#METABOLOMICS WORKBENCH tcavallo_20161229_123004 DATATRACK_ID:806 STUDY_ID:ST000544 ANALYSIS_ID:AN000827 PROJECT_ID:PR000398 VERSION 1 CREATED_ON January 30, 2017, 6:06 pm #PROJECT PR:PROJECT_TITLE CHEAR Urine Reference Material Proficiency Testing Biocrates PR:PROJECT_TYPE CHEAR-UT-1 PR:PROJECT_SUMMARY CHEAR Reference Material Urine. The material was prepared and analyzed by way PR:PROJECT_SUMMARY of LC-MS and Biocrates workflow employed by the Eastern Regional Metabolomics PR:PROJECT_SUMMARY Resource Core (protocols available in metabolomics workbench). Six samples were PR:PROJECT_SUMMARY injected of the sample reference material prepared in replicate. PR:INSTITUTE RTI International PR:DEPARTMENT Discovery-Sciences-Technology (DST) PR:LABORATORY RTI CHEAR Analytical Hub - Untargeted Analysis Resource Core PR:LAST_NAME Fennell PR:FIRST_NAME Timothy PR:ADDRESS 3040 E Cornwallis Road, Research Triangle Park, NC 27709 PR:EMAIL fennell@rti.org PR:PHONE 919-485-2781 #STUDY ST:STUDY_TITLE CHEAR Urine Reference Material Proficiency Test Biocrates ST:STUDY_TYPE Metabolomics ST:STUDY_SUMMARY CHEAR Reference Material Urine. The material was prepared and analyzed by way ST:STUDY_SUMMARY of LC-MS and Biocrates workflow employed by the Eastern Regional Metabolomics ST:STUDY_SUMMARY Resource Core (protocols available in metabolomics workbench). Six samples were ST:STUDY_SUMMARY injected of the sample reference material prepared in replicate. ST:INSTITUTE RTI International ST:DEPARTMENT Discovery-Sciences-Technology (DST) ST:LABORATORY RTI CHEAR Analytical Hub - Untargeted Analysis Resource Core ST:LAST_NAME Fennell ST:FIRST_NAME Timothy ST:ADDRESS 3040 E Cornwallis Road, Research Triangle Park, NC ST:EMAIL fennell@rti.org ST:PHONE 919-485-2781 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - UP_A_03_1 Sample Type:Replicate CHEAR ID=CHE000066; Aliquot ID=401; Matrix=Urine; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_71_0_1_1_00_1010986104.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_71_1_1_1_00_1010986104.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_71_0_1_1_00_1010986104.wiff SUBJECT_SAMPLE_FACTORS - UP_A_03_2 Sample Type:Replicate CHEAR ID=CHE000066; Aliquot ID=402; Matrix=Urine; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_83_0_1_1_00_1010986119.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_83_1_1_1_00_1010986119.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_83_0_1_1_00_1010986119.wiff SUBJECT_SAMPLE_FACTORS - UP_A_03_3 Sample Type:Replicate CHEAR ID=CHE000066; Aliquot ID=403; Matrix=Urine; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_95_0_1_1_00_1010986123.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_95_1_1_1_00_1010986123.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_95_0_1_1_00_1010986123.wiff SUBJECT_SAMPLE_FACTORS - UP_A_03_4 Sample Type:Replicate CHEAR ID=CHE000066; Aliquot ID=404; Matrix=Urine; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_12_0_1_1_00_1010986138.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_12_1_1_1_00_1010986138.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_12_0_1_1_00_1010986138.wiff SUBJECT_SAMPLE_FACTORS - UP_A_03_5 Sample Type:Replicate CHEAR ID=CHE000066; Aliquot ID=405; Matrix=Urine; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_24_0_1_1_00_1010986142.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_24_1_1_1_00_1010986142.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_24_0_1_1_00_1010986142.wiff SUBJECT_SAMPLE_FACTORS - UP_A_03_6 Sample Type:Replicate CHEAR ID=CHE000066; Aliquot ID=406; Matrix=Urine; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_36_0_1_1_00_1010986157.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_36_1_1_1_00_1010986157.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_36_0_1_1_00_1010986157.wiff SUBJECT_SAMPLE_FACTORS - PBS_01 Sample Type:Control CHEAR ID=1; Aliquot ID=1; Matrix=PBS; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_13_0_1_1_10_11000002.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_13_1_1_1_10_11000002.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_13_0_1_1_10_11000002.wiff SUBJECT_SAMPLE_FACTORS - PBS_02 Sample Type:Control CHEAR ID=2; Aliquot ID=2; Matrix=PBS; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_25_0_1_1_10_11000002.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_25_1_1_1_10_11000002.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_25_0_1_1_10_11000002.wiff SUBJECT_SAMPLE_FACTORS - PBS_03 Sample Type:Control CHEAR ID=3; Aliquot ID=3; Matrix=PBS; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_37_0_1_1_10_11000002.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_37_1_1_1_10_11000002.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_37_0_1_1_10_11000002.wiff SUBJECT_SAMPLE_FACTORS - p180 Cal1 Sample Type:Control CHEAR ID=1; Aliquot ID=1; Matrix=Standards; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_49_0_1_1_02_20000611.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_49_1_1_1_02_20000611.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_49_0_1_1_02_20000611.wiff SUBJECT_SAMPLE_FACTORS - p180 Cal2 Sample Type:Control CHEAR ID=2; Aliquot ID=2; Matrix=Standards; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_61_0_1_1_13_20000612.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_61_1_1_1_13_20000612.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_61_0_1_1_13_20000612.wiff SUBJECT_SAMPLE_FACTORS - p180 Cal3 Sample Type:Control CHEAR ID=3; Aliquot ID=3; Matrix=Standards; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_73_0_1_1_14_20000613.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_73_1_1_1_14_20000613.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_73_0_1_1_14_20000613.wiff SUBJECT_SAMPLE_FACTORS - p180 Cal4 Sample Type:Control CHEAR ID=4; Aliquot ID=4; Matrix=Standards; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_85_0_1_1_15_20000614.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_85_1_1_1_15_20000614.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_85_0_1_1_15_20000614.wiff SUBJECT_SAMPLE_FACTORS - p180 Cal5 Sample Type:Control CHEAR ID=5; Aliquot ID=5; Matrix=Standards; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_02_0_1_1_16_20000615.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_02_1_1_1_16_20000615.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_02_0_1_1_16_20000615.wiff SUBJECT_SAMPLE_FACTORS - p180 Cal6 Sample Type:Control CHEAR ID=6; Aliquot ID=6; Matrix=Standards; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_14_0_1_1_17_20000616.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_14_1_1_1_17_20000616.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_14_0_1_1_17_20000616.wiff SUBJECT_SAMPLE_FACTORS - p180 Cal7 Sample Type:Control CHEAR ID=7; Aliquot ID=7; Matrix=Standards; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_26_0_1_1_18_20000617.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_26_1_1_1_18_20000617.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_26_0_1_1_18_20000617.wiff SUBJECT_SAMPLE_FACTORS - p180 QC1 Sample Type:Control CHEAR ID=1; Aliquot ID=1; Matrix=Standards; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_38_0_1_1_03_721029.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_38_1_1_1_03_721029.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_38_0_1_1_03_721029.wiff SUBJECT_SAMPLE_FACTORS - p180 QC2 Sample Type:Control CHEAR ID=2; Aliquot ID=2; Matrix=Standards; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_50_0_1_1_04_721046.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_50_1_1_1_04_721046.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_50_0_1_1_04_721046.wiff SUBJECT_SAMPLE_FACTORS - p180 QC3 Sample Type:Control CHEAR ID=3; Aliquot ID=3; Matrix=Standards; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_62_0_1_1_05_721050.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_62_1_1_1_05_721050.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_62_0_1_1_05_721050.wiff #COLLECTION CO:COLLECTION_SUMMARY CHEAR Reference Material Urine #TREATMENT TR:TREATMENT_SUMMARY No treatment. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Urine: Parent and Sub-Aliquots Removed bulk urine from -80°C storage and thawed SP:SAMPLEPREP_SUMMARY urine by storing it at 4°C overnight. The following day, the thawed urine was SP:SAMPLEPREP_SUMMARY inspected to ensure there was no ice remaining and the bulk urine was then mixed SP:SAMPLEPREP_SUMMARY in the 4°C room by repeatedly inverting the container. Parent Aliquots were SP:SAMPLEPREP_SUMMARY quickly prepared in the 4°C room using the Drummond pipet aid and serological SP:SAMPLEPREP_SUMMARY pipet. 42 mL urine were transferred to 50 mL tubes in 4°C room and capped SP:SAMPLEPREP_SUMMARY immediately and placed on ice. If needed, the bulk urine was mixed in between SP:SAMPLEPREP_SUMMARY aliquots. The parent aliquots were labeled appropriately. Sub-Aliquots were SP:SAMPLEPREP_SUMMARY prepared on ice at the bench. The parent aliquots were mixed by inverting the SP:SAMPLEPREP_SUMMARY tube thoroughly before and in between aliquots as needed. 2.5 mL urine was SP:SAMPLEPREP_SUMMARY transferred to 5 mL cryovials and capped immediately and stored on ice until SP:SAMPLEPREP_SUMMARY sample splitting was competed. The sub aliquots were labeled appropriately. SP:SAMPLEPREP_SUMMARY Sub-aliquots were stored at -80°C. Urine Aliquots for LCMS platforms: Used SP:SAMPLEPREP_SUMMARY sub-aliquot “UP_A_03” to prepare aliquots for various LCMS platforms. SP:SAMPLEPREP_SUMMARY Allowed sub-aliquot to thaw on ice for 30 – 60 min. Vortexed aliquot briefly SP:SAMPLEPREP_SUMMARY on vortexer, centrifuged at 4 °C for 2 minutes at 16,000 rcf. Aliquoted out 6 SP:SAMPLEPREP_SUMMARY tubes for Biocrates (30 µL each) from “UP_A_03”. Aliquots were stored at SP:SAMPLEPREP_SUMMARY -80 °C until analysis. Sample preparation for Biocrates Plate: CHEAR urine SP:SAMPLEPREP_SUMMARY samples were thawed on ice for 30–60 min. All samples were vortexed on a SP:SAMPLEPREP_SUMMARY multi-tube vortexer for 4 mins at 5,000 rpm and centrifuged at 4 °C for 5 SP:SAMPLEPREP_SUMMARY minutes at 16,000 rcf before loading on the p180 plate. The samples were then SP:SAMPLEPREP_SUMMARY placed on ice in the analysis order for sample loading on the p180 Biocrates SP:SAMPLEPREP_SUMMARY plate. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE FIA CH:INSTRUMENT_NAME AB Sciex 4000 QTRAP LC/MS/MS CH:COLUMN_NAME No Column CH:SOLVENT_B Methanol with Biocrates FIA solvent CH:COLUMN_PRESSURE 4-50 bar CH:SAMPLE_INJECTION 20uL CH:ANALYTICAL_TIME 3.0 minutes CH:TARGET_SAMPLE_TEMPERATURE 10 degrees C CH:SAMPLE_LOOP_SIZE 100uL #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex 4000 QTrap MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:COLLISION_GAS Medium MS:ION_SOURCE_TEMPERATURE 500 degrees C MS:ION_SPRAY_VOLTAGE 5500 #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS uM MS_METABOLITE_DATA_START Samples p180 QC1 p180 Cal1 UP_A_03_5 UP_A_03_4 p180 Cal7 p180 QC2 UP_A_03_2 PBS_01 p180 Cal4 p180 Cal5 UP_A_03_6 PBS_02 p180 Cal2 PBS_03 p180 QC3 UP_A_03_1 UP_A_03_3 p180 Cal3 p180 Cal6 Factors Sample Type:Control Sample Type:Control Sample Type:Replicate Sample Type:Replicate Sample Type:Control Sample Type:Control Sample Type:Replicate Sample Type:Control Sample Type:Control Sample Type:Control Sample Type:Replicate Sample Type:Control Sample Type:Control Sample Type:Control Sample Type:Control Sample Type:Replicate Sample Type:Replicate Sample Type:Control Sample Type:Control C0 33.4 0.161 66.9 70.4 0.097 59.3 70.2 0.335 0.127 0.105 72.7 0.289 0.159 0.285 81 64.3 68.9 0.134 0.098 C10 0.475 0.026 0.229 0.246 0.026 1.97 0.242 0.011 0.031 0.026 0.248 0.014 0.026 0.012 3.8 0.218 0.238 0.025 0.025 C10:1 0.104 0.018 1.17 1.18 0.042 0.107 1.17 0.006 0.026 0.031 1.25 0.005 0.018 0.007 0.097 1.12 1.17 0.023 0.037 C10:2 0.02 0.009 0.867 0.871 0.015 0.02 0.863 0.001 0.013 0.01 0.929 0.001 0.009 0.001 0.018 0.828 0.866 0.01 0.014 C12 0.709 0.035 0.113 0.122 0.161 4.02 0.119 0.019 0.05 0.034 0.131 0.019 0.04 0.019 8.26 0.115 0.121 0.04 0.033 C12-DC 0.062 0.051 0.037 0.04 0.058 0.061 0.043 0.025 0.047 0.054 0.041 0.024 0.046 0.028 0.056 0.043 0.039 0.047 0.064 C12:1 0.058 0.016 0.135 0.14 0.032 0.062 0.138 0.005 0.021 0.024 0.142 0.005 0.016 0.006 0.066 0.126 0.135 0.021 0.03 C14 0.882 0.009 0.03 0.035 0.013 2.72 0.03 0.004 0.011 0.01 0.034 0.005 0.013 0.004 5.17 0.031 0.032 0.008 0.012 C14:1 0.058 0.002 0.016 0.018 0.002 0.053 0.017 0.001 0.003 0.003 0.019 0.001 0.003 0.001 0.051 0.013 0.015 0.003 0.003 C14:1-OH 0.01 0.005 0.021 0.021 0.008 0.017 0.023 0.002 0.007 0.006 0.023 0.002 0.005 0.002 0.021 0.019 0.022 0.005 0.007 C14:2 0.025 0.002 0.02 0.02 0.004 0.023 0.02 0.003 0.003 0.021 0.002 0.001 0.023 0.015 0.02 0.003 0.003 C14:2-OH 0.009 0.014 0.017 0.022 0.017 0.013 0.018 0.002 0.03 0.025 0.021 0.003 0.021 0.003 0.009 0.018 0.023 0.03 0.02 C16 0.783 0.005 0.029 0.031 0.011 4.81 0.028 0.002 0.007 0.008 0.035 0.003 0.005 0.003 8.94 0.033 0.036 0.01 0.008 C16-OH 0.006 0.001 0.018 0.019 0.007 0.006 0.022 0.001 0.006 0.005 0.021 0.001 0.003 0.001 0.01 0.018 0.024 0.003 0.006 C16:1 0.031 0.023 0.021 0.02 0.03 0.03 0.02 0.003 0.023 0.024 0.025 0.002 0.024 0.003 0.026 0.017 0.022 0.022 0.026 C16:1-OH 0.008 0.003 0.007 0.007 0.007 0.012 0.006 0.001 0.004 0.004 0.008 0.002 0.004 0.002 0.013 0.006 0.007 0.004 0.005 C16:2 0.013 0.009 0.009 0.011 0.011 0.016 0.009 0.004 0.012 0.011 0.013 0.004 0.011 0.003 0.013 0.008 0.01 0.009 0.009 C16:2-OH 0.014 0.012 0.011 0.013 0.015 0.019 0.012 0.009 0.017 0.016 0.014 0.008 0.017 0.006 0.019 0.011 0.015 0.019 0.017 C18 0.759 0.004 0.006 0.006 0.01 2.32 0.006 0.002 0.005 0.005 0.007 0.002 0.005 0.006 4.31 0.006 0.006 0.004 0.006 C18:1 0.099 0.013 0.006 0.007 0.011 0.084 0.007 0.004 0.012 0.007 0.007 0.004 0.016 0.004 0.078 0.006 0.006 0.012 0.009 C18:1-OH 0.015 0.01 0.009 0.006 0.017 0.015 0.008 0.003 0.014 0.011 0.009 0.005 0.012 0.005 0.017 0.008 0.01 0.012 0.013 C18:2 0.054 0.004 0.008 0.007 0.005 0.05 0.008 0.002 0.003 0.004 0.009 0.002 0.004 0.003 0.044 0.007 0.011 0.005 0.004 C2 4.47 0.018 18.6 18.4 0.025 13.3 18.3 0.015 0.023 0.024 20 0.015 0.019 0.016 20.7 16.6 19.6 0.022 0.029 C3 0.954 0.005 0.983 1.13 0.022 6.12 1.08 0.003 0.012 0.011 1.14 0.004 0.007 0.003 11.1 1.03 1.06 0.008 0.025 C3-DC (C4-OH) 0.053 0.01 0.128 0.169 0.012 0.031 0.157 0.005 0.01 0.008 0.157 0.005 0.01 0.008 0.023 0.135 0.152 0.01 0.013 C3-OH 0.009 0.008 0.045 0.047 0.014 0.016 0.044 0.005 0.011 0.01 0.053 0.005 0.008 0.004 0.007 0.039 0.049 0.01 0.013 C3:1 0.005 0.002 0.015 0.011 0.006 0.006 0.013 0.002 0.003 0.004 0.015 0.002 0.004 0.001 0.006 0.011 0.012 0.004 0.006 C4 0.83 0.008 4.53 4.96 0.011 4.67 4.72 0.004 0.009 0.008 5.37 0.005 0.008 0.005 8.55 4.59 4.72 0.008 0.012 C4:1 0.013 0.004 0.185 0.197 0.008 0.017 0.195 0.002 0.005 0.007 0.213 0.003 0.004 0.003 0.023 0.182 0.193 0.007 0.008 C6 (C4:1-DC) 0.401 0.02 0.413 0.407 0.028 2.44 0.424 0.007 0.023 0.026 0.447 0.004 0.025 0.004 4.52 0.377 0.43 0.025 0.028 C5 0.894 0.012 2.35 2.3 0.013 5.53 2.42 0.006 0.014 0.012 2.35 0.007 0.011 0.008 9.76 2.31 2.47 0.012 0.013 C5-M-DC 0.025 0.015 0.416 0.408 0.014 0.01 0.442 0.009 0.022 0.012 0.423 0.009 0.016 0.011 0.006 0.397 0.501 0.015 0.014 C5-OH (C3-DC-M) 0.079 0.074 0.793 0.833 0.052 0.069 0.859 0.079 0.08 0.068 0.797 0.085 0.076 0.082 0.077 0.826 0.905 0.084 0.055 C5:1 0.036 0.034 0.933 0.916 0.036 0.044 0.964 0.012 0.037 0.026 0.957 0.015 0.029 0.013 0.038 0.913 1.04 0.034 0.03 C5:1-DC 0.008 0.005 0.38 0.375 0.006 0.016 0.383 0.004 0.006 0.005 0.393 0.003 0.004 0.002 0.016 0.374 0.4 0.006 0.008 C5-DC (C6-OH) 0.014 0.005 0.459 0.49 0.011 0.019 0.504 0.003 0.008 0.01 0.469 0.002 0.004 0.003 0.016 0.467 0.509 0.007 0.01 C6:1 0.009 0.006 0.086 0.093 0.131 0.011 0.085 0.003 0.025 0.052 0.093 0.003 0.005 0.001 0.01 0.081 0.083 0.018 0.092 C7-DC 0.022 0.012 0.227 0.218 0.01 0.021 0.22 0.002 0.013 0.011 0.232 0.003 0.014 0.003 0.018 0.203 0.233 0.013 0.01 C8 0.361 0.043 0.532 0.549 0.042 3.19 0.549 0.015 0.041 0.039 0.585 0.014 0.036 0.013 5.96 0.508 0.58 0.045 0.043 C9 0.02 0.008 1.46 1.47 0.011 0.021 1.5 0.002 0.012 0.01 1.58 0.002 0.011 0.002 0.019 1.4 1.46 0.015 0.009 lysoPC a C14:0 4.19 3.28 1.86 1.81 3.22 4.05 1.86 1.89 3.35 3.32 1.93 1.78 3.23 1.83 4.3 1.83 1.91 3.13 3.25 lysoPC a C16:0 92.7 0.034 0.034 0.049 0.04 85.7 0.126 0.032 0.037 0.029 0.055 0.032 0.031 0.016 86.4 0.101 0.048 0.036 0.024 lysoPC a C16:1 1.88 0.02 0.011 0.021 0.01 1.49 0.019 0.009 0.02 0.012 0.026 0.018 0.02 0.003 1.65 0.022 0.02 0.023 0.01 lysoPC a C17:0 1.67 0.004 0.021 0.027 0.007 1.58 0.013 0.012 0.006 0.007 0.011 0.006 0.003 1.55 0.022 0.014 0.009 0.004 lysoPC a C18:0 33.4 0.101 0.069 0.048 0.066 78.3 0.086 0.063 0.079 0.085 0.066 0.08 0.09 0.083 126 0.104 0.062 0.1 0.089 lysoPC a C18:1 17.2 0.007 0.014 0.03 0.008 15.5 0.041 0.034 0.01 0.003 0.028 0.012 0.007 0.015 15.9 0.041 0.025 0.012 0.01 lysoPC a C18:2 26 0.011 0.016 0.009 0.007 22.9 0.042 0.014 0.008 0.006 0.017 0.003 0.007 0.021 23.9 0.034 0.022 0.011 0.01 lysoPC a C20:3 1.96 0.039 0.032 0.014 0.042 1.69 0.035 0.014 0.03 0.027 0.019 0.03 0.046 0.021 1.64 0.029 0.026 0.035 0.037 lysoPC a C20:4 7.48 0.002 0.006 0.014 0.002 6.98 0.012 0.014 0.005 0.003 0.011 0.003 0.001 0.003 6.86 0.021 0.01 0.004 0.003 lysoPC a C24:0 0.446 0.023 0.013 0.016 0.007 0.566 0.017 0.003 0.013 0.01 0.017 0.015 0.013 0.008 0.608 0.01 0.006 0.017 0.011 lysoPC a C26:0 1.19 0.016 0.008 0.012 0.022 1.01 0.006 0.008 0.01 0.012 0.018 0.017 0.012 0.007 0.829 0.013 0.01 0.012 0.014 lysoPC a C26:1 0.603 0.002 0.008 0.012 0.004 0.535 0.015 0.017 0.002 0.005 0.019 0.012 0.008 0.01 0.403 0.006 0.002 0.006 0.005 lysoPC a C28:0 0.893 0.072 0.017 0.018 0.041 0.911 0.011 0.025 0.03 0.045 0.025 0.041 0.059 0.033 0.594 0.023 0.025 0.071 0.038 lysoPC a C28:1 0.928 0.021 0.01 0.014 0.01 0.87 0.012 0.012 0.005 0.006 0.015 0.009 0.011 0.005 0.727 0.007 0.016 0.01 0.005 PC aa C24:0 8.91 0.013 0.004 0.005 0.009 23.2 0.005 0.008 0.014 0.013 0.004 0.007 0.016 0.012 44.4 0.007 0.005 0.014 0.01 PC aa C26:0 2.39 0.273 0.126 0.11 0.263 2.23 0.135 0.115 0.251 0.271 0.133 0.124 0.263 0.115 1.65 0.129 0.125 0.261 0.273 PC aa C28:1 1.69 0.021 0.076 0.077 0.049 1.6 0.079 0.017 0.016 0.024 0.072 0.027 0.017 0.015 1.42 0.069 0.07 0.013 0.036 PC aa C30:0 2.14 0.051 0.026 0.008 0.049 2.02 0.024 0.024 0.063 0.045 0.031 0.016 0.051 0.019 1.88 0.025 0.025 0.056 0.055 PC aa C30:2 0.171 0.001 0.002 0.001 0.004 0.001 0.002 0.111 0.005 0.002 PC aa C32:0 9.38 0.01 0.05 0.044 0.011 8.59 0.03 0.009 0.022 0.018 0.017 0.007 0.009 0.007 8.24 0.026 0.022 0.011 0.012 PC aa C32:1 7.16 0.008 0.03 0.026 0.007 6.4 0.027 0.009 0.002 0.005 0.004 0.006 0.002 6.32 0.017 0.015 0.006 0.005 PC aa C32:2 1.77 0.025 0.01 0.004 0.008 1.5 0.004 0.004 0.01 0.008 0.002 0.004 0.024 0.004 1.52 0.003 0.016 0.008 PC aa C32:3 0.438 0.001 0.001 0.001 0.001 0.35 0.003 0.002 0.002 0.001 0.003 0.001 0.342 0.005 0.001 PC aa C34:1 118 0.021 0.211 0.168 0.021 110 0.174 0.008 0.028 0.02 0.093 0.008 0.02 0.011 107 0.141 0.108 0.02 0.021 PC aa C34:2 233 0.02 0.142 0.13 0.01 227 0.196 0.006 0.013 0.01 0.065 0.005 0.011 0.013 220 0.251 0.119 0.01 0.013 PC aa C34:3 10.3 0.005 0.002 0.006 0.004 9.38 0.011 0.001 0.008 0.007 0.003 0.007 0.001 9.3 0.007 0.006 0.003 PC aa C34:4 1.01 0.001 0.047 0.047 0.002 0.966 0.055 0.002 0.002 0.043 0.006 0.923 0.046 0.04 0.002 0.002 PC aa C36:0 1.34 0.165 0.062 0.045 0.144 1.28 0.045 0.073 0.177 0.148 0.046 0.058 0.153 0.069 1.28 0.058 0.054 0.167 0.141 PC aa C36:1 29.8 0.013 0.04 0.047 0.009 27 0.059 0.003 0.013 0.011 0.025 0.006 0.012 0.003 25.7 0.045 0.032 0.011 0.007 PC aa C36:2 154 0.011 0.085 0.148 0.007 144 0.127 0.006 0.017 0.012 0.046 0.005 0.012 0.003 142 0.104 0.126 0.014 0.008 PC aa C36:3 90 0.002 0.046 0.052 0.002 82 0.072 0.005 0.006 0.003 0.022 0.002 0.003 0.001 83.4 0.055 0.047 0.004 0.002 PC aa C36:4 139 0.007 0.037 0.057 0.001 130 0.121 0.004 0.007 0.003 0.025 0.003 0.005 0.002 128 0.078 0.047 0.004 0.003 PC aa C36:5 9.66 0.003 0.015 0.007 0.001 8.74 0.015 0.001 0.003 0.001 0.002 0.003 0.003 0.001 8.91 0.005 0.002 0.003 0.002 PC aa C36:6 0.39 0.002 0.001 0.002 0.377 0.006 0.002 0.005 0.002 0.003 0.005 0.373 0.003 0.004 0.003 0.003 PC aa C38:0 1.63 0.011 0.008 0.007 0.013 1.46 0.008 0.002 0.008 0.01 0.006 0.009 0.009 0.007 1.5 0.004 0.003 0.006 0.011 PC aa C38:1 0.662 0.004 0.003 0.002 0.495 0.009 0.001 0.002 0.014 0.001 0.002 0.223 0.01 0.003 PC aa C38:3 36 0.004 0.022 0.031 0.005 33 0.042 0.003 0.003 0.004 0.006 0.001 0.002 32.2 0.027 0.015 0.003 0.002 PC aa C38:4 94.7 0.008 0.044 0.044 0.005 86.7 0.088 0.004 0.007 0.005 0.013 0.005 0.01 0.002 85.7 0.068 0.036 0.006 0.005 PC aa C38:5 36.4 0.008 0.015 0.019 0.004 33.1 0.044 0.003 0.005 0.005 0.011 0.001 0.005 0.001 33.3 0.03 0.024 0.005 0.002 PC aa C38:6 34.8 0.005 0.012 0.018 0.005 32.3 0.033 0.001 0.008 0.002 0.009 0.003 0.007 0.001 32.1 0.033 0.014 0.002 0.002 PC aa C40:1 0.307 0.193 0.062 0.077 0.243 0.296 0.054 0.065 0.151 0.178 0.063 0.074 0.16 0.064 0.272 0.059 0.05 0.176 0.221 PC aa C40:2 0.263 0.006 0.002 0.002 0.242 0.003 0.003 0.003 0.004 0.001 0.005 0.002 0.214 0.002 0.003 0.002 0.004 PC aa C40:3 0.522 0.006 0.003 0.003 0.002 0.477 0.001 0.003 0.002 0.002 0.002 0.471 0.003 0.001 0.005 0.002 PC aa C40:4 3.49 0.009 0.003 0.004 0.01 3.29 0.01 0.019 0.012 0.003 0.016 0.003 3.22 0.007 0.002 0.019 0.011 PC aa C40:5 8.03 0.001 0.004 7.19 0.007 7.22 0.002 PC aa C40:6 14.4 0.127 0.067 0.055 0.111 13.1 0.059 0.042 0.105 0.102 0.06 0.04 0.116 0.047 13 0.063 0.051 0.113 0.109 PC aa C42:0 0.42 0.044 0.006 0.004 0.03 0.397 0.007 0.007 0.029 0.039 0.008 0.013 0.039 0.005 0.407 0.009 0.006 0.032 0.028 PC aa C42:1 0.22 0.007 0.002 0.003 0.1 0.239 0.005 0.001 0.041 0.063 0.002 0.005 0.007 0.001 0.244 0.002 0.001 0.028 0.09 PC aa C42:2 0.219 0.035 0.023 0.021 0.035 0.205 0.021 0.035 0.023 0.03 0.019 0.026 0.033 0.027 0.209 0.021 0.023 0.025 0.035 PC aa C42:4 0.174 0.009 0.001 0.001 0.006 0.163 0.003 0.007 0.007 0.006 0.002 0.011 0.001 0.16 0.002 0.009 0.009 PC aa C42:5 0.246 0.004 0.005 0.003 0.013 0.246 0.002 0.011 0.014 0.001 0.01 0.229 0.003 0.004 0.02 0.013 PC aa C42:6 0.373 0.103 0.022 0.019 0.078 0.316 0.03 0.03 0.058 0.077 0.03 0.042 0.079 0.037 0.332 0.019 0.015 0.081 0.072 PC ae C30:0 0.218 0.11 0.028 0.027 0.087 0.202 0.032 0.041 0.051 0.063 0.037 0.037 0.091 0.026 0.208 0.022 0.023 0.077 0.079 PC ae C30:1 0.404 0.013 0.001 0.001 0.007 0.425 0.001 0.003 0.005 0.007 0.001 0.004 0.01 0.305 0.004 0.008 PC ae C30:2 0.131 0.002 0.001 0.004 0.11 0.002 0.002 0.004 0.004 0.003 0.002 0.002 0.001 0.082 0.001 0.001 0.003 0.004 PC ae C32:1 2.18 0.002 0.003 0.005 0.001 1.97 0.004 0.003 0.002 0.001 0.002 0.001 1.83 0.004 0.002 0.004 0.003 PC ae C32:2 0.567 0.002 0.006 0.007 0.002 0.54 0.004 0.005 0.001 0.001 0.005 0.006 0.003 0.005 0.534 0.004 0.005 0.004 0.002 PC ae C34:0 0.849 0.022 0.003 0.003 0.017 0.792 0.005 0.002 0.021 0.022 0.008 0.006 0.029 0.003 0.728 0.005 0.005 0.027 0.017 PC ae C34:1 5.7 0.008 0.017 0.028 0.007 5.23 0.016 0.003 0.007 0.008 0.011 0.005 0.011 0.003 4.99 0.016 0.016 0.007 0.007 PC ae C34:2 7.86 0.023 0.009 0.007 0.001 7.15 0.009 0.002 0.001 0.005 0.001 0.014 0.001 7.09 0.01 0.003 0.004 0.001 PC ae C34:3 7.05 0.004 0.003 0.007 0.004 6.14 0.003 0.001 0.002 0.003 0.004 0.003 0.002 6.09 0.006 0.003 0.003 0.008 PC ae C36:0 0.424 0.102 0.027 0.022 0.051 0.48 0.028 0.019 0.054 0.051 0.021 0.022 0.067 0.026 0.375 0.018 0.02 0.064 0.053 PC ae C36:1 4.98 0.022 0.015 0.017 0.015 4.3 0.017 0.021 0.017 0.017 0.014 0.016 0.019 0.017 4.24 0.014 0.014 0.015 0.016 PC ae C36:2 9.15 0.014 0.013 0.015 0.01 8.38 0.021 0.01 0.007 0.011 0.011 0.006 0.011 0.008 8.14 0.015 0.014 0.012 0.012 PC ae C36:3 5.64 0.001 0.01 0.005 0.001 5.24 0.008 0.001 0.002 0.002 0.002 0.002 0.001 5.07 0.001 0.002 0.004 0.002 PC ae C36:4 14.5 0.003 0.013 0.009 0.003 12.9 0.013 0.003 0.003 0.003 0.008 0.003 0.005 0.001 12.6 0.011 0.012 0.004 0.001 PC ae C36:5 9.8 0.002 0.005 0.005 0.001 9.01 0.005 0.001 0.002 0.001 0.003 0.001 0.002 0.002 9.03 0.007 0.004 0.001 0.003 PC ae C38:0 0.953 0.037 0.017 0.012 0.032 0.915 0.019 0.014 0.027 0.03 0.018 0.012 0.033 0.013 0.898 0.013 0.014 0.032 0.037 PC ae C38:1 0.293 0.003 0.005 0.002 0.004 0.209 0.009 0.001 0.003 0.003 0.002 0.005 0.319 0.002 0.005 0.005 0.002 PC ae C38:2 1.4 0.007 0.003 0.002 0.007 1.24 0.007 0.001 0.012 0.012 0.004 0.001 0.003 0.001 1.43 0.001 0.012 0.006 PC ae C38:3 3.04 0.001 0.007 0.015 0.003 2.78 0.008 0.002 0.002 0.004 0.001 2.83 0.007 0.005 PC ae C38:4 10.4 0.015 0.01 0.007 0.008 9.64 0.017 0.001 0.01 0.011 0.006 0.002 0.014 9.41 0.011 0.008 0.016 0.01 PC ae C38:5 13.7 0.012 0.01 0.005 0.007 12.3 0.007 0.005 0.008 0.007 0.003 0.005 0.009 0.003 12.5 0.007 0.006 0.008 0.008 PC ae C38:6 4.62 0.067 0.065 0.016 4.09 0.066 0.002 0.006 0.065 0.002 0.002 0.003 4.19 0.064 0.052 0.007 0.012 PC ae C40:1 0.901 0.009 0.005 0.003 0.024 0.805 0.001 0.004 0.005 0.022 0.007 0.006 0.862 0.003 0.005 0.009 0.024 PC ae C40:2 1.04 0.004 0.004 0.002 0.002 0.907 0.003 0.004 0.001 0.002 0.001 0.007 0.918 0.006 0.002 0.004 0.002 PC ae C40:3 1.16 0.006 0.002 0.003 0.004 1.12 0.003 0.003 0.006 0.003 0.002 0.003 1.01 0.002 0.002 0.003 PC ae C40:4 1.92 0.018 0.006 0.007 0.018 1.79 0.006 0.008 0.019 0.018 0.008 0.005 0.018 0.008 1.77 0.011 0.011 0.016 0.02 PC ae C40:5 2.98 0.004 0.007 0.006 0.002 2.66 0.009 0.001 0.001 0.004 0.004 0.005 0.001 2.6 0.003 0.002 0.001 0.002 PC ae C40:6 2.54 0.008 0.005 0.003 0.005 2.33 0.006 0.001 0.005 0.004 0.007 0.001 0.007 0.001 2.4 0.005 0.004 0.006 0.004 PC ae C42:0 0.573 0.428 0.126 0.12 0.363 0.558 0.137 0.126 0.308 0.337 0.132 0.155 0.364 0.127 0.502 0.14 0.144 0.341 0.327 PC ae C42:1 0.359 0.048 0.014 0.012 0.001 0.354 0.011 0.027 0.026 0.033 0.016 0.026 0.043 0.021 0.373 0.015 0.012 0.032 0.03 PC ae C42:2 0.373 0.006 0.003 0.004 0.002 0.364 0.004 0.003 0.003 0.003 0.006 0.001 0.346 0.003 0.002 0.032 0.005 PC ae C42:3 0.52 0.002 0.004 0.003 0.007 0.451 0.005 0.003 0.006 0.003 0.005 0.45 0.003 0.001 0.003 0.006 PC ae C42:4 0.736 0.632 0.63 PC ae C42:5 1.67 0.29 0.122 0.124 0.29 1.46 0.104 0.123 0.285 0.258 0.111 0.11 0.27 0.115 1.56 0.109 0.108 0.246 0.269 PC ae C44:3 0.107 0.009 0.006 0.003 0.011 0.107 0.007 0.002 0.007 0.006 0.003 0.012 0.011 0.003 0.09 0.004 0.008 0.011 0.013 PC ae C44:4 0.25 0.043 0.02 0.014 0.052 0.284 0.018 0.016 0.042 0.038 0.017 0.012 0.04 0.019 0.289 0.014 0.015 0.032 0.042 PC ae C44:5 1.28 0.042 0.011 0.011 0.027 1.17 0.01 0.016 0.029 0.029 0.016 0.021 0.04 0.007 1.05 0.012 0.009 0.026 0.033 PC ae C44:6 1.18 0.015 0.005 0.005 0.017 1.06 0.005 0.008 0.012 0.009 0.002 0.005 0.014 0.006 1.11 0.004 0.005 0.01 0.009 SM (OH) C14:1 3.51 0.005 0.019 0.012 0.001 3.18 0.013 0.024 0.014 0.022 0.002 0.026 3.01 0.017 0.015 0.003 0.001 SM (OH) C16:1 2.66 0.002 0.007 0.005 0.002 2.48 0.005 0.004 0.004 0.002 0.006 0.001 2.3 0.004 0.004 SM (OH) C22:1 9.75 0.012 0.021 0.001 9.73 0.018 0.002 0.01 0.003 0.001 0.004 8.79 0.02 0.018 0.001 SM (OH) C22:2 7.32 0.002 0.002 6.89 0.009 0.001 0.003 0.001 0.001 0.003 6.49 0.006 0.011 0.004 0.002 SM (OH) C24:1 1.03 0.001 0.004 0.006 0.005 1.05 0.007 0.003 0.006 0.008 0.003 0.007 0.002 0.004 0.95 0.003 0.004 0.012 SM C16:0 92.5 0.012 0.114 0.162 0.014 90.2 0.153 0.013 0.021 0.017 0.147 0.012 0.013 0.004 82.7 0.143 0.177 0.015 0.011 SM C16:1 12.2 0.003 0.01 0.016 0.002 12.6 0.012 0.001 0.003 0.001 0.01 0.001 0.004 0.001 10.9 0.01 0.013 0.003 0.002 SM C18:0 17.6 0.019 0.003 0.011 0.007 17.8 0.016 0.01 0.036 0.012 0.019 0.014 0.015 0.024 15.6 0.016 0.018 0.043 0.012 SM C18:1 10.1 0.002 0.006 0.007 9.87 0.005 0.002 0.004 0.002 0.001 8.92 0.008 0.006 0.001 SM C20:2 0.456 0.003 0.001 0.404 0.001 0.003 0.422 0.002 0.001 SM C22:3 0.001 0.002 0.001 0.002 0.004 0.001 0.005 0.003 0.003 0.003 SM C24:0 19.6 0.002 0.064 0.08 0.013 17.9 0.046 0.005 0.009 0.01 0.058 0.002 0.003 0.004 17.4 0.055 0.044 0.01 0.006 SM C24:1 40.3 0.005 0.035 0.069 0.036 39.2 0.08 0.003 0.02 0.035 0.039 0.002 0.008 0.005 36.1 0.051 0.027 0.014 0.038 SM C26:0 0.134 0.001 0.003 0.001 0.002 0.111 0.005 0.002 0.003 0.001 0.003 0.002 0.159 0.007 0.003 0.001 0.001 SM C26:1 0.178 0.003 0.004 0.005 0.212 0.002 0.001 0.005 0.001 0.003 0.001 0.149 0.001 0.004 (C2+C3) / C0 0.162 0.144 0.292 0.277 0.479 0.327 0.276 0.055 0.278 0.338 0.292 0.064 0.163 0.067 0.393 0.274 0.301 0.223 0.551 C12 / C10 1.49 1.33 0.495 0.495 1.22 2.04 0.492 1.72 1.61 1.33 0.527 1.38 1.54 1.59 2.17 0.529 0.509 1.63 1.36 C12 / C12:1 12.2 2.15 0.839 0.868 0.987 64.6 0.864 3.58 2.35 1.42 0.921 3.55 2.48 3.41 125 0.91 0.901 1.87 1.13 C12 / C8 1.96 0.804 0.213 0.222 0.766 1.26 0.217 1.27 1.24 0.875 0.224 1.3 1.1 1.42 1.38 0.226 0.209 0.888 0.775 C14 / C16:1 28.9 0.397 1.41 1.78 0.434 90.4 1.46 1.19 0.492 0.41 1.37 2.01 0.537 1.34 203 1.79 1.48 0.387 0.465 C14:1-OH / C10 0.022 0.199 0.092 0.086 0.314 0.008 0.095 0.18 0.235 0.231 0.092 0.12 0.191 0.163 0.006 0.089 0.094 0.204 0.283 C16 / C16:1 25.6 0.235 1.36 1.58 0.368 160 1.36 0.524 0.321 0.346 1.41 1.17 0.228 0.869 350 1.89 1.64 0.468 0.316 C18 / C18:1 7.65 0.319 1.01 0.955 0.858 27.6 0.903 0.499 0.413 0.695 0.987 0.544 0.346 1.75 55 0.98 1.1 0.354 0.605 C2 / C0 0.134 0.112 0.278 0.261 0.257 0.224 0.261 0.045 0.183 0.232 0.276 0.052 0.119 0.056 0.255 0.258 0.285 0.165 0.296 C3 / C4 1.15 0.658 0.217 0.227 2.01 1.31 0.228 0.936 1.37 1.4 0.213 0.767 0.908 0.576 1.3 0.224 0.224 0.972 2.02 C4 / C0 0.025 0.049 0.068 0.07 0.111 0.079 0.067 0.011 0.07 0.076 0.074 0.016 0.048 0.019 0.106 0.071 0.069 0.059 0.126 C4 / C5 0.928 0.671 1.93 2.16 0.853 0.845 1.95 0.569 0.621 0.673 2.28 0.647 0.712 0.694 0.876 1.99 1.91 0.672 0.983 C9 / C10:2 1.03 0.951 1.69 1.68 0.716 1.07 1.74 1.79 0.937 0.984 1.7 1.79 1.28 1.38 1.08 1.69 1.69 1.49 0.683 C9 / C14 0.023 0.901 48.9 42.3 0.827 0.008 50.9 0.504 1.04 0.989 46.4 0.372 0.862 0.453 0.004 44.9 45.4 1.72 0.779 C9 / C14:1-OH 1.97 1.58 69.5 69.6 1.29 1.28 65.4 0.904 1.61 1.66 68.9 1.11 2.23 1.04 0.899 71.8 65.7 2.93 1.36 C9 / C16:1-OH 2.67 2.5 196 198 1.5 1.76 249 1.51 3.14 2.78 191 0.958 2.55 0.896 1.48 244 220 3.42 1.87 CPT-I ratio 0.046 0.059 0.001 0.001 0.214 0.12 0.011 0.098 0.127 0.001 0.016 0.069 0.032 0.164 0.001 0.001 0.109 0.14 lysoPC a C16:0 / lysoPC a C16:1 49.4 1.73 2.97 2.3 3.91 57.3 6.79 3.64 1.82 2.53 2.14 1.8 1.54 5.97 52.3 4.5 2.37 1.53 2.44 lysoPC a C20:4 / lysoPC a C20:3 3.81 0.046 0.202 1.04 0.042 4.14 0.338 1.04 0.176 0.12 0.568 0.1 0.031 0.126 4.18 0.72 0.391 0.126 0.076 MUFA (PC) 172 0.368 0.479 0.466 0.522 158 0.457 0.162 0.317 0.391 0.312 0.173 0.317 0.139 154 0.387 0.329 0.329 0.47 MUFA (PC) / SFA (PC) 5.88 0.291 0.987 1.06 0.489 3.76 0.961 0.368 0.309 0.373 0.678 0.37 0.282 0.324 2.48 0.85 0.735 0.303 0.451 PC aa C28:1 / PC aa C38:1 2.55 5.81 25.4 29 3.24 8.56 15.5 11.9 4.96 35 70.6 6.37 6.38 7.12 10.5 PC aa C28:1 / PC aa C40:2 6.43 3.57 41.7 34.4 145 6.62 28.8 37.5 4.84 7.96 19 31.7 3.44 7.53 6.65 40.5 21.6 5.58 9.09 PC aa C36:3 / PC aa C36:4 0.647 0.337 1.25 0.899 2.08 0.633 0.593 1.32 0.866 0.921 0.86 0.713 0.531 0.819 0.652 0.702 0.988 1.12 0.635 PC aa C40:3 / PC aa C42:5 2.12 1.45 0.576 0.828 0.189 1.94 0.768 NA 0.27 0.115 3.76 0.247 NA 2.06 1.02 0.218 0.239 0.164 PC aa C40:5 / PC aa C42:5 32.6 0.181 1.34 29.2 3.77 NA NA NA 31.5 0.594 PC ae C32:1 / PC ae C34:1 0.382 0.217 0.183 0.192 0.167 0.377 0.238 0.019 0.369 0.215 0.099 0.076 0.196 0.38 0.367 0.231 0.116 0.575 0.472 PC ae C44:5 / PC ae C42:5 0.77 0.144 0.087 0.09 0.093 0.803 0.094 0.13 0.103 0.112 0.145 0.193 0.147 0.062 0.677 0.11 0.088 0.107 0.124 PUFA (PC) 972 0.929 0.956 1.01 0.817 907 1.3 0.353 0.79 0.76 0.676 0.351 0.873 0.339 896 1.15 0.857 0.792 0.788 PUFA (PC) / MUFA (PC) 5.66 2.53 2 2.17 1.57 5.73 2.84 2.19 2.5 1.94 2.17 2.04 2.75 2.43 5.82 2.96 2.61 2.41 1.68 PUFA (PC) / SFA (PC) 33.3 0.734 1.97 2.3 0.765 21.6 2.73 0.805 0.77 0.726 1.47 0.753 0.776 0.787 14.4 2.52 1.92 0.729 0.756 SFA (PC) 29.2 1.27 0.485 0.44 1.07 42.1 0.476 0.439 1.03 1.05 0.46 0.467 1.12 0.43 62.1 0.456 0.447 1.09 1.04 Total (PC+SM) 1391 2.62 2.2 2.31 2.49 1320 2.6 1.02 2.24 2.29 1.76 1.06 2.37 0.984 1306 2.33 1.97 2.31 2.39 Total AC / C0 0.371 3.49 0.528 0.508 8.48 0.877 0.508 0.852 5.49 6.33 0.527 1.02 3.71 1.06 1.13 0.515 0.541 4.89 7.81 Total AC-DC / Total AC 0.011 0.158 0.043 0.043 0.12 0.002 0.045 0.15 0.134 0.138 0.041 0.139 0.142 0.156 0.001 0.045 0.045 0.133 0.138 Total AC-OH / Total AC 0.01 0.114 0.007 0.009 0.118 0.002 0.008 0.101 0.14 0.127 0.008 0.103 0.136 0.103 0.001 0.008 0.008 0.142 0.122 Total lysoPC 191 3.63 2.12 2.09 3.49 222 2.3 2.14 3.61 3.57 2.26 2.06 3.54 2.06 271 2.26 2.2 3.48 3.51 Total lysoPC / Total PC 0.162 1.42 1.11 1.09 1.45 0.2 1.03 2.25 1.69 1.62 1.56 2.08 1.53 2.27 0.244 1.14 1.35 1.57 1.53 Total PC 1174 2.56 1.92 1.92 2.41 1108 2.23 0.954 2.13 2.2 1.45 0.991 2.31 0.908 1112 1.99 1.63 2.21 2.3 Total PC aa 1052 1.23 1.31 1.33 1.26 998 1.6 0.491 1.14 1.16 0.877 0.505 1.14 0.479 1003 1.42 1.09 1.16 1.22 Total PC ae 121 1.33 0.611 0.587 1.14 110 0.629 0.463 0.997 1.04 0.57 0.486 1.18 0.429 109 0.571 0.542 1.05 1.08 Total SM 217 0.056 0.282 0.394 0.088 212 0.371 0.066 0.108 0.096 0.314 0.068 0.058 0.076 194 0.34 0.337 0.099 0.092 Total SM / Total (SM+PC) 0.156 0.022 0.128 0.17 0.035 0.16 0.142 0.065 0.048 0.042 0.178 0.064 0.024 0.077 0.149 0.146 0.171 0.043 0.038 Total SM / Total PC 0.185 0.022 0.147 0.205 0.037 0.191 0.166 0.069 0.051 0.044 0.217 0.068 0.025 0.084 0.174 0.171 0.206 0.045 0.04 Total SM-non OH 193 0.046 0.238 0.349 0.08 188 0.319 0.034 0.094 0.085 0.281 0.034 0.048 0.042 172 0.291 0.288 0.088 0.076 Total SM-OH 24.3 0.01 0.044 0.044 0.009 23.3 0.052 0.033 0.014 0.012 0.034 0.034 0.01 0.034 21.5 0.049 0.049 0.01 0.016 Total SM-OH / Total SM-non OH 0.126 0.215 0.183 0.127 0.11 0.124 0.162 0.976 0.154 0.138 0.119 1.02 0.204 0.814 0.125 0.17 0.168 0.114 0.205 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention Index Moverz Quant Local ID PubChem CID KEGG ID mass spectrum 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 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 (C2+C3) / C0 C12 / C10 C12 / C12:1 C12 / C8 C14 / C16:1 C14:1-OH / C10 C16 / C16:1 C18 / C18:1 C2 / C0 C3 / C4 C4 / C0 C4 / C5 C9 / C10:2 C9 / C14 C9 / C14:1-OH C9 / C16:1-OH CPT-I ratio lysoPC a C16:0 / lysoPC a C16:1 lysoPC a C20:4 / lysoPC a C20:3 MUFA (PC) MUFA (PC) / SFA (PC) PC aa C28:1 / PC aa C38:1 PC aa C28:1 / PC aa C40:2 PC aa C36:3 / PC aa C36:4 PC aa C40:3 / PC aa C42:5 PC aa C40:5 / PC aa C42:5 PC ae C32:1 / PC ae C34:1 PC ae C44:5 / PC ae C42:5 PUFA (PC) PUFA (PC) / MUFA (PC) PUFA (PC) / SFA (PC) SFA (PC) Total (PC+SM) Total AC / C0 Total AC-DC / Total AC Total AC-OH / Total AC Total lysoPC Total lysoPC / Total PC Total PC Total PC aa Total PC ae Total SM Total SM / Total (SM+PC) Total SM / Total PC Total SM-non OH Total SM-OH Total SM-OH / Total SM-non OH METABOLITES_END #END