#METABOLOMICS WORKBENCH michaelsa93_20171212_084010_mwtab.txt DATATRACK_ID:1283 STUDY_ID:ST000913 ANALYSIS_ID:AN001483 PROJECT_ID:PR000631 VERSION 1 CREATED_ON January 4, 2018, 3:49 pm #PROJECT PR:PROJECT_TITLE Insights into the pathogenesis of myalgic encephalomyelitis/chronic fatigue PR:PROJECT_TITLE syndrome (ME/CFS) through metabolomic profiling of cerebrospinal fluid PR:PROJECT_SUMMARY Myalgic encephalomyelitis/chronic fatigue syndrome (ME/CFS) is a disabling PR:PROJECT_SUMMARY illness characterized by six months or more of unexplained profound fatigue with PR:PROJECT_SUMMARY post-exertional malaise, sleep abnormalities, cognitive dysfunction and PR:PROJECT_SUMMARY autonomic disturbances. Focusing on the pathogenesis of central nervous system PR:PROJECT_SUMMARY abnormalities in ME/CFS, we pursued metabolomics analysis of cerebrospinal fluid PR:PROJECT_SUMMARY (CSF) in 32 ME/CFS cases, 40 subjects with multiple sclerosis (MS), another PR:PROJECT_SUMMARY fatiguing illness, and 19 healthy subjects with no neurological disease (ND). PR:PROJECT_SUMMARY MS/ND subjects were frequency matched for age and sex to ME/CFS subjects. Three PR:PROJECT_SUMMARY untargeted metabolomic assays for primary metabolites, biogenic amines and PR:PROJECT_SUMMARY complex lipids were performed with gas chromatography time-of-flight (GC-TOF) PR:PROJECT_SUMMARY and liquid chromatography–tandem mass spectrometry (LC-MS/MS) yielding PR:PROJECT_SUMMARY profiles for 525 known metabolites. Mannose was a cardinal biomarker in ME/CFS PR:PROJECT_SUMMARY subjects with reduced levels in ME/CFS compared to both MS and ND subjects. PR:PROJECT_SUMMARY Levels of acetylcarnitine were reduced in ME/CFS vs. MS subjects. The predictive PR:PROJECT_SUMMARY power of metabolomic analysis for diagnosis of ME/CFS vs. ND was higher PR:PROJECT_SUMMARY (cross-validated AUC 0.875; 95% CI: 0.726~0.949) than with cytokine analysis PR:PROJECT_SUMMARY alone (cross-validated AUC 0.865; 95% CI: 0.673~0.952) and improved with PR:PROJECT_SUMMARY integration of both metabolomics and cytokine analyses (cross-validated AUC PR:PROJECT_SUMMARY 0.916; 95% CI: 0.791~0.969). Our findings confirm the biological basis of PR:PROJECT_SUMMARY ME/CFS, and may enable new methods for diagnosis and insight into cognitive and PR:PROJECT_SUMMARY autonomic disturbances in this syndrome. PR:INSTITUTE Columbia University PR:DEPARTMENT Center for Infection and Immunity, Mailman School of Public Health PR:LAST_NAME Lipkin PR:FIRST_NAME Ian PR:ADDRESS 722 West 168th Street, Room 1703a, New York, NY USA 10032 PR:EMAIL wil2001@columbia.edu PR:PHONE 212-342-9044 #STUDY ST:STUDY_TITLE Insights into the pathogenesis of myalgic encephalomyelitis/chronic fatigue ST:STUDY_TITLE syndrome (ME/CFS) through metabolomic profiling of cerebrospinal fluid ST:STUDY_SUMMARY Myalgic encephalomyelitis/chronic fatigue syndrome (ME/CFS) is a disabling ST:STUDY_SUMMARY illness characterized by six months or more of unexplained profound fatigue with ST:STUDY_SUMMARY post-exertional malaise, sleep abnormalities, cognitive dysfunction and ST:STUDY_SUMMARY autonomic disturbances. Focusing on the pathogenesis of central nervous system ST:STUDY_SUMMARY abnormalities in ME/CFS, we pursued metabolomics analysis of cerebrospinal fluid ST:STUDY_SUMMARY (CSF) in 32 ME/CFS cases, 40 subjects with multiple sclerosis (MS), another ST:STUDY_SUMMARY fatiguing illness, and 19 healthy subjects with no neurological disease (ND). ST:STUDY_SUMMARY MS/ND subjects were frequency matched for age and sex to ME/CFS subjects. Three ST:STUDY_SUMMARY untargeted metabolomic assays for primary metabolites, biogenic amines and ST:STUDY_SUMMARY complex lipids were performed with gas chromatography time-of-flight (GC-TOF) ST:STUDY_SUMMARY and liquid chromatography–tandem mass spectrometry (LC-MS/MS) yielding ST:STUDY_SUMMARY profiles for 525 known metabolites. Mannose was a cardinal biomarker in ME/CFS ST:STUDY_SUMMARY subjects with reduced levels in ME/CFS compared to both MS and ND subjects. ST:STUDY_SUMMARY Levels of acetylcarnitine were reduced in ME/CFS vs. MS subjects. The predictive ST:STUDY_SUMMARY power of metabolomic analysis for diagnosis of ME/CFS vs. ND was higher ST:STUDY_SUMMARY (cross-validated AUC 0.875; 95% CI: 0.726~0.949) than with cytokine analysis ST:STUDY_SUMMARY alone (cross-validated AUC 0.865; 95% CI: 0.673~0.952) and improved with ST:STUDY_SUMMARY integration of both metabolomics and cytokine analyses (cross-validated AUC ST:STUDY_SUMMARY 0.916; 95% CI: 0.791~0.969). Our findings confirm the biological basis of ST:STUDY_SUMMARY ME/CFS, and may enable new methods for diagnosis and insight into cognitive and ST:STUDY_SUMMARY autonomic disturbances in this syndrome. ST:INSTITUTE University of California, Davis ST:DEPARTMENT Genome and Biomedical Sciences Facility ST:LABORATORY WCMC Metabolomics Core ST:LAST_NAME Fiehn ST:FIRST_NAME Oliver ST:ADDRESS 1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis, ST:ADDRESS CA 95616 ST:EMAIL ofiehn@ucdavis.edu ST:PHONE (530) 754-8258 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS DPCSF0106 Lipkin024_posHILIC_DPCSF0106_108.d Diagnosis:ND | Sex:FEMALE Age=49 SUBJECT_SAMPLE_FACTORS DPCSF0146 Lipkin056_posHILIC_DPCSF0146_105.d Diagnosis:ND | Sex:FEMALE Age=58 SUBJECT_SAMPLE_FACTORS DPCSF0426 Lipkin001_posHILIC_DPCSF0426_003.d Diagnosis:MECFS | Sex:MALE Age=23 SUBJECT_SAMPLE_FACTORS DPCSF0614 Lipkin089_posHILIC_DPCSF0614_035.d Diagnosis:MS | Sex:FEMALE Age=51 SUBJECT_SAMPLE_FACTORS DPCSF0747 Lipkin042_posHILIC_DPCSF0747_027.d Diagnosis:MS | Sex:FEMALE Age=42 SUBJECT_SAMPLE_FACTORS DPCSF0828 Lipkin034_posHILIC_DPCSF0828_031.d Diagnosis:ND | Sex:FEMALE Age=36 SUBJECT_SAMPLE_FACTORS DPCSF0868 Lipkin104_posHILIC_DPCSF0868_089.d Diagnosis:MS | Sex:FEMALE Age=50 SUBJECT_SAMPLE_FACTORS DPCSF0909 Lipkin102_posHILIC_DPCSF0909_078.d Diagnosis:MS | Sex:MALE Age=54 SUBJECT_SAMPLE_FACTORS DPCSF1041 Lipkin027_posHILIC_DPCSF1041_058.d Diagnosis:MS | Sex:FEMALE Age=47 SUBJECT_SAMPLE_FACTORS DPCSF1174 Lipkin118_posHILIC_DPCSF1174_023.d Diagnosis:MS | Sex:MALE Age=34 SUBJECT_SAMPLE_FACTORS DPCSF1215 Lipkin055_posHILIC_DPCSF1215_019.d Diagnosis:ND | Sex:MALE Age=60 SUBJECT_SAMPLE_FACTORS DPCSF1281 Lipkin084_posHILIC_DPCSF1281_053.d Diagnosis:ND | Sex:FEMALE Age=57 SUBJECT_SAMPLE_FACTORS DPCSF1495 Lipkin074_posHILIC_DPCSF1495_036.d Diagnosis:MECFS | Sex:MALE Age=53 SUBJECT_SAMPLE_FACTORS DPCSF1576 Lipkin071_posHILIC_DPCSF1576_044.d Diagnosis:MECFS | Sex:MALE Age=62 SUBJECT_SAMPLE_FACTORS DPCSF1815 Lipkin014_posHILIC_DPCSF1815_122.d Diagnosis:MS | Sex:FEMALE Age=51 SUBJECT_SAMPLE_FACTORS DPCSF1870 Lipkin109_posHILIC_DPCSF1870_082.d Diagnosis:MECFS | Sex:FEMALE Age=60 SUBJECT_SAMPLE_FACTORS DPCSF1896 Lipkin046_posHILIC_DPCSF1896_029.d Diagnosis:MS | Sex:FEMALE Age=43 SUBJECT_SAMPLE_FACTORS DPCSF2029 Lipkin020_posHILIC_DPCSF2029_041.d Diagnosis:MS | Sex:MALE Age=54 SUBJECT_SAMPLE_FACTORS DPCSF2110 Lipkin092_posHILIC_DPCSF2110_119.d Diagnosis:ND | Sex:MALE Age=47 SUBJECT_SAMPLE_FACTORS DPCSF2216 Lipkin003_posHILIC_DPCSF2216_007.d Diagnosis:MECFS | Sex:FEMALE Age=61 SUBJECT_SAMPLE_FACTORS DPCSF2603 Lipkin066_posHILIC_DPCSF2603_048.d Diagnosis:MECFS | Sex:MALE Age=18 SUBJECT_SAMPLE_FACTORS DPCSF2710 Lipkin108_posHILIC_DPCSF2710_064.d Diagnosis:ND | Sex:FEMALE Age=51 SUBJECT_SAMPLE_FACTORS DPCSF2750 Lipkin038_posHILIC_DPCSF2750_120_2.d Diagnosis:ND | Sex:MALE Age=46 SUBJECT_SAMPLE_FACTORS DPCSF2924 Lipkin059_posHILIC_DPCSF2924_118.d Diagnosis:ND | Sex:MALE Age=60 SUBJECT_SAMPLE_FACTORS DPCSF2938 Lipkin110_posHILIC_DPCSF2938_066.d Diagnosis:MECFS | Sex:MALE Age=53 SUBJECT_SAMPLE_FACTORS DPCSF3137 Lipkin063_posHILIC_DPCSF3137_060.d Diagnosis:MS | Sex:FEMALE Age=46 SUBJECT_SAMPLE_FACTORS DPCSF3152 Lipkin120_posHILIC_DPCSF3152_084.d Diagnosis:MECFS | Sex:FEMALE Age=41 SUBJECT_SAMPLE_FACTORS DPCSF3285 Lipkin037_posHILIC_DPCSF3285_072.d Diagnosis:MECFS | Sex:MALE Age=58 SUBJECT_SAMPLE_FACTORS DPCSF3310 Lipkin039_posHILIC_DPCSF3310_047.d Diagnosis:ND | Sex:FEMALE Age=34 SUBJECT_SAMPLE_FACTORS DPCSF3605 Lipkin051_posHILIC_DPCSF3605_116.d Diagnosis:ND | Sex:MALE Age=57 SUBJECT_SAMPLE_FACTORS DPCSF3671 Lipkin019_posHILIC_DPCSF3671_034.d Diagnosis:MECFS | Sex:FEMALE Age=58 SUBJECT_SAMPLE_FACTORS DPCSF3686 Lipkin087_posHILIC_DPCSF3686_093.d Diagnosis:MS | Sex:FEMALE Age=29 SUBJECT_SAMPLE_FACTORS DPCSF3712 Lipkin069_posHILIC_DPCSF3712_009.d Diagnosis:MECFS | Sex:FEMALE Age=56 SUBJECT_SAMPLE_FACTORS DPCSF3752 Lipkin016_posHILIC_DPCSF3752_069.d Diagnosis:MECFS | Sex:FEMALE Age=48 SUBJECT_SAMPLE_FACTORS DPCSF4165 Lipkin119_posHILIC_DPCSF4165_101.d Diagnosis:MS | Sex:FEMALE Age=35 SUBJECT_SAMPLE_FACTORS DPCSF4353 Lipkin097_posHILIC_DPCSF4353_065.d Diagnosis:MECFS | Sex:FEMALE Age=44 SUBJECT_SAMPLE_FACTORS DPCSF4592 Lipkin007_posHILIC_DPCSF4592_121.d Diagnosis:MS | Sex:FEMALE Age=47 SUBJECT_SAMPLE_FACTORS DPCSF4633 Lipkin049_posHILIC_DPCSF4633_104.d Diagnosis:MS | Sex:FEMALE Age=48 SUBJECT_SAMPLE_FACTORS DPCSF4927 Lipkin031_posHILIC_DPCSF4927_074.d Diagnosis:MS | Sex:MALE Age=53 SUBJECT_SAMPLE_FACTORS DPCSF5274 Lipkin052_posHILIC_DPCSF5274_054.d Diagnosis:MS | Sex:FEMALE Age=35 SUBJECT_SAMPLE_FACTORS DPCSF5395 Lipkin033_posHILIC_DPCSF5395_077.d Diagnosis:MS | Sex:MALE Age=41 SUBJECT_SAMPLE_FACTORS DPCSF5421 Lipkin064_posHILIC_DPCSF5421_088.d Diagnosis:MECFS | Sex:FEMALE Age=42 SUBJECT_SAMPLE_FACTORS DPCSF5447 Lipkin035_posHILIC_DPCSF5447_011.d Diagnosis:MS | Sex:MALE Age=44 SUBJECT_SAMPLE_FACTORS DPCSF5502 Lipkin076_posHILIC_DPCSF5502_070.d Diagnosis:MECFS | Sex:FEMALE Age=46 SUBJECT_SAMPLE_FACTORS DPCSF5981 Lipkin078_posHILIC_DPCSF5981_073.d Diagnosis:MECFS | Sex:FEMALE Age=63 SUBJECT_SAMPLE_FACTORS DPCSF6088 Lipkin057_posHILIC_DPCSF6088_055.d Diagnosis:MS | Sex:FEMALE Age=36 SUBJECT_SAMPLE_FACTORS DPCSF6128 Lipkin036_posHILIC_DPCSF6128_115.d Diagnosis:ND | Sex:FEMALE Age=60 SUBJECT_SAMPLE_FACTORS DPCSF6143 Lipkin044_posHILIC_DPCSF6143_067.d Diagnosis:MECFS | Sex:FEMALE Age=60 SUBJECT_SAMPLE_FACTORS DPCSF6448 Lipkin100_posHILIC_DPCSF6448_016.d Diagnosis:MECFS | Sex:FEMALE Age=51 SUBJECT_SAMPLE_FACTORS DPCSF6529 Lipkin004_posHILIC_DPCSF6529_083_2.d Diagnosis:MECFS | Sex:FEMALE Age=55 SUBJECT_SAMPLE_FACTORS DPCSF6555 Lipkin113_posHILIC_DPCSF6555_107_2.d Diagnosis:ND | Sex:FEMALE Age=59 SUBJECT_SAMPLE_FACTORS DPCSF6688 Lipkin099_posHILIC_DPCSF6688_062.d Diagnosis:MS | Sex:FEMALE Age=46 SUBJECT_SAMPLE_FACTORS DPCSF6728 Lipkin067_posHILIC_DPCSF6728_056.d Diagnosis:MS | Sex:MALE Age=37 SUBJECT_SAMPLE_FACTORS DPCSF6765 Lipkin041_posHILIC_DPCSF6765_032.d Diagnosis:MECFS | Sex:MALE Age=30 SUBJECT_SAMPLE_FACTORS DPCSF6769 Lipkin116_posHILIC_DPCSF6769_051.d Diagnosis:ND | Sex:FEMALE Age=45 SUBJECT_SAMPLE_FACTORS DPCSF6890 Lipkin011_posHILIC_DPCSF6890_090.d Diagnosis:MS | Sex:FEMALE Age=50 SUBJECT_SAMPLE_FACTORS DPCSF6902 Lipkin106_posHILIC_DPCSF6902_103.d Diagnosis:MS | Sex:FEMALE Age=38 SUBJECT_SAMPLE_FACTORS DPCSF7023 Lipkin045_posHILIC_DPCSF7023_091.d Diagnosis:MS | Sex:MALE Age=53 SUBJECT_SAMPLE_FACTORS DPCSF7115 Lipkin098_posHILIC_DPCSF7115_106_2.d Diagnosis:ND | Sex:FEMALE Age=44 SUBJECT_SAMPLE_FACTORS DPCSF7263 Lipkin093_posHILIC_DPCSF7263_094.d Diagnosis:MECFS | Sex:FEMALE Age=54 SUBJECT_SAMPLE_FACTORS DPCSF7318 Lipkin029_posHILIC_DPCSF7318_087.d Diagnosis:MS | Sex:FEMALE Age=42 SUBJECT_SAMPLE_FACTORS DPCSF7329 Lipkin086_posHILIC_DPCSF7329_006.d Diagnosis:MS | Sex:MALE Age=39 SUBJECT_SAMPLE_FACTORS DPCSF7410 Lipkin090_posHILIC_DPCSF7410_043.d Diagnosis:MS | Sex:FEMALE Age=55 SUBJECT_SAMPLE_FACTORS DPCSF7476 Lipkin077_posHILIC_DPCSF7476_001_2.d Diagnosis:MECFS | Sex:MALE Age=51 SUBJECT_SAMPLE_FACTORS DPCSF7598 Lipkin048_posHILIC_DPCSF7598_086.d Diagnosis:MECFS | Sex:FEMALE Age=39 SUBJECT_SAMPLE_FACTORS DPCSF7638 Lipkin081_posHILIC_DPCSF7638_068.d Diagnosis:MECFS | Sex:FEMALE Age=52 SUBJECT_SAMPLE_FACTORS DPCSF7664 Lipkin050_posHILIC_DPCSF7664_076.d Diagnosis:MS | Sex:MALE Age=43 SUBJECT_SAMPLE_FACTORS DPCSF7756 Lipkin005_posHILIC_DPCSF7756_002.d Diagnosis:ND | Sex:FEMALE Age=54 SUBJECT_SAMPLE_FACTORS DPCSF7797 Lipkin114_posHILIC_DPCSF7797_045.d Diagnosis:ND | Sex:FEMALE Age=37 SUBJECT_SAMPLE_FACTORS DPCSF7863 Lipkin072_posHILIC_DPCSF7863_071.d Diagnosis:MECFS | Sex:MALE Age=57 SUBJECT_SAMPLE_FACTORS DPCSF7877 Lipkin030_posHILIC_DPCSF7877_079.d Diagnosis:MS | Sex:FEMALE Age=44 SUBJECT_SAMPLE_FACTORS DPCSF7944 Lipkin105_posHILIC_DPCSF7944_046.d Diagnosis:MECFS | Sex:FEMALE Age=54 SUBJECT_SAMPLE_FACTORS DPCSF7970 Lipkin053_posHILIC_DPCSF7970_102_2.d Diagnosis:MS | Sex:FEMALE Age=29 SUBJECT_SAMPLE_FACTORS DPCSF8065 Lipkin028_posHILIC_DPCSF8065_085_2.d Diagnosis:MECFS | Sex:FEMALE Age=52 SUBJECT_SAMPLE_FACTORS DPCSF8183 Lipkin094_posHILIC_DPCSF8183_080.d Diagnosis:MS | Sex:FEMALE Age=41 SUBJECT_SAMPLE_FACTORS DPCSF8371 Lipkin080_posHILIC_DPCSF8371_014.d Diagnosis:MECFS | Sex:FEMALE Age=68 SUBJECT_SAMPLE_FACTORS DPCSF8397 Lipkin117_posHILIC_DPCSF8397_025.d Diagnosis:MS | Sex:FEMALE Age=44 SUBJECT_SAMPLE_FACTORS DPCSF8478 Lipkin032_posHILIC_DPCSF8478_008.d Diagnosis:MS | Sex:FEMALE Age=43 SUBJECT_SAMPLE_FACTORS DPCSF8692 Lipkin091_posHILIC_DPCSF8692_015.d Diagnosis:MS | Sex:FEMALE Age=44 SUBJECT_SAMPLE_FACTORS DPCSF8732 Lipkin065_posHILIC_DPCSF8732_075.d Diagnosis:MS | Sex:MALE Age=51 SUBJECT_SAMPLE_FACTORS DPCSF8824 Lipkin068_posHILIC_DPCSF8824_081.d Diagnosis:MS | Sex:FEMALE Age=53 SUBJECT_SAMPLE_FACTORS DPCSF8865 Lipkin043_posHILIC_DPCSF8865_117.d Diagnosis:ND | Sex:MALE Age=55 SUBJECT_SAMPLE_FACTORS DPCSF9012 Lipkin107_posHILIC_DPCSF9012_005.d Diagnosis:MECFS | Sex:MALE Age=45 SUBJECT_SAMPLE_FACTORS DPCSF9145 Lipkin010_posHILIC_DPCSF9145_018.d Diagnosis:MECFS | Sex:FEMALE Age=40 SUBJECT_SAMPLE_FACTORS DPCSF9226 Lipkin096_posHILIC_DPCSF9226_039.d Diagnosis:MECFS | Sex:FEMALE Age=57 SUBJECT_SAMPLE_FACTORS DPCSF9292 Lipkin101_posHILIC_DPCSF9292_037.d Diagnosis:MS | Sex:FEMALE Age=36 SUBJECT_SAMPLE_FACTORS DPCSF9332 Lipkin009_posHILIC_DPCSF9332_017.d Diagnosis:ND | Sex:FEMALE Age=51 SUBJECT_SAMPLE_FACTORS DPCSF9506 Lipkin023_posHILIC_DPCSF9506_013.d Diagnosis:MS | Sex:FEMALE Age=46 SUBJECT_SAMPLE_FACTORS DPCSF9627 Lipkin075_posHILIC_DPCSF9627_092.d Diagnosis:MS | Sex:FEMALE Age=38 SUBJECT_SAMPLE_FACTORS DPCSF9719 Lipkin018_posHILIC_DPCSF9719_033.d Diagnosis:MS | Sex:MALE Age=54 SUBJECT_SAMPLE_FACTORS DPCSF9826 Lipkin103_posHILIC_DPCSF9826_042.d Diagnosis:MECFS | Sex:MALE Age=47 #COLLECTION CO:COLLECTION_SUMMARY CSF samples obtained from lumbar punctures were retrieved from bio-repositories CO:COLLECTION_SUMMARY at Sierra Internal Medicine (SIM) and Wisconsin Viral Research Group (WVRG). CO:COLLECTION_SUMMARY These biobank specimens were collected over time and maintained at -80°C. CO:SAMPLE_TYPE CSF #TREATMENT TR:TREATMENT_SUMMARY 3 groups: 32 ME/CFS cases (11 men, 21 women) 59 comparator/control subjects (18 TR:TREATMENT_SUMMARY men, 41 women), including: 40 subjects with multiple sclerosis (MS) 19 subjects TR:TREATMENT_SUMMARY with non-infectious/non-inflammatory conditions (ND) #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 1) Thaw each 100 μL CSF aliquot at room temperature (see Aliquoting TEDDY SP:SAMPLEPREP_SUMMARY samples SOP). Once thawed (~10min) place CSF plasma samples on ice. 2) Add 225 SP:SAMPLEPREP_SUMMARY μL cold “MeOH with QC mix” (see SOP “QC mix for LC-MS lipid analysis”). SP:SAMPLEPREP_SUMMARY Keep MeOH on ice during extraction 3) Vortex each sample for 10s, keeping the SP:SAMPLEPREP_SUMMARY rest on ice during all the extraction. 4) Add 750 μL of cold MTBE with 22:1 CE, SP:SAMPLEPREP_SUMMARY keep MTBE on ice during extraction 5) Vortex for 10s 6) Shake for 6min at 4°C SP:SAMPLEPREP_SUMMARY in the orbital mixer. 7) Add 188 μL room temperature LC/MS grade water. 8) SP:SAMPLEPREP_SUMMARY Vortex for 20 s 9) Centrifuge for 2 min @ 14,000 rcf (12300 rpm) 10) Remove SP:SAMPLEPREP_SUMMARY supernatant (upper phase) 11) Aliquot the remaining aqueous phase into two SP:SAMPLEPREP_SUMMARY separate tubes 125 uL per tube, keeping one at -20°C for backup 12) Dry samples SP:SAMPLEPREP_SUMMARY to complete dryness in the speed vacuum concentration system #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Agilent 6530 CH:COLUMN_NAME Waters Acquity BEH C18 (100 x 2mm, 1.7um) CH:FLOW_GRADIENT 0 min 100% (B), 0-2 min 100% (B), 2-7 min 70% (B), 7.7-9 min 40% (B), 9.5-10.25 CH:FLOW_GRADIENT min 30% (B), 10.25- 12.75 min 100% (B), 16.75 min 100% (B) CH:FLOW_RATE 0.4 mL/min CH:COLUMN_TEMPERATURE 40 C CH:COLUMN_PRESSURE 200-700 bar CH:INJECTION_TEMPERATURE 4 C CH:INTERNAL_STANDARD See data dictionary CH:RETENTION_TIME See data dictionary CH:SAMPLE_INJECTION 3 μL CH:ANALYTICAL_TIME 14 min CH:CAPILLARY_VOLTAGE 4500 eV CH:TIME_PROGRAM 16.75 min CH:WEAK_WASH_SOLVENT_NAME 1:1 ACN:H2O CH:STRONG_WASH_SOLVENT_NAME Same CH:TARGET_SAMPLE_TEMPERATURE Autosampler temp 4 C CH:RANDOMIZATION_ORDER Excel generated #ANALYSIS AN:ANALYSIS_TYPE MS AN:SOFTWARE_VERSION MassHunter AN:DATA_FORMAT .d #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Agilent 6530 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:CAPILLARY_VOLTAGE 3500 eV MS:COLLISION_ENERGY 45 eV MS:COLLISION_GAS Nitrogen MS:DRY_GAS_FLOW 8L/min MS:DRY_GAS_TEMP 325 C MS:FRAGMENT_VOLTAGE 120 eV MS:FRAGMENTATION_METHOD Auto MS/MS MS:ION_SOURCE_TEMPERATURE 325 C MS:ION_SPRAY_VOLTAGE 1000 MS:IONIZATION Pos MS:PRECURSOR_TYPE Intact Molecule MS:REAGENT_GAS Nitrogen MS:SOURCE_TEMPERATURE 325 C MS:DATAFORMAT .d MS:DESOLVATION_GAS_FLOW 11 L/min MS:DESOLVATION_TEMPERATURE 350 C MS:NEBULIZER 35 psig MS:OCTPOLE_VOLTAGE 750 MS:RESOLUTION_SETTING Extended Dyamic Range MS:SCAN_RANGE_MOVERZ 60-1700 Da MS:SCANNING_CYCLE 2 Hz MS:SCANNING_RANGE 60-1700 Da MS:SKIMMER_VOLTAGE 65 MS:MS_RESULTS_FILE ST000913_AN001483_Results.txt UNITS:Counts #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Counts MS_METABOLITE_DATA_START Samples Lipkin001_posHILIC_DPCSF0426_003.d Lipkin003_posHILIC_DPCSF2216_007.d Lipkin004_posHILIC_DPCSF6529_083_2.d Lipkin005_posHILIC_DPCSF7756_002.d Lipkin007_posHILIC_DPCSF4592_121.d Lipkin009_posHILIC_DPCSF9332_017.d Lipkin010_posHILIC_DPCSF9145_018.d Lipkin011_posHILIC_DPCSF6890_090.d Lipkin014_posHILIC_DPCSF1815_122.d Lipkin016_posHILIC_DPCSF3752_069.d Lipkin018_posHILIC_DPCSF9719_033.d Lipkin019_posHILIC_DPCSF3671_034.d Lipkin020_posHILIC_DPCSF2029_041.d Lipkin023_posHILIC_DPCSF9506_013.d Lipkin024_posHILIC_DPCSF0106_108.d Lipkin027_posHILIC_DPCSF1041_058.d Lipkin028_posHILIC_DPCSF8065_085_2.d Lipkin029_posHILIC_DPCSF7318_087.d Lipkin030_posHILIC_DPCSF7877_079.d Lipkin031_posHILIC_DPCSF4927_074.d Lipkin032_posHILIC_DPCSF8478_008.d Lipkin033_posHILIC_DPCSF5395_077.d Lipkin034_posHILIC_DPCSF0828_031.d Lipkin035_posHILIC_DPCSF5447_011.d Lipkin036_posHILIC_DPCSF6128_115.d Lipkin037_posHILIC_DPCSF3285_072.d Lipkin038_posHILIC_DPCSF2750_120_2.d Lipkin039_posHILIC_DPCSF3310_047.d Lipkin041_posHILIC_DPCSF6765_032.d Lipkin042_posHILIC_DPCSF0747_027.d Lipkin043_posHILIC_DPCSF8865_117.d Lipkin044_posHILIC_DPCSF6143_067.d Lipkin045_posHILIC_DPCSF7023_091.d Lipkin046_posHILIC_DPCSF1896_029.d Lipkin048_posHILIC_DPCSF7598_086.d Lipkin049_posHILIC_DPCSF4633_104.d Lipkin050_posHILIC_DPCSF7664_076.d Lipkin051_posHILIC_DPCSF3605_116.d Lipkin052_posHILIC_DPCSF5274_054.d Lipkin053_posHILIC_DPCSF7970_102_2.d Lipkin055_posHILIC_DPCSF1215_019.d Lipkin056_posHILIC_DPCSF0146_105.d Lipkin057_posHILIC_DPCSF6088_055.d Lipkin059_posHILIC_DPCSF2924_118.d Lipkin063_posHILIC_DPCSF3137_060.d Lipkin064_posHILIC_DPCSF5421_088.d Lipkin065_posHILIC_DPCSF8732_075.d Lipkin066_posHILIC_DPCSF2603_048.d Lipkin067_posHILIC_DPCSF6728_056.d Lipkin068_posHILIC_DPCSF8824_081.d Lipkin069_posHILIC_DPCSF3712_009.d Lipkin071_posHILIC_DPCSF1576_044.d Lipkin072_posHILIC_DPCSF7863_071.d Lipkin074_posHILIC_DPCSF1495_036.d Lipkin075_posHILIC_DPCSF9627_092.d Lipkin076_posHILIC_DPCSF5502_070.d Lipkin077_posHILIC_DPCSF7476_001_2.d Lipkin078_posHILIC_DPCSF5981_073.d Lipkin080_posHILIC_DPCSF8371_014.d Lipkin081_posHILIC_DPCSF7638_068.d Lipkin084_posHILIC_DPCSF1281_053.d Lipkin086_posHILIC_DPCSF7329_006.d Lipkin087_posHILIC_DPCSF3686_093.d Lipkin089_posHILIC_DPCSF0614_035.d Lipkin090_posHILIC_DPCSF7410_043.d Lipkin091_posHILIC_DPCSF8692_015.d Lipkin092_posHILIC_DPCSF2110_119.d Lipkin093_posHILIC_DPCSF7263_094.d Lipkin094_posHILIC_DPCSF8183_080.d Lipkin096_posHILIC_DPCSF9226_039.d Lipkin097_posHILIC_DPCSF4353_065.d Lipkin098_posHILIC_DPCSF7115_106_2.d Lipkin099_posHILIC_DPCSF6688_062.d Lipkin100_posHILIC_DPCSF6448_016.d Lipkin101_posHILIC_DPCSF9292_037.d Lipkin102_posHILIC_DPCSF0909_078.d Lipkin103_posHILIC_DPCSF9826_042.d Lipkin104_posHILIC_DPCSF0868_089.d Lipkin105_posHILIC_DPCSF7944_046.d Lipkin106_posHILIC_DPCSF6902_103.d Lipkin107_posHILIC_DPCSF9012_005.d Lipkin108_posHILIC_DPCSF2710_064.d Lipkin109_posHILIC_DPCSF1870_082.d Lipkin110_posHILIC_DPCSF2938_066.d Lipkin113_posHILIC_DPCSF6555_107_2.d Lipkin114_posHILIC_DPCSF7797_045.d Lipkin116_posHILIC_DPCSF6769_051.d Lipkin117_posHILIC_DPCSF8397_025.d Lipkin118_posHILIC_DPCSF1174_023.d Lipkin119_posHILIC_DPCSF4165_101.d Lipkin120_posHILIC_DPCSF3152_084.d Factors Diagnosis:MECFS | Sex:MALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:ND | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:ND | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MS | Sex:MALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MS | Sex:MALE Diagnosis:MS | Sex:FEMALE Diagnosis:ND | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:MALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:MALE Diagnosis:ND | Sex:FEMALE Diagnosis:MS | Sex:MALE Diagnosis:ND | Sex:FEMALE Diagnosis:MECFS | Sex:MALE Diagnosis:ND | Sex:MALE Diagnosis:ND | Sex:FEMALE Diagnosis:MECFS | Sex:MALE Diagnosis:MS | Sex:FEMALE Diagnosis:ND | Sex:MALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MS | Sex:MALE Diagnosis:MS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:MALE Diagnosis:ND | Sex:MALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:ND | Sex:MALE Diagnosis:ND | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:ND | Sex:MALE Diagnosis:MS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MS | Sex:MALE Diagnosis:MECFS | Sex:MALE Diagnosis:MS | Sex:MALE Diagnosis:MS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MECFS | Sex:MALE Diagnosis:MECFS | Sex:MALE Diagnosis:MECFS | Sex:MALE Diagnosis:MS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MECFS | Sex:MALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:ND | Sex:FEMALE Diagnosis:MS | Sex:MALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:ND | Sex:MALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:ND | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:MALE Diagnosis:MECFS | Sex:MALE Diagnosis:MS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MECFS | Sex:MALE Diagnosis:ND | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MECFS | Sex:MALE Diagnosis:ND | Sex:FEMALE Diagnosis:ND | Sex:FEMALE Diagnosis:ND | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:MALE Diagnosis:MS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE 1_15N2-L-Arginine iSTD 267079 15745 198137 206759 202181 189344 202370 227520 231532 306836 197718 194406 174817 306889 229914 190368 204535 209879 182774 282598 247980 199580 216422 225549 302564 201424 138426 220883 186525 189611 245341 241952 219996 192725 243752 210190 206404 194180 209707 145754 209636 225675 259918 218690 266199 234993 252056 208050 168661 317861 190930 205691 178420 160997 185089 244795 110764 192537 211038 353777 185232 175684 342584 197891 159876 310358 288742 372644 299267 260699 248385 153626 270496 376975 199659 261459 214794 336405 188955 265011 290389 243264 265067 308153 136733 280301 222704 271250 237134 255047 396653 1_CUDA iSTD 599788 552754 511306 298298 443086 572975 607159 504148 499565 458813 494820 507534 445576 566474 473701 477695 392617 535796 282017 538764 545930 439978 486657 468644 547950 498944 253410 517141 535908 294064 504755 558387 485140 496704 529666 456599 486790 448224 531616 507824 464502 368545 547854 462596 606330 431417 486308 490915 472322 494326 500790 482401 505172 423660 508503 505843 582492 403739 514794 651355 610678 503994 575889 477400 496086 568318 408774 490523 582083 517800 561032 472483 572439 485692 565274 510839 503637 346738 378320 511015 484732 501616 526428 513811 528296 491355 366957 530746 504696 484465 503138 1_D3-AC(2:0) iSTD 991853 960879 886467 917637 765888 905858 880355 906926 928656 972822 888900 865518 878299 1036834 887740 818497 617447 828983 817200 994240 1017013 803365 925330 917340 1217035 855747 247765 977275 839768 751205 835508 1082764 866922 764069 925411 843939 892517 799551 789538 779914 795080 901399 995533 733227 1082260 1040910 885398 758361 645389 872908 697241 805568 824768 722644 736133 852896 682827 821135 923766 1078807 727878 711308 1133751 783652 740332 1268410 998125 1218668 1131870 1122816 967874 638221 1104315 1297521 949722 1092886 1100645 1129578 874743 1025495 1065683 957880 1005344 1260595 416568 1099561 870853 1120125 968426 983230 1380336 1_D3-Creatine iSTD 168884 178453 174241 168462 175757 187819 176300 180286 167837 166568 178793 193286 139259 166970 190239 169011 150228 176990 162926 180956 184113 183645 199871 196865 188668 193026 125525 186423 179256 160246 212252 213783 180964 153377 179478 169457 176017 199050 189157 153181 169991 170918 185019 186243 177867 154369 178200 248630 149684 184094 184162 169521 184336 164217 181811 179081 120318 182990 175493 407233 138579 184160 187003 155532 148543 212236 245915 197367 194560 212951 203065 150675 182682 166065 182228 162160 204775 202281 196546 174967 180528 157474 188558 211167 100310 215961 176164 187920 169859 182080 194928 1_D3-Creatinine iSTD 606982 561886 562751 523932 577626 512800 639351 623040 596011 524551 618236 546275 520622 662711 636206 596048 559614 615689 571240 539779 623696 590100 625772 595386 523648 519467 520560 541119 598039 574832 542871 731211 620924 507761 538707 573291 666659 518879 620514 522913 595537 543114 655437 523896 596035 541462 532242 681834 515637 490907 588026 528504 544989 546867 568755 484847 518511 536392 583057 1015561 580641 541120 729866 530505 542876 627306 767444 565835 595601 526692 529722 513847 669108 555538 699697 529547 520909 525596 591712 491708 528602 552078 520979 543193 439331 631078 641919 500053 523732 616524 538343 1_D3-DL-Alanine iSTD 113361 110282 105479 110807 110708 90136 71367 111320 111550 117137 74127 82509 81299 115785 111992 99753 86405 109533 105323 111725 113949 103092 98500 116444 111802 105506 89128 91146 73618 70847 119196 126437 105079 76360 109558 100823 106647 98835 103322 74486 100293 108181 111043 103976 117668 110423 120664 97747 88553 126261 103090 78503 102291 73968 96934 102228 55312 105334 106272 192561 96255 101596 118861 82849 56539 134138 133257 135131 133201 100976 116418 75205 126655 96309 85433 122790 79711 130506 73784 115381 121452 108319 118744 127525 74334 116759 113067 107769 94311 118705 108952 1_D3-DL-Aspartic acid iSTD 94940 90530 86170 105568 87707 65056 60048 86723 127799 227156 63333 66851 81343 149372 95345 78653 72714 103442 94107 184246 161422 97204 106046 133725 326884 115919 56975 92756 51206 68445 92937 158527 107929 73629 170261 122393 106144 73815 82738 39035 104357 217796 231529 79023 293809 199333 279378 61999 67803 298370 105220 102679 79503 50218 68678 124668 18545 108049 105622 173916 103856 76579 309872 151618 53862 373832 303016 403532 385653 224253 163114 42731 267962 345473 111420 322550 127374 330360 73748 280994 312718 252340 277760 441495 45625 281600 151041 287348 173718 203507 457812 1_D3-DL-Glutamic acid iSTD 268022 225945 196090 221003 207955 149584 122484 228644 299721 404750 126733 139641 170005 279982 220073 202942 151917 231640 203384 335826 289656 198428 201197 274230 458581 222593 116570 189059 131843 163896 227961 316096 236913 166458 340333 270608 229427 187106 198630 71227 202971 372146 373185 199022 459470 407895 445441 165816 176857 496399 220061 242481 190786 118424 179040 290917 35838 213341 227732 395257 206870 179667 472198 307978 94332 488485 448652 550429 516679 370079 300577 95046 396104 430447 241188 480673 209780 477727 128625 411528 442524 363532 390755 569689 86933 446348 298173 427786 339867 337244 646572 1_D3-Histamine,N-methyl- iSTD 571659 561054 532505 556327 534406 412817 334821 545516 543742 559722 353495 369189 376519 606119 521569 512663 457133 528553 530506 599058 617173 509122 429088 601412 647233 522829 324248 460706 355456 343666 513903 643142 556553 384170 509274 484782 528388 480413 484471 532272 512213 512817 537261 472233 598364 542165 509734 367441 406352 517521 482596 286686 492643 313235 468455 482023 497831 482760 573003 651751 544781 472839 616640 344306 255513 599460 582113 616599 607962 396382 558263 471475 590492 612484 382734 601632 343256 555191 343718 540460 573841 533315 523344 575425 527061 472301 526380 457045 379358 540680 605165 1_D3-L-Carnitine iSTD 1677 1539 1584 1051 745 1168 1371 1985 897 960 1906 1470 1317 470 1340 1213 363 455 457 848 559 1538 181 333 627 174 1810 1202 581 585 816 778 586 1071 1254 878 444 1194 639 713 1784 735 4484 864 1379 1509 1191 1068 1386 1619 885 1145 1199 38235 1219 2182 670 1401 1508 666 1343 441 721 427 768 427 896 100 617 352 668 346 58 455 145 804 804 1_D5-L-Glutamine iSTD 245245 250511 233124 187633 215234 212962 198151 254016 248584 278604 202249 213258 211766 244550 257457 236434 207798 234673 210641 262466 271605 220506 260568 260344 263560 221093 44039 223923 195978 222356 256485 291198 251373 203827 255490 239658 246541 221749 239444 164348 240390 262962 271326 233068 290144 303442 73544 231825 205584 290793 230796 207688 218888 185241 222242 254112 81999 239688 231080 440675 229384 218111 311470 240016 169468 307730 335276 348596 348195 285730 110443 153678 312100 273445 233694 306330 233887 310925 210371 283681 285229 245354 287028 318453 135576 283358 267627 298539 282955 271629 515103 1_D9-Betaine iSTD 1497806 1474960 1380098 1412534 1334206 1408878 1496661 1478888 1477047 1425331 1472398 1453768 1388612 1563172 1493309 1420937 1302211 1426427 1448570 1514622 1549534 1398991 1634308 1480752 1638063 1382688 1315551 1576731 1467948 1320771 1446382 1553423 1448758 1273588 1412638 1388696 1442332 1307148 1344148 1359240 1362342 1402452 1482206 1212517 1595621 1509108 1418366 1434019 1255496 1299402 1271641 1336613 1418777 1321348 1359166 1368831 1226029 1394411 1500145 1838665 1206746 1336331 1643178 1331825 1394565 1651903 1556962 1560741 1525418 1602809 1486896 1205989 1616101 1562852 1511341 1543297 1573598 1550621 1457150 1472018 1445727 1462456 1464022 1528952 944427 1595254 1466252 1546616 1461810 1546347 1556156 1_D9-Butyrobetaine iSTD 212 240 495 293 291 418 248 917 207 273 235 433 224 398 328 8877 155 356 326 229 238 197 227 2927 85 4766 233 729 18863 195 158 20015 1_D9-Caffeine iSTD 277862 237330 242216 94534 164513 227105 256679 223144 229635 230023 217616 199629 159325 195169 207205 177181 137576 248693 185277 250444 240972 219363 200393 212413 260140 242540 130708 188241 222416 178218 183335 168176 248755 190436 221935 187519 196002 200563 244293 160395 233643 130388 256965 153860 301662 145964 226784 206277 209614 169491 170666 219837 245487 209430 234856 189740 283080 183964 260206 212871 265912 166013 267214 198211 211097 264217 169793 117189 240759 182375 199047 171724 272338 233949 253718 182007 165178 182617 159572 243335 156077 253924 226989 151412 197138 202216 215791 201955 225351 196824 237043 1_D9-Choline iSTD 1983628 1876046 1866769 1831094 1718947 1694746 2052513 1981716 1905224 1753678 1956218 1782877 1797471 2086161 1943483 1873790 1671688 1935953 1788840 2049616 2114472 1812233 2113185 2026866 2164716 1763600 1569235 2086272 1910280 1636723 1958117 2064082 2055865 1650722 1878396 1860613 2008664 1686334 1824881 1855522 1966858 1814929 2008877 1817060 2092759 1816101 1799880 1908210 1664934 1692893 1667017 1726229 1787536 1722646 1802410 1661432 1355490 1717349 1902678 2409840 1658788 1841243 2237397 1728802 1759189 2133077 2074475 2024058 1943164 1949782 1887939 1688602 2121811 1912388 1986456 2047942 1910117 1876470 1892161 1896685 1964168 2023976 1690218 1961413 1442157 2065727 1948236 1895654 1844516 2121294 1639792 1_D9-Crotonobetaine iSTD 53244 64648 58631 46340 52374 32401 55444 62691 53384 46887 63233 68127 42757 48380 73816 59278 54252 60045 61171 45028 57814 56873 64211 54643 41677 52486 87814 44671 58873 52335 77249 67253 57172 55888 45447 54756 62998 52977 67632 44263 55620 45939 56538 62115 47905 55630 51980 117704 58408 54882 59884 58580 41499 65750 75730 58603 30170 65344 51633 200952 48545 70745 46790 47930 63519 50336 62631 62876 53550 51350 62356 45050 46102 37118 61024 43219 47788 48563 65846 46924 53106 41251 51949 48312 32907 52014 51636 47467 48250 51732 35135 1_D9-TMAO iSTD 541117 532073 529435 540789 514426 538535 542013 532642 543270 563703 531472 535878 524642 603269 518351 514820 484215 528194 525882 615131 613811 509761 588905 578768 674182 513315 511698 585270 532045 508614 532223 629153 532420 479921 553042 521435 546475 498617 500145 508568 511806 560357 595139 495670 635210 578258 568656 507792 473182 583067 510924 531891 503423 489919 499240 511403 474820 502165 532102 584924 504900 498745 618613 509893 488228 689242 593278 629536 631938 638834 547844 486348 605881 702865 587348 609434 618931 604126 554845 591006 607879 576157 587033 661046 491128 620307 541502 622485 574737 581259 712654 1_Val-Tyr-Val iSTD 352633 320483 266977 306433 301993 275977 301986 291329 310005 322934 265811 256748 258451 398244 247331 253369 207366 271530 276390 391716 401196 245065 314605 379134 474461 258590 118703 362012 255587 268904 288383 396701 303667 234923 311351 258173 264037 223789 219115 298082 253840 318277 350898 233701 407226 334204 315411 193213 201743 377586 125013 257825 243511 212038 219758 263603 263343 243838 337627 347580 344671 220729 472131 249846 209388 465189 380549 413333 419174 405204 295026 231323 388237 459540 317594 378337 407235 394005 268478 397129 362909 320975 333227 425155 305188 365893 281789 402721 290397 310532 448538 Trimethyllysine 351378 242206 245179 267196 266773 351388 135446 196825 356990 448271 134688 149400 253323 413888 248376 496048 192691 239855 269374 393548 311587 195656 165117 384181 661275 276925 144857 322129 149434 175126 298795 254194 283896 191905 385185 299535 209156 193547 174656 191484 257299 362157 264898 249588 370789 369162 468396 102783 228757 522764 188832 205001 190993 127178 175834 340059 129522 238875 292299 93155 380679 213722 406228 263823 134235 522297 249823 480946 486085 351215 319723 196668 324774 588952 180406 508841 288402 531155 119365 608576 463798 453445 373689 628110 429994 366541 264326 571365 329015 368834 730170 Trimethylamine N-oxide 99079 42512 20023 19823 66472 21471 42345 20702 64494 31587 32367 34335 51294 48268 33470 18205 26660 37551 46130 58222 33115 13298 31683 100224 45662 35913 31592 9870 11137 63381 4120 22260 66720 120093 18558 21809 12901 7220 9327 16390 64166 61973 13505 45501 57654 17062 29847 4818 57521 52912 15747 34828 17623 11488 14385 62913 142379 122172 127447 76232 165480 18949 170345 13398 21395 27985 27445 30143 29407 40095 69580 47647 40026 58886 15262 43961 26664 11014 59870 124396 26154 11030 30171 31479 174404 22100 43266 119002 24992 14208 49037 Trigonelline 32276 20149 22084 24624 12236 16406 3329 8344 3491 35537 2711 16085 22722 50533 3180 21911 4660 1441 25869 19896 127953 2804 17070 97973 22405 20236 2934 4095 1893 5296 10222 58734 4269 5966 161302 3781 40453 10639 24151 20585 3374 83872 5735 60862 6203 46521 30835 1643 19118 158403 11125 18433 1978 5197 4260 55134 24534 8162 29871 12196 117973 80588 4258 6492 2600 144617 4375 107744 22285 8942 65521 165777 17722 90109 11517 65424 17085 62244 7199 38212 47963 23363 45920 14639 16824 22082 4130 40662 3214 23148 31480 Trehalose 26179 10586 26717 52702 50436 20815 9069 29146 25213 19761 22455 16490 13924 29808 87222 18203 30153 12472 16307 24864 12119 15504 17102 21789 32694 15186 21607 21421 14699 8802 37913 25011 13752 11315 20234 19505 43984 28843 16481 21072 13690 29854 18971 21175 21550 26668 21617 14571 18227 24087 26946 14009 44678 9878 14343 14651 36187 19995 17415 25275 20643 10927 19069 18802 11428 16990 40795 32574 24142 14634 15380 15691 20096 49653 19748 25199 84709 32572 9148 24882 11185 23443 34361 20818 45350 9856 39176 24029 13201 18458 15345 Threonine 55555 39186 59133 58061 55520 12457 10956 37444 42343 114480 20075 19472 30124 66389 22418 42907 20815 49794 75384 72382 39604 29573 23927 54884 92104 45998 40602 36260 13064 13457 31042 49221 30582 17291 48298 62214 37422 27190 27590 24956 28435 93948 61802 23347 105139 84016 110320 6492 45540 87704 49864 41382 44733 18038 28947 42936 20389 43927 71336 15297 58158 22258 122093 30841 13245 84665 35137 174188 105319 36954 47932 30784 54401 129528 23068 106018 12480 89317 16427 104906 113123 79469 62524 90692 137347 53757 96548 52850 24961 58083 80417 Serine 20198 14273 11747 18368 25916 8296 6008 14656 23316 28686 6705 7642 8154 25694 13115 14529 11306 13763 16955 21786 14937 13672 10924 15960 28542 19402 12295 11411 8661 6210 12848 17316 9934 8853 18847 16412 13866 17530 12362 11680 9744 25294 19717 11183 26270 19849 21116 2847 11796 20814 12624 12072 22576 5725 8885 16404 9050 13428 16967 10114 13743 10792 21770 15279 5144 26240 25131 108066 25752 17768 15858 12678 20597 30979 12279 21620 5240 29544 8109 28261 25747 18034 28241 26697 32278 19821 24929 23885 14566 16289 36573 Pyroglutamic acid 16629 14279 12895 15148 15271 7858 5609 12298 18161 22426 5547 6001 8929 20530 11250 12338 9331 14916 16204 19365 16099 13692 7905 16140 29144 14939 7581 10173 6459 6815 12928 17229 11725 9807 20638 15708 12953 11355 12196 5173 10761 20826 20689 11708 25152 20601 26495 6479 12568 30484 14182 14289 14772 6201 11539 17090 260 13711 16336 11854 14475 12055 24660 15052 4273 28183 21292 25980 22302 16400 15889 8482 21053 29504 11387 25895 9617 24238 5354 23528 25765 23506 20629 29949 10648 22453 18393 20752 13723 19955 18716 Putrescine 4422 4395 5612 6403 6882 1037 1191 4010 4945 6573 1395 1100 1326 9692 3786 4240 4342 6745 4950 6229 5697 3973 1995 5409 5059 6005 2343 967 1138 1258 2727 8936 3599 1370 10915 4788 4671 3027 5616 2931 4294 7403 7178 1870 8288 7582 12948 1738 6734 6376 4432 1040 4006 1313 5799 4126 2200 4196 5437 3039 3596 4199 4638 1429 1316 7974 4395 3829 10324 1010 3936 3962 5059 4348 933 3053 1236 4760 1138 6072 6336 5727 5792 2674 9587 1407 4266 1767 1241 6509 2967 Proline 101 75 68 78 Pro-Leu 17699 20079 15648 27987 41964 20983 13898 13977 19989 24601 23971 21334 25562 24217 7818 11831 26690 28276 18855 69697 17981 14058 16807 49606 50535 25163 17868 30934 12227 28042 26670 22734 29623 20471 19216 12032 13853 12490 8334 15155 27041 20341 18959 39875 34255 25632 41404 6713 23004 51324 11560 27878 19259 17931 10095 21538 25474 12095 22997 4838 78485 15848 15484 14533 12250 34469 15250 23001 32582 34490 20187 23582 22310 31863 28557 35946 27164 31084 16328 99081 26604 22768 28231 36644 284021 18989 27991 36719 16536 23796 54057 Piperine 16248 2511 3391 5423 5400 5111 8336 11328 6844 9597 10606 36130 7760 6382 9189 8342 11695 7976 3667 2988 26554 20673 4969 5180 26692 14420 2482 1797 2701 22650 6659 4159 20165 27219 7025 6929 20342 39458 4469 3672 8669 7529 3365 7525 10379 8420 6457 8153 13915 9798 9667 48471 5414 13228 Pipecolinic acid 45490 30412 31658 36037 34570 13378 4633 34654 31578 64937 5777 9759 18037 53974 31973 30571 21343 34360 34568 61209 36287 31423 8155 51790 54772 27626 16294 12612 6569 5355 14740 38304 45873 8341 40374 43145 24019 25244 21922 21797 42579 59257 42423 20722 65431 55874 65064 4671 31551 75938 43145 10600 37472 6945 19527 36183 18574 27101 40216 10374 51602 19166 56755 26170 5283 50153 43569 62183 63416 26959 30475 32895 47224 85719 7931 86472 5609 37153 4187 79734 69800 69879 55105 68128 74220 35290 40845 20787 21888 39498 63143 Phenylalanine 387120 346442 314052 358767 400925 231581 239885 246687 329892 380181 190367 213792 324164 391633 257313 282825 283371 335920 369340 423990 364533 328890 209709 393792 286400 323010 251936 264084 186331 190044 403376 435972 327900 233759 360803 267099 283785 219186 232025 289601 295824 335235 289577 347596 269325 359412 368692 101385 256313 518331 356527 280551 323379 234984 225439 340253 341237 284705 442932 93456 673898 268086 243536 248208 160573 335572 333204 424784 311325 252063 325451 387839 403411 139960 259317 400190 139021 265890 179406 320799 342676 351637 338771 284830 1263571 300368 413377 210677 262930 309807 173310 Pantothenic acid 40453 29481 13898 16371 93530 13660 21965 77818 13742 28567 15223 31507 22257 21300 24602 9157 51687 13209 6807 162615 15973 15061 24008 34767 37146 37945 12500 14094 92665 29004 8254 30448 36304 38670 82354 29123 6578 15439 24039 38330 36227 19067 14062 13543 120578 12615 16213 11839 29420 22349 16015 15809 15442 19571 82687 35494 40759 37444 24623 14062 12347 12926 12297 35733 14274 74853 10105 8537 142238 41991 34010 19640 17957 28961 18282 21060 90831 56041 60570 46457 16425 19808 29491 28862 23567 80906 6952 82693 123260 21615 54349 Ornithine 57861 28580 33171 67624 53155 7681 3144 30033 39538 103627 5445 4190 3712 58267 62281 40295 18498 39453 56069 85051 49049 38754 4884 72703 102427 57149 23215 1893 4085 3110 29564 40501 38846 4241 60783 53034 33126 35487 24643 20631 32243 91135 55318 20495 88179 65691 205433 2316 39501 98440 41426 5906 63858 2537 22618 53301 10866 22844 57576 18083 68476 31824 84857 8629 1077 92974 105432 288469 126524 5521 46510 37858 74784 125520 6912 100376 8585 79463 2381 131327 111178 89101 73328 65743 168280 14771 60596 12511 5354 54845 69632 Nordiazepam 56795 11216 529 2841 8914 196 644 27648 18785 39238 105 169 17777 7078 398 8811 91 8194 36263 24088 N-Tetracosenoyl-4-sphingenyl-1-O-phosphorylcholine 8903 10469 8447 7887 78522 8070 8388 7892 21015 8062 9411 7439 10149 9491 15505 5573 13302 19827 20995 10144 5524 7835 3552 12961 994 7539 1301 7835 8691 11415 5425 10033 10487 8069 8594 5150 8406 2451 6856 9209 10157 3812 6919 4423 2710 4668 7632 3943 15073 8406 7718 8359 6890 4355 7238 10489 11873 6279 17393 1278 124695 9325 3315 6236 7812 6715 23417 4812 7901 5905 10911 18207 4869 4725 10180 6364 5149 6802 7783 6983 7206 7893 4761 5616 44455 3220 14058 2002 10465 6498 4400 N-Methylglutamic acid 2223 1994 3075 2675 2626 3313 2153 1135 4199 2794 3773 3482 4075 2013 2992 2112 1781 1608 1784 3772 2024 1842 2268 2797 3898 3327 1938 3303 2333 1539 1471 2871 1584 2889 3085 2458 1041 1622 1398 1742 1504 2962 2141 1752 4100 2305 6273 782 2575 3054 1485 1824 2374 1257 974 2075 1543 2342 1638 714 1810 1632 3403 1496 1341 3747 1157 3252 3770 3996 2323 823 2536 2951 1796 3935 2641 3345 1457 3423 3088 3269 2713 2629 2665 1227 3442 3685 2188 3737 N-Acetylhistidine 32250 39238 2631 54706 27764 30319 19147 29740 43262 49795 17926 28877 42936 46224 17463 29571 22144 28880 58698 51219 43772 14732 35423 56863 172969 31841 25833 87373 12810 21704 11028 67277 26412 44769 39853 40722 15130 8539 40616 88808 22232 46116 19650 15312 48114 39508 38683 20813 28830 73211 15773 40072 31055 12433 49596 64858 22656 83601 29110 21884 26057 35575 57700 43265 27386 61360 14934 65752 65351 88245 68942 46338 12635 67033 18362 67535 91149 123510 36602 36897 63761 32875 86946 71566 43905 74667 7566 103975 21943 43591 101166 N-acetyl putrescine 23650 19211 31587 23710 24650 12988 5594 21951 16588 26442 6628 7003 11171 23915 13444 21859 4332 5056 19229 21584 20459 17481 8504 23913 22696 22843 13551 6299 5331 4807 4643 23834 20640 7217 22461 12749 16507 10144 14663 17864 18199 19301 12014 17038 22254 11559 20057 3633 28069 24321 17788 8671 4695 6476 14386 20312 30834 27458 8011 6844 28391 16566 17810 9182 3941 20296 12662 23942 7684 10986 19296 18834 15525 12752 6985 25537 5213 17008 5847 24248 16840 22111 19958 20116 49535 12472 19862 10551 8012 15535 14135 Minocycline 161 61 216 4929 162 132 5846 19125 Methioninesulfoxide 40829 13092 10992 8470 14406 1595 1049 10749 13252 59390 1882 1486 1589 10547 8514 34844 9505 9740 33241 46289 10478 29744 2145 15794 19258 33992 15347 1609 1759 1157 8080 39251 6400 2147 18487 9687 20031 7744 20210 9619 3085 12646 38323 3512 55780 54721 70110 1796 27474 21843 11087 1735 41578 1917 7454 32159 6973 27251 13946 12302 52985 4814 18736 2201 1166 26781 7290 51886 65844 2165 32156 6232 45652 51133 1589 84479 1716 16294 772 31586 22691 38924 25312 48432 10001 3401 48473 2045 661 10326 73838 Meprobamate 1044 9108 421 831014 276 960 1000 1970 930 1433 927 976 1301 218750 772 1063 523 1714 756 567 1064 1289 590 945 1863 1000 1077 1670 1439 1100 711 949 862 1025 659 638 651 825 699 791 823 600 804 302355 604 875 1238 924 815 746 1336 923 899 698 1013 1446 870 614 601 1004 1072 300 3271 1134 1155 Lysine 314475 279234 280708 290959 342597 114600 33108 311523 322818 452390 43671 78640 146517 534439 309802 274393 215347 338894 329876 572501 292620 285307 71173 500612 530886 269170 151127 122651 51549 46750 137661 366140 448932 76987 398875 447138 164808 257291 218091 215853 425919 579298 298496 196456 628227 510517 618218 25763 220149 702542 409374 88704 364163 57201 183152 360593 181199 255864 407612 89649 503832 179042 542602 258149 34473 499130 420115 586634 579119 274556 317431 313653 460480 787816 73365 801005 48677 373974 30831 751305 681845 635355 392952 640574 691143 244349 415425 210410 221081 383057 586252 Lys-Val 113669 80604 121693 152031 57750 46297 21870 84104 134938 138956 16512 28672 25877 86371 82517 63619 51164 57458 107292 149915 116535 58124 79922 77659 339737 107808 35991 104478 21406 14075 80712 74118 77524 32489 148602 75442 39645 53707 56537 83791 68860 116025 76757 45859 119759 107900 195488 26107 48991 136238 44010 32150 46918 17030 57850 158859 32832 56815 80976 32870 55364 63296 100086 47320 16329 215294 55952 153783 202376 90598 149702 53999 83484 192285 19101 140757 47425 231515 16730 90224 207920 154068 178328 182872 49080 81876 43852 113364 80622 135599 308531 Lys-Ile 67137 62511 64264 86784 36747 32976 13434 48136 81509 82976 9402 19011 15502 61540 41171 47533 35879 35494 74788 114100 74886 36375 34871 61759 189332 78732 29421 27286 10430 6014 47526 32868 42404 20380 81696 36748 29313 25613 34902 64578 37968 67329 53161 23102 76777 65653 121419 10916 48714 86536 26452 21615 26689 13127 36950 92769 27909 42927 47922 13389 35422 43323 60935 25665 15268 132993 27804 94467 132261 64014 89039 34611 60581 135724 13028 102378 29705 138242 8908 98163 110023 101514 106837 122920 60886 40566 24059 67065 43175 90488 186932 Lys-Arg-Lys 24373 32813 36795 15664 24288 18161 28750 27459 39909 56374 71095 36738 62281 58239 33110 23955 26724 25843 22522 21096 48605 38658 35418 34569 45269 30339 34198 51645 24545 30949 19483 30036 31609 16234 17645 38578 32322 49249 15942 18303 31378 10851 17018 13939 10869 47459 44162 11304 12984 12258 15211 32859 29571 62275 7476 10058 12106 38724 23306 18500 8973 10708 26366 10836 22489 32495 14332 8907 34450 40860 29509 25860 27034 69724 52759 35681 68592 11774 31042 20571 41424 33866 36084 35358 22256 45600 22607 41133 27036 25648 32748 Lidocaine 8738 140230 11643 5832 1392906 524258 10643 531053 2639 19563 1300 43683 1290 182505 1388 2215656 22094 929610 679278 966212 805655 67282 9785 105007 2792604 1511 5705 2983 3629 13628 19283 4509 3658 125018 275872 371067 1851 1797366 132576 3986666 3510 2186 333584 11890 1457428 8298 119870 194772 2547 3094202 5170 4686 5692 33385 222126 57949 4429730 15573 37678 4684 812346 2865 187739 698557 99497 612047 2041 21753 182991 30454 56635 3657 182304 7466 80781 2189 3470 1039327 6175 321808 10512 8303 5372 4939 9806 4869444 178244 180266 77218 14289 16050 L-Pyroglutamic acid 350436 311168 305700 276193 379326 269975 199241 300368 374368 406163 215936 217873 284678 427605 259184 285041 249421 333232 385168 412022 341309 320904 221423 356129 491225 354694 255399 304242 240102 193743 259610 337581 263177 274145 394204 330030 287845 290871 265574 236642 251168 405060 384410 251975 447318 354321 466570 146307 306685 460874 319209 345474 327186 231386 264304 331238 2434 305514 371237 181905 334759 287891 421795 323993 183041 470105 327714 408982 388964 377822 316996 296275 367933 502165 284998 432525 281892 433889 175105 456506 445934 440290 408233 469816 443576 438542 349087 417841 312051 395440 66757 L-beta-Homolysine 116415 227577 51997 86863 284029 20283 57883 45993 278505 287374 48869 12001 31071 103603 72968 180508 187508 45389 44308 79888 328307 160566 39958 265270 327103 149120 152116 27722 48373 13490 175012 68332 245267 79413 79231 203605 56249 55123 122315 33782 219530 117767 108295 384467 112435 74272 121527 52925 245739 496337 65929 117324 68313 16591 47786 163593 25057 182666 92751 37023 219544 51566 143620 21047 7743 385201 97775 131593 129928 155186 159656 39395 127554 123987 15810 132334 17792 330438 9916 105847 92619 98246 73543 158772 90960 64569 53720 198838 39070 88532 159025 L-beta-Homoleucine 3750 4309 4698 5652 2886 1317 2418 4558 6150 5765 2983 2562 3748 4592 7893 5101 7897 12669 7597 22664 7102 12153 16005 8097 45582 15932 15226 8368 13169 16043 6487 11589 3524 1157 4415 5099 4240 16296 3076 3141 3252 30714 3245 9826 13129 3694 15667 3041 8247 25088 13664 11888 8356 8127 8054 11593 3474 4845 2663 2168 12183 10143 6582 575 8159 19179 4033 22025 15056 6253 4064 18597 28431 21031 20667 4769 18526 25900 3058 39710 5175 19463 13126 3810 14534 3592 26849 4396 18800 19076 7298 Kaempferol 8129 5648 10022 17268 5814 12784 623 263 4505 841 625 22559 1552 145 348 5508 4260 659 Isoproturon-desmethyl 355126 241231 294985 252432 60088 271709 195228 363698 286486 386111 309326 331626 223465 303269 226675 281421 218224 1326 2138 1620 350826 1440 19679 279280 1172 1350 3825 4330 1650 1455 8471 3954 16839 7307 7979 11543 24201 6806 3448 6983 16303 860 11430 1971 2482 18363 2286 8380 1867 4348 1628 1630 4787 2961 1105 2943 12981 9194 6306 16396 4430 1810 13443 9732 2068 2233 8142 2484 2326 20010 14940 2783 6695 1673 1834 17677 2531 4254 16618 1804 19766 3128 2090 20112 4915 15033 2161 34180 1929 2143 12483 Isoleucine 41282 28434 20389 40916 65574 31354 14754 29739 32143 52854 12896 16133 31385 50882 22941 29074 28342 36988 43771 71854 32295 43198 20882 65600 42102 39268 31526 23961 16810 12187 25256 36913 38950 17723 34909 37349 36721 29846 22925 24469 37715 38775 29795 36753 51654 46828 59064 8173 31521 64040 94867 20801 35944 20118 14566 34818 53983 30762 46029 12235 114767 26602 42436 24159 14952 35000 50670 83292 41657 36962 32045 52985 77129 78549 17179 54268 12015 27857 9789 56254 50266 49655 53229 58299 224416 29335 95589 23971 20860 29776 62556 Indole-3-carboxaldehyde 496 393 864 7453 265 4643 7099 5163 328 435 446 315 230 1342 418 214 666 1647 1386 148 296 243 6596 226 318 220 249 549 426 430 1886 108 660 466 6025 184 5780 133 407 295 578 411 233 492 2338 280 314 339 911 200 449 193 2070 331 3106 443 5383 869 969 4219 363 4706 5869 283 367 Indole-3-acetamide 470 3472 1741 436 2787 758 404 2323 388 3735 322 562 3114 476 344 727 Histidine 121464 110538 130674 143750 172030 51113 58293 116170 153824 213997 51552 48406 46741 190316 79489 107030 96711 131258 119398 186957 176040 89831 95328 157153 269412 139298 93143 74876 56112 49406 97266 192290 118143 78558 222133 145665 104478 87017 123873 91361 109159 224026 212535 81158 194889 243646 229581 30711 117758 218606 134830 54407 116384 40408 109401 148032 48182 156126 170384 106829 133592 120693 245401 97826 29194 303193 156917 503840 222885 62690 161326 105255 200807 281984 82170 180298 103456 256323 55450 208968 227781 196327 218203 276701 404271 183240 147055 164413 85777 182799 98326 Histamine 29032 28802 26303 28188 26134 19944 15917 26368 25645 26227 15776 16741 18208 26995 25209 23886 19495 24092 23500 26438 28060 23499 18578 26411 27583 23366 14481 19558 14769 14039 23538 27391 23505 15767 21849 21253 23222 21267 21156 22720 21960 22179 22512 21118 25670 23708 22299 15929 21887 23249 21662 12266 21758 13117 20778 21387 21614 21560 24662 33234 24895 21357 26400 14545 11406 26806 25430 27545 26255 16768 23885 21246 25378 26022 16221 26495 14100 23681 14185 22993 24523 22918 22625 24219 23989 19809 23466 18653 16512 23873 26223 Hexylamine 570957 474717 990493 553267 312095 316351 224707 551238 449526 414922 127662 181002 186548 294675 177407 658337 747954 994118 399524 529358 838118 687658 223550 550252 101230 725814 849470 50380 127897 74228 679608 548478 377507 154808 1291828 929814 695661 983076 751918 551801 361590 477173 682424 906757 300621 567262 331945 222132 412682 792613 580154 264697 802205 255571 414898 589548 238556 488019 373737 383919 545831 274557 324319 152831 187664 479982 670686 836274 755717 220375 384631 305145 701424 393348 180907 537807 237880 109143 159897 460857 977624 656237 397414 929432 441146 131676 451993 102862 127602 549675 381920 Glutamine 1437788 1285166 1263386 1133022 1561597 1056868 831131 1247966 1526694 1619898 893329 909680 1181004 1674562 1077425 1189587 1042316 1372331 1579437 1571802 1362112 1335649 911894 1417257 1831795 1457114 1094890 1203700 973883 786230 1106402 1346262 1071409 1119276 1535822 1334498 1174759 1199603 1099820 961708 1034992 1558654 1476768 1058326 1657174 1394989 1843502 606020 1283126 1843039 1323082 1414308 1365381 961400 1110817 1340490 6478 1261412 1494278 773564 1347451 1203395 1557033 1311917 764002 1757278 1338267 1579208 1499985 1406080 1300795 1216702 1451353 1746662 1145552 1685020 1087011 1627483 702153 1699260 1704362 1675354 1606465 1749034 1755002 1644680 1413994 1536863 1256191 1557589 240716 Glutamic acid 9009 7014 1214 9361 4071 13589 4355 5545 3966 5769 21334 2217 12543 5648 4832 5456 10614 8306 18895 48964 10645 11748 6266 3745 11639 20208 7019 9193 135722 Glu-Gln 8367 3825 3222 4860 5675 4118 1538 3407 9780 6549 4079 1726 4043 6714 3183 3557 1811 3915 4985 9945 4015 5004 2132 5397 10181 5045 3382 3600 4022 3234 3342 4517 3504 4197 5058 6693 5403 4222 4070 1513 1746 8402 7741 2819 13888 12158 12281 2619 3677 11113 4679 10956 4729 3964 925 6788 4056 6111 2398 5492 4321 8779 4930 3599 10957 6654 11445 4787 7335 5238 4235 8465 10271 5517 10087 8464 9493 4392 9210 11037 9333 7928 25083 1648 13082 8354 8295 8186 8179 995 gamma-Glutamylleucine 3724 3105 7275 4898 1554 5299 3890 3329 10608 9334 3091 4781 4535 3424 2458 3411 3352 3287 6800 7564 6078 3904 8513 4003 14368 4803 3504 15499 4462 4377 4651 4474 3473 5255 6197 4407 680 3449 2621 3831 3893 4809 3975 2562 6393 5851 7425 3639 2986 6394 1324 6119 1380 3676 2031 6297 1996 3908 3253 1050 3564 1843 1599 4789 3699 5473 3379 9802 6238 10384 5168 3438 2823 6192 2569 5258 10664 6367 4147 3903 7398 5650 7066 9052 3585 6069 1585 9206 7915 3944 13419 Gabapentin 70971 87688 45746 14677 114657 40970 23755 51729 119719 109608 136456 44595 86293 84146 59848 75976 63403 65871 41237 88277 89266 420145 51974 100422 122330 63866 70115 100517 41855 29021 56380 45812 106709 38493 35954 57597 162977 40792 43783 106149 101932 42341 241903 31503 80882 275919 94244 39170 59663 21033 37813 30417 37858 82601 38159 28075 81142 91813 105302 112831 43060 53659 178242 43220 44963 90680 64576 51453 76411 45097 36428 57764 59865 45447 50593 175676 49673 53837 55547 45708 191916 54590 51103 126449 88904 246136 36835 49856 50082 38060 40169 Ethanolamine 5367 3683 2397 3434 3184 2142 2139 2584 2036 3347 1583 1899 1208 4224 3199 1947 1446 2495 1028 4173 3433 2237 1481 2064 4010 3460 1602 3140 1049 1736 2555 1109 1337 474 3684 1334 1323 3173 3296 4562 1555 4498 3500 2907 4477 3130 1817 784 787 3141 861 1593 637 1311 1494 3367 4156 1357 1675 873 1300 1987 4101 1555 743 4353 2055 3655 3766 975 817 3002 1241 4454 758 1944 1536 3423 1363 2994 3833 2567 3776 3472 2564 2347 2725 3515 2385 2426 3685 Erucamide 436276 4988194 5553407 2861766 2128816 1517354 4280077 4874075 5678040 4980169 1362664 839628 973430 3670266 2954128 1184390 1852996 532869 2997692 1537973 3758535 6905937 6109976 4362305 3671500 5208918 572206 2919086 1913947 4261148 3150658 4773073 2639616 4636890 2340748 3232822 4838028 3910158 4844776 2371557 2627214 736182 716500 3986966 418481 2111070 2043987 1593018 4873764 4640116 6993884 6136667 4260921 1332858 2429478 4803804 3657662 3584806 2702772 5118236 1758924 4155819 2103334 7860890 1230184 4338528 2472433 3333604 2292252 2618110 3360916 1244770 672028 4821130 1593520 1463970 4363978 1616361 1034264 898342 6126150 5947801 676502 3320239 1662676 3025607 5538708 1601705 1901216 3452227 2240488 Ecgonine 439 433 84 195 238 256 193 929 450 452 317 73 207 657 961 230 275 373 333 7371 73 863 337 457 434 223 451 561 363 395 509 302 246 271 116 223 807 471 540 387 6075 750 Dihydrocapsaicin 2411 2858 2101 424 2265 1716 2034 1936 2091 2721 2571 2954 2233 2574 2193 2616 1921 2406 1723 2174 2118 1805 1939 3123 1800 1674 1888 1542 1970 3434 2912 5070 1364 1669 2006 2202 1171 1354 1722 1688 1325 1288 1502 5161 1319 5002 4823 1182 5632 1444 1690 1230 1662 559 1893 2037 1654 1661 2805 3301 1839 3120 2040 1574 1794 2059 4428 3372 4060 2436 2489 2501 1159 2175 Diethanolamine 18861 23729 17315 15290 13044 79709 32921 13880 16531 24333 57563 184591 54030 17804 14878 20784 19755 8072 11279 20546 18314 7196 49748 20950 11681 13074 14666 39661 91455 34632 6280 21359 7471 33324 8506 4391 19512 3193 5966 4332 6524 13161 13218 13260 12800 16738 9777 34189 8214 18087 11277 43633 21972 46144 5814 19031 9155 17932 13400 14193 22446 4850 6438 43215 37567 12461 7476 25507 38043 67266 20545 11905 16821 24262 60099 9251 72650 10926 50593 27035 14435 17397 32081 50841 32570 45908 14579 116621 53544 11387 22558 Diazepam 41922 21481 2194 2367 10100 27131 37836 47753 58315 3650 2062 1780 3577 27648 45139 Cytosine 21277 17832 14819 20705 10800 15906 24101 8547 18489 22083 12041 13938 12368 29380 10231 13619 9262 11133 13181 26807 28372 9005 14314 21952 32647 14654 5802 23854 14649 8576 8257 18351 15826 12830 26748 16155 13716 7020 8220 24354 12277 22753 16734 6675 32707 24451 15671 5154 11094 17455 9302 11182 8596 10230 9874 19081 31059 12882 19348 3158 2437 8013 33313 16410 12954 33201 27439 24462 37637 20930 13570 27159 44140 18968 19996 37244 27119 14570 25912 24607 20734 22815 30543 483 32545 10774 35267 4679 18525 62280 Cytidine 34068 31240 24394 35557 18450 28290 36859 15750 32056 34010 21525 22531 20942 42996 18068 24416 16315 19120 22745 39181 43743 16440 23578 35662 41708 25220 10997 36144 24325 12893 15926 28762 26506 20771 41297 25167 23580 12153 15099 37284 19661 32574 25524 11739 46063 38488 25735 9245 20459 27805 17120 18735 15855 17350 18288 33524 48392 22551 32119 6191 3106 14558 43963 27526 21800 46448 42224 36443 54673 36059 22109 44147 44308 30847 33433 51301 38962 22904 36397 38163 33136 33930 40199 1247 48796 17845 47334 6640 31006 67619 Cystine 292 290 343 1342 523 358 221 870 476 600 342 171 94 392 210 632 440 183 72 267 582 1042 863 818 317 1221 404 163 474 513 615 162 598 524 639 418 359 78 306 568 712 679 136 91 3754 Cyclohexanamine 4225 3908 4991 2308 4458 4476 1534 6328 5661 3358 2342 3127 3306 1133 3450 3524 4800 7132 5086 5382 4030 3660 4608 3377 7807 2000 11245 2335 5519 1795 7130 2366 4232 1846 3852 4953 2165 14245 2123 5214 4163 6735 1606 6039 1972 4020 2628 1164 3957 5178 3764 5396 4025 1073 4653 4116 1071 1383 1961 1397 8551 1860 3837 2641 2251 5300 4938 139955 5309 1910 1015 6931 5298 4577 4596 1447 4864 4826 1500 5720 1306 4863 3752 1767 9794 1449 4513 1997 8014 8343 1488 Crotetamide 2445 3064 20610 301549 1414912 621670 1553 1069912 1704508 1828 727604 2520 1621998 923841 51189 889949 8149 631473 676485 901484 872665 2557 714378 887646 2884811 2188 9764 5610 1190 1220234 19351 3202 638 222404 1870 831988 622 26241 836587 650469 59767 1585816 7266 1318412 1380849 1269393 2827 1671058 1015385 4370 3511 2376 3197 605672 3038 475 3360 588 1302 534384 1416245 573508 537341 1152915 27364 20750 1420431 270 1846 10461 6310 14100 653748 1006304 4195 997373 46720 1279588 406 1095255 42754 664 41887 1175713 603027 729622 1983993 1135936 1691480 Creatinine 2741356 2907555 2771829 3081747 2716368 3109725 2400489 2464767 2576731 3020308 2409285 2759796 3005808 2570188 2015567 2386788 2182266 2376763 2562872 3157208 2833803 2422077 2575257 2775064 3380171 2968583 2032652 3037123 2384640 2316586 2625593 2564780 2565949 2943953 2641622 2385662 2240443 2559962 2074640 3046652 2481437 2396280 2294344 2511379 2709499 2736904 2557689 1675251 2547172 2944868 2182312 2495845 2420907 2212255 2182226 2885910 2965135 2528479 2713259 1312218 2316089 2275623 2253206 2317997 2226536 2541834 1753993 2677667 2656254 3029344 2911390 2643265 2253715 2928668 2036078 3001187 2978729 3015456 2546582 3173725 2952701 2586443 2969793 2890899 3445255 2418658 2060447 3060329 2746361 2321080 3015706 Creatine 942866 939626 887667 921497 903138 800326 864475 882905 954093 976165 848157 755778 1058886 1004133 830625 883734 799538 852107 937632 939186 950908 802448 713443 839805 1037472 776577 536618 852127 771620 813226 732621 912312 811089 834377 851924 825974 856970 592309 676778 766774 787207 926466 849526 698511 978830 1049778 937889 545014 888764 960425 839561 899572 794243 826644 769701 824898 809347 845863 933296 497974 1143214 775484 974599 915770 889007 940131 695641 993064 1040839 926044 803129 748299 1030614 1073737 918369 1118885 822366 909554 793024 949546 930475 1007984 877073 868421 1325900 818104 910842 1000615 972590 904900 1019652 Cotinine 315778 252728 243619 79410 36670 186221 154521 348241 355554 143983 765938 240212 193079 215995 320109 176351 87677 3523 4675 4726 245288 18004 349250 115362 7544 14165 205489 8427 3787 6717 9523 5261 12229 8426 5139 6660 389461 317752 6652 451181 12072 294843 8515 39390 50861 3436 3813 7128 8354 465747 5244 3659 331095 3459 4639 231812 9689 7667 4094 9830 149536 519462 4879 367007 6399 4034 4848 4024 3899 4195 233052 249695 410204 3527 5457 6930 3459 387275 9297 6388 81620 14249 4566 7587 6469 7903 8546 740111 5238 30738 6026 CocamidopropylBetaine 23560 17056 24399 24480 98230 34343 26228 31079 21246 71127 21636 22698 16770 27322 33733 37358 32483 22704 43636 41369 19166 34470 28424 37943 28094 37512 16230 24009 20300 19285 218284 37825 87642 14293 30410 25505 51023 28269 22182 50071 80308 42566 33891 27897 19718 48798 16638 21807 22997 23099 20711 24520 46829 12233 19338 15286 52680 24542 38445 21776 88289 31776 34080 17016 20576 31106 59931 98494 79026 27408 27939 30120 27397 27576 16593 61397 21920 46692 31056 25000 36308 24958 29612 51239 133025 17534 68026 17470 24412 40421 38403 Citrulline 19588 11220 11409 12531 33258 6653 3821 11492 21503 28060 9732 6491 7560 13449 7568 12069 6886 13982 15292 32601 9068 10647 8581 14714 30104 16554 10972 9608 6964 6852 12586 23204 8757 9145 20787 13223 12403 7535 8510 5202 6644 37085 20501 10371 35965 38332 50329 8155 17873 28977 15319 18651 14174 7936 11697 15634 4202 16038 19082 12671 26188 11412 23491 15635 5095 38491 20734 311669 41470 18470 13425 7724 23131 28659 12388 31307 9534 26057 6507 28810 19897 21352 27201 6995 18069 24630 18354 24452 10408 19936 38165 Choline 1323217 1538424 1412327 1540614 1721757 1846296 919229 1046382 1298600 1782436 1135588 1571703 1477865 1319925 1044419 1048267 1147585 1047044 1394931 1355385 1239410 898015 1025199 1260075 1320304 1475565 997169 989672 1094585 1649262 926448 1569371 1045855 1672845 1233416 1116026 1000370 1429006 1050536 1503696 994477 1448610 1196070 1003391 1328225 1553746 1404221 695298 1282590 1739890 1556005 1356367 1211280 1158135 988158 1538797 2761952 411148 1541510 492835 1773046 752378 1062125 1145958 1023604 1273690 1167999 1371694 1559730 1576950 1527852 1478576 794533 1860676 1271790 1269450 439838 1440067 1471873 1462555 1422806 918450 1928625 1632566 2380382 1235847 1072566 1515878 1430004 728720 2485639 Chlordiazepoxide 144 177 114 158 124 11107 116 149 191 338 130 111 88 560 341 191 564 142 253 1314 165 160 258 147 15819 91 106 379 185 91 182 Carnosine 172 293 102 379 167 315 412 271 303 17329 730 Carnitine 269 211 117 248 443 97 217 261 201 56 201 408 233 187 260 251 61 325 70 683 58 135 283 309 239 140 221 219 107 107 214 202 263 77 1092 368 403 507 875 86 208 490 70 87 4505 345 337 180 232 279 183 133 263 167 88 87 86 94 900 82 317 260 Carbamazepine 1463544 9384 8675 3900870 2838123 5874 5208 3472 4430 12415 2727396 8463 2497515 Caffeine 396683 210719 114192 12321 332776 139701 256937 127711 477413 643719 282093 583497 212512 164840 68486 172067 374800 85405 233114 403505 337309 28049 679957 496580 394877 1131929 156257 664813 207625 410216 738335 360358 223171 1095076 148275 132611 847852 997952 191364 84921 332968 407393 895304 163694 12946 805781 5271 242671 205241 659322 322866 1028917 26479 91973 14101 323897 9082 1332265 280692 764315 902551 697014 72137 257308 143049 927446 945075 159100 791381 1000707 379755 1361752 18531 408538 443784 314724 215769 Butylisopropylamine 247289 267357 565037 313059 107550 153034 97246 270881 219347 126048 33298 55990 61728 76549 23059 401556 398818 614738 110281 192947 456418 325231 63155 300165 23184 462708 333456 5953 39428 12103 367610 227380 134955 58845 875686 590664 440562 564306 421981 316370 128560 175634 431020 646097 323341 328230 55148 78360 138369 408689 251895 108054 476499 115798 129498 374422 45467 256565 133327 212442 232221 70260 201959 42020 67493 484687 468469 514347 414185 89553 182632 89481 396120 415601 59817 179666 92560 9978 48666 275786 565185 339409 180808 546381 254780 26151 176847 9475 26447 334406 509452 Biotin 265 320 198 467 463 542 362 272 375 389 286 496 332 377 254 1022 1102 549 932 613 1019 439 1432 1134 756 932 3491 480 358 374 177 341 463 314 249 327 178 240 240 298 234 490 494 442 240 133 233 418 193 311 353 288 383 291 399 386 330 247 293 417 121 268 583 456 297 600 Betaine 380210 450970 474499 485300 463734 498155 297801 301717 378023 477747 303800 347560 461922 344771 252814 335660 310794 386646 354382 403648 447542 340505 313754 466281 392516 455996 384751 328433 331816 445356 380858 464133 387180 519597 422842 308663 308272 414472 317312 387255 364803 416327 345475 565870 275294 364113 413808 244959 389065 683802 480748 522601 317729 358415 300605 446141 490516 367691 373279 188571 765057 317895 321287 387222 234251 412905 398529 519949 508206 411874 437607 510295 313846 501156 393673 460750 388378 395455 472570 424042 506306 397197 459997 498138 859141 325512 299899 427148 412935 301613 467086 beta-Alanine 22149 26043 20739 26329 49512 20202 17342 23792 28603 32347 19038 18230 28640 29825 20327 21729 21074 24231 27434 39918 21743 28747 17486 27270 31597 24530 21617 22345 15075 18653 18199 32102 30043 16899 27247 27979 21256 20290 22317 17478 28978 26114 23168 22535 25825 28170 38725 11617 24342 29837 34985 22451 25365 17212 18753 24847 18320 21325 29739 16394 50965 27579 25868 22419 17129 25172 25125 39743 38813 25561 23271 24744 37035 28780 19663 44765 15912 25288 15433 29059 28079 25105 31047 33381 94305 23688 29320 23424 29962 24980 32195 Aspartic acid 649 304 519 2899 245 242 354 653 352 197 704 417 674 399 1498 639 274 870 135 123 918 147 192 1620 900 281 1061 2067 1104 229 2388 442 198 90 592 258 779 498 464 243 1979 1391 320 1538 506 25935 4441 594 196 2783 999 1536 865 882 474 709 10960 Asparagine 25294 21780 19668 22512 21340 14647 12152 21761 28354 40199 12598 13432 18367 29006 20751 19826 15321 22364 20724 33069 27270 19113 18939 26756 48510 21566 12139 17563 11702 15554 21114 31327 21225 16044 33223 25714 21528 18225 19451 7299 18421 36145 35338 18440 45984 39081 43130 15587 18179 47814 21648 24284 19000 11794 17937 26994 3942 20819 23471 36018 22406 17755 45867 29602 9368 51197 43435 54120 49222 35194 26979 10454 38655 44854 23102 48070 20431 46342 12586 41753 42086 34792 36290 56863 34629 43670 30117 40928 31713 32195 59838 Arginine 345773 267572 288426 335208 295369 238735 168938 227573 352398 391469 196245 220185 293982 316765 211753 312525 161060 251495 308054 434280 277862 245769 227077 320144 422982 274843 213230 235324 182815 201812 176883 330273 226059 214092 323475 278441 270289 241944 216299 222661 207301 430086 325514 176467 446937 428308 416817 118931 311114 431352 275798 238841 277629 192103 244703 250901 190164 286407 296877 113668 354919 268599 390694 320923 177741 438723 248845 368532 449435 297907 227418 218728 328998 419710 255083 421300 294114 421696 156673 426679 349537 370050 339506 441809 401586 316317 313821 393665 295688 327030 420152 Arachidonyldopamine 3681 4966 9867 6118 5861 3559 5238 4747 5802 11221 4580 6717 11463 9106 13859 3846 15589 3373 4983 6142 4032 3986 3311 4761 4002 3660 13294 5567 4174 1995 3032 5093 3734 27380 3808 7185 4446 7410 4362 3596 3364 3402 3644 4204 3165 3780 4031 3247 2215 3348 3223 3123 3298 3148 4997 4243 5339 2893 3221 2762 4317 3860 9176 11003 5086 5727 6313 4503 6756 3960 7163 4534 9052 5040 4690 5539 9160 4815 5280 10784 4394 9128 3440 5848 4987 2684 Anserine 109364 33345 17213 41589 15191 44607 11833 43653 40180 153503 6444 8327 15986 91111 27619 44655 9121 16778 7265 14338 32778 15373 33995 6325 39600 32630 8090 52906 17577 47142 11152 22015 13905 12879 34214 33885 42476 63722 32619 16825 12185 21068 68384 57466 84328 47157 10326 15201 19399 39009 58970 20074 42270 975 15823 41971 123 16310 45961 37426 992 12503 139448 21646 4677 82214 59534 96423 1696 39502 36574 12100 64573 172476 18202 57257 13816 124627 12221 84613 20511 14142 31480 95865 16306 83625 14817 85756 60204 42127 35359 Androstenedione 1762 3948 2864 1281 2773 1917 1866 1925 2194 1562 1999 1959 4033 2692 3320 1890 2030 1784 1538 1656 1857 3245 1386 2973 1538 1857 1447 2377 1716 6154 1330 1929 3803 1697 1756 9988 5923 1555 9882 2054 2958 4277 1613 1841 1579 1223 873 1382 1913 1903 1150 17304 1264 17586 10652 1598 14109 882 1365 1483 3889 1817 1984 1346 1808 2919 2282 1270 1632 4631 1919 7472 6421 1669 2041 6993 3612 6881 1621 2002 3297 1846 1842 Aminolevulinic acid 35110 34240 19874 33376 25325 84315 17088 23604 27344 31354 37552 44166 43678 25979 11939 26954 18483 13861 34496 27544 24431 28213 49589 16418 40581 31172 17433 50030 33158 13412 24212 26129 20299 49469 39349 23997 41594 23102 11635 31987 18624 21968 33752 24063 29393 21608 25298 16766 15136 39094 20457 15184 17620 12481 17762 41464 17364 43673 14952 12326 19992 18592 24085 28414 9857 24508 21222 38524 35378 102397 45257 16791 15117 84618 16100 35081 96794 43533 20023 41401 30607 22128 39096 70831 38262 39474 14303 46683 35838 16813 41104 alpha-Methyl-DL-histidine 31358 26761 24376 26150 31194 715 11512 13938 31251 45124 10390 9984 10179 59456 8896 15431 23173 39034 24986 69809 31746 16881 9272 53722 17842 19822 16643 4144 7355 11728 10673 20695 22111 17044 32902 19544 28321 14302 11085 5856 18511 45457 26143 39067 39890 35718 30542 1589 21890 69556 24117 1533 18995 6194 13240 26828 8583 11564 35401 6101 44170 14385 30301 8426 2628 25833 13517 22476 24338 2796 20556 14221 22983 38747 2444 16675 4531 26599 1553 111533 31717 19331 26402 22825 75733 11132 44874 11813 2018 18256 21066 Allopurinol 106222 56831 55321 57828 49675 74852 60871 59600 42961 62650 44809 42856 63245 50244 27829 39573 38141 39322 39067 49024 58198 58320 40961 32171 60503 71980 22934 74331 54492 41815 49410 67458 39648 48805 66361 44102 46341 55481 47123 63488 37194 47023 52051 39897 52980 46421 44016 29454 26630 50162 38355 41206 49809 40188 35794 63016 42068 43399 46356 23998 11722 41909 56371 54783 28829 69076 39311 44873 58517 59482 63247 38642 89994 89024 53646 59858 76574 77389 46219 56840 59731 51638 57170 71167 69838 56379 32285 78479 55117 45358 107007 Adenine 10740 9082 7230 9647 7794 5244 4280 8203 6577 8728 3476 3338 2606 9935 6803 11364 11978 8099 7068 9818 7125 13326 6048 11478 16792 11285 5814 7611 6899 11412 8464 2716 11538 8754 11795 5186 4556 5865 3608 10343 10396 1629 6969 4060 1388 4867 6491 2267 2110 1435 4483 3251 3796 2737 4724 6161 11135 1260 9294 1727 720 6517 12591 4740 1410 7535 5040 4925 1338 5305 7519 5618 7541 8277 4432 6147 1606 8346 6811 19100 5898 5780 8234 8010 12346 4772 3428 7581 7388 7668 6320 Acetylcarnitine 188145 214790 160218 357029 906254 252648 247925 234024 452396 376325 299393 278368 326517 575270 259787 230691 303338 514706 348012 619194 208061 219449 135312 657475 408620 182944 193354 182203 215111 310162 392233 295426 420889 239694 273395 310155 385094 139973 233403 174747 389371 494478 291436 388974 592475 116996 616970 73779 582496 988811 873700 544865 200400 237970 246198 182458 1819 273572 436943 105814 211036 356571 217456 395562 208747 410164 331145 173834 442539 330487 162300 376496 368950 303497 446306 352978 206441 308692 83246 527500 332207 397311 430980 168768 2993862 308609 602719 399892 175533 247006 Acetominophen 895 8798 4338 327885 701110 1100 1362 1298637 4921 440 4329 271982 1494 1354 805 856 1096 19537 1518 304960 1061 4241 914 1085 25635 1151 1119131 1609739 1182 1017 1276 1181 9838 1011 948 85669 2449 1176312 93250 2128 3160 2169 3995 2643 3697 1365 232710 1047 1316262 1680 849392 4107 119911 436610 1835 35769 2443 1339706 1690164 1383670 1266 1061 1379167 593 1877 1536 1357 7384 2636 753915 17685 878727 659 1478 14436 7996 987 2630 696 6-Hydroxyflavone 1731 1631 1020 1220 1949 1364 2863 2351 2569 2324 2716 2097 2876 2107 1904 1897 1926 2451 2214 4502 1866 2438 908 1416 1498 2159 1538 1054 3089 1983 2594 7079 4589 1822 1642 5'-Methylthioadenosine 62105 62025 42929 66198 43845 3490 2070 58099 42661 39676 1257 1398 1595 73407 46815 24756 46375 36314 9859 36534 66319 40159 521 55206 59390 39221 16971 309 409 48158 18550 59061 301 50589 59706 30152 67117 35974 72587 55770 29366 25179 44187 20408 24095 49040 1803 20750 20084 48731 4117 27622 1934 40171 48429 30092 15014 87195 22322 10720 67974 90646 3583 2356 67501 43294 50811 28347 3938 45314 55864 22489 75838 1592 41175 1708 83737 1346 152765 56292 35191 45048 17811 95365 4247 17724 3648 5031 74945 20714 5,2',3'-Trimethoxyflavanone 30701 31821 31122 27743 32906 26053 20296 26026 30141 29099 21090 21014 25501 32395 28624 31194 30470 31376 31571 28413 31178 31893 23422 30953 27647 31160 29371 26306 19812 21091 28222 29446 31100 28129 29873 30790 31115 28347 29717 34770 28838 28546 29216 30668 28896 28601 28070 19144 32036 27896 31363 20410 31873 24842 31783 30248 284 29757 32307 13797 31492 30994 29105 24931 19793 24897 27271 25181 26673 23392 28473 35549 29651 27891 17910 27858 18279 25987 17204 26780 27363 27859 28079 25512 31076 25547 30334 23295 22228 29479 4157 5-Methoxy-3-indoleacetic acid 12971 290 4-Methyl-5-thiazoleethanol? 396 3532 150 4-Guanidinobutyric acid 16198 7330 8921 8476 5127 55531 40915 4630 3994 9145 53892 66633 67673 565 16097 11036 5612 4351 39518 4099 4452 12129 58449 8422 518 11856 9065 36888 60658 53575 5378 12067 3146 45282 3927 6878 13992 6163 8300 7320 2525 5983 10610 3554 5408 7950 8497 42983 19713 7700 6139 115330 8788 61221 43541 9541 3709 13441 6633 4074 8220 5252 3131 58861 71225 1475 7767 14014 20093 63142 10855 4648 13797 78928 9887 65485 9028 80428 5831 5292 9364 10544 10718 5940 48428 10063 41441 58660 7446 1143 4-Acetamidobutyric acid 80971 88334 70455 95091 67974 110761 59000 70919 62752 99096 48418 75362 93769 84393 41657 51969 38329 44034 61388 89885 79510 62080 86645 76673 120912 90031 33197 118534 56681 68049 82794 90332 59200 90680 82257 64241 48033 91756 56209 78715 53741 75145 55002 58565 76484 72880 84290 41631 54965 113129 52887 98665 45470 41620 41923 70616 47492 72429 91101 41192 29727 53790 73697 54947 45216 97667 44288 127197 122780 180420 68519 45045 66754 180890 55498 110332 108093 135989 92929 127311 95199 56072 122532 144127 171783 98903 34247 184081 122119 49063 152887 3-Methylhistidine 4652 2821 2699 2174 3220 640 578 1448 4013 4359 1112 2078 1240 5004 761 1916 2358 3007 1577 7004 1987 1472 927 5197 1680 1471 1281 942 1079 1285 941 2009 1897 1971 1700 2611 2000 1711 1113 539 2258 4042 1720 2678 2563 2176 3285 485 3332 20844 2490 3550 2553 1746 999 2240 1603 1233 3716 544 8285 1410 3986 986 325 2205 1708 2824 2110 4267 1351 2166 2472 8904 769 1128 915 2960 2651 17592 2021 2252 3276 4744 9447 1671 3470 1666 920 2536 1659 3-Hydroxypyridine 1108 57186 8214 12463 632 17888 495 1959 5986 22535 10853 31475 7258 4801 3595 5358 5027 441 5493 1706 3508 4689 31891 16513 869 38230 15726 3882 881 8561 5929 56068 1696 4243 21940 1561 30678 12682 1447 18704 1537 25404 1741 11577 9951 15091 1265 602 3493 12713 38277 3570 10218 16180 862 83689 1386 901 1039 17616 20884 25580 509 9105 1723 14456 1087 10040 1354 106038 49849 14118 22001 10089 7561 59221 19621 21240 3890 21266 10070 113463 11921 48091 134867 1305 20352 1062 7381 1105 2,2',2''-Nitrilotriethanol 43581 20989 31200 183242 130860 496 350 32166 57460 162756 1337 1087 640 30122 125110 32888 88207 57005 27194 47236 23942 99601 1251 69868 89311 485386 40958 466 1276 103130 35673 50918 854 44565 44324 14382 53269 13967 114510 43650 98428 1311 22755 22089 81864 18384 673 6327 91708 13551 698 203104 468 37453 85637 79248 1293 10595 3768 14201 30524 75157 560 654 18398 61599 87768 178957 1758 20284 46691 17617 70248 46945 78601 206 59622 29106 25814 27702 561 224295 374 10412 441 51993 58348 2-Hydroxychalcone 1893 1442 1080 1329 1562 1663 2958 2503 3098 1175 5644 5823 1,7-Dimethylxanthine 298764 250486 153298 1989 46897 333326 311325 100975 25933 663090 113516 46098 28858 114552 28571 108161 24856 61042 380547 375421 61378 236462 28677 78449 22181 431725 39441 251766 139471 110141 21266 32406 342305 142614 157213 71178 171756 102986 14066 89551 108340 5372 110048 129534 55956 20484 192557 322107 11076 10677 66850 34089 159256 74627 16101 391517 132367 40971 146657 318504 4459 93443 87915 69072 29153 169611 449825 167760 176081 129368 272852 27122 240856 58508 66421 197134 25848 91083 9135 140856 354697 732 152373 83935 75393 36400 49703 30359 1,4-Cyclohexanedione 5528 1118 820 415 1189 951 157 1908 1882 704 9475 5627 417 1155 1241 4671 472 5615 442 1206 4548 495 6366 4989 8806 794 1077 5107 19948 6765 1295 518 602 3854 5534 73 519 1040 1404 4444 565 6740 1328 10540 452 160 680 8779 428 5312 1699 1554 733 5572 1347 1818 689 1375 6203 2405 1431 413 4977 1028 5887 1942 461 5443 397 2805 1026 5971 7579 878 3820 876 3439 664 19043 2601 5067 722 2264 291 481 7754 5230 6327 4819 765 493 1-Methylnicotinamide 14779 4183 2193 1435 30689 435 278 149002 11829 7590 384 442 340 4409 1458 543 11064 3750 390 9769 677 4238 190 645 1049 1456 2542 256 328 288 603 5910 821 346 20582 4230 845 7331 4453 7461 1264 4294 2415 797 5594 5359 4365 318 4411 8787 5818 231 422 294 8958 5092 6665 35135 5869 1524 1526 3418 263 213 6443 1041 5107 81345 281 5080 3751 3624 8444 364 2687 7113 304 4546 6255 2202 15172 1600 40302 417 1177 745 545 1192 3564 1-methyladenosine 54780 71496 58900 79392 81190 129148 49418 63423 53391 92026 42142 52560 94549 61404 46029 40504 29340 52117 38438 62686 60385 67843 55941 45139 84147 63725 28541 50162 44141 29738 45528 79678 40537 54422 50239 52244 44904 65107 38333 62031 34685 57127 40175 47503 67332 48368 46650 23682 35846 86882 61129 46387 42252 26848 32239 60060 161 53813 79456 26430 41513 38714 49447 47189 32461 51384 43728 67726 51317 83677 61234 46988 35708 94477 49113 98794 70489 85143 46734 72781 59074 44573 74143 73407 36658 42079 61297 77417 67184 35075 1-Hexadecanoyl-sn-glycero-3-phosphocholine 4661 3931 4939 3594 56077 6611 3934 11278 8378 4903 11313 5825 6633 37794 5570 7733 14625 10165 24002 16511 8988 5814 6687 14117 14479 8064 4189 14970 8150 5448 36474 7024 6773 5201 9748 4259 5258 3591 3726 7619 6934 4169 9736 3198 12199 5888 19769 4934 8485 5900 2482 5312 3557 3980 5511 8187 4744 3300 22983 2132 34280 11413 5986 7654 7469 12121 8647 7715 19015 10502 27821 10941 4152 6252 8123 9284 7877 24953 8123 8529 5943 5123 7595 8191 140963 5323 4635 15461 11464 5937 15711 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention_times quantified m/z PubChem ID KEGG ID InChI Key Species 1_15N2-L-Arginine iSTD 9.44 177.113 [M+H]+ 1_CUDA iSTD 1.18 341.2816 [M+H]+ 1_D3-AC(2:0) iSTD 7.12 207.1427 [M+H]+ 1_D3-Creatine iSTD 8.01 135.0959 [M+H]+ 1_D3-Creatinine iSTD 4.78 117.0856 [M+H]+ 1_D3-DL-Alanine iSTD 8.04 93.0744 [M+H]+ 1_D3-DL-Aspartic acid iSTD 9.17 137.0635 [M+H]+ 1_D3-DL-Glutamic acid iSTD 8.71 151.08 [M+H]+ 1_D3-Histamine,N-methyl- iSTD 7.29 129.1221 [M+H]+ 1_D3-L-Carnitine iSTD 7.61 165.1313 [M+H]+ 1_D5-L-Glutamine iSTD 8.54 152.1081 [M+H]+ 1_D9-Betaine iSTD 7.16 127.1432 [M+H]+ 1_D9-Butyrobetaine iSTD 7.52 155.1742 [M+H]+ 1_D9-Caffeine iSTD 1.25 204.1441 [M+H]+ 1_D9-Choline iSTD 5.11 113.1641 [M+H]+ 1_D9-Crotonobetaine iSTD 7.77 153.1584 [M+H]+ 1_D9-TMAO iSTD 5.47 85.1332 [M+H]+ 1_Val-Tyr-Val iSTD 6.84 380.2178 [M+H]+ Trimethyllysine 9.19 189.1598 MXNRLFUSFKVQSK-QMMMGPOBSA-O [M+H]+ Trimethylamine N-oxide 5.51 76.0764 UYPYRKYUKCHHIB-UHFFFAOYSA-N [M+H]+ Trigonelline 7.37 138.0549 WWNNZCOKKKDOPX-UHFFFAOYSA-N [M+H]+ Trehalose 8.39 365.1057 HDTRYLNUVZCQOY-LIZSDCNHSA-N [M+H]+ Threonine 8.2 120.0603 AYFVYJQAPQTCCC-HRFVKAFMSA-N [M+H]+ Serine 8.6 106.0503 MTCFGRXMJLQNBG-REOHCLBHSA-N [M+H]+ Pyroglutamic acid 8.71 130.0501 ODHCTXKNWHHXJC-VKHMYHEASA-N [M+H]+ Putrescine 9.18 89.1073 KIDHWZJUCRJVML-UHFFFAOYSA-N [M+H]+ Proline 7.6 116.0709 ONIBWKKTOPOVIA-BYPYZUCNSA-N [M+H]+ Pro-Leu 7.24 229.1546 ZKQOUHVVXABNDG-UHFFFAOYSA-N [M+H]+ Piperine 1.05 286.1479 MXXWOMGUGJBKIW-YPCIICBESA-N [M+H]+ Pipecolinic acid 9.51 130.0864 HXEACLLIILLPRG-UHFFFAOYSA-N [M+H]+ Phenylalanine 6.8 166.0862 COLNVLDHVKWLRT-UHFFFAOYSA-N [M+H]+ Pantothenic acid 3.7 242.1002 GHOKWGTUZJEAQD-ZETCQYMHSA-N [M+H]+_[M+Na]+ Ornithine 9.56 133.0971 AHLPHDHHMVZTML-BYPYZUCNSA-N [M+H]+ Nordiazepam 1.18 271.0632 AKPLHCDWDRPJGD-UHFFFAOYSA-N [M+H]+ N-Tetracosenoyl-4-sphingenyl-1-O-phosphorylcholine 4.82 813.683 UYDFMJRVHYJLQZ-KVICREPESA-N [M+H]+ N-Methylglutamic acid 8.33 162.0773 XLBVNMSMFQMKEY-UHFFFAOYSA-N [M+H]+ N-Acetylhistidine 8.06 220.0694 KBOJOGQFRVVWBH-ZETCQYMHSA-N [M+H]+_[M+Na]+ N-acetyl putrescine 6.83 131.1155 KLZGKIDSEJWEDW-UHFFFAOYSA-N [M+H]+ Minocycline 4.27 458.1923 DYKFCLLONBREIL-KVUCHLLUSA-N [M+H]+ Methioninesulfoxide 8.49 166.0535 QEFRNWWLZKMPFJ-YGVKFDHGSA-N [M+H]+_[M+Na]+ Meprobamate 1.22 219.1306 NPPQSCRMBWNHMW-UHFFFAOYSA-N [M+H]+ Lysine 9.51 147.1129 KDXKERNSBIXSRK-YFKPBYRVSA-N [M+NH4]+ Lys-Val 9.21 246.1813 YQAIUOWPSUOINN-UHFFFAOYSA-N [M+H]+ Lys-Ile 8.97 260.197 FMIIKPHLJKUXGE-UHFFFAOYSA-N [M+H]+ Lys-Arg-Lys 1.45 216.1586 SJNZALDHDUYDBU-UHFFFAOYSA-N [M+H]+ Lidocaine 1.79 235.1874 NNJVILVZKWQKPM-UHFFFAOYSA-N [M+H]+ L-Pyroglutamic acid 8.53 130.0503 ODHCTXKNWHHXJC-VKHMYHEASA-N [M+H]+ L-beta-Homolysine 9.26 161.1284 SDBUQLGECIYUDT-SFHVURJKSA-N [M+H]+ L-beta-Homoleucine 6.6 146.1174 MLYMSIKVLAPCAK-LURJTMIESA-N [M+H]+ Kaempferol 1.35 287.0532 IYRMWMYZSQPJKC-UHFFFAOYSA-N [M+H]+ Isoproturon-desmethyl 6.22 179.1179 ABBKOIZWGCVCKE-UHFFFAOYSA-N [M+H]+ Isoleucine 7.12 132.1019 AGPKZVBTJJNPAG-WHFBIAKZSA-N [M+H]+ Indole-3-carboxaldehyde 1.13 146.0601 OLNJUISKUQQNIM-UHFFFAOYSA-N [M+H]+ Indole-3-acetamide 1.28 175.0895 ZOAMBXDOGPRZLP-UHFFFAOYSA-N [M+H]+ Histidine 9.34 156.0767 HNDVDQJCIGZPNO-YFKPBYRVSA-N [M+H]+ Histamine 7.29 112.095 NTYJJOPFIAHURM-UHFFFAOYSA-N [M+H]+ Hexylamine 3.04 102.1279 BMVXCPBXGZKUPN-UHFFFAOYSA-N [M+H]+ Glutamine 8.53 147.0771 ZDXPYRJPNDTMRX-VKHMYHEASA-N [M+NH4]+ Glutamic acid 8.72 148.0638 WHUUTDBJXJRKMK-VKHMYHEASA-N [M+H]+ Glu-Gln 9.55 276.1192 MGHKSHCBDXNTHX-UHFFFAOYSA-N [M+H]+ gamma-Glutamylleucine 7.95 261.1433 MYFMARDICOWMQP-YUMQZZPRSA-N [M+H]+ Gabapentin 1.21 172.1328 UGJMXCAKCUNAIE-UHFFFAOYSA-N [M+H]+ Ethanolamine 7.22 62.0609 HZAXFHJVJLSVMW-UHFFFAOYSA-N [M+H]+ Erucamide 1.03 338.343 UAUDZVJPLUQNMU-KTKRTIGZSA-N [M+H]+ Ecgonine 7.54 186.1123 PHMBVCPLDPDESM-FKSUSPILSA-N [M+H]+ Dihydrocapsaicin 1.01 308.2344 XJQPQKLURWNAAH-UHFFFAOYSA-N [M+H]+ Diethanolamine 6.04 106.0865 ZBCBWPMODOFKDW-UHFFFAOYSA-N [M+H]+ Diazepam 1.06 285.0787 AAOVKJBEBIDNHE-UHFFFAOYSA-N [M+H]+ Cytosine 6.87 112.0507 OPTASPLRGRRNAP-UHFFFAOYSA-N [M+H]+ Cytidine 6.87 244.093 UHDGCWIWMRVCDJ-XVFCMESISA-N [M+H]+ Cystine 9.89 241.0312 LEVWYRKDKASIDU-IMJSIDKUSA-N [M+H]+ Cyclohexanamine 4.95 100.1121 PAFZNILMFXTMIY-UHFFFAOYSA-N [M+H]+ Crotetamide 1.640 227.1757 LSAMUAYPDHUBQD-RMKNXTFCSA-N [M+H]+_[M+Na]+ Creatinine 4.76 114.0669 DDRJAANPRJIHGJ-UHFFFAOYSA-N [M+H]+_[M+Na]+ Creatine 8.01 132.0774 CVSVTCORWBXHQV-UHFFFAOYSA-N [M+H]+_[M+Na]+ Cotinine 1.47 177.1048 UIKROCXWUNQSPJ-VIFPVBQESA-N [M+H]+ CocamidopropylBetaine 4.63 343.2956 MRUAUOIMASANKQ-UHFFFAOYSA-N [M+H]+ Citrulline 8.75 176.1046 RHGKLRLOHDJJDR-BYPYZUCNSA-N [M+H]+ Choline 5.13 104.1077 OEYIOHPDSNJKLS-UHFFFAOYSA-N [M+H]+ Chlordiazepoxide 1.27 300.0776 BUCORZSTKDOEKQ-UHFFFAOYSA-N [M+H]+ Carnosine 9.54 227.1138 CQOVPNPJLQNMDC-ZETCQYMHSA-N [M+H]+ Carnitine 7.61 162.1124 PHIQHXFUZVPYII-ZCFIWIBFSA-N [M+H]+ Carbamazepine 1.19 237.107 FFGPTBGBLSHEPO-UHFFFAOYSA-N [M+H]+_[M+Na]+ Caffeine 1.25 195.0894 RYYVLZVUVIJVGH-UHFFFAOYSA-N [M+H]+ Butylisopropylamine 2.6 116.1436 OKRJGUKZYSEUOY-UHFFFAOYSA-N [M+H]+ Biotin 2.88 245.0934 YBJHBAHKTGYVGT-ZKWXMUAHSA-N [M+H]+ Betaine 7.15 118.0866 KWIUHFFTVRNATP-UHFFFAOYSA-N [M+H]+ beta-Alanine 8.03 90.0556 UCMIRNVEIXFBKS-UHFFFAOYSA-N [M+H]+ Aspartic acid 9.17 134.0443 CKLJMWTZIZZHCS-REOHCLBHSA-N [M+H]+ Asparagine 8.71 133.0682 DCXYFEDJOCDNAF-REOHCLBHSA-N [M+H]+ Arginine 9.42 175.1192 ODKSFYDXXFIFQN-BYPYZUCNSA-N [M+H]+ Arachidonyldopamine 1.06 440.3291 MVVPIAAVGAWJNQ-DOFZRALJSA-N [M+H]+ Anserine 9.49 241.1288 MYYIAHXIVFADCU-QMMMGPOBSA-N [M+H]+ Androstenedione 1.01 287.2058 AEMFNILZOJDQLW-QAGGRKNESA-N [M+H]+ Aminolevulinic acid 3.05 132.0649 ZGXJTSGNIOSYLO-UHFFFAOYSA-N [M+H]+ alpha-Methyl-DL-histidine 9.16 170.0922 YWVHQKZLHBDZLG-UHFFFAOYSA-N [M+H]+ Allopurinol 4.910 137.0457 OFCNXPDARWKPPY-UHFFFAOYSA-N_No record [M+H]+_[M+Na]+ Adenine 4.56 136.0619 GFFGJBXGBJISGV-UHFFFAOYSA-N [M+H]+ Acetylcarnitine 7.12 204.1235 RDHQFKQIGNGIED-MRVPVSSYSA-O [M+H]+ Acetominophen 1.34 152.0689 RZVAJINKPMORJF-UHFFFAOYSA-N [M+H]+ 6-Hydroxyflavone 1.28 239.079 GPZYYYGYCRFPBU-UHFFFAOYSA-N [M+H]+ 5'-Methylthioadenosine 2.01 298.0973 WUUGFSXJNOTRMR-IOSLPCCCSA-N [M+H]+ 5,2',3'-Trimethoxyflavanone 8.52 315.1276 HLDKSMAKRMIKKX-UHFFFAOYSA-N [M+H]+ 5-Methoxy-3-indoleacetic acid 1.27 206.0808 COCNDHOPIHDTHK-UHFFFAOYSA-N [M+H]+ 4-Methyl-5-thiazoleethanol? 1.24 144.0466 BKAWJIRCKVUVED-UHFFFAOYSA-N [M+H]+ 4-Guanidinobutyric acid 7.55 168.0741 TUHVEAJXIMEOSA-UHFFFAOYSA-N [M+H]+_[M+Na]+ 4-Acetamidobutyric acid 2.32 146.0812 UZTFMUBKZQVKLK-UHFFFAOYSA-N [M+H]+ 3-Methylhistidine 9.5 170.0921 JDHILDINMRGULE-LURJTMIESA-N [M+H]+ 3-Hydroxypyridine 2.54 96.0448 GRFNBEZIAWKNCO-UHFFFAOYSA-N [M+H]+ 2,2',2''-Nitrilotriethanol 6.57 150.1124 GSEJCLTVZPLZKY-UHFFFAOYSA-N [M+H]+ 2-Hydroxychalcone 1.01 225.0915 UDOOPSJCRMKSGL-ZHACJKMWSA-N [M+H]+ 1,7-Dimethylxanthine 1.5 181.0721 QUNWUDVFRNGTCO-UHFFFAOYSA-N [M+H]+ 1,4-Cyclohexanedione 1.06 113.06 DCZFGQYXRKMVFG-UHFFFAOYSA-N [M+H]+ 1-Methylnicotinamide 6.17 137.0711 LDHMAVIPBRSVRG-UHFFFAOYSA-O [M+H]+ 1-methyladenosine 7.33 282.1198 GFYLSDSUCHVORB-IOSLPCCCSA-N [M+H]+ 1-Hexadecanoyl-sn-glycero-3-phosphocholine 5.31 496.3397 ASWBNKHCZGQVJV-UHFFFAOYSA-N [M+H]+ METABOLITES_END #END