#METABOLOMICS WORKBENCH Lxu_20240905_042933 DATATRACK_ID:5170 STUDY_ID:ST003465 ANALYSIS_ID:AN005696 PROJECT_ID:PR002122 VERSION 1 CREATED_ON September 5, 2024, 7:35 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 kidney to support understanding of early metabolic shift in ST:STUDY_TITLE presymptomatic sepsis patients. (Part10 mice kidney 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 kidney from mice model revealed early septic biomarkers in ST:STUDY_SUMMARY kidney. 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_0196 SA020916 Sample source:Kidney | Group:Sham / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-021-SA020916_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-021-SA020916_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0203 SA020962 Sample source:Kidney | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-011-SA020962_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-011-SA020962_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0201 SA020948 Sample source:Kidney | Group:Sham / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-019-SA020948_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-019-SA020948_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0192 SA020895 Sample source:Kidney | Group:CLP (24h) / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-015-SA020895_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-015-SA020895_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0270 SA020997 Sample source:Kidney | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-012-SA020997_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-012-SA020997_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0202 SA020955 Sample source:Kidney | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-018-SA020955_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-018-SA020955_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0274 SA021025 Sample source:Kidney | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-024-SA021025_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-024-SA021025_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0272 SA021011 Sample source:Kidney | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-013-SA021011_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-013-SA021011_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0189 SA020881 Sample source:Kidney | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-025-SA020881_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-025-SA020881_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0268 SA020983 Sample source:Kidney | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-026-SA020983_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-026-SA020983_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0198 SA020928 Sample source:Kidney | Group:Sham / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-028-SA020928_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-028-SA020928_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0200 SA020941 Sample source:Kidney | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-034-SA020941_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-034-SA020941_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0194 SA020909 Sample source:Kidney | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-027-SA020909_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-027-SA020909_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0190 SA020888 Sample source:Kidney | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-014-SA020888_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-014-SA020888_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0267 SA020976 Sample source:Kidney | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-017-SA020976_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-017-SA020976_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0193 SA020902 Sample source:Kidney | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-029-SA020902_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-029-SA020902_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0271 SA021004 Sample source:Kidney | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-031-SA021004_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-031-SA021004_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0197 SA020923 Sample source:Kidney | Group:CLP (24h) / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-022-SA020923_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-022-SA020923_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0269 SA020990 Sample source:Kidney | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-033-SA020990_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-033-SA020990_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0199 SA020934 Sample source:Kidney | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-032-SA020934_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-032-SA020934_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0273 SA021018 Sample source:Kidney | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-020-SA021018_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-020-SA021018_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0204 SA020969 Sample source:Kidney | Group:CLP (24h) / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-010-SA020969_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-010-SA020969_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:Kidney | 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:Kidney | 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:Kidney | 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:Kidney | 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:Kidney | 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:Kidney | 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:Kidney | 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 Kidney #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 ST003465_AN005696_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 SA020881 SA020888 SA020895 SA020902 SA020909 SA020916 SA020923 SA020928 SA020934 SA020941 SA020948 SA020955 SA020962 SA020969 SA020976 SA020983 SA020990 SA020997 SA021004 SA021011 SA021018 SA021025 Factors Sample source:Kidney | Group:CLP (24h) / 13C-Serin Sample source:Kidney | Group:CLP (24h) / 13C-Serin Sample source:Kidney | Group:CLP (24h) / Vehicle Sample source:Kidney | Group:Sham / 13C-Serin Sample source:Kidney | Group:Sham / 13C-Serin Sample source:Kidney | Group:Sham / Vehicle Sample source:Kidney | Group:CLP (24h) / Vehicle Sample source:Kidney | Group:Sham / Vehicle Sample source:Kidney | Group:CLP (24h) / 13C-Serin Sample source:Kidney | Group:CLP (24h) / 13C-Serin Sample source:Kidney | Group:Sham / Vehicle Sample source:Kidney | Group:Sham / 13C-Serin Sample source:Kidney | Group:Sham / 13C-Serin Sample source:Kidney | Group:CLP (24h) / Vehicle Sample source:Kidney | Group:CLP (24h) / 12C-Serin Sample source:Kidney | Group:CLP (24h) / 12C-Serin Sample source:Kidney | Group:Sham / 12C-Serin Sample source:Kidney | Group:Sham / 12C-Serin Sample source:Kidney | Group:Sham / 12C-Serin Sample source:Kidney | Group:Sham / 12C-Serin Sample source:Kidney | Group:CLP (24h) / 12C-Serin Sample source:Kidney | Group:CLP (24h) / 12C-Serin Arachidonic acid 7938349.77580142 4945122.15224974 6312171.18135389 11638358.8564532 9349880.97546769 7097679.82649095 7369975.05532411 9893312.45205491 7496476.77189616 2168733.09102377 8238408.65700313 5171335.45349679 6395561.85133386 5821969.67700339 5184778.00737762 7016317.16796136 4181380.67111972 4814129.03052221 4117026.5279359 4758628.92569477 4366971.98604097 5981406.08422424 CL 14:0/18:2/18:2/18:2 197159.606697928 426544.479944007 429301.16113477 356444.189646906 307773.899666198 189272.711634072 299417.607836988 275662.263301676 395993.100570502 722780.715957403 129051.228837345 153071.163175076 345022.911480243 315314.017756637 185285.49385438 242127.341232674 78548.8459490788 218626.603772495 241896.892742373 157404.258825354 498242.421445125 170735.449279604 CL 16:0/18:2/18:1/18:2 498604.724363833 793784.236517193 674135.631299394 616735.228658861 463997.124591539 504032.406713037 534870.504520438 489486.531654922 483311.489377307 1673170.42480395 193685.229057997 592913.627253559 672324.400017416 711599.853005664 405978.793022366 454611.571496157 245854.555147937 302334.595867857 570146.265689256 273657.439715889 867174.557237744 381343.463938355 CL 16:0/18:2/18:2/18:2 3288736.45224742 5699668.35715614 6629186.71826343 4086904.32477336 4115241.23481933 3347263.43807847 5284437.05526016 3591328.02449747 4659509.52372548 15687671.9162579 2146649.41887144 4275909.63642654 4093286.2001081 4273024.95363414 3451849.25636301 3590974.13789591 2989696.90391168 3111785.97961113 4806269.29862639 2644174.4279665 7567746.27167934 3597762.91461874 CL 16:1/18:2/18:2/18:2 1446708.48814094 2569514.09929818 2367083.28306541 1828821.38672857 1940039.60487616 1593103.82837579 2019177.73858093 1736233.18526538 2279225.8164532 4543117.22774752 969743.994151582 2063329.71141525 1873097.72392439 2098337.81996819 1703065.5041848 1608800.76737804 1307237.50152182 1518115.70466895 1671631.11798787 1452050.69697668 2739275.57602457 1648771.73418267 CL 18:1/18:2/18:1/18:2 9057870.60549994 21432084.2634847 22248059.0914633 13860107.334409 12189318.4866584 11787858.9185514 15490489.1426481 11020437.92933 13922173.8723049 43744308.4093717 4685257.75265151 9315160.5480371 14904261.6969414 14104952.6629331 9318812.9562255 10324031.6061333 6697573.55123432 5906215.50498224 10162644.709658 6469048.76589326 20029859.3606545 8528778.7100443 CL 18:1/18:2/18:1/20:3 998086.629203249 2136043.6689746 2677897.33576017 1385172.29229366 1427819.28375963 980766.505365741 1668192.42060057 1109288.50751203 2046825.05502783 4435745.78411595 594574.01522439 939234.012692661 1730354.72433596 1501069.46845372 1012239.71734318 1075579.25493317 723130.448035402 739177.212818782 1165024.49307848 789148.386217181 2069896.1413757 865450.713722295 CL 18:1/18:2/18:2/18:2 35139187.0009776 73508240.9619879 80945192.5520952 48566588.5802047 43422716.9557221 39052727.2993377 52677511.5501467 38999508.4618332 65759425.111993 156191731.685313 21889254.2697541 38423278.0417393 53482460.362557 55230777.0147786 36853680.7417207 40352315.5858761 26289464.1434133 30311554.9408103 43496606.9590122 30261268.5258604 77768552.6144829 35829866.4519092 CL 18:1/20:3/18:2/18:2 6098463.45595906 13738273.1798009 18403193.7012519 7846395.07163802 7831592.34196799 6419669.06157637 9885357.79209716 7117429.05796967 13835100.2379855 28048463.9052022 3886896.05040198 5567607.22085389 10833813.2683226 8612435.96998973 6389552.66885683 6523462.43543197 4142355.3824523 5575422.22213951 7698120.09974536 5374784.26237372 13566012.571283 4761087.62977141 CL 18:2/18:2/18:2/20:3 6923057.05402306 13159640.7043759 17551400.4000033 10419691.1696005 7550294.70341315 8624588.4123488 13123215.5089097 8268400.54640572 14466964.8659728 24588568.0259517 5307027.24276057 7935693.61727313 12213442.253933 10088777.6319089 9085360.07830441 10208084.6647072 7657195.31792295 9744618.74278616 11852504.7703017 8966537.07806572 18400468.0453336 8075990.54230724 CL 18:2/18:2/18:2/20:4 2102818.8045497 4603174.47391719 5398885.69806857 3087535.45769797 3372075.828416 2346240.5463484 3553740.36773315 2594630.76974458 4010357.08806987 6415761.77077649 1526116.6433433 2216980.60964066 3172233.64608959 3140675.2025143 2401633.34814326 2722476.05222702 1949933.47779429 2241178.10615884 3299210.46216979 2274394.20444927 5045940.76581086 2226446.95827899 CL 18:2/18:2/18:2/22:6 1696637.11350837 3719193.0159853 4091735.08650079 2415523.95263025 2399257.74145296 1865463.09052009 2345469.69237284 1958651.24630742 2902291.41836983 4431245.07132899 1319432.09012377 1620994.48623861 2544049.7995766 2124754.47314813 1797163.56133284 1798685.75883053 1487343.12128134 2029579.19076157 2413817.56167824 1876820.29612686 3436030.88988214 1504987.08120594 Docosahexaenoic Acid 19121359.6481924 11445918.8238372 9302637.28813137 26610842.1836284 23425817.783743 11249731.32028 13811857.3689901 21818756.1382107 12196586.4155605 3957162.75390306 10615346.9189734 11629832.448294 12695411.3848238 12675827.359933 10773324.423283 12419978.5905197 7228190.68739276 8028636.42784366 7349671.63762036 8537582.10587618 9495264.08202437 14204678.8913804 LPE 16:0 21342818.9440278 14638573.0660408 19180295.3039593 31946588.4076245 22440650.6047584 24812734.433324 21613616.3208064 24117145.9471173 24853257.7778533 10402816.8223839 30586758.083226 14223357.9472697 21498368.0854461 14677388.9588732 14597567.7333928 21619977.7867649 15631189.9001884 17126579.4048099 13166917.3873432 18225895.8426943 12121341.8183812 20004343.9233358 LPE 18:2 7113959.06586084 2490454.21894285 3571187.45113249 4470232.65384567 5038943.1459264 10189452.0697791 4935707.2544673 11492617.7356509 1768211.52312138 3156478.1957347 11360509.1288331 7574652.25863671 5584860.35275012 5309211.94520154 23720965.837123 12129643.520838 10616998.2390629 6641512.73707089 4732946.69051237 7435939.24535478 2832504.08055835 16597381.1280131 PC 19:2/18:4_1 50339776.5345698 37176978.0490924 75414771.1962366 69198050.2047943 84613086.1799387 109876605.064976 48798371.0869459 70675714.030396 59406870.5472569 24588400.2682945 65226316.4137022 83629425.0655691 59823640.4467423 40125109.107175 88814293.7111926 66786375.7942281 106018697.499215 97324624.2905813 61192149.3734659 78517156.4268502 47454408.5860363 60475599.1609501 PC 19:2/20:5 4700345.59052414 4434922.0511502 3355566.90542688 6363961.65295252 6019049.41909656 6770838.87806864 5008224.70929165 7227642.82449576 4570358.95021998 2655090.20206279 5694654.60578114 5114180.64244079 7198936.96675104 2173151.72361174 4084477.31074298 4080763.0260386 9232256.14121157 7950039.43702848 6935472.62365745 10697387.1156378 2341127.20909736 2621264.05191474 PE 16:0/16:1 901498.587235396 457091.014529003 298346.683097961 670835.65020665 1522204.93811032 892957.391110927 522751.623450428 1520450.75638554 467670.580792062 425251.320025895 1723777.44066304 1128992.27731467 835618.354936274 1303727.12707816 3616611.40740382 3210064.51043822 1997196.65759062 1718294.89605899 1467595.54035846 1807648.88205296 1536462.67262733 2243383.45942328 PE 17:1/17:2 15334451.4078587 4071219.99127957 3760950.34198126 9627059.0643611 10996012.2322851 10553197.990594 9790176.82526981 14814857.0980634 5690326.24021087 5169345.21316975 17733980.6449471 16415264.9679696 7890250.34031204 16404686.6603383 46063227.2999135 47431474.7839852 18155732.2918978 15785522.4499739 11737262.4519709 15567409.6401008 17422669.5346276 21488784.3961782 PE 18:2/18:3_1 51099394.9062898 41682991.5357543 49654971.9001341 59806566.6012291 94895301.2591688 61444699.21324 81089650.4770378 99321364.6198637 58346970.9546982 28831621.7576142 91910064.7406188 85195248.9650648 71332644.8113986 70199863.1911776 136138797.664448 129701057.165091 114020399.789035 100650966.550123 71638927.835169 110881160.605447 59638310.880685 124563727.421711 PE 18:2/18:3_2 27691411.8940149 28503759.1844322 35672404.2545572 47577275.1672693 28554741.660496 52921248.825576 53085313.0304922 62819267.0339239 36243123.5588777 18256679.0279586 60250365.1606427 54135965.6290609 41800264.3611152 24176039.6367532 47280592.6887335 46139945.042326 51117103.951577 49619728.3471084 31267741.7968095 54603389.1746318 22242967.2924251 46800497.9468315 PE 18:2/19:2 102680789.150974 88598758.3799487 94886008.3449109 138687740.481849 149440422.222252 133954086.546818 111652580.112931 141699081.381906 88568493.1713876 44364167.7844746 110261364.902051 88563632.0503956 113309512.322613 74401782.0272438 97922743.9765967 103658351.002339 121960581.241351 122747089.514407 99058387.0563257 120646530.613283 77267282.6773087 80137061.542886 PE 19:0/20:4 36378048.2215189 27871770.9480779 29236937.9427056 46085466.5554886 42349227.4792413 39497501.1187657 31906400.8641762 33054408.5044772 27643509.6026004 17576773.0363202 26799750.1386133 20872967.0482815 26682265.8597107 24887998.0745103 28456732.1627018 30030841.2910987 30639220.9869733 32235154.2396478 29327293.380326 32021210.6434503 29389347.9739722 27635791.6932867 PE 20:2/20:2 38772492.140557 29903870.0648528 33964293.1894794 34241257.0524035 33472065.9840521 26958675.8450964 34057011.2820086 36386332.415691 31915430.3696763 22980910.18886 22648275.5064237 24792228.4798936 23511411.3582614 35862308.0337215 30074240.2001213 30664737.186738 26352566.3577385 26809981.623229 21810924.4288915 24248196.3382458 25559667.6811512 38206114.1279767 PE O-15:1/20:4 2322408.31983053 3766524.45241794 4385007.31642223 3664160.39886095 4894448.5368275 3851351.62615356 4248349.91710349 5283029.32155115 4370990.17621367 2060699.85691526 3739464.09838588 1584173.21882081 4558142.74682092 1951682.85882833 3552806.83177489 3217137.1469363 4307648.85519919 4353962.17694666 2194134.0591914 4491535.28019783 1608808.86164003 3164106.21828646 PE O-16:1/16:1 3484664.3317722 3200472.01403415 2540834.61159601 4799684.14997055 4385885.63640141 6542964.70313573 3957032.52908552 5593709.01868182 3234132.83632525 2284196.52461552 4367451.87636683 9359842.68008975 4248620.67148067 4514819.637319 6354418.5947590005 4640891.55567484 7044981.73315367 5152473.21052786 4093930.58920576 5595261.61097051 2503112.5483104 6913124.62167805 PE O-16:1/18:1 73881132.2069746 82339121.3471232 77504207.9145268 96799835.6372827 71468274.1981103 98623207.3039306 84704672.6024031 102588025.154847 71650421.4168254 59996115.1360604 65390398.8769921 85788688.2177207 72706468.5522354 71391606.598852 70303230.7529823 71111252.5694999 97050776.4186395 80991409.3592821 74867299.6417533 74712731.0393019 55569040.7545625 73877049.3143797 PE O-17:1/20:4_1 56140731.8750048 47678786.5394492 51333965.5175112 70608049.9962257 57382667.7891946 45903618.1233943 58981794.1969273 75870940.4264766 47669635.1590051 30094081.7092391 52259191.8882204 46325723.1811258 51794780.0332653 48027627.6053709 45981880.1995399 48129327.9672433 47876113.1013064 46699691.316199 40754809.139056 49158031.2070307 37992418.7945639 44661323.7503249 PE O-17:1/20:4_3 12028010.0132971 12359209.5335923 13990932.7379927 17124845.9467185 13047412.5836984 11400510.8929264 13474547.6897201 14902478.5842298 11475417.0955768 7538351.66844545 10614068.8259875 8807623.45708772 11224194.6549456 11288895.9276737 11338600.6318989 11552799.5807713 10813356.1138484 10626769.0285855 9487307.15397389 11109466.5282048 10107286.0383956 12391482.8323836 PE O-18:1/18:2 34357238.0583577 30127350.6303988 29008942.2460552 42607285.5498651 25479223.4718567 33552711.6988629 31569377.5467924 36517726.8394624 31723008.0808878 19205877.2278643 23344871.2554076 25373969.9223797 25508121.8736442 28657388.7180578 25601142.0481335 24563340.4424606 26185900.4916854 23661846.6448714 20175207.9910766 25443125.7674657 21095997.9628645 27581500.1736667 PE O-18:3/18:2 47810532.4379876 36421653.0119571 21708046.013865 55184678.9471467 33409100.8006735 52969952.3688191 35649267.1026239 34014544.2775271 20953038.6229304 11848647.4069856 44855826.7462745 42440800.3731509 29838196.507597 44770636.0089585 31204320.5026874 47903838.4870635 34558703.3737618 34261261.3510492 29972083.8758405 40176178.5783246 21105974.5948887 40488543.2791239 PE O-19:1/20:4 2091863.83462649 2182013.52929183 1966031.86591363 2972624.00064178 1965952.2838636 1701698.19974271 1967816.59386612 2206703.2375821 2132301.81230592 1313209.46385684 1416987.52001464 1164927.41287508 1389749.92598754 1969920.47353557 1682521.58224068 1626554.69543259 1511547.18281645 1378521.17024329 1284438.08131987 1603952.79628211 1757360.83987854 1978042.49069579 PE O-20:1/20:4 21596636.4849425 24632160.2670089 26565658.0299051 27728123.1228322 20897162.2290441 22425740.4651662 20929291.251363 21655946.1137514 23086169.5641195 12734852.5712341 12624520.26112 10638756.1726856 19360057.6001126 17614896.4721316 20637369.529139802 17830941.2659055 17035020.1333666 13378236.124546 14539227.1208505 17493886.596186 16572156.2342686 21983966.3425034 PG 16:0/16:0 2318098.74906839 2934494.90975609 1852222.32525209 3786481.74654771 3385455.14551479 4595015.9586931 2947551.33453513 5041857.50506241 2266019.36211421 2009779.98064218 3857406.29820436 5763120.9637274 4077025.33813736 2992737.58182914 4115455.51384428 4124475.91395722 6648132.36688887 7474497.89802617 5023906.74376454 5504616.37515027 2232482.37373441 2735377.82791335 PG 16:0/18:1 70279240.1170285 80073987.3735421 84862106.7731246 108700549.662722 98558721.8021626 87469008.880218 91032408.330711 118623061.014375 74231019.6608243 52347125.203346 75462901.0027628 87555648.8714723 98149992.0059775 80189337.0581114 78770995.3016361 78237139.5252947 96252122.8068648 89418750.3750678 73109443.3636065 98449992.0355117 60089607.7604734 80897005.5299187 PG 16:0/18:2 9725335.31259667 7752864.55445926 7943701.1358644 10875625.490185 10294741.8916436 11900055.8838367 10408550.2217234 11413364.7433586 7119011.286867 3733500.58782875 8476288.83210758 11425692.6168865 11237583.6308132 10909313.7328625 10458277.7653889 13349896.0030402 9927594.62184369 12414797.0623176 7868535.64599321 10022609.3684762 6209459.55319305 7113649.63361777 PG 16:0/20:2 6086041.41349341 8555429.92214205 12575627.8180087 11398260.6212677 12376086.2045738 8000773.4429818 12053682.0290074 15897947.9576761 10771566.4849894 6855257.3417579 13901144.7892615 7471177.47693268 15635865.2774601 7870360.356251 8914332.21681957 9005417.42169121 10298116.3792195 12726123.9854854 8249423.54413678 13201863.5139278 7643090.52266577 6698389.71596446 PG 18:1/18:2 62799891.4134605 13790718.2591189 12244837.2997635 61770582.6438787 61934174.2586144 36155882.0527615 36309385.8731076 68505865.8749184 19200633.6531023 8896434.53473805 27948441.3003226 55495586.0803304 27091507.3102823 82912883.3406055 144190333.376756 146966318.322442 27637256.397253 25729172.7633871 17244817.1663345 23507056.2273506 82247831.0852442 91458648.3576226 PG 18:1/20:4 21705667.2514628 16077628.1521774 16483760.0004923 42316298.5254916 17934582.6221388 24462072.6007157 27997914.7597438 36230651.504552 18438310.5356281 10106031.5652042 29241495.1824982 25260566.561838 15950416.6005279 20892377.0356424 34793970.3316802 34832189.7243443 24413070.8598531 22492099.5599939 18545344.3512142 21233072.5671581 18875302.0993794 34738535.9402144 PG 18:1/22:6 5787508.15481006 7167867.60032706 5770290.02312802 11924550.5190394 5208708.06718498 6402235.41878469 8034442.22525539 7550077.09326563 6931764.32662026 2710003.58628607 3081420.6519136 7224778.19166727 5304468.25827473 7487335.49268741 7638820.18488611 6755319.98822285 3625669.43036442 4000435.80038116 1756684.19128674 3166526.29728554 4519812.99053694 8834281.36670467 PG 18:2/18:2 17125337.9703888 12321510.5045852 16339427.3172972 29228561.8320809 42139984.5779524 20310789.4447781 24590359.480917 40837293.2253595 17308799.4563246 9301745.21374418 30182414.2730843 20896049.7357791 22096036.3155832 13260782.1080025 16686991.847738 20159569.508525 25495173.4985577 27804075.2600009 19383548.7759194 25487433.6499762 10745114.8501255 22411239.0698037 PG 18:2/20:4 7850172.94022035 3492666.41413666 2465140.55234426 10300963.312529 6523059.65296236 5790437.66754003 5095764.29888509 7786566.24126279 3214731.67586324 1356766.17128 2100667.35782379 7994970.93837817 3610532.48112501 11007721.8580407 10501495.9638896 11131206.8908541 3803202.70859122 3424100.32918765 1585260.14058948 2411114.71934242 6467139.96071131 9662878.37333118 PG 18:2/20:5 301380.434698359 142136.822652681 64597.9253687222 745478.81344655 95516.7031562642 260223.764662286 80240.1811734056 259869.183436767 38132.6598867774 34441.9446637959 45676.1217061786 433300.389006955 51743.0080374895 713681.148583701 584439.690106163 638457.583891199 80051.6215106242 56375.0706454138 61963.7423863207 54985.4727813246 230665.603362995 449761.183499354 PG 18:2/22:6 36539360.1140409 43114297.212326 24892890.7331749 68346872.4882834 27255084.1059765 37365286.4079291 42526505.2643714 36388404.8357675 30720578.1374944 14500394.879781 12085576.9150038 39714556.6289185 27719710.8561281 56767054.152459 56671531.9327433 57517668.3687171 17050949.7995834 15210898.643583 9719739.98053267 16086905.9223681 34848302.0341241 51814606.5416502 PG 20:4/22:6 4303362.0464197 9187884.2926397 9074325.19739424 10696753.2824676 9653691.32426446 6576410.81260206 11081049.6520695 9803145.44411778 8738521.82345522 3902455.17603905 3558553.38438595 5519726.03991087 7249956.3706947 7722514.42689538 8230045.27511911 8281405.25506405 4057978.38663397 4169670.32571435 2911148.31196284 5107412.10926465 5338903.09237247 10929793.9560849 PG 20:5/22:6 260251.188049189 830625.876584894 533906.210633325 1332107.17515457 133925.05291808 432812.543607613 887305.974539034 606973.144284697 538282.653766608 215388.402098351 54272.297438248 606844.276398329 262396.715768162 714181.206640504 650503.458171211 566483.709172982 182887.202739381 162206.131065338 83201.7115583533 162123.715281671 269646.718061911 846865.777989655 PG 22:5/22:6 309953.921878191 1075696.29030025 1162761.81216762 1277126.70595524 406312.909824886 832567.942660698 1330816.96046971 877212.99549515 1197109.96799024 446599.646305554 400323.699490535 726187.188474416 692643.20209982 486064.900918838 483434.258977318 513281.979005255 562508.314739854 405932.977797492 285376.998504573 549429.043959691 376164.403849965 912654.906180113 PG 22:6/22:6 10688526.1993942 56928379.5568095 81779713.1295099 41901396.3828233 20614652.3962788 28079383.1839283 83468425.4679767 39770842.3656931 86142385.0898237 28177687.9034198 18045456.4401655 23883970.0834115 31718051.9215734 23217648.7698917 25145583.9543413 24025340.4295668 19033297.9847539 15385538.2682078 9652688.36313089 19785304.3388606 21143917.6824428 40786434.2834763 PI 16:0/22:6 15323649.8496468 43368398.9471655 27019861.9581137 27201251.0692713 39072259.4252543 48727483.4982084 32784783.0972507 38378647.462594 25410524.1278995 36207240.0177622 60408363.7226548 41379771.6965159 50235547.6428542 16927705.5974343 22533997.9370259 22044195.647215 60546851.5936652 63694955.0259142 50830417.5691364 64057638.4949932 17703244.5608016 20298145.1415403 PI 18:0/18:2 39281288.2692492 36787468.2755474 20428463.240605 38490591.1854388 15633244.1219738 27998404.4873363 18657834.1595876 22307409.4373951 18705315.3296278 26545565.8984416 12573928.9958717 31802991.4655515 17466046.9536387 30449670.3663504 26764287.4553525 23114729.462024 17278152.9208456 21131426.168676 20068063.7069151 17266667.8920576 38122727.0911993 25205790.4288937 PI 18:0/20:3 25571555.1922436 18381330.663951 26742567.3598448 23937589.2616529 16873740.3753771 28926394.6994349 22312999.6650909 34854046.656298 26714793.0198309 28350735.9822418 26866719.3738147 27690486.5466878 30329246.0071537 13771251.1110232 35439780.4697331 32313521.8890776 49955689.744606 43319460.3961665 45943678.6023368 47010455.8158345 40916799.4823553 32172111.3836464 PI 18:0/22:6 139679304.401908 163343709.108371 187933493.755742 192309795.781286 185994946.558727 163924759.032728 173488351.188978 202872841.165217 162316695.873482 151683145.080115 148618729.262471 143167500.271943 174233253.807296 116532972.755419 194501225.479947 157898035.201751 189920523.998555 223332681.353227 217432591.359108 217466406.309268 228305711.109125 175861966.609988 PI 18:1/18:2 33131902.8449048 10859180.006094 6506694.68346019 20071836.2845661 13825640.5036101 7175861.23028503 10106767.2949682 12778610.4758552 11123701.4180239 5886137.02181334 3127448.12973459 9938365.06536847 6347168.07295938 34542222.8767549 25496352.5074103 28950022.7284201 3556289.7877517 4339140.60368346 3091030.24882554 4350405.05338648 20117635.4031123 18408471.5955859 PI 18:1/20:4 68171787.1037092 45971820.3235195 40278806.9304937 52656348.5298967 31061482.4061042 35413308.988746 45493794.2749069 36005994.8679151 40163584.9952432 24235791.1471277 25801122.2487909 33923994.8601227 34196448.8341046 56548863.0185417 59668117.5617126 60911629.5111814 26787189.2432964 28764534.6480218 21428767.1354766 26787091.4759501 34973933.8848158 46281158.8780085 PI 18:2/20:4 5503854.87224794 1896779.92680697 1148710.95529835 3287921.38269052 1592181.21706323 912091.731191077 2543965.98950496 1704243.90272328 2372212.29013372 637195.65278261 929203.186527486 811570.584593626 1134694.35528083 5397737.53048261 5024536.34576163 5750985.82618659 780445.913115154 928336.905270818 596972.311855419 776885.948717473 2350525.66384182 3459417.55387647 PS 18:0/20:3 2230159.73952328 2691202.15976545 3869568.10595861 1078805.6088429 342620.756263263 2037559.05852893 2507695.79501081 3297956.42318321 3044901.77920849 3637092.04691013 2438270.73004241 1068247.34879495 609090.821551265 761240.795973566 4347030.54417794 3619760.56822568 4474877.54645488 4200579.14626673 4459585.7584373 4179176.61248675 5291798.071823 4135410.79332386 PS 20:2/20:2 18232887.3425323 24171693.119179 25061074.342169 23801460.877047 18154192.5547954 19924930.4974827 23410220.1966811 20431605.8268998 18892594.370412 19228741.6049663 13540797.1030513 13441981.6367545 13626031.3962668 18732922.6345916 15766331.4763096 14107780.5923524 13126245.0764869 13469428.1857018 13044714.2609642 15460614.8676099 16127238.975912 17414435.355248 Cer 18:1 16:0 2160077.56499197 1044335.8999386 1055677.35326423 2469399.75836127 1565321.21185414 1725003.32669607 1630855.51631521 2320284.43026658 816380.511301422 277503.906209571 967033.344692153 1163763.38878089 1229430.57898947 1149348.87101756 1736377.97504184 1728727.56582783 1114876.09337906 958973.492453615 1001336.97057778 907683.843898199 834827.969839917 1275535.19083205 Cer 18:2 24:1 226429558.198458 139226085.710709 108991632.769926 279464321.556617 215697257.58363 220754915.474612 165269019.161324 256947254.994108 124576591.846059 61018754.3930422 139200765.636709 188737760.462882 173151298.408737 172348238.619085 154691380.667852 171787008.6085 184694160.825923 174141282.388971 143830645.69276 160413022.03083 101039498.002904 168078478.931009 CL 70:4 170793.753090134 427496.271050491 168856.353035966 305060.704057484 202742.390230026 257612.982999184 161783.534359876 181828.080632308 184094.240022103 828526.176197526 1767.1061887722933 250507.881212143 363997.919467603 346203.552111242 132816.06951308 163567.559480468 37787.5449459803 42177.3816603524 278189.291731961 58487.0653009388 343289.67222835 107300.657353329 CL 72:9 677703.318717415 1239810.72009249 1946984.21567434 975733.340149197 953548.850909516 787116.610871587 1074504.46781373 730356.95095231 1440475.91838647 2190201.77583227 489167.368553832 817779.497231192 1016902.31562418 1043155.75366472 759265.948852004 875965.259719762 561606.893337936 745246.713323309 818738.052936258 697291.084026251 1832963.89290069 787622.623132446 LPE 20:0 560655.242213644 349974.721487166 541867.993392999 645485.769423855 530082.979333047 431041.753747371 425032.804316213 751863.25120327 457690.663990307 201292.585327171 653211.516847566 427119.34813087 412791.709438887 392303.737267711 392379.1013947 438966.191972161 504298.882076062 435054.523597107 310745.140573102 442072.448681937 224606.068319639 396621.965650897 PG 44:11 963492.602223879 5409753.30057439 8116464.47960464 3762417.79706935 8715431.71685117 2841715.72909267 5937543.70059585 3763763.89588924 6357249.63109687 2313711.66092943 2732743.99305928 1199240.15549637 3809906.62857173 1200178.0699836 1596021.03715906 1642015.24834298 2751700.75644788 2721977.37540326 1571471.1953842 3339500.07298655 1325442.78170543 3179962.34210972 PI 40:5 1670358.73834409 1936077.07842224 1021141.68458018 2434508.16653665 1073752.86571015 2348193.5357033 1208446.7451441 1134976.20101659 1017934.57445905 755742.921781045 317308.681358543 2325018.74617954 1299054.37755999 1407701.76115913 1030683.46030062 814679.078468878 1339556.48606236 1396900.16408551 982226.469537183 1023116.26566158 1688119.66329964 1380685.0452725 LPI 18:0 3572425.6155687 1016602.0368309 1021548.07946353 1735867.7747866 2472461.38846337 1854430.86379229 764350.844261094 1707127.30531987 682358.519144902 253338.43318008 2190955.90062631 1062079.75782552 780315.105148622 1019103.23457004 925496.899060026 1024779.17210662 1191222.75433965 929367.766082762 1000298.36925945 567627.341458466 740520.248944949 917049.691541516 MLCL 18:2_18:2_18:2 6099122.02470781 6918376.60189427 10066813.5801894 7767388.54200944 2924048.80105837 4251176.10518098 6438122.19388656 3800708.91647672 9865245.90547802 6315727.16642793 2259863.0400795 1823464.32427159 2999554.96232277 3895413.12056976 3958651.8729691 5044882.53677061 1248042.73382743 1346514.03989118 1680877.13787084 2592977.24849853 6017823.06907768 6295022.45687684 PI O-16:0_20:4 7163083.00523775 7297180.02541646 6563832.87278499 12996376.8990111 6435136.54648548 12030430.5743077 4365864.42155746 10569511.4076522 6257077.5064011 1680725.05412148 1542023.66310646 13936824.059955 6772244.22487035 6878938.69979531 16044817.7952057 11476401.978852 13824857.2872794 13649459.1140909 9916245.53530405 12711700.2321878 11071907.8092438 14323751.0377479 SHexCer 34:1;2O 8548321.93880934 9111837.93495632 11555348.8963214 11932050.802694 7201463.20747713 10748659.8781494 10359014.5065954 11137344.289681 8902834.61412365 4352367.91872557 6360553.8254353 10304952.7359317 7726581.6058903 8196922.2872144 8041917.42699631 8230758.50072446 7343683.02254162 7412069.76128059 5381854.85732602 6970169.70088135 6042452.3414507 7619061.47705111 SHexCer 34:2;2O 13272899.4765365 12934753.7967838 17321234.1590356 17571062.5759951 8531167.96725729 17908911.5186615 18009789.4629662 18614199.7560205 14535766.6482817 6450003.18292193 13463487.4237158 16365703.6492359 14625529.5447335 13907976.2428757 13506459.0546394 14007031.5828231 12065683.8012077 11513349.8531238 7528629.01765816 11236117.3237663 9018599.3167304 13466695.1780034 SHexCer 34:2;3O 740365.573951759 380862.344990446 437215.360252867 693937.934198297 309927.061793164 664041.482575133 808728.877217603 790519.043253893 492525.940549146 118624.906151797 661476.888662668 635837.164983604 435155.875896194 484681.226375618 859463.559987367 865446.843168468 771263.676614878 654094.200306418 516008.022038392 449346.301420421 478080.402358862 825946.469429857 SHexCer 40:1;3O 10075671.97315 8292078.71173917 8607062.79455726 9786939.20449669 15072678.7552303 7728078.33536808 8921518.68663445 8404164.70659747 8003669.71077049 4261029.96884609 5018255.7346888 3933369.7961435 7108832.60717801 4368933.12893431 5683239.17337242 7531458.91070575 6427193.52654047 7974612.92166396 6062022.89448647 7151698.31525508 5415674.54414125 5357220.51782629 SHexCer 42:2;2O 7842237.3940764 9172078.04368041 14606088.7626372 10589747.3999448 4522369.78687321 8861888.30444738 10799385.2233591 12273712.8563354 10579589.3618841 6633424.1872169 6417315.53078156 9175486.45455916 8434979.05369204 9639286.80864723 9858342.4008321 8823270.22385138 8108848.68460566 7366990.29543373 6247975.6695541 9323458.10275793 8024803.36599443 10208065.605807 SHexCer 42:3;2O 5235220.34746828 6255618.83110463 8294532.73871066 7261906.58992382 3622526.15934935 6110779.09835488 6951191.90755064 6822705.33670972 6502994.17111526 3409649.83185524 4657591.2173697 6286115.29217571 5758407.76248347 6330002.54002322 6401367.88990036 5946685.12739166 4618207.86862617 4699347.09028938 3407639.17342264 5160980.0970428 5033707.53354348 5991833.94940806 SL 17:0;O/16:0;O 1051723.80431288 692918.594484134 572049.923421531 1619263.75749411 1393231.31528032 929417.485876962 774158.052534357 998713.823637027 857182.512741386 576254.248828403 723350.013345531 1361942.38076255 711901.674760274 861753.338218948 1293283.61945238 1266278.24410557 1181196.99188375 1043187.69129969 1059674.07693226 989125.167826546 877571.440335566 1090269.52332088 SL 17:0;O/17:0;O 322502.69404948 214589.020639678 178000.39921481 532927.66003673 410878.262313054 370692.598945237 224912.005819612 364468.715055878 321654.965718256 208675.773540126 187954.18723197 369021.768134666 204973.837767205 372142.05879048 309801.385461003 455656.672699702 318620.545666845 300339.003347232 249762.994800458 352062.64578942 300090.338742853 244843.545297955 ST 27:1;O;S 2628627.07402492 3128054.84489769 2774918.56877035 5212766.97623275 4525190.22854528 3952839.06256265 2976679.14198543 4007556.46711257 2852433.92153147 1792950.86754587 2744489.33841588 3714861.65276785 14474933.8042056 3525977.45296328 3136481.60038123 3319825.25609028 3484688.08921327 2789526.44514714 2613582.22855388 3381330.80594348 2489142.99494149 3326960.778348 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Neutral_masses Retention_time Arachidonic acid 304.24018 2.202 CL 14:0/18:2/18:2/18:2 1396.94166 15.136 CL 16:0/18:2/18:1/18:2 1426.98754 15.637 CL 16:0/18:2/18:2/18:2 1424.97194 15.402 CL 16:1/18:2/18:2/18:2 1422.95654 15.159 CL 18:1/18:2/18:1/18:2 1453.00301 15.64 CL 18:1/18:2/18:1/20:3 1479.01842 15.677 CL 18:1/18:2/18:2/18:2 1450.9879 15.427 CL 18:1/20:3/18:2/18:2 1477.00313 15.46 CL 18:2/18:2/18:2/20:3 1474.9871 15.264 CL 18:2/18:2/18:2/20:4 1472.97157 15.145 CL 18:2/18:2/18:2/22:6 1496.97183 15.045 Docosahexaenoic Acid 328.2402 2.023 LPE 16:0 453.2854 1.401 LPE 18:2 477.28549 1.119 PC 19:2/18:4_1 791.54586 8.386 PC 19:2/20:5 817.56242 9.779 PE 16:0/16:1 689.49957 7.657 PE 17:1/17:2 713.4995 6.353 PE 18:2/18:3_1 737.4995 6.098 PE 18:2/18:3_2 737.49938 6.526 PE 18:2/19:2 753.53095 9.023 PE 19:0/20:4 781.56201 11.979 PE 20:2/20:2 795.57738 12.703 PE O-15:1/20:4 709.50372 7.697 PE O-16:1/16:1 673.5045 8.785 PE O-16:1/18:1 701.53601 11.616 PE O-17:1/20:4_1 737.53659 10.291 PE O-17:1/20:4_3 737.53524 10.272 PE O-18:1/18:2 727.55171 12.4 PE O-18:3/18:2 723.52055 7.714 PE O-19:1/20:4 765.56666 13.222 PE O-20:1/20:4 779.58251 13.579 PG 16:0/16:0 722.50888 7.304 PG 16:0/18:1 748.52459 7.437 PG 16:0/18:2 746.50957 6.125 PG 16:0/20:2 774.54033 7.832 PG 18:1/18:2 772.52466 5.298 PG 18:1/20:4 796.52502 5.118 PG 18:1/22:6 820.52461 4.816 PG 18:2/18:2 770.50932 5.158 PG 18:2/20:4 794.50955 4.253 PG 18:2/20:5 792.4941 3.67 PG 18:2/22:6 818.50946 4.03 PG 20:4/22:6 842.50927 3.906 PG 20:5/22:6 840.49365 3.401 PG 22:5/22:6 868.52415 3.985 PG 22:6/22:6 866.50898 3.718 PI 16:0/22:6 882.52544 5.15 PI 18:0/18:2 862.55666 7.462 PI 18:0/20:3 888.57198 8.057 PI 18:0/22:6 910.55698 6.73 PI 18:1/18:2 860.54099 5.857 PI 18:1/20:4 884.54094 5.658 PI 18:2/20:4 882.52533 4.65 PS 18:0/20:3 813.54926 8.354 PS 20:2/20:2 839.56777 9.095 Cer 18:1 16:0 583.51745 9.601 Cer 18:2 24:1 691.61111 13.878 CL 70:4 1429.00396 15.86 CL 72:9 1446.95578 14.987 LPE 20:0 509.34774 1.901 PG 44:11 868.52467 4.307 PI 40:5 912.57207 7.304 LPI 18:0 600.32722 1.441 MLCL 18:2_18:2_18:2 1186.7414 13.205 PI O-16:0_20:4 844.54709 6.308 SHexCer 34:1;2O 779.52109 5.133 SHexCer 34:2;2O 777.50581 4.163 SHexCer 34:2;3O 793.50035 3.971 SHexCer 40:1;3O 879.609 10.963 SHexCer 42:2;2O 889.63049 12.166 SHexCer 42:3;2O 887.61478 9.188 SL 17:0;O/16:0;O 605.46881 4.082 SL 17:0;O/17:0;O 619.48444 4.462 ST 27:1;O;S 466.31148 2.665 METABOLITES_END #END