#METABOLOMICS WORKBENCH kpaglia_20210610_094957_mwtab.txt DATATRACK_ID:2681 STUDY_ID:ST001844 ANALYSIS_ID:AN002987 PROJECT_ID:000000 VERSION 1 CREATED_ON June 22, 2021, 8:48 am #PROJECT PR:PROJECT_SUMMARY Nonalcoholic fatty liver disease (NAFLD) is a spectrum of liver pathology PR:PROJECT_SUMMARY ranging from simple steatosis to nonalcoholic steatohepatitis (NASH); the latter PR:PROJECT_SUMMARY is characterized by inflammation and fibrosis. Risk factors for NALFD include PR:PROJECT_SUMMARY obesity, diabetes, hyperlipidemia, and hypertension—all of which are features PR:PROJECT_SUMMARY of metabolic syndrome. NAFLD is a very heterogeneous disease, as it presents in PR:PROJECT_SUMMARY different patterns in males and females and in patients from different PR:PROJECT_SUMMARY ethnicities, with unclear predictors for development and severity of disease. PR:PROJECT_SUMMARY Previous studies have shown that NAFLD is 1.4 times more frequent in Hispanics PR:PROJECT_SUMMARY than in Caucasians. One of the major challenges in NAFLD is the lack of PR:PROJECT_SUMMARY accurate, noninvasive biomarkers for the detection of the most aggressive PR:PROJECT_SUMMARY presentation, NASH. The gold standard for the diagnosis is liver biopsy, which PR:PROJECT_SUMMARY is an invasive procedure associated with possible complications. Noninvasive PR:PROJECT_SUMMARY diagnosis of NASH is a major unmet medical need and there are no PR:PROJECT_SUMMARY ethnicity-specific biomarkers that can diagnose this condition and predict its PR:PROJECT_SUMMARY progression. Therefore, the main gap in knowledge that this proposal and line of PR:PROJECT_SUMMARY research will address is the characterizing the different plasma and liver PR:PROJECT_SUMMARY metabolomics profile of patients with fatty liver from two ethnicities (Latinos PR:PROJECT_SUMMARY vs. Caucasians) and of both sexes. The overall hypothesis of the present study PR:PROJECT_SUMMARY is that the higher incidence of nonalcoholic fatty liver (NAFL) in Latino PR:PROJECT_SUMMARY patients is reflected in a different plasma and liver metabolomics profile PR:PROJECT_SUMMARY compared to Caucasian patients with further sex-related differences. PR:PROJECT_SUMMARY Characterization of metabolite networks can aid in identifying the mechanistic PR:PROJECT_SUMMARY underpinnings of sex and ethnic driven differences in NAFL which could help PR:PROJECT_SUMMARY diagnose and establish a prognosis of this condition, especially in the critical PR:PROJECT_SUMMARY transition from NAFL to the more aggressive nonalcoholic steatohepatitis PR:PROJECT_SUMMARY (NASH).To address this hypothesis, plasma metabolomics profile of samples from PR:PROJECT_SUMMARY male and female Latino and Caucasian bariatric surgery patients with NAFL and PR:PROJECT_SUMMARY from healthy subjects will be compared. Metabolomics findings will be related PR:PROJECT_SUMMARY with liver pathology and liver transcriptome profiles from intraoperatively PR:PROJECT_SUMMARY obtained liver biopsies using correlation, network, and pathway analysis. PR:INSTITUTE University of California, Davis PR:DEPARTMENT Department of Internal Medicine, Division of Gastroenterology and Hepatology PR:LABORATORY Medici Lab PR:FIRST_NAME Valentina PR:ADDRESS 4150 V Street - PSSB Suite 3500 - 95817 Sacramento CA PR:EMAIL vmedici@ucdavis.edu PR:PHONE (916) 734 3751 PR:FUNDING_SOURCE The National Institutes of Health (NIH)-West Coast Metabolomic Center WCMC) PR:FUNDING_SOURCE grant number DK104770 PR:PROJECT_TITLE Identification of unique metabolite networks between Latino and Caucasian PR:PROJECT_TITLE patients with nonalcoholic fatty liver disease (NAFLD) PR:LAST_NAME Medici #STUDY ST:STUDY_TITLE Identification of unique metabolite networks between Latino and Caucasian ST:STUDY_TITLE patients with nonalcoholic fatty liver disease (NAFLD) (part IV) ST:STUDY_SUMMARY Nonalcoholic fatty liver disease (NAFLD) is a spectrum of liver pathology ST:STUDY_SUMMARY ranging from simple steatosis to nonalcoholic steatohepatitis (NASH); the latter ST:STUDY_SUMMARY is characterized by inflammation and fibrosis. Risk factors for NALFD include ST:STUDY_SUMMARY obesity, diabetes, hyperlipidemia, and hypertension—all of which are features ST:STUDY_SUMMARY of metabolic syndrome. NAFLD is a very heterogeneous disease, as it presents in ST:STUDY_SUMMARY different patterns in males and females and in patients from different ST:STUDY_SUMMARY ethnicities, with unclear predictors for development and severity of disease. ST:STUDY_SUMMARY Previous studies have shown that NAFLD is 1.4 times more frequent in Hispanics ST:STUDY_SUMMARY than in Caucasians. One of the major challenges in NAFLD is the lack of ST:STUDY_SUMMARY accurate, noninvasive biomarkers for the detection of the most aggressive ST:STUDY_SUMMARY presentation, NASH. The gold standard for the diagnosis is liver biopsy, which ST:STUDY_SUMMARY is an invasive procedure associated with possible complications. Noninvasive ST:STUDY_SUMMARY diagnosis of NASH is a major unmet medical need and there are no ST:STUDY_SUMMARY ethnicity-specific biomarkers that can diagnose this condition and predict its ST:STUDY_SUMMARY progression. Therefore, the main gap in knowledge that this proposal and line of ST:STUDY_SUMMARY research will address is the characterizing the different plasma and liver ST:STUDY_SUMMARY metabolomics profile of patients with fatty liver from two ethnicities (Latinos ST:STUDY_SUMMARY vs. Caucasians) and of both sexes. The overall hypothesis of the present study ST:STUDY_SUMMARY is that the higher incidence of nonalcoholic fatty liver (NAFL) in Latino ST:STUDY_SUMMARY patients is reflected in a different plasma and liver metabolomics profile ST:STUDY_SUMMARY compared to Caucasian patients with further sex-related differences. ST:STUDY_SUMMARY Characterization of metabolite networks can aid in identifying the mechanistic ST:STUDY_SUMMARY underpinnings of sex and ethnic driven differences in NAFL which could help ST:STUDY_SUMMARY diagnose and establish a prognosis of this condition, especially in the critical ST:STUDY_SUMMARY transition from NAFL to the more aggressive nonalcoholic steatohepatitis ST:STUDY_SUMMARY (NASH).To address this hypothesis, plasma metabolomics profile of samples from ST:STUDY_SUMMARY male and female Latino and Caucasian bariatric surgery patients with NAFL and ST:STUDY_SUMMARY from healthy subjects will be compared. Metabolomics findings will be related ST:STUDY_SUMMARY with liver pathology and liver transcriptome profiles from intraoperatively ST:STUDY_SUMMARY obtained liver biopsies using correlation, network, and pathway analysis. ST:INSTITUTE University of California, Davis ST:DEPARTMENT Department of Internal Medicine, Division of Gastroenterology and Hepatology ST:LABORATORY Medici Lab ST:LAST_NAME Medici ST:FIRST_NAME Valentina ST:ADDRESS 4150 V Street - PSSB Suite 3500 - 95817 Sacramento CA ST:EMAIL vmedici@ucdavis.edu ST:PHONE (916) 734 3751 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:AGE_OR_AGE_RANGE 23-73 SU:GENDER Male and female SU:HUMAN_RACE Hispanic and Caucasian #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 NAFLD Medici_B-0193_051_posHILIC__004 organ:Liver RAW_FILE_NAME=Medici_B-0193_051_posHILIC__004.wiff SUBJECT_SAMPLE_FACTORS NAFLD Medici_B-0262_052_posHILIC__020 organ:Liver RAW_FILE_NAME=Medici_B-0254_048_posHILIC__021.wiff SUBJECT_SAMPLE_FACTORS NAFLD Medici_B-0269_057_posHILIC__007 organ:Liver RAW_FILE_NAME=Medici_B-0262_052_posHILIC__020.wiff SUBJECT_SAMPLE_FACTORS NAFLD Medici_B-0945_053_posHILIC__019 organ:Liver RAW_FILE_NAME=Medici_B-0269_057_posHILIC__007.wiff SUBJECT_SAMPLE_FACTORS NAFLD Medici_B-1148_055_posHILIC__006 organ:Liver RAW_FILE_NAME=Medici_B-0286_044_posHILIC__017.wiff SUBJECT_SAMPLE_FACTORS NAFLD Medici_B-1156_059_posHILIC__010 organ:Liver RAW_FILE_NAME=Medici_B-0945_053_posHILIC__019.wiff SUBJECT_SAMPLE_FACTORS NAFLD Medici_B-1184_054_posHILIC__003 organ:Liver RAW_FILE_NAME=Medici_B-1148_055_posHILIC__006.wiff SUBJECT_SAMPLE_FACTORS NAFLD Medici_B-1371_056_posHILIC__014 organ:Liver RAW_FILE_NAME=Medici_B-1156_059_posHILIC__010.wiff SUBJECT_SAMPLE_FACTORS NAFLD Medici_B-1405_058_posHILIC__016 organ:Liver RAW_FILE_NAME=Medici_B-1184_054_posHILIC__003.wiff SUBJECT_SAMPLE_FACTORS NAFLD Medici_B-1432_060_posHILIC__011 organ:Liver RAW_FILE_NAME=Medici_B-1297_041_posHILIC__023.wiff SUBJECT_SAMPLE_FACTORS NAFLD Medici_B-0254_048_posHILIC__021 organ:Liver RAW_FILE_NAME=Medici_B-1342_050_posHILIC__008.wiff SUBJECT_SAMPLE_FACTORS NAFLD Medici_B-0286_044_posHILIC__017 organ:Liver RAW_FILE_NAME=Medici_B-1371_056_posHILIC__014.wiff SUBJECT_SAMPLE_FACTORS NAFLD Medici_B-1297_041_posHILIC__023 organ:Liver RAW_FILE_NAME=Medici_B-1405_058_posHILIC__016.wiff SUBJECT_SAMPLE_FACTORS NAFLD Medici_B-1342_050_posHILIC__008 organ:Liver RAW_FILE_NAME=Medici_B-1432_060_posHILIC__011.wiff SUBJECT_SAMPLE_FACTORS NAFLD Medici_B-1441_049_posHILIC__015 organ:Liver RAW_FILE_NAME=Medici_B-1441_049_posHILIC__015.wiff SUBJECT_SAMPLE_FACTORS NAFLD Medici_B-1501_045_posHILIC__018 organ:Liver RAW_FILE_NAME=Medici_B-1501_045_posHILIC__018.wiff SUBJECT_SAMPLE_FACTORS NAFLD Medici_B-1513_047_posHILIC__022 organ:Liver RAW_FILE_NAME=Medici_B-1513_047_posHILIC__022.wiff SUBJECT_SAMPLE_FACTORS NAFLD Medici_BSU-0146_042_posHILIC__009 organ:Liver RAW_FILE_NAME=Medici_BSU-0146_042_posHILIC__009.wiff SUBJECT_SAMPLE_FACTORS NAFLD Medici_BSU-0187_046_posHILIC__002 organ:Liver RAW_FILE_NAME=Medici_BSU-0187_046_posHILIC__002.wiff SUBJECT_SAMPLE_FACTORS NAFLD Medici_BSU-0197_043_posHILIC__005 organ:Liver RAW_FILE_NAME=Medici_BSU-0197_043_posHILIC__005.wiff SUBJECT_SAMPLE_FACTORS NAFLD Medici_plasma_P-0320_009_posHILIC__065 organ:Plasma RAW_FILE_NAME=Medici_plasma_10_020_posHILIC__072.wiff SUBJECT_SAMPLE_FACTORS NAFLD Medici_plasma_P-0796_015_posHILIC__046 organ:Plasma RAW_FILE_NAME=Medici_plasma_110_023_posHILIC__050.wiff SUBJECT_SAMPLE_FACTORS NAFLD Medici_plasma_P-1010_010_posHILIC__043 organ:Plasma RAW_FILE_NAME=Medici_plasma_151_024_posHILIC__034.wiff SUBJECT_SAMPLE_FACTORS NAFLD Medici_plasma_P-2546_011_posHILIC__049 organ:Plasma RAW_FILE_NAME=Medici_plasma_175_025_posHILIC__069.wiff SUBJECT_SAMPLE_FACTORS NAFLD Medici_plasma_P-2546_011_posHILIC__049_reinject organ:Plasma RAW_FILE_NAME=Medici_plasma_197_026_posHILIC__041.wiff SUBJECT_SAMPLE_FACTORS NAFLD Medici_plasma_P-3008_013_posHILIC__042 organ:Plasma RAW_FILE_NAME=Medici_plasma_2_019_posHILIC__066.wiff SUBJECT_SAMPLE_FACTORS NAFLD Medici_plasma_P-3011_017_posHILIC__031 organ:Plasma RAW_FILE_NAME=Medici_plasma_204_027_posHILIC__070.wiff SUBJECT_SAMPLE_FACTORS NAFLD Medici_plasma_P-3043_012_posHILIC__054 organ:Plasma RAW_FILE_NAME=Medici_plasma_236_028_posHILIC__029.wiff SUBJECT_SAMPLE_FACTORS NAFLD Medici_plasma_P-3200_014_posHILIC__068 organ:Plasma RAW_FILE_NAME=Medici_plasma_26_021_posHILIC__058.wiff SUBJECT_SAMPLE_FACTORS NAFLD Medici_plasma_P-3227_016_posHILIC__030 organ:Plasma RAW_FILE_NAME=Medici_plasma_316_029_posHILIC__059.wiff SUBJECT_SAMPLE_FACTORS NAFLD Medici_plasma_P-3242_018_posHILIC__047 organ:Plasma RAW_FILE_NAME=Medici_plasma_343_030_posHILIC__037.wiff SUBJECT_SAMPLE_FACTORS NAFLD Medici_plasma_P-0185_002_posHILIC__056 organ:Plasma RAW_FILE_NAME=Medici_plasma_80_022_posHILIC__045.wiff SUBJECT_SAMPLE_FACTORS NAFLD Medici_plasma_P-0361_005_posHILIC__038 organ:Plasma RAW_FILE_NAME=Medici_plasma_HC105_037_posHILIC__061.wiff SUBJECT_SAMPLE_FACTORS NAFLD Medici_plasma_P-0432_003_posHILIC__062 organ:Plasma RAW_FILE_NAME=Medici_plasma_HC117_032_posHILIC__048.wiff SUBJECT_SAMPLE_FACTORS NAFLD Medici_plasma_P-0788_006_posHILIC__074 organ:Plasma RAW_FILE_NAME=Medici_plasma_HC121_036_posHILIC__055.wiff SUBJECT_SAMPLE_FACTORS NAFLD Medici_plasma_P-1006_004_posHILIC__057 organ:Plasma RAW_FILE_NAME=Medici_plasma_HC122_034_posHILIC__053.wiff SUBJECT_SAMPLE_FACTORS NAFLD Medici_plasma_P-3182_008_posHILIC__071 organ:Plasma RAW_FILE_NAME=Medici_plasma_HC126_033_posHILIC__033.wiff SUBJECT_SAMPLE_FACTORS NAFLD Medici_plasma_P-3194_001_posHILIC__036 organ:Plasma RAW_FILE_NAME=Medici_plasma_HC127_031_posHILIC__067.wiff SUBJECT_SAMPLE_FACTORS NAFLD Medici_plasma_P-3266_007_posHILIC__073 organ:Plasma RAW_FILE_NAME=Medici_plasma_HC128_040_posHILIC__035.wiff SUBJECT_SAMPLE_FACTORS Healthy Control Medici_plasma_10_020_posHILIC__072 organ:Plasma RAW_FILE_NAME=Medici_plasma_K10_039_posHILIC__032.wiff SUBJECT_SAMPLE_FACTORS Healthy Control Medici_plasma_110_023_posHILIC__050 organ:Plasma RAW_FILE_NAME=Medici_plasma_K9_038_posHILIC__060.wiff SUBJECT_SAMPLE_FACTORS Healthy Control Medici_plasma_151_024_posHILIC__034 organ:Plasma RAW_FILE_NAME=Medici_plasma_M2_035_posHILIC__044.wiff SUBJECT_SAMPLE_FACTORS Healthy Control Medici_plasma_175_025_posHILIC__069 organ:Plasma RAW_FILE_NAME=Medici_plasma_P-0185_002_posHILIC__056.wiff SUBJECT_SAMPLE_FACTORS Healthy Control Medici_plasma_197_026_posHILIC__041 organ:Plasma RAW_FILE_NAME=Medici_plasma_P-0320_009_posHILIC__065.wiff SUBJECT_SAMPLE_FACTORS Healthy Control Medici_plasma_2_019_posHILIC__066 organ:Plasma RAW_FILE_NAME=Medici_plasma_P-0361_005_posHILIC__038.wiff SUBJECT_SAMPLE_FACTORS Healthy Control Medici_plasma_204_027_posHILIC__070 organ:Plasma RAW_FILE_NAME=Medici_plasma_P-0432_003_posHILIC__062.wiff SUBJECT_SAMPLE_FACTORS Healthy Control Medici_plasma_236_028_posHILIC__029 organ:Plasma RAW_FILE_NAME=Medici_plasma_P-0788_006_posHILIC__074.wiff SUBJECT_SAMPLE_FACTORS Healthy Control Medici_plasma_26_021_posHILIC__058 organ:Plasma RAW_FILE_NAME=Medici_plasma_P-0796_015_posHILIC__046.wiff SUBJECT_SAMPLE_FACTORS Healthy Control Medici_plasma_316_029_posHILIC__059 organ:Plasma RAW_FILE_NAME=Medici_plasma_P-1006_004_posHILIC__057.wiff SUBJECT_SAMPLE_FACTORS Healthy Control Medici_plasma_343_030_posHILIC__037 organ:Plasma RAW_FILE_NAME=Medici_plasma_P-1010_010_posHILIC__043.wiff SUBJECT_SAMPLE_FACTORS Healthy Control Medici_plasma_80_022_posHILIC__045 organ:Plasma RAW_FILE_NAME=Medici_plasma_P-2546_011_posHILIC__049.wiff SUBJECT_SAMPLE_FACTORS Healthy Control Medici_plasma_HC127_031_posHILIC__067 organ:Plasma RAW_FILE_NAME=Medici_plasma_P-2546_011_posHILIC__049_reinject.wiff SUBJECT_SAMPLE_FACTORS Healthy Control Medici_plasma_HC128_040_posHILIC__035 organ:Plasma RAW_FILE_NAME=Medici_plasma_P-3008_013_posHILIC__042.wiff SUBJECT_SAMPLE_FACTORS Healthy Control Medici_plasma_HC105_037_posHILIC__061 organ:Plasma RAW_FILE_NAME=Medici_plasma_P-3011_017_posHILIC__031.wiff SUBJECT_SAMPLE_FACTORS Healthy Control Medici_plasma_HC117_032_posHILIC__048 organ:Plasma RAW_FILE_NAME=Medici_plasma_P-3043_012_posHILIC__054.wiff SUBJECT_SAMPLE_FACTORS Healthy Control Medici_plasma_HC121_036_posHILIC__055 organ:Plasma RAW_FILE_NAME=Medici_plasma_P-3182_008_posHILIC__071.wiff SUBJECT_SAMPLE_FACTORS Healthy Control Medici_plasma_HC122_034_posHILIC__053 organ:Plasma RAW_FILE_NAME=Medici_plasma_P-3194_001_posHILIC__036.wiff SUBJECT_SAMPLE_FACTORS Healthy Control Medici_plasma_HC126_033_posHILIC__033 organ:Plasma RAW_FILE_NAME=Medici_plasma_P-3200_014_posHILIC__068.wiff SUBJECT_SAMPLE_FACTORS Healthy Control Medici_plasma_K10_039_posHILIC__032 organ:Plasma RAW_FILE_NAME=Medici_plasma_P-3227_016_posHILIC__030.wiff SUBJECT_SAMPLE_FACTORS Healthy Control Medici_plasma_K9_038_posHILIC__060 organ:Plasma RAW_FILE_NAME=Medici_plasma_P-3242_018_posHILIC__047.wiff SUBJECT_SAMPLE_FACTORS Healthy Control Medici_plasma_M2_035_posHILIC__044 organ:Plasma RAW_FILE_NAME=Medici_plasma_P-3266_007_posHILIC__073.wiff #COLLECTION CO:COLLECTION_SUMMARY Blood was collected as a part of a routine/pre-operation check up, not more than CO:COLLECTION_SUMMARY 2 weeks prior to operation day (bariatric surgery) for the NAFLD group and among CO:COLLECTION_SUMMARY normal BMI healthy volunteers for the control group. All volunteers were fasted CO:COLLECTION_SUMMARY 10-12 hours before collection. Liver obtained during surgery (no preservatives, CO:COLLECTION_SUMMARY flash-frozen) CO:SAMPLE_TYPE Blood (serum) #TREATMENT TR:TREATMENT_SUMMARY Subjects were divided into two groups either: Healthy control or Nonalcoholic TR:TREATMENT_SUMMARY fatty liver disease (NAFLD) #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Sample preparation of blood plasma or serum samples for CSH, HILIC and GC SP:SAMPLEPREP_SUMMARY analysis Purpose: This SOP describes sample extraction and preparation of blood SP:SAMPLEPREP_SUMMARY plasma or serum for lipid profiling on the CSH, and HILIC platform by liquid SP:SAMPLEPREP_SUMMARY chromatography/ mass spectrometry (LC-MS) as well as primary metabolomics SP:SAMPLEPREP_SUMMARY platform on GC/MS. This method is to be used when there is low sample volume for SP:SAMPLEPREP_SUMMARY separate extractions, and when more than one platform is to be used in a SP:SAMPLEPREP_SUMMARY project. References: Matyash V, Liebisch G, Kurzchalia TV, Shevchenko A and SP:SAMPLEPREP_SUMMARY Schwudke D (2008) Lipid extraction by methyl-tert-butyl ether for SP:SAMPLEPREP_SUMMARY high-throughput lipidomics. J Lip Res 2008, 49: 1137-1146 Starting material: SP:SAMPLEPREP_SUMMARY Plasma/serum: 20 µL sample volume or aliquot Equipment: Centrifuge Eppendorf SP:SAMPLEPREP_SUMMARY 5415 D Calibrated pipettes 20-200µL and 100-1000µL Multi-Tube Vortexer (VWR SP:SAMPLEPREP_SUMMARY VX-2500) Orbital Mixing Chilling/Heating Plate (Torrey Pines Scientific SP:SAMPLEPREP_SUMMARY Instruments) Speed vacuum concentration system (Labconco Centrivap cold trap) SP:SAMPLEPREP_SUMMARY Chemicals: Product Manufacturer & Part Number Eppendorf tubes 1.5 mL, uncolored SP:SAMPLEPREP_SUMMARY Eppendorf 022363204 Eppendorf tubes 2 mL, uncolored Eppendorf 022363352 Crushed SP:SAMPLEPREP_SUMMARY ice UC Davis Water, LC/MS Grade Fisher Optima W6-4 MTBE, HPLC Grade Acros SP:SAMPLEPREP_SUMMARY Organics 389050010 Methanol, LC/MS Grade Fisher A456-4 Bioreclamation human SP:SAMPLEPREP_SUMMARY plasma (disodium EDTA) Bioreclamation HMPLEDTA Acetonitrile, HPLC Grade Fisher SP:SAMPLEPREP_SUMMARY Optima A955-4 Iso-Propanol, HPLC Grade Fisher A461-4 Sample Preparation: SP:SAMPLEPREP_SUMMARY Preparation of extraction solvent Combine 120 mL of chilled MeOH/QC mix with 400 SP:SAMPLEPREP_SUMMARY mL of chilled MTBE/Cholesterol Ester 22:1 in a clean 500 mL stock bottle. Mix SP:SAMPLEPREP_SUMMARY thoroughly by swirling or stir plate and store at -20°C until use. *See SOP SP:SAMPLEPREP_SUMMARY “QC mix for LC-MS lipid analysis” for preparation of MeOH/QC mix and SP:SAMPLEPREP_SUMMARY MTBE/Cholesterol Ester 22:1. Preparation of Clean Up solvent For 1 L of SP:SAMPLEPREP_SUMMARY extraction solvent, combine 375 mL of acetonitrile, 375 mL of isopropanol, and SP:SAMPLEPREP_SUMMARY 250 mL water in a 1 L bottle conditioned with the aforementioned chemicals. If a SP:SAMPLEPREP_SUMMARY different total volume of extraction solvent is needed, simply mix acetonitrile, SP:SAMPLEPREP_SUMMARY isopropanol, and water in volumes in proportion 3:3:2. Purge the extraction SP:SAMPLEPREP_SUMMARY solution mix for 5 min with nitrogen with small bubbles. Make sure that the SP:SAMPLEPREP_SUMMARY nitrogen line is flushed out of air before using it for degassing the extraction SP:SAMPLEPREP_SUMMARY solvent solution. Store at -20°C until use. Note: if solvent freezes, sonicate SP:SAMPLEPREP_SUMMARY until thawed and mix before use. Extraction Thaw raw samples/controls at room SP:SAMPLEPREP_SUMMARY temperature (or in the refrigerator at 4˚C) and either invert the tube or SP:SAMPLEPREP_SUMMARY vortex 10 sec at low speed to homogenize. Aliquot 20 μL of plasma sample into a SP:SAMPLEPREP_SUMMARY 1.5 mL Eppendorf tube. Keep all samples on ice. Add 975 µL ice-cold 3:10 (v/v) SP:SAMPLEPREP_SUMMARY MeOH/MTBE + QC mix/CE 22:1 extraction solvent mixture to each aliquot, keeping SP:SAMPLEPREP_SUMMARY the extraction solvent on ice during the procedure. Vortex samples for 10 SP:SAMPLEPREP_SUMMARY seconds, then shake for 5 minutes at 4°C on the orbital mixer. Add 188 µL room SP:SAMPLEPREP_SUMMARY temperature LC/MS grade water to each tube. Vortex tubes for 20 seconds and then SP:SAMPLEPREP_SUMMARY centrifuge for 2 min at 14,000 rcf. Transfer the upper organic phase to two SP:SAMPLEPREP_SUMMARY separate tubes (350 µL/each tube) for lipidomics analysis. Transfer 75 µL of SP:SAMPLEPREP_SUMMARY the remaining organic phase to a 2, 15, or 50 mL tube for pools, depending on SP:SAMPLEPREP_SUMMARY number of samples in the study. Transfer the bottom aqueous phase to two SP:SAMPLEPREP_SUMMARY separate tubes (110 µL/each tube) for HILIC/GC-TOF analysis. Dry down one tube SP:SAMPLEPREP_SUMMARY from each phase by centrivap, keeping the undried tubes as backups. Store all SP:SAMPLEPREP_SUMMARY tubes at -20˚C until ready for analysis. Clean up step for GC only (and SP:SAMPLEPREP_SUMMARY pooling) Resuspend the dried aliquot with 500 μL 3:3:2 (v/v/v) ACN:IPA:H2O SP:SAMPLEPREP_SUMMARY (degassed as given above) and vortex for about 10 sec. Centrifuge for 2 min at SP:SAMPLEPREP_SUMMARY 14000 rcf. Remove 450 uL supernatant to a clean 1.5 mL eppendorf tube. SP:SAMPLEPREP_SUMMARY Tranfering remainder to a 2, 15, 50 mL Tube, dependent on number of samples. SP:SAMPLEPREP_SUMMARY Aliquot out 1.9 mL uL of supernatant to new 2ml eppendorf tubes. Centrifuge for SP:SAMPLEPREP_SUMMARY 2 min at 14000 rcf Aliquot out 4x450 uL of supernatant into clean 1.5 mL SP:SAMPLEPREP_SUMMARY Eppendorf tubes. Evaporate to comeplete dryness in the Labconco Centruvap cold SP:SAMPLEPREP_SUMMARY trap concentrator. Submit to derivatization . Pooling (CSH platform only) SP:SAMPLEPREP_SUMMARY Transfer multiple 350 µL aliquots of pooled samples to 1.5 mL Eppendorf tubes, SP:SAMPLEPREP_SUMMARY one aliquot for every 10 samples in the study. If there is still pool remaining, SP:SAMPLEPREP_SUMMARY prepare additional aliquots for backup. Evaporate to complete dryness in the SP:SAMPLEPREP_SUMMARY Labconco Centrivap cold trap concentrator. Store all tubes at -20°C until ready SP:SAMPLEPREP_SUMMARY for analysis. Quality assurance For every 10 samples, extract a method blank (20 SP:SAMPLEPREP_SUMMARY µL of H2O) and a sample control (20 µL human Bioreclamation or analogous SP:SAMPLEPREP_SUMMARY species plasma) in addition to samples. For large studies (>100 samples), for SP:SAMPLEPREP_SUMMARY every 100 samples a NIST plasma extract should be prepared in the same manner as SP:SAMPLEPREP_SUMMARY positive controls. Disposal of waste Collect all chemicals in appropriate SP:SAMPLEPREP_SUMMARY bottles and follow the disposal rules. Collect residual plasma/serum samples in SP:SAMPLEPREP_SUMMARY specifically designed red ‘biohazard’ waste bags. Extraction of Mammalian SP:SAMPLEPREP_SUMMARY Tissue Samples: Liver 1. References: Fiehn O, Kind T (2006) Metabolite profiling SP:SAMPLEPREP_SUMMARY in blood plasma. In: Metabolomics: Methods and Protocols. Weckwerth W (ed.), SP:SAMPLEPREP_SUMMARY Humana Press, Totowa NJ (in press) 2.Starting material: Liver sample: weigh 4mg SP:SAMPLEPREP_SUMMARY per sample into 2mL Eppendorf tubes. 3. Equipment: Centrifuge (Eppendorf 5415 D) SP:SAMPLEPREP_SUMMARY Calibrated pipettes 1-200μl and 100-1000μl Eppendorf tubes 2mL, clear (Cat. SP:SAMPLEPREP_SUMMARY No. 022363204) Centrifuge tubes 50mL, polypropylene Eppendorff Tabletop SP:SAMPLEPREP_SUMMARY Centrifuge (Proteomics core Lab.) ThermoElectron Neslab RTE 740 cooling bath at SP:SAMPLEPREP_SUMMARY –20°C MiniVortexer (VWR) Orbital Mixing Chilling/Heating Plate (Torrey Pines SP:SAMPLEPREP_SUMMARY Scientific Instruments) Speed vacuum concentration system (Labconco Centrivap SP:SAMPLEPREP_SUMMARY cold trap) Turex mini homogenizer 4. Chemicals Acetonitrile, LCMS grade (JT SP:SAMPLEPREP_SUMMARY Baker; Cat. No.9829-02) Isopropanol, HPLC grade (JT Baker; Cat. No. 9095-02) SP:SAMPLEPREP_SUMMARY Methanol Acetone Crushed ice 18 MΩ pure water (Millipore) Nitrogen line with SP:SAMPLEPREP_SUMMARY pipette tip pH paper 5-10 (EMD Chem. Inc.) 5. Procedure Preparation of SP:SAMPLEPREP_SUMMARY extraction mix and material before experiment: Switch on bath to pre-cool at SP:SAMPLEPREP_SUMMARY –20°C (±2°C validity temperature range) Check pH of acetonitrile and SP:SAMPLEPREP_SUMMARY isopropanol (pH7) using wetted pH paper Make the extraction solution by mixing SP:SAMPLEPREP_SUMMARY acetonitrile, isopropanol and water in proportions 3 : 3 : 2 De-gas the SP:SAMPLEPREP_SUMMARY extraction solution for 5 min with nitrogen. Make sure that the nitrogen line SP:SAMPLEPREP_SUMMARY was flushed out of air before using it for degassing the extraction solvent SP:SAMPLEPREP_SUMMARY solution Sample Preparation Weigh 4mg tissue sample in to a 2mL Eppendorf tube. SP:SAMPLEPREP_SUMMARY Add 1mL extraction solvent to the tissue sample and homogenize for 45 seconds SP:SAMPLEPREP_SUMMARY ensuring that sample resembles a powder. In between samples, clean the SP:SAMPLEPREP_SUMMARY homogenizer in solutions of methanol, acetone, water, and the extraction solvent SP:SAMPLEPREP_SUMMARY in the order listed. Vortex samples for 10 seconds, then 5 minutes on 4°C SP:SAMPLEPREP_SUMMARY shaker. Centrifuge the samples for 2 minutes at 14,000 rcf. Aliquot 500µL SP:SAMPLEPREP_SUMMARY supernatant for analysis, and 500µL for a backup. Store backup aliquots in the SP:SAMPLEPREP_SUMMARY -20°C freezer. Evaporate one 500µl analysis aliquot in the Labconco Centrivap SP:SAMPLEPREP_SUMMARY cold trap concentrator to complete dryness (typically overnight). The dried SP:SAMPLEPREP_SUMMARY aliquot is then re-suspended with 500μl 50% acetonitrile (degassed as given) SP:SAMPLEPREP_SUMMARY Centrifuge for 2 minutes at 14,000 rcf using the centrifuge Eppendorf 5415. SP:SAMPLEPREP_SUMMARY Remove supernatant to a new Eppendorf tube. Evaporate the supernatant to dryness SP:SAMPLEPREP_SUMMARY in the the Labconco Centrivap cold trap concentrator. Submit to derivatization. SP:SAMPLEPREP_SUMMARY The residue should contain membrane lipids because these are supposedly not SP:SAMPLEPREP_SUMMARY soluble enough to be found in the 50% acetonitrile solution. Therefore, this SP:SAMPLEPREP_SUMMARY ‘membrane residue’ is now taken for membrane lipidomic fingerprinting using SP:SAMPLEPREP_SUMMARY the nanomate LTQ ion trap mass spectrometer. Likely, a good solvent to SP:SAMPLEPREP_SUMMARY redissolve the membrane lipids is e.g. 75% isopropanol (degassed as given SP:SAMPLEPREP_SUMMARY above). If the ‘analysis’ aliquot is to be used for semi lipophilic SP:SAMPLEPREP_SUMMARY compounds such as tyrosine pathway intermediates (incl. dopamine, serotonine SP:SAMPLEPREP_SUMMARY etc, i.e. polar aromatic compounds), then these are supposedly to be found SP:SAMPLEPREP_SUMMARY together with the ‘GCTOF’ aliquot. We can assume that this mixture is still SP:SAMPLEPREP_SUMMARY too complex for Agilent chipLCMS. Therefore, in order to develop and validate SP:SAMPLEPREP_SUMMARY target analysis for such aromatic compounds, we should use some sort of Solid SP:SAMPLEPREP_SUMMARY Phase purification. We re-suspend the dried ‘GCTOF’ aliquot in 300 l SP:SAMPLEPREP_SUMMARY water (degassed as before) to take out sugars, aliphatic amino acids, hydroxyl SP:SAMPLEPREP_SUMMARY acids and similar logP compounds. The residue should contain our target SP:SAMPLEPREP_SUMMARY aromatics .We could also try to adjust pH by using low concentration acetate or SP:SAMPLEPREP_SUMMARY phosphate buffer. The residue could then be taken up in 50% acetonitrile and SP:SAMPLEPREP_SUMMARY used for GCTOF and Agilent chipMS experiments. The other aliquot should be SP:SAMPLEPREP_SUMMARY checked how much of our target compounds would actually be found in the SP:SAMPLEPREP_SUMMARY ‘sugar’ fraction. 6. Problems To prevent contamination disposable material SP:SAMPLEPREP_SUMMARY is used. Control pH from extraction mix. 7. Quality assurance For each sequence SP:SAMPLEPREP_SUMMARY of sample extractions, perform one blank negative control extraction by applying SP:SAMPLEPREP_SUMMARY the total procedure (i.e. all materials and plastic ware) without biological SP:SAMPLEPREP_SUMMARY sample. 8. Disposal of waste Collect all chemicals in appropriate bottles and SP:SAMPLEPREP_SUMMARY follow the disposal rules. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Biogenic amines by LC TTOF HILIC CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Agilent 1290 Infinity CH:COLUMN_NAME Waters Acquity BEH Amide (150 x 2.1mm, 1.7um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex 6600 TripleTOF MS:INSTRUMENT_TYPE TTOF MS:MS_TYPE EI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS The LC/QTOFMS analyses are performed using an Agilent 1290 Infinity LC system MS:MS_COMMENTS (G4220A binary pump, G4226A autosampler, and G1316C Column Thermostat) coupled MS:MS_COMMENTS to a SCIEX Triple TOF mass spectrometer. Polar compounds are separated on an MS:MS_COMMENTS Acquity UPLC BEH Amide Column, 130Å, 1.7 µm, 2.1 mm X 150 mm maintained at MS:MS_COMMENTS 45°C at a flow-rate of 0.4 mL/min. Solvent pre-heating (Agilent G1316) was MS:MS_COMMENTS used. The mobile phases consist of: Water, 10 mM Ammonium Formate, 0.125% Formic MS:MS_COMMENTS Acid (A) and Acetonitrile: Water (95/5, v/v), 10 mM Ammonium Formate, 0.125% MS:MS_COMMENTS Formic Acid (B) The gradient is as follows: 0 min 100% (A); 0–2 min 100% (A); MS:MS_COMMENTS 2–7.7 min 30% (A); 7.7–9.5 min 60% (A); 9.5–10.3 min 70% (A); 10.3–12.8 MS:MS_COMMENTS min 0% (A); 12.8–16.8 min 0% (A. A sample volume of 1 µL for positive mode MS:MS_COMMENTS and 3 µL for negative mode is used for the injection. Sample temperature is MS:MS_COMMENTS maintained at 4°C in the autosampler. SCIEX Triple TOF 6600mass spectrometers MS:MS_COMMENTS are operated with electrospray ionization (ESI) performing full scan in the mass MS:MS_COMMENTS range m/z 50–1200. Number of cycles in MS1 is 1667 with cycle time of 500ms MS:MS_COMMENTS and accumulation time 475ms. Mass spectrometer parameters are as follows MS:MS_COMMENTS (positive mode) Gas Temp 300°C, gas pressures in psi units with : GS1 and GS2 MS:MS_COMMENTS 50 psi, CUR: 35. ISVF is 4500V and DP and CE are 10V and 100 V. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS normalized peak height MS_METABOLITE_DATA_START Samples Medici_B-0193_051_posHILIC__004 Medici_B-0262_052_posHILIC__020 Medici_B-0269_057_posHILIC__007 Medici_B-0945_053_posHILIC__019 Medici_B-1148_055_posHILIC__006 Medici_B-1156_059_posHILIC__010 Medici_B-1184_054_posHILIC__003 Medici_B-1371_056_posHILIC__014 Medici_B-1405_058_posHILIC__016 Medici_B-1432_060_posHILIC__011 Medici_B-0254_048_posHILIC__021 Medici_B-0286_044_posHILIC__017 Medici_B-1297_041_posHILIC__023 Medici_B-1342_050_posHILIC__008 Medici_B-1441_049_posHILIC__015 Medici_B-1501_045_posHILIC__018 Medici_B-1513_047_posHILIC__022 Medici_BSU-0146_042_posHILIC__009 Medici_BSU-0187_046_posHILIC__002 Medici_BSU-0197_043_posHILIC__005 Medici_plasma_P-0320_009_posHILIC__065 Medici_plasma_P-0796_015_posHILIC__046 Medici_plasma_P-1010_010_posHILIC__043 Medici_plasma_P-2546_011_posHILIC__049 Medici_plasma_P-2546_011_posHILIC__049_reinject Medici_plasma_P-3008_013_posHILIC__042 Medici_plasma_P-3011_017_posHILIC__031 Medici_plasma_P-3043_012_posHILIC__054 Medici_plasma_P-3200_014_posHILIC__068 Medici_plasma_P-3227_016_posHILIC__030 Medici_plasma_P-3242_018_posHILIC__047 Medici_plasma_P-0185_002_posHILIC__056 Medici_plasma_P-0361_005_posHILIC__038 Medici_plasma_P-0432_003_posHILIC__062 Medici_plasma_P-0788_006_posHILIC__074 Medici_plasma_P-1006_004_posHILIC__057 Medici_plasma_P-3182_008_posHILIC__071 Medici_plasma_P-3194_001_posHILIC__036 Medici_plasma_P-3266_007_posHILIC__073 Medici_plasma_10_020_posHILIC__072 Medici_plasma_110_023_posHILIC__050 Medici_plasma_151_024_posHILIC__034 Medici_plasma_175_025_posHILIC__069 Medici_plasma_197_026_posHILIC__041 Medici_plasma_2_019_posHILIC__066 Medici_plasma_204_027_posHILIC__070 Medici_plasma_236_028_posHILIC__029 Medici_plasma_26_021_posHILIC__058 Medici_plasma_316_029_posHILIC__059 Medici_plasma_343_030_posHILIC__037 Medici_plasma_80_022_posHILIC__045 Medici_plasma_HC127_031_posHILIC__067 Medici_plasma_HC128_040_posHILIC__035 Medici_plasma_HC105_037_posHILIC__061 Medici_plasma_HC117_032_posHILIC__048 Medici_plasma_HC121_036_posHILIC__055 Medici_plasma_HC122_034_posHILIC__053 Medici_plasma_HC126_033_posHILIC__033 Medici_plasma_K10_039_posHILIC__032 Medici_plasma_K9_038_posHILIC__060 Medici_plasma_M2_035_posHILIC__044 Factors organ:Liver organ:Liver organ:Liver organ:Liver organ:Liver organ:Liver organ:Liver organ:Liver organ:Liver organ:Liver organ:Liver organ:Liver organ:Liver organ:Liver organ:Liver organ:Liver organ:Liver organ:Liver organ:Liver organ:Liver organ:Plasma organ:Plasma organ:Plasma organ:Plasma organ:Plasma organ:Plasma organ:Plasma organ:Plasma organ:Plasma organ:Plasma organ:Plasma organ:Plasma organ:Plasma organ:Plasma organ:Plasma organ:Plasma organ:Plasma organ:Plasma organ:Plasma organ:Plasma organ:Plasma organ:Plasma organ:Plasma organ:Plasma organ:Plasma organ:Plasma organ:Plasma organ:Plasma organ:Plasma organ:Plasma organ:Plasma organ:Plasma organ:Plasma organ:Plasma organ:Plasma organ:Plasma organ:Plasma organ:Plasma organ:Plasma organ:Plasma organ:Plasma (-)-Ephedrine 27612 19030 77 81 170 146 80 101 109 13780 73 1474 184 103 10483 6790 88 58 215 363 152 34542 248 89 172 14306 137 77 258 203 314 118 150 115 176 210 143 143 319 207 70 145 95 166 126 166 194 137 101 143 161 87 344 639 174 82 88 112 375 451 92 (-)-Pseudoephedrine 25351 19418 398 445 380 490 244 369 291 15249 405 817 403 361 12215 4467 556 495 789 248 345 19467 485 439 444 11515 501 447 520 451 300 450 432 702 380 478 460 573 435 587 441 321 585 475 442 426 480 277 470 434 818 642 591 430 566 365 525 457 425 394 621 1-(1Z-Hexadecenyl)-glycero-3-phosphocholine 274 124 130 147 142 257 192 150 188 163 87 149 216 206 156 130 51 200 119 153 3966 5017 4041 1095 4226 2894 4342 4196 2380 4168 5101 4913 4569 3429 3021 2955 3628 3853 3042 5034 5033 4700 5850 2753 3638 8614 4341 6278 4801 3955 4259 5440 4303 5372 4143 5163 4457 5304 4826 4941 5168 1-(1Z-Octadecenyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-glycero-3-phosphocholine 6772 2526 2222 331 2960 269 3688 3331 2837 4731 2505 2573 3083 2640 5220 2072 66 2432 1717 2509 4105 5234 3017 662 3641 2648 4445 4232 2817 3356 4751 4101 3324 3424 2520 2559 3567 3783 3561 3205 3280 5604 4099 3518 3591 3508 2882 5564 4757 4433 3436 5789 2603 4133 4235 5994 3183 4495 5551 5277 4958 1-(1Z-Octadecenyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-glycero-3-phosphoethanolamine 1396 971 727 226 1720 472 1326 1431 2802 4042 2347 1901 1578 1799 2523 933 91 1390 1695 2355 228 384 249 133 231 171 257 216 132 278 290 155 145 248 87 146 353 158 179 279 417 305 270 230 132 245 145 235 404 188 190 103 180 127 210 269 177 160 160 180 414 1-(1Z-Octadecenyl)-2-(9Z-octadecenoyl)-glycero-3-phosphocholine 4015 5234 3663 868 3183 7450 3524 3876 6782 6631 2859 4563 3872 4548 3490 3262 250 3254 4729 2285 5968 6401 3524 1640 5780 4095 5538 5397 7723 7912 3740 2073 5852 3183 5341 3850 3075 2940 4984 2729 5917 6635 3525 2597 3483 5843 3934 3643 4103 2800 4742 2527 1320 5249 5045 6852 3505 3914 6553 4678 2806 1-(1Z-Octadecenyl)-glycero-3-phosphocholine 1484 506 621 1472 548 5725 1242 1177 1249 679 636 1457 1372 576 1239 482 52 1503 477 1360 7076 7053 7630 1634 6691 6624 6304 10437 4156 5772 6996 7207 6171 5754 6062 6812 7875 6340 5676 6881 5856 5675 8699 4355 8398 10441 5508 10012 5375 6731 6512 8954 4176 7528 5967 6464 9052 7244 11164 7062 10361 1,2-Dilinoleoyl-glycero-3-phosphoethanolamine 23121 16866 14157 2101 19853 7886 16781 19360 17021 41919 16409 14287 14200 10418 46791 10861 557 15878 12732 14839 444 262 196 202 400 281 265 337 389 387 540 89 225 223 147 207 156 344 480 355 206 348 251 348 211 179 294 309 372 200 436 266 209 507 221 176 201 307 270 284 255 1,2-Dioleoyl-3-trimethylammoniumpropane cation 24972 28688 19398 725 19753 2508 24844 55857 23540 51147 33253 37214 22297 11815 37582 19122 961 21323 12456 27437 2015 1352 1151 420 1628 1253 1100 1817 1337 1226 1153 1091 1339 1029 1144 926 733 1426 1141 1293 1319 1224 1935 953 1452 762 1161 1291 1434 1831 1241 1156 1213 1175 1301 729 1566 1216 847 1587 1100 1,2-dioleoyl-glycero-3-phosphatidylcholine 246578 154508 126086 11003 159517 51791 178307 189624 131572 199031 159453 174261 170480 122506 200050 99684 4619 147998 98024 200757 102472 105086 38387 17280 95036 83045 58557 107751 57548 93720 75665 52820 105561 55812 69536 65496 50734 74879 54296 89624 93188 91805 94929 80816 73065 51620 66139 80816 94785 54345 88306 68392 63393 69620 81945 81977 83328 87048 88626 109846 99269 10-Methylundecanoic acid 280 703 752 249 422 259 419 291 436 434 1723 2002 1681 592 384 1495 181 2058 1756 420 2598 2647 2897 481 2803 2198 1882 2267 2791 2144 1946 2445 2552 3139 2358 769 2436 2433 552 1946 2123 1032 1836 2535 2260 1912 2638 1925 3879 2729 2191 2317 2734 1939 2019 2955 2633 3064 1145 2731 572 11,15-Dioxo-9S-hydroxy-5Z-prostenoic acid 338 204 104 143 187 134 196 183 177 293 108 202 220 232 180 146 229 112 132 195 145 137 237 175 228 245 310 320 122 240 193 227 119 284 252 340 188 403 163 170 223 133 132 242 203 174 241 125 178 283 320 220 281 151 291 190 177 330 213 166 252 5-Ketoprostaglandin E1 217 242 452 101 304 251 195 1396 305 172 143 188 320 186 209 1292 110 253 1467 316 191 185 169 112 181 150 244 187 126 343 316 1474 208 156 211 132 241 185 216 233 259 186 129 209 239 1506 1898 151 244 163 165 180 145 318 1634 58 210 205 344 277 226 16,16-Dimethylprostaglandin A2 6942 7060 6921 2308 6553 7205 6556 6960 7313 6764 7489 7972 8519 6830 7138 7484 361 7263 6867 6856 5855 5333 6812 2674 5554 6151 5732 6015 5361 6042 6374 4537 5562 3798 5956 3088 6048 6158 4168 6536 5812 6725 6577 5751 6148 5825 5227 6232 4629 5726 5257 6440 6112 6586 6607 5205 5763 5165 6673 5930 6577 7-Epioxandrolone 3190 2166 1720 288 2489 2492 2114 3184 2069 1213 2707 2251 2326 685 2854 2336 92 1897 2706 1959 2548 3076 2111 309 2161 2472 3132 2066 1590 3640 2117 2272 1796 2690 2709 1859 3141 2471 2452 2791 2245 2163 1810 2108 2152 2298 2840 3950 2256 2432 2475 2225 1549 226 2504 2212 1907 2630 395 170 1776 1-Heptadecanoyl-glycero-3-phosphocholine 23352 22633 25738 4002 24408 26782 23443 22654 25487 25710 25529 26183 25282 26002 24643 25392 817 27871 28854 23625 22297 23792 23041 6361 25984 25811 22319 25393 25821 23515 28371 25937 23821 27370 27727 22953 26395 23145 20409 25167 24432 25451 26288 24057 26730 24437 22134 23347 21767 22168 22706 23425 22196 25182 24796 23680 21040 25421 25293 23478 22753 1-Heptanamine 2546 1748 2520 10481 436 38036 3118 662 495 363 578 288 283 248 2231 448 212 490 402 302 394 399 312 303 325 301 242 232 450 329 409 355 300 304 245 434 341 320 2350 240 268 320 367 447 334 330 322 357 275 1809 368 300 258 348 286 445 556 342 386 357 355 1-Hexadecanoyl-2-octadecadienoyl-glycero-3-phosphocholine 1081460 885190 768375 53118 786823 272777 773157 1224942 591948 1476104 942137 846614 927922 477896 1228951 499358 21882 600393 476966 1019703 296932 358761 151819 55591 312064 255795 226520 324796 222713 290127 313235 158322 280142 186129 183178 202410 147092 284897 197599 224659 258795 324509 329748 230172 218194 185848 249404 271640 293779 166218 284738 254538 212373 211586 250084 237045 278335 260642 303368 414795 333946 1-Hexadecyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-glycero-3-phosphocholine 7561 2350 2205 196 3782 1261 3912 3948 4424 1895 3392 3501 4026 3474 1658 676 86 3494 2946 3688 4479 7776 3705 879 5354 3155 6395 5176 3453 5092 6265 4868 5648 3753 2921 3101 4725 4325 4325 4154 4203 6207 5787 4168 4317 4948 3716 6497 6198 5114 4154 6545 3253 5513 4769 7578 4168 5289 8564 6110 7295 1-Hexadecylamine 290 1841 1802 696 1074 1832 670 515 506 890 286 629 471 944 2076 371 92 468 514 1823 1002 518 432 128 702 998 183 359 1025 727 366 212 600 826 829 773 361 1738 1137 507 1291 1291 265 354 629 540 611 280 427 1764 1768 394 498 255 468 405 1008 845 615 2343 978 1-Hexadecyl-glycero-3-phosphocholine 2329 1621 1948 1230 1817 5330 2186 1501 2601 2130 1751 2136 2473 1554 1868 632 100 2584 1797 2514 6155 20752 8796 1339 7462 5311 14806 18132 4519 8088 9132 15878 6463 4721 5125 6707 14449 6122 6872 6922 6287 6467 9157 5910 8439 12039 6650 10833 7400 9537 6219 8996 5532 7508 7599 11036 19051 7066 25313 8616 12842 1-Hexadecylpyridinium cation 2591 3211 3270 1868 2845 5335 2269 3011 2908 2164 1835 2140 3225 4481 2488 2056 479 1862 2722 24992 2722 2091 1423 773 3025 1032 2448 2305 2606 3054 2070 1102 2799 1925 1937 1956 1942 2357 21295 5733 1893 1933 1698 1111 1106 2205 1219 1131 2485 1080 2703 1416 2021 1878 1832 3432 1276 1716 2499 2009 1647 1H-Indazole-3-carboxamide, N-[(1S)-1-(aminocarbonyl)-2-methylpropyl]-1-(5-fluoropentyl)- 270 83 133 90 154 379 88 79 180 94 119 105 118 65 147 147 129 134 198 159 183 94 268 106 124 106 104 73 119 181 144 89 145 145 177 186 121 117 276 83 149 106 169 117 124 104 95 96 103 154 136 112 130 113 107 142 164 97 90 98 147 1H-Indole-3-carboxylic acid, 1-pentyl- 194 265 170 79 326 93 102 251 85 116 367 225 200 83 348 311 60 141 153 163 231 189 217 52 251 275 131 237 329 219 233 160 258 177 212 183 296 86 331 320 32 217 55 228 230 94 265 205 69 221 236 201 2123 2510 236 199 165 206 2026 1844 32 1-Kestose 6894 1943 3046 464 2181 4058 3080 2165 7910 4201 1742 3148 2150 2920 4565 3012 161 6457 5974 1842 1394 2828 3590 992 160 2706 7567 2090 1263 10796 2584 2195 4860 1350 891 1777 1051 4486 1189 1068 1823 5562 1280 3760 1515 1097 14536 1831 1597 6140 2271 1075 5621 1587 2066 1798 2434 7962 9380 1376 3137 1-Methyladenosine B 1917 1946 1531 513 1559 323 1361 1486 1684 2073 2311 1803 1655 1102 2585 1640 439 923 817 2138 1956 2351 2631 856 2084 2338 2402 2538 2178 2145 2566 2409 2583 2468 2677 2054 2355 2323 4991 2379 2157 2311 2199 2500 2297 2872 2300 2452 2577 2675 2276 2474 2114 2599 1840 2155 2442 2553 2253 2742 2225 1-Methylhistidine 1621 442 812 160 718 257 678 606 1814 830 1900 890 1002 513 3219 616 278 325 366 899 3539 5953 6044 271 4222 5092 5117 4522 4170 2351 8272 5062 5747 5377 11253 4516 5786 4641 20011 5172 3896 4149 4673 4458 3852 6536 1590 6014 5692 6454 5358 4601 3786 5344 5508 4970 4477 4794 1729 5252 1917 1-Myristoyl-glycero-3-phosphocholine 590 633 518 1684 402 6612 634 559 1237 745 630 894 505 408 1007 582 120 1802 772 577 19583 24970 18059 6521 34625 24126 12340 36397 11060 38484 14704 20256 35285 16753 22818 21685 17123 15581 28255 51488 16910 19616 28479 22143 21583 24879 20483 30754 32406 23676 23653 14447 11637 35436 14086 13939 29591 27788 24304 22657 70125 1-O-Hexadecyl-2-O-acetyl-glyceryl-3-phosphorylcholine 196 124 180 132 261 1551 299 189 289 188 147 279 284 145 269 127 133 373 168 261 1292 2101 1463 354 1778 1720 1620 1944 806 2032 1578 1550 2013 1458 1613 1656 1468 1507 1350 2364 1644 1462 2062 1309 1849 1933 1437 1894 1929 1881 1721 2006 1326 1767 1636 1473 1979 1753 2994 1827 1915 1-Oleoyl-2-hydroxy-glycero-3-phospho-(1'-rac-glycerol) 12306 8002 11317 480 15768 665 13732 5773 6945 7750 7221 5510 11609 3756 3772 7266 385 4980 6282 12317 244 191 185 254 122 210 200 150 265 180 143 120 348 166 193 175 132 210 139 210 193 171 168 198 240 253 186 165 201 201 145 211 186 143 208 203 206 222 2021 169 1473 1-Oleoyl-2-myristoyl-glycero-3-phosphocholine 66002 24625 20139 4242 43537 13603 77568 34132 73594 41823 40293 32318 44185 30281 43069 22132 685 37776 23781 30646 14840 5082 3517 3120 17662 10676 3956 24826 5212 15053 5718 4104 11297 4868 6817 4635 6043 8553 5736 10418 3473 9474 8737 5761 4719 3878 4845 12423 11450 5514 7765 5494 3417 11237 5247 4580 8160 8023 8318 9510 11121 1-Oleoyl-glycero-3-phosphocholine 10512 11456 8871 15576 8975 117128 8317 9103 10594 12927 10608 21653 9362 7108 13512 9172 561 16231 8864 8818 238447 309269 190747 41114 224217 228931 214209 287359 129396 331479 218785 203028 303086 238218 244715 182741 204405 225774 208102 316511 231851 200913 358304 208323 260220 562962 328098 490073 369471 244942 252785 366479 146331 324171 259413 266157 392751 363509 332119 391449 439129 1-Oleoyl-glycero-3-phosphoethanolamine 2840 2228 1620 3729 2283 23008 1714 1865 1952 2107 1529 4094 1559 933 2664 1369 110 2730 1725 1886 3576 2057 1510 477 2269 1794 2289 2622 1073 2901 1940 1958 2036 1478 2446 1203 978 1956 2210 2351 1920 1027 2451 2017 1791 3122 2630 3041 2708 2453 2302 1954 971 2782 2019 2268 2874 2610 2339 2685 3339 1-Palmitoyl-2-arachidonoyl-glycero-3-phosphoserine 5752 6311 4500 37 5160 100 5780 7013 4583 12835 4869 6458 3510 2896 6544 4161 139 3871 3180 4957 32 27 34 24 38 33 20 14 37 30 20 27 32 32 27 33 24 24 20 25 24 34 15 30 42 20 23 24 20 36 28 37 24 18 27 33 28 27 41 20 29 1-Palmitoyl-2-azelaoylphosphatidylcholine 2243 1619 1866 259 2757 2397 1901 3311 1393 4838 1434 1270 1609 918 2003 1027 86 1361 1396 905 1574 924 511 190 769 1156 687 730 526 1281 1252 609 1003 759 839 716 464 703 608 546 817 638 834 749 643 707 778 1205 678 575 1147 852 522 856 1241 553 845 685 962 1435 1289 1-Palmitoyl-2-docosahexaenoyl-glycero-3-phosphocholine 115191 70558 62160 3108 52634 23401 56883 88093 69124 195296 76334 67389 124403 41399 176341 53080 1596 62287 33888 60442 21129 35554 15760 5685 28213 16622 27201 27424 13239 35262 46460 19219 22069 36048 15141 15564 15676 47726 25784 30527 25514 64091 30877 20114 20787 22549 17432 48172 30766 19968 35326 58151 55689 26434 25848 20471 13650 28312 40165 56458 40006 1-Palmitoyl-2-glutaryl phosphatidylcholine 658 479 758 109 784 833 518 704 800 1782 402 489 452 469 1146 580 57 676 742 370 462 483 354 116 346 394 367 226 167 697 681 362 471 422 310 236 212 482 386 313 371 430 271 426 311 310 249 484 421 354 445 505 295 454 333 279 245 322 461 637 519 1-Palmitoyl-2-oleoyl-glycero-3-phosphoethanolamine 4613 3776 2429 1176 7954 4255 4032 4671 5912 7543 6898 2968 2833 3607 13737 3901 241 2993 5457 3697 199 93 128 96 232 156 107 91 165 146 213 75 103 110 62 90 81 85 229 110 99 130 77 175 91 105 99 73 168 124 111 87 102 204 89 108 105 101 105 107 75 1-Palmitoyl-2-oleoyl-glycerol 5249 5778 3703 325 4488 776 8165 10347 18264 10166 12055 5093 4591 3604 10030 5933 419 5133 4284 9659 1270 442 334 265 1175 761 563 1038 390 1111 445 301 763 364 719 297 336 708 682 998 267 324 538 292 365 275 462 435 604 525 765 481 315 863 427 427 752 581 672 680 687 1-Palmitoyl-glycero-3-phosphocholine 67159 61022 78484 169122 60712 1487041 54739 79212 100749 102720 63665 157002 77925 54148 160521 61803 2719 152551 83615 83604 1096605 1414648 1058288 231540 1319513 1152775 1053108 1647777 622122 1468904 1374840 984034 1407473 1010920 906202 1059735 1019521 1229886 1210891 1374666 1024383 955579 1404586 841248 1430012 1663681 1150477 1932693 1456744 1195356 1408740 1454509 921849 1183618 937510 1038208 1753802 1289637 1556943 1454862 1758471 1-Pentadecanoyl-glycero-3-phosphocholine 1048 446 593 2377 367 12438 367 433 738 691 733 867 681 399 971 1439 63 1019 721 590 12551 16047 19319 3713 16288 13028 8342 10731 9292 16747 19505 8704 18941 12416 13960 17430 9305 17352 14310 22860 15391 11816 24284 12395 18758 27026 18113 20656 23699 18255 18926 19635 13598 20963 12616 18145 10711 20924 16325 18126 33576 1-Stearoyl-2-arachidonoyl-glycero-3-phospho-(1'-myo-inositol) 59937 58925 37793 786 50061 5346 36437 48087 48618 101773 52892 64169 47751 36403 70942 48078 1070 47320 31298 36640 2831 2084 1709 496 2665 2088 1542 1753 1089 1839 1896 1201 2952 1685 994 1205 1999 2759 1939 1484 1702 1516 2501 1393 1453 973 1327 2444 2549 1673 2679 2661 1750 2192 1537 1462 1897 1296 1758 1771 1277 1-Stearoyl-2-arachidonoyl-glycero-3-phosphoserine 114828 67295 50117 441 80727 925 81114 96795 60954 128121 73187 94925 50892 62176 99926 58258 1957 77399 50370 68380 81 69 103 48 167 184 128 178 175 551 235 91 75 57 104 101 185 105 113 90 120 66 51 80 113 157 110 80 148 133 71 76 177 50 116 66 80 87 100 121 212 1-Stearoyl-2-arachidonyl-glycero-3-phosphocholine 75010 26141 24482 3533 36385 9641 24120 33379 42259 70063 36952 50087 33676 25106 106464 30053 1612 36117 23904 33455 12764 18531 9919 5647 19142 18265 10226 9903 6138 18861 19556 13737 22729 15639 8825 10996 15777 16943 21397 15099 12795 17349 10942 10902 11612 8417 6847 24637 16974 14719 16207 19072 7677 12420 8566 13946 7931 14125 15829 12381 15242 1-Stearoyl-2-docosahexaenoyl-glycero-3-phosphocholine 24719 10770 8275 1047 9438 5903 12123 11391 10982 25605 10075 11671 20048 7757 29993 9260 504 13494 8963 10011 8906 6125 2471 2289 8449 3950 4921 7711 3962 9045 10465 5108 7050 7393 5638 4629 3600 9616 8615 7815 7355 13666 6972 6101 4448 5162 4394 11346 6410 4637 6778 15196 15671 4568 6965 3817 6057 4804 6717 7654 10727 1-Stearoyl-2-hydroxy-glycero-3-phosphocholine 2010 910 1376 692 707 5693 689 715 1405 1302 872 1566 1785 833 775 651 120 1428 670 1630 18735 22132 14770 4422 19164 15683 13565 23347 8646 19933 17611 18536 23345 13784 16454 18509 15698 17894 13147 28627 20406 17014 26042 15681 21368 26669 15273 23815 20525 18491 21532 25692 14557 18858 17304 16943 28255 23017 21339 22429 25175 1-Stearoyl-2-linoleoyl-glycero-3-phosphoethanolamine 24220 22055 15961 3385 19074 18258 23581 27815 18477 26840 22243 20941 16780 13275 25845 10341 889 18227 17553 22865 6313 6047 4640 1522 5149 3767 6391 4747 7160 8797 3650 2739 6129 3174 5556 3418 3285 3538 4425 3237 5327 5926 3605 2681 3334 6123 3834 3459 4315 3093 4952 2559 1523 5099 4199 6980 2773 3570 6297 4499 3225 1-Stearoyl-2-myristoyl-glycero-3-phosphocholine 59262 21705 15607 3074 29565 15656 34292 35986 19159 43118 25790 27950 27813 26494 47190 18172 415 21345 20972 29171 11804 5820 3865 1023 7532 4969 4263 6798 3896 7852 5843 2026 6606 4581 4158 3736 4279 6635 5130 5929 4374 6832 6547 4509 4344 5439 5019 9662 8046 6175 5431 6621 3980 7305 5500 4751 4736 5387 6604 8998 8160 2-(5-Oxovaleryl)phosphatidylcholine 1803 726 811 224 970 1699 554 1333 709 1862 874 1307 674 1278 2859 1423 50 969 816 666 775 772 717 140 445 585 621 373 275 1332 930 554 770 670 517 345 506 754 770 504 302 629 493 630 448 525 404 818 500 401 742 618 525 727 505 410 360 757 1623 733 671 2,2-Dimethylsuccinic acid 7359 14095 7939 907 6072 444 8656 9786 6947 7746 2212 2045 7246 2798 4927 8751 707 6547 6247 12203 2841 2831 6108 900 2984 3367 2728 3513 3314 2356 6756 3173 2985 6242 2456 2910 3697 7499 3039 3024 2976 3873 4534 2362 3958 3631 5190 4378 4411 3688 4973 6872 5509 2001 2351 4565 3000 2511 3569 3445 3005 20-Hydroxyarachidonic acid 3908 2977 2283 460 3164 3823 2876 3226 3652 3450 2613 2753 3082 2516 3010 2808 158 2653 3037 2615 4192 4335 3197 1598 4505 3635 3535 2684 3592 3796 2864 2740 2745 3363 3981 3266 4086 3538 2091 2757 2866 3239 2570 2676 3409 3208 4043 3645 2927 3381 3305 3410 3335 3185 3949 3046 2888 3351 4579 3229 2688 2-Amino-3-methoxybenzoic acid 65 151 98 170 100 78 99 110 152 150 176 240 58 33 81 107 103 117 54 128 80 78 104 140 118 165 114 253 103 80 106 110 151 110 74 61 108 102 2015 95 77 88 55 147 85 211 108 86 148 320 118 140 61 144 86 92 95 100 105 66 106 2-Docosahexaenoyl-1-palmitoyl-glycero-3-phosphoethanolamine 38700 19955 16960 2273 19861 10144 20321 26132 21577 65324 23126 15843 33885 12338 65695 14346 738 21145 14243 17037 239 146 137 134 400 118 148 157 151 323 584 80 188 265 120 120 102 371 432 188 179 461 278 265 170 188 197 288 310 181 283 376 301 376 273 107 110 274 295 342 159 2-Docosahexaenoyl-1-stearoyl-glycero-3-phosphoethanolamine 17403 8693 6099 1388 8146 6308 8726 9479 11233 17098 10647 7207 13738 6454 24713 6613 278 11792 6835 7314 156 161 88 75 158 94 154 143 77 179 215 78 183 80 175 57 60 244 190 189 180 224 189 245 86 134 117 148 161 162 134 125 110 87 182 79 64 179 175 119 110 2'-Hydroxy-beta-naphthoflavone 61 46 50 60 29 61 65 52 157 38 53 60 62 57 45 93 70 52 56 51 57 68 47 42 60 60 42 592 74 3380 65 24 37 59 56 56 45 83 55 59 38 66 49 74 51 59 87 74 60 41 56 78 52 84 55 61 60 24 76 32 50 2-Hydroxychalcone 235 192 118 90 234 124 269 229 152 196 72 114 173 173 105 205 79 194 228 146 125 183 194 66 141 212 112 176 132 174 238 104 111 159 137 195 131 159 149 160 92 227 136 134 178 134 190 174 98 359 228 163 246 1727 165 64 145 130 1671 446 227 2-Imino-4-methylpiperidine 759 1066 1094 864 1036 842 727 839 1004 774 914 815 833 952 1172 706 519 1041 626 843 503 701 785 324 460 566 540 566 485 645 741 742 617 525 378 506 419 976 505 471 1029 485 458 491 974 679 666 639 727 690 686 698 556 635 628 807 712 484 492 712 593 2-Linoleoyl-1-palmitoyl-glycero-3-phosphoethanolamine 20825 17230 13070 2261 20049 8649 21228 24934 11334 35234 17458 14226 14588 8388 31605 8111 764 14540 13394 18305 361 184 159 201 461 321 169 364 263 379 311 157 183 220 195 237 88 235 324 171 232 186 224 246 244 129 295 181 408 206 272 162 135 265 174 124 217 306 211 214 161 2-Oleoyl-1-palmitoyl-glycero-3-phosphocholine 724169 458611 399458 26758 524339 147636 380026 552557 587558 1001682 527285 538932 425276 360190 1215908 405235 9936 411163 299466 471281 159038 200379 85829 38498 181178 156036 127702 181318 94893 245423 208962 109844 189387 156325 102339 108963 111473 189004 160995 177116 106120 202368 162936 125792 109331 97512 116558 249565 201784 103744 163180 225469 101488 206614 134718 125958 117293 170014 201179 222247 186642 2-Oleoyl-1-palmitoyl-glycero-3-phosphoserine 5424 5733 2798 89 5395 221 5198 6255 7543 9574 5519 6227 5699 3561 6839 4380 149 4089 3725 5490 34 32 14 28 193 37 47 23 42 32 30 37 28 38 30 37 45 33 28 24 37 20 27 46 20 51 20 32 24 34 46 24 29 34 37 24 37 33 29 20 33 2-Oleoyl-1-stearoyl-glycero-3-phosphoserine 36958 22116 17083 815 27278 1881 30543 32536 27656 45241 29009 31266 25880 31273 30916 25749 849 20680 21014 31117 80 84 159 66 695 120 122 207 197 272 309 126 125 161 107 131 187 124 158 52 119 141 75 105 149 163 112 126 112 55 89 101 178 99 197 85 147 85 122 153 239 3,4-Dimethylbenzaldehyde 4592 4976 6343 2216 5941 5040 6281 5165 4531 5450 6218 5334 5029 7041 5882 5351 1365 6880 6008 5282 14473 12479 12798 3763 8795 12614 11354 13472 14379 10963 13592 14012 11587 14453 13941 13085 13774 12053 13690 12716 11983 11527 13296 11705 13835 14124 10623 14912 13732 12827 11443 14186 11728 13556 13823 12441 13718 11122 10632 14210 11186 3alpha,4beta,3alpha-Galactotetraose 530 2632 134 233 278 490 432 223 238 413 1771 254 1226 3771 283 12209 24 1929 1016 202 137 195 190 65 122 172 304 220 119 461 170 178 307 104 109 147 114 294 137 92 121 307 109 246 118 101 378 219 158 571 135 105 308 122 236 170 174 404 496 136 169 3alpha-Galactobiose 662 215 619 14 365 611 525 315 1441 437 224 1357 237 355 589 410 3557 934 419 44 150 109 10 66 1031 53 20 1662 140 59 394 20 11 49 10 258 66 14 53 619 14 227 20 25 2984 65 20 576 62 10 497 33 81 34 85 777 1229 44 160 3alpha-Mannobiose 615 202 510 10 187 1035 360 367 1006 261 193 1042 194 442 496 454 2986 933 284 28 150 251 5278 245 1799 68 20 2847 95 30 459 10 16 48 20 437 30 14 48 879 22 333 29 14 4571 24 20 376 99 10 716 20 63 30 71 1125 1901 128 3-Amino-3-(4-fluorophenyl)propionic acid 2688 2168 2816 771 3341 1037 2087 2265 2333 3004 2775 2084 2765 2307 3364 2452 915 2920 1968 2757 457 699 592 132 1333 380 760 507 225 739 491 499 829 294 201 292 253 601 222 282 353 715 246 711 251 191 749 484 287 952 451 263 697 361 477 312 606 786 1037 330 714 3-Aminoquinoline 2340 2738 1323 933 1761 10770 2354 1753 2311 2148 3030 3354 3112 2894 3288 4033 205 2701 2976 2789 12225 7632 10322 1824 6620 6006 7511 6633 5145 22828 7552 5333 6348 9899 6390 7003 5282 8143 18145 5040 5736 6254 9235 7259 9131 11496 11925 9831 10012 7513 7168 6959 6429 6813 7405 7470 8043 5164 2923 10246 6801 3-Cyclohexyl-1,1-dimethylurea 777 494 587 352 499 675 2133 320 525 1988 234 348 419 360 441 227 198 313 307 350 1073 745 3031 295 1063 691 839 698 1741 1069 879 578 583 438 1133 2846 1031 1380 2755 531 2142 944 1022 817 748 2110 1825 1003 709 2823 1756 571 806 850 747 885 1146 1096 726 988 306 3-Cysteinylacetaminophen 561 93 907 10 189 30 2908 39 109 62 37 42 85 196 34 39 18 96 165 188 168 10 10 10 30 42 20 570 11 19 29 84 10 105 19 23 11 10 75 20 19 10 20 20 56 21 14 28 10 14 14 30 29 20 20 164 10 20 20 20 30 3-Dehydrocarnitine 4638 2907 4069 133 2357 172 2761 1894 2639 3521 3110 1971 2344 707 7949 1907 84 2003 2326 2546 379 569 1756 166 786 572 622 1691 295 726 616 360 2382 675 729 520 668 611 17080 870 358 617 336 742 486 747 392 1744 805 511 684 659 399 470 450 348 1631 470 398 509 628 3-Hydroxybutyrylcarnitine 21373 28199 12892 2746 15682 2104 13082 31777 13577 21424 8177 15012 14086 8308 43285 15055 2650 7853 6922 39018 1718 2058 2210 1593 1318 1939 2141 1716 1818 2029 3495 1782 1787 2647 1618 2147 1895 3458 1800 1587 1904 2065 1605 1744 1664 1606 2726 1807 1614 1843 1916 2275 2652 1587 1634 2127 1678 1884 2288 1830 1657 3-Hydroxyhexadecanoylcarnitine 16762 29197 4153 314 6452 565 26004 14827 14438 17154 9460 4542 14446 9687 19891 8885 538 3723 6587 18769 318 303 329 192 354 226 355 437 282 328 645 250 297 791 348 387 348 586 512 356 221 283 329 182 319 267 384 658 545 268 473 461 298 166 214 292 184 196 342 537 261 3-Hydroxyoleylcarnitine 26192 51144 2978 325 7248 439 51740 20028 21712 17059 12574 4690 25286 15224 21992 10729 1913 7004 10591 36772 243 298 344 107 330 394 319 179 183 130 428 239 287 603 159 340 279 619 364 207 189 268 304 239 470 265 560 430 426 168 446 316 263 85 173 421 170 236 226 321 160 3-Indoleacetic acid 196 95 143 74 78 100 115 116 97 89 90 60 85 75 143 123 95 78 87 108 929 690 536 192 616 649 760 857 463 1268 808 534 1573 1255 1198 1228 833 693 5015 1162 699 732 583 800 385 1305 961 1133 1352 775 737 710 1332 807 427 607 669 784 1506 641 675 3-Methylhistidine 4100 4909 2281 536 2839 750 2157 6039 6967 3861 4711 7007 4098 1970 8891 6700 346 1945 1736 3301 8996 14033 11406 1586 6454 9551 9882 8105 14182 10278 15434 11381 16162 16469 22120 9256 14661 6873 25734 12994 7879 6154 10984 11854 9682 18550 15237 17762 15977 22649 7076 14652 5651 23274 9178 8481 9688 6347 7367 23696 6298 3-Pyridylacetic acid 2292 240 242 238 308 197 167 235 215 6027 200 242 308 314 264 291 278 362 289 163 180 4314 287 332 148 160 543 266 170 154 334 129 312 228 148 196 160 163 269 210 262 294 203 417 269 332 177 198 203 235 230 357 211 205 6427 146 292 185 211 213 201 4,5,7-Trihydroxyisoflavone 28 19 10 10 19 19 491 10 1088 19 14 32 14 19 14 10 10 10 23 9 47 10 19 42 10 24 10 1404 5116 19 10 14 9 14 10 9 14 28 10 10 9 14 14 10 9 10 10 10 19 14 19 14 14 10 10 4-Guanidinobutyric acid 490 278 590 287 131 200 486 692 581 4701 620 662 357 186 2455 342 210 588 120 410 256 262 294 316 414 512 753 332 574 468 229 805 240 430 583 529 398 435 1755 781 202 272 596 712 582 579 834 646 836 395 560 325 417 374 395 877 427 331 163 537 321 4H-3,1-Benzoxazin-4-one, 6-methyl-2-[(4-methylphenyl)amino]- 187 106 139 173 183 131 276 177 163 180 164 71 95 111 1951 176 89 56 201 114 1714 2216 2891 709 1970 1522 9588 3254 2111 2192 4892 2202 1683 3708 3758 5088 1783 2972 57035 4982 3495 2531 2263 4603 1920 4059 1528 3709 5579 3146 5495 1878 4805 2277 1331 3469 3292 5349 2639 2559 694 4-Hydroxy-4-methyl-2-pentanone 153581 167202 153494 57986 164331 157516 155485 175469 167164 156131 156647 166134 156413 162046 92410 170732 6870 168472 156626 156650 125325 119937 101572 34662 118216 123980 106260 118790 120681 120190 104339 127650 98135 120140 113382 124209 116414 116059 24491 114793 121568 119944 109936 103003 132781 107302 104539 104029 95860 112282 106864 106116 109637 119649 124578 114480 110355 103209 109968 103335 109026 4-Hydroxybenzoic acid 143 99 135 86 121 124 136 130 50 120 65 85 89 129 69 125 73 106 152 80 75 81 123 55 136 172 97 62 87 93 108 95 84 93 101 97 65 62 144 75 54 99 90 51 63 137 106 209 105 107 119 86 163 134 86 101 72 126 146 60 59 4-Hydroxyhippuric acid 55 75 46 32 37 42 57 39 51 51 37 39 47 55 186 59 42 46 41 51 51 52 56 32 41 145 41 74 38 51 56 43 51 60 169 53 46 41 3304 65 56 39 50 47 55 40 75 56 42 60 51 45 37 55 42 38 41 60 43 69 61 4-Hydroxy-N-methyl-N-isopropyltryptamine 7170 7345 7066 2861 7894 8866 7366 8225 7991 6736 6711 8175 7562 8301 2207 8229 161 8273 7343 7082 4047 3157 2396 798 3446 3511 2570 3153 3585 3591 2584 3837 2390 3302 3022 3711 3176 3088 213 3072 3657 3359 2875 2510 4088 2244 2651 2597 2230 3098 2531 2611 2993 3122 3505 3206 2842 2582 2884 2470 2597 4-Hydroxyvalsartan 98 97 98 73 114 174 137 119 94 150 139 88 91 107 103 91 75 92 77 120 89 81 78 87 122 96 5686 137 84 168 89 95 110 130 103 96 94 79 111 91 109 65 87 111 83 221 123 71 80 62 82 92 139 89 101 94 81 95 138 100 86 4-Imidazoleacrylic acid 9636 18025 9990 7014 9436 32696 8050 8999 8011 9496 9504 9682 8618 14418 12969 10460 399 6907 12250 8041 12388 11476 9450 3631 12969 7613 10247 10577 12923 23094 11052 7901 9895 10944 9606 19834 8253 9814 17221 8896 7997 12696 8615 8928 7036 13980 6389 8515 10169 5500 10013 5451 7337 11222 10761 16843 7078 9356 9981 11417 7300 4-Methyl-3-nitrobenzoic acid 5556 4925 3463 285 2956 249 3241 3844 830 4660 2986 3643 3743 3341 8649 3065 408 1033 713 4929 3567 5624 6526 823 3949 4018 7088 5132 4298 4093 6089 2872 9698 3966 4799 7679 5385 7002 35688 3008 3767 4823 3449 5345 2828 5557 4320 7120 4202 7402 5313 4028 3280 5869 3661 4020 4471 3741 3350 5308 4127 4-Nitrobenzylamine 6040 5305 3461 3136 2618 3298 844 3657 2695 3490 5013 3324 5761 3256 4045 2537 231 686 311 4318 3178 3938 4321 2424 3362 3791 4504 4029 3400 3908 4672 3364 4525 3915 3843 3661 3923 3798 10075 3983 4056 3474 4337 4462 3577 4920 4552 4253 4796 4083 4573 4580 3571 4127 3722 3838 4192 4361 3741 4244 4180 5,6-Dimethylbenzimidazole 322 1628 523 378 919 1905 496 425 595 255 318 1128 378 2150 402 2476 175 864 2335 583 4594 2634 2730 381 1986 1004 2516 1066 1873 4986 2879 2085 2397 3428 1968 2238 1502 3849 5367 853 1585 1977 3222 2340 1951 3563 2814 3686 2739 1998 4227 3361 1482 2105 2304 2371 1985 810 767 2468 2263 5-Aminovaleric acid 582 667 3620 350 1212 872 492 484 1027 2388 637 653 549 480 1491 496 231 562 232 471 109856 10618 26359 8218 36753 41539 24693 8028 6254 12602 5485 9241 15140 7500 11853 8170 9932 4757 38353 19231 10083 10002 5748 17031 11138 11052 16940 15412 10341 11023 74104 6426 9069 5120 5977 5194 22627 18604 962 13118 2190 5-Cholesten-3-beta-7-alpha-diol 28475 28325 28538 11097 27489 30756 28120 28105 27868 29305 28211 27823 29084 29570 28234 28364 3090 29338 28234 28871 27242 28355 25271 16936 27412 27670 28968 27998 28297 28919 28208 28023 28426 28843 27940 27369 27967 28924 25390 28432 27034 28920 28173 28394 28898 27785 27799 27688 27180 23154 28512 27837 26552 28021 27946 28084 27308 28703 28718 26296 28047 5-Oxo-1-propyl-2-pyrrolidineacetic acid 2759 1958 2430 351 1908 298 1601 2345 1620 3173 2186 2559 1458 1877 1168 1821 355 1665 1758 2814 2952 2961 6990 1412 4126 4584 5055 3154 4295 4443 6337 4645 6917 6130 2599 4936 5227 5119 1067 4240 4551 5377 3585 4764 5292 4585 5253 8048 4661 4446 2173 4997 4157 2727 3318 4711 4428 2073 1586 3606 1618 5'-S-Methyl-5'-thioadenosine 12944 3056 4224 138 3240 362 6398 4900 7267 3780 4801 3221 7291 1742 8882 3020 171 6647 3947 11442 1910 777 1832 114 2020 787 1530 2363 692 1649 1820 814 2197 1810 573 1532 1471 1605 5349 1554 697 690 739 707 669 1747 1453 1601 1645 1853 1571 564 718 639 561 715 1495 647 595 898 753 6-Aminocaproic acid 6015 7120 14217 8888 5756 25136 6621 20934 5912 9201 5063 5134 5651 4944 6448 5256 818 5929 4589 5030 20641 19867 25865 6531 20477 18789 18878 16938 17844 24613 17788 12870 18103 18552 16361 18594 18767 22669 22069 19758 7726 14844 19110 21106 18694 25721 24456 21278 20200 23932 20170 21930 14785 18202 19936 18102 19143 17574 9971 15846 9040 6-Hydroxycoumarin 8328 14734 16016 1366 9454 20 23047 13989 3932 143 21795 11151 14236 7670 14574 1497 558 4284 6111 15592 10 10 10 10 20 10 10 20 10 14 10 10 10 10 10 10 10 10 10 10 20 10 20 10 10 10 10 10 10 10 10 10 14 10 14 7alpha-Hydroxy-3-oxo-4-cholestenoic acid 92 101 86 100 133 82 71 73 72 78 102 109 63 48 77 103 103 119 94 121 7007 7439 4220 2018 5980 7732 5688 7134 3727 5602 3146 4423 5618 3994 5637 3184 6041 3663 3529 3454 2985 3780 3630 3446 4172 4104 3973 5480 6693 5520 7122 3359 3412 2737 2281 2986 2469 5336 2422 4850 3085 9-Oxo-10(E),12(E)-octadecadienoic acid 499 2456 2389 160 2075 2253 484 2110 2367 513 1939 2038 2528 1927 532 1942 125 2289 2112 367 2771 2484 2343 194 2628 2462 2048 2455 2489 2549 637 2616 2453 2387 2341 2335 2370 2362 654 2180 2304 2167 646 2274 2375 2454 2966 2118 2577 2773 2233 2216 870 2328 2219 2370 2298 2878 2897 2742 2508 Acetaminophen 140 8007 18716 442 478 405 13048 260 412 305 351 257 600 239 325 250 290 244 157 248 16404 306 257 435 239 150 399 56016 284 343 433 302 297 8607 335 196 559 396 692 368 364 258 276 1005 348 319 796 285 204 378 398 188 267 323 349 258 250 407 208 364 303 Acetaminophen sulfate 10 3158 7020 10 70 10 4573 10 226 10 10 10 235 10 10 10 10 10 10 10 5796 10 53 10 10 20 14 28464 10 20 20 10 10 7425 10 20 20 10 8750 24 10 24 49 668 70 112 63 20 266 74 39 20 97 39 10 20 10 10 Acetylcarnitine 467400 905113 488280 30766 403134 17530 539069 637864 442696 509374 119698 111300 480351 165134 294201 585013 31063 422328 398074 777958 142732 161336 352178 44608 160745 203554 159257 204124 194086 133127 415293 183120 173129 384627 142318 170488 229185 463846 159437 176849 136111 224451 231938 111932 210058 194132 314043 256074 257748 193892 264239 429807 347545 109962 130565 260068 167059 136823 192831 212280 136858 Acetylcholine cation 4469 4415 3392 1211 2847 1118 3555 6841 4509 4657 4033 4284 3425 2519 13678 2628 1280 3556 2503 3115 3237 3516 4252 1906 3155 3562 4806 3303 4398 2977 4238 4483 4458 3166 4277 4499 3316 3200 10924 5055 3343 3108 3947 5090 3482 5114 6171 4413 5162 4058 5124 4432 3865 3655 3180 5519 3797 4685 3417 4236 3872 Acetyl-DL-carnitine 1510 5880 1106 179 994 165 1414 1725 980 1558 317 222 2745 831 803 1460 180 1307 559 3353 419 348 616 369 544 296 357 447 366 324 1041 348 448 953 360 433 516 1044 389 329 412 397 387 275 408 496 570 362 451 368 378 945 801 294 250 363 440 329 263 446 307 Adenine 8386 5687 7612 4953 5550 10939 6190 9108 8629 7438 8130 6186 6856 5764 13824 6260 573 10864 5657 13195 412 300 374 189 413 380 438 394 246 415 682 422 473 437 318 463 286 384 903 407 259 328 310 330 375 339 458 327 515 439 470 390 220 401 318 338 339 448 425 392 350 Adenosine 81327 63704 37190 20223 20407 23307 13549 37749 21146 38166 61786 34233 71844 27600 12821 17796 2325 12706 7375 45786 114 168 125 134 1357 157 131 149 167 171 164 138 124 91 110 129 118 132 83 142 131 190 93 118 127 145 122 116 103 138 107 66 137 199 126 153 111 131 315 129 357 Adipoyl-L-carnitine 11083 8312 3436 820 3802 239 4451 13516 4390 4129 4888 7970 3263 2380 13560 3529 430 2366 329 9144 90 74 126 69 87 108 124 85 81 220 163 48 110 114 314 227 122 65 3585 129 76 67 103 60 54 114 100 66 88 100 68 110 112 109 79 104 96 160 102 62 127 Ala-Arg 977 1272 828 181 879 459 427 740 1119 950 1292 1218 1192 614 1151 925 80 874 382 743 301 323 349 82 10599 328 627 445 257 907 369 366 391 290 214 238 226 478 198 221 267 557 194 375 238 349 974 326 300 721 384 273 466 352 266 294 379 687 955 361 315 Ala-Ile 758 890 1457 277 294 193 418 348 540 296 1712 298 1293 678 1257 1364 258 399 807 543 118 229 270 120 141 99 95 273 158 114 168 176 296 249 274 101 182 309 477 254 145 412 236 118 447 349 155 218 535 287 329 218 217 419 242 222 333 264 262 409 132 Ala-Leu 1832 269 415 145 243 281 360 293 697 805 320 300 274 161 2982 351 181 266 180 458 184 226 220 178 197 219 200 127 236 164 188 76 151 180 297 172 125 139 3335 174 326 86 204 185 192 118 227 357 113 168 158 148 146 135 157 164 143 184 170 186 141 Allothreonine 2027 1300 1446 246 1292 479 1480 1321 1287 1623 1543 1474 1382 1149 1786 1483 255 898 1033 1829 1766 1600 1870 617 3761 1824 1948 1566 1550 1548 1976 1856 1852 1750 1462 2450 1690 1550 1486 1539 1352 1692 1874 1567 1866 1719 1332 1972 1840 1982 1978 1524 1410 1820 1349 1763 1459 1522 2187 1875 1643 alpha,beta-Trehalose 21417 11668 19234 2269 13131 17424 16608 13204 28656 14192 10850 28668 13296 14914 16885 18364 1005 46539 23774 15814 3985 6795 7614 1557 3560 6508 19879 4704 3182 29936 6532 5618 11999 3742 3510 4434 2968 10002 5046 2979 3709 16082 2760 9165 3552 3040 37018 5182 4795 16798 4893 3024 13242 4700 5076 4113 6503 18102 26310 3808 7223 alpha-L-Glu-Gly 4442 4192 4221 966 4503 3195 7227 5397 3475 4259 4345 4137 3354 2726 6847 3720 354 4310 3021 3730 3187 3013 4235 679 2662 2813 2724 2888 2823 3623 3223 2792 2398 2801 3440 2873 2854 2575 3666 4816 2700 2428 2440 2335 2784 2762 2608 3102 2530 2543 3696 2710 2861 4866 2755 2627 2543 3027 9301 10244 3904 alpha-Tocopherol 803 768 749 126 818 971 973 572 831 566 615 559 539 592 751 701 98 589 1090 977 649 557 571 132 615 698 631 702 566 590 539 552 452 626 576 468 755 761 632 589 649 812 593 544 591 728 858 763 791 518 628 579 812 602 472 760 435 590 582 560 572 alpha-Tocopherol (2) 26668 26098 26893 11892 26470 29142 25797 26808 26246 26690 27086 27210 27036 28172 26626 26941 3079 27237 26536 27048 25758 26671 24224 17574 26424 25961 26470 27234 26371 26979 25717 26191 27695 26200 26216 26413 26884 27266 24099 26240 24867 26558 26636 26324 27444 25552 26236 26615 26704 22214 26738 26020 25929 25733 25656 25861 25672 27282 26203 25664 26501 AMP 812 790 1561 151 466 529 2126 676 2460 379 625 700 528 442 2899 479 106 1720 772 948 64 116 135 51 12557 155 344 112 78 290 169 74 191 94 95 138 78 188 74 66 94 205 65 151 66 70 380 89 114 311 130 84 154 86 101 109 113 220 213 79 187 Amphetamine 109 87 61 148 105 93 76 144 83 98 90 109 118 108 1586 51 207 77 145 123 110 121 117 87 104 96 108 115 95 127 87 108 97 132 78 81 97 136 99 126 141 120 96 104 114 80 131 137 104 145 80 125 93 114 94 159 130 107 99 131 133 Androstenedione 1905 1557 300 146 1660 1892 1726 697 1937 1834 728 604 715 1522 1788 1575 109 1855 1780 1575 590 2023 463 150 440 2288 2017 590 225 2102 1978 1770 539 2076 1989 1648 2194 1983 499 2032 2957 1516 1806 503 1513 2208 1842 2691 2317 705 2157 511 65 164 669 646 1602 1763 236 206 2158 Androsterone 39963 44387 43239 7301 44425 43394 41040 47350 44941 40881 40846 45669 41244 45527 40267 42562 1819 45542 44498 42996 44704 44797 45489 9540 47791 43517 47393 50663 48064 50558 50565 50392 49210 50803 47460 48247 45594 49433 45773 49741 45493 43676 48426 48582 50996 54274 45015 50890 49886 43249 45238 48402 39406 46772 48087 45735 47272 48562 48720 48845 42214 Anisatin 233 2828 41 137 241 27 185 513 340 64 340 41 88 202 37 23 32 37 69 38 27 42 55 36 23 36 36 41 41 41 43 32 28 28 51 37 46 37 27 37 42 33 37 28 60 46 46 51 65 41 27 46 33 46 41 32 47 36 41 46 37 Arginine 13634 13224 11921 3626 11673 9174 12887 11182 11851 11770 12092 12963 12603 12106 11133 12833 1640 12004 11835 11742 35963 35259 34365 9667 52378 34000 19920 34197 35416 18966 32616 36555 36004 39718 34585 33076 38254 29033 41703 37545 30844 28943 37131 36287 38069 40415 15831 36388 35347 44581 34718 36553 29286 38597 27785 34714 37909 25465 25169 37276 33361 Asparagine 4869 4090 4189 579 4611 2353 4179 3886 4340 4111 4520 4398 4580 4362 4492 4268 376 4171 4510 4659 4173 4266 4541 1202 5098 4313 3677 4266 4383 4029 4739 5021 4326 4961 4190 4128 4385 3845 4439 4403 3720 4078 4222 4041 4865 4672 3827 4582 4476 5874 3864 4805 3734 5137 4193 4225 4937 4552 4466 4524 3734 Atorvastatin 71 65 52 56 81 42 70 71 71 6824 67 38 52 95 12806 75 58 66 65 86 52 94 68 46 65 47 56 37 64 61 440 34 41 285 70 28 37 65 606 42 74 60 42 51 56 38 37 61 28 51 75 51 52 60 70 28 51 52 55 55 46 Benzenemethanol, alpha-[1-(ethylamino)ethyl]- 407 2006 2262 206 1685 815 1734 621 1706 1963 644 971 616 2488 1557 665 105 1833 1192 2107 1170 377 701 131 428 1483 579 419 2631 1584 1246 746 929 1246 1708 817 512 1997 2486 962 2005 2100 1442 632 1761 1304 1797 367 1849 1937 1536 776 160 214 1000 1669 3049 1034 777 139 2894 Benzothiazole 1739 350 622 401 368 193 1775 1678 1700 167 433 253 298 282 234 285 180 162 364 269 255 440 274 197 1942 1842 213 262 1827 1874 1884 268 312 323 549 141 430 1922 1928 280 204 234 384 395 256 385 1898 1883 1914 231 288 446 229 1850 1830 383 1959 1825 211 338 560 Benzyldimethylstearylammonium cation 8675 17383 12920 6441 19472 13954 10284 19689 12878 9375 6364 10692 10381 7828 8965 11786 708 6804 18132 9197 42783 77284 47686 20236 117722 60437 24627 61760 75791 64269 33535 8832 15107 23790 45918 30633 14027 13152 152691 22208 24514 106886 7129 6340 9638 16379 6427 25744 27810 4906 22557 12470 6260 48126 31532 60430 12072 20590 49378 46914 15501 beta-Alanine 7863 4743 5220 1101 3788 1265 3855 5205 4469 4326 5630 3815 4269 3275 5212 4362 1360 3188 3386 5657 1835 1864 2616 560 2620 2188 2375 2083 2015 2511 1994 2104 2564 2214 1785 1976 1900 1880 1694 1997 1964 2425 1960 1794 2407 2192 1675 2349 2086 2653 2133 1711 2051 1899 1334 1982 2177 1861 2346 1802 2300 beta-Gentiobiose 1664 929 1859 217 843 1682 876 920 2528 870 750 2446 869 1002 1917 1290 146 4235 1800 841 331 485 651 252 850 431 2561 430 304 3100 398 499 1076 312 257 466 223 868 448 225 268 1460 186 727 304 289 4417 505 320 2114 541 233 978 384 434 354 615 2027 2644 340 566 Betaine 2303 1861 2546 1409 1780 7932 2349 1635 1873 2313 3153 2072 1545 2384 2107 1759 2158 3106 1681 1601 8640 9222 8759 9154 8430 9321 9246 9445 8711 9547 9015 9961 9201 8747 8626 9631 8681 9024 8289 9052 9274 9528 9002 9165 8594 9059 9828 9248 9419 9310 9493 9411 9061 9540 8983 9301 9054 9135 9232 9440 9384 Betaine aldehyde cation 41032 2717 2261 450 2271 350 3180 2072 1846 1412 6420 1459 1677 1322 1816 1314 321 1663 1272 4428 60 88 59 85 103 90 146 83 104 244 95 91 106 79 96 90 91 75 54 100 97 128 78 153 108 80 267 84 92 116 109 83 112 75 75 93 90 143 208 106 71 beta-Nicotinamide adenine dinucleotide 25597 16994 20922 1101 18880 7267 16300 17634 19016 21237 22061 20028 23608 16755 24507 15797 644 14716 11046 21737 617 1523 1899 356 10868 1579 1988 1230 650 2553 1440 1336 1932 689 515 880 519 1914 743 507 721 2210 568 1795 739 558 2851 1108 1076 3800 1097 545 2225 860 1120 899 1455 2479 2966 719 1380 Biliverdin 238 2026 704 69 463 134 264 330 324 444 744 489 1538 231 310 369 60 385 371 199 5659 3928 17269 51 4500 4213 11542 2900 11621 2463 7568 17850 5678 5554 4276 2528 6962 10746 3944 5818 3531 13548 10051 4159 7130 8864 11303 22810 10770 5659 6116 12667 12493 4496 8498 4894 3823 7534 2877 15470 2103 Bis(2-ethylhexyl) adipate 9384 7779 9590 10483 8283 8775 9158 7500 6967 8919 7277 7826 7342 8655 8757 8484 9718 8730 9322 8132 4647 4192 6769 7607 4434 6649 7170 4291 4598 4328 6600 6630 4876 6492 2836 4379 3951 7094 2329 2276 4335 7063 2460 6716 6524 1605 8058 4268 6500 4310 3898 2483 7132 6491 6816 2651 6515 7195 7100 2726 3190 Caffeine 1074 688 284 136 389 317 1155 760 432 217 2435 1030 400 396 1274 441 103 422 366 347 12810 7170 1564 373 1081 70306 575 148730 1546 23544 478 9647 19925 8824 29062 37906 8286 1458 9522 21495 9647 21887 17795 18110 40517 53245 7651 1552 10866 74275 71166 13396 28592 6730 13438 1153 12729 1078 17932 9856 60554 Carbamic acid, N-(2,2-diphenylacetyl)-, ethyl ester 133 227 301 391 452 216 403 248 234 269 352 180 184 232 329 189 404 184 189 457 323 315 212 275 408 9192 170 333 277 3542 260 598 239 354 340 224 515 287 301 349 214 293 354 184 9796 478 266 380 220 311 226 374 344 467 236 256 263 381 367 339 163 Carnitine 792160 752843 816818 108978 477265 48661 513294 561831 594040 819818 732861 586300 469770 474123 818372 573610 106610 474528 394185 707078 187678 183557 254845 103755 276117 26477 318616 224515 249561 288504 218308 292090 330016 252742 166161 237086 237967 311325 178276 271735 211891 239898 178660 219041 186554 251015 196144 277262 247776 274537 245880 251295 264914 185791 154594 273168 257097 247960 236436 202244 171858 Carnosine 260 551 293 127 360 190 139 348 722 511 824 600 722 203 518 615 61 427 97 303 108 130 233 75 1516 165 240 128 87 399 138 381 234 121 136 90 79 168 116 104 109 324 72 163 111 94 390 161 101 328 74 125 228 136 101 117 160 227 338 103 117 Castanospermine 1928 3047 4667 343 494 556 4659 2500 251 533 970 2486 475 395 233 303 326 12170 503 335 271 299 261 176 367 506 305 244 323 280 416 287 536 275 334 335 252 489 377 293 408 451 363 412 416 273 372 208 283 265 426 476 544 345 369 205 337 439 477 272 282 Cefazolin 40520 73471 83959 5854 48265 177 116967 74412 18897 624 111900 55717 70747 41468 75008 5805 2295 20867 32596 79972 10 10 20 20 20 10 10 10 10 10 20 20 20 20 10 10 10 24 10 10 10 10 20 10 10 20 14 20 20 10 20 10 10 20 Cellotetraose 1837 147 1020 20 815 65 694 285 991 183 132 852 110 688 834 654 29 1246 469 1109 219 304 454 61 134 246 985 287 203 1285 299 411 493 360 236 322 206 416 231 223 154 599 189 298 296 246 2123 383 292 979 249 209 537 432 207 297 349 607 855 282 208 Choline 664462 580017 480985 35222 444663 40045 541152 461819 456976 459931 603046 450739 458011 391247 502376 413725 25408 407307 322518 504187 72708 75901 115499 17478 83767 96789 82854 97278 55464 62767 89527 69143 92145 53207 67984 114456 111062 100588 235160 55954 52432 61554 63014 62527 57864 109830 66107 71884 94620 125877 65996 87967 55944 49162 57948 64988 104116 44765 103594 72787 115100 Choline [M]+ 6225 4764 6306 1304 7923 1933 5030 5295 5563 6600 6404 4693 6299 5159 7225 5674 1204 5510 4249 6436 688 1107 1047 199 2498 1143 1228 823 491 1224 949 987 1290 593 488 603 431 1207 332 397 647 1335 467 1340 635 526 1442 849 664 1797 996 535 1119 887 757 723 1127 1307 1473 862 1310 Citalopram 858 89341 143 88 243 142 79791 169 182 166 326 141 174 113 168 151 105 160 139 113 173 131 835 247 150 164 99 2302 176 143 158 210 214 932 133 127 180 208 92 141 79 176 216 211 209 143 164 149 239 136 185 197 177 144 171 155 215 200 167 95 195 Citrulline 1706 1001 1146 219 1923 417 1375 1407 1022 790 1145 1181 899 1059 1027 1326 205 897 947 2603 4177 3935 4684 981 5024 5259 3414 4209 3969 3792 5332 4287 4265 4507 5556 3621 4526 3601 7726 3939 3616 4280 4438 4491 4375 4939 3944 4507 4949 4591 4587 4409 3402 5962 3927 4207 4926 4330 4475 5653 4409 Clindamycin 82 53 66 90 79 203038 86 92 75 88288 77 105 52 72 152 77 94 128 105 65 65 89 84 41 62 107 75 80 68 85 61 71 87 99 46 67269 57 75 90 80 81 68 71 56 71 67 113 541 96 63 108 158 78 79 99 86 108 107 70 59 76 Cotinine 14904 14718 16105 385 17846 7587 5583 15127 4303 5992 21104 15406 13828 2766 16094 22029 410 3714 12842 10098 12973 19333 13948 3460 15448 50724 16290 99032 11461 12616 14388 12081 10370 11497 11400 9224 23418 6598 18631 16090 1395 10506 1065 13663 15445 4942 13458 10188 3629 141824 13440 14781 501 525 17403 15711 7834 15559 404 1226 890 Cotinine N-beta-D-glucuronide 2887 103 1130 59 2329 71 5961 140 175 202 88 117 107 539 103 103 19 326 1213 1618 28 64 90 36 60 89 42 463 37 37 56 228 342 126 46 79 37 45 33 42 23 41 32 139 50 33 32 181 66 1019 27 42 55 82 47 165 37 27 46 129 79 Creatine 35428 28198 30227 3265 19872 3074 19888 29414 24284 24415 29525 20077 24589 16352 25817 24317 3909 17027 17111 28983 2415 5215 9460 395 7568 4677 4533 2670 6084 4941 3958 2810 4724 2906 2598 2866 2656 4070 2470 2615 4482 6795 2970 3409 5337 2917 1717 5360 3813 8180 2812 3857 5113 2540 1703 3287 4310 2781 5492 2596 4900 Creatinine 842 999 791 237 486 248 902 581 666 2254 1679 641 913 353 25084 764 298 447 1061 1278 10906 19383 23748 3620 14263 17126 23214 20424 16154 16657 27015 14357 27027 18029 18830 17312 17307 19262 112193 18777 17154 16273 22666 26027 14519 29231 25071 24415 28628 20370 26672 26458 15411 22006 16004 17376 21187 24516 18125 24086 21698 Cyclobenzaprine 317 168 131 110 133 95 11812 87 137 96 112 182 157 138 137 192 100 108 138 145 93 124 84 128 224 76 71 529 104 137 144 67 122 141 90 171 107 128 203 107 170 193 146 121 122 120 94 92 156 114 134 115 118 126 102 84 79 176 124 105 100 Cystine 1681 2432 1625 305 1794 1034 1938 1508 2262 2501 2105 1813 1952 1459 1571 1561 117 1328 1054 1548 609 855 777 336 144 700 588 830 693 589 1042 882 719 774 884 865 896 790 1042 795 616 773 863 652 763 705 655 1131 879 1430 731 744 1095 827 726 692 1009 788 842 839 716 Cytidine 2703 1130 985 66 340 115 224 438 428 659 1534 476 1540 1182 316 229 144 205 173 238 59 47 51 38 330 65 60 82 69 68 83 56 80 79 65 69 90 45 272 56 78 78 79 60 271 37 46 59 46 51 99 73 69 60 88 50 70 75 55 45 88 Cytidine 5'-diphosphocholine 3339 2545 2674 114 3354 1021 2367 2694 3959 2570 3533 3559 3619 2405 4895 3532 152 2243 1432 4070 172 312 470 137 4642 421 480 312 228 588 352 410 404 233 115 243 191 463 167 158 286 516 197 433 183 319 868 309 224 811 338 226 640 213 292 230 468 658 744 208 341 D-alpha-Cyclohexylglycine 3790 2255 2208 81 663 124 901 2810 990 16248 849 927 689 1126 3973 793 79 3057 839 2527 2631 761 3582 649 3152 3383 3387 3074 3094 2084 25236 2281 4044 3372 2281 3486 3804 2618 11579 9718 1720 2778 27108 3830 2370 10073 2474 13502 11601 3820 3487 14038 11954 3017 2600 2481 4922 3565 9592 11212 2529 Decanoyl-L-carnitine 482 2214 225 60 515 51 2223 1412 2057 1473 1327 150 1632 414 574 625 103 684 705 2011 6941 30217 19542 4395 17488 19710 11523 9716 12279 4222 17886 37101 9858 36517 14540 17798 21424 17022 15273 19386 4998 23745 13182 14233 25936 13608 150646 11075 17509 4257 60940 45369 428747 6331 12050 34987 6272 8009 26614 10673 13960 D-erythro-Sphingosine-1-phosphate 209 197 214 154 231 150 257 245 157 195 168 94 364 126 177 117 100 173 137 272 1333 2101 2202 348 2244 2988 2608 2668 1687 2298 2380 2159 1838 1626 1990 2168 2763 2561 1775 836 557 881 735 725 711 872 557 1479 832 1039 978 848 747 749 593 841 752 785 3255 698 3121 Desalkylebastine 379 455 316 537 5613 477 465 393 8645 284 351 290 459 462 367 417 458 259 4874 366 514 511 360 322 271 1034 338 313 361 378 435 529 339 434 526 648 339 258 563 433 324 295 397 395 586 289 284 392 205 447 600 273 407 592 333 370 408 533 350 334 416 Desmethylcitalopram 691 42435 109 109 126 97 44072 115 146 109 317 168 100 125 155 158 123 111 214 148 191 129 805 198 168 67 102 2678 197 136 200 165 149 778 108 148 87 222 155 174 134 107 111 157 207 162 131 122 119 143 129 147 119 115 80 121 159 128 152 133 136 D-Fructose 5140 5346 3317 2034 4724 1501 6651 6264 5491 4120 4522 5915 3763 3229 7891 5785 1733 4188 3135 7697 5899 4731 5026 2569 4222 4489 5017 5202 5075 6083 4412 4760 4639 5419 6179 5711 5566 5142 7102 5473 4684 4942 5449 4508 5226 6347 4417 5616 5757 5878 5560 4944 4710 4478 3571 4729 5629 5109 3378 6137 3859 Di(2,6-dimethyl-4-heptyl) phthalate 3255 5928 11322 1615 4849 9869 5141 26078 6729 4935 4540 6428 3510 3847 3546 29328 421 3664 4881 2460 3952 8591 2757 1401 4837 2377 4599 2364 3653 4616 4439 2899 4685 10883 5529 4305 4347 3744 26136 18322 3214 3110 3582 2834 2879 3416 3258 2540 4692 4179 23116 3210 2982 3163 3385 4991 10079 3165 3151 4209 3637 Di(3,7-dimethyl-1-octyl) phthalate 3003 3177 2798 548 2987 5552 3096 3381 3065 3312 340 3033 3024 789 3223 3189 579 3005 3251 2873 3548 4980 12301 680 3675 3337 3340 3388 3386 4170 7188 891 3444 3564 3384 3316 3499 3651 4222 3504 3439 3346 3115 916 3146 3407 3494 3094 3702 862 3701 3154 464 3265 5577 3705 46809 2669 3308 3150 2783 Diazepam 36 23 18 14 34 32 188 18 424 32 27 23 14 18 28 32 9 28 18 19 19 28 10 18 9 23 2038 18 5938 19 10 19 18 14 14 18 23 23 19 14 14 19 14 18 9 18 19 18 18 18 10 10 18 23 18 28 18 32 34 20 Dibutyl phthalate 6454 7222 7116 1260 7237 5402 8922 8284 6228 6424 6724 5964 5796 5204 8391 5999 345 5861 5267 6521 5324 5340 5758 988 5373 5165 4846 5367 4972 6192 5651 4727 4428 4730 5166 4862 4958 5203 6072 6998 5185 4385 4862 4551 4979 5358 4835 5482 4815 5471 5634 4998 4801 6983 4879 4771 4696 4830 10038 11153 6209 Didodecyl 3,3'-thiodipropionate 9699 12703 4923 3190 10085 21554 11449 14694 13369 16473 4658 8928 17565 14291 10385 8525 1032 11615 17199 4227 13445 26204 5858 6587 18994 17772 17593 8664 26711 25979 11154 2474 7259 5674 18548 11796 9632 7503 18880 5033 9059 19467 9218 4469 8117 9548 13452 18540 12843 23329 14145 13231 4775 14258 19433 27198 12962 14693 16630 16674 12089 Diethylene glycol 1136 1534 1647 318 2588 1321 1574 1639 1461 1531 2042 2382 2558 2115 1853 2159 219 2302 1624 1883 8203 5911 6927 1685 5547 5785 6089 5277 5000 8715 7342 5182 5098 6961 5026 5997 5115 5638 9027 5531 4518 4986 6639 5818 8753 8529 7842 6525 7431 5443 4963 5618 5297 6304 6234 5675 5323 5083 3224 6528 6337 Diethylene glycol monoethyl ether 1236 920 757 500 668 1804 666 1056 627 750 929 716 608 559 922 557 402 457 713 442 5191 4919 6105 2789 5204 4793 4151 4815 4749 5361 4721 3413 3708 5007 4486 5305 4719 4349 2853 4685 1099 4374 4829 4985 4616 5228 4696 5929 4729 5504 4315 5451 4943 4635 5028 4348 4399 4384 522 4436 494 Dihydrodaidzein 15047 15488 14007 6028 14609 13236 18840 16533 15646 13402 14933 13826 12053 11136 18936 12912 592 15053 12622 12542 15500 12649 32588 6732 12289 13124 13907 14112 13515 13965 12763 12393 11726 12969 14867 19570 13163 11796 29449 15973 14855 14043 12960 11516 13226 14758 15441 13993 12726 56511 14448 11976 10847 14316 13002 12658 11853 14366 20782 27349 16031 Dihydrosphingosine B 450 375 273 1104 427 2588 660 306 551 361 180 230 480 217 169 177 54 272 208 631 59 74 48 24 122 70 60 126 97 82 43 34 43 44 57 43 48 39 75 40 52 65 30 34 30 54 48 54 40 49 34 30 54 67 29 72 39 34 89 39 62 Diisopropylethylamine 19318 19709 15408 6032 17619 35648 7215 19234 7012 8951 11724 10300 10487 4146 19138 17204 280 3106 10055 8498 16934 12848 13461 3048 15056 15725 11273 6924 13849 18911 14274 10344 5823 12266 13840 10251 13884 4674 16661 14122 3415 14283 2986 8247 9627 5509 9858 11232 3470 10431 11973 12106 14224 19333 15849 14152 8679 13958 16643 16338 3020 Dimethocaine 79 152 111 67 114 92 98 81 97 116 106 105 138 88 166 113 123 101 85 99 110 97 152 68 101 124 102 192 126 81 154 137 115 130 150 206 81 169 4616 117 108 115 195 111 124 137 108 109 110 99 124 142 98 164 129 114 108 107 107 65 151 Dimethyldioctadecylammonium cation 7701 7525 4799 1874 5490 10892 6828 17513 5719 3903 2313 5126 4949 6097 8720 8725 451 5631 5843 4006 4390 5764 4375 1413 4762 3444 6636 2458 4857 8703 10151 2611 3202 4671 7060 3019 6013 20360 4737 2138 6956 4834 4311 3072 4446 4735 2861 3852 5959 2295 5392 3931 2364 5223 4080 9374 14625 5818 7271 4875 5700 Dioctyl Phthalate 18210 21888 21658 5892 20508 17196 22598 25423 24464 17990 22174 19801 20811 14383 22002 15535 1431 16225 17153 21871 11079 14578 11699 5996 14485 13354 12480 15166 14335 14372 14808 10954 12526 11415 11484 11388 12566 13780 14713 12935 15425 11616 15020 13068 14042 13279 11325 14574 14868 14913 14215 14712 11290 14643 12373 11531 14202 9954 12039 13190 16270 Diphenhydramine 189 137 140 190 2438 109 205 106 3598 116 260 168 121 128 107 244 136 67 1199 107 151 171 221 113 308 316 88 102 115 114 138 92 136 106 217 163 97 165 204 121 88 140 133 128 171 101 117 123 114 160 253 106 121 194 169 96 170 164 159 90 117 DL-2-Aminocaprylic acid 170 75 126 76 100 51 76 82 80 130 107 95 89 103 555 39 90 121 82 160 98 138 103 419 2189 366 458 721 125 244 91 183 236 439 335 183 232 84 3780 367 229 233 217 84 180 271 169 412 279 616 98 98 68 90 243 1086 410 726 180 709 119 DL-2-Methylglutamic acid 219 37 70 23 191 18 414 285 46 42 46 37 18 65 81 27 14 37 455 153 3103 3127 3155 1838 2628 2809 2924 3554 3347 2642 3743 3902 3000 3399 3409 3588 3539 2669 3353 3365 3243 2980 3900 2754 3187 3962 2020 3335 3211 3273 3287 3559 3356 3358 2950 2890 3298 2804 2091 3501 2409 DL-Indole-3-lactic acid 173 595 4024 89 276 185 415 916 1050 358 3016 461 1168 734 486 2248 98 190 610 1834 410 12784 2626 475 1653 1420 1139 1919 3078 2102 1059 1489 3213 2282 10893 1068 3745 4536 1552 10553 972 4937 8556 3919 1984 977 725 2741 1657 2337 3948 7770 4076 19518 3021 15319 7152 5749 10710 5049 268 DL-Laudanosine 139 242 181 2147 181 120 138 120 503 87 280 142 187 132 38671 134 213 181 210 304 147 120 142 171 140 144 180 133 154 145 105 261 103 124 176 108 181 160 143 114 138 175 163 118 160 141 174 182 152 154 111 121 96 108 157 173 97 106 132 137 89 D-Pyroglutamic acid 18585 11852 13151 2757 13837 4600 13667 11372 11108 13964 14593 12728 11433 13483 15526 10593 2642 11352 8910 16417 26866 30622 30980 8336 20263 28954 26331 28630 31339 25674 29183 33162 33266 36120 28484 31695 35059 27423 31252 33765 27607 31271 32946 24207 34009 37927 21519 35832 32878 39418 33959 29350 27462 33690 25472 31545 27384 27967 26250 37527 27695 epsilon-Caprolactam 161 353 186 78586 176 244982 147 136 270 642 140 282 138 190 202 131 186 139 213 223 296 222 202 119 139 247 206 170 157 202 255 207 176 178 158 234 167 122 163 226 258 101 275 172 178 216 258 144 151 246 181 158 268 144 149 255 148 207 231 134 178 Ergothioneine 573 293 1372 146 506 133 661 522 449 558 430 246 522 600 310 376 134 548 1031 479 151 206 243 175 192 247 172 229 90 231 270 149 153 211 135 161 174 208 129 93 162 184 144 237 178 101 184 266 121 212 140 157 199 89 113 226 123 122 178 123 193 Erucamide 100402 60674 191482 5046 46459 72638 23799 73164 393347 109267 49097 37458 33480 62870 56150 29199 4724 79626 24497 249916 240202 376710 43559 48642 184203 99575 70336 107388 133706 27248 56405 52630 41093 131290 105692 94112 190997 21508 149120 15058 45040 308106 47561 135096 185759 49706 110579 60220 71817 176646 71428 254997 154137 104638 145978 54700 76346 115703 184441 275025 267925 Erythromycin 128 175 793 207 201 590 155 125 126 206 136 123 135 441 182 1838 80 101 534 371 126 219 854 215 331 103 338 576 251 265 58 8135 149 118 101 144 115 95 514 290 97 125 282 93 86 5668 1231 612 919 125 133 597 187 210 124 157 177 580 1013 86 107 Ethyl imidazole-2-carboxylate 968 510 804 393 375 152 663 335 4293 4696 1407 3575 544 369 16436 3739 299 299 606 509 379 4034 1144 550 268 609 608 328 1037 408 4262 488 4083 670 8697 485 3407 314 22386 1122 593 648 863 4344 261 1769 4262 3816 4100 3573 947 3820 388 4443 1091 502 431 310 358 4533 522 Ethyldiethanolamine 782 605 1041 186 1073 268 719 4043 552 469 308 1021 635 826 391 383 86 1893 313 314 212 706 343 147 483 167 228 1053 517 370 221 172 198 205 458 323 195 345 767 733 363 2156 325 1719 221 308 791 256 647 1131 328 233 203 1846 558 361 222 311 355 233 281 Ethylenediaminetetraacetic acid 5106 1791 3119 64 3425 2764 9390 5463 2483 2518 2586 2850 686 2974 2996 2197 74 2349 10717 3624 80797 78845 70511 28983 65036 64237 68443 85325 83031 64092 88857 94254 73629 82305 87726 88180 84401 65075 81662 85681 72019 70789 96094 71169 74749 97646 50632 79056 75215 75829 77573 84096 78200 81257 73276 69627 77878 67866 48002 84926 57587 Ethylhexadecyldimethylammonium cation 4401 1346 1196 329 13254 2816 7206 1877 1221 145922 1252 1301 2208 1690 1344 4227 44 2231 1343 2058 2586 2394 7720 384 1628 689 45908 1721 1677 1353 4099 916 1974 1320 1258 1229 1817 4424 1852 11866 886 4117 1694 5277 1282 1530 1449 1876 5897 3784 1798 1831 1236 1588 2846 3120 15892 1986 1471 1342 1271 FAD 3075 2817 2862 238 2422 1831 1924 2586 2424 2861 3101 2721 3402 2204 2753 2307 107 2397 1416 2844 86 288 256 29 682 189 360 154 100 504 191 147 300 131 72 97 85 315 65 97 113 451 90 234 94 129 545 186 137 501 134 110 353 139 157 127 169 336 406 121 239 Fosamine 483 171 166 95 259 455 443 344 368 178 814 688 476 865 321 627 44 615 1038 635 5081 3717 4316 850 3502 3342 3610 3041 2891 5133 3650 2946 3199 4001 3273 3363 3068 4126 4091 2995 3403 2964 3597 3414 3675 3800 4365 4596 3904 3485 3695 3568 3284 3190 3264 3200 3044 3278 3508 3788 4536 Gabapentin 197 166 209 165 171 235 4850 210 4527 248 185 276 168 195 60170 521 218 204 535 647 163 201 179 218 171 199 3337 107938 222 179272 281 342 142 199 7989 221 218 230 391164 246 186 214 212 194 190 163 204 181 218 197 152 194 159 200 215 2498 179 242 446 188 198 Gabapentin related compound A 117 99 129 74 124 81 368 132 134 113 137 82 132 133 1494 66 90 99 86 65 100 87 126 94 113 183 76 1371 129 1824 103 146 97 130 66 131 142 142 4649 103 119 155 126 96 134 156 120 120 195 96 145 112 149 137 114 94 130 163 99 98 74 Galacto-N-biose 254 242 331 61 262 93 277 211 242 284 280 232 173 298 263 205 62 178 228 278 60 117 121 42 33369 71 187 108 94 154 174 103 118 94 198 90 104 89 473 128 98 127 100 86 56 91 146 165 99 110 84 69 118 122 118 108 84 122 138 113 153 Galactosamine 84 88 79 46 93 55 113 123 114 105 97 90 102 65 74 172 82 89 84 88 64 50 55 66 79 155 71 94 84 102 140 84 42 56 70 48 46 64 61 37 89 51 65 75 56 70 90 88 60 45 50 74 73 83 69 73 74 79 74 66 90 gamma-glutamyl-glutamine 1474 601 1005 63 793 418 751 986 910 1231 643 733 1742 672 1188 671 46 973 745 1073 340 495 566 122 342 402 379 353 431 397 513 741 476 679 496 422 432 450 524 327 365 548 324 315 543 524 404 506 400 767 465 428 543 603 488 500 400 498 771 505 509 gamma-Glutamylleucine 4097 3601 4468 751 4588 977 2820 6786 3538 4435 4618 5311 4016 2754 6164 3729 708 3148 2661 4562 266 379 479 234 1068 325 663 469 380 931 403 410 651 315 387 432 315 498 530 307 332 663 292 486 251 478 1025 372 576 966 431 331 668 371 408 400 324 698 976 369 522 Glufosinate 5256 3868 3273 75 305 74 754 333 626 1798 1695 199 318 2272 2505 230 66 594 462 4027 20569 5629 24777 1825 16544 2541 1376 1111 1437 2853 5585 2207 3972 898 4415 445 2153 4100 4451 2751 19856 3249 25892 9804 27278 16184 2147 10710 11206 60319 27131 16968 890 2613 21241 4755 8636 6253 4408 39162 7589 Glu-Gly-Arg 2545 2010 2041 151 2066 1360 2225 1653 2327 2167 2437 2688 2530 2033 2253 2488 120 2516 2009 2134 159 217 253 108 20230 136 237 155 98 308 178 187 270 115 134 187 114 261 95 107 109 233 127 154 146 132 350 94 159 417 148 252 304 154 112 152 205 204 299 144 162 Glutamic acid 33311 25323 22065 2330 28745 7518 27553 20611 26474 26790 23960 26449 26518 17396 23238 21139 1591 19598 17394 27609 2523 3066 4387 676 50831 3632 4535 3644 1877 4921 3183 3034 4501 2742 2225 2940 2707 3471 2173 2410 2026 4460 1951 3291 2627 2217 4845 3125 2621 6228 2854 2322 3373 2488 2501 2553 3473 4889 6157 2384 3783 Glutamine 12936 8715 8808 2245 9260 3295 9979 8478 8347 9757 10001 9363 8343 9964 10552 7763 1893 7961 6428 11491 20430 24039 24129 7158 15383 22083 19947 22030 24262 19921 22463 25682 24963 26903 21851 24191 26464 20712 23998 25992 20915 23513 25084 18690 25423 28907 16953 27247 24539 29420 26020 23084 20768 26316 19744 24282 20657 21225 19376 28646 22324 Glutathione (reduced) 172 104 269 97 155 128 158 186 523 420 130 245 181 127 742 234 64 323 135 126 216 238 277 114 40333 267 550 222 199 485 350 236 404 205 148 251 166 379 168 146 207 414 183 208 182 177 529 227 165 495 207 170 391 209 203 229 247 503 304 193 155 Glutathione, oxidized 52 82 68 115 66 90 80 85 179 159 81 194 146 85 404 132 62 143 70 57 176 242 314 180 3459 189 978 253 157 1672 262 304 382 195 139 223 114 404 145 129 196 550 147 243 148 164 2377 282 208 712 180 227 455 245 226 281 287 651 912 214 173 Glycerophosphocholine 1326810 973460 1220758 257656 1388321 402596 1018402 1060951 1166347 1253528 1243983 1050119 1232047 1030478 1372989 1109726 256418 1176295 885486 1295117 103257 170223 198702 29049 519875 170147 221056 130702 71854 239678 137505 125267 247310 81571 59361 99670 64903 185000 54764 61044 88040 245808 69182 213822 90604 71033 286665 125543 92691 323764 132729 73949 235059 95379 102652 97143 161627 261989 314531 96227 167743 Glycocholic acid 7405 5771 2852 984 5577 4085 10052 3266 6432 4419 10686 8548 10642 8225 4680 1799 341 3643 2711 1587 12212 270 454 333 897 993 782 1670 440 2690 356 338 171 193 499 241 1102 335 1333 175 293 346 478 668 719 228 217 404 321 3513 182 319 830 195 196 517 408 224 630 360 1085 Glycodeoxycholic acid 49738 90198 81509 3152 53386 16535 200289 31420 28929 19588 109281 62274 116867 49461 13167 9052 1057 16029 19515 15369 146149 4336 22269 1979 10766 24159 20613 30429 1924 18348 3193 15805 2440 8966 9024 14345 21492 17163 25456 3383 4527 2586 6152 8472 11901 10429 1679 6450 20200 54768 1929 6631 19852 4550 1881 14005 24652 5516 8616 9636 23001 GMP 566 507 651 67 503 456 930 661 1533 325 410 859 449 515 1445 589 53 1022 688 772 42 101 87 20 1715 79 92 60 55 184 74 70 100 42 36 64 32 98 55 33 60 100 23 103 54 41 157 56 41 96 61 41 94 46 51 45 51 130 138 51 60 Guanidine 453 371 372 461 540 330 379 450 545 314 354 369 337 425 464 510 237 582 272 317 505 327 437 391 387 221 454 549 369 425 506 416 396 970 422 480 335 322 1681 339 332 534 479 371 451 417 489 365 360 522 329 2097 358 372 342 507 434 518 298 430 1364 Guanidinosuccinic acid 1927 3439 2526 152 1362 618 1611 2227 3747 4401 3398 2575 2860 1531 7340 2143 119 1360 1885 2019 198 300 455 103 280 289 366 298 166 459 354 246 508 329 774 192 201 359 2323 234 170 390 184 386 169 230 517 270 195 632 225 207 414 338 351 260 321 439 472 317 289 Guanine 2130 3938 2811 330 2764 537 3967 3650 2499 2062 3203 681 2922 1833 2673 1941 190 1998 792 2788 87 135 149 98 141 126 121 185 138 110 131 137 106 123 110 84 123 108 116 131 116 137 135 92 131 163 113 119 159 128 122 149 115 132 200 104 104 156 184 105 124 Guanosine 8186 3184 3316 1480 3233 1820 1848 2870 2715 2627 3691 2349 3878 2814 1485 3284 2245 2064 1812 3243 60 62 49 68 369 44 68 39 54 102 64 47 48 48 67 53 46 58 55 40 44 76 82 63 38 56 132 53 48 82 84 48 64 60 47 45 34 53 184 34 131 Heptadecasphing-4-enine 14555 14815 12902 12415 16140 56326 15837 16069 16956 15020 11767 11163 11654 13093 19062 11025 981 15511 13490 12445 4604 4051 3703 1176 3908 4135 3934 4170 4038 4677 4296 4426 3551 4308 4318 3672 4070 3782 3509 3564 3554 3584 3901 3890 3826 3755 4523 3598 3613 4985 3539 3775 3468 4287 4088 3568 3591 3677 3338 3358 4818 Heptadecasphinganine 324 848 2520 1071 412 1025 440 356 397 580 408 753 392 575 418 703 184 1670 403 323 782 346 348 134 469 857 368 263 404 540 426 424 441 426 560 313 229 2040 2146 869 341 376 424 556 303 761 853 1140 830 538 328 1221 444 488 308 404 615 905 730 699 5005 Hexadecyltrimethylammonium cation 1267 1948 1409 851 794 56362 1255 1813 2481 1836 1126 1322 1618 1611 1154 1412 190 991 2256 552 2278 3565 2839 970 4272 2605 2064 2942 3480 3231 3057 1365 2063 1454 3010 2601 1557 2585 2277 1871 1588 5205 1040 1400 1210 1573 1133 1678 1858 1055 2480 1829 1401 2410 2557 2934 2489 1520 2144 2334 1234 Hexaethylene glycol 14144 20354 21986 766 150544 10503 11034 14982 15527 12547 19204 19555 15012 15308 13844 17745 457 10563 13050 14467 9087 10140 9986 348 9033 10675 9811 8615 11258 10318 9886 7949 9291 9480 8483 9839 9416 9392 17961 11712 8568 9713 10406 32019 24012 9194 8905 12510 11270 9648 12695 8579 6320 10189 8296 9051 8867 9903 66947 8310 66712 Hexanoyl-L-carnitine 2045 2956 812 128 2335 155 3561 2464 3182 4413 1989 432 1975 1196 6378 1061 149 2083 2350 2448 3464 4150 5298 961 3770 4071 3722 3538 3033 1867 5333 5969 2862 8669 3411 4125 4788 6389 1174 3349 1766 4368 2278 2392 4512 2424 12467 2719 3318 2001 7806 6389 106357 1798 2220 4315 1956 1428 4673 1659 3071 Hippuric acid 299 866 318 381 452 223 594 580 297 257 614 356 372 321 3064 362 155 173 185 266 2480 520 677 233 192 182 2526 2234 194 172 554 289 431 1969 2900 243 1055 562 63264 323 599 597 3128 977 3103 4776 608 6734 2358 2804 418 570 845 934 2454 2765 1668 277 2775 2694 688 His-Ala 571 396 545 83 523 148 319 314 743 366 454 507 328 356 422 599 56 360 266 489 746 344 502 122 975 527 134 710 485 173 464 517 207 363 492 457 476 125 465 395 212 189 427 639 815 478 220 558 377 289 262 595 153 447 210 491 910 202 171 534 341 Histamine 639 501 592 453 649 309 716 172 1763 321 1020 1352 551 863 2136 837 545 526 319 474 148 195 95 126 87 144 156 125 77 184 74 108 125 128 152 146 215 231 98 176 109 112 86 186 150 200 201 158 133 181 120 152 156 130 120 167 140 133 161 182 178 Histatin 5 3374 1925 2127 243 2669 2139 2384 3285 2448 4972 2970 2421 2392 2153 4290 1854 99 2797 2737 2739 2441 3924 1526 469 2522 2614 1966 3596 2509 2389 2807 2256 3927 2564 2451 2353 2480 2810 2443 2636 2441 3141 3054 2493 2814 2586 2014 2619 2615 1981 2637 2963 2747 2685 3055 2179 2618 2459 3070 3122 4014 Histidine 2693 2556 2606 252 2861 592 2021 1478 1804 1512 2851 2370 2920 1649 2602 2106 163 2252 938 2575 1963 2888 2687 283 3116 3449 2366 2658 2531 2812 2749 3291 3119 2756 1861 2554 1875 2546 2618 2562 1778 2785 2437 2203 2829 2911 1681 3142 2620 4222 2695 1365 2646 2071 2100 2618 2489 2253 2827 3361 2283 Homoarginine 1502 1754 1730 304 1700 1619 1460 1446 699 1361 1481 1201 1723 1610 777 1710 172 1849 993 1112 3068 3861 3467 617 744 3351 2511 2959 3049 2502 3472 3133 3549 3419 2758 2959 2714 3180 2906 2924 3065 3148 2828 3462 2910 2940 1905 3865 3466 4054 3722 3073 3249 3580 3158 3187 3158 3054 3180 3683 3164 H-Pro-Hyp-OH A 102 121 87 51 98 86 134 103 108 117 91 92 89 75 171 127 67 88 97 116 534 378 448 140 665 541 214 407 504 319 655 383 883 670 3459 454 774 329 9403 549 487 436 264 340 358 468 321 614 273 326 445 557 338 566 261 605 415 340 277 370 525 Hypoxanthine 109095 106273 101414 2440 94698 2702 68576 99631 84194 120603 89518 100880 74531 50863 52517 70711 8431 67589 51688 80300 5082 3536 8583 3191 6381 10375 7956 7011 3779 4381 7279 2701 4938 3733 5207 7972 10682 10013 4184 684 760 507 2816 2598 923 2208 752 3444 2406 2964 1690 3377 3035 2290 1043 2463 3095 852 16994 2993 20683 Ile-Lys 1225 1658 1325 575 1355 843 874 1051 1432 1459 1773 1469 1681 1019 1418 1326 180 1089 746 1302 329 462 479 176 3773 315 574 445 401 583 411 693 527 419 1079 329 486 346 1459 276 336 556 295 560 374 357 702 442 485 565 398 352 540 402 457 305 400 542 479 317 385 Ile-Pro-Lys 2285 2212 2174 552 2148 1652 1998 1851 2036 2061 2458 1986 2150 2072 1885 2058 341 1987 1530 2490 616 770 687 344 4833 763 697 769 801 1602 1540 777 858 723 2540 632 648 714 3677 705 582 893 653 678 632 575 1846 667 774 1844 720 846 613 689 747 574 744 1516 1635 737 842 Indigotin 1148 809 676 96 456 263 512 1064 2529 113 1874 197 518 231 382 229 105 201 296 135 166 756 877 72 215 168 109 106 324 549 1156 119 148 132 369 290 346 150 79 813 107 123 152 107 133 262 125 138 165 114 3247 132 118 177 329 315 567 107 143 140 94 Indole-3-propionic acid 287 106 215 115 178 67 101 121 166 204 177 217 142 77 186 178 251 383 133 131 123 550 399 238 586 371 508 440 362 236 593 262 743 429 247 149 651 236 386 403 861 880 982 690 283 677 2234 1316 799 497 527 959 283 1170 1249 736 1135 2125 1052 1141 645 Indole-6-carboxaldehyde 504 337 361 73 179 94 457 357 204 309 191 377 318 295 625 230 57 267 234 432 3728 3104 3191 1376 3139 4378 4000 4786 2657 4868 3307 3060 4408 3480 2494 4363 3802 3316 1538 3961 2670 3742 2910 3456 3433 3708 3763 5288 4764 3816 4690 3730 3279 3715 2876 3096 3841 3922 3530 4319 5365 Inosine 85138 69757 62777 15896 62372 19260 70063 63330 49058 70946 66330 59274 69754 42072 60502 54267 11076 42910 37269 70366 671 411 659 274 964 450 497 510 372 780 352 362 519 314 365 487 377 512 560 263 335 272 291 321 543 359 1599 410 361 404 517 359 387 396 399 336 365 418 1210 289 1548 Inosine-5'-monophosphate 1303 818 1028 146 767 729 1920 1181 3839 544 633 1697 533 582 3848 1008 87 1509 1163 1198 69 83 108 58 491 97 174 101 53 154 84 110 174 54 78 90 63 143 63 60 54 127 53 124 67 67 187 92 64 197 84 58 146 68 98 79 95 189 226 101 144 Isoleucine 3156 1611 2424 354 1891 414 2043 2056 1876 2321 2530 3281 1634 1423 3506 2017 369 1578 1635 2628 4375 5738 5230 1909 4459 4604 5012 8062 4438 8547 6237 5057 8146 6097 4294 8974 6117 6103 5989 5414 4223 4872 4054 5152 4951 6863 6039 6218 6258 7938 6397 5030 4584 4412 3572 4511 4979 4321 7494 5356 8322 Isovaleryl-L-carnitine 1547 1518 7892 156 415 118 2119 2138 932 2423 2052 982 1614 659 5549 1094 369 1586 1694 4037 4017 2729 5804 830 4595 5351 8491 7081 2802 7022 8882 12015 13533 6913 5137 8487 7894 6328 16363 7057 3379 3157 4374 5751 3595 10997 6848 6964 10580 7083 5915 13441 20068 5339 3297 4225 4696 3952 4878 3898 5172 Ketamine 369 777 432 757 458 6567 557 368 995 747 574 499 408 438 1036 593 93 501 462 508 1999 1802 3335 364 1560 1056 1715 884 920 2344 919 466 843 780 1827 1856 794 992 3288 827 587 858 1774 1504 971 2690 2332 1792 1551 2702 1995 874 875 874 1563 1579 1557 1062 335 1914 430 Kynurenic acid 65 164 234 24 75 61 94 103 88 85 128 94 47 80 853 65 24 52 70 154 158 219 313 56 123 218 184 213 198 69 536 172 228 184 454 338 192 167 3378 157 121 156 122 390 116 280 156 239 201 172 261 222 134 205 82 103 117 220 127 188 259 Lactose B 8842 5464 7588 2014 5902 9288 7123 6263 10294 5223 5343 12241 4850 6940 7708 7771 793 20764 9822 7026 1930 3092 4094 749 47453 4211 13909 1853 727 19258 2231 1545 5952 755 861 1598 639 6174 2323 694 2360 8998 924 6057 831 609 26558 1574 1576 3580 3418 580 6048 701 3131 1569 2091 10089 16977 862 4598 Lamotrigine 10 285 20 15318 10 10 20 20 10 20 41507 10 10 10 14 208 30 20 10 14 10 21075 127198 10 10 10 10 10 10 10 10 10 133286 20 10 10 10 10 186 10 10 14 10 14 10 20 14 10 10 10 10 10 10 20 30 10 10 20 L-Arachidonoylcarnitine 46450 15477 10874 258 5784 249 53410 8122 7627 17203 7171 6324 11290 3930 26159 4200 169 13980 8925 21601 370 334 481 178 227 425 485 408 173 309 575 243 214 270 374 367 449 340 197 338 152 403 343 187 186 359 296 408 292 208 364 316 368 186 277 238 222 273 412 220 253 Lauric acid diethanolamide 150 582 132 52 111 125 171 159 230 278 441 239 571 190 334 89 27 89 171 89 73 109 639 193 611 97 139 124 247 274 172 73 539 144 2809 61 102 185 163 176 176 164 107 356 98 116 124 67 146 121 154 118 110 157 100 315 195 79 181 101 100 Lauroyl-L-carnitine 584 2774 335 149 408 89 3577 739 3655 688 2354 164 2902 203 789 225 114 3777 2625 2741 607 3400 2820 667 2627 3301 2314 2249 2420 420 3101 4238 556 5374 2404 3076 3628 3678 3133 3814 541 3053 2659 2680 4048 3088 17470 3032 3288 709 7242 4656 36589 763 2530 5046 557 2338 3530 3005 2678 L-Citrulline 1102 1324 1155 564 1028 1412 1716 1373 1183 1051 1276 1494 1012 1211 828 1369 327 1343 1675 1252 3394 2916 2499 2001 1707 3148 2299 2857 3319 2345 3026 2973 2406 2757 3057 2960 2978 2593 2780 2929 2876 2436 3028 2856 3010 3115 2467 3517 2791 2169 2689 3278 2422 2995 3250 3009 3299 2467 2500 3006 2884 Linoleoylcarnitine 80699 108713 52756 52 18044 806 137584 72597 41635 45436 56368 10516 72020 15542 67830 9907 79 79249 63698 94677 3727 4110 5889 84 2875 5395 6270 4399 3694 3140 5873 5258 3235 4447 2992 4956 6292 5218 3374 1989 3015 2946 2570 1766 3061 3196 4395 3624 3108 2389 3301 3360 7247 577 2107 2160 2990 1944 3521 3094 3210 L-Lysine 9537 14001 9544 2599 9126 6625 8159 8540 9246 12475 12413 10130 12974 7877 9412 11427 933 8808 5679 8472 22850 24287 25165 5204 16916 18884 15629 20363 22755 19921 23579 26399 23644 24258 21902 23042 23927 18834 23319 22014 19930 18921 20115 19869 26571 26009 14873 27124 22967 31552 20922 22908 18362 24672 16520 21430 23294 18229 23409 25218 22446 L-NG-Monomethylarginine 2461 2673 2462 428 2249 1727 1959 1738 2144 2492 2805 2094 2604 2351 2083 2397 238 2406 1557 2506 571 679 711 198 1483 585 992 734 798 1604 717 661 795 608 631 712 929 791 576 617 715 769 552 802 658 685 1672 629 603 1115 644 552 821 729 642 668 955 973 1285 667 932 Lumichrome 2109 2259 1948 358 1096 2809 1136 2100 1099 2320 2717 2922 2340 1020 2676 2283 65 1953 1966 2597 313 196 495 73 236 172 169 546 449 175 170 101 239 273 167 261 278 222 2240 163 179 228 219 143 143 202 313 207 117 315 383 195 228 138 122 172 165 260 155 129 193 Maltotetraose 672 184 553 10 256 205 266 172 625 255 229 393 283 342 412 310 10 532 364 395 131 199 293 66 30 240 467 165 82 760 173 202 285 138 73 141 84 262 129 66 155 482 92 270 123 93 1519 178 160 404 140 119 343 172 173 172 277 558 558 140 223 Maltotriose 6169 2927 6152 423 3581 5538 4686 3526 7258 4744 2725 5369 4534 5242 4192 5026 169 9784 8002 3319 1272 2513 3290 1051 161 2556 7397 1896 1134 9257 2305 1972 4547 1398 926 1352 1121 4455 1066 964 1911 5359 1135 3812 1292 1148 15547 1832 1642 6175 2647 1104 5740 1359 2233 1697 2231 6731 9752 1491 2715 Melezitose 294 2182 456 596 809 866 626 211 205 345 1080 182 773 4174 123 8885 97 2303 1742 164 153 216 382 82 43 265 456 263 143 382 297 293 395 167 191 236 122 304 251 162 230 384 231 273 182 219 535 248 200 680 254 134 353 202 181 231 310 485 416 199 253 Memantine 837 3432 3568 409 4122 2154 3777 1550 2845 2404 2016 2766 2224 4788 2371 1166 84 3030 2860 4223 1862 735 1163 188 635 3005 1617 1455 3588 3153 3172 2106 2245 1656 2354 1333 1123 3448 2619 2395 3293 2889 1960 2006 2703 2691 2740 490 2683 2496 3201 2247 219 221 2106 3178 4740 1593 416 202 4376 Metformin 7954 642 385 14223 2487 309 28208 352 517 333 545 3231 206 500 335 244 337 528 399 364 35346 258 288 12109 48152 399 282 133275 286 237 287 247 373 224889 320 156148 256 1455 276 293 403 169 384 308 267 149 246 375 298 217 240 257 269 243 322 513 165 191 407 558 180 Methacholine cation 24155 6339 13773 279 4536 306 9202 14839 7074 15937 6049 6014 5608 5081 34470 3541 273 6569 5209 7765 23119 15474 21436 4064 20034 14992 18632 15953 22398 16888 33505 11435 32390 40193 8697 16771 16660 16106 32421 24602 16265 12794 20299 18966 11794 16434 18545 25486 19420 21934 17362 18875 17501 11933 10514 14371 18914 10898 22665 13961 22557 Methyl jasmonate 427 275 409 223 160 200 225 179 291 163 164 182 180 256 321 306 222 265 244 233 138 353 206 232 257 483 244 196 262 237 447 155 263 248 277 284 277 156 437 374 247 320 366 251 215 263 282 296 305 262 253 252 259 442 320 226 320 161 358 325 535 Metoclopramide 66 113 107 158 123 79 108 98 73 82 122 23063 109 84 92 398 104 97 97 104 112 85 147 125 131 84 101 130 104 92 142 72 63 166 105 3456 81 134 90 118 86 106 114 125 84 117 95 101 108 105 130 123 117 102 73 264 91 124 122 136 140 Metoprolol 70 118 224 113 27537 71 88 72 83 77 75 151 70 94 99 90 80 93 95 75 320 104 91 84 94 3183 75 85 76 256 96 71 97 89 68 111 90 72 204 122 96 62 76 84 94 70 84 75 78 92 67 86 89 65 95 70 100 116 80 72 91 Metoprolol acid 91 148 137 126 2058 138 111 83 79 149 135 112 97 93 522 110 109 156 59 97 5319 117 216 129 83 9731 116 118 90 83 99 129 88 106 550 163 108 79 31994 64 81 148 87 115 158 104 93 151 66 180 84 114 103 85 117 137 97 114 175 115 100 Mono-2-ethylhexyl phthalate 282 460 348 259 362 358 480 518 2293 388 298 331 2494 436 323 637 457 531 290 375 408 418 269 458 401 510 324 279 337 251 401 311 243 457 350 452 405 475 551 337 266 389 285 244 302 252 401 396 310 428 466 436 300 505 409 429 364 428 462 333 2978 Monoelaidin 17536 10830 15991 358 23961 1568 21423 7821 9214 9975 10006 7446 17174 4304 4154 9787 728 5802 7998 18712 85 89 86 118 110 85 77 78 92 85 61 121 91 101 94 81 80 77 80 59 88 75 71 72 49 73 76 79 77 82 91 57 96 85 72 98 76 48 91 86 45 Monoethyl phthalate 6660 6566 4727 2869 6025 6038 7031 6117 8132 5777 6669 6169 5576 5773 7933 5380 846 7038 6276 5598 8561 6371 20024 3657 7062 7413 7434 8155 7725 5902 6775 6530 5573 7031 8209 11745 6906 6423 24279 7831 7939 7247 7547 5730 7533 8298 8519 7626 6794 39144 6861 6840 5448 6718 6951 6380 6085 7848 7319 12533 7736 Monoisobutyl phthalate 2139 2222 1111 398 2224 2052 2214 2099 2318 1916 2001 2088 1977 2082 2283 1976 154 2257 2235 2019 2705 2305 4429 515 2662 2626 2297 2324 2389 2218 2335 2122 2069 2218 2630 3089 2410 2164 3943 2639 2283 2318 2247 2142 2355 2527 3099 2335 2306 7367 2120 2318 2021 2269 2240 2418 2135 2907 2461 3405 2861 Monoolein 262 346 279 290 207 3219 2525 231 1444 2539 226 2620 2557 256 211 2553 148 186 2581 2299 350 2466 207 240 2578 278 238 341 264 2897 227 2504 2520 2737 332 2568 270 2688 2394 415 332 255 264 222 2425 2487 246 306 2533 192 332 2419 167 312 2526 219 2458 260 252 2382 2347 Myristoyl-L-carnitine 17384 16503 6691 324 5207 545 34339 13513 23282 8093 12569 3173 29975 5837 14548 4401 325 13148 17542 24434 2960 594 901 256 789 3126 2922 586 2991 698 3742 857 608 1225 2919 721 1123 1387 3569 3201 370 1005 2935 535 3561 3094 2590 3035 1326 791 1287 1044 7215 554 842 856 609 521 3475 3137 3146 N-(2,4-Dinitrophenyl)-DL-threonine 14 14 18 28 9 33 19 23 9 23 9 102 119 24 18 19 18 23 9 37 9 27 313 14 18 9 14 18 32 14 14 2022 32 731 9 2846 9 32 32 18 19 28 27 9 18 9 9 18 23 14 28 24 9 18 18 14 18 14 28 23 N-(3-(Aminomethyl)benzyl)acetamidine 389 583 408 205 2554 665 2252 2813 332 460 460 695 4613 479 2452 2287 179 542 835 515 2115 270 2410 397 552 227 2066 360 381 3134 533 264 208 401 300 340 196 1659 374 532 412 650 350 155 787 3220 2780 319 3962 3600 301 286 397 3080 229 493 328 427 2532 2816 2860 N-(4-Piperidinyl)acetamide 192 220 299 81 125 138 156 206 217 296 77 128 69 131 94 78 80 126 72 91 216 388 341 157 356 275 313 360 205 322 384 239 429 389 255 321 269 372 13802 233 388 388 194 377 270 246 550 349 1355 244 450 371 216 384 256 191 313 429 295 305 409 N-(Octadecanoyl)sphing-4-enine-1-phosphocholine 14136 9970 7123 743 9892 7323 11883 14153 9672 21768 11006 10421 8329 11275 16358 4994 262 8931 7150 10415 9240 11446 8349 2673 12880 9651 10314 16662 9816 11143 12064 8335 9342 9960 4937 7834 12435 14427 7036 8433 7694 11046 8539 7762 10654 8937 6572 11962 9312 7529 6551 9719 10137 7901 9003 8990 5775 6841 9448 9957 12459 N,N-Dimethylarginine 17125 15052 18122 2468 16036 4998 13522 11096 15929 15343 16431 17757 15738 14053 16177 16273 1379 11446 10096 17165 4088 4469 5165 1282 6068 3818 4399 4680 3973 4960 4749 4496 5213 4697 4424 4350 4512 4124 9917 4556 3488 4067 4221 4085 3928 4420 6257 4557 4494 7180 4292 3982 4065 4916 3839 4139 4349 4504 6156 5364 4873 N2,N2-Dimethylguanosine 315 370 201 52 251 90 313 304 298 507 327 355 189 121 2865 174 48 274 159 344 387 302 441 139 254 333 423 460 229 288 415 308 394 272 404 281 436 324 4102 284 299 299 335 373 283 350 235 289 400 352 312 299 181 339 183 242 263 307 362 309 381 N8-Acetylspermidine 4258 3393 4704 2807 4523 3134 2633 2996 4002 3546 3252 4548 2978 3878 3836 3825 1764 3481 2530 4572 1576 1564 1464 1023 2546 1294 1785 1374 1133 1825 1382 1077 1605 1457 1434 1267 1530 1448 1793 1447 1162 1588 1497 1500 1288 1612 1850 1383 1407 1566 1596 1282 1446 1295 1325 1313 1226 1670 2105 1337 1518 N-Acetyl-5-hydroxytryptamine 227 263 165 238 160 2210 279 117 139 188 115 168 179 207 141 156 188 108 279 152 261 174 168 157 133 145 134 188 79 114 148 172 279 205 212 167 220 180 289 107 192 172 129 164 154 133 198 204 159 186 216 132 102 117 197 222 155 108 174 132 206 N-Acetylcytidine 89 66 42 33 55 23 73 60 24 113 76 55 60 55 321 94 27 77 55 89 180 234 364 56 199 239 335 320 195 183 408 181 425 266 259 141 259 226 1943 421 229 178 331 193 127 217 107 314 224 237 250 266 210 185 161 145 212 223 132 187 122 N-Acetyl-D-glucosamine 1255 2318 1011 113 1089 1279 835 1098 884 2182 2484 791 1745 828 1136 788 103 749 426 1195 73 122 130 61 865 103 119 91 75 229 113 88 149 74 73 98 65 173 59 74 75 221 84 124 87 61 185 115 76 260 93 66 162 108 84 98 124 168 199 97 126 N-Acetyl-D-lactosamine 7659 2503 3026 147 3588 352 2492 2190 2752 3497 3106 2746 2863 1987 6956 1825 133 1618 1392 7443 223 338 371 89 168512 218 489 321 199 461 305 255 423 303 564 260 266 303 2233 319 240 305 196 270 202 251 461 230 298 584 416 279 338 280 273 200 249 399 533 317 353 N-Acetyl-D-norleucine 9585 1955 8350 491 11267 469 11976 6464 9817 6498 13128 2506 20460 5054 16873 6097 547 4582 6349 10264 461 311 6261 260 411 263 351 305 318 544 366 349 428 8222 287 428 378 305 551 321 386 407 405 344 328 332 490 442 1004 1338 343 321 239 504 441 471 441 357 475 367 507 N-Acetylhistidine 258 151 188 60 153 70 165 115 225 152 230 155 283 170 198 143 47 229 121 151 193 190 219 64 111 162 225 166 165 250 252 199 366 257 336 164 159 217 662 170 175 218 165 174 184 175 282 309 201 266 362 221 193 185 186 176 177 287 439 253 319 N-Acetyl-L-carnosine 295 243 294 87 286 90 484 362 570 256 413 331 423 266 1086 304 82 238 217 270 331 593 809 120 515 589 568 573 363 532 721 445 554 517 1780 325 469 439 4740 483 376 546 360 648 400 638 578 674 668 514 490 417 394 531 403 457 405 690 488 588 470 N-Acetyl-L-glutamine 247 191 110 150 152 250 162 174 164 152 148 162 147 195 154 169 77 118 205 215 1861 2516 3663 503 2448 4886 4658 2243 3440 2113 3425 2518 2400 2573 2707 2746 3472 4616 3240 2282 1976 1804 2394 1540 2539 2201 467 2646 2426 3880 1749 3863 3504 2368 2463 2589 3324 2708 1416 2807 1473 N-Acetyl-L-tyrosine 3443 1291 2681 128 622 164 2232 2637 809 2130 1257 1333 661 990 649 1338 89 897 830 1494 1334 1180 815 262 572 679 1241 1355 1496 1022 1504 705 1361 2213 635 1211 1230 924 403 1501 644 1054 1013 1002 633 842 1507 1325 1089 1061 962 941 662 1031 461 731 726 607 909 538 901 N-Acetylneuraminic acid 512 365 414 50 568 129 261 285 1849 538 1411 1698 577 235 2097 1245 34 1389 108 1389 50 102 124 36 243 78 88 89 51 54 84 100 52 86 65 51 65 69 72 60 38 73 45 37 65 78 102 78 76 443 42 66 84 71 54 70 37 88 79 111 61 N-Acetyl-S-geranylgeranyl-L-cysteine 836 295 495 84 667 350 1086 456 297 491 312 277 248 536 408 220 71 483 807 873 3318 1414 2362 152 3492 2691 168 3165 2631 177 1297 2423 272 1748 1430 1753 1766 208 1497 1673 499 250 2116 2375 3643 2290 189 2025 1668 494 863 2798 275 1882 874 2431 4135 310 169 1697 1256 N-alpha-Methyl-L-lysine 2425 1215 5429 291 1499 190 1805 1977 1683 2194 4758 899 1567 864 6709 2169 265 1641 2342 1747 2197 5293 3583 620 1622 1495 1734 2480 869 910 2987 850 5907 4702 4955 1423 2013 2352 22872 1936 2150 3488 4544 2466 3174 6274 761 2674 4275 7475 2963 2016 912 3606 2430 2928 5747 5561 2044 6537 3043 N-Benzylglycine methyl ester 154 184 214 99 115 172 198 217 218 140 217 158 227 170 344 101 168 127 152 196 153 228 257 254 246 184 209 343 217 124 256 176 159 190 144 226 211 196 107 183 198 175 193 186 184 220 133 247 143 233 155 275 187 359 166 139 185 196 217 193 127 N-Desmethylmirtazapine 169 163 102 67 143 142 7501 160 165 208 171 149 209 165 711 163 107 133 251 111 1236 1564 1430 382 1246 1544 1597 1577 1452 1495 1569 1330 1430 1538 1536 1483 1459 1674 650 1531 1512 1488 1646 1490 1573 1711 1608 1538 1539 1470 1510 1714 1249 1695 1523 1459 1476 1556 1528 1494 1084 N-Docosanoyl-4-sphingenyl-1-O-phosphorylcholine 3045 2049 2615 328 2957 2940 2499 3882 2787 4630 3720 3070 2624 2261 4424 2605 131 3777 3848 3496 2170 3130 1841 390 2113 2480 1803 3055 2341 2100 2647 2424 3815 2470 2627 2401 2014 2628 1461 2660 2512 3259 2748 2638 2976 2556 2011 2741 2396 2410 2556 2774 2854 2245 3094 2086 2658 2655 2817 2829 3666 N-epsilon-Acetyllysine 1077 1145 1396 1715 1430 1667 1428 1170 1054 1218 1013 1456 1546 1214 1576 1165 1675 1441 1608 1483 2210 2087 2003 1886 2294 2093 2005 2312 1828 1970 2372 2168 2130 2493 2190 2317 2130 2148 2649 2272 2141 2041 2236 2164 2136 2236 2209 2143 2259 2113 2176 2185 2037 2292 2195 2201 2005 2340 2125 2378 2206 Nicotinamide riboside cation 1536 2434 2132 886 1348 705 208 738 229 6321 1431 1421 461 512 323 269 291 192 131 305 55 32 51 55 124 42 36 27 55 37 61 19 61 65 55 37 45 36 163 47 36 37 32 38 32 40 42 32 27 41 55 74 50 55 64 32 46 79 42 51 32 N-Methylanthranilic acid 328 215 266 313 328 421 1575 1444 219 309 195 320 196 295 173 354 322 230 193 169 172 257 180 245 207 246 279 114 231 141 538 396 471 268 1965 216 233 246 2211 254 182 553 203 128 120 319 212 199 303 279 248 205 271 381 193 185 200 261 224 139 352 N-Methyl-gamma-oxo-3-pyridinebutanamide 160 226 224 171 203 136 388 133 220 232 223 134 251 136 106 193 188 161 263 199 256 188 282 147 130 6334 185 8804 161 141 230 139 2532 125 141 104 92 154 117 217 168 144 160 159 155 158 248 185 171 6043 207 163 223 88 158 170 105 129 108 132 187 N-Methyllysine 1953 1239 1606 179 1505 891 1646 1017 1179 1170 1754 1277 1487 1325 1294 1104 166 1399 1582 1680 3746 3846 2852 811 2752 2811 1402 3596 3344 1368 3374 3753 4524 5446 4640 2856 4687 2934 4994 4251 2271 4018 3879 2805 4510 5989 1199 3319 4020 4780 2176 3754 3463 5235 2781 3644 4280 3183 1928 4978 2319 N-Methylproline 881 476 462 119 226 123 308 290 289 292 445 165 347 258 171 287 117 249 214 373 7444 2524 5922 1890 3782 1603 2156 2209 2274 2634 2103 2168 2421 2599 3508 1556 1950 2385 2091 1860 7957 2910 9374 2553 16640 2576 3102 2901 4270 29239 8984 3230 2589 3519 4450 3462 2439 2372 5210 26811 15290 N-Nervonoyl-D-erythro-sphingosylphosphorylcholine 5658 3733 3418 374 5426 3884 5614 4938 4460 10280 4137 3927 4141 4723 8923 2422 135 5387 3568 4682 4304 3577 2653 644 2982 3049 2767 4882 3401 3006 4488 3169 2367 4034 2477 2283 2999 5227 2846 2838 3232 5659 3101 2864 2762 2624 3159 4704 3525 4759 2395 5614 4323 4683 3826 3386 3017 2481 4887 3707 4463 N-Oleoyl-D-erythro-sphingosylphosphorylcholine 3111 2772 2389 210 2030 1548 2960 4207 2138 5118 2370 2018 2140 2121 2986 1255 104 1999 1906 2426 5706 8827 6854 1687 8696 5396 6565 9966 7908 6423 8646 5072 6026 6776 2954 5205 7665 9350 4342 6152 5427 7926 6240 4537 7625 5872 4414 8030 6320 4261 4625 7495 6145 4863 6382 5912 3165 4809 6474 6198 7245 Norleucine 2017 1882 1558 419 1397 347 2275 2743 1310 2771 910 3281 1127 518 3913 1752 514 978 1493 1042 1043 3121 3340 568 1741 5456 2516 4789 1010 4019 9573 1882 1536 3823 1987 5921 1840 3222 2741 3561 1227 2229 3308 2801 1062 2360 2271 2606 3408 1037 3148 1801 3028 1544 1662 2627 1127 2094 3208 2837 7158 Norvaline 1720 797 646 394 716 571 836 1433 815 590 1592 2696 1544 543 355 842 401 560 1411 413 941 359 483 649 2273 585 438 639 713 1317 924 376 718 1037 966 800 536 691 680 766 1286 904 1281 592 1215 985 346 510 486 953 466 1305 891 404 644 384 625 752 350 644 1088 Norvaline, 5-phosphono- 8341 4390 6970 789 8796 2165 6246 5395 7401 6120 7028 5718 8316 4939 7839 5192 437 5162 4536 9281 281 791 598 195 469 544 917 462 268 1136 580 779 820 332 286 399 369 697 279 247 439 894 292 717 331 342 2308 384 355 1428 418 351 1165 541 487 393 486 1059 1224 359 542 N-Phthalyl-L-tryptophan 1874 1666 1161 236 1334 381 1364 1525 1700 1470 1428 2162 1508 1165 2779 1295 198 1177 955 1226 781 756 1000 178 3627 618 783 838 522 659 932 574 847 868 2510 784 854 682 5866 554 563 612 568 559 516 577 724 691 636 880 636 548 763 680 767 726 675 713 650 682 739 Nudifloramide 23983 21969 12243 347 8648 869 9604 13543 7606 21959 10642 13571 13468 10933 46132 9339 560 7263 6819 17793 15430 33836 37858 4903 17297 19370 44592 27555 23946 21244 30894 9231 60592 17746 23563 44346 25633 31741 193595 11438 16587 27643 18144 26479 12092 33135 20436 37699 21638 43665 27928 18092 10303 33996 15520 17734 19565 17410 13782 28238 19435 Octanoylcarnitine 1591 3304 1544 91 2057 282 2800 2080 2597 3535 1904 412 1971 833 2392 972 161 1626 1913 2630 7939 24781 22343 3759 17170 16904 11908 11659 11088 4958 20625 35807 10896 35000 14056 16682 18973 17278 13832 17971 5120 25260 11500 12165 23649 13941 128225 11314 15955 4541 53529 42546 466916 5939 11231 27204 6408 7445 23147 9302 12348 O-Desmethylvenlafaxine 2376 2779 2784 697 2442 2037 1819 2208 2500 2788 2842 2854 2603 2455 2640 2392 370 2877 1464 2918 655 1233 1270 279 6507 951 3211 895 567 4465 989 700 1545 661 882 683 566 1573 1269 413 518 2127 471 1278 713 608 6407 750 736 2597 1006 542 2018 715 857 659 969 2386 2865 827 1139 Oleoyl-L-carnitine 109074 130291 51016 71 23461 2421 296536 97575 101718 53183 69104 11469 163982 21622 87452 12692 91 119868 108629 127714 4802 4427 6735 85 2171 6139 6238 5781 4234 3086 8533 4797 3895 5896 3727 2470 8036 8271 4184 3270 3008 4019 3815 2335 3876 3828 5428 4558 5223 2780 4634 6259 6726 2632 3265 3639 2542 2639 6654 4579 4236 Omeprazole sulfide 65 84 69 36 32 46 45 36 51 42 42 467 542 46 36 37 50 32 37 80 51 37 2614 47 28 42 27 33 28 85 42 2717 37 883 31 3095 37 36 65 41 46 39 42 37 42 27 55 41 36 56 18 36 45 36 32 43 32 23 23 37 41 Omeprazole sulfone 28 879 27 19 28 32 27 41 99 37 41 6983 8268 51 46 46 74 27 41 1778 37 28 14507 55 18 41 32 19 28 1718 51 38994 37 61874 27 207709 32 27 37 51 27 32 27 27 14 23 18 238 19 18 27 23 18 42 28 41 33 18 32 36 42 Ondansetron 79 5862 12134 104 104 85 106 100 7240 247 96 177 101 250 68 97 89 107 2928 81 105 116 151 106 59 134 137 123 138 98 84 101 140 92 85 107 100 95 150 98 127 130 114 116 164 50 84 135 71 78 112 86 100 90 76 127 84 74 128 99 89 p-Acetamidophenyl beta-D-glucuronide 159 47 2030 10 93 84 331 59 65 54 14 19 70 170 48 20 10 195 247 85 130 14 10 10 10 20 1011 34 10 10 104 10 89 94 70 10 143 14 24 30 29 80 20 10 28 30 10 71 10 24 256 10 14 9 28 10 Palmitamide 196 223 177 208 281 2185 203 225 412 280 174 175 113 333 229 174 124 200 152 202 339 260 103 86 662 180 182 122 163 154 154 110 211 138 172 142 199 90 492 264 185 164 160 230 294 184 162 245 244 197 158 324 108 287 176 180 116 159 3031 419 184 Palmitoyl sphingomyelin 101010 57291 45968 6488 64376 44906 65624 91575 45826 115436 60819 61932 64690 57896 83380 41277 1774 46721 41294 64765 107312 107193 70286 18087 99206 86026 79772 122771 80288 60847 106396 73655 82369 77783 51319 62323 73641 116183 68562 73494 83677 108821 105194 77148 91169 71718 73408 113609 85084 90485 74400 119528 94389 90638 93206 81179 85686 76012 87258 111729 113749 Palmitoylcarnitine 115632 93416 73128 203 26049 3778 197721 94505 95827 67041 57994 9734 141757 20685 114381 12875 170 73234 86794 114700 4413 3803 4549 204 3627 3928 4943 4845 3453 3826 6417 3981 3799 5328 2956 3633 5557 5068 4631 3921 2426 3618 3484 2660 4011 4057 4004 4417 4895 3244 5100 5143 6320 2543 3097 3130 2818 2816 4694 4279 5141 Pantothenic acid 14359 12041 10266 425 9314 806 7168 7224 6001 16641 8925 12399 5920 5870 25021 5438 338 6486 5353 8285 1963 2130 2894 284 849 2696 3002 2313 774 2762 3845 915 2841 7199 2640 2306 3211 5735 7981 636 2789 2541 819 1874 914 2094 1087 5061 925 3830 2590 930 934 1968 625 777 2607 2166 1812 2240 1067 Pentaethylene glycol 16336 25618 44032 1691 296731 18449 13932 29042 23079 13876 19497 16034 18556 16934 13152 33563 352 12706 16551 16106 9568 11601 10437 944 11744 9459 11611 8334 12566 11396 14671 9195 10044 13171 12120 27155 10338 14107 28556 12932 10459 9080 15646 20638 27248 9939 11098 12042 11510 10586 15836 9375 6203 12983 10619 10805 18087 10455 41515 9258 43393 Phe-Arg 293 559 342 157 329 371 296 397 582 372 419 666 448 316 429 570 116 436 398 476 302 340 348 78 7100 231 202 187 213 237 126 275 120 132 146 132 177 155 109 150 145 141 161 415 555 169 299 202 132 128 134 214 172 145 115 243 380 196 189 170 175 Phenylacetyl-L-glutamine 603 8548 6623 194 3432 243 17862 5463 1860 19633 6444 640 3448 4079 59998 11950 157 288 697 1045 4360 5362 8154 650 2250 6236 19792 7573 6645 5647 52659 2577 3313 23031 24947 17690 11446 12909 487643 10016 5948 13184 16303 8387 1957 8752 1272 14329 16990 5330 21250 10054 9356 11415 1517 9247 4243 12305 7807 4200 964 Phenylglyoxylic acid 593 574 512 345 387 323 474 414 614 785 337 426 369 342 720 508 431 453 365 380 497 443 346 445 431 469 651 364 573 690 452 344 355 568 358 442 719 608 5193 466 489 384 516 408 446 526 440 342 697 376 327 568 580 572 444 318 462 358 407 522 510 Phe-Phe 409 515 394 340 937 3221 506 447 686 623 379 594 375 478 500 170 541 615 528 479 451 567 376 555 539 567 473 332 427 479 461 534 771 358 497 640 444 454 376 537 410 613 411 323 496 770 411 263 345 433 2611 451 569 533 433 380 354 501 19856 269 20923 Phosphocholine 92555 48993 63723 3832 74815 16856 61014 52707 56401 40057 70170 50770 47787 50086 83989 45903 3414 43078 37510 103165 2606 5738 6708 1617 85099 5841 12728 4177 2188 16610 5194 4646 9535 2751 1694 3549 1909 7497 1517 1878 2932 10777 2095 7970 2456 1859 22687 3808 3322 13992 4615 2152 10470 3332 3783 3164 5250 13253 15957 3004 5480 Phosphotyrosine 1093 1279 496 346 548 632 573 1386 1460 1179 1338 1315 1044 269 1624 1131 52 186 132 684 22 84 154 10 414 78 316 53 10 433 48 44 137 68 10 30 11 191 10 13 44 212 11 133 14 22 599 49 40 286 61 24 206 38 70 48 65 298 384 50 133 Phthalic acid 136 121 235 138 135 38 86 131 128 188 85 99 104 116 118 227 104 178 113 125 108 113 111 80 109 195 106 87 129 74 104 75 86 95 121 104 95 71 128 74 81 118 127 203 61 164 82 87 100 122 139 110 117 157 149 100 108 78 118 153 126 Piperine 1242 471 602 124 348 617 233 400 213 1004 619 243 367 467 1372 223 84 470 1330 424 3165 2829 1713 942 3520 1846 2121 398 1521 1532 2682 1572 12392 374 362 375 2350 404 3560 2292 4498 538 164 1503 1273 2632 477 3315 1555 1358 3092 1349 310 224 2015 6129 1583 1042 1903 1298 2316 Pro-Ala 3310 4326 3674 3950 5189 4634 4874 4761 5022 3488 3921 4409 4628 4872 4136 5181 678 5355 5305 4544 6668 6248 5452 3006 6207 5749 6156 6096 7293 6630 6199 7392 5748 5960 7807 6354 6441 6098 6517 6310 6287 6272 6414 6408 6205 6944 6358 6722 6329 6569 5943 5975 5948 6473 5923 6247 6514 6720 5947 7510 5083 Pro-Leu 296 577 209 158 554 93 239 349 1781 657 1386 303 475 299 6143 299 160 226 416 672 1985 2694 3378 315 2550 2549 3182 2986 2652 2404 3877 2584 4060 2221 5449 2602 3274 3312 51309 2948 2403 2292 2725 3316 2452 3578 3936 3564 3381 3039 3700 3617 2598 2726 2441 3667 2455 3364 3159 3767 2773 Proline 3007 2594 2974 529 3288 442 4140 3160 3974 3140 3049 3788 3364 2764 4382 2896 420 2178 2147 4053 6130 3961 4871 2512 5583 6340 6576 9513 4422 11194 5861 5543 6389 4894 5036 9140 5362 4750 6579 4855 4010 3488 4278 4500 4725 5754 4224 5783 4953 6859 4402 3809 3126 3898 3157 4423 5042 6133 4922 5758 5732 Proline (2) 3414 3882 2893 621 3033 1756 1900 1918 3252 3999 3961 3482 4068 3228 3551 3324 424 3163 1133 3340 3632 4230 4606 1060 1865 4279 4146 4564 3481 4614 4697 4544 4473 3707 3785 4552 3830 4201 4232 3889 3489 4073 3322 3667 3860 3466 3960 4856 4002 6065 3990 3536 4221 4031 3962 4151 4247 4734 6264 4223 4237 Pyroglutamic acid 18479 13568 12380 1123 15978 4187 15135 11474 14251 15136 13140 14381 15115 9897 12892 11839 795 10833 9715 15478 1935 2484 3023 472 27973 2693 3124 2492 1786 3489 2416 2292 3237 2415 1587 2267 2169 2487 1897 1923 1657 3040 1768 2516 2158 1944 3170 2518 2131 4657 2245 1870 2679 2195 1922 2258 2428 3270 4273 2046 2719 Quinaldic acid 168 111 98 41 155 42 247 100 121 111 87 67 105 85 148 111 39 102 95 52 55 92 56 51 55 42 60 52 75 60 96 37 104 98 89 56 114 60 4310 64 82 61 85 79 71 101 70 108 107 51 94 86 52 99 64 42 56 82 47 56 83 R-(-)-O-Desmethylvenlafaxine 105 86 113 94 94 50 85 87 124 112 94 4445 112 74 140 156 95 71 102 56 81 90 74 70 75 78 56 67 81 75 56 86 94 75 61 2712 118 102 97 100 101 62 65 98 81 93 127 81 60 57 76 69 70 62 103 111 79 74 70 100 33 Rabenzazole 4281 4406 4385 4254 4398 4263 4322 4444 4520 4160 4313 4190 4139 4420 4309 4250 4386 4150 4135 4123 4291 4255 4205 4526 4141 4140 3997 4248 4220 4085 4359 4311 4182 4234 4205 4284 4272 4461 4221 4196 4357 4146 4284 4422 4293 4238 4395 4188 4271 4101 4480 4142 4176 3961 4142 4357 4214 4247 4337 4227 4012 rac-Didemethylcitalopram 200 4168 99 146 241 76 3183 163 113 226 144 203 183 270 1527 190 202 128 226 131 163 239 283 150 184 164 230 187 231 174 137 99 108 158 135 186 142 165 163 341 126 143 146 153 115 191 244 141 116 186 198 175 144 166 90 203 234 267 140 217 139 Riboflavin 801 816 1283 111 480 478 452 408 598 930 780 661 789 353 715 303 70 400 319 589 41 46 51 37 56 73 38 47 61 59 88 50 70 61 64 55 42 41 403 64 50 79 37 46 79 43 46 38 56 61 56 46 61 55 56 60 46 65 32 80 61 S-(5'-Adenosyl)-L-homocysteine 51391 33693 32159 1231 37724 9829 26867 21292 28830 29579 33492 29856 36875 26098 34036 24080 685 18479 21510 45026 615 1628 1875 115 7909 1731 3010 1050 448 4122 1632 1388 2666 810 945 913 688 1965 1707 529 778 3092 417 1977 793 520 5497 951 1114 3746 1022 633 2426 891 1088 900 1511 2940 3995 738 1705 S-Adenosyl-L-methionine 385 583 360 103 275 247 182 408 428 666 740 372 605 244 614 289 36 347 80 398 70 92 129 20 7032 132 207 90 48 248 112 71 180 51 57 80 51 329 50 54 73 166 47 150 57 46 238 208 83 276 85 60 158 90 103 96 56 267 213 66 84 Sclareolide 228 280 293 94 159 1393 176 114 145 118 126 181 153 128 102 117 41 75 82 232 5042 1140 4168 316 798 413 1405 334 1116 796 572 1957 924 3296 1523 532 969 621 482 3120 1151 570 702 859 545 3658 1223 481 1552 758 503 453 732 2340 581 447 597 1436 1919 690 460 Securinine 2931 1488 3380 183 1132 358 1832 2442 1579 2176 2092 1680 338 2295 1698 2151 107 904 1727 3454 2622 3029 2655 547 2304 2372 2934 2565 3212 3015 2960 1841 4464 4009 2547 2706 5176 815 677 4099 1900 2526 2471 3019 2689 3589 4387 4315 2174 3618 2544 3245 1018 1746 1802 1931 1695 996 1820 1600 1157 Spermidine A 318 383 292 359 340 329 326 158 232 286 187 179 144 255 155 216 202 318 339 405 158 194 157 110 325 91 170 112 152 189 123 120 193 180 173 138 161 198 134 163 205 174 158 140 98 169 134 172 143 206 251 126 189 136 182 217 237 232 159 216 113 Stachydrine 63381 65302 62360 640 3259 905 5759 3394 4649 21012 21669 1674 3527 51554 27399 2115 2524 8959 3404 58301 301572 54476 366911 49362 155659 23601 8733 8609 11148 25780 64070 25927 39471 6224 48635 3377 17870 38596 47252 27317 342276 35340 457519 139076 433790 210040 23736 139225 144766 890944 461302 196912 6222 23702 375200 45740 90370 56590 184013 527901 388109 Stearoyl ethanolamide 553 798 1203 43 759 931 692 1349 503 741 422 509 1248 510 440 498 44 338 1871 648 4847 8407 4658 32 12519 6358 2053 6724 8597 4520 4209 719 712 2903 4744 4318 1519 1399 3620 2684 3357 11615 445 521 855 1601 243 2524 1320 252 1797 537 391 5826 3217 7624 1207 1618 5190 5166 1372 Stearoyl-L-carnitine 34618 23062 35703 102 12849 2197 37123 25583 19532 40088 16845 6011 30498 8085 57856 8040 84 18324 15391 24010 502 468 513 128 834 429 706 1776 408 456 1968 345 468 1932 297 395 504 615 507 1751 356 426 542 467 463 662 664 594 488 609 589 1957 1784 322 481 561 498 423 1892 609 1992 Taurine 1967 577 465 295 1731 212 966 978 994 915 451 620 543 266 1065 708 138 492 452 751 128 270 206 175 481 374 209 333 282 291 262 296 230 217 237 569 134 332 229 231 237 259 259 270 201 311 368 478 255 213 380 193 270 176 205 229 315 244 611 320 307 Taurocholic acid 18821 15203 2935 971 8553 4559 16447 3100 9528 9424 16166 9343 10736 10918 16176 4560 785 6858 5678 6870 24462 586 1165 555 816 794 844 2122 522 1152 685 558 527 567 574 688 889 600 3074 461 544 536 840 660 797 487 554 494 592 2706 550 600 1307 508 472 815 577 568 937 600 1234 Tauroursodeoxycholic acid 19167 39614 10901 825 14238 6931 46807 7610 7371 12862 27974 9331 26079 13342 15111 5721 685 6329 6920 8122 52600 943 7822 697 1726 2208 4275 5193 860 1431 1362 1414 1072 1209 1186 4442 2238 2051 10293 824 1020 1082 1550 1055 1530 1029 1022 981 2117 10525 778 1235 6695 1116 934 3101 2260 1297 1910 1543 4559 Temazepam glucuronide 281 10 10 19 10 10 10 10 10 10 10 10 5509 10 10 10 10 38 96 10 537 10 10 10 10 10 10 204 10 14 10 10 14 10 10 10 10 10 Tetradecylamine 941 6363 4551 3154 4223 6359 2953 1558 3246 3275 2615 2645 4194 3975 9801 4127 89 1927 3451 10216 4246 2364 2488 548 2886 4990 2059 2220 4683 2688 2280 2446 4594 3527 4748 4776 2234 6244 5804 2584 5493 3714 1645 2758 3921 3407 7656 1657 3918 5598 9538 3984 3519 3137 2961 2609 3955 4424 4879 8490 6080 Tetraethylene glycol 23769 33073 42962 5140 144632 29281 26747 33034 24407 22797 26311 25067 27739 33251 27821 35293 1403 27418 22902 29865 45663 33324 42606 6033 28607 31652 30513 26416 30125 77250 43182 33289 31098 45383 38960 65668 26187 38598 66950 37727 38394 27286 41966 34012 54067 40884 42150 34908 46641 34728 34524 29595 26562 34953 33321 38884 48722 28192 43007 41805 79688 Tetrapentylammonium cation 479 575 613 181 584 1269 1462 1031 570 455 389 1173 445 631 468 972 40 449 892 314 688 668 489 207 808 865 756 537 1197 1348 562 333 843 679 1010 419 617 612 2352 692 627 842 499 353 306 717 405 385 930 347 796 753 212 680 406 1017 523 491 744 590 444 Theophylline 3582 361 407 106 300 134 795 624 585 198 2734 853 223 169 652 467 77 421 186 91 5059 7748 7305 2874 7385 38142 221 170742 12175 35447 3681 7404 28265 33469 161244 44384 5460 6426 19273 24480 13310 16732 15017 57042 23344 47839 18219 5439 13652 36261 58576 19481 16075 19070 25984 7378 44258 3422 38305 34958 72634 Thiamine cation 10210 11885 3787 452 2915 582 3547 3071 3948 12361 9918 3599 2878 2183 12864 3014 377 3444 2247 2882 69 52 88 125 109 113 176 120 77 246 131 65 138 125 194 99 65 116 625 69 83 98 71 97 102 122 286 98 108 114 117 85 107 116 106 88 136 111 175 108 131 Thr-Arg 108 166 91 55 150 70 88 115 168 145 167 180 221 138 155 150 65 129 56 133 151 79 103 78 3343 134 174 85 113 191 150 103 147 122 78 92 110 133 197 79 94 197 78 194 125 84 207 143 98 242 120 122 114 75 110 65 168 182 205 104 80 Thr-Glu-Arg 1031 513 684 135 684 425 765 442 427 690 724 615 793 735 484 636 113 628 483 722 126 161 164 74 8916 204 252 151 91 273 207 119 241 94 64 126 90 194 95 104 86 200 76 192 157 105 331 105 129 216 148 103 237 181 116 125 155 246 293 105 181 Thromboxane B3 263 159 269 233 342 115 148 287 299 253 388 216 344 342 242 231 411 341 216 136 227 365 352 134 273 211 401 270 347 296 422 190 238 202 445 230 211 359 322 186 256 297 188 162 226 258 387 169 181 300 158 406 255 324 253 400 287 205 250 242 234 TMAO 106 467 290 434 345 81 1176 177 108 437 71 85 67 75 105 88 80 90 81 90 2201 2276 7293 862 3145 4615 3600 7071 3297 2844 10326 1516 9505 7317 9659 16327 6911 3355 108512 5000 1358 2067 6067 3414 2752 5743 3067 4640 5829 3705 6055 6289 15226 3683 2128 3424 1751 2383 3314 3431 2234 trans-Nicotine-1'-oxide 2976 4458 4045 173 4991 1750 827 4021 735 858 4314 3705 2951 601 4366 5202 124 331 3230 2468 3190 3779 3531 298 3110 3538 3417 2400 4334 3778 3535 2482 2415 2880 3020 2267 5221 1829 6500 4020 222 3331 299 2858 4155 607 3420 2187 443 3910 3410 3748 260 252 3667 4666 3073 3845 211 245 299 trans-Zeatin 104 141 81 276 118 100 105 139 153 237 90 142 130 130 1139 101 126 154 114 94 114 143 135 132 163 142 304 160 106 145 414 119 146 187 300 186 179 126 20987 165 159 212 165 137 159 119 177 118 184 212 140 137 92 183 109 101 109 110 93 131 337 Trazodone 129 72 96 133 74 95 97 70 5711 86 87 168 83 97 61 116 75 90 81 89 104 102 79 89 97 93 127 116 60 18422 141 80 74 79 100 109 95 134 101 84 57 87 97 84 91 121 80 133 79 89 108 110 71 66 106 81 97 127 65 75 96 Tri-2-ethylhexyl trimellitate 156 305 148 94 200 314 216 26480 212 304 129 160 254 373 274 98 122 88 689 119 141 154 110 207 370 128 125 126 156 428 176 198 211 66 110 108 157 210 236 111 210 256 183 88 138 212 157 120 186 80 273 131 111 166 187 197 260 120 132 194 118 Tributyl phosphate 2192 777 1311 324 2108 1024 2002 2223 727 936 1857 1881 2211 2013 1391 2283 160 516 1831 1373 1167 1118 2122 325 908 1053 1870 591 1066 2212 2068 1740 703 2067 1038 820 2124 692 2427 2443 607 616 1762 811 662 1801 2088 1947 869 885 1601 914 2593 3834 1080 1924 772 2088 3810 4612 1159 Tridodecylmethylammonium cation 8575 25102 21328 8516 14461 24579 11805 28706 17180 11998 9329 10168 15331 8373 13916 8636 1007 7017 30052 4619 61641 115321 28522 27324 132916 105816 30376 60098 118589 74375 62485 13094 13786 28607 71832 45503 21705 20769 43156 25563 36051 167772 8663 13206 12217 20156 7451 38305 30784 3882 31906 9879 4866 79965 42628 100612 14831 29866 59002 65240 23704 Triethanolamine 2964 5605 14078 3462 4679 3312 4096 4964 2490 5067 4291 3916 3180 3038 2394 3662 475 5269 2924 3179 3114 2521 3127 514 2445 1647 2769 2511 2819 3712 1860 2010 2894 2191 2054 3803 2161 2297 2780 1964 2486 2200 2375 2123 1746 2313 2515 2572 9415 11790 2449 2349 1856 3281 2064 2763 3725 2058 4236 2496 3279 Triethylene glycol monobutyl ether 2211 2778 3519 585 10560 2731 2451 3069 2331 2238 2593 2388 2535 2941 2509 3029 224 2395 2200 2704 3800 2960 3426 528 2608 2730 2631 2327 2685 5940 3547 2848 2742 3720 3506 5120 2418 3329 5425 3222 3276 2341 3534 2914 4332 3322 3380 3017 3839 2986 3030 2825 2201 2920 2967 3159 3948 2485 3533 3647 5934 Triethylhexyammonium cation 3053 3093 3316 3395 2531 11170 2754 3219 1769 2323 3088 2467 2268 601 3403 2656 307 362 1862 2076 3290 2901 3757 435 3137 2671 2708 2774 2875 3439 3248 3237 2385 2837 2610 3108 3310 2769 6843 3771 568 2351 2232 2589 3272 3264 2850 3799 2259 5492 3121 2973 269 574 3006 2940 2676 2955 437 556 1689 Trigonelline 4961 2959 1933 488 10431 608 4988 1990 5484 3178 26905 5582 4744 1657 102566 3290 1344 2459 1748 2056 6545 3944 5610 3814 12931 36112 5580 174433 1906 4553 4613 3826 3437 18143 8226 21493 1646 2091 91421 5045 3864 7242 9620 11829 5108 6475 7546 7809 17445 41927 21871 21769 4784 19594 11607 11649 10085 20701 12304 14102 76865 Tripropylene glycol 3326 2996 3118 487 3327 3200 3027 19712 2511 3441 1646 1671 2311 2398 2948 1490 465 1563 1220 1722 4515 3656 4973 842 3646 3434 3347 3324 3064 4594 3270 3086 3488 4920 3429 4003 3398 3135 4797 3546 2669 3620 3516 3907 4023 4692 3930 4468 4428 3776 3765 3571 3637 4167 4154 3792 3155 3872 2443 3881 2593 Tris(2-butoxyethyl) phosphate 4143 4652 9313 667 5086 6848 4212 7812 6217 4366 3687 3825 3771 5677 3932 3565 232 3019 3514 2894 4006 4631 4964 823 3980 3052 4316 3040 4847 5166 3806 2858 3958 4693 4730 3738 3378 3756 6124 4385 3882 4541 4906 3116 3061 4471 4093 3435 5013 3611 4739 3790 3653 4544 3674 4875 4064 3338 4020 4893 4022 Tyr-Arg-Gly-Asp-Ser 241 4407 242 222 206 129 206 463 1350 325 584 182 322 131 327 217 130 296 230 192 3380 2494 8561 296 884 1705 7199 2036 4384 1785 5944 12320 6240 3739 520 2240 5532 7052 1323 4916 6018 10844 7169 2452 3059 6845 10681 9943 8489 1411 3335 4268 11035 4076 2262 2770 2166 2479 9815 3586 5336 Tyrosine 1822 1350 2072 176 484 225 1114 697 469 869 598 1460 458 574 2937 739 195 731 506 1384 2782 519 2417 582 526 1942 582 1690 1468 1520 652 1436 2214 1649 1846 1664 1970 587 3646 1612 1468 731 2369 1476 3417 1857 556 2086 1876 18294 2639 1631 600 551 1424 675 702 1012 1428 2777 4937 UMP 546 388 418 66 430 280 498 462 973 251 338 494 290 397 1006 355 39 639 719 698 20 48 56 14 2260 30 54 20 28 65 28 40 70 24 13 14 34 44 13 12 20 60 40 58 22 11 85 34 24 98 29 20 48 20 24 29 24 58 72 20 43 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name INCHIKEY m/z RT (min) (-)-Ephedrine KWGRBVOPPLSCSI-WPRPVWTQSA-N 148.1112 4.55 (-)-Pseudoephedrine KWGRBVOPPLSCSI-SCZZXKLOSA-N 166.1214 4.55 1-(1Z-Hexadecenyl)-glycero-3-phosphocholine HTZINLFNXLXRBC-CQLBIITFSA-N 480.3441 5.1 1-(1Z-Octadecenyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-glycero-3-phosphocholine FHHVIBPVBBRLOR-IYACIECVSA-N 794.6048 4.28 1-(1Z-Octadecenyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-glycero-3-phosphoethanolamine URPXXNCTXCOATD-FXMFQVEGSA-N 752.5626 4.36 1-(1Z-Octadecenyl)-2-(9Z-octadecenoyl)-glycero-3-phosphocholine DSWOVBIRJNAJAF-NVJOKYTBSA-N 772.6141 1.13 1-(1Z-Octadecenyl)-glycero-3-phosphocholine WBOMIOWRFSPZMC-AYICAFKVSA-N 508.3752 5.25 1,2-Dilinoleoyl-glycero-3-phosphoethanolamine SSCDRSKJTAQNNB-DWEQTYCFSA-N_MPWUZHVZZKSTPV-MADBQMNMSA-N 740.5215_762.5082 4.48 1,2-Dioleoyl-3-trimethylammoniumpropane cation KWVJHCQQUFDPLU-YEUCEMRASA-N 603.5336 5.55 1,2-dioleoyl-glycero-3-phosphatidylcholine SNKAWJBJQDLSFF-NVKMUCNASA-N 786.5999 4.35 10-Methylundecanoic acid QJRRBVNPIKYRQJ-UHFFFAOYSA-N 199.1685 1.04 11,15-Dioxo-9S-hydroxy-5Z-prostenoic acid VSRXYLYXIXYEST-KZTWKYQFSA-N 353.2292 1.21 5-Ketoprostaglandin E1 VXPBDCBTMSKCKZ-XQHNHVHJSA-N 335.2181 1.04 16,16-Dimethylprostaglandin A2 MOTPSJUHMGPRFZ-LPVDYXQCSA-N 363.2611 1.17 7-Epioxandrolone QSLJIVKCVHQPLV-IWLBWFBKSA-N 307.2265 0.98 1-Heptadecanoyl-glycero-3-phosphocholine SRRQPVVYXBTRQK-XMMPIXPASA-N 510.3544 5.12 1-Heptanamine WJYIASZWHGOTOU-UHFFFAOYSA-N 116.1427 3.07 1-Hexadecanoyl-2-octadecadienoyl-glycero-3-phosphocholine NVWYLRLKCCCUBZ-UOBGCCIWSA-N 758.5699_780.5519 4.380_4.360 1-Hexadecyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-glycero-3-phosphocholine DUUSFCFZBREELS-LXDDVLOTSA-N 768.5893 4.3 1-Hexadecylamine FJLUATLTXUNBOT-UHFFFAOYSA-N 242.2834 1.99 1-Hexadecyl-glycero-3-phosphocholine VLBPIWYTPAXCFJ-XMMPIXPASA-N 482.3585 5.3 1-Hexadecylpyridinium cation NEUSVAOJNUQRTM-UHFFFAOYSA-N 304.2996 1.81 1H-Indazole-3-carboxamide, N-[(1S)-1-(aminocarbonyl)-2-methylpropyl]-1-(5-fluoropentyl)- WCBYXIBEPFZUBG-HNNXBMFYSA-N 349.1981 1.11 1H-Indole-3-carboxylic acid, 1-pentyl- HAPJUNILBCTRIJ-UHFFFAOYSA-N 132.0801 5.2 1-Kestose VAWYEUIPHLMNNF-OESPXIITSA-N 527.1578 9.28 1-Methyladenosine B GFYLSDSUCHVORB-IOSLPCCCSA-N 282.1198 7.16 1-Methylhistidine CYZKJBZEIFWZSR-UHFFFAOYSA-N 170.0923 8.73 1-Myristoyl-glycero-3-phosphocholine VXUOFDJKYGDUJI-OAQYLSRUSA-N 468.3075 5.33 1-O-Hexadecyl-2-O-acetyl-glyceryl-3-phosphorylcholine HVAUUPRFYPCOCA-AREMUKBSSA-N 562.3264 5.19 1-Oleoyl-2-hydroxy-glycero-3-phospho-(1'-rac-glycerol) FQQQKGAFQIIGLQ-VYFUBJQISA-N 533.2844 5.03 1-Oleoyl-2-myristoyl-glycero-3-phosphocholine KIVAJCJTVPWSRJ-OQHNRNOKSA-N 732.553 4.4 1-Oleoyl-glycero-3-phosphocholine YAMUFBLWGFFICM-PTGWMXDISA-N 522.3552 5.21 1-Oleoyl-glycero-3-phosphoethanolamine PYVRVRFVLRNJLY-MZMPXXGTSA-N 480.3076 5.45 1-Palmitoyl-2-arachidonoyl-glycero-3-phosphoserine DKLQKRSJZISZKW-KNFJROLASA-N 784.5128 5.44 1-Palmitoyl-2-azelaoylphosphatidylcholine GHQQYDSARXURNG-SSEXGKCCSA-N 666.433 4.95 1-Palmitoyl-2-docosahexaenoyl-glycero-3-phosphocholine IESVDEZGAHUQJU-ZLBXKVHBSA-N_No record 806.5695_828.5504 4.29 1-Palmitoyl-2-glutaryl phosphatidylcholine CDZVJFRXJAUXPP-UHFFFAOYSA-N 610.3723 5.18 1-Palmitoyl-2-oleoyl-glycero-3-phosphoethanolamine FHQVHHIBKUMWTI-OTMQOFQLSA-N 718.5346 4.56 1-Palmitoyl-2-oleoyl-glycerol YEJYLHKQOBOSCP-OZKTZCCCSA-N 577.517 5.57 1-Palmitoyl-glycero-3-phosphocholine ASWBNKHCZGQVJV-HSZRJFAPSA-N 496.3399_518.3214 5.25 1-Pentadecanoyl-glycero-3-phosphocholine RJZVWDTYEWCUAR-JOCHJYFZSA-N 482.3244 5.29 1-Stearoyl-2-arachidonoyl-glycero-3-phospho-(1'-myo-inositol) KRTOMQDUKGRFDJ-MWZLTEOLSA-N 887.5642 5.5 1-Stearoyl-2-arachidonoyl-glycero-3-phosphoserine SVOUGFFDROZBJI-DNALCEECSA-N_AJFWREUFUPEYII-PAHWMLEVSA-N 812.5430_834.5258 5.41 1-Stearoyl-2-arachidonyl-glycero-3-phosphocholine PSVRFUPOQYJOOZ-RYIOQAQXSA-N 810.5996 4.31 1-Stearoyl-2-docosahexaenoyl-glycero-3-phosphocholine FAUYAENFVCNTAL-PFFNLMTBSA-N 834.6002 4.26 1-Stearoyl-2-hydroxy-glycero-3-phosphocholine IHNKQIMGVNPMTC-RUZDIDTESA-N 524.37 5.09 1-Stearoyl-2-linoleoyl-glycero-3-phosphoethanolamine YDTWOEYVDRKKCR-KNERPIHHSA-N 744.553 4.52 1-Stearoyl-2-myristoyl-glycero-3-phosphocholine MZWGYEJOZNRLQE-KXQOOQHDSA-N 734.5676 4.41 2-(5-Oxovaleryl)phosphatidylcholine RKIDALSACBQVTN-HHHXNRCGSA-N 594.3754 4.84 2,2-Dimethylsuccinic acid GOHPTLYPQCTZSE-UHFFFAOYSA-N 145.0491 6.94 20-Hydroxyarachidonic acid NNDIXBJHNLFJJP-DTLRTWKJSA-N 321.2397 1.02 2-Amino-3-methoxybenzoic acid SXOPCLUOUFQBJV-UHFFFAOYSA-N 168.0649 1.15 2-Docosahexaenoyl-1-palmitoyl-glycero-3-phosphoethanolamine MPWUZHVZZKSTPV-MADBQMNMSA-N 764.5223 4.46 2-Docosahexaenoyl-1-stearoyl-glycero-3-phosphoethanolamine XYYHNDVKALDFHQ-OXHZBIAZSA-N 792.5535 4.43 2'-Hydroxy-beta-naphthoflavone QEXQTLSRHJGDRC-UHFFFAOYSA-N 287.0775 1.04 2-Hydroxychalcone UDOOPSJCRMKSGL-ZHACJKMWSA-N 225.0907 0.98 2-Imino-4-methylpiperidine GGDLOMFAKKVDPT-UHFFFAOYSA-N 113.1074 6.95 2-Linoleoyl-1-palmitoyl-glycero-3-phosphoethanolamine HBZNVZIRJWODIB-NHCUFCNUSA-N_DRIVXEVMDWCWLI-CAQMIEAISA-N 716.5207_738.5067 4.550_4.540 2-Oleoyl-1-palmitoyl-glycero-3-phosphocholine WTJKGGKOPKCXLL-VYOBOKEXSA-N 760.5829 4.37 2-Oleoyl-1-palmitoyl-glycero-3-phosphoserine OIWCYIUQAVBPGV-DAQGAKHBSA-N 762.5244 5.49 2-Oleoyl-1-stearoyl-glycero-3-phosphoserine AJFWREUFUPEYII-PAHWMLEVSA-N 790.5571 5.47 3,4-Dimethylbenzaldehyde POQJHLBMLVTHAU-UHFFFAOYSA-N 135.0807 8.32 3alpha,4beta,3alpha-Galactotetraose HEAHRYDVILRNFD-FGKFJTINSA-N 689.211 9.39 3alpha-Galactobiose QIGJYVCQYDKYDW-SDOYDPJRSA-N 707.2208 8.48 3alpha-Mannobiose QIGJYVCQYDKYDW-VXSGSMIHSA-N 707.2202 8.61 3-Amino-3-(4-fluorophenyl)propionic acid CPGFMWPQXUXQRX-UHFFFAOYSA-N 184.0726 8.33 3-Aminoquinoline SVNCRRZKBNSMIV-UHFFFAOYSA-N 145.0754 1.99 3-Cyclohexyl-1,1-dimethylurea PZWXYRDNQYUIIU-UHFFFAOYSA-N 171.1448 1.08 3-Cysteinylacetaminophen LLHICPSCVFRWDT-QMMMGPOBSA-N 271.0773 7.3 3-Dehydrocarnitine YNOWULSFLVIUDH-UHFFFAOYSA-N 116.1064 3.57 3-Hydroxybutyrylcarnitine UEFRDQSMQXDWTO-YGPZHTELSA-N 248.1501 7.32 3-Hydroxyhexadecanoylcarnitine XKAZIAFZAQAHHG-BPGUCPLFSA-N 416.3363 4.72 3-Hydroxyoleylcarnitine YBCVTTMMURGSEY-LMLDZDDJSA-N 442.352 4.64 3-Indoleacetic acid SEOVTRFCIGRIMH-UHFFFAOYSA-N 176.0696 1.27 3-Methylhistidine JDHILDINMRGULE-LURJTMIESA-N 170.092 9.14 3-Pyridylacetic acid WGNUNYPERJMVRM-UHFFFAOYSA-N 138.0549 5.83 4,5,7-Trihydroxyisoflavone TZBJGXHYKVUXJN-UHFFFAOYSA-N 271.0633 1.16 4-Guanidinobutyric acid TUHVEAJXIMEOSA-UHFFFAOYSA-N 146.1015 7.46 4H-3,1-Benzoxazin-4-one, 6-methyl-2-[(4-methylphenyl)amino]- GFWNGVKCDGYFKG-UHFFFAOYSA-N 134.0597 1.37 4-Hydroxy-4-methyl-2-pentanone 117.085 4.9 4-Hydroxybenzoic acid FJKROLUGYXJWQN-UHFFFAOYSA-N 121.0279 1.12 4-Hydroxyhippuric acid ZMHLUFWWWPBTIU-UHFFFAOYSA-N 196.0594 5.69 4-Hydroxy-N-methyl-N-isopropyltryptamine RXKGHZCQFXXWFQ-UHFFFAOYSA-N 233.1622 4.9 4-Hydroxyvalsartan ICSQZMPILLPFKC-XLDIYJRPSA-N 452.2279 3.88 4-Imidazoleacrylic acid LOIYMIARKYCTBW-OWOJBTEDSA-N 139.0498 1.89 4-Methyl-3-nitrobenzoic acid BBEWSMNRCUXQRF-UHFFFAOYSA-N_HSMNQINEKMPTIC-UHFFFAOYSA-N 136.0388_177.0653 2.49 4-Nitrobenzylamine ODVBBZFQPGORMJ-UHFFFAOYSA-N 136.0507 4.9 5,6-Dimethylbenzimidazole 147.0911 4.39 5-Aminovaleric acid JJMDCOVWQOJGCB-UHFFFAOYSA-N 100.0756 1.61 5-Cholesten-3-beta-7-alpha-diol 403.3606 3.66 5-Oxo-1-propyl-2-pyrrolidineacetic acid OLNRYIJLDVURDG-UHFFFAOYSA-N 186.1121 6.94 5'-S-Methyl-5'-thioadenosine WUUGFSXJNOTRMR-IOSLPCCCSA-N 298.0961 2.71 6-Aminocaproic acid SLXKOJJOQWFEFD-UHFFFAOYSA-N 114.0908 1.41 6-Hydroxycoumarin CJIJXIFQYOPWTF-UHFFFAOYSA-N 323.0553 5.51 7alpha-Hydroxy-3-oxo-4-cholestenoic acid SATGKQGFUDXGAX-SLTBQWEQSA-N 431.3152 1.23 9-Oxo-10(E),12(E)-octadecadienoic acid LUZSWWYKKLTDHU-SIGMCMEVSA-N 295.2265 1.06 Acetaminophen RZVAJINKPMORJF-UHFFFAOYSA-N 152.0704 1.34 Acetaminophen sulfate IGTYILLPRJOVFY-UHFFFAOYSA-N 232.0272 1.48 Acetylcarnitine RDHQFKQIGNGIED-MRVPVSSYSA-O 204.1235 6.95 Acetylcholine cation OIPILFWXSMYKGL-UHFFFAOYSA-N 146.1172 7.5 Acetyl-DL-carnitine RDHQFKQIGNGIED-UHFFFAOYSA-N 204.122 6.84 Adenine GFFGJBXGBJISGV-UHFFFAOYSA-N 136.0612 4.68 Adenosine 268.104 4.94 Adipoyl-L-carnitine BSVHAXJKBCWVDA-SNVBAGLBSA-N 290.159 7.47 Ala-Arg 246.1556 9.32 Ala-Ile ZSOICJZJSRWNHX-ACZMJKKPSA-N 203.1387 7.66 Ala-Leu RDIKFPRVLJLMER-UHFFFAOYSA-N 203.1384 7.46 Allothreonine AYFVYJQAPQTCCC-HRFVKAFMSA-N 120.0654 8 alpha,beta-Trehalose HDTRYLNUVZCQOY-BTLHAWITSA-N_GUBGYTABKSRVRQ-JMNOBNSJSA-N 360.1494_365.1050 8.48 alpha-L-Glu-Gly LSPKYLAFTPBWIL-BYPYZUCNSA-N 205.0856 0.95 alpha-Tocopherol GVJHHUAWPYXKBD-IEOSBIPESA-N 431.3894 3.67 alpha-Tocopherol (2) 431.3916 3.49 AMP UDMBCSSLTHHNCD-KQYNXXCUSA-N_ 348.0705_370.0515 8.770_8.750 Amphetamine KWTSXDURSIMDCE-QMMMGPOBSA-N 136.1085 4.47 Androstenedione AEMFNILZOJDQLW-QAGGRKNESA-N 287.2002 1.02 Androsterone 291.2357 4.53 Anisatin GEVWHIDSUOMVRI-QWNPAUMXSA-N 351.1045 1.78 Arginine ODKSFYDXXFIFQN-BYPYZUCNSA-N 175.119 9.19 Asparagine DCXYFEDJOCDNAF-REOHCLBHSA-N 133.068 8.48 Atorvastatin XUKUURHRXDUEBC-KAYWLYCHSA-N 559.2571 1.38 Benzenemethanol, alpha-[1-(ethylamino)ethyl]- BLJJUBZZYWYZNR-UHFFFAOYSA-N 180.1379 1.47 Benzothiazole IOJUPLGTWVMSFF-UHFFFAOYSA-N 136.0202 1.04 Benzyldimethylstearylammonium cation FWLORMQUOWCQPO-UHFFFAOYSA-N 388.3932 1.64 beta-Alanine UCMIRNVEIXFBKS-UHFFFAOYSA-N 90.0547 7.82 beta-Gentiobiose DLRVVLDZNNYCBX-LIZSDCNHSA-N 360.1495 8.61 Betaine KWIUHFFTVRNATP-UHFFFAOYSA-N 118.0861 6.6 Betaine aldehyde cation SXKNCCSPZDCRFD-UHFFFAOYSA-N 120.1016 5.77 beta-Nicotinamide adenine dinucleotide BAWFJGJZGIEFAR-OWXIGJDBSA-N 664.116 9.46 Biliverdin QBUVFDKTZJNUPP-BBROENKCSA-N 583.2542 2.23 Bis(2-ethylhexyl) adipate SAOKZLXYCUGLFA-UHFFFAOYSA-N 371.3151 0.87 Caffeine RYYVLZVUVIJVGH-UHFFFAOYSA-N 195.0879 1.24 Carbamic acid, N-(2,2-diphenylacetyl)-, ethyl ester ILSZPWZFQHSKLW-UHFFFAOYSA-N 167.0854 1.23 Carnitine PHIQHXFUZVPYII-ZCFIWIBFSA-N 162.1126_184.0941 7.500_7.510 Carnosine CQOVPNPJLQNMDC-ZETCQYMHSA-N 227.1141 9.29 Castanospermine JDVVGAQPNNXQDW-KFZVEZHISA-N 190.1068 5.34 Cefazolin MLYYVTUWGNIJIB-PKEIRNPWSA-N 455.0358_477.0183 5.510_5.520 Cellotetraose UYQJCPNSAVWAFU-FKROXMLKSA-N 689.209 9.63 Choline OEYIOHPDSNJKLS-UHFFFAOYSA-N 104.1069 5.14 Choline [M]+ 104.1065 8.33 Citalopram WSEQXVZVJXJVFP-UHFFFAOYSA-N 325.1716 2.45 Citrulline RHGKLRLOHDJJDR-BYPYZUCNSA-N 176.1026_198.0845 8.550_8.540 Clindamycin KDLRVYVGXIQJDK-AWPVFWJPSA-N 425.1882 4.97 Cotinine UIKROCXWUNQSPJ-VIFPVBQESA-N 177.1023 1.54 Cotinine N-beta-D-glucuronide XWZCZWKUGIQPJD-LKUTUIMVSA-N 353.1327 8.57 Creatine CVSVTCORWBXHQV-UHFFFAOYSA-N 263.1459 7.81 Creatinine DDRJAANPRJIHGJ-UHFFFAOYSA-N 227.1249_249.1068 4.880_4.890 Cyclobenzaprine JURKNVYFZMSNLP-UHFFFAOYSA-N 276.1748 2.46 Cystine LEVWYRKDKASIDU-IMJSIDKUSA-N 241.0309 9.63 Cytidine UHDGCWIWMRVCDJ-XVFCMESISA-N 244.0924 6.7 Cytidine 5'-diphosphocholine RZZPDXZPRHQOCG-OJAKKHQRSA-N 489.1144 9.55 D-alpha-Cyclohexylglycine WAMWSIDTKSNDCU-SSDOTTSWSA-N 158.1169 6.61 Decanoyl-L-carnitine LZOSYCMHQXPBFU-OAHLLOKOSA-N 316.2482 4.3 D-erythro-Sphingosine-1-phosphate DUYSYHSSBDVJSM-KRWOKUGFSA-N 380.255 5.98 Desalkylebastine OQAOREVBRZVXDS-UHFFFAOYSA-N 167.086 2.29 Desmethylcitalopram PTJADDMMFYXMMG-UHFFFAOYSA-N 311.1546 3.05 D-Fructose BJHIKXHVCXFQLS-UYFOZJQFSA-N 203.0522 7.53 Di(2,6-dimethyl-4-heptyl) phthalate ZTIBSRHEQOIADA-UHFFFAOYSA-N 419.3148 0.94 Di(3,7-dimethyl-1-octyl) phthalate KVZQPXDGIYJYLU-UHFFFAOYSA-N 447.3456 0.98 Diazepam AAOVKJBEBIDNHE-UHFFFAOYSA-N 285.0768 1.04 Dibutyl phthalate DOIRQSBPFJWKBE-UHFFFAOYSA-N 279.1588 0.95 Didodecyl 3,3'-thiodipropionate GHKOFFNLGXMVNJ-UHFFFAOYSA-N_No record 515.4117_532.4409 0.910_0.920 Diethylene glycol MTHSVFCYNBDYFN-UHFFFAOYSA-N 89.0595 1.74 Diethylene glycol monoethyl ether XXJWXESWEXIICW-UHFFFAOYSA-N_No record 135.1013_157.0833 1.36 Dihydrodaidzein JHYXBPPMXZIHKG-UHFFFAOYSA-N 149.0231 0.97 Dihydrosphingosine B OTKJDMGTUTTYMP-UHFFFAOYSA-N 302.3064 4.62 Diisopropylethylamine JGFZNNIVVJXRND-UHFFFAOYSA-N 130.1586 2.67 Dimethocaine OWQIUQKMMPDHQQ-UHFFFAOYSA-N 120.0449 3.08 Dimethyldioctadecylammonium cation OGQYPPBGSLZBEG-UHFFFAOYSA-N 550.6284 1.48 Dioctyl Phthalate MQIUGAXCHLFZKX-UHFFFAOYSA-N 391.284 0.93 Diphenhydramine ZZVUWRFHKOJYTH-UHFFFAOYSA-N 256.1683 2.29 DL-2-Aminocaprylic acid AKVBCGQVQXPRLD-UHFFFAOYSA-N 160.1328 5.84 DL-2-Methylglutamic acid QHSCIWIRXWFIGH-UHFFFAOYSA-N 160.06 9.36 DL-Indole-3-lactic acid XGILAAMKEQUXLS-UHFFFAOYSA-N 188.0703 5.38 DL-Laudanosine KGPAYJZAMGEDIQ-UHFFFAOYSA-N 358.2028 2.76 D-Pyroglutamic acid ODHCTXKNWHHXJC-GSVOUGTGSA-N 130.0495 8.32 epsilon-Caprolactam JBKVHLHDHHXQEQ-UHFFFAOYSA-N 227.1759 4.77 Ergothioneine SSISHJJTAXXQAX-ZETCQYMHSA-N 230.0965 7.55 Erucamide UAUDZVJPLUQNMU-KTKRTIGZSA-N 338.3421 1 Erythromycin ULGZDMOVFRHVEP-RWJQBGPGSA-N 734.4664 4.39 Ethyl imidazole-2-carboxylate UHYNYIGCGVDBTC-UHFFFAOYSA-N 141.0662 7.61 Ethyldiethanolamine HXBOYELRKUDYQB-UHFFFAOYSA-N 134.1171 5.72 Ethylenediaminetetraacetic acid KCXVZYZYPLLWCC-UHFFFAOYSA-N 293.0986_315.0800 9.36 Ethylhexadecyldimethylammonium cation VCAVAURZPNANDQ-UHFFFAOYSA-N 298.3472 1.74 FAD VWWQXMAJTJZDQX-UYBVJOGSSA-N 786.1652 9.29 Fosamine UCHDFLNGIZUADY-UHFFFAOYSA-N 152.0161 1.37 Gabapentin UGJMXCAKCUNAIE-UHFFFAOYSA-N 172.1327 5.99 Gabapentin related compound A JAWPQJDOQPSNIQ-UHFFFAOYSA-N 154.1229 1.27 Galacto-N-biose HMQPEDMEOBLSQB-UITYFYQISA-N 406.1304 8.32 Galactosamine MSWZFWKMSRAUBD-GASJEMHNSA-N 180.0857 8.29 gamma-glutamyl-glutamine JBFYFLXEJFQWMU-WDSKDSINSA-N 276.1204 9.28 gamma-Glutamylleucine MYFMARDICOWMQP-YUMQZZPRSA-N 261.1437 7.72 Glufosinate IAJOBQBIJHVGMQ-UHFFFAOYSA-N 182.0575 6.84 Glu-Gly-Arg PXXGVUVQWQGGIG-UHFFFAOYSA-N 361.1822 8.48 Glutamic acid WHUUTDBJXJRKMK-VKHMYHEASA-N 148.0599 8.49 Glutamine ZDXPYRJPNDTMRX-VKHMYHEASA-N 147.0757 8.32 Glutathione (reduced) No record_CTALFFOVOLJORS-UHFFFAOYSA-N 308.0907_330.0715 8.77 Glutathione, oxidized YPZRWBKMTBYPTK-BJDJZHNGSA-N 307.0832 9.86 Glycerophosphocholine SUHOQUVVVLNYQR-MRVPVSSYSA-N 258.1107_280.0922 8.330_8.320 Glycocholic acid RFDAIACWWDREDC-FRVQLJSFSA-N 448.3034 5.88 Glycodeoxycholic acid WVULKSPCQVQLCU-UHFFFAOYSA-N 450.3207 4.66 GMP No record 364.0656 9.31 Guanidine ZRALSGWEFCBTJO-UHFFFAOYSA-N 60.0554 6.08 Guanidinosuccinic acid VVHOUVWJCQOYGG-UHFFFAOYSA-N 176.0662 8.5 Guanine No record 152.0561 6.26 Guanosine No record_NYHBQMYGNKIUIF-UUOKFMHZSA-N 284.0995_306.0810 6.970_6.980 Heptadecasphing-4-enine RBEJCQPPFCKTRZ-CRUCTFTKSA-N 286.274 4.6 Heptadecasphinganine KFQUQCFJDMSIJF-DLBZAZTESA-N 288.2889 2.55 Hexadecyltrimethylammonium cation RLGQACBPNDBWTB-UHFFFAOYSA-N 284.3307 1.78 Hexaethylene glycol IIRDTKBZINWQAW-UHFFFAOYSA-N_No record 283.1750_300.2016 1.79 Hexanoyl-L-carnitine VVPRQWTYSNDTEA-LLVKDONJSA-N 260.1855 4.87 Hippuric acid QIAFMBKCNZACKA-UHFFFAOYSA-N 180.065 3.25 His-Ala FRJIAZKQGSCKPQ-FSPLSTOPSA-N 227.1136 9.07 Histamine No record 112.0872 8.05 Histatin 5 759.6374 4.91 Histidine No record 156.0764 9.26 Homoarginine No record 189.1341 9.09 H-Pro-Hyp-OH A No record 229.1181 8.36 Hypoxanthine FDGQSTZJBFJUBT-UHFFFAOYSA-N 137.0455 4.91 Ile-Lys UWBDLNOCIDGPQE-GUBZILKMSA-N 260.1962 8.76 Ile-Pro-Lys NLZVTPYXYXMCIP-UHFFFAOYSA-N 357.2498 8.88 Indigotin COHYTHOBJLSHDF-BUHFOSPRSA-N 263.0807 1.08 Indole-3-propionic acid No record 190.0847 1.22 Indole-6-carboxaldehyde VSPBWOAEHQDXRD-UHFFFAOYSA-N 146.0596 6.58 Inosine UGQMRVRMYYASKQ-KQYNXXCUSA-N 269.0876_291.0695 6.11 Inosine-5'-monophosphate No record_JCSGFHVFHSKIJH-UHFFFAOYSA-N 349.0530_371.0375 9.01 Isoleucine No record 132.1016 6.96 Isovaleryl-L-carnitine IGQBPDJNUXPEMT-SNVBAGLBSA-N 246.17 5.17 Ketamine YQEZLKZALYSWHR-UHFFFAOYSA-N 238.0988 2.11 Kynurenic acid No record 190.0504 5.97 Lactose B No record_AYRXSINWFIIFAE-OFGVQTFVSA-N 343.1241_365.1045 8.680_8.700 Lamotrigine PYZRQGJRPPTADH-UHFFFAOYSA-N 256.0153 2.34 L-Arachidonoylcarnitine RBFQHRALHSUPIA-JTPUQHSZSA-N 448.3418 3.33 Lauric acid diethanolamide AOMUHOFOVNGZAN-UHFFFAOYSA-N 288.251 1.18 Lauroyl-L-carnitine FUJLYHJROOYKRA-QGZVFWFLSA-N 344.2798 4.11 L-Citrulline RHGKLRLOHDJJDR-BYPYZUCNSA-N 174.0891 8.31 Linoleoylcarnitine MJLXQSQYKZWZCB-DQFWFXSYSA-N 424.3414 3.47 L-Lysine KDXKERNSBIXSRK-YFKPBYRVSA-N_No record 130.0860_147.1126 9.27 L-NG-Monomethylarginine NTNWOCRCBQPEKQ-YFKPBYRVSA-N 189.1336 8.92 Lumichrome ZJTJUVIJVLLGSP-UHFFFAOYSA-N 243.0867 1.85 Maltotetraose LUEWUZLMQUOBSB-CHYJJPLWSA-N 667.2285 9.66 Maltotriose RXVWSYJTUUKTEA-CGQAXDJHSA-N 527.1585 9.32 Melezitose QWIZNVHXZXRPDR-WSCXOGSTSA-N 527.1569 9.06 Memantine BUGYDGFZZOZRHP-UHFFFAOYSA-N 180.1741 1.37 Metformin XZWYZXLIPXDOLR-UHFFFAOYSA-N 130.1084 5.43 Methacholine cation NZWOPGCLSHLLPA-UHFFFAOYSA-N 160.1328 6.5 Methyl jasmonate No record 225.149 1.06 Metoclopramide TTWJBBZEZQICBI-UHFFFAOYSA-N 300.1473 3.06 Metoprolol IUBSYMUCCVWXPE-UHFFFAOYSA-N 268.1911 3.94 Metoprolol acid PUQIRTNPJRFRCZ-UHFFFAOYSA-N 268.1544 5.46 Mono-2-ethylhexyl phthalate DJDSLBVSSOQSLW-UHFFFAOYSA-N 301.1408 1.13 Monoelaidin RZRNAYUHWVFMIP-MDZDMXLPSA-N 339.2896 5.03 Monoethyl phthalate YWWHKOHZGJFMIE-UHFFFAOYSA-N 177.054 0.97 Monoisobutyl phthalate RZJSUWQGFCHNFS-UHFFFAOYSA-N 223.0961 0.97 Monoolein No record 357.2991 1.02 Myristoyl-L-carnitine PSHXNVGSVNEJBD-LJQANCHMSA-N 372.3123 3.75 N-(2,4-Dinitrophenyl)-DL-threonine PWOCOTZWYFGDMO-RRPHZQQHSA-N 180.0488 1.44 N-(3-(Aminomethyl)benzyl)acetamidine RODUKNYOEVZQPR-UHFFFAOYSA-N 178.1326 3.64 N-(4-Piperidinyl)acetamide YLWUSMHZABTZGP-UHFFFAOYSA-N 143.1175 5.65 N-(Octadecanoyl)sphing-4-enine-1-phosphocholine LKQLRGMMMAHREN-NWBJSICCSA-N 731.6048 4.94 N,N-Dimethylarginine No record 203.1499 8.69 N2,N2-Dimethylguanosine No record 312.1306 5.43 N8-Acetylspermidine No record 188.1756 8.56 N-Acetyl-5-hydroxytryptamine No record 219.1124 1.33 N-Acetylcytidine No record 286.1041 4.97 N-Acetyl-D-glucosamine OVRNDRQMDRJTHS-PVFLNQBWSA-N 204.0872 9.62 N-Acetyl-D-lactosamine HESSGHHCXGBPAJ-ZBELOFFLSA-N 384.1493_406.1316 8.180_8.160 N-Acetyl-D-norleucine JDMCEGLQFSOMQH-SSDOTTSWSA-N 132.1013 6.36 N-Acetylhistidine No record 198.0888 7.84 N-Acetyl-L-carnosine BKAYIFDRRZZKNF-VIFPVBQESA-N 269.1239 8.11 N-Acetyl-L-glutamine KSMRODHGGIIXDV-YFKPBYRVSA-N 189.0867 8.75 N-Acetyl-L-tyrosine CAHKINHBCWCHCF-JTQLQIEISA-N 178.086 6.83 N-Acetylneuraminic acid No record 310.113 9.08 N-Acetyl-S-geranylgeranyl-L-cysteine PKFBJSDMCRJYDC-VOLDSXALSA-N 458.2717 8.97 N-alpha-Methyl-L-lysine OLYPWXRMOFUVGH-LURJTMIESA-N 144.1013 7.03 N-Benzylglycine methyl ester UAWVZBDVSNLPDT-UHFFFAOYSA-N 180.1009 6.32 N-Desmethylmirtazapine FGLAMNFOHWVQOH-UHFFFAOYSA-N 252.1261 4.89 N-Docosanoyl-4-sphingenyl-1-O-phosphorylcholine FJJANLYCZUNFSE-TWKUQIQBSA-N 787.6674 4.88 N-epsilon-Acetyllysine No record 189.1232 7.81 Nicotinamide riboside cation JLEBZPBDRKPWTD-TURQNECASA-O 255.0981 7.21 N-Methylanthranilic acid No record 152.0775 1.06 N-Methyl-gamma-oxo-3-pyridinebutanamide WOOSCPWOYYLIHS-UHFFFAOYSA-N 193.0962 2.21 N-Methyllysine No record 161.128 9.04 N-Methylproline No record 130.086 6.88 N-Nervonoyl-D-erythro-sphingosylphosphorylcholine WKZHECFHXLTOLJ-QYKFWSDSSA-N 813.6846 4.86 N-Oleoyl-D-erythro-sphingosylphosphorylcholine NBEADXWAAWCCDG-QDDWGVBQSA-N 729.5895 4.94 Norleucine No record 132.1019 6.84 Norvaline No record 118.0865 4.82 Norvaline, 5-phosphono- VOROEQBFPPIACJ-UHFFFAOYSA-N 198.0523 8.58 N-Phthalyl-L-tryptophan HPTXLHAHLXOAKV-UHFFFAOYSA-N 335.0951 7.85 Nudifloramide JLQSXXWTCJPCBC-UHFFFAOYSA-N 153.0655 2.3 Octanoylcarnitine CXTATJFJDMJMIY-CYBMUJFWSA-N 288.2166 4.53 O-Desmethylvenlafaxine KYYIDSXMWOZKMP-UHFFFAOYSA-N 246.1812 8.98 Oleoyl-L-carnitine IPOLTUVFXFHAHI-WHIOSMTNSA-N 426.3572 3.37 Omeprazole sulfide XURCIPRUUASYLR-UHFFFAOYSA-N 330.1273 1.21 Omeprazole sulfone IXEQEYRTSRFZEO-UHFFFAOYSA-N 362.1158 1.15 Ondansetron FELGMEQIXOGIFQ-UHFFFAOYSA-N 294.159 3.31 p-Acetamidophenyl beta-D-glucuronide IPROLSVTVHAQLE-BYNIDDHOSA-N 350.0829 7.48 Palmitamide HSEMFIZWXHQJAE-UHFFFAOYSA-N 256.2632 1.93 Palmitoyl sphingomyelin RWKUXQNLWDTSLO-GWQJGLRPSA-N 703.5741 4.97 Palmitoylcarnitine XOMRRQXKHMYMOC-UHFFFAOYSA-N_No record 400.3422_422.3262 3.510_3.500 Pantothenic acid GHOKWGTUZJEAQD-UHFFFAOYSA-N_GNXFOGHNGIVQEH-UHFFFAOYSA-N 220.1173_242.0995 3.73 Pentaethylene glycol JLFNLZLINWHATN-UHFFFAOYSA-N 239.1486 1.74 Phe-Arg OZILORBBPKKGRI-RYUDHWBXSA-N 322.1855 8.47 Phenylacetyl-L-glutamine JFLIEFSWGNOPJJ-JTQLQIEISA-N 265.1199 5.75 Phenylglyoxylic acid FAQJJMHZNSSFSM-UHFFFAOYSA-N 149.0241 1.78 Phe-Phe GKZIWHRNKRBEOH-HOTGVXAUSA-N 313.1682 5.54 Phosphocholine YHHSONZFOIEMCP-UHFFFAOYSA-N 184.073 9.36 Phosphotyrosine No record 262.0508 9.65 Phthalic acid No record 167.0341 1.12 Piperine No record 286.1442 1.03 Pro-Ala FELJDCNGZFDUNR-WDSKDSINSA-N 187.1125 7.51 Pro-Leu ZKQOUHVVXABNDG-IUCAKERBSA-N 229.1544 7.51 Proline No record 116.0701 7.48 Proline (2) No record 116.0703_133.0970 9.31 Pyroglutamic acid No record 130.0495 8.49 Quinaldic acid LOAUVZALPPNFOQ-UHFFFAOYSA-N 174.0533 2.64 R-(-)-O-Desmethylvenlafaxine KYYIDSXMWOZKMP-HNNXBMFYSA-N 264.1964 4.15 Rabenzazole RUGYNGIMTAFTLP-UHFFFAOYSA-N 213.1133 5.33 rac-Didemethylcitalopram RKUKMUWCRLRPEJ-UHFFFAOYSA-N 297.1453 4.2 Riboflavin No record 377.1464 5.88 S-(5'-Adenosyl)-L-homocysteine ZJUKTBDSGOFHSH-WFMPWKQPSA-N_No record 385.1282_407.1100 8.49 S-Adenosyl-L-methionine MEFKEPWMEQBLKI-VYZPSVTPSA-N 399.1447 9.45 Sclareolide IMKJGXCIJJXALX-SHUKQUCYSA-N 501.3811 1.12 Securinine SWZMSZQQJRKFBP-VUDPYIQVSA-N 240.1017 5.7 Spermidine A No record 146.1631 9.99 Stachydrine CMUNUTVVOOHQPW-UHFFFAOYSA-N 144.1019 6.85 Stearoyl ethanolamide OTGQIQQTPXJQRG-UHFFFAOYSA-N 328.3205 2.72 Stearoyl-L-carnitine FNPHNLNTJNMAEE-HSZRJFAPSA-N 428.373 3.33 Taurine No record 126.0209 7.48 Taurocholic acid No record 516.2973_533.3240 5.91 Tauroursodeoxycholic acid BHTRKEVKTKCXOH-OGTVOWCVSA-N_No record 500.3021_517.3292 5.19 Temazepam glucuronide KFYGTOURBGCWNQ-RYQNVSPKSA-N 477.1042 6.21 Tetradecylamine PLZVEHJLHYMBBY-UHFFFAOYSA-N 214.2525 2.07 Tetraethylene glycol UWHCKJMYHZGTIT-UHFFFAOYSA-N_OYTCZOJKXCTBHG-UHFFFAOYSA-N 195.1223_212.1492 1.680_1.670 Tetrapentylammonium cation GJSGYPDDPQRWPK-UHFFFAOYSA-N 298.3469 1.65 Theophylline ZFXYFBGIUFBOJW-UHFFFAOYSA-N 181.0718 1.8 Thiamine cation JZRWCGZRTZMZEH-UHFFFAOYSA-N 265.1118 6.61 Thr-Arg HYLXOQURIOCKIH-VQVTYTSYSA-N 276.1671 9.4 Thr-Glu-Arg FHDLKMFZKRUQCE-UHFFFAOYSA-N 405.2087 8.37 Thromboxane B3 OYPPJMLKAYYWHH-NXJDUNGTSA-N 367.2079 1.47 TMAO No record 76.0754 5.43 trans-Nicotine-1'-oxide RWFBQHICRCUQJJ-TVKKRMFBSA-N 179.1178 6.11 trans-Zeatin UZKQTCBAMSWPJD-FARCUNLSSA-N 220.1203 5.66 Trazodone PHLBKPHSAVXXEF-UHFFFAOYSA-N 372.1567 2.85 Tri-2-ethylhexyl trimellitate KRADHMIOFJQKEZ-UHFFFAOYSA-N 547.4013 0.92 Tributyl phosphate STCOOQWBFONSKY-UHFFFAOYSA-N 267.1687 0.98 Tridodecylmethylammonium cation RQPWVAXZWDTDPH-UHFFFAOYSA-N 368.4249 1.69 Triethanolamine GSEJCLTVZPLZKY-UHFFFAOYSA-N 150.1122 6.41 Triethylene glycol monobutyl ether COBPKKZHLDDMTB-UHFFFAOYSA-N 133.0854 1.68 Triethylhexyammonium cation GCRCSLNXFKCFHB-UHFFFAOYSA-N 102.1277 3.77 Trigonelline WWNNZCOKKKDOPX-UHFFFAOYSA-N_HCUARRIEZVDMPT-UHFFFAOYSA-N 138.0547_160.0359 7.21 Tripropylene glycol LCZVSXRMYJUNFX-UHFFFAOYSA-N_No record 193.1427_210.1712 1.25 Tris(2-butoxyethyl) phosphate WTLBZVNBAKMVDP-UHFFFAOYSA-N 399.2494 0.97 Tyr-Arg-Gly-Asp-Ser 299.1391 1.01 Tyrosine No record 182.0801 7.43 UMP No record 325.045 8.85 METABOLITES_END #END