#METABOLOMICS WORKBENCH Lxu_20240905_043723 DATATRACK_ID:5171 STUDY_ID:ST003466 ANALYSIS_ID:AN005698 PROJECT_ID:PR002122 VERSION 1 CREATED_ON September 5, 2024, 7:41 pm #PROJECT PR:PROJECT_TITLE Early Metabolic Shifts in the Sepsis: Insights from Presymptomatic Patients and PR:PROJECT_TITLE In Vivo Models. PR:PROJECT_SUMMARY Metabolomics of human serum to support understanding of early metabolic shift in PR:PROJECT_SUMMARY presymptomatic sepsis patients and further confirmed in in vivo model. PR:INSTITUTE Leibniz Institute for Natural Product Research and Infection Biology Hans Knöll PR:INSTITUTE Institute PR:DEPARTMENT Microbiome Dynamics PR:LAST_NAME XU PR:FIRST_NAME LINLIN PR:ADDRESS Beutenbergstraße 11a, Jena, Thuringia, 07745, Germany PR:EMAIL Lin-Lin.Xu@hki-jena.de PR:PHONE +4936415321265 #STUDY ST:STUDY_TITLE Lipidomics of mice liver to support understanding of early metabolic shift in ST:STUDY_TITLE presymptomatic sepsis patients. (Part11 mice liver lipid) ST:STUDY_SUMMARY Sepsis, a life-threatening organ dysfunction caused by a dysregulated response ST:STUDY_SUMMARY to infection, is a critical medical condition with significant global impact, ST:STUDY_SUMMARY responsible for 48.9 million cases and 11 million deaths annually. Metabolic ST:STUDY_SUMMARY dysregulation in sepsis is a critical determinant of disease outcome, yet most ST:STUDY_SUMMARY studies focus on patients after severe illness onset, comparing septic versus ST:STUDY_SUMMARY non-septic groups or survivors versus non-survivors. To truly understand this ST:STUDY_SUMMARY complex disease, it is essential to investigate early metabolic shifts, ST:STUDY_SUMMARY capturing the transition from simple infection to sepsis. Our untargeted ST:STUDY_SUMMARY lipidome analysis of liver from mice model revealed early septic biomarkers in ST:STUDY_SUMMARY liver. ST:INSTITUTE Leibniz Institute for Natural Product Research and Infection Biology Hans Knöll ST:INSTITUTE Institute ST:DEPARTMENT Microbiome Dynamics ST:LAST_NAME XU ST:FIRST_NAME LINLIN ST:ADDRESS Beutenbergstraße 11a, Jena, Thuringia, 07745, Germany ST:EMAIL Lin-Lin.Xu@hki-jena.de ST:PHONE +4936415321265 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENDER Not applicable #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 Bl6J_23_0194 SA020910 Sample source:Liver | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-026-SA020910_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-026-SA020910_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0200 SA020942 Sample source:Liver | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-025-SA020942_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-025-SA020942_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0204 SA020970 Sample source:Liver | Group:CLP (24h) / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-029-SA020970_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-029-SA020970_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0271 SA021005 Sample source:Liver | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-033-SA021005_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-033-SA021005_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0190 SA020889 Sample source:Liver | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-015-SA020889_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-015-SA020889_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0196 SA020917 Sample source:Liver | Group:Sham / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-020-SA020917_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-020-SA020917_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0272 SA021012 Sample source:Liver | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-012-SA021012_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-012-SA021012_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0269 SA020991 Sample source:Liver | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-022-SA020991_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-022-SA020991_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0198 SA020929 Sample source:Liver | Group:Sham / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-013-SA020929_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-013-SA020929_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0193 SA020903 Sample source:Liver | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-021-SA020903_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-021-SA020903_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0189 SA020882 Sample source:Liver | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-031-SA020882_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-031-SA020882_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0197 SA020924 Sample source:Liver | Group:CLP (24h) / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-010-SA020924_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-010-SA020924_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0270 SA020998 Sample source:Liver | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-032-SA020998_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-032-SA020998_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0273 SA021019 Sample source:Liver | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-011-SA021019_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-011-SA021019_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0202 SA020956 Sample source:Liver | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-027-SA020956_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-027-SA020956_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0268 SA020984 Sample source:Liver | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-017-SA020984_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-017-SA020984_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0192 SA020896 Sample source:Liver | Group:CLP (24h) / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-018-SA020896_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-018-SA020896_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0199 SA020935 Sample source:Liver | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-034-SA020935_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-034-SA020935_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0203 SA020963 Sample source:Liver | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-028-SA020963_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-028-SA020963_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0201 SA020949 Sample source:Liver | Group:Sham / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-014-SA020949_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-014-SA020949_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0267 SA020977 Sample source:Liver | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-019-SA020977_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-019-SA020977_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0274 SA021026 Sample source:Liver | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-024-SA021026_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-024-SA021026_pos.mzML SUBJECT_SAMPLE_FACTORS NA Blank_PB Sample source:blank | Group:Blank RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-045-Blank_PB_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-045-Blank_PB_pos.mzML SUBJECT_SAMPLE_FACTORS NA Blank_004 Sample source:blank | Group:Blank RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-044-Blank_004_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-044-Blank_004_pos.mzML SUBJECT_SAMPLE_FACTORS NA QC_001 Sample source:Liver | Group:QC RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-006-QC_001_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-006-QC_001_pos.mzML SUBJECT_SAMPLE_FACTORS NA QC_005 Sample source:Liver | Group:QC RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-016-QC_005_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-016-QC_005_pos.mzML SUBJECT_SAMPLE_FACTORS NA Blank_001 Sample source:blank | Group:Blank RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-003-Blank_001_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-003-Blank_001_pos.mzML SUBJECT_SAMPLE_FACTORS NA QC_007 Sample source:Liver | Group:QC RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-030-QC_007_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-030-QC_007_pos.mzML SUBJECT_SAMPLE_FACTORS NA Blank_002 Sample source:blank | Group:Blank RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-005-Blank_002_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-005-Blank_002_pos.mzML SUBJECT_SAMPLE_FACTORS NA Blank_003 Sample source:blank | Group:Blank RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-039-Blank_003_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-039-Blank_003_pos.mzML SUBJECT_SAMPLE_FACTORS NA QC_006 Sample source:Liver | Group:QC RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-023-QC_006_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-023-QC_006_pos.mzML SUBJECT_SAMPLE_FACTORS NA QC_008 Sample source:Liver | Group:QC RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-035-QC_008_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-035-QC_008_pos.mzML SUBJECT_SAMPLE_FACTORS NA QC_004 Sample source:Liver | Group:QC RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-009-QC_004_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-009-QC_004_pos.mzML SUBJECT_SAMPLE_FACTORS NA QC_009 Sample source:Liver | Group:QC RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-041-QC_009_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-041-QC_009_pos.mzML #COLLECTION CO:COLLECTION_SUMMARY Mice tissue samples were collected from our in vivo mice model and frozen at -80 CO:COLLECTION_SUMMARY °C. Samples were shipped to MS-OMICS for metabolomic analysis. CO:SAMPLE_TYPE Liver #TREATMENT TR:TREATMENT_SUMMARY Approximately 30% of the cecum was ligated and punctured twice with a 23 Gauge TR:TREATMENT_SUMMARY (G) needle. A small amount of faeces was extruded and the cecum was placed back TR:TREATMENT_SUMMARY into the abdominal cavity. All animals received 40 mL/kg saline s.c. directly TR:TREATMENT_SUMMARY after the procedure and once 25mg/kg s.c. Imipenem/Cilastatin after 6 hours. TR:TREATMENT_SUMMARY This model is associated with a 14-day mortality of 30%, closely mimicking the TR:TREATMENT_SUMMARY clinical situation. Animals were orally gavaged with 500mg/kg 12C-Serin (Sigma) TR:TREATMENT_SUMMARY or 13C-Serin (CLM-1574-H-0.25 Serine-L (13C3 99%13C), Euroisotope, Germany) in TR:TREATMENT_SUMMARY 10mL/kg drinking water or drinking water only (vehicle) 6 and 18 hours after TR:TREATMENT_SUMMARY CLP98,99. After 24 hours, the animals are then perfused with ice cold PBS and TR:TREATMENT_SUMMARY organs were harvested, snap frozen and stored at -80° until further analysis. TR:TREATMENT_SUMMARY Sham animals underwent exactly to the same procedures except for the CLP. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY In the different tissue samples, the pellet from the semipolar extraction were SP:SAMPLEPREP_SUMMARY used to extract lipids as follows. DCM:MeOH (3:1) were added to the pellets, and SP:SAMPLEPREP_SUMMARY the samples were homogenized using a pre-cooled Bead-beater (4 x 60 sec at 30 SP:SAMPLEPREP_SUMMARY Hz), with colling of the blocks between the beading cycles. Subsequently, the SP:SAMPLEPREP_SUMMARY samples were ultrasonicate for 5 mins and centrifuged (5 mins, 1800 RCF, 4 °C). SP:SAMPLEPREP_SUMMARY The supernatant were collected and dried under nitrogen gas. Samples were then SP:SAMPLEPREP_SUMMARY reconstitute with 6x (spleen and WAT) or 3x (heart, liver and kidney) the sample SP:SAMPLEPREP_SUMMARY weight with the reconstitution solvent eluent mix and vortex mixed for 30 sec. SP:SAMPLEPREP_SUMMARY The reconstituted samples were filtrated using SpinX filters by centrifugation SP:SAMPLEPREP_SUMMARY (5 mins, 1800 RCF, 4 °C). All samples were mixed 1: 50 in eluent mix. For serum SP:SAMPLEPREP_SUMMARY samples, an alliqoute of the serum samples are mixed with extraction solvent SP:SAMPLEPREP_SUMMARY (0.1 M BHT in isopropanol with stable isotope labelled internal standard) in a SP:SAMPLEPREP_SUMMARY Spin-X® filter. The filters were vortex-mixed for 60 sec and left at room SP:SAMPLEPREP_SUMMARY temperature for 10 mins before placing in -20 °C Freezer overnight. The SP:SAMPLEPREP_SUMMARY following day samples were left at room temperature for 30 mins before SP:SAMPLEPREP_SUMMARY centrifuging (1800g /4°C/2 min). The filtrate were mixed with eluent mix 1:3. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Waters ACQUITY UPLC CSH C18 (100 x 2.1mm,1.7um) CH:SOLVENT_A 60% Acetonitrile/40% water; 10 mM ammonium formate; 0.1% formic acid CH:SOLVENT_B 90% Isopropanol/10% acetonitrile; 10 mM ammonium formate; 0.1% formic acid CH:FLOW_GRADIENT 0-2 min: 40 % B, 2.1 min 50% B, 12 min 54% B, 12.1 min 70% B, 18-20 min 99 % B, CH:FLOW_GRADIENT 20.1-22 min 40% B CH:FLOW_RATE 0.4mL/min CH:COLUMN_TEMPERATURE 55 CH:METHODS_FILENAME Doneanu_etal.pdf #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME MS-Omics, Denmark AN:ANALYSIS_PROTOCOL_FILE Doneanu_etal.pdf #MS MS:INSTRUMENT_NAME Orbitrap Exploris 240 MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Peak areas were extracted using Compound Discoverer 3.2 (Thermo Scientific) and MS:MS_COMMENTS Skyline 21 (MacCoss Lab Software) . Compound annotations were performed against MS:MS_COMMENTS the mzCloud (Thermo Scientific) MSMS library, the Human Metabolome Database 4.0 MS:MS_COMMENTS , and the MS-Omics lipid library covering 17 classes (CerP, DG, DGDG, Fatty MS:MS_COMMENTS acids, LysoPC, LysoPE, MG, PA, PC, PE, PG, PI, Plasmenyl-PC, Plasmenyl-PE, PS, MS:MS_COMMENTS SM and TG). Identification of compounds were performed at four levels; Level 1: MS:MS_COMMENTS identification by retention times (compared against in-house authentic MS:MS_COMMENTS standards), accurate mass (with an accepted deviation of 3 ppm), and MS/MS MS:MS_COMMENTS spectra, Level 2a: identification by retention times (compared against in-house MS:MS_COMMENTS authentic standards and lipid class behaviour), accurate mass (with an accepted MS:MS_COMMENTS deviation of 3ppm). Level 2b: identification by accurate mass (with an accepted MS:MS_COMMENTS deviation of 3 ppm), and MS/MS spectra, Level 3: identification by accurate mass MS:MS_COMMENTS alone (with an accepted deviation of 3 ppm). Lipid annotations were curated MS:MS_COMMENTS manually by comparing retention time behaviour over the number of tail chain MS:MS_COMMENTS carbons and double bonds as annotated. The data have been normalized to the QC MS:MS_COMMENTS samples to remove systematic drift over the analysis sequence. The normalization MS:MS_COMMENTS is performed using linear regression for the QC’s within each analytical batch MS:MS_COMMENTS with signal = a*injection number – b. Each value is then normalized with: MS:MS_COMMENTS normSignal = average(all QC samples)*(signal – injection number*a)/b. This is MS:MS_COMMENTS done independently for each compound. MS:MS_RESULTS_FILE ST003466_AN005698_Results.txt UNITS:Normalized peak area Has m/z:Neutral masses Has RT:Yes RT units:Minutes #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Normalized peak area MS_METABOLITE_DATA_START Samples SA020882 SA020889 SA020896 SA020903 SA020910 SA020917 SA020924 SA020929 SA020935 SA020942 SA020949 SA020956 SA020963 SA020970 SA020977 SA020984 SA020991 SA020998 SA021005 SA021012 SA021019 SA021026 Factors Sample source:Liver | Group:CLP (24h) / 13C-Serin Sample source:Liver | Group:CLP (24h) / 13C-Serin Sample source:Liver | Group:CLP (24h) / Vehicle Sample source:Liver | Group:Sham / 13C-Serin Sample source:Liver | Group:Sham / 13C-Serin Sample source:Liver | Group:Sham / Vehicle Sample source:Liver | Group:CLP (24h) / Vehicle Sample source:Liver | Group:Sham / Vehicle Sample source:Liver | Group:CLP (24h) / 13C-Serin Sample source:Liver | Group:CLP (24h) / 13C-Serin Sample source:Liver | Group:Sham / Vehicle Sample source:Liver | Group:Sham / 13C-Serin Sample source:Liver | Group:Sham / 13C-Serin Sample source:Liver | Group:CLP (24h) / Vehicle Sample source:Liver | Group:CLP (24h) / 12C-Serin Sample source:Liver | Group:CLP (24h) / 12C-Serin Sample source:Liver | Group:Sham / 12C-Serin Sample source:Liver | Group:Sham / 12C-Serin Sample source:Liver | Group:Sham / 12C-Serin Sample source:Liver | Group:Sham / 12C-Serin Sample source:Liver | Group:CLP (24h) / 12C-Serin Sample source:Liver | Group:CLP (24h) / 12C-Serin Cer 18:0;2O/22:1 606573.860413894 1594029.07351524 2595581.09791372 207832.237781163 146160.164961013 421106.75738868 7429609.1654905 675368.229575843 4582170.72337039 5174168.31225728 1861.7630943121464 447934.471220523 184398.433592852 3177256.03834568 4979345.70638275 3478186.14487761 904226.67102129 484316.262062845 466121.528492984 696425.203070186 7321412.29199507 19355755.8913963 CL 16:0/18:2/18:1/18:2 641248.720386714 295750.425972069 265288.467400807 1052316.84468089 1588753.08467788 1274205.54029237 224442.670947515 887884.714188925 33477.3979790003 323807.334711323 276388.104305968 2306417.42302083 224628.003684059 1337226.50252062 1125514.62005299 1936112.61088421 294939.192069479 255141.690930736 458336.340966555 501086.071511485 816675.908238047 852404.435711841 CL 16:1/18:1/18:2/18:2 7702636.85045271 7947959.38472098 5292090.52760373 15097213.3420306 25236397.5789461 18074025.5849787 6163594.83041346 11634888.3253241 4537679.97214018 5708748.64979136 4685329.5579843 28198304.2306841 5274892.73785534 14599292.7362018 13621462.1157315 26365796.3929082 6727326.71985385 6546295.18901081 7682566.60208187 9955568.3255223 10699657.3819579 13386287.8698628 CL 16:1/18:2/16:1/18:2 413969.415923761 410678.621828786 266276.00345186703 932993.061786803 1572397.29348122 1082162.17845159 427808.429007192 741012.26371588 183513.697607901 322716.478689501 305119.13405794 1785752.3676348 364748.936750493 829535.433145655 1161173.11949659 1940496.57543186 686506.237788391 574863.043391886 673802.765187109 952203.130174396 1010900.74142716 1265428.20257832 CL 16:1/18:2/18:2/18:2 17553291.3604736 25770576.5825571 15313420.5549225 40453172.705988 81695557.9267355 50085795.0916094 24646674.7978325 37582889.4202177 12869810.1945559 14529839.9836133 12446501.900455 92089077.6931826 18961883.5064519 46213794.9513704 38862294.5765708 63709464.6022552 20534925.5700234 20056398.8015599 18736378.7969107 32939850.1423862 32655859.2876664 32262125.1121612 CL 18:1/18:2/18:1/18:2 8174509.00373953 9028219.44159838 5904169.31607258 17471476.240513 22605493.4511466 18879311.8957536 6175538.51812107 11387754.7207851 4753150.58937992 6176836.60744681 4584216.2178123 30951839.1392095 6041365.07400167 19096710.133535 8822063.64229486 16999311.6408246 4204893.32397905 4423661.75624956 5159021.60186656 5188469.31765517 7565416.22326827 9463339.97390155 CL 18:1/18:2/18:1/20:3 361886.200083229 625969.974421561 447399.73188059 802943.807143099 1279006.77856395 796034.808838746 488785.660800739 552064.726863794 260638.815247081 292167.300927794 140732.697300004 1161107.59357007 504533.006746328 828221.212928701 317877.7448159 605726.039478744 92441.5324930096 165044.780346843 120394.86843537 178459.187484358 252818.632591534 288191.019005168 CL 18:1/20:3/18:2/18:2 1196500.09420156 1705185.28991606 1748593.85167458 2328056.74708552 4001951.66769985 2607235.73071674 1509777.09166325 1842768.16001163 1304597.90130911 1074571.46687274 912515.995518518 3387438.43974288 1764133.9592692 2333972.13457315 1610405.6291354 2577307.70853169 790147.45307387 906588.222334969 824735.133677521 942015.394384334 1323233.76776055 1274807.84213141 CL 18:2/18:2/18:2/20:3 4625549.23040797 5359676.0118214 4036928.95671193 8360167.12485893 12819813.1521604 8178804.07760272 3958091.20163692 7165955.49732147 3018959.86355408 3649821.55180969 3070581.78464394 16621479.5521324 4652226.29432729 7768980.00813771 8547651.50343388 13125861.1523204 4546282.87844631 4420450.99372422 3955278.54093629 5632483.14562841 6493712.7092643 6574401.33099745 CL 18:2/18:2/18:2/20:4 584010.152460205 832493.925740231 845975.410907578 833911.487351234 2246254.87600261 1160776.67934678 939105.942192623 1035214.08790158 454348.694510572 467928.951662159 441670.469442227 1429820.68955634 760574.604565969 712523.317789352 897487.576115231 1123275.98856108 415664.559834081 518729.114944321 414462.680846065 645970.807516542 746538.895762813 613231.839039266 CL 18:2/18:2/18:2/20:5 6855254.61040748 10675639.1966418 8191488.48644465 13767051.2342057 18306720.0531084 17290627.423092 9716229.6319671 12450734.303091 8121483.223834 7055489.38689572 5563511.51493373 18501159.3383108 10978652.3092392 13588961.8217182 10994916.7970087 15390953.9225133 6619106.98882876 7753206.33028835 6086472.43847384 9022418.82446013 9863990.71980698 7975241.67526994 CL 18:2/18:2/18:2/22:6 313294.070882619 386955.965185048 378747.981394656 568497.16776603 1919979.65239029 654455.947550848 372708.654695722 616281.142414497 277421.716154242 310063.415066858 240769.141481231 834018.442670953 415896.974865162 620446.303960055 524161.495413359 671403.399575691 250838.41089839 357152.071088563 304641.582771144 276988.167135873 339813.046703765 348435.27480859 Docosahexaenoic Acid 12386856.5743739 9925269.08707184 7056222.28371383 7637322.06703001 25665314.4256567 4308972.45398007 6512740.46744387 10793221.20471 13528860.5042821 4092623.05971424 5399151.16262355 3618047.19070475 5568327.57150705 22541875.0261263 2478051.47940482 4802155.87247182 4217007.1779369 4334162.42511556 4484642.62226343 3772899.23510648 2934062.65905996 5616948.55023822 LPE 16:1 677534.456825107 5407184.16541823 1195973.47721145 405737.29104806 1189542.63845432 355449.061797713 4153286.16138795 1119696.54553085 3430680.89946105 326706.807950101 3875035.45418917 746754.14822575 414480.355306999 1968747.13155851 1757530.82636889 2124893.80109355 3094937.20431942 2943584.24612573 5157983.32969284 3223819.55285334 2293477.24555919 4465747.18919976 LPE 17:0 2512077.47346466 1570764.70645469 1702048.80711982 1524103.9163388 814812.309038054 1087891.61130808 1378359.88569152 1784185.59429455 1699205.90806223 869349.084628551 2155435.87154726 905851.299418919 849202.308201647 1361504.1890515 676000.362077345 896244.780930492 1073353.06561213 1335804.65037639 1857761.15396414 1048606.54523347 1123228.81883477 1874716.24002043 PE 17:0/20:4 35893633.0417483 19895663.8011201 21687929.5713023 22301411.8264191 20978920.1358093 23623556.1203743 26551296.4705577 31241601.2181946 23444806.4928952 19196125.2406924 26086831.4854362 18559304.8512663 21229095.2551592 20781415.8247836 24314113.9387518 18794276.2176259 21046201.6845201 24257644.4296566 21919412.302751 22497296.074343 29935744.7974822 22626372.2333512 PE 17:1/17:2 39689259.6780858 3401366.89175039 24847921.266555 16058143.0115679 97236491.1897335 13964433.9415979 41112564.325635 279426211.776771 171975532.919813 16868257.5291395 70113061.8955918 29829354.1180189 20336655.4579879 170903029.385609 597701453.488847 379351376.344678 308921621.998068 224345746.45848 94618081.0184003 313523144.925884 625139762.49643 548211162.394891 PE 18:2/18:3 62456747.4004049 46550004.6475443 60643898.5031273 44058456.8355193 21540172.3078377 54882812.8934046 118527962.29202 72235239.6478666 69863685.3487072 72396649.944219 118445983.957081 48228928.4675917 43043264.3319888 48332127.0890371 91022249.8263915 66308432.699559 123591614.566504 82825999.6550739 101792249.850446 105556908.85503 72746650.6925573 136003918.162513 PE 18:2/20:5 152926138.685833 97302106.6694875 158283797.42723 98678903.2535273 107393594.06779 193177611.728604 295216431.830211 303172118.913736 141015813.797669 130807977.764828 465295522.233901 155489751.692681 136939468.121322 123321097.260525 286775490.527628 196744984.617358 462870932.462555 455462290.116273 586686191.861174 489835146.223081 284610965.798591 288237846.464391 PE 19:1/20:5 103762317.045254 67221009.2031381 41254583.1760953 72660758.5570671 49308600.8567968 49442698.8333689 75898015.915891 94394166.226825 43532168.8147251 41181792.1716945 51353046.0052634 46913685.1552326 59600801.8346464 68480044.3086223 50372701.4658847 39341941.0910625 36097690.1025742 35278312.0639849 32180426.3722041 36191672.1252254 59299761.8786331 45947816.1663692 PE 20:1/22:6 48439031.9796103 41593456.8267852 37017477.2283616 29810212.8591988 25203545.4211319 39747696.8391545 50768410.7146111 54272830.9024109 43484442.9492765 35516359.5176731 39670812.245893 22676954.0642716 37760992.6764119 24793114.1582717 32060909.1730075 30035940.0367537 49574503.2088256 46000908.5962439 47472910.5921587 47417045.0621052 34910335.2872712 41273096.3093903 PE 20:2/22:6 25646713.0192661 9965099.2068491 17380036.8527532 6285513.5011236 5454986.29255008 13926712.5241104 10226514.0724364 8882344.31871659 19745432.0946096 18057460.7720191 12441911.2292312 4639098.74836543 5130382.44043566 7991023.17046544 20000408.6307196 20513010.190307 22586813.3872299 16181175.5067853 12242640.6008597 21506659.8042247 27551986.6727672 23698347.8077268 PE 21:2/20:4 27403842.1781391 25878954.3765085 3663544.82044064 24019284.2440358 14771389.6368438 4638465.7619612 5691982.37696005 11611102.1856846 4509745.96316208 3224498.97299264 1967650.82632005 6311245.60978627 6780482.39762267 19653975.8744361 2611372.04930219 2354214.26276399 3305256.60507049 2713261.80461865 2291334.24370939 2260038.01582778 2897830.84619987 1992019.41928667 PE 22:6/22:6 3819283.48067838 2613975.87940883 1402780.85669063 999583.580101554 721041.736527134 1339428.29033357 3699296.62657597 1353506.52678306 2448883.90219944 2051840.96245605 1269312.03060412 79365.5246668651 2580445.58019675 459653.027118675 1944258.15361749 1127672.48069875 2283509.4377203 1597444.445216 672598.482584891 1846636.32842687 1497389.11442921 687124.628687735 PE O-16:1/18:2 7325644.82221729 5123611.64305207 4614506.80665983 5091381.71657419 9499992.44711441 5866971.70416834 13805393.3060669 7619055.56271411 5983036.74121376 3276361.3121285 2220534.79207763 5729827.65808573 6235642.27684731 9397227.33055127 4840250.98038068 4463972.90857579 5659395.81945275 4022557.09879973 3455242.51258638 3552293.16250276 2585116.3448329 1856657.61845672 PE O-16:1/22:4 45446548.8380536 27746473.8053878 33213899.0224379 37876112.7126156 29502116.7372991 28415642.1490426 50233341.1318693 49548600.4569493 33016496.594128 44268355.3636481 65222165.5028519 39915310.1438487 32653717.2258184 35184462.6417692 34501369.7434862 42104350.1677661 46169704.8579221 50530491.1116114 53741633.6667395 50607304.7720017 55718018.2078641 57098861.2652048 PE O-18:1/18:1 915621.850795993 3978809.17850765 2526845.40056754 1720757.79818679 5480985.64311387 3223863.12759355 5642319.45185402 3455684.01827903 1433516.12845162 505403.389361927 428981.477180218 2258626.75866764 2627011.42590305 1702193.86984015 971579.422589272 1413011.96706561 951298.97777998 508771.750173437 3819.024552416522 1102857.8269446 924671.482880682 1286287.92840082 PE O-18:1/22:6 65065402.6879344 73164500.0840431 39515829.4758213 54124011.5625775 60802604.978831 55239654.9629657 76939368.4240481 68349575.9671721 41187538.0559271 32366882.6779668 42808373.9987241 40883280.4155791 57056913.0776102 33662835.1174683 27803818.8053889 25944776.9505423 36814727.9432676 31643702.3400941 31109092.7997014 29835893.7186904 31201578.3368687 32291074.464841 PG 18:1/18:2 190829630.458417 69829219.340626 108791853.487992 94755412.8475936 79092392.7337646 134306415.08073 254315847.414424 323047433.604747 112952517.928529 79688234.2934784 308559752.454644 180271108.422323 151878884.128847 166460121.768249 564882983.954306 380543050.680757 329127384.956454 263977541.860065 317924322.226385 276400850.156041 707436697.953773 354678173.282438 PG 18:1/20:4 50417581.6409698 26477971.8734827 40641839.0556011 27041051.3751169 25874823.2545796 47707676.5266707 4605902.07860943 67680938.3018347 34503505.4876156 31003109.0843855 120146140.016968 24856850.884056 3053673.96510512 26447821.6176647 57066200.6278419 3809636.37986457 87731698.8839689 88325400.3601999 104344526.651559 85905032.2426448 53288101.739585 53764083.068179 PG 18:1/22:6 32449469.0214556 19473660.8192982 10318542.3822894 25091548.2349619 29479392.116629 28823728.7774301 61091879.2205204 44948221.0262428 30895387.2021879 20240966.7775421 36702805.7579482 13193088.0576697 16218953.6385446 10703580.1357052 35261875.5868596 12595547.0033623 30525805.9202708 55795319.2376381 41892056.5217296 51869306.2230561 32791265.5415549 13177810.1203512 PG 18:2/18:2 36707975.5456703 24074072.1014937 27417725.3988454 27193058.911947 25758941.9355429 33180803.2406826 51764070.2419565 47364842.7540672 28719412.2601354 25955944.6718881 58054081.2977347 26432244.651146 26914632.5624383 21683251.5846221 27512879.5926681 21299038.9544654 43839512.4792398 48743114.5358804 62064028.5705089 47977232.0203972 25732973.3437148 31019234.2578507 PG 18:2/20:4 5433699.5125672 1568179.82757138 2393849.26136773 3234735.73727444 5120166.67282389 2155167.1436073 4190352.34598816 6245443.04092087 2845392.9919617 2205442.7281371 3074258.76851634 1792191.21074802 2273871.42879777 2927165.49564795 5178702.8869923605 3804096.41072409 4030774.04931041 4198281.20415401 3012717.7543693 3430146.04502887 6159750.26932788 4138839.04881567 PG 18:2/22:6 40026260.9925663 15602704.1940586 10652704.978242 30763626.5655877 40941266.1248692 26348234.8723688 26172703.9314211 41997223.5305807 18970511.2419475 13312492.154132 15886913.3417533 17513909.4331254 21269963.060307 24767502.9989595 22499090.5625763 21807970.8752563 27078251.3900696 35853996.9545709 20036311.9978941 26764460.9648733 23868656.2885476 15513728.120301 PG 18:3/22:6 125446.080868822 43929.1194968057 41428.7181102887 78941.9966062974 221961.83386033 169185.865618912 143651.731161143 300903.612867408 56502.242540496 37318.569705122 374653.494039299 207469.737725253 119745.701415795 90899.5653505363 462504.222065332 296529.463367492 463346.598678364 568023.831266486 303644.899710548 365283.661845358 315478.770699565 262328.61469741 PG 22:5/22:6 736804.968811267 618226.254476834 320064.185303239 829307.36473181 391130.417824075 720092.646040363 737051.281080618 1084815.75419391 588271.281943135 474232.075664915 633152.611614868 301641.155203644 541010.93853055 292356.185918589 236748.280257871 282993.283583418 916153.488738752 1007689.29089628 602608.753856871 970467.609608146 182666.192022725 246007.5101397 PG 22:6/22:6 19614837.6655087 67208777.4177855 29392249.7744234 36066083.0788766 26762244.3867638 42177487.7188074 57754375.2959493 51635983.4385946 47863910.5314161 31133571.848871 20963233.9901487 6687092.22743588 47302242.4935917 8560268.43957666 8553366.45120246 11294608.7902486 46227324.4464949 49658137.9267658 14933310.2692974 42257168.4913035 8327888.15954129 8272983.46062443 PI 16:0/18:2 10909210.2177973 18466637.4093054 25513996.0786417 7625992.02368227 16721061.3807315 15938699.8339723 25806558.1688967 51299947.5216942 35565898.0548956 38713096.95641 22045340.0459784 24570543.8787434 26507506.6971506 32634992.3898161 78335367.376412 78646934.0453258 25101741.1364397 22315169.2101552 27679345.9292263 29519975.4320414 85979553.9757758 98181647.7498868 PI 16:0/22:6 4380854.82706731 8058906.46852876 8113890.77007027 3579993.96525794 3729286.0822101 7981071.02406552 10194838.5957196 9579571.79452287 8698481.83341443 8772878.97263647 8180963.2793675 5919461.17963642 5984251.47868916 5959787.82987062 8468965.44066568 8232864.08500296 6783893.07667232 7468790.80625506 7917220.85770178 9733369.41494399 8239457.18923418 10900071.2431113 PI 17:0/20:4 13130261.9590304 7612133.48340062 6626482.28752711 9620924.54500948 10460044.8104935 10910864.4151259 6316735.87648728 14255268.6744545 4742405.87950316 6221789.21214031 6146215.08175642 7365293.53812289 6533496.78853982 11906789.1991347 14626804.9253913 14867755.2260931 4554113.90563257 5326156.24082924 4223381.77282094 5739164.82797701 15380656.5933515 7669188.33928147 PI 18:0/18:2 6518596.23381854 15622295.2079162 13230917.5913473 20703008.2892611 34735008.5443082 41164838.3763577 19770357.0281853 49324310.5973129 18496394.3409067 14858301.0603733 12599574.6175995 19002578.3077505 14185210.2416218 52976217.7483859 73059765.0493985 74174354.1422689 25439101.3518049 16446120.9918265 22610833.4182881 38489622.3698184 127648660.421123 113571707.095965 PI 18:0/20:3 12696864.002314 13557198.771187 22958495.0476082 10728942.3044739 32521428.0918397 76849068.2174145 35939882.7409642 30867161.6422559 24629273.3060611 25373756.1499649 40699682.5728018 38829067.3834953 17150156.5692591 13844788.9275165 40057227.8600858 52564506.653201 72446486.518029 59668632.962582 63917458.6015379 69826637.3008558 56672727.7288418 87787092.4593821 PI 18:0/22:4 608952.593462207 821341.916359301 881141.835253122 701788.058708807 1804219.01171617 1800322.9263741 1410404.39948736 1360146.15698814 873449.058606778 1172547.92947877 1519217.16953195 974039.849982623 868016.090022508 795076.125287864 1135983.83072003 1421650.17436169 1350459.17590129 1201609.29149804 1244910.98285357 1521080.89494404 1257082.85944103 1854336.08034558 PI 18:1/20:4 148594009.891541 42858842.0931934 74674499.3175268 37099025.6893689 61075278.4184641 94312982.1545331 77051642.1572013 116351673.32176 89758342.2856966 48667104.3384504 173632331.77049 54954292.8370324 56892215.2148723 68803602.3676411 187203351.479571 190764791.951164 118220141.310254 135116012.19324 111687372.727323 151383361.032591 158486939.609208 96799814.3732186 PI 18:2/20:4 2935235.57879522 1025854.35986075 1660511.94348966 814832.695738014 1175579.65227636 5049876.20150203 1237576.31811474 3012403.17463208 1604473.67900433 1070410.6526714 2760454.34633441 669815.812895559 940685.9486346 1346064.31379836 5130399.21429916 5005416.20796551 3211335.36065944 4246595.22461077 2352541.91726894 3979837.66962212 4460042.88357488 2244699.85440359 PI 19:0/20:4 11443978.7462989 10919994.2899631 6445707.52804934 15630129.7646481 16565847.1915505 14024959.4942535 5181237.00769673 17930684.1441208 4611682.7351576 4650597.41638686 4521205.21368018 8393645.48989392 8371554.46086648 10917845.1596474 6311501.62941343 7881303.02019971 3021648.83757782 3582856.78585059 3946830.19525924 6138406.43441667 8587826.13533331 5206456.01853512 PS 19:2/19:2 152006631.301588 225643380.962712 246991376.993113 149033722.698099 163789563.128199 228026608.648231 322858401.488342 313147929.676022 313258625.15195 305315572.563049 192405497.159887 234669324.525369 195667632.843166 218818705.491382 269079327.499768 263450959.237547 233240149.975425 252569202.746651 214109263.887208 282169818.526614 286047375.302113 341649498.069095 CL 72:9 658256.912645775 1028964.78707974 830873.26945522 1352204.29431439 2311366.54621273 1602786.43247988 857307.994581492 1184863.44317678 622509.050362468 487957.180451694 512265.86184037 2219750.87003309 911024.796154681 1229033.65906423 1282856.09127532 1899069.2920947 696682.667412569 895573.224916707 684858.80250767 893585.605944891 951947.268316396 744995.466191228 FA 20:4 3289540.51774364 4953884.53920056 6994735.01611855 2166286.47887372 8268519.87652003 3084263.61506383 4749682.11686306 7022323.65099807 8457354.89057457 3063028.20457198 4373100.82473165 1360258.5727014 3866133.78544849 4904322.47408571 1717569.92591017 2111596.00665857 3565620.66354253 4711605.77521708 5364834.81090596 4180557.2830493 1657494.74740728 2722420.04498602 LPE 20:0 571953.868657386 924627.790085854 924228.283321423 400093.95874154 563071.041389918 594931.100921648 857021.014463919 632492.593200583 727147.699888852 896592.746734808 766287.501663169 279064.973785222 266475.954805938 418722.249134014 196920.965862393 140574.072131204 767542.449377995 738943.3979094 900558.973325217 541262.772793249 221235.637023279 885573.680995171 Daidzein 2168.9076118236203 526099.14164543 1329421.07867725 2942.3161624631907 1764.3039193684094 1193943.08909739 1954623.66923382 2998.535074996912 331305.035303813 1156570.68517077 82442.0194216248 35153.4953212551 954752.911868241 230.99743504420545 569.6442849583105 2086.5764702877304 435829.174361319 1400777.44815445 564005.730104321 1859194.51765219 98829.4552911994 3349.414610987115 Genistein 2733.3189012350613 988352.062323971 1809814.17049923 2370.3930532593536 2480.4856934829995 1631129.18874345 2379067.61959306 2199.7791146724876 505177.585730159 1383526.00272547 105640.511799727 2086.464906524384 1116174.90022304 1572.442351083386 2107.383488049457 294.3338087447804 437274.440732088 1669358.56559852 637204.834905286 2091815.74875047 65306.1723624282 51737.6926615339 LPI 18:0 5199429.5144155 2734467.81538454 4993112.57828917 2632317.28006181 1947235.84519766 2162522.99585155 4128220.98758499 6015992.44391001 4563367.34443818 2693992.80741137 4223890.96494093 1030354.72560914 3988166.73973541 1680640.71625282 1732220.54849377 1654041.19847249 3480753.44456886 2987320.44856869 3346653.62571953 2115525.68026724 2679139.98048239 9448142.83215026 SL 16:0;O/16:0 719381.069093877 404669.558485156 205610.359136268 647724.079650687 383566.571614764 545928.867879363 575027.340050188 723727.049515483 543934.291990005 604131.535749962 588979.576882282 446845.733757387 554348.000395155 496828.693376117 969970.284622917 781771.133363823 924093.469645618 824635.132738146 980499.490072556 920237.357413877 1305585.74024076 747303.147436036 SL 17:0;O/14:0 688876.902901873 467097.006925817 211537.639391673 460161.072923444 707965.319840799 436642.217499785 487114.611521443 631508.201380803 534486.629577599 604262.112089766 693544.615264956 222621.044469705 359836.27009972 373021.697887777 763317.03489066 726537.431947161 967163.246796816 965158.769256211 1179617.79352166 845619.20703883 1279734.97609252 703647.146150726 SL 17:0;O/15:0_1 1981947.72577753 1122986.92742682 440368.648790476 1583627.88396591 1321989.70328368 1217339.57532955 1203621.18609935 1370618.06207998 1271640.13779831 1323758.43373526 1595732.28444965 939990.552831677 1260125.2822681 1032874.90172159 1742042.01775587 1469412.06041869 2045424.55452569 1857522.81915671 2105450.9642137 1814529.66436217 2494062.9720025 1369664.26204144 SL 17:0;O/15:0_2 3622857.99188636 2150985.13942366 1225436.19546819 2831435.74902277 2704657.01074003 2219775.43282699 2209342.83072597 3020496.29693268 2306924.45998077 2591901.72715197 3477045.6852031 1708504.98965868 2475868.45743026 1776660.80381825 3924673.08574918 3380311.40224384 4467753.47563498 4842202.91407551 5866359.25478902 4025155.08625394 5163250.4811378 3467919.91255922 SL 17:0;O/16:0 6124222.41305475 3248515.95286731 1688421.73806063 4588667.14506992 3552662.54130152 3977218.95063889 3739577.27333637 5146357.20552296 3899222.209621 3765792.80380035 5504730.96580909 3235581.15961974 3147178.11613559 3176777.58221178 5806252.90216241 5393284.50548255 6687147.99163296 6585979.96895474 7863339.73206533 6497327.33524053 8011397.02299048 5173888.08805419 SL 17:0;O/16:0;O_1 5927285.90077942 2971636.38024681 1875893.18377466 4395429.30765569 6679306.28842619 3471652.27413984 4202805.37394954 4653677.33109207 4149112.14457415 4011442.70464382 5180224.57986525 3102698.94654146 2913980.69866421 4469054.04237434 5690742.9232196 5261470.5892447 7379001.31421559 7220388.30934431 8453346.17796122 6166020.83588063 7590845.69483154 5304429.97358661 SL 17:0;O/16:0;O_2 1339932.91782216 699933.495621231 319148.105507095 922887.799783142 849124.376296402 871530.383266529 1002041.71677768 1091056.5990076 959186.073334262 1021230.54093308 899046.356397712 764072.564759921 916412.51720381 665069.800909163 1539078.95526364 825719.68024421 1400125.07240008 1059168.6943743 1686543.62269553 1299100.64020957 1642294.35461632 1231199.18306965 SL 17:0;O/16:1;O 1513610.1750408 1001187.50886082 376380.093814294 1363998.88044093 879309.470674385 1212025.7861984 1140084.89813907 1761690.82306676 942516.252993943 1206972.93966249 1080226.21674005 510132.286413 1030792.42348218 429212.062182613 1377249.74238686 1189267.5773177799 1441243.4169631 1444511.29298559 2013955.43642099 1346463.17210632 1691502.98103916 998602.530336052 SL 17:0;O/17:0;O_1 5116186.6951418 3007806.57659195 1696207.71327359 4162781.46235341 4081134.56256033 3531132.06303488 4076294.3408015 4666473.80407547 3936116.20123564 3642137.24998762 4081649.93334923 3039190.58488372 3218358.25749495 2933837.76879799 6287059.41581619 5001975.26762498 6453650.32267332 6334304.01333166 7011805.55798982 5445298.62848203 7048696.85132064 4958858.34194533 SL 17:0;O/17:0;O_2 1907921.60333849 1091953.41329829 548172.752567515 1489250.77407429 795480.772933467 1434169.4119529 1304250.64366767 1722348.76567067 1587849.97723523 1363253.91686604 1627655.36039071 1091975.6123685 1200955.34067091 1044593.1105054 2171901.09220335 1561564.45461369 2075402.95045047 2046400.32178002 2099758.25097558 2014731.00246466 2784223.39923074 1803947.2459509 SL 18:0;O/16:0;O 1903406.39646068 821385.49887138 352382.983862827 1332236.83493843 749733.298365349 1174872.42871332 1041554.07329126 1890177.69481159 1207612.23872385 1172956.99354833 939115.718509686 1181422.83007245 982876.827587701 1057499.44816686 2905432.19916344 2337147.0449821 2343155.14303498 1757830.83242094 2420356.21391067 2321778.59416702 3372989.42343923 2232137.3234686 ST 27:1;O;S 997822.60042462 2724436.67685155 2081321.37163408 2666553.27577184 3307846.2596559 2992682.00046767 2168551.05896157 3746005.45319495 1493325.03302421 2132093.74628879 1996961.49391902 1679652.88669375 2920488.03013871 1110487.67181099 1123355.42028459 1156471.29916726 2791884.30694025 2504397.71740888 2768470.44350854 3321226.51272753 1695973.00615599 2033252.25863729 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Neutral_masses Retention_time Cer 18:0;2O/22:1 667.61128 14.031 CL 16:0/18:2/18:1/18:2 1426.98684 15.641 CL 16:1/18:1/18:2/18:2 1424.9719 15.403 CL 16:1/18:2/16:1/18:2 1396.94068 15.124 CL 16:1/18:2/18:2/18:2 1422.95664 15.173 CL 18:1/18:2/18:1/18:2 1453.00335 15.656 CL 18:1/18:2/18:1/20:3 1479.01932 15.69 CL 18:1/20:3/18:2/18:2 1477.00213 15.474 CL 18:2/18:2/18:2/20:3 1474.98756 15.275 CL 18:2/18:2/18:2/20:4 1472.96912 15.151 CL 18:2/18:2/18:2/20:5 1470.95387 15.21 CL 18:2/18:2/18:2/22:6 1496.97102 15.053 Docosahexaenoic Acid 328.24022 2.025 LPE 16:1 451.26984 1.089 LPE 17:0 467.30122 1.669 PE 17:0/20:4 753.53048 9.06 PE 17:1/17:2 713.4994 6.38 PE 18:2/18:3 737.49936 6.55 PE 18:2/20:5 761.4993 5.383 PE 19:1/20:5 777.53066 8.413 PE 20:1/22:6 817.561 9.807 PE 20:2/22:6 815.54631 7.834 PE 21:2/20:4 805.56136 11.204 PE 22:6/22:6 835.5149 5.337 PE O-16:1/18:2 699.51984 9.372 PE O-16:1/22:4 751.55141 10.971 PE O-18:1/18:1 729.56728 13.524 PE O-18:1/22:6 775.55164 10.998 PG 18:1/18:2 772.52473 5.322 PG 18:1/20:4 796.52508 5.134 PG 18:1/22:6 820.5249 4.837 PG 18:2/18:2 770.50957 5.181 PG 18:2/20:4 794.50948 4.268 PG 18:2/22:6 818.50947 4.044 PG 18:3/22:6 816.4938 3.492 PG 22:5/22:6 868.52463 3.997 PG 22:6/22:6 866.50926 3.727 PI 16:0/18:2 834.52502 5.704 PI 16:0/22:6 882.52537 5.17 PI 17:0/20:4 872.54079 6.309 PI 18:0/18:2 862.55676 7.499 PI 18:0/20:3 888.57206 8.094 PI 18:0/22:4 914.58855 8.813 PI 18:1/20:4 884.54099 5.684 PI 18:2/20:4 882.5253 4.664 PI 19:0/20:4 900.57212 8.325 PS 19:2/19:2 811.53653 7.522 CL 72:9 1446.95656 15.001 FA 20:4 304.24017 2.206 LPE 20:0 509.34763 1.903 Daidzein 254.0579 0.617 Genistein 270.05281 0.639 LPI 18:0 600.32715 1.443 SL 16:0;O/16:0 575.45807 4.646 SL 17:0;O/14:0 561.44239 3.971 SL 17:0;O/15:0_1 575.45814 4.488 SL 17:0;O/15:0_2 575.45817 4.34 SL 17:0;O/16:0 589.47388 5.109 SL 17:0;O/16:0;O_1 605.46879 4.098 SL 17:0;O/16:0;O_2 605.46881 4.23 SL 17:0;O/16:1;O 603.45299 3.967 SL 17:0;O/17:0;O_1 619.48443 4.485 SL 17:0;O/17:0;O_2 619.48446 4.641 SL 18:0;O/16:0;O 619.48419 4.804 ST 27:1;O;S 466.31144 2.679 METABOLITES_END #END