723.7467 316540.4186 2660738 3144538.05 2899909.172 3172587.522 3066146.294 3767996.091 2542319.492 2544057.055 2892167.205 1250244.505 1739544.449 2230605.024 2349039.438 5172409.31 3524078.376 4085078.828 4048399.303 4094126.934 Quercetin 3- (6"-malonylglucoside) -7-rhamnoside 1427252.048 1431801.672 1400416.26 772554.0609 550092.272 598912.3737 1629085.862 1859998.319 615922.7925 4824415.543 3424036.394 3743651.985 989647.0647 840981.6309 490698.0092 863676.5686 593076.5913 668277.192 1202709.17 1307685.742 871698.6238 1101389.197 909128.1794 1100977.993 501206.0899 865495.5768 1856231.273 206978.8714 323736.4011 883611.0032 1701529.876 2312489.135 1442448.192 3722977.596 3083025.66 2372262.262 2532110.88 2158394.411 2141496.203 2445992.102 1139416.384 1989259.061 4974806.396 4206605.723 3481016.998 1975487.612 1642448.356 1974371.201 Phenethylamine 10287846 11284573.76 11526432.96 5118394.382 4076882.382 4229785.072 3493092.612 2581225.592 2607814.024 4779951.966 1281259.669 3726070.371 6455415.412 5380927.492 5825692.989 8290829.621 7211479.025 8125978.532 8842278.772 13971705.08 12264564.88 7307322.511 7457875.946 7301736.242 Naringenin 298295885.5 311136412.7 322426803.3 766852.3232 772338.1395 753970.0373 807399.817 1674412.311 739317.5863 6136909.448 10350783.14 3692990.424 4505249.654 474088.5655 14641564.92 63595298.99 21310415.42 140702266.7 43298882.79 104573458.6 52510435.16 86414444.26 85470994.6 86394077.22 120770462.9 121394093 140393543.1 325002.5354 387709.6977 385619.4181 275918.5013 448525.3921 316892.3215 1980820.557 2753536.062 921533.0042 2392756.194 245616.0037 8174199.045 30718326.3 10121794.87 92293229.76 23404498.28 79531464.47 43367130.35 28506648.72 28504946.37 28506672.23 Valylproline 2089767396 2158225592 2125687686 49543487.78 37623007.43 49734254.74 3138400.939 3684297.868 3653675.358 4165771.585 3467852.404 3685561.087 2898419.337 2340410.107 1177058.228 2961078.662 2978026.922 3229450.523 500792892.8 408420702 419160835.6 541766635.2 531285515 541946399.4 95066090.49 106102335.5 101742325.7 3070142.702 2168923.609 3047776.127 406939.9822 419004.5358 351028.7099 371306.9218 342665.5469 325429.074 316431.1124 304789.1002 309945.0566 356308.2258 315759.1175 327593.7379 24750484.74 19375824.95 25483521 34959884.11 27148861.14 34933582.99 (2E)-5-{(1R,4aS,5S,6R,8aS)-5-[(-D-Glucopyranosyloxy)methyl]-6-hydroxy-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl}-3-methyl-2-penten-1-yl -D-glucopyranoside 43086785.53 46277991.41 40816004.86 11795308.01 9687163.923 10227040.82 11066603.23 13398240.63 9717982.649 3562561.335 6069714.449 3666520.772 617989.6201 632066.2507 619571.4077 749072.9541 702471.0723 675711.193 1425115.476 751905.5591 1297461.617 11878473.34 12369574.97 11883698.63 Sulfamerazine 129132.9362 131906.6684 107064.3248 167237.3095 158265.5978 142897.16 1001933.593 473388.0873 520603.765 3144279.001 4310015.267 3650476.258 1922290.445 1312655.587 1435733.105 1230166.99 887300.1866 1131546.703 1022205.804 1766376.575 1536195.03 1290953.728 1435310.55 1302854.036 N-Acetylserotonin 2334465.739 2364509.613 1677256.946 4873899.814 4979604.409 4115577.007 4456785.626 5133133.622 3930505.92 3777605.518 3237848.933 3594785.02 4432594.301 3963565.571 3760230.365 6576659.1 6040541.622 6473307.91 6792854.714 5787443.569 4408408.604 3742338.339 3895778.445 3749637.739 4-Methylumbelliferyl--D-glucopyranoside 3783359.668 3020248.954 2874422.983 969808.8642 1023366.668 1249906.068 538046.269 520836.3601 477483.2754 1471494.778 1179974.788 3593945.771 26181463.73 14276704.18 24546287.17 17804574.81 27041162.34 22604235.11 15109964.49 15650599.82 16352479.15 11606649.81 12162399.14 11600240.97 Deoxycorticosterone Acetate 5283405.925 5811356.367 3451225.706 4031157.544 10136181.96 6087293.546 4360293.509 4670083.94 3404461.412 2637488.147 2793659.693 3587804.805 1834842.289 3230002.45 2097268.385 2860812.844 4396780.039 3492391.297 1507872.665 2701675.568 2312633.408 3472835.685 2576318.909 3406462.454 3',5,7-Trihydroxy-4'-methoxyflavanone 3083364.228 2981963.461 3298982.565 819235.2015 895910.0101 925073.3844 765504.2254 812012.8427 855684.6117 3618733.507 4544464.782 3570701.172 2349676.041 2269129.065 2984282.954 2695625.9 1970532.141 3557502.29 2596727.194 3359822.989 5759272.1 2788971.374 2523764.937 2800952.771 972417.7464 851661.8734 699244.6998 685283.1257 599684.7699 549172.1533 433556.5943 457151.8572 377867.4345 1362423.082 1662360.542 997211.5901 3291255.492 2096446.906 2475628.017 2582022.733 1096658.73 3114446.315 3049913.47 4165942.547 5647862.138 774974.4009 840426.4393 782834.032 zeta-Carotene 145786.2541 155305.4745 135963.2046 153415.4523 173711.6154 136759.7607 15266061.72 5842935.959 3490376.873 3860932.724 2621548.557 3543036.511 5040529.746 7587397.413 9270890.829 3549239.486 4177386.856 3999310.229 329146.9008 320149.4036 392354.5941 3520027.811 3121659.466 3507433.023 NP-002322 255693300 229494098.3 207751961.5 126871123.9 95489438.88 80563494.52 4046879.249 4893716.448 2214957.253 4333800.874 3003224.339 3529055.47 3750544.592 2143281.352 3071234.295 2689732.417 2112102.619 3042832.128 12507040.09 7235978.192 11650520.51 34463075.87 24448155.36 33723718.66 3-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]-1-hydroxyethyl}-2,5-dihydrofuran-2-one 1124065.727 1421176.65 1504186.637 623535.6555 520011.9153 509359.1797 343715.5627 334441.6112 503700.5554 3507013.046 2748631.202 3456153.242 7741749.076 6937390.972 6999710.371 20123406.92 24507644.21 15627365.85 26777590.98 21221560.11 18447742.6 7553141.554 8057773.493 7576740.59 FL2F19NC0002_a 3503890.995 4960382.626 5100480.071 5495033.893 7736522.116 6922099.651 3195479.449 3777205.945 3806898.93 3029674.783 2698443.233 3436751.833 963793.8684 1824396.678 1327156.312 2370198.361 2071708.565 1609895.573 2480991.705 1675668.895 1693579.898 2996437.196 2966835.817 2997133.363 Monoolein 27066045.27 24119237.17 24776221.39 35136247.44 29994643.21 33991724.86 32765501.46 21224384.97 38378747.82 2658592.24 12109459.63 3381135.66 4068984.207 3258587.886 3779204.14 4270759.49 3781469.621 3851362.029 22508774.64 4439381.953 7818411.99 12976051.26 13090967.26 12981450.25 7- [ [ O-D-apio-beta-D-furanosyl- (1->2) -O- [ beta-D-glucopyranosyl- (1->4) ] -6-O- (carboxyacetyl) -beta-D-glucopyranosyl ] oxy ] -2- (3,4-dihydroxyphenyl) -5-hydroxy-4H-1-benzopyran-4-one 995053.5029 1002379.938 997363.1823 2011556.755 1280945.128 1096617.492 5639337.883 9248414.988 4322055.782 6360369.03 7155716.233 3371777.822 602697.6942 441819.9569 443195.4214 464969.3851 437714.4999 385991.9677 1721411.432 448494.9256 493685.9202 2477231.27 2285759.418 2471819.4 1842912.627 2156450.683 2525070.796 4822661.062 3580505.827 2371225.362 13512464.19 18778060.86 10444319.84 12679061.95 14232982.83 6785267.789 1529276.708 936083.0241 718148.0111 1337094.34 1232100.563 373839.9683 943828.393 1112522.867 1026356.421 4591434.628 4939912.343 4608205.402 AZT 1048789.728 1128782.033 1082690.006 728679.7186 659621.1387 766424.8508 1650566.842 1219111.942 2179672.936 3201302.909 3873021.973 3304371.643 2060006.162 3368381.313 3220034.249 3876585.587 2469424.549 3569539.112 1938191.211 1019762.366 768539.0457 1816616.534 1353278.383 1837251.258 Pyriproxyfen 3445092.517 3167242.886 3497425.563 17492214.34 9306040.691 11912062.3 11968488.55 6837356.764 4386984.682 4238830.17 2632899.57 3299042.712 3226075.326 4809210.242 4028529.018 3126399.578 3638141.033 4037781.279 5932953.254 8353373.989 7876098.66 5888572.965 5661001.97 5893168.978 6514637.678 6154331.081 6110192.652 181442.4796 137569.7769 194417.3431 62362.7734 59626.49354 54155.46222 60112.70105 57888.69102 58116.50713 84410.12301 56534.12642 62482.01041 87102.15792 85245.31402 76732.65778 1169276.489 1055597.563 885095.5295 1370823.077 1434897.762 1372509.219 Convallatoxin 10548997.41 1631625.098 12351777.93 2425401.562 35854025.61 21668791.71 8267895.434 15784586.78 2351215.909 21403200.81 928694.9429 3273055.387 15091916.58 16510045.93 12963922.75 18086046.99 4367363.065 14999337.16 14038153.16 12114731.86 10128958.15 10047622.63 10306170.7 10050439.15 22303491.89 24490829.91 23347859.71 18889863.37 17185309.02 22736033.34 7100078.905 9502621.515 8188006.584 67113.54026 196676.5398 67653.87433 66656.41204 61477.808 63306.73358 71889.20182 68176.8697 71624.41737 74201.20592 84809.39615 83562.80966 9079756.706 9822434.992 9069952.411 Chlordiazepoxide 1318966.315 1004864.619 1094270.247 1598354.165 1442581.2 2315458.764 1218415.051 1188182.591 2335459.885 4314407.428 4390699.783 3252895.684 991290.9266 2641637.969 3753986.929 1590089.304 763930.7357 1191975.842 1154487.59 235049.5418 553748.8318 1830192.326 1393192.033 1786919.23 1577043.336 3360199.097 3186244.021 4412099.718 6075103.513 3953780.656 4139512.633 3596010.313 2784817.736 19942122.27 12992015.07 18492785.54 17294890.55 11070362.8 1637935.434 12178847.21 12536590.99 11593959.04 8110293.624 11799538.5 11576139.13 8668304.336 8624241.388 8667012.331 Cetrimonium 5669323.145 7371533.945 4989069.044 5338766.16 7752958.988 9259776.07 2605574.57 3562485.46 74153678.41 3069349.197 2142972.678 3242746.856 3254567.244 4473656.615 7688986.106 4357360.719 5595713.564 4337154.629 72056137.9 41270858.8 106740605.4 15528937.62 15257757.24 15533655.71 Dimethyl Phthalate 5216524.212 4649551.887 4178835.643 1046291.404 1673154.381 1149599.152 1685219.781 2344228.271 558830.8165 3308979.779 2872318.771 3167491.666 4735736.305 2805203.443 5321087.996 3888193.417 4006757.454 4760436.019 3553240.497 5564331.61 7679534.403 2205648.52 2658800.952 2257212.341 Glutamylphenylalanine (isomer of 1503) 40291573.03 40280138.96 38511536.3 4386131.394 3169090.733 4437261.919 1550328.37 1180898.082 1047581.144 3386453.952 2944734.558 3148077.981 4244981.013 2339931.532 2994001.097 4971714.797 3659339.164 4185596.169 20218548.75 12331284.48 13354895.75 13983841.31 13238697.35 13975653.59 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-4H-chromen-4-one 1036728.54 921728.4821 932960.4116 1275447.236 1439817.094 1326626.167 2058562.726 2874231.844 1541524.784 4608721.761 4671062.528 3105202.522 660439.8584 1009638.436 778457.4263 1610017.931 776695.1536 573747.1214 996371.7438 1743002.521 1134331.622 1695184.129 1341816.237 1707634.306 Ampelopsin 3'-methyl ether 4'-rhamnoside 3278419.877 4687857.596 1184085.992 2500676.969 2586106.68 1396132.92 2730056.746 4226682.555 1478452.073 4531617.971 4829702.715 3018267.565 1648512.006 1554098.05 1166932.333 1116404.177 595172.5575 899952.4774 507096.9119 1710749.491 729751.1095 2689016.749 2378497.356 2679512.865 25998888.04 35238828.11 33135362.56 17427606.38 23157473.1 15461682.73 14246604.08 27355481.13 14622905.73 29457277.92 36750645.56 25097009.27 6476401.811 9269193.875 9089637.516 7143528.311 7877078.371 9438180.871 5897951.534 9764805.438 7667310.295 20341518.61 19144039.25 20371790.72 Simeconazole 119947744.1 135740041.2 107531938.3 1545474.382 10696671.98 8356819.33 971632.4683 1172325.379 1104594.259 5435119.805 2878865.321 2933988.287 9570097.609 5392419.226 4782131.778 374423.5223 596956.1988 5553805.369 59171989.5 18387700.91 50791154.88 40958360.95 39072373.78 40941609.68 Oxadixyl 39340910.39 26401320.59 21950405.8 47271179.13 31467879.7 57020104.84 29965930.61 22217031.68 31127765.5 3066500.873 3621136.319 2898015.578 162372.5583 134157.6125 144854.3393 207368.9658 208166.6553 214331.939 338053.9618 314000.5827 425418.9898 13248461.15 12764330.21 13238938.74 12344421.19 13534475.89 10884071.48 26617603.29 26539621.22 35789189.4 14419760.77 11844780.53 17628406.52 1165255.637 1740293.479 1373556.044 65566.89614 81218.37583 82232.46745 77527.42046 72233.80175 82101.49438 89799.67218 144353.2424 83734.09082 6176796.673 6102552.473 6173633 Cytidine 577031100.7 583100798.1 497108244.7 180644559.3 145212479.7 147927862.7 2622056.211 2323290.715 3078441.895 3120965.486 1503612.794 2892271.913 2336779.75 1325039.411 1129968.463 2735517.941 3780077.446 3525811.222 84079686.78 48170403.28 51508803.72 186713456.4 193393819.1 187267281.6 L-Cysteine 7747470.607 9874513.71 8013737.047 3556577.518 3998856.228 4473799.807 4505746.527 5040174.761 5849969.116 2770968.79 2732115.066 2873935.736 11834963.07 6011486.496 10713076.57 36142115.15 32447075.9 37506962.8 17681787.31 10307828.25 7507478.255 9149527.421 9763406.8 9089111.274 2-Oxindole 25180841.72 27043508.23 26586099 111970133.8 108785927.3 102525033.1 10291153.4 13028276.81 23106462.76 2254888.587 2440954.461 2859919.157 434878.8654 2965010.145 559610.8052 1948635.237 653166.0409 465214.9268 2773114.701 875282.0922 704670.7919 15443920.24 14544177.73 15430356.13 Mebutamate 1542780102 1549831988 1468652046 21460375.26 17491579.33 21492808.2 3411821.88 3263076.878 3227724.498 3533997.582 3046121.521 2843818.407 5731290.116 4185732.361 4953619.352 17932731.67 15979160.71 18050371.4 454266658.6 374205010.6 296354610.4 375845081.4 394687797.1 376377835.4 400383786.6 402653282.6 383074800.2 6782876.688 5679767.885 8380189.155 698088.3525 772141.4202 1233531.79 2124936.065 1488681.431 1792565.99 3521967.544 2270698.129 3072199.155 10120499.27 9103652.085 10568384.11 185880927.6 156467177.6 133703301.5 117963805.8 114795852.8 117945319.8 Resorcinol monoacetate 1602892.334 1918922.159 1939371.309 2750262.821 2914254.917 3235662.209 2886705.149 2848544.034 2785989.819 4052271.731 7997564.855 2841981.027 8395375.171 10679861.79 4422263.584 8919259.101 7984224.934 9975766.934 6115450.631 8900491.504 23897128.29 2470039.754 2619304.869 2489399.064 NP-000587 1944069.355 3381133.119 3638707.027 12004327.12 10906472.35 11122298.57 1177049.006 804617.0101 11568320.37 2027401.013 5471966.35 2819028.968 5374242.055 2461766.732 1331422.455 1893809.059 1138857.075 1552203.321 919628.1328 995897.3089 876154.2492 2097230.756 2883136.396 2057592.091 Stearoyl ethanolamide 23218701.58 23183620.15 23989581.64 3654569.493 2974563.431 3280907.411 2460262.972 2273966.506 1464607.706 2292362.43 2270413.453 2744813.103 3493865.589 2602878.477 2047517.496 3087099.222 3365289.435 3620681.987 16416590.01 10282009.71 14520239.23 7340758.048 7269884.504 7343671.555 R-Palmitoyl-(2-methyl) ethanolamide 358401.4363 377863.4273 365583.1389 201880.2315 236318.9357 224067.271 180029.5636 177798.6809 211785.132 1986726.865 2403909.742 2700814.367 2406381.031 377730.6677 1229144.143 773684.1663 1294928.001 1848087.529 576627.2792 2375215.69 2722472.331 893059.2992 884914.384 893881.6392 Acetylvanillin p 1789103.118 2442699.238 880379.9234 1450519.208 1716673.584 1769046.57 1246810.601 1123421.938 1121060.185 2630124.252 2598043.924 2697139.517 1737658.036 1361196.372 2175774.615 2239425.817 1935721.359 3366022.794 2279043.045 1634135.236 2426738.852 1632023.564 1672692.605 1634494.53 Glabrachromene II 11390452.08 6814495.805 8413774.342 3287915.689 3766984.713 3199469.063 2604808.179 2287021.1 2394726.22 2921110.869 2827356.393 2643872.729 4569386.115 1799450.12 2154392.19 2956400.59 650606.0764 1942016.082 2245248.234 2488003.466 1853778.244 3853039.518 3442812.441 3796214.621 NCGC00380823-01!2-(14-methylpentadecanoylamino)-3-phenylpropanoic acid [IIN-based: Match] 3036807.564 2835364.167 3661291.071 228977.6388 243887.5245 271643.1274 207973.1505 228035.3563 287606.4117 2095980.806 3737858.914 2635802.914 294948.3874 371281.8562 1198104.95 511098.3582 298203.5725 1267538.739 3597092.33 4565034.413 618230.7876 883347.8778 802134.191 896128.1689 Adenine 694123349.2 695367694.9 614073162.3 375938795 256947692.9 296830636.2 3016944.663 5199505.21 4920856.818 1872232.265 1591175.845 2621387.876 1599668.97 1916495.221 1262758.405 1453996.469 1307396.219 2320764.071 98461145.29 70640523.32 77799617.27 188066982.1 202482650.6 189141899.6 175303595.9 176860963.9 175278595.2 63829552.55 53175597.19 62725902.48 9372097.779 8320602.794 15281473.17 12337116.18 8719545.915 11931171.41 2304020.35 4679272.167 4056657.851 6608067.505 6064623.184 6689805.862 67580138.19 63065685.84 69253809.92 55347041.01 55342888.62 55347000.92 Citroflex A-4 2092759.931 2267290.47 2615559.438 4529366.977 10959046.04 4777475.129 2807850.152 3091018.949 1934767.047 2153862.819 3004482.615 2535612.655 3791250.515 6478381.164 3374229.29 3763012.117 4167651.083 2239601.96 6760594.1 8202427.21 10004660.32 3927712.529 3892464.073 3931315.57 20-beta-Dihydrocortisol 596272.7113 467982.5185 492236.8577 312999.7734 205997.0593 212448.4065 3709896.836 2433848.415 3024502.557 2112505.988 2637750.643 2522986.933 1020652.043 1654205.888 1695981.881 327432.3592 416223.4105 606895.0506 373719.1117 388916.7602 553364.2825 1764614.95 1224465.39 1749837.219 (2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one 227041467.6 238202001.7 241112207.6 660648.4424 590099.1122 1046973.892 362945.7124 394000.3927 489619.9445 413366.9162 472137.0822 2514056.084 510496.6875 473760.3814 519781.046 596300.9675 690102.8106 584470.2643 652501.3973 619307.7799 588148.1301 46267886.82 44008404.21 46221539.84 gamma-Glutamyltyrosine 16298038 16480170.3 16203577.58 1002949.873 711842.7482 1207483.78 543493.145 926391.4369 326429.8685 2864309.172 1941614.029 2480100.72 1906180.514 984745.4337 1447256.598 1547025.921 1642116.095 1702438.595 5227780.919 1256159.331 2387098.385 4665789.873 5116303.682 4680202.666 97326756.63 104900730.7 104371066.1 3727116.662 3090724.338 4077535.554 63045.36053 108083.3107 180276.3221 211598.374 163770.147 75084.45004 208224.7426 141765.633 133721.5427 179109.4098 211820.6865 221219.3203 29005831.73 22302265.26 23377165.5 25822554.67 25930885.79 25820791.18 2'-Deoxyadenosine 153056255.9 152152422.6 138320692.1 54913303.98 40143786.65 44385756.85 5226550.16 5587632.922 6866556.573 2705694.548 1892226.833 2405804.258 538465.7573 982787.04 987680.1736 601336.8573 648730.2499 782434.8322 1890046.905 2562902.661 3484609.316 35150395.54 37959954.92 35466428.27 7-{[(2S,3R,4S,5S,6R)-6-({[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one 82480538.63 85176950.99 76254810.36 50715245.97 45489898.18 44391201.29 27074219.53 35077669.13 9715969.716 9896690.801 8630778.78 2403830.384 2978400.972 1123940.118 1549434.343 2161079.776 1596203.398 1642823.534 10552332.13 31679953.19 26663171.96 28434966.08 27292935.56 28401152.08 Mexacarbate 42591538.96 44312209.49 40237414.4 23081814.02 25499581.23 17409450.38 12013282.29 5058055.898 5158668.98 1463224.201 1879955.698 2380982.785 12008259.89 2691785.525 6920515.139 5572850.846 13896763.95 5332297.762 5729791.607 2471545.41 4069470.368 14145697.43 13110066.22 14106318.45 Probenecid 27034800.42 30785586.7 28065679.75 18826274.63 15796811.3 18099670.67 4537013.031 5392380.285 5318515.282 3289817.077 3732223.391 2374241.365 624488.1669 1550722.35 1940484.412 1574816.08 923552.4464 923709.2623 1747428.448 1141084.774 783800.0904 7348005.55 7937890.948 7405766.78 Anisotropine Methylbromide 288168.4263 314144.8228 272177.5996 146115.8642 153201.1472 154215.5072 360160.5034 163725.2159 118658.7314 1834224.425 2302129.691 2345347.68 2706765.928 1446513.204 2024556.326 1965241.075 1827135.062 1775844.79 1235948.8 2480918.473 2652614.966 1266367.473 1217792.129 1266067.998 Ala-Val 577052680.1 580645079 562011474.2 60452737.27 36068002.38 60404634.95 2061479.666 1754021.124 2593255.847 2784668.961 2246274.399 2314832.783 2560830.328 1084287.433 2031344.372 3978675.797 4285066.054 5794422.018 285372664.5 247953351.7 233679715.3 172206053.9 179982530.6 172397121.9 Ceratodictyol 33775065.67 31067095.12 31578317.69 20601593.96 21836002.89 21147570.19 10997250.38 10385145.93 9537901.831 2081170.912 2369627.424 2271392.234 3444744.816 2795035.874 3144651.09 4002898.249 3327292.499 3093068.16 21163404.73 14291672.82 22842375.08 11210698.76 8703516.775 11010380.81 4-{5-[(3S)-1-(3,4-Difluorobenzyl)-3-pyrrolidinyl]-1,3,4-oxadiazol-2-yl}-N,N-dimethylaniline 25686801.24 17305441.46 24769853.99 1707222.889 2751259.585 3828976.637 3110429.914 1968345.874 1151226.37 3829947.369 1599600.797 2229249.294 7268091.546 4249053.861 2682512.827 4423176.6 3734702.348 5172125.385 8432276.416 2833326.03 5157901.081 10997810.62 11455845.07 10992063.91 Methohexital 707374112.6 968967572 1019463036 3363524.685 1693204.303 10022199.2 4837251.95 5140611.914 4613962.763 2487845.922 2705358.101 2220357.655 1769985.664 1891694.115 1822053.949 1917532.199 1585520.751 1615724.656 444549319.2 345659762.6 370384251.6 275388494.9 270727209.6 275388929.5 Metanephrine 12830680.76 5218608.335 18288269.63 2888595.732 3108336.91 2514121.521 4498884.265 232318.6795 4894468.933 1417775.256 2572454.115 2219301.045 586354.2481 927917.7741 906960.4135 1237406.169 1943871.187 806000.0845 2552595.492 3790674.105 5854919.59 5833505.503 5738605.733 5827271.182 Digoxin 231615.5246 222640.8346 193894.38 3232004.502 3671109.882 3409175.681 3880186.262 7984932.021 4073350.094 3803089.647 3428780.095 2195360.907 633547.9643 237777.5789 264743.0259 695427.7087 363966.4717 652191.1945 287499.1039 320588.852 328870.6489 1543475.717 1542851.948 1543426.641 56350.63827 49121.63599 40211.12538 97940.5558 65113.0495 70805.04931 65038.8418 48452.54615 42248.16599 203719.1059 155655.9205 103769.8595 334840.8846 260197.1762 264505.5029 369956.5928 291706.0147 327715.2846 58946.45711 406794.8819 183033.1985 137146.4788 101526.1799 131762.4849 Biliverdin 3381052.777 3700254.863 3010694.401 2524930.788 1585678.729 1730777.767 2018795.662 2512012.433 1800422.882 2770809.338 2614891.495 2188645.506 3215535.695 4033712.119 2706655.825 2341081.732 3789351.276 3707724.888 8091568.021 7086005.279 3599126.773 3703423.891 3566356.728 3707743.186 461689.3476 607351.0771 621938.6551 241295.3517 246938.9963 237325.9488 301411.4379 334486.3033 302065.4205 361251.0842 495901.871 400948.2383 650742.487 944406.379 538203.4003 748548.6259 750810.2845 814098.23 1532441.859 1210582.738 670322.1244 572216.6102 616037.9723 568885.9083 Posaconazole 4237297.945 5121691.282 2551138.418 5940514.664 2715271.198 2206721.383 2411247.515 2094621.4 1676292.116 1117784.463 1686475.51 2185633.857 2956619.795 971839.2703 820466.4885 2893884.909 2486165.393 1132442.421 1345934.335 2249560.406 4339399.944 2685181.789 2791593.289 2679273.574 2186424.128 2953130.612 2921578.772 1355867.262 1490110.631 2523139.99 299925.7059 1934985.036 2500410.498 2628942.156 2421378.265 2997718.014 4561932.109 5539113.951 6132099.053 3841631.697 3547432.289 3969097.655 4051189.824 2509095.062 2219050.811 3492287.319 3799070.855 3476586.31 NCGC00385950-01_C16H26O7_(2,6,6-Trimethyl-4-oxo-2-cyclohexen-1-yl)methyl beta-D-glucopyranoside 1665293.471 2023468.858 2088356.258 15415361.06 17481268.25 11430314.94 2791139.103 2833949.643 3636802.881 453910.1011 330772.8756 2160388.352 283085.7635 264413.5417 294468.2819 395594.8304 265368.7397 301845.7716 1255609.867 5789560.754 399043.0956 2294166.545 2431896.512 2302227.69 2,4-dihydroxyheptadec-16-en-1-yl acetate 345125.3656 303763.9444 257016.2331 209948.3616 214177.2341 168232.2576 945148.8722 1144212.636 1596767.209 2726770.883 2913619.269 2152748.875 1318409.581 1495083.87 811506.3234 1068655.179 928073.0677 792920.2639 997979.3596 707424.9739 225425.878 1094662.8 1155732.965 1099461.186 Metoprolol 38013175.77 41267838.82 35818267.33 245211897.4 275445949.1 162655326.9 32914443.44 31540153.99 47478699.35 4036319.12 3049902.782 2148103.088 1576992.864 934673.475 571801.8516 2304406.315 1139547.377 784337.1032 2979836.399 1796016.954 1088230.051 25855610.45 27247950.3 25886216.15 8-{3-Oxo-2-[(2E)-2-penten-1-yl]-1-cyclopenten-1-yl}octanoic acid 109957727.5 102115202.1 107737447.3 43241237.94 31120515.92 40673945.33 3428458.293 3794838.606 3659008.46 1497587.699 4619035.02 2121927.904 718779.6311 838516.0596 546969.1036 329429.2634 194526.9422 366759.5388 11956646.3 11298564.72 11862101.57 22562981.7 21859711.12 22556505.28 (2R,3R,4S,5S,6R)-2-{[4-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 294723.5521 426425.181 305000.9095 249055.5541 303765.859 309683.174 7671128.12 6740009.196 6824783.341 1723250.586 3001481.112 2108497.65 964701.3934 1338921.045 897109.894 372023.4668 470814.0938 496139.6585 1440536.035 1372753.863 1394597.302 1828745.014 1797477.055 1829951.444 tert-Butyl N-[1-(aminocarbonyl)-3-methylbutyl]carbamate 751572057.4 767737241 665529591.7 20419362.93 14591784.63 22712736.85 1878090.398 2342587.873 1832727.51 2647481.669 2092629.295 2047762.218 1828334.588 1433470.802 1272838.574 3098814.5 2788273.319 3142146.614 280130673.2 214756878.8 195711061.5 216399969.6 204642675.9 216568805.1 1-pentadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine 6454957.904 6889676.389 7029015.616 2020747.352 775924.2959 2001348.421 1823120.679 1563295.412 1380389.414 1321954.275 1441043.678 2039513.802 492512.3217 425472.0528 191517.42 539229.3173 609720.1067 473774.6236 3143046.936 1061078.039 2223719.039 2260829.693 2131334.666 2261518.575 2-(2-thienyl)-4H-chromen-4-one 1360598.529 1307340.386 1089692.982 2984284.148 3223940.377 3528019.193 2091641.2 2502765.669 2042966.893 2267246.025 2281279.075 2005433.87 10148316.87 10475716.67 11727593.81 20230093.69 19356137.06 18698133.74 17582907.09 21058908.54 17190446.12 5388147.509 5942390.581 5451016.574 Leucodelphinidin 3-O- (beta-D-glucopyranosyl- (1->4) -alpha-L-rhamnopyranoside) 7535391.429 7326421.664 7994602.401 380079.7895 1065558.26 1232980.68 469242.4378 417054.4079 550966.7406 1472850.91 2350930.092 1985032.916 6153738.838 4973706.833 6390655.429 9446057.543 7206297.07 6213405.735 5792317.959 6579393.083 7730726.372 6013682.471 5667205.816 5997205.691 Rilmenidine 744956.1047 592232.6311 614392.8262 2022369.826 5497182.498 3166545.606 8274534.933 11321770.16 9963486.789 3933852.015 3227669.165 1940000.105 285931.8026 126536.9698 138437.917 230109.4142 179349.0607 186996.0925 324251.4438 290896.8515 215191.9606 1721627.507 1795310.383 1728693.843 Glutamylleucine 844571250.7 853586362.6 704864637.3 53764194.16 42173037.52 56388824.96 1059628.866 1459130.486 1631582.61 2201288.235 1427952.68 1927820.294 1427574.92 1167844.015 1389844.923 4270744.917 2980291.827 3977108.064 314932540.5 258365316.5 242435135.8 240917302.7 239030384.7 240920569.5 4-Cyano-N-[(1R,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzamide 963831.7277 1047836.569 951699.6065 1998615.142 3148860.493 2083617.991 2400291.438 3801299.837 2160206.415 3069195.071 2300140.164 1908363.326 3438197.286 1952670.474 2575635.792 2161687.159 2103671.271 2645800.06 2616624.971 2417023.758 1283899.275 1186187.798 1021466.759 1181378.542 D-Sphingosine 281805331.2 284794417.4 274010990.3 36110319.52 36216887.97 42411495.09 7941548.805 8476484.512 6312691.684 2483548.036 1815524.796 1891778.828 699240.3514 1135098.991 1168784.344 451989.7443 2447571.318 2230144.245 4496579.452 5482342.202 7946479.153 51069360.83 52035822.06 51075836.1 11-Hydroxy-Delta-9-Thc 108629.5448 90477.44889 106225.4008 81247.83034 89183.90149 97735.58727 138372.3442 162975.2567 243704.3364 576294.0102 3959613.785 1871615.946 2086517.302 1531632.328 5086508.669 1705124.221 1839995.162 2452929.572 2066070.252 2798803.218 2482243.421 1437170.994 1476821.585 1433850.031 Citroflex 4 1655500.418 1430291.5 1521276.294 8646756.688 4105362.238 2835621.705 2371237.677 1854312.72 1741454.726 1728418.892 2020120.337 1868942.942 1967373.485 2459485.513 1934264.637 2102582.966 1590937.632 1313598.23 3695746.151 4195697.635 3862729.49 2503556.723 2265395.56 2508986.191 Arecoline 1990833.817 1995104.122 1812904.327 70986184.25 56947944.37 59921719.68 19177073.36 11968226.7 17862419.31 2173501.335 2416475.418 1867017.594 1439332.084 2117520.687 1350786.042 1658775.85 407861.9883 1869268.347 803478.8184 693430.3808 1094249.941 6533739.984 7744796.677 6629259.44 2-(2-amino-3-methylbutanamido)-3-phenylpropanoic acid 1351692190 1341172746 1341520909 52853205.76 55751708.91 62940440.09 42312228.11 34596019.42 1241243.112 21506937.91 21583902.58 1817272.584 8344568.655 7520567.739 8463018.761 15690469.78 15967289.43 17142455.55 248954147.5 213813860.4 172004361.6 361692031.3 366182378.7 361744089.5 Ipconazole 2386962.459 2565944.998 2326944.635 2326822.66 2276040.606 1810466.119 2081433.994 2179477.191 2151053.82 1962448.329 1959516.235 1816320.963 1679162.708 1709039.202 1655415.363 6269155.487 5832669.864 10867413.8 54952304.33 28752201.97 27126630.56 6168509.507 5435077.082 6151083.597 indole 4663595.822 2450693.866 2663078.091 259923.8816 240467.8949 267684.8145 912880.7178 1680529.239 738509.3903 2140938.342 1008180.076 1778042.594 940381.4302 873796.1111 976545.9164 1883150.59 2087291.693 1969119.069 893851.7294 1918638.711 1478311.829 2145756.695 1637343.027 2108857.615 Glu-Thr 52005342.29 56865879.2 64306793.38 5706037.411 4003504.352 5247671.316 1199046.867 1372774.633 1611778.373 1661893.032 1593563.448 1764998.438 1174477.097 1246110.234 1531737.302 1565321.595 1875214.36 3105469.546 84110739.89 100125622 102414872.4 25813566.24 33688437.52 24811305.17 30740982.48 31451871.85 38096241.3 2212975.773 2196390.315 2716807.639 2228689.834 2466786.58 2898974.337 1685106.012 2082095.925 2337148.38 1564754.997 1834990.877 2065859.539 1849203.573 2384876.571 2604130.846 37615718.07 41849746.93 50514058.83 9233225.684 11240924.93 8915607.911 Aliarin 29430862.68 25316199.43 20929787.84 3909342.574 3692358.303 3250705.522 535547.0634 484100.0853 628121.9766 675766.1576 1136058.336 1744299.532 1917312.113 691845.9511 1064805.051 631383.2044 925572.1949 777608.4736 684328.4015 915699.6122 1151396.161 6747834.82 5285048.472 6623888.033 Tilidine 126157.9731 139459.5094 136650.4465 129473.6284 136345.9683 135992.9942 129784.6723 132784.7582 140886.7246 1339746.894 2124480.908 1680992.743 1505689.875 307495.822 904570.1304 753234.0875 644129.2075 970947.1581 557753.8597 1537821.936 2209123.638 709217.8213 789853.2659 708997.7885 Atrazine-Desethyl 8943807.4 7298724.674 27023919.35 8506858.191 2989032.796 2282154.199 989432.9037 2104840.059 848367.8516 1659928.52 1402193.475 1661141.945 1622726.035 1787293.923 1461157.979 1624494.102 1735636.813 1356057.166 2381837.141 2853014.397 1875565.265 2366380.548 1783560.772 2309260.299 Ala-Phe 688386013.3 692454747 668520303.5 25285153.07 19558025.77 25218992.83 1044896.111 1177733.29 1682245.142 2171270.169 2217666.403 1657766.581 1244154.667 1572950.74 1580694.348 2158013.602 2811328.467 3139378.982 159859141.3 134282399.4 123652905.7 200702439.5 187743951.2 201003318.3 159652932.4 186752426.9 193824291.9 8002947.362 6197535.151 7909237.351 376406.0974 237131.0588 345964.4344 831701.5116 440004.3504 498750.4757 302028.2626 347418.9081 301413.3439 1012843.453 759125.7547 981472.9786 39877907.23 30467208.17 31356047.4 50207889.56 53282414.08 50135548.33 Buprofezin 1766827.471 1655656.49 1455428.64 915740.9113 1020643.921 939227.1365 2031086.41 1425508.021 1511862.225 2257356.473 1510764.28 1584583.88 2614263.369 2519257.722 2793364.161 2019859.891 1719570.38 1377749.31 1039266.919 1476120.455 1773877.963 1650573.651 1784084.069 1652791.075 N-[3-(tert-butyl)-1-methyl-1H-pyrazol-5-yl]-N'-[4-(trifluoromethoxy)phenyl]urea 1177706.954 1100817.093 930161.4308 682047.4821 651046.8131 658138.4282 1170472.954 651045.2361 796375.1709 1244363.524 1200410.586 1578110.692 5065329.87 3829308.7 2992827.687 1260361.97 454128.7272 2942519.273 3075147.353 2023751.894 3815843.393 806470.8412 968733.567 820209.3416 Maritimetin 6- (6"-p-coumarylglucoside) 1762329.333 1962326.784 2069534.129 1983837.691 8371630.905 4384610.256 2213947.595 2524165.542 2963257.561 1979129.535 1855078.036 1560617.202 2954056.972 2888728.238 2602711.802 2801166.192 1481917.091 2428106.131 2420845.363 1624153.71 2412690.276 2203343.833 2050644.098 2194945.054 8786086.2 9504900.433 10234590.24 8133724.729 36712850.18 20759319.16 9215997.172 10872628.4 12983873.21 8422236.287 7815486.425 6539698.537 11611794.76 12981296.98 11074977.67 11467182.57 7393294.933 11011760.67 11274273.61 8353971.319 10587673.59 9941134.026 9603103.296 9941093.745 (1S,4S,5R,10S,13S,17S,19S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.0a,a.0,a.0,a.0,al]tetracos-15-en-23-one 171269.138 194182.0575 209608.0599 177888.4899 232761.3358 212160.8414 174914.3892 185150.6003 186134.4896 1006296.853 718176.7227 1540523.195 3339165.442 7935900.438 6330304.525 3337265.399 6496687.982 1008535.535 8974440.78 3936463.867 13543449.85 2972325.374 3025670.004 2968466.061 Piperonyl-butoxide 223138.802 341229.0616 267798.6562 198211.3831 236478.5294 234373.1819 6562012.081 5854943.278 5836042.26 2332846.541 5342876.139 1513407.82 153829.8347 4260075.727 3537478.35 1805379.877 162736.6596 1813248.579 1126336.553 2645247.924 1564835.969 2955926.095 3109501.881 2954117.114 5-[(2R,5S,10R,11S,14S,15R)-5-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0?,.0aa,a]heptadec-6-en-14-yl]-2H-pyran-2-one 332670.8522 295497.9557 285055.3982 363553.5118 275214.9499 262773.951 440354.1258 203803.8441 175497.9896 1210690.918 1233972.893 1440059.737 2856171.493 382754.0362 1279426.404 902598.7549 932835.2114 1737980.86 475820.2508 3011568.548 3706328.291 1012831.337 747149.0574 1005139.562 9-Oxo-ODE 8855518.686 27772397.58 9451130.514 9259516.022 6273871.011 7226937.271 2240354.894 3156857.456 1827975.913 1097957.451 970339.573 1400867.624 629812.8456 464686.6119 700996.2774 571665.4933 596647.5623 787929.4718 3497231.033 1751711.903 2489571.427 2397501.348 2912580.804 2374121.469 Betanechol 3659656.525 1181595.883 1335949.248 2839386.942 3183419.981 3959938.239 1892909.14 2229001.114 1988793.313 1038088.118 588797.5555 1395087.837 1768892.579 949011.3612 910946.5477 1324144.131 1002030.744 603220.7231 3226953.365 1258889.401 2843743.083 2588394.16 2595665.816 2589274.677 Anisotropine methylbromide 85778.82843 92617.47039 98003.64707 144071.6128 139392.3646 145873.9715 90909.30123 90438.78732 98286.22868 591463.3456 571415.7999 1354883.775 1438357.31 897753.1746 1018114.57 1698200.002 1502829.316 2107787.242 1399441.713 1825975.475 2089007.116 847282.3875 938469.658 844860.7048 (2S,3R,4S,5S,6R)-2-[4-hydroxy-2-methyl-5-(propan-2-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 547444.2606 512923.5083 473132.3686 12199585.21 13510363.66 8548568.689 8146348.345 7758408.814 7040110.657 1589723.024 2450602.24 1353426.394 263988.3578 245815.7726 242548.3957 287263.66 249380.7115 246510.8686 359405.0531 369829.991 329392.0165 2601366.479 2501055.16 2594058.923 Cytosine 344266502.6 338577418.5 293440527.7 121086315.9 90918383.81 96059652.98 1614233.33 1512991.477 2425761.596 1570556.661 1563851.766 1352721.783 1304160.838 1283569.434 1182735.024 1555657.304 1549738.123 1531438.997 45835749.59 31284392.56 44884450.38 114778208.9 124487111.5 115673879.8 NP-016455 554424798.3 561674641.7 477280707.2 33838000.38 29060928.42 31761883.08 955218.2743 1486231.065 1678153.079 1199972.313 822844.57 1345373.741 1227986.915 992848.5904 890871.4941 2536334.89 1920350.609 2602436.647 207699109.3 170410535.5 165940718.1 162556726.9 156548937.3 162622538.2 224610590.5 272335914.7 260486031.6 9276578.015 11059726.07 17043767.19 193969.5791 339056.3155 449398.0318 158456.8319 205367.5609 219409.8821 255447.7194 323550.1765 210140.8311 139091.3553 180431.5281 137057.2028 19414518 11632552.21 11596626.24 62042460.17 58472744.59 62108586.27 Cyclohexamide 2262070.939 2241768.928 2382491.062 9530494.912 12735971.15 8890027.992 1098611.407 1135082.853 1325594.722 568660.6575 1351424.88 1338666.37 526239.9128 547236.8082 239416.0287 632155.248 406378.0704 379860.2668 1646543.58 461451.6028 1032731.462 1726049.619 1823472.601 1720277.278 Adenosine 3'5'-cyclic monophosphate 60056953.98 53380239.46 49132455.93 39162493.9 43239419.49 49849606.88 1099587.815 1111548.487 1581448.554 559807.5967 537487.0431 1337618.018 659878.3452 545154.8185 525257.093 670304.7188 602085.7998 617022.8463 222766734.1 338652109.9 231099998 58732886.94 52295640.5 58326926.8 Cytidine-3',5'-cyclicmonophosphate 22220132.46 19590509.63 22740359.97 20444751.62 20959582.57 22294741.08 1301538.532 1280504.899 1236771.809 1286850.09 1260488.436 1325085.256 1079636.408 1066007.893 1125060.871 1332795.752 1315933.805 1406367.268 74311975.62 96729646.37 69401198.58 27802455.73 27288221.4 27771280.24 4-Hydroxyindole 8153417.094 8295865.903 9822767.855 9249724.071 13307904.57 11808809.67 5033785.938 5320641.811 11045802.65 1724982.354 1783106.138 1276379.604 446701.0664 666911.2702 503916.6137 825868.9024 1016326.18 642224.2378 630371.5587 765961.9664 677122.6791 3115695.809 3388285.399 3104824.756 Dicoumaroyl Spermidine 700305016.2 683249452.4 715234265.7 565927.2119 703277.5517 1020803.758 328463.2376 359464.2896 324312.5699 469296.1683 442299.4112 1265246.202 410294.121 606146.2616 517380.7872 512227.1704 583321.805 543309.8976 502200.8399 536015.2244 522602.8236 160855372.4 152326783.4 160835735.7 17344880.55 21471972.39 23104223.21 116599.6804 199469.7947 230534.0107 95883.12202 100177.3928 190556.7461 108138.8991 100816.4578 99944.96428 131863.9252 103090.2635 127341.1206 117157.6135 301064.267 700302.9984 142890.0252 156211.1987 174481.4966 7623666.978 5728606.181 7767132.707 Meconin 5065566.272 3323732.881 4491631.325 470255.4099 1258801.91 956137.6698 326874.0857 327808.6394 313548.7659 715484.1985 632398.4925 1249190.589 9540969.058 3475509.338 7312009.64 5809091.873 11779047.99 5228632.28 10550316.02 8411538.933 10853471.53 4362151.836 4000886.608 4331075.949 NP-019992 5026236.567 3531947.833 3158006.119 4633962.001 7252147.812 5705834.109 1435131.808 2409117.286 1350184.901 1809440.395 2123552.258 1226864.222 993354.404 1679236.442 3915120.377 2527554.782 1265486.783 2024621.254 2006632.693 1017913.38 540060.8457 1862059.27 1835011.403 1857860.896 1-Stearoylglycerol 11198532.62 10394819.97 9209369.018 3865207.673 3074221.824 4211980.64 1076329.315 656304.9589 1510116.24 928626.6292 1218187.559 1200906.156 760216.9219 797687.5129 693518.9505 898666.4844 456912.7441 1002807.719 6792180.894 7153306.414 9621682.066 4118536.245 3602307.566 4076290.999 1-Methylguanine 8377708.782 8781669.824 8243137.28 5361437.779 4083692.994 4752077.552 939920.7484 892757.0873 1027777.033 1799292.963 1237828.265 1187302.609 1797061.934 1217313.472 1556151.326 1142964.786 1087620.746 1368071.655 1135453.866 645707.3017 1250748.906 2927972.977 2511892.94 2917375.921 Afzelin 5384406.13 4945704.78 1748760.471 2454132.959 2529408.244 2452085.013 10956690.35 10285006.31 6444144.81 2687919.371 2390162.142 1184248.508 271675.7866 438334.4162 239069.9082 424931.7914 335385.5963 326013.7043 424028.307 395927.8281 366465.8046 2287795.905 2371407.111 2291998.022 6718569.568 5082900.054 4263290.164 7521659.669 6567845.556 4365855.823 28124077.96 26029484.84 18107854.88 6124114.032 7088616.663 3450148.126 650304.6481 2977986.569 827930.782 863045.3226 424758.5761 479619.0594 452756.6391 455824.438 452395.9531 5873984.303 5537477.868 5887438.812 Carteolol 4471624.518 5125249.267 5786072.146 1145212.459 634632.0061 658952.4816 345721.2663 326482.4928 318646.2665 1044301.54 1256236.675 1172714.647 7248335.017 4713357.721 7420763.153 16916244.22 14751694.04 15617965.25 38670100.85 33816687.69 22571764.21 9920742.003 9963789.887 9920810.088 1-Nitrosopiperidine (NPIP) 6942838.495 8067358.777 3697127.757 43966077.43 47533713.96 60443604.22 29071404.87 25546427.95 31031163.14 1161770.781 980689.4182 1156036.132 185371.604 193353.4979 224002.9809 211083.7185 162001.2323 180728.3253 292390.9828 291488.4464 332994.0444 8373221.451 9026262.81 8359815.824 N-[3-(2-methyl-4-pyrimidinyl)phenyl]-1,3-benzothiazole-2-carboxamide 844838.2324 1024701.382 1134685.089 929596.4892 1372964.23 992260.4672 489854.1937 932749.4529 1357463.079 842133.3466 1192651.336 1138498.541 2869060.375 3877097.064 4731139.234 12234088.5 11596922.61 16249378.73 6103666.699 9011131.025 8847785.062 933074.4807 1183856.543 890329.658 Thymine 4872638.198 3656130.968 4100281.564 4944678.726 5025541.944 6688248.084 1916634.78 2582001.455 3222589.751 985235.7535 1108301.477 1129579.606 583202.5459 292631.5438 335862.287 262990.9556 863930.299 1193408.28 673068.3203 876607.8931 1234055.509 2252521.692 2410835.113 2221409.975 (1S,6R,11aR,13R,14aS)-1,13-dihydroxy-6-methyl-1H,4H,6H,7H,8H,9H,11aH,12H,13H,14H,14aH-cyclopenta[f]oxacyclotridecan-4-one 18470243.75 21284764.22 20205301.96 9689574.943 9099938.394 11076620.7 1186587.814 1933637.355 2868972.874 1029294.403 616145.391 1089466.151 676015.2124 635282.2341 493864.355 567991.086 514488.8923 506400.2774 780234.6519 547911.8531 472577.518 4869924.424 4986630.221 4866722.044 Aspartame 472301453.5 459759256.8 471326433.4 11445479.89 9489761.051 12556511.26 539126.0581 768585.2929 342758.5847 969990.8528 905580.1014 1063205.411 1118550.988 783687.0167 1332367.817 2107092.685 2163512.832 2347176.061 273904704.2 225603125.6 206382470.2 143958471.9 137465829.5 143963604 2-Isobutyl-3-methoxypyrazine 234630.335 338326.6892 302455.7199 1358090.355 1654982.932 1404109.266 1892358.022 2488528.666 2759037.924 2080463.157 2657012.178 1061985.482 717072.6829 588285.8331 614007.8193 701135.9649 544639.125 746607.2064 505878.7325 1159489.417 1175002.253 885411.8904 791136.5322 887240.2291 Pyracarbolid 42458759.48 41415545.95 45450336.52 87058609.01 101337556.6 84269505.25 75098330.31 84622667.5 52743178.99 1909036.133 2081713.077 1061164.496 218084.2124 195894.7356 273753.4866 318752.8508 264285.3081 382964.4545 425045.9192 464767.0549 439085.3018 29288099.24 29546878.74 29278221.78 Anthranilic acid 10350579.53 11368732.2 10299035.13 27611669.38 30137061.09 30858433.45 5418057.326 5219779.215 8333671.77 730333.9663 807149.0474 1053884.944 676327.5807 2062203.573 2574557.441 970264.7899 1543039.766 2623688.617 1366243.667 1805845.064 405392.8723 4689173.678 3845250.467 4630737.52 Tentoxin 28938399.73 30904067.08 35111197.48 1106160.924 1118625.709 1419808.725 952294.2617 1062556.696 905902.4793 835609.5867 1010837.133 1029041.599 596897.4158 579057.7449 709096.7487 673157.3253 672119.4736 790405.9002 3605014.293 5455701.458 2973575.133 4955546.296 4193665.425 5038677.51 32084346.67 33391299.81 32874705.44 3724011.829 1635030.041 3387789.418 594849.0428 688813.1414 275222.3448 210464.886 374035.3887 203258.9936 226242.5106 213759.4758 191357.4832 184509.2434 178511.6563 199234.3003 507686.1537 373337.6595 249899.0124 4251287.328 4623484.851 4252638.855 Muscanone 151537.7594 152079.4658 134439.8852 3871396.99 3835908.834 2253247.184 2274595.258 2726283.442 2250356.939 1966789.689 1493191.585 1009169.247 809929.2451 807065.1343 923644.982 605032.4876 350373.2736 343853.4044 139818.5914 142777.2211 136958.1735 1207240.092 1180915.546 1205723.891 NP-022531 259188.3148 513189.0576 395463.9177 324461.7419 309816.4131 329312.8335 500283.0584 542490.4224 688478.2052 752430.3407 933031.5757 989235.9074 6308757.469 11594425.3 14386251.07 6146129.55 19560622.16 8151535.913 5970136.832 3216236.057 6512960.992 3088012.867 3645887.568 2998237.455 Methanandamide 9607167.644 9089207.34 6611094.11 6012398.69 35699136.1 13133471.93 3449433.446 6405165.539 1498388.269 2283703.378 1092729.417 972484.7098 11457948.73 10564106.09 4856180.426 7245311.167 12437467.4 7220704.743 7976239.3 9410955.147 10506661.37 5343036.524 5937024.992 5300813.692 Diosgenin 504477.5175 475945.477 443880.5978 224091.7092 245761.8632 232620.612 160464.6554 164025.1183 178341.2696 1448149.15 838556.3216 968263.916 631679.4401 1655128.305 1021049.702 1037570.327 1013509.103 656474.1328 46716808.79 30594535.96 135427478.3 12060091.3 11698871.33 12051780.32 TQH 18137101.73 20941922.39 17802516.43 1869509.515 2586930.725 2778135.008 2562398.075 1905608.158 1505816.717 942151.5245 1061089.207 946979.414 2057253.641 3565812.758 1564840.224 1991751.726 3710211.861 884580.1565 620914.8598 880678.8994 580970.2373 6926585.634 7212051.668 6928314.004 Phenylalanylisoleucine (isomer of 1329) 286989037.6 292601183.2 249811598.6 6840867.474 5926004.693 7753169.387 474219.7483 1725431.984 581869.4355 1194291.878 1161089.397 945235.5338 567666.9894 356400.8187 328394.068 781654.4227 879634.1244 1024208.277 100136770.7 78385129 79658050.55 74695227.06 73923419.16 74727783.73 17-Methyl-androstan-3-hydroxyimine-17-ol 10517191.63 9747968.193 9682183.592 2304276.479 1977767.267 2732957.084 412280.5954 279487.9102 231458.2665 870045.1016 545989.0789 941398.5861 674859.3579 325562.48 801195.9521 829106.4885 779981.6931 980786.0286 2285135.926 1919748.718 1154881.966 3083572.734 3064782.182 3083228.537 2',4',6'-Trihydroxy-3'-prenyldihydrochalcone 7145667.932 7420838.578 6562145.131 1082938.346 1508326.358 1388518.751 1813253.524 1551042.594 1772410.222 525370.4394 717845.6784 935258.0217 688468.9546 517435.3628 492948.7121 287291.595 255657.2051 468667.2288 312441.8381 301427.543 286781.5333 2275965.676 2000937.631 2272147.721 Felbamate 293342998.8 299045488.5 292983063 1693962.412 1443197.776 2383055.051 415523.1141 360987.2463 329042.9507 945998.5768 608139.3827 933523.5287 1675396.856 411928.0705 2123864.855 4927867.624 4528820.425 5350298.029 206630984.4 194533206.2 194535476.7 98344737.11 96300343.65 98324028.4 53557781.87 55468367.44 54426511.46 331128.5993 524731.4252 495380.5709 171853.6448 80335.74771 333404.294 270635.0841 182524.5968 181559.1811 600325.3633 422087.0684 239748.3075 1411030.96 1055089.91 1160597.679 54492620.62 50226829.38 50063211.2 24805387.9 25248974.55 24804108.83 NP-016501 281374935.9 255752453.3 260420304.7 59597150.65 56233963.66 55511417.44 5939140.361 7432653.832 5673694.156 857556.8707 908679.036 893440.7173 577165.7244 504495.8706 509236.2699 653384.8675 856277.1849 610514.8985 1605618.68 3408915.611 4270345.611 67034723.32 62970873.33 66957432.24 Gly-Val 84730977.16 88883101.27 90022612.39 5395065.559 4673887.648 5464418.317 968127.573 1334177.629 501540.2445 812670.4384 862835.3183 874950.331 1309343.139 863797.0117 651879.4551 1699444.756 1393076.141 1537320.081 65739535.43 51401267.91 57829763.29 29347443.65 29837295.65 29370599.53 Sedanolide 23003697.25 28045279.81 22823395.48 10029077.45 4041605.95 6081565.122 1966291.699 1537177.16 2432471.239 1615985.144 1759103.089 864723.0376 483379.0685 3595357.672 621496.3254 369231.0106 316656.4011 313402.5582 1105054.893 3410569.937 3576757.539 6033571.367 6140022.641 6032582.118 11-nor-9-Carboxy-Delta-9-THC-D9 1536991.985 17517454.99 8876578.666 8990373.915 13336090.63 7241552.469 925742.4442 529253.9945 410160.5618 1116751.069 786687.0394 852924.1986 37967721.92 78334910.7 74911827.73 1888948.14 2626266.073 1405468.197 5584996.868 3017213.908 4265988.092 14740010.48 15084333.54 14749107.43 1-Tetradecylamine 288820.1784 284927.1579 276510.0538 270604.1543 273418.9606 259794.8044 323013.4786 266077.5937 325388.0346 2352508.419 757630.7647 841849.0289 5865681.864 3094177.954 4404483.728 17427021.88 7880089.005 6362058.603 9069379.463 16878367.8 12249127.82 3828344.475 3429456.814 3811278.112 Formononetin 7-O- (6"-acetylglucoside) 686930.9254 2009319.713 888877.3823 1422364.86 1803517.481 1763794.005 764145.8907 436562.2695 1669342.283 413060.953 1244477.987 827678.4136 767675.1495 975485.4903 734846.4091 1662504.081 1310529.962 1067222.445 803492.3927 622089.232 380429.1634 1031314.421 1096211.47 1028385.584 Metominostrobin, E- 3513295.044 9157736.59 9152213.522 5252431.227 5319895.697 5158807.712 3172535.296 2301128.932 1595410.849 650027.7347 811553.4175 799518.9869 4969516.107 1969715.906 5810041.268 4563557.683 3272938.373 4625044.936 8560729.708 7381454.069 4261814.284 5362729.108 5527896.583 5363792.809 QLK 27895158.47 29824980.87 27778752.19 812540.5358 739445.7919 1225467.777 555096.9603 559279.0629 557672.1675 870793.1348 677611.23 798387.4557 823218.5031 581976.6275 700408.6851 704153.7526 686630.3942 686203.4959 76025566.37 53336130.72 56498983.27 15939893.07 19551959.17 16065499.04 13(S)-HOTrE 42913556.52 37139235.32 36092966.47 138656829.8 103497786.2 120808320.6 2905848.096 2896287.637 2824310.652 792957.2338 730431.6622 764057.0858 228063.3779 480175.5936 540287.1803 330501.5037 180767.1095 260737.3953 1601851.042 3578981.573 6703877.62 15793205.7 15679828.22 15791436.33 88732828.54 88004754.79 91188685 142252105.1 105344599.8 104996106.9 11493407.6 6982359.324 7596158.024 20091899.32 19644093.88 23597975.16 11204050.49 5009028.271 5949248.929 9922962.043 12071752.43 18524581.52 42582156.07 53870905.52 82034480.72 39955238.83 39142138.26 39950535.09 Tyrosylalanine 163131627 145102012.4 170205624.8 7384273.194 6195088.754 4596968.924 454829.7621 533493.924 342133.9582 575050.7745 2204860.187 735095.3711 433155.6392 468338.7172 220847.4126 410838.664 804205.96 964532.0548 61062763.41 51953104.29 54466665.11 46809747.76 46912310.95 46809728.13 35061167.59 35151263.91 36022972.11 1688103.274 1425790.351 1754880.252 179287.3952 212663.1168 119772.0916 154276.7661 165752.5307 255964.7927 108869.383 96198.46728 108232.7918 181251.8706 129864.2585 160470.5358 15598791.72 12124600.65 12764349.43 11367596.53 11485944.83 11366525.5 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one 19451887.8 20779306.42 22202927.39 453638.2031 451117.8046 533169.8282 424671.7769 414679.8284 415583.8388 1068197.185 1638855.955 733683.2602 473663.0371 311751.2482 450842.5752 366146.0884 338535.3203 596281.2594 433297.0677 631051.9956 813171.8117 5351716.186 4866606.913 5354314.956 Gly-Tyr 312967913.9 306451619.3 285758454 14165494.27 9385876.159 13211057.18 816290.642 830888.4425 871055.0701 716582.6111 307130.2551 730619.5434 877882.9549 783733.601 934433.4391 1146455.75 1029680.081 1185454.751 76037360.68 50378403.7 60496043.59 88426381.22 87683796.42 88398352.58 79022001.41 82631463.09 75448682.99 4180473.72 3174150.047 4146122.321 241382.2047 133861.3411 363747.1633 440464.439 261227.1537 329608.9881 290811.3903 197127.4756 271899.3492 349251.8347 262702.2249 400113.0338 23859728.23 16475771.5 18967312.94 27187459.36 27272673.55 27187162.45 Indoprofen 57363411.71 51775308.34 56724632.93 960086.875 743965.0389 918127.6064 826968.5984 312299.9031 729668.737 723850.9019 752372.0121 729841.8334 486079.0385 416879.6758 403526.9922 549045.5527 706171.3339 496911.0276 518166.0837 510113.2769 525573.4407 11214271.63 11815946.97 11235881.27 6-Methylquinoline 235641786 242827783.9 283953092.2 2155887.194 7996806.423 5575329.6 2938944.725 1454891.347 1377873.853 928573.1768 704121.9139 712720.342 2530000.083 1883082.499 2761028.622 8231786.096 9143209.874 4977310.852 2876804.167 2426121.828 2074653.7 59409982.75 60140476.02 59366821.92 9(Z),11(E),13(E)-Octadecatrienoic Acid methyl ester 187389121.9 191355757.5 172819569.8 6540515.094 8369070.92 13596481.89 884558.3342 926296.6719 697812.4747 438963.1325 1011408.963 698220.2447 223354.1079 186507.1252 6598978.282 248150.3544 261571.2539 855955.4126 732856.9454 515325.5697 799727.8367 40475059.31 41584948.84 40541728.83 Senkyunolide A A 4813414.546 237697.1641 6575318.665 1960628.777 13091590.6 12381906.14 5774707.334 6695495.953 200347.7752 4837145.276 165253.682 696005.1119 3425839.971 3508487.124 3147214.303 2921973.745 203393.0014 2236240.809 2847466.531 3044934.192 3048348.33 2505396.18 2704895.831 2507927.753 Serotonin 105724795.7 109420467.6 128130236.6 747556.1215 707568.0938 1103824.74 1020646.633 1698624.193 1088362.232 2026123.191 3048872.022 686282.6374 592072.6291 973763.4491 1592125.752 1942272.228 707598.9242 262447.6279 2647105.888 1094820.492 875711.8094 29954269.4 30064135.33 29950440.15 Proline-hydroxyproline 20982122.82 17216995.81 10042180.39 3264309.617 2071392.824 1798124.399 1757520.892 2105220.767 1917719.536 1113753.838 897740.7714 684964.75 460326.0071 282538.2067 389771.1798 448996.1221 304437.2483 314303.2392 6841790.553 4972400.743 4337857.653 4116178.356 3723224.877 4080423.696 Flunarizine 15965079.01 15030178.57 14288283.86 1002446.495 924051.3977 1027650.453 783327.2711 774748.7508 675669.9784 645071.2075 772000.9304 665861.9701 535347.1526 571388.8817 609512.0037 631283.618 736873.1266 595044.3798 4448520.133 4214546.999 1081762.346 3167858.814 3424247.165 3168507.997 174050270.3 237947161.9 202748645.2 951653577.3 1026663788 1034418252 688475490.8 723274850.8 804846363.9 407278201.3 527413430.9 281042327.6 188672809.7 492986035.1 193572665.3 246606314.2 165104520.9 162985057.5 88328099.75 21712293.77 27909355.16 388432084.8 399541669.5 388434860.7 NP-021292 5558111.356 5388503.986 6449290.096 590685.2295 769464.4954 967067.3405 1175003.387 216454.4331 1114908.4 527338.6433 525441.0285 646485.4301 754197.9235 441161.0446 557431.7321 219381.2851 293864.5131 608575.2388 297414.1898 258048.9579 275012.6863 1074174.244 1100495.929 1070060.425 Apigetrin 129724586.6 111429113.4 123459826.5 1354114.995 1000800.522 2200562.432 808238.6713 836679.3548 754928.9592 760736.5362 678800.5559 643667.8501 649828.8083 652123.6788 625475.4611 721034.3963 687745.8249 674995.2057 768667.5237 679642.0799 636037.5279 22457195.45 22646023.73 22464044.9 (2E,4E)-N-(2-methylpropyl)deca-2,4-dienamide 87930.49696 101990.2704 104532.0525 231091.0141 211599.0875 278502.3884 167715.9193 288983.4269 182577.8155 792554.9919 1414441.203 638412.2267 1680347.184 1153463.5 1468242.285 1380880.502 2469904.175 354098.2324 1695854.93 1431013.843 2172452.989 881063.9889 980073.0736 874717.4353 Phthalic acid 1231862.361 1283509.516 1577695.749 4625937.169 4483434.461 4066729.808 6090219.201 1577546.761 718524.0947 623479.8748 471306.7028 636650.9523 1706370.803 1459234.564 1646553.285 749443.0405 866876.0589 1481075.336 2281130.194 3594930.496 3654269.178 1965341.732 1779231.166 1947179.643 Epitestosterone 4400555.115 4453664.364 3901300.355 4317731.316 4253510.248 3940218.566 3118351.992 1325784.186 553037.4315 381670.2842 536252.5488 626222.0396 168002.8703 447338.3008 394611.2623 184524.3314 279077.7207 149407.0033 227419.805 324318.4982 184705.414 1365393.495 1296980.901 1360505.197 (3S)-3-Methyl-5-[(1S,8aR)-2,5,5,8a-tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]pentanoic acid 57679810.87 60539281.4 58799793.97 9063880.181 11305862.4 10788948.57 5532831.388 10168474.88 5660087.016 1455896.69 555874.6493 602266.7829 346187.2194 1268113.104 818099.6946 253712.6013 453080.7994 235960.3468 401406.756 865734.6205 466190.0344 13176371.47 13311790.13 13183387.83 LLK 47201799.9 53245180.92 56276333.95 811790.0555 1236742.888 812616.7098 457054.8576 594379.2136 532000.7957 438340.2489 411429.2721 577957.2853 328345.5018 325078.7438 357552.1131 547861.3451 618081.2883 694948.3767 3166992.788 2989229.621 1297838.125 9326842.982 10875535.85 9041139.119 Luteolin 209107124 185843539.4 187588012.8 6431165.502 925570.536 3268151.495 471471.5568 807117.2604 441388.0425 491561.8502 444297.475 558039.9553 336261.005 335523.9813 344007.8132 402956.9531 365679.1288 354515.3435 475492.4735 508070.2825 1180212.588 54588747.39 53994326.6 54578299.99 279627672.1 269125422.5 272447799 3657444.098 425716.8589 1472217.012 405426.9986 418623.0963 414125.1356 477285.8259 444690.4791 408500.2091 271062.9658 274946.5944 283008.6098 281475.6711 272678.829 252047.3606 275704.0511 276382.6479 1607278.702 39124930.29 40357651.16 39136372.38 5-[5-hydroxy-3-(hydroxymethyl)pentyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid 9175234.004 10184899.93 11487877.34 3424575.27 2313925.866 6608511.029 702448.0047 643919.0386 744540.1018 1841556.144 358679.992 556295.2271 6530435.554 11851546.57 15433447.96 186763.2878 480939.7651 589330.1868 2055335.275 1357447.043 1902420.382 7043566.046 5231542.951 7288733.231 Citreoviridin 8973269.995 6507825.156 7107948.464 673563.0163 409085.9772 672956.2099 436344.4263 496631.184 355897.0289 365642.1052 505454.6891 550308.7105 453994.215 284292.029 291775.0383 390233.942 681827.7101 1726609.3 2566912.039 2475670.381 1660037.424 1702919.654 1662630.826 1701941.13 Guanosine cyclic monophosphate 90342766.61 84486298.1 78791736.49 40950594.4 39297413.93 42246510.11 804178.2316 795104.6147 1110668.348 630755.9148 527084.5774 550175.5456 265772.4677 255503.0312 268132.8088 629918.8658 871138.9412 554618.6151 181858629 249176861.2 184173329.9 53542286.43 54976833.1 53631535.71 Tryptamine 95961924.93 95438253.42 111492362.6 769257.1411 3371108.8 1756805.301 1109493.954 1202710.309 1106578.75 572262.204 638259.2292 533954.4245 639653.2468 570863.1536 746658.994 2804063.687 3299906.665 1658761.034 1403120.687 643773.0905 498112.0948 24803033.81 22812061.49 24849967.24 Minaprine 26607166.2 27846168.28 26037414.56 13182244.34 11188876.37 15439547.01 1477035.208 1818696.747 2100454.35 510772.1993 450152.8758 526130.11 417173.3467 378063.9398 410933.165 416035.5903 438052.9051 419774.1632 411265.098 637844.0124 633138.7135 5196819.223 5365647.92 5197780.003 1306202.839 1504369.289 1265603.905 424877.6061 707130.6264 328689.2324 107891.0194 98509.08968 88118.9776 87538.3831 75116.6322 60073.31671 77488.222 61588.39226 50187.92538 77627.82208 60415.63556 56886.97385 125001.7445 111208.3641 98947.01907 348937.1224 408686.807 355575.4335 Benthiavalicarb-isopropyl 32134586.34 31947407.7 31716762.88 3901347.94 2989903.194 3878447.515 954536.5888 866445.1201 668885.1101 437770.2025 604503.6743 521037.1751 356256.0965 313374.0061 377738.3235 438939.2715 439593.7236 519564.7023 16019245.03 13992193.19 15373139.96 9191482.142 9293610.231 9191124.313 15708034.33 17075934.31 14688057.45 2310284.97 1732500.021 2125546.641 142530.9765 128229.7294 102403.287 192150.8953 244158.0886 208708.7851 196691.7889 140799.7176 163206.9997 205759.8271 156674.0898 152150.9045 8206802.812 6996426.273 5952639.823 4424860.658 5119360.389 4453209.407 N-(p-Coumaroyl) serotonin 97499279.69 98481041.62 109439783.3 780660.4069 854347.2491 850023.238 584024.8796 535220.1058 566018.288 529036.5722 507946.7852 504861.4172 451816.2872 485605.2105 477062.9871 573944.4896 489672.6485 496597.7373 530813.0153 476453.5129 469667.8258 20232774.63 20219084.07 20232666.91 Trigonelline 5282891.625 8469549.031 6044413.144 8857014.652 6393394.55 7524000.782 686043.1543 2293142.25 2320197.699 2325772.378 493307.6546 493881.1224 286455.1399 1289938.394 2644971.191 328503.4041 2181776.088 1792885.24 631141.5827 716783.6781 535294.309 2733190.176 2799837.494 2739477.114 NP-005821 4336978.341 5446439.709 3603357.289 14393293.28 10892018.35 14171806.8 2273806.843 2344607.177 2054681.233 590580.832 559412.7054 487885.1578 331082.4459 330598.9551 301513.0694 366931.0146 329872.8804 305568.09 345340.0068 326261.2669 301805.5711 3180178.038 2695617.82 3157724.866 742628.3497 814902.9617 1163007.195 100427.2417 498648.2744 120562.3604 103109.8231 99964.24801 95018.07936 771018.1685 144276.76 2886794.06 28064889.22 42054187.5 36651323.62 11779766.06 20076684.63 16438027.9 14808595.31 7677959.508 15647341.16 9730703.565 9676005.33 9730316.44 (1R,4aS,5R,8aS)-5-(5-hydroxy-3-methylpentyl)-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylic acid 11694644.73 11787169.79 10518469.86 23337343.28 27298377.68 25013181.48 6965505.825 9073465.301 5702783.357 472472.6903 898676.1882 486193.1933 394751.5305 1249524.013 399947.4532 392004.948 615864.9948 393212.1001 446479.2002 516170.7519 462471.2736 4769793.361 4451251.557 4765232.239 N-(9-oxodecyl)acetamide 1542178.741 1462814.611 1346093.788 21797473.57 34854696.5 30754251.94 23752891.57 17506103.21 25557724.57 609538.5866 545337.795 485460.9756 443958.6202 370132.8675 411196.7076 468041.2747 430583.3459 374795.9019 508624.9164 457061.8415 428338.0424 3308521.434 3147033.746 3296604.083 Cytidine 5'-monophosphate (hydrate) 27204731.83 17871418.38 13308576.49 11112391.59 9812953.928 9705866.02 962094.0369 442816.2329 922758.7737 604006.6337 509790.1767 483840.4656 721704.5549 622691.8704 662094.4539 729803.0807 642539.9671 661186.984 24992538.95 20642218.11 26008758.56 11184707.6 10627767.48 11142776.92 NP-001445 14480393.79 16791971.96 13599968.74 1520132.984 540540.755 389159.8433 187561.8102 160426.806 144126.706 415451.5536 379075.9682 483799.753 385579.3386 100985.32 320101.2138 325028.9449 308346.097 119207.1229 2937132.06 3286198.295 3621499.23 3407080.362 3475525.469 3413931.429 Didecyldimethylammonium 109500.1054 206691.086 113515.9753 267694.8041 269471.046 244173.0618 672616.1939 132594.8603 1669156.47 123224.1701 128107.3161 483395.4765 974441.0026 212985.3089 2312388.43 886983.1333 1629720.248 117235.2505 55631349.96 290417.3372 3344755.009 2990674.59 2870399.994 2990524.297 Glu-Val-Phe 328320335.5 297089857 259932107.1 10898077.19 3925417.693 5693213.127 316533.0256 312714.3914 430853.5006 395223.0516 428656.9137 480410.4456 1611192.194 588198.3166 810117.0921 4707211.162 3328296.22 4278629.499 65364527.61 50372834.31 41345963.23 50893312.59 58757322.98 51557382.48 N-Phenylcarbamoyl 3-amino-2-[4-(trifluoromethyl)piperidino]pyridine ethanolate 8052024.999 7812867.843 7611023.745 407794.0857 687999.7404 824113.5354 199644.2127 184607.0135 213315.9721 461042.2026 404225.4989 479579.22 441958.0965 597298.8697 497215.0171 462678.2114 489972.9066 469563.7709 525189.7464 451718.8982 475185.2773 3054811.293 2505682.249 3064618.528 Eicosapentaenoic acid methyl ester 10193559.83 13169512.74 11338030.66 5819498.192 5050416.416 4404030.28 570756.6922 501113.1492 173833.1779 325753.436 434868.4086 464394.2513 591652.2464 444609.0452 576617.8997 480574.9029 546623.1107 469484.3785 456589.5594 515604.7676 637825.5107 1992174.677 1983910.316 1992202.318 SLK 46867437.72 61878312.32 53766000.21 2199847.332 3222566.183 5579795.246 424713.1132 422207.0521 384953.7023 575068.3417 486375.3373 462230.8885 687302.8356 594212.1504 632632.903 711900.6172 613274.0633 631872.6805 14209706.93 16644406.74 14991329.65 10608717.68 11776706.83 10694627.92 2-(tert-butyl)-1,3-thiazolane-4-carboxylic acid 1457956.498 1360775.813 1303476.945 528424.2507 607290.1028 554605.3404 442982.6953 478749.4228 478528.1472 717687.2149 543206.8446 461250.3168 6452555.086 4300007.996 5661655.426 27307408.82 20611704.86 23905436.59 11375592.38 6861830.902 4800209.382 5414989.641 5098130.024 5402861.426 Desmethylclozapine 55122319.05 57742610.38 53767710.9 3434092.79 2631914.093 3673955.878 320743.7607 269428.9114 315969.6667 532004.9705 566552.1754 457438.8231 259470.3528 220039.8633 220067.0597 666459.081 627678.2008 689884.423 33416303.14 27931663.9 26443433.04 17061557.43 17033298.16 17062290.68 FPH 48489792.29 25950241.53 15746900.32 2420221.484 3436371.386 1981176.211 786939.664 1325211.098 1233620.697 539502.4919 531738.9263 453005.1806 543602.7091 474983.7941 582662.405 654478.8426 658871.8118 781463.2631 4844260.103 7352071.615 6207652.893 3801739.964 4566614.467 3730780.61 1,5-Isoquinolinediol 14001148.66 18698951.91 11090090.66 16712529.66 21329299.86 22683695.63 13176952.31 17034993.95 15359883.69 133491.8949 383571.9178 449425.2694 148771.8175 124575.7603 229347.6241 184351.5226 301314.5777 432581.3278 346096.7317 573704.8658 337124.4906 5432722 6097369.228 5386152.425 Dihydrokaempferol 36252407.9 33975933.14 37812954.66 914825.2042 1174729.394 1484687.56 611788.3671 593501.1264 577011.5514 489301.6571 487118.7499 446109.3117 451678.535 445663.9797 440577.5829 493442.9558 451637.7521 444592.8995 529051.5447 489396.0499 477822.9499 6272550.913 6388484.106 6274883.857 Apigenin 7- (3"-acetyl-6"-E-p-coumaroylglucoside) 745826.889 892947.0884 670195.5057 1211703.985 2847271.333 2254643.264 754392.8333 501723.9978 870687.0223 935507.1311 627636.9509 433133.3344 667610.6102 294455.1725 445096.8332 1249165.983 367613.2423 511127.902 698564.3959 822215.2211 489196.0786 711329.0498 713255.8794 711653.6534 Apigenin 157956079.1 145375049.1 148609616.5 512472.766 524386.0018 560677.9362 431852.5618 429218.7497 428219.231 455654.489 435663.7815 429399.5473 330585.9712 597822.4448 343526.8693 377549.2864 360503.4404 340454.3313 358324.3705 326038.9439 286825.6853 22817583.03 21775960.6 22806478.37 Bis(2-Ethylhexyl) Phthalate 103532.237 161738.8078 122955.1301 112001.8672 103363.0458 112238.519 170466.5494 184905.4754 220008.4529 257156.2667 379923.0186 427383.9655 962309.7974 3075384.898 902094.5441 1210739.35 2428783.832 1065934.39 1160977.972 360553.5503 365665.9393 566659.6158 699796.9539 550943.7364 79977.58979 77112.55995 74199.81129 64868.83535 63878.92074 70331.76406 114484.1649 76149.74051 99859.19773 170489.6014 280936.4159 434398.8922 789984.2609 2542965.517 862641.3396 803622.0895 1680907.481 666387.6662 704034.7433 225280.4027 404115.0646 294269.931 367927.6756 295816.3517 D-Panthenol 1399601.744 2036443.547 617262.0364 598777.5876 724664.4505 359541.9721 795500.2071 1098365.343 616199.8395 781708.7789 397576.9629 417374.7744 1298733.036 599141.2386 1610685.435 1712625.337 427299.551 552882.8954 38158847.36 414852.7046 780727.6172 3349323.807 3146925.435 3315672.756 4-OHE2-1-N3Ade 702664.9677 727617.8837 699561.1603 9706590.205 22075669.22 8504691.003 3317556.605 2006058.467 2971459.853 868827.0517 314497.0746 411263.9686 358490.2944 434522.1516 443421.5777 429782.8016 496563.7777 423306.5694 490019.1299 391850.6036 458241.8996 1134321.615 988138.6078 1135491.243 Cyclopiazonic-Acid 7127210.54 5751147.621 6960306.788 360396.9955 382208.3884 391472.984 368897.5518 392179.5705 386246.6748 578878.4679 644759.8068 409785.1275 597091.2069 1085468.756 1311547.61 2651433.549 1402910.296 1411925.192 2902501.281 987738.0697 1953034.825 1974238.793 2055881.916 1972473.454 Bifenazate 9791179.942 10669936.03 11360994.22 534077.7215 445843.4644 556046.0947 426073.309 334071.5297 430738.4082 354646.2398 397618.3289 399206.589 291102.132 325058.3925 384489.3942 409818.4797 462256.6029 379921.6088 2177446.543 1529951.013 1695164.003 1925265.367 1793668.214 1930553.184 Esculetin 21190518.4 27911206.57 25793565.98 1354141.72 1018543.23 1220078.238 2301207.573 1892483.919 1278516.933 3184304.125 681453.879 398238.4237 608465.3333 884163.8879 1079745.103 787800.5043 279182.8942 267869.0566 387482.7594 299344.7044 293934.0785 6284300.48 6592600.812 6313514.106 Desthiobiotin 19630307.65 19656407.68 20001269.81 5756912.027 4866879.861 5891649.036 2808786.814 1805103.173 1858093.544 315808.3313 470407.6167 397753.0706 279802.1087 260934.1381 284886.2435 353676.6064 537447.6675 775007.9556 3872514.702 4000752.54 4527053.05 5309045.96 4954565.685 5316273.786 12033055.5 11445395.49 10996518.79 2207964.971 1213364.164 1938991.565 91945.27336 91793.06931 91198.84727 98681.92414 124718.3375 144576.3189 106818.1904 111136.2739 83365.63598 117941.8685 103076.4168 120876.3864 2720498.578 2386005.207 2653942.662 3866141.962 3827789.294 3866695.971 Imazapic 165651804.6 167157686.1 162809501 3171073.535 2445494.947 4120589.025 420163.79 481316.1874 439778.3441 420203.4849 411788.1036 390392.2775 296612.3559 282122.5797 286541.2958 329617.9589 331244.6147 306530.7525 29304775.15 19927485.25 21448466.8 42493518.88 40857530.9 42502642.07 15761954.69 16111477.75 15048500.55 447922.4423 265864.4021 471246.8095 391556.5018 469536.0804 383203.6231 438828.5809 471100.0029 360506.1302 349061.4184 338648.4855 345792.6871 374799.3401 296266.128 269721.031 4159343.46 2759239.171 2614431.591 4639924.382 5148805.923 4638912.804 4-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)-2-(-D-glucopyranosyloxy)phenyl -D-glucopyranoside 11279436.69 21151174.2 23719892.59 2194320.799 973867.8846 2021136.252 451694.8061 503543.2528 455933.8229 383682.4979 381837.7405 384705.4654 3021929.18 1717155.212 2091487.476 3421296.18 1769318.692 2798408.452 3672660.585 498706.6134 473772.1094 2993282.802 2788984.38 2986042.155 Diphenylphosphine oxide 7027782.763 6350413.306 8129805.943 15713437.27 13440998.1 8825238.077 2559561.406 712988.3279 521077.0323 621260.8913 412331.075 376977.9368 1920372.26 1423799.428 1682596.164 606210.6948 618516.8004 565250.6256 8028397.889 10253076.82 11608073.91 4240001.42 4568432.241 4251321.773 Glycerophospho-N-palmitoyl ethanolamine 12512147.26 14037380.76 11076954.16 894071.2723 266274.4273 367460.1881 921991.9766 462120.3745 354474.3544 395402.2854 365324.1546 373975.6077 554274.0647 555405.0671 594504.9969 446888.8696 432111.3715 429799.8185 385990.1144 338584.3027 340270.7834 2160429.209 2329824.485 2166240.595 33651226.3 38449536.97 37575908.41 2890779.259 2032154.75 3377903.679 281545.0825 382567.6227 390591.3408 650080.6798 282589.0839 267287.7162 250404.1553 240982.5347 325855.4652 219501.6854 282542.0178 252784.303 1411668.291 537351.9776 845704.6232 6358604.601 6130413.114 6361700.609 Palasitrin 11010199.65 9164593.531 5323378.306 718376.517 664335.9444 494820.4202 1420620.472 1045774.979 551773.3561 456596.4232 473737.0349 370643.9045 474286.6579 378706.5445 347207.2524 532781.7494 483980.8019 410532.647 464250.6736 464931.2755 398595.158 1507541.77 1225822.346 1467317.221 N'-{6-[(5-chloro-3-pyridyl)oxy]-3-pyridyl}-N,N-dimethyliminoformamide 29650250.54 25431652.37 31019783.61 1591582.999 1676388.756 2488048.34 407193.7754 406914.6188 450905.8511 288426.079 279206.0871 368037.4869 211789.6142 204245.9752 260975.322 250817.0027 297507.3191 461473.3257 12886324.87 9759438.421 5690770.228 8448950.967 10876826.48 8303049.346 Tropatepine 108567273.9 110381725.3 103354745.7 20288216.17 15409761.88 19577096.41 305282.1814 297668.6996 255893.9742 283331.5897 293904.2059 361509.5867 254351.1565 216298.7213 227018.4469 462031.1317 639800.1809 273394.7802 33160570.76 23925722.89 16394107.36 30867123.24 30519277.96 30860420.86 73468781.06 76584759.72 70703494.62 8563966.467 6073720.549 8258408.794 168558.3962 162027.6777 164054.9766 216419.271 207095.6515 176278.8489 583319.2981 419189.3777 538661.6747 949117.5984 773688.9653 672245.4469 22203352.43 16725985.93 13122427.67 15550642.67 16070634.95 15550893.78 Shogaol 6518405.138 6652487.302 6298493.946 1970062.731 628277.6577 1813906.206 446552.2283 272255.273 1069176.968 236501.2755 242155.4911 360832.8375 201373.3021 219272.8155 476439.2199 191043.1394 350680.887 208711.6668 1296003.215 769536.593 1301345.587 2434272.884 1939094.418 2421909.464 Phthalic Acid, Bis-N-Pentyl Ester 23646283.12 13224662.46 22931670.56 6106990.729 4188761.721 4783218.869 1142114.324 1515769.714 1036829.437 561821.5479 665867.3085 354412.952 363795.2228 397994.7004 687600.5589 328043.8128 312682.0133 577019.5964 6300780.265 4395764.342 3606732.028 7310137.511 6315326.359 7225778.422 12259719.01 13985326.91 13817917.98 1560251.828 1651652.902 2286587.259 338701.6209 424350.5847 526509.1431 266208.1894 261510.5063 259378.1906 105373.22 228136.8581 197589.6644 154387.2681 203877.0865 332361.0574 1170486.933 1293695.705 1591023.737 2758681.803 3034246.29 2743640.597 Metconazole 594648.3174 640978.687 619444.5458 415336.583 307273.6087 404994.5083 215826.1148 217122.315 317620.7496 219085.5965 290341.8032 352652.0992 304097.4957 352644.4448 412836.6084 373647.7791 455823.0901 382464.2002 13745467.11 9364295.645 12516990.38 1236321.589 1402945.578 1233474.861 Isopropalin 143344699 146383034.9 128351109.7 6550183.633 4279815.411 6211919.983 366192.6276 368456.0123 396619.4913 414312.4693 369441.4656 348109.1521 642752.1611 483562.2667 499795.2428 654360.8028 598488.422 620766.6037 31985015.2 22774126.21 24237588.26 29028111.25 34199843.74 29271469.87 Hypoxanthine 29477983.27 26554627.05 28025307.74 3924890.6 3789828.121 3330198.407 174116.7339 182360.3442 139878.4783 172256.9375 374029.4093 336325.3346 180785.1024 128954.3977 153851.619 374062.0472 226164.4874 234126.5945 1567275.746 437010.338 1559148.129 7869687.855 7692033.397 7864210.508 Indoline 11907740.84 14519782.59 12787365.57 606711.4827 477557.8503 561763.9362 232521.7893 283353.2817 246676.5375 520507.7961 357095.5282 334521.3249 363074.1823 511040.9008 478255.9509 522162.5576 562997.643 414130.6149 5917054.172 4984731.786 3845608.349 3158466.394 3486988.88 3148118.041 4-(trifluoromethyl)nicotinic acid 338207629.3 328729730.8 342513641.6 368870.1018 366736.0507 935695.624 430396.1688 275892.1316 289371.081 300899.2686 299594.6068 331780.9204 344788.907 369355.9591 381931.2771 461916.7245 438077.1216 407017.7999 633620.1636 558150.9401 613378.2285 75643136.75 74134389.12 75655816.2 53703352.27 66178847.02 66107689.23 183468.0826 196424.4946 188368.7717 188789.6606 209952.9026 186657.1278 259422.2126 224569.916 234336.9002 232961.2699 190384.9842 237727.3551 264275.3044 248229.4564 281455.4176 217042.3791 277424.0469 248643.9645 12956362.51 12969454.61 12956060.99 Imazamox 65219220.64 64883801.41 53501426.61 1435390.114 1098447.829 928619.8667 678898.4807 1141229.674 1241436.89 648722.4598 348267.6248 321731.0707 314489.218 226488.6535 330786.049 265268.5224 204435.4464 252904.9608 29181789.26 19578107.21 22155517.71 19134622.19 18301255.67 19120820.77 29800100.57 31117015.8 31008290.76 461118.5836 388243.2779 414332.5789 609918.307 556799.1239 458264.6121 250307.4942 387916.5358 309666.7651 117287.6954 88544.46056 128634.323 115971.2957 98107.39678 105518.4379 12629460.98 8441474.415 7830365.607 7867310.469 7893770.526 7867376.514 5-Hydroxy-6",6"-dimethylpyrano [ 2",3":7,8 ] flavone 20990104.96 22403527.29 21971175.13 1684535.152 1510559.793 2440980.401 295887.2363 300270.9735 355583.4951 261179.7589 262568.0117 317069.9409 831072.782 828295.3773 940805.523 1763991.206 1429855.671 1591434.01 11285337.41 13852101.17 13849506.37 8006960.944 6975421.485 8055342.552 150610194.4 144491457.6 155855859.9 8211728.251 7094544.142 9227452.828 1111966.859 1170971.39 1138227.352 1105055.001 1052239.455 1165490.183 2659763.378 737807.7864 2295885.741 6007717.342 5129060.813 5042069.79 54762378.3 53813189.49 53026538.45 38035806.51 38622376.39 38040778.61 Glutamyltyrosine 214036607.4 207828753.3 206104424.5 8692382.723 6868223.993 8385625.293 202495.703 187941.7562 166248.1148 351715.6015 210500.003 295499.131 347344.4412 111534.5778 204246.1943 278027.3325 285662.2984 404358.5855 62683135.77 46273443.54 51496112.28 55883824.11 53368098.22 55860924.27 Roquefortine-C 1113284.523 1584440.489 1465837.036 555042.946 605592.457 912114.0862 289292.242 315945.8297 334259.9701 231035.0681 257734.2965 294765.1267 674043.7521 280589.3865 453269.3215 1367329.463 1591880.369 3714384.805 58811981.18 31496608.39 26144243.75 5293571.593 5476744.888 5270229.701 Ethyl oleate 4142457.665 4504501.893 5600664.101 192099.0936 190917.0372 193327.2488 181252.9736 180741.6398 430940.5199 185562.415 211749.7206 290199.3613 188315.8242 161971.9858 181849.8429 171984.0384 165303.5189 185123.0614 171589.2787 191639.6061 189879.5735 846900.1428 607817.6893 853589.8967 VLK 73793092.97 83464118.62 75243863.21 802326.8866 1069807.425 818092.7978 280814.1092 287944.9571 274111.3818 250386.0866 236414.6534 289237.4124 197714.2286 168748.9142 200970.5907 646132.1358 528232.6794 697392.6133 18709953.31 14283549.19 13646016.57 18856176.84 17468608.25 18871445.45 N1-(2-{2-[2-(acetylamino)phenoxy]ethoxy}phenyl)acetamide 109001050.7 104126460.7 103309958.1 5760279.678 3948045.225 5679381.556 249529.0295 248556.7411 251763.9038 283239.7466 331346.556 287958.3994 323775.8766 339680.0046 345882.2667 432732.6013 422815.925 667326.6105 33659173.06 30000601.43 26898293.26 26697994.27 26510820.9 26695990.71 Castillene A 26318679.47 27424512.9 31755577.59 439217.7355 1287216.33 1816425.796 298856.4276 314562.6865 375916.9664 203817.3319 221076.8694 268014.0481 147629.8203 162977.222 209318.3827 254501.0965 213496.42 289397.4787 7557945.07 6204475.289 3770378.001 5952497.239 6153700.251 5925428.132 3,14-dihydro-15-keto-tetranor Prostaglandin E2 350752.111 325144.0039 298857.353 1512875.144 2370646.795 740478.8705 935742.9116 836824.1472 479927.7146 321850.3009 328591.7697 262303.3065 540420.7351 976095.1577 1230140.012 178958.9454 167141.0361 180357.9613 3988440.005 4373087.753 5797468.513 940473.2335 1052350.844 941667.6497 Leu-Gly-Gly 105257369.3 111217861.5 104809707.2 7932875.306 6529427.538 14536593.03 454259.0617 386067.7316 394097.8788 295064.2692 255830.486 256545.4803 289462.3425 359406.36 266794.036 1948402.61 584476.2344 608185.1384 33243543.92 20669015.47 43438484.07 27726703.44 28146289.93 27760769.35 32704388.7 32809516.88 34138998.46 1271990.184 821671.9353 1254104.912 79311.65037 93037.78553 73954.74243 68324.39013 60810.65336 56660.21112 99372.83906 104240.6755 97397.02322 206893.6964 326101.826 140405.1559 10863230.84 8428784.835 8088047.649 9913633.543 9776334.793 9912743.193 Lasalocid 10337184.53 8126260.833 6735529.706 12275343.68 7925108.093 12864362.85 224547.8315 244169.7395 254592.7818 232971.5277 229534.3837 252387.1911 217811.3036 209233.3117 240680.5856 210912.2025 221356.7126 229904.138 233208.6529 256163.5787 264545.1915 1616805.212 1512306.465 1624730.403 Azithromycin 3443600.358 4564662.362 2442833.488 939261.2899 596900.353 712468.1567 281242.163 295357.8401 552364.8676 201467.5053 235587.9693 249351.5957 187421.2842 330827.7378 159256.4122 185586.3683 170956.8769 203678.3605 198192.1571 189533.4376 190491.1285 474171.1224 647593.3586 492405.8227 DLK 98999576 95480037.74 92278048.98 6846468.632 4833795.535 5189117.329 539152.9625 425853.5217 404972.913 314269.7324 252359.3251 245490.7199 241690.0845 182750.9101 187043.0883 466777.8626 315344.7856 235299.5162 9628102.428 9780374.741 10221532.76 15500947.56 17994028.6 15880332.87 Anabasine 1343593.889 1297200.037 1113570.965 829620.6375 910119.5738 1487855.431 3970191.192 5030408.312 3018327.993 45894177.47 6012295.385 241762.5264 6882672.794 5358784.656 6243743.004 8039099.307 5472505.784 5207898.27 2408079.031 1182370.393 602647.9848 4372059.229 4884827.488 4421447.231 Cloquintocet-mexyl 26889192.08 24842139.13 20796090.66 391752.0402 453406.7808 426739.8345 291596.9139 305943.5588 257662.4214 240963.3891 246986.4658 230536.3006 198566.2235 193788.6496 202259.9467 282343.1274 267233.6669 247995.2552 6433184.098 4511369.126 4025486.913 4846233.673 5227345.674 4860658.823 Physostigmine 13893756.7 18470895.24 14079680.35 513246.2799 442534.3522 425203.3411 265069.7064 270209.2069 209842.9804 245031.2011 245853.0259 223459.8525 235206.695 180315.7507 185002.4653 258890.6429 224605.4215 219669.247 3903361.315 2484307.008 3150046.206 3810439.453 3527351.843 3796779.813 Mescaline 13484351.9 11490605.5 9434605.738 250188.5452 205797.4535 267428.1238 220996.4782 290048.6257 183181.4253 227159.4436 205184.5826 204629.5107 169622.9643 202256.403 275342.5197 198788.4665 172174.7037 229270.397 2801412.991 2044129.741 2173569.679 2576802.486 2739117.941 2550553.508 Verrucarol 1198165.822 2127246.294 1718340.57 746964.8638 869686.1669 502004.3065 322765.2702 123442.73 177997.6558 199597.0397 152483.0433 190906.1086 121288.4008 163238.8479 88631.21712 108727.4866 101671.5429 116722.7851 140580.9185 168586.0552 131108.4192 456682.6782 466792.8118 457500.6232 715887.0191 299318.009 979476.3188 1424260.923 1421726.468 1637158.499 83507.44049 97849.3597 103395.6201 58709.53082 61732.33581 65419.21767 55394.0344 57345.28996 62008.26484 63669.07114 63297.1181 68236.81887 207571.1992 207472.9506 224292.2976 160403.4529 114541.5081 163552.0935 Pramipexole 14028407.08 12843444.09 12244436.77 399220.099 514975.6562 616970.3469 158490.6444 207145.5391 186831.3666 193269.8588 211564.9563 188929.1156 197725.5759 279033.9531 291190.65 1020648.691 556130.6977 1231104.585 9696509.571 4638916.171 5257740.479 5372718.081 4621756.076 5507993.031 TLK 20080265.34 22182456.14 24640121.46 1148451.347 1126257.465 1997907.638 166890.2317 172380.8489 207593.9856 163633.4032 187887.6669 187649.968 205796.6857 166979.1346 203323.1972 218240.1788 232250.2816 267267.6853 11045020.06 11051104.2 14123833.82 6513563.067 5353880.976 6642876.043 Amoritin 2013523.947 1899092.995 1978357.214 6932544.146 6310728.091 8742145.311 437518.2944 510482.7426 368174.0304 176794.0438 184208.341 183535.6383 194568.3448 155217.8588 191090.708 198790.1529 180145.7726 195076.8157 203916.2509 234839.0506 243625.7931 823408.9254 771652.9356 822377.1483 18076778.92 19125041.55 19365906.79 61134187.25 59614888.23 82974722.91 4700542.437 4293376.134 3546325.581 1054320.783 2047905.38 1073891.436 578282.4783 236291.6458 414239.2498 715814.3814 577618.1873 1037086.98 198150.2681 191357.133 211711.9395 7579922.447 7579167.818 7579932.807 10-Nitrolinoleate 1791240.07 1665302.357 1687801.735 4325731.824 3099698.27 3684706.734 133948.1316 124008.121 213830.9703 124603.2315 310321.486 178725.4309 138571.5817 117369.895 468853.8081 152646.718 119395.1879 184911.0696 701746.7008 788021.9504 1499481.423 434833.5169 484734.1476 427389.108 NLK 14457630.11 16138047.87 8344785.231 2341149.379 2503157.184 3611204.612 184410.7999 204238.5627 251257.7931 145406.6728 171117.9622 177723.1191 128315.4874 122061.282 150976.3693 157163.9862 166280.9636 204402.3907 7282412.377 10549500.74 11146845.7 2976151.235 2510637.245 3060138.414 1-[(2R,4S,5R)-5-(3-Cyclohexyl-1-methyl-1H-pyrazol-5-yl)-1-azabicyclo[2.2.2]oct-2-yl]-N-(4-methoxybenzyl)methanamine 17605403.76 17410496.11 16748411.69 524216.437 296453.6781 537949.6418 328272.2024 209836.6607 164495.1724 178752.148 180784.5206 177281.8841 223113.6761 206627.1898 238500.4832 197705.8534 188337.6121 193028.6258 694138.3276 763813.0787 1157402.905 2522442.721 2466132.752 2521398.522 6-Gingerol 5401949.733 6379583.248 5948813.265 472289.7648 411938.3879 414788.5869 184590.0184 164515.0673 159388.4809 182803.1946 198055.6174 175028.1561 156732.7208 115648.8015 136659.1126 155318.2871 111029.0391 128178.3416 1027557.793 932478.6062 1029321.645 1219526.553 1319018.403 1225337.448 Lacidipine 124292.9193 123538.821 108205.7448 157393.4104 154337.8081 143414.7605 137471.9536 125405.3477 125768.1878 171752.0959 168201.9775 168426.6185 790991.8444 411151.7303 359147.0892 1264757.443 143333.6055 2764517.206 941109.2793 8808079.736 918293.0582 900537.8991 818046.7575 895393.6112 73163.32964 78037.85517 75625.83872 80348.86686 79553.25652 76437.15149 85151.45714 82025.03183 94033.35418 93033.13948 89315.46273 81786.11335 1564312.73 1123996.055 401495.1507 2085370.807 78589.34439 4821884.895 1252396.975 18313680.35 2082560.5 1576784.729 1492779.676 1576266.129 Aldicarb-sulfoxide 90463297.96 91462412.03 72159599.94 1468302.723 496868.5795 648049.6 378501.4345 288581.4735 292384.3032 221158.2143 176507.5223 166853.2615 293434.1168 131269.2282 125213.2997 1914434.403 1517737.383 1627595.604 83920049.18 92392576.91 81742227.81 30137047.39 33832873.17 30648482.42 75709406.66 76780251.99 72602394.32 528491.2432 220975.9002 602715.3171 109408.8118 104802.7781 113893.5399 134094.957 104975.7606 112375.7424 117919.3571 95927.03682 97707.75242 136983.4445 130791.2604 126999.7397 19281565.55 15194766 15655491.49 15715956.01 16346470.6 15734342.87 Bractein 3242744.972 3714650.933 1221271.574 25713759.18 48204301.27 34065019.24 56686624.27 69881140.85 41159199.08 182098.7747 185838.4 166336.8018 220764.6061 187057.3483 216045.686 275919.2914 239194.5173 261630.2971 334541.839 290567.374 293822.7873 10019395.72 9231915.458 10015111.05 3333555.727 4018090.696 1999346.052 30120207.09 52369761.8 37183011.14 56434267.92 56066114.16 39278125.7 145520.0138 66235.21545 99389.59811 77901.06517 73662.55571 76553.53622 94170.53763 85816.93403 96347.15613 97541.19415 102586.6554 93742.49996 10344673.11 10494747.26 10346731.29 Fentrazamide 22706371.26 23520093.28 21231211.37 2061998.438 1790711.105 2119835.702 184880.5312 178358.7025 180189.4985 186815.4284 184108.6242 166249.9597 221286.2612 157627.9233 171003.7411 231180.1623 218546.4579 221730.9706 10094528.78 6364528.541 8754338.254 6121008.939 5854867.696 6115188.68 17143650.87 16405472.16 15508856.49 953953.3113 737292.5749 918722.9035 81954.05825 78182.18233 70814.89261 78971.23753 75833.06438 75972.17066 110855.0972 74035.98949 81655.16458 114353.5301 111601.7571 100249.7548 4905566.769 3730537.367 3883716.13 2912576.195 3066389.749 2916994.753 Tyr-Tyr 59046175.67 59081504.83 58532296.45 3056217.624 2753653.46 3437652.249 250869.6751 207937.208 222773.731 193099.067 144979.4327 166000.2905 154709.2719 132391.2788 146674.2257 198377.3945 206198.4045 201026.1539 31128840.55 22955175.3 24248515.9 18899901.83 17971800.46 18911374.14 17327669.97 16427020.96 15667484.75 1202647.319 1039041.828 1172619.041 70155.02484 68101.82155 63066.95848 131388.3676 104116.6378 59112.55372 61693.89581 54565.18813 58687.4053 81632.19174 72423.76517 77770.46033 9764619.474 7597697.198 6843614.577 6255314.95 5974055.337 6248516.472 Testosterone Cypionate 300867.7688 301787.4939 270892.7128 280382.3654 297273.172 269767.0418 223149.1529 231603.1833 218694.542 223690.7993 222761.7274 164778.2417 133762.9593 128165.6569 123337.8473 129776.7513 127460.1645 124362.4247 6224244.617 3696394.188 16903176.67 1395293.99 1348276.918 1393665.606 IPK 30419884.42 28982908.03 21128085.12 284367.0233 269479.2553 281144.5521 262368.8494 248538.273 246610.1609 190243.0022 171099.3935 160474.5105 174232.72 140951.7231 164730.117 208769.8981 183559.593 189148.5948 27105824.69 26430084.31 18823960.55 7420457.195 7203276.492 7413624.673 2'-Hydroxyfurano [ 2",3":4',3' ] chalcone 72615091.94 73300067.92 65242867.56 2345579.438 1165595.803 1797558.804 179549.6938 165543.5694 149828.5003 182815.893 155431.8219 157457.1008 207590.7322 147731.7368 150038.4058 197487.1477 183036.125 180952.1737 26649029.41 22610778.74 21748951.16 18718010.71 18858806.83 18723691.97 15305846.23 14852883.03 13861514.68 236638.3867 137043.6811 279191.1953 79531.8215 72156.49642 68835.32037 72873.43032 64265.69066 64891.79995 82187.0373 64837.82493 66507.95353 95338.16815 87573.19391 89396.30165 4967946.189 3433419.274 3579979.84 3114863.958 3088288.919 3114108.674 Isocarbamid 22757005.97 21890147.26 23688389.74 1126277.264 1039940.772 1341934.56 155910.6253 141984.5301 146774.0754 163610.8126 150786.8132 156819.8489 147474.2629 132992.6858 142024.3869 174860.2155 147959.0311 156302.1182 6735167.881 5024798.601 8169963.868 5322819.294 5694293.732 5338040.517 Fluoxetine 17359666.38 14180332.88 14415034.78 835125.9163 837196.665 1178024.007 322435.8721 279580.0125 422419.6637 185110.9217 169149.0793 153336.0534 182956.9641 172219.5832 180234.2868 235524.6078 208840.8116 219767.833 6087889.204 5675284.455 6241404.252 4456024.225 4638866.171 4456954.006 25227589.54 29732740.37 25113505.32 2215273.047 1766304.392 2209170.136 110907.4703 107549.3391 110139.888 112856.418 120267.3621 118496.8947 92821.41439 91739.80336 93179.07888 107707.5664 104628.0717 93658.8478 13567407.42 11380522.41 12872905.9 8914398.905 8681836.068 8916641.469 (3R,4S)-4-[2-(Cyclopropylamino)-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]-1-piperidinecarboxamide 3556601.525 3895514.945 3910994.889 286144.4358 230379.8218 217182.0013 201189.2836 257460.0152 202620.3868 136931.3642 149831.8701 152455.7718 107207.5795 118761.5167 141221.9184 127515.2448 122878.8428 212266.8191 2671149.502 842643.168 789490.2379 576847.0194 682603.0007 567670.8285 Levorphanol 246916.2016 251194.0124 226130.1409 209466.4874 201571.7854 202457.0761 138877.9659 120148.9313 112381.2767 122490.1011 114952.7995 151123.515 95738.93548 74690.54422 122743.7061 2107105.916 83669.49406 91053.33713 6439923.128 3394681.712 212514.5585 598520.2378 573417.8633 596968.5364 Vardenafil 46859562.32 53296062.94 44218813.59 243714.7328 224851.6832 217514.2911 223824.6386 196932.4451 179970.9876 171892.4857 162192.4952 149161.1176 150275.7334 109910.7452 202188.1293 292756.7397 153659.1411 174977.7623 1822851.253 319848.5802 932818.1273 11463664.39 11709763.85 11479249.57 Ovalitenin A 118406111.6 120238092.6 105301358.5 4694484.176 2587074.888 3884284.534 172798.7029 162573.733 173892.7135 175675.4104 160182.7311 143775.1965 223688.3978 147212.9112 157421.2035 232838.0962 209621.0291 190356.2485 74131071.18 48942486.1 56515128.15 33034700.53 34089715.15 33086543.95 55418076.69 56773013.93 49843378.51 910220.606 338028.8685 1041770.539 130808.9876 114113.5935 112685.3227 116418.4524 112240.5179 108917.1774 125577.3831 107289.2616 111481.3919 198270.2123 182823.7939 141250.3084 11972784.17 8483840.196 8276515.904 7165548.84 7614498.873 7192899.508 Ponganone V 242219.1345 262684.6195 211848.4052 201474.7309 201529.8254 202734.0062 141642.2193 151729.7199 156472.025 144336.8071 138620.7565 134058.0031 3636128.757 1047477.195 1824997.499 7260694.497 10864168.54 7751172.563 5672887.217 1041224.613 3535900.428 2050844.926 2187162.446 2052450.692 GLK 78006373.28 73845264.13 67342958.68 787381.5201 622789.8243 1013428.782 155886.9647 147768.1501 141640.9492 153959.0185 148281.075 131777.5269 166292.4262 126652.4349 134729.3328 364385.3398 245190.4023 483579.3969 51328183.43 41522280.59 41499513.49 21154603.04 21505417.87 21169310.04 ALK 30913582.9 31151985.94 24774059.98 1414566.871 1245044.622 1940851.567 173806.6436 139580.9708 125773.5652 175074.9745 136741.5577 131229.8226 196733.2151 242004.581 318401.6224 356912.693 934846.7623 365220.0196 3700307.309 4009130.154 548878.4008 6480782.693 5508167.235 6372654.42 ELK 37043314.72 36904303.5 36606396.77 2864686.134 2766411.144 3641988.434 150762.1023 165900.3112 171713.5277 137812.0757 136172.1557 128517.7605 138447.9108 118355.0817 131983.8019 268109.0194 161501.4171 170950.0111 12633976.68 10960820.21 11023896.48 8545691.346 10123801.62 8565580.205 Gly-Tyr-Ala 15495603.32 15393933.56 14947753.27 956080.7058 554999.6676 618689.9945 207435.4435 187737.8323 160688.2885 137943.4998 140122.6604 127066.3102 140048.8224 109422.1281 112995.9524 159345.2777 147067.9562 151495.5751 6816510.127 5166859.889 5355559.842 4211383.765 4392241.159 4214434.148 Oleanolic acid 6263431.529 6413205.469 6188144.939 137922.7513 142075.9817 134984.6635 138661.2694 137586.6517 137162.7396 164678.8624 127481.132 125635.4033 107637.0355 100618.3401 133237.7726 124347.6104 91565.91189 126193.5591 157503.6986 149616.2719 165433.7922 753706.0651 670864.928 750154.9079 25460915.8 25295987.72 28720674.63 99102.82853 176594.5305 109758.104 94028.3809 95802.60635 104842.2782 942778.5635 555960.5746 1772586.466 4339961.159 5441206.516 5405118.439 4120643.192 7316620.305 2488732.278 8837383.497 4888544.096 9756910.114 7954289.183 8102385.664 7949115.805 Noroxymorphone 98673.51936 43318.60327 89248.97355 554846.482 193214.5226 448013.8894 265762.8564 329647.9754 371557.7747 87047.93752 289093.0252 123859.6058 58674.27963 121010.4648 98474.57327 53791.64701 72086.32214 47796.31955 127089.4037 55924.86489 88336.54518 237040.3475 284184.7633 233283.5402 Sarsasapogenin 631809.0784 631465.6317 838510.1359 137598.8673 140998.6542 124406.149 118001.9051 118727.4383 112513.5039 119335.7286 128270.2156 123023.6984 114886.1 263491.2361 115476.6492 103888.7805 98438.48269 103095.3636 4662256.606 2486555.786 13613915.1 1092392.536 985081.7752 1089435.591 L-beta-homolysine-2HCl 5666109.275 6608132.177 6286760.026 255892.6143 126855.8656 169546.3274 122918.5753 122532.6606 112759.0805 110451.3497 120611.3422 122753.5305 876276.0182 416378.7141 823689.8625 1914739.161 1642344.978 1907250.985 34619261.65 31975480.45 25248078.88 6529807.857 6390772.581 6537270.338 Enalaprilat 6875884.397 7606124.195 6663569.243 2523073.112 1489154.311 1732385.672 148246.8564 145768.1945 134373.9703 121243.3469 123207.8923 116071.7367 99247.27744 84349.41627 91903.34149 99089.60114 93678.00289 103332.7638 1726465.743 1144793.066 1572281.506 1706705.966 1718280.889 1706902.93 Bisoprolol 6089852.309 5710612.444 6034070.664 106859.0134 112477.1275 122077.0284 89186.26088 81186.55146 92068.75243 111960.598 132154.4914 114852.4566 102494.6745 73582.0177 90468.49622 95569.19893 91735.27157 97574.24139 426426.0969 740474.5903 495923.9293 835835.921 831731.9369 835846.3582 ILK 23924066.95 25469516.83 18399938.7 192399.7841 179031.8043 181537.5529 176928.1215 164013.6078 158836.9822 131183.9328 124734.3222 105577.9017 116616.1358 88271.82318 88939.6777 130568.6097 115012.0553 112257.4659 8555738.391 5685003.897 5663345.917 6482169.98 7451184.318 6535088.115 Spironolactone 25118419.14 20701005.81 26308622.7 180648.1661 161939.1788 170338.0457 236370.2141 157054.765 115000.4978 100860.8457 158701.3511 99435.04523 100663.7178 89456.43493 89582.52534 131527.6049 106060.604 102772.9399 1183730.565 1642186.964 1506885.571 5315647.999 4794559.755 5301124.208 18819279.32 18814802.11 20212610.21 51801.29183 47942.68772 143400.6619 90493.31129 133361.5951 141706.3609 61874.35901 127109.5522 47713.32822 53285.99167 52620.03071 61033.10567 63607.09043 63458.78414 62931.81821 1083709.187 1202702.078 943524.9014 4396566.383 4243453.784 4397194.671 Isopyrazam 102117432.1 101429528.3 20905684.59 5558631.046 990634.6649 2332335.179 212997.138 152796.3617 136427.5834 87260.23838 115106.6479 99201.53684 92500.64997 88798.87141 95752.46226 118140.4462 102101.613 157889.6758 7383719.898 10020819.52 4305989.899 21631186.76 25363976.55 21435572.51 16728979.65 16555217.43 14439056 229562.3718 166041.2862 203869.7262 398068.4852 288526.2897 215693.7289 149350.3651 243037.2795 223037.1793 100325.8944 57673.78439 84345.05241 69419.74777 84491.18581 82278.75051 601902.762 394912.4458 254178.4642 3080929.664 3375271.209 3075822.972 SR144190 238282.4611 266012.411 214643.9812 3264449.012 3712247.494 2837791.715 2402507.6 3136098.074 2130488.102 88238.01882 143039.1478 91565.40579 81265.91729 67031.93089 64060.52577 91041.88187 81243.77933 89490.16547 87247.27209 94433.30091 120827.3753 346839.9541 391184.0898 350885.6991 N6-Me-Adenosine 23383250.41 12458551.45 2240183.871 1322136.444 15668699.08 18340639.66 57274.73351 56978.99965 60354.033 50363.59401 50918.80151 62332.6259 50311.5875 41373.2044 45329.70414 57261.21667 56376.69563 60669.55714 1546313.954 97360.54048 2372740.85 8224886.759 7393850.23 8262408.389 ADENOSINE 2',3'-CYCLIC PHOSPHATE 21880134.13 17264952.34 15804224.15 17054893.37 15707997.3 16596878.47 583174.6197 451725.9028 844115.9557 549302.0392 553504.84 487281.336 1290514.571 1119941.664 1128570.067 1801551.047 1584944.742 1303131.266 24421170.76 32685309.59 23039627.1 8514344.727 10032285.66 8611051.381 (+/-)12(13)-DiHOME 6722180.261 7259251.001 7811814.735 1417154.718 1348534.724 1544416.974 350335.8585 366585.3638 336503.6108 232239.7733 135082.2381 695360.4363 388535.7952 225228.9671 359303.0775 129951.3737 226402.2159 352788.3208 2537720.012 1464422.148 1663735.789 1922445.623 1858100.654 1923899.531 (+/-)13-HODE 566076744 555992640.7 584022940.5 1038815550 695097397.9 775385026 29208370.74 24612032.36 20760978 11680344.21 10874257.91 13940914.13 5470598.614 4962264.179 5078398.703 4083823.98 4550834.727 5129990.935 57915904.55 65238874.02 105586631 170954343.1 178592929.3 170997236.8 (+/-)19(20)-DiHDPA 165171.0249 162809.7891 170206.2201 144806.2473 264816.8028 152388.6572 76308.93584 75906.01971 75054.74414 76941.14038 95237.09425 4986680.681 15632838.72 17618674.36 15934768.94 15566358.5 38452479.32 18660874.43 12441955.82 4249938.54 7018028.184 6543225.146 6415101.754 6548174.822 (+/-)9-HpODE 369264640.8 354689986.4 376276701.7 356072890.1 340783260.5 366304497.2 18120194.7 16981445.43 15542089.45 7281237.668 7419941.732 7781007.327 3612787.213 2531719.352 2354707.345 1556671.155 1460804.349 1825933.698 23893615.8 22141421.22 16276554.38 88088717.66 90826597.75 88083218.86 (-)-Camphanic acid 426898.3163 412570.0325 332887.3672 848985.1578 522992.9889 1141793.65 1189066.28 1076517.281 1380959.494 541088.9072 487848.2532 1057604.009 538327.6798 250617.3888 807313.6407 1592515.771 1158209.622 1737640.661 2753078.778 5323094.809 4141965.24 1704440.031 1198947.972 1697405.257 (-)-Epigallocatechin 3-gallate 442400.8696 389684.2952 330675.3498 182701.3497 171287.3532 132044.5367 261296.8024 231230.808 182666.6553 2564616.517 2668220.338 1900550.796 2387670.396 2198922.325 1944561.912 1715079.166 1264694.181 1382264.306 925966.7355 1106757.638 821369.0612 978738.0058 1122393.591 996119.8767 (15Z)-9,12,13-Trihydroxy-15-octadecenoic acid 248051061.9 229924987.1 242713245.5 94572987.99 67695455.13 79038739.81 15483402.74 11697531.23 12075716.71 10110320.12 12351143.67 13094492.28 9310215.07 9406965.677 9194234.36 3387968.127 4150833.94 4700247.288 63789096.61 51208963.37 86431475.57 79207470.65 81394060.64 79232102.69 (1R,9R)-N-(3-Fluorophenyl)-5-(2-naphthyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide 1112286.692 694728.0664 1043601.331 133507.7498 86768.56757 126564.4624 70779.70749 71152.49701 72108.6072 67115.49149 78896.15473 74261.18508 61052.40697 64986.40955 73190.90968 77432.90027 80120.80177 95157.32633 5254737.091 7465273.163 9282409.447 1634042.615 1405696.264 1661430.792 (1S,4R,6S)-1,3,3-Trimethyl-2-oxabicyclo[2.2.2]oct-6-yl hexopyranoside 46804002.38 46556065.6 44287529.62 26524044.86 39076476.4 35169778.55 8105323.806 7751300.25 8284339.209 1101588.496 2369021.453 1620044.606 600776.9793 308392.1161 451245.034 1014864.504 442851.2068 468355.6844 2215664.698 4574032.068 3267444.595 10742800.77 9832675.627 10698530.04 (1)-1,5-Anhydro-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]-D-galactitol 104457562.2 90925611.49 26038563.2 43534208.23 57546792 36637330.95 67078722.84 75828426.31 42064573.04 150056101.5 151016550.7 101350704.6 41992762.16 53855801.43 29616925.24 47939365.28 37129021.16 32572822.88 56416968.22 59301072.9 47745784.63 65160838.15 64780981.33 65129072.35 (2-aminoethoxy)[2-hydroxy-3-(octadecanoyloxy)propoxy]phosphinic acid 54516173.75 56251590.8 57361757.46 13145791.01 11546881.17 17022345.72 10187567.51 8716453.548 7981454.641 10336997.8 9008365.543 12052015.99 6806314.721 6696693.993 6494101.351 5693763.425 7428969.646 6665561.73 12714607.03 4823131.516 8039798.261 15945806.17 16381018.48 15939024.27 (2E,6E,10E)-14-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid 3547932624 3615826561 3421306315 496528320 385982199.5 505457065 230598770.4 206517959.5 249790005.6 122765535.5 110896561.8 99461543.25 76976527.06 45762822.18 75943922.48 61644734.05 70085183.83 67388013.06 252648365 471190431.8 391604435.2 615273825.4 630497554.1 615421338.9 (2R,3R)-2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one 17273670.08 16436382.22 15910134.48 379322.7179 379940.523 346479.4191 274918.1274 283653.0416 247459.4115 223368.8316 195881.411 160000.4308 163433.3502 143647.7912 138038.3835 191551.9606 168865.7746 149699.7513 220087.5703 238856.8591 217152.6718 1477279.528 1354534.365 1467125.499 (2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one 233179461.9 270992711.7 284020917.7 522309.6844 917019.1987 1364619.956 213649.7893 258842.2512 441148.3429 258684.4158 180719.0891 2670414.734 189551.0324 191044.7028 196151.741 246886.791 236743.0553 209874.953 248534.6267 243061.17 227082.5754 38737847.18 38526067.68 38738133.31 (E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid 23558775.66 20225358.95 6164797.153 29949741.49 24466460.25 22304272.61 505054442.2 485424895.1 548396510.8 1223395468 1106408833 1094117010 1358972543 1264515852 1281136394 985285069.4 1000095530 962425552.4 1141053891 954308155.5 654534279.8 622020453.9 724696303.1 624293955.6 (R)-2-hydroxystearic acid 17186531.28 19327857.81 20188956.74 3776751.773 3160501.473 4936649.695 2621968.541 2506266.609 3284894.54 2984008.441 3147795.239 3718722.276 5433946.77 5431588.439 6831638.399 5005307.624 5328297.663 6229828.875 9293552.16 4999683.689 4432687.305 7019838.038 7502365.738 6986483.963 (R)-3-Hydroxy myristic acid 157572.9216 194101.115 177665.1402 211896.9488 226120.8868 209062.4349 528421.869 361728.9982 602398.206 3175624.514 5266950.072 4781770.308 2073486.008 1332580.866 1854632.163 1126002.32 1845138.317 1455674.026 939828.2975 1809141.368 2208562.807 1554335.651 1779459.356 1538013.172 (Z)-2-octylpent-2-enedioic acid 24693877.69 79920.0975 12930163.1 192380.7611 37180351.06 35260651.15 14525381.29 21790564.52 93653.65448 40710518.29 151435.2947 148344.9466 26836459.9 18099748.83 14069492.98 16815721.85 120909.2293 15448475.65 12354614.07 30681085.5 30242085.63 18538801.83 18546530.11 18538550.05 (Z)-3-(4-hydroxyphenyl)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide 242005235 236354133.1 247517384.8 413382.3849 502494.829 464371.4652 392168.105 424992.9474 440781.8024 383084.7635 386315.1774 605443.8925 309197.0106 347658.2134 313446.0965 336699.4389 330176.6695 301062.6276 296056.1775 217589.7175 225691.834 31384554.37 33351235.7 31410362 (+/-)-Abscisic acid 3938750.946 3752162.992 4180006.702 3804969.084 3157840.262 3265792.987 6376313.153 5722402.513 5941402.545 6405622.762 6734859.691 6544885.415 4776371.946 5166135.031 4706151.681 28736265.58 27577063.06 32532643.15 19425268.13 19123294.44 21736918.01 10285842.83 11002779.29 10295738.17 1"'-Hydroxy-2"',3"'-Epoxylupinifolin 3550155.904 5312806.196 4645571.576 18881099.44 18778382.04 16776324.49 13381809.96 15514126.23 16631342.89 11855708.35 15255121.57 7865256.75 3243250.954 7377551.506 3131412.007 3160823.318 2852643.629 2477222.642 1475484.314 326550.5928 408742.454 8796468.288 9040657.596 8806125.132 1,2,3-cyclopropanetricarboxylic acid 314994917.9 201432744.6 295806011.5 237547777.4 189605414.3 218660063.5 128604735.7 115327692.6 98296235.47 169260900.5 152505930.8 166226281.1 118600192.7 100107473.5 114936031.4 149358373.7 121261190.1 115973134.7 217823196.3 276805920.7 397286166.4 194100534.7 199102392.2 194139031.7 1,4-Cyclohexanedicarboxylic acid 16628711.29 12356152.35 16888843.87 17950197.11 18153513.67 25468929.07 48703216.88 59121426.14 65574000.11 22040630.29 31522238.67 20875030.58 5393796.185 5289342.807 4995718.496 2665237.364 3919969.638 3325521.196 10526169.11 9508494.249 7605371.582 18455533.94 18564658.69 18454873.91 1-(4-hydroxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one 1439808.139 1613844.765 1515364.543 4297085.94 3283722.212 2919702.805 1908515.632 1978165.044 1405005.426 2314483.53 1216378.456 924206.4626 835443.334 1425392.077 1289211.041 1093899.294 620912.6747 736158.3726 1393490.477 770985.5888 1026886.025 1188377.154 1350731.577 1199704.401 1-(-D-Glucopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid 17650616.91 12404415.73 16333444.54 7985679.216 11168853.46 8872934.007 12969392.68 14819481.58 18332298.07 7181669.798 11608257.41 8389756.718 7041030.065 5337620.73 6031313.558 24037853.34 14769780.06 25130618.89 48249099.87 100551702.5 74876914.36 18285893.84 22679532.76 18389975.12 1-Cyclohexyl-3-[(1S,11aS)-5,11-dioxo-7-(2-thienyl)-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-1-yl]urea 165007.5433 213438.5576 237619.17 80525.74211 90160.99039 111772.6274 86515.57003 87483.72664 103529.7788 76954.40247 90249.97474 229828.6747 2556345.452 2562781.051 3345664.319 3634489.09 7062060.726 3471563.065 2468688.922 921135.6282 1635894.206 1207646.845 1050439.026 1235900.232 1-Myristoyl-2-Hydroxy-sn-Glycero-3-Phosphate (Sodium Salt) Sodium Salt 829136.2994 564353.9057 899525.9426 1488072.677 888949.1302 713630.2676 851835.5972 881419.0517 366659.3776 484498.1894 294528.1311 747206.5276 925589.5172 374291.3825 678779.6262 702847.8462 468247.2236 900466.0554 5554470.054 3725718.477 2460224.903 1152609.015 1279134.648 1158606.636 1-O-b-D-glucopyranosyl sinapate 19707338 24499754.81 27347864.45 79814415.26 126746676.7 75576938.6 122683973.6 176429947.7 106696414 449903427.7 354469744.6 378455653.6 413498128.7 377222364.6 395699835.9 400303300.3 413770465.2 557254295.2 271157667.2 437219314.2 337592512.1 255373935.2 262647668.5 255320666.9 11,22-dimethyl (6E,17E)-3,14-dioxo-8,19-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4,9,15,20-tetraoxatricyclo[16.4.0.0?,??]docosa-6,10,17,21-tetraene-11,22-dicarboxylate 290149.5641 227114.4343 1103222.653 2499064.827 3899081.583 2795267.315 2526499.626 2094802.994 1774809.679 1397776.207 1192766.646 1026906.931 1067533.399 498954.3174 308675.9993 689873.4889 343020.0479 752356.8203 489194.0857 629678.1455 351324.9238 977439.4021 923760.2804 975796.0027 11-Deoxy prostaglandin F2 853412.6624 981279.1714 716753.0129 220641.9974 2189949.096 128617.2501 5309575.662 4391219.244 4759720.07 3099509.074 4040806.778 11084409.26 64813499.39 69291842.92 80031509.11 87827507.02 186775951.9 86731708.94 83126806.54 27934859.98 49901843.24 34760393.69 35162663.08 34749081.55 13,14-dihydro Prostaglandin F1? 2214651.283 1961100.023 1877073.797 96514.4158 237508.5216 395674.7057 81087.21222 93480.89078 78362.71886 53681.73281 48515.06033 48681.17278 49635.90057 47308.6229 45990.47769 56868.33852 51061.01161 49144.18571 58191.02075 59182.4055 56309.83118 218212.3995 162103.4313 215798.2441 15-Acetyldeoxynivalenol 281778.5152 378780.8579 327445.5277 53433.83854 56356.06337 46832.15082 72513.32705 81157.37374 75451.61449 663541.8955 779582.7047 669558.3085 561068.9514 570808.3714 739405.0073 262305.1666 351747.7485 376188.4248 302601.8475 165220.491 108084.5292 308185.565 270681.0493 308284.1979 16,17-Dihydroxykauran-18-oic acid 3504229.303 4104664.605 4390250.237 9854177.214 5099184.225 10322469.34 1669283.918 2087675.321 849326.8514 588736.2684 218424.1023 151291.4389 286976.2955 211178.2577 71896.4843 80844.24029 303245.6905 100288.4227 643802.0815 490705.445 409739.502 1582074.393 1514184.628 1583048.471 16-(Hexopyranosyloxy)-7-hydroxy-8,9-epoxypimaran-18-oic acid 150112992.3 153924530.1 153812104.3 42412777.63 31234855.99 39487599.94 12695869.14 13473262.81 11852096.88 5811280.027 5439545.306 5821167.465 1642263.925 2968522.861 3140535.29 1862511.37 2750450.167 2065981.156 10210040.72 27089627.66 930311.4118 32260020.17 33955179.66 32266797.56 16-Hydroxyhexadecanoic acid 1977742444 2101971307 2072582238 337077986 291835771.4 372192440.2 130773180.6 137631509.3 123963563.6 39151848.8 49845183.04 45204349.26 17551294.05 17620359.26 18319771.77 26197512.83 30862249.92 22170877.39 78176263.49 47343642.96 86150635.17 353984832.1 367134049.7 353883011.1 19(R)-Hydroxy prostaglandin F2 6005132.728 6344634.727 5501547.27 3483037.932 1590551.659 2587514.648 328555.9876 272685.7458 261310.1892 288151.5063 278586.4916 249121.1794 194084.9212 199186.6284 163985.4131 210211.1117 186436.293 160145.7828 235098.1791 181456.7199 167042.0498 1048668.102 1063407.854 1050128.907 2",6"-Di-O-Acetyl isovitexin 74672763.17 17662521.65 23096823.12 3745923.686 2717872.964 1585011.016 3143947.644 1999080.168 44796944.86 1720877.408 416784.9315 3656049.624 7025517.877 758956.1441 3820958.878 9080583.094 1175255.438 5760356.585 1500300.14 9234616.886 3918222.837 9129173.926 9830351.98 9137230.604 2"-O-Galloylisovitexin 1853331.231 2462073.285 2257244.888 2990220.886 4283861.141 3489196.716 1444461.498 1545417.282 1757353.663 1146174.412 817504.454 1447643.114 579394.4481 677226.6713 687134.9291 806045.3901 895366.0855 357339.1724 502158.8172 277888.3674 336812.0812 1767189.258 1646437.953 1761957.466 2',4',3,4,alpha-Pentahydroxydihydrochalcone 3'-C-xyloside 1156072.739 1363090.907 1055929.57 211595.8773 196113.6442 188041.2504 202041.4084 163460.314 265739.4666 1741581.111 1360636.021 2172144.332 1765969.226 833783.5257 1475535.864 3099709.104 3297249.225 2316448.916 2876946.791 3333793.235 4194197.542 1775852.052 1948823.103 1785675.398 2'-Deoxyguanosine 5'-monophosphate (dGMP) 1979769.403 1771972.308 1562698.643 6362401.818 9108632.125 5625432.147 23046997.61 19623652.74 21188379.24 17445912.15 16265378.55 20770599.66 5097165.595 6181422.844 6127869.246 4914845.73 5442797.8 5221099.624 4917910.739 8958576.193 3734360.816 6563344.306 6093594.362 6547552.141 2'-Deoxyinosine 4688381.066 4870758.727 5747541.332 80959.48517 163292.4214 75150.34147 217021.9302 290481.8229 64110.51816 75699.37998 320754.8621 171753.3653 187140.8973 139798.934 73198.54829 83648.25934 189184.7741 103031.5066 106056.7174 120419.8552 121529.7402 1787489.335 1406221.917 1818813.169 2'-O-Methyluridine 23555046.05 26879124.61 23981719.86 5359921.883 4063514.539 6238127.229 839889.7195 596799.1722 745441.5954 797087.8675 597742.651 547519.885 264016.6941 184588.3415 192832.688 311146.6102 129322.4045 381106.1416 2107227.05 1430760.901 1356050.553 7281696.967 6580718.41 7291359.47 2,2'-Methylenebis(4-methyl-6-tert-butylphenol) 457754685.6 577378168.6 276657573.4 790806835.4 3100824239 1343349737 962403912.9 1181052299 858199228.7 634419610.9 661521488.5 847567821.9 937203128.4 761542065.7 421741912.3 655617274.3 1217446881 870553113.4 638094716.8 731098189.2 619490266.6 695895291.9 722391701.1 696385865.9 2,3-Dihydro-1-benzofuran-2-carboxylic acid 3925869.138 4246839.124 4642008.432 5479531.723 3069312.559 3597154.688 77412724.67 78496998.25 91288796.5 199288218.5 195168583.7 183272460.5 222457691.8 212510407.5 220281691.6 160610204.2 169948563.2 88334237.36 183385151.6 159038626.3 74927690.77 98752831.43 113343294.2 98852210.6 2,4,6-Trihydroxy-2-(4-hydroxybenzyl)-1-benzofuran-3(2H)-one 141439393.8 138357270.2 149904463.1 477858.8463 515684.8444 469280.511 342143.0052 356770.3238 390398.2343 368987.1672 358221.2501 344269.4555 281325.0629 338154.0379 269566.5214 317771.9454 289264.2812 246758.935 295518.1592 282659.7229 273898.3789 19403045.15 19399295.64 19402977.33 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O--D-xylopyranosyl--D-glucopyranoside 6021130.835 4680544.024 9210411.424 2914866.202 1601205.821 1223941.235 1858701.345 700926.4671 464864.5086 203943.8163 378930.0249 191334.3318 196643.77 277430.5453 197698.0585 156875.1587 185606.411 171177.1779 309420.1285 1012905.594 1053696.565 2831572.173 3487526.935 2801978.355 2-(4-Hydroxyphenyl)ethyl 6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside 198322.1964 272365.8729 284429.9058 139335.5052 151135.2251 163029.667 113347.6252 155085.6864 262194.6898 993285.5632 1657028.561 1014648.816 1314001.965 1366026.265 1213562.319 453596.8686 679962.1787 1487116.407 1086655.262 1427723.597 1503907.167 641739.07 727331.827 631438.9887 2-(4-Methyl-3-cyclohexen-1-yl)-2-propanyl 6-O-(6-deoxy--L-mannopyranosyl)--D-glucopyranoside 24609235.94 29077060.55 28681752.6 10636676.8 13602641.49 13875530.3 1778968.058 3217770.241 2676657.268 800832.2708 3254621.205 2635984.431 3067369.364 1874838.676 4684080.801 3138031.16 3538063.053 4308461.61 4022912.529 6734709.042 3090807.248 12593265.91 9998181.181 12931852.56 2-(Acetylamino)hexanoic acid 52794753.23 52583697.09 46626882.98 46928035.41 25247965.07 41503140.84 25073846.08 27438544.94 16154256.9 8472551.712 8199939.183 8822520.325 12304493.24 9528274.659 9782885.596 10674398.16 10447084.5 9984961.661 12449173.55 8182867.819 11949020.27 19989829.75 18771997.14 19928627.22 2-(acetylamino)-4-(methylthio)butanoic acid 132219433.8 115776944.2 128530296.9 11227391.46 8378280.595 13426711.82 594464.3715 583538.2574 418284.1033 449342.9183 477806.7054 872574.5478 959404.6135 737313.4878 731829.4604 1328234.979 1426938.234 1559711.49 58483961.89 58868847.2 21388961.28 37609703.62 40583025.18 37529011.69 2-Aminooctanedioic acid 2638175.433 7614960.103 3046828.763 5383061.555 5954551.789 11060368.5 3777926.365 4653422.247 3051090.291 4584930.406 5069700.725 5404723.465 4621534.052 5478123.888 8106167.191 5651450.25 4179538.017 6204285.24 3658798.346 3975586.498 3642150.138 6103230.469 5512236.933 6176168.977 2-Hydroxy-1-(4-methoxyphenyl)propyl hexopyranoside 1408448.353 1624062.513 764706.9433 8157828.912 8709388.731 8466316.521 6585745.986 4420397.69 9171192.198 7788193.675 11903563.53 4464076.773 1650957.295 1055684.235 530164.2603 1485349.621 1623912.653 748769.9769 5570406.679 530862.4529 624088.5181 4489766.097 3854047.692 4376648.109 2-Hydroxy-2-methyl-3-buten-1-yl beta-D-glucopyranoside 214709.7383 216075.9605 209753.4728 798006.591 591487.804 747855.654 1809866.539 2038454.497 1723462.43 2390421.956 2664763.102 2133172.398 1074933.099 1283477.208 1125945.495 1399487.4 1265049.504 1387014.958 2024055.751 1367423.439 1320037.269 1077389.034 1053980.217 1078065.362 2-Hydroxymyristic acid 5278281.096 5136764.599 4857414.539 1339063.344 1057056.912 1348639.133 181310.0229 85449.73553 263907.1138 140908.2352 164227.0321 172328.791 207146.4734 179684.617 180860.417 199483.3602 190146.8688 231700.1707 547599.3004 252541.7323 265766.1079 1042746.154 1016118.175 1041669.248 2-Isopropylmalic acid 177351044.5 440119358.2 345008853 203888820.8 227468651.9 171158464.9 25777743.7 28002544.13 6451025.09 55516125.48 38489752.92 101912424.2 26862778.96 37505278.16 38080313.11 44548087.03 48192835.77 38281534.76 94866399.33 110551054.6 106553951.7 157774995.9 158851343.1 157763410.9 2-Methylbenzoic acid 5973526.275 6244074.646 2064973.566 6153063.363 3926400.521 4049288.651 5740970.315 8534608.083 2938406.652 3132499.378 3895799.621 2094131.173 825968.6134 497257.9536 252694.0364 585397.7662 483328.6096 388620.4436 285272.8704 252832.0852 509513.437 6478123.001 6801913.589 6491928.725 2-Methylbutyl beta-D-glucopyranoside 267887.0254 223368.7202 210624.5657 299449.6207 208281.5892 230785.9159 244246.2051 272685.2189 186457.798 4848840.534 5094230.762 3873075.632 8717244.247 2984771.283 3713801.415 5089307.851 3864131.415 4576828.204 1092413.612 1663542.871 2515279.594 2194004.167 2268774.068 2197341.618 2-Methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid 1867618.803 1225731.055 1231032.184 3638249.962 5601690.487 4962880.173 6527704.158 8020907.839 6573690.72 17676409.99 16567157.62 11045779.5 3412608.908 6176985.521 2724192.512 6507662.795 4152829.969 4361369.619 5817571.275 4609047.146 4022204.608 5895129.735 7157211.924 5804219.904 2-NP-AMOZ 415752.7242 409601.6153 420767.0071 3158638.809 2039895.567 4104271.021 20266446.57 24508972.68 23180836.22 12900894.61 13113067.5 15766289.46 8806291.639 10572279.4 14230474.73 8797810.475 12414388.59 12555745.56 9338775.347 13053431.06 6424056.37 9086135.124 9404375.477 9083224.369 2-[(3R,4S)-3-({5-[(Phenylsulfanyl)methyl]-1,2-oxazol-3-yl}methyl)-4-piperidinyl]-N-(1,3-thiazol-2-yl)acetamide 2768692.768 1434888.308 2728858.624 5554271.921 4175774.6 6028941.328 2242031.052 1959989.403 3015303.806 7105830.241 4852941.797 7039089.115 15484183.69 8762022.807 9191242.572 26089138.15 27182068.33 19984100.84 28164904.73 22275275.33 21845176.77 9985120.228 7050419.356 9946815.049 2-[2-[(Z)-pent-2-enyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid 25635102.49 23082337.34 27737874.32 1746797.099 11871682.73 14533415.72 3540363.505 7903135.609 7560312.91 3298335.297 7932939.693 1535501.472 1404460.108 2673867.858 1723639.643 657237.8894 1044829.15 1225491.737 844806.0309 1216380.918 2912786.364 6202155.092 7654022.314 6017608.681 2-[3,8-Dihydroxy-8-(hydroxymethyl)-3-methyl-2-oxodecahydro-5-azulenyl]-2-propanyl hexopyranoside 13493038.02 13382710.45 13412028.97 2238938.262 2286808.486 2394730.607 1808512.087 1915342.117 1929288.928 7400607.041 5513786.571 6576935.255 5995649.459 8462081.58 6531938.224 3600511.157 5031372.744 5407798.287 2960310.991 2137075.698 3401185.738 5781106.062 5473397.595 5788947.126 2-[4-[(3S,3aR,6S,6aR)-6-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 325399.3572 349885.2173 473212.8995 7052469.592 2195391.384 5167061.587 630575.9081 190356.7208 1164498.313 1359350.93 992792.9052 3181521.884 3149361.869 4270703.245 4110657.822 1365519.832 2822057.491 3487348.797 527983.3759 178276.5722 169328.5148 1349362.747 1414821.164 1345410.48 2-[4-[4-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 3592539.382 3579749.313 4291623.198 2346372.934 2467400.863 2781682.856 1891749.254 2291621.826 2389561.322 1149217.14 1216947.571 1080870.97 652233.7925 633842.7904 784927.4439 528799.2397 650917.2425 567790.89 719628.1502 610178.7061 469788.3945 1865578.978 1927777.797 1866803.23 2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzoic acid 67093.43907 70280.53281 70971.73578 64626.49212 64626.23632 66576.10416 80246.52997 69249.44091 77998.66475 122489.628 151490.9018 149007.9814 2131986.837 1613384.886 1356946.675 3284854.943 5492883.704 1935337.786 4846524.878 1729564.502 3354116.181 1330682.636 1304532.422 1330624.601 3'-Adenosine monophosphate (3'-AMP) 61068076.4 57739177.99 58879611.28 35341122.43 35048074.87 44612593.07 9081620.533 7960183.518 12262963.74 10910072.21 7693490.324 10822041.37 3310767.728 4910671.802 3478725.764 5197589.713 4629956.958 4289553.276 54720251.2 69165038.43 63496413.63 27857653.22 26914728.79 27870121.95 3'-C-Glucosylisoliquiritigenin 836193.4806 869415.2311 952014.3969 78958.19924 109589.2712 131437.0458 4333586.473 3638667.488 5382085.926 3244052.727 3226204.962 2497944.207 1413439.685 1469553.138 2107305.163 1003556.018 1115688.505 1898782.765 100025.9122 270875.7652 235109.7117 902016.2179 825146.4187 906830.6323 3'-Dephosphocoenzyme A 220879.8361 183306.5791 175803.3522 74240.11795 84050.15217 67486.99174 104607.2893 109113.9648 107003.6838 986050.8746 1018235.205 1273357.848 1072060.556 1261189.847 1462330.604 958407.947 1146586.272 961994.4904 410835.0062 149251.2266 116957.5996 395445.622 420054.6815 395601.5277 3,3-Dimethyl-5-oxo-5-[4-(2-pyrimidinyl)piperazino]pentanoic acid 8169904.39 4699906.216 7642040.566 3112818.251 3634138.916 2865443.273 11273941.77 12023588.15 11415799.29 16032211.12 13747059.01 12981491.69 17800347.12 13258665.35 18751842.6 14575152.91 11353868.54 13126105.95 12755567.88 18830433.29 12586452.08 11559231.08 12458941 11599519.09 3,4,2',3',4',6',alpha-Heptahydroxychalcone 2'-glucoside 3123582.089 5202643.055 5264318.304 824085.0751 1675950.548 1526602.062 2956626.609 10862074.74 1375038.272 42421447.36 27900579.19 21849838.7 2882739.904 1725917.772 4396054.073 4647552.179 4130885.329 5282841.983 3625874.851 4116227.851 4015484.99 11703035.26 12033582.9 11706389.21 3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid 26215052.88 24808517.15 24080845.32 100536237.3 101007852.1 74965132.17 114712286.1 99312345.67 110789631.7 86519704.72 89157300.94 80010781.78 64847849.8 42376804.4 34959404.02 43255597.23 47591695 35749254.71 25168692.25 30377072.35 23886390.97 51217526.6 53488552.47 51345918.08 3,4,7-Trihydroxy-5-methoxy-8-prenylflavan 4-O- (beta-D-xylopyranosyl- (1->6) -beta-D-glucopyranoside) 5234470.457 6748009.029 6003386.46 47142043.01 29644847.34 51554996.46 1025834.739 1762317.369 4944066.805 496183.9939 472455.3213 593250.7975 478302.7275 652202.3418 526914.9407 413406.8654 498054.4839 429201.5182 468543.8024 472210.5761 499034.4459 4300665.618 4414776.169 4296864.736 3,4-Dihydroxy-L-phenylalanine 6308430.316 4734346.015 4089039.487 206893.6675 277700.7555 438405.7176 298906.4801 813710.7506 198249.5281 1364731.316 1151673.754 1344743.183 1344420.914 622337.486 1012925.827 723377.681 1165486.021 1728220.717 1261599.243 1592296.508 2367591.987 2211287.561 2346574.611 2213047.901 3-Butene-1,2,3-tricarboxylic acid 12265001.3 12987859.17 13432621.93 2809819.259 5601095.312 6286941.979 7378652.959 8797957.319 9601632.457 12807548.36 12813926.27 13884873.19 10935642.25 9895425.131 12009722.31 14999315.25 16314497.42 13695612.91 21465926.8 25034041.88 25486689.27 14852322.51 13252795.25 14981096.48 3-Geranyl-4,2',4',6'-tetrahydroxy-5-prenyldihydrochalcone 11014107.86 12257538.07 12566098.42 6986113.216 4386542.44 7590379.111 353415.1157 490574.7106 420076.1838 259740.041 313853.7746 303315.4257 314504.3209 282219.1635 299641.8777 355763.7536 324807.3389 303203.3282 9845692.051 9098462.772 2444135.132 3265502.416 3357758.186 3267570.851 3-Hydroxy-3-(methoxycarbonyl)pentanedioic acid 403195323 439869646.1 431441151.6 132175154.9 156786753.7 169068092.4 63867966.68 67011909.85 56471923.69 56176273.26 56862331.06 54997137.47 42367746.32 42439884.17 47217638.48 73129457.74 72838322.73 53472398.69 155574711.1 146644788.4 151737173.1 132388241 136351061.1 132410606.2 3-Hydroxy-3-methylglutaric acid 108767136.6 116337672.3 114168740.5 253352516.7 247653060.4 309291947.1 288251793.6 299233785.9 319506390.7 311004307.9 475183366.9 608700742.8 209334099.8 195580848.1 209276983.4 346049255.7 314044891 342958426.6 352160662.3 406238241.1 365907607.9 410105576.3 312133879.6 409395441.5 3-Hydroxybutyric acid 3958878.463 4384744.576 5534951.603 3206193.267 4422061.188 4476075.008 13426335.62 14303309.18 16200250.09 21067161.5 22960085.02 24045774.59 18882344.31 16348346.62 15264742.9 20614064.07 20097970.91 20299374.7 11949775.46 18895155.5 20766112.44 12372296.9 11276455.09 12378371.45 3-Isopropylmalic acid 57117889.55 54032408.48 56838386.32 14968055.59 18053646.22 11424985.85 8462391.631 8917385.262 5922808.775 5881648.706 5913136.027 5845259.079 4293338.953 3483865.245 4745137.868 3179592.363 4392907.594 4622805.162 5592094.782 5746747.055 5191469.142 15698844.84 16110653.46 15700218.41 3-[3-(beta-D-Glucopyranosyloxy)-2-hydroxyphenyl]propanoic acid 2544125.831 1547042.466 2534693.41 1370544.017 6049987.124 4975376.118 3416906.423 2619035.859 1705606.356 2055730.132 2461927.702 1853585.744 2741279.706 788622.0896 2369790.367 2549653.43 1547919.476 687642.7163 1643133.793 1596915.707 1640448.051 2439069.729 2561654.213 2446396.789 3-[6-({6-O-[(2R,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranosyl}oxy)-1-benzofuran-5-yl]propanoic acid 1698694.503 1738425.937 1747644.569 3662043.639 3276777.75 2089393.612 1689691.601 1633531.498 1612651.833 679233.1771 479852.6016 538673.3775 649564.534 724291.1184 1141485.994 1312189.938 595616.6564 1151161.751 1492736.912 922688.8405 626098.036 1414229.731 1468929.105 1418211.451 3-methyl-2-oxovaleric acid 3265964.037 4708016.703 4066716.91 2415119.944 567020.0431 368682.1589 8384396.579 7916733.324 7210208.135 9813391.489 10452844.15 8574030.378 5026176.521 4435136.904 5748492.497 2263323.472 4592113.3 2891079.865 2732678.056 1675469.901 2825491.007 5988164.148 6162350.467 5986635.738 4,2'-Dihydroxy-4',6'-dimethoxychalcone 4-glucoside 252980.1754 250496.4649 245630.6426 1193451.186 650071.0079 2037921.669 45119656.19 54452914.64 50557875.46 19485056.46 26294298.11 23184689.13 13309460.97 13049448.51 16113257.6 18991328.98 17851977.82 24931030.43 4883830.823 9562994.309 17019468.94 8260374.277 9535144.187 8268777.381 4-(3-Hydroxybutyl)phenyl -D-glucopyranoside 1540567.059 1524079.078 1851419.854 61588568.74 80525195.64 59995514.12 41646486.33 37036528.1 35920522.13 8483206.526 14269522.67 6894148.895 663314.8736 800769.1096 303993.8442 849377.333 589594.637 561296.7584 1534834.654 867749.4282 198656.8664 12684105.21 12699211.45 12684236.51 4-Fluoro-N-{7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-(4-methyl-1-piperidinyl)-2-oxoethyl]-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-d][1,3]thiazol-2-yl}benzamide 8820491.018 7655832.021 8517746.41 10806283.17 6790289.404 9169266.871 1643393.722 1857326.611 1446495.089 1205501.055 1037295.871 1229845.942 3103240.602 2468609.989 3309446.525 3885318.568 3854873.962 3898622.067 108007.9665 121253.8468 108549.0987 3778240.565 4074076.756 3785745.332 4-Methoxyphlorizin 1329514.603 1235665.114 1092273.517 26295275.34 17993587.93 19217602.03 7026293.243 6065880.946 11566231.02 1187105.262 1154723.976 969641.291 790283.5486 707927.3773 663704.5522 808135.2571 689451.9152 617100.3683 779710.0941 689780.9622 606316.0634 2279338.781 2769100.587 2335647.269 4-Oxoproline 341297447.9 355417332.4 362768018.1 157257060.4 220160964.6 220310602.7 167021787.3 146001903.6 186059450.5 297837780.4 333494885.5 245149342.5 215867935.7 161390740.8 141210706 197087022.2 183775568.3 166768205.5 159776063 142054431.5 176850558.6 212579302.7 205041798 212382880.1 4-Pyridoxic acid 7075084.738 6995417.271 6539780.697 6165810.561 9302414.768 13509406.32 1120739.771 1308471.798 1485544.809 1517285.93 1469655.959 2067566.532 2086129.447 2342049.454 4047379.555 1516278.801 1732577.885 2003566.647 1830831.639 850967.8109 2378121.364 3520459.409 2825282.54 3588936.096 4-[4-(4-Hydroxy-3-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-methoxyphenyl hexopyranoside 6674410.828 6856864.612 7350848.164 2549010.379 4436121.631 4217055.034 6401242.222 3446650.469 4526478.25 5602631.951 8506341.894 9567071.313 6052644.89 6092528.562 5885228.967 3729816.088 4362262.434 4647456.515 4883687.033 3362834.841 3453630.334 4877903.896 4920671.884 4879743.416 4-methyl-2-oxopentanoic acid 36181220.75 38397931.23 29245947.88 20373011.1 15197655.65 17537097.01 2987774.846 1471961.101 2928591.226 6389313.96 5865348.92 6039089.588 4290128.006 1317197.782 2540192.208 1181428.68 1684779.451 1363831.444 5412042.52 5825804.957 3696536.665 12116196.64 10966600.49 12127867.04 5,2'-Dihydroxy-7,8,6'-trimethoxyflavone 2'-glucuronide 1953366.908 2207417.566 1484151.617 6258982.583 5202690.994 3865707.42 38297313.58 44122221.96 28553776.11 53451679.04 25293609.5 42147874.26 16112150.67 11739679.48 10541171.9 12258385.16 9478008.96 11173245.76 10991937.67 12255199.05 9047947.647 14965207.76 16345176.63 15079897.8 5,3',4',5'-Tetrahydroxy-6,7-dimethoxyflavone 7676019.429 7751103.492 7145453.305 2607564.871 2240618.123 1715413.453 1345950.15 3377482.331 827875.8124 5450610.615 5467356.601 4304418.508 858650.5492 1136129.061 698517.6234 799075.7652 709502.7585 609459.0974 479524.6754 768025.0138 659440.3197 2998973.214 3601984.398 2997155.461 5,5-Dimethylhydantoin 9202785.592 10140326.13 11545215.84 7555104.617 11389228.3 13213198.86 7835334.011 6005923.364 10804735.95 18503671.09 21761265.55 13648315.47 20106720.63 14959484.31 11941011.29 21434217.73 19304139.3 16439342.32 10526676.11 6485241.401 11069851.79 11496423.4 10644116.2 11510805.07 5,7,2',5'-Tetrahydroxy-6-methoxyflavanone 32298653.41 32520905.26 37588045.88 286796.1124 325654.3676 296181.2031 208786.9168 229855.893 242548.7528 220410.669 251181.5977 199506.4023 215836.6592 206455.5933 185251.7758 212671.8783 209250.9853 201339.9131 189300.7295 181298.9544 186947.5005 3792139.286 4031201.26 3789979.917 5,7,2'-Trihydroxyflavone 7-glucuronide 3112664.377 4027381.293 2475260.489 387848.5889 367689.2214 313064.4931 809526.6423 1177250.678 332173.5132 489362.5938 442882.1628 199387.8562 210926.3242 175972.7045 149977.0365 245127.4532 183248.1799 690772.7916 257430.2118 789004.1869 225260.7815 640388.1199 593654.039 632448.1181 5,7-Dihydroxy-6-C-methylflavone 7-xylosyl- (1->3) -xyloside 807667.1214 1162915.72 945657.884 653671.6062 607234.4914 392642.8181 7250030.494 3346311.295 4649309.64 756987.131 845539.4548 425633.4968 3717137.096 2275701.319 267398.4452 882991.2657 1017193.593 731776.2072 237890.6518 501110.5927 661418.4272 987397.5192 1106880.176 994778.574 5,8-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 2236270.731 2271461.605 1882651.533 9654886.179 7907348.79 4735864.573 55240500.14 62481680.38 42921844.12 68144860.4 71285593.1 59247429.04 19107346.35 18650691.26 14997704.34 13573569.71 12865324.93 9836892.171 7568157.675 6671084.584 7038600.289 22815300.04 23118509.01 22822690.22 5-(4-Carboxy-3-methylbutyl)-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid 74162905.95 79612900.59 76410808.71 66691361.86 31089755.41 66569009.21 2995628.074 3067412.743 2722359.083 1760989.165 1538488.049 2249588.424 446648.6553 346494.6779 699656.2372 1160975.95 289833.7108 346645.3155 2862754.874 2847424.517 3537165.473 17843514.57 18201653.28 17842871.06 5-Aminovaleric acid 9923837.787 8660566.799 11591643.92 4702106.075 4283309.773 4479812.56 2475490.419 2980077.586 2643706.34 2734213.191 2755944.227 2964384.272 4110402.725 2595004.623 3076573.397 3537816.853 3106021.339 4040235.007 3713404.321 2507673.142 3856560.36 4784096.999 4299710.604 4798538.953 5-Hydroxy-6,7,3',4',5'-pentamethoxyflavanone 5-O-rhamnoside 195227.5939 226694.4349 165361.3718 79407.98296 72865.75709 89514.97526 71292.75594 65655.11277 57512.40126 68563.58089 67127.74868 57960.31826 67588.17405 58298.55661 57511.90956 81537.12067 72216.50417 71969.24907 2980735.362 4237507.834 4307641.63 538234.2612 566650.5644 539662.7204 5-Hydroxy-7,4'-dimethoxy-6,8-di-C-prenylflavanone 5-O-galactoside 2562504.774 2162687.701 2093199.165 67044.06705 63486.7955 61641.13059 67569.87777 65374.2688 63759.09193 63799.84149 58642.75867 59646.93903 62951.91328 59751.70229 55571.18917 71675.94752 62738.20402 65270.67518 71101.99757 72223.20853 70059.7671 265595.2654 336493.0645 268247.9733 5-Hydroxytryptophan 74152491.26 76589592.2 80895917.84 17083591.08 13439577.74 15045877.21 5840126.086 7532213.036 3745099.998 19276301.26 20989584.77 16571225.72 8503242.301 5182707.883 8009320.594 6877433.502 8745544.927 6872654.258 4417603.072 3732047.913 4152908.491 23372321.58 23608295.11 23371564.58 5-O-Methyleriodictyol 7-glucosyl- (1->4) -galactoside 1218803.744 670675.9128 1333267.277 1753960.155 2790539.367 1900363.517 3203411.03 4326730.214 2071514.64 2032859.243 2124535.826 1230491.286 225648.3405 202200.913 209769.1791 274814.2395 234509.9595 260778.526 298683.0082 332101.8823 293955.5417 1082203.146 1184236.612 1084079.382 5-[(1S,2R,4aR)-5-(Hydroxymethyl)-1,2,4a-trimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]-3-methylpentanoic acid 239267.2033 255852.4154 169681.7728 162057.9003 152028.372 165137.3729 589372.5561 488088.9685 805378.08 1182112.967 1188565.998 1762755.616 504775.0531 698890.7843 475826.922 167743.3285 189802.8633 154164.258 106681.6494 115890.6399 111704.6456 404516.3187 431018.8335 403517.2189 5-[(3Z)-5-Hydroxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid 169861.7211 395561.6688 89948.1544 2816548.786 2888562.575 3037367.37 7089431.716 12226786.63 3233313.015 364808.6052 237296.3057 262303.0659 162608.2104 77618.28784 59200.08496 68339.7785 65545.1466 65460.96863 73045.50681 103678.7022 71258.4726 1420585.01 1658070.897 1426887.385 6,7,3',4'-Tetrahydroxyaurone 6- (4",6"-diacetylglucoside) 9776112.103 11746296.12 14583170.37 283626.8914 303926.9779 278995.7662 1584144.414 345684.8142 470759.5129 438694.3402 402514.5637 490614.0765 421172.6411 553324.645 433877.9587 362549.4125 420770.2966 351888.3455 409227.7552 397251.9629 411157.6066 3968337.214 3556829.623 3968056.41 6,8-Dihydroxy-7,4'-dimethoxyflavone 6-rutinoside 205311.6659 199124.8971 169839.0635 1057668.665 1801924.002 1642774.12 13976772.29 13521778.24 9573103.325 715544.7512 1188739.625 623381.6721 127597.7136 107310.2839 271023.3444 172393.0948 137053.9291 212875.3905 152738.2133 238728.3363 143827.8807 2605860.026 2786692.86 2605912.111 6-Hydroxyluteolin 3'-methyl ether 7- [ 6"- (3-hydroxy-3-methylglutaryl) glucoside ] 268853081.4 256616299 256763406.9 241760460.4 293333351.8 215829852.5 253434523.6 284289551.4 176923829.1 232309821 203651838.3 157268968.4 163571820.7 113822563 94934834.81 87226004.24 78761133.17 72194612.34 87887045.07 39498346.08 58237366.03 151723259.2 184669797.3 155378303.2 6-Hydroxyluteolin 7-sophoroside 242806.9217 283079.8711 127613.5628 2200469.229 4990861.412 3857584.79 6786278.609 7375873.701 5405844.909 97434.62462 91126.83627 81374.97864 91630.02042 69520.01832 79343.47236 91918.6784 84780.84887 95134.10073 96668.8284 108617.1087 97298.03438 966003.6241 1188670.161 971486.9523 6-Hydroxyluteolin 7-sulfate 263169.6239 260459.6583 221782.1897 127098.302 107660.7216 119798.4991 125617.5514 123506.3455 107533.9961 968514.3099 1903596.98 643464.564 711718.1507 1046168.079 1892820.095 720291.8682 566461.7405 524093.9235 519318.5092 576540.7672 459457.7097 265956.16 311404.4526 268869.3253 6-Hydroxymyricetin 3,6,3',5'-tetramethyl ether 7-glucoside 6301547.281 10784508.61 12671748.93 5101599.977 6499536.482 6473768.401 2332676.164 3021443.216 1498472.124 767793.8493 566605.004 467655.358 459549.8677 190767.497 248936.1398 253594.6459 244530.931 312821.3099 885984.3229 577259.7041 507428.8831 3340468.914 2836433.048 3343738.97 6-O-[(2E)-3-(4-Hydroxyphenyl)-2-propenoyl]-1-O-(3,4,5-trihydroxybenzoyl)hexopyranose 24979290.57 26692636.66 28214602.65 7267784.804 6783072.892 5639858.793 19516669.93 23666157.59 20565167.99 22079952.27 19740698.4 16514724.03 4456708.164 4968897.207 3736418.052 2413073.053 2864502.88 3622058.592 4031225.789 6128546.587 3580782.207 10641019.04 13567210.75 10662290.83 6-beta-Hydrocortisol 1535261.303 4156734.562 4361933.146 9773599.498 7705153.288 9071845.105 141169.744 109141.885 75699.4859 112015.3755 178840.4486 83659.00975 64045.31938 64095.92115 63832.79121 69957.90236 66668.10203 69058.81644 237709.2652 182563.0009 485564.4845 1597630.948 1526186.41 1598346.467 6-Prostaglandin I1 6480902.896 7856298.961 6910371.506 2500383.698 1483351.815 2558737.879 829363.8906 948197.4183 730806.1923 61939.89538 239883.2437 106458.8617 136806.6195 574755.5624 152587.9148 66663.88014 119659.919 70028.94945 208303.667 289462.1814 241051.698 1826672.717 1807744.419 1826756.08 7,7-dimethyl-3-spiro(4,4,-dimethyl-2,6-dioxocyclohexyl)-1,2,3,4,5,6,7,8-octahydro-5-quinolinone 296109.097 280778.2061 268822.5871 251683.562 212107.6618 226825.3665 3353072.79 722833.6088 1546108.471 21135087.74 26466592.23 23967488.18 22888539.9 11846461.6 16774942.55 16877668.99 15831811.55 18854374.01 14009824.88 25757107.84 27455901.67 12517544.51 13059182.77 12542693.29 7-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-5-yl -D-glucopyranoside 12287525.51 13180299.64 13505813.06 6168349.98 4798619.998 3726109.135 77268258.67 78120038.07 32110869.55 50560221.84 46653574.49 32154183.22 2308766.306 2881265.495 2295801.055 4100124.149 3376883.732 3395360.163 3739165.54 4632933.118 4072045.391 21091357.67 21844266.13 21112854.76 7-O-Methyllicoricidin 170916.4072 167339.4827 147525.549 175708.6662 156430.3218 144625.0242 189995.2736 168776.7921 151554.8817 165759.2471 157044.1233 145654.2549 166704.9865 132526.0858 138488.1519 166355.0189 138235.6482 146309.9704 4100207.513 11784664.13 9870500.5 881802.2188 886614.3857 882067.5251 8-Iso-15-keto-prostaglandin-F2 3785718.955 3552748.495 4411645.436 272532.1662 357411.6343 250814.6305 241127.5849 249124.0657 262428.4053 226810.996 204482.3433 775333.9219 144330.5008 156604.6854 166162.1179 155176.9863 152851.254 149935.2878 788717.3075 1052593.256 912343.1709 666169.1627 736684.0285 666240.9475 9-(2,3-dihydroxypropoxy)-9-oxononanoic acid 1093273.751 1632433.422 1714245.813 6006113.622 4189543.334 6006506.4 393541.5876 494391.097 1311749.83 484772.9302 420082.856 401585.4659 204644.2931 242675.3415 229352.5007 237142.2304 244515.2705 238781.6487 2214431.373 270789.7825 856540.352 547761.2481 405836.2311 557222.9896 9-HOTrE 377443061.9 380602894.3 382002438 64857665.1 48601296.57 64585946.31 6919484.791 6236952.868 6093976.537 12935437.13 13646571.1 14947054.96 8417223.561 5247777.86 6558948.345 5331762.081 6017272.356 7436149.658 17357009.52 28436365.06 35722618.36 80384232.61 82940390.44 80387603.91 ?-Linolenic Acid 1579822.053 1630204.941 1951044.233 620932.8086 653441.4414 705976.3659 1501081.164 1539210.276 1096948.366 430219.1668 581488.5177 506584.1716 710523.3896 346358.8446 452131.6581 222605.4601 202887.8427 255072.2166 2679241.24 2465803.711 1486018.571 1072049.711 1105061.012 1072751.945 AB-PINACA carboxylic acid metabolite 188458.0401 180308.8483 155111.7441 11002078.55 8798053.297 12281708.2 7212806.914 6317658.456 6688379.551 78146.2976 63794.08782 58424.76614 67141.51578 55769.80921 56360.4409 85400.49778 73239.89146 71006.43892 105822.7763 100826.9761 90108.98497 930893.2137 1008252.185 936594.3073 ASCORBIC ACID 11118771.11 5321174.003 2739966.977 11701424.04 10597470.09 3000154.869 12702409.05 12843881.53 11009820.27 16104795.12 15278616.93 13542635.69 26974099.38 26160520.95 24242908.51 31147865.03 25270113.54 28288687.89 44109548.86 67286532.62 60615254.61 18519585.59 19226287.26 18545485.47 Acamprosate 185569.507 1230232.974 281306.9169 1906748.891 2723240.457 3451237.918 1140987.666 1160981.36 1866368.978 1201412.82 1080846.977 1106330.774 1169758.489 1085413.511 1102200.268 1254196.739 1326583.932 1579859.859 1190477.691 1757453.568 1494088.216 1306464.503 1371349.614 1305271.394 Aconitic Acid 296025588.7 289455967.3 318579368.8 243426853.8 351873559.4 272451493.6 362863655.2 96524948.98 398992155.6 401058517.3 579317599.7 589903514.1 658401501.5 696290537 694133468.6 695840713.1 610744038.8 808419717.5 958367740.8 1091007339 1216719491 668101869.5 756901296.8 657707476.5 Acuminatoside 1807023.744 1457957.486 1843578.889 4154534.608 1541202.532 3128264.305 41479855.08 52262560.36 41339012.5 514777.2265 568921.8287 402081.5687 275370.6388 339380.0122 295621.4557 404933.7448 274527.9496 231466.3258 323685.6939 287184.3675 282456.3781 5727747.322 6768120.995 5749760.436 Aliarin 4'-methyl ether 229258.9169 690992.9636 560968.2626 2166355.782 4321834.288 3183099.047 881925.5002 905504.348 1127906.314 985160.18 2394043.672 1725873.054 1263798.59 2178460.118 1001143.674 1114615.066 1593468.315 1144769.092 1368564.003 968865.624 2881879.799 704756.6426 930875.0582 716621.4272 Alimemazine 8647018.246 8273086.466 8201184.051 968157.5302 749136.0636 1001394.059 168148.1307 174686.093 140022.9768 213685.3796 191134.8938 182429.8326 179677.2279 135216.1328 153127.7167 196248.7585 164557.674 166696.5748 5433650.032 4119005.684 3020874.803 6336764.213 6761354.658 6358708.274 Alloxydim 121695.3966 135518.8402 141510.2778 65104.79473 68649.1048 69102.29494 253060.166 64159.46426 147710.7414 832546.1316 1112388.292 1329574.444 1167337.51 320546.0549 658592.6932 286247.6063 332356.0051 814017.3154 285326.408 913670.0344 1075369.157 439470.6336 511388.28 435757.2924 Anastatin A 301507.87 169826.1936 238722.0352 1543812.124 3208831.46 2555645.913 369973.6653 444367.2785 888025.848 99252.98188 176794.5525 250884.1581 741574.5994 509131.8478 693131.516 1013956.014 1147730.922 904304.5297 536471.7819 508029.2051 334931.2552 651732.9663 601008.5543 656696.9578 Ancymidol 215940.6747 232515.1583 171224.5112 298693.5753 222085.4133 174167.3513 617913.5433 694748.8519 456436.4392 579088.8952 501609.1467 384356.4683 191535.1185 213637.3498 165418.2338 3952791.425 4836404.472 3626620.711 216185.4064 198944.203 170655.0896 556462.6587 720750.9087 576457.8197 Anguvetin 2268840.896 3519355.953 2460929.465 78413.00037 71962.50578 74420.20723 82148.20963 74012.58847 69990.38913 78522.66464 78544.99319 69794.26419 79409.99162 66666.65129 69196.75197 77562.63734 69938.43047 75607.34801 99916.45926 101334.8343 90372.27205 491329.7033 466787.4234 491095.463 Antiarone A 14247307.36 14600665.64 15623766.12 15168758.67 20647853.7 20347030.39 7149717.066 7777145.403 10101663.1 18895970.11 22350914.03 21410627.41 39826636.8 38136932.7 43223075.9 35750320.93 37915343.39 55298869.95 28020506.86 44380771.64 17255427.33 17740414.49 18957157.48 17755671.67 Apigenin 7- (2"-glucosyllactate) 635251.926 335809.7183 553293.6544 2543917.209 1811285.811 2284818.823 5790933.682 6469690.174 6652119.477 9105448.272 10315217.08 11832429.61 11880441.72 15952578.4 8021326.775 15739239.79 13257702.1 10596363.68 7982748.799 1371981.025 3088356.409 5780937.212 5902847.954 5782049.129 Apigenin 7- (6"'-acetylallosyl- (1->2) glucoside) 12436742.47 12143586.23 13620322.72 29198962.74 29034497.61 21698365.74 19006754.71 22474155.4 13349452.74 12622026.27 12600133.97 11917637.01 10417183.9 6150075.598 8535701.169 4471145.377 4969647.472 6444707.949 4189805.569 4680865.277 5745423.815 9647925.534 9865204.948 9652402.016 Apiin 200002476.9 195618197.9 201887021.5 42511715.36 47583980.42 46009261 3609607.871 16542320.41 5162702.431 670569.2179 650064.5052 1394901.666 290208.8124 272064.243 325588.5383 497202.5049 269348.1645 279424.1357 1327798.406 3145011.674 3132568.44 47231473.28 49008101.05 47275121.99 Ascorbic acid 2042618.19 3743326.702 6479325.568 3391336.138 1330027.069 3076938.601 7243935.415 4501561.028 3794858.928 8117906.179 7636929.75 6954542.96 9997967.371 9163181.344 5971442.944 10237274.8 9346307.327 14916773.12 13431178.32 38068148.43 32356496.01 7686389.905 8433094.232 7706085.985 Asiatic acid 8492223.545 10447191.13 9878539.378 66758.48932 72674.99482 71215.36902 95033.02543 81061.16556 89625.30406 142883.0374 145729.6848 141829.2999 148750.0284 119620.8989 131534.5658 142105.3966 116141.4338 143714.4619 133224.4114 155992.772 167272.5735 3038990.59 3031776.442 3039171.933 Aspalathin 586497.8839 591303.252 668523.631 290957.4145 210777.6981 283009.0997 238727.2633 277522.2473 199410.9658 3472290.14 2380278.835 4684356.098 4942086.492 6153915.164 4414474.362 6704396.226 7217112.876 6201906.701 3891972.987 5849172.095 7245590.348 3190706.543 3538970.701 3190984.589 Asparagine 111651270.2 128666809.5 128956034.9 80038589.82 75480683.47 65428848.45 82213363.5 71160822.68 96230411.27 245668383.1 248918008.1 259611103.3 555714287.3 400441622.6 371390449.5 517020715.3 515293811.9 580765985.8 515450496.2 497507346.7 619984041.1 251996932.9 256409566 251945957.6 Astragalin 352273220.9 398373972.8 373890633.9 1043322036 754147257.1 494991619 3665517661 4378487611 3314528468 3222153426 3099940343 2137894873 702295293.8 748190904.9 495478577 731822948 552316767.8 502069918.9 657169761.3 639737471 459866173.1 1515602439 1693737868 1523538949 Atazanavir 426059.388 363261.1502 330604.0103 10490103.05 12624055.76 9481714.89 9019606.356 11734763.06 11435646.45 6374358.73 6746825.134 4785216.82 6009110.05 2363985.752 4053197.399 1946998.665 2222417.543 2481702.091 1271753.014 2034095.304 753321.7081 4432553.903 4518084.213 4437012.155 Avocadyne Acetate 1326395.36 261187.3399 347935.4831 250428.726 15943991.79 1839664.029 237907.5683 378291.3547 236971.3856 539781.4593 247023.7474 245984.3448 3110654.559 457898.732 242838.2631 342720.0139 264752.6175 5755855.182 3225733.109 712708.8542 4648764.525 1040981.416 1253663.189 1039898.47 Azadirachtin 109587.0866 110589.3818 110274.7236 582107.7654 763732.661 608493.4655 2904622.302 2595645.006 3161180.183 1187863.894 1251737.071 1395910.445 227380.3109 73851.62302 135321.9834 84446.57327 73910.15553 74617.17966 82003.53968 81325.60849 76695.50277 969354.1026 917550.9767 969326.8148 Azelaic acid 175903227.6 175447680.9 167407341.5 62425480.27 60044673.08 72698864.8 13011221.94 10309345.21 14110526.75 9673033.89 10657443.71 9866570.601 9639442.49 7823230.909 6538886.432 6930464.644 6768103.813 8658243.469 10904383.6 9769211.501 12883626.39 44357099.08 44182993.76 44349627.88 Bamifylline 73808.34808 78232.74739 79730.22956 60526.19504 60084.81987 115527.1353 335132.1503 301519.2919 421320.7997 3667044.224 4492937.317 4396311.377 3550264.388 2346145.266 2760662.209 2862863.908 3272612.491 4184982.875 3028342.517 5244831.874 4499278.112 2772190.105 2572029.193 2773958.986 Benzocaine 470186.0891 529883.8996 541138.6058 1465430.883 1351210.496 1243338.486 4622222.468 2251623.864 1824952.353 15937819.93 13550516.12 25770524.38 12854445.85 8620673.229 8312032.405 12089575.28 8757455.468 15493085.82 1664257.273 1841498.837 1723158.233 4712290.742 3470928.754 4732237.256 Benzoic acid + 1O, 1MeO, O-Hex 8013200.34 8466160.927 7359495.027 44195663.15 54550031.67 49794283.68 216689165.7 139150852.2 210158620.5 321363973.1 413719870.8 358461085.3 64637424.84 44652754.86 48344138.38 50859728.08 41526861.3 73895667.95 41820537.05 69455717.73 85966567.33 113030743.4 111052718.6 113047156.7 Benzoic acid + 1O, O-Hex 257318049.6 264594526 263676676.9 233587773.8 225723424.1 217553411.8 149855528.2 164649323.2 117240183.5 62126920.14 72748331.49 44246444.61 21797279.9 20470676.28 18554970.65 18232785.16 17394436.36 19811105.6 15232956.91 19430627.93 19860691.09 110347101.9 112881371.1 110332606.5 Benzoic acid + 2O, O-Hex 5315392.275 6664461.499 5067084.458 8277509.946 7612363.217 6765833.509 36481326.98 45670164.41 23064445.01 10269408.82 16754361.64 11273746.89 677977.1892 736137.4332 951334.2645 988563.9614 698299.303 1355436.342 478209.0824 2433410.088 2709876.721 8782369.057 8211100.43 8773911.75 Benzyl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside 5015880.807 5494776.905 5743714.915 1583799.075 1985120.304 2721875.975 443294.6349 432424.7879 483319.0127 434564.5354 544660.0462 187334.0098 391793.366 325291.0633 273798.2795 392334.525 378439.8863 526985.3588 203516.9289 1067002.264 611656.3029 1602682.627 1483928.829 1601717.372 Bezafibrate 3810507.777 1283087.758 839773.633 583656.2417 504562.3617 314299.4444 333203.8597 322937.8802 86024.80706 1271454.262 606821.5742 459528.1059 1130917.818 381440.7576 511548.5316 670593.19 354732.6616 663776.8732 2416196.318 1656584.827 917236.2374 1438547.729 1024384.191 1427404.332 Bisacodyl 1443975.698 1728536.934 1830256.252 49337.07974 50549.03745 62544.23294 49573.38869 47930.65857 51816.78215 95225.72402 99771.22223 93586.56486 59292.36237 65740.99314 85787.06011 101926.0997 76652.63588 83661.65932 589929.1766 401453.8223 558005.4846 298778.2556 374651.8212 290367.6087 Bispyribac 1863109.636 2142845.477 3064700.859 3089288.797 3129811.752 1981818.99 2058382.465 2212432.437 1479382.436 1355811.192 1164181.751 404435.4564 49127.17554 62346.38732 48567.62312 65042.57343 56358.86077 59529.24416 75302.93929 79754.72772 77380.01767 1203468.991 1127294.256 1204374.412 Brosimacutin H 1064386.295 1000353.63 1247276.035 1747855.796 1852621.693 1459344.508 6527748.823 5096756.608 7591425.614 315743497.2 271363970.9 334062556 241888830.4 402772730.4 266465374.7 162455643 250318798 184413392.1 182979592.1 125462081.3 149626982.6 130768679.1 123894879 130435818.9 C12-AE1S (TENTATIVE) 41616618.21 36677650.29 40568443.19 71375405.9 64759473.45 132643897.3 42617533.39 50448930.82 148411572.3 438512586.5 100500543.5 88863129.97 50103349.51 56073434.83 79163778.71 59898613.58 62987583.54 72075822.84 137687641.1 41919517.22 50726316.65 103826234.9 100024102.1 104002165.7 Cadusafos 316965.8231 328665.1609 293799.4728 392391.5971 812097.87 648111.8275 5075306.719 5975127.882 4684976.693 1036511.833 1220769.476 833563.5285 853908.0925 402578.3373 573651.8811 265962.5358 240449.2174 284695.3395 291202.4173 346317.2569 323404.0628 542472.4707 692844.7734 536109.8143 Caffeic acid hexoside 26549030.88 29227217.75 28846075.34 55813974.42 58033227.45 46383087.42 125461267.4 111200668.5 120262257.1 267242454.4 255991559.6 316184413.4 174020300.3 176592480.2 173252192.1 69254841.45 168239137 139106695.4 143094795.4 106183727.9 99834207.08 113247593.3 117650767.8 113056978.6 Caffeoyl putrescin (isomer of 390) 1285139631 1176399471 1436907701 118774486.4 66945643.15 60027558.31 104923210 174886385.4 45581181.39 233701148.3 220686953.9 223959541.3 187660032.9 94127627.49 122904395.5 137774455.5 179497095.6 220785713.6 135211422.6 170392136.3 105787850.3 489655617.5 499779191.4 489907118.4 Carbetamide 29242827.5 31298802.8 29671750.65 3411097.177 2822509.259 3820497.997 136768.9789 162470.2755 314557.6064 244876.6236 123681.859 275851.9137 161718.154 202316.2887 265058.653 567555.7837 444910.6437 555790.5041 31466386.62 23288174.43 21757070.67 19216189.34 18788372.83 19215929.18 Carpelastofuran 497838.4166 609686.4806 489386.5778 485855.0147 1039014.154 680427.5083 1237356.73 1290310.671 1551825.968 1032200.924 1469250.428 1046198.295 203651.8238 845605.1563 208353.6182 367140.0208 305568.9967 184120.2213 229482.7894 110130.861 95786.639 615486.8786 739891.9204 621550.1723 Catechin 5,3'-di-O-beta-D-glucopyranoside 212254.8107 205363.0093 224667.625 111518.884 117849.5341 119347.3215 113693.3589 129060.0153 118640.5511 3267586.985 2640528.727 5120382.537 8175658.165 7919752.95 8415935.529 6069602.006 8156150.361 10348508.69 5438630.75 6754858.177 8737919.23 3661115.245 3528204.419 3670181.121 Cedrinoside 184958.5398 178721.9103 171921.9014 113630.7898 94610.85516 92844.37884 367129.9241 948455.9823 374146.2196 3093541.411 2219417.829 2358504.84 658828.4809 269593.8592 539555.4402 882049.6156 531392.2626 599610.9565 209083.6748 510355.32 283253.0518 483151.0535 408728.0861 480719.6603 Cefquinome 200202.1037 217158.0852 211815.1438 162814.8906 330119.3934 453988.6632 1122585.273 922278.9012 1649639.167 5871177.604 7046601.894 6435663.939 1487864.91 1306696.521 1654727.902 818708.1016 618809.6933 1453031.688 275703.757 772846.729 694156.3879 823050.1764 780046.5231 824997.4971 Cerarvensin 972179.6595 3465988.304 1267840.566 2214205.229 3343855.797 1376445.566 699808.6889 869779.3583 3388307.169 731118.4725 3102032.82 3009590.505 6081657.805 5800673.634 6037052.073 4238756.532 8234850.609 6134896.216 4103279.059 2261476.498 3910223.071 2319503.166 2370836.622 2319322.058 Chlorogenic acid 3739313615 3765155190 3592206136 3633899789 3235264281 2630477798 5069007394 5654220999 4126511045 2805218978 3310316449 2417399749 1422763394 1986996177 1718783250 1995131370 1393122903 1078485205 1597031401 1372274534 1345793194 2967599348 3396257986 2972735609 Chlorproethazine 7456193.184 7377564.384 8467939.904 5444180.1 6576594.257 6267916.298 20228830.45 24610068.66 20712293.01 15841465.36 15914885.33 12860337.54 14359192.78 12686178.21 13407491.39 14012552.36 13491337.08 14028576.72 10989132 14193403.24 11787938.51 11917600.74 13064721.26 11921814.77 Chrysosplenol C 6,4'-diglucoside 172434.7135 350466.4586 212643.661 288330.3043 375017.6501 240765.0941 1640208.228 1238156.58 1180433.152 5659961.238 5741309.281 6041184.646 2113050.84 2009415.972 1964635.374 600746.9192 1800678.129 1053938.45 1724431.18 821523.7771 479595.8592 832753.8428 950780.0812 833437.1155 Citraconic acid 74992558.61 74926550.78 83205356.12 53653923.97 78367893.01 71552426.09 81813245.88 53836624.18 123004969.2 110790070.9 105350605.9 102221529.2 190252725.9 182388037.1 188582389.6 256027920.5 191839453.8 235053817.2 270992195.7 298344908.6 179317241.6 161951403.1 217780191.3 164269182.8 Citric acid 12495145840 13058728579 12942764447 11013703597 10616513835 11689517364 7088277957 7396879149 5532114463 8809268961 9262487863 8020566179 22336604640 21910524728 23508746735 32982477721 30525345265 29889436244 31116778212 31241262974 30119039086 20475680312 20662936589 20472016037 Citrinin 221185.2183 222061.9075 201107.5436 133360.0527 230089.2738 77157.25653 142623.3625 133856.0516 103939.4463 10142337.36 11296079.5 10369652.12 8613659.359 6277564.429 6264243.181 6265586.929 3544682.117 1695015.815 3186868.529 6123564.439 3551029.23 3061815.81 3309474.686 3078056.003 Corchorifatty acid F 222210046.9 200870695.5 210180416.8 33457847.24 25216879.38 18478423.43 7867506.28 8616414.793 7218417.594 4071386.981 2012284.036 2922774.86 4647933.523 2785779.784 1456505.15 760898.5962 780958.6206 3245827.554 41177931.42 53416727.53 84693627.98 49692731.25 49593154.89 49691505.93 Coumaroyl quinic acid (isomer of 758, 759) 109215333.9 109609960.8 78974735.3 298205871.7 246781534.5 180087375.7 139784547.1 89573763.86 70826304.6 32044973.04 33721009.49 18351109.39 16670650.6 36242837.18 22951731.22 20033041.14 14035518.22 16325545.42 28375918.7 18990481.2 21519868.11 55486203.02 60846369.89 56101735.71 Coumaroyl quinic acid (isomer of 758, 760) 606998363.3 181859622 266958382.9 1468269907 1082694868 1064263658 3610051392 3308383768 1875173665 75888922.6 93309483.88 53973558.94 28972954.13 29290595.72 33029192.73 42407455.68 25041503.55 24370532.92 24873687.04 29616635.64 29038075.92 594568001.9 675881711.4 604036393.6 Cyclopentylacetic acid 5089546.254 1479769.881 6382460.718 6480869.546 5793219.13 10696569.48 19081645.04 13712046.64 29229432.34 8006179.95 11778071.99 8270063.255 1112165.516 1247443.819 1466824.551 336338.8208 582123.0558 898600.6748 3213546.416 3372402.504 2540287.228 6641380.538 6295466.628 6655821.907 Cysteine 833522.5457 892342.0447 944090.8182 401369.257 366366.8262 457912.7105 566281.7945 547164.4879 533017.1101 2212220.76 1986748.438 2013817.911 14146851.56 7068964.733 11781486.24 18714824.26 39925180.33 23395032.94 14262291.81 11779284.75 4120048.96 8932108.928 7587993.996 9031311.607 Cytidine-3'-monophosphate 25314770.17 26425407.74 28763814.25 5892055.98 5555268.049 8461067.247 3896250.074 4036159.375 3853082.121 2666595.815 2946155.419 3040913.747 2219447.675 2413182.59 2244129.17 2600821.593 3123644.21 3070050.114 24733118.43 24108444.04 30710394.91 6466141.008 4881484.658 6524463.243 D-(+)-Galactose 550224845.8 482292386.7 498608736.5 764026387.4 602623799 719425242.9 1684108801 1753375509 1875347900 1286614661 1253382127 1493364890 1008840404 1050848811 578982636.8 2391743374 2295311226 2824222417 2940938964 3624225921 2441637808 1650925576 1570578785 1653219139 D-(+)-Malic acid 3076966333 3167281376 2644128886 7120665664 5643105317 6471453733 7928022483 4473243030 5773217240 4530948605 7265424939 12265713382 3033164577 3457040031 3289319520 3171304493 3330264618 2536210776 2502442105 1689226006 1984483762 3734308703 4096791159 3750145058 D-(+)-Xylose 4934856.978 9223923.13 9398797.039 19326857.34 19900165.65 18482739.54 11931326.13 16798016.02 20407656.72 14769926.41 16322485.52 13326658.86 10267606.37 12759292.41 8764610.309 11754077.98 10134493.77 19122199.78 20830891.2 12816480.59 11217440.63 15059041.03 13428619.49 15002309.08 D-(-)-3-PHOSPHOGLYCERIC ACID 2418502.308 2570475.627 2614125.582 5558413.908 5149920.364 5725456.703 35515825.26 31222688.9 36546667.52 14150726.73 16250660.05 39018684.31 19338567.54 32140119.75 36865786.86 4961836.059 6580167.512 8675860.495 4522218.792 4865327.051 4997669.097 5321596.032 4668854.05 5355902.479 D-(-)-Glutamine 259473153.1 265803506.9 290301561.7 216605936 334096979.7 345497931.5 241752038.9 225863114.1 292818770.4 557463116.7 616798623.5 418000053.1 506168264.8 399296643.4 300502568.8 571439223.8 500306592.1 424804184.2 322086291.6 254945217.3 351359658.3 310015548.1 324312101.4 310175648.5 D-Glucose 6-phosphate 10692114.7 1954077.092 3182399.672 45866757.34 55566026.41 46351027.9 94514531.6 95304146.38 85368296.1 88524083.41 84987397.41 55949833.25 101118580.9 74367290.08 73177801.67 51000989.95 54882790.21 83347124.12 76982080.28 129473079.3 91007875.26 50895286.44 60659408.24 51501780.81 DEOXYRIBOSE 40561660.57 42094022.29 40826017.7 52063655.71 54553252.84 52762363.24 34164533.28 36998915.86 34457536.61 59957803.25 50790158.18 48281151.34 35043133.02 32046700.03 37346228.91 28813073.18 31703838.82 30502114.15 22326757.31 25496253.12 24326009.81 38861078.64 38767104.27 38860138.75 DL-Lactic Acid 171253073.4 157676653 178619182.6 103617831.4 153474329.6 250915897.9 177425391.8 190825548.6 180078022.4 350152275.5 237115781.3 400636184.5 646141902.7 549757569.1 306112851.1 651808873.4 564520470.9 648945391.9 665843897.3 780064497.9 1584002831 884858403.7 667712524.2 877962151.6 DL-Leucine 92017426.05 98202821.18 91607538.94 6298890.868 6085011.345 7146382.32 4570352.79 11793020.47 3977777.769 16089570.16 10669978.48 13991309.67 11629856.16 4518934.793 9013078.999 5389159.818 6205100.385 6599187.402 24679375.68 19868665.89 29271276.81 21197748.82 20938132.91 21197868.08 DR 30 327218.616 296530.3877 288522.8047 221974.5781 216162.8408 219918.5295 383966.9598 327409.98 256820.2506 1835292.949 998645.7383 1690675.94 7740464.97 4268335.009 5647108.187 4620928.662 4915002.955 8806749.74 6009220.905 8533603.806 5086570.064 3137589.563 3008757.98 3137231.03 Davidioside 4661387.651 5187853.095 5046760.003 5738908.711 6228147.081 4938245.27 15303909.13 15216615.94 11367776.51 35924090.54 25523364.54 20690723.2 17375650.16 14649288.57 13212323.91 15125977.58 11107825.26 13381922.15 15298430.26 15746565.34 13968848.97 13214667.29 14835396.15 13248832.85 Dehydroascorbic acid 219228954.3 230200228.1 210052818.8 310835243.7 263916919.8 268467733.8 275132351.5 269979875.5 241687392.4 467159888.3 471193597.8 707378941.8 359788754 434217882.1 370230308.1 583045275.1 375780489.3 486732379 428231882.9 439638190.1 447136937.9 311591210.2 307458300.6 311584192 Deoxycorticosterone 21-glucoside 85641.15844 108368.8936 69771.43231 95493.05797 588128.7041 1061349.079 67721.09301 150404.4322 179163.8808 261173.6703 563954.4805 3768454.097 65172.47982 712318.0483 411769.4795 2197157.409 365226.9093 536099.9616 501068.4173 143618.3303 359889.9054 590887.1442 543615.0932 593083.0114 Deoxyguanosine diphosphate (dGDP) 3146816.833 2956649.535 2885196.58 48962540.11 63896300.14 49661856.44 109430991.4 66513426.27 69398596.6 90633948.97 81777995.28 76384290.27 87738551.29 54086467.14 42451866.25 152575702.2 147252445.1 54674697.49 5262208.202 14696250.75 4447023.75 62492452.63 67562628.04 62821126.66 Deoxynivalenol 379377.1799 292218.1754 567011.8425 6373232.186 6445003.464 5433743.637 6125840.635 7005760.413 4199320.522 2054903.341 2075294.406 1229156.614 175378.2674 412116.8558 203649.6709 259433.8315 321385.8912 390807.6218 216189.3934 300385.4565 286493.5615 1447516.047 1494852.301 1444765.472 Diacetyl 56110282.89 57131820.66 58342151.74 40502687.26 35235424.73 59741416.7 52616520.15 68748078.67 56662225.62 52367879.37 47682113.28 58808250.05 41305336.14 43592305.82 46784073.17 80821863.35 61328352.19 69710584.42 94246066.7 128459482.4 127834379.8 71618965.16 67074178.73 71840252.4 Diazinon-Oxon 1304719.027 1368581.702 1993257.621 115012.313 106377.467 105431.171 88206.73783 80992.51502 73949.62301 312492.2934 475073.633 351732.3784 193608.2606 114875.9972 143474.8232 61413.77002 55998.61385 57428.90669 79804.19791 82563.31191 230611.748 807521.5794 804813.139 807483.5946 Difloxacin 30336140.77 32211208.79 35041224.92 21655515.74 19496151.36 28297473.38 2449333.219 2360585.827 1948044.134 1837340.933 2138632.918 2613079.263 1584419.82 1760180.617 2692358.067 1330617.851 1547766.25 1582701.484 17201895.41 15790298.5 19282412.77 23361694.59 26006970.17 23362585.97 Diflufenzopyr 616021.2098 585468.3919 332218.0837 288496.685 547191.173 439404.8812 3273722.003 2523338.7 2716530.068 4344476.633 3598383.415 2567834.871 3267548.502 2237280.687 1993138.479 3007680.079 2041253.193 1644803.424 2029580.098 2235275.739 1633356.136 1368304.784 1673934.624 1409772.36 Dihydrobenzoic acid pentose 3728366.926 3410887.769 4733125.035 11279812.07 16123086.14 13850916.39 14861096.81 18248230.54 12126681.56 23034677.64 25273660.35 14251215.9 5697506.152 7690204.82 9171293.481 10428705.66 8004063.136 9581885.351 6872921.75 5528861.375 7465103.174 10551189.1 10252524.05 10562196.12 Dihydrophelloside 1218845.887 1263210.064 2211307.789 969386.4353 1532704.108 779841.834 1185410.109 642805.4694 1435095.354 7881163.909 5676918.605 6541326.516 10464099.58 13342432.17 10805373.75 7082937.334 8527391.22 7096103.222 8473387.174 7224049.641 6836748.384 5490102.075 4422823.626 5453563.32 Dinitramine 13164050.3 15364804.06 14700795.55 2549606.416 5349866.615 2618726.944 20353854.03 19662167.77 34442729.77 24248318.46 31870442.82 22272093.69 23036806.56 19039258.39 18215727.43 16254406.49 17386775.63 21457903.55 19334543.93 25040357.79 24736830.47 20345164.45 21065871 20334494.57 Dodecyl sulfate 152839636.3 134224068.6 159870921.7 157065965.6 149748616.1 202776946.6 112533847.9 187236738.1 255639961 621755581.5 168780919 176930982 114719308.2 132292161.4 180059699.1 148856396.6 173885816.7 158480641.7 282786721.1 99005272.45 110981807.7 211619610.7 207124692.4 211843311.6 Epigallocatechin 3-O- (3-O-methylgallate) 524837.7483 422329.3514 373152.7917 180704.0548 170090.3973 126491.294 279619.5699 258157.1991 177003.8973 2002888.079 1750543.317 1662594.12 2100217.61 1719845.385 1615269.602 1308809.611 730542.6048 824790.1454 573773.3335 753363.9108 310551.5299 613539.3221 844936.7489 647561.7333 Ergocristine 141960.3026 141721.1972 143279.6523 1316405.221 1745485.017 1456553.933 1548513.998 1329830.961 1357142.376 608736.802 704605.4803 525829.9883 303016.3651 282553.2536 224789.6899 112046.0571 250919.773 187944.0647 101632.0373 113888.2804 115364.8953 556938.0628 541348.72 556905.9547 Eriodictyol 22717192.63 23441712.17 24735642.18 373957.3877 396293.3133 411499.0188 371037.8963 390797.5439 396627.1457 819054.8592 747088.1606 490142.6644 476961.5177 318964.1893 454221.9579 259799.1103 258197.4108 633509.1556 313237.2818 448585.103 992118.9842 4714166.014 4661605.396 4714876.198 Eruberin C 9526940.097 9346432.165 9559648.266 4694564.893 4950095.775 4134290.577 3322350.684 2773575.662 3229696.13 9742317.701 9991035.307 8021769.077 10512561.1 12139901.94 10584940.46 4035482.484 7755374.38 9531890.832 11050176.72 7039955.94 8446428.338 7596269.971 8169355.433 7626299.875 Esculin 640392.635 676846.5429 647145.23 2009068.99 1861932.427 1436296.323 4096224.395 3376748.876 2245377.104 1417841.395 1506452.831 796671.4496 570431.5474 434419.2936 493469.469 1096272.521 997033.6986 697833.8733 710587.7616 436677.4808 276592.7775 1076941.113 1008581.404 1074462.812 Ethyl 3,5-dimethyl-4-{[(2-oxo-3-azepanyl)amino]sulfonyl}-1H-pyrrole-2-carboxylate 34765822.91 35012499.75 33962411.01 9328583.292 12346205.17 12519283.3 30825214.75 34282773.88 26123516.44 525796.0765 983728.8565 509547.1153 62892.64365 55642.74995 55815.68612 80696.2371 71077.66603 71519.43873 104470.7184 104867.0482 89892.55838 12760932.41 13165224.76 12772794.45 Ethyl Loflazepate 924698.437 771854.6868 762235.1881 350851.4688 313923.2353 268777.1128 7071898.854 10013421.96 4972460.031 2518718.577 1581151.102 1255977.316 178497.1371 231817.9243 222087.2715 196631.8419 188838.9527 214370.7253 252573.2938 253049.9674 225389.7824 1167748.642 1332899.007 1175964.462 Ethylmalonic acid 74248251.84 69914002.94 70035605.67 68740372.9 67816349.22 61614293.06 52472791.92 50913503.07 46572698.23 46161453.64 44815160.84 33466339.3 25425318.85 34656981.44 24078342.92 54268022.18 51394650.81 75184003.13 75024675.4 90927944.43 143878607.9 58812671.42 53089945.03 58686894.19 Exiguaflavanone D 3879468.309 4127634.572 4317488.49 1133549.655 1831767.381 1592646.827 568761.7453 232431.8819 305951.5191 128136.3915 224807.0606 148429.5831 1031276.411 600288.6103 1585668.865 651057.4881 395866.1125 926702.3178 2278977.587 1658147.745 963856.5938 2244618.333 2613641.142 2246658.481 FA 18:3+2O 183371565.3 175929897.1 187432209.5 54493412.22 43465279 53788182.89 6683429.281 6844575.906 7229565.138 3769654.864 4339798.26 4359946.663 1343460.47 789527.8637 1084573.402 793324.4421 1000674.915 1438908.406 15627673.53 21284682.82 25212209.23 41598745.06 41241027.91 41601398.7 FA 18:3+3O 4421105.988 3826072.097 2626093.189 4483519.651 3077945.899 2199728.278 345350.3655 328370.4246 331591.5968 444820.9162 435208.3295 337251.6177 264117.6463 274505.2716 232750.7798 288919.9113 259671.9526 254918.3324 15931651.42 14491178.39 21291958.92 2866763.787 2691317.173 2862648.043 FA 18:4+2O 14928533.94 16779657.9 20365622.73 4357340.32 4857713.685 3618111.321 3846861.322 4516268.688 4632603.645 2332294.075 2863719.344 3208340.091 1950306.087 2610496.973 2738713.226 799979.0969 816959.7388 1098108.71 4811504.425 6770201.504 2316020.93 3073748.353 2470970.429 3156584.13 FA 9:2+1O 2561910.079 2699434.123 2566746.07 939581.8723 797550.8833 872221.9977 265698.7636 278018.441 622708.4965 235450.1733 337154.5918 185071.4749 340584.1038 140515.6512 220237.1763 106712.2826 123044.4935 83027.57859 166243.0253 109765.8513 235671.8827 682557.2621 692933.0328 682425.3113 FL2F3GGS0001_a 198624.4419 156992.0283 183426.9248 76326.56874 65516.1239 73073.89044 250922.8949 55003.7428 124216.1727 2554440.142 2669641.472 2393888.214 3059798.009 2046102.506 1858163.758 2246179.958 2462193.086 1746818.769 1061226.504 900185.7648 1337220.494 1236244.266 1031137.633 1214421.214 FL2FAAGC0001_a 173413.7414 195501.3164 183175.2946 1591769.191 158330.9402 1823854.457 2415241.102 5296282.65 1984406.023 9396512.81 4846155.034 8906777.769 6521617.781 6482371.495 11062789.5 6487007.506 8232775.592 10521401.41 5388420.659 7784189.996 6570583.825 3928014.993 5046713.542 4017882.684 FL2FEGGS0001_a 12170983.1 10665189.29 8603637.946 1615041.772 434348.9925 591819.5372 645484.0603 967010.4205 968975.6367 1546408.59 677516.8056 1482677.784 1205364.38 1258249.528 1236225.483 524710.0885 1943986.052 416871.2173 14551741.27 10340307.58 8539456.435 3598926.082 4482666.616 3744668.079 Famoxadone 2574041.3 2759190.393 3198455.429 1273151.978 1607267.346 1026828.296 758939.7017 929390.5729 912965.8293 2439727.823 2184263.832 1975763.788 2510723.756 1297582.312 1282956.724 2266829.749 1684505.878 1871749.405 1578869.718 1870218.694 1631890.228 1890678.289 2307132.428 1907729.911 Farnesyl pyrophosphate 295018.9965 345813.1813 332948.0447 278813.5362 285018.3676 330583.2264 180180.7056 189449.2631 213804.2416 1439296.599 2789752.622 4395574.831 3061892.182 1463467.403 1733113.523 3148859.042 4399977.423 3311017.623 2709409.823 7727940.812 7716502.93 2145076.806 2199551.439 2139858.437 Ficine 3792214.511 4025514.528 3495683.928 56377.76961 52118.29276 59585.20319 55306.05985 53468.97578 52224.34175 52588.81361 49192.76681 48743.93473 61438.6343 50524.82586 52552.60772 74208.45515 71667.82042 69431.92683 1462146.978 793699.4585 1015398.096 787353.8061 725753.1357 786079.4929 Flaccidine 9804621.62 10175854.08 10354328.45 31901467.16 37591941.53 33744719.39 37689830.07 38412706.8 43026419.18 40063860.29 45156145.36 47127612.71 25466282.33 19100833.33 22680022.91 28556047.97 24258917.62 21610779.36 12341669.17 17472508.18 13770437.77 17746941.22 16974985.72 17761459.67 Flavanone base + 4O, O-Hex, C-Pen 188086256.3 176670406.3 171567098.6 136413904.9 133803835.3 145332698.6 190004800 213543508.9 137042045.7 74061409.75 89033039.92 57048180.64 13756353.22 13591493.34 12275237.01 8979646.813 10430297.8 14182372.12 10884000.37 15535573.15 8788167.989 91876329.63 100881065.3 92092943.97 Flavin adenine dinucleotide (FAD) 3112010.421 3431396.8 3563768.11 17441413.79 16463062.84 13302243.53 17037803.82 19075667.2 17059228.61 11975128.14 12811855.5 7699503.477 13585180.94 9567319.075 10894523.98 29985121.4 21687287.09 16999873.68 32121842.33 31925889.29 19385968.4 13599757.11 14841961.86 13673743.8 Fluazifop-Butyl 4793446.494 4433169.319 4537492.577 192455.2346 97814.1241 176736.0484 76126.96321 71117.75116 66693.22252 75083.14309 64523.10393 62880.60971 89738.83069 67061.82381 68021.77448 102903.1661 93305.82154 88740.89845 633441.0178 447336.2508 470668.773 798240.9766 805670.8882 798661.4002 Fosthiazate 3409349.333 5302249.56 4498422.711 2704370.791 1808103.328 1029388.779 115917.9307 110494.8458 197535.5712 82523.32496 79275.81879 94640.90974 97739.26006 81076.87969 76359.29324 181703.0701 133976.1785 116324.2073 211559.9226 155115.6021 223056.8315 1025099.626 995584.275 1022232.424 Fumaric acid 202234275 208405916.7 207524954.8 459870748.5 400330136 503709099.9 519316184.7 463959105.4 447651173.2 625120633.8 949333578.4 640279169.2 322315293.2 389104396.6 376505184.1 374025490.5 385081878.8 381168083.9 374846146.7 379621008.9 352356422.7 295730979.1 280846292.8 296202769.6 Furostane base + O-Hex, O-Hex-Hex-Hex 337419.2303 464900.4503 312219.6093 210381.2312 211733.4759 230600.2902 136781.7117 156728.8448 117933.5533 278489.6188 143112.4805 436591.4877 3643395.417 8229706.418 13345057.87 1510308.144 3288475.351 3595578.603 4833591.915 1924891.739 5438975.845 2829930.903 2938111.42 2836339.23 Gabapentin Related Compound E 6578025.943 5100450.054 12408367.27 7782063.276 23013708.85 27171195.83 5336312.832 6499127.251 364686.1365 4707847.424 1140555.692 287920.9388 3119224.757 3468285.602 2441253.863 2762837.82 181014.0161 1735959.696 3011634.61 3990046.954 3316278.246 4488848.055 4617673.998 4486235.836 Gallic acid 791071.2894 338500.9936 720335.6418 1341990.393 718070.7417 1603748.235 1425773.832 1364310.516 417771.0213 2940951.992 2986744.464 1583622.095 1194455.482 1531584.985 1773326.648 1480111.005 3838434.008 2096801.016 9104803.15 4519495.583 6972860.224 3326016.154 3841959.745 3339042.174 Gallic acid hexoside 155729.4674 182549.2349 219999.6212 2863153.968 3277952.168 2731530.521 2657160.345 3308648.563 2406923.041 558202.2252 619629.5969 323082.7044 106997.4521 134876.313 142709.5668 60716.07473 71587.02427 70237.77353 97535.92733 106267.0694 105755.5506 734771.8224 710044.3255 735523.8579 Genistein 52540823.11 46680431.26 51032158.42 344175.4867 358983.808 355295.5827 322940.5286 305505.7652 321955.7881 445459.5897 426475.438 389218.9674 268415.337 304786.5071 230216.3303 329816.9258 347882.109 268123.5611 342515.4348 194503.0271 204639.841 9506481.899 9787324.677 9507071.814 Gliricidol 400041.9537 353872.9002 290174.9356 33335033.17 18064642.45 25558395.83 17394014.03 7100398.081 9111601.06 735530.9819 1210163.481 787803.3747 102707.8408 101779.9689 76934.48426 137394.5701 113343.2053 105725.2131 146210.9584 177535.8608 167478.0873 2435797.09 2640733.869 2444399.825 Gluconic acid 474749501.5 474329205.1 485529770.4 795143639.1 838114326.1 750099755.4 817842234.6 778587931.1 681687550.6 718124904.5 818574133.5 805663131.1 613619744.7 689302771.9 655148420.7 581899824.3 554771174.3 586836892.7 631104375.2 604834054.9 608527946.9 646352409.3 634322598.3 646381624.3 Grossamide or its isomer (Not validated) 15287243.14 12220333.45 11909814.05 4868574.744 2907001.755 7305891.101 193145.3823 287576.3493 509899.2848 1288513.513 1933701.647 2584988.413 1589653.237 2810450.28 2024874.769 2449439.594 884505.3057 2129996.231 3850001.482 1240746.284 3194545.72 3479743.03 3277437.922 3469211.9 Guanosine 1602336130 1655555223 1615880835 469702180.6 407146488.4 479630674.7 38734651.15 28953981.34 54924828.48 33456360.97 26354592.49 28753536.75 19786237.56 16308382.93 16968779.23 11332470.28 11462188.25 9180965.953 237188051.7 159359442.6 230216959.2 598353561.2 599817555.2 598352329.9 Guanosine monophosphate (GMP) 30652984.08 29304043.6 25948757.12 20671388.1 18788882.25 19338882.31 15263541.65 11503195.99 13177025.78 1435648.302 6199563.225 7726635.759 2024589.801 2400547.441 2700777.18 2059997.7 2372196.357 1885309.868 40746471.96 11418132.03 44265825.11 16055445.36 17004746.57 16092786.03 Guanosine-3',5'-cyclic monophosphate 117562049 111641863.6 100952828.6 43734541.12 46059102.86 50331030.8 1000661.761 863480.4562 1423305.316 1117198.116 562253.0856 921991.8828 440549.9565 332958.7095 492259.9306 614635.9889 797266.57 752210.1486 200885801.1 280028962.2 205422280.8 61672477.25 61617918.85 61671869.62 HT2-Toxin 3169016.465 3191746.402 3316710.324 50499.36775 45942.70635 49263.70852 44857.14668 42778.73351 38061.68566 101932.5903 96466.47999 80352.46281 81282.24685 61853.94833 73190.61512 101372.28 75651.321 65908.34319 96666.42717 108301.9723 114752.3069 673777.0774 773023.4918 677650.9935 Haloperidol 17188437.75 18372913.77 20050404.25 10926561.8 13250240.09 15639564.83 3417055.094 3573115.109 3943497.722 8224249.281 9237355.287 8866316.992 4854769.042 4582082.265 5167690.897 5345938.814 4201020.842 5177676.564 10354972.81 12166223.23 13366811.97 11803256.31 13193891.28 11735295.39 Helilupolone 1851249.411 1648342.328 2023582.506 54806217.37 121090994.7 87085669.34 16254408.79 8223442.224 4466514.248 1056114.551 667276.5825 774637.287 419946.9389 409491.3791 447136.6636 428213.9242 445183.763 453878.4305 413697.7489 452375.679 470903.1261 6139055.462 5892654.843 6151770.359 Hexaacetylpyracanthoside 602181.7082 607936.8967 618116.5087 501429.722 469350.5755 481297.7641 12057021.54 11217848.26 13511734.42 21675275.38 22183189.2 20624967.99 14832123.7 19987423.29 17972932.56 15823010.08 13836365.95 10639251.97 12517694.71 10810349.63 8687208.002 11917525.22 13533558.71 11898233.86 Hexadecanedioic acid 3249447.317 3232697.642 3538992.193 611826.3878 427727.7878 610346.747 7282139.331 6591734.495 7573566.873 5358963.808 7111287.877 6458948.856 2431090.202 2825379.286 2273627.48 1802817.667 1882213.107 1829372.924 3671283.862 4035305.097 4474137.753 3908558.216 4048509.228 3908226.675 Homobutein 4-glucoside 206420.34 226423.6695 254616.9297 126909.6398 169732.5824 271564.5842 28020707.5 28684424.16 31504566.04 15536148.36 21566995.17 20678329.81 14018787.81 8654745.24 13552118.13 17087751.47 16237570.2 22232954.36 7940062.561 12753063.03 21780966.97 13678079.36 14598868.4 13661212.51 Hosloppin 251356.724 262348.98 196775.1514 143103.9174 149084.4908 137400.8309 376713.3949 151623.7402 487508.5295 5453293.733 4218161.341 8723662.8 7554144.326 8221512.008 11494110.46 11703362.36 10703847.96 11266802.34 3010926.333 6128166.739 6377757.971 4254367.375 4311074.647 4254963.723 Hovetrichoside D 6080816.329 5354981.031 8975590.523 9931933.902 12653567.61 11534994.37 20853588.8 27493165.22 13984823.58 9695764.016 8802339.393 6465797.122 516276.7775 964381.7347 418900.5967 506267.1209 686988.9594 373309.4855 540046.9446 632574.8268 458922.7366 7392474.418 7407974.734 7392194.326 Hydroxysophoranone 7069126.15 7734163.752 7576836.578 3833520.384 1865267.289 3206009.49 115912.2925 131158.5058 170478.2153 105029.2525 106694.3625 97040.93877 103270.5537 91009.118 97131.23834 105801.1463 100263.3095 99608.36124 14878385.66 15063409.71 12307202.28 3473474.635 3780512.24 3485576.758 Hydroxysuberic acid 20987986.34 21712354.47 22435947.55 6428794.217 6287876.648 7225703.454 1017515.732 1098724.547 993484.5069 1243970.482 795472.5592 1716527.184 620651.2152 429997.2258 391173.2798 721082.541 341043.8298 240101.2635 668803.5438 1812497.708 1401077.306 4141114.992 5047802.081 4164537.204 Inosine 55764773.42 57554705.93 60987939.05 11454716.86 11361611.58 11500479.98 8087404.619 8945004.878 6890600.81 6067347.283 4454018.484 7887319.259 2765831.081 6809280.475 4829992.502 3397534.914 2287245.235 4958141.535 7644996.526 6893792.272 7528216.837 21950222.3 21973252.78 21949307.96 Iprobenfos 46787143.29 48853654.16 50707394.27 14809619.71 13423240.92 12680273.76 5995170.378 6747742.722 5507670.992 3370489.135 3881161.675 3006285.166 778328.9502 839467.3302 892957.5137 403843.1857 259977.6194 343996.1964 1143937.993 720153.31 1157474.165 11624632.42 12065554.72 11628940.48 Isomollupentin 7-O-glucoside-2"-O-xyloside 8173995.26 8919245.706 6035733.053 16994196.47 15694543.11 12539734.03 50611534.84 46590836.74 30489982.12 77818479.07 82305621.26 80569682.21 26896122.7 37114079.13 31320326.36 27680998.12 25008785.04 17283179.7 26415644.4 15085799.88 15788357.64 33891932.44 38909610.25 33779981.23 Isoorientin 4'-O-glucoside 2"-O- (E) -ferulate 2487109.244 2849010.215 2633291.512 5547323.045 4189028.266 3832493.944 14150029.14 24187574.34 9618050.311 389674.8655 626149.3254 211152.9273 78691.68898 75982.56825 75224.32985 93010.08338 92657.20406 96660.40193 107349.5713 123822.6174 122991.6176 3238424.237 3338854.999 3236400.364 Isophthalic acid 10877248.52 4345445.997 4663144.73 4020202.893 22657246.45 4742624.145 8285710.476 4832499.943 10943652.71 23760909.07 69887354.19 19283862.45 32435458.55 15376983.78 17216410.97 22101466.39 16377085.97 30251004.27 40635960.6 24264270.35 18483054.32 7941602.274 7053962.293 7911652.632 Isoscutellarein 4'-methyl ether 8- (2"-sulfatoglucoside) 405331.1097 430882.2527 434739.8792 331022.3208 355059.4853 381874.0727 224312.3335 278837.8009 264340.6685 1133323.779 765146.8918 1417548.865 4302972.383 2371952.067 2705293.75 1951298.112 2054249.659 2357059.845 3765746.859 7603104.875 7557520.198 1592129.34 1739449.551 1584784.092 Jasmonic acid 1537650.255 1560885.13 1590638.141 5551260.306 4563036.119 4716110.083 148923.2455 109719.9621 93231.76514 91044.54965 92452.50906 90246.31153 92292.43757 78601.7927 86419.16773 92825.82558 82596.63203 91948.63344 132609.7474 140616.2377 122436.6213 564413.4713 462053.1109 564799.0612 Jervine 8325273.113 10181433.56 10026644.65 154599.0029 146040.3327 157518.6644 138100.1825 125301.9409 138381.9508 125007.5504 150312.8862 131992.5934 108999.9237 108303.3537 121424.9668 105612.9735 111780.9366 111269.3354 108828.2496 112157.0341 108974.7794 1715554.937 1698073.875 1716369.243 Kaempferide 3-rhamnoside-7- (6"-succinylglucoside) 2342206081 2298223437 2447504159 1753146685 1363696496 1170626120 3437837248 4189750503 2615052771 1043350955 1597905535 858071391.3 263585877.4 532801972.3 413687861.7 535255709.2 269807331.7 178488900.5 340397410.4 275772913.6 297847937.1 1339451086 1605730128 1338061688 Kaempferol 3- (2"'- (E) -caffeoylglucosyl) - (1->2) -glucoside-7-cellobioside 2338518.258 1053646.607 1239495.558 1747225.212 1538735.358 1227352.27 13184221.2 21692319.17 10933683 12307384.53 14797027.31 6355540.47 1105620.183 1148269.374 1076014.337 1470102.886 897777.509 555143.0484 1296839.262 1445001.078 1324579.085 4566002.473 5608248.391 4591667.63 Kaempferol 3- [ 2"',3"',5"'-triacetyl-alpha-L-arabinofuranosyl- (1->6) -glucoside 8618178.068 9841239.98 11970579.05 1004133.377 4350487.764 1764038.207 81645570.78 37464021.57 32915724.18 7586497.426 9567352.388 1037549.461 206122.0059 138980.7345 328754.4001 296967.5069 154371.48 175525.1865 1923979.891 209476.0793 216355.4898 9873303.063 12232200.72 10054672.72 Kaempferol 3- [ 2"'- (E) -ferulylsophoroside ] -7-glucoside 7282369.168 7890914.795 6558784.114 2494836.919 3613172.077 1439903.206 4243845.346 2489791.699 1613073.406 393252.2704 508530.3076 372264.3009 113080.3308 110537.7058 101779.7028 123734.1305 109338.4735 101712.6098 615930.2202 1930888.601 1163330.123 3766348.023 3542916.189 3759568.178 Kaempferol 4'-methyl ether 3- (2Glc-glucosylrutinoside) 125612.608 125184.5993 114488.8007 64853.65332 163439.5067 79231.65446 197209.4116 248530.1307 336541.1096 3803222.943 3211533.853 1752236.311 592118.905 663725.4495 590644.989 1212496.92 714332.7428 693493.0631 595988.0561 864992.3216 405353.1655 947750.0125 997394.8246 945069.4123 Kukoamine B 35436745.6 28840578.15 49480411.9 149174.6731 166980.7912 126477.6398 77549.52026 84886.32578 77246.67201 32616369.41 33859192.9 23577100.22 42077352.27 64796962.86 67820825.9 67076913.9 31055607.08 22125309.65 16901802.57 6964170.956 15105783.4 25987815 27575324.34 26049995.02 L-Citrulline 6307590.663 7319149.049 7068445.145 24532186.27 54805768.46 32512658.73 16178477.98 16797162.63 25730610.78 20701117.52 23723700.43 16194565.9 17137710.39 17787816.08 13896802.14 12278746.07 12037543.27 10269281.68 4369272.041 1854524.556 3235882.119 13016604.21 12177862.99 13021822.23 L-Dopa 5377334.184 5891872.397 4480050.862 979036.6365 690354.5256 590764.8136 183360.0625 757629.2519 288539.5812 1238926.974 411551.3571 813824.2488 1158561.286 690341.9225 713101.2725 1530943.547 1453075.988 2772007.7 5147716.247 5280258.314 5009234.207 2504847.348 2229915.231 2503309.686 L-Glutamic acid 54497679.35 54977314.59 66020214.58 156861338.2 181924494.9 158090215.9 327212177.1 306913698.5 256119812.9 321860665.1 348600444.2 404106438.5 347850797 304323478 312137779.9 255922468.1 264834061.3 277324609.6 25999623.71 10483453.72 6326573.237 177367619.2 183027157.5 177286742.1 L-Threonic acid 70492676.99 74890707.88 79502799.62 356368371.3 227861341.8 329394045.2 78119974.53 106339141.4 56243749.95 87437858.83 102917696.4 94508224.44 69555635.65 101776135.6 71792498.34 51487226.3 48779834.39 63409962.16 38327528.87 50667498.38 43900907.95 68263871.94 66027293.95 68366220.18 LPE 16:0 177399453.2 181309188.3 185482549.3 93699123.62 88631175.72 104854848.3 126881067.3 120366150.6 101866363.9 82396556.77 81687697.06 95692579.8 48092661.87 45687934.34 42776576.78 28591889.25 38099104.81 35534793.49 69291710.29 22547488.05 44236794.62 88710393.52 89487036.42 88700666.35 LPE 18:1 4568190.764 4068970.778 3171359.237 11456524.07 10223702.69 11107099.52 18424280.92 28562374.1 25471956.59 12636512.21 15383154.83 15512720.12 9969289.215 10548566.29 6987038.592 5933963.577 5506766.1 8188120.704 2732187.141 1726484.644 3805707.838 11607314.45 11824708.71 11604566.89 Labdanolic acid 1755130.314 1578076.512 1733288.151 3615169.029 2250076.322 2417148.638 115507.6824 106763.4211 108016.6003 104329.1697 118974.9752 114054.8303 104224.6564 100192.1972 104318.231 107834.4747 108451.1295 118208.2163 112826.5606 128935.5094 130289.5686 413186.585 384035.3994 413193.8503 Lenacil 20111481.99 18720978.09 16881871.22 38106405.76 39104221.13 25454161.75 85209000.62 101235904.1 68920478.56 52633556.85 58409386.55 33604583.93 11217202.02 9697375.719 9617281.833 7919157.819 10563504.37 9877094.002 9239216.677 10315721.95 7477881.935 28903387.49 29731085.63 28916782.86 Leptosidin 6-glucosyl- (1->4) -rhamnoside 326039.8777 340739.0365 303422.3219 2858182.087 1813199.477 463140.0862 14688507.62 10658447.47 11283749.95 33826162.5 30480061.63 20300450.52 2734574.108 4192151.016 2927085.901 3964447.133 3131132.11 2290344.473 3205580.878 1783978.101 1870209.358 6848257.432 6736481.505 6846479.409 Leptosidin 6-xylosyl- (1->4) -arabinoside 7609981.022 6971190.468 8102835.523 3107390.831 3294316.04 3293925.818 2815083.649 2732166.623 1354930.752 664988.8781 584514.525 642712.5768 198697.0733 206022.7176 193659.2131 207633.9574 225254.8708 220336.1852 187131.3296 228002.8834 209263.5694 1806458.841 1593805.543 1841708.821 Leptosin 456401.391 413993.1539 374432.182 1424307.388 1579273.262 879084.1649 2340775.577 2810094.742 2253441.163 1773619.154 1788820.223 2288661.962 2416755.71 1704722.99 621363.6532 4335571.663 3776908.22 2835499.871 4600120.717 1996315.956 2842121.359 1919857.199 1747425.518 1908658.6 Lespedezaflavanone F 35796312.31 36635166.16 31741585.15 12334481.21 9625165.804 13126288.8 412730.5986 846696.2192 463059.0193 351995.8189 310509.0244 232457.0438 282636.5242 250079.6791 246661.4916 253414.5144 223742.9103 215389.3144 972387.741 1489402.288 1335213.85 4465466.284 4408754.646 4461251.081 Lethedioside B 466842.3085 413280.9576 430364.4649 327139.7261 281390.4933 272443.2999 31655416.5 30233078.6 44828649.62 329121248.4 235469046.3 250546541.3 308297532.3 302530176.8 319098079.9 165628852.9 174964644 179068562 208993114 160976398.5 95198394.76 66816841.27 80897216.68 66536562.99 Linderoflavone A 1414553.706 2929021.269 2122957.349 1612724.324 3673054.548 2366324.527 1328289.918 1537198.256 2923212.046 2123556.837 2423718.462 2826943.979 9104717.777 9019197.925 8507113.306 7631340.744 10618590.08 8235755.978 6645975.501 4207662.548 5738299.199 2746205.085 2568964.51 2746334.661 Linoleic Acid 3461735.815 3905092.65 3457434.529 1965656.928 1277839.246 2064891.283 174173.8846 178166.8947 163109.8886 101337.5721 109125.3184 92167.4721 99488.05892 93455.83455 90806.29958 108598.0964 98600.87831 100329.9867 5384008.075 4747850.579 3931492.324 1513491.011 1404559.055 1510791.746 Linoleic acid 77973923.49 83340667.94 80039552.55 19828560 13322086.87 20546643.58 2192982.057 1777714.143 1115296.621 1364057.865 2033629.433 2338079.668 566784.9118 566547.4644 1106821.044 353296.0131 454318.2252 498889.0946 9619095.097 7729470.034 10191775.96 14858093.78 15072407.38 14857948.44 Lithosprmoside 120441850.4 134967316.1 126947782.5 336542724.2 270832045 230783371.2 38433401.47 62169184.51 60263548.2 17079385.31 20932075.16 16938178.66 2864574.466 12930463.06 1849560.7 13621068.44 4711404.528 4824142.665 10796868.31 5960414.081 3016171.444 54535163.67 54072071.78 54536570.1 Lonchocarpenin 462282.7788 1577902.851 224655.9439 4699746.355 1158847.213 901012.4936 517195.5491 318246.6508 3674367.532 180265.0017 3031244.56 3543357.418 289305.1263 200266.6287 255051.2886 311928.325 3611222.987 276174.8061 173500.64 173840.9176 273482.7614 1180801.169 1232026.918 1183641.438 Lophirone E 204370.9908 161736.9313 137786.0503 85933.90168 77376.5876 67042.25848 93638.01174 77639.66664 67141.82291 1298486.31 622995.3419 419878.7201 137843.4493 63888.79785 261645.2573 82710.94444 71707.47698 57710.02207 103327.6355 95333.20413 284683.1433 1990474.442 1523405.865 1935125.59 Lusianin 273279.0716 299265.546 326956.9992 290673.1428 269944.2937 297996.411 729795.0625 1030508.875 1417545.087 4455506.847 4829356.877 4793550.711 1634583.008 1036506.174 1357325.883 649599.7076 690690.6656 1405681.243 578351.9395 644710.1759 901901.6247 1305976.855 1202847.217 1313543.122 MGMG 18:3 25114525.62 25106649.65 26127474.31 8274340.65 9494297.434 8773760.825 4459755.05 3321275.185 2345628.605 872931.9108 1622896.412 1226260.017 6830251.321 3225936.652 9679038.116 5384655.408 4471938.01 7726756.343 15844798.67 12112903.29 7963312.376 9418081.768 9162246.807 9420225.275 Macrophyllol A (flavone) 148295.9826 272685.3727 199309.8123 12729495.3 13720236.09 11001649.63 7131395.549 6779905.593 8730338.043 7302821.644 8502338.224 4568235.287 2032687.176 2788305.73 1763836.052 2686616.213 2421870.641 1924237.165 1498835.689 145928.4269 166823.4384 5090343.326 5159678.849 5092674.421 Maleic Hydrazide 1221056.149 2805869.963 3138430.607 4394999.761 4202952.102 3398588.642 2283961.419 1681127.52 536256.4827 1477570.334 1034081.213 423580.1871 266246.9408 236760.6549 252045.916 306270.294 234674.4714 233682.2398 319825.0882 1052875.717 766278.4625 1056538.532 1490221.086 1117634.237 Maleic acid 2439795.555 4418587.99 5298212.692 4241114.541 6719927.063 4710926.938 3609842.724 4247437.035 4303448.677 25518292.41 34311225.25 32501142.98 26603537.02 22416101.87 24598419.35 21639936.51 12928862.76 5962061.788 12761864.08 23327152.81 17049557.21 12394427.59 16488646.65 12418043.4 Marbofloxacine 58081.36593 61997.89107 64978.53186 70538.3604 74090.24683 1642530.333 6893659.988 1899904.393 5277352.67 54847.19728 54397.80782 60964.90742 56010.33504 1193802.95 632150.2885 85134.07582 78181.53659 68190.32968 64019.33749 590174.8299 225451.18 995569.5255 921422.7777 999261.9479 Maritimetin 6- (6"-acetylglucoside) 24344327.04 27169597.64 32498801.17 24233996.74 25944312.65 15609725.68 22289197.42 33498232.24 6550747.917 9132810.074 9596471.678 4293507.794 818348.2995 408358.1627 200872.4348 257123.654 223086.7298 208647.4285 230329.6889 227216.8357 204042.0609 8737197.71 10540007.79 8808738.74 Mefloquine 1645800.922 1500357.724 1958624.556 1053129.349 628478.8342 547845.7513 1022446.854 1352198.476 824530.3251 1868947.294 1978715.596 2494958.883 1963051.543 2531162.721 2713746.84 2788629.597 2410295.299 2703163.259 2955398.516 2328626.542 2713586.861 1778325.6 2018508.817 1773232.948 Mesaconic acid 48944926.85 51236639.25 50393464.56 23150585.58 24660858.91 28917450.42 25609907.68 25050408.31 24869414.55 26597608.02 26590945.56 31277874.72 28571994.29 29509348.06 33601910.78 33925419.28 34901197.88 38623921.02 141383598.8 170804800 110634341.4 33354031.15 31874467.92 33466097.73 Methyl 4-{5-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-2-furyl}-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate 755627.5123 991739.1348 1683305.789 228383.831 1116301.222 337062.0341 112758.3718 123430.8405 115152.7853 1323955.604 943974.5942 1492693.353 3114978.821 1204574.97 3909105.335 3769510.238 4314081.267 4680655.801 4666212.071 5959329.129 6145636.614 2132025.428 2867000.812 2114672.396 Methylmalonic acid 400137583.7 403810081.4 311355315.8 438214069.2 383418320.6 442135036.8 500316217 549786097.7 359616642.5 169525537.1 163099679.8 190515000.4 152594620.1 159896362.5 116226329.6 196665748.6 182322473.9 209283621.6 141047504.2 103832482 114157718.4 271394877.5 271728721.7 271398963.3 Methylphenidate 4275516.616 4597353.132 4262593.752 611426.4527 397235.8312 745329.6022 68734.62547 66914.52924 64875.25671 73043.86286 73032.86426 71000.71106 77679.22506 61386.35877 69615.64188 73195.70483 68984.04867 70206.84027 80966.69072 93219.57396 101795.1131 631515.0414 725619.3069 632741.751 Mevalonic acid 20871518.67 19903261.28 21092219.55 32942263.52 37688405.95 38685210.58 41840458.29 47819599.87 32995464.47 18698825.95 20486077.72 17221563.61 10757219.75 10818949.33 12959340.52 14721021.8 14884694.75 12524539.4 10556328.75 12593491.5 11463344.66 25916040.43 25522406.22 25909533.56 Monobutyl phthalate 15336091.51 16604030.59 15603916.34 2253823.068 1382640.522 1769061.668 763630.6533 976121.2959 333561.2438 1057157.782 989845.7144 701911.8984 683789.0959 746458.1768 809226.6062 1571820.214 554223.3696 952382.4301 1189525.79 1774423.836 834881.4581 3667165.195 2884452.5 3575787.856 Mucic acid 24587469.52 22792544.19 26260113.44 136381002.8 136674250.8 109033088.7 185375918.5 244549722.9 268206780.8 233810315.6 241653811 314456406.6 300930310.6 224014550.1 244654846.7 238230736.8 254765321.9 316576948.3 255173095.6 439428801.7 401874846.1 167578892.8 144784257.6 167341875.4 Myricitrin 268012.9437 250309.2912 260626.2709 294722.9336 250724.3324 146053.8891 237653.0885 715677.6559 407034.0609 6435848.297 6300340.974 4229900.749 1964659.922 2720828.839 1476134.958 2205018.469 1439490.571 1894087.735 2675521.994 3183564.922 1735325.333 2229874.154 2470394.01 2224559.811 Myristyl sulfate 173256218.3 159428644.6 201516453.6 188976457 194489903.4 507809209.1 104261455.1 166051662.4 395216257 1328710121 209849217.2 203007428.1 110513973.1 139057427.7 194368810.9 148739530.2 164326385 154326764.1 209704728.5 119055781 130072809.6 298696005.9 293278737.1 298980306.7 N'2-[3-(trifluoromethyl)benzoyl]-5-(trifluoromethyl)pyridine-2-carbohydrazonamide 4937219.067 4393632.497 4978762.637 10763652.83 8437140.012 5812417.618 14942369.43 14929599.62 10930630.51 17903716.54 20810288.62 14038253.09 6418943.92 9252711.89 7961982.722 4859646.72 5151228.222 3695038.554 5324298.432 3668793.227 3769924.868 8374890.669 8327399.66 8371867.028 N'3-(2,2-dimethylpropylidene)-1-(4-isopropylphenyl)-5-methyl-1H-pyrazole-3-carbohydrazide 25305327.15 25220013.5 26119355.11 6705714.837 1119684.713 1544984.12 385172.8984 517280.6484 346788.8303 316667.4251 311350.0574 513145.6321 126929.2462 259857.0984 155819.9665 167582.2598 157000.6568 252441.6015 2932846.285 465249.9339 3351764.664 5619450.381 5502488.008 5618673.078 N-(1,3-benzodioxol-5-ylmethyl)-3-(tert-butyl)-1-methyl-1H-pyrazole-5-carboxamide 3692097.927 3648859.211 2346995.37 4887125.545 6240583.473 13662902.64 4097224.438 4199708.776 2923926.967 125556.1436 115676.2059 98048.63066 109064.6732 90205.67156 91907.89209 125513.0762 108274.2639 110094.8225 137719.4993 132253.4494 122723.4796 1488716.531 1552643.92 1491349.53 N-Acetyl-D-alloisoleucine 21350462.87 23507855.12 24039110.36 2565482.424 3576890.928 2747785.866 5877718.27 4973263.69 4748567.325 4628992.351 4992399.582 5908914.326 2089420.276 1930638.833 1726790.927 2115998.469 2439525.627 1184944.198 2411495.858 3338586.741 3548802.73 7898990.767 7524559.101 7907579.425 N-Acetyl-DL-glutamic acid 8953750.46 10941882.54 9723181.665 37039889.41 39419028.34 34386561.41 19918690.86 27624422.54 21406744.74 4052602.197 6641426.618 5230377.379 6263103.964 4950665.373 4897039.904 1372491.733 1759824.391 795006.3726 1883981.947 2404724.278 2358101.574 9341540.213 9199506.973 9342002.005 N-Acetyl-DL-norvaline 59943893.67 59643636.05 67952355.09 29875057.38 30183026.08 30083552.84 19572845.03 21590252.37 19747545.34 19136043.87 21302003.96 18352511.31 28073716.89 19662687.02 27500354.42 24755125.41 21440532.04 27572965.69 23522532.19 20788844.05 23972189.75 30311119.55 30864490.91 30305601.63 N-Acetylalanine 19197181.68 24320306.88 21156423.69 12517540.31 12581090.82 13584471.05 18932984.97 19571259.07 13823013.13 19241044.68 35615269.13 19873703.72 21149763.4 9926803.244 19469047.55 16558043.64 11880126.14 20721023.37 11409859.63 12397783.59 11755125.09 15044555.39 13916838.33 15072101.94 N-Acetylsphingosine 1213486.367 1407083.953 1424357.75 364898.4587 181035.9757 363053.6002 131179.4857 125917.8024 127006.5961 143119.3234 146161.4071 143289.1075 138803.4543 107927.4613 125039.8778 118736.0781 122178.7981 128509.4752 121632.4837 141352.7606 127539.1159 204884.758 221549.9004 204933.065 N-Feruloyloctopamine 3778468.653 4480227.592 5053995.468 1836819 2266897.882 270035.5464 1250018.628 1530589.419 341092.801 407501.1729 355390.7122 304770.7173 271043.0359 247778.1574 233309.0524 264930.02 244650.1557 249257.4475 291823.8551 250836.2326 3668493.178 1153279.755 1252550.333 1157826.592 N-Formylmethionine 27397302.29 30751286.64 32291565.13 1391050.832 1320528.167 1636568.949 551227.0076 520906.6907 454179.749 277234.8834 228451.8461 245935.4725 411938.7934 375007.9615 427620.4863 246963.8992 189439.3644 143034.9394 4710306.215 2869352.325 5636636.111 8040012.499 8053517.206 8039449.509 N-Isobutyrylglycine 55088950.28 38098277.63 89285993.14 33921550.19 37392627.68 39868371.15 13683317.79 11157374.57 15051263.92 21278124.27 24928478.41 21407683.36 10223953.55 12838670.67 7081860.526 5860456.618 10903732.03 3675934.132 37530778.5 3815686.559 3544558.077 19769477.76 26471572.17 19358059.39 N-Tigloylglycine 23594289.81 23034446.48 23494179.35 23854390.6 24317929.53 25744142.87 10900282.01 13447753.78 10024201.56 7912359.268 7665705.14 8354004.902 5613484.019 5448687.188 6324723.825 7171981.475 8259109.688 6560765.703 8090015.361 9346878.905 7437856.979 12129436.36 11916216.8 12128561.31 N-[(1R,9S)-11-(1-Acetyl-4-piperidinyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-2-furamide 8752977.813 8866071.722 9979256.133 52839.86892 49996.99427 59641.10686 52391.50578 49165.45673 47750.29897 49968.20157 47543.82332 48699.92327 73213.10451 46853.087 54963.3186 72274.59338 74820.4595 67884.93452 99243.27961 108044.0012 97135.86113 2056073.76 1878056.326 2053028.315 N-benzyl-N-isopropyl-N'-[4-(trifluoromethoxy)phenyl]urea 7741006.738 8023225.447 7690785.087 335026.8614 241673.6384 231935.059 69221.816 71864.0359 71623.17783 79057.91078 74442.7269 148688.2909 69646.17485 68477.13899 74185.43003 85720.42467 169314.5789 90152.34004 3422968.355 2043871.487 2780670.132 2388833.989 2262141.505 2391405.047 N-{[(2R,4S,5R)-5-(3-Cyclopentyl-1-methyl-1H-pyrazol-5-yl)-1-azabicyclo[2.2.2]oct-2-yl]methyl}-4-methoxybenzamide 1130850.675 1163387.213 1430819.697 14597466.24 9707002.835 8971531.323 78546.66122 78043.87382 77669.92537 102945.3245 109984.6826 111482.2728 116339.512 84916.64214 102453.2615 101785.6813 98138.72236 103980.2054 508556.5676 230889.3263 1445326.053 1188942.197 1158875.404 1189249.037 N1-[4-(3-pyrazin-2-yl-4,5-dihydro-1H-1,2,4-triazol-5-yl)phenyl]acetamide 3073229.865 4152464.433 5163165.127 4986790.744 2970556.316 1864361.356 7189383.925 10060118.37 3362669.708 1387015.953 1130710.034 878150.7513 125670.9127 200333.3553 354413.7881 227509.7916 256611.268 416393.7531 376011.9711 193244.9481 351380.3494 6394859.859 6687130.633 6406543.406 N2-Methylguanosine 7999995.216 7855856.534 8175593.264 4912778.344 4168881.789 4990173.48 1008196.625 979293.2072 1070451.391 1920888.618 1305481 1483169.813 1856142.102 1075988.491 1302979.473 1476577.491 1215727.813 1276262.508 1034014.045 775006.3094 960042.7441 2906645.995 2975733.603 2907009.035 NCGC00380464-01!3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 6301753.722 4647371.133 2137004.086 452554.0788 317522.685 460244.2574 393963.3907 507550.1311 368758.3222 498770.7316 550047.5635 909957.175 5278531.52 5913181.569 4789547.962 4769046.564 3335438.12 8380471.879 4278624.546 10726208.77 6725664.773 3538140.733 3300254.098 3541340.687 NCGC00385414-01!3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 27939930.59 31996971.41 32968393.16 4815758.541 6326697.694 6722429.879 1696870.371 1436579.154 1437569.876 304829.154 524719.9684 681236.9985 834120.0066 225357.2114 238773.1699 437600.0621 282080.7276 303099.9671 972490.4333 1774166.492 776523.9923 9317100.106 12348898.58 9379329.296 NCGC00385836-01!3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid 443321.5369 505602.5785 331268.0578 967354.9652 1003175.838 422459.5719 5250351.161 8464294.458 4602973.561 11298537.53 9787711.524 7598786.219 3269598.305 3445981.821 2462771.79 3572926.974 1946863.347 2653639.804 3034431.589 2625970.616 1654966.016 3784377.215 3946949.02 3792510.36 NP-000924 39711273.35 39745691.6 41552921.99 479635.1477 463350.3412 490615.3591 497069.8778 494500.1884 489869.2717 466571.2088 444176.8641 840236.5975 279170.86 288227.6777 279382.1104 315417.7996 292707.4184 252448.2245 300415.0038 270937.5271 254280.1433 8797296.003 8278102.51 8786485.512 NP-001596 8555389.613 9483143.678 9370676.885 1333476.12 390007.8627 766241.96 55697740.32 56495965.22 62080209.18 16232481.29 23498625.37 14896145.97 3155634.164 3318432.285 3264072.988 1350729.587 1727794.726 1663150.011 4983520.59 6781437.957 6991892.847 15993442.23 15321854.02 15992875.82 NP-002737 2405737383 2590657037 2603332210 1466576008 1781343314 1496991314 1065806079 143844220.5 843307560.6 253690542.4 421122168.8 261601872.2 83394379.77 114921230 101615636.1 113557985.7 101156167.1 93753796.01 382514498.9 832049733.6 651255207.3 1580614215 1551902866 1580426812 NP-002943 1590398.721 1434015.997 1633460.485 1441722.494 2051590.828 1702634.998 3122733.125 2892004.895 1944223.301 7618829.731 6091816.213 3804130.068 740741.9916 2698270.454 1496513.474 2681816.54 1776238.754 1515057.827 1971572.048 2545764.901 1569567.546 2465940.008 2083629.589 2453979.144 NP-004596 2979328.952 2915033.207 3127400.338 929332.0898 1149435.799 873908.3482 1858565.773 2846945.489 1365010.936 1895258.661 1748596.862 995571.7041 292881.3932 201025.8826 130519.3788 179689.6325 156597.5915 127876.844 138648.571 151391.7684 161217.5576 1670566.827 1575722.597 1666271.481 NP-005196 29196447.41 34595415.95 34793931.35 20471826.53 15844438.47 35867518.57 26627305.36 33098585.3 37756441.42 35828470.67 39989008.39 35131063.76 11904068.71 15844322.88 11322978.26 6130182.289 6766294.305 5562646.341 8252409.993 8170263.262 8737036.144 23375802.82 23590411.8 23375411.15 NP-008309 80172919.23 87626671.15 82498988.38 199950332.4 136285843.6 220176994.5 32848405.92 33840340.52 27389162.64 29067342.82 23363980.15 10949467.13 31732412.66 29696535.91 29563798.35 24804049.7 25597440.13 27056377.8 33511488.96 29555127.89 38728855.25 46049889.09 48697029.16 46181604.64 NP-008993 2201488.792 2623573.188 2784044.512 1062370.842 736327.3716 805838.3004 11043062.49 9951550.016 13247282.13 20815966.53 25700052.81 27321577.25 4199831.457 6706207.322 5524868.544 2469587.431 2476425.613 2860502.408 4961094.907 7087992.214 6907221.549 8594821.006 8484975.584 8600637.149 NP-012551 34788688.73 38761130.99 36351942.85 20384167.63 25248191.07 29605236.1 42907790.03 33526292.91 44400714.95 55738022.59 75285233.4 60091476.71 13562650.11 10644132.57 11582512.5 11497049.64 9584900.654 14200488.29 12238496.75 14723703.04 19707159.34 27426086 27061327.07 27422166.21 NP-014113 116039.2415 134445.7042 115775.2958 180431.0868 522632.4887 259904.6549 208091.1363 252067.8133 191740.8563 161439.9955 166764.7373 1853287.152 6940046.9 10723929.39 11296674.51 4418591.629 11666259.12 4420102.988 5200888.378 2641080.149 4135022.177 2138490.631 2122164.008 2138701.287 NP-019722 14547792.17 13273446 12391806.49 3964526.506 5118009.11 8112071.718 3682575.851 5965657.691 4899098.472 4384502.543 6694387.007 6798625.799 10431934.57 7893066.485 7362731.812 11163629.85 10475867.18 8089947.078 12743554.6 10434492.16 10808953.72 8831193.761 9173010.139 8847274.168 NP-020078 152534.3393 306226.5587 124153.2842 85082.8108 52161.9642 70398.35334 88755.09617 63013.06859 67671.95641 4381805.019 5386348.872 6979956.822 3168894.895 706459.7098 1348144.25 2254126.244 2666290.919 4418048.015 2507351.261 8759205.939 22720396.79 2297938.915 2479887.619 2298099.011 NP-020139 2684685.772 2475532.763 2423880.461 2484570.818 1936860.694 2273097.591 2785164.41 2790816.271 2025888.478 1347985.902 1172959.518 942822.913 724220.864 455592.4186 593156.9233 560136.9495 443212.9406 289578.3285 588369.5075 3884413.172 873355.9916 1363250.843 1551315.33 1367904.154 NP-020205 1236665.314 341306.7618 1865036.572 111836.4109 6207905.353 4935692.291 2522698.327 2696308.187 267245.2641 3259957.315 205915.7942 190000.1008 2722558.483 1040206.168 1646271.228 2293407.674 288633.1392 1227033.29 1600961.95 1632700.622 1101400.391 1117812.409 1194475.612 1127135.785 NP-020534 85378.5561 89208.73671 94985.93682 91561.15092 88854.90305 94388.13105 76546.77419 74580.94641 88517.11302 82192.43529 86788.99904 89159.45704 460886.7718 458786.1491 153912.9882 1039898.273 80432.35236 2953878.772 682492.2756 9365783.18 1119123.32 712722.3922 752361.0305 710416.8379 NP-021050 6040516.811 6251437.241 6813266.124 99845.92565 91338.10529 104595.0421 94474.93796 86354.03857 92386.65689 111986.4381 155068.547 131353.5713 111243.5958 91483.85922 106540.0911 113461.7231 110976.356 134736.2266 109559.8269 136210.179 150488.7023 975250.7249 865496.8702 977145.3918 NP-021116 335506.7296 356433.0063 2364582.689 369687.4954 346037.9327 304966.3685 1367299.408 1492365.242 1945560.303 8203604.638 7664801.243 10258606.63 1436106.514 1358061.424 1341356.231 1364177.176 917662.4653 814536.7769 353656.7298 305145.1899 287492.0739 2273934.865 1795513.83 2278702.063 NP-022068 53772548.66 50499260.94 51799592.37 17769988.9 29153882.32 27805594.56 17215178.29 21864548.7 20813352.19 18325879.71 19323939.29 15201571.47 10434890.17 9837110.433 9992667.711 13143482.5 14480317.67 10593966.52 17601500.59 13965180.94 11866982.22 21110414.82 24067567.62 21221764.62 NP-022389 4108910.379 5325800.287 4455740.708 12134034.5 18969177.04 17406991.55 11949611.03 12992091.82 12929831.81 3571234.1 4005900.972 2374125.348 254900.0041 1131848.828 105780.3197 353485.4039 323502.1628 206013.0024 226610.1849 152458.6309 86753.33849 4308101.546 4258732.126 4309123.913 NP-022407 2724365.655 2997075.642 1899361.696 106227.9096 109481.5415 105911.9603 283237.4067 287851.9612 212672.1381 1534545.507 1167751.294 1602421.538 2570442.127 1487972.421 1999569.171 785521.0999 1134131.341 1076610.617 343029.2611 189976.1354 409749.3486 1146092.34 1119240.826 1145811.844 Narcissoside 2186228.59 2427718.053 1874265.408 1290445.21 2557064.093 1326225.756 2547973.805 3906109.894 1687401.804 10019411.33 8677368.752 4493931.328 9602605.03 5711937.843 1428315.03 6923610.86 6153702.819 7033227.772 13050044.76 10357163.24 7555221.985 5586984.522 3953450.181 5345290.351 Nateglinide 142271.8689 147183.6453 156043.8092 124865.0067 117307.2547 127993.6943 566120.3932 104457.0751 263802.9982 3162096.772 3793626.135 3784199.896 3266993.298 1267710.922 2288270.086 2848560.821 2016483.357 2508803.087 1959037.027 2914739.503 4275530.758 1954591.216 1969906.864 1953963.277 Neochlorogenic acid 3361846.255 5923862.475 4789829.946 4430392.172 4974799.303 3401631.181 1483868.59 3563616.379 3873198.971 6199550.14 7860944.41 8132353.132 7472790.553 11550150.02 11405251.72 16878368.88 10279884.95 7217379.175 16092969.73 9759947.07 14110892.05 6743940.895 9009538.203 6665299.636 Nitenin 87850.37673 85842.51806 75007.81181 86137.06808 80225.00504 74006.27423 333445.9105 180493.9608 246444.3213 1655074.409 2571804.402 2381311.527 2489117.081 1284922.298 2152707.662 2220873.017 1283592.314 2429740.556 1715576.369 424538.1197 4399063.96 1261084.973 1351738.624 1266257.986 Nitrendipine 1555988.515 2152902.937 1419404.352 1202147.787 1185096.955 1280889.771 807492.5175 721413.0425 770190.3587 532403.4191 400963.8267 528987.9109 161208.7837 313197.1275 390829.9235 318476.8642 422138.8228 261006.3821 213652.8961 223535.3538 320269.2166 831429.7381 837830.2321 831591.3572 Nitrobenzene 8503709.42 13830340.37 8999361.968 8664593.781 64639279.55 17508410.47 60104116.94 62149251.09 68476809.09 6811095.221 7050469.442 7013070.742 7108680.142 7062506.499 7510286.386 6663912.851 7696947.887 7493862.795 7624649.979 10399571 7701161.38 6301631.443 6130914.414 6297313.335 Nivalenol 512469.9218 249750.3171 717505.7376 4703168.223 8311284.06 6101243.642 4182232.556 3785915.274 2689983.952 2274358.14 2196417.167 1425173.263 1764665.558 342746.2436 342939.8073 1012193.459 747653.7739 1106650.309 176404.1429 1250369.665 577839.4673 1378515.239 1568912.947 1389877.229 Nordazepam 87310.75866 90452.929 91638.91426 103460.6418 134831.9603 115325.1196 1023965.862 649562.2009 877138.7162 4864989.577 5429949.283 5459144.013 3387997.112 2473620.196 2845465.364 3132437.598 1887163.539 2410643.17 2068749.815 3058444.949 3042604.879 1943065.567 1839446.314 1949527.079 Nordihydrocapsaicin 127746.203 129694.1024 131707.6233 107485.0757 100492.5671 109511.993 2929189.598 1263440.647 1583555.759 79913359.95 105427613 107450998 137516137.1 37858827.82 71370174.22 45640057.55 43172870.04 90578812.68 40653036.13 177924925.9 220602914.8 55928741.2 57436676.2 55929400.29 Norfluoxetine 39266424.74 40375379.66 37390401.19 2711897.449 1926613.503 2969622.788 86837.19031 84955.23678 82008.93034 80230.79052 82583.61091 89541.03943 73427.26634 66645.49961 73169.47106 95280.01611 91511.25272 92302.80325 10523487.85 7393927.65 8230970.8 11455879.01 10792367.22 11466879.29 Okanin 4'- (4"-acetyl-6"-p-coumarylglucoside) 262388.215 160645.039 366886.0606 119113.6124 1347858.98 723613.7277 257583.1826 356866.0173 216819.1741 289049.453 237963.3455 111438.803 435597.9323 478065.8571 418585.5324 310362.651 127953.5613 456627.947 358083.5417 245002.1457 425499.3891 289327.8647 285099.0935 289643.893 Okanin 4'- (6"-acetylglucoside) 2189553.11 1718729.855 1432259.851 528230.2262 254298.788 621514.2572 1391279.943 1537031.344 718792.0498 146165.5312 173829.3689 169755.5382 154185.8171 117490.3567 160948.9618 121453.1188 130401.6108 155865.7939 388361.5686 309985.0471 248061.7941 310395.1551 347093.289 303714.1235 Okanin 4'-O- (2"-O-caffeoyl-6"-O-acetylglucoside) 2644887.186 2545933.291 2857430.841 939927.4181 971771.2889 792911.3938 163389.2059 289578.7852 173233.8061 4897854.962 4186432.526 3570861.774 3411275.241 2551603.678 2007278.551 2016155.146 1429043.131 2213312.618 1653998.043 3259199.055 2802266.479 2441892.586 2412444.165 2441411.645 Okanin 4'-O- (4",6"-di-O-acetylglucoside) 3730504.928 4780346.464 4734531.92 2001309.423 2731541.974 2872191.122 199217.5218 164408.0463 197686.8416 289358.6807 214832.5379 303057.1017 213363.8836 245957.3691 200483.1575 260907.2085 256178.1015 216980.9905 269208.7314 308160.5414 280326.8324 1228269.226 1061530.073 1231633.495 Okanin 4-methyl ether 3'-glucoside 722152.3023 714746.5232 709134.7025 562873.6432 570576.3457 611424.7732 363991.3945 443700.4761 434219.4684 445930.9899 311815.4649 828739.9525 1644733.396 2418048.932 852455.4353 2024852.908 1551576.82 1532827.847 3198371.845 2452641.808 3952894.048 898318.6248 694872.8295 904442.5438 Oleic acid alkyne 53246746.52 55838300.41 55813375.58 9699358.828 6903928.043 10335235.27 1708258.546 1045635.868 1046278.134 4090484.823 4767050.601 3673547.952 3469813.542 1608750.96 2836147.394 2919745.592 2623338.866 3399899.75 8195186.118 8750547.392 8457593.153 12551790.23 12495535.69 12551989.02 Oleoyl-L--lysophosphatidic acid 20529541.19 23119149.04 21607262.62 182473971.5 114353193.8 169743715.8 1789971.852 13800163.13 11276887.12 5475486.589 5243593.438 6164508.032 7764672.687 8618786.544 10471599.99 7066393.472 9027710.195 10354042.54 32250008.61 12151696.42 12833024.77 19731952.13 20566053.26 19754339.43 Orientin 7-O-sulfate 3418642.473 3066062.615 2952582.63 560047.0159 1613365.286 792762.4656 1762265.347 2010172.114 1913539.386 30959173.18 21958536.24 25291616.6 23206107.13 29190807.57 19958667.63 28142728.37 23607360 26633319.22 37142500.94 36683673.25 31723993.26 17587748.14 17700337.74 17588668.4 Ortophosphate 125104077.6 138600479.4 148092141.1 79823881.14 80919397.82 92709998.59 80050034.06 83806373.11 86658791.84 82899076.78 103306616.2 95429832.41 83180492.64 61517527.06 75061630.61 89274899.38 78986080.41 89981721.72 103743990.5 130097703.9 134792210.7 99631399.25 100374484 99597449.9 Oxaziclomefone 332364.4181 326489.0032 275410.0673 123830.9004 135048.7148 112061.0701 196276.7459 402947.7549 297969.4544 34744757.19 37228490.98 33799407.52 34088520.34 26311528.73 27694341.44 28415835.23 20132150.24 9129021.034 19050993.69 27006952.99 20800685.4 14803344.21 15352869.55 14831435.35 PI 34:2 20350485.07 14192817.78 19085706.62 109116684.4 95521866.03 77727342.76 78752874.82 85099412.9 74489634.74 5591566.139 58283154.83 43815302.38 56129217.25 48642297.06 49012210.46 57226468.21 46527857.31 69623142.33 7190755.647 14362705.75 5578036.965 49789611.46 50948922.45 49762215.46 Palmitic acid 9192000.254 8947230.145 8242151.824 2910457.626 2495406.98 2957044.853 675493.1595 456588.4804 519049.4876 1382936.943 1251524.981 1289812.922 686209.3932 713655.223 508534.5995 995804.9203 425286.6389 667833.4172 1834309.961 1831974.392 1998979.594 2267954.17 2092523.885 2267721.564 Panthenol 406950.7787 180185.0334 292958.7323 271426.2637 294929.4257 222219.2322 264945.7159 424968.0346 403743.2562 200606.2044 286937.2491 366176.3756 609145.3 997821.2332 1347366.664 756918.5674 256575.7326 335958.9492 1913248.035 234837.4045 372555.7381 2057053.837 1968860.645 2063356.993 Pentamidine 6912589.127 5887718.4 5525489.631 419682.3346 430607.5668 680432.4584 150016.1296 179014.1692 151607.3452 155447.6879 156191.252 132646.9712 120434.6646 122719.7466 100511.7438 118524.0672 109631.4646 112975.2277 195623.6095 240127.2633 196770.0051 451654.4193 450889.0897 451616.8942 Phenol 440904.9369 715568.1595 629202.9927 4276311.692 3977506.667 3775271.372 5295389.574 4610526.103 5432056.004 3752040.261 4283010.057 3587437.175 2096014.301 1714987.291 1735292.583 1389885.08 2111851.909 1614228.338 642667.4799 510357.1278 928506.6749 2420178.141 2032973.317 2425709.545 Phenylacetaldehyde 1737536.19 6505377.557 7267565.639 3055125.401 2114069.544 3270664.619 307661.9607 335372.3001 332176.8783 356535.7996 371759.247 316026.9315 249876.6387 245918.8192 241607.6019 230521.1026 266579.6411 245226.4462 465340.1748 280045.4746 1329221.822 1427526.842 1383841.512 1428158.596 Phenylacetylaspartic acid 2587661.838 2077839.219 778290.1989 235778.2633 243241.4723 2561584.433 181287.7401 188613.9505 150226.4159 364982.5776 336114.0979 410853.6337 350547.9549 462234.5972 363489.7529 4983714.203 4014070.418 5416230.801 3045610.117 1761630.265 2654021.364 1414123.61 1603180.019 1413634.567 Phloridzin p 7930568.28 7221316.264 7707072.838 2008952.86 2208930.541 1594502.721 1699163.136 2006055.88 901010.6621 788799.878 958214.0994 359377.4683 316474.2582 318895.2837 293270.8358 325804.3 317826.6628 261323.1327 293988.1385 211027.5402 380085.9673 1701840.138 1363164.443 1684284.767 Pimelic acid 12332889.4 14956293.71 13026781.98 13257019.03 12664654.89 12301881.88 19173996.04 19948456.43 13868719.98 8472534.139 10667089.03 8074444.252 4499798.298 3713765.871 3216888.348 3259191.445 3432949.146 2018171.792 2460638.361 1719635.323 2189837.224 8676514.092 9006238.465 8703054.44 Pleurostimin 7-glucoside 3747138.809 5203838.46 4407974.101 1302866.22 3472960.886 2350512.696 3277589.11 4021016.016 2795867.856 7118608.649 6550766.415 4569537.378 1577750.188 2009271.213 1065400.974 1671847.229 1238023.161 1138694 1354609.601 1746574.057 1907704.284 3098800.831 3365566.852 3092951.809 Pongamoside B 362377.4754 373196.1657 384577.5819 637258.7985 950678.4675 741422.4242 208874.4455 279047.4815 408562.2805 2461646.95 2389962.421 6068809.148 15471027.07 16310438.15 17950287.25 12436116.22 17143301.46 12000101.47 5995554.966 3476888.149 5528241.624 3992029.088 3970627.051 3992219.157 Prodiamine 784187.2856 879440.4308 809747.4782 789952.0733 678691.4232 517671.2934 1040396.956 1010816.516 738781.4543 1288065.55 1308356.673 1368771.22 4304497.673 2767610.629 3722154.804 6210632.952 6014819.883 6255964.746 7085326.785 8636709.703 6315169.541 2405247.938 2070204.411 2390101.624 Propentofylline 432085.1433 167074.1464 341160.9796 138786.5468 2160700.494 180751.6906 3774951.359 4497668.596 5103392.017 3426568.826 4746761.518 1962654.605 1627217.401 1279791.369 2450667.304 941403.8109 791853.0455 884211.8442 1690671.966 1250324.082 1183303.555 1834590.658 1290269.554 1884764.295 Propoxur 8869008.062 10038032.79 8405393.898 11084133.91 13105843.89 11847775.53 870027.6547 816643.4227 1531925.79 308749.8029 284234.6538 226197.0549 1393110.907 406171.0029 1265337.549 925194.5148 2042334.22 1834572.426 1163184.843 1040381.042 1570362.567 6605800.063 6806365.538 6601944.828 Pyrazophos 11496500.14 11374311.64 11827423.43 4493150.535 3799007.548 4719541.116 369866.7086 279366.6787 493781.0154 194521.036 181427.2006 175008.8681 81759.72728 76869.45693 81157.15309 104842.2406 99624.3506 105609.0314 1443561.092 786123.8633 1344185.438 4789439.818 5027975.849 4782574.203 Pyridate 868999.5638 765970.8093 482648.8499 640389.1317 704859.2299 693599.7766 188241.457 171958.2953 118714.0411 144227.7071 129273.2654 127776.4136 227255.7298 246655.5732 278954.4625 120268.5992 208124.1286 230215.6789 178965.1547 282068.2557 118295.232 411804.587 435048.9277 413070.2412 Pyrifluquinazon 278561.0817 213736.3256 191815.9401 767651.7306 915142.1569 662106.5202 1195345.354 1048841.488 1177341.095 1296646.369 2575539.504 1621522.777 672653.0098 109007.3139 341950.066 598415.5772 326493.4888 362979.9133 146716.6972 221771.1166 174392.9646 366955.8897 383683.5379 368880.7923 Pyrinuron 245318.3355 259101.3509 274801.7208 255314.3199 468625.1157 322082.6929 183840.6408 448874.7341 582181.7485 3628787.854 3152163.939 3821178.242 873008.1496 428490.9031 706732.0409 219506.1204 225877.633 204610.5438 140142.8642 162712.3724 162486.2258 892502.3265 1034931.123 888777.6764 Pyruvic acid 187313468.6 190900224.7 186860193.4 189856660.3 168684289.5 186676096.2 185667107.7 191120427 180688217.2 186663165.2 189704683.9 184422806.9 261021155.2 211866394.9 263563663.1 314256237.2 356804668.1 421370011.8 301110450.9 154510434.6 296128166.6 262410663.7 246844704.6 262533588.3 Quercetin 3- (2Gal-apiosylrobinobioside) 4606290.885 4653274.501 4186971.563 6939808.69 6014343.887 4634088.64 25392692.97 31635824.75 24614579.26 34480083.42 39381991.71 31288582.61 8180324.256 8413725.506 8024174.026 7972238.129 8842763.442 8899323.176 8337731.403 9908569.231 8658489.173 14418475.71 15589857.53 14371740.44 Quercetin 3- (6""-ferulylsophorotrioside) 3140363.063 1964896.203 1515571.277 2956860.379 2943510.328 1101174.581 21015637.66 32760138.12 15388087.6 27241536.81 25227784.73 17056202.54 10299769.36 12309534.27 7480230.104 17393857.09 6899475.412 9546975.421 20520114.85 22127080.14 16583385.94 14634883.38 17581327.51 14784232 Rhamnazin 3-rhamninoside 228462.3976 202160.0162 183564.1447 26913737.32 41088374.26 28712393.92 48835627.61 36653029.21 22114340.33 1287764.007 2309091.901 1049907.663 109678.8205 124288.4373 195515.9935 346744.4945 142618.712 110461.2026 131631.0691 116819.7525 122581.5785 5346782.699 5270001.512 5342242.403 Rhaponticin 7824794.018 8105770.128 8667701.084 4299052.813 7019865.467 3261287.81 11260109.12 13696035.33 6143882.435 7490849.239 6735830.001 3142007.9 310916.0588 1142976.318 748618.035 497986.0981 331656.8794 304435.0773 476152.4212 928120.0648 751281.815 5204984.421 4392675.735 5200554.889 Riboflavin 4974303.464 7196510.617 7470889.348 6858513.907 7616455.413 8362580.659 984899.2526 1377305.47 5672799.877 712771.4147 750164.7442 1127722.265 527946.1455 624064.0612 313002.396 711457.5983 1245907.61 305675.3847 7738879.14 8830158.851 10617996.17 3968844.204 4457272.706 3950974.744 Roxithromycin 345511.4429 304570.9577 311915.3509 1869958.376 1793743.385 2314969.459 4474243.136 4804202.145 3358439.492 3924906.183 4766408.53 3298013.399 567015.7993 1000831.056 1020613.058 544496.3407 346007.2474 594724.7214 294928.2967 282544.3463 271932.783 1831535.909 1684857.853 1822385.425 Salicylic acid 120129820.5 122406159.9 124413758 108922966.5 103729998.4 103470579.6 73039738.76 76799585.37 60138624.27 33974498.9 38120372.96 26758142.4 16262605.29 17131554.02 16324518.35 14147620.3 16020912.71 15899513.94 11833996.99 14270928.39 10799952.39 54788140.23 55190131.2 54790703.36 Salicylic alcohol 201893.0623 208718.5932 195525.9486 207577.5876 92844.72121 93089.59919 196760.9007 228010.2964 212181.1824 11370398.22 13784312.85 12731162.74 10516019.58 8053829.548 8205406.703 7130151.621 3546293.133 5438165.722 3892898.043 8440070.167 5804803.799 4004585.713 4110344.138 4008444.984 Salidroside 1785784.763 1431269.563 2074726.452 1397569.303 1806867.818 1034581.864 4881526.827 6268312.827 6836019.329 4092040.178 4405432.519 3550835.146 3692582.27 3627685.773 3877466.122 3899358.878 4029553.041 4008531.712 2860448.501 4102290.007 3507526.365 3480123.758 3333741.519 3491080.741 Salvinorin A 289593.7367 276335.4314 261682.6513 168088.5662 411153.6196 272276.2654 107200.419 100071.7176 101820.5595 1150209.84 986161.9825 1651472.508 3108810.356 3614520.812 1179324.918 3728630.085 2737713.659 1437173.21 2136715.946 3439435.576 2998962.318 1452686.071 1624282.725 1465030.725 Scoparin 2002721.33 4438432.004 4079144.511 1373733.631 3951250.029 1581505.277 886522.102 2958376.527 3407167.225 8039781.886 5505287.028 7054153.135 3206909.686 2841330.709 2362808.457 3526282.994 2833500.302 2909172.374 2153388.856 4203837.73 4359453.634 3226896.683 3630816.351 3228290.068 Sec-O-Glucosylhamaudol 1490553.163 1288369.338 392229.4227 6980730.222 2877295.18 5220542.893 14568303.19 18101759.81 11692570.68 8684279.101 8781727.638 4290049.653 3554426.208 3205862.005 3537880.717 2721842.471 2710944.589 3210031.547 2188021.932 2212900.824 1851543.864 5347046.581 5537797.508 5344937.263 Shikimic acid O 12474611.84 15097725.72 20267494.99 61476484.87 67380166.38 60575856.91 55633325.7 29357496.66 65386696.14 48335153.69 35941315 48880886.59 22590656.62 22983172.84 25500589.87 24343683.81 23498044.56 21037886.24 6282606.491 24790057.25 19192165.17 29047542.62 23899052.76 29434752.99 Sibiricose A3 15258712.57 13412483.71 16438354.6 3355209.379 7040291.771 4791799.439 2427952.805 2774817.864 2257450.627 3589376.155 3256928.744 2977502.249 5237345.698 2751537.503 3621674.876 3670103.137 4045476.195 4379993.234 3753164.095 5526978.385 5969860.95 6194156.123 6627951.317 6194782.269 Sophoracoumestan A 1374960.773 824369.7095 1289071.498 7619114.647 13385431.98 8183497.476 789062.2584 1438578.709 3114355.575 3116837.368 1752699.977 1671770.146 1773971.079 2323463.906 1013879.685 2709128.327 2572934.549 1381427.372 1565821.773 1710111.442 1239602.145 1107481.351 1245711.525 1121878.743 Stearic acid 1789112.512 1453842.968 1628591.287 920190.226 216915.1048 1029563.01 176998.3027 152073.3812 142140.4226 182081.9272 170804.9727 152317.9306 179901.3447 149813.6902 154356.3767 184608.8558 175640.8806 155233.9564 2666214.959 4000725.004 4163868.325 710035.7724 786669.4592 715362.2777 Steviolbioside 7773525.094 5074752.286 5732743.256 6527943.973 4270654.194 4669787.542 5105906.849 4375301.341 3221092.304 1798992.903 779256.7938 1163560.99 295847.4501 228662.6093 461216.852 451343.4313 337437.6702 342642.4979 2843759.604 3202470.886 2472546.685 2943875.709 2467705.444 2867087.509 Suberic acid 11442987.49 11201449.38 11317951.94 9483587.791 9367721.973 8860024.159 7501225.503 7577585.034 6191750.321 7649953.953 6608350.117 7949200.715 8865075.167 8351308.441 9390466.453 11747680.77 11177297.55 12032189.48 12122619.59 13520790.49 11045072.5 9044821.041 9987739.215 9034971.898 Sudan 4 323055412.7 280069198.4 273503096.3 195695782.9 137245091.7 178007122.7 37706000.31 27031473.63 27970295.62 26601259.28 31726824.05 29897262.07 16494831.26 23041727.84 28813008.49 12553066.39 19244144.87 16532407.22 148025330.7 112449826.1 149215009.1 166648543.4 150471674.1 169461728.9 Sulfamethazine 12725604.52 17881585.1 19013698.01 438252.2553 983524.1948 1151100.578 278517.9688 264098.8313 512823.2358 1138523.465 2030842.771 4067192.558 1238737.73 6043099.153 7127356.287 3506106.933 7852771.399 4195060.314 5554222.254 3047101.08 8060676.497 5796858.842 6886299.94 5795874.814 Taxifolin 21625276.65 22236599.31 24726040.43 896045.193 806293.3813 533572.5806 1239399.706 1425836.469 491517.9765 370517.9435 341496.3493 268616.8161 209921.9633 218848.4126 283075.4416 262433.3443 246440.4945 219782.6436 410959.9303 270023.5936 240924.2694 3289737.194 3314652.642 3290222.044 Tephrowatsin A 158744.5957 151252.42 144487.3781 131042.6601 119150.8485 117158.5012 279403.076 104871.5285 107646.1279 945184.4862 956999.5671 994230.0624 2548931.719 864267.2659 1489207.671 1670105.7 1218876.409 902815.6403 1067349.784 1272195.802 1314652.054 927800.2678 1131987.201 938313.243 Thiamine 21076264.43 21318228.81 19965738.99 2126756.329 2669190.666 2630190.704 1230598.344 1121727.373 2554387.459 1097163.83 1786057.127 3603045.819 1334594.306 1353997.318 1306949.486 1570459.363 2456411.866 2973296.913 1478403.585 3604560.283 3509553.243 6308981.19 6750626.381 6323054.019 Thiofanox Sulfoxide 379050.0112 352821.6417 346123.7157 88210.31514 72852.87347 69851.4826 74541.11296 86425.05093 56820.4835 105504.1819 87428.65337 85266.0775 97699.80027 73195.85651 72340.68424 1419696.99 1124241.278 1245473.56 3468829.34 1645080.841 795315.2144 511502.5918 530842.3063 512829.801 Thiophanate-methyl 26468711.36 28241004.12 25836873.79 19006278.86 15293281.26 19017669.57 1548979.852 1201914.858 2809000.514 1499071.026 1095051.31 1785154.067 240705.2646 220630.2469 211426.7464 385449.4742 326207.9866 267861.9167 5942942.118 6122372.733 6387780.019 9638483.095 9297429.73 9640752.163 Thioproperazine 6942285.184 7323967.65 8381442.075 2032542.31 2039250.119 2166125.258 225663.3589 712329.6238 851513.863 380766.0422 1113366.812 862321.6981 3556760.869 1384507.811 3383294.21 731774.0839 3575213.852 2517843.203 3834669.131 4252846.781 4176060.589 3573176.172 4266436.117 3567622.679 Threonine 47398695.81 53031892.08 49966752.86 39490093.62 27053171.74 30021028.2 24150885.4 22345539.79 16362170.66 19367332.79 23506492.49 23125806.42 52703301.45 17690588.72 35628194.14 24373094.15 23221767.36 39802581.45 27501344.56 24991831.57 36146523.48 25993953.79 27903324.88 26060528.51 Thymidine 60465766.33 61573237.3 65369276.75 19491574.49 18051103.17 17432944.17 8221762.276 8194385.998 8541179.333 5133013.436 5547096.292 4593465.519 636055.6161 673789.0876 1191081.567 657530.3356 754720.637 646937.0058 1577893.131 1523865.12 1680467.799 16090154.6 16463664.11 16089600.3 Ticarcillin 1848270.798 1532454.379 1364102.812 2514859.242 1925982.06 1704557.876 1457828.39 1304851.556 887049.217 102701.7958 140940.17 66161.02829 75801.88232 60548.27187 54129.68147 89542.45729 71296.7229 66689.29355 114301.2572 100017.3089 89566.82443 576035.4749 455605.7173 559662.2055 Tricetin 7,3',4',5'-trimethyl eter 5-xylosyl- (1->2) -rhamnoside 333312.6717 374715.0116 371709.1329 282050.7871 289341.0019 243187.9338 382781.2566 273180.6233 487040.3211 14965629.9 16243236.82 17566424.77 11817924.22 20621679.67 15112346.17 5895188.345 15076363.78 9552839.177 6332114.168 4894918.186 6146436.732 5248157.696 5654603.376 5249722.18 Uric acid 27579203.53 28468473.83 25202672.43 405065.9959 817671.1193 519570.8572 274534.8216 273374.1277 285195.9582 338111.8671 572437.5164 351350.8377 619441.9031 510362.2265 568849.0919 582111.1917 514245.2244 657444.9843 887722.1564 671888.4555 652673.6712 3609313.249 3727157.834 3610683.251 Uridine 5'-diphosphogalactose 1940591.698 2187111.415 1528599.83 26868811.53 29702319.8 20218003.45 36077727.65 38518265.4 34869870.64 28372383.49 31556294.54 27718171.73 32327488.94 32475129.61 23174887.79 16920142.57 19820498.24 19389477.9 3835164.103 3950221.82 4059565.159 14522432.06 16622466.31 14581280.31 Uridine monophosphate (UMP) 19039273.18 14542997.72 17647510.86 26472917.51 34605133.38 31891621.92 98859038.14 71491181.16 100662445.7 70675907.19 70447324.26 71775837.7 16981421.16 26833479.38 22496642.74 10050161 16538824.88 13482044.19 73435495.97 79851763 94936050.56 37341357.86 35627986.01 37371000.35 Uridine-5'-monophosphate 23517250.98 22955423.63 11198948.73 24065628.98 27215487.73 25385459.31 54051089.12 47984316.86 51889067.06 35090723.01 33983380.57 48004110.58 8521348.365 13686218.43 12333579.75 5564046.732 7493952.687 7033579.738 53563555.67 58918044.5 67953693.13 32420183.38 32267145.77 32420943.78 Valifenalate 598656.5497 1026908.922 1139276.176 1474142.757 2374958.063 2134473.384 799145.4754 1476891.384 1354601.529 1142228.655 514721.4336 1163385.883 1348214.644 765923.3534 1548767.548 1069164.465 1455437.467 567024.2749 351030.5682 2111822.404 564198.0353 1130929.131 897078.0837 1124930.52 Vanillic acid + O-sulfonateHex 582044.1463 650750.0689 581856.8983 752942.4169 529722.5879 509397.6599 743477.2978 781848.7254 510361.6384 8363179.533 4747148.774 6268861.591 7365593.697 7900943.836 6400932.595 4479168.779 6558168.888 3299304.531 10901142.7 4688457.988 6692484.38 4026408.489 4507409.366 4044838.237 Vanillin 6975618.984 5313545.657 4742259.914 1520652.846 4350710.359 4023006.83 9236083.634 2326862.267 5902849.957 29703954.88 28914788.59 20767828.9 30519657.52 18255335.59 10631806.36 22536126.05 19760776.78 18357082.37 12231317.42 26587513.7 24742764.97 16264768.1 20351767.11 16960361.68 Variabiloside A 28679958.43 32811446.35 33094101.4 38488419.84 38285946.35 26693341.55 11587144.98 13167841.01 7110424.697 279001.2107 283048.2987 309122.3407 234600.184 357053.9023 275765.9652 239791.3279 266958.7746 227397.9394 519984.6631 999799.5991 438709.3662 9425267.393 8365158.96 9438956.155 Vicenin-1 6"-O-acetate 58139943.48 58779044.32 67297137.23 57849398.72 66915553.01 47952440.69 16857818.86 20714553.55 13773271.67 5955187.868 6352551.971 20397905.71 2717076.972 4206964.857 2232645.314 4100189.119 1276354.618 2365827.776 3410763.158 1796579.903 1758262.528 15364123.11 16246488.14 15365778.62 Vincristine 42091134.19 39472263.14 37768409.02 5535065.085 4019846.599 5879908.307 658458.7213 673909.6843 656247.736 706168.3548 664152.2354 609753.5683 565364.4199 593328.645 483742.2682 610741.4986 548188.8809 466787.0269 532782.8141 518428.4349 397739.7551 5342688.9 6421645.518 5419075.454 Vitexin 4826962.884 4756660.398 5669076.125 4301594.513 6084871.632 5429098.386 4688638.116 5204803.807 4827220.848 7332110.481 7190574.903 5456693.273 1192658.901 6417499.352 3221566.796 9490444.68 996204.0802 1304957.967 1736359.291 2508733.885 1843634.579 3503765.534 3478114.981 3504408.662 Vitexin 3"',4"'-Di-O-acetyl 2"-O-rhamnoside 209497.5873 184992.8519 170072.6713 91714.39431 88447.03291 82298.47708 100628.2554 92043.77653 87740.774 101531.1645 100457.7081 93669.75907 3144147.374 3965939.271 3769771.056 1874644.738 3635871.891 1481565.101 1570035.192 423240.2517 1435114.604 755632.2031 750261.1421 755343.2923 Xanthine 8857366.999 7872574.492 11205694.36 175215.4064 448713.4692 298196.0624 111175.2988 109880.7197 95110.97381 167807.8602 141060.9701 131546.3113 236811.3072 204176.1468 209854.2184 339577.1555 319622.5763 281000.1938 286957.0846 318019.2969 286285.5944 1535224.954 1361933.856 1533223.674 Xanthoangelol G 162430.0517 128042.8416 115301.1697 93425.7771 84330.83988 72785.145 100999.6133 76910.82919 75290.71667 2012013.526 2678438.067 1212909.883 762236.3911 3010074.946 5428177.85 641329.2321 1777602.26 1007201.518 681358.7031 263741.7651 687897.6515 1126338.459 1038266.005 1115727.63 Xanthosine 5062339.373 5932716.345 6087978.419 6756414.01 7517153.72 5581831.208 1862487.914 1316748.561 1322216.309 829730.0391 848704.6193 942773.3114 1096274.895 1056118.745 1206979.336 1012405.692 850459.8805 1001738.668 468219.8492 405025.3882 492504.694 2183965.263 2519728.24 2187878.183 Zimelidine 341872.1169 336648.9648 302588.4093 109088.4194 106026.3988 115464.3962 105267.7827 108816.3443 98770.89511 502011.1305 395637.0994 1086476.538 3591624.802 3371993.973 3804161.68 3741508.981 3735583.595 4400969.563 1848029.943 2537500.757 2722996.198 849853.569 774470.6219 849203.9029 Ziprasidone 257930.4173 272213.7298 208158.5602 190118.9666 454817.0465 441768.6775 447286.8132 436195.3302 469013.2478 2189672.556 1859809.266 2585187.45 2465905.022 2050539.241 2628017.883 1626851.654 2327011.269 2226858.829 673385.3275 670981.8231 903301.8479 815226.5759 848568.8115 814064.2639 Zopiclone 1791783.09 2481364.489 1273882.369 3046488.464 6240145.375 4438470.187 2131286.598 847259.2718 1515820.474 591032.4049 526949.8429 411671.8014 1420920.262 1007995.555 799712.8336 1186105.004 1676490.353 909513.6398 1366007.558 1160847.173 625376.4148 1808548.784 1272937.908 1749739.533 Zuclopenthixol 129034.3887 142488.0282 119460.2961 143445.4679 103473.5224 93385.57567 1346333.086 455789.52 895607.7988 4090665.92 5518545.719 4647344.003 443046.4624 476258.6685 766495.7131 335153.9956 389503.9681 135919.4174 149446.6409 139901.2397 131317.3203 869143.9915 875494.8642 869503.1267 [2-hydroxy-3-[hydroxy-[2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] octadecanoate 16307792.94 16980264.71 16206210.13 855860.7432 657433.9423 1658319.827 193902.2574 173341.6486 261698.102 169105.5387 163412.7297 170878.0724 161717.6567 170962.0212 185054.2665 197329.5446 321800.4193 305168.3356 1570294.846 1289970.935 1235872.238 3215438.307 3174545.3 3215059.476 [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-4,5-dimethoxybenzoate 10892250.02 10564409.57 9856790.164 5910947.729 7642306.954 7040759.554 2603448.975 3390344 2143401.596 999363.6634 1032367.648 1567166.054 1463917.797 1310542.628 1380309.48 1270967.887 974659.9148 944015.7383 230084.6524 924281.0974 501811.9028 4103989.438 4188741.509 4104932.088 alpha-D-Glucopyranosyl 2-O-(2-methylbutanoyl)-alpha-D-glucopyranoside 225987.5973 249353.5968 269682.3453 1200424.72 175199.8435 655539.6735 10535510.82 14696125.06 15357382.3 4884257.925 7004095.893 7611640.009 2394942.005 2824672.193 4235035.028 3979758.096 4084011.941 6181270.718 1289423.271 3341728.25 6954606.542 4540961.209 4351275.18 4568373.966 eriodictyol-7-O-glucoside 7872207.331 8264844.117 8678720.861 29025529.29 33785942.64 17499644.13 8328784.293 20721591.02 7636818.774 7446249.841 6819014.725 5340673.749 2687508.31 1845347.463 2084023.246 3724522.797 3555004.384 6423580.447 2040469.685 6761299.62 8247022.274 7425243.205 7589159.062 7422862.812 feruloyltyramine 139642676.5 137631826 148856658.4 2084080.091 1412637.208 4673800.424 1085581.914 970690.8763 662060.098 15343158.2 36853671.02 19129460.76 20031774.55 8419545.783 14039180.99 7904058.062 5556018.555 13524923.15 7666282.389 10587163.11 16241640.63 27102468.84 28780472.68 27099868.22 gamma-Glutamylleucine 634376254 671621106.7 641825750.5 30366547.35 5904099.837 29502880.8 606824.1591 689054.9786 1440398.45 1075553.526 843444.5547 949550.2023 818314.6482 674026.0301 663064.0323 1806764.464 1520595.102 1958105.338 166153402 135302990.8 109504686.2 148860278.3 151704443 148853377.1 gamma-Glutamylmethionine 57610273.71 58152880.03 54724360.42 1731787.72 1104526.888 1989009.167 76399.42432 74514.00227 69483.37787 71838.07693 68429.54249 69838.20449 98108.431 69140.72272 78764.17762 104006.6116 104412.0346 98186.17217 28233929.69 20399137 21056058.46 12834267.17 13567280.83 12847075.23 p-Coumaryl alcohol 1396739.903 821270.1788 858320.2239 139612.9285 143853.9109 126955.4689 140144.1737 138010.8254 155003.597 2023163.046 1490487.356 2510988.034 2478151.666 5153305.046 2997564.65 1833329.122 4006805.436 2116769.244 2157100.204 1198580.924 1158435.1 734173.8054 687540.5479 733821.3007 {(1R,2R)-2-[(2Z)-5-(Hexopyranosyloxy)-2-penten-1-yl]-3-oxocyclopentyl}acetic acid 156168955.9 170151014.9 178888277.9 29981565.18 35660316.56 38844247.06 15335034.4 17816395.09 27199557.97 12057769.87 15904609.7 16175747.99 4532575.075 16264346.44 17489648.39 6870734.131 28731171.78 10425620.07 6634873.996 17032613.13 7667502.089 48687843.04 55243443.64 48558444.51 Trehalose 11236216.47 10477473.88 11009530.33 124807735.6 139502447.5 122303270.4 313351596 347080105.5 252909686.5 341095595.7 276272148.1 582469631.6 1853917316 1641910869 1653810423 998147063.6 873889645.3 837885528.6 99518590.26 49725974.57 77037060.74 444512903.1 449761900.6 444473337.3 D-Glucopyranuronic acid 41126233.15 44348737.35 45571951.16 78773188.59 80804892.41 68820410.43 160398666.2 145163555.9 134006345.3 76893297.23 80752714.36 67526996.53 54520152.14 60048959.98 66733794.23 87564638.32 67423804.75 84831560.91 91827496.16 113558426 88873855.88 83301221.35 94414212.81 83287325.28 Ribono-1,4-lactone 275939291.1 274790991.5 259940989.3 384433143.3 426529249.5 408782312 184648172.4 220986008.3 122144542.2 88043133.42 88411533.68 70151845.5 45780215.95 54499624.76 60603123.23 64188721.76 57668287.91 58385233.94 78978897.37 66021213.36 68676782.76 154007987.9 157484766.1 154055175.5 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name RefMet Name Exact mass Formula Super class Main class Sub class Capsaicin Capsaicin 305.1991 C18H27NO3 Benzenoids Phenols Methoxyphenols Dihydrocapsaicin Dihydrocapsaicin 307.2147 C18H29NO3 Benzenoids Phenols Methoxyphenols Nonivamide - Oleamide Oleamide 281.2719 C18H35NO Fatty Acyls Fatty amides Primary amides Stearamide Stearamide 283.2875 C18H37NO Fatty Acyls Fatty amides Primary amides Caffeoyl putrescin (isomer of 1059) - 4-Acetamidobutanoic acid 4-Acetamidobutanoic acid 145.0739 C6H11NO3 Organic acids Amino acids and peptides Amino acids HomodihydrocapsaicinI - Homocapsaicin Homocapsaicin 319.2147 C19H29NO3 Benzenoids Phenols Methoxyphenols Isoleucine Isoleucine 131.0946 C6H13NO2 Organic acids Amino acids and peptides Amino acids Choline Choline 104.1075 C5H14NO Organic nitrogen compounds Cholines Cholines Tropine Pseudotropine 141.1154 C8H15NO Alkaloids Ornithine alkaloids Tropane alkaloids Pheophorbide A Pheophorbide a 592.2686 C35H36N4O5 Organoheterocyclic compounds Tetrapyrroles Tetrapyrroles 4-Methoxybenzaldehyde - L-Glutamine Glutamine 146.0691 C5H10N2O3 Organic acids Amino acids and peptides Amino acids Valine Valine 117.079 C5H11NO2 Organic acids Amino acids and peptides Amino acids L-Phenylalanine Phenylalanine 165.079 C9H11NO2 Organic acids Amino acids and peptides Amino acids 1-Dodecyl-2-pyrrolidinone - Feruloyl putrescine (isomer of 1173) - Hexadecanamide Palmitamide 255.2562 C16H33NO Fatty Acyls Fatty amides Primary amides Quercetin Quercetin 302.0427 C15H10O7 Polyketides Flavonoids Flavones and Flavonols trans-3-Indoleacrylic acid - Hydrocortisone 17-Butyrate - DL-Tryptophan Tryptophan 204.0899 C11H12N2O2 Organic acids Amino acids and peptides Amino acids L-Tyrosine Tyrosine 181.0739 C9H11NO3 Organic acids Amino acids and peptides Amino acids L-Pyroglutamic acid Pyroglutamic acid 129.0426 C5H7NO3 Organic acids Amino acids and peptides Amino acids 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylideneamin - Flemistrictin E - (1r,3R,4s,5S)-4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3,5-trihydroxycyclohexane-1-carboxylic acid - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one Quercitrin 448.1006 C21H20O11 Polyketides Flavonoids Flavones and Flavonols Proline Proline 115.0633 C5H9NO2 Organic acids Amino acids and peptides Amino acids Tridemorph Tridemorph 297.3032 C19H39NO Organoheterocyclic compounds Morpholines Morpholines Adenosine Adenosine 267.0968 C10H13N5O4 Nucleic acids Purines Purine ribonucleosides Brosimacutin C - Tranexamic Acid Tranexamic acid 157.1103 C8H15NO2 Organic acids Amino acids and peptides Amino acids WLH - Resiniferatoxin - Pyridoxine + O-Hex - 2-benzyl-6-hydroxy-2-azabicyclo[2.2.2]octan-3-one - 7-Hydroxycoumarine - DL-Arginine Arginine 174.1117 C6H14N4O2 Organic acids Amino acids and peptides Amino acids N6,N6,N6-Trimethyl-L-lysine N-6-Trimethyllysine 188.1525 C9H20N2O2 Organic acids Amino acids and peptides Amino acids Dodecyltrimethylammonium - D-(+)-Maltose Maltose 342.1162 C12H22O11 Carbohydrates Disaccharides Disaccharides Oleandrin Oleandrin 576.3298 C32H48O9 Sterol Lipids Sterols Cardanolides Spermidine Spermidine 145.1579 C7H19N3 Alkaloids Ornithine alkaloids Polyamines L-Glutathione (reduced) Glutathione 307.0838 C10H17N3O6S Organic acids Amino acids and peptides Tripeptides PV8 - LPC 18:2 LPC 18:2 519.3325 C26H50NO7P Glycerophospholipids Glycerophosphocholines LPC MDPV - 1,3-Dimethylbutylamine - OPEO - 4-AMINOBUTANOATE gamma-Aminobutyric acid 103.0633 C4H9NO2 Fatty Acyls Fatty acids Amino FA DL-Stachydrine Stachydrine 144.1025 C7H14NO2 Organic acids Amino acids and peptides Amino acids Dobutamine - PC(16:0/0:0) LPC 16:0/0:0 495.3325 C24H50NO7P Glycerophospholipids Glycerophosphocholines LPC (1aR,2E,4aR,6S,7S,7aR,8R,11aS)-1,1,3,6-Tetramethyl-9-methylene-4-oxo-1,1a,4,5,6,7,7a,8,9,10,11,11a-dodecahydro-4aH-cyclopenta[a]cyclopropa[f][11]annulene-4a,7,8-triyl triacetate - NCGC00169550-02!(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide [IIN-based: Match] - Putrescine Putrescine 88.1 C4H12N2 Fatty Acyls Fatty amines Monoalkylamines (1S,4S,5R,9R,13S)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0a,a.0,a]hexadec-10-ene-5-carboxylic acid - Pantothenic acid Pantothenic acid 219.1107 C9H17NO5 Organic acids Amino acids and peptides Amino acids 2-(hydroxymethyl)-6-{5-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy}oxane-3,4,5-triol - Agmatine Agmatine 130.1218 C5H14N4 Alkaloids Ornithine alkaloids Polyamines Tiaprofenic acid - Ipratropium Ipratropium 332.2226 C20H30NO3 Alkaloids Ornithine alkaloids Tropane alkaloids Methyl cinnamate Methyl cinnamate 162.0681 C10H10O2 Organic acids Phenylpropanoids Cinnamic acids Ecgonine Ecgonine 185.1052 C9H15NO3 Alkaloids Ornithine alkaloids Tropane alkaloids (2E,4E)-N-(2-methylpropyl)dodeca-2,4-dienamide - Decanamide Decanamide 171.1623 C10H21NO Fatty Acyls Fatty amides Primary amides Abietic acid Abietic acid 302.2246 C20H30O2 Prenol Lipids Isoprenoids C20 isoprenoids 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one - Methionine Methionine 149.0511 C5H11NO2S Organic acids Amino acids and peptides Amino acids Spermine Spermine 202.2157 C10H26N4 Alkaloids Ornithine alkaloids Polyamines Phloroglucinol - Terbucarb - PHOSPHORYLCHOLINE Choline phosphate 183.066 C5H14NO4P Organic nitrogen compounds Cholines Cholines NP-016582 - 1-palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine LPE 16:0/0:0 453.2855 C21H44NO7P Glycerophospholipids Glycerophosphoethanolamines LPE Atropine (R)-Atropine 289.1678 C17H23NO3 Benzenoids Phenylacetic acids Phenylacetic acids 5'-S-Methyl-5'-thioadenosine 5'-Methylthioadenosine 297.0896 C11H15N5O3S Nucleic acids Purines Purine ribonucleosides NP-013366 - (2R,3R,4S,5S,6R)-2-{[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dien-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol - 2-{3-[(4E)-6-Acetoxy-2-hydroxy-6-methyl-3-oxo-4-hepten-2-yl]-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,3a,4,5,5a,6,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl}-2-methylpropanoic acid - L-(+)-Citrulline Citrulline 175.0957 C6H13N3O3 Organic acids Amino acids and peptides Amino acids Adenosine 5'-monophosphate AMP 347.0631 C10H14N5O7P Nucleic acids Purines Purine rNMP Crotonic acid Crotonic acid 86.0368 C4H6O2 Fatty Acyls Fatty acids Unsaturated FA DL-Lysine Lysine 146.1055 C6H14N2O2 Organic acids Amino acids and peptides Amino acids Neosolaniol - Coumaroyl putrescin - Prolylleucine Pro-Leu 228.1474 C11H20N2O3 Organic acids Amino acids and peptides Dipeptides L(+)-Leucinol L- - Castillene B - Furaltadone - L-Glutathione oxidized Glutathione 307.0838 C10H17N3O6S Organic acids Amino acids and peptides Tripeptides Ramipril Ramipril 416.2311 C23H32N2O5 Organic acids Amino acids and peptides Dipeptides Testosterone Benzoate - Kaurane - L-Methionine sulfoxide - Nafronyl Oxalate - Spirodiclofen Spirodiclofen 410.1052 C21H24Cl2O4 Benzenoids Halobenzenes Chlorobenzenes L-Serine Serine 105.0426 C3H7NO3 Organic acids Amino acids and peptides Amino acids Citral Citral 152.1201 C10H16O Prenol Lipids Isoprenoids C10 isoprenoids Lactamide Lactamide 89.0477 C3H7NO2 Organic acids Carboxylic acids Other carboxylic acids NP-011319 - L-Aspartic acid Aspartic acid 133.0375 C4H7NO4 Organic acids Amino acids and peptides Amino acids D-(-)-Quinic acid Quinic acid 192.0634 C7H12O6 Polyketides Phenolic acids Phenolic acids Pachymic acid - Pinene-2-oxide - Bis(2-ethylhexyl) phthalate Bis(2-ethylhexyl)phthalate 390.277 C24H38O4 Polyketides Phenolic acids Phenolic acids 1-Stearoyl-sn-glycero-3-phosphocholine LPC 18:0/0:0 523.3638 C26H54NO7P Glycerophospholipids Glycerophosphocholines LPC Methacrylamide - Esmolol - Orientin - N-Methylcaprolactam - Laurolactam - N3,N4-Dimethyl-L-arginine - Sinapinic acid Sinapic acid 224.0685 C11H12O5 Organic acids Phenylpropanoids Cinnamic acids Bakuchalcone - L-Alanyl-L-proline Ala-Pro 186.1004 C8H14N2O3 Organic acids Amino acids and peptides Dipeptides SPI_270.2429_14.9 - Pyridoxine Pyridoxine 169.0739 C8H11NO3 Alkaloids Nicotinic acid alkaloids Pyridine alkaloids Isoamylamine 3-Methyl-1-butylamine 87.1048 C5H13N Fatty Acyls Fatty amines Monoalkylamines Isorhamnetin 3- (6"-malonylglucoside) - L-Histidine Histidine 155.0695 C6H9N3O2 Organic acids Amino acids and peptides Amino acids (1R,2S,3R,4R)-3-[(Cyclopentylmethyl)amino]-4-phenyl-1,2-cyclopentanediol - 2-Methoxy-N-[(3S,3aS,8S,9S,9aS,9bS)-3,5a,9-trimethyl-2-oxododecahydronaphtho[1,2-b]furan-8-yl]acetamide - Imazapyr - Linolenic acid Octadecatrienoic acid 278.2246 C18H30O2 Fatty Acyls Fatty acids Unsaturated FA Kanzonol B - Esprocarb - DNH - 3,4,5,2',4',6'-Hexahydroxychalcone 2'-glucoside - Brosimacutin G - Ferulic acid trans-Ferulic acid 194.0579 C10H10O4 Organic acids Phenylpropanoids Cinnamic acids Crotonoside Crotonoside 283.0917 C10H13N5O5 Nucleic acids Purines Purine ribonucleosides Bis(2-ethylhexyl) amine - Spiroxamine - nor-6-xycodol - Mometasone Furoate - 2-Amino-1,3,4-octadecanetriol - (9cis)-Retinal 9-cis-Retinal 284.214 C20H28O Prenol Lipids Isoprenoids Retinoids Betaxolol - Quercetin 3-O-rhamnoside-7-O-glucoside - 1,2-dihydroxyheptadec-16-yn-4-yl acetate - Corymboside - 3,4-EDMA - Timosaponin A-III A- - PEG n7 - Isorhamnetin Isorhamnetin 316.0583 C16H12O7 Polyketides Flavonoids Flavones and Flavonols Nuarimol - Kukoamine A - L-Cystine Cystine 240.0239 C6H12N2O4S2 Organic acids Amino acids and peptides Amino acids LPC 18:3 LPC 18:3 517.3168 C26H48NO7P Glycerophospholipids Glycerophosphocholines LPC Tricoumaroyl spermidine (isomer of 2951) - N,N-Diethyldodecanamide - 4-Coumaric acid cis-p-Coumaric acid 164.0473 C9H8O3 Organic acids Phenylpropanoids Coumaric acids Resibufogenin Resibufogenin 384.2301 C24H32O4 Sterol Lipids Sterols Bufanolides Pipecolic acid Pipecolic acid 129.079 C6H11NO2 Organic acids Amino acids and peptides Amino acids Uracil Uracil 112.0273 C4H4N2O2 Nucleic acids Pyrimidines Other pyrimidines 1-Linoleoyl glycerol MG 18:2 354.277 C21H38O4 Glycerolipids Monoradylglycerols MG PEG n6 - 2-(benzylamino)-6-methyl-5-(2-methyl-1,3-thiazol-4-yl)nicotinonitrile - Luteolin 7- (6"-malonylneohesperidoside) - 2-Furoic acid 2-Furoic acid 112.016 C5H4O3 Organoheterocyclic compounds Furoic acids Furoic acid derivatives Eicosapentaenoic acid Eicosapentaenoic acid 302.2246 C20H30O2 Fatty Acyls Fatty acids Unsaturated FA 5-Fluoro-3,5-AB-PFUPPYCA - Prespatane - 3-{2-[(1R,4aS,5R,8aS)-5,8a-dimethyl-2-methylidene-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-decahydronaphthalen-1-yl]ethyl}-2,5-dihydrofuran-2-one - Orientin 2"-O-beta-L-arabinofuranoside - 5,8-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one - Nicotinic acid Nicotinic acid 123.032 C6H5NO2 Alkaloids Nicotinic acid alkaloids Pyridine alkaloids Ciclesonide - NP-020583 - 4-Hydroxycoumarin 4-Hydroxycoumarin 162.0317 C9H6O3 Polyketides Flavonoids Coumarins Aminobutyl benzamide - Drospirenone - Hydrocortisone Aceponate - 2,2,6,6-Tetramethyl-1-piperidinol (TEMPO) - 12-Oxo phytodienoic acid - Valpromide - NP-013538 - Phenmetrazine Phenmetrazine 177.1154 C11H15NO Organoheterocyclic compounds Morpholines Morpholines 1-Methyladenine 1-Methyladenine 149.0701 C6H7N5 Nucleic acids Purines Aminopurines Furmecyclox Furmecyclox 251.1521 C14H21NO3 Organoheterocyclic compounds Furoic acids Furoic acid derivatives 2-[4a-methyl-8-methylidene-4-(3-methylpentanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid - 2,4-difluorophenyl 4-{[(5-{[(dimethylamino)methylidene]amino}-1,3,4-thiadiazol-2-yl)thio]methyl}benzoate - NP-015559 - (S)-Nicotine Nicotine 162.1157 C10H14N2 Alkaloids Nicotinic acid alkaloids Pyridine alkaloids 1,4-dihydroxyheptadec-16-en-2-yl acetate - Coniferylaldehyde Coniferyl aldehyde 178.063 C10H10O3 Organic acids Phenylpropanoids Cinnamic acids Pyraclofos - LPC 18:1 LPC 18:1 521.3481 C26H52NO7P Glycerophospholipids Glycerophosphocholines LPC Exemestane Exemestane 296.1776 C20H24O2 Sterol Lipids Steroids C19 Steroids p-Coumaric acid p - Anhydroicaritin 3-rhamnosyl- (1->2) -rhamnoside - Decoquinate - Acetophenone Acetophenone 120.0575 C8H8O Organic oxygen compounds Acetophenones Acetophenones methyl 2-[4-ethenyl-2,6-dihydroxy-3-(3-hydroxyprop-1-en-2-yl)-4-methylcyclohexyl]prop-2-enoate - Spinetoram 2 - PEG n8 - Caffeic acid Caffeic acid 180.0423 C9H8O4 Organic acids Phenylpropanoids Cinnamic acids Nicotinamide adenine dinucleotide (NAD+) NA-D+ 663.1091 C21H27N7O14P2 Nucleic acids Nicotinamides Nicotinamide dinucleotides Pramocaine Pramocaine 293.1991 C17H27NO3 Benzenoids Phenols Phenol ethers Phthalic Acid,Bis-N-Heptyl Ester - Nadolol Nadolol 309.194 C17H27NO4 Benzenoids Benzenes Other benzenes Eleostearic acid - Bis(4-ethylbenzylidene)sorbitol - Melafolone - NCGC00385377-01_C19H32O7_4-(2,6,6-Trimethyl-4-oxo-2-cyclohexen-1-yl)-2-butanyl beta-D-glucopyranoside - Diosgenin glucoside - Prohexadione - Mesterolone Mesterolone 304.2402 C20H32O2 Sterol Lipids Steroids C19 Steroids Viloxazine - NCGC00180410-02!3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one - Quercetin-3-D-glucoside - N'2-{2-[(4-Chlorophenyl)thio]ethanimidoyl}-1-methyl-1H-pyrrole-2-carbohydrazide - Methyl 4-hydroxy-3-methoxycinnamate - Guanine Guanine 151.0494 C5H5N5O Nucleic acids Purines Hypoxanthines 5,7-Dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-4H-chromen-4-one - Pentadecanoyl Ethanolamide Pentadecanoyl-EA 285.2668 C17H35NO2 Fatty Acyls Fatty amides NAE Allyl 2-(1H-benzimidazol-2-yl)-2-cyano-N-phenylethanimidothioate - BMK methyl glycidate - Meperidine-d5 Meperidine 247.1572 C15H21NO2 Organoheterocyclic compounds Phenylpiperidines Phenylpiperidines Penbutolol Penbutolol 291.2198 C18H29NO2 Benzenoids Phenols Phenol ethers 1,5-Naphthalenediamine 1,5-Naphthalenediamine 158.0844 C10H10N2 Benzenoids Naphthalenes Naphthalenes Oxatomide - S-Adenosylmethionine S-Adenosylmethionine 399.1451 C15H23N6O5S Nucleic acids Purines Other purines PEG n5 Pentaethylene glycol 238.1416 C10H22O6 Organic oxygen compounds Dialkyl ethers Polyethylene glycols Glycyl-L-leucine Gly-Leu 188.1161 C8H16N2O3 Organic acids Amino acids and peptides Dipeptides Cannabidiol - Propylaminopentiophenone - 4-Hydroxybenzaldehyde 4-Hydroxybenzaldehyde 122.0368 C7H6O2 Polyketides Phenolic acids Phenolic acids Apocynin Apocynin 166.063 C9H10O3 Polyketides Phenolic acids Phenolic acids 9S,13R-12-Oxophytodienoic acid - Hydroxyacetildenafil - Adunctin E - Davallioside A - Glycopyrrolate - NP-008882 - NP-021781 - Cyclohexylamine Cyclohexylamine 99.1048 C6H13N Organic nitrogen compounds Cyclohexylamines Cyclohexylamines Flavone base + 4O, O-MalonylHex - 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one - Clareolide - Palmitoleic acid Palmitoleic acid 254.2246 C16H30O2 Fatty Acyls Fatty acids Unsaturated FA p-Coumaraldehyde (E)-3-(4-Hydroxyphenyl)-2-propenal 148.0524 C9H8O2 Organic acids Phenylpropanoids Cinnamic acids Patulin - Tolycaine - NCGC00186665-03!2,3-dihydroxypropyl hexadecanoate - Phthalic Acid, Bis-Hexyl Ester - trans-Aconitic acid trans-Aconitic acid 174.0164 C6H6O6 Organic acids Carboxylic acids Tricarboxylic acids Aminocarb - 4-Methoxy PV8 - Benoxinate - NP-000734 - Isoorientin 4'-O-glucoside 2"-O-p-hydroxybenzoate - 4-chloro-5-morpholino-2-quinoxalin-2-ylpyridazin-3(2H)-one - N-Fructosyl isoleucine - Isoscutellarein 7- (6"'-acetylallosyl- (1->2) -glucoside) - NCGC00347859-02!2,3-dihydroxypropyl 13-methyltetradecanoate - 3,4,2'-Trihydroxy-6",6"-dimethylpyrano [ 2",3":4',3' ] chalcone - Dinophysistoxin-1 Dinophysistoxin-1 818.4816 C45H70O13 Organic oxygen compounds Organooxygen compounds Ethers Schaftoside - N-Desmethylvenlafaxine - Oxprenolol - Ala-Ile Ala-Ile 202.1317 C9H18N2O3 Organic acids Amino acids and peptides Dipeptides NP-006989(12) - Sorbic acid Sorbic acid 112.0524 C6H8O2 Fatty Acyls Fatty acids Unsaturated FA Okanin 4'-alpha-L-arabinofuranosyl- (1->4) -glucoside - 4-Methoxycinnamic acid 4-Methoxycinnamic acid 178.063 C10H10O3 Organic acids Phenylpropanoids Cinnamic acids Ouabain Ouabain 584.2833 C29H44O12 Sterol Lipids Sterols Cardanolides gamma-Decalactone - N,N-Dimethylsphingosine N,N-Dimethylsphingosine 327.3137 C20H41NO2 Sphingolipids Sphingoid bases Sphingoid base analogs 9-Oxo-10(E),12(E)-octadecadienoic acid - Norfludiazepam - Erythrono-1,4-lactone Erythrono-1,4-lactone 118.0266 C4H6O4 Organoheterocyclic compounds Lactones Gamma butyrolactones Gancaonin J - Diacetalol - Oxitropium - 2-Isopropyl-5-thieno[3,2-b]thiophen-2-yl-1,3,4-oxadiazole - Tyramine Tyramine 137.0841 C8H11NO Alkaloids Tyrosine alkaloids Phenylethylamines Rubone Rubone 374.1366 C20H22O7 Polyketides Flavonoids Other flavonoids Anthocyanidin base+3O, O-MalonylHex - Toliprolol - Leucylleucine Leu-Leu 244.1787 C12H24N2O3 Organic acids Amino acids and peptides Dipeptides 4-Methyl PV8 - Grossamide or its isomer (not validated) - Sinapine Sinapine 310.1654 C16H24NO5 Organic acids Phenylpropanoids Cinnamic acids 3,4-Methylenedioxy--pyrrolidinopropiophenone - PCEEA - Ala-Leu Ala-Leu 202.1317 C9H18N2O3 Organic acids Amino acids and peptides Dipeptides Diospyrin - phenylethylamide 275 - Vitexin 6"-O-malonyl 2"-O-xyloside - Metazachlor Metazachlor 277.0982 C14H16ClN3O Benzenoids Anilides Anilides Procainamide Procainamide 235.1685 C13H21N3O Benzenoids Benzenes Benzoic acids Fenpropimorph - Leucine methyl ester - Heroin-d3 - (S)-N-alpha-benzoylarginine ethyl ester - NCGC00169371-02!(E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide - 5-Dihydrotestosterone - Lauric isopropanolamide - N,N'-Dicyclohexylurea - Xanthoangelol E - Uridine Uridine 244.0695 C9H12N2O6 Nucleic acids Pyrimidines Pyrimidine ribonucleosides Phloretin 3',5'-Di-C-glucoside - NP-019498 - 1-(4-benzhydrylpiperazino)-3-[4-(1,2,3-thiadiazol-4-yl)phenoxy]-2-propanol - (2E)-3-(4-Hydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]acrylamide - Phenacetin Phenacetin 179.0946 C10H13NO2 Benzenoids Phenols Phenol ethers Dibutylone - Bufexamac Bufexamac 223.1208 C12H17NO3 Benzenoids Benzenes Other benzenes Narasin - Demethylwedelolactone - PV9 - 2-Palmitoylglycerol MG 0:0/16:0/0:0 330.277 C19H38O4 Glycerolipids Monoradylglycerols MG 3-{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid - Leucylalanine Leu-Ala 202.1317 C9H18N2O3 Organic acids Amino acids and peptides Dipeptides Linoleoyl ethanolamide Linoleoyl-EA 323.2824 C20H37NO2 Fatty Acyls Fatty amides NAE Coumaroyl agmatine (isomer of 1297) - Triethyl phosphate Triethyl phosphate 182.0708 C6H15O4P Organic acids Organic phosphoric acids Phosphate esters 3,5-Dimethoxy-4-hydroxybenzaldehyde - Ecgonine methyl ester - Kaempferol Kaempferol 286.0477 C15H10O6 Polyketides Flavonoids Flavones and Flavonols 9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.0a,]undec-6-ene-6-carboxylic acid - Leucylproline Leu-Pro 228.1474 C11H20N2O3 Organic acids Amino acids and peptides Dipeptides All trans retinal Retinal 284.214 C20H28O Prenol Lipids Isoprenoids Retinoids Palmitoyl ethanolamide Palmitoyl-EA 299.2824 C18H37NO2 Fatty Acyls Fatty amides NAE Buflomedil - N-Methyldioctylamine - Pulegone Pulegone 152.1201 C10H16O Prenol Lipids Isoprenoids C10 isoprenoids (-)-Caryophyllene oxide Caryophyllene alpha-oxide 220.1827 C15H24O Prenol Lipids Isoprenoids C15 isoprenoids Spiramycin - Acetylarginine N-Acetylarginine 216.1222 C8H16N4O3 Organic acids Amino acids and peptides Amino acids 6-Hydrocodol N-oxide - Tepraloxydim - Scutellarein 7- (6"-malonylglucoside) - Convolvamine - Guanosine 5'-monophosphate GMP 363.058 C10H14N5O8P Nucleic acids Purines Purine rNMP Dihydrokanakugiol - Skimmin - 3-Methoxy prostaglandin F1 - Cycluron - 6-Methoxyquinoline 6-Methoxyquinoline 159.0684 C10H9NO Alkaloids Anthranilic acid alkaloids Quinazoline alkaloids L-5-Hydroxytryptophan - Valethamate - 3,5,7-trihydroxy-2-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one - Germacrone - Etoxazole Etoxazole 359.1697 C21H23F2NO2 Benzenoids Benzenes Phenylpropanes Isoleucylserine Ile-Ser 218.1267 C9H18N2O4 Organic acids Amino acids and peptides Dipeptides L-Kynurenine Kynurenine 208.0848 C10H12N2O3 Organic acids Amino acids and peptides Amino acids Phthalic anhydride - NP-020760 - SLH - Aspartylphenylalanine Asp-Phe 280.1059 C13H16N2O5 Organic acids Amino acids and peptides Dipeptides 1-heptadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine LPC 17:0/0:0 509.3481 C25H52NO7P Glycerophospholipids Glycerophosphocholines LPC 3-{2-[(1R,4aS,5R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethyl}-2,5-dihydrofuran-2-one - Dihydrosphingosine Sphinganine 301.2981 C18H39NO2 Sphingolipids Sphingoid bases Sphinganines 8- (3"-Hydroxy-3"-methylbutyl) kaempferol 4'-methyl ether 7-glucoside - Prunin - Ethylmorphine - 3,4,4',alpha-Tetrahydroxy-2'-methoxydihydrochalcone - Levallorphan Levallorphan 283.1936 C19H25NO Alkaloids Tyrosine alkaloids Morphinan alkaloids Prochlorperazine Prochlorperazine 373.1379 C20H24ClN3S Organoheterocyclic compounds Phenothiazines Phenothiazines Glibornuride - L-Glutamyl-L-glutamic acid - 3',4'-Methylenedioxy-2,4,6,beta-tetramethoxychalcone - Leucylvaline Leu-Val 230.163 C11H22N2O3 Organic acids Amino acids and peptides Dipeptides 4'-Methoxyacetophenone - Buphedrine - Lacosamide - NP-019725 - Diphenidine - 6-Oxycodol N-oxide - N'-hydroxy-3-[3-(trifluoromethyl)phenoxy]pyrazine-2-carboximidamide - Methyllinderatin - Oleoyl ethanolamide Oleoyl-EA 325.2981 C20H39NO2 Fatty Acyls Fatty amides NAE D-(+)-Camphor - Oxyphenonium - NP-022405 - Taxifolin 3-galactosyl- (1->6) -glucoside - N6-Threonylcarbamoyladenosine N6-Carbamoyl-L-threonyladenosine 412.1343 C15H20N6O8 Nucleic acids Purines Purine ribonucleosides Lupeol - FL1AUNGS0001_a - L-Tyrosine methyl ester Methyl tyrosinate 195.0895 C10H13NO3 Organic acids Amino acids and peptides Amino acid esters 2'-Hydroxyaurone 2'-gentiobioside - Meprobamate Meprobamate 218.1267 C9H18N2O4 Organic oxygen compounds Carbonyl compounds Urethanes (2E,2'E)-N,N'-1,4-Butanediylbis[3-(4-hydroxyphenyl)acrylamide] - 1,5-Anhydro-1-[5,7-dihydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]hexitol - Octinoxate - Deacetyl Diltiazem - Dehydroepiandrosterone (DHEA) - Okanin 3',4'-diglucoside - 4-Pyridineacetic acid - Methyl 4-hydroxycinnamate 4- - Alpha-Zearalanol - 3,6,9,12-Tetraoxatetracosan-1-ol - 7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-3,4-dihydro-2H-1-benzopyran-4-one - Metalaxyl Metalaxyl 279.1471 C15H21NO4 Organic acids Amino acids and peptides Amino acids 19-Norandrostenedione - (6E)-4,5,8-Trihydroxy-10-(2-hydroxypentyl)-3,3-dimethyl-3,4,5,8,9,10-hexahydro-2H-oxecin-2-one - Rutin Rutin 610.1534 C27H30O16 Polyketides Flavonoids Flavones and Flavonols NP-005982 - Etodolac Etodolac 287.1521 C17H21NO3 Organoheterocyclic compounds Indolyl carboxylic acids Indolyl carboxylic acids Cynaroside - Diafenthiuron - Gitogenin Gitogenin 432.324 C27H44O4 Sterol Lipids Sterols Spirostanols Serylleucine Ser-Leu 218.1267 C9H18N2O4 Organic acids Amino acids and peptides Dipeptides 8-Hydroxyluteolin 4'-methyl ether 7- (6"'-acetylallosyl) (1->2) (6"-acetylglucoside) - Primobolan - Pyridoxal-5'-phosphate monohydrate - Matterionate A - Hydroxyitraconazole - Methiocarb-sulfone - Feruloyl O-methyldopamine - Pyrimethanil - (1S,3R,4R,5R)-1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid - 7-Methylguanosine 7-Methylguanosine 297.1073 C11H15N5O5 Nucleic acids Purines Purine ribonucleosides NP-017176 - Cyproconazole - 2-Aminooctadec-4-yne-1,3-diol - Methionine methyl ester - Alanyltyrosine Ala-Tyr 252.111 C12H16N2O4 Organic acids Amino acids and peptides Dipeptides 1,4a-Dimethyl-6-methylene-5-[2-(2-oxo-2,5-dihydro-3-furanyl)ethyl]decahydro-1-naphthalenecarboxylic acid - Senecionine Senecionine 335.1733 C18H25NO5 Polyketides Macrolides Macrolides Linolenic acid ethyl ester - Dimethyl phthalate Dimethyl phthalate 194.0579 C10H10O4 Polyketides Phenolic acids Phenolic acids Tebuconazole - Cafestol - Homo-anatoxin - (+/-)-C75 - Perillartine - Milbemectin A4 - Ethyl 6-[(2,4-dichlorophenyl)methylene]-5-oxo-5,6,7,8-tetrahydronaphthalene-2-carboxylate - NP-011548 - Mono(2-ethylhexyl) phthalate (MEHP) Monoethylhexyl phthalic acid 278.1518 C16H22O4 Polyketides Phenolic acids Phenolic acids Atenolol Atenolol 266.163 C14H22N2O3 Benzenoids Phenols Phenol ethers Cyclosulfamuron - N-Desethyl acetildenafil - Quercetin 3- (6"-malonylglucoside) -7-rhamnoside - Phenethylamine Phenylethylamine 121.0891 C8H11N Alkaloids Tyrosine alkaloids Phenylethylamines Naringenin Naringenin 272.0685 C15H12O5 Polyketides Flavonoids Flavanones Valylproline Val-Pro 214.1317 C10H18N2O3 Organic acids Amino acids and peptides Dipeptides (2E)-5-{(1R,4aS,5S,6R,8aS)-5-[(-D-Glucopyranosyloxy)methyl]-6-hydroxy-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl}-3-methyl-2-penten-1-yl -D-glucopyranoside - Sulfamerazine Sulfamerazine 264.0681 C11H12N4O2S Benzenoids Benzenes Benzenesulfonyl compounds N-Acetylserotonin N-Acetylserotonin 218.1055 C12H14N2O2 Alkaloids Tryptophan alkaloids Tryptamines 4-Methylumbelliferyl--D-glucopyranoside - Deoxycorticosterone Acetate Deoxycorticosterone acetate 372.2301 C23H32O4 Sterol Lipids Steroids C21 Steroids 3',5,7-Trihydroxy-4'-methoxyflavanone - zeta-Carotene - NP-002322 - 3-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]-1-hydroxyethyl}-2,5-dihydrofuran-2-one - FL2F19NC0002_a - Monoolein MG 18:1 356.2927 C21H40O4 Glycerolipids Monoradylglycerols MG 7- [ [ O-D-apio-beta-D-furanosyl- (1->2) -O- [ beta-D-glucopyranosyl- (1->4) ] -6-O- (carboxyacetyl) -beta-D-glucopyranosyl ] oxy ] -2- (3,4-dihydroxyphenyl) -5-hydroxy-4H-1-benzopyran-4-one - AZT - Pyriproxyfen - Convallatoxin - Chlordiazepoxide - Cetrimonium - Dimethyl Phthalate Dimethyl phthalate 194.0579 C10H10O4 Polyketides Phenolic acids Phenolic acids Glutamylphenylalanine (isomer of 1503) Glu-Phe 294.1216 C14H18N2O5 Organic acids Amino acids and peptides Dipeptides 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-4H-chromen-4-one - Ampelopsin 3'-methyl ether 4'-rhamnoside - Simeconazole - Oxadixyl - Cytidine Cytidine 243.0855 C9H13N3O5 Nucleic acids Pyrimidines Pyrimidine ribonucleosides L-Cysteine Cysteine 121.0198 C3H7NO2S Organic acids Amino acids and peptides Amino acids 2-Oxindole Indolin-2-one 133.0528 C8H7NO Alkaloids Tryptophan alkaloids Indolines Mebutamate - Resorcinol monoacetate Resorcinol monoacetate 152.0473 C8H8O3 Benzenoids Phenols Phenol esters NP-000587 - Stearoyl ethanolamide Stearoyl-EA 327.3137 C20H41NO2 Fatty Acyls Fatty amides NAE R-Palmitoyl-(2-methyl) ethanolamide - Acetylvanillin p - Glabrachromene II - NCGC00380823-01!2-(14-methylpentadecanoylamino)-3-phenylpropanoic acid [IIN-based: Match] - Adenine Adenine 135.0545 C5H5N5 Nucleic acids Purines Aminopurines Citroflex A-4 - 20-beta-Dihydrocortisol - (2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one - gamma-Glutamyltyrosine gamma-Glutamyltyrosine 310.1165 C14H18N2O6 Organic acids Amino acids and peptides Dipeptides 2'-Deoxyadenosine Deoxyadenosine 251.1018 C10H13N5O3 Nucleic acids Purines Purine deoxyribonucleosides 7-{[(2S,3R,4S,5S,6R)-6-({[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one - Mexacarbate - Probenecid Probenecid 285.1035 C13H19NO4S Benzenoids Benzenes Benzenesulfonyl compounds Anisotropine Methylbromide Anisotropine methylbromide 361.1616 C17H32BrNO2 Alkaloids Ornithine alkaloids Tropane alkaloids Ala-Val Ala-Val 188.1161 C8H16N2O3 Organic acids Amino acids and peptides Dipeptides Ceratodictyol - 4-{5-[(3S)-1-(3,4-Difluorobenzyl)-3-pyrrolidinyl]-1,3,4-oxadiazol-2-yl}-N,N-dimethylaniline - Methohexital Methohexital 262.1317 C14H18N2O3 Nucleic acids Pyrimidines Pyrimidones Metanephrine L-Metanephrine 197.1052 C10H15NO3 Benzenoids Phenols Methoxyphenols Digoxin Digoxin 780.4296 C41H64O14 Sterol Lipids Sterols Cardanolides Biliverdin Biliverdin 582.2478 C33H34N4O6 Organoheterocyclic compounds Bilirubins Bilirubins Posaconazole - NCGC00385950-01_C16H26O7_(2,6,6-Trimethyl-4-oxo-2-cyclohexen-1-yl)methyl beta-D-glucopyranoside - 2,4-dihydroxyheptadec-16-en-1-yl acetate - Metoprolol Metoprolol 267.1834 C15H25NO3 Benzenoids Phenols Other phenols 8-{3-Oxo-2-[(2E)-2-penten-1-yl]-1-cyclopenten-1-yl}octanoic acid - (2R,3R,4S,5S,6R)-2-{[4-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol - tert-Butyl N-[1-(aminocarbonyl)-3-methylbutyl]carbamate - 1-pentadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine - 2-(2-thienyl)-4H-chromen-4-one - Leucodelphinidin 3-O- (beta-D-glucopyranosyl- (1->4) -alpha-L-rhamnopyranoside) - Rilmenidine Rilmenidine 180.1263 C10H16N2O Organic acids Organic carbonic acids Ureas Glutamylleucine Glu-Leu 260.1372 C11H20N2O5 Organic acids Amino acids and peptides Dipeptides 4-Cyano-N-[(1R,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzamide - D-Sphingosine Sphingosine 299.2824 C18H37NO2 Sphingolipids Sphingoid bases Sphingosines 11-Hydroxy-Delta-9-Thc - Citroflex 4 - Arecoline Arecoline 155.0946 C8H13NO2 Alkaloids Alkaloids Other alkaloids 2-(2-amino-3-methylbutanamido)-3-phenylpropanoic acid - Ipconazole - indole Indole 117.0578 C8H7N Alkaloids Tryptophan alkaloids Simple indole alkaloids Glu-Thr Glu-Thr 248.1008 C9H16N2O6 Organic acids Amino acids and peptides Dipeptides Aliarin - Tilidine - Atrazine-Desethyl 6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine 187.0625 C6H10ClN5 Organoheterocyclic compounds Aminotriazines Aminotriazines Ala-Phe Ala-Phe 236.1161 C12H16N2O3 Organic acids Amino acids and peptides Dipeptides Buprofezin - N-[3-(tert-butyl)-1-methyl-1H-pyrazol-5-yl]-N'-[4-(trifluoromethoxy)phenyl]urea - Maritimetin 6- (6"-p-coumarylglucoside) - (1S,4S,5R,10S,13S,17S,19S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.0a,a.0,a.0,a.0,al]tetracos-15-en-23-one - Piperonyl-butoxide - 5-[(2R,5S,10R,11S,14S,15R)-5-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0?,.0aa,a]heptadec-6-en-14-yl]-2H-pyran-2-one - 9-Oxo-ODE 9-OxoODE 294.2195 C18H30O3 Fatty Acyls Octadecanoids KODE Betanechol - Anisotropine methylbromide Anisotropine methylbromide 361.1616 C17H32BrNO2 Alkaloids Ornithine alkaloids Tropane alkaloids (2S,3R,4S,5S,6R)-2-[4-hydroxy-2-methyl-5-(propan-2-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol - Cytosine Cytosine 111.0433 C4H5N3O Nucleic acids Pyrimidines Pyrimidones NP-016455 - Cyclohexamide - Adenosine 3'5'-cyclic monophosphate - Cytidine-3',5'-cyclicmonophosphate - 4-Hydroxyindole 4-Hydroxyindole 133.0528 C8H7NO Alkaloids Tryptophan alkaloids Simple indole alkaloids Dicoumaroyl Spermidine - Meconin - NP-019992 - 1-Stearoylglycerol - 1-Methylguanine 1-Methylguanine 165.0651 C6H7N5O Nucleic acids Purines Hypoxanthines Afzelin - Carteolol Carteolol 292.1787 C16H24N2O3 Organoheterocyclic compounds Quinolones Hydroquinolones 1-Nitrosopiperidine (NPIP) - N-[3-(2-methyl-4-pyrimidinyl)phenyl]-1,3-benzothiazole-2-carboxamide - Thymine Thymine 126.0429 C5H6N2O2 Nucleic acids Pyrimidines Other pyrimidines (1S,6R,11aR,13R,14aS)-1,13-dihydroxy-6-methyl-1H,4H,6H,7H,8H,9H,11aH,12H,13H,14H,14aH-cyclopenta[f]oxacyclotridecan-4-one - Aspartame Aspartame 294.1216 C14H18N2O5 Organic acids Amino acids and peptides Dipeptides 2-Isobutyl-3-methoxypyrazine - Pyracarbolid - Anthranilic acid 2-Aminobenzoic acid 137.0477 C7H7NO2 Benzenoids Benzenes Aminobenzoic acids Tentoxin Tentoxin 414.2267 C22H30N4O4 Organic acids Amino acids and peptides Cyclic peptides Muscanone - NP-022531 - Methanandamide - Diosgenin Diosgenin 414.3134 C27H42O3 Sterol Lipids Sterols Spirostanols TQH - Phenylalanylisoleucine (isomer of 1329) - 17-Methyl-androstan-3-hydroxyimine-17-ol - 2',4',6'-Trihydroxy-3'-prenyldihydrochalcone - Felbamate Felbamate 238.0954 C11H14N2O4 Benzenoids Benzenes Other benzenes NP-016501 - Gly-Val Gly-Val 174.1004 C7H14N2O3 Organic acids Amino acids and peptides Dipeptides Sedanolide - 11-nor-9-Carboxy-Delta-9-THC-D9 - 1-Tetradecylamine - Formononetin 7-O- (6"-acetylglucoside) - Metominostrobin, E- - QLK - 13(S)-HOTrE 13S-HOTrE 294.2195 C18H30O3 Fatty Acyls Octadecanoids HOTrE Tyrosylalanine Tyr-Ala 252.111 C12H16N2O4 Organic acids Amino acids and peptides Dipeptides 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one - Gly-Tyr Gly-Tyr 238.0954 C11H14N2O4 Organic acids Amino acids and peptides Dipeptides Indoprofen - 6-Methylquinoline 6-Methylquinoline 143.0735 C10H9N Alkaloids Anthranilic acid alkaloids Quinazoline alkaloids 9(Z),11(E),13(E)-Octadecatrienoic Acid methyl ester - Senkyunolide A A - Serotonin Serotonin 176.095 C10H12N2O Alkaloids Tryptophan alkaloids Tryptamines Proline-hydroxyproline Pro-hydroxyPro 228.111 C10H16N2O4 Organic acids Amino acids and peptides Dipeptides Flunarizine Flunarizine 404.2064 C26H26F2N2 Benzenoids Benzenes Diphenylmethanes NP-021292 - Apigetrin - (2E,4E)-N-(2-methylpropyl)deca-2,4-dienamide - Phthalic acid Phthalic acid 166.0266 C8H6O4 Polyketides Phenolic acids Phenolic acids Epitestosterone Epitestosterone 288.2089 C19H28O2 Sterol Lipids Steroids C19 Steroids (3S)-3-Methyl-5-[(1S,8aR)-2,5,5,8a-tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]pentanoic acid - LLK - Luteolin Luteolin 286.0477 C15H10O6 Polyketides Flavonoids Flavones and Flavonols 5-[5-hydroxy-3-(hydroxymethyl)pentyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid - Citreoviridin - Guanosine cyclic monophosphate 3',5' cyclic GMP 345.0474 C10H12N5O7P Nucleic acids Purines Purine rNMP Tryptamine Tryptamine 160.1 C10H12N2 Alkaloids Tryptophan alkaloids Tryptamines Minaprine - Benthiavalicarb-isopropyl - N-(p-Coumaroyl) serotonin - Trigonelline Trigonelline 137.0477 C7H7NO2 Alkaloids Nicotinic acid alkaloids Pyridine alkaloids NP-005821 - (1R,4aS,5R,8aS)-5-(5-hydroxy-3-methylpentyl)-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylic acid - N-(9-oxodecyl)acetamide - Cytidine 5'-monophosphate (hydrate) CMP 323.0519 C9H14N3O8P Nucleic acids Pyrimidines Pyrimidine rNMP NP-001445 - Didecyldimethylammonium - Glu-Val-Phe Glu-Val-Phe 393.19 C19H27N3O6 Organic acids Amino acids and peptides Tripeptides N-Phenylcarbamoyl 3-amino-2-[4-(trifluoromethyl)piperidino]pyridine ethanolate - Eicosapentaenoic acid methyl ester - SLK - 2-(tert-butyl)-1,3-thiazolane-4-carboxylic acid - Desmethylclozapine - FPH - 1,5-Isoquinolinediol - Dihydrokaempferol Aromadendrin 288.0634 C15H12O6 Polyketides Flavonoids Flavanonols Apigenin 7- (3"-acetyl-6"-E-p-coumaroylglucoside) - Apigenin Apigenin 270.0528 C15H10O5 Polyketides Flavonoids Flavones and Flavonols Bis(2-Ethylhexyl) Phthalate Bis(2-ethylhexyl)phthalate 390.277 C24H38O4 Polyketides Phenolic acids Phenolic acids D-Panthenol Pantothenol 205.1314 C9H19NO4 Fatty Acyls Fatty amides N-acyl amines 4-OHE2-1-N3Ade - Cyclopiazonic-Acid alpha-Cyclopiazonic acid 336.1474 C20H20N2O3 Organoheterocyclic compounds Pyrrolizidinones Pyrrolizidinones Bifenazate Bifenazate 300.1474 C17H20N2O3 Benzenoids Bisphenyls Other bisphenyls Esculetin - Desthiobiotin Dethiobiotin 214.1317 C10H18N2O3 Fatty Acyls Fatty acids Heterocyclic FA Imazapic - 4-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)-2-(-D-glucopyranosyloxy)phenyl -D-glucopyranoside - Diphenylphosphine oxide - Glycerophospho-N-palmitoyl ethanolamine Glycerophospho-N-palmitoyl ethanolamine 453.2855 C21H44NO7P Fatty Acyls Fatty amides NAE Palasitrin - N'-{6-[(5-chloro-3-pyridyl)oxy]-3-pyridyl}-N,N-dimethyliminoformamide - Tropatepine - Shogaol - Phthalic Acid, Bis-N-Pentyl Ester - Metconazole - Isopropalin - Hypoxanthine Hypoxanthine 136.0385 C5H4N4O Nucleic acids Purines Hypoxanthines Indoline Indoline 119.0735 C8H9N Alkaloids Tryptophan alkaloids Indolines 4-(trifluoromethyl)nicotinic acid - Imazamox - 5-Hydroxy-6",6"-dimethylpyrano [ 2",3":7,8 ] flavone - Glutamyltyrosine Glu-Tyr 310.1165 C14H18N2O6 Organic acids Amino acids and peptides Dipeptides Roquefortine-C - Ethyl oleate - VLK - N1-(2-{2-[2-(acetylamino)phenoxy]ethoxy}phenyl)acetamide - Castillene A - 3,14-dihydro-15-keto-tetranor Prostaglandin E2 - Leu-Gly-Gly Leu-Gly-Gly 245.1376 C10H19N3O4 Organic acids Amino acids and peptides Tripeptides Lasalocid - Azithromycin Azithromycin 748.5085 C38H72N2O12 Organic oxygen compounds Organooxygen compounds Organooxygen compounds DLK - Anabasine Anabasine 162.1157 C10H14N2 Alkaloids Alkaloids Other alkaloids Cloquintocet-mexyl - Physostigmine Physostigmine 275.1634 C15H21N3O2 Alkaloids Tryptophan alkaloids Pyrroloindoles Mescaline Mescaline 211.1208 C11H17NO3 Alkaloids Tyrosine alkaloids Phenylethylamines Verrucarol - Pramipexole Pramipexole 211.1143 C10H17N3S Organic nitrogen compounds Amines Aralkylamines TLK - Amoritin - 10-Nitrolinoleate 10-Nitrolinoleic acid 325.2253 C18H31NO4 Fatty Acyls Fatty acids Nitro FA NLK - 1-[(2R,4S,5R)-5-(3-Cyclohexyl-1-methyl-1H-pyrazol-5-yl)-1-azabicyclo[2.2.2]oct-2-yl]-N-(4-methoxybenzyl)methanamine - 6-Gingerol Gingerol 294.1831 C17H26O4 Benzenoids Phenols Other phenols Lacidipine - Aldicarb-sulfoxide - Bractein - Fentrazamide - Tyr-Tyr Tyr-Tyr 344.1372 C18H20N2O5 Organic acids Amino acids and peptides Dipeptides Testosterone Cypionate Testosterone cypionate 412.2977 C27H40O3 Sterol Lipids Steroids C19 Steroids IPK - 2'-Hydroxyfurano [ 2",3":4',3' ] chalcone - Isocarbamid Isocarbamid 185.1164 C8H15N3O2 Organoheterocyclic compounds Organoheterocyclic compounds Organoheterocyclic compounds Fluoxetine Fluoxetine 309.134 C17H18F3NO Benzenoids Phenylpropylamines Phenylpropylamines (3R,4S)-4-[2-(Cyclopropylamino)-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]-1-piperidinecarboxamide - Levorphanol Levorphanol 257.178 C17H23NO Alkaloids Tyrosine alkaloids Morphinan alkaloids Vardenafil - Ovalitenin A - Ponganone V - GLK - ALK - ELK - Gly-Tyr-Ala Gly-Tyr-Ala 309.1325 C14H19N3O5 Organic acids Amino acids and peptides Tripeptides Oleanolic acid Oleanolic acid 456.3603 C30H48O3 Prenol Lipids Isoprenoids C30 isoprenoids Noroxymorphone - Sarsasapogenin - L-beta-homolysine-2HCl - Enalaprilat - Bisoprolol Bisoprolol 325.2253 C18H31NO4 Benzenoids Benzenes Benzylethers ILK - Spironolactone Spironolactone 416.2021 C24H32O4S Sterol Lipids Sterols Furostanes Isopyrazam - SR144190 - N6-Me-Adenosine N6-Methyladenosine 281.1124 C11H15N5O4 Nucleic acids Purines Purine ribonucleosides ADENOSINE 2',3'-CYCLIC PHOSPHATE 2',3' cyclic AMP 329.0525 C10H12N5O6P Nucleic acids Purines Purine rNMP (+/-)12(13)-DiHOME 12,13-DiHOME 314.2457 C18H34O4 Fatty Acyls Octadecanoids DiHOME (+/-)13-HODE 13-HODE 296.2351 C18H32O3 Fatty Acyls Octadecanoids HODE (+/-)19(20)-DiHDPA 19,20-DiHDPE 362.2457 C22H34O4 Fatty Acyls Docosanoids Docosanoids (+/-)9-HpODE 9S-HpODE 312.2301 C18H32O4 Fatty Acyls Octadecanoids HpODE (-)-Camphanic acid - (-)-Epigallocatechin 3-gallate - (15Z)-9,12,13-Trihydroxy-15-octadecenoic acid - (1R,9R)-N-(3-Fluorophenyl)-5-(2-naphthyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide - (1S,4R,6S)-1,3,3-Trimethyl-2-oxabicyclo[2.2.2]oct-6-yl hexopyranoside - (1)-1,5-Anhydro-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]-D-galactitol - (2-aminoethoxy)[2-hydroxy-3-(octadecanoyloxy)propoxy]phosphinic acid - (2E,6E,10E)-14-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid - (2R,3R)-2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one - (2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one - (E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid - (R)-2-hydroxystearic acid - (R)-3-Hydroxy myristic acid - (Z)-2-octylpent-2-enedioic acid - (Z)-3-(4-hydroxyphenyl)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide - (+/-)-Abscisic acid Abscisic acid 264.1362 C15H20O4 Prenol Lipids Isoprenoids C15 isoprenoids 1"'-Hydroxy-2"',3"'-Epoxylupinifolin - 1,2,3-cyclopropanetricarboxylic acid - 1,4-Cyclohexanedicarboxylic acid - 1-(4-hydroxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one - 1-(-D-Glucopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid - 1-Cyclohexyl-3-[(1S,11aS)-5,11-dioxo-7-(2-thienyl)-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-1-yl]urea - 1-Myristoyl-2-Hydroxy-sn-Glycero-3-Phosphate (Sodium Salt) Sodium Salt - 1-O-b-D-glucopyranosyl sinapate - 11,22-dimethyl (6E,17E)-3,14-dioxo-8,19-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4,9,15,20-tetraoxatricyclo[16.4.0.0?,??]docosa-6,10,17,21-tetraene-11,22-dicarboxylate - 11-Deoxy prostaglandin F2 - 13,14-dihydro Prostaglandin F1? - 15-Acetyldeoxynivalenol - 16,17-Dihydroxykauran-18-oic acid - 16-(Hexopyranosyloxy)-7-hydroxy-8,9-epoxypimaran-18-oic acid - 16-Hydroxyhexadecanoic acid Juniperic acid 272.2351 C16H32O3 Fatty Acyls Fatty acids Hydroxy FA 19(R)-Hydroxy prostaglandin F2 - 2",6"-Di-O-Acetyl isovitexin - 2"-O-Galloylisovitexin - 2',4',3,4,alpha-Pentahydroxydihydrochalcone 3'-C-xyloside - 2'-Deoxyguanosine 5'-monophosphate (dGMP) dGMP 347.0631 C10H14N5O7P Nucleic acids Purines Purine dNMP 2'-Deoxyinosine Deoxyinosine 252.0859 C10H12N4O4 Nucleic acids Purines Purine deoxyribonucleosides 2'-O-Methyluridine 2'-O-Methyluridine 258.0852 C10H14N2O6 Nucleic acids Pyrimidines Other pyrimidines 2,2'-Methylenebis(4-methyl-6-tert-butylphenol) - 2,3-Dihydro-1-benzofuran-2-carboxylic acid - 2,4,6-Trihydroxy-2-(4-hydroxybenzyl)-1-benzofuran-3(2H)-one - 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O--D-xylopyranosyl--D-glucopyranoside - 2-(4-Hydroxyphenyl)ethyl 6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside - 2-(4-Methyl-3-cyclohexen-1-yl)-2-propanyl 6-O-(6-deoxy--L-mannopyranosyl)--D-glucopyranoside - 2-(Acetylamino)hexanoic acid - 2-(acetylamino)-4-(methylthio)butanoic acid - 2-Aminooctanedioic acid - 2-Hydroxy-1-(4-methoxyphenyl)propyl hexopyranoside - 2-Hydroxy-2-methyl-3-buten-1-yl beta-D-glucopyranoside - 2-Hydroxymyristic acid 2-Hydroxymyristic acid 244.2038 C14H28O3 Fatty Acyls Fatty acids Hydroxy FA 2-Isopropylmalic acid 2-Isopropylmalic acid 176.0685 C7H12O5 Fatty Acyls Fatty acids Hydroxy FA 2-Methylbenzoic acid - 2-Methylbutyl beta-D-glucopyranoside - 2-Methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid - 2-NP-AMOZ - 2-[(3R,4S)-3-({5-[(Phenylsulfanyl)methyl]-1,2-oxazol-3-yl}methyl)-4-piperidinyl]-N-(1,3-thiazol-2-yl)acetamide - 2-[2-[(Z)-pent-2-enyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid - 2-[3,8-Dihydroxy-8-(hydroxymethyl)-3-methyl-2-oxodecahydro-5-azulenyl]-2-propanyl hexopyranoside - 2-[4-[(3S,3aR,6S,6aR)-6-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol - 2-[4-[4-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol - 2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzoic acid - 3'-Adenosine monophosphate (3'-AMP) - 3'-C-Glucosylisoliquiritigenin - 3'-Dephosphocoenzyme A 3'-Dephospho-CoA 687.1489 C21H35N7O13P2S Fatty Acyls Fatty esters Acyl CoAs 3,3-Dimethyl-5-oxo-5-[4-(2-pyrimidinyl)piperazino]pentanoic acid - 3,4,2',3',4',6',alpha-Heptahydroxychalcone 2'-glucoside - 3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid - 3,4,7-Trihydroxy-5-methoxy-8-prenylflavan 4-O- (beta-D-xylopyranosyl- (1->6) -beta-D-glucopyranoside) - 3,4-Dihydroxy-L-phenylalanine DOPA 197.0688 C9H11NO4 Organic acids Amino acids and peptides Amino acids 3-Butene-1,2,3-tricarboxylic acid - 3-Geranyl-4,2',4',6'-tetrahydroxy-5-prenyldihydrochalcone - 3-Hydroxy-3-(methoxycarbonyl)pentanedioic acid - 3-Hydroxy-3-methylglutaric acid 3-Hydroxymethylglutaric acid 162.0528 C6H10O5 Fatty Acyls Fatty acids Dicarboxylic acids 3-Hydroxybutyric acid 3-Hydroxybutyric acid 104.0473 C4H8O3 Fatty Acyls Fatty acids Hydroxy FA 3-Isopropylmalic acid - 3-[3-(beta-D-Glucopyranosyloxy)-2-hydroxyphenyl]propanoic acid - 3-[6-({6-O-[(2R,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranosyl}oxy)-1-benzofuran-5-yl]propanoic acid - 3-methyl-2-oxovaleric acid 3-Methyl-2-oxovaleric acid 130.063 C6H10O3 Organic acids Keto acids Short-chain keto acids 4,2'-Dihydroxy-4',6'-dimethoxychalcone 4-glucoside - 4-(3-Hydroxybutyl)phenyl -D-glucopyranoside - 4-Fluoro-N-{7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-(4-methyl-1-piperidinyl)-2-oxoethyl]-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-d][1,3]thiazol-2-yl}benzamide - 4-Methoxyphlorizin - 4-Oxoproline 4-Oxo-proline 129.0426 C5H7NO3 Organic acids Amino acids and peptides Amino acids 4-Pyridoxic acid 4-Pyridoxic acid 183.0532 C8H9NO4 Alkaloids Nicotinic acid alkaloids Pyridine alkaloids 4-[4-(4-Hydroxy-3-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-methoxyphenyl hexopyranoside - 4-methyl-2-oxopentanoic acid Ketoleucine 130.063 C6H10O3 Organic acids Keto acids Short-chain keto acids 5,2'-Dihydroxy-7,8,6'-trimethoxyflavone 2'-glucuronide - 5,3',4',5'-Tetrahydroxy-6,7-dimethoxyflavone - 5,5-Dimethylhydantoin - 5,7,2',5'-Tetrahydroxy-6-methoxyflavanone - 5,7,2'-Trihydroxyflavone 7-glucuronide - 5,7-Dihydroxy-6-C-methylflavone 7-xylosyl- (1->3) -xyloside - 5,8-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one - 5-(4-Carboxy-3-methylbutyl)-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid - 5-Aminovaleric acid 5-Aminopentanoic acid 117.079 C5H11NO2 Fatty Acyls Fatty acids Amino FA 5-Hydroxy-6,7,3',4',5'-pentamethoxyflavanone 5-O-rhamnoside - 5-Hydroxy-7,4'-dimethoxy-6,8-di-C-prenylflavanone 5-O-galactoside - 5-Hydroxytryptophan 5-Hydroxy-tryptophan 220.0848 C11H12N2O3 Organic acids Amino acids and peptides Amino acids 5-O-Methyleriodictyol 7-glucosyl- (1->4) -galactoside - 5-[(1S,2R,4aR)-5-(Hydroxymethyl)-1,2,4a-trimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]-3-methylpentanoic acid - 5-[(3Z)-5-Hydroxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid - 6,7,3',4'-Tetrahydroxyaurone 6- (4",6"-diacetylglucoside) - 6,8-Dihydroxy-7,4'-dimethoxyflavone 6-rutinoside - 6-Hydroxyluteolin 3'-methyl ether 7- [ 6"- (3-hydroxy-3-methylglutaryl) glucoside ] - 6-Hydroxyluteolin 7-sophoroside - 6-Hydroxyluteolin 7-sulfate - 6-Hydroxymyricetin 3,6,3',5'-tetramethyl ether 7-glucoside - 6-O-[(2E)-3-(4-Hydroxyphenyl)-2-propenoyl]-1-O-(3,4,5-trihydroxybenzoyl)hexopyranose - 6-beta-Hydrocortisol - 6-Prostaglandin I1 - 7,7-dimethyl-3-spiro(4,4,-dimethyl-2,6-dioxocyclohexyl)-1,2,3,4,5,6,7,8-octahydro-5-quinolinone - 7-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-5-yl -D-glucopyranoside - 7-O-Methyllicoricidin - 8-Iso-15-keto-prostaglandin-F2 - 9-(2,3-dihydroxypropoxy)-9-oxononanoic acid - 9-HOTrE 9-HOTrE 294.2195 C18H30O3 Fatty Acyls Octadecanoids HOTrE ?-Linolenic Acid Octadecatrienoic acid 278.2246 C18H30O2 Fatty Acyls Fatty acids Unsaturated FA AB-PINACA carboxylic acid metabolite - ASCORBIC ACID Vitamin C 176.0321 C6H8O6 Organoheterocyclic compounds Lactones Gamma butyrolactones Acamprosate Acamprosate 181.0409 C5H11NO4S Organic acids Organosulfonic acids Organosulfonic acids Aconitic Acid cis-Aconitic acid 174.0164 C6H6O6 Organic acids TCA acids TCA acids Acuminatoside - Aliarin 4'-methyl ether - Alimemazine - Alloxydim - Anastatin A - Ancymidol Ancymidol 256.1212 C15H16N2O2 Nucleic acids Pyrimidines Other pyrimidines Anguvetin - Antiarone A - Apigenin 7- (2"-glucosyllactate) - Apigenin 7- (6"'-acetylallosyl- (1->2) glucoside) - Apiin Apiin 564.1479 C26H28O14 Polyketides Flavonoids Flavones and Flavonols Ascorbic acid Vitamin C 176.0321 C6H8O6 Organoheterocyclic compounds Lactones Gamma butyrolactones Asiatic acid Asiatic acid 488.3502 C30H48O5 Prenol Lipids Isoprenoids C30 isoprenoids Aspalathin - Asparagine Asparagine 132.0535 C4H8N2O3 Organic acids Amino acids and peptides Amino acids Astragalin - Atazanavir Atazanavir 704.3897 C38H52N6O7 Organic acids Amino acids and peptides Amino acids Avocadyne Acetate - Azadirachtin - Azelaic acid Azelaic acid 188.1049 C9H16O4 Fatty Acyls Fatty acids Dicarboxylic acids Bamifylline - Benzocaine Benzocaine 165.079 C9H11NO2 Benzenoids Benzenes Benzoic acids Benzoic acid + 1O, 1MeO, O-Hex - Benzoic acid + 1O, O-Hex - Benzoic acid + 2O, O-Hex - Benzyl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside - Bezafibrate Bezafibrate 361.1081 C19H20ClNO4 Benzenoids Phenoxyacetic acids Phenoxyacetic acids Bisacodyl - Bispyribac Bispyribac 430.1125 C19H18N4O8 Benzenoids Diarylethers Diarylethers Brosimacutin H - C12-AE1S (TENTATIVE) - Cadusafos Cadusafos 270.0877 C10H23O2PS2 Organosulfur compounds Organosulfur compounds Organothiophosphorus compounds Caffeic acid hexoside - Caffeoyl putrescin (isomer of 390) - Carbetamide - Carpelastofuran - Catechin 5,3'-di-O-beta-D-glucopyranoside - Cedrinoside - Cefquinome - Cerarvensin - Chlorogenic acid Chlorogenic acid 354.0951 C16H18O9 Organic acids Phenylpropanoids Cinnamic acids Chlorproethazine - Chrysosplenol C 6,4'-diglucoside - Citraconic acid Citraconic acid 130.0266 C5H6O4 Fatty Acyls Fatty acids Dicarboxylic acids Citric acid Citric acid 192.027 C6H8O7 Organic acids TCA acids TCA acids Citrinin Citrinin 250.0841 C13H14O5 Benzenoids Benzenes Other benzenes Corchorifatty acid F - Coumaroyl quinic acid (isomer of 758, 759) - Coumaroyl quinic acid (isomer of 758, 760) - Cyclopentylacetic acid - Cysteine Cysteine 121.0198 C3H7NO2S Organic acids Amino acids and peptides Amino acids Cytidine-3'-monophosphate - D-(+)-Galactose Galactose 180.0634 C6H12O6 Carbohydrates Monosaccharides Hexoses D-(+)-Malic acid D-Malic acid 134.0215 C4H6O5 Organic acids Hydroxy acids Beta hydroxy acids D-(+)-Xylose Xylose 150.0528 C5H10O5 Carbohydrates Monosaccharides Pentoses D-(-)-3-PHOSPHOGLYCERIC ACID 3-Phosphoglyceric acid 185.9929 C3H7O7P Organic acids Short-chain acids Short-chain acids D-(-)-Glutamine D-Glutamine 146.0691 C5H10N2O3 Organic acids Amino acids and peptides Amino acids D-Glucose 6-phosphate Glucose 6-phosphate 260.0297 C6H13O9P Carbohydrates Monosaccharides Monosaccharide phosphates DEOXYRIBOSE Deoxyribose 134.0579 C5H10O4 Carbohydrates Monosaccharides Pentoses DL-Lactic Acid - DL-Leucine Leucine 131.0946 C6H13NO2 Organic acids Amino acids and peptides Amino acids DR 30 - Davidioside - Dehydroascorbic acid L-Dehydroascorbic acid 174.0164 C6H6O6 Organoheterocyclic compounds Lactones Gamma butyrolactones Deoxycorticosterone 21-glucoside - Deoxyguanosine diphosphate (dGDP) dGDP 427.0294 C10H15N5O10P2 Nucleic acids Purines Purine dNDP Deoxynivalenol - Diacetyl Diacetyl 86.0368 C4H6O2 Fatty Acyls Hydrocarbons Oxygenated hydrocarbons Diazinon-Oxon - Difloxacin - Diflufenzopyr - Dihydrobenzoic acid pentose - Dihydrophelloside - Dinitramine - Dodecyl sulfate Blasticidin S 422.2026 C17H26N8O5 Carbohydrates Monosaccharides Sugar acids Epigallocatechin 3-O- (3-O-methylgallate) - Ergocristine - Eriodictyol Eriodictyol 288.0634 C15H12O6 Polyketides Flavonoids Flavanones Eruberin C - Esculin Esculin 340.0794 C15H16O9 Polyketides Flavonoids Coumarins Ethyl 3,5-dimethyl-4-{[(2-oxo-3-azepanyl)amino]sulfonyl}-1H-pyrrole-2-carboxylate - Ethyl Loflazepate - Ethylmalonic acid Ethylmalonic acid 132.0423 C5H8O4 Fatty Acyls Fatty acids Dicarboxylic acids Exiguaflavanone D - FA 18:3+2O Octadecatrienoic acid 278.2246 C18H30O2 Fatty Acyls Fatty acids Unsaturated FA FA 18:3+3O Octadecatrienoic acid 278.2246 C18H30O2 Fatty Acyls Fatty acids Unsaturated FA FA 18:4+2O Octadecatetraenoic acid 276.2089 C18H28O2 Fatty Acyls Fatty acids Unsaturated FA FA 9:2+1O Nonadienoic acid 154.0994 C9H14O2 Fatty Acyls Fatty acids Unsaturated FA FL2F3GGS0001_a - FL2FAAGC0001_a - FL2FEGGS0001_a - Famoxadone - Farnesyl pyrophosphate Farnesyl diphosphate 382.131 C15H28O7P2 Prenol Lipids Isoprenoids C15 isoprenoids Ficine - Flaccidine - Flavanone base + 4O, O-Hex, C-Pen - Flavin adenine dinucleotide (FAD) FAD 785.1571 C27H33N9O15P2 Nucleic acids Flavins Flavin nucleotides Fluazifop-Butyl - Fosthiazate - Fumaric acid Fumaric acid 116.011 C4H4O4 Organic acids TCA acids TCA acids Furostane base + O-Hex, O-Hex-Hex-Hex - Gabapentin Related Compound E - Gallic acid Gallic acid 170.0215 C7H6O5 Polyketides Phenolic acids Phenolic acids Gallic acid hexoside - Genistein Genistein 270.0528 C15H10O5 Polyketides Flavonoids Isoflavonoids Gliricidol - Gluconic acid Gluconic acid 196.0583 C6H12O7 Carbohydrates Monosaccharides Sugar acids Grossamide or its isomer (Not validated) - Guanosine Guanosine 283.0917 C10H13N5O5 Nucleic acids Purines Purine ribonucleosides Guanosine monophosphate (GMP) GMP 363.058 C10H14N5O8P Nucleic acids Purines Purine rNMP Guanosine-3',5'-cyclic monophosphate 3',5' cyclic GMP 345.0474 C10H12N5O7P Nucleic acids Purines Purine rNMP HT2-Toxin - Haloperidol Haloperidol 375.1401 C21H23ClFNO2 Organoheterocyclic compounds Phenylpiperidines Phenylpiperidines Helilupolone - Hexaacetylpyracanthoside - Hexadecanedioic acid Hexadecanedioic acid 286.2144 C16H30O4 Fatty Acyls Fatty acids Dicarboxylic acids Homobutein 4-glucoside - Hosloppin - Hovetrichoside D - Hydroxysophoranone - Hydroxysuberic acid Hydroxysuberic acid 190.0841 C8H14O5 Fatty Acyls Fatty acids Dicarboxylic acids Inosine Inosine 268.0808 C10H12N4O5 Nucleic acids Purines Purine ribonucleosides Iprobenfos Iprobenfos 288.0949 C13H21O3PS Benzenoids Benzenes Other benzenes Isomollupentin 7-O-glucoside-2"-O-xyloside - Isoorientin 4'-O-glucoside 2"-O- (E) -ferulate - Isophthalic acid - Isoscutellarein 4'-methyl ether 8- (2"-sulfatoglucoside) - Jasmonic acid Jasmonic acid 210.1256 C12H18O3 Fatty Acyls Octadecanoids Jasmonic acids Jervine Jervine 425.293 C27H39NO3 Alkaloids Alkaloids Other alkaloids Kaempferide 3-rhamnoside-7- (6"-succinylglucoside) - Kaempferol 3- (2"'- (E) -caffeoylglucosyl) - (1->2) -glucoside-7-cellobioside - Kaempferol 3- [ 2"',3"',5"'-triacetyl-alpha-L-arabinofuranosyl- (1->6) -glucoside - Kaempferol 3- [ 2"'- (E) -ferulylsophoroside ] -7-glucoside - Kaempferol 4'-methyl ether 3- (2Glc-glucosylrutinoside) - Kukoamine B - L-Citrulline Citrulline 175.0957 C6H13N3O3 Organic acids Amino acids and peptides Amino acids L-Dopa DOPA 197.0688 C9H11NO4 Organic acids Amino acids and peptides Amino acids L-Glutamic acid Glutamic acid 147.0532 C5H9NO4 Organic acids Amino acids and peptides Amino acids L-Threonic acid Threonic acid 136.0372 C4H8O5 Carbohydrates Monosaccharides Sugar acids LPE 16:0 LPE 16:0 453.2855 C21H44NO7P Glycerophospholipids Glycerophosphoethanolamines LPE LPE 18:1 LPE 18:1 479.3012 C23H46NO7P Glycerophospholipids Glycerophosphoethanolamines LPE Labdanolic acid - Lenacil - Leptosidin 6-glucosyl- (1->4) -rhamnoside - Leptosidin 6-xylosyl- (1->4) -arabinoside - Leptosin - Lespedezaflavanone F - Lethedioside B - Linderoflavone A - Linoleic Acid Linoleic acid 280.2402 C18H32O2 Fatty Acyls Fatty acids Unsaturated FA Linoleic acid Linoleic acid 280.2402 C18H32O2 Fatty Acyls Fatty acids Unsaturated FA Lithosprmoside - Lonchocarpenin - Lophirone E - Lusianin - MGMG 18:3 MGMG 18:3 514.3142 C27H46O9 Glycerolipids Glycosylmonoradylglycerols MGMG Macrophyllol A (flavone) - Maleic Hydrazide - Maleic acid Maleic acid 116.011 C4H4O4 Fatty Acyls Fatty acids Dicarboxylic acids Marbofloxacine - Maritimetin 6- (6"-acetylglucoside) - Mefloquine Mefloquine 378.1167 C17H16F6N2O Alkaloids Anthranilic acid alkaloids Quinazoline alkaloids Mesaconic acid Mesaconic acid 130.0266 C5H6O4 Fatty Acyls Fatty acids Dicarboxylic acids Methyl 4-{5-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-2-furyl}-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate - Methylmalonic acid Methylmalonic acid 118.0266 C4H6O4 Fatty Acyls Fatty acids Dicarboxylic acids Methylphenidate Methylphenidate 233.1416 C14H19NO2 Benzenoids Phenylacetic acids Phenylacetic acids Mevalonic acid Mevalonic acid 148.0736 C6H12O4 Fatty Acyls Fatty acids Hydroxy FA Monobutyl phthalate Monobutylphthalate 222.0892 C12H14O4 Polyketides Phenolic acids Phenolic acids Mucic acid Galactaric acid 210.0376 C6H10O8 Fatty Acyls Fatty acids Dicarboxylic acids Myricitrin Myricitrin 464.0955 C21H20O12 Polyketides Flavonoids Flavones and Flavonols Myristyl sulfate - N'2-[3-(trifluoromethyl)benzoyl]-5-(trifluoromethyl)pyridine-2-carbohydrazonamide - N'3-(2,2-dimethylpropylidene)-1-(4-isopropylphenyl)-5-methyl-1H-pyrazole-3-carbohydrazide - N-(1,3-benzodioxol-5-ylmethyl)-3-(tert-butyl)-1-methyl-1H-pyrazole-5-carboxamide - N-Acetyl-D-alloisoleucine - N-Acetyl-DL-glutamic acid N-Acetylglutamic acid 189.0637 C7H11NO5 Organic acids Amino acids and peptides Amino acids N-Acetyl-DL-norvaline - N-Acetylalanine N-Acetylalanine 131.0582 C5H9NO3 Organic acids Amino acids and peptides Amino acids N-Acetylsphingosine Cer 18:1;O2/2:0 341.293 C20H39NO3 Sphingolipids Ceramides Cer N-Feruloyloctopamine - N-Formylmethionine N-Formylmethionine 177.046 C6H11NO3S Organic acids Amino acids and peptides Amino acids N-Isobutyrylglycine Isobutyrylglycine 145.0739 C6H11NO3 Organic acids Amino acids and peptides Amino acids N-Tigloylglycine - N-[(1R,9S)-11-(1-Acetyl-4-piperidinyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-2-furamide - N-benzyl-N-isopropyl-N'-[4-(trifluoromethoxy)phenyl]urea - N-{[(2R,4S,5R)-5-(3-Cyclopentyl-1-methyl-1H-pyrazol-5-yl)-1-azabicyclo[2.2.2]oct-2-yl]methyl}-4-methoxybenzamide - N1-[4-(3-pyrazin-2-yl-4,5-dihydro-1H-1,2,4-triazol-5-yl)phenyl]acetamide - N2-Methylguanosine 2-Methylguanosine 297.1073 C11H15N5O5 Nucleic acids Purines Purine ribonucleosides NCGC00380464-01!3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one - NCGC00385414-01!3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one - NCGC00385836-01!3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid - NP-000924 - NP-001596 - NP-002737 - NP-002943 - NP-004596 - NP-005196 - NP-008309 - NP-008993 - NP-012551 - NP-014113 - NP-019722 - NP-020078 - NP-020139 - NP-020205 - NP-020534 - NP-021050 - NP-021116 - NP-022068 - NP-022389 - NP-022407 - Narcissoside - Nateglinide - Neochlorogenic acid - Nitenin - Nitrendipine Nitrendipine 360.1321 C18H20N2O6 Organoheterocyclic compounds Hydropyridines Dihydropyridine carboxylic acids Nitrobenzene - Nivalenol Nivalenol 312.1209 C15H20O7 Prenol Lipids Isoprenoids C15 isoprenoids Nordazepam Nordazepam 270.056 C15H11ClN2O Alkaloids Anthranilic acid alkaloids Benzodiazepine alkaloids Nordihydrocapsaicin - Norfluoxetine - Okanin 4'- (4"-acetyl-6"-p-coumarylglucoside) - Okanin 4'- (6"-acetylglucoside) - Okanin 4'-O- (2"-O-caffeoyl-6"-O-acetylglucoside) - Okanin 4'-O- (4",6"-di-O-acetylglucoside) - Okanin 4-methyl ether 3'-glucoside - Oleic acid alkyne - Oleoyl-L--lysophosphatidic acid - Orientin 7-O-sulfate - Ortophosphate - Oxaziclomefone - PI 34:2 PI 34:2 834.5258 C43H79O13P Glycerophospholipids Glycerophosphoinositols PI Palmitic acid Palmitic acid 256.2402 C16H32O2 Fatty Acyls Fatty acids Saturated FA Panthenol Pantothenol 205.1314 C9H19NO4 Fatty Acyls Fatty amides N-acyl amines Pentamidine Pentamidine 340.1899 C19H24N4O2 Benzenoids Phenols Phenol ethers Phenol Phenol 94.0419 C6H6O Polyketides Phenolic acids Phenolic acids Phenylacetaldehyde Phenylacetaldehyde 120.0575 C8H8O Organic acids Phenylpropanoids Cinnamic acids Phenylacetylaspartic acid - Phloridzin p - Pimelic acid Pimelic acid 160.0736 C7H12O4 Fatty Acyls Fatty acids Dicarboxylic acids Pleurostimin 7-glucoside - Pongamoside B - Prodiamine - Propentofylline - Propoxur Propoxur 209.1052 C11H15NO3 Benzenoids Phenols Phenol ethers Pyrazophos - Pyridate - Pyrifluquinazon - Pyrinuron - Pyruvic acid Pyruvic acid 88.016 C3H4O3 Organic acids Short-chain acids Short-chain acids Quercetin 3- (2Gal-apiosylrobinobioside) - Quercetin 3- (6""-ferulylsophorotrioside) - Rhamnazin 3-rhamninoside - Rhaponticin - Riboflavin Riboflavin 376.1383 C17H20N4O6 Organoheterocyclic compounds Alloxazines and isoalloxazines Flavins Roxithromycin Roxithromycin 836.5246 C41H76N2O15 Polyketides Macrolides Macrolides Salicylic acid Salicylic acid 138.0317 C7H6O3 Polyketides Phenolic acids Phenolic acids Salicylic alcohol 2-Hydroxybenzyl alcohol 124.0524 C7H8O2 Polyketides Phenolic acids Phenolic acids Salidroside 4-Hydroxyphenyl-2-ethylglucopyranoside 300.1209 C14H20O7 Carbohydrates Glycosyl compounds Glycosyl compounds Salvinorin A - Scoparin - Sec-O-Glucosylhamaudol - Shikimic acid O - Sibiricose A3 - Sophoracoumestan A Sophoracoumestan A 334.0841 C20H14O5 Polyketides Flavonoids Coumestan flavonoids Stearic acid Stearic acid 284.2715 C18H36O2 Fatty Acyls Fatty acids Saturated FA Steviolbioside - Suberic acid Suberic acid 174.0892 C8H14O4 Fatty Acyls Fatty acids Dicarboxylic acids Sudan 4 - Sulfamethazine Sulfamethazine 278.0837 C12H14N4O2S Benzenoids Benzenes Benzenesulfonyl compounds Taxifolin Taxifolin 304.0583 C15H12O7 Polyketides Flavonoids Flavanonols Tephrowatsin A Tephrowatsin A 354.1831 C22H26O4 Polyketides Flavonoids Flavans, Flavanols and Leucoanthocyanidins Thiamine Thiamine 265.1123 C12H17N4OS Nucleic acids Pyrimidines Thiamines Thiofanox Sulfoxide - Thiophanate-methyl - Thioproperazine - Threonine Threonine 119.0582 C4H9NO3 Organic acids Amino acids and peptides Amino acids Thymidine Thymidine 242.0903 C10H14N2O5 Nucleic acids Pyrimidines Pyrimidine deoxyribonucleosides Ticarcillin - Tricetin 7,3',4',5'-trimethyl eter 5-xylosyl- (1->2) -rhamnoside - Uric acid Uric acid 168.0283 C5H4N4O3 Nucleic acids Purines Xanthines Uridine 5'-diphosphogalactose - Uridine monophosphate (UMP) UMP 324.0359 C9H13N2O9P Nucleic acids Pyrimidines Pyrimidine rNMP Uridine-5'-monophosphate UMP 324.0359 C9H13N2O9P Nucleic acids Pyrimidines Pyrimidine rNMP Valifenalate - Vanillic acid + O-sulfonateHex - Vanillin Vanillin 152.0473 C8H8O3 Polyketides Phenolic acids Phenolic acids Variabiloside A - Vicenin-1 6"-O-acetate - Vincristine - Vitexin Vitexin 432.1057 C21H20O10 Polyketides Flavonoids Flavones and Flavonols Vitexin 3"',4"'-Di-O-acetyl 2"-O-rhamnoside - Xanthine Xanthine 152.0334 C5H4N4O2 Nucleic acids Purines Xanthines Xanthoangelol G - Xanthosine Xanthosine 284.0757 C10H12N4O6 Nucleic acids Purines Purine ribonucleosides Zimelidine - Ziprasidone Ziprasidone 412.1125 C21H21ClN4OS Organoheterocyclic compounds Piperazines Piperazines Zopiclone Zopiclone 388.1051 C17H17ClN6O3 Organoheterocyclic compounds Cyclopyrrolones Cyclopyrrolones Zuclopenthixol - [2-hydroxy-3-[hydroxy-[2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] octadecanoate - [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-4,5-dimethoxybenzoate - alpha-D-Glucopyranosyl 2-O-(2-methylbutanoyl)-alpha-D-glucopyranoside - eriodictyol-7-O-glucoside - feruloyltyramine - gamma-Glutamylleucine gamma-Glutamylleucine 260.1372 C11H20N2O5 Organic acids Amino acids and peptides Dipeptides gamma-Glutamylmethionine gamma-Glutamylmethionine 278.0936 C10H18N2O5S Organic acids Amino acids and peptides Dipeptides p-Coumaryl alcohol - {(1R,2R)-2-[(2Z)-5-(Hexopyranosyloxy)-2-penten-1-yl]-3-oxocyclopentyl}acetic acid - Trehalose Trehalose 342.1162 C12H22O11 Carbohydrates Disaccharides Disaccharides D-Glucopyranuronic acid Glucuronic acid 194.0427 C6H10O7 Carbohydrates Monosaccharides Sugar acids Ribono-1,4-lactone - METABOLITES_END #END