#METABOLOMICS WORKBENCH jikang_20220609_031543 DATATRACK_ID:3297 STUDY_ID:ST002196 ANALYSIS_ID:AN003595 PROJECT_ID:PR001400 VERSION 1 CREATED_ON June 15, 2022, 6:15 pm #PROJECT PR:PROJECT_TITLE Myositis metabolomics PR:PROJECT_TYPE MS quantitative analysis PR:PROJECT_SUMMARY Targeted metabolomics study for inflammatory idiopathic myositis patients and PR:PROJECT_SUMMARY C-protein induced myositis mouse model PR:INSTITUTE Seoul national university PR:LAST_NAME Kang PR:FIRST_NAME Jihyun PR:ADDRESS 502ho Intergrative Biomedical Education Research Building, 101 Deahakro, PR:ADDRESS Jongro-gu, Seoul, 03080, Korea, South PR:EMAIL jikang@snu.ac.kr PR:PHONE +821071014069 #STUDY ST:STUDY_TITLE Metabolic signature of idiopathic inflammatory myopathy ST:STUDY_SUMMARY Objective of this study was to find Metabolic signature of idiopathic ST:STUDY_SUMMARY inflammatory myopathy (IIM). We used the serum samples of healthy control, IIM, ST:STUDY_SUMMARY ankylosing spondylitis. Metabolites were quantified using biocrates p180 kit. ST:INSTITUTE Seoul National University ST:LAST_NAME Kang ST:FIRST_NAME Jihyun ST:ADDRESS 502ho Intergrative Biomedical Education Research Building, 101 Deahakro, ST:ADDRESS Jongro-gu, Seoul, 03080, Korea, South Korea ST:EMAIL jikang@snu.ac.kr ST:PHONE +821071014069 #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]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - 39 Factor:IIM RAW_FILE_NAME=KIT2-0-5404_1036508975_43_0_1_1_00_1036508559.wiff; RAW_FILE_NAME=KIT3-0-5505_1036508980_43_0_1_1_00_1036508559.wiff SUBJECT_SAMPLE_FACTORS - 40 Factor:IIM RAW_FILE_NAME=KIT2-0-5404_1036508975_55_0_1_1_00_1036508563.wiff; RAW_FILE_NAME=KIT3-0-5505_1036508980_55_0_1_1_00_1036508563.wiff SUBJECT_SAMPLE_FACTORS - 41 Factor:IIM RAW_FILE_NAME=KIT2-0-5404_1036508975_67_0_1_1_00_1036508578.wiff; RAW_FILE_NAME=KIT3-0-5505_1036508980_67_0_1_1_00_1036508578.wiff SUBJECT_SAMPLE_FACTORS - 42 Factor:IIM RAW_FILE_NAME=KIT2-0-5404_1036508975_79_0_1_1_00_1036508582.wiff; 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RAW_FILE_NAME=KIT3-0-5505_1036520597_22_0_1_1_00_1036520374.wiff SUBJECT_SAMPLE_FACTORS - 2_61 Factor:AS RAW_FILE_NAME=KIT2-0-5515_1036520582_34_0_1_1_00_1036520389.wiff; RAW_FILE_NAME=KIT3-0-5505_1036520597_34_0_1_1_00_1036520389.wiff SUBJECT_SAMPLE_FACTORS - 2_62 Factor:AS RAW_FILE_NAME=KIT2-0-5515_1036520582_46_0_1_1_00_1036520393.wiff; RAW_FILE_NAME=KIT3-0-5505_1036520597_46_0_1_1_00_1036520393.wiff SUBJECT_SAMPLE_FACTORS - 2_63 Factor:AS RAW_FILE_NAME=KIT2-0-5515_1036520582_58_0_1_1_00_1036520404.wiff; RAW_FILE_NAME=KIT3-0-5505_1036520597_58_0_1_1_00_1036520404.wiff SUBJECT_SAMPLE_FACTORS - 2_64 Factor:AS RAW_FILE_NAME=KIT2-0-5515_1036520582_70_0_1_1_00_1036520419.wiff; RAW_FILE_NAME=KIT3-0-5505_1036520597_70_0_1_1_00_1036520419.wiff SUBJECT_SAMPLE_FACTORS - 2_65 Factor:AS RAW_FILE_NAME=KIT2-0-5515_1036520582_82_0_1_1_00_1036520423.wiff; RAW_FILE_NAME=KIT3-0-5505_1036520597_82_0_1_1_00_1036520423.wiff SUBJECT_SAMPLE_FACTORS - 2_66 Factor:AS RAW_FILE_NAME=KIT2-0-5515_1036520582_94_0_1_1_00_1036520438.wiff; RAW_FILE_NAME=KIT3-0-5505_1036520597_94_0_1_1_00_1036520438.wiff SUBJECT_SAMPLE_FACTORS - 2_67 Factor:AS RAW_FILE_NAME=KIT2-0-5515_1036520582_11_0_1_1_00_1036520442.wiff; RAW_FILE_NAME=KIT3-0-5505_1036520597_11_0_1_1_00_1036520442.wiff SUBJECT_SAMPLE_FACTORS - 2_68 Factor:AS RAW_FILE_NAME=KIT2-0-5515_1036520582_23_0_1_1_00_1036520457.wiff; RAW_FILE_NAME=KIT3-0-5505_1036520597_23_0_1_1_00_1036520457.wiff SUBJECT_SAMPLE_FACTORS - 2_69 Factor:AS RAW_FILE_NAME=KIT2-0-5515_1036520582_35_0_1_1_00_1036520461.wiff; RAW_FILE_NAME=KIT3-0-5505_1036520597_35_0_1_1_00_1036520461.wiff SUBJECT_SAMPLE_FACTORS - 2_70 Factor:AS RAW_FILE_NAME=KIT2-0-5515_1036520582_47_0_1_1_00_1036520476.wiff; RAW_FILE_NAME=KIT3-0-5505_1036520597_47_0_1_1_00_1036520476.wiff SUBJECT_SAMPLE_FACTORS - 2_71 Factor:IIM RAW_FILE_NAME=KIT2-0-5515_1036520582_59_0_1_1_00_1036520481.wiff; RAW_FILE_NAME=KIT3-0-5505_1036520597_59_0_1_1_00_1036520481.wiff SUBJECT_SAMPLE_FACTORS - 2_72 Factor:IIM RAW_FILE_NAME=KIT2-0-5515_1036520582_71_0_1_1_00_1036520495.wiff; RAW_FILE_NAME=KIT3-0-5505_1036520597_71_0_1_1_00_1036520495.wiff SUBJECT_SAMPLE_FACTORS - 2_73 Factor:IIM RAW_FILE_NAME=KIT2-0-5515_1036520582_83_0_1_1_00_1036520506.wiff; RAW_FILE_NAME=KIT3-0-5505_1036520597_83_0_1_1_00_1036520506.wiff SUBJECT_SAMPLE_FACTORS - 2_74 Factor:IIM RAW_FILE_NAME=KIT2-0-5515_1036520582_95_0_1_1_00_1036520511.wiff; RAW_FILE_NAME=KIT3-0-5505_1036520597_95_0_1_1_00_1036520511.wiff SUBJECT_SAMPLE_FACTORS - 2_75 Factor:IIM RAW_FILE_NAME=KIT2-0-5515_1036520582_12_0_1_1_00_1036520525.wiff; RAW_FILE_NAME=KIT3-0-5505_1036520597_12_0_1_1_00_1036520525.wiff SUBJECT_SAMPLE_FACTORS - 2_76 Factor:IIM RAW_FILE_NAME=KIT2-0-5515_1036520582_24_0_1_1_00_1036520530.wiff; RAW_FILE_NAME=KIT3-0-5505_1036520597_24_0_1_1_00_1036520530.wiff SUBJECT_SAMPLE_FACTORS - 2_77 Factor:IIM RAW_FILE_NAME=KIT2-0-5515_1036520582_36_0_1_1_00_1036520544.wiff; RAW_FILE_NAME=KIT3-0-5505_1036520597_36_0_1_1_00_1036520544.wiff SUBJECT_SAMPLE_FACTORS - 2_78 Factor:IIM RAW_FILE_NAME=KIT2-0-5515_1036520582_48_0_1_1_00_1036520559.wiff; RAW_FILE_NAME=KIT3-0-5505_1036520597_48_0_1_1_00_1036520559.wiff SUBJECT_SAMPLE_FACTORS - 2_79 Factor:IIM RAW_FILE_NAME=KIT2-0-5515_1036520582_60_0_1_1_00_1036520563.wiff; RAW_FILE_NAME=KIT3-0-5505_1036520597_60_0_1_1_00_1036520563.wiff SUBJECT_SAMPLE_FACTORS - 2_80 Factor:IIM RAW_FILE_NAME=KIT2-0-5515_1036520582_72_0_1_1_00_1036520578.wiff; RAW_FILE_NAME=KIT3-0-5505_1036520597_72_0_1_1_00_1036520578.wiff #COLLECTION CO:COLLECTION_SUMMARY Human serum was collected in Seoul national university hospital. CO:SAMPLE_TYPE Blood (serum) #TREATMENT TR:TREATMENT_SUMMARY N/A #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Centrifuge the calibration standards, QC, and ISTD mix vials before opening at SP:SAMPLEPREP_SUMMARY 10 000 x g (rcf) for 2 min. Dissolve calibration standards (red caps) in 100 SP:SAMPLEPREP_SUMMARY µL water. Dissolve QCs (green, blue and yellow caps) in 100 µL water. SP:SAMPLEPREP_SUMMARY Dissolve ISTD mix (orange cap) in 1200 µL water. Shake all vials (Cal, QCs, SP:SAMPLEPREP_SUMMARY ISTD) for 15 min at 1200 rpm and vortex several times. Centrifuge the QCs SP:SAMPLEPREP_SUMMARY and your plasma samples for 5 min at 2750 x g (rcf) and 4 °C. Add 10 µL of SP:SAMPLEPREP_SUMMARY the ISTD mix to each well of the Kit plate except A1. Pipette 10 µL PBS / Cal / SP:SAMPLEPREP_SUMMARY QC / sample according to your plate layout generated by MetIDQTM. Dry for 30 SP:SAMPLEPREP_SUMMARY min under nitrogen (using a Nitrogen Evaporator or a Pressure Manifold). SP:SAMPLEPREP_SUMMARY Prepare the pre-mix for derivatization in the plastic tube of the Kit box (1900 SP:SAMPLEPREP_SUMMARY µL of each: ethanol, water and pyridine). Add 300 µL phenylisothiocyanate SP:SAMPLEPREP_SUMMARY (PITC) and vortex rigorously (at least 10 sec) until the derivatization solution SP:SAMPLEPREP_SUMMARY is clear. Make half of the solution for the starter kit. Add 50 µL of the SP:SAMPLEPREP_SUMMARY derivatization solution to each well using a repeater at maximum dispensing SP:SAMPLEPREP_SUMMARY speed. Cover the plate with the plastic lid and incubate for 25 min, then SP:SAMPLEPREP_SUMMARY dry for 60 min under nitrogen. Prepare extraction solvent and add 300 µL to SP:SAMPLEPREP_SUMMARY each well. You can use the repeater at low dispensing speed or an 8-channel SP:SAMPLEPREP_SUMMARY pipette. Shake for 30 min at 450 rpm (on the scale of min-max 0-1400 rpm). SP:SAMPLEPREP_SUMMARY Centrifuge for 2 min at 500 x g (rcf) or use a Pressure Manifold. Visually check SP:SAMPLEPREP_SUMMARY that the fill level is the same in all wells of the capture plate. If not, SP:SAMPLEPREP_SUMMARY repeat and apply higher g or higher pressure, respectively. Carefully remove the SP:SAMPLEPREP_SUMMARY upper filter plate and transfer the volume specified for your instrument to SP:SAMPLEPREP_SUMMARY another empty 96-deep well plate that you find in the Kit box (label “LC SP:SAMPLEPREP_SUMMARY plate”). Use an 8-channel pipette. Finish the LC plate and dilute the extracts SP:SAMPLEPREP_SUMMARY as described for your instrument Prepare the FIA plate and dilute the original SP:SAMPLEPREP_SUMMARY extracts as described for your instrument Seal both plates with the silicon mat. SP:SAMPLEPREP_SUMMARY Firmly press the mat’s naps into the wells. Shake both plates for 2 min at SP:SAMPLEPREP_SUMMARY 600 rpm. Put the plates in the autosampler. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME AB SCIEX QTRAP 5500 CH:COLUMN_NAME Waters ACQUITY UPLC® BEH C18 1.7 µm 2.1 x 75 mm (No. 186005604) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex 5500 QTrap MS:INSTRUMENT_TYPE QTRAP MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS - #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS ng/mL MS_METABOLITE_DATA_START Samples 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 2_26 2_28 2_30 2_32 2_34 2_36 2_38 2_40 2_41 2_42 2_43 2_44 2_45 2_46 2_47 2_48 2_49 2_50 2_51 2_52 2_53 2_54 2_55 2_56 2_57 2_58 2_59 2_60 2_61 2_62 2_63 2_64 2_65 2_66 2_67 2_68 2_69 2_70 2_71 2_72 2_73 2_74 2_75 2_76 2_77 2_78 2_79 2_80 Factors Factor:IIM Factor:IIM Factor:IIM Factor:IIM Factor:IIM Factor:IIM Factor:IIM Factor:IIM Factor:IIM Factor:IIM Factor:IIM Factor:IIM Factor:IIM Factor:IIM Factor:IIM Factor:IIM Factor:IIM Factor:IIM Factor:IIM Factor:IIM Factor:IIM Factor:IIM Factor:AS Factor:AS Factor:AS Factor:AS Factor:AS Factor:AS Factor:AS Factor:AS Factor:AS Factor:AS Factor:AS Factor:AS Factor:AS Factor:AS Factor:AS Factor:AS Factor:AS Factor:AS Factor:AS Factor:AS Factor:IIM Factor:IIM Factor:IIM Factor:IIM Factor:IIM Factor:IIM Factor:IIM Factor:IIM Factor:IIM Factor:IIM Factor:IIM Factor:IIM Factor:IIM Factor:IIM Factor:IIM Factor:IIM Factor:IIM Factor:IIM Factor:Healthy control Factor:Healthy control Factor:Healthy control Factor:Healthy control Factor:Healthy control Factor:Healthy control Factor:Healthy control Factor:Healthy control Factor:Healthy control Factor:Healthy control Factor:AS Factor:AS Factor:AS Factor:AS Factor:AS Factor:AS Factor:AS Factor:AS Factor:AS Factor:AS Factor:IIM Factor:IIM Factor:IIM Factor:IIM Factor:IIM Factor:IIM Factor:IIM Factor:IIM Factor:IIM Factor:IIM C0 46.5 45.7 40.3 32.4 28.4 52.6 37.3 70.7 53.7 46.8 43.2 53.3 31.5 64.6 54.3 50.1 51.2 49.9 29.9 43.7 40.5 36.3 28.5 43.2 35.4 47.9 47.2 42.9 62.4 48.7 54.1 64.7 54.2 53.4 49.9 47.7 81.8 75 69.3 61.9 42.7 34.4 32.1 48.9 58.4 36.9 37.3 46.8 47 50.6 58.8 39.7 56.5 50.6 53.4 48.8 47.4 48.2 56.9 37.1 38.5 34.8 33.3 64.5 40.4 34.1 45.6 42.5 39.1 53.8 39.5 45.2 52.9 32.7 49 46 68 46.4 39.5 40.6 25.1 23.6 40 26.6 43.4 45.5 76 58.8 61.6 58.7 C2 3.01 1.94 3.79 2.04 1.68 2.31 3.32 3.69 2.05 1.4 1.89 3.44 0.84 2.89 3.32 0.681 1.37 3.77 1.2 1.97 2.48 7.74 4.57 5.09 6.75 4.78 4.37 3.21 0.283 3.77 0.858 0.771 0.17 0.842 0.394 2.67 0.17 5.59 0.174 0.761 6.57 0.153 0.161 0.349 1.76 0.248 1.22 1.05 0 6.8 1.72 6.19 2.14 4.7 3.37 0.682 4.12 4.1 1.03 0.306 7.89 5.06 4.6 11.1 5.2 7.41 5.51 5.65 6.88 6.4 3.84 5.86 2.48 3.71 5.43 4.5 2.92 5.25 5.96 6.16 2.31 1.27 7.19 1.37 1.49 1.22 1.03 0.383 4.29 0.707 C3 0.211 0.295 0.231 0.306 0.222 0.25 0.27 0.265 0.238 0.286 0.205 0.276 0.317 0.44 0.379 0.3 0.274 0.24 0.235 0.42 0.358 0.377 0.364 0.444 0.276 0.386 0.327 0.181 0.195 0.402 0.155 0.533 0.156 0.172 0.16 0.325 0.158 0.312 0.166 0.392 0.421 0.147 0 0.216 0.46 0 0.225 0.258 0.182 0.399 0.227 0.415 0.658 0.476 0.39 0.318 0.28 0.264 0.395 0.236 0.25 0.246 0.233 0.265 0.369 0.253 0.34 0.382 0.409 0.523 0.382 0.332 0.186 0.173 0.479 0.363 0.282 0.306 0.396 0.37 0.147 0.305 0.208 0.245 0.239 0.366 0.614 0.163 0.35 0.399 C3-DC (C4-OH) 0.058 0.092 0.055 0.044 0.063 0.065 0.065 0.069 0.061 0.063 0.043 0.063 0.068 0.057 0.049 0.088 0.06 0.044 0.062 0.066 0.047 0.072 0.054 0.048 0.069 0.051 0.044 0.05 0.05 0.047 0.048 0.046 0.057 0.048 0.044 0.044 0.043 0.041 0.051 0.044 0.052 0.043 0 0 0 0 0 0 0 0 0 0 0.132 0 0 0 0 0 0.15 0 0 0 0 0.115 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.115 0 0.109 0 C4 0.145 0.204 0.139 0.13 0.16 0.168 0.167 0.168 0.164 0.176 0.113 0.165 0.176 0.17 0.183 0.201 0.154 0.143 0.163 0.211 0.353 0.231 0.183 0.147 0.188 0.14 0.227 0.129 0.136 0.177 0.149 0.161 0.125 0.112 0.137 0.121 0.105 0.116 0.131 0.119 0.142 0.118 0 0.123 0.196 0 0.143 0.109 0.099 0.133 0 0.162 0.209 0.274 0.304 0.122 0.11 0.12 0.241 0.135 0.107 0.129 0.12 0.149 0.199 0.127 0.159 0.161 0.139 0.177 0.205 0.12 0.126 0 0.184 0.132 0.17 0.179 0.247 0.355 0.178 0.096 0.091 0.153 0.089 0.188 0.247 0.149 0.113 0.203 C14:1 0 0.074 0 0 0 0 0 0 0.125 0 0 0 0.054 0 0.082 0.057 0 0 0 0.067 0.058 0.088 0 0.07 0 0 0 0.114 0 0 0 0 0 0.068 0 0 0 0.064 0 0 0.061 0 0 0 0 0.072 0 0 0 0.096 0.064 0.081 0 0.08 0.111 0.08 0.174 0 0.097 0 0.116 0 0.101 0.085 0.07 0.177 0.086 0.102 0.091 0.085 0 0.062 0.093 0.116 0 0.097 0 0.119 0 0.073 0 0 0.087 0 0 0 0 0 0.14 0 C14:1-OH 0.022 0.035 0.021 0 0.02 0.018 0.027 0.02 0.029 0.022 0 0.019 0.027 0.018 0.026 0.029 0.021 0 0.028 0.037 0.018 0.033 0.018 0.022 0.024 0 0.018 0.02 0 0.022 0.019 0.024 0.021 0.018 0.019 0.018 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C14:2 0.045 0.047 0 0 0.032 0 0.031 0.039 0.042 0 0 0 0 0.032 0.032 0.039 0 0 0 0.037 0 0.058 0 0 0 0 0 0.034 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.071 0 0.101 0 0.057 0 0.062 0 0 0 0 0.105 0 0.071 0 0 0 0 0.061 0.067 0 0 0 0.083 0 0 0 0 0 0 0 0 0 0 0.081 0 C16 0.137 0.214 0.181 0 0.135 0.157 0.235 0.145 0.212 0.143 0.141 0.194 0.235 0.166 0.169 0.156 0 0.152 0 0.292 0.178 0.258 0.126 0.159 0.251 0.152 0.192 0.154 0.157 0 0.159 0.206 0.15 0.153 0.146 0 0.146 0.232 0 0.145 0.199 0 0 0 0.127 0.18 0 0.131 0 0.196 0.127 0.161 0.132 0.141 0.166 0.145 0.246 0.155 0.182 0 0.151 0.129 0.119 0.178 0.126 0.175 0.163 0.164 0.142 0.151 0.144 0.144 0.175 0.122 0 0.161 0.183 0.166 0.119 0.179 0.12 0.115 0.151 0 0.128 0 0.128 0.195 0.197 0.119 C18 0.059 0.108 0.085 0 0.065 0.074 0.083 0.092 0.086 0.097 0 0.104 0.077 0.064 0.072 0.104 0.069 0 0.089 0.115 0.069 0.11 0.075 0.07 0.14 0.059 0.069 0.06 0.061 0 0.057 0.058 0.083 0.089 0.072 0.065 0 0.092 0 0.066 0.078 0 0 0.055 0.063 0.088 0.059 0.058 0.062 0.084 0.059 0.065 0.06 0.081 0.064 0.064 0.09 0.05 0.086 0.052 0.063 0.058 0 0.052 0.047 0.063 0.058 0.066 0.091 0.061 0.081 0.076 0.07 0 0.047 0.073 0.095 0.053 0.059 0.069 0.046 0 0.049 0.048 0.053 0.048 0.059 0.066 0.07 0.052 C18:1 0.104 0.114 0.14 0.098 0.085 0.104 0.092 0.123 0.163 0.113 0.078 0.207 0.118 0.095 0.123 0.106 0.099 0.122 0.115 0.206 0.123 0.128 0.11 0.128 0.163 0.114 0.099 0.101 0.099 0.075 0.094 0.073 0.126 0.146 0.141 0.115 0.112 0.165 0.072 0.09 0.14 0.076 0 0 0.165 0.207 0 0.159 0 0.248 0.161 0.186 0.134 0.148 0.152 0.136 0.274 0 0.254 0.182 0.195 0.151 0 0.166 0 0.195 0.148 0.172 0.159 0.142 0.153 0.196 0.206 0.15 0 0.163 0.231 0.197 0 0.177 0.17 0 0.189 0 0 0 0 0.162 0.278 0 C18:2 0.043 0.087 0.085 0.041 0.044 0.051 0.051 0.078 0.07 0.06 0.066 0.146 0.078 0.042 0.057 0.083 0.071 0.057 0.047 0.093 0.07 0.072 0.052 0.047 0.115 0.094 0.067 0.043 0.074 0.052 0.058 0.051 0.05 0.088 0.057 0.086 0.048 0.099 0.042 0.068 0.068 0.033 0 0.065 0.094 0.098 0.086 0.093 0.064 0.065 0.064 0.073 0.059 0 0.076 0 0.116 0.06 0.069 0.084 0.068 0.06 0 0.058 0 0.077 0.057 0.087 0.066 0.062 0.057 0.073 0.105 0.06 0.073 0.072 0.11 0.106 0.079 0.079 0.102 0 0.068 0 0.065 0 0 0 0.118 0.062 Ala 557 432 832 587 526 644 987 978 697 586 738 894 570 770 602 668 684 735 415 975 1061 1377 495 586 693 452 454 482 581 500 579 1728 553 665 513 657 551 559 638 594 501 534 545 784 1571 762 541 1089 488 191 425 295 741 1099 598 499 426 1571 590 444 409 410 426 484 370 460 716 449 414 667 391 452 642 432 524 382 488 438 610 313 820 760 316 664 417 597 572 1865 553 654 Arg 141 143 401 211 192 251 596 351 381 220 407 127 140 298 273 206 63 47 159 24.9 190 NA 99.1 137 103 98.5 131 262 140 142 59.3 NA 89.3 269 170 169 213 172 216 235 133 163 60.3 57.8 598 438 165 528 204 89.7 231 144 104 701 324 256 234 NA 86.6 233 172 158 159 142 166 199 188 118 217 253 153 90.8 387 158 220 109 171 109 113 99.5 147 378 100 138 167 96.6 166 NA 131 146 Asn 25.6 19.2 78.7 43.6 27.9 47.1 77.5 90.2 69.5 41.4 48.9 65.3 23 19.2 35.7 48.3 51.2 51 19.7 41.2 70.9 186 46.6 33.5 74.4 51.5 29.8 27.3 23.9 53.7 14.4 77.9 9.12 38.7 9.51 46.3 11.8 55.7 10.3 21.4 43.2 14.4 16.3 47 121 59.7 24.8 46 29.5 43.4 42.2 46.2 30.2 108 39.8 25.5 24.6 147 35.6 27.1 51.8 54.6 54.2 52.3 48.8 37.7 58.5 49.4 53.4 42.2 64.9 40.4 37.6 20 72.9 49.9 64.9 50.1 60 43.4 51 31.3 42.1 31.6 23.6 48.1 31.7 182 36.7 21.6 Asp 91.9 44.9 298 45.6 90.7 142 349 238 246 150 103 193 55.9 244 68.1 41.6 160 256 60.8 199 161 603 41.9 39.6 96.4 61.6 48.1 78.6 93.6 88.7 75.3 457 124 113 98.9 32.5 86.5 60.7 71 81.2 34.9 153 46.1 165 461 299 70.6 303 78.6 33 88.8 52.8 16.6 306 58.3 50.6 108 513 23.7 122 38.5 67.9 50.1 35.5 44.4 33.4 63.2 37.1 42 34.5 81.4 31.4 119 69.3 19.3 28.6 81.3 21.4 24.7 47.9 112 170 63.2 81.4 40.2 23.8 119 485 99.8 62.4 Cit 20.5 32.6 19.1 29.8 19.7 36.2 23.3 58.9 68.8 32.6 36.8 37.9 23.8 22.5 44.5 29.5 39.5 55.4 26 69.3 25.6 39.9 42.3 36.8 20.4 34.1 29 25.7 76.4 24.1 50.9 56.9 29.4 42.1 23.1 38.9 30.9 19.2 22 26.2 24 35 5.29 25.5 21.3 14 24.8 17.1 20.7 11.2 20.9 19.9 34.2 32.9 46.6 20.2 32.3 12.2 17.2 11.4 29.9 20 29.9 38.1 37.4 26.3 32.8 31.8 39.4 46.8 27.1 21.5 38.2 27.7 36.8 27.8 30.4 29.1 41.5 31 61 12.8 18.4 26.7 30.8 21.8 32.2 21.4 28.1 31.4 Gln 72.5 113 82.4 271 195 307 394 218 192 233 266 384 0 160 203 88.6 48.8 199 0 98.3 212 271 581 499 585 462 386 259 0 483 8.46 154 2.15 33.9 0 359 45.5 334 2.21 4.76 747 33.8 122 87.4 63.1 106 120 262 0 554 114 429 0 364 169 30.6 218 312 0 55.3 462 303 515 734 551 479 339 590 678 561 645 507 102 133 763 465 464 519 702 505 259 38.9 386 368 19.9 34 0 278 69 0 Glu 572 366 1069 423 458 401 858 780 818 484 523 631 489 826 569 633 684 613 564 604 722 1876 161 203 454 219 246 384 872 197 686 1398 433 616 640 297 518 289 574 592 115 532 311 568 1480 684 460 649 442 308 690 192 690 831 424 476 393 1459 612 363 177 391 208 104 137 259 411 177 229 331 184 211 629 491 43.1 176 355 177 81.5 137 449 641 393 305 629 608 598 1541 689 683 Gly 455 343 686 601 469 498 678 804 849 517 481 588 403 505 408 544 479 630 333 647 622 932 301 316 513 403 324 384 444 370 436 828 418 440 386 360 402 435 366 383 253 542 312 580 826 667 324 697 327 253 433 305 470 754 369 307 425 818 447 405 395 450 475 350 320 396 353 394 450 416 502 334 498 322 305 392 499 309 288 201 599 444 421 339 253 298 411 1096 462 310 His 104 95.7 189 129 82.3 153 245 220 200 133 128 182 84.2 157 121 120 128 146 82.3 130 148 414 108 116 138 104 83.3 121 131 94.1 105 340 111 96.2 125 104 106 102 109 106 99.4 98.1 51.2 116 321 154 96.8 249 55.2 63.3 112 64.9 100 289 103 93.5 112 377 63.4 87.9 110 144 98.1 126 98.5 116 138 113 99.9 133 93.4 95.6 149 92.2 108 107 103 119 94.7 73.4 107 146 88.6 89.8 88.3 80.1 114 409 121 110 Ile 114 89.2 201 318 96 191 327 349 165 135 158 236 113 192 166 131 151 156 121 210 290 599 94.6 210 105 108 106 125 125 74.6 68.3 586 122 145 114 127 71.5 127 119 115 95 89.1 45.1 144 448 233 117 339 146 69.4 106 86.1 93.9 380 170 107 132 482 72.1 109 105 111 111 114 92.5 133 114 91.3 127 154 91.2 107 145 90.1 90.7 116 114 91 102 115 112 183 89.4 137 125 128 174 677 117 216 Leu 199 156 579 533 185 389 1136 870 441 266 328 485 190 409 302 261 295 305 229 410 549 NA 163 332 243 195 183 224 219 145 121 NA 237 251 234 190 132 252 204 195 154 164 75.6 321 NA 960 207 NA 259 123 235 168 175 NA 349 227 296 NA 119 261 241 265 216 245 206 282 280 226 242 316 233 200 460 171 186 250 256 183 198 242 222 457 186 276 208 219 314 NA 290 407 Lys 355 313 622 423 328 560 1103 1087 474 500 615 744 353 593 469 393 458 463 368 641 695 1441 259 462 357 337 277 449 406 307 319 1731 411 471 429 337 346 373 316 349 347 362 262 463 957 741 296 1008 316 195 326 289 409 973 401 304 494 1499 411 397 287 341 266 315 347 411 397 357 361 335 309 295 485 313 269 242 389 278 261 242 411 448 269 316 279 383 443 2393 318 343 Met 14.7 9.18 39.3 22.3 2.59 15.6 100 30.2 7.56 3.39 7.23 31.7 5.07 5.93 5.87 18.4 11.1 22.7 3.71 4.04 18.5 242 26.9 28.4 32 24 11.2 28.7 17 23.7 19.8 0 3.66 0 2.41 16.6 0 18.4 12.2 15 26.9 0 0.609 8.29 3.56 0.267 7.14 88.6 0 7.78 5.02 16.1 35.3 81.5 2.64 2.06 4.45 101 5.27 1.62 26 36 23.1 39.6 23 32 35.1 32.4 28.2 38.3 26.3 15.1 23.6 17.7 25.9 18.9 20.2 23.8 29.9 25.1 0.668 1.85 13.9 3.17 0.214 15.2 0.191 127 2.21 3.31 Orn 140 139 238 112 164 290 220 645 228 248 156 498 135 263 174 196 302 315 122 324 420 219 139 191 211 152 119 114 234 143 195 383 238 199 276 147 122 130 139 131 140 198 109 358 445 254 118 294 143 64.7 101 129 244 332 146 64.5 234 173 161 147 94.8 129 94.9 117 110 128 189 153 148 142 147 128 124 73.8 134 105 227 116 88.7 117 212 192 104 127 148 206 255 435 260 201 Phe 112 92.8 236 109 116 182 NA 283 252 151 140 179 142 214 126 172 153 149 95.2 187 189 NA 90.6 133 162 108 95 110 110 120 337 NA 138 113 118 95.8 98.3 123 123 129 83.1 129 79.7 176 NA 324 128 337 151 91.3 160 111 129 334 136 127 140 477 92 200 114 142 125 134 112 117 135 122 128 137 139 82.7 137 78.4 111 85.5 150 103 118 132 150 185 103 153 88 108 186 445 178 158 Pro 261 210 270 290 186 237 383 425 276 238 232 305 208 263 269 313 273 269 227 346 448 573 270 277 239 182 202 248 221 144 222 NA 224 365 354 230 205 216 261 248 211 222 156 294 584 390 167 474 222 108 156 159 200 503 274 253 172 666 180 108 147 158 153 141 126 165 183 133 218 241 143 144 225 177 286 208 270 157 222 212 275 214 114 267 174 179 207 677 191 242 Ser 232 192 393 273 226 346 523 519 394 272 298 438 237 344 259 263 277 289 227 417 354 716 177 207 296 156 166 280 214 210 260 689 275 272 247 171 203 228 218 232 198 242 157 329 775 488 251 538 232 156 243 174 237 633 279 214 284 811 166 258 253 274 255 201 184 179 222 213 277 215 248 194 353 221 169 187 242 155 120 159 239 311 229 208 168 193 237 1060 304 247 Thr 169 123 275 229 138 176 361 308 177 194 174 290 154 175 158 187 170 224 133 264 226 510 190 152 151 139 139 155 156 120 138 442 183 199 161 132 138 140 149 156 154 151 112 377 633 302 236 427 165 111 259 130 163 484 168 155 153 593 374 97.8 248 153 234 195 173 135 205 154 203 175 208 156 226 176 210 150 217 232 177 100 197 194 214 194 135 177 147 799 168 126 Trp 89.5 80.9 69.6 62.6 42.8 95.7 140 129 96 86.5 70.1 97.4 68.4 108 76.9 75 69.5 69.3 58.6 81.6 51.7 185 54.7 118 71.2 72.3 67.6 65 76.8 57.9 69.7 189 57.2 71.5 70.1 85.3 74.2 87.2 91.3 39.9 82.6 58.9 12.7 76.1 153 64.5 79.7 117 71.2 12.3 56.9 28.4 102 135 80.7 81.3 61.5 175 27.4 52.9 81.4 98 67.8 84.9 83.5 100 97.9 94 89.8 107 71.6 81.2 78.6 59.8 88.9 86.8 37.6 63.6 95.5 69.6 58.2 99.8 39.6 88.8 77 75.5 130 213 62.5 98.6 Tyr 103 76.4 158 67.1 74.8 130 292 271 113 119 113 148 101 171 79.6 123 104 96.7 57.2 146 160 NA 62.6 139 91.9 70.7 70.9 98.4 75 71.4 93.3 539 93.7 83.5 110 98.8 89.8 95.8 98.5 87.6 71.2 82.6 55 114 337 176 71.5 277 131 36.1 75.7 65.6 94.7 307 70.2 91.8 75.9 427 60.5 84.7 63.7 58.1 59 76.1 56.9 72.1 82.3 90.7 77.7 124 65.4 69.7 125 65.1 81.5 57.3 98.4 80.2 77.7 73.9 63.4 135 60.1 95.6 91.7 77.9 127 598 96 85.3 Val 377 288 377 502 286 394 558 628 372 342 313 483 302 433 405 368 405 395 349 461 563 923 334 486 375 312 306 296 358 249 254 990 343 328 322 338 242 323 341 342 316 262 144 372 704 389 306 551 302 188 239 218 262 601 445 309 333 806 214 269 277 287 250 248 274 316 286 278 327 376 266 282 361 244 265 282 283 265 248 303 299 376 201 344 324 311 330 1196 354 400 Ac-Orn 1.03 0.566 0.732 0.486 1.97 1.13 1.44 5.86 2.73 1.98 1.33 1.67 0.719 1.7 0.817 1.51 0.888 1.57 0.743 1.54 3.1 2.13 1.15 0.441 0.831 0.943 1.58 1.11 3.27 1.1 0.697 5.71 1.53 0.972 1.04 1.4 0.957 1.36 2.57 1.23 1.06 1.01 0.624 0.329 1.32 1.07 1.43 1.08 0.795 1.32 0.696 0.737 3.74 1.3 0.82 1.46 0.744 1.16 4.81 1.99 0.75 1.4 0.464 0.277 0.655 1.11 0.506 0.551 1.25 1.89 0.396 0.308 1.84 0.916 1.09 0.572 0.547 0.517 1.37 1.13 2.52 0.822 0 1.31 1.51 0.647 1.85 0.676 2.31 3.17 ADMA 0.493 0.452 1.06 0.615 0.645 0.519 0.689 0.756 0.89 0.631 0.445 0.701 0.464 0.381 0.495 0.563 0.598 1.14 0.751 1.14 0.652 0.609 0.545 0.341 0.854 0.634 0.561 0.413 0.447 0.354 0.751 0.837 0.451 0.652 0.433 0.567 0.487 0.719 0.499 0.38 0.509 0.431 0.637 0.784 0.885 0.777 0.459 0.979 0.657 0.861 0.74 0.79 0.899 0.503 0.495 0.43 0.595 0.467 1.03 0.505 0.55 0.564 0.513 0.525 0.55 0.445 0.623 0.514 0.638 0.638 0.562 0.425 0.499 0.536 0.638 0.515 0.603 0.437 0.532 0.418 1.1 0.525 0.618 0.641 0.484 0.854 0.675 0.947 0.938 0.676 alpha-AAA 1.14 0.711 0.976 0.653 0.751 1.03 1.5 1.78 0.713 0.885 1.01 1.93 2.23 1.3 2.42 1.25 0.576 1.11 1.04 2.2 2.69 0.448 1.07 3.71 1.07 0 1.73 0.613 1.72 0.756 0.783 1.85 1.36 0.942 1.25 1.39 0.723 1.32 0.649 1.55 1.35 0.55 0 0.836 1.43 0 0.99 0.649 0.615 0.439 0.768 0.755 0.897 1.39 1.48 0.609 0.612 0.655 0.879 0 0.417 0 0 0.438 0.576 0.523 0.88 0.682 0.731 0.864 0.653 0.509 0.649 0.53 0.61 0.507 0.963 0.845 0.639 1.11 0.749 0.797 0 1.37 1.15 1.53 2.07 1.47 0.917 1.43 Carnosine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Creatinine 42.8 49 50.5 31.7 33.9 51.5 48.1 85.8 105 53.8 53.3 60.5 62.8 69.3 74.5 57.2 58.4 93.9 38.8 54.8 64.4 47 63.7 48.3 55.6 54 60.5 57 94.5 60.4 50.8 93.8 62.9 68.4 57.6 71.3 71.3 63.8 63.5 78.3 63.4 65.5 34.2 45.8 49.4 34.7 54.5 33 56.9 21.2 60 40.4 46.7 82.5 70.1 56.8 65.6 53.4 38.5 54 50.2 55.4 56 64.6 49.6 82.1 84.5 74.2 71.8 80.3 55 51.6 51.2 46.2 51.5 65.7 61.6 96.2 78.6 58.5 398 43.6 35.5 38.1 58.4 27.3 80.6 52.4 38.8 83.6 Histamine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Kynurenine 2.42 1.73 3.84 1.9 2.83 1.41 4.03 3.94 3.82 4.17 2.36 2.2 4 3.25 1.94 2.14 3.75 2.86 1.37 4.05 1.31 1.1 2.32 2.72 2.57 1.36 2.34 1.6 2.76 1.58 3.32 2.24 1.6 1.31 0.716 1.64 1.94 2.23 2.16 1.98 1.74 2.33 2.84 1.86 3.05 2.71 2.76 10.7 3.81 3.81 7.16 6.11 1.33 3.38 2.37 1.74 2.84 1.95 9.46 2.78 1.94 2.27 1.99 1.84 2.09 2.21 2.34 2.13 2.47 2.47 2.13 1.81 1.29 1.6 1.9 1.54 1.06 1.72 3.68 2.09 6.04 1.56 3.7 3.93 3.03 2.34 4.87 3.44 7.66 3.23 Met-SO 19.3 17.4 43.6 21 28.5 38.6 58.5 68.9 40.3 40.1 39.1 21.4 27 46.5 24.6 26.1 21.1 27.7 17 75 55 71.7 0.544 22 2.5 6.54 16.5 25.1 22.6 1.11 11.4 224 30 30.9 36.7 21.2 26.2 16.4 20.5 25.7 0 30.2 17.9 48.1 139 70.6 25.3 51.4 44.3 4.65 23 6.73 5.16 38.1 25.4 30.1 20.2 100 22.3 25.5 1.7 2.33 4.73 3.86 4 1.61 1.24 1.35 0.884 1.32 0 12.7 26.5 13.5 0.988 8.82 25.2 12.7 1.19 0.712 36.4 34.7 14.1 36 22.5 14.4 35.5 180 29.2 39.3 Putrescine 0.074 0.086 0.237 0 0.231 0.095 0 0.172 0.392 0.036 0.191 0.194 0.091 0 0.078 0.087 0.073 0.224 0.082 0.213 0.166 0.049 0.066 0.065 0.215 0.097 0.133 0.048 0.234 0.103 0.075 0.062 0 0.067 0 0.111 0.212 0.254 0.102 0.224 0.117 0.124 0.269 0.213 0.137 0.305 0.23 0 0.16 0.318 0.394 0.415 0.63 0 0 0.333 0 0.162 0.291 0.156 0 0 0 0 0.137 0.178 0.156 0 0 0 0.144 0 0.24 0 0.166 0.152 0.368 0.178 0.132 0 0.394 0 0.232 0.134 0 0.325 0.184 0 0.179 0.242 SDMA 0.404 0.14 1.13 0.55 0.166 0.299 0.381 0.423 0.807 0.384 0.617 0.488 0.499 0.347 0.563 0.175 0.439 0.446 0.338 0.663 0.205 0.544 0.682 0.157 0.434 0.404 0.575 0.369 0.544 0.272 0.691 0.232 0.64 0.459 0.256 0.433 1.01 0.917 0.309 0.72 0.206 0.376 0.492 0.419 0.415 0.426 0.408 0.502 0.377 0.61 0.588 0.633 0.66 0.507 0.383 0.387 0.446 0.454 0.9 0.864 0.367 0.56 0.469 0.509 0.401 0.594 0.647 0.399 0.415 0.511 0.363 0.426 0.377 0.43 0.438 0.334 0.341 0.52 0.609 0.404 3.15 0.491 0.447 0.502 0.412 0.483 0.453 0.588 0.628 0.536 Serotonin 0.39 0.328 0.09 0.077 0.355 0.299 0.245 0.461 0.54 0.281 0.416 0.254 0.181 0.275 0.475 0.38 0.51 0.256 0.489 0.126 0.071 0.133 0.645 0.343 0.364 0.508 0.374 0.556 0.206 0.931 0.06 0.047 0.212 0.369 0.039 0.476 0.247 0.493 0.514 0.626 1.59 0.362 0.279 0.221 0.237 0.128 0.278 0.095 0.099 0.368 0.193 0.83 0.539 0.351 0.479 0.898 0.341 0.291 0.152 0.337 0.593 0.464 0.799 0.944 0.482 0.667 0.688 0.417 0.533 0.053 0.468 0.467 0.599 0.5 0.618 0.685 0.433 0.305 0.824 0.588 0.299 0.256 0.242 0.24 0.414 0.374 0.139 0.219 0.237 0.454 Spermidine 0.114 0.138 0.393 0.123 0.143 0.467 0.114 0.39 0.4 0.152 0.102 0.756 0.106 0.153 0.124 0.317 0.432 1.51 0.124 1.16 0.817 0.144 0.135 0.217 0.574 0.437 0.318 0.139 0.409 0.322 0.112 0.123 0.276 0.193 0.222 0.171 0.288 0.264 0.16 0.239 0.169 0.343 0.152 0.335 0.503 0.44 0.203 0.309 0.253 0.332 0.239 0.389 0.287 0.259 0.173 0.205 0.223 0.205 0.274 0.29 0.218 0.453 0.202 0.3 0.197 0.332 0.277 0.212 0.2 0.223 0.283 0.175 0.317 0.187 0.212 0.221 0.604 0.316 0.257 0.237 0.461 0.311 0.284 0.145 0.216 0.205 0.371 0.284 0.389 0.261 t4-OH-Pro 17.9 11.3 15.1 9.43 17.7 8.74 11 26.8 13.2 13.4 26.3 21.6 11.4 10.7 47.7 14.6 22.3 30.4 28.6 25 56.4 10.5 27.3 31.1 8.11 5.35 8.37 8.94 14.5 7 10.1 28.3 8.75 71.2 57.9 23.5 8.13 14.5 10.6 10.1 13.7 35.1 10.1 12.8 16.7 12.9 8.84 24.2 13.4 14 8.58 9.47 22.4 42.4 56.2 14.1 9.93 16.3 30.8 6.25 8.87 6.42 9.28 5.16 12.8 12.2 10.9 17.3 8.33 7.77 29.6 7.07 41.4 8.38 13.8 46.2 65.4 12.3 18.6 13 23.3 4.09 8.86 9.84 11 13.5 13.7 23.3 10.1 47.5 Taurine 124 88.8 104 70.9 119 198 82 233 244 178 103 225 89.1 84.5 76.1 181 303 426 74.5 NA 256 109 142 133 210 148 157 65.3 151 270 72.4 130 193 163 72 136 209 267 207 187 235 241 67.8 359 250 294 147 198 172 84.7 146 256 140 152 92.3 72.1 66.1 149 119 116 100 138 99.1 83.2 104 59.4 121 87.3 85.9 51 199 157 162 77.8 83 212 339 148 158 198 549 158 146 134 108 38.5 233 177 256 182 lysoPC a C16:0 116 120 119 110 97.5 141 85.5 95.5 218 127 119 140 112 152 110 153 125 98.4 97 141 77.6 88.2 74.5 87.3 200 108 96.5 106 178 84.1 131 191 138 153 97.5 113 168 128 173 103 87.1 124 82 101 212 208 121 133 186 51.6 108 72.1 123 114 124 163 134 127 101 86.5 145 149 142 191 149 145 138 147 161 141 73.3 110 158 93.5 65.7 87.3 113 80.5 79.4 62.5 196 95.1 66.7 97.9 140 94.9 155 245 165 146 lysoPC a C16:1 2.49 3.27 1.58 1.35 1.78 1.94 1.67 2.61 5.88 2.63 3.49 2.49 2.17 2.04 1.73 3.48 2.64 2.24 1.89 2.59 1.64 2.09 1.55 2.14 3.46 1.81 1.82 1.96 4 2.44 5.5 3.02 3.27 4.39 2.85 2.82 4.19 2.76 3.45 1.58 1.83 2.99 1.5 1.82 5.58 3.45 2.52 2.15 2.97 0.768 1.91 1.05 4.73 2.24 2.01 3.86 3.23 3.05 3.18 1.58 2.77 3.26 3.93 5.88 3.12 3.18 3.07 2.96 2.85 3.28 1.43 2.97 2.89 1.74 1.5 2.2 2.9 1.86 1.72 1.47 6.16 2.14 1.2 1.82 2.54 2.62 3.28 4.73 1.51 3 lysoPC a C17:0 2.37 1.61 2.01 1.82 1.5 2.51 1.33 1.38 5.14 2.43 2.06 2.21 1.67 1.85 2.01 2.66 2.47 1.72 2.91 2.21 1.45 1.16 1.59 1.78 3.48 1.22 2.14 2.29 3.31 1.57 1.64 2.6 3.27 2.75 1.02 1.29 1.5 1.63 1.85 1.19 1.23 1.6 1.42 1.85 3.94 3.02 2.96 2.79 3.15 0.771 1.72 0.94 2.14 2.37 2.26 2.89 2.38 1.83 1.06 1.35 2.72 3.71 2.74 2.62 3.88 2.6 2.47 3.21 2.63 2.06 1.9 1.81 4.39 1.95 1.12 1.43 1.79 1.46 1.07 1.06 3.51 1.9 0.776 1.49 2.04 1.48 2 3.68 4.27 1.92 lysoPC a C18:0 32.8 42.1 34.2 23.5 33.2 46.6 29.8 30.2 82.8 39.2 36.7 46.1 32.1 39.2 31.9 46.6 39.2 29 27.7 32.2 20.8 21 25.8 21 77.3 29 37.6 28.4 57.4 27 38.8 65.9 47.8 52.6 27.8 37.8 48.4 33.3 54.2 29.1 26.7 35.7 19.6 33.6 53.6 69.6 39 51.3 63.8 14.8 34.7 20.7 24.3 46.3 40.9 45.7 43.1 53.7 20.5 23.9 53.1 51.1 40.8 55.1 52.2 39.5 45.1 47.5 49.8 45.6 24.7 36.5 67.3 27.1 22.8 26.5 39.8 28.5 25.5 21.1 70.8 31.4 18.8 29 46.4 27.8 46.1 117 66.6 40.6 lysoPC a C18:1 16.6 15.7 15.5 11.1 12.9 16.8 8.81 13.5 29.4 18.7 14.9 18.6 12.3 15.9 12.4 22.4 18.5 13.4 19.6 18.4 14.1 11.2 12.9 12.2 24.9 13.6 10.1 13.1 23.5 10.3 25.6 16 19.5 27.9 17 18.3 20.1 19.9 20.4 11.7 12.9 18.1 10.2 14.9 20.6 18.9 15.7 19.4 23.6 6.8 10 8.15 34.7 19.3 14.3 20.7 18.7 21.2 19.5 9.25 23.9 26 13.6 31.9 18.3 25.4 18.2 19.8 22.7 17.3 15.8 15.6 26.2 11.4 9.53 18 23.3 13.6 10.7 10.4 25.2 11.6 8.5 11 14.8 15.6 15.4 28.3 14.2 19.3 lysoPC a C18:2 17.8 23.3 14.8 12.5 20.6 33.4 11.1 20 25 40.4 26.6 28.7 15.5 26.5 21.9 22.5 42.6 16 20.3 21.2 31.9 14.2 18.8 16 25.4 20 9.28 16.1 23.3 9.91 20.6 22.4 22.2 35 18.3 35.3 12.9 27.4 34.3 17.5 24.2 16.9 10.4 21.8 21.2 13.1 39.9 20.5 40.6 7.24 10.6 8.17 54 32.8 25.7 30 20 39 17.5 9.94 29.1 29.8 14.4 28 19.2 24.6 23.8 29.3 35.9 21.7 24.1 16.5 34.1 13.6 18.1 37.3 30.2 22.4 27.5 16.1 23.1 8.81 10.1 13.8 36.4 25.2 17.3 16.6 11.9 29.6 lysoPC a C20:3 1.05 1.66 0.921 0.594 1.48 1.14 1.11 1.65 2.3 2.21 2.04 2.36 1.6 2.01 1.28 2.29 2.43 1.2 1.27 1.44 1.04 0.795 0.965 1.3 1.78 2.29 0.94 1.04 2.52 0.978 3.43 2.21 1.79 2.62 2.62 2.01 2.27 1.69 3.22 1.5 1.17 1.69 0.81 1.32 2.58 1.66 0.928 1.08 1.77 0.613 1.23 0.641 2.46 2.09 1.35 1.75 2.91 3.7 1.02 0.537 1.36 2.08 1.23 3.73 1.9 1.86 1.86 1.47 1.56 1.73 1.04 1.6 1.46 0.894 0.849 2.28 2.37 1.63 1.59 1.62 1.17 1.47 0.78 1.04 1.57 1.54 2.16 2.33 1.06 2.91 lysoPC a C20:4 4.24 5.2 3.79 2.63 4.09 5.34 2.26 3.16 5.79 4.73 4.9 6.94 3.42 5.6 4.14 6.74 4.62 2.99 6.14 4.83 3.48 3.14 3.84 5.76 7.25 5.8 3.57 4.61 7.88 3.89 8.48 3.08 6.82 6.86 5.6 7.21 5.52 6.66 7.01 5.13 4.64 3.63 3.39 4.66 8.35 3.41 2.87 4.22 6.05 1.79 3.44 2.53 5.72 5.16 4.85 7.6 10.1 5.45 3.05 1.88 6.79 7.67 5.57 12 5.86 7.39 5.32 6.4 7.33 3.2 4.57 6.59 5.59 4.17 3 6.86 6.72 6.15 3.39 5.61 5.21 3.72 3.85 3.17 4.27 5.57 4.37 5.63 3.74 4.82 lysoPC a C24:0 0.43 0.656 0.72 0 0.665 0.812 0.587 0.772 0.693 0.945 0.744 0.662 0.481 0.869 0.512 0.571 0.812 0.629 0.662 0.817 0.864 0.401 0 0.327 0.272 0.645 0.61 0.429 0.351 0 0.311 0.414 0.559 0.442 0.459 0.641 0.684 0.645 0.446 0.349 0 0.513 0 0.479 0.569 0.481 0.377 0.374 0.606 0 0.373 0 0 0.36 0.61 0.4 0.64 0.32 0 0.459 0 0 0.364 0.336 0.503 0 0 0 0 0 0 0 0.371 0 0 0 0.587 0.301 0 0 0.642 0.854 0.453 0.33 0.568 0.433 0.616 0.513 0.823 0.473 lysoPC a C26:0 0.632 0.908 1.18 0 1.69 1.33 1.04 1.44 1.56 2.04 1.63 1.34 0.886 1.89 1.1 1.02 1.78 0.88 1 1.55 1.49 0.566 0 0.526 0 1.32 0.901 0.508 0 0 0 0.892 0.843 0.835 1.11 1.16 1.57 1.05 0.567 0.564 0 1.03 0.239 0.357 0.726 0.451 0.216 0.232 0.652 0.226 0.304 0.157 0.189 0.255 0.585 0.348 0.776 0.261 0.244 0.39 0.133 0.182 0.218 0.235 0.346 0.132 0.085 0.091 0.074 0.096 0.07 0.17 0.231 0.135 0.051 0.221 0.746 0.199 0.065 0.055 0.451 0.563 0.372 0.272 0.383 0.363 0.591 0.341 0.647 0.626 lysoPC a C28:0 0.639 0.899 0.862 0 1.31 1.1 0.825 1.21 1.64 1.58 1.4 1.06 0.649 1.5 0.9 0.841 1.44 0.746 0.841 1.08 1.25 0 0 0.631 0 0.958 0.9 0 0 0 0 0.872 0.786 0.826 1.1 1.07 1.42 0.84 0.771 0.57 0 0.785 0.213 0.402 0.584 0.54 0.281 0.249 0.598 0.205 0.255 0.154 0.16 0.342 0.597 0.294 0.702 0.325 0.189 0.37 0.178 0.195 0.238 0.27 0.363 0.174 0.108 0.116 0.132 0.112 0.112 0.235 0.301 0.16 0.102 0.262 0.729 0.265 0 0 0.435 0.593 0.3 0.258 0.434 0.318 0.616 0.259 0.631 0.633 lysoPC a C28:1 0.198 0.186 0.243 0 0.339 0.295 0.169 0.24 0.343 0.34 0.337 0.245 0.166 0.372 0.244 0.21 0.331 0.184 0.244 0.316 0.336 0.186 0 0.218 0.109 0.249 0.231 0.179 0.121 0.112 0.133 0.187 0.196 0.238 0.229 0.244 0.427 0.223 0.176 0.16 0 0.247 0 0.526 0.968 0.638 0.492 0.36 0.826 0.294 0.37 0 0.486 0.468 0.824 0.519 0.755 0.502 0.358 0.696 0.406 0.366 0.53 0.476 0.593 0.294 0 0 0 0 0 0.446 0.637 0.375 0 0.386 0.937 0.489 0 0 0.765 0.829 0.454 0.349 0.621 0.43 0.785 0.339 0.82 0.68 PC aa C24:0 0.195 0.303 0.374 0 0.397 0.453 0.311 0.492 0.497 0.54 0.507 0.544 0.243 0.517 0.346 0.417 0.483 0.285 0.371 0.65 0.402 0.468 0 0.227 0.1 0.42 0.352 0.195 0 0 0.126 0.235 0.262 0.253 0.299 0.399 0.328 0.257 0.146 0.138 0 0.197 0.148 0.228 0.403 0.224 0.145 0.137 0.34 0.121 0.127 0.093 0.073 0.168 0.369 0.209 0.451 0.13 0.134 0.286 0.075 0.104 0.186 0.168 0.232 0.088 0 0.053 0.05 0.044 0 0.14 0.134 0.113 0 0.124 0.421 0.158 0 0 0.31 0.456 0.283 0.14 0.282 0.217 0.388 0.112 0.469 0.267 PC aa C28:1 2.52 1.78 1.8 1.77 1.82 1.89 1.17 1.76 3.07 2.43 2.72 1.74 1.09 1.41 2.17 1.64 2.39 1.84 1.81 1.5 1.61 2.61 1.32 2.37 1.77 2.28 1.72 2.41 1.13 1.98 2.14 1.26 1.96 1.35 1.29 1.62 1.36 1.82 1.91 1.52 1.76 1.73 1.06 2.24 2.52 3.24 3.4 1.84 2.03 0.859 1.91 1.64 3.12 2.3 2.61 2.22 1.4 1.82 1.48 2.59 2.32 1.84 2.31 2.06 2.06 1.83 2.23 1.69 2.3 2.2 2.2 1.7 3.41 2.35 1.69 1.18 2.1 2.39 1.38 1.59 3.34 2.08 1.44 1.01 2.4 1.89 1.91 1.83 1.48 1.97 PC aa C30:0 2.62 1.74 4.05 2.17 3.15 2.66 2.03 2.34 2.7 3.01 3.91 1.47 1.47 2.3 2.17 2.38 2.89 2.17 1.39 3.55 1.72 3.04 1.72 2.53 1.65 4.01 3.03 2.04 2.34 2.14 3.38 3.09 1.72 1.84 1.8 2.19 2.49 1.75 3.05 1.73 1.87 3.07 1.84 5.38 5.01 4.34 3.36 3.7 3.95 2.12 3.18 2.41 8.99 2.84 2.76 2.25 2.19 3.28 2.89 3.99 2.15 2.69 1.98 3.44 3.32 1.77 2.3 1.34 2.4 2.93 3.02 1.84 4.35 1.97 2.27 1.47 3.45 2.32 3.12 2.78 3.14 4.73 1.92 2.58 4.71 3.12 3.96 5.54 1.95 3.26 PC aa C30:2 0.047 0.058 0.057 0.062 0.086 0.101 0.037 0.116 0.152 0.142 0.138 0.127 0.073 0.101 0.085 0.098 0.088 0.082 0.083 0.122 0.099 0.109 0.066 0.058 0.108 0.166 0.1 0 0.046 0.098 0.042 0.067 0.047 0.096 0.123 0.069 0.053 0.022 0.025 0.051 0.084 0.071 0 0.017 0 0.048 0 0 0.069 0.039 0 0 0 0.014 0.072 0.049 0 0 0 0.042 0 0 0 0 0 0 0 0.003 0 0 0 0.011 0 0 0 0 0.018 0 0 0 0 0.069 0.077 0 0.021 0 0.05 0 0 0.025 PC aa C32:0 9.99 8.67 15.7 10.2 11.9 9.41 8.99 9.7 9.9 12.5 11.7 7.34 6.38 10.9 9.18 10.1 12.2 8.51 8.51 16.8 8.52 15 7.48 9.14 10.4 14.5 12 10.3 10.8 9.35 16.6 8.62 7.74 8.9 7.77 9.43 10.2 10.5 12.6 7.58 9.18 8.29 8.16 13.4 16.3 20.5 9.68 18.3 16 14.4 9.54 13 30.7 11.1 11.4 10.7 12.6 11.4 14.1 17.3 10.8 9.94 6.74 13.4 11.4 10.2 8.98 7.52 11.6 9.95 11.6 9.14 17.3 10.1 11.1 7.72 12.8 10 10.4 10.5 14.3 13.8 10.4 11.2 14.6 12.3 14.1 16.9 11.4 11.2 PC aa C32:1 8.54 7.29 11.3 4.12 8.3 4.62 8.55 12.5 13.6 11.8 17.7 4.25 5.55 7.54 6.01 8.04 12.5 10.2 6.35 18.2 6.99 15.2 4.3 12.4 3.95 10.3 7.66 5.28 8.72 10.6 17.2 15 5.14 9.17 12.6 9.55 22 9.65 14.5 5.94 6.71 13.5 5.42 12.5 18.5 20.4 6.27 6.47 8.72 8.91 10.5 8.18 49.4 6.1 7.25 10.6 7.57 11.5 23.6 13 5.47 4.67 5.86 19.8 7.26 5.17 6.92 2.79 4.69 10.9 5.72 10.9 9.34 5.26 7.4 5.63 10.4 4.98 12.7 8.54 10.7 20.1 5.75 11.4 9.45 11.5 18.8 22.8 3.73 16.7 PC aa C32:2 2.69 1.94 2.09 0.816 1.92 2.11 1.89 2.88 2.66 3.63 4.34 1.77 1.32 1.62 2.39 1.57 3.32 1.82 1.1 3.04 1.95 2.37 1.83 2.59 1.22 2.87 1.59 1.09 1.66 2.09 1.28 2.81 0.914 1.62 1.13 2.54 1.66 2 2.48 1.7 2.45 1.46 0.937 3.44 3.71 2.25 5.49 1.44 2.07 0.96 2.03 1.31 7.37 2.01 3.16 2.52 1.19 3.18 2.19 2.41 1.36 2.58 2.48 2.54 2.94 1.24 2.24 0.975 1.22 4.04 1.77 2.06 3.02 1.11 3.3 1.6 2.16 1.66 3.5 1.87 2.79 1.74 0.489 2.13 3.12 2.03 2.09 1.56 0.588 2.66 PC aa C32:3 0.446 0.275 0.346 0.217 0.404 0.383 0.283 0.429 0.48 0.492 0.692 0.331 0.22 0.336 0.402 0.345 0.457 0.329 0.289 0.436 0.338 0.358 0.247 0.405 0.273 0.459 0.355 0.347 0.234 0.299 0.243 0.522 0.256 0.324 0.228 0.362 0.358 0.376 0.317 0.286 0.301 0.234 0.163 0.423 0.505 0.331 0.552 0.252 0.436 0.181 0.26 0.265 0.598 0.343 0.507 0.363 0.305 0.323 0.271 0.375 0.318 0.36 0.339 0.386 0.41 0.317 0.284 0.222 0.232 0.257 0.366 0.361 0.506 0.284 0.331 0.273 0.4 0.4 0.307 0.247 0.483 0.401 0.228 0.285 0.388 0.294 0.325 0.19 0.282 0.346 PC aa C34:1 167 114 181 104 114 114 103 157 168 191 145 114 86.5 120 124 134 181 130 180 222 127 185 121 159 135 158 109 112 121 138 156 135 94 151 134 145 149 157 144 123 143 118 92.7 146 177 194 118 145 127 146 116 151 246 138 144 150 126 161 197 160 139 130 93.6 207 139 153 130 92.4 137 152 125 172 156 104 136 111 164 122 137 134 145 163 107 132 119 153 144 183 95.8 169 PC aa C34:2 248 226 235 200 206 247 223 284 251 328 232 240 176 221 220 210 295 184 238 313 224 319 252 231 273 242 150 201 172 184 163 257 147 219 162 263 146 218 209 191 258 131 131 208 226 242 249 233 219 230 191 238 338 249 252 234 155 243 224 225 220 221 163 229 219 209 193 187 230 249 218 219 255 179 245 193 220 201 226 210 235 147 176 186 219 206 183 150 161 226 PC aa C34:3 11.2 9.31 8.86 6.57 13.1 8.57 10.7 19.1 13 17.8 21.3 9.45 6.8 9.3 10.2 8 18 9.94 8.8 13 12.7 19.4 8.53 10.3 8.16 18 7.55 8.03 9.56 9.37 7.88 29.9 4.67 11.3 7.11 13 11.1 11.1 12.4 8.43 11.1 7.67 5.95 12.4 14.6 12 23.4 7.83 13.3 8.46 9.69 8.52 36.8 9.84 13.1 13.6 7.11 14.2 12.3 15.1 8.23 10.6 7.17 14.5 10.2 7.73 8.01 6.11 6.65 11.5 6.64 11.6 16.5 7.74 16.6 8.74 11 9.09 14.4 7.86 17.9 13.7 7.14 16 12.9 9.91 13.1 5.45 4.94 15.1 PC aa C34:4 0.922 0.582 0.49 0.323 0.736 0.726 0.585 1.06 0.65 1.14 1.65 0.75 0.439 0.558 0.834 0.814 1.11 0.743 0.541 0.912 0.677 0.759 0.866 1.41 0.53 1.45 0.839 0.449 0.944 0.943 0.666 1.05 0.54 0.647 0.447 1.08 0.725 0.714 1.09 0.671 0.901 0.463 0.316 0.861 1.2 0.455 1.02 0.466 0.525 0.302 0.569 0.407 1.81 0.586 0.945 0.862 0.508 0.791 0.467 0.59 0.545 1.14 0.95 1.17 1.2 0.522 0.716 0.414 0.476 0.684 0.612 0.861 1.16 0.394 1.08 0.501 0.81 0.714 1.11 0.887 1.08 0.883 0.35 0.731 0.779 0.671 0.827 0.378 0.289 0.798 PC aa C36:0 5.39 3.73 6.65 3.32 10.5 8.26 3.84 6.17 12.5 9.26 8.43 5.81 4.33 9.99 7.32 4.42 9.61 4.76 5.4 10.3 7.82 4.45 3.22 5.31 2.92 5.73 6.4 4.31 3.21 4.87 1.67 6.26 4 8.36 4.08 6.14 7.42 5.82 4.42 3.57 2.35 4.01 2.96 5.11 6.97 16.4 7.11 6.65 16.7 4.63 3.78 5.33 6.25 3.84 9.99 7.4 4.73 3.77 7.43 14.1 2.85 4.25 4.17 4.57 6.27 3.53 3.42 2.89 3.57 1.64 2.71 3.6 8.89 3.67 2.71 3.94 11.1 4.69 3.06 1.81 9.13 4.78 5.06 3.87 7.62 3.2 6.79 1.36 6.96 7.97 PC aa C36:1 45.9 29.2 46.3 17.8 32.1 34.2 27.9 47.2 50.6 56.1 41.8 35.3 20.8 32 36.4 33.7 57 35.8 41.5 43.4 37.5 34.9 33.7 36.7 38.2 46.7 34.5 25.1 31.5 46.1 48.5 38.6 30.4 38.9 36.4 44.6 45.6 41.2 46.4 30.8 40.1 26.8 17.4 43.3 40 50.2 40.3 40.1 38.4 30.5 29 33.3 65.4 49.7 43.2 33.9 29.1 57.7 41.3 37.5 39.9 37.6 19.5 68.3 40.9 35.9 38.4 23.7 39.3 39.8 45.8 45.9 62.8 22.6 40.9 27.6 60.2 41.7 49.2 39.5 43.6 52.9 22 32.1 39.4 40 39.8 63.4 25.8 47.9 PC aa C36:2 183 148 152 94.7 131 180 138 210 180 252 167 177 96.3 124 167 134 230 122 139 161 156 163 193 148 222 169 113 126 130 137 126 180 110 158 114 214 104 149 161 128 202 84 66.4 147 117 148 196 176 143 156 128 161 220 213 184 155 94.5 209 123 136 179 170 98 157 172 140 147 130 161 198 170 165 234 112 206 133 185 158 187 160 179 95.1 101 130 163 139 118 98.2 103 165 PC aa C36:3 75 56.5 54 39.7 59 62.5 56.2 93.7 75.3 108 79.6 81.5 47.7 60.1 68.5 68.9 107 58.4 57.4 77.9 65.3 69.9 85.1 78.3 87.5 111 49 52.7 72.4 66.2 86.8 79.4 36.8 79.8 63.3 106 67.6 66.9 87.5 61.2 85.2 42.2 27.2 50.6 83.1 57.4 76.8 60.2 46.1 58.6 58.3 59.3 125 85.7 74.8 71 58.7 98.3 52.8 49.2 74.7 98 46.7 104 89.6 76.7 63.7 53.5 64.5 98.5 62.4 86.4 99.5 47.9 97.9 66.1 89.6 72.6 85.9 87.3 71.6 61.2 46.3 56.4 51.6 58.2 67.3 37.3 33.7 93 PC aa C36:4 103 72.1 67.3 68 54.6 88.3 57.6 83.4 59.2 107 97.6 101 44.2 72.2 89.7 84.9 110 59.4 92.6 99.3 70.3 96.6 122 147 119 144 81.4 100 98.5 108 105 56.5 55.9 78.6 65.1 134 77.3 101 101 90.9 137 35.1 46 65.9 124 38.7 67.3 74.9 35.2 73.1 70.8 78.9 139 89.6 93.2 108 91.4 74.6 46.5 45.3 115 130 87.7 179 128 112 86.4 83.5 107 84 87.8 146 113 90.8 130 83.5 103 111 105 145 81 82.9 98.9 65.8 55.1 86.9 71.1 43.9 45.9 76.8 PC aa C36:5 23 13 9.5 10.6 10.2 16.4 17.4 49.6 9.68 19.3 32.9 8.92 6.07 12.1 13.3 34.7 19.6 20.1 31.4 19.5 32.6 18.6 21 27.5 13.8 30.4 43 17.6 41.4 42.2 9.02 20.2 39.7 10.6 6.92 17.5 12.5 23.5 34.9 14.6 18.6 9.63 10.8 10.3 32.5 7.56 12.9 22.9 10.2 4.91 12.8 12.7 40.1 10.1 15.1 16.1 11.6 16.2 9.72 9.31 11.5 31.5 37.7 47.2 25.4 15.6 15.2 16.6 28.8 11.7 20.8 26.2 63.1 16.8 48.5 7.25 10.1 14 39.1 14.4 27.4 33.4 14.1 20.5 34.4 21.2 35.1 13.1 14.5 11.9 PC aa C36:6 1.05 0.818 0.564 0.433 0.711 1.01 0.658 1.66 0.7 1.1 1.78 0.583 0.436 0.614 0.826 1.32 1.04 1.01 1.17 1.01 1.24 0.767 0.771 1.18 0.557 1.14 1.35 0.698 1.26 1.37 0.423 1.01 1.18 0.711 0.446 0.886 0.872 0.872 1.11 0.69 0.773 0.557 0.445 0.756 1.73 0.547 1.09 0.709 0.838 0.272 0.685 0.477 1.74 0.538 1.01 0.977 0.602 0.847 0.547 0.679 0.533 1.33 1.68 1.4 1.55 0.703 0.818 0.625 0.807 0.712 0.6 0.961 2.22 0.549 1.28 0.42 0.682 0.728 1.13 0.554 1.5 1.68 0.431 0.858 1.67 0.838 1.41 0.488 0.608 0.804 PC aa C38:0 3.35 2.89 3.08 2.38 4.68 3.97 2.28 3.55 6.67 5.17 4.8 3.51 2.1 3.9 3.88 3.25 5.22 2.88 2.96 4.17 3.41 2.44 3.15 3.66 3.48 3.98 4.6 3.09 3.06 3.49 2.09 2.87 2.84 4.01 2.22 4.24 3.12 4.2 3.42 2.22 3.34 2.2 1.35 2.99 2.89 6.05 4.11 4.41 6.77 2.67 2.8 3.75 5.54 3 5.22 3.53 2.82 2.88 2.71 4.65 3.44 5.1 3.09 3.18 4.22 3.81 3.27 3 3.33 2.48 3.99 2.85 7.12 2.92 3.27 2.35 6.35 3.86 4.28 2.81 5.6 2.86 3.04 2.56 4.65 2.63 3.67 1.26 3.57 4.3 PC aa C38:1 2.05 1.89 2.71 1.21 5.24 3.79 1.82 3.38 7.54 4.44 4.02 3.44 1.84 4.82 3.34 1.87 4.65 2.03 2 3.38 3.41 1.52 0.503 1.65 0.596 2.33 3.12 1.62 1.19 1.34 0.824 3.13 1.82 3.21 2.91 3.06 3.35 2.31 1.69 1.52 0.572 2.21 3.13 5.07 7.21 12.8 5.94 6.86 12.8 2.66 3.07 3.51 4.05 4.13 9.34 4.62 5.02 4.76 4.41 7.67 2.02 4.43 3.05 2.28 3.8 2.25 0.64 1.9 2.64 0.941 2.06 2.77 6.84 2.28 1.52 3.31 12.7 3.81 1.25 0.614 7.89 5.17 3.83 3.57 6.34 3.57 8.02 2.16 6.75 9.16 PC aa C38:3 30.3 31.8 25.4 16.4 26.8 22.6 23.4 32.5 33.6 38.7 37.4 30.2 18.7 23.9 26.2 31.7 38.5 25.3 21.2 25.2 17.1 22.6 27.8 28.7 37.2 52 36.4 26.3 35.4 39.2 52.9 28.8 23.2 29.4 28.4 35.8 33.6 27.8 40.4 26.8 32.1 21.3 12.8 22.4 34.8 34 21.1 26.8 24.7 23.8 27.3 26 31.1 33.5 29.9 24.9 31.4 41.8 19.1 19.7 29.9 35.3 23.6 50.8 42 28.2 31.2 19.6 25.1 38.1 24.5 41 35.7 23 38.4 25.5 41.1 35.8 38.8 49.7 34.4 34.5 22.5 24.7 25.4 29.8 35.4 25.3 25 37.4 PC aa C38:4 62.4 52.3 33 29.7 29.4 48.7 32.2 44.5 36.5 54.6 55 67.8 22.2 33.3 47.2 49.5 55.4 33.6 49.5 38.9 27.9 43.3 73 81.9 79.9 80.6 64.4 61.7 62.2 80.9 84.3 28.7 39.9 43.7 35.1 81.9 42.6 50.1 62.4 49.8 89.2 19.2 21.7 37 50.5 22.6 29.1 45.1 19.1 39.7 42.9 41.7 45 57.6 49.2 50.5 57.8 44.6 19.7 24.3 83.4 82 52.4 111 80.3 64.6 54.6 50.8 58.9 47.9 50.7 102 74.3 55.7 88 46.9 62.2 81.8 61.1 106 53.8 48.3 58.9 37.5 31.7 54.1 40.4 29.2 34.1 38.7 PC aa C38:5 35.1 24.9 17.8 16.2 13.2 23.3 23.5 51.5 15.2 31.3 37.3 25.4 11.4 14.9 20.8 37.6 30.3 27.7 34.1 25.9 29.4 25 34.7 37.9 34.9 53.5 51.5 31 49.3 63.8 36.4 22.8 38.6 18.2 13.8 34.2 20.4 28.1 43.5 22.4 37.8 12.6 11 15.8 33.7 9.72 18.2 30 10.1 12.5 22.9 18.5 45.6 20.9 21.4 23.8 25.6 24.6 13.3 11.8 36.3 48.2 39.8 66.6 51.3 33.6 31.4 30.1 33.9 26.4 30.8 43.6 76.5 29.4 60 18.8 24.7 31.4 46.9 35.2 34.3 39.4 24.7 24.5 33.3 29.4 39 21.3 16.8 19.9 PC aa C38:6 71.1 52.4 46.5 59.7 21.5 58.1 56.8 82.4 27.2 63.9 63 39.9 23.2 33.9 40.2 61.2 62.1 50.9 77.1 57.7 54.6 59.7 73.4 60.4 101 82 90.3 85.2 90 117 41.5 37 45.8 36.3 17.9 74.2 30.2 79.3 69.1 42.4 108 19 26.1 36.9 43.6 16.3 36.6 76.4 14.1 35.5 58.7 60.4 84.5 27.2 39.9 54.4 35.5 30.1 23.2 24.3 67.1 89.9 94.5 93.2 110 93.7 78.9 97.6 92.5 65.9 60.8 91.1 97.3 82.3 102 26.2 34.9 66.3 81.5 67.6 74.8 62.6 64.7 44.6 55.1 68.3 49.2 40.4 32.8 27.7 PC aa C40:1 0.809 0.969 0.921 0 1.82 1.16 0.793 1.1 1.88 1.43 1.59 1.22 0.765 1.44 1.15 0.878 1.34 0.942 0.975 1.16 1.22 0.768 0 1.18 0 1.16 1.42 0.741 0.635 0.658 0.716 1.13 1.01 1.5 1.36 1.11 1.91 0.993 1.07 0.803 0 1.07 0.616 0.84 1.55 1.59 0.877 0.888 1.73 0.608 0.762 0.764 0.779 0.828 1.32 0.991 1.31 1.23 0.646 1.15 0.587 0.788 0.667 0.772 0.856 0.588 0 0 0 0 0 0.874 1.14 0.617 0 0.84 1.64 0.863 0 0 1.38 1.59 0.843 0.86 1.2 0.693 1.75 0.544 1.02 1.46 PC aa C40:2 1.42 1.8 1.49 0.573 3.26 2.37 0.797 1.38 3.6 2.22 2.6 3.13 1.19 2.54 2.29 1.35 2.12 1.32 1.52 1.89 1.38 1.36 0.188 2.41 0.223 1.55 2.21 1.28 0.805 0.726 1.35 1.71 1.5 3.31 2.66 2.02 4.3 1.42 1.63 1.41 0.191 1.86 1.19 1.68 3.36 3.22 1.93 1.05 3.75 1.34 1.74 1.36 0.856 2.08 3.41 2.81 3.39 2.53 1.34 2.75 0.892 1.26 1.12 1.5 1.5 0.732 0.447 0.413 0.43 0.273 0.265 2.28 1.93 1.16 0.307 2.17 3.53 2.14 0.257 0.203 3.14 3.44 1.85 1.65 2.2 1.32 2.95 0.474 2.22 3.1 PC aa C40:3 1.66 1.69 1.89 0.684 3.01 2.31 1.02 2.22 2.92 2.26 3.18 2.48 1.18 2.4 2.06 1.8 2.28 1.86 2.07 2.28 2.11 1.47 0.297 1.97 0.36 2.01 2.51 1.48 1.08 0.883 1.5 2.25 2.15 2.96 2.33 1.8 4.16 1.44 1.88 1.53 0.355 2.11 1.45 1.84 5.23 3.74 2.32 1.51 4.67 1.23 1.95 1.43 1.38 2.13 3.52 2.87 3.46 2.62 1.94 3.22 1 1.49 1.53 1.74 1.87 0.915 0.72 0.617 0.729 0.473 0.45 2.01 3.23 1.36 0.438 1.82 3.27 2.1 0.413 0.356 4.08 5.48 1.81 2.19 3.74 1.79 5.22 0.939 2.68 3.48 PC aa C40:4 3.61 4.54 4.56 1.84 5.05 6.25 2.63 4.54 3.8 4.97 6.16 5.26 2.69 5.15 4.58 4.05 4.99 4.48 5.27 4.54 4.95 4.05 1.74 3.78 2.1 4.87 5.06 3.69 3.04 3.1 4.76 4.15 3.11 5.92 3.76 4.4 7.58 3.82 4.25 3.37 1.78 3.73 3.13 3.93 8.56 5.31 5.2 2.79 6.63 2.88 5.48 3.56 3.55 3.74 7.12 7.06 6.15 4.62 3.78 5.69 3.41 4.31 4.17 5.37 5.98 2.8 2.64 1.94 1.91 1.87 1.52 4.71 5.16 3.27 1.77 3.39 4.96 4.93 2.13 2.56 8.36 12.4 3.87 4.44 7.37 4.62 7.46 1.89 4 5.68 PC aa C40:5 6.17 6.57 4.89 2.87 3.33 5 5.13 11.9 3.72 7.73 7.97 6.97 3.14 3.94 3.85 6.48 7.96 8.09 5.73 6.04 6.09 4.75 5.7 5.75 8.87 15 9.1 5.83 9.19 17.3 12.9 6.43 5.8 4.73 3.83 6.06 5.73 5.23 10.4 5 7.08 2.98 2.2 4.24 6.89 3.01 4.44 5.62 3.2 3.09 5.86 4.04 7.6 5.02 4.87 4.7 7.05 6.34 3.11 3.25 7.75 7.15 6.24 13.3 10.5 4.75 8.72 5.13 5.54 6.6 5.27 7.25 12.3 5.2 9.35 3.99 5.27 7.12 11.8 8.61 7.36 11.5 5.51 5.57 7.24 6.62 10.4 6.27 3.98 5.28 PC aa C40:6 26.2 23.4 16 13.3 9.22 22 22 34.4 11.9 25.5 23.7 16.3 8.84 11.5 13.4 21.4 24.3 25.6 23.9 18 19 16.8 27.4 21 52.9 34 48.9 29.6 41.3 71.3 26.5 16.1 21.5 15.2 7.96 29.6 12.9 27.6 31 17.6 40.4 8.34 8.08 17.4 13.3 7.27 13 36.7 6.41 13 25.2 24.2 22.2 11.8 14.7 15.7 15.4 14.8 7.52 9.13 24.3 28.7 35.9 36.9 42.8 28.4 36.6 33.5 32.7 27.5 25.6 39.1 44.4 28.1 45.5 9.19 15 29.2 42.5 35.4 36.1 31.8 24.7 18.2 23.7 31.6 23.1 24.1 14.4 10.8 PC aa C42:0 0.658 0.716 0.648 0.46 1.03 0.726 0.453 0.742 0.737 0.788 1 0.714 0.364 0.756 0.675 0.713 0.8 0.611 0.69 0.796 0.568 0.668 0.331 0.885 0.425 0.904 1.01 0.642 0.474 0.673 0.581 0.469 0.688 0.88 0.711 0.641 1.14 0.912 0.813 0.642 0.466 0.638 0.411 0.616 1.03 0.837 0.867 0.79 1.14 0.498 0.665 0.989 1.16 0.638 0.98 0.939 1.11 0.518 0.521 0.912 0.652 0.787 0.608 0.759 0.628 0.745 0.486 0.44 0.497 0.359 0.742 0.876 1.05 0.657 0.528 0.673 1.18 0.804 0.444 0.502 1.23 1.1 0.866 0.751 0.811 0.584 1.11 0.326 0.668 0.845 PC aa C42:1 0.331 0.353 0.373 0.204 0.609 0.448 0.264 0.414 0.427 0.437 0.643 0.413 0.209 0.437 0.359 0.403 0.438 0.355 0.414 0.482 0.424 0.349 0.136 0.391 0.175 0.484 0.543 0.307 0.239 0.327 0.265 0.378 0.397 0.478 0.376 0.354 0.664 0.43 0.383 0.314 0.198 0.376 0.245 0.388 0.769 0.614 0.523 0.427 0.891 0.242 0.441 0.451 0.579 0.353 0.639 0.576 0.617 0.388 0.371 0.659 0.327 0.392 0.392 0.417 0.403 0.411 0.206 0.239 0.217 0.187 0.283 0.46 0.701 0.307 0.234 0.351 0.738 0.419 0.245 0.218 0.868 1 0.517 0.437 0.652 0.334 0.954 0.247 0.509 0.58 PC aa C42:2 0.534 0.617 0.619 0.27 1.02 0.866 0.437 0.642 0.605 0.732 0.97 0.672 0.397 0.859 0.598 0.631 0.755 0.655 0.889 0.74 0.877 0.562 0.243 0.631 0.243 0.661 0.872 0.538 0.357 0.473 0.348 0.558 0.57 0.882 0.549 0.638 1.08 0.66 0.511 0.524 0.295 0.578 0.576 0.775 1.48 1.18 1.13 0.696 1.63 0.505 0.971 0.81 0.797 0.609 1.37 1.24 1.11 0.769 0.802 1.51 0.514 0.646 0.796 0.765 0.911 0.53 0.353 0.353 0.345 0.271 0.254 1.12 1.16 0.613 0.266 0.673 1.16 0.827 0.264 0.211 1.85 2.06 0.913 0.858 1.36 0.772 1.63 0.421 0.979 1.08 PC aa C42:4 0.825 1.3 1.32 0.42 1.28 1.59 0.716 1.4 1.04 1.21 1.58 1.17 0.645 1.33 1.11 0.894 1.25 1.27 1.13 1.08 1.13 0.776 0.129 0.79 0.154 0.866 1.32 0.882 0.555 0.526 0.758 1.2 1.02 1.45 0.929 0.881 1.81 0.824 0.933 0.859 0.124 1.02 0.776 1.32 1.87 1.57 1.34 0.823 1.75 0.682 1.62 0.871 0.58 1.03 1.66 1.53 1.62 1.54 0.901 1.55 0.557 0.535 0.964 0.902 1.18 0.491 0.459 0.335 0.278 0.223 0.126 1.05 1.36 0.782 0.123 0.726 1.11 1.11 0.113 0.119 2.71 3.56 0.848 1.22 2.29 1.21 2.12 0.619 1.3 1.41 PC aa C42:5 0.542 0.612 0.782 0.289 0.738 0.756 0.493 0.809 0.641 0.782 0.941 0.686 0.367 0.693 0.587 0.643 0.732 0.692 0.689 0.752 0.729 0.519 0.256 0.515 0.269 0.547 0.777 0.548 0.435 0.451 0.543 0.624 0.646 0.813 0.51 0.73 0.85 0.506 0.55 0.491 0.211 0.494 0.451 0.644 1.08 0.838 0.88 0.645 0.954 0.423 0.725 0.552 0.655 0.585 0.931 0.787 0.815 0.74 0.573 0.805 0.45 0.705 0.715 0.604 0.764 0.422 0.441 0.291 0.318 0.324 0.181 0.606 1.08 0.499 0.265 0.423 0.692 0.71 0.22 0.203 1.39 1.28 0.588 0.651 0.987 0.665 1.01 0.485 0.834 0.818 PC aa C42:6 0 0 0 0 0.773 0.69 0 0.763 0.6 0.714 0.891 0.613 0 0.705 0 0.632 0.725 0.608 0.634 0.72 0.627 0 0 0 0 0.683 1.09 0 0 0 0 0 0.657 0.699 0 0.692 0.815 0 0.643 0 0 0 0.381 0.573 0.983 0.781 0.68 0.761 0.943 0.366 0.576 0.47 0.752 0.516 0.864 0.801 0.746 0.562 0.534 0.766 0.463 0.985 0.708 0.801 0.921 0.543 0.441 0.442 0.523 0.345 0.309 0.653 1.12 0.527 0.405 0.437 0.868 0.657 0.469 0.299 1.15 1.02 0.624 0.569 0.894 0.535 1.01 0.432 0.706 0.782 PC ae C30:0 0.198 0.212 0.265 0.135 0.299 0.271 0.157 0.249 0.349 0.336 0.309 0.211 0.151 0.244 0.239 0.196 0.305 0.208 0.201 0.296 0.283 0.2 0.139 0.233 0.152 0.237 0.25 0.192 0.14 0.141 0.165 0.233 0.268 0.18 0.174 0.208 0.222 0.25 0.238 0.154 0.141 0.241 0.141 0.391 0.386 0.471 0.466 0.355 0.432 0.161 0.268 0.24 0.697 0.288 0.367 0.277 0.29 0.243 0.221 0.379 0.29 0.316 0.299 0.233 0.326 0.269 0.254 0.191 0.2 0.211 0.417 0.176 0.496 0.241 0.172 0.193 0.397 0.259 0.179 0.201 0.371 0.41 0.223 0.207 0.415 0.241 0.363 0.307 0.299 0.354 PC ae C30:1 0.183 0.167 0.175 0.098 0.287 0.25 0.136 0.237 0.266 0.314 0.276 0.226 0.147 0.244 0.191 0.239 0.212 0.157 0.143 0.306 0.251 0.154 0.112 0.254 0.09 0.208 0.218 0.161 0.069 0.111 0.124 0.123 0.138 0.174 0.175 0.175 0.223 0.187 0.127 0.116 0.136 0.172 0.1 0.686 0.902 0.788 0.582 0.322 1.15 0.063 0.279 0.412 0.982 0.35 0.835 0.471 0.732 0.373 0.504 0.649 0.276 0.331 0.537 0.48 0.421 0.419 0.103 0.07 0.092 0.217 0.312 0.404 1.35 0.43 0.185 0.391 1.01 0.314 0.365 0 0.77 1.03 0.322 0.315 0.987 0.442 0.955 0.649 0.963 0.719 PC ae C30:2 0.16 0.168 0.216 0.067 0.327 0.249 0.144 0.276 0.334 0.294 0.358 0.218 0.144 0.347 0.207 0.178 0.271 0.17 0.218 0.26 0.265 0.142 0.055 0.188 0.07 0.204 0.236 0.155 0.079 0.093 0.111 0.162 0.149 0.225 0.232 0.239 0.343 0.154 0.142 0.132 0.046 0.187 0.14 0.212 0.424 0.343 0.227 0.192 0.406 0.123 0.167 0.154 0.185 0.177 0.363 0.237 0.316 0.185 0.191 0.334 0.155 0.143 0.187 0.221 0.247 0.125 0.088 0.094 0.105 0.079 0.081 0.23 0.28 0.161 0.063 0.192 0.343 0.212 0.054 0.058 0.366 0.47 0.205 0.171 0.303 0.196 0.413 0.093 0.316 0.343 PC ae C32:1 1.84 2.2 1.78 1.76 2.44 2.01 1.09 1.51 2.05 2.5 2.16 1.47 0.7 1.27 1.77 2.09 2.23 1.64 1.45 3.35 1.54 2.21 1.46 1.71 1.71 2.19 1.97 2.03 1.58 2.05 2.22 1.28 2.32 1.38 1.44 1.65 2.14 3.01 2.3 1.45 1.82 1.46 0.799 2.22 2.05 3.9 2.53 3.49 2.06 1.35 1.03 2.6 6.47 2.46 2.13 2.09 2.23 1.46 2.78 3.11 2.54 2.35 1.59 2.84 2.19 2.51 2.02 1.79 2.2 1.72 2.99 1.66 5.01 2.06 2.06 1.59 3.23 2.41 1.69 2.07 2.68 2.2 1.73 1.67 2.05 1.57 2.07 2.55 2.06 2.24 PC ae C32:2 0.667 0.589 0.604 0.505 0.825 0.696 0.352 0.657 0.761 0.916 0.958 0.504 0.291 0.505 0.768 0.824 0.779 0.746 0.601 0.966 0.705 0.575 0.435 0.627 0.424 0.75 0.726 0.67 0.473 0.666 0.748 0.589 0.715 0.576 0.505 0.628 0.771 0.773 0.71 0.426 0.509 0.497 0.289 0.686 0.884 1.05 0.954 0.854 0.837 0.379 0.445 0.583 1.72 0.664 1.05 0.671 0.673 0.483 0.717 0.822 0.744 0.823 0.793 0.85 0.802 0.699 0.552 0.566 0.683 0.419 0.854 0.607 1.69 0.635 0.609 0.472 1.05 0.818 0.549 0.511 1.09 0.936 0.541 0.531 0.736 0.544 0.808 0.644 0.78 0.834 PC ae C34:0 1.15 0.726 1.31 0.854 0.942 1.02 0.831 0.803 1.21 1.31 1.35 0.702 0.614 0.901 1.09 0.984 1.38 1.18 1.42 1.38 1.62 0.832 0.848 1.56 1.1 0.966 1.07 0.898 0.894 1.15 0.945 0.843 1.22 1.09 0.553 0.749 0.916 1.14 0.985 0.897 1.21 0.895 0.651 1.28 1.69 1.31 1.32 1.22 1.9 0.878 0.867 1.09 2.87 1.06 1.42 1.15 0.928 0.828 0.909 1.13 1.14 1.22 0.866 1.26 1.72 1.05 1.22 0.996 0.967 0.957 1.56 0.899 2.33 0.91 0.766 0.683 1.32 0.988 0.847 0.957 1.25 1.57 0.723 0.685 1.3 0.913 1.27 1.26 1.03 0.967 PC ae C34:1 6.06 4.55 6.42 3.9 5.32 4.62 3.37 4.4 8 6.9 6.02 3.29 2.67 3.41 4.62 5.23 6.56 4.87 5.91 7.38 4.42 6.13 4.46 5.91 5.14 5.32 5.81 5.12 4.74 5.52 6.71 3.96 4.58 4.84 3.56 3.97 5.16 6.62 5.05 3.82 5.26 4.78 3.1 6.14 6.4 8.03 6.89 7.72 5.73 5.49 4.08 6.23 17.7 6.35 5.64 5.29 5.84 4.86 6.68 7.49 7.15 7.56 3.52 7.15 6.28 6.04 5.52 4.15 5.09 5.63 8.33 4.83 9.59 4.78 5.6 4.27 7.87 5.43 4.7 5.59 6.18 7.01 4.05 5.02 5.05 5.17 4.73 5.74 5.11 6.22 PC ae C34:2 6.68 5.09 6.4 5.64 7.31 7.77 3.4 5.52 6.49 14.1 8.65 6.42 3.1 4.05 10.7 8.01 13.3 6.9 4.68 8.97 7.23 6.67 9.1 4.94 6.21 8.32 5.49 5.54 4.58 5.69 5.2 5.49 4.72 6.34 3.39 7.63 4.74 9.94 7.84 4.65 8.73 3.54 2.52 8.11 7.65 7.72 13.5 7.91 6.21 4.27 4.06 6.64 24.7 9.59 12.6 6.56 4.93 6.78 6.01 8.99 11 10.2 4.78 6.68 8.27 8.2 7.25 5.72 7.28 7.16 13.4 4.04 13.5 5.27 7 5.46 9.78 7.29 11.7 7.99 8.03 4.61 3.52 4.55 5.58 5.58 4.33 4.12 4.42 9.75 PC ae C34:3 6.18 3.84 5.53 7.59 3.92 4.34 3.06 3.61 3.57 7.62 6.72 3.92 2.26 3.25 6.21 5.69 7.49 4.5 2.61 7.61 4.43 5.08 6.03 3.76 4.61 6.37 4.13 4.32 2.86 4.64 3.74 2.72 3.07 3.9 3.12 4.09 4.62 5.38 6.79 3.84 6.2 2.75 1.62 7.15 4.45 6.19 7.4 6.35 4.07 3.68 2.78 5.27 13.9 6.14 6.76 5.07 4.03 4.98 4.76 6.25 9.55 7.44 3.48 7.69 7.38 6.24 6.65 4.33 7.41 5.08 8.91 3.56 11.7 4.02 5.74 4.21 7.83 6.51 5.7 4.64 5.25 3.49 3.26 3.26 4.09 4.01 3.38 3.18 3.13 4.38 PC ae C36:0 1.05 0.814 1.02 0.81 0.38 0.543 0.764 0.705 0.546 0.938 0.694 0.49 0.265 0.629 0.701 1.08 1.01 0.768 1.18 1.04 1.33 0.721 0.845 1.05 0.968 1.04 1.14 0.854 0.771 1.42 0.882 0.552 1.34 0.714 0.362 0.647 0.887 1.2 1.02 1.19 1.16 0.899 0.429 0.561 1.58 0.916 0.262 0.97 0.665 0.557 0.524 0.786 1.69 0.469 0.606 0.692 0.554 0.359 0.548 0.957 1.18 0.966 1.18 1.03 0.851 1.1 0.698 0.853 0.817 0.542 1 0.917 1.7 0.677 0.66 0.305 1.24 1.01 0.781 0.926 0.995 1.23 0.713 0.517 0.835 0.588 1.05 0.914 0.946 0.782 PC ae C36:1 18.9 15.5 19.9 11.2 31.4 24.9 7.48 16.2 46 25.9 27 19.9 12.4 21.4 28.5 12.2 25.3 13.9 21.5 19.6 22.9 19.4 4.35 18 5.4 13.1 10.6 12.4 7.98 7.55 7.96 24.9 10.5 36.4 19 15.4 32.9 15.1 16.9 16.5 4.81 20.5 11.4 16.8 28.1 37 39.9 9.76 54.1 15.6 16.8 15 24.7 21.1 39.2 30.2 15.9 27.9 23.7 42.4 12.2 11.6 8.32 13.3 13.5 8.89 9.04 6.69 7.13 6.62 6.53 14.3 20.2 10 4.63 19.7 22 13.3 3.8 4.52 27.9 18.6 10.1 16.8 27.5 13.1 22.6 6.33 14.5 33 PC ae C36:2 13 8.47 12 8.15 16.4 13.4 7.72 11.9 25 20.5 16.1 10.8 7.54 12.4 15.3 8.76 19.7 9.19 15.5 15.9 15 11.2 11.4 11.8 10.2 10 8.59 9.77 8.08 7.61 5.63 16.9 8.58 16.7 8.94 11.3 12.1 11.3 9.1 8.09 10 8.33 6.45 11.9 13.7 21.5 23.2 12.4 25.6 9.83 8.32 10.4 22.9 14.3 19.9 14 8.47 12.2 10.8 19.4 11.8 14.2 6.72 8.41 13.1 9.16 8.14 8.91 8.99 9.42 13.3 9.16 20.2 8.76 11.7 9.18 15.8 9.42 8.35 7.63 15.9 9.62 7.02 10.1 13.8 8.58 11.4 5.18 12.1 15.5 PC ae C36:3 4.21 3.28 4.11 3.77 4.53 4.2 2.71 4.05 4.07 9.17 5.85 4.66 2.26 2.6 5.99 4.64 8.84 4.7 3.17 6.07 4.46 4.23 5.95 3.53 4.63 5.77 3.85 3.43 3.71 3.75 3.78 3.66 3 4.96 2.73 5.3 3.76 6.01 5.27 3.05 5.32 2.23 1.67 4.64 5.29 4.1 6.64 4.89 3.44 2.65 2.62 4.5 13.8 6.28 7.1 4.18 3.52 5.12 3.62 4.96 7.1 7.4 2.97 4.78 5.84 5.28 4.83 3.65 4.7 4.89 8.64 2.68 8.96 3.18 4.65 3.76 6.95 4.81 7.07 4.92 4.82 3.16 2.4 3.09 3.3 3.57 3.34 2.13 2.89 6.53 PC ae C36:4 10.1 7.97 8.05 6.95 6.41 9.71 4.71 5.01 4.97 14.7 9.05 13.7 4.66 5.99 11.2 10.7 14.4 7.95 6.43 12.4 6.4 9.72 20 9.75 10.8 14.6 8.79 7.26 9.74 10 11.7 4 6.63 7.71 5.43 14.8 7.08 13.5 12 7.01 15.8 4.1 3.51 8.95 9.1 5.92 8.07 11.3 4.19 6 6.53 11.6 22.5 12.8 12.8 10.1 11.3 7.49 6.62 6.31 16.2 18.6 9.07 13.3 12.3 13.6 11.1 7.8 11.4 9.59 16 8.21 16 7.28 11 8.56 15.6 13.6 18.4 17.7 9.15 6.36 8.16 6.47 5.46 8.45 6.9 5.49 4.84 9.86 PC ae C36:5 9.24 4.57 4.52 5.44 3.89 6.34 2.97 3.86 2.92 7.67 6.62 7.07 2.64 3.31 6.09 8.48 7.45 5.72 5.35 9.33 5.72 6.88 10.5 6.96 7.78 10.1 7.3 6.44 7.41 9.59 7.02 2.34 6.09 4.06 3.64 6.89 5.39 7.53 8.68 4.96 9.24 2.67 2.2 6.77 6.41 3.9 4.24 8.39 2.63 2.98 3.26 7.23 14.5 6.94 6.4 7.18 5.74 4.62 5 3.95 9.33 11.8 6.51 13 9.85 8.31 7.97 5.62 10.1 6.12 9.82 6.52 14.4 6.1 8.82 4.98 11 8.72 10.9 10.7 5.92 4.64 5.7 4.14 4.04 5.7 4.91 3.93 4.36 4.55 PC ae C38:0 2.31 2.27 1.87 1.56 1.52 2.53 1.81 3.21 1.86 2.64 3.29 1.83 0.985 1.82 2.21 2.68 2.67 2.26 2.9 2.12 2.82 2.18 1.82 2.18 1.95 2.44 2.68 2.26 2.6 2.92 1.58 1.75 2.01 1.96 1.13 2.39 1.91 2.21 2.4 1.48 2.22 1.21 1.35 1.79 3.08 1.66 2.33 2.3 1.8 1.07 2.17 1.4 3.57 1.88 2.65 2.95 2.03 2.1 1.53 2 2.38 4.07 3.73 3.78 4.57 2.98 2.57 2.78 2.59 1.84 1.59 2.93 5.06 2.13 3.46 1.26 2.24 2.58 2.55 1.48 3.74 3.71 1.54 2.07 3.39 2.59 2.66 1.31 1.92 1.87 PC ae C38:1 7.35 6.84 6.77 3.25 13.4 11.1 3.11 7.18 22.7 10.7 11.2 9.25 5.04 7.46 12.2 4.86 10.2 5.5 5.62 5.88 8.41 4.59 0.451 5.61 0.239 3.82 4.18 3.98 2.89 1.54 3.11 11.9 5.36 17.6 8.78 6.74 13.1 4.38 7.57 6.54 0.187 8.75 4.31 8.97 9.33 17.1 22.8 4.52 27.5 6.18 8.52 5.64 5.63 12.7 17.6 12.7 6.74 17.8 7.55 15.7 4.56 4.21 2.93 4.23 4.98 2.21 2.68 1.7 1.12 1.47 0.207 5.8 12.2 3.33 0.087 8.45 10.6 4.94 0.251 0.318 13.2 6.73 3.15 8.04 13.9 5.62 11 2.91 7.34 15.6 PC ae C38:2 6.06 6.17 6.93 2.98 14 8.26 3.91 7.75 21.8 11.1 11.9 9.87 5.76 10 10.9 5.97 11 5.93 6.2 7.47 7.6 5.91 1.13 6.08 1.11 6.01 4.49 4.25 3.72 2.19 4.65 13.3 4.54 16.8 11 7.85 17.3 5.27 7.04 6.61 1.16 9.44 4.26 6.92 15.7 18 13.6 4.4 21.2 5.22 8.08 4.75 6.95 10.1 14.9 10.9 9.04 15.9 8.11 13 3.95 4.62 3.45 5.97 6.05 3.37 2.82 2.26 1.89 2.43 1.59 5.69 9.84 3.26 1.7 7.51 12.1 5.72 1.21 1.09 12 10.4 4.12 7.54 10.7 5.03 13.2 3.6 7.11 18.3 PC ae C38:3 10.7 11.4 12.6 6.66 16.7 17 5.45 10.7 16.6 15.2 18.8 17.4 7.26 15.5 18.5 11.2 15.5 9.24 13 11.9 11.2 12.7 2.18 15.8 2.11 11.7 8.02 9.77 5.75 4.97 10.3 12.7 7.53 20.6 15.3 13.4 27.5 8.81 10.1 12.9 2.03 9.66 8.79 10.9 33.1 14.5 16.1 5.57 17.1 7.94 12 7.01 12 16.1 22.8 23.7 19.2 17.8 10.5 14.2 9.3 10.5 8.78 17.4 13.2 7.93 5.92 4.47 4.21 3.76 2.35 12.9 12.2 7.44 2.1 12.4 16 11.8 1.84 2.54 15.3 22.7 7.61 11.3 12.7 10.7 16.6 3.9 9.68 20.3 PC ae C38:4 9.64 8.39 8.03 5.65 9.3 11.1 5.78 12.4 7.97 12.6 14.5 9.1 4.58 8.69 10.5 13.6 12.5 9.18 13.6 11 11.4 9.58 9.58 13.1 8.21 11.5 11.2 9.11 8.84 8.79 8.55 8.97 11.3 9.45 6.77 10.1 11.3 10.3 10.6 8.58 8.57 6.56 5.73 7.86 19 7.59 10.7 8.35 10.5 5.26 7.97 8.86 15.7 10.7 12.8 11.8 11.8 9.65 6.7 8.28 11.5 15.5 10.7 14.8 13.3 10 8.37 7.51 7.63 6.37 10.5 11 17.2 7.78 7.71 8.16 12.9 10.6 6.93 11.5 12.5 18.8 7.15 9.14 15.1 9.64 14.6 3.99 7.72 10.7 PC ae C38:5 8.83 7.07 7.08 6.29 5.12 7.6 4.94 6.34 4.23 11 8.18 9.7 3.91 4.62 7.71 10.1 11.1 7.14 8.58 10 6.41 8.03 14.7 9.51 10.6 12 10.6 8.39 10.1 10.9 10.7 3.05 7.51 5.75 4.24 10.6 6.15 10.6 10.2 6.33 12.3 3.4 3.23 6.71 7.75 3.49 6.54 10.9 3.3 5.29 5.25 10.1 18.1 9.06 8.46 7.43 9.43 5.41 6.08 4.95 14.7 19 7.95 14.1 11.9 11.3 9.89 8.06 10.2 8.13 14.5 8.59 18.7 8.31 12.1 7.15 13 10.7 12.9 14.7 7.97 6.56 8.12 6.56 5.96 8.1 6.39 4.11 5.55 6.31 PC ae C38:6 6 3.5 3.84 3.94 2.14 4.66 2.77 4.2 1.97 5.71 4.95 4.42 1.77 2.07 4.77 5.98 5.84 4.49 4.44 6.3 4.57 4.2 7.89 5.4 6.39 7.26 7.41 5.15 6.15 8.38 3.88 1.94 5.08 2.77 1.74 5.39 2.7 6.88 6.53 3.17 7.32 1.77 1.36 3.54 3.94 1.6 3.73 6.87 1.5 2.03 2.99 5.14 11.9 3.74 4.45 3.58 3.29 2.55 2.87 2.27 6.25 9.37 6.33 7.43 7.28 6.7 6.08 5.53 6.94 4.7 8.46 4.46 12.7 4.87 7.29 2.59 5.13 5.93 10.2 6.37 5.07 3.65 3.78 3 3.73 4.03 3.47 2.74 2.99 2.74 PC ae C40:1 1.59 1.42 1.31 0.726 3.02 1.96 0.906 1.67 1.99 2.48 2.82 2.05 0.822 2.25 2.02 1.56 2.39 1.51 1.84 1.91 1.76 1.31 0.805 2.73 1.34 2.33 2.16 1.36 1.4 1.17 1.34 1.45 1.13 2.69 2.07 2.38 3.77 1.94 1.59 1.63 1.15 1.61 1.18 1.58 3.85 2.91 2.04 1.55 3.6 1.29 1.67 1.7 2.43 1.51 3.49 2.82 2.89 1.7 1.75 2.92 1.58 2.3 1.55 2.59 2.52 1.34 0.916 1.36 1.24 0.927 0.934 3 2.57 1.28 1.29 2.27 4 2.29 1.25 0.913 3.09 2.95 2.17 1.61 2.06 1.66 3.06 0.676 1.53 2.69 PC ae C40:2 3.04 2.68 2.6 1.41 4.27 3.29 1.88 2.77 6.05 3.75 4.38 3.6 1.91 3.33 3.18 2.76 3.78 2.46 2.55 2.8 2.59 2.16 0.911 3.15 1.37 2.89 3.25 2.32 1.76 2.12 2.94 3.62 2.71 4.64 3.85 2.66 5.81 2.18 3.16 2.64 1.18 3.26 1.96 2.65 5.63 5.72 3.02 2.36 5.5 2.16 3.38 2.59 2.61 4.44 4.56 3.58 4.61 6.45 2.46 3.98 1.95 2.23 2.19 3.35 3.24 1.76 2.17 1.58 1.52 1.22 1.93 3.04 4.28 2.12 1.39 2.61 5.06 2.78 0.917 1.29 4.48 5.26 2.13 2.77 3.79 2.79 5.58 2.5 3.78 5.42 PC ae C40:3 4.76 6.14 5.03 2.84 6.13 6.89 2.65 4.34 7.24 5.7 7.42 8.01 3.12 5.66 7.11 4.47 5.57 3.88 5.14 4.3 3.8 4.18 0.681 5.94 0.684 4.66 4.23 4.61 2.55 2.27 5.81 4.61 4.49 8.22 6.34 5.43 10.2 3.61 4.72 5.22 0.642 3.93 3.58 4.66 10.4 6.47 5.48 3.17 6.29 3.43 5.67 3.1 3.28 8.61 9.11 8.55 9.39 8.97 3.59 5.46 4.74 4.33 3.86 7.43 5.65 3.14 2.79 1.88 1.62 1.25 0.765 5.97 6.41 3.37 0.55 4.96 6.64 6.03 0.466 0.674 7.51 9.6 3.2 5.16 5.38 4.99 6.65 3.35 5.69 7.81 PC ae C40:4 4.75 5.61 5.58 2.93 5.52 6.18 3.37 8.37 5.09 5.88 9.32 6.58 3.15 5.28 5.97 6.53 5.97 5.47 6.69 5.21 6.24 5.17 1.32 5.39 1.55 5.68 5.14 4.56 3.58 3.38 5.09 6.65 7.14 6.65 4.96 5.2 8.58 4.38 5.71 4.62 1.55 4.24 3.23 4.35 12.7 5.48 5.91 3.63 5.78 2.67 5.4 3.33 5.67 6.74 7.94 7.5 7.77 8.63 4.52 5.17 4.48 5.11 5.43 7.57 6.78 3.67 3.37 2.32 2.28 1.85 1.85 4.97 10.1 3.5 1.24 3.84 5.44 4.93 1.16 1.82 8.19 13.3 3.21 5.83 9.17 5.19 10.3 3.58 5.33 7.56 PC ae C40:5 10.8 14.3 15.3 9.68 8.7 18 9.75 16.4 7.39 13 17.7 11.8 6.28 12.5 14 13.6 12.8 11.9 17.8 12 15.2 13.3 1.98 9.13 2.14 10 9.78 12.6 6.85 7.81 6.75 10.9 9.74 12.1 6.87 10.6 14.1 9.66 9.33 9.15 2.47 7.3 8.54 9.32 19.6 7.71 13 10 7.84 5.4 13.9 6.68 12.9 9.82 16 18.7 12.8 12.5 8.73 10.2 9.08 11.7 15.6 14.2 17.6 10.7 9.63 7.93 6.02 4.05 2.92 9.2 16.6 9.21 2.04 5.59 7.28 10.4 2.11 2.41 18.2 27.7 6.13 11.7 19.5 14.1 15 6.78 11.6 10.7 PC ae C40:6 3.76 3.22 3.69 3.04 2.39 4.04 2.88 3.96 2.29 4.48 4.52 2.74 1.62 2.46 3.23 4 4.47 3.33 5.24 4.48 3.6 3.46 4.04 4.14 4.88 4.61 5.8 4.68 4.35 6.07 2.75 2.07 3.51 2.74 1.38 3.43 2.47 4.65 3.61 2.38 4.48 1.59 1.67 2.74 4.08 1.95 3.91 5.05 2.07 2.07 3.11 4.18 6.57 2.75 4.13 3.79 3.25 2.41 2.21 2.61 4.83 6.71 5.35 4.43 7.28 5.32 4.62 5.2 4.17 3.17 5.34 3.98 8.4 4.34 4.93 2.12 3.14 4.38 4.17 3.86 5.65 5.23 3.13 3.01 4.1 3.8 3.47 1.95 3.39 2.53 PC ae C42:0 0 0.638 0 0 0.835 0.631 0 0.619 0.762 0.703 0.813 0 0 0.682 0 0.64 0.708 0 0.64 0.613 0.64 0 0 0.609 0 0.62 0.848 0 0.604 0 0 0 0 0.771 0.626 0.665 0.933 0 0 0 0 0.644 0 0.417 0.675 0.684 0.414 0.523 0.813 0 0.442 0.398 0 0.399 0.696 0.508 0.692 0.539 0.384 0.54 0.387 0.461 0.528 0.461 0.533 0.365 0 0 0 0 0 0.541 0.671 0.379 0.429 0.445 0.836 0.546 0 0 0.817 0.637 0.496 0.479 0.594 0.398 0.876 0 0.49 0.686 PC ae C42:1 0.88 0.906 0.637 0.26 1.61 1.09 0.439 0.751 1.46 1.09 1.39 1.27 0.539 1.16 0.972 0.739 1.13 0.76 0.835 0.936 0.743 0.681 0.194 1.26 0.281 1.03 1.35 0.694 0.538 0.434 0.827 0.649 0.795 1.62 1.23 1.23 1.9 0.838 0.809 0.735 0.246 0.992 0.654 0.871 1.69 2.04 0.99 0.645 2.17 0.775 0.969 0.772 0.552 0.875 1.69 1.38 1.97 0.927 0.699 1.53 0.694 0.651 0.749 1.07 1.04 0.478 0.33 0.351 0.293 0.297 0.193 1.59 1.17 0.659 0.347 1.26 2.34 1.42 0.253 0.251 2.11 1.74 1.28 0.952 1.22 0.707 1.84 0.334 0.984 1.45 PC ae C42:2 0.992 0.86 0.848 0.362 1.64 1.29 0.651 1.26 1.24 1.26 1.79 1.26 0.609 1.3 0.991 0.975 1.3 0.987 1.24 1.21 1.23 0.918 0.28 1.22 0.47 1.46 1.74 0.854 0.766 1.3 0.745 1.02 1.16 1.46 1.03 1.18 1.82 1.18 0.979 0.902 0.43 1.21 0.686 0.912 1.99 1.89 1.24 0.856 2.06 0.619 1.05 1.01 1.08 0.916 1.56 1.36 1.64 1.02 0.913 1.69 0.771 0.845 1.09 1.24 1.3 0.614 0.588 0.485 0.435 0.43 0.682 1.34 2.03 0.796 0.531 0.994 2.18 1.18 0.519 0.506 2.43 2.31 1.14 1.05 1.63 0.826 2.57 0.493 1.29 1.43 PC ae C42:3 1.48 1.57 1.65 0.724 2.38 2.26 0.93 1.66 1.6 1.9 2.63 1.63 0.915 1.78 1.6 1.37 1.83 1.72 2.01 1.84 1.92 1.49 0.464 1.5 0.67 1.85 2.29 1.46 1.06 1.17 1.1 1.39 1.25 2.28 1.35 1.64 2.75 1.93 1.46 1.32 0.631 1.54 0.965 1.37 2.61 2.57 2.12 1.2 2.97 1.07 1.82 1.84 1.73 1.2 2.43 2.13 2.1 1.43 1.41 2.76 1.25 1.51 1.58 1.63 1.95 1.1 0.781 0.922 0.704 0.647 0.778 1.92 2.18 1.25 0.561 1.36 2.26 1.69 0.497 0.54 3.65 3.7 1.75 1.62 2.42 1.29 2.94 0.843 1.63 1.85 PC ae C42:4 1.13 1.81 1.75 0.841 1.62 1.62 1.31 2.37 1.28 1.79 2.19 1.71 0.925 1.41 1.31 1.53 1.88 1.74 1.48 1.84 1.66 1.37 0.49 1.16 0.646 1.84 1.39 1.24 0.948 0.954 1.68 1.68 1.36 1.53 1.14 1.36 2.16 1.47 1.67 1.3 0.561 1.06 0.899 1.51 2.69 1.87 2.07 1.52 1.72 0.896 1.66 1.56 2.1 1.75 1.96 1.86 2.39 2.26 1.3 1.76 1.53 1.55 1.39 2.02 1.85 1.11 1.17 0.749 0.73 0.765 0.881 1.21 2.21 1.01 0.38 1.07 1.86 1.5 0.45 0.784 2.42 4.01 1.17 1.53 2.64 1.51 2.96 1.91 1.75 2 PC ae C42:5 3.56 5.52 4.99 2.87 3.39 5.64 3.93 6.39 3.01 4.88 5.83 4.13 2.16 3.54 3.91 4.33 4.78 5 4.91 3.99 4.64 3.59 1.03 2.82 1.16 3.93 3.9 4.38 2.72 3.58 3.95 3.66 4.38 4.07 2.62 3.6 4.56 3.38 4.23 3.5 1.28 2.62 2.51 4.21 4.9 3.11 4.41 5.04 2.97 2.29 5.07 3.37 4.22 3.86 4.6 4.51 4.61 5.08 2.78 3.25 3.57 4.04 4.73 5.22 5.34 3.63 4.02 2.63 2.28 1.92 1.87 3.16 6.42 3.21 1.17 2.07 3.2 4 1.05 1.67 6.59 9.81 2.42 3.89 6.23 5.41 5.33 5.14 4.19 3.55 PC ae C44:3 0.101 0.085 0.168 0.094 0.119 0.117 0.07 0.092 0.174 0.104 0.138 0.15 0.106 0.113 0.094 0.116 0.11 0.121 0.11 0.124 0.07 0.072 0.049 0.083 0.118 0.116 0.122 0.097 0.102 0.08 0.103 0.124 0.118 0.146 0.091 0.111 0.086 0.092 0.111 0.082 0.058 0.109 0.126 0.187 0.265 0.361 0.232 0.156 0.401 0.137 0.253 0.216 0.142 0.168 0.26 0.225 0.264 0.204 0.175 0.319 0.13 0.117 0.188 0.19 0.194 0.119 0.095 0.093 0.084 0.082 0.066 0.228 0.25 0.139 0.062 0.147 0.249 0.204 0.056 0.07 0.491 0.497 0.186 0.212 0.333 0.186 0.371 0.114 0.205 0.237 PC ae C44:4 0.394 0.526 0.545 0.286 0.69 0.543 0.384 0.577 0.519 0.625 0.71 0.447 0.332 0.547 0.453 0.48 0.602 0.528 0.547 0.682 0.474 0.485 0.202 0.467 0.304 0.664 0.57 0.401 0.406 0.398 0.509 0.424 0.471 0.557 0.415 0.517 0.593 0.664 0.528 0.409 0.295 0.463 0.285 0.432 0.55 0.734 0.635 0.467 0.688 0.327 0.441 0.604 0.706 0.412 0.518 0.503 0.549 0.401 0.38 0.631 0.433 0.459 0.374 0.404 0.463 0.445 0.273 0.264 0.233 0.267 0.357 0.408 0.559 0.352 0.184 0.359 0.66 0.53 0.2 0.286 0.937 0.746 0.431 0.381 0.595 0.396 0.663 0.338 0.548 0.584 PC ae C44:5 0.709 1.03 1.08 1.1 1.29 0.885 0.873 0.886 0.705 1.1 1 0.718 0.562 0.717 0.762 1.38 1.14 0.981 0.934 1.5 0.653 1.12 0.713 1.11 1.01 1.5 0.924 0.944 0.841 1.08 1.34 0.418 0.837 0.553 0.692 1.02 0.857 1.73 1.2 0.959 1.06 0.698 0.474 0.861 0.915 1.19 1.31 1.28 0.712 0.791 0.775 2.19 2.33 1.02 0.78 0.885 1.28 0.649 0.87 0.836 1.62 1.81 0.697 1.21 0.895 1.41 0.921 0.734 0.851 0.848 1.65 0.721 1.22 0.908 0.855 0.838 1.66 1.1 0.674 1.58 1.04 0.85 1.14 0.81 0.9 0.798 0.902 0.602 0.649 0.812 PC ae C44:6 0.613 1.01 0.928 0.914 1.11 0.827 0.771 0.945 0.734 1.05 1.14 0.672 0.499 0.745 0.696 1.15 1.04 0.803 0.803 1.36 0.665 1.12 0.653 0.863 0.953 1.46 0.923 0.913 0.753 1.06 1.02 0.462 0.849 0.641 0.632 0.867 0.934 1.57 1.23 0.856 1.05 0.641 0.521 0.744 0.914 0.935 1.17 1.3 0.742 0.62 0.79 1.84 2.29 0.789 0.801 0.772 1.28 0.635 0.71 0.772 1.49 1.53 0.801 1.29 0.861 1.35 0.955 0.77 0.959 0.76 1.61 0.627 1.35 0.905 0.986 0.681 1.44 1.1 0.855 1.28 1.1 0.894 1.01 0.89 0.854 0.772 1.11 0.544 0.793 0.866 SM (OH) C14:1 4.91 3.28 3.93 4.45 3.16 3.61 2.04 2.23 5.89 4.66 4.92 2.69 2.22 2.81 3.93 3.15 4.55 2.84 3.93 3.46 3.01 5.09 3.26 4 4.16 4.06 4.27 5.71 2.52 4.55 3.95 1.87 3.9 2.36 2.13 2.21 2.36 3.95 3.82 2.82 4.07 2.61 2.91 4.06 4.92 5.45 6.09 5.41 4.34 3.37 3.6 4.09 8.13 5.32 4.86 4.12 2.75 4.12 2.73 5.41 6.42 5.2 3.44 4.64 5.56 4.32 4.87 4.8 5.89 4.05 6.27 3.32 8.85 5.62 4.26 2.87 4.13 5.53 3.22 4.34 5.29 3.67 2.61 2.33 3.93 3.98 3.16 4.55 3.73 3.75 SM (OH) C16:1 3.48 2.25 3.07 2.97 2.13 2.5 1.46 1.49 4.35 3.17 2.61 1.71 1.34 1.67 2.21 2.14 2.94 1.69 3.2 2.3 1.9 3 2.41 3 3.29 2.65 3.01 3.7 1.62 3.18 2.22 1.02 2.36 1.63 1.4 1.42 1.43 2.84 2.11 2.01 2.7 1.75 2.23 2.92 3.22 3.82 3.54 3.5 3.12 2.63 2.14 2.9 4.87 3.91 3.18 2.64 2.27 2.69 1.81 3.46 4.26 4.17 2.43 3.23 4.02 2.99 3.41 3.15 3.92 2.5 4.93 3.3 5.92 3.84 2.79 2.21 3.45 3.99 2.2 3.31 3.26 3.05 2.27 1.87 2.52 3.1 1.78 2.84 3.39 2.53 SM (OH) C22:1 11.4 8.13 7.09 6.2 7.62 8.83 5.23 7.08 11.5 11.3 13.1 8.13 4.52 7.62 7.9 8.05 9.61 6.15 9.08 7.92 8.7 10.8 7.91 11.7 13.4 13 10.4 10.8 6.45 11 6.48 7.56 8.44 5.18 6.58 6.67 6.67 9 10.5 8.59 12.4 6.22 4.74 8.1 10.5 9.53 9.63 6.14 7.85 4.85 8.15 6.86 13.3 14.7 10.4 8.02 5.82 12.7 3.94 11.5 11.7 11.4 7.64 17.6 15.5 9.91 14.5 9.85 13.8 10.6 12.1 10.5 14.5 11.1 11.5 7.88 13.6 16 9.89 12.2 13.2 10.5 6.35 5.85 9.49 6.89 8.27 11 8.32 8.6 SM (OH) C22:2 11.3 8.01 6.58 6.39 5.28 7.35 3.63 5.29 13.5 7.54 9.88 4.12 3.79 5.4 5.7 6.49 6.61 5.79 6.67 6.71 4.86 5.55 7.09 7.84 9.11 9.79 10.6 9.91 5.21 11.6 6.01 3.53 7.64 2.96 3.88 3.97 4.69 7.6 7.15 5.45 9.42 5.16 4.65 7.54 7.77 9.09 9.67 7.54 8.28 5.24 6.56 6.54 13 9.38 7.69 6.69 4.68 7.03 4.14 8.88 12.7 11.5 8.14 12.4 13.3 8.97 10.6 8.12 11.4 6.89 12.4 9.61 15.5 11 11.3 6.73 9.56 11.9 7.51 10.9 11.4 6.3 5.8 4.56 7.78 6.75 6.19 10.3 8.37 6.03 SM (OH) C24:1 1.09 0.872 0.761 0.717 1.04 1.07 0.692 0.66 1.56 1.05 1.1 0.82 0.809 0.817 0.713 0.973 0.97 0.955 0.872 0.941 0.935 1.48 1.08 1.33 1.36 1.08 1.16 1.25 0.715 1.05 0.899 0.479 1.01 0.904 0.745 0.877 0.916 0.953 0.908 1.07 1.2 1.11 0.569 0.785 0.57 1.05 0.971 0.898 1.05 0.778 0.94 0.823 1.08 1.69 1.14 0.875 0.677 1.08 0.457 1.51 1.08 1.02 0.67 1.31 1.4 1.06 1.63 0.923 1.26 1.12 1.24 0.836 1.89 1.22 1.39 0.851 1.48 1.54 0.774 1.22 1.75 0.82 0.87 0.841 1 1.07 0.655 1.07 0.863 0.691 SM C16:0 108 110 149 116 100 91.1 75.7 61.6 131 108 100 72.9 58.6 87.6 85.3 99.9 96.6 69 95.2 112 76.6 159 80.6 80.5 112 129 111 119 73.6 103 131 57 85.8 64.2 75.4 75 88.4 109 99.4 85.7 101 87.5 89.9 107 119 197 120 168 134 105 88.4 146 169 136 116 119 101 106 127 158 134 130 81 134 129 114 107 89.4 143 104 128 109 179 118 108 99.6 151 148 95 128 155 89 109 97.5 101 124 80.3 152 122 109 SM C16:1 17.2 16.7 19.9 16.2 13.8 13.2 9.01 9.68 19 16.2 16.1 9.06 9.81 12.8 12.4 14.8 14.7 10.7 13.6 15.4 9.24 16.6 13.8 12.5 13.4 18.8 16 15.7 9.67 15.7 19.2 8.06 9.96 9.61 10.2 10.1 14.3 16.7 14.1 12.3 14.1 8.71 8.8 18.6 19.7 31.8 16.1 21 17.2 9.88 11.6 16.5 25.7 15.2 16.1 16.4 11.8 14.2 17.7 17.1 20.5 18 12.2 20.7 18.1 15.1 13.7 11.6 19.9 14.8 18 17.5 24.3 16.9 17.9 12.2 20.5 17.9 12.3 16.7 22.2 11.6 14.5 11.6 13.1 16.1 11.6 18 17 15.4 SM C18:0 30.8 21.8 27.3 24.4 16.2 20.1 16.3 14.5 33.4 27 18.8 14.3 12.6 16.2 16.8 17.4 24.7 11.2 21.9 18.8 13.8 32.6 14.6 25.8 28.8 23.5 20 25.5 13.4 26.6 20.4 8.6 14.3 16 17.7 14.8 13.6 29.9 19.6 21.3 24.9 15.5 18.8 26.9 27.1 43.3 24.8 24.8 25.2 29.7 18.5 34.8 31.5 30.9 24 24.1 22.7 27.7 22.6 27.1 28.4 29.6 20.1 31.7 26 27.1 31.4 21.5 32.3 20.1 33.3 39.1 33.3 27.7 19.6 22.2 29 36.4 21.3 31.7 27.4 29.9 30.2 17.6 20.1 30.7 15.1 28.6 21.5 26 SM C18:1 16.1 10.6 13 12 7.26 9.54 6.24 6.95 16.6 13 9.22 6.53 6.49 7.76 8.19 9.4 11.8 5.51 10.2 9.86 5.14 10.8 8.25 12 12.3 11.4 10.1 12.3 5.94 13.8 9.86 3.85 5.64 8.16 8.16 6.31 8.33 14.8 8.73 9.98 11.7 5.95 6.36 13.8 14.2 20.2 10.9 12.1 11.3 10.2 7.68 12.5 16.3 12.1 11.6 11.9 8.82 10.8 10.1 9.89 15.3 16.1 9.59 17 14.2 12.9 12.5 9.54 13.6 8.97 17.4 23.5 16.2 12.9 10.5 10.6 12.3 16.3 9.4 15.3 11.8 12.1 13.9 8.2 7.56 14.2 6.78 13.1 10.9 10.2 SM C20:2 0.454 0.369 0.335 0.373 0.235 0.275 0.136 0.167 0.585 0.311 0.318 0.189 0.184 0.211 0.233 0.206 0.278 0.111 0.243 0.137 0.183 0.373 0.243 0.247 0.371 0.218 0.223 0.447 0.117 0.28 0.356 0.099 0.159 0.231 0.22 0.307 0.175 0.306 0.177 0.235 0.358 0.27 0.182 0.32 0.281 0.471 0.483 0.352 0.316 0.32 0.286 0.415 0.325 0.459 0.393 0.288 0.269 0.278 0.295 0.466 0.42 0.457 0.397 0.315 0.333 0.373 0.304 0.306 0.362 0.379 0.472 0.343 0.571 0.477 0.373 0.288 0.384 0.537 0.202 0.341 0.458 0.185 0.377 0.184 0.167 0.356 0.176 0.237 0.318 0.241 SM C22:3 0 0 0.166 0.003 0.031 0 0 0 0.081 0.075 0 0.113 0.07 0 0 0 0 0 0 0 0 0.105 0.063 0 0.127 0 0 0 0 0 0.168 0 0 0.012 0.042 0.027 0 0 0 0.041 0 0 0 0.063 0 0.188 0.118 0 0.032 0.139 0 0.074 0.076 0.162 0 0 0 0 0.039 0.066 0.131 0 0 0 0 0 0.082 0 0 0.186 0 0 0 0 0 0.093 0.119 0.107 0 0 0 0 0 0 0 0 0 0 0 0.073 SM C24:0 16.7 17.4 19.7 12.2 18 17.2 13.1 13.6 21.6 19.8 22.3 17.9 10.6 19.7 17.3 17.8 20.3 12.3 15.1 18.5 15.5 28.7 14.8 18.9 22.3 24.3 17.9 18.2 13.2 18.4 17.4 15 17.2 16.1 16.5 17.4 20 19.4 21.8 19.4 21 17.6 8.8 15.6 19.5 24.2 18 14.6 22.3 15.7 17 14.3 21.4 28.1 23.2 19.4 16.4 27.4 11.7 21.9 18.6 19.1 12.5 31.1 23.7 17.7 26.6 15.3 23.2 22.4 16.5 18.2 24.7 17.5 17.5 17 30.2 28.5 17.5 22.9 28.9 21.9 14.8 14.8 21.6 15.9 18.6 25.9 19.1 26 SM C24:1 64.4 47.8 82.2 55.2 49.1 49.4 40.8 28.1 66.1 45.2 46.6 32.8 32 44.7 38.2 54.6 48.6 31.9 48.5 58.7 42.3 76.4 40.8 41.2 56.1 55.2 59.9 65.5 39.9 56.9 57.4 18.8 50.9 36.2 43.2 46.1 42.7 59.2 48.2 45.1 57.6 52.7 47.5 52.9 51.3 97.8 53.3 80.9 76.7 74.8 42.6 81.1 72.5 66.7 52.9 58.7 54.3 49.2 67.9 69.4 58 66 50.2 63.9 64.3 63.2 63.1 41.7 74.3 43.7 67.4 57.2 87.6 64.2 50.8 51.7 83.8 71.8 41.4 73.5 90.6 44.5 55 47.2 54 65.5 40.2 89 76.1 52 SM C26:0 0.062 0.01 0.2 0.087 0.116 0.15 0.12 0.08 0.245 0.111 0.14 0.094 0.081 0.133 0.066 0.116 0.136 0.115 0.064 0.098 0.091 0.095 0.071 0.044 0.107 0.116 0.071 0.093 0.095 0.076 0.107 0.026 0.064 0.036 0.042 0.05 0.047 0.055 0.056 0.075 0.093 0.195 0.089 0.113 0.016 0.346 0.077 0.144 0.318 0.141 0.129 0.099 0.085 0.169 0.148 0.11 0.137 0.038 0.099 0.236 0.09 0.1 0.058 0.122 0.049 0.088 0.136 0.074 0.132 0.073 0.1 0.05 0.133 0.097 0.1 0.047 0.153 0.075 0.075 0.076 0.264 0.147 0.064 0.103 0.117 0.114 0.107 0.261 0.191 0.024 SM C26:1 0.315 0.258 0.609 0.336 0.334 0.429 0.334 0.21 0.544 0.288 0.245 0.213 0.217 0.317 0.222 0.247 0.239 0.233 0.342 0.262 0.387 0.425 0.242 0.262 0.313 0.226 0.46 0.355 0.184 0.306 0.416 0.075 0.366 0.194 0.305 0.307 0.208 0.315 0.225 0.198 0.305 0.418 0.275 0.307 0.168 0.764 0.271 0.51 0.597 0.56 0.284 0.32 0.315 0.263 0.371 0.358 0.209 0.319 0.274 0.363 0.265 0.256 0.286 0.269 0.33 0.286 0.298 0.19 0.384 0.169 0.287 0.333 0.445 0.379 0.244 0.142 0.538 0.362 0.215 0.281 0.709 0.196 0.369 0.285 0.356 0.442 0.165 0.793 0.711 0.312 H1 4229 5295 3473 4487 3894 2376 4604 1976 3995 3177 3760 304 7144 8454 6047 4416 3295 715 8402 8418 1663 9384 3884 8823 3896 6133 3687 4358 2836 4093 3828 14806 4327 6877 4093 6762 3634 2282 4974 3062 4528 1565 5157 1636 4660 1389 4229 3394 3486 3374 3511 2854 2795 4579 6385 4696 5285 5435 4189 2712 4103 3658 4397 4589 3731 3998 4293 4563 4845 5074 3625 5005 4860 3893 5725 3789 3379 4063 5711 5005 3071 3923 1719 2464 5220 5901 3331 8828 3989 4575 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name PubChem Kegg ID C0 2724480 C00318 C2 7045767 C02571 C3 107738 C03017 C3-DC (C4-OH) 22833583 NA C4 168379 NA C14:1 22833575 NA C14:1-OH 53481679 NA C14:2 53481681 NA C16 11953816 C02990 C18 52922056 NA C18:1 46907933 NA C18:2 53477834 NA Ala 5950 C00041 Arg 6322 C00062 Asn 6267 C00152 Asp 5960 C00049 Cit 9750 C00327 Gln 5961 C00064 Glu 33032 C00025 Gly 750 C00037 His 6274 C00135 Ile 6306 C00407 Leu 6106 C00123 Lys 5962 C00047 Met 6137 C00073 Orn 6262 C00077 Phe 6140 C00079 Pro 145742 C00148 Ser 5951 C00065 Thr 6288 C00188 Trp 6305 C00078 Tyr 6057 C00082 Val 6287 C00183 Ac-Orn 439232 C00437 ADMA 123831 C03626 alpha-AAA 469 C00956 Carnosine 439224 C00386 Creatinine 588 C00791 Histamine 774 C00388 Kynurenine 161166 C00328 Met-SO 847 C02989 Putrescine 1045 C00134 SDMA 169148 NA Serotonin 5202 C00780 Spermidine 1102 C00315 t4-OH-Pro 5810 C01157 Taurine 1123 C00245 lysoPC a C16:0 460602 C04230 lysoPC a C16:1 24779461 C04230 lysoPC a C17:0 24779463 C04230 lysoPC a C18:0 497299 C04230 lysoPC a C18:1 16081932 C04230 lysoPC a C18:2 11005824 C04230 lysoPC a C20:3 53480467 C04230 lysoPC a C20:4 24779476 C04230 lysoPC a C24:0 24779481 C04230 lysoPC a C26:0 131750810 NA lysoPC a C28:0 131750811 NA lysoPC a C28:1 131750816 NA PC aa C24:0 #N/A #N/A PC aa C28:1 52922210 C00157 PC aa C30:0 129657 C00157 PC aa C30:2 52922434 C00157 PC aa C32:0 452110 C00157 PC aa C32:1 24778618 C00157 PC aa C32:2 24778624 C00157 PC aa C32:3 24778625 C00157 PC aa C34:1 24778688 C00157 PC aa C34:2 5287971 C00157 PC aa C34:3 24778699 C00157 PC aa C34:4 24778634 C00157 PC aa C36:0 24778638 C00157 PC aa C36:1 52922418 C00157 PC aa C36:2 52922420 C00157 PC aa C36:3 24778715 C00157 PC aa C36:4 10747814 C00157 PC aa C36:5 24778723 C00157 PC aa C36:6 24778639 C00157 PC aa C38:0 24778642 C00157 PC aa C38:1 24778643 C00157 PC aa C38:3 52922473 C00157 PC aa C38:4 24778732 C00157 PC aa C38:5 24778735 C00157 PC aa C38:6 6441886 C00157 PC aa C40:1 24778745 C00157 PC aa C40:2 24779046 C00157 PC aa C40:3 53478747 C00157 PC aa C40:4 24778868 C00157 PC aa C40:5 24778871 C00157 PC aa C40:6 24778876 C00157 PC aa C42:0 24778880 C00157 PC aa C42:1 24778881 C00157 PC aa C42:2 53478755 C00157 PC aa C42:4 53478821 C00157 PC aa C42:5 24779052 C00157 PC aa C42:6 24779053 C00157 PC ae C30:0 24779275 NA PC ae C30:1 24779277 NA PC ae C30:2 53481703 NA PC ae C32:1 53478617 C00157 PC ae C32:2 53481705 NA PC ae C34:0 11803170 NA PC ae C34:1 6443119 NA PC ae C34:2 6443157 NA PC ae C34:3 53481709 NA PC ae C36:0 24779297 NA PC ae C36:1 53481711 NA PC ae C36:2 42607428 NA PC ae C36:3 53481721 NA PC ae C36:4 53481701 NA PC ae C36:5 24779388 NA PC ae C38:0 24779301 NA PC ae C38:1 24779301 NA PC ae C38:2 53481715 NA PC ae C38:3 53481729 NA PC ae C38:4 6443065 NA PC ae C38:5 24779390 NA PC ae C38:6 16759366 NA PC ae C40:1 53481731 NA PC ae C40:2 53481739 NA PC ae C40:3 53481745 NA PC ae C40:4 52923852 NA PC ae C40:5 53481743 NA PC ae C40:6 24779341 NA PC ae C42:0 53481717 NA PC ae C42:1 53481733 NA PC ae C42:2 53481741 NA PC ae C42:3 53481771 NA PC ae C42:4 53481751 NA PC ae C42:5 53481757 NA PC ae C44:3 53481753 NA PC ae C44:4 53481761 NA PC ae C44:5 53481767 NA PC ae C44:6 53481755 NA SM (OH) C14:1 53481777 C00550 SM (OH) C16:1 53481779 C00550 SM (OH) C22:1 53481785 C00550 SM (OH) C22:2 53481787 C00550 SM (OH) C24:1 53481791 C00550 SM C16:0 5283590 C00550 SM C16:1 124202091 NA SM C18:0 5283588 C00550 SM C18:1 53481366 C00550 SM C20:2 53481783 C00550 SM C22:3 53481789 C00550 SM C24:0 5283595 NA SM C24:1 44260126 C00550 SM C26:0 5283597 C00550 SM C26:1 44260128 C00550 H1 5793 C00221 METABOLITES_END #END