#METABOLOMICS WORKBENCH tcavallo_20160901_104750 DATATRACK_ID:717 STUDY_ID:ST000457 ANALYSIS_ID:AN000716 PROJECT_ID:PR000353 VERSION 1 CREATED_ON September 8, 2016, 12:54 pm #PROJECT PR:PROJECT_TITLE Metabolomics of Mice Cohousing and Microbiota Transfer PR:PROJECT_SUMMARY "Metabolomics analysis was performed on twelve mice serum samples from Dr. PR:PROJECT_SUMMARY Martin Blaser's laboratory at NYU school of medicine. Serum from week 15 mice PR:PROJECT_SUMMARY were analyzed: (a) mice received low-dose antibiotics until week 4 (STAT), (b) PR:PROJECT_SUMMARY mice received no antibiotics (control), (c) mice received low dose antibiotics PR:PROJECT_SUMMARY (STAT) and then cohoused with control animals (STAT-coho), (d) mice received no PR:PROJECT_SUMMARY antibiotics and then were cohoused with STAT animals (Control-coho). In this PR:PROJECT_SUMMARY collaboration, we are interested in the metabolic differences among these PR:PROJECT_SUMMARY groups. PR:INSTITUTE New York University PR:DEPARTMENT Langone Medical Center PR:LAST_NAME Blaser PR:FIRST_NAME Martin PR:ADDRESS 550 First Avenue, BCD 689, New York, NY 10016 PR:EMAIL martin.blaser@nyumc.edu PR:PHONE 646-501-4386 #STUDY ST:STUDY_TITLE Metabolomics of Mice Cohousing and Microbiota Transfer ST:STUDY_SUMMARY The mice serum samples were extracted and prepared for a combined flow injection ST:STUDY_SUMMARY (FIA) and LC-MS/MS assay (Biocrates AbsoluteIDQ® p180 kit). The Biocrates ST:STUDY_SUMMARY AbsoluteIDQ® p180 kit (Biocrates Life Sciences AG, Innsbruck, Austria) can ST:STUDY_SUMMARY quantitatively measure ~188 biologically relevant metabolites from five analyte ST:STUDY_SUMMARY groups (acylcarnitines, amino acids, biogenic amines, glycerophospho- and ST:STUDY_SUMMARY sphingolipids, and hexoses) on a triple quadrupole mass spectrometer. ST:INSTITUTE RTI International ST:DEPARTMENT Discovery-Sciences-Technology (DST) ST:LABORATORY RTI Regional Comprehensive Metabolomics Resource Core (RTI RCMRC) ST:LAST_NAME Sumner ST:FIRST_NAME Susan ST:ADDRESS 3040 E Cornwallis Road, Research Triangle Park, NC 27709 ST:EMAIL ssumner@rti.org ST:PHONE 919-541-7479 ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 12 #SUBJECT SU:SUBJECT_TYPE Animal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - S111 Group:Stat ID=S111_STAT; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_53_0_1_1_00_1010973191.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_53_1_1_1_00_1010973191.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_53_0_1_1_00_1010973191.wiff SUBJECT_SAMPLE_FACTORS - TP01 Group:Study Total Pool ID=Study TP; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_65_0_1_1_00_1010973202.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_65_1_1_1_00_1010973202.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_65_0_1_1_00_1010973202.wiff SUBJECT_SAMPLE_FACTORS - C36 Group:Control-COHO ID=C36_Control-COHO; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_77_0_1_1_00_1010973217.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_77_1_1_1_00_1010973217.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_77_0_1_1_00_1010973217.wiff SUBJECT_SAMPLE_FACTORS - C35 Group:Control-COHO ID=C35_Control-COHO; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_89_0_1_1_00_1010973221.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_89_1_1_1_00_1010973221.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_89_0_1_1_00_1010973221.wiff SUBJECT_SAMPLE_FACTORS - S58 Group:STAT-COHO ID=S58_STAT-COHO; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_06_0_1_1_00_1010973236.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_06_1_1_1_00_1010973236.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_06_0_1_1_00_1010973236.wiff SUBJECT_SAMPLE_FACTORS - C42 Group:Control-COHO ID=C42_Control-COHO; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_30_0_1_1_00_1010973255.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_30_1_1_1_00_1010973255.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_30_0_1_1_00_1010973255.wiff SUBJECT_SAMPLE_FACTORS - S60 Group:STAT-COHO ID=S60_STAT-COHO; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_42_0_1_1_00_1010973260.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_42_1_1_1_00_1010973260.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_42_0_1_1_00_1010973260.wiff SUBJECT_SAMPLE_FACTORS - C97 Group:Control ID=C97_Control; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_54_0_1_1_00_1010973274.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_54_1_1_1_00_1010973274.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_54_0_1_1_00_1010973274.wiff SUBJECT_SAMPLE_FACTORS - S104 Group:Stat ID=S104_STAT; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_66_0_1_1_00_1010973289.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_66_1_1_1_00_1010973289.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_66_0_1_1_00_1010973289.wiff SUBJECT_SAMPLE_FACTORS - C38 Group:Control ID=C38_Control; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_78_0_1_1_00_1010973293.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_78_1_1_1_00_1010973293.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_78_0_1_1_00_1010973293.wiff SUBJECT_SAMPLE_FACTORS - TP02 Group:Study Total Pool ID=Study TP; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_07_0_1_1_00_1010973319.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_07_1_1_1_00_1010973319.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_07_0_1_1_00_1010973319.wiff SUBJECT_SAMPLE_FACTORS - C94 Group:Control ID=C94_Control; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_19_0_1_1_00_1010973323.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_19_1_1_1_00_1010973323.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_19_0_1_1_00_1010973323.wiff SUBJECT_SAMPLE_FACTORS - S56 Group:STAT-COHO ID=S56_STAT-COHO; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_31_0_1_1_00_1010973338.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_31_1_1_1_00_1010973338.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_31_0_1_1_00_1010973338.wiff SUBJECT_SAMPLE_FACTORS - TP03 Group:Study Total Pool ID=Study TP; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_43_0_1_1_00_1010973342.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_43_1_1_1_00_1010973342.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_43_0_1_1_00_1010973342.wiff SUBJECT_SAMPLE_FACTORS - S54 Group:Stat ID=S54_STAT; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_55_0_1_1_00_1010973357.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_55_1_1_1_00_1010973357.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_55_0_1_1_00_1010973357.wiff SUBJECT_SAMPLE_FACTORS - PBS_01 Group:- ID=-; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_13_0_1_1_10_11000002.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_13_1_1_1_10_11000002.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_13_0_1_1_10_11000002.wiff SUBJECT_SAMPLE_FACTORS - PBS_02 Group:- ID=-; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_25_0_1_1_10_11000002.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_25_1_1_1_10_11000002.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_25_0_1_1_10_11000002.wiff SUBJECT_SAMPLE_FACTORS - PBS_03 Group:- ID=-; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_37_0_1_1_10_11000002.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_37_1_1_1_10_11000002.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_37_0_1_1_10_11000002.wiff SUBJECT_SAMPLE_FACTORS - p180 Cal1 Group:- ID=-; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_49_0_1_1_02_20000611.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_49_1_1_1_02_20000611.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_49_0_1_1_02_20000611.wiff SUBJECT_SAMPLE_FACTORS - p180 Cal2 Group:- ID=-; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_61_0_1_1_13_20000612.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_61_1_1_1_13_20000612.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_61_0_1_1_13_20000612.wiff SUBJECT_SAMPLE_FACTORS - p180 Cal3 Group:- ID=-; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_73_0_1_1_14_20000613.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_73_1_1_1_14_20000613.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_73_0_1_1_14_20000613.wiff SUBJECT_SAMPLE_FACTORS - p180 Cal4 Group:- ID=-; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_85_0_1_1_15_20000614.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_85_1_1_1_15_20000614.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_85_0_1_1_15_20000614.wiff SUBJECT_SAMPLE_FACTORS - p180 Cal5 Group:- ID=-; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_02_0_1_1_16_20000615.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_02_1_1_1_16_20000615.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_02_0_1_1_16_20000615.wiff SUBJECT_SAMPLE_FACTORS - p180 Cal6 Group:- ID=-; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_14_0_1_1_17_20000616.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_14_1_1_1_17_20000616.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_14_0_1_1_17_20000616.wiff SUBJECT_SAMPLE_FACTORS - p180 Cal7 Group:- ID=-; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_26_0_1_1_18_20000617.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_26_1_1_1_18_20000617.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_26_0_1_1_18_20000617.wiff SUBJECT_SAMPLE_FACTORS - p180 QC1 Group:- ID=-; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_38_0_1_1_03_493393.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_38_1_1_1_03_493393.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_38_0_1_1_03_493393.wiff SUBJECT_SAMPLE_FACTORS - p180 QC2 Group:- ID=-; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_50_0_1_1_04_493401.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_50_1_1_1_04_493401.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_50_0_1_1_04_493401.wiff SUBJECT_SAMPLE_FACTORS - p180 QC3 Group:- ID=-; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_62_0_1_1_05_493415.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_62_1_1_1_05_493415.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_62_0_1_1_05_493415.wiff #COLLECTION CO:COLLECTION_SUMMARY Serum was collected via standard operating procedures. #TREATMENT TR:TREATMENT_SUMMARY STAT - low dose antibiotics until week 4 STAT-COHO -STAT treated mice were TR:TREATMENT_SUMMARY cohoused with Control mice Control-COHO - Control mice were cohoused with STAT TR:TREATMENT_SUMMARY treated mice Control – No antibiotics #SAMPLEPREP SP:SAMPLEPREP_SUMMARY "Sample Preparation Prior to Biocrates p180 Kit Plate Analysis: Thawed serum SP:SAMPLEPREP_SUMMARY samples were vortexed for 30 seconds. Whole study pooled QC samples were created SP:SAMPLEPREP_SUMMARY by combining 10 µL aliquot from each of the study samples into a 2 mL LoBind SP:SAMPLEPREP_SUMMARY eppendorf tube. This QC pooled sample was then vortexed for 30 sec. Then, three SP:SAMPLEPREP_SUMMARY whole study pooled QC samples of 30 µL each were aliquoted into 2 mL LoBind SP:SAMPLEPREP_SUMMARY eppendorf tubes. Study samples were generated by aliquoting 30 µL from each SP:SAMPLEPREP_SUMMARY original sample vial into 2 mL LoBind eppendorf tubes. For extraction, 1,000 µL SP:SAMPLEPREP_SUMMARY of cold 3:3:2 Acetonitrile:Isopropyl Alcohol:Water (v/v/v) was added to each SP:SAMPLEPREP_SUMMARY tube and vortexed for 5 min at 4 °C. The samples were then centrifuged at 4 °C SP:SAMPLEPREP_SUMMARY and at 14,000 rcf for 2 min. A 450 µL aliquot of the supernatant from each SP:SAMPLEPREP_SUMMARY sample was transferred into pre-labeled 2.0 mL LoBind eppendorf tubes and stored SP:SAMPLEPREP_SUMMARY at -80 °C. Samples were then dried on a lyophilizer overnigh. The residue was SP:SAMPLEPREP_SUMMARY reconstituted in 30 µL of 85:15 Ethanol:Water, v/v, and vortexed. Then, the SP:SAMPLEPREP_SUMMARY samples were centrifuged at 4 °C for 4 min at 16,000 rcf. Biocrates Plate SP:SAMPLEPREP_SUMMARY Preparation: A Biocrates p180 kit was prepared following the AbsoluteIDQ™ p180 SP:SAMPLEPREP_SUMMARY Kit metabolomics procedure. Briefly, an internal standard mix was added to 95 of SP:SAMPLEPREP_SUMMARY the 96 wells. Next, zero samples, QC standards and calibration standards were SP:SAMPLEPREP_SUMMARY added to their corresponding wells. The study samples and pooled QC Samples (20 SP:SAMPLEPREP_SUMMARY µL) were then added to the appropriate wells and dried for 30 minutes under SP:SAMPLEPREP_SUMMARY nitrogen flow. The plate was derivatized using a 5% phenylisothiocyanate (PITC) SP:SAMPLEPREP_SUMMARY solution in (1:1:1) ethanol:pyridine:water (v/v/v) and, then, incubated for 20 SP:SAMPLEPREP_SUMMARY minutes followed by a drying step under nitrogen flow. An extraction solvent (5 SP:SAMPLEPREP_SUMMARY mM ammonium acetate in methanol) was added to all wells. The plate was then SP:SAMPLEPREP_SUMMARY shaken and centrifuged. After centrifugation, 150 µL was removed and SP:SAMPLEPREP_SUMMARY transferred to a second 96-well plate (LCMS plate). This second plate was SP:SAMPLEPREP_SUMMARY diluted with 150 µL of HPLC grade water for a subsequent LCMS (MRM analysis) SP:SAMPLEPREP_SUMMARY for measuring amino acids and biogenic amines. All wells in the original plate SP:SAMPLEPREP_SUMMARY were diluted with 400 µL of flow injection analysis (FIA) Running Solvent for a SP:SAMPLEPREP_SUMMARY FIA-MS (MRM analysis) for measuring lipids, acylcarnitines, and hexose. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 1100 CH:COLUMN_NAME Agilent Eclipse XDB-C18 (100 x 3.0mm,3.5um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME ABI Sciex API 4000 QTrap MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Intensity MS_METABOLITE_DATA_START Samples S104 C97 p180 Cal1 TP03 S58 p180 Cal7 C94 S54 PBS_02 p180 Cal4 p180 QC3 TP01 S60 p180 Cal5 S56 PBS_03 C42 C36 S111 TP02 p180 Cal2 PBS_01 C38 p180 QC1 C35 p180 Cal3 p180 QC2 p180 Cal6 Factors Group:Stat Group:Control Group:- Group:Study Total Pool Group:STAT-COHO Group:- Group:Control Group:Stat Group:- Group:- Group:- Group:Study Total Pool Group:STAT-COHO Group:- Group:STAT-COHO Group:- Group:Control-COHO Group:Control-COHO Group:Stat Group:Study Total Pool Group:- Group:- Group:Control Group:- Group:Control-COHO Group:- Group:- Group:- C0 30 36.6 0.11 33.6 28.4 0.117 27.4 29.4 0.802 0.106 74.3 28.3 25.8 0.121 29.5 0.807 33.2 24.2 34.7 31.5 0.112 0.854 23.9 32.2 29 0.102 62.1 0.115 C10 0.062 0.069 0.036 0.067 0.069 0.024 0.054 0.067 0.027 0.026 3.33 0.056 0.061 0.025 0.069 0.026 0.056 0.061 0.063 0.066 0.038 0.025 0.058 0.499 0.064 0.037 2.22 0.022 C10:1 0.083 0.091 0.038 0.092 0.118 0.039 0.093 0.091 0.033 0.042 0.077 0.084 0.085 0.037 0.092 0.033 0.074 0.108 0.116 0.096 0.038 0.029 0.095 0.09 0.099 0.048 0.107 0.036 C10:2 0.025 0.028 0.021 0.027 0.028 0.021 0.027 0.027 0.008 0.015 0.028 0.024 0.023 0.02 0.026 0.008 0.025 0.026 0.027 0.026 0.017 0.008 0.026 0.031 0.023 0.02 0.03 0.021 C12 0.038 0.036 0.025 0.044 0.054 0.021 0.038 0.035 0.025 0.022 6.7 0.041 0.031 0.02 0.048 0.025 0.037 0.043 0.043 0.039 0.027 0.022 0.034 0.711 0.047 0.03 4.36 0.021 C12-DC 0.051 0.056 0.057 0.06 0.057 0.048 0.057 0.059 0.053 0.055 0.033 0.054 0.062 0.053 0.056 0.047 0.057 0.056 0.059 0.056 0.058 0.05 0.055 0.046 0.053 0.052 0.042 0.051 C12:1 0.091 0.087 0.037 0.087 0.119 0.026 0.084 0.088 0.031 0.032 0.048 0.082 0.091 0.023 0.086 0.026 0.08 0.105 0.1 0.094 0.034 0.031 0.086 0.054 0.104 0.039 0.062 0.025 C14 0.049 0.052 0.021 0.063 0.079 0.02 0.052 0.05 0.012 0.022 3.92 0.062 0.049 0.019 0.075 0.013 0.048 0.064 0.059 0.059 0.021 0.01 0.05 0.896 0.088 0.019 2.52 0.02 C14:1 0.049 0.037 0.004 0.058 0.071 0.003 0.051 0.043 0.002 0.005 0.058 0.049 0.041 0.004 0.076 0.003 0.035 0.059 0.057 0.049 0.007 0.004 0.04 0.066 0.064 0.003 0.074 0.004 C14:1-OH 0.013 0.011 0.006 0.011 0.014 0.006 0.01 0.011 0.003 0.004 0.021 0.012 0.01 0.006 0.013 0.003 0.01 0.014 0.01 0.015 0.006 0.003 0.01 0.014 0.015 0.007 0.015 0.006 C14:2 0.015 0.013 0.003 0.021 0.028 0.003 0.019 0.018 0.003 0.002 0.017 0.021 0.015 0.002 0.028 0.002 0.015 0.024 0.02 0.019 0.007 0.003 0.018 0.029 0.024 0.006 0.024 0.002 C14:2-OH 0.013 0.015 0.024 0.011 0.013 0.022 0.012 0.012 0.009 0.027 0.011 0.011 0.012 0.023 0.013 0.007 0.011 0.011 0.013 0.015 0.026 0.008 0.01 0.01 0.014 0.033 0.013 0.019 C16 0.133 0.163 0.007 0.151 0.166 0.008 0.126 0.128 0.005 0.005 6.66 0.136 0.133 0.006 0.143 0.005 0.127 0.12 0.131 0.148 0.008 0.004 0.11 0.786 0.203 0.007 4.26 0.007 C16-OH 0.02 0.025 0.006 0.023 0.022 0.006 0.018 0.024 0.002 0.005 0.009 0.018 0.022 0.006 0.023 0.004 0.02 0.018 0.019 0.022 0.005 0.003 0.018 0.008 0.023 0.004 0.01 0.005 C16:1 0.047 0.048 0.051 0.051 0.061 0.044 0.054 0.048 0.017 0.042 0.03 0.047 0.048 0.04 0.058 0.022 0.045 0.053 0.057 0.049 0.05 0.019 0.046 0.038 0.061 0.046 0.039 0.04 C16:1-OH 0.016 0.014 0.005 0.016 0.015 0.007 0.014 0.017 0.006 0.005 0.013 0.015 0.014 0.006 0.012 0.003 0.016 0.014 0.017 0.014 0.005 0.004 0.014 0.012 0.016 0.005 0.016 0.005 C16:2 0.016 0.012 0.009 0.015 0.023 0.007 0.016 0.012 0.004 0.004 0.009 0.017 0.015 0.005 0.018 0.004 0.015 0.019 0.02 0.02 0.007 0.005 0.015 0.01 0.018 0.006 0.008 0.005 C16:2-OH 0.022 0.024 0.015 0.021 0.021 0.018 0.019 0.023 0.016 0.019 0.02 0.019 0.023 0.015 0.02 0.02 0.018 0.023 0.021 0.021 0.02 0.017 0.019 0.023 0.025 0.021 0.029 0.016 C18 0.05 0.051 0.008 0.047 0.051 0.007 0.06 0.043 0.004 0.007 3.91 0.039 0.039 0.004 0.049 0.006 0.041 0.034 0.054 0.04 0.005 0.004 0.047 0.806 0.046 0.009 2.37 0.004 C18:1 0.143 0.14 0.021 0.158 0.178 0.004 0.126 0.128 0.01 0.009 0.066 0.131 0.121 0.009 0.168 0.008 0.112 0.146 0.151 0.151 0.014 0.009 0.117 0.086 0.192 0.013 0.09 0.008 C18:1-OH 0.02 0.017 0.016 0.024 0.025 0.017 0.02 0.024 0.012 0.016 0.016 0.02 0.026 0.013 0.025 0.011 0.02 0.025 0.018 0.021 0.018 0.013 0.018 0.017 0.028 0.019 0.015 0.013 C18:2 0.08 0.075 0.006 0.1 0.115 0.004 0.087 0.081 0.005 0.006 0.043 0.078 0.073 0.005 0.104 0.006 0.067 0.083 0.094 0.091 0.007 0.004 0.072 0.049 0.108 0.006 0.051 0.005 C2 10.1 13.6 0.025 14.7 20.7 0.026 12.3 11.2 0.03 0.022 17.3 12.4 8.28 0.019 18.8 0.033 12.1 13.8 16.2 14.5 0.026 0.03 12.1 4.28 11.7 0.032 13 0.024 C3 0.389 0.427 0.009 0.546 0.406 0.011 0.33 0.436 0.012 0.012 7.73 0.463 0.45 0.011 0.59 0.008 0.699 0.61 0.39 0.514 0.008 0.012 0.415 0.722 0.757 0.013 4.97 0.011 C3-DC (C4-OH) 0.054 0.136 0.025 0.126 0.115 0.023 0.13 0.119 0.013 0.017 0.018 0.092 0.057 0.017 0.121 0.012 0.094 0.094 0.114 0.108 0.018 0.009 0.062 0.055 0.145 0.024 0.039 0.016 C3-OH 0.013 0.014 0.008 0.011 0.011 0.011 0.012 0.011 0.011 0.009 0.002 0.01 0.012 0.008 0.012 0.008 0.01 0.01 0.012 0.014 0.009 0.01 0.011 0.008 0.01 0.01 0.006 0.01 C3:1 0.018 0.016 0.008 0.011 0.016 0.006 0.014 0.012 0.008 0.006 0.007 0.011 0.012 0.006 0.013 0.008 0.016 0.017 0.013 0.018 0.007 0.009 0.01 0.009 0.011 0.007 0.008 0.006 C4 0.311 0.42 0.022 0.442 0.448 0.013 0.346 0.354 0.016 0.011 7.13 0.388 0.337 0.012 0.499 0.012 0.651 0.491 0.407 0.423 0.021 0.01 0.324 0.736 0.467 0.022 4.46 0.01 C4:1 0.021 0.024 0.012 0.022 0.024 0.01 0.021 0.017 0.012 0.012 0.027 0.017 0.021 0.011 0.021 0.01 0.021 0.018 0.02 0.023 0.012 0.012 0.018 0.02 0.025 0.012 0.023 0.011 C6 (C4:1-DC) 0.063 0.046 0.033 0.077 0.101 0.031 0.073 0.065 0.011 0.036 3.69 0.069 0.052 0.029 0.095 0.008 0.055 0.08 0.092 0.086 0.036 0.011 0.075 0.38 0.075 0.036 2.33 0.03 C5 0.096 0.103 0.015 0.119 0.1 0.02 0.1 0.101 0.029 0.021 7.97 0.094 0.139 0.014 0.125 0.021 0.139 0.139 0.101 0.125 0.019 0.028 0.083 0.833 0.178 0.019 4.92 0.015 C5-M-DC 0.031 0.036 0.046 0.036 0.037 0.026 0.03 0.036 0.026 0.021 0 0.033 0.037 0.021 0.029 0.026 0.032 0.03 0.037 0.038 0.039 0.028 0.036 0.025 0.032 0.022 0.011 0.022 C5-OH (C3-DC-M) 0.157 0.18 0.194 0.178 0.189 0.135 0.142 0.133 0.239 0.108 0.125 0.142 0.171 0.104 0.169 0.207 0.165 0.148 0.178 0.177 0.141 0.226 0.148 0.148 0.17 0.125 0.155 0.134 C5:1 0.026 0.037 0.04 0.03 0.036 0.032 0.035 0.027 0.023 0.039 0.039 0.025 0.034 0.028 0.037 0.023 0.041 0.046 0.029 0.033 0.038 0.025 0.029 0.045 0.031 0.044 0.041 0.033 C5:1-DC 0.018 0.022 0.008 0.015 0.015 0.004 0.013 0.008 0.006 0.006 0.016 0.013 0.016 0.005 0.017 0.005 0.013 0.015 0.013 0.018 0.008 0.004 0.012 0.011 0.014 0.007 0.012 0.005 C5-DC (C6-OH) 0.014 0.018 0.009 0.018 0.019 0.011 0.012 0.012 0.007 0.012 0.012 0.011 0.018 0.007 0.016 0.007 0.014 0.012 0.016 0.02 0.01 0.007 0.013 0.02 0.022 0.013 0.018 0.01 C6:1 0.015 0.017 0.007 0.014 0.021 0.142 0.015 0.013 0.008 0.032 0.011 0.015 0.014 0.055 0.021 0.008 0.016 0.016 0.017 0.016 0.007 0.007 0.017 0.011 0.015 0.019 0.016 0.091 C7-DC 0.021 0.022 0.013 0.022 0.028 0.008 0.022 0.022 0.006 0.01 0.014 0.019 0.024 0.008 0.019 0.006 0.023 0.026 0.025 0.028 0.011 0.007 0.021 0.017 0.023 0.014 0.018 0.007 C8 0.087 0.076 0.066 0.083 0.084 0.05 0.064 0.083 0.036 0.063 4.89 0.061 0.078 0.053 0.084 0.033 0.066 0.08 0.075 0.084 0.068 0.035 0.072 0.346 0.084 0.065 2.98 0.052 C9 0.008 0.009 0.022 0.007 0.007 0.017 0.009 0.01 0.004 0.017 0.019 0.006 0.008 0.013 0.01 0.006 0.009 0.006 0.008 0.009 0.022 0.006 0.009 0.013 0.008 0.024 0.022 0.013 Ala 333 417 20.8 350 204 1610 337 350 0.148 382 1000 321 324 861 249 0 389 248 277 346 40.2 0.197 234 315 413 190 679 1160 Arg 119 159 5.06 137 122 339 139 119 0.075 107 214 119 121 219 115 0.031 141 108 116 134 9.64 0.157 95 93.7 126 52.1 181 274 Asn 35.3 40.8 5.25 37 23.1 406 33.2 35.5 0.666 104 239 32.1 43.5 209 26.8 0.742 31.9 26.1 24.1 36 9.87 0.649 25.9 17.7 67.1 45.6 138 286 Asp 15.7 11.1 3.52 17.6 9.7 375 10.5 9.38 1.25 92.5 273 11.4 18.3 250 10.2 1.7 19.9 12.1 10.3 17.7 11.8 1.37 13.5 14.8 17.4 53.7 146 279 Cit 58.4 64.6 5.14 61.5 51.5 402 54.9 45.7 0 93.9 269 53.2 56.3 218 55.1 0 65.4 53.7 45.8 56.9 10.2 0.047 46.7 24.9 76.4 47.9 137 288 Gln 548 822 19.5 641 659 1600 606 609 0 403 867 574 516 764 622 0 638 586 523 630 39.5 0 465 303 751 212 677 1230 Glu 46.5 37.5 8.54 51.5 35.8 764 31.8 30.3 0.474 208 517 44.1 55.8 447 29.9 0.476 59.6 45.2 33.6 49.5 20.4 0.584 43.3 179 77.8 106 384 576 Gly 210 220 24.9 217 151 2030 173 204 0 510 1170 192 226 991 179 0 199 193 191 209 48.3 0 147 205 294 260 850 1460 His 53.8 63.7 5.13 63.9 53.4 408 54.2 50.7 0 102 236 55.7 53.5 205 59.4 0 71.7 53.8 55.6 60.8 9.61 0 45.6 67.6 80.1 49.9 181 285 Ile 66.1 94.3 5.03 69.9 53.7 380 65 59.2 0.037 102 241 61.9 72.9 228 74.3 0 76.3 69.8 57.7 70.1 8.92 0.026 43.9 67.1 60.9 51.3 182 290 Leu 105 149 5.49 118 92.2 368 107 96.5 0 93.9 238 101 114 254 117 0 133 113 98 109 8.69 0 74.2 120 96.6 47.1 205 288 Lys 257 351 8.68 254 167 780 250 252 0 213 465 232 285 404 227 0 271 193 233 260 21.3 0 170 176 232 101 390 601 Met 59.7 93.5 4.9 78.9 41.6 372 92.3 131 0.028 106 242 67.5 90 225 55.7 0.019 93.5 58.1 51.9 84.9 9.53 0.718 48.5 22 93.8 47.9 163 301 Orn 49.9 65.4 4.94 46.6 29.6 389 40.5 46.6 0 100 215 41.9 50.7 192 35.6 0 56.1 31.5 33.9 47 10.4 0 27.3 46.7 50.1 48.3 161 320 Phe 53.4 67.9 4.51 68.4 52.9 373 60.6 56 0 103 233 57.2 64.9 229 62.5 0 72.2 61.2 50.2 64.2 9.56 0 45 60.9 85.3 52.9 183 294 Pro 83 109 8.59 95.8 63.5 756 90.9 107 0 238 464 86.9 108 428 78.4 0 116 81.1 65 98.2 17.6 0 64 189 132 110 391 572 Ser 108 133 5.48 122 93.7 388 111 112 0.677 94 235 107 120 225 94.8 0.353 118 100 99.7 115 10 1.72 76.3 71.4 134 43.4 194 299 Thr 135 130 5.16 126 74.9 389 131 115 0.034 86.5 251 111 145 227 107 0 128 106 88.8 121 10.3 0.248 87.8 89.5 127 48.8 177 299 Trp 72.6 75.9 4.78 87.5 59 377 83.5 89.3 0 104 240 76 98.6 209 101 0 84.3 89.3 59.9 84.7 9.54 0 51.8 49.5 97.2 51.4 179 309 Tyr 67.7 86.1 4.74 79.2 48.6 393 71.8 73.5 0 106 251 67.2 93.4 227 72.1 0 83.4 59.6 60 76.1 9.61 0 42.9 70.9 109 50 193 275 Val 149 172 10.5 155 103 757 137 139 0.174 195 438 125 167 419 152 0.164 169 148 119 147 18.8 0.299 107 203 136 98.8 365 631 Ac-Orn 3.27 3.35 0.63 2.84 2.39 39.8 2 3.04 0.333 9.41 20.4 2.9 2.93 20.5 3.2 0.358 3.17 3.2 2.98 2.66 0.727 0.277 1.83 1.82 2.93 5.23 12.5 30.2 ADMA 0.483 0.921 0.343 0.613 0.606 19.5 0.567 0.465 0.023 4.91 15.1 0.703 0.479 10.7 0.585 0.036 0.578 0.48 0.724 0.791 0.345 0.035 0.452 0.381 0.632 2.26 6.68 15.2 alpha-AAA 4.86 4.31 0.91 5.15 4.15 79.9 3.67 4.86 0 19.5 38 4.02 4.82 40.4 4.84 0 5.4 4.73 4.36 4.78 2.2 0 2.93 2.02 4.17 10 25.1 60.1 c4-OH-Pro 0 0 1.04 0 0.285 80.2 0 0 0 20.8 47.8 0 0 38.6 0 0 0 0 0 0 1.84 0 0 4.86 0 10.2 30 60.3 Carnosine 0.701 0.945 0.491 0.946 0.863 40.8 0.806 0.68 0.012 10.5 22.4 0.789 0.746 19.5 0.904 0.015 1.01 0.764 0.78 0.837 0.959 0.011 0.784 0.904 1.26 5.23 14.2 28.9 Creatinine 7.52 8.32 10.9 8.9 4.98 739 6.14 5.26 0 174 595 7.73 6.18 433 6.19 0 8.1 8.71 10.4 8.93 21.5 0 6.35 70.2 8.35 84.6 244 668 DOPA 0.037 0.049 0.52 0.027 0.023 40.4 0.036 0.027 0.053 10.2 22.3 0.064 0.036 19.6 0.028 0.036 0.059 0.057 0.027 0.036 0.919 0.045 0.074 0.978 0.068 5.19 8.37 29.6 Dopamine 0 0 1 0 0 79 0 0 0 19.5 39 0 0 40.5 0 0 0 0 0 0 2.05 0 0 1.42 0 9.74 12.7 61.2 Histamine 0.377 0.065 0.98 0.309 0.243 81.6 0.156 0.287 0 21 29.2 0.28 0.15 38.9 0.215 0 0.261 0.357 0.009 0.313 1.92 0 0.134 2.19 1.2 10.5 19.8 58.1 Kynurenine 1.06 0.945 0.972 1.13 0.693 81.2 1.55 1.11 0 19.6 55.8 0.944 0.952 39.6 1.34 0 0.862 1.1 1.21 1.16 1.92 0 0.671 1.92 1.22 11 36.6 58.7 Met-SO 4.86 8.15 1.09 6.62 3.78 79.1 10.4 9.71 0 20.2 40.9 6.27 8.36 41.3 4.6 0 7.9 6.17 4.19 6.49 1.95 0 5.61 1.73 7.19 8.95 27.3 60.4 Nitro-Tyr 0 0 0.958 0 0 81.1 0 0 0 21 34.6 0 0 38.4 0 0 0 0 0 0 1.94 0 0 1.41 0 10.6 23 59.1 PEA 0 0 0.097 0 0 7.8 0 0 0 1.98 5.35 0 0 4.01 0 0 0 0 0 0 0.246 0 0 0.237 0 0.78 2.85 6.32 Putrescine 0.189 0.191 0.096 0.241 0.176 8.08 0.17 0.174 0 2.03 5.4 0.255 0.238 4.01 0.202 0.009 0.298 0.254 0.21 0.235 0.204 0 0.154 0.21 0.345 1.01 2.7 5.86 SDMA 0 0 1.05 0 0 78.7 0 0 0 21.4 4.81 0 0 39.6 0 0 0 0 0 0 2.08 0 0 0.299 0 8.31 2.33 61.8 Serotonin 9.28 8.23 0.103 12.5 11.2 7.94 10.2 13.1 0.014 1.94 5.36 12 10 3.9 17.6 0.015 12.1 13.1 7.36 11.7 0.187 0.013 11.5 0.258 8.92 1.07 2.85 6.16 Spermidine 0.259 0.49 0.255 0.359 0.202 20.2 0.27 0.277 0.104 4.78 12.7 0.353 0.265 10.6 0.178 0.104 0.352 0.316 0.564 0.345 0.499 0.109 0.227 0.73 0.312 2.49 6.67 14.4 Spermine 0.168 0.171 0.3 0.171 0.168 20.1 0.166 0.166 0.166 4.65 13.7 0.173 0.166 10.7 0.166 0.167 0.173 0.17 0.17 0.174 0.4 0.168 0.171 0.832 0.169 2.56 7 14.5 t4-OH-Pro 9.27 12.1 1.09 10.6 8.31 80.3 10.8 12.2 0 20.9 50.4 9.69 11.5 39.2 9.57 0 10.1 8.88 11.2 11.1 1.79 0 7.14 14.1 10.5 9.95 37.1 59.8 Taurine 449 375 2.47 417 344 186 336 362 0.02 49.7 131 381 385 189 350 0.004 431 373 358 403 5.18 0.006 329 41.1 458 24.6 90.6 143 total DMA 0.507 0.737 1.26 0.528 0.263 99.7 0.425 0.394 0 27.4 14.9 0.504 0.44 48.4 0.504 0 0.466 0.364 0.5 0.511 2.6 0 0.313 0.987 0.568 11 3.58 75.9 lysoPC a C14:0 3.63 3.72 2.02 3.96 4.1 1.89 3.75 3.9 2.38 1.91 4.35 3.7 3.52 1.86 3.88 2.3 3.96 3.84 3.94 3.76 2.01 2.23 3.37 4.51 3.58 2.04 4.75 1.9 lysoPC a C16:0 285 284 0.154 293 311 0.046 283 264 0.058 0.069 183 241 242 0.038 299 0.076 259 237 278 275 0.079 0.07 196 213 194 0.143 232 0.037 lysoPC a C16:1 5.62 5.85 0.025 6.23 6.39 0.025 5.29 5.93 0.026 0.022 3.49 5.04 5.66 0.022 6.45 0.029 5.71 6.14 5.47 6.07 0.021 0.037 3.67 4.18 4.93 0.023 4.36 0.022 lysoPC a C17:0 5.83 5.24 0.029 6.06 6.99 0.01 5.97 5.7 0.023 0.014 3.14 5.06 4.66 0.011 6.32 0.029 6.73 5.2 5.85 5.53 0.017 0.014 4 3.72 3.42 0.039 3.77 0.008 lysoPC a C18:0 156 159 0.133 150 150 0.069 173 138 0.089 0.07 174 124 108 0.067 149 0.088 128 120 152 142 0.089 0.085 106 71.2 75.1 0.129 146 0.07 lysoPC a C18:1 54.2 55.6 0.032 59.8 59.8 0.02 48.5 54.1 0.027 0.021 27.1 49.5 51.4 0.014 63.1 0.012 54.2 56.2 55.8 56.7 0.021 0.036 35.8 30.7 44 0.016 34.3 0.01 lysoPC a C18:2 200 195 0.069 211 188 0.02 211 197 0.027 0.021 29.1 174 200 0.015 202 0.066 170 193 211 204 0.032 0.032 141 34.6 151 0.021 36.5 0.014 lysoPC a C20:3 10.3 9.66 0.025 10.5 10.4 0.029 8.96 9 0.063 0.036 2.13 8.68 9.53 0.023 11.4 0.064 9.25 8.71 8.69 9.74 0.029 0.031 7.12 2.45 7.76 0.043 3.06 0.037 lysoPC a C20:4 49.3 42.3 0.011 48.8 43.7 0.013 45.9 44.2 0.016 0.008 8.97 40 42.7 0.007 50.7 0.019 40 40.8 40.6 46.6 0.009 0.005 36.9 10.6 42.1 0.007 11.2 0.006 lysoPC a C24:0 0.719 0.654 0.051 0.664 0.615 0.022 0.549 0.598 0.024 0.036 0.433 0.598 0.522 0.034 0.681 0.038 0.549 0.573 0.657 0.617 0.042 0.026 0.635 0.42 0.496 0.066 0.517 0.023 lysoPC a C26:0 0.38 0.323 0.039 0.371 0.396 0.01 0.221 0.299 0.017 0.015 0.39 0.348 0.281 0.009 0.27 0.005 0.325 0.435 0.339 0.345 0.017 0.024 0.358 0.474 0.375 0.043 0.554 0.012 lysoPC a C26:1 0.271 0.224 0.011 0.237 0.26 0.005 0.222 0.235 0.009 0.011 0.265 0.242 0.185 0.008 0.322 0.033 0.224 0.251 0.185 0.251 0.006 0.014 0.212 0.32 0.285 0.019 0.369 0.006 lysoPC a C28:0 0.467 0.453 0.059 0.419 0.436 0.035 0.37 0.464 0.061 0.047 0.414 0.444 0.391 0.039 0.444 0.086 0.384 0.43 0.456 0.387 0.045 0.048 0.426 0.474 0.401 0.068 0.568 0.049 lysoPC a C28:1 0.421 0.379 0.02 0.415 0.356 0.008 0.3 0.322 0.012 0.01 0.459 0.372 0.278 0.011 0.374 0.008 0.361 0.423 0.417 0.378 0.015 0.002 0.314 0.446 0.329 0.018 0.511 0.006 PC aa C24:0 0.18 0.168 0.038 0.14 0.134 0.02 0.142 0.153 0.021 0.021 41.6 0.156 0.121 0.021 0.152 0.024 0.137 0.151 0.125 0.164 0.026 0.019 0.188 8.21 0.167 0.032 25.2 0.023 PC aa C26:0 1.1 1.02 0.424 1.06 0.948 0.392 0.955 1.07 0.379 0.408 0.982 1.07 0.94 0.411 1.06 0.374 0.981 1.17 0.943 1.1 0.417 0.376 1.11 1.07 1.13 0.421 1.17 0.42 PC aa C28:1 0.305 0.306 0.015 0.315 0.288 0.032 0.291 0.308 0.013 0.026 1.81 0.298 0.249 0.02 0.318 0.009 0.293 0.345 0.293 0.311 0.018 0.008 0.294 2.07 0.305 0.014 2.17 0.025 PC aa C30:0 0.562 0.637 0.048 0.622 0.623 0.045 0.632 0.622 0.043 0.05 2.37 0.584 0.553 0.048 0.595 0.046 0.602 0.661 0.659 0.603 0.048 0.043 0.604 2.67 0.493 0.042 2.72 0.046 PC aa C30:2 0.181 0.153 0.001 0.192 0.154 0.001 0.157 0.128 0 0.001 0.288 0.167 0.159 0 0.216 0 0.146 0.166 0.161 0.147 0.002 0.001 0.127 0.336 0.198 0.002 0.421 0 PC aa C32:0 5.03 7.08 0.01 6.44 6.23 0.01 5.8 7.1 0.008 0.009 6.87 5.49 5.86 0.008 5.3 0.004 7.86 6.77 6.52 5.5 0.008 0.006 5.08 8.15 4.84 0.01 8.13 0.006 PC aa C32:1 1.1 1.29 0.005 1.33 1.47 0.004 1.21 1.65 0.004 0.009 5.47 1.14 1.34 0.001 1.63 0.002 1.35 1.63 1.14 1.27 0.005 0.006 1.14 6.49 1.31 0.006 6.59 0.002 PC aa C32:2 0.539 0.582 0.006 0.702 0.669 0.003 0.605 0.72 0.003 0.01 1.9 0.571 0.586 0.003 0.703 0.003 0.681 0.798 0.576 0.66 0.004 0.002 0.499 2.2 0.529 0.007 2.31 0.005 PC aa C32:3 0.136 0.124 0.002 0.14 0.146 0.003 0.131 0.14 0.002 0.002 0.379 0.126 0.123 0.004 0.144 0.002 0.125 0.141 0.104 0.14 0.003 0.002 0.127 0.476 0.116 0.003 0.455 0.002 PC aa C34:1 46.2 54.8 0.024 55.6 65.1 0.024 47.4 55.7 0.011 0.017 103 46.3 48.7 0.009 65.7 0.013 51.7 54.5 45.9 53.4 0.021 0.016 44 119 42.2 0.02 122 0.015 PC aa C34:2 209 220 0.029 229 240 0.051 234 234 0.019 0.028 239 194 215 0.012 243 0.011 223 227 214 226 0.13 0.015 197 276 161 0.021 286 0.047 PC aa C34:3 5.08 5.66 0.008 5.87 6.28 0.009 5.31 6.72 0.004 0.01 8.89 4.93 5.57 0.011 6.56 0.008 5.5 6.49 5.09 5.84 0.015 0.006 4.82 10.3 4.44 0.009 10.6 0.01 PC aa C34:4 0.279 0.287 0.006 0.352 0.33 0.005 0.298 0.319 0.004 0.007 0.995 0.27 0.287 0.008 0.352 0.004 0.345 0.353 0.295 0.327 0.01 0.003 0.287 1.13 0.254 0.007 1.16 0.008 PC aa C36:0 1.82 1.99 0.052 1.98 1.92 0.05 1.94 1.79 0.049 0.049 1.82 1.65 1.71 0.05 1.87 0.061 1.74 1.7 1.91 1.84 0.049 0.046 1.65 1.95 1.23 0.048 2.07 0.047 PC aa C36:1 12.9 14.1 0.007 14.3 14.2 0.005 15.1 13.7 0.005 0.007 24.9 11.7 11.8 0.006 15.7 0.005 13.7 13.7 12 12.9 0.006 0.009 11.2 28.3 7.67 0.005 29.4 0.003 PC aa C36:2 181 197 0.025 193 188 0.016 222 193 0.013 0.015 160 162 159 0.009 203 0.013 183 192 187 189 0.02 0.007 169 185 120 0.015 191 0.016 PC aa C36:3 51.4 55.1 0.006 61.2 62.5 0.017 56 60.8 0.006 0.007 74.9 50.4 51.6 0.005 68.4 0.004 60.5 65.3 56.9 58.5 0.032 0.006 45.9 89.2 44.3 0.005 90.1 0.022 PC aa C36:4 68.3 66 0.014 74.4 80 0.039 72 78.5 0.014 0.019 118 61.8 64.1 0.011 82.7 0.005 73.2 70.2 60.3 72.7 0.099 0.012 71.2 137 59.6 0.013 141 0.034 PC aa C36:5 6.59 6.78 0.012 7.35 7.98 0.022 7.68 7.75 0.013 0.027 13.4 6.11 6.87 0.012 7.53 0.008 7.38 7.85 6.23 7.11 0.023 0.012 6.3 15.9 5.37 0.017 16 0.012 PC aa C36:6 0.298 0.324 0.013 0.383 0.379 0.012 0.342 0.362 0.012 0.016 0.779 0.289 0.345 0.009 0.414 0.014 0.405 0.391 0.335 0.349 0.013 0.015 0.298 0.856 0.277 0.009 0.945 0.011 PC aa C38:0 1.28 1.31 0.009 1.47 1.65 0.008 1.48 1.37 0.01 0.012 1.79 1.2 1.22 0.009 1.65 0.008 1.42 1.26 1.33 1.46 0.014 0.008 1.2 2.02 0.958 0.01 2.07 0.009 PC aa C38:1 0.381 0.453 0.004 0.409 0.385 0.005 0.414 0.375 0.003 0.002 0.51 0.358 0.375 0.003 0.321 0.002 0.385 0.421 0.353 0.368 0 0.004 0.278 0.716 0.317 0.004 0.963 0 PC aa C38:3 18.5 19.1 0.004 19 20.7 0.005 19.4 17.4 0.001 0.004 29.4 15.6 15 0.004 21.6 0.002 18 17.2 16.3 17.9 0.002 0.003 16 34.1 10.6 0.005 35 0.006 PC aa C38:4 63.8 64.7 0.007 63.5 64.5 0.01 68.9 64.6 0.004 0.006 76.5 52.8 47.8 0.003 68.3 0.003 57.4 55.1 54.5 59.2 0.006 0.004 60.7 88.9 40 0.005 90.8 0.007 PC aa C38:5 19.7 19.9 0.006 21.1 23.4 0.018 19.4 21.8 0.006 0.014 33.2 17.8 17.2 0.006 24.6 0.008 20.5 21.6 18.3 20.7 0.018 0.007 17.4 38.6 16.4 0.012 40 0.006 PC aa C38:6 66.5 71.2 0.015 70.3 82.7 0.017 64.9 72.8 0.007 0.02 44.9 57.4 54.8 0.008 77.7 0.014 62.5 57.2 55.3 67.1 0.01 0.01 57.9 53.2 50.8 0.007 54.8 0.009 PC aa C40:1 0.258 0.271 0.13 0.265 0.297 0.157 0.255 0.234 0.112 0.131 0.355 0.258 0.254 0.158 0.27 0.104 0.304 0.29 0.267 0.284 0.124 0.1 0.27 0.326 0.239 0.126 0.383 0.158 PC aa C40:2 0.185 0.185 0.008 0.211 0.246 0.008 0.198 0.191 0.006 0.007 0.456 0.173 0.191 0.008 0.222 0.005 0.208 0.217 0.184 0.193 0.005 0.007 0.197 0.51 0.166 0.006 0.55 0.008 PC aa C40:3 0.222 0.268 0.001 0.223 0.27 0.003 0.205 0.226 0.001 0.002 0.526 0.196 0.196 0.005 0.265 0.002 0.265 0.224 0.226 0.242 0.002 0.001 0.21 0.624 0.16 0.004 0.639 0.004 PC aa C40:4 1.19 1.18 0.019 1.17 1.31 0.012 1.23 1.1 0.005 0.016 2.99 1.02 0.963 0.012 1.28 0.004 1.1 1.09 1.16 1.12 0.016 0.002 1.03 3.52 0.813 0.021 3.54 0.009 PC aa C40:5 3.33 3.5 0 3.2 3.28 0 3.41 3.02 0 0 7.31 2.54 2.47 0 3.32 0 2.87 2.77 2.7 2.99 0 0 2.55 8.53 1.76 0 8.78 0.002 PC aa C40:6 35.2 37.7 0.078 33 35.3 0.075 38.9 33.5 0.071 0.072 17.8 27.5 24.3 0.067 34.6 0.077 30.2 27.2 28.6 31.8 0.072 0.074 27.7 20.5 15.9 0.071 21.3 0.069 PC aa C42:0 0.114 0.139 0.025 0.121 0.133 0.029 0.139 0.112 0.021 0.028 0.372 0.119 0.102 0.032 0.143 0.012 0.112 0.105 0.112 0.127 0.024 0.013 0.12 0.432 0.104 0.024 0.412 0.03 PC aa C42:1 0.103 0.118 0.005 0.115 0.123 0.07 0.131 0.108 0.007 0.024 0.218 0.113 0.102 0.041 0.116 0.002 0.118 0.102 0.131 0.108 0.007 0.005 0.115 0.218 0.085 0.009 0.24 0.055 PC aa C42:2 0.168 0.176 0.023 0.165 0.17 0.026 0.174 0.162 0.027 0.018 0.189 0.152 0.163 0.023 0.194 0.037 0.177 0.184 0.184 0.191 0.023 0.025 0.17 0.209 0.141 0.022 0.21 0.024 PC aa C42:4 0.121 0.12 0.005 0.14 0.129 0.005 0.136 0.115 0.005 0.005 0.217 0.102 0.106 0.003 0.127 0.003 0.139 0.127 0.119 0.133 0.006 0.004 0.114 0.276 0.083 0.002 0.282 0.008 PC aa C42:5 0.143 0.208 0.019 0.183 0.187 0.009 0.182 0.172 0.002 0.016 0.279 0.158 0.143 0.016 0.189 0 0.161 0.155 0.156 0.167 0.008 0.002 0.152 0.303 0.119 0.017 0.318 0.014 PC aa C42:6 0.513 0.5 0.106 0.477 0.494 0.108 0.501 0.464 0.079 0.101 0.382 0.454 0.398 0.1 0.535 0.105 0.482 0.469 0.558 0.488 0.103 0.082 0.42 0.417 0.369 0.088 0.427 0.092 PC ae C30:0 0.126 0.134 0.05 0.135 0.141 0.048 0.12 0.118 0.035 0.056 0.191 0.132 0.118 0.05 0.131 0.039 0.112 0.113 0.136 0.123 0.043 0.034 0.13 0.212 0.128 0.044 0.244 0.049 PC ae C30:1 0.238 0.19 0.006 0.209 0.162 0.007 0.177 0.196 0 0.006 0.158 0.18 0.16 0.005 0.223 0 0.194 0.268 0.15 0.221 0.007 0 0.192 0.169 0.268 0.008 0.152 0.004 PC ae C30:2 0.089 0.08 0.007 0.095 0.094 0.014 0.08 0.09 0.005 0.013 0.128 0.088 0.073 0.009 0.092 0.007 0.092 0.08 0.08 0.089 0.007 0.005 0.086 0.137 0.093 0.008 0.137 0.013 PC ae C32:1 0.424 0.383 0.004 0.445 0.426 0.003 0.46 0.435 0.004 0.003 1.31 0.377 0.385 0.003 0.523 0 0.387 0.428 0.412 0.43 0.003 0.001 0.392 1.42 0.354 0.002 1.52 0.001 PC ae C32:2 0.205 0.197 0.003 0.254 0.229 0.002 0.227 0.24 0.011 0.003 0.391 0.2 0.213 0.001 0.271 0.01 0.226 0.256 0.208 0.233 0.001 0.013 0.206 0.418 0.201 0.002 0.442 0.003 PC ae C34:0 0.308 0.31 0.019 0.301 0.318 0.009 0.314 0.375 0.007 0.014 0.7 0.28 0.292 0.013 0.299 0.005 0.369 0.34 0.326 0.271 0.011 0.003 0.265 0.737 0.236 0.011 0.851 0.011 PC ae C34:1 1.58 1.5 0.025 1.86 2.14 0.015 1.71 1.74 0.004 0.027 3.78 1.6 1.53 0.018 2.14 0.003 2.01 1.85 1.44 1.77 0.029 0.001 1.54 4.39 1.34 0.022 4.52 0.014 PC ae C34:2 2.09 2.02 0.004 2.44 2.6 0.002 2.32 2.48 0.001 0.002 5.39 2.06 2.08 0.003 2.82 0.001 2.82 2.6 2.21 2.37 0.002 0.001 1.98 6.26 1.83 0.002 6.5 0.002 PC ae C34:3 0.61 0.657 0.002 0.686 0.74 0.004 0.733 0.659 0.001 0.007 4.52 0.582 0.624 0.002 0.835 0.001 0.668 0.673 0.619 0.702 0.003 0.001 0.63 5.34 0.519 0.003 5.43 0.004 PC ae C36:0 0.265 0.302 0.029 0.297 0.283 0.029 0.29 0.293 0.033 0.028 0.419 0.281 0.271 0.032 0.35 0.03 0.28 0.348 0.324 0.273 0.028 0.028 0.285 0.513 0.237 0.029 0.618 0.027 PC ae C36:1 1.53 1.58 0.013 1.81 2 0.008 1.62 1.69 0.019 0.015 6.74 1.48 1.57 0.014 1.98 0.017 2.02 1.96 1.65 1.67 0.012 0.022 1.39 7.9 1.24 0.008 8.11 0.011 PC ae C36:2 6.51 5.87 0.011 7.18 7.48 0.017 7.22 7.58 0.009 0.01 7.17 6.06 5.92 0.016 8.05 0.009 8.46 7.54 6.5 7.17 0.015 0.009 5.79 8.11 4.66 0.012 8.38 0.008 PC ae C36:3 1.26 1.23 0.003 1.56 1.65 0.002 1.37 1.57 0 0.001 3.97 1.24 1.33 0.002 1.73 0.001 1.72 1.69 1.35 1.45 0.002 0.002 1.18 4.67 1.06 0 4.78 0.002 PC ae C36:4 2.14 2.04 0.005 2.47 2.71 0.007 2.66 2.36 0.004 0.012 10 2.08 2.03 0.005 2.94 0.007 2.81 2.31 2.13 2.41 0.008 0.004 2.33 11.6 1.6 0.01 11.9 0.003 PC ae C36:5 1.2 1.28 0.006 1.39 1.58 0.011 1.62 1.26 0.002 0.007 7.34 1.18 1.17 0.006 1.59 0.004 1.47 1.28 1.29 1.35 0.007 0.003 1.33 8.91 0.813 0.005 8.92 0.004 PC ae C38:0 1.46 1.49 0.046 1.59 1.77 0.049 1.43 1.67 0.043 0.047 1.54 1.34 1.34 0.048 1.77 0.034 1.51 1.63 1.39 1.56 0.051 0.038 1.35 1.8 1.07 0.043 1.85 0.054 PC ae C38:1 0.513 0.563 0.007 0.562 0.549 0.003 0.6 0.502 0.004 0.003 2.18 0.505 0.547 0.005 0.557 0.004 0.528 0.721 0.511 0.526 0.004 0.001 0.481 2.55 0.354 0.007 2.58 0.004 PC ae C38:2 2.54 2.24 0.008 2.65 2.52 0.006 2.73 2.77 0.001 0.003 2.7 2.16 2.29 0.007 2.88 0.001 2.84 2.83 2.35 2.52 0.007 0.003 2.1 3.25 1.93 0.007 3.21 0.007 PC ae C38:3 1.24 1.16 0.002 1.32 1.44 0.003 1.21 1.34 0.002 0.001 5.64 1.13 1.1 0.002 1.52 0 1.47 1.37 1.16 1.31 0.002 0.001 1.1 6.57 0.997 0.001 6.87 0.001 PC ae C38:4 2.72 2.47 0.01 2.97 3.37 0.015 2.95 3.1 0.005 0.013 7.56 2.48 2.32 0.013 3.37 0.008 3.43 2.76 2.54 2.85 0.009 0.008 2.7 8.79 2.07 0.006 8.85 0.011 PC ae C38:5 2.2 2.17 0.007 2.49 2.73 0.007 2.7 2.4 0.005 0.011 9.92 1.95 1.93 0.006 2.89 0.004 2.71 2.28 2.03 2.34 0.008 0.006 2.17 11.7 1.58 0.004 12.1 0.006 PC ae C38:6 1.61 1.61 0.001 1.8 2.02 0.014 1.94 1.78 0.003 0.007 4.46 1.63 1.54 0.007 2.14 0.005 1.97 1.64 1.61 1.79 0.004 0.001 1.55 5.28 1.29 0.003 5.32 0.01 PC ae C40:1 1.93 1.98 0.005 2.08 2.33 0.028 1.82 2.11 0.006 0.011 0.895 1.69 1.46 0.015 2.25 0.003 1.99 1.98 1.93 2.03 0.008 0.004 1.71 1.08 1.15 0.007 1.09 0.02 PC ae C40:2 0.431 0.4 0.004 0.472 0.551 0.003 0.462 0.396 0.001 0.004 1.37 0.409 0.408 0.002 0.507 0.003 0.418 0.426 0.417 0.44 0.002 0.002 0.374 1.65 0.289 0.002 1.64 0.004 PC ae C40:3 0.589 0.61 0.005 0.696 0.729 0.003 0.635 0.609 0.003 0.005 3.05 0.546 0.576 0.003 0.732 0.003 0.607 0.611 0.527 0.604 0.005 0.003 0.541 3.7 0.498 0.005 3.86 0.003 PC ae C40:4 1.03 1.03 0.022 1.17 1.16 0.025 1.11 1.08 0.022 0.024 2.71 0.951 0.894 0.029 1.25 0.02 1.08 1.07 1 1.07 0.025 0.02 1.04 3.08 0.883 0.021 3.2 0.031 PC ae C40:5 1.05 1.07 0.001 1.13 1.2 0.003 1.13 1.05 0.002 0.003 3.9 0.971 0.973 0.002 1.23 0.003 1.07 1.04 1.07 1.09 0.002 0.001 1.04 4.56 0.848 0.002 4.77 0.003 PC ae C40:6 2.51 2.55 0.006 2.72 3.12 0.009 2.75 2.7 0.006 0.006 2.93 2.21 2 0.004 2.97 0.002 2.98 2.37 2.31 2.59 0.004 0.003 2.12 3.39 1.67 0.008 3.53 0.005 PC ae C42:0 0.829 0.826 0.401 0.862 0.88 0.427 0.744 0.886 0.421 0.42 0.651 0.756 0.759 0.389 0.874 0.353 0.797 0.851 0.804 0.805 0.389 0.396 0.745 0.66 0.771 0.394 0.636 0.405 PC ae C42:1 0.355 0.39 0.039 0.36 0.402 0.038 0.305 0.382 0.046 0.042 0.392 0.33 0.286 0.045 0.421 0.044 0.351 0.382 0.374 0.359 0.033 0.054 0.328 0.459 0.323 0.032 0.469 0.038 PC ae C42:2 0.224 0.228 0.004 0.23 0.303 0.004 0.234 0.232 0.007 0.007 0.353 0.191 0.204 0.004 0.281 0.004 0.255 0.237 0.229 0.226 0.005 0.007 0.213 0.426 0.141 0.005 0.424 0.003 PC ae C42:3 0.605 0.635 0.005 0.676 0.757 0.008 0.613 0.631 0.003 0.005 0.546 0.552 0.508 0.005 0.724 0.001 0.585 0.632 0.553 0.623 0.005 0.002 0.545 0.636 0.378 0.004 0.661 0.007 PC ae C42:4 0.211 0.241 0 0.254 0.334 0 0.258 0.248 0 0 0.701 0.238 0.214 0 0.34 0 0.241 0.273 0.223 0.271 0 0 0.233 0.868 0.193 0 0.913 0 PC ae C42:5 0.548 0.525 0.222 0.58 0.539 0.217 0.581 0.513 0.207 0.226 1.66 0.471 0.519 0.228 0.575 0.203 0.558 0.552 0.488 0.532 0.227 0.205 0.517 1.99 0.465 0.218 1.98 0.214 PC ae C44:3 0.059 0.062 0.009 0.049 0.064 0.01 0.059 0.048 0.012 0.013 0.114 0.051 0.054 0.009 0.064 0.01 0.057 0.056 0.047 0.052 0.008 0.007 0.055 0.138 0.048 0.01 0.144 0.01 PC ae C44:4 0.076 0.092 0.028 0.108 0.094 0.027 0.092 0.085 0.023 0.03 0.244 0.084 0.085 0.033 0.104 0.028 0.1 0.1 0.091 0.098 0.033 0.028 0.076 0.233 0.08 0.026 0.263 0.032 PC ae C44:5 0.132 0.132 0.019 0.125 0.165 0.02 0.13 0.142 0.017 0.024 0.752 0.119 0.11 0.019 0.144 0.011 0.133 0.118 0.119 0.131 0.02 0.017 0.126 0.928 0.089 0.018 0.959 0.018 PC ae C44:6 0.106 0.117 0.014 0.129 0.136 0.015 0.145 0.117 0.017 0.018 0.719 0.105 0.095 0.02 0.151 0.013 0.117 0.127 0.104 0.111 0.016 0.017 0.113 0.806 0.091 0.017 0.848 0.014 SM (OH) C14:1 1.33 1.11 0.001 1.37 1.47 0 1.45 1.46 0.032 0 3.18 1.23 1.32 0.002 1.39 0.028 1.26 1.42 1.33 1.33 0.002 0.033 1.23 3.9 0.772 0.003 3.87 0 SM (OH) C16:1 0.312 0.298 0.002 0.361 0.39 0 0.372 0.321 0 0.003 1.99 0.308 0.309 0.002 0.378 0 0.333 0.375 0.341 0.332 0.001 0 0.328 2.38 0.22 0.002 2.34 0.002 SM (OH) C22:1 1.98 1.91 0 2.31 2.46 0.003 2.28 2.32 0.002 0.004 9.02 1.85 1.78 0.002 2.02 0.002 1.97 2 1.99 1.95 0.003 0 1.64 10.5 1.2 0.002 10.9 0.003 SM (OH) C22:2 1.59 1.35 0.011 1.86 1.94 0.006 1.65 1.77 0 0.009 5.53 1.51 1.58 0.006 1.9 0.003 1.51 1.63 1.63 1.55 0.01 0.001 1.42 6.46 1.04 0.009 6.56 0.008 SM (OH) C24:1 0.347 0.464 0.002 0.481 0.53 0.009 0.425 0.439 0.003 0.004 1.07 0.371 0.386 0.006 0.497 0.006 0.448 0.421 0.4 0.418 0.002 0.004 0.347 1.22 0.267 0.005 1.18 0.008 SM C16:0 13.8 15.7 0.011 17.2 18.5 0.004 19 15.4 0.003 0.006 68.4 14.6 14.2 0.005 18 0.005 14.9 16.3 14.8 16 0.008 0.001 14.9 81.1 11.3 0.01 81.9 0.006 SM C16:1 1.94 1.93 0.001 2.27 2.43 0.002 2.52 2.11 0.003 0.001 10.5 1.88 1.95 0.004 2.47 0.001 2 2.08 1.96 2.21 0.001 0.003 1.83 12.5 1.23 0.003 12.5 0.002 SM C18:0 1.7 1.98 0.007 2.11 2.36 0.004 2.64 1.9 0.008 0.002 16 1.81 1.67 0.004 2.29 0.013 1.8 1.78 1.66 1.95 0.003 0.009 1.87 18 1.2 0.002 18.5 0.002 SM C18:1 0.666 0.715 0 0.78 0.848 0.001 0.986 0.761 0.002 0.003 8.14 0.663 0.703 0.001 0.954 0 0.683 0.691 0.693 0.763 0.002 0.002 0.734 9.57 0.479 0.001 9.73 0.001 SM C20:2 0.08 0.124 0.002 0.077 0.138 0.001 0.135 0.1 0.002 0.003 0.401 0.093 0.079 0 0.133 0 0.097 0.096 0.095 0.087 0 0.004 0.08 0.47 0.067 0 0.523 0 SM C22:3 0.526 0.463 0.001 0.607 0.642 0 0.511 0.672 0 0.001 1.16 0.516 0.432 0.001 0.601 0.005 0.595 0.565 0.489 0.509 0 0 0.513 1.13 0.461 0.003 1.26 0.002 SM C24:0 4.4 5.28 0.004 5.32 5.65 0.007 5.14 5.06 0.002 0.008 18.9 4.33 4.42 0.005 5.16 0.008 5.2 5.01 5.02 4.55 0.005 0.004 4.09 21.7 3.07 0.004 22.1 0.009 SM C24:1 15.8 17.6 0.001 18.4 19.5 0.025 17.9 18.3 0.005 0.013 35.7 15.9 16 0.017 19.9 0.002 15.8 16.1 18.8 17.5 0.002 0.002 15.7 41.2 10.7 0.007 41.8 0.022 SM C26:0 0.05 0.078 0.002 0.053 0.055 0.016 0.074 0.074 0.016 0.008 0.154 0.066 0.081 0.011 0.084 0.013 0.067 0.084 0.068 0.051 0.007 0.011 0.032 0.222 0.04 0.009 0.206 0.019 SM C26:1 0.039 0.042 0.001 0.097 0.053 0.001 0.087 0.067 0.002 0.002 0.308 0.056 0.085 0.002 0.044 0.001 0.039 0.075 0.089 0.071 0.003 0.001 0.064 0.398 0.068 0 0.315 0.001 H1 3529 5218 664 5106 5563 640 3683 5170 5.45 644 14895 4317 4775 589 5528 6.47 4565 5253 3550 4902 598 6.66 4134 5373 4595 632 12105 693 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID C0 C10 C10:1 C10:2 C12 C12-DC C12:1 C14 C14:1 C14:1-OH C14:2 C14:2-OH C16 C16-OH C16:1 C16:1-OH C16:2 C16:2-OH C18 C18:1 C18:1-OH C18:2 C2 C3 C3-DC (C4-OH) C3-OH C3:1 C4 C4:1 C6 (C4:1-DC) C5 C5-M-DC C5-OH (C3-DC-M) C5:1 C5:1-DC C5-DC (C6-OH) C6:1 C7-DC C8 C9 Ala Arg Asn Asp Cit Gln Glu Gly His Ile Leu Lys Met Orn Phe Pro Ser Thr Trp Tyr Val Ac-Orn ADMA alpha-AAA c4-OH-Pro Carnosine Creatinine DOPA Dopamine Histamine Kynurenine Met-SO Nitro-Tyr PEA Putrescine SDMA Serotonin Spermidine Spermine t4-OH-Pro Taurine total DMA lysoPC a C14:0 lysoPC a C16:0 lysoPC a C16:1 lysoPC a C17:0 lysoPC a C18:0 lysoPC a C18:1 lysoPC a C18:2 lysoPC a C20:3 lysoPC a C20:4 lysoPC a C24:0 lysoPC a C26:0 lysoPC a C26:1 lysoPC a C28:0 lysoPC a C28:1 PC aa C24:0 PC aa C26:0 PC aa C28:1 PC aa C30:0 PC aa C30:2 PC aa C32:0 PC aa C32:1 PC aa C32:2 PC aa C32:3 PC aa C34:1 PC aa C34:2 PC aa C34:3 PC aa C34:4 PC aa C36:0 PC aa C36:1 PC aa C36:2 PC aa C36:3 PC aa C36:4 PC aa C36:5 PC aa C36:6 PC aa C38:0 PC aa C38:1 PC aa C38:3 PC aa C38:4 PC aa C38:5 PC aa C38:6 PC aa C40:1 PC aa C40:2 PC aa C40:3 PC aa C40:4 PC aa C40:5 PC aa C40:6 PC aa C42:0 PC aa C42:1 PC aa C42:2 PC aa C42:4 PC aa C42:5 PC aa C42:6 PC ae C30:0 PC ae C30:1 PC ae C30:2 PC ae C32:1 PC ae C32:2 PC ae C34:0 PC ae C34:1 PC ae C34:2 PC ae C34:3 PC ae C36:0 PC ae C36:1 PC ae C36:2 PC ae C36:3 PC ae C36:4 PC ae C36:5 PC ae C38:0 PC ae C38:1 PC ae C38:2 PC ae C38:3 PC ae C38:4 PC ae C38:5 PC ae C38:6 PC ae C40:1 PC ae C40:2 PC ae C40:3 PC ae C40:4 PC ae C40:5 PC ae C40:6 PC ae C42:0 PC ae C42:1 PC ae C42:2 PC ae C42:3 PC ae C42:4 PC ae C42:5 PC ae C44:3 PC ae C44:4 PC ae C44:5 PC ae C44:6 SM (OH) C14:1 SM (OH) C16:1 SM (OH) C22:1 SM (OH) C22:2 SM (OH) C24:1 SM C16:0 SM C16:1 SM C18:0 SM C18:1 SM C20:2 SM C22:3 SM C24:0 SM C24:1 SM C26:0 SM C26:1 H1 METABOLITES_END #END