#METABOLOMICS WORKBENCH BaiRui_20210404_082140_mwtab.txt DATATRACK_ID:2564 STUDY_ID:ST001781 ANALYSIS_ID:AN002892 PROJECT_ID:000000 VERSION 1 CREATED_ON May 11, 2021, 3:14 pm #PROJECT PR:PROJECT_TYPE Original Research PR:PROJECT_SUMMARY With the innovation of metabolite detection technology and the application of PR:PROJECT_SUMMARY chemometrics in biomarker identification, metabolomics has been widely used to PR:PROJECT_SUMMARY identify endogenous differential metabolites after drug poisoning. In this PR:PROJECT_SUMMARY study, ultra-performance liquid chromatography-high resolution mass spectrometry PR:PROJECT_SUMMARY (UPLC-HRMS) was combined with advanced chemometric approaches to identify PR:PROJECT_SUMMARY differential metabolites that are associated with lethal chlorpromazine (CPZ) PR:PROJECT_SUMMARY poisoning and associated perturbed metabolic pathways. Differential metabolite PR:PROJECT_SUMMARY specificity and stability were assessed by comparing the CPZ samples to other PR:PROJECT_SUMMARY antipsychotics, such as perphenazine (PER), clozapine (CLO) and olanzapine PR:PROJECT_SUMMARY (OLA), that are associated with a high fatality frequency and by comparing them PR:PROJECT_SUMMARY to non-drug related deaths (NDRDs) associated with hypoxia. The results PR:PROJECT_SUMMARY implicated three candidate differential metabolites (acetyl-L-carnitine, PR:PROJECT_SUMMARY propionyl-L-carnitine and succinic acid) with a high and relatively stable PR:PROJECT_SUMMARY sensitivity (85.7–100%) following predictive analysis. Additionally, no PR:PROJECT_SUMMARY differential metabolites were identified when comparing CPZ to PRE, OLA and CLO, PR:PROJECT_SUMMARY but all of the drugs showed a similar pharmacodynamic receptor profile. Overall, PR:PROJECT_SUMMARY this study provides a methodological and theoretical basis for biomarker PR:PROJECT_SUMMARY identification in lethal CPZ poisoning (LCP) cases. PR:INSTITUTE new PR:FIRST_NAME rui PR:ADDRESS Hebei Province, Shijiazhuang 050018, P.R. China PR:EMAIL 15822925144@163.com PR:PHONE 18522889554 PR:PROJECT_TITLE Examination of Candidate Differential Metabolites for Lethal Chlorpromazine PR:PROJECT_TITLE Poisoning Using a LC-MS-based Metabolomics Approach in Mice (part III) PR:LAST_NAME Bai #STUDY ST:STUDY_TITLE Identifying Candidate Differential Metabolites in lethal chlorpromazine ST:STUDY_TITLE poisoning Relative to non-drug related deaths (part III) ST:STUDY_SUMMARY candidate differential metabolites in lethal chlorpromazine poisoning Relative ST:STUDY_SUMMARY to non-drug related deaths (cervical dislocation, drowning, mechanical asphyxia ST:STUDY_SUMMARY and acute hemorrhagic shock). ST:INSTITUTE Hebei medical university ST:LAST_NAME Bai ST:FIRST_NAME Rui ST:ADDRESS No.9 Tiyu North Street, Chang'an District ST:EMAIL 15822925144@163.com ST:STUDY_TYPE original study ST:PHONE 18522889554 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:AGE_OR_AGE_RANGE 7-8 weeks SU:GENDER Male and female SU:SPECIES_GROUP Hsd:ICR(CD1) mice #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 - F-N-1 Phenotype 1:Drowning | Phenotype 2:Non-drug related death RAW_FILE_NAME=F-N-1 SUBJECT_SAMPLE_FACTORS - F-N-2 Phenotype 1:Drowning | Phenotype 2:Non-drug related death RAW_FILE_NAME=F-N-2 SUBJECT_SAMPLE_FACTORS - F-N-3 Phenotype 1:Drowning | Phenotype 2:Non-drug related death RAW_FILE_NAME=F-N-3 SUBJECT_SAMPLE_FACTORS - F-N-4 Phenotype 1:Drowning | Phenotype 2:Non-drug related death RAW_FILE_NAME=F-N-4 SUBJECT_SAMPLE_FACTORS - F-N-5 Phenotype 1:Drowning | Phenotype 2:Non-drug related death RAW_FILE_NAME=F-N-5 SUBJECT_SAMPLE_FACTORS - F-N-6 Phenotype 1:Drowning | Phenotype 2:Non-drug related death RAW_FILE_NAME=F-N-6 SUBJECT_SAMPLE_FACTORS - M-N-1 Phenotype 1:Drowning | Phenotype 2:Non-drug related death RAW_FILE_NAME=M-N-1 SUBJECT_SAMPLE_FACTORS - M-N-2 Phenotype 1:Drowning | Phenotype 2:Non-drug related death RAW_FILE_NAME=M-N-2 SUBJECT_SAMPLE_FACTORS - M-N-3 Phenotype 1:Drowning | Phenotype 2:Non-drug related death RAW_FILE_NAME=M-N-3 SUBJECT_SAMPLE_FACTORS - M-N-4 Phenotype 1:Drowning | Phenotype 2:Non-drug related death RAW_FILE_NAME=M-N-4 SUBJECT_SAMPLE_FACTORS - M-N-5 Phenotype 1:Drowning | Phenotype 2:Non-drug related death RAW_FILE_NAME=M-N-5 SUBJECT_SAMPLE_FACTORS - M-N-6 Phenotype 1:Drowning | Phenotype 2:Non-drug related death RAW_FILE_NAME=M-N-6 SUBJECT_SAMPLE_FACTORS - M-S-1 Phenotype 1:Lethal chlorpromazine poisoning | Phenotype 2:Lethal chlorpromazine poisoning RAW_FILE_NAME=M-S-1 SUBJECT_SAMPLE_FACTORS - M-S-2 Phenotype 1:Lethal chlorpromazine poisoning | Phenotype 2:Lethal chlorpromazine poisoning RAW_FILE_NAME=M-S-2 SUBJECT_SAMPLE_FACTORS - M-S-3 Phenotype 1:Lethal chlorpromazine poisoning | Phenotype 2:Lethal chlorpromazine poisoning RAW_FILE_NAME=M-S-3 SUBJECT_SAMPLE_FACTORS - M-S-4 Phenotype 1:Lethal chlorpromazine poisoning | Phenotype 2:Lethal chlorpromazine poisoning RAW_FILE_NAME=M-S-4 SUBJECT_SAMPLE_FACTORS - M-S-5 Phenotype 1:Lethal chlorpromazine poisoning | Phenotype 2:Lethal chlorpromazine poisoning RAW_FILE_NAME=M-S-5 SUBJECT_SAMPLE_FACTORS - M-S-6 Phenotype 1:Lethal chlorpromazine poisoning | Phenotype 2:Lethal chlorpromazine poisoning RAW_FILE_NAME=M-S-6 SUBJECT_SAMPLE_FACTORS - F-S-1 Phenotype 1:Lethal chlorpromazine poisoning | Phenotype 2:Lethal chlorpromazine poisoning RAW_FILE_NAME=F-S-1 SUBJECT_SAMPLE_FACTORS - F-S-2 Phenotype 1:Lethal chlorpromazine poisoning | Phenotype 2:Lethal chlorpromazine poisoning RAW_FILE_NAME=F-S-2 SUBJECT_SAMPLE_FACTORS - F-S-3 Phenotype 1:Lethal chlorpromazine poisoning | Phenotype 2:Lethal chlorpromazine poisoning RAW_FILE_NAME=F-S-3 SUBJECT_SAMPLE_FACTORS - F-S-4 Phenotype 1:Lethal chlorpromazine poisoning | Phenotype 2:Lethal chlorpromazine poisoning RAW_FILE_NAME=F-S-4 SUBJECT_SAMPLE_FACTORS - F-S-5 Phenotype 1:Lethal chlorpromazine poisoning | Phenotype 2:Lethal chlorpromazine poisoning RAW_FILE_NAME=F-S-5 SUBJECT_SAMPLE_FACTORS - F-S-6 Phenotype 1:Lethal chlorpromazine poisoning | Phenotype 2:Lethal chlorpromazine poisoning RAW_FILE_NAME=F-S-6 SUBJECT_SAMPLE_FACTORS - F-T-1 Phenotype 1:Cervical dislocation | Phenotype 2:Non-drug related death RAW_FILE_NAME=F-T-1 SUBJECT_SAMPLE_FACTORS - F-T-2 Phenotype 1:Cervical dislocation | Phenotype 2:Non-drug related death RAW_FILE_NAME=F-T-2 SUBJECT_SAMPLE_FACTORS - F-T-3 Phenotype 1:Cervical dislocation | Phenotype 2:Non-drug related death RAW_FILE_NAME=F-T-3 SUBJECT_SAMPLE_FACTORS - F-T-4 Phenotype 1:Cervical dislocation | Phenotype 2:Non-drug related death RAW_FILE_NAME=F-T-4 SUBJECT_SAMPLE_FACTORS - F-T-5 Phenotype 1:Cervical dislocation | Phenotype 2:Non-drug related death RAW_FILE_NAME=F-T-5 SUBJECT_SAMPLE_FACTORS - F-T-6 Phenotype 1:Cervical dislocation | Phenotype 2:Non-drug related death RAW_FILE_NAME=F-T-6 SUBJECT_SAMPLE_FACTORS - M-T-1 Phenotype 1:Cervical dislocation | Phenotype 2:Non-drug related death RAW_FILE_NAME=M-T-1 SUBJECT_SAMPLE_FACTORS - M-T-2 Phenotype 1:Cervical dislocation | Phenotype 2:Non-drug related death RAW_FILE_NAME=M-T-2 SUBJECT_SAMPLE_FACTORS - M-T-3 Phenotype 1:Cervical dislocation | Phenotype 2:Non-drug related death RAW_FILE_NAME=M-T-3 SUBJECT_SAMPLE_FACTORS - M-T-4 Phenotype 1:Cervical dislocation | Phenotype 2:Non-drug related death RAW_FILE_NAME=M-T-4 SUBJECT_SAMPLE_FACTORS - M-T-5 Phenotype 1:Cervical dislocation | Phenotype 2:Non-drug related death RAW_FILE_NAME=M-T-5 SUBJECT_SAMPLE_FACTORS - M-T-6 Phenotype 1:Cervical dislocation | Phenotype 2:Non-drug related death RAW_FILE_NAME=M-T-6 SUBJECT_SAMPLE_FACTORS - M-X-1 Phenotype 1:Hemorrhagic shock | Phenotype 2:Non-drug related death RAW_FILE_NAME=M-X-1 SUBJECT_SAMPLE_FACTORS - M-X-2 Phenotype 1:Hemorrhagic shock | Phenotype 2:Non-drug related death RAW_FILE_NAME=M-X-2 SUBJECT_SAMPLE_FACTORS - M-X-3 Phenotype 1:Hemorrhagic shock | Phenotype 2:Non-drug related death RAW_FILE_NAME=M-X-3 SUBJECT_SAMPLE_FACTORS - M-X-4 Phenotype 1:Hemorrhagic shock | Phenotype 2:Non-drug related death RAW_FILE_NAME=M-X-4 SUBJECT_SAMPLE_FACTORS - M-X-5 Phenotype 1:Hemorrhagic shock | Phenotype 2:Non-drug related death RAW_FILE_NAME=M-X-5 SUBJECT_SAMPLE_FACTORS - M-X-6 Phenotype 1:Hemorrhagic shock | Phenotype 2:Non-drug related death RAW_FILE_NAME=M-X-6 SUBJECT_SAMPLE_FACTORS - F-X-1 Phenotype 1:Hemorrhagic shock | Phenotype 2:Non-drug related death RAW_FILE_NAME=F-X-1 SUBJECT_SAMPLE_FACTORS - F-X-2 Phenotype 1:Hemorrhagic shock | Phenotype 2:Non-drug related death RAW_FILE_NAME=F-X-2 SUBJECT_SAMPLE_FACTORS - F-X-3 Phenotype 1:Hemorrhagic shock | Phenotype 2:Non-drug related death RAW_FILE_NAME=F-X-3 SUBJECT_SAMPLE_FACTORS - F-X-4 Phenotype 1:Hemorrhagic shock | Phenotype 2:Non-drug related death RAW_FILE_NAME=F-X-4 SUBJECT_SAMPLE_FACTORS - F-X-5 Phenotype 1:Hemorrhagic shock | Phenotype 2:Non-drug related death RAW_FILE_NAME=F-X-5 SUBJECT_SAMPLE_FACTORS - F-X-6 Phenotype 1:Hemorrhagic shock | Phenotype 2:Non-drug related death RAW_FILE_NAME=F-X-6 SUBJECT_SAMPLE_FACTORS - F-Z-1 Phenotype 1:Mechanical asphyxia | Phenotype 2:Non-drug related death RAW_FILE_NAME=F-Z-1 SUBJECT_SAMPLE_FACTORS - F-Z-2 Phenotype 1:Mechanical asphyxia | Phenotype 2:Non-drug related death RAW_FILE_NAME=F-Z-2 SUBJECT_SAMPLE_FACTORS - F-Z-3 Phenotype 1:Mechanical asphyxia | Phenotype 2:Non-drug related death RAW_FILE_NAME=F-Z-3 SUBJECT_SAMPLE_FACTORS - F-Z-4 Phenotype 1:Mechanical asphyxia | Phenotype 2:Non-drug related death RAW_FILE_NAME=F-Z-4 SUBJECT_SAMPLE_FACTORS - F-Z-5 Phenotype 1:Mechanical asphyxia | Phenotype 2:Non-drug related death RAW_FILE_NAME=F-Z-5 SUBJECT_SAMPLE_FACTORS - F-Z-6 Phenotype 1:Mechanical asphyxia | Phenotype 2:Non-drug related death RAW_FILE_NAME=F-Z-6 SUBJECT_SAMPLE_FACTORS - M-Z-1 Phenotype 1:Mechanical asphyxia | Phenotype 2:Non-drug related death RAW_FILE_NAME=M-Z-1 SUBJECT_SAMPLE_FACTORS - M-Z-2 Phenotype 1:Mechanical asphyxia | Phenotype 2:Non-drug related death RAW_FILE_NAME=M-Z-2 SUBJECT_SAMPLE_FACTORS - M-Z-3 Phenotype 1:Mechanical asphyxia | Phenotype 2:Non-drug related death RAW_FILE_NAME=M-Z-3 SUBJECT_SAMPLE_FACTORS - M-Z-4 Phenotype 1:Mechanical asphyxia | Phenotype 2:Non-drug related death RAW_FILE_NAME=M-Z-4 SUBJECT_SAMPLE_FACTORS - M-Z-5 Phenotype 1:Mechanical asphyxia | Phenotype 2:Non-drug related death RAW_FILE_NAME=M-Z-5 SUBJECT_SAMPLE_FACTORS - M-Z-6 Phenotype 1:Mechanical asphyxia | Phenotype 2:Non-drug related death RAW_FILE_NAME=M-Z-6 #COLLECTION CO:COLLECTION_SUMMARY plasma were isolated and then flash-frozen in liquid N2 CO:COLLECTION_PROTOCOL_FILENAME process protocol.pdf CO:SAMPLE_TYPE Blood (plasma) #TREATMENT TR:TREATMENT_SUMMARY Lethal poisoning animals were given chlorpromzine through gavage.Non-drug TR:TREATMENT_SUMMARY related death animal models according to previous study.Abdominal aortic blood TR:TREATMENT_SUMMARY was obtained after death. TR:TREATMENT_PROTOCOL_FILENAME process protocol.pdf TR:TREATMENT drug TR:TREATMENT_ROUTE gavage TR:TREATMENT_DOSE 150mg/100g TR:TREATMENT_DOSEVOLUME 300ul TR:TREATMENT_DOSEDURATION once TR:TREATMENT_VEHICLE Gavage needle TR:ANIMAL_ACCLIMATION_DURATION one week TR:ANIMAL_FASTING one night before experiment TR:ANIMAL_ENDP_CLINICAL_SIGNS stop breathing TR:TREATMENT_COMPOUND chlorpromazine #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 100 μL of plasma or 70 μL of whole blood were added to tubes with ice-cold SP:SAMPLEPREP_SUMMARY methanol (Vsample: Vextraction = 1:3). Each sample was then vortexed for 30 s, SP:SAMPLEPREP_SUMMARY sonicated for 10 min in an ice-water bath, and incubated for 20 min at −20°C SP:SAMPLEPREP_SUMMARY to allow protein precipitation. The mixtures were then centrifuged at 12,000 g SP:SAMPLEPREP_SUMMARY for 10 min at 4°C. SP:PROCESSING_STORAGE_CONDITIONS On ice SP:EXTRACT_STORAGE On ice #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Separation was performed using a reverse-phase (C18) column (HSS T3 column; 2.1 CH:CHROMATOGRAPHY_SUMMARY mm × 100 mm, 1.8 μm; Waters), with a gradient elution of solution A (0.1% CH:CHROMATOGRAPHY_SUMMARY formic acid in water) and solution B (acetonitrile) of 0.3 mL/min and an CH:CHROMATOGRAPHY_SUMMARY injection volume of 5 μL. The elution gradient was set as follows: 0 min, 98% CH:CHROMATOGRAPHY_SUMMARY A; 1 min, 98% A; 12 min, 2% A; 16 min, 2% A; 16.1 min, 98% A; and 20 min, 98% A. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 CH:COLUMN_NAME Waters Acquity BEH HSS T3 (100 x 2.1mm, 1.8um) CH:FLOW_RATE 300ul/min CH:COLUMN_TEMPERATURE 40 CH:SOLVENT_A 0.1% formic acid CH:SOLVENT_B 100% Acetonitrile CH:ANALYTICAL_TIME 20min #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS compound discovery 3.1 #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples F-N-1 F-N-2 F-N-3 F-N-4 F-N-5 F-N-6 M-N-1 M-N-2 M-N-3 M-N-4 M-N-5 M-N-6 M-S-1 M-S-2 M-S-3 M-S-4 M-S-5 M-S-6 F-S-1 F-S-2 F-S-3 F-S-4 F-S-5 F-S-6 F-T-1 F-T-2 F-T-3 F-T-4 F-T-5 F-T-6 M-T-1 M-T-2 M-T-3 M-T-4 M-T-5 M-T-6 M-X-1 M-X-2 M-X-3 M-X-4 M-X-5 M-X-6 F-X-1 F-X-2 F-X-3 F-X-4 F-X-5 F-X-6 F-Z-1 F-Z-2 F-Z-3 F-Z-4 F-Z-5 F-Z-6 M-Z-1 M-Z-2 M-Z-3 M-Z-4 M-Z-5 M-Z-6 Factors Phenotype 1:Drowning | Phenotype 2:Non-drug related death Phenotype 1:Drowning | Phenotype 2:Non-drug related death Phenotype 1:Drowning | Phenotype 2:Non-drug related death Phenotype 1:Drowning | Phenotype 2:Non-drug related death Phenotype 1:Drowning | Phenotype 2:Non-drug related death Phenotype 1:Drowning | Phenotype 2:Non-drug related death Phenotype 1:Drowning | Phenotype 2:Non-drug related death Phenotype 1:Drowning | Phenotype 2:Non-drug related death Phenotype 1:Drowning | Phenotype 2:Non-drug related death Phenotype 1:Drowning | Phenotype 2:Non-drug related death Phenotype 1:Drowning | Phenotype 2:Non-drug related death Phenotype 1:Drowning | Phenotype 2:Non-drug related death Phenotype 1:Lethal chlorpromazine poisoning | Phenotype 2:Lethal chlorpromazine poisoning Phenotype 1:Lethal chlorpromazine poisoning | Phenotype 2:Lethal chlorpromazine poisoning Phenotype 1:Lethal chlorpromazine poisoning | Phenotype 2:Lethal chlorpromazine poisoning Phenotype 1:Lethal chlorpromazine poisoning | Phenotype 2:Lethal chlorpromazine poisoning Phenotype 1:Lethal chlorpromazine poisoning | Phenotype 2:Lethal chlorpromazine poisoning Phenotype 1:Lethal chlorpromazine poisoning | Phenotype 2:Lethal chlorpromazine poisoning Phenotype 1:Lethal chlorpromazine poisoning | Phenotype 2:Lethal chlorpromazine poisoning Phenotype 1:Lethal chlorpromazine poisoning | Phenotype 2:Lethal chlorpromazine poisoning Phenotype 1:Lethal chlorpromazine poisoning | Phenotype 2:Lethal chlorpromazine poisoning Phenotype 1:Lethal chlorpromazine poisoning | Phenotype 2:Lethal chlorpromazine poisoning Phenotype 1:Lethal chlorpromazine poisoning | Phenotype 2:Lethal chlorpromazine poisoning Phenotype 1:Lethal chlorpromazine poisoning | Phenotype 2:Lethal chlorpromazine poisoning Phenotype 1:Cervical dislocation | Phenotype 2:Non-drug related death Phenotype 1:Cervical dislocation | Phenotype 2:Non-drug related death Phenotype 1:Cervical dislocation | Phenotype 2:Non-drug related death Phenotype 1:Cervical dislocation | Phenotype 2:Non-drug related death Phenotype 1:Cervical dislocation | Phenotype 2:Non-drug related death Phenotype 1:Cervical dislocation | Phenotype 2:Non-drug related death Phenotype 1:Cervical dislocation | Phenotype 2:Non-drug related death Phenotype 1:Cervical dislocation | Phenotype 2:Non-drug related death Phenotype 1:Cervical dislocation | Phenotype 2:Non-drug related death Phenotype 1:Cervical dislocation | Phenotype 2:Non-drug related death Phenotype 1:Cervical dislocation | Phenotype 2:Non-drug related death Phenotype 1:Cervical dislocation | Phenotype 2:Non-drug related death Phenotype 1:Hemorrhagic shock | Phenotype 2:Non-drug related death Phenotype 1:Hemorrhagic shock | Phenotype 2:Non-drug related death Phenotype 1:Hemorrhagic shock | Phenotype 2:Non-drug related death Phenotype 1:Hemorrhagic shock | Phenotype 2:Non-drug related death Phenotype 1:Hemorrhagic shock | Phenotype 2:Non-drug related death Phenotype 1:Hemorrhagic shock | Phenotype 2:Non-drug related death Phenotype 1:Hemorrhagic shock | Phenotype 2:Non-drug related death Phenotype 1:Hemorrhagic shock | Phenotype 2:Non-drug related death Phenotype 1:Hemorrhagic shock | Phenotype 2:Non-drug related death Phenotype 1:Hemorrhagic shock | Phenotype 2:Non-drug related death Phenotype 1:Hemorrhagic shock | Phenotype 2:Non-drug related death Phenotype 1:Hemorrhagic shock | Phenotype 2:Non-drug related death Phenotype 1:Mechanical asphyxia | Phenotype 2:Non-drug related death Phenotype 1:Mechanical asphyxia | Phenotype 2:Non-drug related death Phenotype 1:Mechanical asphyxia | Phenotype 2:Non-drug related death Phenotype 1:Mechanical asphyxia | Phenotype 2:Non-drug related death Phenotype 1:Mechanical asphyxia | Phenotype 2:Non-drug related death Phenotype 1:Mechanical asphyxia | Phenotype 2:Non-drug related death Phenotype 1:Mechanical asphyxia | Phenotype 2:Non-drug related death Phenotype 1:Mechanical asphyxia | Phenotype 2:Non-drug related death Phenotype 1:Mechanical asphyxia | Phenotype 2:Non-drug related death Phenotype 1:Mechanical asphyxia | Phenotype 2:Non-drug related death Phenotype 1:Mechanical asphyxia | Phenotype 2:Non-drug related death Phenotype 1:Mechanical asphyxia | Phenotype 2:Non-drug related death Phenotype 1 Drowning Drowning Drowning Drowning Drowning Drowning Drowning Drowning Drowning Drowning Drowning Drowning LCP LCP LCP LCP LCP LCP LCP LCP LCP LCP LCP LCP Cervical dislocation Cervical dislocation Cervical dislocation Cervical dislocation Cervical dislocation Cervical dislocation Cervical dislocation Cervical dislocation Cervical dislocation Cervical dislocation Cervical dislocation Cervical dislocation Hemorrhagic shock Hemorrhagic shock Hemorrhagic shock Hemorrhagic shock Hemorrhagic shock Hemorrhagic shock Hemorrhagic shock Hemorrhagic shock Hemorrhagic shock Hemorrhagic shock Hemorrhagic shock Hemorrhagic shock Mechanical asphyxia Mechanical asphyxia Mechanical asphyxia Mechanical asphyxia Mechanical asphyxia Mechanical asphyxia Mechanical asphyxia Mechanical asphyxia Mechanical asphyxia Mechanical asphyxia Mechanical asphyxia Mechanical asphyxia Phenotype 2 Non-drug related death Non-drug related death Non-drug related death Non-drug related death Non-drug related death Non-drug related death Non-drug related death Non-drug related death Non-drug related death Non-drug related death Non-drug related death Non-drug related death Lethal chlorpromazine poisoning Lethal chlorpromazine poisoning Lethal chlorpromazine poisoning Lethal chlorpromazine poisoning Lethal chlorpromazine poisoning Lethal chlorpromazine poisoning Lethal chlorpromazine poisoning Lethal chlorpromazine poisoning Lethal chlorpromazine poisoning Lethal chlorpromazine poisoning Lethal chlorpromazine poisoning Lethal chlorpromazine poisoning Non-drug related death Non-drug related death Non-drug related death Non-drug related death Non-drug related death Non-drug related death Non-drug related death Non-drug related death Non-drug related death Non-drug related death Non-drug related death Non-drug related death Non-drug related death Non-drug related death Non-drug related death Non-drug related death Non-drug related death Non-drug related death Non-drug related death Non-drug related death Non-drug related death Non-drug related death Non-drug related death Non-drug related death Non-drug related death Non-drug related death Non-drug related death Non-drug related death Non-drug related death Non-drug related death Non-drug related death Non-drug related death Non-drug related death Non-drug related death Non-drug related death Non-drug related death L-Acetylcarnitine 1201725420 1851091516 809938930.9 839200514.5 1956666890 978200950.9 1113196922 759710887.1 1610285400 711890974.5 747100031.1 1107186809 316909695.7 436651098 374542083.2 389210708.8 487717115.7 842350414.7 1053809114 666625310.3 941762406 577139789.8 634004362.9 373932051.6 798701419.9 708492340.5 1264407073 577860746.6 418361921 1493681435 1167075849 1512963596 1274058148 1075919106 776946072.7 986226421.4 597461871.3 1354598911 1440029747 635837728.7 1122019812 1051955734 1130654993 498953060.9 578572521.3 1060873827 672385111.7 524450429.3 1499125443 905941645.2 619176831.4 1036712289 1343338179 1553572136 960999445.4 848114668.8 507341879.6 1013780050 868350174.4 685554999 (+)-Calycanthine 14680956.88 16825136.08 25981425.23 21283203.54 11500511.67 12330892.81 16102975.18 9279108.495 19527219.44 18696964.64 10984697.78 52847255.02 42459387.96 37630194.35 40599121.25 43687795.1 48396681.27 57772155.12 75822409.66 66621795.14 81285067.96 34139898.85 55829328.68 49773196.81 27177698.9 23271486.13 13981329.63 5998345.935 4173278.104 19428927.38 8979892.481 15921406.42 14346888.42 25171985.38 17856418.54 16086652.12 51638002.73 56590583.28 36663241.42 43293203.56 23968148.27 23289466.52 45476291.98 66761303.67 22522986.97 32466155.27 350760.5657 15481079.2 34518643.58 38768613.58 12004982.5 65556399 56058258.8 62398810.05 27942580.49 30244684.9 17273064.41 36229496.87 25141488.72 53423178.72 (±)-Furaneol 6587176.049 6542264.907 7503409.333 7309738.203 9162323.505 7536217.61 7678386.283 6748007.785 5907943.774 6848208.937 7295008.954 397889.991 8371740.26 8260410.709 8001109.128 8798301.109 7494935.417 7294041.69 8192373.101 8562995.687 8373166.03 1096780.21 8166950.438 7266880.123 10822861.7 11738223.32 12319057.93 13351506.03 11026561.7 5809412.06 6327189.947 6969064.496 7218035.156 6297595.791 6521196.985 13684543.94 7108858.585 7326345.419 7659635.842 7291225.25 6386329.108 6983988.897 8553317.923 8004389.811 7296892.036 7178682.891 460772.7779 6679368.466 5836310.527 3634280.567 7113765.651 3761112.706 3383194.484 2992066.133 2727172.244 7296287.595 3505222.788 2533472.946 3548055.226 3306124.145 (2S)-2-[(2-Methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid 5931742.124 17186733.8 149007567.2 4906233.833 259776272.1 70261522.32 354502222.7 302015665.2 277969628.8 238683041.3 363545130.7 15430033.05 166303956.5 305998391.8 318493877 369172316.7 81628353.69 18236989.37 44126974.58 10980976.06 32966857.22 10894658.01 20497472.34 11601223.03 2351524.2 1773924.658 3138644.595 1757861.858 2382697.004 3856521.195 50128748.31 90979083.79 63964715.12 4111528.383 5451630.35 96462650.93 61023313.93 162868677.7 59635123.82 151029892 36926799.98 67427992.79 4677430.833 5971379.474 3042165.187 4670371.891 4315632.439 2056242.205 5770849.035 5259570.935 10502677.58 6258760.472 7560462.023 7740159.707 44899063.17 49610993.21 92427849.84 31531220.1 56339141.42 165912267.7 (9S,10S)-9,10-dihydroxyoctadecanoate 8770685.866 1876270.89 3139108.405 1121509.079 2706728.272 3394426.785 3160317.077 2864443.869 1881758.34 979795.0539 2724883.713 6196631.506 372129.4132 2222040.313 405009.2167 575061.5652 7991151.554 4561582.86 2837875.555 2756986.636 8292137.506 1660055.239 3191680.171 5044500.254 2554473.149 2635944.291 1585324.992 465910.3282 1180463.559 403592.3829 1404891.179 1520172.848 536342.3715 818563.7897 2608322.328 1713658.434 637710.9594 2554611.213 1979105.38 2644523.994 1619523.163 938102.0426 3491401.736 1257813.767 1066038.922 1363053.885 1753838.889 904179.3179 408687.4252 356834.0811 435165.3009 409889.2507 723465.8194 909713.8702 2733478.032 2299723.189 3439304.922 3053247.017 3290804.893 8102039.273 (Hydroxyethyl)methacrylate 133856156.2 217752771.1 274896888.3 108619547.4 269247255.3 201245134 138986715.7 93631838.23 90534524.37 51015105.15 115446706.1 121512984.3 115711003.9 151830616.2 328921368.8 367155494.1 111238130.7 190923509.5 109282326 143417286.4 177184806.4 95693270.97 148845592 128853067.8 194643162.6 171256637.7 366466739.6 94769478.37 43199022.85 199550559.9 144427283 139665104.4 229265489.9 174072876.9 203155517.7 155279257.8 282891859.8 257283691.7 173312275.5 370934733.2 153451824.4 150822842.3 353269798.5 376939002.3 185562824.4 310890377.6 341923217.7 91813300.8 401311244 157930408 127591622.5 230030893 229894640.4 283051061 245896111.7 200468616.2 152926255.9 180209423.3 162255322.1 385082568.7 (R)-3-Hydroxy myristic acid 35079753.25 8444887.982 7799302.703 9834591.801 3733851.402 12006703.9 6309431.285 7604552.591 790428.5273 627515.4147 8896181.459 12357365.87 874536.3343 3105566.31 707500.5069 970283.3408 6733839.077 12734981.76 13683239.71 4366846.353 22042155.47 2765257.187 13143707.01 8568597.19 408126.1586 238143.0676 708635.1553 231714.7511 209954.693 374376.8428 2200186.603 526423.9249 1166840.345 982408.466 2833560.856 736537.3583 1051867.393 3243919.055 1723798.846 1544575.143 2448851.804 850578.2333 302876.7913 2500382.74 540251.9259 792548.4343 611706.5849 303168.0533 605832.8459 991578.501 1562466.404 503618.7249 1704608.005 2025400.674 2073146.666 1610139.557 1732294.983 2584016.924 2908286.864 3915458.541 (R)-3-hydroxybutyrylcarnitine 185012604.3 180008790.8 116063408.3 77322388.96 59122362.7 142593890.4 80539549.25 63272270.96 45858359.18 33468342.22 52482783.58 71296744.84 21039092.42 16946932.36 17768195.12 33701905.15 51920061.92 135014431.4 96878768.3 42051874.78 120746078.8 64850578.3 79896284.11 13992787.45 16364433.06 24924560.38 13731625.82 12731852.15 4595854.013 19809482.61 80756294.58 50371350.33 115982044.9 64230423.07 52760794.19 55873783.03 53599198.67 47575177.87 57590695.9 56577159.6 40461724.11 44027142.44 9461497.391 26878859.38 9583083.163 12481446.74 12079120.56 8210673.312 73108439.01 91522734.05 25944282.66 105464429.6 85461295.57 91523868.5 61803733.98 53281505.47 36937956.85 39151961.31 78624099.97 46056363.92 (R)-3-Hydroxydecanoic acid 21469957.53 9192093.688 7194191.079 5381669.108 7467799.974 11843043.75 13665112.34 9326775.7 2344631.114 2022053.285 10236966.85 11829837.63 801081.2653 7828765.647 1077532.842 1086660.396 9094371.91 14649115.23 14192465.96 5081179.389 12032521.3 1984353.128 6590116.836 8177330.235 1088429.335 685690.6571 1005176.177 500066.6151 413865.3367 941166.482 7698112.421 1338912.742 4010267.511 1713220.882 6578772.392 1325918.982 1620700.918 7560167.977 4861856.383 1904652.856 3136029.377 1281340.939 836548.352 2711943.285 1124706.102 1647403.462 1379408.411 362959.1934 997097.8217 1044892.599 1554310.951 937185.0628 2580199.811 2774237.865 5654176.372 5345993 3313954.658 2139041.333 7567005.816 7292830.83 (S)-9-Hydroxy-10-undecenoic acid 3785300.628 6948880.948 2039362.636 1237785.406 99901.17451 2709780.692 2012254.414 1057534.545 1545368.212 1228706.944 1775714.669 841778.355 179168.4076 754158.8597 138345.8614 211791.3526 651531.2842 1890289.776 1912219.636 386834.9011 1531360.525 992081.9973 1778194.448 1211134.326 183096.5019 174845.1972 147264.6273 136638.4057 262838.6935 225263.1515 183674.6409 154578.4838 190174.8325 653059.7616 1016070.304 124696.841 91690.21445 238771.0943 97048.37605 149537.1322 153225.3319 129669.4627 220683.9789 509700.4939 97265.13182 216537.9848 372054.1096 171758.2538 151910.6879 357558.3932 894431.0533 108588.413 618359.1178 557474.6626 283400.8582 214115.9453 106709.2996 370815.8328 219203.253 302333.1906 [6]-Gingerdione 7062441.243 1619164.222 3017221.015 1195368.585 313870.8147 2257126.832 603155.2461 768501.6692 677705.4414 477298.1536 896429.3857 2921351.828 632451.5392 478407.8413 510272.0786 651262.1926 761074.1867 854641.9352 1099110.562 697734.7041 2109603.739 201823.4449 976647.2218 2627477.899 3273551.165 2523417.553 1615414.464 438353.1956 1667707.027 1998628.556 402564.762 342368.5264 487250.9767 1491254.499 1409551.032 348296.0718 327732.2138 356411.2746 431747.1597 278671.0468 291052.6869 211865.8908 1006136.739 766214.0972 217828.7848 622775.3455 339613.7865 202059.2691 545739.5957 792993.4333 1021776.026 1407006.024 1197819.932 1090828.181 239374.111 513939.3509 239307.3493 1210706.437 377719.6327 514873.1024 1-(1Z-hexadecenyl)-sn-glycero-3-phosphocholine 16751488.67 27395175.15 29924494.03 12289718.75 20691734.54 21204888.16 24997189.49 16298412.56 27025230.98 14872849.47 19974949.73 13975537.02 25854797.94 22346632.05 20668709.06 22518794.11 14694941.78 18877543.97 38159335.27 31803683.44 19275380.03 7348709.772 14233262.52 27979750.66 9811140.001 14697115.94 15596842.09 10766083.7 11781654.65 11189307.31 9136107.377 13309696.19 12519023.9 14956806.84 10959941.23 23979064.95 18035506.17 19984850.13 13005984 21781021.76 8675752.928 5410747.495 21858301.89 17674886.75 7943207.261 21066521.98 27067647.21 3366943.992 27769891.81 15094346.72 20674956.09 27210034.99 26156287.25 23073400.88 14592212.39 17067368.32 12237700.67 13207037.37 24672196.33 18530610.25 1,5-Anhydrosorbitol 97900803.18 66846447.47 75458763.73 74408251.85 123727587.3 85914541.78 118573897.9 58326427.48 74901088.18 75921012.42 106384689.7 98364114.54 79002958.56 90274362.55 90781511.3 100417801.6 114583756 102472986.8 109994774.4 94289701.44 91873102.26 69231002.76 70820640.87 78633079.35 157232321.3 69219933.1 41647606.55 26772484.94 14722243.95 108438287.3 95221467.05 91079426.27 127913445.7 97607181.86 122309855.8 97047490.08 8257296.08 122803549.6 64946729.35 121236393.8 63384516.08 55872786.99 137739839.2 122177700.7 69003502.94 97634802.39 95120696.96 38724147.45 93232723.29 63393725.05 122985782.5 114574897.1 73788347.58 107540300 112755733 142750068.3 87256983 88791155.76 97125424.02 126868454.7 10(S)-HPODE 832945774.5 146501202.3 244740254.1 50834166.24 5080997.805 163746307.3 58744575.64 40486002.56 3268473.22 2519795.634 43454584.9 107084740.9 4177098.455 9475031.369 7751745.075 7706412.636 41967122.48 62925745.15 17806603.86 13217430.52 185017454.6 8932168.621 49102293.89 111845561.6 25432976.25 26513454.08 10217652.24 4682243.431 12678446.93 9158364.665 2265785.473 1750771.506 5061059.636 9149404.123 25433093.63 6468869.05 3860707.838 4770651.225 4557427.506 4202801.574 2947040.207 6613807.117 15536693.56 7292312.429 3916822.927 7935769.254 11584860.5 8270990.597 13744461.24 17249700.67 4516800.771 24856754.14 25586438.27 27047121.54 6765046.01 10038042.03 7132802.717 28353645.88 10808514.68 17836740.54 10-HDA 56776181.76 32088787.99 31148739.02 10555878.53 4198107.458 19147228.21 25670197.39 12880401.86 21584224.48 18783436.06 14612313.44 23488206.38 4367306.699 4523615.407 5486811.459 5849003.368 6097887.649 5229541.699 6144102.149 21017857.22 19205927.64 3290579.375 9172535.325 9413107.136 44640381.69 42340766.07 19129126.29 7640797.508 16400282.8 18700573.06 6055794.874 14587569.86 2814587.3 6554870.988 6483451.497 18211623.46 2919167.126 2795925.23 2652627.387 3578108.409 1661946.961 1885514.688 16635411.58 11008787.72 9891759.469 15557308.13 25654752.35 5426078.538 5121459.129 3877196.024 2956850.395 3309248.561 8402433.1 7484558.414 12939708.49 11699051.84 9622737.371 9339201.106 7819582.415 26510283.81 11,12-Epoxyeicosatrienoic acid 2133507.582 1044836.22 12274099.76 4806189.759 5841804.135 2490873.765 7935545.84 1088615.614 634353.8287 707244.5106 1651158.965 2533478.66 618043.6745 1774622.869 633514.0963 735475.0689 8367394.399 9082301.928 4110190.634 2690726.436 6716298.346 775506.9648 2007157.634 1278537.787 683835.8145 262773.4062 251775.0757 410573.7186 211191.4144 242834.5658 612657.3356 527707.9794 1039359.039 675917.0517 6415283.092 308972.978 77184492.35 150378842 61149132.98 52649926.06 114141446.6 27964004.59 4528141.254 26040039.53 7451927.554 11198529.35 4000069.93 1974662.235 5677940.625 2831341.174 2554887.445 7509940.596 1726832.907 1446401.375 4217754.446 2218034.984 2973754.413 4883271.951 3641078.895 4776909.706 11-Aminoundecanoic acid 16232773.04 25770115.61 14457982.93 13266710.76 21779947.69 14471900.14 25284206.23 15984658.99 14738805.27 16260718.89 20707939.27 17838792.21 15472083.34 14680514.63 19028680.73 20772530.46 25931050.22 21553118.61 19946421.1 20788063.38 18678545.69 14201129.21 15940625 17032061.2 42115947.56 27357139.68 15247551.93 10451633.89 3303230.603 16106770.92 11986279.72 17200190.45 24286356.96 21931299.57 16031388.42 20867361.85 11577500.48 15351255.01 10982025.06 22280783.95 15825506.2 13721336.03 24267507.64 20729200.73 16320865.6 19129560.49 17327137.24 12852654.69 12815839.91 13675432.76 19338775.78 18630275.86 12705017.9 17879807.89 21848960.47 18734718.39 18384941.52 18420065.71 17750614.87 16400912.34 11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol 3203593.048 4992371.997 3105398.243 1721677.613 3179063.445 3368662.147 305774.987 266048.6934 267542.1325 253903.4713 266058.25 4587095.781 1079563.557 197748.9885 945951.7962 1200238.143 381803.6018 213003.6395 670209.0128 273195.2963 230765.0561 161226.4619 265435.4254 2854477.833 16798958.24 23458073.08 15629414.67 5057405.244 8216219.042 6680828.762 238217.1088 261483.1089 321445.2411 2297208.672 768324.0095 310947.8068 1757861.85 270743.4771 270532.8197 1176444.438 342291.2086 231342.1041 9121853.255 4351450.214 1748506.705 3921453.175 10066233.02 1379964.309 8854588.435 5641345.291 3826840.68 14046116.99 8152241.562 9518978.733 302891.8211 289057.535 259097.2937 3938605.487 262506.8214 266387.7802 12-Hydroxydodecanoic acid 56428483.84 12804615.3 12946415.72 11205061.58 8537918.602 26164303.91 13170916.93 16011466.91 1808654.877 1402184.295 18391971 26075569.95 1239935.105 7461574.675 683192.0264 547015.6837 15186600.3 27594188.88 15896092.05 4535666.226 29297636.57 3522416.183 11684109.93 15943597.79 673586.0689 133858.4616 202335.2879 356375.3418 764538.109 153086.6347 4462246.406 908143.0254 2378802.666 1306644.374 7921355.929 833981.2455 1190917.39 7141281.069 4463987.063 3047738.746 5682575.99 2304738.169 339365.0125 3300208.576 610961.3135 1122602.67 771676.325 291537.8009 891321.854 1273051.345 2106751.075 464279.1967 2801869.223 3017867.213 4813612.166 3643614.491 3085255.051 3931281.874 4751493.209 6573104.532 12-Hydroxystearic acid 9638388.29 4459045.625 3344932.349 2876103.383 3756359.725 4664257.213 3898418.746 2685464.259 725796.1629 909902.4039 3107011.277 4110809.678 1809996.584 6309336.469 2380033.181 3406407.437 11015415.17 22822663.21 51597920.23 11892570.94 90508636.29 11767078.87 27358598.42 32889104.34 1921094.711 2637874.819 2198056.185 649763.997 75031.90053 1719489.597 1338037.628 800986.9821 1194038.455 1310095.704 2209074.802 572425.641 1900876.78 2839107.338 1488104.181 1059572.157 1878626.772 962438.1667 2405356.172 9571284.296 2939411.343 4348886.915 7820110.322 1568356.259 1891726.846 1704051.442 6664543.208 3194945.328 3051850.802 4130159.067 1432825.322 1322217.217 1413812.571 5642033.398 1903329.924 3683720.761 13-HODE 43858412.51 20426628.44 22250312.31 11109846.35 26523269.48 26944746.76 28085076.18 19819522.47 14800123.35 12769760.29 23311208.61 23913967.16 8885317.964 18888801.24 7592064.017 12579551.16 45902627.06 38974421.98 23212562.81 20525090.96 42527080.29 9001132.975 24265443 27154653.93 27330682.02 19648619.28 6623188.834 2627030.58 2902118.122 13594394.42 11665009.99 11791520 16523479.58 8140153.69 20376527.07 11715703.64 10346454.24 21276473 18251050.37 17144286.52 8790728.39 9089630.499 25788570.17 19590152.91 9949141.301 14993682.71 16337719.77 6431425.822 11699280.76 11641028.95 9745052.74 10891489.41 15379433.26 16594600.99 21700892.17 20478826.78 27404144.17 22662700.55 28895771.94 50560114.61 15-HETE 9242745.266 3913462.138 5904138.938 1912027.068 1038809.47 4784766.125 2414373.918 2588846.111 207127.2355 196110.1335 2277389.406 3712341.823 223949.7762 889040.6095 264447.1431 216029.6479 4569799.654 5457138.361 2527920.063 1241195.665 17815581.88 609334.1173 3771080.122 3544721.398 219834.1065 238848.6981 219895.3737 205917.454 163145.021 234269.1727 543430.7061 256063.7458 766057.392 406240.8688 1393716.522 187000.6668 7995297.418 10520998.69 3771666.398 4744096.226 6174138.68 2485355.117 753444.0381 2816174.489 628292.7329 728687.9804 608977.6202 166655.913 560990.651 475782.4127 327485.1379 864383.7109 415594.9863 548602.1736 920701.1108 793963.3396 616517.0543 1555337.803 929470.3663 1990409.68 19,20-DiHDPA 73687532.16 11808670.47 15892341.17 5347420.834 3999609.772 11371295.77 7712310.846 8108274.298 3089322.153 2616454.115 10971816.56 22975351.17 2350499.86 2453635.111 1917664.668 2179530.755 11863143.19 9195366.431 7045127.906 3128320.592 18504666.01 2791775.283 7283171.686 15735808.05 2975774.137 2963988.929 1524915.92 1356091.506 1711943.648 1301090.6 2401306.768 1828280.523 3425491.69 2434111.766 2846960.25 2540344.866 1688211.33 2176296.154 1822725.644 2583876.064 1618844.05 1401937.054 2768840.096 2090467.262 1088925.052 1745258.858 2224470.08 927783.2418 2431167.527 2465669.239 1986351.036 3039150.371 4474314.186 3662930.83 3221086.252 3137989.533 3425319.348 10968019.6 3037063.289 6678681.385 1-Arachidonoyl-sn-glycero-3-phosphocholine 4875829506 4343109257 3330319336 4181517930 4446847045 4650040982 6475578784 5353177807 7060711874 6046162488 5990617207 7862160092 3154375244 2613676085 2037261341 1983990737 2843486382 2505153830 2763608322 4810884650 3390984471 1672882785 2412010123 1781519410 1622642074 2273443611 3769970647 2672557954 4321357112 4085992699 3906337679 3944831096 6373202702 4506143386 3797169273 6333107122 4911655718 4522067523 3461502405 3078493351 3151051936 2394065893 3280532448 3690094660 2147726207 3164701602 3469904043 1290311447 5010068796 3475431478 3493950273 3946874576 5321190736 4839536891 6242376353 6277264974 3955185547 3573249609 4793360080 4958862302 1-Hexadecanoyl-sn-glycero-3-phosphoethanolamine 445745620 583245432.4 784393663 409393734.9 530961757.1 508909698.3 799114161.9 477211292.9 576777244.4 542462932.5 531707960.6 529559991 837605140.5 563523279.2 697852760 732974623.9 610561898.8 631079255 1218803572 738330677.9 657490230.5 418266520.2 587670723.7 844155658.1 533688936.3 534893924.5 403049247.9 307354062.8 367000560.1 501632675.9 404558346.4 418900077.3 546241642.7 469634908.1 354640823.3 614456857.6 385838255.2 518424913.3 349635966.9 468603559.9 343067151.8 323393579.5 594001534.4 583812110.1 400957149.3 525189073.6 788403796.5 265118975.7 601956913.1 418105497.2 404810879.2 562716980.1 548086254.7 509255846.7 540940801.3 438596498 354278632.9 374626615 375351112.9 361109160.6 1-Methylhistamine 3271085.44 4895498.211 7789641.774 6954025.731 5050834.408 3782618.892 3619316.569 1580484.247 1892622.598 1234642.193 1888842.208 1570246.386 3098680.135 2447517.542 3013412.149 3411268.832 14378608.69 27980199.47 13708941.15 27912250.82 5691621.364 18572322.25 18094814.4 13319266.91 1042694.782 2318594.337 5291597.694 6052126.561 1575995.493 6484777.36 3058972.843 1294167.465 4014013.493 5738625.227 9451193.161 1526645.061 16501424.79 12216919.44 5306122.863 13107745.94 4963014.688 4562991.161 12867192.52 17859278.53 13456584.8 19210347.43 24869313.78 10880565.54 20044533.66 12382616.36 12988685.41 17348425.44 18388936.67 18200650.96 10625416.8 10280810.06 6967106.9 7579874.138 9954798.215 4517256.483 1-Octadecanoyl-sn-glycero-3-phosphoethanolamine 2478718334 2994057928 2999305672 2226430232 3171178230 2746500122 3118812946 2702813468 3197173478 3002469494 3015532151 2576144381 3458240594 2749264438 2797202212 2936771315 3078014120 3104161344 3878116827 3440063991 2728386932 2300183870 2962290990 2550788807 2761569545 2888454059 2744815550 2465741392 2170477077 2560871259 2981073797 2863540629 3215633684 2593354134 2727432027 3692698661 2609086371 2937396440 2443895888 3228754126 2137142886 2248090525 3396559217 3389659061 2398142172 2967729607 3387091589 1920572014 3196189076 2670468419 2856177065 3350179636 3014244136 3049423862 3179427572 3034246365 2681978398 2775789414 2994274786 2849226758 1-Phenyl-1-pentanone 40189103.31 24725154.21 28891028.82 21476570.02 18018077.53 17245229.68 24292089.5 14312739.67 26304818.5 14272583.79 16760960.41 23125814.96 10052422.43 11941556.62 12862712.47 14925426.69 11685738.3 14641847.71 13129623.07 15731658.9 11964911.63 5413919.632 21555202.33 10798512 12947280.86 8463352.091 7192756.894 5431753.087 4427628.265 12350717.66 11076921.19 12016741.44 14164273.43 11521436.03 11911664.05 11177909.05 18597250.45 29602161.41 16020143.81 15290061.29 15220531.2 14786481.09 16049915.57 15384933.03 14274351.26 19765071.76 25642328.47 8870227.683 7647796.869 11056322.45 10451629.62 15189139.09 11256711.8 13226259.74 21153526.57 11049684.99 10732851.93 12814037.08 8474209.065 13691118.5 2-((4-Nitrophenoxy)methyl)oxirane 5300126.916 1730912.028 2893608.682 1444567.353 4419765.394 3328288.658 1787389.509 1380823.752 2003152.489 1437409.217 1651235.464 832800.8635 3983455.452 3451343.795 4480672.763 4486724.498 1515454.826 709537.9475 2386341.228 2234935.225 1267129.432 1436241.404 2168162.787 355546.2022 407904.1307 190706.0299 925622.6276 242435.1382 669287.0769 2040393.82 703521.9649 3103519.753 764162.5197 1112589.393 2243225.767 2991431.214 1246963.695 1396171.462 1037085.245 2162215.661 496163.1959 603223.4784 2337471.417 1036981.431 644796.3084 1010840.961 1549812.974 841876.3429 4568831.433 7944554.75 6674514.502 13173216.3 7342004.794 9004292.578 1663372.743 2126246.464 2394675.087 5256049.626 1609285.289 3767746.653 2-(acetylamino)-3-(1H-indol-3-yl)propanoic acid 98067551.6 50479071.15 53028090.18 67491103.33 66979297.94 59498206.25 36196819.92 20895335.57 60870945.51 49416041.07 25195463.63 29318548.29 50739713.2 27854711.38 57248344.87 56520889.76 22220361.01 18000059.14 27499328.58 37943232.64 13244286.19 10581513.82 15407873.45 25285733.88 74532174.57 67673961.07 22157464.44 6051081.16 8181394.2 18411249.79 17001539.35 49418882.61 24349121.99 22929596.85 14498043.22 36146698.26 21436068.93 28499739.16 24319432.62 19819193.34 20177294.13 8612497.812 48188350.95 28334471.65 12912788.22 17130190.51 40132416.09 17537307.55 153756970.5 135287788.8 72560021.9 263559591.7 146194222.9 185685660.5 26884912.28 43003913.23 27052943.74 85259594.85 47635299.51 82994510.46 2,2'-Iminodipropanol 107416075 83252208.97 58519387.26 62228893.77 36538615.18 79620531.04 31513965.47 23895752.76 44268967.85 31437361.56 22711134.78 292853736.7 43665732.71 63022121.21 36266080.67 55805700.2 53186765.19 32122352.44 97682681.49 322462542.1 39623172.14 57066266.78 57963531.19 180340736.1 211663742.8 150507026.8 802019382.2 296472572.2 149441772.7 365021898.8 10735397.07 21575704.32 17539592.06 282028803.8 374591768.6 14813605.75 25752278.24 42450334.88 16952816.57 44516314.11 38612300.2 17516887.55 690117407.2 161262348 194114437.8 383040156.6 665926865 375328012.7 284852565.1 268954859 113251466.7 499893680.2 281340347 292035891.4 24820366.07 22002474.63 23801884.36 429335148.2 15491546.67 33809154.62 2,4,6-Octatriyn-1-ol 606406842.1 204962099 526356300.6 303777727.8 389351377.7 338392973.1 517570074.5 519389005.1 530645443 483911338.3 629817340.6 305857016.2 395332237.1 239670041.2 779902133.7 818106083.8 226478083.6 218210928.2 301640988.9 378785450.3 264623847.3 167838559.1 255549020 201623003.8 752372258.2 634355414.8 214185283 107363372.3 78574945.45 324961866.1 219218080.2 383229965.8 259214359.9 190398962.4 166115452.2 307266476.4 339350677.4 332393447.1 234544280.5 292031745.4 220239389.3 153784219.4 482984034.5 262005186.6 248399072.6 326601541.6 399465784.3 137127843.9 605234736.3 456544998.2 261235081.5 543281521.1 557725509.6 547142503.2 251779706.6 352454223 278446124.9 383750288.4 249827526.9 343915960.2 2,5-Furandicarboxylic acid 68647671.01 49784987.44 25062659.03 18656736.86 33803073.81 44667503.26 6132954.946 24482314.47 9982989.256 5891632.462 33695213.26 11356624.51 20320603.57 17716471.75 22746110.92 21740508.23 19951592.62 27467073.76 22626787.04 18949580.58 29949416.56 21272826.24 28308653.46 10019358.6 6243155.94 2697199.599 1492713.888 766174.3176 699322.1001 6810366.608 4237607.627 8579659.578 13734622.76 8095735.547 7605714.514 5530208.778 15579725.34 21182369.44 17509995.29 16104929.05 13949466.41 8450412.509 15917680.39 11582320.47 7511045.114 12380998.64 12603781.72 3888148.128 31688937.49 41185398.23 27367388.57 51946630.74 31324380.82 53711269.07 12427748.97 12162406.96 8823082.625 27870599.86 13160020.86 26421056.92 2,6-Di-tert-butyl-1,4-benzenediol 7987666.938 15898340.7 3541211.924 1004676.536 4339397.247 3618167.164 17966899.07 8073123.367 2303830.212 2366645.014 10129421.66 2003180.389 960063.5784 1676843.36 1708488.2 1577432.237 5120200.533 3184718.95 992377.3797 1729169.071 3406050.01 1470996.818 2964552.147 2467470.717 2400998.515 1746817.312 1245594.744 638052.6288 795080.7973 2015275.898 3195487.727 646162.8304 3730758.776 1776574.458 1172472.606 1658860.801 815648.8938 3165357.694 3814881.399 2654985.51 1261157.236 3182009.488 1177931.412 1055575.195 894917.9927 1074644.46 1362605.548 598617.3912 757042.1669 536849.0194 1084960.401 1285345.138 1892907.016 864330.9415 2055200.222 3418182.767 1265654.616 2294495.598 2224227.624 1643343.88 2,7-Oxepanedione 1601097.943 2395660.391 1174918.959 343327.9874 1492672.255 1051960.653 1075512.566 569824.1901 1556336.104 988974.6432 877852.5502 537765.7717 809025.3335 2532739.274 591163.7903 879267.3081 3235004.379 1062876.386 1392813.767 565653.2387 1186689.872 1051947.405 1640899.413 435674.6278 511361.9771 807584.1109 1462896.336 1362384.291 1211400.637 835142.4631 306202.0616 634271.4313 415899.9623 542128.7664 803547.2177 560166.9508 677378.7124 518269.6635 674276.7875 479474.2748 650550.1712 107773.7813 642026.8736 299039.9153 214668.094 830223.3498 880057.358 495076.7935 503366.973 720962.4995 946499.4588 890265.3534 428175.227 503516.2178 393070.3724 362527.3527 374266.9316 294053.4326 347220.0645 1990361.811 235BBF3K97 6852310.639 11349794.18 9880488.806 9467363.944 18007195.43 10220023.54 8647559.699 10719273.38 19752476.18 12979480.66 12004401.73 8232512.548 21606988.32 13903523.76 16113364.92 18559451.42 21167223.81 18412094 14892566.95 13785943.37 16420023.25 7887678.903 8943476.406 6280067.493 4701006.398 4232793.387 7338528.719 722106.3253 2219822.519 9888794.17 15034388.44 15233550.03 19443375.81 9689115.24 2834436.145 14923158.71 14986470.66 17339519.8 13696272.41 14974851.3 11456562.51 5074471.764 13089415.23 11686364.82 4333693.391 7415944.403 11105517.47 1143810.234 12272346.29 9572729.488 10129635.14 13765045.81 15723165.79 15808154.43 17103746.36 21934169.78 10784582.31 17163761.88 13429036.56 22950602.93 2-Aminonaphthalene 27902902.42 34014445.08 35881598.18 31704975.84 35551180.3 28254564.69 27630689.54 17330859.74 30498255.42 25949778.65 24108453.37 39206248.74 19828625.58 14753979.74 34783523.65 38039389.21 17536985.34 19477477.94 34649249.44 39631690.82 25620302.41 18117840.05 25198765.88 15547330.47 70860228.75 62447719.08 29918192.66 16852814.05 17990067.97 40370194.37 26377941.77 40750737.97 32515488.1 46119185.18 32314270.95 30626341.77 37733214.24 27174987.32 23542694.14 29113775.08 17494863.35 13734348.63 107872895.2 52359155.69 41598751.77 60091341.53 82257874.52 31603355.87 50708482.15 45429115 42010030.16 64819533.81 66184313.98 70193167.2 34072469.1 37246625.18 19340171.39 34080458.71 32275921.39 46199617.76 2-Deoxyhexopyranose 291642.5415 348501.0566 274930.0324 261314.0201 289630.8048 262552.4337 291059.3159 315251.8292 290623.7058 276150.6439 995909.7112 261422.2594 269242.4659 252931.2274 299904.5541 321627.3905 267585.9447 3198785.019 888702.3928 388110.9717 273592.7185 1125945.659 1145567.407 253505.6547 320262.5344 323159.4118 275309.0287 297899.1127 324467.3311 253991.6565 207603.3522 232101.3169 235605.6583 216140.2149 230496.0315 232476.8941 397553.4575 257484.5924 658472.3272 277586.2637 371143.0371 393598.4458 307120.6115 228568.1256 270680.4517 261080.9647 254989.8274 206999.5154 265585.9436 251240.4222 269188.5151 289102.5811 280624.157 275971.1807 247447.4107 254786.3405 230211.5026 255467.6562 745293.5641 301247.0583 2-Hydroxy-3-(4-hydroxyphenyl)propanoic acid 83342976.24 55668160.2 78087729.73 53079429.88 84731107.16 67130148.28 113098592.8 63517858.59 98911984.34 82166882.59 76205773.06 24165855.4 118232283.1 57719269.95 120990930.5 131912871.9 41788824.22 38511881.25 58029620.18 115188472.6 31394551.85 29178446.39 41351097.67 35707258.12 22699794.27 19388959.34 16923483.5 4753086.226 3363891.88 25935307.85 15447063.09 49106571.08 23691225.61 14040752.85 13563937.44 20410152.52 37437527.65 41460230.42 26218904.23 47131782.67 18187462.49 15003254.13 34980105.77 32250512.1 15424477.99 23775321.95 25529168.11 7842316.584 148504029.2 122862893.8 82085591.22 257310244.7 133201516.8 148064210.3 24030285.59 30367238.14 22523699.68 73084576.18 37069357.11 65376014.31 2-Hydroxycaproic acid 23797255.5 105164526.6 31702180.54 15272228.33 76652095.48 41340525.78 58356627.72 29098530.49 38082224.49 39538968.66 37466406.75 28559840.29 73354168.41 79418246.26 52977027.55 59381607.43 42700555.62 24653539.12 21601507.31 49669843.74 30852373.17 13999678.74 25769397.98 15625754.06 20182405.56 16310743.89 15998546.16 33405921.72 2673820.029 36009162.91 26054565.41 32669110.76 45807464.8 14849103.27 14202661.98 35913029.31 52283509.81 54827620.99 35181898.57 96652988.02 21940768.13 33656391.09 24030248.29 36104949.44 36027001.68 45612660.27 40597189.16 11708320.44 59619903.11 46769605.19 28981698.03 86061996.65 50028434.87 61073782 32275619.14 31605874.91 37912018.05 41095516.44 56659997.18 60256425.87 2-Hydroxycinnamic acid 3651579002 1261673447 3387991545 1812781867 2474060970 2097648351 3309204732 3273455003 3807421255 3161309462 3714084591 1966914222 2637855968 1532676191 4854218796 5313418056 1425281802 1471589968 1934708388 2310298540 1706050344 1140932389 1633229765 1278960891 5293773635 4734472843 1757705807 1005495123 701666740.6 2397315389 1435389455 2366085547 1602639255 1439273642 1083366172 2058991175 2183410419 2119956928 1535686554 1928774311 1405424920 1016666760 2990423271 1649660034 1600865992 2319562084 2694085444 867428673.1 3748671544 2972763816 1760248650 3540447851 3536604095 3634099246 1578728496 2158437944 1735211401 2620414566 2112436937 2243757027 2-Hydroxyvaleric acid 39056311.77 36412885.12 79863855.08 25291523.38 138068540.1 64363250.91 147185289.7 65847900.89 60495801.56 46729449.62 87564273.02 27404908.72 141253345.2 100718710 157440047.7 115773558.2 97661957.64 46560711.13 36378522.58 64350966.91 40011989.07 20373332.07 31687875.69 33879570.3 33339687.35 30895781.13 19210439.37 5217377.224 21346586.41 47561267.04 59214403.8 87759655.57 99974502.22 22101479.85 27152302.43 58436504.68 134231617.7 133126260.5 70321877.29 291967922.9 64137645.73 90935232.12 44915234.13 66825179.86 40933873.3 64953255.12 44985575.79 22163195.24 50416551.08 54938624.16 48447462.96 108094436.9 49064450.94 62885153.45 57880577.4 59380099.04 77832131.08 43865024.92 96486366.94 109216216.2 2-Ketobutyric acid 122553908.8 179913676.2 130568958.8 67648552.6 202721370.5 91404859.79 88295844.63 70240355.33 117543443.6 105580134.8 81126200.07 62664491.81 109580302.9 251326649.1 162454966.2 143471744.1 73742150.14 76423731.19 96347317.9 203236590.6 65410651.67 55690118.2 46247128.73 109113094.7 107567860.8 84894904.92 106540534.8 65547644.53 84529821.01 80781974.5 38534657.28 102772007.5 62380499 74045777.5 61312212.58 84338999.65 193694150.2 70647271.8 99809536.29 128515530.7 66151462.97 63128278.19 103062637.6 199765457.6 92842724.26 103529538.8 107216563.3 62085697.18 154617445.9 162296079.5 178732557.9 122624733.9 133055595.7 174264251.8 47312131.18 71753321.89 46982536.81 60473968.3 68209236.13 59766353.8 2-Methyl-5-nitroaniline 320534947.8 414255282.2 190380420.7 94900419.9 122985939.4 200300616.6 639442738.6 77549121.91 103533672.3 89978503.89 110945345.9 81418389.97 77146588.32 127435391.8 60182494.66 67234820.48 146916239.4 286396708.6 214293947.8 125393217.5 251898227.8 154670493.3 241588121 158421364.2 106619271.8 101443881.7 75106502.83 22136744.65 20549571.85 51011584.87 46055410.26 50622967.88 51505904.87 56988845.97 45013347.49 76966544.46 94876672.37 86849636.04 56346145.07 86843020.78 54894675.68 32484575.06 58406822.31 130370891 43445744.42 70352395.63 58401679.67 42116604.77 129105528.3 164946160.8 212505292 234288700.5 166464121.1 144229123.5 41286582.69 49673171.82 93512221.32 161605657.9 38622604.41 144439682.3 2-Methylcitric acid 17588198.91 10519794.92 11255152.51 4758214.136 4811367.779 9543063.485 11013488.72 6308412.697 14446419.17 10836907 7260718.839 7321553.402 7819345.158 3649299.22 9398677.947 9008524.903 4933561.508 4081335.839 10611224.72 9560283.898 8441640.877 5848915.019 8818922.538 5972700.3 4871791.978 3941706.555 5391599.148 3164658.781 2176499.916 5600325.041 2589822.315 3263252.29 3166687.949 4095523.753 3063940.217 4168734.249 1669154.118 2106599.9 2109907.37 3103902.812 1055154.971 935523.6224 11160978.66 4909064.765 5596308.365 7365399.245 10828490.64 3676766.034 11536907.64 7778241.453 4572217.101 8975626.435 11860816.93 11892762.39 6275117.058 6054837.194 5405996.087 6975199.898 6787512.419 4191156.87 2-Methylthiazolidine 21333059.63 19350257.17 29369916.53 15363845.14 28855511.98 15454740.39 32195385.99 21478423 35175949.56 24840353.49 24192165.42 21686050.35 24234982.63 19350484.28 31487700.89 35796090.86 9103926.946 6811025.553 13765981.45 28967840.66 10746928.56 7169103.095 9841678.115 10580304.18 20121138.56 19528600.33 12062525.27 7485118.793 3780070.405 17641130.52 17735623.15 26156816.84 14189256.44 9759914.773 7312532.725 27060466.89 18684330.43 14083766.79 16154402.77 20579314.99 9449462.126 13248793.23 31249437.27 15739426.02 14751473.61 21397072.65 24791327.85 13245497.24 26010161.49 19807176.18 19789905.44 28226994.96 28224104.93 35832800.81 21032950.17 23268099.35 20940214.73 23992719.39 20660937.65 18472432.7 2-Octanamidoacetic acid 47323720.9 14065424.35 21970931.88 9271528.621 13423069.16 18141283.41 31725624.23 40928676.43 19354897.66 13976386.1 49422193.85 13460061.23 15007526.18 32524218.04 17335838.06 21573085.43 46560765 37595330.97 15741994.35 5656199.951 43682704.14 9402314.289 20291687.17 13127122.82 1149221.221 1607024.253 2000266.224 900716.0234 1064656.971 1638043.467 39848816.63 6309850.287 37958246.15 9279032.199 17096748.9 15144354.58 10093325.05 19522202.76 22275133.9 7308970.8 30129540.4 10040556.36 1356535.211 4249467.13 1496619.448 1766014.719 2125575.905 854391.7891 2601788.387 9236733.938 3360626.429 10605920.81 23793939.45 14014818.2 20622959.89 17157586.07 9541148.13 14874582.31 28021220.68 26246607.59 2-Oleoyl-sn-glycero-3-phosphocholine 4345806256 4603685478 4321194050 5103401058 7405157331 6001993482 6646370243 4902992920 5457371299 5052127133 5456321459 4446286115 5768642164 2737928022 3368864257 3634453620 3499969399 3365793737 3792900881 5396051310 3286172962 2128892262 2950756490 2683954382 6819300372 8013529168 9707321322 6417326799 5785340720 6411951072 3064180691 4005525206 5784888261 3699296837 2489933019 6035184779 6903142869 4635082614 3853689167 6159663770 4316227018 2991786097 4649145266 4602243039 2734020183 3810844126 4760688416 1753626712 5825136907 4451354269 4937836684 6155951395 5205390817 6549523692 5442497829 6583930402 4000790394 5268104090 3825472194 5682584257 2-tert-Butyl-1,4-benzenediol 18888938.48 10665461.3 6249189.267 2832361.01 4090154.323 7310500.605 6219454.243 4379305.955 3756728.963 2665147.581 6893014.194 3601380.3 3004287.806 2892684.128 2664907.164 3612339.12 6699604.3 9837697.937 4594084.858 9837278.04 19380434.05 6246290.516 11656966.43 5068144.56 2631488.846 2256090.087 1390674.224 1283177.968 1566617.442 4162626.979 2247156.53 3619729.741 1834975.166 2607850.208 3013714.943 1315659.907 1827864.036 2434503.327 1862295.126 2445527.307 1845497.871 1560423.013 4960166.461 3962061.163 2732831.416 3843082.755 5415865.723 1737882.306 2317233.653 2294713.781 2283355.3 2319909.456 2714522.167 2989107.784 2573254.836 2913122.692 2143249.867 2898286.44 2073395.048 7467398.73 3-(4-Methyl-3-pentenyl)thiophene 617103802.4 448203843.2 586390681.2 382235013.1 373808215.4 449514313.4 548078475.4 319519083.7 643803621.2 530153548.8 464075139.9 439219582.2 444822392.1 303331321.2 617722330.5 614438239.9 418937145.7 445119700.6 391687515.9 490314976.8 463217317 250482172.8 402356191.6 296240556.2 777802072.1 652752929.2 360525995.5 141341550.5 148114334.6 331145737.6 258017026.2 424128747.3 395300166 282787655 248728081.8 426690364.4 326498513.1 338235680.7 273083890.5 304417621.7 204948605.4 145484827.2 504739549.9 313263539.8 227752098.7 326243309.6 459727034.2 160389781.2 561960389.1 370086590.3 370343042.9 629039432.7 575720570.7 528113947.5 394883656.6 361117168.8 313267846.5 409998027 338735765.8 493681940.2 3-(7-Oxo-1-aza-4-oxabicyclo(3.2.0)hept-3-yl 29413270.99 36599313.61 27815778.37 4109083.097 20189564.05 19485957.63 12021706.12 7286883.76 8858533.884 4982807.971 12018007.51 7925245.05 17982387.24 7902436.244 23021109.88 23663947.12 13605067.01 13689294.46 14513176.7 27729819.02 7961126.18 8716610.621 11259549.88 14149250.42 14685931.93 12752375.98 13461895.63 2700556.483 2974653.751 5098356.121 4150099.974 21599438.71 8620464.541 2275570.045 2195945.844 21179019.05 10859610.36 10165257.97 7778373.876 25845871.52 5121722.016 2054327.304 16508540.51 9014494.866 2884574.172 6113606.284 14714227.05 18932006.01 36011238.66 37804952.83 19423944.59 78970616.06 47037982.35 46236024.04 7611691.38 8076035.462 12305068.48 25441999.36 10939746.27 100697942.7 3, 5-Tetradecadiencarnitine 21775218.76 16139621.36 8639723.655 7216658.782 11621702.57 15212644.16 20018623.41 11978287.38 6449566.99 4665960.742 12046070.83 4059474.121 4217523.551 11330714.29 2916447.898 3992207.547 22372158.65 35782972.39 25561461.83 7562792.036 36282752.92 15643548.41 23281445.96 9147919.599 516746.0132 978741.7264 1684816.153 402315.1755 2998630.485 1671191.245 8395374.851 1974135.965 7286496.077 6714200.841 25561754.34 3162955.233 5132496.83 14503629.43 8137447.08 4750429.854 8017462.719 7873027.547 1262509.411 2614993.1 1614087.018 2524306.94 2493720.756 827090.1528 2396331.832 3257232.494 4326812.754 2379697.272 7629412.739 6126691.028 10974705.66 7141705.759 5185102.619 5079380.784 8631202.156 8972053.84 3,4-Dihydro-6-hydroxy-2,5,7,8-tetramethyl-2H-1-benzopyran-2-carboxylic acid 2662019.122 6637446.874 2746611.283 4814007.788 3230122.455 4178482.062 562941.1587 544852.5946 532587.1674 501876.6298 532516.3667 5695888.823 1663822.24 498303.8148 1127574.85 1264474.604 1507150.87 695952.2697 1413083.353 578452.1289 532137.2559 453448.8239 594164.7296 10431401.16 14226436.17 11517678.72 15583509.12 5092601.437 6961130.295 8704849.29 525006.7673 506600.3313 590335.5412 4663136.211 4378513.915 610557.4518 939989.8753 564822.9705 490053.4574 913455.8325 543060.8848 516198.2155 6301289.614 1835109.519 715129.6022 1821269.731 3173199.3 1104512.232 6253536.21 5705865.514 5437307.011 8711938.336 8858866.685 8549544.988 592828.874 579844.8845 534877.7578 5078372.973 576421.078 521214.4106 3,4-Dihydroxybenzenesulfonic acid 114577623.3 19711613.81 132383524.9 130233443.3 237080462.2 119931309.2 89884714.17 75591801.2 333601475.9 304234895.7 135812791.1 224269264.3 261352261.4 214118972.5 249119527.3 244640608.9 19767284.84 15719604.8 89192017 154633104.1 14312073.15 44290700.8 42530633.19 33589249.86 244739052.2 228042521.6 68672701.14 19787700.58 12819407.9 77950025.05 21056226.36 56797641.37 11543129.71 65438366.2 66680750.45 84204832.4 98034733.03 76890911.19 24863381.62 44089094.34 18108128.56 12072617.66 120421337 48656030.78 85972954.02 147508023.9 187303839.2 46731541.39 267232032.9 271500153.8 162450301.1 740866692.1 262330657 310080408.9 52306584.93 18857698.04 57071004.57 262176477.3 39695605.39 162465124.8 3,4-Methyleneazelaic acid 6558799.117 3251207.702 3520507.939 973669.3256 1397674.643 2641146.774 4165728.987 2443708.503 679105.4616 871269.7429 3282140.835 737666.9297 838225.0112 1182316.508 1206158.668 1011972.164 3587966.467 1050491.214 651332.6164 508043.7171 3238902.959 754057.0785 1568882.691 1198379.596 355059.1153 218791.6798 572172.643 110785.7755 190055.8891 270854.8804 920171.6561 417422.7134 772237.7916 644507.0308 526008.4635 686116.789 420958.6407 738023.2007 1083235.229 463950.5717 806595.7145 435710.8395 74625.6272 198196.653 259661.8667 251635.7699 312538.556 111969.0065 303701.4039 261370.4673 169006.6199 229051.5844 495205.6801 603478.1227 902233.0498 1337430.062 862769.3868 975112.458 771463.7383 1003266.165 3-Aminosalicylic acid 52755375.77 71611281.47 31047555.24 20290378 27354813.15 33618903.32 79719004.85 16231340.47 17411665.15 12175009.77 16969285.83 9257849.81 14523475.4 22043399.27 9457206.896 10477631.24 23145100.62 42422929.27 33883617.74 26312924.17 47748013.28 28606144.29 36052560.54 25577266.8 14168956.8 8858991.483 7985631.784 3207249.207 715109.0259 6758288.646 6659551.236 8912887.656 13938797.09 6551607.092 10743952.13 10991136.1 12297647.44 16726270.01 9687503.908 16546189.31 11002840.13 6700509.901 7861249.642 17852166.06 9399251.891 13164721.36 7688923.532 7354741.875 19844682.79 26445887.93 35278923.9 26304681.41 27423261.42 20506598.84 8987876.649 9968116.812 16729213.15 22126512.54 4829632.461 22465453.16 3-Dehydroquinic acid 7029037.286 5093335.723 10866607.87 3211045.253 9887689.281 5145168.198 9522807.488 5941958.674 8362988.246 3896000.057 8485356.089 3029879.978 7230674.112 10948479.71 6626509.176 7335708.473 15273069.95 8380040.946 9467963.375 6778507.982 5568621.907 7137852.205 8798509.364 2271749.179 2619943.086 1490287.059 3060393.057 708792.0241 297808.4321 2265874.804 3869229.094 6881614.27 6037994.537 2056463.179 2439377.803 4491622.759 5446903.546 3826532.405 3024516.566 5557882.365 2822968.239 1833812.319 3192892.934 1875676.985 1476838.782 1888911.101 1956670.228 721395.7079 3838073.516 4471289.728 4212598.263 6416782.547 5436701.543 4750953.344 4658485.711 6301707.04 4809419.69 5847135.12 4339849.502 7845196.109 3-Hydroxybenzoic acid 2835476.383 1552452.936 4191580.481 4464394.138 2124079.691 9292558.433 2497084.206 2478950.873 3971238.025 3454326.761 3332881.883 5757253.655 4702564.982 2100082.313 2590501.56 3212909.422 1647703.788 1808662.723 6410358.781 5714892.231 1721283.391 2512673.859 2348156.911 5891933.002 9108551.788 10680416.71 8162253.984 5116896.007 3720958.517 8015705.406 1173159.29 7314202.647 1234784.941 5349082.362 27370652.35 4951509.47 2407235.733 1607962.091 1241332.674 1982287.11 916061.9709 2245437.334 11383697.75 4165770.701 6651491.844 9216022.487 11195540.76 6108649.533 5035725.866 8921512.609 9165245.155 8975710.717 6886646.971 5224439.796 3399169.329 2901804.302 4339553.055 7846721.59 3632948.867 1665619.388 3-Hydroxybutyric acid 648397761.3 312567874.1 206782008.6 201344533.1 98878078.44 548202682.4 391012572 475600467.2 79492068.42 69751611.08 592941972.4 374810217.4 33871995.34 140774842 28427660.77 38151329.63 160227279.4 726572550 272346387.7 45775512.8 1081522256 109486163.9 463869396.9 98990902.22 45079938.88 18767737.31 24881824.68 9508473.617 18960643.8 49557650.71 236768121.6 29687965.74 174894611.1 314797346.5 787935277.5 13446060.37 49101962.06 274592092.4 83082905.4 27856588.33 286633458.4 77753841.02 63558704.87 19170399.79 60814452.36 55817212.37 44765425.03 5747741.736 68780612.6 57122105.91 45469132.74 49639637.89 55196726.87 44991774.55 122519725 80794231.92 20150720.78 71178232.32 100705058.5 50253087.62 3-Hydroxyhexadecadienoylcarnitine 9486117.681 6910021.362 2969950.278 2064279.382 542071.1186 7662953.554 9974897.306 7002459.222 1014396.622 499952.4372 7477659.354 1860423.666 463709.3688 2531596.784 371699.221 860572.1714 6917190.473 5424480.53 4488201.561 1131951.523 11922624.6 2718802.717 5596614.52 4430932.645 524354.6595 428265.0126 271202.091 248674.6556 630030.6422 341930.489 304521.9488 283743.1425 484094.6374 884997.4551 1858610.858 355910.1076 365965.6471 1332275.57 687875.1887 395703.7303 694683.8736 730369.1062 330562.6976 366044.1393 239916.9982 350827.695 347303.1671 206480.485 379669.7296 272596.0945 440050.7234 748615.8695 420147.5792 531771.6728 664021.9437 928281.6934 499199.464 1227481.638 716449.3142 816397.0542 3-Hydroxyhexadecanoylcarnitine 38022313.41 31363400.93 12175418.9 6986003.861 2614525.969 40174310.45 20949304.08 34420410.44 4038186.37 2464043.355 40673164.86 5297644.75 4371583.055 11466650.22 5175866.237 4874991.445 26838848.96 31280180.36 15626402.16 3597341.683 70936209.96 13940305.53 27598297.47 20821951.32 530050.1577 275374.3859 417305.0503 307164.7773 566575.5137 876157.0555 1300406.668 838724.2266 3283192.193 4320034.891 14598617.81 1674359.043 1998073.186 4199719.484 2022363.202 1155667.307 2231698.977 1904599.837 404311.7244 1371905.454 299897.7529 635970.7482 534274.9424 174992.1445 1442994.038 1596680.25 2124330.327 1473738.108 1571884.667 2570622.031 1741548.553 2025885.878 815350.609 1320870.759 2335524.628 2501474.927 3-Hydroxysebacic acid 83492928.77 8693584.625 15154525.86 6292611.446 4144036.822 10852032.04 8808478.802 7555312.836 1664775.847 1304193.067 9240130.305 2959375.087 618766.1371 2223464.232 863143.2243 858044.8076 6524495.231 4565697.848 1199675.422 717697.7629 8024913.464 1190504.873 2720338.432 11370451.44 663244.1454 809164.464 377762.6913 177568.8627 281359.3189 366639.9851 616365.3196 913901.8568 490640.3511 855307.6725 664148.3115 827842.9324 928213.2538 673110.9628 629889.1301 302674.9012 357664.0418 578521.4739 498172.1515 385279.7627 263827.4899 304986.8657 310052.9591 196508.3994 784328.4573 651366.4798 467872.1686 1292076.091 631697.5164 922177.7682 292641.356 1155833.954 478304.5843 805920.9859 631963.6886 973799.1716 3-Hydroxysuberic acid 6588089.843 3045550.104 2437512.99 817131.0358 1225434.274 2133524.141 6044370.414 2460796.634 721443.4834 927932.9604 2934002.816 339023.1651 1020300.191 1344975.378 1094899.115 1161517.838 4112696.535 1571070.5 1555730.828 640778.2445 1818735.482 1456620.352 2800788.538 957224.5136 551613.8982 623182.4418 119458.2945 177776.6284 156730.8471 169252.8849 780102.9329 943753.1181 1484749.325 427680.8903 573164.4308 525124.3386 340693.8876 449516.2121 484909.5523 492304.8405 288814.6133 259944.7522 455281.7706 292071.2708 211196.4901 271765.1325 104304.0639 195834.9824 698186.7745 822121.0555 629743.6072 1159236.019 821753.8094 787470.2981 725064.5547 720363.6058 462756.8931 781672.0293 711097.4719 816892.8208 3-Hydroxytetradecanedioic acid 5881884.062 4898599.801 825495.0328 1979181.463 390518.3264 3941320.381 1472528.304 1306755.224 1436820.329 1478467.225 1578210.239 3647075.709 902294.8887 994409.531 3175369.731 2689760.623 473172.7405 401092.5063 443501.1881 4034038.784 1017941.684 204071.0702 450928.5354 2203200.315 35558098.48 33645052.76 7712319.65 6867716.619 6697202.923 13880609.46 543508.3052 3482112.93 232912.1813 1232239.307 3790885.046 3816661.952 642964.3983 297548.4818 456231.3623 1091372.674 361688.3721 374363.0235 5912982.921 1343819.736 1472896.557 1992289.944 3749212.233 1667901.114 1314760.451 1505452.141 1322074.066 2770075.7 3402845.648 1733399.028 2368676.979 1706324.587 2284108.086 8500018.801 719284.76 3245479.79 3-Hydroxytetradecanoyl carnitine 34090947.86 16313482.56 10290741.21 6304384.097 1380304.177 30534869.18 15623309.64 24925751.7 2736437.868 1936078.379 27154144.35 5733961.151 2033402.594 5620529.313 1566363.128 2164130.732 17772890.52 17749638.31 15108738 2050119.444 44679567.58 8723222.411 20579396.4 16936226.99 491223.2035 371131.3018 244993.595 212815.1239 273461.9535 297851.3444 789156.3591 519989.0491 1100908.12 1623694.915 7989868.208 312944.1969 702242.1918 2123388.924 792326.6867 383297.0833 1106571.059 1049724.179 326353.9321 372410.7184 224297.2381 313656.8446 316321.0262 193074.5436 740510.3784 750061.6371 822765.3207 413438.9041 1033927.92 1427028.541 756987.3414 766040.5609 262778.806 1139648.109 1232305.774 1197424.161 3-hydroxytridecanoic acid 31032958.73 32694973.39 15100578.46 1480403.582 387263.0204 12630080.15 3400735.167 5868595.001 1325161.45 1168454.792 7381158.294 5589796.138 383927.8855 1589718.229 373387.3499 935227.2845 2052026.7 8098097.18 2891277.157 380107.4961 12151786.61 1612677.13 5231452.681 9811048.552 398207.4007 383963.6278 374343.2337 327388.9368 635400.8379 336773.3141 354810.7159 347968.68 380882.6528 2080438.497 4357021.843 493236.7809 358216.8405 765257.5434 329990.7762 417766.0682 645524.5764 477034.2448 405771.2355 858719.3624 320443.0707 360225.0385 765016.4205 291425.1215 382556.5042 343001.1873 363992.3075 396750.1387 464406.0746 479293.7583 405611.4614 410431.3777 375361.6811 560057.4162 405430.6975 468501.7235 3-Mercaptohexyl butyrate 44475622.98 63226344.63 27663301.45 36522740.61 33283404.48 30540256.93 39136562.71 42500407.76 25255604.23 28279593.2 23761879.06 33716682.25 11662607.67 18978826.45 14422079.53 16305828.26 14065051.41 19905370.59 65943236.79 21648580.91 35380424.11 21379666.42 24753717.61 14582220.1 18489151.97 27437956.26 39210316.97 29698159.89 11460209.87 39804744.89 72332483.18 36911874.52 56834294.34 30512225.16 22577687.37 39879080.1 21771980.9 28616739.58 34620744.29 23432392.57 30737630.92 44838169.16 28306856.28 19592590.46 23712064.89 17514234.42 32752304.69 33071976.85 51976084.15 35367288.17 23429692.58 40179362.93 43404126.27 61938374.42 44321757.98 35873754.44 42437958.27 33755161.24 64149358.35 28267183.3 3-Methyladipic acid 20161440.34 32328406.58 11313394.9 6005523.631 6676521.601 8933530.874 14519907.07 7355779.368 4299719.976 3378581.687 8191855.659 3188578.9 8939853.668 9740401.029 14326410.22 13065037.08 12323894.62 6767728.919 4262366.4 7978281.659 7270909.289 4309040.527 5916742.714 5783816.738 8806230.658 6618524.752 7309040.627 2221207.014 261459.8467 12249228.22 5177536.454 13436082.95 6804465.588 3939653.886 5528169.766 9654852.495 3088692.989 3441152.714 4863052.574 3873824.176 2472596.507 2891309.197 6484610.636 2909813.362 1773201.737 2681672.857 4701459.181 2701990 13271434.71 7294754.893 7996699.734 17376767.09 10393728.17 9185963.859 4935949.051 7464978.477 4140155.054 7817149.72 7418577.356 7368260.621 3-Methylglutarylcarnitine 1366074.255 1687201.03 3913059.938 2567582.229 4413137.661 2267589.359 3581809.672 630736.6355 1048665.241 714461.868 874516.2747 190933.9781 758697.459 565580.1763 4959924.219 5541250.639 8211586.714 26965779.41 5843485.953 825011.5888 1349888.143 2429052.495 4467447.501 3692883.994 866333.4969 1025082.049 212514.7394 227155.9581 243379.3234 232081.1543 1144857.085 265086.3867 4676965.2 1763800.697 442666.6639 176330.5981 655959.2172 4068044.78 2474042.315 1400502.488 1077674.714 276219.0389 430883.6653 654539.6157 173411.2393 349189.2085 1275590.761 193574.9767 1189159.621 3936477.243 5009584.395 6388346.939 4706518.657 7178478.356 2328160.27 2028109.805 939501.7178 1182454.303 814851.336 537940.0595 3-Methylindole 19518072.63 25170937.22 26129180.23 22748358.19 25588383.85 18672900.41 19399973.78 12531519.27 24032532.24 19567658.58 14710858.97 27347354.9 13759770.45 9184041.097 26902659.52 24975658.31 12724592.02 15229641 25076286.66 30429773.55 18206886.42 11661401.43 19942324.26 11430770.97 52198144.87 44842660.86 21158078.54 13804460.64 12023157.36 28615317.58 19230288.81 29892026.75 20747702.19 34751996.91 24340467.74 21507462.75 28770197.21 20355723.56 15090020.83 22901744.03 13299440.23 9725841.633 73895250.09 32543531.36 30272217.78 38805276.53 58209059.11 23194980.82 40474871.53 32284906.08 29464358.68 44968966.68 46793109.66 46876026.57 25124439.01 24550595.96 14209407.82 23607581.29 20746274.69 33432298.01 3-Methylsulfolene 892756828.1 793351576.4 1159544429 670807589.1 1089632313 832398673.4 1447665153 1004670801 1453367435 1030318145 1111649039 927061802.7 1032447213 815100599 1479974442 1543047353 362225505.7 406210015.8 594171067.1 1335412048 476629317.7 269530638.3 433452381.7 519225388.9 920706861.6 868044574.6 731497737.5 462206999.7 298420154 727232875.4 784983554.4 1132601792 758220972.1 430984374 376588861.8 970580588.2 710381764.6 705913403.2 694461649.4 865537855.8 428605092.5 562538363 1192816045 601775061.7 633478457.6 932730327.8 992219859.3 537431331.3 1148053247 829689154.7 704034440.6 1170907431 1192112317 1488877112 937069748.7 1021795541 811281256.8 1074476618 932245844.3 820363525.7 3-oxo-C12-HSL 3418173.655 468850.4564 1091971.225 932716.0594 457176.8916 1223884.91 5302608.322 3416262.821 1954731.218 1584388.831 4172993.001 1294073.803 725573.2554 2782849.795 1169312.027 1384336.625 3318943.557 633203.8757 584102.7336 261868.0645 1995481.673 190113.6017 834894.5215 478202.1551 150197.5365 143653.9069 105591.8233 119880.3032 144358.1274 93774.93511 3458389.404 160169.5999 1940202.227 85968.54132 231015.5306 545596.9997 131555.8854 2359959.6 1083719.318 344740.4118 791236.7769 630516.2407 82022.41438 80888.53679 71131.6078 73984.43643 77981.13185 70245.51332 90311.24287 79482.92922 84957.28594 94922.22685 126627.2227 90695.3022 2361146.013 1305161.474 968127.2246 247947.0733 2262949.704 2215218.798 3-oxopalmitic acid 103380177.7 11855523.37 17788771.47 14890546.66 5113079.844 33191908.43 9315322.705 17186956.18 1483138.699 1861205.103 17348942.59 17829368.08 1468420.018 6533314.619 767491.7223 652630.0796 17103679.93 31655712.61 16235756.53 6146184.33 49176650.27 6792652.293 17934565.76 20474162.4 189449.6643 601323.1756 455818.3669 283092.39 654941.5144 372677.1378 2435758.832 731574.5482 1468733.906 1576990.786 6535580.334 1125543.975 1042202.578 5937556.796 2716598.336 3121672.29 5475552.244 1300169.856 600022.7845 1660342.107 645087.6858 1337123.099 315827.8003 416875.936 1656946.927 1644098.182 3394257.338 1529144.797 2853168.381 3045579.666 2777509.061 3148675.43 2053112.939 4833063.664 4102307.218 4652507.65 3-Oxotetradecanoic acid 801055656 186058479.1 235910553.2 129566960.2 18762142.98 450300241.4 232109858.7 221173510.3 19591154.54 17744379.65 265507943.3 130928077.1 8004528.34 51330592.58 6861654.318 6436282.975 119032687.1 202352289.4 80858216.95 25595758.88 358500804.1 47384683.09 169013772.1 191443154.7 1578340.979 1914115.225 1398327.764 1230223.394 2190697.167 1943155.735 15073900.24 2014171.859 12261256.73 30873462.61 77844063.76 2843082.131 4170936.368 27850527.06 15751569.19 9707154.636 25517021.33 10704598.75 1071000.184 8275240.524 2495042.389 3502553.815 2227495.158 859756.4589 6697722.763 7011482.026 8937698.471 2205944.674 14814535.59 17015955.56 16121890.71 9903154.169 7618956.92 26866671.8 17423043.78 21933638.81 3-Pyridin-3-yl-2-thiophen-2-ylprop-2-enenitrile 131751.0449 140318.0969 210976.334 636358.2716 422230.4453 140758.1472 150399.3971 359627.2303 1339493.394 138188.0512 144045.4465 152389.8948 149859.1483 156254.8546 165934.1215 191959.0764 148836.7263 1022194.155 1077604.51 227536.0362 182484.0397 293440.1565 434966.7942 132199.4727 199575.1247 201337.9488 146171.8348 160116.4277 160475.2609 549282.4374 122845.6847 319623.8807 493968.3805 146676.6295 152418.0001 385005.2959 537497.3103 136411.5555 425589.8915 1382500.841 422287.1188 111730.6571 449961.1254 156221.7001 126303.5163 154193.6823 155745.8775 113190.1888 147641.3719 456777.4323 638206.1989 155727.8745 258058.3008 165238.994 205939.6002 181899.0972 500846.527 151657.0991 286569.5711 514581.4602 3-Tert-Butyladipic acid 98169715.64 43501091.91 27743796.69 15308350.6 15010468.38 32189808.65 32846836.88 21774178.04 17931090.85 11016391.03 32229660.56 17439450.83 10801041.35 13581880.6 15836032.18 12727578.59 28091980.2 34023411.08 18993778.06 43490808.97 80149262.52 23289929.21 45347284.2 18385843.52 17325367.76 13017745.95 14509160.36 5566612.228 6145552.932 19190694.88 7677140.486 12518008.49 7897307.929 11681337.34 11801832.66 11986083.43 9198877.796 7412720.786 7371684.743 11706913.49 5747080.21 5879018.886 19111729.02 14753815.04 9839669.381 14493001.43 20316978.32 6426934.325 8685328.101 8150466.524 10696260.03 12142825.9 12770533.01 11071270.45 9059370.132 8659130.784 7994214.118 11009758.38 7627655.611 32257812.72 4-(Trimethylammonio)butanoate 46035784.25 111947377.2 46612982.65 64797068.45 101736749.7 53816362.6 88070177.51 42852485.81 67623293.44 55355900.43 44456080.85 41022356.32 30131433.19 54394553.87 34612777.57 42598458.05 18904231.58 33741370.86 29903035.85 21977890.67 28442710.19 23690803.64 25502466.96 32868320.77 97445321.84 64360306.7 26641201.19 16819615.63 14482613.83 60806713.42 39385284.77 75899735.8 72810247 39835594.7 30459852.24 44045522.09 66804930.61 64549432.38 44429280.4 81529730.67 47829003.9 41052983.51 73250965.3 55233425.43 43394686.78 57926504.82 53350631.72 28752525.96 85629445.85 93847670.96 126248222.4 120604860.4 138357818.1 115695915.5 73876328.17 43873258.7 67984549 36122352.98 64523225.95 57599646.59 4-Aminobenzoic acid 16058972.23 38193239.28 24861375.74 39506669.44 54852134.31 40615257.98 35762472.39 23733719.91 31299303.23 39507697.32 16281651.17 23105059.05 59745059.26 106263923.9 54827048.14 62145853.33 31851504.03 11585224.52 10376428 97058845.02 22217497.05 13897861.76 13871090.56 61557594.44 32097967.52 23794376.77 27653879.25 12827527.95 10401000.15 36653664.59 15005515.07 32688793.43 3672255.548 7252405.993 11617934.88 22568166.97 49695970.51 11004671.1 18672692.5 37158194.32 16713562.06 20510792.57 23630933.18 56837529.81 37245076.44 35175012.71 23446644.66 28591673.02 35816056.37 41629825.93 47829334.06 39908087.21 48189517.49 28408145.48 10439652.55 5994640.34 31291061.23 19253990.57 13288787.82 41612210.89 4-Guanidinobutanoic acid 9446002.321 57028312.34 12257605.84 7785767.451 38151664.82 10685568.09 9507409.342 3825987.4 10038052.28 9916919.658 5494479.095 9156482.588 20493683.27 10414035.74 23877409.31 25647887.11 7812661.093 7090469.211 7893572.571 13077570.55 6723346.267 5313352.887 6332312.522 6649705.715 24896670.35 15558275.97 29091976.51 9849147.398 9377877.883 31787376.17 4448022.11 31350410.05 8242361.733 8649502.663 9255348.354 15547651.27 20206614.21 8003212.928 11110040.67 20066932.86 7891852.381 6827885.775 31280802.53 20947429.63 13782099.97 22088193.12 19506906.78 16284680.93 50311325.4 47380043.86 16985577.79 36736200.91 46554138.75 62742743.4 15072677 4640462.792 20979075.93 27566571.48 12127811.52 27730485.13 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide 1187286.052 2246770.408 7542552.904 1126885.853 12126791.19 4560056.792 417855.1535 196879.7633 800812.599 579860.3482 407085.8225 1113670.858 3975728.838 5016228.776 4554789.149 4849917.823 851521.6458 411367.5867 639450.8164 2107405.782 147582.1012 148959.3514 210665.2905 578955.555 1252322.745 945172.5769 829052.367 214355.3143 515213.4027 703589.8506 481019.4763 708273.4035 750098.0608 618336.1778 521341.4 301887.1809 3421849.67 1733020.252 1612588.853 4050259.778 903467.5911 1118601.152 5017610.916 3864750.546 1723482.908 2080430.041 3103029.828 2048494.154 3571095.632 6291559.553 7514125.527 15187855.1 5968609.85 5710289.805 510052.4561 382407.0175 948309.6447 2104473.383 527368.5985 3520596.458 4-Hydroxybenzenesulfonic acid 260168002.8 303311219 334296983.7 456702368.4 247425756.4 690951357.7 386717613.5 263521420.5 567023906.2 593194471.3 401423202.2 219750479.9 227845825.9 381098431.6 153767310.1 89656400.46 202511781.5 66111447.11 758943699.9 357372503.5 214184589.2 302752250.3 420548804 71393542.49 123960305.7 193943407.2 125035515.9 17878251.03 25791724.27 581261365 235003216.6 80783079.99 213691053.1 159525735.5 100882676.5 227913887.4 206373497.2 617795832.6 163061356.2 74947881.22 143448698.2 51766572.72 106767896.6 124325547.8 82910177.89 148475146.8 147608316.8 21320985.78 432846400.4 291691993.3 446351629.1 478047771.1 361542424.3 303184047.9 132693396.5 50291376.98 107360148.1 196342959.5 70017360.98 315899227.9 4-Hydroxycinnamic acid 1911200.056 5636369.502 6112686.934 2020270.651 8915415.177 4463263.937 281728.123 275518.304 1266522.697 1022603.321 475265.3135 1555325.437 4496528.877 4375816.579 2909922.533 3847671.071 866238.1502 424750.4916 1530623.54 3794325.734 676521.3493 517111.3256 1016936.608 1193126.24 1748933.377 953379.1901 727469.9157 295688.3516 303689.0935 1462249.999 619055.3733 1394127.11 340957.6631 771222.0001 821969.9657 828642.5934 3779162.577 1850818.292 1444197.2 4067487.643 1284014.03 1810166.381 4720005.443 4901748.122 2043219.146 2956158.362 5288027.935 1967604.278 5671747.089 7286285.453 8906895.579 13669536.23 6197534.492 8590728.09 665107.6907 621970.2968 899799.599 2072656.546 815332.5279 2748683.185 4-Hydroxynonenal 5291743.907 1476919.105 2953839.406 661027.3358 2298742.718 1530778.549 1670675.562 1556342.231 981673.0082 749416.8833 2130612.259 475601.3706 1404826.451 2342517.039 1466957.873 1423900.128 5266864.116 1389409.155 1682752.75 614626.6591 1464034.487 1388134.54 1578426.347 553063.1975 326231.6356 286051.8939 183346.9969 140843.9565 297223.079 259321.4162 516440.6506 449698.8405 1081794.693 343145.0122 271529.83 931457.1321 698391.7734 803516.6165 963626.1279 525244.9356 296988.5321 492229.8896 371898.1565 207642.888 127531.387 172060.2705 387886.7495 71252.72318 731057.5921 1125910.987 1390867.756 2012724.789 885782.0061 1083614.717 625023.186 999807.1194 471997.0567 676286.6582 676777.3752 2166737.074 4-Indolecarbaldehyde 10776072.85 26231944.45 13373938.4 13261696.53 12787840.61 10792363.07 3950566.044 3780598.366 5873355.87 4884075.31 4322772.073 20528461.75 4774042.319 5362046.034 7830093.141 8737140.082 9498504.8 18240148.33 19371579.72 29717073.97 17352803.49 19943239.81 22037097.77 13870507.63 9084453.345 8892580.233 5356967.744 3066756.055 3408332.529 7619812.142 3662238.222 6647604.432 4935217.041 6392149.657 5585683.627 2878440.756 8917507.38 9020462.857 7689327.912 8532103.582 5169988.555 4395011.471 27019340.82 31197300.52 10466868.34 13686188.01 24743079.85 8546633.53 32510931.47 30691505.41 32736745.15 54074766.41 33712792.34 36490975.59 4913787.82 6409017.255 2051412.689 7980468.055 3726782.673 8783034.803 4-methoxy-3-(sulfooxy)benzoic acid 33724914.22 37477601.21 20235095.92 11005813.48 43087302.87 26110605.5 4795930.096 8643021.613 13256870.07 11443518.56 9319997.992 9006089.099 12968477.37 22742156.48 19233332.59 20412157.8 7364127.841 5507628.19 23936327.38 19774710.18 6017604.233 7972725.921 11177330.5 10876822.35 15980780.42 14915122.74 7080717.014 1788443.624 701147.2717 16635971.13 835668.3415 8391724.317 1380723.873 2645663.099 2220527.029 6521683.543 3690210.934 3684523.57 3638187.713 5918205.001 1184235.107 517444.6228 32091540.71 9207089.772 4916306.288 8446915.316 15319707.82 3551839.234 30680537.25 42007521.37 50265503.82 98782157.88 45324973.16 55022765.96 5576291.333 5306550.393 6917159.312 28313039.64 3274490.121 10006507.62 4-Methylene-2-oxoglutarate 240377.7222 249750.7408 318636.3739 176969.0052 261345.7343 233799.1036 265250.063 190547.0005 231138.8595 203778.654 230132.5505 221800.4738 357971.5857 269622.4637 278628.5262 255870.6603 497166.616 332607.2507 358599.3042 307548.3927 372591.2768 252821.8362 446386.8632 361895.0304 358767.5125 269099.5717 216528.7729 227765.964 320592.3117 214348.3471 217941.7419 201597.1394 263205.931 233913.6629 259933.2238 239936.9747 281479.0756 389239.6216 261607.8639 363062.0041 226002.8109 221791.6487 296306.8086 308771.7635 229730.7344 283214.8561 270074.9075 181692.8669 239069.1547 220852.1848 254429.9575 293776.2728 272151.5907 265064.8354 253645.1464 260576.967 209572.8175 228069.191 244797.3431 260229.0713 4'-N-desmethylolanzapine 15973453.2 14333271.33 17019252.62 11612744.32 24414937.92 18516478.54 26330523.71 11289258.09 18573800.21 21405619.98 22770033.71 17009211.02 20981749.51 15231008.34 16027046.99 19495476.74 21171063.82 26891554.25 19783999.98 20075943.91 20037603.98 13288377.24 18027299.6 16515332.87 34617069.12 17425731.04 9879492.82 6168976.474 7242759.025 15858152.46 15392365.62 16808955.84 24936391.29 26868430.38 22184579.44 22865298.86 586669.3156 22204787.89 10343222.77 27117261.58 11828729.92 11673677.58 24001567.44 22888191.8 11110089.16 19791610.62 20197383.69 7084280.258 17740570.09 13569796.15 23063502.58 20748696.97 17972770.27 17383085.76 26827454.48 24679085.94 19813269.45 16220639.52 15375611.16 22841048.91 4-Nitroaniline 13131617.56 20142184.97 5092585.415 1584708.276 7953818.293 3687283.903 5155796.518 11865273.31 5209830.557 6348856.184 9899133.455 3470348.707 2519206.099 7320256.947 1792926.859 3190819.932 3943679.468 3372588.818 8242121.379 4999005.597 5889396.424 3120623.61 8895955.095 4283068.364 3776972.113 3601907.472 2711641.452 1457866.508 2312376.209 3402439.215 1815909.853 2053221.521 2219505.838 2177940.72 1657820.776 2796637.527 14813994.16 13743780.31 12482284.7 20340756.48 8721101.736 8845980.335 11438407.2 5618006.386 4294884.115 8853673.043 17850077.98 5032793.614 4114531.611 1458004.741 4225385.223 2749816.157 3189001.432 3308853.646 2641304.469 2312577.839 3018591.098 3529541.796 2715167.177 6929680.485 5-Hydroxy-2-furoic acid 124278470.5 96156634.21 51172781.01 34393642 62833886.65 68231120.47 11125372.53 48764410.05 19586759.81 15977094.57 63414039.55 20356503.48 42661990.63 40402671.46 40564120.85 46327025.95 38451728.75 47663551.66 44222991.29 40941552.69 48541670.6 41393550.76 48776109.94 22041970.26 11992332.38 6905178.743 5178056.608 2076342.735 763563.1587 9779389.73 8293450.913 18620627.77 25556424.79 15608479.46 14876726.45 10762858.31 35713231.88 39926192.86 33947146.46 32977054.13 30038771.77 17713637.34 35168189.03 27663216.46 19032983.1 24472137.81 24608675.95 7785772.9 58189505.53 69006471.23 47294547.82 74937587.59 61072982.36 97139730.26 22921204.41 24012489.84 19109476.37 51992063.34 26989743.6 44808283.71 5-Hydroxyindolepyruvate 577206.1977 1504027.598 822779.4518 1845804.571 933315.4588 823275.125 108455.5117 93373.70895 142109.2792 98864.71194 127620.2689 1118974.772 3691997.018 1657018.836 3620587.596 4026242.591 1352394.007 1628691.278 14684535.75 10629767.45 3338128.775 2960799.358 5221598.551 2968231.511 2978596.137 3113822.165 3517500.059 1085305.588 793944.3514 2775825.326 555059.6238 574653.1892 522404.0405 1455191.039 238807.1018 708094.9543 948948.9483 339711.5899 129816.6587 359140.1475 68336.82436 72540.90434 5277838.879 1982547.835 738050.1261 1097650.184 1585991.013 552181.0468 3244490.566 6846549.658 3956805.59 6842437.043 9145508.241 12129235.74 277473.9933 794673.4329 625845.9116 4228911.356 1195379.557 4063371 5-Hydroxy-L-tryptophan 15601833.71 20710857.52 9349939.374 5742310.626 12256225.86 13011706.98 6272177.641 5711757.022 10435601.38 10376288.49 8729670.655 14920848.95 2652478.162 4624857.081 3223663.728 3259630.362 5943784.231 7185483.443 10777591.58 6517175.995 8134563.015 5949467.973 8743347.087 2791180.708 10984911.07 10069366.63 4709454.376 1886839.726 5474799.087 4421408.533 1386903.667 7737549.839 3032730.961 6825053.994 14933104.86 2335822.427 9498332.566 9931146.219 9454067.084 11116573.26 453833.9581 6647890.165 17653585.69 17837416.45 9831733.777 19030622.93 20053649.23 8319302.962 9757675.078 9785951.164 13239003.14 15625448.36 12229902.09 10910775.66 5210521.27 4573333.651 1314507.149 3871775.26 1514992.724 5547683.138 5-Methylcytosine 5233328.451 3698614.576 6407063.082 4444182.491 3867801.222 6535579.584 6006215.965 4123954.558 6751671.627 3392104.647 5260690.8 3789128.901 8118164.705 3450036.572 7181680.798 7060524.265 5405206.102 6923955.305 5082405.018 10980825.95 9821836.843 6066396.368 5785862.06 4444290.629 6178465.23 5142861.621 3715320.939 2477728.753 4016215.312 4269443.148 2823480.649 4948735.395 4085697.657 1050991.437 2393338.443 2787113.117 3249257.162 5686242.171 4624059.922 3530961.235 5063366.205 2716839.797 5861511.921 3084279.851 3925705.948 5448887.905 3932435.481 2588512.291 3882860.166 4533111.459 4465247.033 5780428.927 5544670.217 7698106.005 6195016.51 4872818.335 2906610.752 5673169.834 3254788.187 6763229.971 5-Sulfosalicylic acid 3687297.14 1657282.328 3419385.962 1038967.619 2282819.95 5758678.623 4348683.192 2970118.589 3984590.723 1390981.515 3269445.951 1414018.52 4406064.18 3087471.461 3862303.016 3687677.74 2831292.78 1580830.723 1589336.695 4208792.501 1548557.56 1651486.99 1648881.021 1593356.078 1275480.544 1589104.638 1386207.006 243754.9389 259506.4191 2232809.609 1994323.244 4524961.932 3069912.37 1389755.054 2431725.267 2081074.254 4457495.234 4495067.324 2865460.786 8734332.13 2504656.307 3465459.821 4087848.502 3269117.675 2291389.386 3377603.32 2970276.812 1565641.925 2493847.663 12016943.27 7366326.498 5359341.994 4356653.607 8165473.498 2791015.544 2254666.407 2955862.644 5147102.634 3537353.611 5301012.023 6-Hydroxyindoleacetic acid 51225256.09 29030963.06 14789234.61 14302786.88 14399087.37 17234689.29 4027605.206 15760951.78 10684482.04 8450513.663 20490374.65 4713323.203 8130596.533 23346660.2 10612497.47 11954194.4 10879972.45 5955719.91 21396489.94 10685964.42 9362539.918 12057510.83 17405566.34 9472460.391 2834881.528 2990659.269 1881516.211 770477.9691 1720700.332 5336622.855 1051654.554 2719878.618 2987899.73 2044196.78 2299759.155 2034471.321 3320421.869 3717532.058 3718321.079 3521670.371 1154421.106 1881128.873 4473092.708 4235506.15 2332211.149 3830635.385 6323598.456 1333867.062 20629233.65 28813407.95 19079923.52 60307185.14 26009279.11 28255963.25 4289294.66 7756258.373 2724197.373 14400110.81 2914597.519 11593379.51 6-Hydroxypentadecanedioic acid 4234712.857 1592446.399 173669.8272 665597.2307 767479.2842 1431741.102 309615.2133 90827.85466 172544.7888 135457.1727 62644.68483 208363.7228 395016.3236 383885.7625 70674.2318 76071.81091 652653.5438 378206.3527 4902248.881 236016.3987 2299480.62 553424.5297 1358409.495 907384.9996 88325.85831 129114.7323 89828.06471 126453.5825 147556.12 201183.1686 204127.9748 81052.13057 160045.1204 104404.4716 139054.9591 72025.82933 149964.505 919656.8863 140685.8189 79425.39772 69838.43056 146711.1849 67355.71452 101697.1668 52542.84379 152107.895 198127.7556 42221.01002 1252548.848 1243768.568 546671.6045 2420455.047 610004.6907 1301166.965 280562.6698 608285.6631 188632.7143 400438.3185 215582.5964 666574.3422 6-Methoxyquinoline 7364926.474 30131067.52 87553430.84 19331135.51 5750351.9 9782315.803 5036303.801 4551794.494 7951433.844 3622717.645 5724946.181 10833459.75 9382002.901 5785363.533 6428085.563 6209629.746 370567553 4830755.771 24516499.3 16389072.66 44562769.74 4553230.878 15021212.12 5718680.994 13424789.15 9470960.787 192952281.4 108671646.7 4025228.73 241300605.1 4335281.129 6698927.585 29788658.71 76458689.88 93840157.4 5725024.731 543158061.8 364441879.2 171974875.9 295559091.9 226910618.7 67669961.8 411812506.1 450069066.8 345620186.4 402598251.5 618741384.8 102926901.5 617478112.4 170020650.5 48510705.63 123911409.1 167579172 280750982.2 239586624.8 127610802 6485190.051 8164492.484 175145399 16110177.87 6-Oxo-pipecolinic acid 41744584.59 16989593.77 10405002.19 5602543.709 3346452.108 14243152.63 17842343.78 18516583.3 2205103.353 1250635.39 22682245.35 3779992.752 2601739.102 7923431.16 2220217.418 2352838.774 17055445.68 16967760.23 5807950.715 587152.3465 15426182.89 11184141.45 17675797.73 3895141.175 4121847.179 3573762.212 4291424.052 4676979.889 2493736.68 3422397.639 4414734.847 2679508.713 5387828.604 3152539.393 8119540.007 1175334.972 3959520.004 2318972.451 1511009.753 3932188.928 3299295.859 1011145.966 3501085.901 3379797.937 3195905.319 3273233.322 3652379.513 3087094.965 1354155.73 2013400.977 1385589.159 4284870.962 2478487.665 1977953.346 3192798.027 1520014.413 1440091.003 1401812.102 3390404.244 2886705.16 7-Mercaptoheptanoylthreonine 331359.9333 749553.1227 1120349.283 456690.855 7089085.277 1744016.238 2303309.699 396693.0709 988651.3546 1138284.428 963530.9076 691516.6957 1858851.561 525710.8284 2231514.292 3144388.621 994825.63 330315.6846 528828.5184 985792.8131 676693.8601 462288.9774 273765.0585 828310.5036 2101483.412 873149.178 331165.9667 282364.3208 343620.1422 260106.6532 3411190.051 7053835.054 4130434.86 1254231.894 1336665.198 4522706.722 3400241.062 3258196.566 2797317.864 6269989.395 864727.7387 4623656.431 1272407.038 1097574.787 523937.5122 1224579.049 578548.6922 403326.5615 1272338.314 463595.8782 1210040.897 893363.153 322334.7624 515128.6491 2208622.755 2497681.769 1197762.484 619873.8012 1159014.65 347862.7199 8-hydroxy-deoxyguanosine 369635.4915 366009.7085 421890.6231 351427.3871 372710.0565 358825.3807 369113.9033 365606.7957 383047.5702 359336.8921 393505.1845 350648.7077 354258.2208 350204.6462 372206.8007 365347.6091 956017.4951 580552.6674 547021.1395 368338.3858 978065.8666 358858.9032 345453.7051 580995.7705 934956.4081 699034.472 18046087.99 10785259.52 1193686.096 40491981.1 3032522.009 759744.1546 7305390.544 14578495.87 20450559.71 1060494.806 2202978.921 3957202.228 1289380.968 2938600.499 8311446.373 1926508.684 72805148.82 30669351.26 58821068.99 59507504.03 101306434.7 15009382.56 8933770.689 3792178.659 350087.8864 582488.6318 9057409.868 11543996.03 9336979.282 19060926.22 2169962.459 2423197.551 11054898.53 2825510.441 8-Hydroxyoctanoate 11025625.13 10535553.82 5206362.981 4566672.018 2666844.521 4921170.032 7568008.225 3729678.711 3851687.033 3660639.08 3729473.512 6424085.232 1688650.746 2023113.407 1934440.157 1795316.998 3494602.457 3232520.048 3541631.749 3612119.413 3543910.321 2113209.093 3002920.348 2401508.628 4480989.476 3089969.268 2758457.704 1138335.07 1995550.434 3125607.926 1790572.495 2639122.793 1408666.487 2147269.186 2580692.345 2322384.298 1509930.824 2694909.944 1403292.351 1550656.071 1230477.855 1102692.72 2253832.54 2357978.949 1612480.433 2194322.919 3131679.521 1295097.308 2721037.694 2440881.981 2546189.418 1978131.279 3405634.886 4116921.487 3133508.428 2995341.27 2180173.048 3727313.082 3196609.574 5544470.83 9-Decenoylcarnitine 885049.5333 1767331.371 2196959.236 282927.4326 3610744.475 1261762.821 2743547.668 907739.3697 611683.2916 466157.9059 661128.162 150841.6414 946465.1511 899318.9792 1203445.001 1161524.162 1123232.877 394245.5999 853665.0534 732605.4169 818145.7749 980387.9312 1066026.841 325465.6856 377670.8074 369826.0403 417523.2247 282712.9692 768085.025 397158.8449 625741.4268 673645.5048 428472.4315 698863.0088 158566.3431 1075490.796 699123.6996 902863.5611 814807.2848 1531776.331 1118804.499 1475425.217 401212.1366 472820.3265 494490.7208 481239.8053 609602.2206 244311.5259 1892895.468 2255213.66 1483758.902 4191376.55 1437030.376 2127354.833 1041294.651 722192.943 1222298.59 1126872.576 583935.4516 1006978.242 Acetaminophen 136139145.6 106216884.1 126892969.5 63024629.24 73669684.13 91359027.74 94169139.91 75300032.77 117139673.7 92384461.63 72320124.26 73778950.33 88914118.41 56737163.17 96569490.82 105704418.7 59691958.19 60114014.96 93918925.97 78319623.33 85946552.92 61074163.4 86705399.78 86687904.41 67562557.38 48255265.5 58329818.91 40007535.08 25959072.74 81066471.52 28609830.31 42810956.69 31156134.88 41967207.13 31059857.93 40978059.44 42746824.28 38219588.53 29358243.41 38577332.37 23618363.03 22387639.38 102748550.7 76383306.01 66142549.37 90563344.54 93951163.38 49527170.51 86373962.53 74734654.19 71849169.21 105038142.5 100203297 104461931.5 57879477.68 44051000.9 53926782.05 68619519 55654923.14 48400446.89 Acetophenone 10600215.47 3888252.931 11108181.15 5477155.162 8602565.818 6524765.27 10529363.58 11180677.71 11133126.68 10978590.8 13739471.82 7191201.296 8469268.884 4049473.01 18119464.99 16722631.57 4820378.821 5622170.403 6453251.258 7744511.59 6126574.288 4312138.812 5896741.209 4845125.556 17589226.43 13591964.14 4268364.916 2083914.264 4418169.291 8015827.334 4624946.156 8499171.423 4932736.617 4839593.293 3932544.196 6461957.511 7901641.606 7902056.69 4682471.07 6220324.05 3833103.039 2667243.737 9951076.245 5851460.288 4870270.878 7468525.621 8984164.108 2659974.997 21710086.16 9958458.324 5982607.688 14206835.37 11620600.2 14205989.25 5348532.428 6940210.095 6638524.608 8288131.515 6750984.332 7326959.525 Adenosine monophosphate 3478919.639 7846472.374 3191331.1 2707831.425 7708496.251 4338224.3 2710398.025 4542612.781 3324529.737 7038118.963 3021019.163 2183513.919 10403325.52 11102688.81 6528930.246 6653772.832 152924792.2 4504001.386 7157537.277 3234112.495 2677105.854 4191320.648 6578846.455 1865122.104 658290.5974 748730.1559 1446030.791 625822.6956 552643.2282 1630209.63 2665427.009 2961310.883 5375060.403 2063712.786 3028857.631 2319560.61 293692108.5 302226986 359939441.4 190980414 109253552.6 133801334.4 1463450.856 16207252.15 3739245.035 6972271.848 1369933.459 10990526.14 105990340.5 3791389.714 6769212.99 3304442 3339739.264 3703230.097 50182943.7 29646887.8 4904893.519 2573848.522 23673970.66 5510405.686 Adipic acid 731993.8684 2005328.019 4891720.917 3353723.573 6981764.072 3249870.6 2878815.536 2068370.046 1060195.971 3469584.078 2178871.029 3288424.639 7788116.577 7528566.816 7810042.876 5798690.681 1350827.639 715238.3241 4760970.907 30051595.25 2327632.411 3597368.506 3457444.168 272388.9785 296620.9741 4341657.069 5349975.705 4358126.12 3784486.957 627455.5667 1098170.409 1586244.439 3566686.833 2615545.864 3186321.507 638965.5496 1778206.437 3730730.884 1697321.865 4107381.578 3910299.887 583173.4575 3486054.233 3197691.099 935623.5842 1545363.174 3444016.178 2881439.486 23705804.64 16423812.35 6525615.833 17083791.24 12202491.2 18938849.56 10771387.17 31651678.46 15338971.56 10924740.78 22298827.77 13185566.9 Alantolactone 10229813.63 1966093.085 3029452.543 574042.8017 1761076.732 2066876.759 27456149.39 10493186.5 1223467.989 962178.1875 13105219.63 565896.9282 295196.5345 459840.5296 466008.1792 468544.0569 7524313.83 319158.0468 337336.9622 282702.6261 3861049.766 258223.3399 1286273.098 889583.4117 481116.7913 2282321.371 243643.6149 259919.101 266713.6484 302020.1606 892539.0028 263355.1335 2025392.135 253182.9664 328587.5737 892960.9168 412963.5502 864214.6885 2852178.501 631466.2742 1316092.074 1102501.453 263252.4847 311840.7474 227925.6299 273475.6676 288746.1129 202663.5019 285708.9074 252350.0428 342935.8226 671870.5376 251164.2619 304044.805 1230960.16 1413573.576 997972.2221 709199.4737 1313045.117 2079356.751 Alanylglutamine 18656682.26 20999102.83 15868954.5 2181253.318 12033138.99 11060149.05 7285062.514 3470116.074 5082605.323 2540339.842 7065170.919 4686477.15 9490211.24 4200148.463 13846368.5 12708690.59 7708125.012 7745992.663 9030762.67 16395523.23 4832517.477 4429106.523 7055752.063 7752444.508 8788119.524 7998467.412 7966152.885 926434.8369 1296078.077 2768995.83 2459276.93 12608463.64 4834918.505 1151925.043 1291324.774 12148820.81 6311342.776 5891357.268 4497047.11 16857677.81 2923075.45 963269.894 10370551.27 5602777.818 1437559.431 3726213.638 9013008.127 11421167.31 22729424.83 24110944.43 11593368.39 48027275.48 27536170.14 28519863.04 4139868.674 4766548.415 6913107.454 15507693.94 6363844.78 62232811.9 Allantoin 107713075.6 74296153.99 74333024.64 63866930.42 107795993.2 68288496.9 27822834.92 53967914.06 48790011.49 45036503.87 48692791.2 38206056.62 88352335.93 126616022 89858662.03 100726215 85432769.17 63546178.12 167152168.6 45472015.35 91127155.05 124420163.7 113843670.8 60877358.3 28661225.18 23056760.34 40079724.79 15568903.56 12510262.68 43187085.8 27036737.05 33275284.13 35277880.4 25880644.22 27443951.54 29358780.71 69093263.93 84333591.33 66526318.49 70471589.68 47704236.72 46780158.74 48880158.52 59033286.38 41652630.37 38417924.44 35750272.82 35782334.01 84263031.42 99086154.24 113363693.2 140965005.8 70024465.48 85654245.96 31332653.45 35498208.44 46110652.38 61277880.39 32091275.56 65449566.16 Amidosulfonic acid 28253092.98 32802884.07 16090819.82 11194741.16 17166159.86 15052950.4 5268335.409 10479728.82 2823625.548 2667491.521 12204519.08 5147699.05 10381509.42 7598982.618 10185661.47 9577299.61 7720902.242 10151120.04 9553940.731 8691036.128 10703934.88 6324606.817 7021897.618 13863193.93 4832255.808 2752776.674 2567782.925 949010.794 425363.5991 3207148.815 2386633.339 4906490.108 2716152.955 3270770.873 4133113.665 2739390.784 7357493.58 9751151.481 8207202.159 9452367.402 7240856.601 4337850.657 12908294.59 10433408.51 6741449.567 7385803.476 8986156.229 5972954.306 18625741.81 25053048.46 10379953.77 29374416.01 22107857.26 28219905.44 6195779.143 4762486.426 5265675.161 13669472.7 6197529.25 13464671.08 Aminoadipic acid 31258487.98 31248439.33 25714275.34 7272890.244 21532334.19 19275357.08 23727816.1 25470965.23 9622906.255 8102612.358 32001122.41 4368292.039 15558190.28 21665879.25 19561827.32 20172620.11 40426224.94 20087832.97 31223808.68 9212270.615 35232946.9 23365429.02 25368953.89 7411549.145 3843512.286 8279044.66 3529237.374 7137532.111 1567217.705 6148462.483 7446994.065 9608719.065 10673810.86 4512755.546 8290522.258 8776209.938 6992846.027 9829374.559 8169110.077 9091722.2 5892445.205 3626854.708 5543246.757 4821928.16 2977634.615 6771119.919 6065084.126 2899549.559 11088390.05 14559090.07 12082906.29 25883388.12 17962974.41 17329473.61 9325697.019 7083268.075 7592698.267 9883753.467 9551551.618 13010922.23 Apronal 730407.1069 467302.5997 2963967.597 435803.2976 3138029.332 1412141.025 1565051.116 494059.9492 1036035.4 775746.6356 607487.422 428016.2129 3999742.134 6135608.842 3869570.561 4150697.497 6061304.1 4684631.939 5857613.089 2758410.249 5246473.169 1428917.749 2769256.16 1126998.573 594063.0533 346301.0521 886775.8339 1020714.977 1403288.1 989271.1607 1183899.012 1503648.337 701102.7139 612669.9713 425409.6643 1574338.135 3599116.975 1886553.486 2198412.067 3767838.979 895939.1459 1676578.313 655012.999 1159199.284 770202.1796 1306240.49 587980.5264 259225.1129 1489067.135 2435432.686 2500223.163 3193222.108 2825769.387 3034716.65 1694974.194 1160367.865 1956486.583 1982974.778 572537.0998 2770327.821 Arabinosylhypoxanthine 740024.9124 723670.2674 9415790.618 685672.5324 750451.5768 746397.2569 765490.8795 700756.8468 745726.4802 707703.5301 747451.679 695250.6828 2816859.767 843584.0597 28226981.9 43829272.67 34559811.96 869422.1199 37288889.61 42408250.91 750466.0459 11210434.04 8956691.997 757448.9521 9914288.728 10259211.32 102312937.7 67641816.79 4113602.601 144108592.3 41456800.7 16000319.48 73044255.76 60107975.98 106939281 4287578.163 61253555.98 153233026.6 70207889.71 108598338.2 138786735.6 54553563.55 424260904.8 335183224.7 431708419.6 504651845 628620997.2 146958454.8 83378755.98 34861020.67 721552.6879 7383605.185 64545884.06 41415839.15 252955902.3 349663495.8 53205120.11 26649414.42 275748484.4 49890403.96 Aspartyl-L-proline 2572112.16 1318420.205 13137809.62 582247.229 3359522.746 2015352.488 335358.3999 313549.4763 281078.3131 731203.6889 325794.3815 1019815.772 12766538.59 9428606.182 24450952.09 21727003.16 5650301.516 3187556.488 9280840.941 5148876.284 3037984.827 11423074.89 8869498.891 751343.2251 6464255.401 4285735.324 5182777.969 1327499.771 949220.5915 3432174.639 1590890.255 5385661.47 4259151.575 2078996.021 800387.2965 3263194.226 4321414.711 1492381.8 3034191.648 3391167.66 2577309.544 2396492.894 6901682.574 3189626.543 4102847.088 5075878.219 6288116.407 3961202.934 5383697.063 9024155.984 2285006.56 17368191.12 5074975.01 4883977.283 4482554.855 3103810.106 2535258.12 1895213.309 2963329.891 4094332.207 Aspartylphenylalanine 320885.3501 7043147.529 2478832.265 234832.7497 2801113.401 1268215.131 524924.4476 187956.617 557133.1972 595081.5702 314559.6317 426532.711 2744212.731 3757120.095 4613002.122 4413434.474 1412850.723 579002.7813 1831333.058 7699210.992 481014.7836 927396.4484 1163103.623 1588741.838 788839.9432 960595.813 432600.8519 268264.0544 304244.0155 577006.9481 431105.3622 812966.3463 598903.5709 263345.2688 559613.3091 744144.3863 843480.5799 759591.1499 581601.8937 603156.3421 212951.6762 184823.3558 1906870.304 2015202.401 546295.1159 885075.0671 1227729.725 360830.0216 3785239.592 3316164.66 1325403.232 7948952.04 5186066.333 3130745.848 296834.7058 270922.2514 448098.0402 1094020.487 235688.7417 8353419.855 Asymmetric dimethylarginine 11082817.19 6857050.739 15281519.79 14420753.81 28750700.09 17619663.92 10953606.32 7820533.17 19838151.03 16899816.76 11614229.69 13343850.65 30033956.32 31999227.11 27320622.96 27508435.83 19984304.72 27478443.34 14897350.12 19206163.96 25563078.77 15766058.35 28361432.16 23402265.39 10043856.07 7123529.144 6558915.127 5030322.805 5389427.618 9237040.137 8575915.917 9356099.528 9576954.163 9570832.438 9067076.961 13681468.9 15326529.39 14588433.02 11019223.97 17838282.25 7598803.447 6899670.524 13386781.49 21668935.49 8555136.932 14762949.4 12195501.1 3280399.131 11569743.73 16401017.1 25749118.92 16344928.96 16447070.82 18686441.16 9578107.786 10852699.8 8771108.046 10249677.77 9909106.566 12821510.76 Avocadene 1-acetate 15293461.65 5013587.989 6079585.341 1193402.303 338810.466 5308513.978 2385308.069 1706318.454 183738.0965 268941.5032 2237086.427 2184245.339 216432.515 265822.3164 675102.9528 724672.6417 1077619.554 849911.2528 276885.9037 636349.3736 3803945.624 302342.5912 654941.2953 2440633.144 1041841.351 1304599.098 484511.7233 193522.925 551047.6449 316066.1708 510954.7044 311066.9813 797927.8395 505253.2363 1001228.812 1085949.225 317591.5263 539923.041 369178.3203 315233.9443 331965.3169 517083.888 773831.5029 364491.29 294682.5796 519229.1448 612527.994 314228.8978 366647.9997 345280.371 116105.7664 315772.596 684462.2561 606915.8365 513566.5591 521214.5691 385674.8552 591999.3736 524825.2241 502277.2838 Azelaic acid 229142958.6 113089396.5 84345834.82 46439858.98 30838816.59 96509166.53 41831667.34 27779441.69 28448966.8 25255875.23 37770508.58 54203335.7 24055022.33 22646869.36 31205348.69 35234694.15 36686878.05 26524871.05 22198697.36 27869110.57 27868366.51 16965123.29 22803193.53 47232001.8 124069100.6 109142175.2 55182999.94 31807210.02 24247022.36 70549203.36 25407942.73 32076805.09 27528620.25 28227114.2 68446947.65 30706494.94 40430492.66 57589398.62 25263049.94 30608118.9 18196382.03 17226159.15 39072472.25 25384561.27 19820184.36 26814597.26 30713666.4 16801094.03 33571453.23 36118946.33 43034375.21 53333608.86 39638928.19 41262063.93 27635779.31 28643261.15 23545451.62 74069369.03 28980728.15 36395268.69 Bafetinib 65349674.54 108995299.8 81004160.93 93252412.89 82068818.58 89904720.58 106700606.6 100174902.5 101132889 102469367 92047580.34 74035477.96 89925622.66 81011954.8 100254927.4 104163401.6 73569678.56 62483805.36 59984722.18 99731394.95 72422192.61 60974164.99 63223684.97 63016636.91 72719455.61 72987489.1 56093287.71 42022771.08 32166584.15 99194876.92 81491719.66 90650302.15 90249238.53 69026787.06 67261112.15 87381971.23 94653280.25 78344495.14 84597284.91 88404442.88 74961547.98 85907998.47 94633900.65 89995524.21 94901924.11 91318728.31 95107009.58 73597096.73 101777513.8 96197566.28 69844351.28 101010829.1 99517856.6 103803739.5 98734180.09 83647181.44 101763103.6 86903765.85 112111662.1 87390077.17 Baicalin 1225834.446 4143558.339 1435261.821 536363.2255 768696.7606 1035173.627 653936.6101 510513.2987 4120561.255 4329052.54 608212.7457 6176523.409 1728572.436 1945588.595 2459254.028 2694741.463 1830625.499 439674.2264 910209.6851 6145440.011 954268.0628 495056.842 731225.7376 3474781.18 18525503.28 14810616.99 6366150.301 1438870.251 3064151.122 8411143.178 931372.0389 3726500.474 360268.0873 408137.0609 383206.9057 3259817.474 2100389.997 583674.5495 1103077.863 4063559.754 427148.1346 1228936.968 2104045.809 3538486.833 4797590.926 7456628.935 9493710.475 4423776.393 3144380.917 4331169.637 852234.9905 7402139.832 6677514.253 4205317.21 5560067.763 2807207.813 2852013.041 13679701.51 3123113.232 4562317.626 Bardoxolone 5192680.551 7821197.25 6653131.904 3927533.607 7589028.059 8169125.016 9861636.409 5464253.413 4622656.877 4395975.284 8472221.569 1561035.656 3767658.441 2525348.118 1577790.386 3441010.397 3500098.714 3856898.459 3270558.326 4409195.644 3719047.657 1984438.482 3656627.458 2369422.628 4010129.393 4146098.061 2494983.719 2826757.893 3789724.655 2978798.343 2397150.515 1801831.119 2589860.978 761852.4088 2280129.982 4819383.791 4343500.716 4187797.068 3177917.743 2985458.187 3079085.357 2159751.333 2513026.969 3623188.974 1718026.98 2990094.556 2888238.546 488860.6437 4584145.539 4444273.019 3133524.486 7137408.693 6414162.225 5131674.729 5424221.489 3037453.508 4920616.744 5879735.201 4895740.825 5023294.645 Benzaldehyde 24471509.92 17529663.1 22741027.02 13547163.78 13067456.11 17456984.98 20541629.38 9266930.671 25199973.79 17762221.48 12893504.78 17772152.76 13800463.25 8729105.933 23333449.22 19856714.81 14913736.96 17226251.98 12729410.54 15763701.83 13808421.34 8800266.359 11294492.73 10497795.07 25300161.29 21132530.08 7201284.132 3101580.118 2442947.44 13665361.47 9013683.4 15705693.19 10978990.45 8169387.077 8018618.512 12644099.47 9748286.602 9252095.126 8863440.869 10816819.36 4964918.538 4860032.769 16027181.4 10610570.42 6675868.925 10388104.7 17540767.7 4579799.493 19630890.97 10418690.98 9748750.683 22655943.44 19197147.81 16355477.37 10658985.74 11270890.96 8869121.35 16143318.98 10547051.97 17332762.58 Benzoic acid 131066183.2 53726869.82 186326351.4 98218726.17 127035271.2 119784326.6 168274959.3 177409835.3 183893123.2 119462869 217482144.2 108929231.5 113544004.6 83898618.54 247593359.8 255225458.2 72850870.98 71930436.22 103952684.4 108179425.3 92132145.26 64249853.93 63240227.27 60636011.74 240598244.3 212841586.6 69327772.03 41690957.9 6040217.157 137190897.5 65728464.37 122352305.3 88745871.89 64766543.5 55252146.44 100131865.8 104016054.1 102355147.3 79215038.86 91231284.74 71131018.76 54070081.74 132743082.7 89805369.6 78643902.66 117374339.3 137073778.1 42885915.3 166375008.8 144949104 80813431.66 169685844.3 162243169.8 134290616.8 114884832.9 116770449.5 97120341.25 120791302.7 108093654.9 118337139.3 Betaine 2471894905 6192458070 1801911239 1329252021 2409141524 2031980403 3167605504 1951262409 2647988121 2573186781 2047814342 1487868813 2100891329 3996373993 2157652518 2347279447 1349463812 1328103920 810781093.4 1941618273 997966239.2 853688701.6 968877919 2345255216 3060749237 2768931057 999782948 738957068.2 944901007.8 2071734778 1458622248 2246038737 2069352089 1233584736 1628944741 1756080557 1733510938 1491471075 1834192072 1864072184 1373005268 1372246751 1570305084 1533034288 1354767460 1577576997 1795725953 976967138.2 1765592045 2331763173 1431177677 2717574554 1985462492 1520357125 1722587677 1275995822 1331361718 1316969367 1485779052 1459927046 Boc-Asn 6827756.481 8243716.749 6414216.077 983819.0598 19722993.21 6971473.899 4496816.637 3199176.245 3730023.124 3236371.265 4336310.263 1002625.36 6885657.898 8886596.156 18535700.58 19172008.29 9777460.802 6358366.169 5903016.755 6851311.204 10514270.07 4596032.073 9112364.318 1005100.797 1762562.626 1726762.469 1047042.031 392785.2218 473034.5112 1892944.181 6012959.92 14272748.8 19843734.48 1901719.828 2172842.642 16873135.3 6512422.495 8305340.449 6595532.004 5714275.451 6190141.586 6278247.157 1158754.543 2636818.259 824738.178 1753065.924 2424724.301 642253.6318 5546756.604 6820366.157 5312612.965 7679759.136 7288263.417 10017081.83 8882036.39 8644756.018 5263840.365 5243971.016 15653056.52 10030023.74 Butabarbital 12787492.78 7465748.774 45417567.62 7972747.528 45365112.27 16797870.2 3892482.395 2478695.455 8345983.455 6275203.677 3686861.839 8345482.619 93035028.68 69279874.1 144978922.5 142271475.3 15014985.55 12458180.26 62994157.66 29341124.05 13123880.72 43141541.95 50675741.9 14767372.46 9247638.257 5180945.727 4382824.005 1147513.752 1591515.527 6577399.935 6799717.485 8758486.264 9630744.105 4118466.016 3162923.489 4932949.305 9757970.638 16827867.05 9179316.457 9627291.677 759028.2253 5072733.318 15909573.26 9254365.861 5559524.687 10179291.53 10211290.73 1034945.907 24582254.6 38205421.24 14650722.96 92402746.23 24906202.99 28617893.5 10142071.47 8859539.796 7121258.531 33178874.87 7733013.102 8106820.371 Butopyronoxyl 45884528.97 10538049.31 19335528.75 3327884.574 3934309.7 10156022.66 26641728.87 11224026.45 3561309.875 2358439.483 13247235.84 2128526.799 2217501.282 4861958.74 2231505.72 2702179.08 12607780.55 4412124.334 3315052.335 1548575.56 9017676.414 2783421.435 4866345.85 6046092.129 581012.9936 583506.102 464315.3367 364632.3662 280971.6498 628902.372 2327193.558 1035240.182 3854666.552 1288612.824 1918455.282 2689420.765 1613298.978 3167234.724 3326028.849 1686440.727 2011694.53 1783409.828 623773.8617 1059848.038 851405.3082 578643.5815 555253.8236 308541.7653 760690.4827 1047627.952 734559.0619 2839275.738 1397216.248 2301603.122 2668182.338 2450561.044 2245060.636 1799970.961 2404614.68 4770383.819 Butyl lactate 847576.5985 1170426.056 1280211.585 1239863.527 1029594.327 860993.0535 799545.6993 1229273.418 1183837.228 1129282.025 949268.8025 1591057.462 1192697.711 922371.0591 1123254.772 981634.029 1000510.946 1112604.105 1010972.942 1347775.5 1076913.933 869524.3107 1053816.553 1201792.735 6036703.512 5356342.083 2052549.88 1410766.64 1221078.826 2704567.482 941564.9967 1460255.857 994970.4797 1096155.093 1318874.434 1195906.055 2318279.357 2947748.31 1345507.782 2038822.293 1478108.135 1370042.571 1512758.69 1345010.248 1407355.557 1622750.279 1849980.047 1123578.962 1296516.52 1668645.027 1207420.936 1553766.219 1831815.037 1486771.664 1154975.347 1288822.514 1102751.279 2039499.556 1328198.058 1041678.962 Cannabidiolic acid 125307110.3 5025886.916 33231241.93 2174664.641 275327.1205 14915393.86 2350381.352 2456977.019 280471.4814 266049.8229 3387605.629 5305079.976 236332.9411 207903.3214 238731.3394 242841.8257 1498809.502 1378793.729 305257.7677 287163.9246 22423669.53 176803.4219 4808186.279 8001791.567 398121.7361 258748.5217 240493.4963 215727.5498 217597.4154 255629.2247 243166.0566 267327.1625 329121.4493 243943.0787 239424.1395 319716.1167 276720.4587 269773.2948 270130.4569 286797.8058 236856.2209 232407.5576 302326.2117 275259.5142 235064.0936 271614.2767 295293.942 188746.6772 259409.4101 218149.3355 240269.5122 260259.9338 261326.6237 286532.3213 316811.1877 302521.7071 271318.4096 258854.1551 275167.2281 279361.4806 Cerulenin 104966.9648 107512.1618 89833.29916 78030.14373 89445.12913 95238.74406 5885295.058 3087477.849 6067725.781 4983714.734 3463221.152 88040.87174 86660.94228 5231686.651 91725.80081 125240.2413 3725602.345 262302.907 252685.2305 3980057.911 12858921.05 231972.0775 3151374.158 110308.6112 338193.824 342622.4837 112218.0507 124401.703 208826.7875 461095.8183 1699272.386 2018742.229 2170214.071 81629.64105 85087.60861 2648249.04 68845.27506 83560.92141 76076.04657 83870.09509 72810.35636 72006.32247 92200.16187 89612.19513 73112.20974 85230.46341 83543.54858 65820.41773 87139.20109 84873.31536 92713.79954 95879.98334 92797.29809 103155.18 1776130.439 1238663.788 1844384.701 603659.1535 2164204.552 4871130.688 Chlorpromazine 4405443.201 12343775.95 10406571123 2938743.178 17096631.96 9621643.889 2760468.988 2079804.373 1905084.69 7265678.002 1108588.399 1369457.39 14569270966 5985076363 11571289638 12829313643 4301698837 5039306218 10409732766 8405412506 5148176064 4902120207 6484272296 6951328472 2081603.594 1271455.944 606672.5717 520426.9447 3596950.981 1402657.981 892867.9644 1235120.146 698295.5601 5891822.276 5408567.834 1532893.535 4691069.93 12255239.28 113943185.4 3135029.975 20698103.14 2920050.838 520134.0026 485598.758 673257.0307 1284726.283 6851835.713 9644471.23 6883256.597 3501989.135 8126773.988 2673546.95 5632872.711 2332776.383 11756242.03 3124122.024 7276085.691 2550936.042 1893299.075 5266118.105 Cholic acid 58351294.17 292363.761 2569848.687 6326522.447 6078091.583 8001157.026 12827385.78 89742745.37 3407361.881 2962708.093 111886584.1 21284736.09 2500673.94 1724991.752 1330917.947 1475059.706 4642631.704 18492620.13 84281773.17 483053.933 33572295.69 4740093.754 13553556.69 3991463.009 257104213.1 204937244.2 388031.2636 565439.0883 1285216.413 22434584.4 245048.8274 12131864.8 5827108.393 6396523.417 8198765.51 7814789.882 13175064.2 18511978.74 5614847.536 3373072.72 1428748.596 18577101.14 506192.9412 764877.4641 881275.4401 1588789.382 599915.5832 490634.4052 78114992.6 33015973.17 1416528.903 61846339.93 16268556.97 56787050.33 18702182.05 102092947.4 10396877.46 149736059.8 13250423.23 3624364.154 Cinnamoylglycine 122275267.8 71386167.36 108775108.9 65768485.23 163402149.5 100148547.4 55972098.95 64607399.68 52793143.92 41795305.38 59673462.83 78142576.11 100428483.9 130677409.4 120596503.2 125240352.1 43200886.03 39955718.26 63392218.56 38943301.15 57220479.28 51572073.29 46497776.06 40399727.78 33521940.2 25072987.78 22822463.32 7277233.416 11038291.19 51342445.98 22440476 34192769.15 25929993.85 28532292.65 29816130.76 61455044.32 85402355.55 79801671.16 40641753.38 65648356.42 33198550.89 28137880.89 22574718.79 39294443.46 17044647.93 31593448.59 46010071.85 12110548.63 174342519.8 180115122.5 131391338.7 274935602.7 153633897.7 242619114.5 35668204.05 41708603.95 33956504.14 106096951.7 51875143.46 115639587.7 cis-3-Hexenyl phenylacetate 10863505.47 3696448.817 5371247.807 1174371.14 1363188.761 4363879.204 17946562.81 6937840.115 1168683.922 1047462.279 8843842.557 1588293.341 550719.1144 814860.9364 741289.1088 506377.6732 4228225.867 1962005.097 899424.3867 371681.0621 4763136.391 362724.8525 2186297.424 2369873.524 1080845.282 745200.1173 334509.5301 285032.0988 357058.2151 407621.6507 750087.9956 735239.8813 2053742.88 440804.064 853079.3654 999260.5125 622042.8075 944897.7239 1281317.849 594486.7896 742149.4901 744518.2701 431439.158 704136.7822 359319.8241 561794.3759 467448.0686 294946.7374 489530.9696 527210.7457 660582.5016 670404.0896 347055.0319 488166.3687 717738.4785 1407597.225 571422.7767 1131214.137 811066.3355 1432041.589 cis-4-Decenedioic acid 81317626.6 27071080.67 32953097.36 6222134.784 9143884.953 19663463.56 27026377.45 19939057.47 4894257.676 3552979.907 24457568.52 5069699.516 9123211.157 15422448.5 10189575.23 9461790.698 28245918.34 16213365.06 10680500.09 5993922.957 19109114.79 8794486.03 16598169.63 10776688.12 3062000.87 2341972.038 2811483.107 1220520.999 1784293.61 1849504.256 5228607.565 4041003.76 7989333.342 4896505.719 6651470.494 6311875.019 4377396.408 6756211.516 8891648.941 3542652.923 3434451.693 3612880.875 2612785.025 2209622.971 960449.6957 1537650.419 3712189.186 955372.3804 3585218.064 5857701.028 7381745.055 13267576.6 6072804.791 7254016.755 4837747.781 7393386.584 3313015.297 4983168.139 4377835.17 16969455.52 Citric acid 3088769871 3336095949 1586040698 832657418.6 2147336424 1836063118 373586994.7 1498639693 365796168.6 688445469.1 655750711.8 716448854.2 1209046523 1462706304 1528354987 1751363608 1368977054 1640175685 1433797894 1360825097 1614372622 1031717833 1985028226 500561264.5 535293551.9 633961752.8 360414658 204696702.4 178486282.9 414354742.4 377601858.5 400448171.4 857776262.9 456526246.9 287823411.3 515575402.7 1006366195 1072475038 831420396 1096180017 212639176.7 522937596.4 342119828.7 677354697.5 398976372.2 226295186.6 1045493352 235687033.2 2172099146 1868046970 1428576837 3513193188 2526327655 4498694753 844434386.3 899486590.4 607365237.6 601451566.9 937924509.3 1788738669 Citrinin 10525843.08 8593564.907 10093679.24 7916265.68 14710699.64 10362486.62 19121593.68 5559740.767 11826685.38 11361117.9 12261025.19 12754281.02 10550862.45 9419141.173 10718596.89 12303973.23 15459372.89 14478618.15 12067827.24 13953296.97 10376072.37 6702549.904 10063326.28 9284485.969 20736650.23 13523364.01 6945100.147 4691417.714 3736945.965 9010973.366 11518082.31 10958698.1 15688798.53 18622537.35 26285064.43 17363757.13 232142.9761 13249271.65 7658224.411 17195667.81 7977260.023 6585810.673 15884693.88 17591295.32 6608005.54 14644477.04 13697310.25 4783654.888 9188951.548 7253433.248 12911875.61 9588749.946 10192748.66 11130070.99 15429327.78 13911936.56 10034701.18 9587438.971 9534025.052 15679975.89 Coumarin 69896166.62 27105456.33 80547861.55 42912764.16 60030364.4 47609945.77 72493840.22 83026539.24 83323569.2 75712501.54 91484183.16 50958621.86 56207786.61 35957978.09 125210023.2 122611597.8 31194005.68 31869631.63 48250921.43 46261515.79 34089616.27 30237887.15 40053592.05 30688073.29 110618543.2 94887772.93 25578517.61 14555840.95 8910726.481 47769356.67 29705240.5 45218550.1 34409270.74 36718528.97 26237991.79 36841565.67 48995855.17 45458635.55 33241400.04 34667893.22 29771436.91 24665243.37 60788526.05 37852209.09 36386543.73 53675445.1 60711120.27 21467813.31 85271261.58 71705441.46 41548204.32 79889991.32 75509028.26 86557425.03 51002000.74 50903117.2 44865962.13 58838251.55 53487557.69 61965427.11 Creatine 285193289.8 857165766.8 413772652.8 177238590.2 550987792.7 232845023 524539095.9 198990562.8 372936579.7 348244614.1 221671468.8 153592631.7 696122051.3 511823945.9 715124711.5 798856458.3 421384049.4 261864197.8 284337990.7 695696908.3 432942456.9 366460143.6 502859875.6 243423547.5 265424307.6 245884930 276356247.6 145389300.3 182021163.6 355917246 381450707.7 449039985.1 366557367.3 181073781.2 148664854.9 542337896.8 731701132.4 922900743.7 689572827.7 656023752.9 327875068.4 436294587.3 476102495.6 513712116.2 342058562 511209594.1 332173193.7 249497464.2 452362790.7 320614682.7 329490038.6 306324161.4 386702038.5 595937600.3 314514170 510958194.3 386069996.9 340423668.4 552940852.4 506116855 Creatinine 33847108.35 91249559.4 53826841.58 43120767.89 118852142.4 49869627.43 36735673.41 24210141.16 46301095.42 34841394.11 34933791.17 48608971.93 91044663.56 170929224.8 99927013.35 104493773.1 86639094.15 73628932.95 60487492.14 82196457.3 72215684.66 59224037.91 73441330.94 39853630.15 51453384.09 46122038.17 49402496.94 30100483.33 16430725.81 55514748.32 29213428.85 59810753.36 31196618.33 27907263.9 24935224.35 48813689.99 120976798.2 90081938.48 76737270.15 117960786.2 76053853.39 81776339.45 61117864.92 103891275.8 67288888.63 62976824.64 78399814.28 42830775.48 62194683.79 87116857.14 107750055.6 97697351.36 71245942.13 94900540.31 32290559.86 38281842.86 36377214.38 44149040.78 42186200.18 59699165.43 Cyclohexanecarboxylic acid 11352207.08 6698354.343 3198005.085 931902.0057 1128722.572 4480084.676 5215241.485 2828766.757 657194.7577 518699.0403 3961193.362 394717.5301 1078656.185 2493366.518 1229470.695 1431060.987 5719460.911 3508272.193 1290485.608 1302023.989 5595235.798 3245636.507 4652603.778 1734870.999 338207.2349 136547.3244 341226.0391 146546.3363 211913.1294 355073.5516 2295331.707 1555012.875 2232552.837 1034719.364 1419580.455 1115282.737 497605.8707 939505.7864 1062021.042 704877.387 499395.2895 820572.3976 630177.8894 317271.3334 262881.4738 265871.0313 485654.8114 303598.5573 587570.8471 767134.6928 670225.2973 651295.4485 715492.8121 852823.9196 980869.8276 1024882.606 716324.5953 922119.7005 1020664.697 2006599.203 Cycloserine 14905247.11 33710638.36 10357873.8 9405585.224 18787619.52 13714541.63 4785409.332 12194067.68 2301712.739 3853014.781 7907512.415 5703487.328 8416652.503 9954801.529 6351206.554 11603844.26 3530211.702 6931925.053 10906389.08 8045036.657 16408337.53 5581627.807 9837828.912 10041128 2668278.116 2495478.279 1314650.632 1519958.517 264375.6722 4103928.915 3033855.291 3503580.711 2219002.869 3124017.48 3863291.818 2947664.906 8656984.083 4583138.638 7038489.136 11758322.8 5957990.763 5073391.773 6677871.55 9854083.217 3259924.568 5863659.077 10004930.69 4370677.995 22454101.4 14035600.4 12292281.87 15963047.23 16916973.99 32758318.56 6276597.508 4738779.116 6202519.251 11601204.4 7801872.31 9010056.1 Cytidine 4572767.549 5818161.557 8363613.28 4556889.777 11579974.31 5236614.135 9688163.405 6059796.483 5798344.151 5447836.543 4822864.35 5785903.72 6147758.486 8836149.356 10519329.5 11666279.43 9934261.727 9142521.118 13337577.4 19003295.9 12448093.04 12639260.37 12674032.69 6287429.066 5682303.541 4312134.312 4042421.62 4042690.597 1241944.237 5059604.869 12441983.01 9668986.556 9460929.646 4745711.297 4628849.333 9435404.903 4578248.811 3966004.713 5304381.957 5706625.955 4598806.184 4546922.271 5451316.172 4670581.796 2646085.293 2209111.506 4743626.459 2569800.042 9338991.42 8872417.76 7421417.985 5815350.405 9782469.609 10379423.37 10851177.11 15906453.77 12300694.19 7425429.084 11649250.58 13172340.86 Cytosine 3553672.934 4362797.613 2927605.493 2824190.541 4462187.308 3459300.057 3182269.399 3142744.946 2659372.963 3311484.599 2758427.269 2092227.017 3441424.154 3926113.29 3155094.626 3627337.429 2866351.849 4916489.861 8080164.79 4327511.962 7609147.517 10056814.91 9491317.075 3465328.971 1971549.314 2382689.666 1846070.529 1491831.969 2393552.137 3056958.479 3770784.209 2833772.925 2924815.298 3796502.106 3034488.17 2811950.16 3207839.084 2394413.299 2728497.957 4099144.294 2704257.478 2779736.993 2625621.709 2823171.11 1788183.362 2308889.364 2357718.223 1628608.847 4364059.211 3969082.675 2772349.838 3084812.427 3408019.63 4844359.71 4635779.801 3632740.476 4221076.911 3205468.008 4405246.663 4516221.601 D-1,5-Anhydrofructose 52620987.64 200187842.6 89784728.84 104420553.2 449811688.6 157958470.6 134863659.3 39068442.98 174937415.1 149288637.2 43599600.7 96443528.99 228508486.6 498111857.2 202171869 227880872.6 179977542.9 178348782.8 76791204.22 316188012.3 123693617.5 55363237.95 77833483.2 202311202 134138517.3 131000797.1 126026899.1 70071169.04 54691329.01 115319445.1 76669962.19 153664239.8 123276279.1 84127115.3 68799711.98 169308883.5 475857887.5 156367009.5 153821566.1 305628005.7 139211259.3 133209054.5 134958203.5 403033482.7 113921474 187640660.2 128661549.3 47096425.61 250990527.1 213271311.3 371227877.3 227044962.8 233367121.3 355625796.7 67561830.62 55493940.74 45996709 43017316.79 93895945.94 85744562.02 D-2-Hydroxyglutaric acid 13607546.67 10402055.21 14123346.98 4764163.776 2941258.748 9319416.589 2991660.107 5254443.648 2475386.496 1675407.367 2615038.506 2844919.907 12018216.53 2655482.738 2556462.852 3752808.581 21586670.86 36035012.86 733286.8942 18023127.39 14783386.73 8522677.375 13427777.23 5587159.569 21938310.99 6549876.848 3808622.792 9646736.938 727636.2206 4191129.724 4677851.357 9892353.257 7824156.859 6941230.479 12441300.1 460441.9802 3061090.103 24924408.78 15416740.68 3225895.213 8753736.17 2504561.119 13849794.84 5053737.574 7594210.269 9135779.345 7765535.029 6364946.825 27041537.56 45970762.45 13304695.95 80993134.64 27356683.7 3526709.285 1451518.495 11689779.57 1638399.318 34095825.46 3158136.142 2553102.822 Daidzein 417078.9042 609714.2065 1254748.215 375698.5906 529644.8069 428486.9158 339874.1298 358349.7793 1313815.815 1129714.271 407736.5407 746163.4408 889378.1148 1374750.221 3061686.949 3094510.473 554060.4241 450699.3245 491317.9905 2723887.842 458320.1211 313067.5758 376093.9315 587112.8565 5630683.788 7183617.555 2467840.597 1075985.978 2144826.238 3376821.754 502102.5341 2061007.511 535619.7967 528125.974 355834.1567 2241887.628 1405132.888 534037.192 763946.1867 2568229.829 521145.4777 385060.5931 7842214.118 1084416.934 2177859.383 2899159.182 3853496.174 3353975.136 4052168.65 2729162.402 436406.3703 4396264.627 7789026.871 2996903.172 1409682.115 605609.426 1944489.412 3512678.712 657176.5225 1813301.216 DEHYDROASCORBIC ACID 71976627.53 49375195.17 26042753.94 23024349.26 36391714.28 36838806.63 12350911.99 25133748.19 13470203.41 10848481.7 31096392.62 10310830.14 19491032.33 17829411.83 25145590.97 36155000.07 25859206.18 28330940.8 27895083.27 21593767.37 37109487.83 25989103.55 27123908.83 11102075.56 7821750.594 9559414.946 5597298.248 1857127.494 2654555.808 9837312.392 6704194.041 12543896.42 15073596.9 10898096.32 7437962.038 10116733.05 15527877.44 18526506.53 15169730.59 20481108.8 12547183.16 8084478.673 17728177.89 12649124.28 7924846.685 11621413.71 12175311.71 3264795.438 39263856.93 46073532.55 22489534.55 50342208.65 36359733.33 46789881.71 19213821.37 13542724.54 9253120.793 32533305.54 46565793.82 19981037.91 Demonomethylchlorpromazine 180712.9715 166728.5534 472712586.8 159131.2229 460364.7422 186408.0483 208776.489 143134.9609 175131.3411 182722.6469 200878.3352 197526.3371 1703511028 1180682018 637770943.4 638861331.7 930709039 674809121.6 1501710467 968185504.1 828502655.6 838812664.7 1193034885 790121578.9 347149.9281 354449.8446 197995.0894 179036.7863 265189.1535 214571.8686 159259.5513 160551.8025 236281.0507 427629.2946 898745.5649 201187.6298 131757.9413 189192.4154 288011.9597 227256.8779 172654.2888 129310.3942 216508.5979 226297.6964 163249.7946 220858.7607 237262.1807 131867.559 296981.1374 192597.9268 209957.1326 169871.1074 169499.4262 206291.9907 222930.3023 213415.88 152057.2072 170080.8907 182612.114 244111.7517 Dethiobiotin 2689210.006 1124558.949 8351481.829 1349309.345 1746513.576 1419181.993 1478745.45 1411642.819 1778648.268 1361760.052 1694432.662 1773506.609 25310950.83 3648701.988 34575693.92 37682416.7 842557.7747 1048663.965 9423252.73 1488504.869 952210.7856 4086503.703 5562525.985 1329161.462 2954371.77 3459840.379 1950868.778 1019147.677 1197019.633 1508321.967 697445.0029 1878891.509 871759.8644 781425.0593 806899.6533 931923.1568 824181.2907 788530.7799 865456.3489 998006.0505 995839.9942 518285.8148 4344463.3 2129820.124 1439493.787 1072303.428 3240489.402 957894.2739 1470915.415 1463955.844 797120.2314 4341879.425 1044800.973 1175959.701 887496.4965 796685.4179 953822.3526 3034459.055 881460.4972 1971552.915 Diacetyl 3064574.182 6193976.585 2991039.342 1995386.348 4981219.935 9113962.234 4904048.187 6008232.429 2011254.383 5730691.568 3124870.617 2791285.885 2475787.499 4344333.743 3110388.357 2937573.121 5761637.05 5265336.318 6556655.971 13862442.23 9803299.943 2112573.399 3655032.925 1475531.422 5616345.957 579122.499 5529594.792 5194748.371 464725.155 755604.1471 2702084.635 3069266.684 2387223.982 1900374.051 4833797.625 6687871.887 4680283.067 1631157.906 5521484.701 5479930.228 3997098.134 3573499.664 4333480.619 4247800.201 3613315.687 3682895.733 3773210.005 3556668.302 6561138.912 3719041.79 2570829.692 2854671.886 4784899.863 7591519.126 5978247.871 10658955.16 5639157.075 4900585.932 7401263.428 7490300.097 Dibutyl malate 92420921.38 2856168.709 16575843.6 3285804.016 787899.7346 9300948.437 3710728.526 6621500.373 810218.4717 637878.2151 8115217.684 5428577.769 930178.3202 904571.0336 1704234.736 1717503.972 3640803.1 1622503.388 1051215.249 888465.2127 5333775.36 695944.4739 2087040.429 6878917.744 2186996.22 1746500.905 1022934.525 710184.5198 751387.9018 1179896.112 683589.0029 772148.1471 842543.7001 1104174.229 882805.4677 1099657.804 732094.56 663176.9585 618493.9627 722422.833 656252.9561 393802.0629 881975.2448 736766.3641 559875.7137 643049.9223 901476.488 496806.1509 617633.1548 1115263.154 919244.8801 2258805.185 1253201.589 1380198.371 953262.9515 1242956.391 896679.7285 1647003.538 896783.2815 1441646.841 Dibutyl phthalate 341065.3433 341132.0787 300027.402 248391.1663 278838.0352 236818.1647 2196713.735 1332120.97 2576908.718 2438969.655 1917767.718 245830.1353 252531.4659 1030230.5 641645.2838 385008.3501 741764.9205 498328.4245 678463.5575 11912137.34 2289931.849 412399.7087 818828.6504 173599.0514 560252.2949 339974.6677 274990.8825 177915.3922 336617.8547 433009.3691 676535.5736 1208085.715 923342.3902 502142.9539 364882.9637 1576867.709 208368.5391 602661.5628 377134.5615 310229.4635 316234.5029 270531.076 544945.5857 332965.5812 217873.7784 348384.9029 527082.5481 335390.4232 327846.2922 489394.4416 202771.594 484876.7388 548012.2754 545220.5159 1096299.532 844128.9751 3363029.855 1240228.742 1918085.141 4257516.12 DL-Arginine 565115435.5 365049368.5 523924599.4 382702990.8 471526624.1 421858811.5 358054208.5 283903514.2 577547987.3 475402501.5 347291615 467180175 518742731.9 347326712.5 574991928.2 655975748.2 193689791.9 216715464.2 256091366.4 583230083 319190474 229797039.5 291603616 270304089.6 469623265 364962575.4 506349173.1 377777189 253216879.6 580845589 146074439.5 293193940.8 189270233.6 219045559 158009159.5 244437063.3 354976264.3 258302692.6 245262784.4 186740494.9 198792680.4 212485633.6 808435076.3 660119250 518041073.6 705529223.1 976602286.4 399893435.3 692953786.9 444872346.7 326978794.1 634419068.3 397543498.4 463479421.2 297131714.4 226872078.5 335070458 343402683.3 293621765.8 233312810.4 DL-Glutamate 175967177.3 161707700.5 130396789.5 89176009.44 132042398.6 105363158.8 115536323.3 76649649.03 161974866.4 117284705 22472647.92 109141360.3 157840323 96499686.32 128171530.4 140408754 104959398.6 115077040.5 156987304.3 117349360.3 99814252.78 83153647.27 141287982 93437086.17 230509613.8 201261737.2 76927297.16 52625490.76 59757366.71 143334179.3 134266326.3 135582810.6 152976489.3 130551128.2 91833405.03 132704770.3 80577566.61 90520538.2 87752342.75 79262216.87 59291369.51 54529863.8 127573734.3 60659395.14 86617020.41 104496561.5 123725576.8 80876032.07 205287444.5 124415360.8 105148652.3 178971896.7 119275773 183062895.1 136190172 156254936.9 103324310.9 172276214.7 222380946.2 86712912 DL-Glutamine 292529737.3 326946236.5 308607863.2 346667574.1 508527392.3 237001279.6 488659666.7 322530187.6 467710808.8 353149791.5 316622741.7 391235909 432043549.8 482438799.9 324086608.1 547474191.8 385393394.7 484529440.1 349088880.8 419912703.2 284826739.1 340231452.3 470088451.4 309133061.1 662171655.5 286342437.3 271340446.3 197522344.9 218503463.4 432911092.8 267835645.6 359222921 375220882.6 412808476 291565132.3 411424418.6 259451333.5 267916069.1 233214070.3 210682839.9 183354420.9 135123787.2 199270385.4 239078650.5 243740945.7 336087523.6 389797118.3 198322398.3 650743906.6 422379335.8 400989912 317194147.3 408076438.8 588807535.4 479919532.6 369790108.9 391367533.1 541532423.4 612331080.7 376330701 DL-Ornithine 59943747.63 26780550.95 54489391.9 32329172.62 24612309.7 37129196.1 40041456.02 32991067.44 52567191.4 47277689.71 39568492.22 36275631.65 41741145.06 27248356.57 78010103.84 84718363 31663278.4 27472904.3 33049849.41 26353988.24 22280504.24 21858306.31 23475331.95 32198513.18 77253530.49 78059646.04 63318882.61 53472496.23 52192744.89 54191728.77 20167337.25 67479354.76 28973333.76 21222575.65 17953390.86 58628537.77 22489738.69 19636146.82 25702801.34 46644612.52 16189945.73 21162434.3 56248910.57 28791502.11 38440488.09 52241358.14 75365955.64 30258047.29 34844360.28 46982873.09 20494643.55 33545629.73 72228439.44 71166234.7 39552654.86 30988886.83 36777782.13 36870275.79 29258494.05 43941380.49 DL-TYROSINE 3602979729 1243634813 3334299705 1785475647 2433488361 2065946559 3260954914 3215376689 3759954475 3113325806 3656664571 1938041966 2602184358 1508634253 4764162691 5230739614 1404405547 1451811358 1903992413 2280706744 1686948670 1120606945 1605730184 1259923117 5214558435 4663055304 1737481129 992987024.1 898045765.3 2373057379 1421097740 2339225232 1583489376 1418262679 1066774405 2038258711 2159937689 2097931260 1518637703 1918072455 1389600821 1002261069 2964506763 1631594817 1582552409 2292553853 2666204851 857350074.2 3683645126 2918324776 1732906015 3569423606 3479250320 3566536829 1957525032 2122087468 1705076727 2578468276 2073910223 2201952634 D-Malic acid 242308291.2 544579965.5 362453101.5 534447708.5 281075188 246173779.1 216112584.4 173938627.5 149110627.3 130832833.3 148874708.7 113832971.7 506606114 750590058.7 798739184.9 909877296.4 306896074.1 293062065.5 583055533.4 594791870.4 394683793.1 691633586.1 1026795483 220873618.4 322040656.9 302427222.5 113254398.5 61894619.61 69885893.43 247134555.9 204135316 231832945.6 285345052.7 127822107 101564802.8 279596409.4 152244246.1 258245787.5 472787548.4 254558127.2 99036334.17 155354767.3 256394544.4 54336248.33 57451359.57 99029471.58 154754264.9 47665911.05 1022566195 1383284962 659369858.8 1198798743 763175236.7 1222263851 479987686.7 452549783.6 797271074.4 887109595.2 724698186.1 591641485.9 D-Mannose 1226004159 5593782178 5315606026 4811705636 7518292896 4191934935 5657052787 2142297078 8304032961 4254371084 3291702266 5548316061 4653990968 7781278876 6242932693 4456315597 4112302334 4409412241 1544616236 5895176585 3830896007 3158600763 4316241816 4921578499 2979333389 3778845187 2535029520 1413493586 1592652586 3320760866 3432089882 4110080864 3549953864 4945848274 2793394190 4594964602 7616619616 4149988548 3889884932 6039678140 3890027123 6288635210 6438539265 6987773110 5887525242 4936511670 5919309383 2552546647 5118846802 7059659576 6538109407 4654284497 4503426625 8974958186 3008296723 3001721955 2323187465 2135146289 3431545257 2615291386 Docosahexaenoic acid 18637057.75 13990941.91 14613732.06 13423316.77 6919654.81 17157799.88 6476880.054 6497731.32 5121921.323 5273673.612 10057277.86 5791111.298 4914530.976 4513010.398 3609162.335 3209842.975 17163813 28310900.58 24100133.19 7780897.862 41819764.52 8153175.43 21610497.45 7925633.684 146047.3118 218956.4888 172182.4527 121814.9476 100777.8823 1017447.7 6847501.948 3476787.3 6962770.158 2608009.276 3294238.584 3424866.428 8915218.925 16462340.83 9856079.601 9326926.647 12056360.96 7440040.869 3941626.053 11326306.37 4856466.604 9132998.842 8924425.707 1655250.243 2756583.345 2763892.516 3513647.507 1759706.479 4539288.378 4705098.613 6212784.916 9332480.772 5402811.213 9103119.17 4478990.806 7319205.191 Dodecanedioic acid 135940637 30057204.07 41119490.55 18800590.62 7709847.764 37648556.98 24146118.78 24386289.32 8871863.46 7782378.468 30946716.78 21637348.81 11350569.07 10612555.38 13066170.27 13552592.83 20173195.15 16831777.37 14668377.15 14537469.74 37177894.7 7247513.56 17777681.06 37395268.5 13781201.15 12369679.05 3971636.427 1819840.139 7370497.825 3959890.043 2671018.476 4564766.976 7644460.524 5173963.362 8317968.021 6181166.694 3057437.142 5211933.306 3373773.527 2976299.977 2828595.241 1774965.481 4794480.072 3337144.873 3188303.392 5534341.543 7996894.457 2178244.76 15268620.42 24683034.44 11964576.97 39997602.22 43167298.17 37265418.52 7150103.636 6772536.623 11782942.14 41655022.7 8749376.485 24518176.52 D-Phenyllactic acid 9145399.103 34552169.43 10136995.1 9046131.89 19103489.97 11406126.93 9570065.528 7970048.126 18395797.42 15266013.24 8732196.592 15020779.77 25055056.92 15310818.96 22820166.98 26038848.1 12511623.22 8503368.433 10384245.92 23507527.21 9060027.52 6658390.567 9580436.164 8191782.992 12351354.52 10804176.44 10537653.43 2016035.137 3214971.453 12023807.72 2866692.475 10927935.9 6460933.173 4586017.791 5068597.209 4505088.277 14351827.37 9167589.527 8110679.286 34762347.45 3793422.314 8125399.814 11757123.87 18820474.98 17680487.58 26748095.4 22524898.11 6334109.034 39092091.16 32776502.63 20184603.98 56638573.98 42564492.47 48549537.97 7509010.16 10971553.69 6862575.475 33658749.26 12050337.92 14972158.74 D-Proline 169489296.4 160588256.8 318435435.4 158587682.5 164860402.9 133927282.9 159561805.5 147076790.8 217432297 204725624 179363478.2 191076669.6 258657005.5 145617158.3 334489675.1 368762404.3 88066961.88 79934355.73 141672360.4 256530887.4 100307371.4 96826806.09 115387972.4 114446476.8 596677804.4 509947701.8 170292680.7 133849694.5 122035502.5 229170413.9 106523403.8 220577714.1 107192479.1 86407685.5 78323120.25 211512996.5 157534660 145911293.1 131277403.6 179848157.8 92653813.48 92403989.31 357149415.3 165358616.8 186322628 231804028 283665130.8 138476948 304521773.1 249500825.6 109370222.5 402681164.1 299461052.4 335730252.3 178585226.3 167048459 199831813.4 234371381.5 197276000.4 152674798.3 Drostanolone propionate 25969836.46 1454284.006 6311793.724 5855281.955 1393647.592 9839622.929 991808.5373 875114.9359 1530550.648 998599.6371 1214930.163 57682365.69 851290.4772 858361.2516 933169.6277 871909.7358 1058796.446 7032326.778 6528787.503 11572476.77 11026853.38 7179272.961 11202776.88 6438709.641 1617778.263 1581094.593 744129.1264 737299.3793 1038652.394 9185106.067 724682.0392 788784.4718 983221.8016 13834910.14 18693321.6 1065066.913 1060753.571 1174820.994 1059055.881 1319943.195 734130.9165 1092145.21 2139109.138 1075758.753 1043612.026 1283452.975 2288466.685 3152053.203 6027310.174 6364616.634 1126247.123 11269894.46 13489850.55 10878616.75 1038032.048 1337295.901 1313595.378 4784751.29 1039274.116 1141629.121 D-Tryptophan 3077821083 4148305015 4142291108 3686020840 4252262004 3271659248 3271107581 2052301028 3787090431 3184160770 2446172159 4589728296 2276674104 1716224850 4006880749 4298683655 2195475703 2310176594 3790292311 4539780234 2819128887 2035335546 3048224381 1761203814 8444997756 8530075058 3841856823 2451891860 3029756871 4400056925 2840562634 4707622421 3357070188 5636634913 3711486431 3508411023 4395482366 3077141671 2701691118 3483146665 1957913325 1627342024 11248368088 5590485265 4639173600 6441468871 9148994805 3908886716 6460033385 5195229733 4556090992 7231759480 7510822760 7707448045 3977778026 4298728400 2340240155 4583185198 3509357472 5289000596 Ecgonine 9148589.492 1939369.306 5438892.405 1412698.791 3464375.999 4804254.65 5258578.506 8740956.364 2808144.736 2196891.723 11216880.31 2163968.333 3605899.459 14776003.44 8805816.255 9106988.334 11623544.2 3557374.244 4242513.058 868343.068 3416458.88 2672016.9 4948468.038 1172375.037 492163.4334 728320.5879 836295.5888 1526831.552 915066.0324 715329.429 2173980.631 1562092.948 4566111.535 1790288.216 2120485.814 1125457.859 1453365.897 2933335.63 2575760.388 1769088.935 3672654.631 2029282.181 521369.9486 890787.3099 434716.8024 519410.3606 676379.7524 427132.9337 1863340.131 2508873.402 1882430.297 4211802.048 4483238.412 3045126.857 2164910.39 2640728.997 1373671.835 2425603.469 3429456.907 3314151.907 Ectoine 36792044.81 9043125.32 22066535.93 72739841.73 47566439.24 103844327.9 5995182.381 4456887.726 16981328.15 12706543.97 3773718.071 8854908.23 9231075.126 8797585.614 12146653.77 17852721.01 5197152.372 4250862.693 5821446.188 21891922.06 6666210.815 3020770.461 4063634.657 4727074.862 7393455.418 8969217.259 5732121.987 6244537.168 7212584.62 10615018.92 5446152.029 10643962.65 7476516.941 6148189.661 4989831.973 10903821.3 7849513.802 6240109.828 5860781.062 5778517.662 5737521.991 10254617.21 7705953.68 8408188.196 9675724.432 12743386.12 12657214.52 6495766.066 15731902.32 86601022.38 88455232.82 248494148.9 40542089.14 44017182.2 6469555.759 7226178.709 7833605.868 8633277.602 5804118.727 13601704.26 Eicosapentaenoic acid 8172512.83 3467259.709 12638557.29 1939958.085 2390371.092 3149701.473 6460475.871 1955879.119 1917927.292 2143998.075 2241319.075 2671056.466 1981231.768 2048227.506 2049135.86 2093003.226 10188266.2 7782138.584 2056578.465 2190827.927 10072413.39 1491076.548 3862770.146 2476379.112 2816757.52 2390852.38 1608070.866 1436184.876 1364937.858 2052446.056 1518786.351 1683270.836 2220495.487 1844880.108 2306770 2062534.125 81003145.19 178175887.2 69789429.55 55641849.68 126337797.3 31778105.17 2164397.727 29359013.45 5635651.193 9864253.747 2527046.159 1482490.074 5023107.053 1696808.343 2849383.592 6439189.669 2092558.867 2020610.331 2111652.04 2239447.798 2043356.515 2853704.377 2154168.864 2269058.595 Equol 9469937.011 9291586.674 9078287.771 5890811.229 8451244.851 7821400.766 11492294.04 6563590.66 10631510.51 13384049.15 13699923.46 7869475.48 10119464.24 8687518.555 9106930.223 12886599.95 15346539.16 12597018.89 10762622.64 12668158.08 5625887.092 7556674.476 9913668.79 7394624.061 18565187.37 8262470.365 4674390.919 2088691.691 1858064.864 7477766.457 8975903.913 6477888.526 15242681.23 16515158 11254885.76 10562631.34 748193.2429 10737487.63 6581562.384 12835467.28 4707198.974 6446673.959 15158619.68 12787339.16 4358129.396 10544043.26 15791673.98 3485889.854 6898741.212 6473117.623 11421116.48 6917334.584 7023191.321 7975666.215 12459342.74 9363975.144 12166456.54 6174032.865 10999603.04 16149093.5 Ethyl 4-ethoxybenzoate 52050413.94 35764850.08 38274723.64 30563402.89 23759926.97 24506703.21 35765495.36 15675574.7 32774406.2 20477089.41 21809224.7 30734995.03 14355473.38 23531003.69 18793599.97 24712727.65 17791782.16 25041550.16 26716289.19 17283830.8 27642310.19 8028599.228 26761521.67 16004550.63 6078630.954 6478109.392 2183633.933 1844309.741 767497.9307 20969724.66 16427679.5 15017709.12 18331901.47 16622797.62 21928781.71 13581122.94 22187037.28 36927860.54 25301846.48 23127397.18 20583740.21 20350481.95 18937766.48 21082478.03 19966264.1 26797785.48 32930626.11 10289968.79 13166557.84 20363844.99 18244740.76 33401210.55 16028269.06 15640183.59 35922442.42 15830623.13 21837565.83 23882815.76 13014357.02 16633451.75 Ethyl glucuronide 59825193.6 59543646.02 55768395.79 42124910.64 80146274.8 55510300.81 88319742.82 29973333.82 58987088.73 67352538.41 68200578.15 52535304.91 60257953.1 54202937.77 65668937.93 66094282.57 92415963.59 68535147.15 71816367.46 79865729.9 58318305.6 35924399.91 59497121.46 49258141.96 118951245 66618640.52 30708742.31 23145887.03 18052258.39 44774819.47 53392221.22 46348753.36 93230747.79 65554950.35 78362415.98 80087548.63 2642589.648 79381681.9 41618600.92 76839570.49 38548320.43 30853671.36 90114081.45 82952750.81 38834501.02 61489448.52 56755935.22 19854990.37 48573795.43 37889635.21 78170484.7 75757733.6 53632067.03 68777406.39 71206568.72 61280914.39 46376651.29 52033762.08 68319565.85 87402610.42 Ferulic acid 4-O-sulfate 75178111.36 32270388.87 12331451.71 11036481.46 13295358.49 8402580.108 2966223.692 1679943.885 5562692.71 4309469.877 2048847.32 9007632.989 7399610.917 10429226.06 15360622.95 9094476.974 3711521.932 2218286.304 8385831.954 29943997.14 5650666.171 4637569.609 6844744.976 6511052.117 8405178.396 12159618.35 10337899.84 2735152.293 2142125.618 26868763.82 1259726.88 11714207.34 1582521.253 6047954.169 16991150.65 11461345.49 3435999.108 3383289.849 4328953.474 8837516.641 1608932.388 1273215.917 30402319.76 8240050.714 6233686.786 11102022.6 18234470.74 8348010.8 46897726.7 55732430.71 36950022.38 126699507.4 84610198.46 77969344.28 9353591.819 9357196.875 12521286.57 45991862.12 5717795.207 22244539.84 Fumaric acid 9226654 7301131.811 15045172.73 10909828.46 12093854 6974171.977 10124046.96 3770905.284 4684052.985 4958202.133 4095934.789 3366938.939 17018304.27 9938368.96 25218194.55 40803507.82 10672234.26 10558076.7 9045159.25 16081229.11 10289879.14 11525853.14 14496243.86 4320605.466 20753877.55 18013888.79 8113102.895 4532920.079 3264388.901 15009737.6 7287249.295 10075280.58 8802989.812 3694195.307 4162899.21 10481198.48 6423738.194 10981547.83 10789255.8 12608072.23 4803067.756 6166450.728 11164956.84 2697643.292 2354466.648 3900037.658 5678486.286 3084429.095 40352908 35101738.62 12740590 45358921.49 45009757.82 47813407.65 15801612.82 16736443.75 14793118.33 35952895.6 26742961.25 23155906.73 Furcatin 75314350.17 73555247.93 66666585.19 69852160.43 52663907.29 66844820.93 43071236.73 39185843.94 37885217.4 40522960.47 50500052.85 44593235.76 35315333.84 36765226.84 19882335.24 27622386.96 72596009.75 81068426.04 83282735.22 50640796.1 90783783.55 43313086.57 83127707.48 68094015.56 3682711.66 6535166.418 7492209.9 2574749.01 372526.6557 8053687.708 48008397.25 32067160.98 50146541.13 27536378.25 28914088.8 34761104.04 54247522.6 60118355.45 54634028.78 44313934.44 40185828.35 46371366.24 30067690.05 42876209.03 25404758.01 48937996.8 53204339.04 9755793.945 21833413.55 22629832.8 27201658.96 15052698.55 36144394.93 34882231.51 37704711.82 60609623.72 38980635.83 36788974.35 41041328.86 45644300.32 Furfural 16412285.02 40706714.77 27991370.41 38157765.33 52070993.32 41006069.27 38143278.51 21026099.91 30009147.3 41060678.06 17855035.95 26320041.89 57331424.81 108058359.3 49311926.56 59019103.81 31922777.82 12014971.86 12139388.11 89575955.04 23851393.27 13837500.11 13336540.1 65519280.01 35672869.67 26470827.49 34833164.52 12488873.01 11298383.93 43341403.64 14639380.66 33496982.6 4537994.633 9004312.349 10824647.4 26878297.85 48615139.42 14265366.49 21893699.6 38764231.81 20904589.45 24781411.64 40319277.38 57777176.2 39666511.35 37741861.91 36014798.29 29272671.7 38776496.86 44257152.92 49736681.88 40235638.38 54754766.69 36051203.84 11153645.88 7401964.271 31130991.26 20143744.68 14766997.08 44361666.5 Gaboxadol 4145989.461 4989564.012 3408261.39 1284563.256 3756594.938 2797106.284 2916596.276 2910891.6 2272887.024 2498254.006 2673547.076 1757937.821 4725397.023 6081571.468 7764233.798 7937792.899 4216740.838 15372549.81 14167662.42 11546671.8 8422718.506 10869863.2 21135407.4 7175247.75 2942459.071 3314176.755 2352448.998 1357679.608 2244016.89 4534201.145 2210042.96 3498540.015 1837324.37 1443551.032 1542448.176 3593313.798 2948564.494 2972095.312 2668630.12 3251556.182 2095200.917 2839657.634 2810931.248 2289915.511 2148927.268 2438607.743 4041531.186 2360692.722 4255474.934 3514636.676 3946480.615 9078075.692 4884571.005 8116907.818 2901159.436 2144207.297 3977983.676 3779718.744 3012419.016 5568875.402 Galactitol 5543976.561 6015763.216 4048781.298 3696122.672 3591318.797 4175042.968 2499860.874 3499695.27 3411087.553 3068039.728 2656448.179 3252077.403 3945965.877 1729045.094 3948246.079 5691635.171 1152458.827 1773576.034 3232840.584 5038213.459 3690816.938 2808339.43 1568549.385 1563450.619 3268811.669 2716293.13 2319533.564 1124235.043 269552.6166 2395784.75 752912.4445 1665306.047 1321994.697 1362003.889 1209278.259 2105087.932 2018539.183 1217486.608 1129281.18 1334889.869 1117680.375 800895.5259 5548960.844 4662382.04 4618680.77 5229242.778 7237800.312 3511272.948 5299400.814 4385375.745 4336158.624 8455607.272 3748006.489 4362936.744 2868304.418 2297457.127 2624445.201 7132837.218 2568931.023 2282545.597 gamma-Glu-gln 10568716.39 17085321.97 9462060.826 5603967.025 20226892.62 9542902.403 13278968.53 5572026.141 5987677.062 6857106.249 5548598.791 5999273.942 9408388.959 16372059.16 15781412.95 13267616.45 8386674.288 8580817.196 10752492.59 9753095.355 10197227.6 8466108.345 8739341.628 5346595.633 14306514.59 16817508.94 7332473.301 6015610.192 5033026.598 15971147.34 5321911.918 14192577.07 7987780.68 11270942.71 8097021.264 10473464.25 8199234.382 4087127.556 4326443.288 8193192.503 4646723.685 8142863.921 9610962.582 6399446.951 7590579.002 6699331.367 9039390.493 9412741.787 14878718.56 12532370.76 10823181.26 16127648.7 11741022.31 17170347.53 11206494.6 17257901.59 11868410.19 13392810.56 17255499.82 9397786.434 Gibberellin A53 8506188.695 13998130.1 16215071.2 8115642.508 9157775.061 8626915.91 344193.7989 410520.2277 272665.3848 262949.7705 419200.7264 32557129.64 10750640.71 2526037.781 19005635.24 21029267.55 2395759.919 2387505.656 6848741.889 623087.6927 791830.8359 1671468.637 2085678.592 10606375.49 247912309.7 288870234.7 214164411.6 76764245.85 39998064.19 87506703.02 442481.9376 142781.2572 162838.6516 10874748.27 14758903.23 219883.9333 6656058.07 1901336.17 2911279.979 11014056.72 1761903.485 1647066.241 115952425.1 25776627.36 31080093.42 49829104.03 93431660.62 34382205.97 28618537.9 35132323.53 8785200.853 47301621.68 71256357.51 52835902.59 1546268.862 1083339.515 840370.7204 49058937.87 1177936.489 863899.04 Ginkgoic acid 4576289.246 2059471.594 1537065.095 1319787.68 794205.87 1930855.6 661630.4214 786824.8559 150450.7576 172319.5705 931133.1759 1696569.646 157011.688 296650.1139 141729.8557 180022.7055 2268578.605 2977310.809 1806752.966 730825.827 5761368.925 1065688.023 2940565.705 2642316.16 184655.7657 173664.2686 167665.2651 153209.2063 116259.6128 200843.5057 356375.6842 159994.8546 313508.9974 221237.4303 389410.1928 242508.9045 451222.1982 813983.746 469487.6975 657698.1269 904331.7371 288715.58 141039.9664 591834.5033 325453.3707 318071.7962 356881.4396 135449.5858 335138.4998 193061.3038 178097.3259 295995.1315 596724.4747 678053.6638 573454.4491 1256029.358 456982.3207 1161635.695 479280.6395 1058212.972 Gluconic acid 209504494.6 193267110.9 198691518.2 41051045.5 436021353 179658484.9 126918698.3 70785067.61 88262055.14 78837734.69 108490167.2 55293910.44 255351039.9 369987137.9 287626746.3 323809581.5 601830167.1 155490413.6 255231129.7 166658770.1 262853103.1 127749307 160848474.5 202068092.4 28830530.81 24552957.9 39993202.57 15868657.21 7490632.693 29548551.03 75076498.66 97331908.77 111825484.2 23891911.74 26850345.23 75441100.88 76790198.46 170919328.3 140502493.7 131497203 85606053.68 104662968.9 49837344.14 94284759.87 57220444.67 70834241.01 52192126.45 35636528.64 116070349.8 124686277 113561755.4 148715781.3 162749144.9 153589174.7 79164029.3 69056646.36 81995260.58 113413982.8 142741134 183397131.4 Glu-Gly 1011786.708 5734463.046 2524802.969 1410007.204 3220356.069 1692387.71 1952764.35 691142.3306 1151578.482 1002362.599 949112.7307 1004828.901 2050252.676 2493797.781 4007434.019 2656356.902 999052.5651 1085987.314 1325245.661 1960583.935 1173876.053 1428485.974 1128321.242 890815.0021 2217623.504 1682603.695 974003.6027 571964.624 1500747.345 1860455.252 2487169.456 2775233.835 2153300.443 1602596.707 761789.8149 2502773.977 1363599.976 1644099.677 1879757.532 1355557.373 1205011.688 2567069.623 1547642.776 2498414.988 1120429.939 1073881.73 1004999.771 1414014.043 3099382.231 1634680.113 1555992.155 2414374.065 1333286.12 1310104.439 2166959.121 2677911.7 2412614.915 2134437.749 3550977.432 1785014.659 Glutamylmethionine 58210737.49 28859817.08 43262198.27 12750337.49 64336252.74 32980648.97 50996864.05 19427226.19 20055328.07 18893342.29 26285675.94 23780156.54 49945176.76 16216137.46 88254560.07 89344970.03 7964466.335 11660486.54 20123296.7 43971531.46 13563947.65 8229514.338 12982338.21 5739370.516 59224768.91 41439109.86 35194153.11 14573519.82 18268788.91 55443515.26 28789425.17 61519898.03 35342721.64 32339387.62 26129813.07 58558095.48 45220700.96 14088183.34 13604074.52 35148768.32 14229254.49 19872112.83 53082840.21 32548099.96 25140436.86 34543992.29 53386599.4 20393114.05 73363163.98 48444312.28 33830261.74 70046853.43 67533763.68 74236540.1 57783559.16 63379953.14 40360290.24 52715702.21 53503734.02 47855438.65 Glycerol 6867875.409 3371317.864 3353950.809 3001439.448 4387391.513 4343432.282 5014817.773 5064709.082 2816223.683 1364834.974 5049865.725 3018655.347 3477854.64 5630920.749 6091564.432 5588762.054 7670586.279 8711857.198 7899911.627 8950065.749 5132376.136 5056495.338 7447339.414 4380736.106 4866714.987 4343136.412 4975905.223 4284480.05 3893660.252 1254822.787 2341527.646 2784114.476 2479577.753 1276407.808 3036835.115 2417163.073 1839703.585 5529207.508 2640850.471 7326213.427 1506496.741 1000589.115 1622841.062 2179343.101 1362717.812 1879050.309 7276623.119 1226606.837 4249302.944 4168208.982 2269386.499 7113055.593 4643353.832 6958334.201 5159193.855 4400857.287 2905734.507 6469121.79 7490682.967 4392973.381 Glycerol 3-phosphate 19607011.57 75789529.62 32084644.4 20978488.02 24498132.43 22214563.83 27798714.12 12469257.54 35721137.14 29115142.58 19161980.37 15290229.75 39718166.13 32879089.18 52121611.38 53682545.42 45237750.8 28978632.94 35568010.76 46079416.09 36651191.89 39320867.71 40601435.27 16706419.47 10384781.17 7503738.639 11731320.28 9572783.008 8379048.246 16201064.2 47521891.23 56687218.23 50274801.22 17172131.09 16231917.38 40265694.58 13692749.19 20172814.74 38092928.35 27115705.48 21563876.75 27563533.87 20846424.64 21294250.42 14289362.71 21909226.33 13126177.11 13764502.27 44899806.1 30786967.6 27366869.28 37399053.81 48580045.46 36537484.99 34300695.8 57512718.26 37044138.83 40449089.85 125952540.4 32733737.46 Glycerophosphocholine 36543483.41 47092227.81 49105058.51 41679331.96 65555345.93 61566245.74 53678929.84 29288555.27 65928553.13 52389747.18 48851113.53 44734130.49 35067918.56 33293634.49 21960765.55 24607337.92 27926093.88 38777173.87 17288717.65 53461305.69 29891920.1 9481356.782 24020312.54 8147310.098 12455758.23 13786371.46 28180760.1 21986672.93 26828758.63 37012510.91 34530678.37 44639884.8 47945012.8 48621008.09 19366518 44319559.94 87995967.85 71429771.44 39257648.62 72598734.17 34198762.99 33935597.87 93298948.15 81221658.61 47148925.57 79590959.71 90184448.57 23878396.44 42089051.35 29462036.76 55633623.76 34529891.71 32597264.78 53223262.4 32223019.34 26481079.81 20071629.01 15828363.14 32167439.58 18246506.51 Glycocholic acid 432862.1243 588764.0926 593277.7741 644794.5261 521532.701 494140.9464 677952.4388 610542.7466 659588.5741 603585.8751 696534.566 1280220.501 711138.6925 443668.6118 632135.0834 773721.4315 579790.8579 750458.9198 729072.4345 509469.8309 663184.6418 495368.8448 580510.7757 609868.1975 38391036.85 41678700.65 571893.4397 379066.4176 439035.0474 526124.7383 430021.1226 382752.0668 512650.1271 1013589.134 760298.8269 652562.7827 371016.0976 716664.9723 660398.0118 798015.5959 633246.3893 504884.0363 437651.9255 666087.9308 580192.7068 679471.716 569315.2834 292481.5817 694246.1637 461778.1907 505630.3756 589631.4681 579675.9389 600757.3528 888702.2649 913055.8577 830512.2441 1264275.384 786806.1379 806913.4576 Glycyl-L-leucine 6839064.528 8892704.356 6845061.731 2083275.076 16836524.81 5911053.316 4856028.454 3120388.553 6649358.412 6319942.599 3563707.694 4113960.783 9271752.272 7603833.035 14020675.7 24388939.65 5307238.572 6216346.97 13173763.47 12816713 11542444.06 5266186.782 10371878.6 2563039.368 5580671.098 3704858.339 3738025.136 3147795.099 1047309.435 4794411.531 3246600.234 4602555.695 4545605.052 3118040.843 2648836.776 4615366.068 8338322.941 4987823.958 3888191.886 6277932.845 2349589.192 2616047.755 6414965.672 4768082.834 3161317.014 4544795.614 6839709.573 2365926.246 11251191.92 15116332.71 14438626.11 12999390.08 11220286.88 16446043.74 5550470.289 3808563.884 6359390.845 8470272.313 6290373.475 9602248.904 Glycyl-Lysine 46235966.45 54235575.65 18710292.64 10997518.02 28936476.88 37704939.31 19535116.04 20351314.39 18760740.82 14299028.74 22048000.95 9785903.373 13064880.47 33221509.71 9144317.616 12257940.57 68049908.11 77230446.54 45686645.12 36052667.65 82095549.41 48505157.16 71475562 39288747.63 9120709.9 8403930.659 12152673.53 3083414.662 3360305.157 8677181.808 5680751.251 29066129.61 4433873.241 5122401.131 4871545.138 13889310.37 10272246.44 10859201.41 9404563.791 14544787.94 4593179.194 3556845.869 7407304.007 11681784.49 4658164.483 6529810.345 4825538.06 3177810.111 11806768.09 14380959.66 23414305.13 17134884.35 13374488 18018617.52 6854112.638 4610401.361 13807485.57 17934346.37 4885219.523 51253884.22 Glycylproline 1917473.348 4907717.385 1645872.041 613875.423 3505190.59 1692598.773 1875044.346 1099886.896 2077726.796 1571316.039 1086806.586 1942621.441 3373642.482 3213903.071 5159484.139 5088233.912 2859728.331 2780154.283 3352292.05 4453849.694 3152551.372 2492917.314 2910990.184 2567902.28 920942.4388 2308129.192 2398253.465 1014348.026 2344589.668 2582903.934 2842216.136 3030254.341 3112223.863 2580904.348 1300772.237 1949048.513 1166495.045 1187203.169 2004476.4 2313956.766 1334671.366 1220802.145 2580351.933 2380938.388 1239135.989 2176301.715 2974989.902 2117342.024 3150981.982 2121906.014 3904256.566 4189811.94 2562317.803 3983654.572 3221287.874 2105870.174 2490103.667 2249093.491 2477052.537 4195356.649 Glycyl-Threonine 776208.4976 394726.8631 5381997.475 237840.6174 3368633.653 1206424.531 3407119.806 1840193.417 240653.6456 1310342.28 2700337.542 332966.5775 6425734.284 2924871.465 9019500.056 10737435.22 3702259.34 364315.7682 738539.9963 388421.8295 994923.2547 206311.0376 634263.7129 206342.8211 251814.3974 535026.337 1087987.25 291647.2864 890903.4327 316015.5923 981196.7221 3576815.862 242091.9779 273678.6118 164206.4122 1972823.2 2058600.917 1760753.586 1546322.363 3604859.659 171467.5385 1081505.773 233533.8539 277322.2107 191801.7856 185051.2812 440908.7889 173362.3886 716546.4251 579327.6138 331596.5371 1528384.208 337255.442 488390.362 762880.3958 627446.0144 3131471.028 1475198.71 2004629.789 8965944.261 Guaifenesin 17365067.32 7706572.274 5772732.119 1659420.782 1934368.15 5267525.452 4853489.186 4362951.935 670155.226 522100.9052 4904023.426 801414.9086 844349.6404 1985040.504 1067814.368 1152409.816 4650353.644 3647674.061 1793351.743 951589.9635 7351269.486 2972338.674 4665474.919 2421276.364 655636.3382 452785.9275 677929.1967 156691.2919 449998.7002 331809.0183 1004273.261 476487.5029 1523077.668 1034839.237 1149036.214 1041024.611 502370.2698 1388102.097 1103620.109 759194.0774 794322.4722 535555.3025 328132.8454 689935.149 284820.8526 552435.0088 407087.6424 186132.4563 591595.5697 547576.0389 876511.2702 844658.1799 913796.5386 1085223.996 945256.6247 1056470.429 459967.3367 794040.445 671113.1597 1662243.173 Guanine 398726.2851 395312.0782 395281.6181 386886.0339 375373.4213 489930.6108 394945.9643 391752.9665 411014.7931 386100.4065 423378.6401 377761.8973 370053.6201 386162.2953 578845.9633 532477.9526 392150.099 477097.3713 1311876.533 573706.9116 391183.1929 601083.4311 474470.0183 377994.6155 410049.1719 615349.4306 4823582.131 2783952.082 582723.1929 9386384.086 1548018.073 357522.9063 2456638.855 9821097.105 12637705.87 462149.3642 1426231.788 2120547.824 1212202.34 1141820.382 3217990.055 703518.7126 24029540.06 11702267.87 22631267.8 28878226.1 42273426.28 6158690.493 3721097.924 2018953.452 446016.5822 382304.1358 5642710.462 6323483.713 3371012.634 7325378.824 418440.0819 1375514.724 9781305.768 1533135.245 Heptanoylcarnitine 979953.7137 1157490.605 395818.3594 1312097.68 3464596.607 845215.022 1384237.506 389104.4723 576354.2548 593111.5285 233332.5498 197670.8066 456367.2551 453211.4021 1064930.357 680631.4194 902444.8373 1031844.573 519550.9051 1874089.37 606487.4266 406996.7981 553025.546 327517.5057 331915.4509 412933.172 773207.674 191207.6969 410468.733 729331.65 297900.7249 1130180.552 938718.807 650777.7665 845088.847 214995.7674 240236.1008 353703.7222 310603.2896 307171.226 189728.2417 161144.812 223664.0134 229081.3808 182990.7884 221145.3102 210282.6861 144077.5657 19955192.15 11184026.29 1697082.545 8990812.735 26930914.54 22962130.79 1911671.181 3083545.234 1151507.846 1075649.915 4879650.113 621820.5841 Hexadecanedioic acid 455707753.9 59687419.55 110266167.9 25102311.21 3609938.347 71214097.03 47199950.46 30467795.18 3642908.673 3695824.918 41281602.93 76862604.74 3249906.441 12744154.38 8186117.342 9418531.129 47649385.1 74584868.41 28138511.59 9998685.364 170625095.3 13764365.41 54413654.27 123702948.7 4013839.864 4227284.031 2439044.678 1809248.59 2966374.838 3327002.057 3447808.47 2134602.134 4559849.282 8030479.029 24976558.61 5270405.562 1971004.857 2768157.25 2770978.305 1960826.755 2638260.772 1868566.647 3296744.731 2499011.373 1652955.641 2471522.896 2817988.177 1618030.518 5387066.962 6839522.037 3599407.892 5229087.674 9750516.029 10192084.71 5004887.287 5805652.56 4463637.847 10812391.81 7363110.303 11929891.47 Hexadecanedioic acid mono-L-carnitine ester 8819297.905 1849932.354 1923084.691 728255.7554 400116.9765 1876392.028 1574054.928 2560678.552 357163.1676 184323.6214 2180873.243 434398.797 247032.7188 258404.2774 1002159.291 1088059.81 2558277.371 8762433.623 1224881.725 224588.8142 1812317.874 603804.3276 1271129.848 6673000.739 339455.2302 612010.7721 175844.948 168801.0362 173759.8196 213437.7529 432801.0201 208014.2915 234219.9953 790861.614 1180422.887 222504.0436 252353.6012 568903.5914 208643.0113 221748.4304 164841.391 155049.3538 202193.7948 246838.4138 163409.1614 229044.1292 335750.4164 130456.9445 197538.2924 382963.5292 612333.555 391231.4702 293238.1831 670824.4318 777173.93 649811.1641 262456.4 545964.8049 408658.6122 452332.0874 Hexahomomethionine 8638830.453 4704408.625 1365287.008 785019.7642 911763.3975 2460569.555 556953.4646 3230026.586 349034.9996 284408.3348 3529772.862 101087.5909 584071.3767 2117889.9 251777.9676 305548.3645 3897835.393 1791185.968 2575005.704 313686.568 3477621.933 3208944.446 4885190.232 1447465.065 175380.6649 149845.4452 119145.9664 127475.6041 212060.9446 123396.8358 200997.9004 106066.77 482126.5253 373366.6383 430046.5134 138062.4636 146830.5778 1424542.069 259766.9939 171676.0386 473788.5566 420126.9822 135898.6432 309922.6229 109563.476 132611.0464 147090.2576 92949.63504 97808.28787 212914.7804 705744.5314 339935.0626 373436.6476 514478.6579 254085.0697 299053.8134 109609.2085 408954.5593 337476.6548 604045.9902 Hexanamide 23001420.14 44178814.16 24947398.3 5717354.858 19814111.86 13163881.08 4646081.276 4438799.688 4970291.344 5968211.258 4936960.742 4193711.973 53430329.85 42327504.39 44174987.04 54700605.02 18537192.9 24345384.53 84472238.07 9770396.515 4652227.674 33276413.31 40567793.61 54670305.94 4980222.438 5293588.045 7606606.725 3223022.765 4990397.149 6834102.745 1454645.512 3968905.921 1807561.95 2724245.607 3352173.179 1892794.988 5120188.274 17481098.24 12770944.19 15140085.08 5791991.747 8044655.523 19778616.58 9171306.509 7445065.458 11866315.95 16423205.2 5736767.295 20534396.27 11521856.86 4175616.078 17064173.63 14384784.23 12963274.72 1960961.985 1938681.283 3093199.268 10966563.44 1950947.416 4872668.472 Hexanoylcarnitine 30256368.63 36927873.99 15746992.41 15277425.18 31970866.89 28282475.06 43360990.5 12543254.51 17594399.54 14386197.39 16854744.06 12491448.92 11539187.24 9956320.999 10055895.43 8438666.39 14519562.26 22970577.64 24123725.78 19323167.76 18040117.39 11916209.37 17162643.9 8813994.896 9920977.972 10884697.2 38096777.68 11515259.91 15632975.22 28884210.23 23938612.61 33429663.77 24319617.63 28227203.75 52654855.62 8613842.098 8782346.353 16080220.07 20029171.77 10165429.29 12959652.44 10544116.67 1599545.067 8187534.565 3919224.995 5188361.657 7457631.394 3519455.23 79289851.2 136040335.8 20849769.01 134194166.3 309816303.3 245055697 28013275.52 26049944.11 18950502.87 22642958.17 45604603.22 12351353.18 Hexanoylglycine 198024764.2 92896323.27 198124910 53368968.48 216531520.4 134085078.2 370884748 288024132.7 174811440.8 159072228.9 354817708.8 61195793.04 304754842.2 291461677.6 446306108.4 461900150.2 374173084.1 171619052.6 85683305.32 76366218.25 178858742.1 76572860.09 136434673 55286241.45 10720281.99 8611723.64 19268172.14 8088667.728 7902667.621 19493161.12 256265672 160500418.3 296588929.4 61480417.88 107739878.5 143360671.5 105163929.2 163283287.8 208786511.8 103809269.1 194091876.4 90721656.96 16439171.26 43005473.03 12097834.75 16528882.27 19730075.85 7170924.795 106978324.7 126261069.3 48041973.86 205920209.2 229113103 160077578.8 154146548.3 159756892.7 120520572.1 195269332.7 313278567.5 216552580.4 Hippuric acid 387393652.8 159040030.3 221291577.1 221736392.4 389707115.9 219016340.4 112266208.3 63778359.49 121261805.3 104214320.2 76781974.81 316891358.1 173739869.6 145849385.1 126489113.1 144839609.3 24509451.01 21302130.39 143442173.6 134402561.9 27753143.32 74804717.25 93866393.39 45585004.21 111377845.5 99493306.84 79397744.99 34606879.72 58278005.18 194072253.7 18512284.18 53697461.28 28255394.39 104729550.1 121913468.8 102453743.9 112748650.8 131837945.8 81189849.24 99741011.98 45848233.52 42061297.66 91822835.68 54859694.47 123418123.7 198482828.2 199725146 58946839.36 486382262 542391044.4 552714255.7 1029927168 403625574.8 633523420 57203911.48 41326240.1 82114100.9 248982775 59953059.22 162419777.7 Homocitrulline 2574965.243 5778127.848 1825705.273 896959.4866 4054730.469 2530192.296 2293501.398 1274051.948 2935819.722 2551672.245 2901813.509 1714285.436 3248104.392 6906101.952 2954837.91 3406181.566 4181545.032 4243944.658 3066406.581 3771118.56 5262180.818 4485891.678 4400698.743 2454966.868 1582503.307 2998305.041 2360654.614 482426.14 2443294.966 3820377.012 3636864.851 2984102.585 2244268.402 1933716.235 1474188.634 1781811.76 1224740.59 3138213.439 2940189.12 2432205.997 3367973.925 2376765.493 3135582.778 2208658.937 1129373.065 2381135.178 3045691.839 2837563.678 2542594.94 2253134.105 3177621.855 4392074.825 2194833.598 3443076.243 3268723.672 2273717 3279913.398 2329422.541 2225168.138 4272356.659 Homovanillic acid 3035867.561 9205038.706 10214317.29 3169294.728 16446312.97 7234142.723 688726.396 499825.9157 2161617.648 1573584.327 784951.3739 2588238.641 7373754.96 7919207.92 5282398.532 7082171.863 1335126.392 763104.1701 2536869.322 6208760.151 1412323.496 800709.9361 1410881.168 2234931.635 3032447.642 1897729.222 1102268.72 1153815.222 721297.6801 2672243.516 924643.5932 2207371.249 1211324.062 1252149.875 1289973.344 1325919.043 6535597.784 3201608.276 2843543.931 6199009.748 2051560.298 2910158.012 7553926.883 7791056.129 3916128.67 4718471.55 8566406.781 3440754.043 9508110.787 12491825.02 14941157.59 23498912.13 11463327.63 15012702.15 1111801.145 939320.9399 1721115.394 3705355.916 1279180.83 5120076.787 Hydroxyacetylaminofluorene 4115505.199 8698492.471 2212653.969 2314539.809 1674936.77 2869426.926 7039459.87 2310159.203 4591789.457 3670207.79 3002249.84 1686164.206 1425343.529 2084560.95 1207906.937 1602588.227 2848842.554 2517543.875 4569736.724 4125319.331 3562571.528 1434839.889 2751123.7 972893.193 2931744.985 2496819.932 4062718.518 1362303.399 1116795.771 5605812.659 7322672.548 7072053.607 8565046.983 3495014.223 1504174.777 6972221.568 5044320.327 4119523.737 4466201.792 4431507.136 2128807.953 2548215.137 4422901.971 3186112.692 1809259.784 2884149.244 2933926.14 513038.4658 5589183.523 2810887.236 1753103.091 3511125.122 4745531.694 4578285.682 6530273.33 7851400.427 4237022.782 3088083.709 6558262.178 6358498.714 Hypoxanthine 1746117.832 1640074.949 11279740.21 1744905.332 1757584.346 2400902.598 3138659.844 2014333.33 2419889.828 1335430.563 2606205.586 1642350.873 4380863.454 2857764.459 54351355.85 7293301.198 42598753.39 1012545.617 94424725.55 53587463.98 1393523.738 16338962.08 10101356.7 2658074.916 12594387.25 10344766.46 112439465.7 72846989.45 11027348.78 208453890.6 47823496.89 21694266.93 96082023.74 100594618.6 119712248.5 2800293.706 55194147.25 254710412.1 82684645.73 186907839.6 170537060.3 63404807.05 437441018.5 254495483.1 449900977.2 528891957.2 694651613.8 151412076.8 302391892.3 58908055.49 2556252.764 8668296.753 103696659.4 136179868.6 277027737.4 563977821.4 89436294.65 34153336.49 489197926.1 59752607.35 Imidazoleacetic acid 8983166.917 19818602.64 15355216.73 10250771.89 22871807.28 16928687.03 14419890.08 9503022.441 16581952.16 13149767.36 17687128.9 10959147.87 26282646.53 10636058.7 19685709.45 23234843.58 17005041.99 27464883.22 29383570.56 22838276.46 30088003.05 14566771.96 28349132.85 11845117.51 17509552.69 14913059.07 5080977.973 2732792.945 1763920.626 7402039.28 11199101.15 10091116.38 10540631.95 6650499.33 10504858.43 10065885.98 17446597.47 24883169.79 16015549.56 20774001.8 13920414.34 15880411.05 21590378.85 23476504.1 11450134.58 18266419.67 22780874.7 2852622.98 21691771.5 16155208.02 16794756.94 25825466.03 22740039.32 27078306.59 16690228.18 20927644.66 18475563.93 17237887.43 15502853.07 30085799.1 Indole 53491008.77 78861241.82 72558980.23 65625845.15 74611329.86 58284415.81 62738486.28 34965108.64 69131779.55 61603353.31 47015521.5 82553773.03 39031659.17 26533348.23 67863327.38 76779217.69 36231012.57 39919977.21 68893565.22 76647880.91 50145348.74 33170506.34 53869871.22 27939736.47 152256983 142644361.9 56054870.4 34184500.23 34274120.09 81725136.49 52047523.98 88181604.94 59824779.62 103389218.2 65106002.47 58804831.06 80060326.13 58545950.52 50947014.01 60630788.46 39093065.72 28062458.01 207336067.8 97493399.76 90666891.47 119411318 158856406.9 64747580.39 112527378.9 86429552.48 74057933.69 136841878.9 136518574.5 138384762.1 72728229.77 76270779.76 40068999.54 72292205.46 58373293.48 94759262.77 Indole-3-acetic acid 3932516.068 3243575.35 2521533.063 3178210.349 1108188.929 3491355.989 3786672.517 1563164.297 3613523.919 3006327.296 1385974.549 5153156.734 1473721.504 1279578.535 5037316.425 5165529.143 1043491.302 1623165.249 5398671.879 4629733.302 2009955.581 1822203.918 3188246.168 2375202.711 4581909.335 2777952.747 1003545.359 788393.2066 391371.5882 4070126.379 734332.0455 1644614.404 1945811.676 3254328.349 2374731.345 1152117.39 1229912.342 891034.6203 708676.0993 1123313.431 734515.3401 433537.2156 5810397.41 3471778.654 3232957.177 4735619.302 3719285.187 2344993.384 5242277.156 4374851.258 3222340.036 5588001.517 5758574.986 6769263.335 1286625.494 1676977.261 1479198.331 5403097.738 1191656.818 2616402.836 Indole-3-acrylic acid 3017583766 4056887798 4058798072 3600446402 4173130687 3207452936 3208526270 2018241448 3718239721 3121521322 2405497570 4479746301 2239625172 1691938593 3926734846 4216084974 2158782052 2274948349 3723651649 4452203687 2772448974 2000183994 2992445850 1732413536 8270864741 8377250653 3800724248 2438663430 3023597462 4295857292 2786004342 4598895947 3291370331 5491847960 3631356929 3452380990 4300006412 3019766526 2650590507 3414960111 1920000422 1599078521 10882901111 5453107164 4527635354 6261972569 8866015475 3811693385 6306715037 5082917708 4463482633 7060867738 7325669342 7520182483 3894181191 4208373488 2295890960 4480190350 3440386296 5170473957 Indolelactic acid 149133626.2 190991321.6 107893705.2 88406611.12 121019707.7 119438168.4 63626827.02 53335392.48 79358943.01 64462029.18 68854862.04 66647446.5 138790132.2 104458480.8 131280906.9 137525399.9 115944026.6 134865584.4 161346195.1 161970707.5 181206874.5 104899317.5 163278628.9 131238967.3 105359200.1 88773971.7 67350203.36 13711753.29 15331473.11 114128459.6 25411131.21 55131253.79 35855671.05 37986887.31 33373567.49 40244583.74 81285562.78 60278215.21 46539213.55 116317254.1 37549489.56 32451913.21 109911525.9 142742581.5 59606177.62 89557183.53 88916606.14 40735192.41 250226316.6 273807879.3 170074791.4 560062180.9 261634035.1 344080284.6 35871872.79 54537950.54 34505099.55 139599364.4 62060269 127543193.3 Inosinic acid 619549.4655 544827.2812 536383.9281 430743.1206 537864.7801 550057.1587 594025.7188 402533.0545 514093.3758 403700.5526 491251.7838 371052.716 617336.982 438032.7406 611269.1545 580571.0646 673836.9401 528734.3343 476438.4694 707668.73 458698.9295 479018.9667 482864.4925 411299.5746 463623.7757 513252.3423 485578.4758 513902.2999 430251.8162 419070.5945 435848.5475 537923.0364 579994.0527 373616.3522 435381.9321 453294.9181 26864738.01 91011656.5 97572822.35 42125224.99 11433795 48511154.41 552762.3324 1840351.956 386432.3401 640347.7091 451814.3772 7626397.843 1167063.677 690042.4865 500362.9446 749736.7585 762638.9393 722645.6387 542816.5548 644814.7697 484075.7895 712430.4494 628799.4908 682151.6856 Inulicin 1745575.751 1541416.737 529566.5783 1221815.629 134938.2975 2035100.747 116841.0172 103472.4477 134960.6714 99379.57046 121262.0311 3238964.267 100951.5287 99959.41926 107609.5255 104190.5993 228319.2488 913488.312 2264096.058 2033756.38 1903865.736 913943.8586 1812490.56 2798815.884 5571746.054 5569510.063 3929443.03 2539227.035 4283775.484 6297038.77 86211.37172 88773.23792 100776.9298 3397478.044 2196610.494 112389.1814 104105.7119 117775.4997 98888.90488 120461.8796 90744.64563 80554.08853 2198993.866 1325068.422 702557.0034 1820213.693 1940583.999 852120.5665 2198046.671 1927333.04 2052410.167 4296104.028 2758588.57 2244887.471 115572.3635 134000.1318 105900.3864 1593539.828 115461.2789 123105.9752 Isobutyrylglycine 77994789.34 54724195.07 171519048.8 49598707.37 123516111.2 63194376.56 189993456.5 35020103.08 110718370.8 78504411.13 47285903.61 20009292.76 276997505.1 108170410.8 202280816.8 208468874.3 87276973.01 92439477.19 53740650.37 63894254.68 51117614.19 37618758.38 52546429.47 54891516.83 25280926.66 3567748.966 53173123.33 44383651.97 45528813.26 26730785.52 35371320.43 182528832.5 112788391.4 27429149.3 59831289.73 54410333.88 20972883.51 29520185.48 23745133.9 18628472.04 16071709.92 9721330.754 15842712.89 23120393.53 6774308.409 10560781.33 10499271.96 2120913.571 105450893.3 223027082.7 75852810.22 465942269.8 346019607.4 210368415.9 70827139.56 34393454.54 116734713.3 194259568.2 160619151.8 87318563.48 Isotetrandrine 14696812.19 20374904.86 22527636.07 17607407.6 16400698.99 15090961.09 29799824.17 24716913.94 24189091.93 27784396.27 19976912.05 22406573.74 22394705.44 19631450.59 18026560.23 25452399.57 18476478.05 22997210.4 25501236.83 35387618.79 27268565.52 24568276.02 23788268.99 14361503.78 4535447.918 4261541.053 9574388.837 4204584.363 4363799.977 16803710.29 16167170.09 25820908.68 21765059.23 16689895.96 9350609.353 12588303.63 15671417.65 15910877.53 11654574.93 22005550.75 12337580.38 13865676.54 28416191.64 24379178.74 18189640.32 22267770 18416762.83 11906657.69 25327975.59 17841301.45 14901538.99 18091979.86 28781026.95 24210883.05 28071681.91 33837515.03 23783170.81 20539961.4 29008737.31 17037897.94 Isovalerylglycine 26544545.16 19548299.32 54455123.16 22383609.22 45194058.23 28226484.37 56285839.4 20408346.42 47292460.07 42792911.22 25020172.59 19890369.18 96403872.04 33210301.24 115575734.9 116178870.7 31667852.95 32498899.82 27616010.16 37424318.48 27485959.31 15366895.07 26159964.79 25094265.69 8917734.667 4808668.875 8576989.384 6380149.091 13336415.21 18522654.18 22984523.73 74773210.86 83374006.84 15984365.32 25452323.43 75365241.08 14796722.89 22216684.02 19686713.89 16539851.43 16209964.33 7951858.614 7723957.895 8874967.323 5333062.913 9818724.224 10353208.72 3734550.352 68011480.18 64356281.16 20194108.36 95954596.22 112585059 76826666.43 56657336.72 39969159.67 66700381.47 107369548.8 84146365.68 80565968.47 Juliflorine 2753996.716 707778.2266 2084999.951 2815112.038 1972782.816 1065179.015 2585815.23 3260913.408 2185125.369 1027829.011 1555760.33 2078305.442 2608299.048 1590135.114 2044006.73 2068111.13 2678980.221 2019087.208 2055938.344 1190014.347 1979422.099 1938939.599 1206944.174 1368283.939 869599.9161 1892258.811 1087514.789 1024827.379 610246.13 759234.365 2393968.727 2277289.565 2288060.495 1945139.645 867378.7904 1787887.649 3827564.197 3471020.218 2673707.595 3496934.635 4191266.181 3954934.74 2218057.294 3339400.377 3829917.906 2052529.883 3099962.93 1937235.242 2483302.75 1186854.313 3605761.599 1325579 1030272.166 2204320.3 1905642.24 1892576.503 1684006.76 2032358.315 1105316.84 1886854.606 Kynurenine 149298296.6 101615990 78820450.01 64329622.94 43913421.9 65440549.75 58283145.32 29022070.63 43042748.13 36078845.91 42761941.88 55784057.92 37065257.78 21129694.34 58831085.2 59128451.03 38504272.64 42942286.55 100877368.8 95155524.66 44757933.03 49663235.27 67239288.93 44433651.45 84337461.1 69553663.23 40563361.6 17318252.14 25946044.4 54907850.39 20074770.78 19580011.86 23598850.04 64418414.54 68716923.03 25556127.37 36718954.78 27312035.32 27501203.43 63884015.5 19149636.47 21775046.22 93914978.17 54666259.97 46373771.84 67948348.6 85104620.9 50786711.99 79864115.06 68952403.52 60385377.62 115202583.6 95838460.52 83437139.36 22792493.05 24905943.32 13671439.37 79856560.2 23325525.68 55257900.38 L-Alanine 24838219.75 48816615.57 86388188.1 109042693 66055187.12 60934345.93 69201902.15 24611294.28 77290003.2 71586759.13 35212455.65 62881158.27 109045464.4 56165299.22 158830709.2 83561447.29 46739400.75 21633460.44 60793054.28 135325706.4 33584601.89 32390178.81 56466108.16 37009230.97 167577338.7 154304941.1 23058062 30090247.26 8042616.941 50500759.44 24440729.69 46618672.75 37765260.58 16005322.51 23171769.78 42485865.43 20846126.33 32634594.63 27446988.35 25461567.21 17727292.67 17149243.71 77269605.48 22731241.15 35423969.18 77870758.59 79698298.56 31842469.32 173547593.8 133952007.7 34597968.65 143253389.5 171549343.4 153020170.4 56593354.31 46455101.49 57919525.25 93546659.84 107135976.9 84795808.08 L-Asparagine 8003861.909 5618385.184 13751349.41 9133308.35 26776574.95 14816854.02 18769604.9 6412559.916 12178911.68 6880515.01 9699033.327 5772399.223 19073451.04 12256588.21 48108452.45 42898118.77 22983994.95 29024614.55 18478978.81 26985314.54 15904415.81 13171979.33 13370201.76 8823143.632 19050299.28 14327400.15 4443327.511 14272225.2 5200763.74 6012973.572 6079448.658 12144406.3 12648607.91 4619866.33 5240571.711 9538692.391 7430820.442 33375198.87 9726680.395 10184358.77 8006320.596 4301169.227 14370470.26 6536238.123 5213882.326 6271836.75 6911110.411 5675601.398 36390250.99 21898673.13 20602086.79 46698895.62 32183002.04 26860754.34 10417354.2 13820690.95 15352819.94 55741179.15 19458930.99 20179596.42 Lauroyl diethanolamide 5077765.059 6187083.452 2064301.834 1460593.101 369334.7057 3735591.415 2257509.245 1950403.948 466340.8482 511328.1135 2066858.001 1190033.797 364335.4396 607060.3629 351512.1152 464945.4986 1410349.227 1964290.342 1377478.947 994126.759 5507842.263 1072593.308 2727602.281 3047027.891 556622.3208 278768.7153 153490.0908 177612.8433 205600.3053 232083.241 358617.0867 133619.9132 395171.9676 970177.4708 979696.1757 349684.3654 177101.5156 175786.4836 131358.0146 176141.5681 285869.5771 113527.1149 170477.4534 373184.6746 135491.2268 162054.9909 155966.9206 113921.4592 389368.4391 711740.1551 450664.0594 1030348.211 805183.432 788847.1353 400129.2294 174458.1344 506053.4358 855464.9123 160983.0215 731699.0796 Leucyl-Glutamate 170112935.3 96583110.42 181362921.2 44186971.21 216420532 106456868.5 101810398.4 58668912.86 56676844.05 46082673.42 74821581.36 62582978.83 128752198.4 32750784.79 249010703.2 265465877.2 59058950.54 53398135.11 117608322.5 110842058.3 77043628.2 54895682.81 80590511.3 26682095.36 118904322.9 108844561.8 75263012 36796429.7 43625194.38 100236909.7 74392398.53 127109430.1 136873647.3 78026997.85 63430960.56 155403536.2 170066719.2 82039901.66 86293481.4 138766147.9 58170029.77 84429647.1 147964878.5 121509999.5 58584009.25 95034188.07 135654054.9 48805622.44 136325655.9 101889118.2 75654501.64 144763356.4 168591047.8 152159987.1 152677827.4 150134210.6 101387453.3 114569720.9 152795810.8 217864040.6 Leucylproline 39760393.03 86318377.71 57106284.1 22265481.1 80996190.24 47897827.08 18719778.64 13027966.94 31034290.86 16494046.79 23897439.1 8343352.813 95111620.16 104452667.4 71486726.19 64031180.01 65332845.88 37052737.34 66007606.17 79111471.19 52221178.73 53409830.61 53085169.97 34005014.17 19806246.98 11745861.18 24598578.3 6687016.189 4868329.283 14617205.46 34998448.51 30321580.21 40207396.97 13579796.31 10480212.58 26281743.55 80170264.54 87905672 103236957 46272220.36 27049113.82 52909660.17 50755141.28 68216608.94 31213255.57 43297804.05 21913206.55 20694655.31 60370438.34 68800988.05 53585807.59 90241256.24 83342005.55 95752790.28 43442878.7 42579519.31 27402338.79 41302141.44 46414833.65 74687386.43 Leukotriene B4 32714381.89 6030065.925 6861112.633 3102047.435 825480.4852 5645423.346 1659202.521 3293267.248 486118.3734 201715.7611 4131428.113 7201922.692 417228.2482 308654.8421 173236.8035 337772.9731 1483587.343 2120182.078 755253.075 499211.2674 3320751.15 452844.8663 1747699.664 3536588.24 3226946.219 3532896.397 389216.1909 133187.4273 213134.3478 275175.7689 426930.7389 139852.8671 520666.6362 544124.4151 633288.1401 616619.788 314363.3697 431726.2226 353496.9576 463889.764 250419.1609 217676.474 920802.9677 582305.8207 256815.4716 524371.3296 558144.6875 116792.1863 860160.0307 633884.6844 547480.6205 847409.8901 1335069.853 1270766.263 154125.562 387321.208 750151.674 3381280.326 433753.9652 1207463.373 Levocarnitine 143346490.3 291840254 439515208 161050557.8 568584890.7 311221704.8 297769425.4 92006604.75 729936421.6 633703511.4 160806686 598074643.4 61557956.39 285107015.6 377380665.8 42901660.57 30401130.63 285267148.2 321401298.4 539955098.3 236009265.5 83946814.51 330441693 21374672.31 334763530.1 290943377.8 203554370.5 93310097.53 163111543.9 339330507.1 300088267.8 371070467.8 333889625.3 247523662.2 104478076.6 549477943 921524660.5 422253252.9 442035466.7 659779792.8 118190182.1 249566115.9 12482312.38 596220742.5 236289666.3 360832974.3 49588596.94 95192169.83 436577939.3 349095405.7 520248279.6 351236454.4 475726002.9 544652573.6 392085099.4 349502213.9 225462907.3 972173.838 400959462.9 336967016.8 Lexibulin 1276908.155 862643.2435 1070556.196 1074166.811 2193665.525 1536426.3 3252949.242 823290.6449 1824555.972 1118479.448 1329945.497 1865108.198 1419858.029 1267119.646 910971.754 829005.4897 997096.5629 1438110.995 1673179.028 1539772.098 630502.6338 1066727.219 1126012.166 1411242.914 3848708.785 1095920.439 384787.1246 235049.155 462801.4627 1353652.523 1279519.511 925125.9847 1446402.402 1832966.099 2166408.005 886254.1787 122634.5404 1754243.587 697290.723 1463919.868 703534.7771 804192.2514 2256727.503 2053510.704 480330.7419 1527602.485 1030460.099 589593.0909 1392230.072 707864.8721 1194584.884 1795873.863 755322.0557 1932241.765 2090191.304 1966045.054 508659.9353 1055657.605 1536602.095 1915156.403 L-Histidine 127961306.6 174541090 157575249.3 100846822 150677948.7 115748990.5 153030686.9 85274349.15 171515909.6 164772680.8 94152435.16 111651713.1 203069938.5 169257954.3 195185368.2 228579092.8 156057298.8 129418431.3 138731879.3 141823967.4 152850417.2 96313204.34 114117778.1 149346149.1 207583683.1 171225791.3 90509979.88 63880917.66 69877065.56 105280318.9 72848183.16 104070908.6 77357965.73 81435053.52 70101695.79 102702276.3 107815982.8 78813110.25 73972591.16 78112377.27 76453650.72 67188772.54 103026867.2 112645929.6 95337230.11 111811651.2 129665262 66540351.61 204775353.3 126527267.2 144527360.5 151013589.3 151075341.7 182344582.3 88298520.96 95162576.7 96091174.31 123121670.8 116793355.6 97623769.02 Linolenelaidic acid 5906478.547 1042948.357 1018783.115 1012165.616 1984608.441 1637181.011 1924651.293 1090836.645 1291852.157 1265489.262 1827737.098 1743721.528 712802.6536 1245089.598 1009244.902 2557439.074 2458945.845 1811589.138 1252884.63 1582213.104 1950832.267 725928.0945 1701461.358 1747732.965 3599728.27 3195308.583 789794.3201 738000.9338 381312.1921 2280616.961 1173865.883 1432650.819 2144624.954 1556889.943 2496252.343 1511494.971 1453951.816 1273192.087 945377.7806 2153554.258 1650749.16 1157192.363 1299530.816 2386198.998 1469655.257 844352.1091 1377790.424 1194358.076 1331112.421 1230994.953 1313882.362 1689288.776 1050164.783 1930487.423 1740871.114 1670433.549 2093373.466 1711803.332 1175132.675 2087191.458 Linoleyl carnitine 202086329.7 115282745.1 101393661.3 80875678.5 83112472.74 148020534.3 503453758.7 209996864.8 128091949.6 111852583.7 235405219.8 45618609.67 44583071.86 93677730.58 40468924.56 43490528.39 216588900.3 199668216.9 145834524.7 50959819.88 132269121.6 81749980.42 112671508.9 106255539.8 2812060.589 2864517.138 4271786.966 1543248.446 7256062.953 4891012.419 43484965.97 13461697.54 59528655.2 33586919.02 65076783.74 16590388.24 12182735.98 77005875.48 47256840.34 26303436.1 41716391.01 32086971.3 3805258.657 14959838.17 6234426.795 9856252.015 10835950.21 3017957.861 19023799.56 23905978.38 37644988.73 26212108.43 49535282.73 45112781.08 73540210.15 65085178.86 44192297.44 28141413.38 42867175.88 39956026.34 L-Isoleucine 435813210.1 9572954422 15550248861 8236217330 8840368193 12979551934 10573266040 11073113595 14492623088 12026090772 13987496491 1022504571 8030099615 5765794390 1605785242 12077466250 6877603937 8601180449 7515552604 9474069688 8775704076 4065673148 6677103525 6839793146 11556693968 12118758775 8112108980 3552561989 592632222.3 7063077026 5518936430 9071340443 6512711604 7085516107 5902501461 7827894594 5838799396 4052983270 4610275624 6155410124 3189959618 2979543865 10103210159 415990620.4 4395668636 7294724708 702893658.1 3368377586 10647141628 214116117.1 6548900975 8465504157 94011033.84 10081423467 7593532180 225013136.7 5947157971 7997723917 6954610199 137532471.6 L-Lactic acid 1555402888 1668047638 1571931795 1382459641 2836063551 1602542053 2723323572 758537825.7 1668762991 1168140721 1064328243 1027570809 2469345941 1366229195 1875781488 1840009016 1170851353 892237889 1861530368 3857025608 2151611583 909609367.3 1038899660 1658694023 687939365.6 507208286.6 777459201.9 244418713 263842290.1 2117239820 1510640863 2032358207 1847476562 571336076 826625915.1 2231783181 2199695672 1045171210 1859765289 792218574.3 671866126.4 960474197.9 1631765148 761332418.3 719596964.9 1281913712 1320871456 1131400813 3215244238 2163860471 1501863524 2967552407 2947464961 4295085846 2881757890 2937188013 1455527832 2046897593 2896152766 3534517333 L-Leucine 3257316.839 964197.6485 4368560.59 1058284.581 4894481.419 3308014.021 3526657.296 2903475.451 2190121.702 1979770.411 3244207.134 833761.845 2641643.282 1057903.01 5813950.738 6521472.878 1465254.664 1250800.48 1182953.24 1390521.358 776921.9409 1035206.988 1352818.821 804462.0704 1384435.781 968646.0954 532125.3734 516934.2588 255374.1284 691453.832 703819.2999 2434278.896 1124895.801 670206.9917 382147.2505 2145657.081 1298847.14 855426.4295 684071.2859 1858739.919 601473.5066 470383.2285 2598196.645 974148.6808 604224.4424 758350.963 1124912.453 600791.5848 5797264.036 2921235.346 1599545.444 4978488.582 3698212.109 5077884.235 1101859.676 1753668.422 1492307.997 2614254.443 2093235.135 4940432.279 L-Methionine 896284580.9 798280854.3 1167807172 672128816.6 1094419509 834590662 1453100402 1010497102 1462387594 1033686786 1119389264 932888178.6 1034925871 820018124.3 1486559095 1549927220 367958404.1 410010559.7 599499657.6 1339491526 483675870.1 270471684.7 437801459.5 522137205.5 929363828.1 874252334 736166229.9 462568778.3 298694573.5 731681115.5 788530584.3 1138235878 766107139.6 435609204.5 380466652.9 976236445.1 718610484.5 712220463 697779999.9 873397065.4 431452896.6 566288637.4 1201968405 607024121.3 636123699.2 939773799.3 1000626358 538941681.6 1152069044 832337125.4 707782764.2 1176321337 1195891808 1492105875 943602831 1025561166 813808804.1 1077910865 934302503 821797249.4 L-Norleucine 16600788598 9361909560 15209339296 8055673921 8646141920 12690867049 10352816673 10838987026 14186942946 11768517680 13685738793 9171869089 7878875829 5654471392 11751839082 12468098946 6742177756 8429769875 7364472180 9281484854 8595551543 3982090759 6538313988 6697502422 11434665395 11983701685 8018783927 4380032795 4700075287 6958413870 5471857806 8992012682 6453255821 7017469530 5843304155 7747086829 5819953169 4038331950 4590897650 6127828779 3174040011 2963570032 10050278138 5775369531 4368843677 7246996497 8577864238 3343785102 10463349660 7542016047 6432314246 8314020761 9748344000 9895767136 7475107615 8100799997 5852889067 7866110982 7168374520 11779872787 Lotaustralin 9524560.232 18146710.28 7935669.585 3411775.697 9366923.201 6648728.099 5952055.015 4360963.996 4645309.703 2452208.284 5279904.069 1490119.654 12034301.1 4074687.906 11860913.3 12902712.68 11283974.78 6074446.685 17356362.43 12537645.84 5979090.673 7430737.714 8865633.871 7391403.433 1113122.884 1211125.036 1246190.883 386383.5665 355332.8461 1448578.972 2050502.559 3489352.701 3609502.689 732250.9746 883483.9503 2948310.08 7348648.661 14772918.17 17988679.13 7553639.788 5440090.387 5381765.504 2835396.408 7777020.63 3091435.038 5378919.772 2593317.201 1789736.684 9058887.469 7654765.991 7990594.061 10648800.58 9761502.852 11666545.63 5249728.769 7066878.441 3665834.222 5711927.654 6401400.684 7323052.935 L-Palmitoylcarnitine 438419068.3 350316080.5 240362832.5 128249725.7 117282761.9 431416992.4 444173980.8 449145861.7 152562636 120612282.3 477870511.7 77529421.59 179911024.2 223229358.9 183860949.6 194036242.4 430042272.3 455254514.2 271779077.8 108536415.3 519730460.1 186327456.7 341549774.9 209123561.6 15159280.26 15748814.45 20205437.21 8158203.861 28579638.55 24959710.49 86818554.02 43706076.55 154036425.8 117001014.6 214167063.3 73930529.93 44301822.96 148307834.5 79548627.43 51572304.53 86168258.89 58288539.63 17474598.82 45985538.92 20176997.6 27596303.03 29840893.21 9637221.017 56883435.51 57097715.01 83018576.77 60379668.22 87696578.8 88051364.79 132150209.3 120421647.3 58172671.84 55539879.35 104898702.4 84884639.7 L-Prolinamide 581621811.8 514597754.6 507061965.8 262177086.8 266374763.3 368084421.3 375166054.2 325260491.4 404619720.5 429085689.3 313113314.4 316466338.4 374707880.5 194661911.5 371231785.7 411861985.8 209195876.4 207618774.3 358490822.8 301593984.6 356792515 268609388.3 320692991 388373796.4 229459178.4 231224768 285023599.2 272516939.6 226728612.3 277484866.8 120646953.6 183597974 134811379.9 186425286.2 141047034.7 175985093 139566214.9 131789615.3 119113361.7 152402769.4 95301186.24 93723293.7 386801284.3 269369382.9 283192555.9 361481840.5 392873607.3 180096020.8 377956576.3 329659675.5 241631341.2 443885738.3 396686303.5 427944891.5 219006825.6 184486264.1 202054952.2 299025121.7 218228706 187938900.2 L-Serine 81331510.06 234978658.1 210768049.8 142004090 193285807.1 6695543.333 206648312 131351900.3 217258744.6 163823595 150381709.6 164566666.8 223041132.8 192518533.4 2713306.522 208523375.3 172861469.6 192061384.7 168793888.9 167592046.3 153061187 158772156.7 190007387.9 137651342.2 271504350.1 48703986.27 121156462.9 96772759.1 112410407.9 165607988.8 106872960.4 62544887.79 153739666 156755370.9 86789331.78 179139929.4 100370730.5 123611476.1 96080186.61 84524893.63 86536009.39 62661611.04 18562348.73 90015566.72 91289851.87 134919905.1 175769070.9 58824205.64 253607441.7 186937356 156515419.9 263002273.9 182987468.9 233562510.4 198727572.6 183875503.8 174863636.7 234573656.2 245324692.7 167599058 L-Threonine 38300102.91 46743063.25 54838581.82 24977046.39 30332018.54 27767961.13 41617341.72 23184705.53 50765064.64 40084856.7 1508395.103 1662481.756 23570603.69 23252322.53 45460676.54 51576410.67 3345509.874 1717174.927 31977387.86 41080624.2 18029218.51 21086207.18 25125571.58 14255159.47 39964256.39 6981404.818 31544453.77 22192665.07 13121223.09 32341999.76 2936452.511 28492124.15 15036272.12 22540226.16 1211953.809 31172378.21 23553277.51 15242879.71 10869201.12 24238204.35 10447678.28 14235031.19 57652350.05 21717120.42 27246850.31 48016960.44 46703863.88 16908561.18 48131985.93 3035120.389 17429481.25 46941962.27 5019062.687 46764013.92 19168955.89 16932883.13 28634377.02 23958897.07 27504073.67 3161425.134 L-Valine 1590550517 625285042.8 1594028967 829529706.4 1236966046 1262534869 1528684048 1058738318 1365787333 1025114062 1396510467 822487715.1 1117791130 764098582.9 1378564068 1575017626 804873041.3 673529817.7 753460816.8 1330310278 847827783.5 579385033 595837736.5 788563722.9 1369808421 1185468568 1055696886 436463668 443964420.6 818806481.4 562303008.7 975495530.3 644527850.1 510295083.2 284986680.8 831358659 773681889.9 520581272.8 617266076.1 912357236.8 446434761.6 448414966.6 1484882451 734052679.1 603858886.7 974075423.2 1102112663 773533388 1307364469 665942859.2 896582748.2 1101686341 1137187415 1307972763 856406298.5 867328794 939577865.7 983154464.6 941819431.2 1372549717 Ly-290411 295993.7993 353066.3152 279084.8894 265287.4217 294303.3317 266592.2121 295219.8968 317372.5836 294841.0945 280187.0845 274654.6708 265296.7668 272605.9656 256128.4238 303738.9084 325784.886 271081.8589 3311468.071 896697.7977 392979.493 277310.275 1136572.609 1155669.057 257042.5918 322232.3437 325230.7828 284001.6503 299960.0676 326792.9023 256385.8198 208545.0248 233218.2014 236803.8779 274943.483 231792.323 233845.9272 396090.5915 257739.2332 684351.6661 277541.9276 396274.5978 392663.8537 307358.5353 229146.4272 270895.3634 261691.8989 255858.0179 207763.6226 268556.0771 254094.3962 278966.5838 292485.403 283954.2356 279290.6537 249933.3435 257396.6543 232615.0619 258183.8395 748035.6949 304309.3158 Lysine 804025234.2 708407245.9 689802537.8 370359848.7 360210866.5 498273004.9 574632365.6 456821357.6 569049015.8 578076736.6 434256474.3 438642456.1 501481509.7 268108706.4 495241849.7 554095038.8 293044260.3 281494015.1 507991081.3 409285466.1 478650930.9 371028027.3 445230438.5 519907513.5 302913306.3 290542112.5 348568581.2 321036570.8 253001065.7 386278678.1 162577573.5 238042882.8 177917809.9 249399638.7 194412214.9 229753467 189609123.2 184448137.3 161400453.6 205116481.1 130003737.2 130049146.6 547995178.4 369227263.4 400494980.3 490669537.5 545826562.4 255760038.9 522621546.7 454783626.8 332240785.2 606040429.1 533954398.1 569329871.5 290140552.9 250665572.7 279556033.2 405746341.6 293222573.1 248586720.6 LysoPC(16:1(9Z)/0:0) 679560233.3 575141226.5 543884606.3 645166182.2 837066992.3 781703169.5 649633559.6 528506861.4 461038311.9 385989528.8 601361248.6 379074252.5 705211831.6 300622400.8 330871511.9 316595828.7 390038705.1 473846322.6 508021614.8 479633439.5 425968141.4 276678646.2 370533473.3 458953041.7 700252075.9 857750142 804872014.7 518536502.1 655323174.5 591072292.1 229056565.9 274000520.7 430110760.3 270940773.2 256628664.6 489979483.5 631441505.7 471085185.6 312994119.3 544949073.9 414987370.6 254699830.8 366355527.1 402128498.3 209521489.2 308647010.6 344468330.3 133375410.4 646850919.9 486319417.8 665846561.6 882622974.6 469283105.5 669505200.1 577264838.5 543656308.8 334804555.7 700469783.8 303582517.4 535933167 Malic acid 241218729.4 509664405.4 280837180.4 19059994.17 586827184.3 213761097.2 129734107.1 14370118.67 244356671.2 194190728.5 99393727.57 90679037.24 400684293.3 762093562.7 539204963.7 806583731.1 354481024.3 329207512.5 27516268.8 571228195.3 298536861.8 40955959.46 606350306.1 7010899.314 259248110.2 239347974.3 164044764.2 132615190.7 38051239.4 179542145.8 122682481.3 140352671.5 230452608 9422169.6 37966084.12 233615731.9 92598144.98 174706912.6 28047619.68 164335419.2 39477201.9 45688379.98 182933148.3 28059807.84 23781940.4 60694886.72 98776487.35 44097158.89 1246271527 1432799143 147492989.6 661901252.6 949475577.3 1279572539 262294001.5 309980113.3 180587424.4 1051402196 608249773.6 400329868.6 methadone-d9 246082239.8 263131767.4 241171395.8 283159987 260083426.8 271317679.1 254053391.2 287221163.4 262887601.1 269055622.1 279795831.1 281350137.4 250833876.4 275853374.5 250028843.1 260250615.6 263976960.7 255924580.6 247435173.1 253851476.9 255577820.5 271918201.4 256677660.7 271568879.2 215505658.1 149392785.7 156458869.8 105367777.3 31784164.85 269533910.9 285087344.1 291255888.9 269156011.4 297041849 289946585.9 239508456.2 286680091.1 293306469.9 283494130.8 300310953 314453908.6 314259746.7 280577904.6 286313551.3 308412006.1 304310476 282254958.9 335797816.8 244760060 252825784.2 274392887.1 227139404.9 224365459 234385272.3 262402607.6 242433646.4 286120249 267698170.8 251690780.8 229087352.1 Metharbital 9705533.301 6266948.784 5831199.191 2316048.345 6254063.544 6278090.42 2735880.67 1653995.106 5185862.566 4135453.686 2728930.821 4126536.086 5963192.34 3233913.305 8137843.957 10134746.06 6428163.057 7156727.186 10581807.91 8596142.003 9322776.21 3743795.938 7165870.29 3590062.575 9591651.353 6554648.531 4017195.657 1568158.981 5158742.529 3964074.517 2319829.8 4549309.003 3132466.438 3645645.073 2748287.532 5081321.125 5227020.75 4364730.387 4588232.304 4294327.518 2749186.538 2225915.103 8143998 4888517.767 2819294.528 4629169.012 5497615.069 1295795.255 9888277.058 9942836.207 9203111.256 20621595.39 13187617.21 15199367.78 3984044.761 3511419.25 3275130.479 5116897.93 2737973.432 16455620.69 Methohexital 2540072.46 1829269.892 5735182.363 1530767.044 3888984.889 2542549.162 2212148.782 1477143.294 2544883.022 2214804.418 2042781.819 3522181.297 10518968.47 7559562.177 16311737.04 17346923.4 2438957.669 4141557.771 7936067.212 6730387.271 4094123.365 5546225.526 6980898.936 1737489.248 9170902.896 9261256.456 5789587.104 2123195.565 2977619.179 5845275.114 3374422.727 5646865.695 5709483.996 2714446.616 2478789.587 5667536.921 6943122.507 3548100.079 3538700.285 5561448.492 1552393.314 1747655.215 10561926.37 4866985.067 2850550.982 4412854.552 6662747.502 2634431.798 3986567.365 4149810.82 2220944.188 9208471.487 5869441.567 5421197.229 6807044.956 4723196.905 3023268.339 6424279 5365429.227 6762634.752 Methyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzoate 22506404.2 28680543.11 13030078.06 2821012.533 728807.952 13740299.32 3520551.652 3626766.355 803502.1167 713188.9251 3697322.612 661346.4187 1404821.1 1432627.778 569825.648 591033.5601 3371463.461 8187077.494 5224194.114 1545377.361 13827640.92 5372154.344 8773072.42 8339137.642 863831.6611 833603.8186 384164.343 346598.1827 531186.7844 483843.5712 513692.5232 291741.3964 945030.1227 1428013.574 2231952.035 582246.3356 426722.3112 781348.0923 860925.6305 584581.8394 691059.5864 489304.2447 381712.4211 774276.747 368861.3696 587536.0827 583271.5741 250643.7 640635.8939 761334.2865 1025478.898 658256.7199 1021377.921 1454916.681 594711.1956 537380.9205 270581.6926 441891.5159 581283.662 537776.6084 Methylsuccinic acid 15506875.14 8653577.227 25799651.89 6514674.608 25350787.88 12068114.61 28075147.33 4134575.865 11669446.21 8300472.448 6198337.122 3441469.61 33679062.19 16673393.51 75748695.25 79384761.09 27332822.72 20010048.89 20523471.52 34501781.39 17501737.13 4937267.371 10037777.17 7476167.078 12952088.86 11090977.48 11971942.38 3597514.441 2309598.662 26605714.92 4257869.651 34840776.29 15394141.53 4295530.884 10931960.93 17839632.88 3708209.688 3550145.688 3880830.03 3902448.943 1719871.943 1598994.38 6927855.947 4545827.973 1797204.779 3174398.493 5496199.955 2851087.558 54930845.41 50490128.98 25402227.03 78926093.2 84447192.69 65792520.3 30837795.87 16732847.62 23228117.2 45495708.22 32758368.11 52379934.14 Mevalonic acid 1913056.577 1815439.11 6412084.001 1938789.768 8393722.505 3657919.15 657228.5794 901899.2655 2395369.025 1367310.637 1352122.98 656850.808 3651174.997 6947092.341 2207266.033 2379941.671 2628147.683 2619830.065 5211527.456 7921884.593 3373042.16 3280679.026 3757020.522 1579919.576 1716995.458 1345092.416 647083.5556 602882.2253 231373.7493 1742484.842 905968.2337 480002.8734 1159366.246 1585031.44 834759.1134 1199639.699 5387557.239 7078413.276 2476230.777 2856983.168 1553379.521 1121173.398 1963933.181 7347347.269 2905719.2 3395328.833 1675070.872 787258.8839 9863071.01 5501603.9 5482901.976 18029364.63 4900038.404 4670456.956 1293337.61 2155110.278 1823142.146 3372254.12 2686531.408 3363649.59 MG(0:0/20:4(5Z,8Z,11Z,14Z)/0:0) 9800109.974 482360.4507 2023856.773 2127206.404 118983.3919 3496850.945 102839.3816 90549.80147 114601.4675 87462.87983 106731.2166 20469507.2 89547.02004 88581.32088 95274.68803 88742.85095 207275.6588 2914133.785 2908960.112 4503086.267 3987176.751 2774904.832 3427490.709 2100205.645 285138.701 215196.7882 148268.7147 113374.3629 140720.0663 2917533.613 82351.54802 84553.97269 95714.3001 6036861.25 9123740.204 105865.8431 104030.6656 114986.4609 89436.54765 148527.9068 89445.10494 78091.17884 859541.282 308120.0405 426074.5695 632457.5064 596153.9771 1523334.908 2087042.575 2495805.821 546414.7092 4748005.375 5110945.505 4087139.119 123309.9338 121039.4237 96103.50635 2050923.482 103766.6536 110462.6577 Midodrine 164717.4218 1019733.093 1074742.328 565310.0257 619876.5632 301373.2723 530665.502 147591.9089 1269039.281 988756.1903 361331.6294 691334.0793 4507142.925 906184.8949 6323681.315 7074284.442 497816.1055 232521.1404 379714.5042 3196585.581 290359.3992 239383.4777 510171.4366 350258.6831 2491561.955 1938448.54 1699559.149 354751.0696 380159.506 1601875.635 601397.2908 1102185.225 727256.894 396973.6277 588667.962 1734561.986 3368169.587 862864.712 1559043.24 1193753.367 471516.162 648675.7087 3304171.743 1741083.872 1620608.461 2777716.556 3071281.238 287418.3468 552885.6278 1067725.326 404993.9648 1881606.52 1354861.134 738612.9642 733567.7627 199618.8637 973895.7242 825779.2703 681759.3275 3285935.901 Myristic acid 1763126.367 1283384.379 779071.884 435452.8722 209790.8523 2012860.811 1110926.54 1573388.274 282609.0339 186102.0221 1691342.03 266386.101 533512.3543 1332518.778 592263.5696 582779.7211 1496432.292 2416355.164 1370135.762 411211.4801 3930349.651 1293117.802 1951926.73 1295817.235 75943.71969 72965.75614 56085.32846 60566.68708 76540.20205 53193.24844 213060.5634 57478.14068 220280.0353 327335.4495 1769140.953 67465.46546 190194.1676 491341.257 242183.2083 211881.2429 194009.7796 260409.6397 45034.83969 70937.70303 38029.27608 41399.50539 112961.9302 45966.61198 134696.8086 154519.3402 88549.99111 85317.77569 157022.5582 231053.149 207869.0883 202512.3018 50672.3889 251029.0826 281240.5216 227491.7619 N1-(5-Phospho-a-D-ribosyl)-5,6-dimethylbenzimidazole 14564769.5 38946012.38 56189895.03 13902120.39 83202680.34 36015617.95 3342299.957 2169817.137 9486643.564 6709020.706 3069021.537 11514270.16 33486136.23 44169661.55 30783324.81 32613203.99 5229892.401 3002253.594 12435595.48 23012176.84 2782711.671 3124564.645 4730930.446 8877682.678 15202278.33 14067988.24 14386746.1 3381887.691 4550338.854 11215239.81 3807914.223 7976521.719 4819820.337 5541913.77 5238783.379 3909541.608 34148169.46 12779776.13 12284564.75 28933244.7 6899300.125 10558107.06 35991085.82 34879180.68 14350330.17 23057938.85 36984587.52 14817731.89 44339246.49 61436271.86 69283501.65 106346053.3 56758632.11 65439575.68 5169038.074 4042066.822 7294414.419 16897183.12 6443689.524 22901135.64 N1-Acetylspermidine 830567.6776 746881.6114 8552773.923 3017908.905 9294088.223 3988490.821 3462331.807 320531.6037 6338486.505 5808338.788 1473070.112 2496252.808 14954498.82 14447015.89 12383670.76 13167359.86 29699625.37 26504170.19 31626432.4 14167987.92 28961112.95 8775817.733 20228214.45 8760750.579 486942.9109 441047.9898 3675220.026 1807946.87 1524239.596 6316130.899 2851114.513 5966836.033 5744432.098 6585254.375 1072844.015 4062553.15 5194273.902 8670053.668 4176295.414 4175062.858 2579099.681 1619750.606 5247909.396 2541886.88 1812567.978 2940726.938 469550.4367 1202178.152 6632915.851 6321306.526 8670583.384 8417457.058 10907652.51 9295317.328 4308646.079 2985594.749 3481712.903 5495099.313 2456132.954 6992295.7 N2-Acetylornithine 13520676.88 9865769.204 12313349.01 2461545.192 16411845.36 5232869.236 3528693.694 4431978.334 19312057.39 17758793.46 3229135.969 8366213.022 10033950.85 13715202.29 17449882.46 13686945.82 4414084.547 3546079.602 5012686.591 20180274.43 6459026.832 2678901.043 3030127.729 4050869.547 8093994.377 9850792.258 5640873.92 6616243.622 5428910.769 9035429.876 4042676.994 10791767.72 8080024.217 6109222.789 4552031.455 6907827.593 6998511.978 5605513.203 5377807.743 10034803.45 5491702.516 11403100.49 13668245.18 9708232.844 10417059.57 9117768.17 9333912.485 7378967.255 7056137.238 10104565.63 7035083.04 22544649.66 9876076.298 14960648.97 6759744.58 7062442.375 5076837.7 7800843.03 5122961.422 11616487.78 N4-Acetylcytidine 19540165.31 12451804 9948334.695 12195849.72 4438639.228 13909544.65 3739355.941 2932497.659 4019261.253 3190085.78 4335753.207 17279986.12 6118652.318 6023065.618 5009909.963 5299883.701 11659291.32 35876933.76 26096099.2 24493209.85 36266310.1 16928612.4 27496623.98 14046733.63 14483364.4 13876407.35 12450258.16 6415955.858 6949797.985 21690925.28 3318352.424 2341460.666 4846474.601 20642343.51 22121401.6 3231913.254 4436330.82 5693139.004 3393159.21 3933913.377 4920713.299 2345539.711 19807559.33 14308683.25 8011904.374 12976757.97 11651451.19 4620182.664 16900964.3 16046018.45 25518258.42 22227728.51 21722663.43 21098686.4 3431662.606 3552275.922 1963281.012 10414061.52 2657915.886 5142161.282 Nabilone 63440731.81 584465.2704 2269709.137 7728626.446 6188222.657 9249319.055 13700982.33 93892288.63 3453689.688 2858533.033 122304314.2 26363428.43 2059817.085 1476132.239 1000134.358 871893.645 4170871.82 21292949.77 93390093.33 551235.9103 37651813.11 4871568.871 14649542.87 3467196.96 227107917.9 146604161.1 532016.0158 529646.5143 592116.2191 23406411.08 530708.5943 12222946.11 4712569 6625727.469 8266054.933 9273553.652 15734893.98 18882033.57 5482331.969 2378748.813 974881.4129 21146120.08 611808.9703 659357.5096 476986.603 1120995.619 602051.1072 421794.9202 85910971.73 37901498.3 990623.5251 78417743.87 19202532.04 67626566.06 20157837.59 107093706.9 9796076.919 138442927.6 15861562.37 2494683.432 N-Acetylglutamine 14694944.66 15152936.27 18826811.55 5577436.515 26976922.73 13300660.03 32239704.41 9915188.358 19452246.36 13751957.7 18159784.8 3044930.189 20349043.92 15029307.53 38858313.34 41215093.61 17376176.93 9565698.741 11194180.72 13844190.56 6201958.571 10930420.06 11595353.06 3675050.9 4243103.403 2737039.636 1906205.524 2818749.58 1928061.534 2427946.371 3029333.665 14695858.96 6883938.68 1386381.257 1792273.085 9775240.024 7566923.907 7238670.084 7523805.952 5745129.427 3974745.303 2204434.049 3983157.584 2622066.073 2026749.903 3267817.036 3521140.805 1653690.747 19394301.27 14799451.34 13784597.47 23040291.52 15061368.08 18623020.9 7442024.54 12541534.39 9920418.165 16211358.89 14808496.92 12876784.76 N-Acetyl-L-aspartic acid 7775337.477 12088089.3 10217187.55 8906916.438 13390894.26 9142723.336 10012270.14 5329972.848 9924577.598 10054412.97 8590399.967 6061047.499 10781869.44 8199416.813 7284460.134 9614080.582 5311919.081 6346419.228 7344359.282 13345916.16 4260721.969 6714013.588 9743204.259 3592147.943 4007264.887 4278492.55 1064068.946 2217371.185 494510.7623 4663667.012 7997589.415 5374824.229 7270671.048 2162895.279 3565043.294 6704343.427 3826568.613 5318680.59 5727413.641 3522536.164 3737788.061 3921624.798 6292889.287 2916067.491 2921135.626 3842847.838 4593558.983 2873764.039 21470703.98 15172703.52 9490873.58 18443513.17 16544927.56 16678665 5661242.342 6538170.815 8816224.568 20480478.43 9549370.618 9857434.958 N-Acetyl-L-glutamic acid 4884429.232 9220902.421 15673397.23 3559350.881 13129874.17 7213085.024 8225830.369 2945365.396 4447277.099 4387625.044 4647240.661 2119514.33 15552969.99 5699015.41 32480509.76 33561584.77 6557602.621 4407045.624 6205910.65 22473998.73 4238955.853 6494806.95 9249329.707 1381471.362 15632548.41 15431099.74 10447609.25 5042423.761 3167387.835 12085469.57 4328556.256 14986878.27 4739102.031 4179484.161 3399934.969 8454377.17 7015306.35 9096130.127 8624896.148 11804605.86 5318570.203 2806472.42 18508748.6 6603792.068 5265368.9 9566205.876 15004502.18 6208570.169 26312422.55 27641223.82 10088110.29 30715417.55 43916737.57 44572599.98 6110120.533 7823152.965 10427087.43 35565512.25 13167017.17 24885012.96 N-Acetyl-L-methionine 13767832.99 9563805.537 19151615.73 7067490.719 23414120.62 13618218.11 18850511.67 6874781.33 9847642.373 8629331.582 11557624.87 9814559.047 20900021.41 9980796.304 34408699.3 37755409.35 5953623.972 7669140.521 10204590.47 26776565.58 6390880.276 7508778.611 11435655.25 6651233.8 8409568.251 7277451.126 8465586.723 1650176.408 6661027.159 6730572.21 5777186.249 15671048.76 7975034.811 6529123.656 4109210.195 13998239.07 10040903.93 10728036.53 6598823.599 12254072.06 4410581.122 4217605.043 20146455.68 13696948.93 5995023.729 10134702.88 11908549.95 5370129.257 40182726.9 24181632.66 16764199.74 41517164.8 28474436.94 37722696.66 8107116.324 10965123.41 8777695.603 23466859.26 11773567.1 17429239.64 N-Acetyl-L-phenylalanine 45475009.07 29468196.56 68108624.19 38971060.48 65228866.84 43223229.64 51101617.42 13952840.04 53520605.44 42342708.16 16945123.65 30137013.31 106246231.1 25199457.54 104111780.9 112971636.1 12160706.79 20074731.38 15539693.39 33026642.01 10770055.44 8941678.693 12934362.59 16499257.04 17522644.58 18097814.63 16908051.53 4923131.452 5977191.827 26098094.27 17858219.11 52171506.03 42465633.41 26281697.21 20449028.21 57126237.42 25218837.62 18896918.81 17812802.89 14858090.91 13785765.75 6678677.388 11987732.1 8785224.234 6137899.19 11053683.81 16122731.13 4493388.825 113408869.1 78774031.76 62030354.54 131137184.5 98616345.54 115178354.1 33865255.1 33589525.09 54030195.57 78592377.38 80127565.49 57129234.71 N-Acetyl-L-tyrosine 66657496.96 13817263.45 31429642.84 12374134.03 12099016.63 27657275.61 54695578.73 42529249.29 37196726.29 27674802.45 53829649.23 5696762.341 15044727.27 9095412.769 27614329.93 30145720.11 7297168.609 10153849.44 13480818.67 6412587.836 9293346.299 11127096.58 14074007.58 14481706.51 12342217.34 11691271.26 2915774.944 868616.694 1378373.385 7204501.873 1816263.937 8048199.073 3100943.724 4652875.873 987701.9942 6322936.089 5318714.179 5413044.715 2537668.089 4790163.737 2779399.751 1654662.509 7256170.174 4156339.794 3793998.486 5702896.11 6338823.259 1186645.333 22303539.03 15534978.62 15141492.18 32648050.39 14828408.92 19740458.06 4083271.912 3829594.326 3853361.738 11573857.05 3227094.87 5794731.313 N-Acetylvanilalanine 1642109.722 851070.5901 4675968.186 4260001.792 2498907.89 1369396.626 785854.3866 402231.0478 1468808.57 641194.2577 562569.1927 3243319.94 6592726.952 1469718.549 12742264.93 13520981.53 936914.3692 1098385.185 2917486.761 7868786.36 784161.3592 1919053.264 2431809.593 852182.2727 2312809.896 2242471.854 860788.731 479119.77 441978.607 1392807.286 343800.6431 1050341.967 537079.3994 484002.756 463607.6016 762734.5664 1126719.311 1207001.416 505898.6491 2264010.508 530672.2829 416629.7058 3255758.407 2149445.074 989739.4083 1918566.694 1641326.777 667688.3302 30155350.58 22815809.15 3619920.955 34983169.29 25628755.29 24453065.63 1147483.965 2200789.463 1947313.124 14675887.21 2751572.505 2399093.288 N-Formyl-L-methionine 6838640.112 5127979.46 18264983.25 2802674.157 33564590.88 13010867.59 40804766.62 21865123.21 15568954.84 11028872.77 29586093.35 2137857.545 22903878.46 12477923.94 41937148.95 39638313.13 7199962.297 4592879.67 3650626.351 1973441.009 1776074.101 4734094.079 5438354.554 2052048.776 925257.5977 2050574.939 2106883.922 1488615.771 1023209.404 943522.8274 16489628.08 30394284.81 19817456.11 1351435.126 1347307.596 21163230.72 10080965.32 16392693.67 16600868.17 28163229.03 9638373.785 12150518.92 1130963.625 1257796.748 848092.8693 903795.6074 1020018.894 643350.515 4892426.197 3041081.975 3469969.348 5199953.587 3038818.633 4347997.149 8213917.706 7572418.976 8060636.076 7296452.597 9259570.706 18308630.71 N-Gluconyl ethanolamine 21832673.56 23644232.36 19608015.31 14048679.94 31485489.59 19050501.63 34504775.18 11571954.17 19126251.65 25813542.03 24460071.36 16323430.77 21133293.31 21555264.31 25077334.87 24574455.82 33170080.1 24334443.6 26570255.34 28665615.95 22623984.25 12716513.34 22062166.58 16813588.62 45435829.87 27769232.56 16566922.35 12323580.81 11967616.35 16648334.01 18845900.51 17524184.44 37244053.18 25121881.9 27338572.81 30159093.38 1282962.977 33062586.45 16427859.44 30260605.14 15941005.39 11899414.55 35325736.42 32806887.92 15434266.82 22073955.63 20902195.61 6902667.045 16251613.16 15549440.1 27929228.5 31599831.23 21217058.52 26701210.99 26072724.45 22744012.93 17451015.74 19654287.27 25764758.99 35046063.39 Niacinamide 710259022.5 504230090.7 738498570.5 383859037.9 539892989.6 565884396.9 616867545.2 594681922 819529900.9 606072916.1 1009448117 391096711.1 663543369.2 431449461.7 545233112.1 456999230.6 466997236.2 318496283.6 367795429.5 792464476.7 463243198.9 278635242.4 315728290.2 639073857.1 643933639 351430910.9 506323406 157077829.2 45154084.29 265604342.6 240529757.6 487780941.9 292018413.8 162991698.6 186380026.7 287407892.6 397568342.8 492647142 618048561.4 300691818.6 342552829.6 209843748.7 407720676.3 486285969.5 308071221.2 428821491.9 265677963 304412096.8 628505549.2 456961835.2 560595598.1 732820162.7 553048335.7 491421163.7 396451358.3 380642839.4 390675030.6 469111336.6 313709375.3 373413685.8 N-Lauroylglycine 984157.1481 469219.5896 603767.8661 1876445.355 405076.4553 1011190.397 910786.9045 1477234.877 1309626.888 1101114.214 1784186.242 1509365.168 280996.9027 4074495.751 1563989.299 1588323.913 2578684.935 6157404.473 1489912.304 622419.4105 2333217.615 1067164.667 1306454.94 1470508.536 278389.5817 239609.5324 652560.3085 474864.9512 672111.8719 405943.846 3184622.746 469020.6266 1692923.403 256080.2719 937156.1259 323390.2747 690565.0937 1115951.362 1006277.243 578839.2722 928276.7325 795777.6023 505495.487 259622.2695 344388.0558 238317.5445 318556.6301 167567.2997 229741.878 376368.8933 229637.6793 378508.1348 416488.5307 297979.188 1330369.491 1135715.714 724445.3544 734372.888 2357294.628 3279298.86 N-methyl-L-glutamic Acid 8705409.285 26708210.63 10477868.28 11717840.99 33280817.81 15686485.39 14226735.62 4550310.428 15097756.45 13391467.07 5040054.56 9368147.22 25218361.78 38597190.86 16467448.09 17549664.04 19387609.82 14333725.93 10165190.72 25342366.05 11127848.96 7429557.655 8784072.749 23018903.3 9886378.737 10501436.43 5794228.349 13750247.26 18030189.91 14515426.95 8262493.939 19191825.99 10896767.77 8779730.542 8025958.136 10964218.93 26682199.52 10577760.61 11776434.87 17205544.49 14847923.92 11703203.08 12013833.4 31471329.53 23664503.48 24775847.63 14239522.73 6075522.146 20747518.75 18867993.99 25813382.11 16707614.04 17883298.38 24872615.15 5814717.002 5631568.352 7548362.931 7141611.435 10676141.65 18129068.51 N-Methylmescaline 10238829.37 3978171.28 7183725.443 1376345.733 19669206.29 5561905.331 20315384.22 13172683.35 6469485.066 6263715.278 17930671.04 1937224.661 2857430.188 9415343.608 8182714.061 6887817.719 13401314.07 4397236.802 10643366.73 6386039.921 10087915.47 4626080.382 7749494.955 1175203.314 989892.1519 643660.2745 1889356.363 499811.945 1093712.545 586869.424 2875181.727 7684689.001 3643938.287 1815393.279 1375748.592 6052883.979 5074391.446 4512472.542 4075225.223 7694925.518 7304098.919 5656325.79 999311.5423 1252227.134 519422.5091 767162.5687 921269.2309 368782.4406 956976.5644 2915263.649 8563492.748 4538036.646 1762435.119 1490934.829 6715575.325 9171625.824 5198498.965 2231644.028 2471789.466 8807085.407 N-Stearoyl tyrosine 24629359.97 14135443.19 10727614.14 11271837.44 9977105.415 13455425.03 24849676.66 19222031.11 10765487.2 9957683.996 18624084.13 9767215.113 3900275.445 6708698.182 5917019.994 6309806.142 18710766.37 23270203.89 10417526.87 6260340.247 18698611.4 9779650.036 14629431.68 21236872.26 1635263.679 1173252.07 1453964.11 1793174.296 1835947.321 1949036.863 7832856.816 2336505.086 7939936.362 11374293.24 5446290.775 2478040.46 4263533.45 11937060.46 8559135.477 5917077.126 7304541.134 4851495.789 666777.842 2893517.717 1788974.435 2578553.992 9360192.831 1941473.43 6196600.557 7073354.429 6646713.467 6013887.345 8549361.232 8563268.271 18781841.96 18334867.78 9917391.663 9796237.591 5249996.007 9170889.087 N-Undecanoylglycine 34904733.08 30498505.22 33583259.04 37869127.42 39307257.15 31097216.66 32551586.32 26071369.82 31632883.93 36345917.92 42227886.39 35068541.88 35746277.29 28789039.24 54665632.2 27513970.34 29839425.96 30498126.81 40326225.23 35790593.93 33957554.25 25558825.29 35412178.38 26896282.84 32274888.11 29068783.29 24538910.32 21376204.43 14265110.58 34079556.15 29557037.21 44319677.13 287203637.9 36847074.98 29910256.97 28148337.27 36884256.2 31064141.76 62410403.25 48642625.97 30066187.1 27754352.49 31288014.34 31574649.96 24982155.19 35043635.25 33550316.48 27409638.26 31516667 29234708.41 39476907.74 29863396.33 34452954.16 35526454.69 45960061.99 61769415.32 24781666.34 30177376.57 46473149.61 38092077.73 O-heptadecanoylcarnitine 5736951.88 5680941.921 3398483.2 1291025.173 1142145.826 4651015.513 7132446.592 3434489.153 1945719.097 3326742.109 4829606.491 1575686.376 2786296.758 5759136.544 2099319.744 2595849.816 9277406.865 8234123.203 3261934.148 961171.1718 8761036.611 2030348.849 4894342.963 2723643.194 1481851.761 684200.5717 839045.1722 573704.8533 683028.9725 773186.4231 1200915.151 1433994.992 2633762.139 1394210.826 3192287.895 1066626.248 839938.2215 1692616.144 1478916.903 876481.7905 946463.7427 575361.7298 924409.0993 1000497.239 614599.7358 757212.8662 1634123.014 531651.062 996558.3731 646090.7245 839392.637 830679.4312 865609.938 2406822.016 1467569.328 1116966.738 811438.2319 808939.9083 2127800.426 782364.7142 Olanzapine 8258116.321 13674275.86 22253630.95 79193177.78 36566348.6 7570916.186 9297725.984 60309630.32 125640874.9 2496433.404 9374845.2 4139585.116 15544194.54 20316342.12 16126121.62 38670223.33 20060247.21 102821566.9 123693812.3 16163923.02 27767485.42 32836302.61 72433025.89 4767065.418 25479544.14 14415040.14 48408975.71 8101219.271 44662804.21 47310476.69 7807259.612 41286642.39 54827628.59 7811714.43 2643761.873 27060864.42 72062599.19 14154284.61 87418096.47 118342807 45650512.72 5145973.527 29082227.69 4995183.559 11123599.19 10267397.34 9662408.137 2646432.097 25949665.53 39472109.13 76167184.9 30645479.56 35786122.32 19166758.87 35167468.67 16871112.9 25728059.69 14399945.76 46151109.36 74094858.75 olivetolic acid 7009973.812 1296855.613 3016737.533 220699.6627 157700.614 1769480.797 1548204.552 927209.2065 107591.1246 102594.9628 1304826.13 119115.1446 223160.9239 199817.6894 205491.1504 330928.4035 1137579.046 664723.7561 239132.1918 152498.3529 2347789.709 238820.9863 1133035.349 569099.6104 300870.5324 289556.544 153570.1951 184526.8088 268261.7864 111338.8186 105375.9144 106364.6795 160794.8469 96676.76355 176147.6028 132566.0738 448332.5928 753437.4861 286880.7824 305101.6696 826506.8428 99398.16347 127460.5618 145026.3695 104499.4615 122076.3835 139121.3551 92665.23136 118765.8812 160309.1167 118148.1211 210149.8531 117161.1498 359383.2659 113551.3609 132645.7101 102671.9298 127385.8766 110856.3268 359580.8393 o-Methoxyphenyl sulfate 11779640.43 196537.3869 469277.1546 3886411.254 860095.3647 3757452.469 459222.3221 3530939.17 9247824.725 16464488.04 3164655.209 2238269.481 2301479.131 2145678.948 268018.5607 361676.1901 2148267.419 470927.6602 5609368.321 174606.664 257328.8225 414400.1046 2113091.682 285827.7214 196086.0529 242315.3564 208273.6632 310268.3817 273826.1965 205100.3128 3061485.321 6505088.971 993950.139 12840873.27 43487530.35 11068893.52 1092040.027 383353.0559 748791.4679 546126.9938 433520.2227 325175.0508 389213.3091 1292045.83 241914.1453 495839.5715 277549.9812 2640862.895 249813.5839 6105877.396 39055414.14 3350630.065 278826.0694 1161854.681 4208288.904 3013643.363 703105.6671 18907039.6 1921121.871 2745318.776 Ophthalmic acid 3998516.203 4598736.526 6983891.415 1272082.711 9382635.113 3869825.837 1755943.451 1149707.138 2692853.995 2603312.327 1371138.095 1829629.443 3534383.609 2038535.683 20022047.9 20776470.8 21446433.75 5267800.45 1186226.807 5957644.437 8663872.582 2225404.737 4330322.206 609814.6216 1162437.897 542483.8755 1244538.607 620521.5378 520100.4594 3290346.29 14393941.03 60387088.87 64397420.6 3769428.25 10149850.92 75957106.91 4044740.536 5826656.122 24769632.99 3201488.811 6487801.881 20244874.87 4047870.154 1302475.724 1368068.286 1463530.712 2856140.29 1422352.703 6159000.116 5470477.713 2781351.362 5132794.401 5758947.913 9529967.334 22415803.57 17558438.56 5946377.306 5670573.047 52652683.43 3954677.871 Oxidized glutathione 412344152.2 737501738.7 482873778 221318922.4 1069295744 573265065.4 720580399.6 327645973.1 317608354.9 338760543.9 379431585.5 181968409.7 1084376815 631851460.7 1097805399 1086445324 691100035.7 277545419.6 197617666.4 743591847.5 340339670.8 260231245.2 293193894 154957745.1 31715792.98 30071603.4 118662773.8 42811710.03 45058893.85 231735820.2 419070307.4 2208053462 626114207.9 276957608.8 217153760.5 768018520.3 389460053.3 258928235.4 565411977.3 358341124.9 347758669.5 339992664 106363880 184838318.2 122582523.1 148700155.7 169510603.2 170219046.6 1335170377 974518629.7 550278257.9 541474215.2 835181749.1 1258876416 660565652.6 750111171.5 462301901.2 470596032.8 1003308573 552695061.6 Oxoglutaric acid 4731831.471 4213385.484 11148075.61 2210619.767 19512864.01 5899656.12 2652176.494 2518189.25 2047623.555 1790176.951 3635564.871 606838.7317 19307847.51 16958305.17 31509179.84 40227392.85 16638548.56 16484701.94 14013152.63 20277726.76 16475648.95 8036325.408 18089454.48 1938467.099 31079412.65 30246798.72 11904899.51 6177233.74 5287589.129 27103640.89 7655536.065 13566968.71 17985534.45 8774942.178 6673158.29 19225240.67 12995806.32 20083125.19 12258250.14 18469757.41 8515499.952 8641271.837 21991150.66 3613214.413 5237604.5 7931639.087 14679555.55 4507813.06 39860169.33 42372561.09 16849490.4 65844206.08 40465219.97 62600709.06 23736479.82 22803908.99 18740574.07 40575962.05 26477311.96 48816744.88 Oxybuprocaine 1151638.118 1504540.844 2126579.119 667333.0033 687857.5072 673605.5925 906200.035 600233.2165 591559.6463 794076.7732 868847.3238 2875891.68 984777.938 1040595.687 3223097.392 3813711.261 1285359.321 585531.3535 792989.737 2841915.441 602173.2167 440370.2949 453100.4 7733789.88 31985334.29 29907330.41 11359353.28 3931882.392 5665572.578 7014909.938 526046.6158 673283.1047 417332.7971 961329.0481 2816534.157 2566196.405 614862.4742 466992.1965 329120.6385 578317.6967 457884.8804 423496.0879 4844224.977 1225252.766 1161208.237 1693672.318 4952246.026 1386729.62 2039116.145 2193490.524 998385.8656 3071457.417 4266979.48 3405750.634 1273072.042 542994.9224 2928529.815 12494402.3 1030404.046 8862739.522 Palmitelaidic acid 19812845.42 3880952.617 5604699.551 4418982.861 8988803.446 10184217 3912496.335 4315859.949 1868529.89 3056293.679 5599200.026 8162650.176 1149754.636 5502677.825 1205813.849 1255985.404 20300839.39 20532127.31 8715587.486 1261702.633 15717063.02 5332811.644 7960559.369 13587716.23 1592017.375 1079384.93 1266536.546 808339.151 1012834.9 1167816.867 3177349.234 1733369.302 1271646.82 2198778.971 4120144.976 1624106.258 2061594.595 5952411.436 3829534.633 2832284.295 3062974.036 3765846.04 2386821.304 2868252.317 1088228.377 1053375.948 2592323.631 2095616.395 1127819.463 2004048.975 2407700.674 1166594.206 3146953.391 2805881.709 5008630.502 5395308.535 6607336.882 5577596.448 7132652.702 9954364.672 Palmitic acid 2332615.172 2403895.383 1488008.158 695194.5688 667050.1645 2301322.347 3204164.849 2559444.799 902303.018 800093.9556 3182459.147 791612.5287 1180619.649 1985419.167 1393512.285 1629349.259 3446703.319 3128820.698 1837051.621 614270.5637 2605282.81 1197146.562 2353373.141 1467099.465 128650.1744 104517.4521 133852.1686 101580.6142 313855.186 128784.7554 693187.9478 312823.6971 1098533.993 990154.2141 1461988.37 475312.6706 312650.3778 1145879.311 652066.9088 588766.7949 679431.4896 445645.0806 213525.8801 391405.6569 253118.188 351294.6582 319686.0556 147102.3684 428227.1624 689365.5122 500079.7134 462150.1566 598761.8561 462641.7639 894817.1268 803991.1892 436654.5128 528770.698 917397.8161 596027.5486 Pantothenic acid 55000743.4 77359018.41 99945021.9 59004390.32 103678184.3 61669683.68 82824255.2 21114292.07 66866316.45 54873664.77 31027415.74 57199876.92 74489572.28 62194346.42 131215672 134199746.5 59007825.06 60447748.08 133582597.4 263757062.8 74216381.21 53687976.54 80330298.94 53954404.45 277898751.1 265583209.4 163902544.5 78144964.24 77413347.2 227474733.2 73507098.41 88226627.48 72441539.79 132714380.8 89241000.22 117790124.4 81884248.76 54654678.35 46327596.49 71197010.88 35163478.32 30814153.43 204213233.8 128560620.1 75021942.31 122639602.2 138603050 70180088.72 279409298.7 179998373.9 132166753.5 239881243.5 298557247.1 291793731.7 99729841.27 145742878.9 94676788.46 143206079.3 124870903.1 182571136.4 PD-128042 29946782.09 9444371.137 6182952.933 4771615.773 3657969.104 12506948.11 15027162.87 32315141.25 3194243.93 2572748.215 34195502.14 8054039.007 1888045.213 4496799.659 881034.6582 1133161.213 13401646.86 20380163.06 29142122.71 2648947.199 34796328.04 8837863.835 18661537.37 7738938.695 48280982.6 30832904.93 872218.0992 539801.2863 1388435.696 6707878.185 2966908.975 4201982.851 3865501.055 3833578.709 12704170.54 2858805.766 6191460.7 8965033.563 4370618.385 2159402.296 3012427.389 9416268.895 1000070.927 1488319.542 1222553.826 1460790.451 1906872.931 901560.5347 25006890.96 10289250.59 1168017.807 17701381.33 5698353.901 16419101.88 8320395.318 27111341.25 3267388.873 33906598.61 6162977.332 3485908.423 Pentadecanoylcarnitine 9155381.538 6596046.28 4518586.383 1772006.563 1712862.796 8984302.992 6985081.303 4632971.609 1545179.966 1156888.453 5794016.718 1861606.713 2807403.746 6805557.522 2213886.065 2213103.581 12429113.57 13317266.62 5187095.38 1509368.527 15449096.46 5078745.845 8130427.686 4738155.458 708669.4293 847447.4461 398277.462 394065.8307 554357.0009 476455.8967 999945.7333 426506.2515 2409521.411 1168480.255 6464108.141 572509.7859 587048.4409 1511575.395 475328.4258 727052.1898 988119.2962 1951752.504 641002.4433 534487.2803 375522.6194 673369.6157 840267.5039 378192.175 579414.1131 786921.2962 613180.5663 572712.1007 1356614.762 963406.2062 2379527.182 1588850.88 1549514.071 424151.696 2954381.677 1222133.195 Pentahomomethionine 18838158.41 23707810.55 8649475.572 5922558.77 4013776.167 9669314.116 7535754.24 8805252.97 3533212.856 3129595.419 9557950.087 1651997.01 6935704.027 18353055.63 4782450.477 4686092.706 16544161.02 19365663.73 36045893.03 8642886.886 33283886.43 21198294.67 30147695.99 13070325.98 173385.6213 269685.5763 379161.6662 154033.0497 557758.5735 743055.3908 2445372.445 1082140.416 3075206.521 5365693.453 6250181.487 1469820.136 1073374.811 3646093.486 2170147.876 1229490.301 2519665.232 1007141.633 257207.263 1835429.182 536973.804 775502.0399 628314.179 182835.0365 3115642.965 3271645.011 5289550.436 2448706.47 5130846.483 6944637.988 3349827.679 3102335.73 1196157.223 3710233.881 4838528.747 5496189.458 Phe-glu 58928379.61 52727965.03 58949179.86 15355631.02 63484024.84 37182075.65 35201703.55 17015284.36 26970594.7 20073004.51 24102867.25 29755432.94 52470518.99 16244776.11 103097728.1 114611087 29230048.48 25399652.05 52407881.52 62592176.26 41925674.1 25129717.91 38869133.18 11672978.56 96122393.21 86874788.34 41511820.18 19178817.63 24898477.97 52513815.1 24776444.33 49548259.67 42887466.13 28445937.19 26845980.22 56209554.54 76170009.95 42608424.09 44308393.89 54889185.14 30085421.58 31445310.47 72025650.28 46978320.2 28908508.14 39756590.62 65109695 20432442.35 67480065.56 50823115.43 37065886.41 71822866.93 83337751.18 71947867.42 61662562.79 58189267.33 37446423.88 52650994.49 52321126.35 71591570.14 Phenobarbital 46166100.97 28442130.32 22292653.49 10582933.7 23591714.17 21954204.44 19614046.26 9980039.978 24321451.95 19178914.2 12176005.06 20405171.26 7320105.815 19834729.48 37233494.22 42698625.24 5286051.973 4743343.308 20326915.01 17680766.25 5797236.963 14619788.23 19559931.44 3012924.661 4218344.078 4530028.79 7971096.6 2771973.308 4883085.235 21344669.71 1727703.019 8441385.044 7399899.723 8529269.836 4649955.849 14973726.57 5725894.106 6471558.638 5699956.319 7120103.387 2534052.857 2151205.854 16213555.74 10273868.29 7099889.316 11814053.66 11260088.88 7751794.788 37092001.77 38258498.36 64519908.1 55098927.01 30538813.45 61420359.74 5071751.265 8835144.999 5641787.305 31083707.26 5016290.64 18424418.14 Phenylacetylglycine 63763922.48 45240163.31 35450080.09 38317522.33 38420121.41 61398048.27 81488188.73 46056576.71 60125215.92 51440329.85 57920202.45 52533740.87 21671588.27 49771380.03 21295172.57 23660106.45 22644530.86 10331503.35 77597650.89 37889755.34 26406781.02 36225325.34 47566580.39 6674342.443 13855257.57 12321157.54 24912359.15 7819408.653 13327826.96 109542555.5 32894720.17 40297793.19 64660313.26 24840666.2 10815723.76 90532222.19 19618786.96 52569354.98 34509451.2 36177779.17 33634436.39 16330098.96 28796408.39 24256712.16 16338641.03 24623248.55 24373318.59 9610326.938 57911759.23 38004285.56 71264972.51 45795940.22 41478767.29 51561883.91 30637121.78 42029965.81 24202127.02 47921908.05 17092782.76 41973753.02 Phenylalanine 6861026008 5013466143 6465398737 4232942336 4238877655 4996436850 6090137628 3428799899 7009730188 5936040029 4328401266 4874180788 5041435803 3400619568 6927914046 6909292218 4721759126 4992514218 4444636901 5547182335 5168388459 2857994770 4327963758 3322755717 8671771183 7328561611 3612179457 1636800062 1656894805 3741256955 2850749783 4690364192 4484212512 3044770854 2794858108 4766363404 3637461689 3512353366 2999965781 3427826966 2159665519 1638949780 5631047889 3538543108 2559395119 3699921404 5093460559 1920679063 5794457631 4117834477 3761111123 6242485068 6479048995 5502067765 4411069653 4040665728 3526440439 4491280495 3776237917 5511162011 Phenylhydrazine 4159406.526 5929484.506 8881535.77 8052172.074 6099869.133 4856129.287 4677775.341 2635522.582 2872372.074 2259871.715 2964572.509 2614070.753 4117902.46 3531262.819 4081803.387 4473674.056 15959761.25 31479152.11 15309220.42 30955700.76 6702895.483 20880323.57 21292295.74 15303794.21 2088636.248 3433783.138 7008354.299 7808844.215 3756711.652 7595177.677 4116770.726 2402038.406 4995363.791 6791093.4 10648716.27 2469189.531 18123619.72 13621322.83 6360151.333 14795453.76 6092995.626 5619432.849 13962776.39 19785769.41 15296456.36 21528340.06 28280504.34 12319103.15 22606641.2 14195532.67 14483528.63 19497924.32 20691688.19 20853086.51 12593395.24 11555228.13 8054380.982 8701706.813 11854168.8 5541836.406 Phosphoric acid 656029926.1 368543888.6 667110943.9 765324027 809153456.6 611206691.8 340769416.1 560065034.9 1268120290 1284757737 558392006 846435822.6 932069163 852534147.2 528502239.7 575928000.3 917900960.1 988406259.2 888239264.6 668981044.1 572217350.2 1219290821 1256703272 363409866.1 184470730.5 174218526.1 113316763.2 132602205.6 91688741.71 279724035.1 639814635.8 313698817.9 740937368.2 362367141.2 242374060.6 502969790.5 220879393.9 226839958.2 476550465.2 185267799.3 141735675.1 242094317.8 112686665.1 107617267.1 125519323.5 186261614.3 148868393.8 102313599.6 715700647.9 619575353.4 903091803.9 722295565.6 477129735.4 805140252.4 415079879 579632848.8 552403002.9 706461427.3 755884987.3 500906560.9 Phytosphingosine 163310.8461 182363.8738 308544.5845 354253.35 265689.8397 364005.5345 271308.0264 280179.0099 388976.1511 174608.911 197677.9483 366557.3603 167354.4002 163657.7835 179338.0626 311109.595 271214.3009 177967.3102 388481.5828 400695.8679 159582.0528 142509.6014 265579.9902 400889.6129 595212.1588 544812.289 301892.0891 160145.9358 163745.5964 191235.5112 163472.8036 372931.105 354700.8533 273417.607 344129.1425 252649.5731 570558.4358 304438.5977 253297.9524 913468.3201 241795.8376 150072.8416 274997.5412 262302.6612 323974.0491 196712.177 357648.3197 256585.7318 285812.9672 331226.2687 472435.7316 606097.1347 281953.3617 475278.5422 435142.924 323342.9938 296553.2719 295951.2555 264263.2253 339628.2132 Pipazethate 1414636.695 851462.2946 1093937.115 646871.7745 1331353.692 1540181.02 479982.4213 952929.8472 1268094.483 1375965.036 1120843.94 719732.1786 1455821.088 709381.7204 803389.1436 1335553.73 1042847.166 1143128.174 1384490.879 1130517.597 1032830.147 799566.9838 1199195.189 995114.3491 1501384.906 1596793.607 601577.5526 584825.6613 370834.3543 1024435.907 663425.4224 366094.3851 749701.5728 775224.0739 3668293.556 1422391.506 968802.0958 1953222.683 2214609.789 1287359.881 1486939.882 1499474.198 866525.9604 611611.362 581370.7187 973246.7114 452245.9717 335046.8124 498473.6546 859298.4101 651732.6877 1080765.109 636801.5762 953821.1812 989427.6268 1367108.959 1141303.603 938056.3605 719681.2736 2287822.083 Pivagabine 23176179.57 9604111.508 27330606.56 9160544.887 24745154.92 14429993.49 33729007.12 21569067.46 18728513.55 17233800.71 22718865.56 7484821.638 47670063.21 26633842.52 84271600.36 88521246.51 31922778.44 19867871.99 12169390.69 13712274.19 14641217.34 7476278.283 13851343.66 8561354.66 5236679.721 3888076.406 2757460.483 2264608.876 3169058.052 3799835.09 14723545.09 17387975.98 30585621.8 6736031.184 7077776.386 16015915.75 8616222.57 15483550.51 18172024.3 12610127.3 11056564.54 15318731.06 3294109.801 4274058.443 1151950.011 2053972.984 2113156.045 732006.6443 25454925.17 25747423.34 14495923.12 41886118.04 51405768.15 32697760.27 17164778.41 20747503.97 23746395.8 54037593.8 47458413.15 31703231.93 Platelet-activating factor 13251324766 15993385177 18893209842 12179119200 14360454519 12783340489 24116168476 14640557304 19761305415 17556464394 16737209777 17259537092 20704252630 13535363142 13329853320 15687340922 15840726969 17576032872 23190504012 29196328307 17156769226 12264508491 14891290008 10603653384 8964508994 8985945006 15849944983 9923818316 7964259403 13209263448 16700378491 16738520901 26071693840 18344983858 11564843378 16932954521 7422896606 16134830127 11725696774 13665576742 8880441278 7588156911 17470078335 15650449502 9924726394 15260945298 17011885279 7761816331 16450125817 11592924968 14446288355 15302751736 19504943810 20909746233 19452143452 19161214863 13836578161 14303273891 21423045593 15732568262 Porphobilinogen 4814440.263 21656236.6 7683260.692 1883235.805 9280940.787 4522063.659 3003600.425 2008165.751 3911818.761 3114754.628 2675933.726 3042686.471 7406679.408 12050609.41 8990460.292 9865050.165 7609263.404 4300410.687 11031835.86 12080827.56 6258021.824 4437000.793 6724169.229 6075702.439 4024294.884 3706429.495 2773122.267 852279.1268 1628920.501 2606270.748 1987245.314 3035378.609 1899163.003 1733458.848 1430774.331 4356510.808 3870507.172 2644997.846 3756124.915 3816815.231 1969454.023 1064187.558 5903684.514 4990474.807 2243703.791 3059370.494 4293315.086 1846878.879 6772282.736 9818156.263 7689126.611 18851159.28 15013215.76 11509751.57 2703426.078 1828058.469 2946346.316 6104629.753 2354823.685 12522343.86 Prohydrojasmon 7012477.955 4841735.804 5471405.577 1260889.184 16226620.1 7708338.532 114242517.2 46113657.09 11471306.27 10353356.97 53654829.72 3503681.501 3742505.647 12694311.9 8687788.142 8258937.789 32039566.7 2243588.881 1200252.468 454232.7946 8528401.227 484678.9709 3222886.208 1705505.469 1195384.581 1150076.937 759460.1547 207350.7739 317216.0447 258772.8387 13120521.79 5847250.563 17610226.13 672075.7882 1291898.944 12549143.4 4744961.131 11138334.37 14976532.41 8501634.455 10342519.81 23463906.57 303978.4331 267578.3763 244026.0646 248025.6677 324525.1393 177570.0367 366522.9693 324580.7605 364983.6577 740856.288 443361.2874 321701.4151 11877458.16 12726391.03 9627620.96 3655936.724 12613307.06 11946523.22 Proline 93316669.51 86065211.35 182535267.2 81016624.4 113915851.3 73359407.05 125058148.9 59796700.78 135661800 108553130.7 90558668.76 126929903.6 145233835.9 99760617.69 240669982.1 240381721.3 56762216.36 44642257.24 100470661.3 201631459.4 59114108.04 49376369.01 75769300.49 51239515.27 330514076 263273330.1 125081218 54893974.26 56379564.9 133662186.3 47697596.96 135358306.2 69715638.03 40558781.14 35175174.9 110731563.1 93262337.79 66331343.1 67623443.24 99281874.9 36346256.73 31449083.82 211058759.6 70735040.09 100903346.4 142255278.8 182114818.7 63590681.15 216572569 158242618.1 77197969.62 235013460.4 192080424.9 239204316.1 118899300.8 95348158.46 83598246.33 107143833.9 119276543.6 88079288.68 Promazine 340301.5077 146323.1425 42412923.66 160539.8907 261757.7106 144879.2867 212160.0943 160661.3435 173031.1597 129525.7859 204532.5033 1458407.037 60057399.87 23956458.71 57576407.45 52690797.84 13593366.86 14640553.12 27255838.47 22945305.55 18334383.92 12694819.46 19449199.59 21475346.35 378944.268 371149.6084 390123.6766 256429.0416 404386.5567 398983.6886 139679.4818 280038.3257 229294.0908 147663.1468 203525.2995 281901.7321 455246.3926 233768.9244 213930.4799 222543.3959 306023.6469 241685.242 400609.6964 409272.5966 400916.1946 481159.3433 609753.6426 244469.6233 132260.0911 158402.2372 169260.1441 150979.0869 138323.6242 321828.3288 269093.3064 156440.1355 127268.5709 146045.8164 142310.8901 254585.4267 Promazine 5-sulfoxide 778402.145 4303671.973 10767876.85 210459.7443 303293.1409 775323.2137 712896.2038 843518.0946 194841.0388 307714.8862 862400.1068 360899.8009 11929035.69 13355248.65 7227845.694 8969742.047 17319059.91 10668048.28 13447501.98 8415020.558 12670179.56 8774645.687 15971707.21 8163646.535 392129.1245 786958.9406 166239.4161 156228.5713 164945.7302 220347.159 1511298.279 176952.25 2337547.119 260188.4913 800939.0683 548854.9359 142176.6288 1009724.921 976820.7132 568451.4423 575295.3477 193629.3077 363412.0942 306560.6834 142320.3418 227682.564 188970.0146 128395.0775 161174.4694 366303.999 368354.3579 246381.5234 207230.369 233817.8514 607889.3602 720926.5054 477492.4417 186103.4089 912946.962 381786.4366 Propionylcarnitine 113450262.9 269118095.6 102510265 183486935 210510473.6 130155577.8 238618938.5 48634105.5 240082439.7 188612103.1 57205544.27 115683543.1 54483776.18 40296249.05 126545501.6 130850738.8 42325526.76 66915328.5 120225791 106293165.7 61235601.82 61665318.75 80547976.98 34814277.4 663217329.2 691306600.5 489616119.4 266427117.3 248427754 655592670.5 551137274.2 421844044.3 841644777.6 373963563.9 167579332.5 1077083463 151908174.2 132195983.4 199875822.7 203143125.7 73943944.36 141804425.8 534462988.2 119937654.2 229858716.6 337546143.4 408151929.8 137572384.5 1305435534 609889128.5 90786608.7 370502563.9 829572291.8 1446142162 528541122.3 489273635.1 323909491.4 448748151.7 523270848.2 332736720.9 Propylparaben 2149313.282 2696388.699 464526.6592 286465.7701 270801.6801 427232.4747 215734.725 445359.8747 256642.4006 183236.3863 598551.7447 198340.8091 412125.491 383162.2863 346243.544 387117.9526 590613.4741 485425.9393 494596.0732 405663.0576 524325.9922 712987.3576 979744.2993 412895.6571 298398.3292 230551.5189 193251.2291 198590.8465 301471.9021 252167.4923 233182.5268 182000.2561 206152.7282 192208.3117 224835.4857 219914.4403 230279.678 322033.9988 257546.2459 305149.3644 180838.076 184419.0414 242356.0141 252415.607 185043.0787 244303.4135 220352.3815 157546.0319 187655.4345 187971.5139 228858.4878 250346.3057 228627.1185 478756.6013 224780.0281 496042.0334 415803.8843 185521.3179 266776.8941 688580.6679 Purine 8959993.538 10990235.97 8692391.274 8908950.626 11635116.48 11038751.74 8020382.996 9318071.488 11928892.79 6932104.792 9464989.152 4826756.766 10063099.13 8155913.179 12284373.1 7091583.243 13361954.37 7235385.147 7545448.162 15367156.51 7632542.566 7231973.481 3866327.071 10933545.92 6956106.434 5594331.875 8229338.239 6658157.812 3012567.041 8479278.207 3680570.578 10897474.95 11075954.29 5563719.455 9785100.282 7286538.269 7084686.056 12503895.17 8647646.417 5811790.407 9261365.91 8364405.712 9421261.082 9604926.03 6445053.228 13828324.06 8721878.418 6424779.387 6893476.5 9282059.001 10839742.11 9127539.725 9192309.598 8261517.218 7903906.066 6228168.671 7540140.332 8733472.211 4531387.974 8026436.486 Pyridoxal 5'-phosphate 19406420.14 8991824.324 3988164.89 3546904.582 8544623.696 6129369.243 3839157.869 3469083.603 6640913.105 5640294.386 3488215.895 4048686.971 9556082.852 9611803.899 14832787.56 15973907.62 2506081.003 2499535.065 1475598.009 7488563.492 3088872.436 3017363.915 4704551.113 5924206.922 4415396.12 4118896.52 371395.0399 399650.8238 596082.7229 8404436.194 178409.5946 3235752.798 5333150.612 2693407.453 1883095.493 1763335.37 908365.3202 3511436.297 2433452.093 6763424.441 1077860.927 636923.4087 3457336.277 260741.0981 373639.9769 378847.3507 1558034.98 1190963.782 14584150.72 16276130.53 5155760.501 22206852.2 26318235.64 30856865.36 2957970.865 1734154.704 4392953.654 38463535.53 2387280.696 5286947.765 Pyrogallol 4280338.351 2048436.087 2062278.961 619385.9395 1823849.896 2189624.045 1916921.89 2394777.22 540253.604 265204.0664 3094587.242 639128.0153 468750.6892 640726.4895 502480.9298 478353.6302 1828141.474 6385842.596 1649325.716 1148375.996 6038513.294 1220801.894 2859633.716 536934.6073 1148026.686 1119848.21 1531929.747 1349228.965 1124319.05 1190193.908 1489019.544 646830.7435 1374171.314 1404241.152 2633514.121 229820.6849 611245.8207 1396137.429 1094568.205 484250.3961 1285066.08 453032.7062 1954712.319 989577.9 406650.1775 856839.4321 1253409.688 368111.0901 553220.7613 618888.7469 1826993.808 656846.277 443640.8356 912643.4685 857925.9639 776333.9158 172134.1894 299177.3959 768094.1088 1683374.296 Pyrogallol-2-O-glucuronide 808958.9871 1432513.826 17638543.55 580486.2054 8093882.076 2782201.034 2309231.131 4138495.046 10499258.33 6831113.291 5595768.796 8673520.322 21237610.74 9202678.319 65041134.66 66963381.5 1297587.867 625355.5259 562704.4849 20637544.82 509981.8558 425724.0568 430910.2734 1173248.059 37365240.57 31735425.57 15419683.37 5045451.097 2600993.831 21527302.07 2458803.458 14981176.72 1005178.305 6714890.952 751026.0494 15117688.42 20830587.36 11402771.77 4644623.362 26504257.5 2643819.674 2501195.346 42277047.78 9598598.409 7934357.842 13474472.6 26110887.15 9857814.539 12931978.88 22273001.88 4098775.389 56763819.05 33251541.52 26005641.53 9550898.895 5937350.482 16797065.39 30381261.51 10933670.7 26901845.97 Pyrogallol-2-O-sulphate 1771994.049 459013.9191 35601783.3 422580.0618 292599.4823 743905.6798 297858.9295 686856.6095 300250.2905 851970.8439 1121029.974 3039402.946 6027146.87 849812.8735 34056278.1 35879241.67 260902.1724 1970816.024 643665.2221 3189928.946 1230318.466 1428808.582 1978423.954 216362.5415 5351049.945 4033005.115 2517927.31 879525.9547 1214601.915 1236844.42 603062.5957 252462.8888 261745.3772 2196170.847 847029.5127 242580.8519 615989.6144 555998.2043 215942.9195 1466311.481 233736.8559 193074.9896 2902509.433 1651762.658 1791070.797 1799340.828 3399353.567 2530581.958 6906516.398 1693420.032 1016641.989 6457713.539 2938490.782 3051408.224 292503.8982 275140.3696 224141.9475 5435386.264 243355.9856 747021.5349 Pyroglutamic acid 140603899.2 496050188.3 305890228.7 218819743.7 194948080.2 301347370.8 539780744.7 202304973.7 629990365.1 451868110.7 302667190.1 266454894.4 448538416.8 414818022.2 93315742.91 566428381.7 480640662.6 509363593.4 445684212.8 438330359.4 369779360.9 232505617.8 551741025.2 225435982.6 652923765.3 674742825.5 179470154.8 132724845.8 293607921.6 286119157.2 256814402.2 242780508.7 252408409.6 262536222 242406308.9 471746733.9 157862549.1 264858395.2 160701679.9 132053521.5 120256028.2 88213502.62 420234016.4 121828125.8 159320202.4 355366241.9 302997387.7 121841618.9 722575026.4 284181002.8 257320064.2 508061382.7 411369288.9 655494328.4 553546746 405724498.8 255132347.4 381178992.1 728836659.5 244592342.5 Pyruvic acid 241270780.9 478548534 273301693.5 29167226.8 573999505.3 193784396.6 138781116.7 15153025.75 239460356.3 196250509.6 97242801.04 96238161.4 381788589.9 726154524.5 521670033.3 723367815.4 342995541.5 328558275.4 23042906.97 528667223.9 241936377.7 16963934.06 553994913.9 21232807 247260975.5 235637945 170890531.9 76009199.79 94838917.54 195499896.9 130864017.1 171189715.8 224402625.3 44094708.65 50974815.41 244691346.9 140529317.4 170649930.6 43867328.6 174244987.1 36463067.51 35954336.58 187100908.8 85402326 21459779.94 81935164 144830343.9 72513075.39 1211740569 49944566.49 128981280.4 628640804.7 915592648.4 1240987349 276371423.7 308150571.6 227489203.9 973535092.7 570969916.1 397550697.2 Retinyl beta-glucuronide 2792042.195 2821645.559 3692009.373 3138143.85 5044082.416 3592509.258 5214499.166 2223889.571 3143649.705 3143843.562 4320000.269 4764281.21 4563950.945 2908860.286 4082674.41 4203672.167 4161986.83 3962763.334 8397912.366 3638594.945 3568984.968 5911593.772 5918566.976 3618395.832 133449293.1 151255966.1 6630443.95 2031296.638 2024818.846 3396829.448 2983819.678 2735754.261 5145132.924 3121657.925 3521389.695 3980475.207 578505.807 3410214.199 2258718.62 4758874.703 2113050.912 2233861.895 4469710.117 3972848.471 2180807.167 3792355.407 3088760.956 1371950.122 3802618.485 3045951.202 4556573.826 4323476.403 3485580.096 4567915.24 4113848.736 6231437.2 2800611.736 11353299.6 3420506.106 5205765.967 Ribothymidine 8104906.02 14910429.5 8028329.554 4097352.264 18484131.33 9588722.703 10598714.76 4875358.251 5893689.088 6219922.593 4715467.242 4700019.988 8375234.509 19093601.83 12884219.95 11799425.9 6987449.897 8069993.32 9502752.339 9187199.057 8642788.811 7994799.035 7442069.134 6093275.825 10005528.8 12018500.53 6208607.687 4908483.294 3950494.609 10482181.57 4782037.989 10179882.9 5929925.727 9315445.302 5976539.077 9477104.152 7434052.6 3722762.933 3446995.938 7334890.255 3941061.958 6902263.786 6679302.436 5427029.586 6245612.085 6073585.664 5998838.599 8020042.117 13174820.67 11236870.48 10600418.49 12189179.2 10636245.94 16044839.64 8903501.408 12847194.65 12144065.78 9725746.173 13024770.52 8094171.447 Rizatriptan 7132832.382 1846438.533 7981853.918 2531049.045 15052255.23 6546158.441 6268304.255 4070484.308 10483595.51 9204665.883 5030004.151 5784162.8 11896779.26 17758614.71 16168112.36 16431971.47 1496853.019 624048.8323 4984850.445 10128019.29 1396230.171 1644114.828 3075619.427 1505541.3 5182221.697 4605157.317 4387399.99 858316.9249 1401978.926 8270416.839 811072.5761 2478743.763 1745710.351 4024600.077 2450665.633 9491393.28 7271357.96 5604573.961 2773744.175 6012304.818 1445473.177 1858520.746 6987359.408 2019028.222 2637543.478 4306705.007 8484057.365 2000448.627 9648567.772 15209151.45 15974570.17 28426223.88 14004707.85 17321598.16 4965719.211 2862429.605 8758003.56 9603097.553 3588384.059 15777829.37 Sakacin P 5952672.374 3993215.339 4160194.765 870731.7283 3808681.96 2393179.521 1236688.101 667306.619 1792334.413 925828.808 989745.2076 1029934.229 3731245.565 2117266.037 7025740.431 6611862.649 2254077.917 4414102.403 4124328.628 5228930.102 4110934.09 2193558.664 4345460.704 2134201.468 3805561.902 2793766.91 2108231.674 1222988.784 960469.5579 1974283.921 541827.6121 2655939.205 747410.3418 636240.5284 885896.3379 3818391.146 3760005.855 2324656.804 2611643.985 2606329.828 788811.7033 810832.6114 3719204.278 3534977.096 881567.7941 1850510.054 2643601.091 471506.6689 5104006.153 5468726.773 3317564.977 11096636.02 6645383.71 5518510.456 1064328.621 711442.7849 1856867.915 5290014.646 1656190.047 7968404.412 Salbutamol 16166219.81 4637559.781 6791563.06 2301360.193 7296946.876 5566962.924 11156813.18 12006196.83 1812689.609 2054858.445 13799037.35 2601170.053 2466110.242 6652828.607 4775694.271 5371229.732 12339879.51 2881467.688 2881166.196 1596378.68 9372645.983 1902044.068 3612965.265 4315764.906 1700203.936 1508170.609 827321.399 596297.5319 667696.2773 863477.1775 6205299.223 2094053.072 6901679.671 1820285.1 1675755.996 7782135.543 9165249.286 6012050.04 6631500.682 6576895.106 10897766.18 7641408.318 1040442.911 1296385.07 812376.2067 1022796.196 1226363.079 505183.639 1050027.908 984364.1947 1177788.642 1210912.91 2355430.308 1756596.597 5132633.54 10401280.02 3096847.27 2278940.838 5341074.506 6202241.151 Secoisolariciresinol 15164989.64 5697097.399 4039311.494 5237257.269 19083445.12 16094016.89 7087769.12 3737205.057 7022899.578 16428368.35 4099174.021 7383440.938 6405574.742 4491686.467 6607168.243 14359744.62 19202646.87 5690956.055 5623216.977 15406348.9 5510974.56 10099471.14 13846680.48 12527661.98 20898400.63 28823312.26 3740243.636 2105955.265 1929866.965 15564759.08 4994579.827 4431406.847 8286317.576 15535242.05 7014461.609 14170146.54 313841.2913 6536895.555 4151972.561 7793303.714 3876063.669 2943315.69 15574657.05 4676206.17 1445183.59 3850311.854 4729449.735 1837006.209 12965148.76 4242095.065 8178941.32 6591678.884 3893761.166 12573401.77 6169480.913 5384218.49 11686582.07 5100883.65 5135803.112 18160248.08 Serotonin 1879247.982 9408098.081 21262885 4900793.962 537509.7771 2636927.304 2054687.006 399870.9513 1934605.356 1071184.897 1338418.031 2704877.576 1722342.539 2378179.75 1843627.98 2742477.86 88725208.5 971205.9905 4680924.059 4571229.869 9318845.984 1387749.591 4897689.53 1823245.499 3786233.893 2880507.264 58096992.21 33607732.89 2378049.567 48930192.22 1673997.846 1348907.316 7376637.116 14847204.24 21227296.3 1053903.508 129744818.5 72128072.31 42642927.66 72181149.91 53356169.73 16894202.01 110471637.8 112155701.2 82326752.85 98852111.61 166928348.9 25101563.18 150358301.3 40317326.77 9867527.053 33146671.96 44214739.29 66594359.93 73364387.99 34220568.57 2484705.575 2043648.526 43070089.92 4562473.31 Serratanidine 690793.2169 1177670.192 2339452.699 500013.9918 1773089.478 887107.5572 1437204.92 1381867.327 1375076.883 1164918.222 2203181.422 947722.0752 6416110.081 5139533.346 3848989.591 3876950.267 2050009.736 732783.9211 1534285.432 743967.5715 857200.1168 563402.211 924478.0426 690772.1873 765087.0395 968045.095 694117.6579 463418.5875 629076.1861 519503.7385 1345900.942 1492133.981 3527978.2 708101.0438 540898.9991 3407927.124 4997247.965 4259302.371 2730278.941 1472752.132 4249649.394 1047148.14 649901.9496 1162245.499 454194.0768 726475.2419 1434284.801 416042.295 632673.3707 506965.0142 845806.0187 614024.48 618785.091 590998.5578 1059136.879 1260838.889 674598.5943 569084.9498 1603900.38 1550930.475 Sorbitan laurate 314313903.1 51839695.22 54963739.5 14619188.34 1606706.545 31307326.87 5703842.177 5228485.856 1802102.667 1892366.603 6352315.526 26985875.12 7900023.213 3276732.003 9804842.614 9523014.888 5622681.554 4091199.155 5416384.621 5980033.189 5086259.589 2937058.731 3628492.403 29736563.98 39693937.03 39413180.45 2374295.425 1486045.43 2371272.32 2606853.642 904189.2776 979315.6541 1456748.327 1401412.839 2290961.872 2276490 1361951.372 1637386.367 1035811.711 1411731.37 1042349.166 804974.5843 5321989.812 1902359.199 1668808.383 2474502.257 3683661.919 1618171.345 8272559.139 19877840.12 2413822.193 40234710.21 39264758.63 19858530.24 1868190.77 1875710.097 3549879.633 34324353.74 1963978.581 9260410.171 Spermidine 28474615.54 7692736.73 39236739.55 7780094.673 27426054.81 26575144.79 5343083.605 8647554.808 8012893.115 7993824.517 19627796.94 8828146.238 4817781.573 3396174.941 26008516.77 26139648.72 20339727.81 21096877.25 24160887.54 21386960.67 25044469.11 10264242.81 16581308.97 7139308.193 29673876.26 30136154.96 48303289.65 12777864.64 13276358.99 39615894.5 62274085.66 59831652.29 99559762.82 67069928.1 51281510.81 55632338.52 23209447.48 70362131.24 56982701.94 35628898.73 29380698.6 42376006.11 50430703.1 27641772.31 20910067.52 34208696.01 54691596.06 28465483.73 38081343.86 18385175.63 14481495.81 27870121.6 27911034.84 24089718.81 65170271.07 69084604.16 34381664.05 28146821.98 26304531.28 56228059.9 Spermine 1554335.63 335861.9528 2330031.794 493357.7271 696352.461 1877334.367 691393.8977 610535.6598 762517.8442 1263615.895 1285504.105 669453.4 490532.4008 302449.9062 2007904.773 985266.1917 836916.8217 1624593.163 852832.7475 740144.1642 643785.5645 284892.5037 574547.1336 350689.1515 1394703.885 1407193.995 1850063.219 674984.605 667055.0043 1490594.952 1477493.336 1151374.929 4984032.269 1831575.599 3451507.665 1281820.951 1262714.165 9394905.09 4945095.754 2301535.687 2123683.331 2369592.397 5854984.904 3918219.722 1461798.73 4506589.272 8013273.118 1268676.115 1199876.144 624674.4653 912481.753 1755584.853 447499.5251 1012853.551 3112224.552 2355684.448 747784.8038 1516545.286 712317.8342 1521755.053 Sphinganine 11432780.25 6739312.776 14312668.05 13495901.63 12913195.24 14897213.18 10558742.35 10878436.7 11996138.74 10998379.17 11912066.06 11331264.11 16836010.48 11902594.11 13172170.71 14171413.43 12583890.36 17590164.23 22643617.03 9151271.447 16929064.61 14156570.2 21170622.59 10134293.03 16563464.81 16865733.89 15031608.31 8747065.226 13646400.96 25149774.79 13040319.1 20412419.49 20427388.13 13895950.7 13696211.04 17379036.38 10463034.55 14322562.73 68629800.43 15966178.66 13834581.23 11017956.24 11914658.99 12833573.21 10001140.53 15757992.13 13785201.8 10366494.72 13935905.29 12287195.69 26156409.76 20577250.19 8549290.349 11179980.51 15641967.57 12885298.33 18491611.73 7947415.363 14116937.28 8791338.246 Sphinganine 1-phosphate 29643876.48 54268899.9 39010216.04 25846364.54 40730287.28 31921426.36 44245149.16 26105337.08 38344812.72 33559617.24 31047948.52 26958800.74 25230524.85 19872052.67 30737409.18 33361559.41 31894131.49 30017751.33 29178641.91 51244394.78 30366825.45 31511563.16 39886651.27 13183757.47 10954165.07 12114788.02 29572472.63 17011874.99 24435430.56 24787110.5 33554896.99 36703080.21 41163242.82 51592704.07 35875879.77 44769919.23 27504122.33 29300140.15 22731917.83 21039856.47 21383891.96 13255205.05 27894152.43 26561861.98 20254390.56 29979960.27 36214108.46 13240934.94 45381477.11 46977336.25 45825134.48 44890249.8 71098562.79 69690769.58 73582870.2 86440888.25 47368916.16 44607681 85461309.49 50084212.72 Sphingosine 1-phosphate 186819915.5 262620323.1 216976074.9 151517038.4 268831907.8 194127658.3 327434870.2 214389968.5 328789499.9 303772849.2 243888168 194820621.1 181437092.7 114438028.1 202845066.7 183425126.6 169491347.8 161307046.2 185460120.7 246810170.6 152754796.7 131685806 205180447.2 96759361.44 82424749.89 87685626.84 119597683.7 76939313.03 106546374.6 131081497.7 175212737.9 196362974.2 236687645.8 159213750.6 122095507.5 270016273 146438659 175067580.4 122566448.7 97104780.8 129448792.2 70242808.72 137530733.8 120166839.9 77412766.63 117555545.4 139692489.3 53816710.84 246934711.6 202833075.9 222629278.8 231011858.8 297541679.2 277929197.7 335990661.4 353595559 231881634 206693547.8 362852597 279578281 Suberic acid 136622792.7 36307089.56 38992246.02 15250736.69 11464409.7 33633138.94 33813319.37 20531718.53 7268886.334 8140916.847 28932284.62 14974761.64 8664681.813 11315471.71 14740727.05 13942896.74 24470263.79 24228773.23 8701143.093 9738794.425 37383578.98 8234152.309 16790061.8 38064709.85 24620560.22 20552096.31 12390658.63 6824068.621 5125225.895 15783219.67 7611010.511 9555466.204 13483325.89 11103070.27 12688192.05 9518928.941 5049191.394 8572426.237 9612244.357 8476325.72 5855360.202 5442896.004 9006643.06 7265364.159 5362198.428 7683289.661 8551290.776 3873216.216 9177835.497 10693169.14 13051892.35 14218169.98 12139820.53 15935282.97 11664923.22 9581565.403 7309953.718 17354360.6 9568074.897 12554644.81 Succinic acid 268749939.3 462284088.6 677098408 332132365.8 632400111.6 293324481.2 853303482.1 193312224.9 535008813.8 431691991.9 240576299.9 48072972.68 1198134650 784631682.4 1777983998 1968807715 837734518.7 411340492.8 977820409.8 2028051513 694627863 511561532.4 672813479.7 446715253.3 194496487.2 184204545.5 187307576.4 84711547.99 36697582.09 313982969.4 240179254.7 1097031090 391926191.4 97666123.72 96753523.13 412332871.3 50885260.7 81403316.66 142844445.7 63518651.48 52664590.44 26031622.51 87425573.49 26889105.85 27273904.73 41134976.48 64866178.8 40246152.46 2017258232 1347818884 557025738.9 1359878523 1920221528 2084486071 914986984.1 1342831844 917535025.3 1405904233 1526241040 1040403889 Taurine 1388322670 2966480871 683459777.9 372150839.8 365295001.6 749956928.2 1599888919 733683493.5 469237947.6 528684084.6 728193296.1 344758469.1 387615157.6 587445270.2 168964753.4 200887375.3 279623691.1 533806517.5 773465655.4 328790974.9 711493313.5 341308691.9 614033697.6 349758672.3 144711818 126717460.6 292129057 143227014.9 135438814 305631763.2 646282792.4 418196104.3 330758639 235876721.5 222024872.6 287045976.1 205340227.5 341814108.1 382766573.8 157145555.2 296448078.3 350944109.2 396243820.7 371372013.4 298683288.3 439415474.4 286993665.7 258492406.3 393375714.6 273939978.7 205899569.8 288483540 371267655.9 544851620.8 307867742.9 577326118.7 338265609.4 437733236.5 689190077.5 246359571.3 Taurochenodeoxycholic acid 6099907.306 4121213.465 6553390.506 3226672.633 3023893.86 3763562.324 11063211.44 16742698.25 2827958.883 3247284.822 25943812.7 8660993.365 4113897.369 4227764.231 10345031.6 11847729.74 4448100.613 12526337.36 8681668.035 13343571.13 20254164.39 4074413.915 10224096.87 4140704.642 504978802.1 408193989 32484238.68 7558093.629 2860976.753 10545718.24 6815410.506 7553026.859 6158110.893 21214558.03 14138926.56 11034826.48 6999574.148 6818419.604 3460059.379 5458109.931 3252444.584 17970766.65 7903816.028 5624723.887 2314050.492 4726135.274 8340795.944 3851711.906 27112236.74 5889412.095 4303185.983 7489344.204 15876074.98 10698326.62 19812998.37 37422639.06 10980903.62 59524752.79 8214893.107 31960594.82 Tetraacetylethylenediamine 945965.3071 964139.3055 3372128.8 2689459.722 12646720.83 2859483.929 1628215.279 918694.6286 5997681.225 3653562.707 1478184.783 2566518.593 5688546.845 10549039.4 6137399.164 6553793.722 9160635.774 3842252.749 1829258.708 7103277.888 4067021.342 4910648.633 4761231.469 967170.9792 1708455.508 1565066.461 1391544.049 846078.3106 590516.8493 1318390.961 1610742.945 2506396.358 4242272.421 2181733.464 1673288.417 1352072.404 3772588.324 2361152.928 2082708.827 2129923.203 1562112.366 911574.0365 2529138.122 1159363.663 1195498.045 1664911.033 1998215.768 1043661.415 6843582.54 6940994.802 9352898.462 12193574.6 6260060.95 8015685.222 2983833.62 3266387.411 3325894.65 5778355.123 2932887.614 3134387.158 Tetradecanedioic acid 305828496 31244695.62 64482630.75 25700531.09 6268656.631 48626000.09 34627871.69 28807218.05 11091136.02 10280972.43 35940088.43 59510358.04 7689953.139 18440586.97 12443443.75 12421345.33 54861956.75 60330221.62 36443422.36 19577821.92 85415851.44 14326601.01 36716700.5 92546654.48 12308225.18 11714299.11 3683679.574 1970598.095 2870108.973 3317996.539 4115601.371 3076974.735 8581111.408 5060585.25 22165499.93 9697948.626 3078623.691 4539711.024 3545989.287 2941713.002 3601259.111 2308903.853 8161035.085 9563789.504 3592724.545 5730531.17 10564447.52 2616527.364 8900566.876 10336752.88 5362441.961 12534382.43 18437403.19 16398583.68 8289231.341 7607093.726 10648526.56 24307214.96 9342602.059 23120698.38 Tetrahydrocortisol 11888168.35 3238173.284 3397559.331 3977390.537 63804.85905 3098032.284 67045.36293 54241.20435 61873.04887 58075.19742 58454.15009 1475172.292 63502.25415 63870.00008 58457.05565 77965.44093 1210831.539 23238513.41 24297617.24 9633572.7 30916515.41 10192675.35 19644576.08 6552008.452 1970209.032 1472673.345 2755417.925 1369626.224 3162109.447 2008962.968 56476.5049 56615.64073 91232.45146 5458858.399 2038945.428 68577.55705 54450.19172 63053.87352 59084.24473 61905.50391 56057.08665 55380.98763 5612683.155 7888628.967 2237800.824 3436127.668 1824452.557 1677473.242 2220814.303 7995817.182 5812351.714 14811816.84 9886711.437 11049474.87 159834.8819 228704.5095 57017.2988 3069642.959 59600.93375 102131.8476 Tetrahydrocortisone 1664096.273 1749533.899 2529331.62 817953.6573 1402189.48 1269464.242 285775.6687 262791.1318 286604.9389 280756.9525 296821.266 4670923.684 3554240.154 803420.7509 4524901.178 5307475.521 447414.0293 372223.7929 1289564.822 283547.0738 424389.4751 493989.7047 672292.4372 4788088.874 20530876.89 17036764.38 16326860.04 5851198.795 2461375.595 7965453.403 250175.0727 240971.7847 263165.1341 3331278.746 4030122.824 277530.5234 1606971.305 384332.9061 319516.1214 2031293.996 279685.5973 622734.2833 17622466.38 5177107.492 4498658.213 7008439.699 16085444.28 5867161.578 5178695.778 6906065.065 3265608.605 10119982.29 11441731.1 9420889.3 269954.688 276946.8186 336196.8046 4583417.644 286978.2451 278961.3264 Threonic acid 101557782.6 431409560 126411072.9 49621801.63 260361582.1 48859141.2 32733375.62 87935951.34 58783822.26 61915181.57 68093201.15 60858889.31 39672492.6 211005468.9 58901625.72 68232148.5 77561586.46 88128915.56 52010765.75 87733839.45 78302447.05 99174031.65 123145989.2 26809507.72 57844697.14 44544703.66 52717385.39 27739760 43131693.49 46027114.09 41339444.95 67491831.29 34332047.59 25945347.33 61855964.79 69332524.31 75630999.68 27481208.77 75811747.68 104152671.8 58787817.82 41566481.76 92232987.81 24091128.79 16669371.25 49928676.38 84072113.92 40163466.02 137176265.7 51356882.65 50336207.56 60440648.72 47105144.36 137462279.2 112150325.2 68064984.67 64789062.64 77100241.79 110384361.1 28028014.24 Threonylphenylalanine 988842.7488 3641419.612 2728045.062 1122645.814 4613216.738 1362434.49 921932.0399 1010846.2 1317948.313 973589.0576 1376485.04 748191.2646 9597775.282 8766934.106 13247543.76 13390226.39 1124704.571 741443.0613 3026229.077 7019739.433 635860.122 1028694.237 644878.9197 788494.2696 1353800.404 975965.114 1586755.82 739193.5102 663636.3258 966331.1635 452812.1889 1993156.059 712297.0192 595687.6448 661432.4656 711674.9868 6464737.731 2059291.396 6208104.723 5317664.556 1883272.524 4089255.031 17196285.02 7829533.18 6089844.672 6361229.346 8762966.498 4828309.342 2247882.456 4599303.067 1542641.469 7097441.47 5159638.279 2883208.008 645016.3635 638039.313 1832645.117 5393556.811 651118.5094 8381813.563 THREO-SPHINGOSINE, (-)- 2278651.133 4389748.424 3737656.999 3284793.036 2611083.664 2035897.716 13942129.87 3082571.92 2789916.879 2388010.409 3941764.188 2461433.299 1914267.144 1170984.39 2608558.802 3077633.984 1032883.471 2032035.788 2001585.82 3903338.295 1151678.68 1597109.993 1782392.175 988807.0675 650522.1053 807274.2156 1380192.202 1059021.999 1147726.752 923757.6501 3047315.138 3428971.119 1695107.477 661385.134 655778.3865 3454374.321 3036310.623 2057405.854 1778432.778 4745888.28 2089946.083 749623.2939 1379690.034 1327394.589 1040915.48 762403.3387 2000942.277 855511.5856 3240919.211 2381854.574 1723855.401 3032392.746 3330902.771 2632163.221 3701752.294 4018793.993 6487320.616 8509779.537 3939739.377 4979577.962 Thymopentin 2429294.017 1939077.492 3455382.951 1986391.627 6351632.563 4309858.268 8477975.648 1035846.917 3446576.452 5990235.149 7128641.137 7264839.984 3675297.119 4917803.38 4617453.163 7467212.055 7679551.449 7311051.302 6090011.383 7602945.051 4482338.099 3366592.721 4946282.321 5090831.163 9160537.856 6155040.31 2197852.686 1069748.808 1791149.15 5298708.666 4934154.815 3929150.872 6950560.782 7598571.401 9679167.476 7268244.035 202009.0991 4863346.146 3139774.803 7534031.95 3312646.628 2902488.066 6879250.979 6097152.328 2812596.83 5408135.6 5106718.793 1874736.021 6115759.626 4784275.085 8255716.541 6422819.577 5829129.639 5694171.202 7624351.303 8770894.595 3785313.186 5852830.639 4867292.851 7083410.376 Tiglylcarnitine 3931926.65 1228636.875 2198776.85 779031.7803 8810311.042 3594322.042 9567736.992 8657786.833 3208839.465 2642598.094 10884468.63 928898.8818 2008328.539 4244638.76 4131283.118 5014128.161 5345509.281 1160222.988 6132587.051 3069131.452 2112546.436 2495862.567 3217846.732 742181.0408 557738.1373 445470.2168 509189.6006 235106.8161 266204.0093 649528.4406 1636688.565 3914605.649 1085591.641 634643.1906 254500.6315 3436666.875 2492979.218 2329612.754 2492481.941 4974041.369 4277239.643 3225464.418 1130888.36 1166526.25 437639.3511 875841.0428 788481.8372 166892.3822 302474.5953 1575963.946 7361561.537 2277977.586 744263.5743 983975.1949 3170275.845 7605818.576 2596587.142 1204071.502 1068277.093 3567349.38 Tiglylglycine 28420597.34 15580010.42 20212258.25 7938268 14082278.09 13606211.09 27763459.62 17085314.95 11462279.39 9601134.402 20319733.04 7118041.561 11188208.07 17257815.02 25661581.99 27148075.2 16169038.96 11337493.89 9397918.25 9598678.193 13704415.84 6412593.583 9542563.54 9348241.981 2196310.994 6143709.758 5815202.928 7661469.427 10222221.04 6247205.745 7900962.653 11078082.64 11969671.88 6816979.669 10313894.85 12346737.82 5106705.043 8083567.138 6938924.671 3671636.143 5718983.242 4551600.043 4723055.013 4805139.384 3383517.924 3519826.773 1674981.993 3565112.515 20195141.1 12278073.77 6763003.474 26134782.02 18611732.4 20245812.14 9710802.453 9143383.369 9819961.505 14990636.24 11685454.98 21166201.1 Timonacic 693517.1914 3087229.738 23980190.57 547372.5895 46860273.43 11299901.06 64417029.03 57487934.14 51381662.52 41367835.03 66598215.75 2896364.973 30552357.5 55631589.92 56384380.94 62879605.36 15377503.07 2679110.327 7198609.452 1452737.16 5872482.91 2098671.713 3389527.052 1644364.381 1232972.836 747163.4984 536850.5166 421705.4345 481880.3137 653129.3411 7489119.284 15480419.52 11625215.14 758740.3747 977026.0431 14976755.78 11389655.17 24729426.45 10773732.91 26847690.41 6210586.946 11576218.28 780303.4486 857215.4756 889338.3361 731448.0852 700445.4032 371581.0239 687434.0297 777282.7931 1311319.436 1381176.698 1654457.395 1394514.515 7866701.106 8143413.337 15407283.46 4528872.31 8771972.112 27841085.99 Tranexamic Acid 5717919.497 7720098.886 8102686.998 3385304.267 19112205.44 11911429.75 18789553.43 20047849.41 16306092.47 15527393.11 15934579.94 15751630.9 2490932.412 33581701.3 2740245.841 3062848.171 34704182.8 11144975.78 6610049.447 33925189.64 32787595.54 4841719.517 13869057.86 19262374.05 13209090.74 16658358.4 16220525.57 5900382.453 14102308.59 40013099.94 23642944.24 39191611.15 33626685.93 7309525.338 22551483.37 43304809.07 8242794.51 5190930.089 3262975.881 6753847.346 1816509.934 4619256.777 3977881.495 10610197.3 4474680.138 9117620.953 7024631.895 1139650.012 13576025.63 6881093.442 15262990.71 15245804.19 7144332.896 8717004.95 29031211.57 26790929.17 16260861.39 10462317.59 15140833.55 33609469 trans-2-Dodecenoylcarnitine 15059925.62 19654542.95 6022776.592 3845035.072 4430818.763 12759049.53 5768184.194 6548423.812 1663396.623 1438619.668 6673258.513 4520516.251 1446791.166 4767192.226 931526.3688 1694693.711 11405508.27 34552257.85 27091663.64 7273623.074 29502530.45 13677245.63 20532452.12 9221233.299 1595048.844 1988440.274 1548697.257 506282.7244 3066398.763 7458188.353 3183875.509 704987.6005 2590226.184 5948440.879 23535996.53 780511.1592 2120896.602 5059405.551 3344139.464 1833234.211 4159112.16 3268923.12 976816.6984 2204916.361 1330438.234 1822655.964 1636888.358 617396.5865 2728331.69 3990336.682 4763513.17 1737589.906 6555971.904 9381112.81 3926479.945 3186793.01 1660045.025 3348560.233 3215559.04 2853759.087 trans-Hexadec-2-enoyl carnitine 254225156 89755100.14 92309981.57 79358027.14 49488880.19 201768004.3 150401978 205222368.6 45463843.55 39274918.09 215194680.5 38233991.76 42850897.91 74964029.62 28792184.06 37773839.25 134053947.2 232253348.6 124855269.6 31946256.97 188379875.1 72616489.88 128313957.9 79468148.97 1420613.537 1624635.374 4296307.209 1715298.005 6063337.271 4393713.681 12480591.95 6157722.296 28807985.67 26664642.89 90730085.07 7948263.347 13634668.31 43265587.92 24443599.73 16627132.02 33926601.19 28855423.47 962651.0304 11740253.85 3553447.503 5331552.421 3662313.336 1957776.165 12247172.46 22057999.21 30233336.63 16702558.57 36653033.31 34311082.91 36202459.26 34915622.83 16105499.11 32807264.05 28742761.83 30105627.22 Traumatic acid 117581140.9 18226991.86 38934337.39 9869767.635 9531881.909 27145619.66 79778914.38 32594332.58 6674868.552 5777789.367 36744904.83 8037918.115 6435855.314 7339928.398 8370203.642 8868263.581 29398272.65 10399896.9 6133328.424 4653310.32 21914975.77 5172568.114 12444855.96 15083010.69 4885816.474 4725843.002 1413405.989 1031010.603 2498833.945 1491432.154 7820759.953 2816959.117 13259105.28 2653621.041 4641942.517 9243421.87 3325939.161 6624474.58 7070398.636 3510144.394 4772050.937 4284451.061 2472454.828 1601922.301 1006688.688 1588087.908 3085250.703 1197830.63 4181594.497 6363814.96 4769306.111 11266433.22 8217883.265 9510985.682 6379981.529 9236284.839 6218271.779 12614792.33 6641284.377 16739359.87 Traumatin 7772604.669 5403419.74 3126418.258 1914539.107 1444524.056 3778381.041 3960832.434 1726062.823 2613338.306 2506499.601 2031687.827 2797997.981 1265439.169 1383763.23 1863503.602 1617381.52 1871160.685 1822190.771 1769768.495 2031613.652 2784167.231 1113658.869 1745864.482 2126091.412 2843731.213 2738685.149 831338.0225 350644.7407 519464.6774 3125771.511 1236808.317 1580651.684 1816905.938 2949048.439 2333176.407 1935990.858 1440108.625 1468477.331 983338.3116 1546405.487 769412.9411 421850.8237 2073202.302 1287065.478 653732.5424 1765348.874 2452439.497 1200160.586 1907579.186 2060353.573 1185992.929 1805236.159 3743737.593 3626896.058 2595239.406 1748599.132 2319578.772 3210294.533 2298557.145 3713557.789 Trepibutone 3769824.675 652410.9355 372061.8518 526608.4365 267754.7972 847937.113 487716.8782 558809.1615 73168.85074 69684.73495 811395.2633 463536.9515 69420.60592 102156.1648 85693.57726 112003.5219 562548.8786 560531.4676 145504.0617 81519.26271 518884.4487 73664.42516 314558.613 365317.282 241095.1957 234501.4513 75376.58541 95044.2371 188816.9816 142584.0295 78598.85873 146733.058 201188.3875 56377.72985 524687.0849 200662.4388 52423.1903 60297.90845 68303.20635 204090.5895 138085.8295 59032.36393 63420.78381 215233.741 53866.66833 89177.51481 83226.91502 42912.77221 96729.0666 298476.7957 358526.2013 205386.2688 358253.9226 430755.2603 110969.9278 221114.0495 63753.27364 80494.44002 64654.74693 143763.7023 Triacetin 5391098.634 3913876.096 4289823.455 4987765.873 8272235.09 4561819.735 7702356.849 2486969.448 5183417.038 3530813.424 5410360.717 7280060.693 3672881.822 2826825.072 6380378.19 7565677.737 4475763.727 4834378.884 5171059.136 5069616.017 3927852.334 2323120.883 4296418.659 3120644.022 18379333.01 8871336.274 3923929.345 1671458.997 750301.8684 5803329.273 4491177.816 6856341.921 7918732.076 6982965.328 6756792.779 6022883.488 1325794.474 5382260.492 3484577.147 8819347.712 2474646.378 1812519.867 11000071.53 10579827.97 4527229.603 10330299.79 8825251.387 2628683.697 4156055.018 3502218.789 5454038.696 5432686.096 4056899.255 6372059.06 7035743.363 10829598.59 3436144.283 5290197.544 4995730.997 8335298.742 Tridecanedioic acid 16081216.04 3141636.771 4998235.124 3407352.61 3237525.351 4514083.819 6361194.667 6423407.457 5604178.108 5770026.859 6868053.798 4253977.065 3436245.193 5245136.225 3478517.278 4332634.518 6464777.485 4626740.739 4240867.439 3119069.05 6590676.591 2278870.935 3777518.258 6192738.94 4216562.837 2648473.176 2710459.577 1501514.751 1340209.839 2558221.365 4444835.404 3904654.268 7131942.708 1777911.174 2685753.566 5213818.202 3366322.431 4986358.753 5214098.115 3903438.101 3961482.048 2935896.002 3251906.021 3067986.5 2495377.411 2551498.404 3329532.588 1249018.252 2170289.648 2963191.746 2511249.617 2760513.097 3813117.349 4051555.12 5737300.012 5813193.345 3674080.102 3640249.589 5746079.807 5513344.44 Tridecanoylglycine 1407696.234 1068935.912 1297977.158 1800998.653 1699601.263 1244047.543 1298967.95 1017239.183 1146935.178 1484709.267 1343464.542 1072998.252 1415206.588 1452817.821 2012535.029 1311177.175 996630.7905 904099.5796 1409310.657 1494563.768 1285981.747 1605309.153 1148380.906 1495050.056 1677595.496 3869463.556 826966.2781 680247.4157 820879.4264 1186726.752 977636.5823 1610481.351 18288272.26 1547110.044 1065307.221 1181501.344 1131267.321 1058842.057 2977251.178 1468367.426 1203071.321 975840.1238 1222928.217 1252448.02 1146534.547 1403039.536 1544030.637 1149623.668 898645.7059 1383651.199 1583946.824 974337.1202 1677686.753 1001373.75 1657448.329 2456879.461 1286205.198 1180985.127 2166244.662 1446678.258 Triethyl citrate 15569838.11 14189567.3 11661561.35 16657407.16 23567059.38 18603850.44 23014949.54 8562410.156 13907165.37 14695260.08 23153109.98 22757633.91 16416942.57 16404978.95 20300195.56 23419036.33 19191494.42 16202989.98 17774145.18 15545611.08 16839472.79 10591951.99 13613384.66 13017454.65 38355252.57 21966211.66 9377141.606 7823072.48 6196269.594 14660051.42 16620001.76 17690509.19 28831215.43 16380246.57 26001185.92 21873388.32 1519953.581 14759919.83 12021116.76 25642010.45 9452978.439 9879472.056 15304791.43 24332801.74 9102734.434 19627047.63 17144522.28 5887102.625 12974140.45 11695075.51 25728928.05 16954367.63 11867446.56 16441775.41 21101581.5 27983801.97 12625548.06 18699092.29 14861380.11 18082998.75 Trifluoroacetic acid 468006228.8 484498512.1 453818008.8 478193814.5 484040565.3 484526131.2 474746263.9 494466711.4 501518798.1 488504910.4 485537448 493743257.3 452067617.8 477482130.8 445659536.3 482851260.1 459709675.1 468443908.3 463620666.6 479091355.4 479806059.2 456235895.9 460523406.4 462786216.1 410295327.1 320801749.1 324841164.7 237287175.6 72500127.26 472216531.4 487480554.4 503139790.7 487116230.6 508137220.1 491258426.2 444179845.2 504524720.6 507213290.7 476764257 515734052.6 499961348.5 504510924.3 507382594.9 512735544 474042127.7 521645054.7 517890687.6 499823107 475606746.9 451968550.4 479523878.9 431638125.4 430390832.5 474575161.7 469000406.1 453090131.2 472068373.1 477958076.2 471617938 429613704.6 Trimethadione 2500539.821 19888772.08 7018738.843 10678879.11 34290408.69 11504073.08 9138820.045 2840700.737 13146358.47 12173818.84 2907147.354 8553430.46 22977550.01 39487463.69 14590842.23 17090639.64 18508923.56 12628265.36 1972830.212 26134478.78 8726904.3 4629071.025 5436903.42 23472704.54 5978352.658 7799451.026 3448499.254 9954098.945 10847397.1 9924052.648 6763952.343 13449318.09 9829568.509 8483312.07 7127820.244 8668134.646 27347936.16 9960997.427 10028387.94 16817804.37 11306822.17 11187524.02 7455692.35 30634492.95 14695012.86 15027907.74 9408997.529 5154102.384 18724497.65 16330719.12 25845502.68 15146739.48 16759478.24 20515476.49 3566374.398 3735881.92 5683060.539 6240379.604 8235864.079 5311556.002 Tryptophol 2290194.159 701055.1235 2688174.907 917926.9845 4734241.169 1682415.652 878367.9666 1211786.787 842572.0438 675208.4231 1399324.568 1975012.916 1555112.19 2827600.227 2490794.779 2256703.25 350622.1701 72959.29039 845075.9574 183821.9335 213348.5591 312878.5245 474364.8123 114702.6331 137929.8856 311435.9507 97878.59898 137573.8056 251431.8556 401331.8748 332212.2382 442964.3933 559473.3782 684801.3739 625859.6467 1554254.544 2517610.251 1910399.865 1113615.631 880774.0122 820814.327 395660.3583 159267.9665 118166.425 161232.9785 330748.3477 606910.7466 58318.42612 3172074.312 2541341.707 2502381.995 4243706.122 2225680.368 4015666.179 831383.2421 811363.4443 835511.0091 1471370.672 1151030.82 2242934.587 tyr-glu 41796045.71 16522956.81 40303113.79 8528828.937 52215068.18 28949613.32 29530974.29 18214935.08 15757316.9 14096808.25 25390982.54 13879213.38 43570511.03 9323510.726 96693118.89 101212937.7 12240506.69 8856168.326 31735648.01 33074280.43 18808888.21 13950813.57 22119586.14 5285525.519 68997332.59 62466902.5 24252478.36 9524077.545 12450812.2 40790735 15741287.7 34211985 23736717.25 19164106.9 19252396.41 32959571.1 73287252.48 37461248.66 29880349.83 49864340.83 20444156.64 27905443.73 55754060.4 34841997.92 22460344.8 31692356.36 44757349.28 12328289.15 48610453.26 38532240.82 27674057.85 67715823.53 55621725.72 62936542.14 38843348.17 40182650.66 24569223.83 33411084.15 35756967.68 43362231.15 Ubiquinone-2 6316172.981 893413.0983 2725907.585 1017327.306 109444.3387 1043115.832 472007.4564 481631.9592 105964.6232 80834.08999 446035.8554 1056032.026 82831.95361 81964.31251 88181.84543 82155.46742 363529.3505 523718.0054 137547.3386 87218.82425 1662945.904 75436.63109 548072.4114 1419279.204 154603.0668 133509.6761 96426.99824 102846.4585 125085.7674 77324.54245 74142.7954 76199.57789 86340.22392 91165.06333 87242.46793 95767.88579 92308.99625 102142.8412 87269.37225 101595.1868 79712.5748 68179.84325 92082.49121 86853.14559 70138.69836 102729.521 117069.7325 65615.64937 101189.8239 81036.56955 95702.79114 98070.57309 92962.70629 90671.95901 95843.01898 111192.4917 86912.36959 300369.8412 95514.23963 321693.15 Uracil 23094242.21 30121383.77 31922483.18 23650906.75 43129443.37 22492783.9 57966095.9 24122207.72 53241397.61 36558994.51 31199696.52 6962160.331 50090161.81 49601546.2 59606581.02 113648458.6 41188411.99 29143322.48 57117896.31 102931865.7 56757837.97 43615066.29 46838382.4 30918452.67 12384570.19 11316728.48 7955831.169 5425407.881 3241294.142 15139166.37 63669045.78 31846535.48 57883346.84 26048460.06 38882635.87 33077332.13 3970822.128 5006404.215 10624026.01 3903413.955 10457589.01 5556901.118 10530708.14 8697966.834 14613126.34 13946500.79 11148801.37 5138553.153 70010310.44 72009201.67 19546623.47 31444780.02 103410300.1 103983754.4 56601991.35 89767628.65 80471930.28 46048701 107814861.7 54836548.3 Uric acid 100759643.7 206626229.8 225141728.3 167476667.4 209843990.8 123287799.9 434115076.1 169392207.6 202238358.5 220306213.7 143270909 78207856.32 237405247.8 154277196.4 301549412 330849341.1 154368005.2 187267158.2 199086026.8 392326480.7 215926161.2 127997356.5 208244534.3 159071884.4 110013521.8 95409992.49 41151346.18 21470100.61 20752754.48 113621359.9 133181505 254830578.2 230755093.4 135164978.7 65765966.11 134511633 91663753.22 100697660.9 75318073.01 85258130.88 70242478.63 62508359.27 111565292.2 72205969.35 51685922.13 100259241.4 87759187.9 25085898.78 358980122.4 340879095.7 215632988 417069262.7 394468162.7 409913657.7 206309273.5 250686242.9 450107804.6 558380229.1 422665942.3 245802513.8 Uridine 105851443.2 93780619.04 80234620.66 93471750.74 109372566.9 74898747.13 210878379 88718086.53 228302614.1 138238597.6 97181905.12 25247395.48 143558660.7 118850160.9 172061250.4 177182006.4 129490816.6 86916424.64 189961752.7 267913229.3 71697594.24 101049265.9 94582394.2 105512295.9 69755698.56 56259861.27 43471532.19 24921789.62 8607455.317 57946795.09 152622802.2 109869720.8 181238856.6 84859115.58 88478076.84 94255320.26 20457198.94 25488897.51 35057800.93 21050949.44 37980641.8 18760003.75 59590409.28 29302091.67 37033589.67 55261704.08 68175900.98 19677831.78 214324540.8 184438070.9 60753862.96 92405006.95 357684910.8 288599238.1 166813713.8 253343018.5 246930239.8 129665555.2 299725496.1 165789296.8 Valeroidine 100407206.4 69320373.93 32464934.26 18215260.96 4000622.071 36506347.31 12203957.33 11046301.67 5389834.169 4744350.429 11984169.84 21905706.78 2028515.438 9794538.401 2818328.752 3253818.346 12901140.34 34133042.87 23554861.56 10612917.89 81212873.51 19989159.51 42288802.53 29255221.23 1389242.666 3062780.603 2800626.719 1152001.956 3325893.342 2534857.659 2203002.271 1133697.394 3155634.058 15675626.63 9604424.707 3390319.21 1969640.12 2755111.582 2308853.241 2369988.853 3684600.571 2636102.595 4023704.902 11131032.99 3660823.778 6013130.273 10561379.52 1911022.699 2264346.609 4231184.319 10424720.49 1462449.134 8017037.971 8962909.285 2505325.443 2545249.101 759115.9473 2841331.954 3060344.35 4271487.998 val-glu 62396368.2 39241319.29 80154003.54 16979241.4 128338482.7 54740493.95 42346598.51 24370861.59 24787844.11 22063019.49 34388269.24 24836995.12 62990858.67 22039370.51 125057117 143882197.9 54136406.65 27423989.5 49507796.58 55290870.61 32234582.87 23831453.54 34273473.98 9168129.823 44342416.24 32253192.02 28744708.8 11534886.3 10047073.56 37224705.01 44893294.81 84843288.71 133877350.2 29912667.59 24598286.33 114575835.3 117361048.1 66228403.93 66127399.21 78349316 39143560.36 58511548.33 64165849.34 50635635.62 27115302.25 41193226.8 60752622.8 19745997.66 49501885.91 50074645.48 38683995.58 71628607.05 69216488.35 65882877.77 88508552.52 82424603.86 46624490.26 42195930.08 100746137.7 101515793.1 Valproic acid glucuronide 3455079.128 2452717.35 4705772.43 2359020.228 7522398.874 5765047.311 16056180.24 9021287.686 9691248.188 7657672.518 11257341.01 3492220.333 7807356.464 29994470.12 9238545.996 12165416.38 54092803.98 5681299.026 4854011.196 4677034.966 5205445.083 4197373.079 5702580.895 4038262.198 5882940.813 3117048.716 1768098.352 1217200.248 1839478.575 4506956.037 11394064.19 7357503.682 5919730.252 4444937.331 4974039.981 23729890.09 4652491.894 7857656.401 8295491.167 6641032.678 4909237.543 5205103.663 2927410.808 4750571.353 2178051.687 3585262.304 2925610.525 1935463.777 3534932.659 3380698.457 3502906.009 3593255.608 3428516.063 3294306.125 11301918.68 14256796.72 7732939.48 4902720.027 8419374.615 9483272.733 Vigabatrin 66705762.17 71888388.71 62239799.51 62696800.68 75290920.5 58062198.56 52828900.95 29689943.62 58217781.25 35771469.61 41405325.12 28140311.01 60141337.1 56825781.75 74359891.18 71176599.84 32216546.12 41129745.28 47251793.9 65150912.54 42324007.89 22111488.41 36103045.48 33043842.58 20841528.85 17760884.26 22067890.6 50650794.05 51691982.57 31570438.57 30885999.71 40683546.59 43047553.02 24542298.49 18637485.59 54807757.79 36176462.1 34453480.14 38385456.57 32901415.08 23613571.63 18455370.74 49682786.56 28635926.18 23838560.06 28920550.96 48673107.12 15824077.43 37376328.39 50112421.35 41582876.78 72379893.99 57314495.94 64878748.23 39731062.66 51444333.47 42900089.13 45251303.17 30315912.9 69105019.98 Xanthine 990724.6312 1499124.648 2751710.735 924906.6514 1382917.249 1140337.12 1169213.762 878758.5928 1166974.459 1071744.819 887590.9065 1012483.403 1126859.705 1290123.459 3939000.509 6878381.358 4592939.77 1127255.842 15291967.03 29050329.81 1470014.282 778615.231 9265239.18 929278.0329 870084.1836 834707.5659 785480.2225 619235.665 624738.9986 1674654.661 8041115.054 1018985.359 9055029.7 1626203.316 3092529.74 928537.6434 1306145.612 10170481.26 843092.5995 4970588.797 818210.0775 872642.7895 4767681.732 5612294.934 769784.8893 6683445.794 15590721.28 579855.8226 15784133.94 2052565.316 1152690.757 5233845.411 21587114.5 22118716.83 19257911.56 28848430.14 3159975.477 4397826.688 44658497.62 7344174.847 Xanthurenic acid 3565717.009 3149805.166 14056378.72 2503949.857 12808778.06 4016605.323 4418773.256 3203651.747 10948980.53 8271335.321 3291439.01 1478626.211 8354982.578 26213496.01 22067050.64 22401741.11 19858486.57 2714429.898 6092041.758 6817439.126 2574368.289 3700866.775 4580180.968 1712863.522 3960618.043 3021104.046 5008307.798 943188.8229 1135582.377 6274080.806 6810567.841 6051930.787 6318534.195 2208842.245 2233563.518 26165679.41 9590479.724 13567856.35 12286847.83 14111230.31 4730947.216 4729783.658 10501479.79 4203007.87 2070896.714 4503670.928 9693160.989 2887040.537 13454180.58 15341805.77 13233018.45 18148773.1 22984563.06 21046721.5 6262556.839 9047819.163 13066696.88 16561186.03 11917937.54 21115508.55 xi-8-Hydroxyhexadecanedioic acid 17021846.65 1568684.53 2143641.845 1076045.833 221296.2663 1866516.25 962921.8274 581186.5998 234283.7436 230261.4072 877093.1082 2043687.711 207435.953 103059.3685 423647.3442 559196.6334 282686.951 510711.0398 534835.6466 401966.9617 932642.9631 242736.5631 458516.3797 1020549.994 6014458.117 4845686.449 524423.9694 252042.9074 254471.9335 431771.538 61201.30008 117440.0608 167073.5633 245353.0911 311368.7836 258598.954 60608.10343 152924.2257 62830.95797 105312.9887 68282.56466 93516.57084 400587.7383 416336.7636 368622.9481 399625.5047 405546.5107 143917.7952 359966.6669 1363184.141 179649.6635 2722843.702 2638028.814 1946576.01 98225.88852 410830.3116 650711.5572 2571862.846 291009.9339 1078691.136 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Human Metabolome Database KEGG InChIKey Molecular Weight RT [min] mzCloud Best Match mzCloud Library Match: Reference MS2 Phenotype 1 1 1 1 1 1 1 1 1 Phenotype 2 2 2 2 2 2 2 2 2 (+)-Calycanthine HMDB0029561 C10573 XSYCDVWYEVUDKQ-UHFFFAOYSA-N 346.21457 8.231 No matches found No MS2 (±)-Furaneol HMDB0040594 INAXVXBDKKUCGI-UHFFFAOYSA-N 128.04736 2.654 No matches found No MS2 (2S)-2-[(2-Methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid VUAFHZCUKUDDBC-SCSAIBSYSA-N 223.0342 6.035 No matches found DDA for preferred ion (9S,10S)-9,10-dihydroxyoctadecanoate HMDB0059633 C15988 VACHUYIREGFMSP-IRXDYDNUSA-N 316.2621 9.74 No matches found No MS2 (Hydroxyethyl)methacrylate WOBHKFSMXKNTIM-UHFFFAOYSA-N 130.06341 5.997 No matches found DDA for preferred ion (R)-3-Hydroxy myristic acid ATRNZOYKSNPPBF-CYBMUJFWSA-N 244.2044 10.209 84.7 Multiple matches found DDA for preferred ion (R)-3-hydroxybutyrylcarnitine HMDB0062735 UEFRDQSMQXDWTO-YGPZHTELSA-N 247.14205 1.946 No matches found No MS2 (R)-3-Hydroxydecanoic acid HMDB0010725 FYSSBMZUBSBFJL-SECBINFHSA-N 188.1418 8.593 82 Multiple matches found DDA for preferred ion (S)-9-Hydroxy-10-undecenoic acid HMDB0032662 CJUFNYIRKDOQMC-UHFFFAOYSA-N 200.14181 9.026 No matches found DDA for preferred ion [6]-Gingerdione HMDB0039275 C10459 KMNVXQHNIWUUSE-UHFFFAOYSA-N 292.16849 8.977 No matches found No MS2 1-(1Z-hexadecenyl)-sn-glycero-3-phosphocholine HMDB0010407 HTZINLFNXLXRBC-CQLBIITFSA-N 479.3372 10.269 No matches found No MS2 1,5-Anhydrosorbitol HMDB0002712 MPCAJMNYNOGXPB-SLPGGIOYSA-N 164.06869 3.31 No matches found DDA for preferred ion 10(S)-HPODE HMDB0006940 C14827 JGUNZIWGNMQSBM-ZJHFMPGASA-N 312.23109 9.918 64.7 Single match found DDA for preferred ion 10-HDA QHBZHVUGQROELI-SOFGYWHQSA-N 186.12613 8.541 80.7 Single match found DDA for preferred ion 11,12-Epoxyeicosatrienoic acid HMDB0004673 DXOYQVHGIODESM-KROJNAHFSA-N 320.2359 10.273 87.1 Multiple matches found DDA for preferred ion 11-Aminoundecanoic acid C19325 GUOSQNAUYHMCRU-UHFFFAOYSA-N 201.17308 1.824 No matches found No MS2 11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol HMDB0062770 YOVRGSHRZRJTLZ-UHFFFAOYSA-N 344.19967 9.717 No matches found No MS2 12-Hydroxydodecanoic acid HMDB0002059 C08317 ZDHCZVWCTKTBRY-UHFFFAOYSA-N 216.173 9.441 65 Single match found DDA for preferred ion 12-Hydroxystearic acid HMDB0061706 ULQISTXYYBZJSJ-UHFFFAOYSA-N 300.26734 11.728 No matches found DDA for preferred ion 13-HODE HMDB0004667 C14762 HNICUWMFWZBIFP-IRQZEAMPSA-N 296.23517 9.378 No matches found No MS2 15-HETE HMDB0003876 C04742 JSFATNQSLKRBCI-VAEKSGALSA-N 320.23603 10.691 No matches found No MS2 19,20-DiHDPA HMDB0010214 FFXKPSNQCPNORO-MBYQGORISA-N 362.2467 9.519 91.2 Multiple matches found DDA for preferred ion 1-Arachidonoyl-sn-glycero-3-phosphocholine HMDB0010395 LAXQYRRMGGEGOH-JXRLJXCWSA-N 543.33247 9.747 No matches found DDA for preferred ion 1-Hexadecanoyl-sn-glycero-3-phosphoethanolamine HMDB0011503 YVYMBNSKXOXSKW-HXUWFJFHSA-N 453.28599 9.968 No matches found DDA for preferred ion 1-Methylhistamine HMDB0000898 C05127 FHQDWPCFSJMNCT-UHFFFAOYSA-N 125.09542 0.784 No matches found No MS2 1-Octadecanoyl-sn-glycero-3-phosphoethanolamine HMDB0011130 BBYWOYAFBUOUFP-JOCHJYFZSA-N 481.31878 10.026 No matches found DDA for preferred ion 1-Phenyl-1-pentanone HMDB0031208 XKGLSKVNOSHTAD-UHFFFAOYSA-N 162.10449 8.561 No matches found DDA for preferred ion 2-((4-Nitrophenoxy)methyl)oxirane FPIGOBKNDYAZTP-UHFFFAOYSA-N 195.05372 4.783 No matches found No MS2 2-(acetylamino)-3-(1H-indol-3-yl)propanoic acid DZTHIGRZJZPRDV-UHFFFAOYSA-N 246.10085 6.703 87.8 Single match found DDA for preferred ion 2,2'-Iminodipropanol D08906 WCYGORCMAJDYJN-UHFFFAOYSA-N 133.11034 0.928 No matches found No MS2 2,4,6-Octatriyn-1-ol HMDB0030968 CDDRQTICNABTAT-UHFFFAOYSA-N 118.04194 2.046 No matches found DDA for other ion 2,5-Furandicarboxylic acid HMDB0004812 C20450 CHTHALBTIRVDBM-UHFFFAOYSA-N 156.00601 1.723 No matches found No MS2 2,6-Di-tert-butyl-1,4-benzenediol HMDB0040178 JFGVTUJBHHZRAB-UHFFFAOYSA-N 222.16202 7.64 No matches found No MS2 2,7-Oxepanedione HMDB0040732 JPSKCQCQZUGWNM-UHFFFAOYSA-N 128.0477 5.804 No matches found DDA for preferred ion 235BBF3K97 HMDB0062447 FWNRILWHNGFAIN-OYUWDNMLSA-N 268.21909 11.614 No matches found No MS2 2-Aminonaphthalene HMDB0041802 C02227 JBIJLHTVPXGSAM-UHFFFAOYSA-N 143.0736 5.079 No matches found No MS2 2-Deoxyhexopyranose PMMURAAUARKVCB-UHFFFAOYSA-N 164.06792 4.419 No matches found No MS2 2-Hydroxy-3-(4-hydroxyphenyl)propanoic acid HMDB0000755 C03672 JVGVDSSUAVXRDY-UHFFFAOYSA-N 182.0585 5.189 83.4 Single match found DDA for preferred ion 2-Hydroxycaproic acid HMDB0001624 NYHNVHGFPZAZGA-UHFFFAOYSA-N 132.079 6.158 92.8 Multiple matches found DDA for preferred ion 2-Hydroxycinnamic acid HMDB0002641 C01772 PMOWTIHVNWZYFI-AATRIKPKSA-N 164.04752 2.047 90.2 Multiple matches found DDA for preferred ion 2-Hydroxyvaleric acid HMDB0001863 JRHWHSJDIILJAT-UHFFFAOYSA-N 118.0633 4.922 88.4 Multiple matches found DDA for preferred ion 2-Ketobutyric acid HMDB0000005 C00109 TYEYBOSBBBHJIV-UHFFFAOYSA-N 102.03188 0.942 No matches found DDA for other ion 2-Methyl-5-nitroaniline DSBIJCMXAIKKKI-UHFFFAOYSA-N 152.05865 2.715 No matches found No MS2 2-Methylcitric acid HMDB0000379 YNOXCRMFGMSKIJ-UHFFFAOYSA-N 206.04352 0.834 No matches found No MS2 2-Methylthiazolidine HMDB0031682 DQMLFUMEBNHPPB-UHFFFAOYSA-N 103.04557 1.543 No matches found No MS2 2-Octanamidoacetic acid HMDB0000832 SAVLIIGUQOSOEP-UHFFFAOYSA-N 201.13697 7.941 No matches found DDA for preferred ion 2-Oleoyl-sn-glycero-3-phosphocholine HMDB0062651 SULIDBRAXVDKBU-PTGWMXDISA-N 521.34835 10.226 No matches found DDA for preferred ion 2-tert-Butyl-1,4-benzenediol HMDB0032062 BGNXCDMCOKJUMV-UHFFFAOYSA-N 166.09944 6.224 No matches found No MS2 3-(4-Methyl-3-pentenyl)thiophene HMDB0038183 UAGFAMQTBLSQSU-UHFFFAOYSA-N 166.08217 4.068 No matches found No MS2 3-(7-Oxo-1-aza-4-oxabicyclo(3.2.0)hept-3-yl C17360 KCAIYJDHLVYANU-VPLCAKHXSA-N 200.07987 1.921 No matches found DDA for other ion 3, 5-Tetradecadiencarnitine HMDB0013331 IXOHTRSFILEKHO-NKBLVAAJSA-N 367.27233 8.562 No matches found No MS2 3,4-Dihydro-6-hydroxy-2,5,7,8-tetramethyl-2H-1-benzopyran-2-carboxylic acid HMDB0038804 GLEVLJDDWXEYCO-UHFFFAOYSA-N 250.12111 9.912 No matches found No MS2 3,4-Dihydroxybenzenesulfonic acid LTPDITOEDOAWRU-UHFFFAOYSA-N 189.99419 5.108 84.9 Multiple matches found DDA for preferred ion 3,4-Methyleneazelaic acid HMDB0059744 DHNSTMIMQCKEPC-UHFFFAOYSA-N 212.10541 7.45 No matches found DDA for preferred ion 3-Aminosalicylic acid HMDB0001972 IQGMRVWUTCYCST-UHFFFAOYSA-N 153.04269 2.702 70.5 Multiple matches found DDA for preferred ion 3-Dehydroquinic acid HMDB0012710 C00944 WVMWZWGZRAXUBK-SYTVJDICSA-N 190.04837 2.096 No matches found No MS2 3-Hydroxybenzoic acid HMDB0002466 C00587 IJFXRHURBJZNAO-UHFFFAOYSA-N 138.03205 7.309 86.3 Multiple matches found DDA for preferred ion 3-Hydroxybutyric acid HMDB0000357 C01089 WHBMMWSBFZVSSR-UHFFFAOYSA-N 104.04759 2.202 93.3 Multiple matches found DDA for preferred ion 3-Hydroxyhexadecadienoylcarnitine HMDB0013335 CPHHQDCIGLXPCO-IMMUWJHFSA-N 411.29853 8.502 No matches found No MS2 3-Hydroxyhexadecanoylcarnitine HMDB0013336 XKAZIAFZAQAHHG-BPGUCPLFSA-N 415.32996 9.009 No matches found No MS2 3-Hydroxysebacic acid HMDB0000350 OQYZCCKCJQWHIE-UHFFFAOYSA-N 218.1159 6.3 No matches found DDA for preferred ion 3-Hydroxysuberic acid HMDB0000325 ARJZZFJXSNJKGR-UHFFFAOYSA-N 190.08468 5.094 No matches found DDA for preferred ion 3-Hydroxytetradecanedioic acid HMDB0000394 CEDZIURHISELSQ-UHFFFAOYSA-N 274.17897 7.017 No matches found DDA for preferred ion 3-Hydroxytetradecanoyl carnitine HMDB0061640 GFAZJTUXMHGTOC-UHFFFAOYSA-N 387.29854 8.545 No matches found No MS2 3-hydroxytridecanoic acid HMDB0061655 CWSNHZHHWHLJIM-UHFFFAOYSA-N 230.18869 10.105 No matches found No MS2 3-Mercaptohexyl butyrate HMDB0038948 TZNJKOLXWHXDAF-UHFFFAOYSA-N 204.11902 1.458 No matches found No MS2 3-Methyladipic acid HMDB0000555 SYEOWUNSTUDKGM-YFKPBYRVSA-N 160.07398 5.797 87.2 Multiple matches found DDA for preferred ion 3-Methylglutarylcarnitine HMDB0000552 HFCPFJNSBPQJDP-NXEZZACHSA-N 289.15263 4.362 No matches found No MS2 3-Methylindole HMDB0000466 C08313 ZFRKQXVRDFCRJG-UHFFFAOYSA-N 131.0736 5.079 No matches found No MS2 3-Methylsulfolene FAYFWMOSHFCQPG-UHFFFAOYSA-N 132.0246 1.542 No matches found DDA for preferred ion 3-oxo-C12-HSL PHSRRHGYXQCRPU-AWEZNQCLSA-N 297.1949 8.957 No matches found No MS2 3-oxopalmitic acid HMDB0010733 ASICPMTWQSESKX-UHFFFAOYSA-N 270.22042 10.493 No matches found DDA for preferred ion 3-Oxotetradecanoic acid HMDB0010730 XLKOZYOVXNPWGT-UHFFFAOYSA-N 242.1889 9.891 No matches found DDA for preferred ion 3-Pyridin-3-yl-2-thiophen-2-ylprop-2-enenitrile DGMSKRCMDSDQKR-UHFFFAOYSA-N 212.0408 5.292 84 Single match found DDA for preferred ion 3-Tert-Butyladipic acid LHSCNQRBIIDZCB-UHFFFAOYSA-N 202.12108 6.228 66.1 Single match found DDA for preferred ion 4-(Trimethylammonio)butanoate HMDB0006831 JHPNVNIEXXLNTR-UHFFFAOYSA-N 145.11038 0.96 No matches found No MS2 4-Aminobenzoic acid HMDB0001392 C00568 ALYNCZNDIQEVRV-UHFFFAOYSA-N 137.04779 0.958 No matches found No MS2 4-Guanidinobutanoic acid HMDB0003464 C01035 TUHVEAJXIMEOSA-UHFFFAOYSA-N 145.08527 1.428 No matches found No MS2 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide HMDB0059971 FZTBEBWSWJPSHQ-AHLSELSJSA-N 402.11749 4.608 No matches found DDA for preferred ion 4-Hydroxybenzenesulfonic acid FEPBITJSIHRMRT-UHFFFAOYSA-N 173.99908 5.575 86.4 Multiple matches found DDA for preferred ion 4-Hydroxycinnamic acid HMDB0002035 C00811 NGSWKAQJJWESNS-ZZXKWVIFSA-N 164.04756 4.689 No matches found No MS2 4-Hydroxynonenal HMDB0004362 JVJFIQYAHPMBBX-FNORWQNLSA-N 156.11549 7.242 No matches found No MS2 4-Indolecarbaldehyde JFDDFGLNZWNJTK-UHFFFAOYSA-N 145.053 7.025 77.7 Single match found DDA for preferred ion 4-methoxy-3-(sulfooxy)benzoic acid HMDB0140929 VSFFJSSUGMYRMP-UHFFFAOYSA-N 247.99982 5.082 No matches found DDA for preferred ion 4-Methylene-2-oxoglutarate OARCEFMISOKEKI-UHFFFAOYSA-N 158.02158 6.692 No matches found No MS2 4'-N-desmethylolanzapine HMDB0060959 FHPIXVHJEIZKJW-UHFFFAOYSA-N 298.12527 5.239 No matches found DDA for preferred ion 4-Nitroaniline C02126 TYMLOMAKGOJONV-UHFFFAOYSA-N 138.04301 0.984 No matches found No MS2 5-Hydroxy-2-furoic acid HMDB0059784 JVUTYZQGCHCOPB-UHFFFAOYSA-N 128.01103 1.732 No matches found No MS2 5-Hydroxyindolepyruvate C05646 HKNXPMPZYQXTDD-UHFFFAOYSA-N 219.05371 7.56 No matches found DDA for preferred ion 5-Hydroxy-L-tryptophan HMDB0000472 C00643 LDCYZAJDBXYCGN-UHFFFAOYSA-N 220.08489 2.624 No matches found No MS2 5-Methylcytosine HMDB0002894 C02376 LRSASMSXMSNRBT-UHFFFAOYSA-N 125.05907 1.949 No matches found No MS2 5-Sulfosalicylic acid HMDB0011725 C16199 YCPXWRQRBFJBPZ-UHFFFAOYSA-N 217.98822 4.915 No matches found No MS2 6-Hydroxyindoleacetic acid HMDB0000763 C05635 DUUGKQCEGZLZNO-UHFFFAOYSA-N 191.05875 6.209 No matches found No MS2 6-Hydroxypentadecanedioic acid HMDB0031885 PNEJUHLZEPRMHF-UHFFFAOYSA-N 288.19471 6.136 No matches found No MS2 6-Methoxyquinoline HFDLDPJYCIEXJP-UHFFFAOYSA-N 159.06851 3.348 69.2 Single match found DDA for preferred ion 6-Oxo-pipecolinic acid HMDB0061705 FZXCPFJMYOQZCA-UHFFFAOYSA-N 143.05863 3.857 No matches found DDA for preferred ion 7-Mercaptoheptanoylthreonine C16594 MZUIODFZFFPDDR-SCZZXKLOSA-N 263.11928 4.655 No matches found DDA for preferred ion 8-hydroxy-deoxyguanosine HMDB0003333 HCAJQHYUCKICQH-VPENINKCSA-N 283.09173 3.031 No matches found No MS2 8-Hydroxyoctanoate HMDB0061914 KDMSVYIHKLZKET-UHFFFAOYSA-N 160.11036 7.864 No matches found No MS2 9-Decenoylcarnitine HMDB0013205 GOOOCIIXFLVRAG-UHFFFAOYSA-N 313.22533 7.552 No matches found No MS2 Acetaminophen HMDB0001859 RZVAJINKPMORJF-UHFFFAOYSA-N 151.06091 0.803 61.4 Single match found DDA for preferred ion Acetophenone HMDB0033910 C07113 KWOLFJPFCHCOCG-UHFFFAOYSA-N 120.05763 2.014 No matches found No MS2 Adenosine monophosphate HMDB0000045 C00020 UDMBCSSLTHHNCD-KQYNXXCUSA-N 347.06339 1.558 95.8 Multiple matches found DDA for preferred ion Adipic acid HMDB0000448 C06104 WNLRTRBMVRJNCN-UHFFFAOYSA-N 146.05829 2.659 85.7 Multiple matches found DDA for preferred ion Alantolactone HMDB0035906 C00262 PXOYOCNNSUAQNS-UHFFFAOYSA-N 232.14649 8.815 No matches found No MS2 Alanylglutamine HMDB0028685 HJCMDXDYPOUFDY-WHFBIAKZSA-N 217.10637 1.917 No matches found No MS2 Allantoin HMDB0000462 C01551 POJWUDADGALRAB-UHFFFAOYSA-N 158.04433 0.957 No matches found DDA for preferred ion Amidosulfonic acid HMDB0034830 IIACRCGMVDHOTQ-UHFFFAOYSA-N 96.98348 0.728 No matches found DDA for other ion Aminoadipic acid HMDB0000510 OYIFNHCXNCRBQI-UHFFFAOYSA-N 161.06897 1.796 No matches found No MS2 Apronal KSUUMAWCGDNLFK-UHFFFAOYSA-N 184.12134 4.817 No matches found No MS2 Arabinosylhypoxanthine HMDB0003040 UGQMRVRMYYASKQ-KBNQYOMWSA-N 268.08134 3.016 No matches found DDA for preferred ion Aspartyl-L-proline HMDB0002335 UKGGPJNBONZZCM-WDSKDSINSA-N 230.09032 1.597 No matches found No MS2 Aspartylphenylalanine HMDB0000706 YZQCXOFQZKCETR-UWVGGRQHSA-N 280.10593 5.291 No matches found No MS2 Asymmetric dimethylarginine HMDB0001539 C03626 YDGMGEXADBMOMJ-LURJTMIESA-N 202.14302 1.123 No matches found DDA for preferred ion Avocadene 1-acetate HMDB0031043 NLBYRERHXBTBBR-UHFFFAOYSA-N 328.26253 10.577 No matches found No MS2 Azelaic acid HMDB0000784 C08261 BDJRBEYXGGNYIS-UHFFFAOYSA-N 188.10542 6.963 90 Single match found DDA for preferred ion Bafetinib HMDB0240206 ZGBAJMQHJDFTQJ-DEOSSOPVSA-N 576.25497 9.762 No matches found No MS2 Baicalin IKIIZLYTISPENI-ZFORQUDYSA-N 446.08606 6.544 No matches found No MS2 Bardoxolone TXGZJQLMVSIZEI-UQMAOPSPSA-N 491.30183 9.175 No matches found No MS2 Benzaldehyde HMDB0006115 C00261 HUMNYLRZRPPJDN-UHFFFAOYSA-N 106.04191 4.074 No matches found No MS2 Benzoic acid HMDB0001870 C00539 WPYMKLBDIGXBTP-UHFFFAOYSA-N 122.03683 2.044 No matches found DDA for preferred ion Betaine HMDB0000043 C00719 KWIUHFFTVRNATP-UHFFFAOYSA-N 117.07898 0.989 90.1 Multiple matches found DDA for preferred ion Boc-Asn C01410 232.10591 1.842 No matches found No MS2 Butabarbital HMDB0014382 C07827 ZRIHAIZYIMGOAB-UHFFFAOYSA-N 212.11614 2.006 No matches found No MS2 Butopyronoxyl OKIJSNGRQAOIGZ-UHFFFAOYSA-N 226.12116 7.835 No matches found DDA for preferred ion Butyl lactate HMDB0040254 MRABAEUHTLLEML-UHFFFAOYSA-N 146.09469 7.166 No matches found No MS2 Cannabidiolic acid WVOLTBSCXRRQFR-DLBZAZTESA-N 358.21554 9.762 68.7 Single match found DDA for preferred ion Cerulenin DL-Cerulenin GVEZIHKRYBHEFX-GHMZBOCLSA-N 223.1215 8.081 No matches found No MS2 Chlorpromazine HMDB0014620 C06906 ZPEIMTDSQAKGNT-UHFFFAOYSA-N 318.0958 7.939 94.8 Single match found DDA for preferred ion Cholic acid HMDB0000619 C00695 BHQCQFFYRZLCQQ-OELDTZBJSA-N 408.28915 8.79 85.4 Multiple matches found DDA for preferred ion Cinnamoylglycine HMDB0011621 YAADMLWHGMUGQL-VOTSOKGWSA-N 205.07432 6.94 80.3 Multiple matches found DDA for preferred ion cis-3-Hexenyl phenylacetate HMDB0038281 FJKFIIYSBXHBCT-ARJAWSKDSA-N 218.13077 8.525 No matches found No MS2 cis-4-Decenedioic acid HMDB0000603 CXGDCGIPEJKSCK-IWQZZHSRSA-N 200.10545 7.224 No matches found DDA for preferred ion Citric acid HMDB0000094 C00158 KRKNYBCHXYNGOX-UHFFFAOYSA-N 192.02756 1.69 94.4 Multiple matches found DDA for preferred ion Citrinin HMDB0041857 C16765 CQIUKKVOEOPUDV-IYSWYEEDSA-N 250.08486 7.181 73.4 Single match found DDA for preferred ion Coumarin HMDB0001218 C05851 ZYGHJZDHTFUPRJ-UHFFFAOYSA-N 146.03685 2.046 No matches found No MS2 Creatine HMDB0000064 C00300 CVSVTCORWBXHQV-UHFFFAOYSA-N 131.06957 1.138 92.1 Single match found DDA for preferred ion Creatinine HMDB0000562 C00791 DDRJAANPRJIHGJ-UHFFFAOYSA-N 113.059 0.944 No matches found DDA for other ion Cyclohexanecarboxylic acid HMDB0031342 C09822 NZNMSOFKMUBTKW-UHFFFAOYSA-N 128.08411 6.231 No matches found DDA for preferred ion Cycloserine HMDB0014405 C08057 DYDCUQKUCUHJBH-UWTATZPHSA-N 102.0431 0.729 No matches found No MS2 Cytidine HMDB0000089 C00475 UHDGCWIWMRVCDJ-XVFCMESISA-N 243.0856 1.487 No matches found No MS2 Cytosine HMDB0000630 C00380 OPTASPLRGRRNAP-UHFFFAOYSA-N 111.04372 0.997 No matches found No MS2 D-1,5-Anhydrofructose HMDB0041561 OCLOLUFOLJIQDC-UHFFFAOYSA-N 162.0533 0.955 No matches found DDA for preferred ion D-2-Hydroxyglutaric acid HMDB0000606 C01087 HWXBTNAVRSUOJR-GSVOUGTGSA-N 148.0375 1.745 No matches found No MS2 Daidzein HMDB0003312 C10208 ZQSIJRDFPHDXIC-UHFFFAOYSA-N 254.05783 7.34 No matches found No MS2 DEHYDROASCORBIC ACID SBJKKFFYIZUCET-JLAZNSOCSA-N 174.01673 1.673 No matches found No MS2 Demonomethylchlorpromazine HMDB0061135 YHFXGBOUSIKGMZ-UHFFFAOYSA-N 304.08017 7.87 No matches found No MS2 Dethiobiotin HMDB0003581 C01909 AUTOLBMXDDTRRT-UHFFFAOYSA-N 214.13186 2.382 No matches found No MS2 Diacetyl HMDB0003407 C00741 QSJXEFYPDANLFS-UHFFFAOYSA-N 86.03675 1.846 No matches found No MS2 Dibutyl malate HMDB0031696 PDSCSYLDRHAHOX-UHFFFAOYSA-N 246.14738 7.209 No matches found DDA for preferred ion Dibutyl phthalate HMDB0033244 C14214 DOIRQSBPFJWKBE-UHFFFAOYSA-N 278.15256 9.886 No matches found No MS2 DL-Arginine ODKSFYDXXFIFQN-UHFFFAOYSA-N 174.11182 0.893 96.2 Multiple matches found DDA for preferred ion DL-Glutamate HMDB0060475 C00302 WHUUTDBJXJRKMK-UHFFFAOYSA-N 147.05329 1.088 No matches found No MS2 DL-Glutamine HMDB0003423 C00819 ZDXPYRJPNDTMRX-UHFFFAOYSA-N 146.06926 1.065 84.6 Multiple matches found DDA for preferred ion DL-Ornithine AHLPHDHHMVZTML-UHFFFAOYSA-N 132.08996 0.767 No matches found DDA for other ion DL-TYROSINE OUYCCCASQSFEME-UHFFFAOYSA-N 181.07404 2.011 No matches found No MS2 D-Malic acid HMDB0031518 C00497 BJEPYKJPYRNKOW-UWTATZPHSA-N 134.02193 1.039 94.6 Multiple matches found DDA for preferred ion D-Mannose HMDB0000169 C00936 WQZGKKKJIJFFOK-PQMKYFCFSA-N 180.06404 0.918 94.6 Multiple matches found DDA for preferred ion Docosahexaenoic acid HMDB0002183 C06429 MBMBGCFOFBJSGT-KUBAVDMBSA-N 328.24128 11.289 83.8 Single match found DDA for preferred ion Dodecanedioic acid HMDB0000623 C02678 TVIDDXQYHWJXFK-UHFFFAOYSA-N 230.15236 8.27 82 Multiple matches found DDA for preferred ion D-Phenyllactic acid HMDB0000563 VOXXWSYKYCBWHO-UHFFFAOYSA-N 166.06337 6.573 87.1 Multiple matches found DDA for preferred ion D-Proline HMDB0003411 C00763 ONIBWKKTOPOVIA-SCSAIBSYSA-N 115.06338 0.968 90.1 Multiple matches found DDA for preferred ion Drostanolone propionate NOTIQUSPUUHHEH-UXOVVSIBSA-N 360.26647 9.298 No matches found No MS2 D-Tryptophan HMDB0013609 C00525 QIVBCDIJIAJPQS-SECBINFHSA-N 204.09029 5.078 96.8 Multiple matches found DDA for preferred ion Ecgonine HMDB0006548 C10858 PHMBVCPLDPDESM-RLXKETGRSA-N 185.10551 6.888 69.7 Single match found DDA for preferred ion Ectoine WQXNXVUDBPYKBA-YFKPBYRVSA-N 142.07443 0.975 No matches found DDA for other ion Eicosapentaenoic acid HMDB0001999 C06428 JAZBEHYOTPTENJ-JLNKQSITSA-N 302.22436 10.272 No matches found No MS2 Equol HMDB0002209 C14131 ADFCQWZHKCXPAJ-GFCCVEGCSA-N 242.09446 7.911 No matches found No MS2 Ethyl 4-ethoxybenzoate HMDB0059898 HRAQMGWTPNOILP-UHFFFAOYSA-N 194.09433 9.624 No matches found DDA for preferred ion Ethyl glucuronide HMDB0010325 IWJBVMJWSPZNJH-UQGZVRACSA-N 222.07427 4.636 No matches found DDA for preferred ion Ferulic acid 4-O-sulfate HMDB0029200 PZPATWACAAOHTJ-HWKANZROSA-N 274.01577 5.857 No matches found DDA for preferred ion Fumaric acid HMDB0000134 C00122 VZCYOOQTPOCHFL-OWOJBTEDSA-N 116.01127 1.934 89.1 Multiple matches found DDA for preferred ion Furcatin HLTAEJNADMCLOV-LTRJMQNCSA-N 428.16672 11.308 No matches found DDA for preferred ion Furfural HMDB0032914 C14279 HYBBIBNJHNGZAN-UHFFFAOYSA-N 96.02124 0.956 No matches found DDA for other ion Gaboxadol C13693 D04282 140.05868 0.979 No matches found No MS2 Galactitol HMDB0000107 C01697 FBPFZTCFMRRESA-UHFFFAOYSA-N 182.07947 0.884 No matches found No MS2 gamma-Glu-gln JBFYFLXEJFQWMU-WDSKDSINSA-N 275.11187 0.965 No matches found No MS2 Gibberellin A53 HMDB0036895 C06094 CZEMYYICWZPENF-VOLTXKGXSA-N 348.19467 10.795 No matches found DDA for preferred ion Ginkgoic acid YXHVCZZLWZYHSA-FPLPWBNLSA-N 346.25178 10.746 No matches found No MS2 Gluconic acid HMDB0000625 C00257 RGHNJXZEOKUKBD-SQOUGZDYSA-N 196.05888 1.123 80.1 Multiple matches found DDA for preferred ion Glu-Gly HMDB0028819 LSPKYLAFTPBWIL-BYPYZUCNSA-N 204.07462 0.966 No matches found No MS2 Glutamylmethionine HMDB0028825 SXGAGTVDWKQYCX-BQBZGAKWSA-N 278.09379 4.003 No matches found No MS2 Glycerol HMDB0000131 C00116 PEDCQBHIVMGVHV-UHFFFAOYSA-N 92.04738 0.975 No matches found DDA for other ion Glycerol 3-phosphate HMDB0000126 C00093 AWUCVROLDVIAJX-GSVOUGTGSA-N 172.01415 1.14 No matches found DDA for other ion Glycerophosphocholine HMDB0000086 C00670 SUHOQUVVVLNYQR-MRVPVSSYSA-N 257.10292 0.903 No matches found No MS2 Glycocholic acid HMDB0000138 C01921 RFDAIACWWDREDC-FRVQLJSFSA-N 465.31007 8.159 87.9 Single match found DDA for preferred ion Glycyl-L-leucine HMDB0000759 C02155 DKEXFJVMVGETOO-LURJTMIESA-N 188.11626 1.467 No matches found No MS2 Glycyl-Lysine HMDB0028846 IKAIKUBBJHFNBZ-UHFFFAOYSA-N 203.12709 1.907 No matches found No MS2 Glycylproline HMDB0000721 KZNQNBZMBZJQJO-YFKPBYRVSA-N 172.0851 0.977 No matches found No MS2 Glycyl-Threonine HMDB0028851 OLIFSFOFKGKIRH-UHFFFAOYSA-N 176.07985 1.51 No matches found DDA for preferred ion Guaifenesin HMDB0004998 HSRJKNPTNIJEKV-UHFFFAOYSA-N 198.08987 7.034 No matches found DDA for preferred ion Guanine HMDB0000132 C00242 UYTPUPDQBNUYGX-UHFFFAOYSA-N 151.04952 3.018 74 Multiple matches found DDA for preferred ion Heptanoylcarnitine HMDB0013238 VDPCTFWULDLKHT-UHFFFAOYSA-N 273.19425 6.89 No matches found No MS2 Hexadecanedioic acid HMDB0000672 C19615 QQHJDPROMQRDLA-UHFFFAOYSA-N 286.21529 9.64 85.7 Single match found DDA for preferred ion Hexadecanedioic acid mono-L-carnitine ester HMDB0000712 UNHCPLSWMNPZTD-UHFFFAOYSA-N 429.3093 8.182 No matches found DDA for preferred ion Hexahomomethionine C17233 XVGBKWQWYRNGDG-UHFFFAOYSA-N 233.14525 7.193 No matches found No MS2 Hexanamide ALBYIUDWACNRRB-UHFFFAOYSA-N 115.09975 0.966 No matches found DDA for preferred ion Hexanoylcarnitine HMDB0000756 VVPRQWTYSNDTEA-LLVKDONJSA-N 259.17849 6.386 No matches found No MS2 Hexanoylglycine HMDB0000701 UPCKIPHSXMXJOX-UHFFFAOYSA-N 173.10562 6.604 88.7 Multiple matches found DDA for preferred ion Hippuric acid HMDB0000714 C01586 QIAFMBKCNZACKA-UHFFFAOYSA-N 179.05864 5.871 92.4 Multiple matches found DDA for preferred ion Homocitrulline HMDB0000679 C02427 XIGSAGMEBXLVJJ-YFKPBYRVSA-N 189.11142 0.949 No matches found No MS2 Homovanillic acid HMDB0000118 C05582 QRMZSPFSDQBLIX-UHFFFAOYSA-N 182.05817 4.688 No matches found No MS2 Hydroxyacetylaminofluorene SOKUIEGXJHVFDV-UHFFFAOYSA-N 239.09467 4.253 No matches found No MS2 Hypoxanthine HMDB0000157 C00262 FDGQSTZJBFJUBT-UHFFFAOYSA-N 136.03865 3.058 86.3 Multiple matches found DDA for preferred ion Imidazoleacetic acid HMDB0002024 C02835 PRJKNHOMHKJCEJ-UHFFFAOYSA-N 126.04299 4.265 No matches found DDA for preferred ion Indole HMDB0000738 C00463 SIKJAQJRHWYJAI-UHFFFAOYSA-N 117.0579 5.079 No matches found No MS2 Indole-3-acetic acid SEOVTRFCIGRIMH-UHFFFAOYSA-N 175.06356 7.177 No matches found No MS2 Indole-3-acrylic acid PLVPPLCLBIEYEA-AATRIKPKSA-N 187.06344 5.079 91.2 Multiple matches found DDA for preferred ion Indolelactic acid HMDB0000671 C02043 XGILAAMKEQUXLS-JTQLQIEISA-N 205.07427 6.728 92 Multiple matches found DDA for preferred ion Inosinic acid HMDB0000175 C00130 GRSZFWQUAKGDAV-KQYNXXCUSA-N 348.0476 1.716 92.3 Single match found DDA for preferred ion Inulicin QKVABRCMWRXFAF-HMTTWLPMSA-N 308.16347 9.269 No matches found No MS2 Isobutyrylglycine HMDB0000730 DCICDMMXFIELDF-UHFFFAOYSA-N 145.07424 4.105 86.2 Multiple matches found DDA for preferred ion Isotetrandrine HMDB0030174 C17060 WVTKBKWTSCPRNU-UHFFFAOYSA-N 622.30466 10.925 No matches found DDA for other ion Isovalerylglycine HMDB0000678 ZRQXMKMBBMNNQC-UHFFFAOYSA-N 159.08993 5.662 87.9 Multiple matches found DDA for preferred ion Juliflorine JOTBJXJGDRSICD-TWELVPRFSA-N 629.58601 0.911 No matches found No MS2 Kynurenine C01718 YGPSJZOEDVAXAB-UHFFFAOYSA-N 208.08488 3.888 No matches found No MS2 L-Acetylcarnitine HMDB0000201 C02571 RDHQFKQIGNGIED-MRVPVSSYSA-N 203.11588 1.486 95.7 Single match found DDA for preferred ion L-Alanine HMDB0000161 C00041 QNAYBMKLOCPYGJ-REOHCLBHSA-N 89.04768 0.913 No matches found DDA for other ion L-Asparagine HMDB0000168 C00152 DCXYFEDJOCDNAF-REOHCLBHSA-N 132.05357 1.416 No matches found No MS2 Lauroyl diethanolamide HMDB0032358 AOMUHOFOVNGZAN-UHFFFAOYSA-N 287.24617 7.421 No matches found No MS2 Leucyl-Glutamate HMDB0028928 NFNVDJGXRFEYTK-UHFFFAOYSA-N 260.13738 5.246 No matches found DDA for preferred ion Leucylproline HMDB0011175 VTJUNIYRYIAIHF-IUCAKERBSA-N 228.14747 1.828 No matches found No MS2 Leukotriene B4 HMDB0001085 C02165 VNYSSYRCGWBHLG-AMOLWHMGSA-N 336.23124 9.192 No matches found No MS2 Levocarnitine HMDB0062496 C00318 PHIQHXFUZVPYII-ZCFIWIBFSA-N 161.10525 1.055 92.8 Multiple matches found DDA for preferred ion Lexibulin D10073 MTJHLONVHHPNSI-IBGZPJMESA-N 434.24466 6.778 No matches found No MS2 L-Histidine HMDB0000177 C00135 HNDVDQJCIGZPNO-YFKPBYRVSA-N 155.06962 0.835 68.6 Single match found DDA for preferred ion Linolenelaidic acid HMDB0030964 DTOSIQBPPRVQHS-UHFFFAOYSA-N 278.2246 8.904 No matches found No MS2 Linoleyl carnitine HMDB0006469 MJLXQSQYKZWZCB-DQFWFXSYSA-N 423.33494 9.301 No matches found No MS2 L-Isoleucine HMDB0000172 C00407 AGPKZVBTJJNPAG-WHFBIAKZSA-N 131.09468 2.39 90 Multiple matches found DDA for preferred ion L-Lactic acid HMDB0000190 C00186 JVTAAEKCZFNVCJ-REOHCLBHSA-N 90.03191 1.515 95.6 Multiple matches found DDA for preferred ion L-Leucine HMDB0000687 C00123 ROHFNLRQFUQHCH-YFKPBYRVSA-N 131.09498 6.305 No matches found No MS2 L-Methionine HMDB0000696 C00073 FFEARJCKVFRZRR-BYPYZUCNSA-N 149.05114 1.51 94.7 Multiple matches found DDA for preferred ion L-Norleucine HMDB0001645 C01933 LRQKBLKVPFOOQJ-YFKPBYRVSA-N 131.09472 2.219 96.7 Multiple matches found DDA for preferred ion Lotaustralin HMDB0033865 C08334 WEWBWVMTOYUPHH-UHFFFAOYSA-N 261.12135 1.855 No matches found No MS2 L-Palmitoylcarnitine HMDB0000222 C02990 XOMRRQXKHMYMOC-OAQYLSRUSA-N 399.335 9.451 No matches found No MS2 L-Prolinamide C19781 VLJNHYLEOZPXFW-BYPYZUCNSA-N 114.07939 0.776 No matches found DDA for preferred ion L-Serine HMDB0000187 C00065 MTCFGRXMJLQNBG-REOHCLBHSA-N 105.04263 1.066 No matches found No MS2 L-Threonine HMDB0000167 C00188 AYFVYJQAPQTCCC-GBXIJSLDSA-N 119.05829 1.071 No matches found No MS2 L-Valine HMDB0000883 C00183 KZSNJWFQEVHDMF-BYPYZUCNSA-N 117.07897 1.376 94.7 Multiple matches found DDA for preferred ion Ly-290411 HMDB0060987 FPDIERBPQFAFSI-UHFFFAOYSA-N 328.13579 4.417 No matches found No MS2 Lysine HMDB0000182 C00047 KDXKERNSBIXSRK-YFKPBYRVSA-N 146.10563 0.771 92.2 Multiple matches found DDA for preferred ion LysoPC(16:1(9Z)/0:0) HMDB0010383 C04230 LFUDDCMNKWEORN-ZXEGGCGDSA-N 493.31715 9.528 No matches found DDA for preferred ion Malic acid HMDB0000156 C00149 BJEPYKJPYRNKOW-UHFFFAOYSA-N 134.02192 1.266 91.5 Multiple matches found DDA for preferred ion methadone-d9 USSIQXCVUWKGNF-MXOMHCEVSA-N 317.95602 0.806 86.3 No matches found DDA for preferred ion Metharbital HMDB0014606 FWJKNZONDWOGMI-UHFFFAOYSA-N 198.10063 4.328 No matches found No MS2 Methohexital HMDB0014617 C07844 NZXKDOXHBHYTKP-UHFFFAOYSA-N 262.1317 5.733 No matches found No MS2 Methyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzoate HMDB0032796 ABFHVQPVDSMGNR-UHFFFAOYSA-N 254.11622 7.844 No matches found DDA for preferred ion Methylsuccinic acid HMDB0001844 WXUAQHNMJWJLTG-VKHMYHEASA-N 132.04265 3.532 88.6 Multiple matches found DDA for preferred ion Mevalonic acid HMDB0000227 C00418 KJTLQQUUPVSXIM-UHFFFAOYSA-N 148.07395 2.187 No matches found DDA for preferred ion MG(0:0/20:4(5Z,8Z,11Z,14Z)/0:0) HMDB0004666 C13856 RCRCTBLIHCHWDZ-DOFZRALJSA-N 378.27816 9.299 No matches found DDA for preferred ion Midodrine HMDB0014356 C07890 PTKSEFOSCHHMPD-UHFFFAOYSA-N 254.12645 4.791 No matches found No MS2 Myristic acid HMDB0000806 C06424 TUNFSRHWOTWDNC-UHFFFAOYSA-N 228.20968 9.042 No matches found No MS2 N1-(5-Phospho-a-D-ribosyl)-5,6-dimethylbenzimidazole HMDB0003882 C04778 ZMRGXEJKZPRBPJ-SYQHCUMBSA-N 358.09119 4.683 No matches found DDA for preferred ion N1-Acetylspermidine HMDB0001276 C00612 MQTAVJHICJWXBR-UHFFFAOYSA-N 187.16859 0.884 No matches found No MS2 N2-Acetylornithine HMDB0003357 C00437 JRLGPAXAGHMNOL-LURJTMIESA-N 174.10064 0.985 No matches found DDA for preferred ion N4-Acetylcytidine HMDB0005923 NIDVTARKFBZMOT-PEBGCTIMSA-N 285.09626 4.391 No matches found No MS2 Nabilone HMDB0014629 GECBBEABIDMGGL-RTBURBONSA-N 372.26661 8.79 No matches found No MS2 N-Acetylglutamine HMDB0006029 KSMRODHGGIIXDV-YFKPBYRVSA-N 188.07988 1.502 No matches found No MS2 N-Acetyl-L-aspartic acid HMDB0000812 C01042 OTCCIMWXFLJLIA-BYPYZUCNSA-N 175.04855 1.535 No matches found No MS2 N-Acetyl-L-glutamic acid HMDB0001138 C00624 RFMMMVDNIPUKGG-YFKPBYRVSA-N 189.06418 1.93 No matches found No MS2 N-Acetyl-L-methionine HMDB0011745 C02712 XUYPXLNMDZIRQH-LURJTMIESA-N 191.06221 5.358 No matches found DDA for preferred ion N-Acetyl-L-phenylalanine HMDB0000512 C03519 CBQJSKKFNMDLON-JTQLQIEISA-N 207.08992 6.786 63.6 Single match found DDA for preferred ion N-Acetyl-L-tyrosine HMDB0000866 C01657 CAHKINHBCWCHCF-JTQLQIEISA-N 223.08495 5.316 90.7 Single match found DDA for preferred ion N-Acetylvanilalanine HMDB0011716 UKDKTHYZLXZOSS-UHFFFAOYSA-N 253.09577 5.558 No matches found DDA for preferred ion N-Formyl-L-methionine HMDB0001015 C03145 PYUSHNKNPOHWEZ-YFKPBYRVSA-N 177.04625 4.449 80.4 Single match found DDA for preferred ion N-Gluconyl ethanolamine HMDB0032293 DTMUKVUZNZJFNO-UHFFFAOYSA-N 239.10053 4.641 No matches found DDA for preferred ion Niacinamide HMDB0001406 C00153 DFPAKSUCGFBDDF-UHFFFAOYSA-N 122.04803 1.626 94.8 Single match found DDA for preferred ion N-Lauroylglycine HMDB0013272 JWGGSJFIGIGFSQ-UHFFFAOYSA-N 257.19996 9.638 No matches found No MS2 N-methyl-L-glutamic Acid HMDB0062660 C01046 XLBVNMSMFQMKEY-BYPYZUCNSA-N 161.06889 0.967 Multiple matches found DDA for preferred ion N-Methylmescaline C08310 OTXANOLOOUNVSR-UHFFFAOYSA-N 225.13657 6.478 No matches found DDA for other ion N-Stearoyl tyrosine HMDB0062343 YKWCFTGLODSOSB-VWLOTQADSA-N 447.33491 9.295 No matches found No MS2 N-Undecanoylglycine HMDB0013286 HEUQYIQQCNOXOG-UHFFFAOYSA-N 243.18373 8.009 No matches found DDA for preferred ion O-heptadecanoylcarnitine HMDB0006210 DWSFAVOTORHAAL-UHFFFAOYSA-N 413.35043 9.633 No matches found No MS2 Olanzapine HMDB0005012 C07322 KVWDHTXUZHCGIO-UHFFFAOYSA-N 312.14087 5.295 91.1 Single match found DDA for preferred ion olivetolic acid SXFKFRRXJUJGSS-UHFFFAOYSA-N 224.10549 7.662 No matches found DDA for preferred ion o-Methoxyphenyl sulfate HMDB0060013 AQTYXAPIHMXAAV-UHFFFAOYSA-N 204.00995 5.077 No matches found DDA for preferred ion Ophthalmic acid HMDB0005765 JCMUOFQHZLPHQP-BQBZGAKWSA-N 289.12753 1.799 No matches found No MS2 Oxidized glutathione HMDB0003337 C00127 YPZRWBKMTBYPTK-BJDJZHNGSA-N 612.15232 2.084 75.8 Multiple matches found DDA for preferred ion Oxoglutaric acid HMDB0000208 C00026 KPGXRSRHYNQIFN-UHFFFAOYSA-N 146.02192 1.05 No matches found DDA for preferred ion Oxybuprocaine HMDB0015029 CMHHMUWAYWTMGS-UHFFFAOYSA-N 308.21027 9.04 No matches found No MS2 Palmitelaidic acid HMDB0012328 SECPZKHBENQXJG-BQYQJAHWSA-N 254.22454 9.901 No matches found No MS2 Palmitic acid HMDB0000220 C00249 IPCSVZSSVZVIGE-UHFFFAOYSA-N 256.24109 9.452 No matches found No MS2 Pantothenic acid HMDB0000210 C00864 GHOKWGTUZJEAQD-ZETCQYMHSA-N 219.11089 4.557 92.3 Single match found DDA for preferred ion PD-128042 WAFNZAURAWBNDZ-UHFFFAOYSA-N 393.28813 8.799 No matches found No MS2 Pentadecanoylcarnitine HMDB0062517 MDDWQHVKSHTZTD-UHFFFAOYSA-N 385.31923 9.257 No matches found No MS2 Pentahomomethionine C17229 GYYOKOIBHIWNHE-UHFFFAOYSA-N 219.12948 6.707 No matches found No MS2 Phe-glu JXWLMUIXUXLIJR-QWRGUYRKSA-N 294.12199 5.512 No matches found DDA for preferred ion Phenobarbital HMDB0015305 C07434 DDBREPKUVSBGFI-UHFFFAOYSA-N 232.08514 6.451 No matches found DDA for preferred ion Phenylacetylglycine HMDB0000821 C05598 UTYVDVLMYQPLQB-UHFFFAOYSA-N 193.07456 6.202 87.9 Multiple matches found DDA for preferred ion Phenylalanine HMDB0000159 C00079 COLNVLDHVKWLRT-QMMMGPOBSA-N 165.07919 4.069 97.6 Multiple matches found DDA for preferred ion Phenylhydrazine HKOOXMFOFWEVGF-UHFFFAOYSA-N 108.06884 0.765 No matches found No MS2 Phosphoric acid HMDB0002142 C00009 NBIIXXVUZAFLBC-UHFFFAOYSA-N 97.97709 1.114 No matches found DDA for preferred ion Phytosphingosine HMDB0004610 C12144 AERBNCYCJBRYDG-KSZLIROESA-N 317.29323 8.816 No matches found DDA for preferred ion Pipazethate HMDB0015686 DTVJXCOMJLLMAK-UHFFFAOYSA-N 399.16188 6.45 No matches found DDA for preferred ion Pivagabine D07342 SRPNQDXRVRCTNK-UHFFFAOYSA-N 187.12132 7.197 No matches found DDA for preferred ion Platelet-activating factor HMDB0062195 HVAUUPRFYPCOCA-AREMUKBSSA-N 523.36418 10.911 No matches found DDA for preferred ion Porphobilinogen HMDB0000245 C00931 QSHWIQZFGQKFMA-UHFFFAOYSA-N 226.09553 4.497 No matches found No MS2 Prohydrojasmon C18538 IPDFPNNPBMREIF-CHWSQXEVSA-N 254.18892 9.854 No matches found DDA for preferred ion Proline HMDB0000162 C00148 ONIBWKKTOPOVIA-BYPYZUCNSA-N 115.06338 1.146 No matches found No MS2 Promazine HMDB0014564 C07379 ZGUGWUXLJSTTMA-UHFFFAOYSA-N 284.13479 7.55 95.7 Multiple matches found DDA for preferred ion Promazine 5-sulfoxide HMDB0013938 KSHDHDWHIWBNHA-UHFFFAOYSA-N 300.12989 6.304 No matches found No MS2 Propionylcarnitine HMDB0000824 UFAHZIUFPNSHSL-MRVPVSSYSA-N 217.13154 2.59 92.4 Single match found DDA for preferred ion Propylparaben HMDB0032574 QELSKZZBTMNZEB-UHFFFAOYSA-N 180.07881 6.752 No matches found No MS2 Purine HMDB0001366 C15587 KDCGOANMDULRCW-UHFFFAOYSA-N 120.04234 1.677 63.8 Single match found DDA for preferred ion Pyridoxal 5'-phosphate HMDB0001491 C00018 NGVDGCNFYWLIFO-UHFFFAOYSA-N 247.02397 5.922 No matches found No MS2 Pyrogallol C01108 WQGWDDDVZFFDIG-UHFFFAOYSA-N 126.03197 5.237 No matches found No MS2 Pyrogallol-2-O-glucuronide HMDB0060017 SOHXEAWMMVSJFL-COGRHJPHSA-N 302.06409 4.279 No matches found DDA for preferred ion Pyrogallol-2-O-sulphate HMDB0060018 XADBYTWTQXSBAF-UHFFFAOYSA-N 205.98895 5.108 No matches found DDA for preferred ion Pyroglutamic acid HMDB0000267 C01879 ODHCTXKNWHHXJC-VKHMYHEASA-N 129.04269 1.065 No matches found DDA for preferred ion Pyruvic acid HMDB0000243 C00022 LCTONWCANYUPML-UHFFFAOYSA-N 88.01633 1.316 92.4 Single match found DDA for preferred ion Retinyl beta-glucuronide HMDB0010340 IYHVRAMISWFIRU-GMBUFXMQSA-N 462.26399 7.917 No matches found No MS2 Ribothymidine HMDB0000884 DWRXFEITVBNRMK-JXOAFFINSA-N 258.08526 0.976 No matches found No MS2 Rizatriptan HMDB0015088 ULFRLSNUDGIQQP-UHFFFAOYSA-N 269.16333 7.017 No matches found No MS2 Sakacin P HMDB0038239 VMETVXNVLXCEFC-UHFFFAOYSA-N 216.1111 3.992 No matches found No MS2 Salbutamol HMDB0001937 C11770 NDAUXUAQIAJITI-UHFFFAOYSA-N 239.15253 8.489 No matches found DDA for preferred ion Secoisolariciresinol HMDB0013692 C18167 PUETUDUXMCLALY-HOTGVXAUSA-N 362.17266 8.76 No matches found No MS2 Serotonin HMDB0000259 C00780 QZAYGJVTTNCVMB-UHFFFAOYSA-N 176.09505 3.352 80.6 Multiple matches found DDA for preferred ion Serratanidine C09899 YCOAYVRPLHVBDP-YSHXYTTRSA-N 295.17861 9.299 No matches found DDA for preferred ion Sorbitan laurate HMDB0029885 LWZFANDGMFTDAV-UHFFFAOYSA-N 346.23636 7.881 No matches found DDA for preferred ion Spermidine HMDB0001257 C00315 ATHGHQPFGPMSJY-UHFFFAOYSA-N 145.15805 0.754 No matches found DDA for preferred ion Spermine HMDB0001256 C00750 PFNFFQXMRSDOHW-UHFFFAOYSA-N 202.21584 0.767 No matches found DDA for preferred ion Sphinganine HMDB0000269 C00836 OTKJDMGTUTTYMP-ZWKOTPCHSA-N 301.2981 9.114 No matches found DDA for preferred ion Sphinganine 1-phosphate HMDB0001383 C01120 YHEDRJPUIRMZMP-ZWKOTPCHSA-N 381.26472 9.378 No matches found DDA for preferred ion Sphingosine 1-phosphate HMDB0000277 C06124 DUYSYHSSBDVJSM-KRWOKUGFSA-N 379.24953 9.229 No matches found DDA for preferred ion Suberic acid HMDB0000893 C08278 TYFQFVWCELRYAO-UHFFFAOYSA-N 174.08961 6.421 88.2 Single match found DDA for preferred ion Succinic acid HMDB0000254 C00042 KDYFGRWQOYBRFD-UHFFFAOYSA-N 118.0269 2.026 90.9 Multiple matches found DDA for preferred ion Taurine HMDB0000251 C00245 XOAAWQZATWQOTB-UHFFFAOYSA-N 125.01489 1.013 93 Single match found DDA for preferred ion Taurochenodeoxycholic acid HMDB0000951 C05465 BHTRKEVKTKCXOH-BJLOMENOSA-N 499.29855 8.827 96.3 Multiple matches found DDA for preferred ion Tetraacetylethylenediamine HMDB0040573 BGRWYDHXPHLNKA-UHFFFAOYSA-N 228.11117 1.307 No matches found No MS2 Tetradecanedioic acid HMDB0000872 HQHCYKULIHKCEB-UHFFFAOYSA-N 258.18399 9.009 86.3 Single match found DDA for preferred ion Tetrahydrocortisol HMDB0000949 C05465 AODPIQQILQLWGS-OBRSLYEHSA-N 366.24166 7.76 No matches found DDA for preferred ion Tetrahydrocortisone HMDB0000903 SYGWGHVTLUBCEM-SDYDLROXSA-N 364.22615 11.383 No matches found No MS2 Threonic acid HMDB0062620 C01620 JPIJQSOTBSSVTP-STHAYSLISA-N 136.0376 1.126 83.2 Multiple matches found DDA for preferred ion Threonylphenylalanine HMDB0029068 IQHUITKNHOKGFC-MIMYLULJSA-N 266.12673 2.408 No matches found No MS2 THREO-SPHINGOSINE, (-)- WWUZIQQURGPMPG-DNWQSSKHSA-N 299.28234 8.978 No matches found No MS2 Thymopentin PSWFFKRAVBDQEG-YGQNSOCVSA-N 679.36284 6.518 No matches found No MS2 Tiglylcarnitine HMDB0002366 WURBQCVBQNMUQT-OLKPEBQYSA-N 243.14786 6.486 No matches found DDA for preferred ion Tiglylglycine HMDB0000959 WRUSVQOKJIDBLP-HWKANZROSA-N 157.07438 5.273 79.4 Multiple matches found DDA for preferred ion Timonacic DZLNHFMRPBPULJ-UHFFFAOYSA-N 133.01981 6.034 No matches found No MS2 Tranexamic Acid HMDB0014447 C12535 GYDJEQRTZSCIOI-UHFFFAOYSA-N 157.11051 0.995 No matches found No MS2 trans-2-Dodecenoylcarnitine HMDB0013326 JEOZLTJHDSKQIT-CLVCIHKQSA-N 341.25677 8.324 No matches found No MS2 trans-Hexadec-2-enoyl carnitine HMDB0006317 SOYNLLDADLOGAM-ISLYRVAYSA-N 397.31939 9.178 No matches found No MS2 Traumatic acid HMDB0000933 C16308 MAZWDMBCPDUFDJ-VQHVLOKHSA-N 228.13683 8.008 No matches found DDA for preferred ion Traumatin HMDB0037326 C16309 INMKWUNQKOWGEZ-VQHVLOKHSA-N 212.14136 8.161 No matches found No MS2 Trepibutone D01365 YPTFHLJNWSJXKG-UHFFFAOYSA-N 310.14244 7.309 No matches found No MS2 Triacetin HMDB0029592 URAYPUMNDPQOKB-UHFFFAOYSA-N 218.07958 5.074 No matches found DDA for preferred ion Tridecanedioic acid HMDB0002327 DXNCZXXFRKPEPY-UHFFFAOYSA-N 244.1681 8.677 No matches found DDA for preferred ion Tridecanoylglycine HMDB0013317 BTHNNPTZHGZNAO-UHFFFAOYSA-N 271.21504 8.725 No matches found No MS2 Triethyl citrate HMDB0034263 DOOTYTYQINUNNV-UHFFFAOYSA-N 276.12093 6.257 No matches found No MS2 Trifluoroacetic acid HMDB0014118 DTQVDTLACAAQTR-UHFFFAOYSA-N 113.99318 0.816 No matches found DDA for preferred ion Trimethadione HMDB0014491 IRYJRGCIQBGHIV-UHFFFAOYSA-N 143.05832 0.941 No matches found No MS2 Tryptophol HMDB0003447 C00955 MBBOMCVGYCRMEA-UHFFFAOYSA-N 161.08444 6.936 No matches found No MS2 tyr-glu PDSLRCZINIDLMU-QWRGUYRKSA-N 310.11669 4.42 No matches found DDA for preferred ion Ubiquinone-2 HMDB0006709 C00399 SQQWBSBBCSFQGC-JLHYYAGUSA-N 318.18395 9.289 No matches found No MS2 Uracil HMDB0000300 C00106 ISAKRJDGNUQOIC-UHFFFAOYSA-N 112.02728 1.997 No matches found No MS2 Uric acid HMDB0000289 C00366 LEHOTFFKMJEONL-UHFFFAOYSA-N 168.0287 1.015 88.9 Single match found DDA for preferred ion Uridine HMDB0000296 C00299 DRTQHJPVMGBUCF-XVFCMESISA-N 244.07026 2.023 81.5 Multiple matches found DDA for preferred ion Valeroidine APLLVFVOTXZBFO-RUJICJSRSA-N 241.16818 8.881 No matches found DDA for preferred ion val-glu UPJONISHZRADBH-XPUUQOCRSA-N 246.12169 3.948 No matches found DDA for preferred ion Valproic acid glucuronide HMDB0000901 XXKSYIHWRBBHIC-JVWRJRKNSA-N 320.14809 5.952 No matches found DDA for preferred ion Vigabatrin HMDB0015212 C07500 PJDFLNIOAUIZSL-UHFFFAOYSA-N 129.07912 1.401 No matches found No MS2 Xanthine HMDB0000292 C00385 LRFVTYWOQMYALW-UHFFFAOYSA-N 152.0337 1.096 87.5 Single match found DDA for preferred ion Xanthurenic acid HMDB0000881 C02470 FBZONXHGGPHHIY-UHFFFAOYSA-N 205.03773 5.175 No matches found DDA for preferred ion xi-8-Hydroxyhexadecanedioic acid HMDB0037831 GZQVGXLMHGPBET-UHFFFAOYSA-N 302.21025 8.133 No matches found DDA for preferred ion METABOLITES_END #END