#METABOLOMICS WORKBENCH Lxu_20240905_045148 DATATRACK_ID:5173 STUDY_ID:ST003468 ANALYSIS_ID:AN005702 PROJECT_ID:PR002122 VERSION 1 CREATED_ON September 5, 2024, 7:52 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 spleen to support understanding of early metabolic shift in ST:STUDY_TITLE presymptomatic sepsis patients. (Part13 mice spleen 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 spleen from mice model revealed early septic biomarkers in ST:STUDY_SUMMARY spleen. 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_0204 SA020971 Sample source:Spleen | Group:CLP (24h) / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-015-SA020971_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-015-SA020971_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0196 SA020918 Sample source:Spleen | Group:Sham / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-029-SA020918_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-029-SA020918_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0273 SA021020 Sample source:Spleen | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-019-SA021020_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-019-SA021020_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0199 SA020936 Sample source:Spleen | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-014-SA020936_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-014-SA020936_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0193 SA020904 Sample source:Spleen | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-024-SA020904_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-024-SA020904_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0198 SA020930 Sample source:Spleen | Group:Sham / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-026-SA020930_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-026-SA020930_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0189 SA020883 Sample source:Spleen | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-013-SA020883_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-013-SA020883_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0197 SA020925 Sample source:Spleen | Group:CLP (24h) / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-028-SA020925_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-028-SA020925_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0268 SA020985 Sample source:Spleen | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-033-SA020985_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-033-SA020985_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0271 SA021006 Sample source:Spleen | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-025-SA021006_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-025-SA021006_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0267 SA020978 Sample source:Spleen | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-018-SA020978_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-018-SA020978_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0200 SA020943 Sample source:Spleen | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-017-SA020943_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-017-SA020943_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0194 SA020911 Sample source:Spleen | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-031-SA020911_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-031-SA020911_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0202 SA020957 Sample source:Spleen | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-021-SA020957_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-021-SA020957_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0272 SA021013 Sample source:Spleen | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-011-SA021013_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-011-SA021013_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0270 SA020999 Sample source:Spleen | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-020-SA020999_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-020-SA020999_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0201 SA020950 Sample source:Spleen | Group:Sham / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-012-SA020950_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-012-SA020950_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0203 SA020964 Sample source:Spleen | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-027-SA020964_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-027-SA020964_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0269 SA020992 Sample source:Spleen | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-034-SA020992_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-034-SA020992_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0192 SA020897 Sample source:Spleen | Group:CLP (24h) / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-010-SA020897_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-010-SA020897_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0190 SA020890 Sample source:Spleen | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-022-SA020890_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-022-SA020890_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0274 SA021027 Sample source:Spleen | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-032-SA021027_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-032-SA021027_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:Spleen | 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:Spleen | 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:Spleen | 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:Spleen | 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:Spleen | 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:Spleen | 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:Spleen | 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 Spleen #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 ST003468_AN005702_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 SA020883 SA020890 SA020897 SA020904 SA020911 SA020918 SA020925 SA020930 SA020936 SA020943 SA020950 SA020957 SA020964 SA020971 SA020978 SA020985 SA020992 SA020999 SA021006 SA021013 SA021020 SA021027 Factors Sample source:Spleen | Group:CLP (24h) / 13C-Serin Sample source:Spleen | Group:CLP (24h) / 13C-Serin Sample source:Spleen | Group:CLP (24h) / Vehicle Sample source:Spleen | Group:Sham / 13C-Serin Sample source:Spleen | Group:Sham / 13C-Serin Sample source:Spleen | Group:Sham / Vehicle Sample source:Spleen | Group:CLP (24h) / Vehicle Sample source:Spleen | Group:Sham / Vehicle Sample source:Spleen | Group:CLP (24h) / 13C-Serin Sample source:Spleen | Group:CLP (24h) / 13C-Serin Sample source:Spleen | Group:Sham / Vehicle Sample source:Spleen | Group:Sham / 13C-Serin Sample source:Spleen | Group:Sham / 13C-Serin Sample source:Spleen | Group:CLP (24h) / Vehicle Sample source:Spleen | Group:CLP (24h) / 12C-Serin Sample source:Spleen | Group:CLP (24h) / 12C-Serin Sample source:Spleen | Group:Sham / 12C-Serin Sample source:Spleen | Group:Sham / 12C-Serin Sample source:Spleen | Group:Sham / 12C-Serin Sample source:Spleen | Group:Sham / 12C-Serin Sample source:Spleen | Group:CLP (24h) / 12C-Serin Sample source:Spleen | Group:CLP (24h) / 12C-Serin Cer 18:1;2O/20:0_2 13145713.910569515 10725230.641064605 8735935.044283653 12064796.302846486 11106389.681755502 13202769.109304197 17573224.05056136 17710115.737282667 15989627.51535564 9316230.227859506 12010678.684474153 8030643.929844774 14516257.124232175 7983716.605361041 8389911.079084512 10548589.524081443 11871382.096767558 11417673.169469455 10469876.906041246 7724329.400197937 8523788.080742914 8158511.123559386 Cer 18:1;2O/22:0_2 24777592.596891534 23431886.693980176 20546184.28273615 21044909.00653206 22453968.533261824 17688302.695774984 29047970.979333654 28130034.139931966 31492768.514043204 22064567.694126822 22488942.467341114 17762139.25849792 24065676.661349494 16827027.872255944 17478089.527681038 21898615.928761855 22811492.17470565 22455042.147785787 21708346.062603734 17655324.113783035 17200696.936889153 19536322.23270113 Cer 18:1;2O/22:1 20215455.883111093 8626201.512325931 13066712.560727967 13627707.875779444 9845543.538610008 8865951.797808042 15155463.419324165 11076724.337273216 54780653.12722511 13148021.388633648 6612416.893740482 8360228.99869163 7654970.6124484 8259051.8172137635 10382179.784177061 20285720.867066782 14764213.155683117 11270680.505063547 17658813.57254867 8919942.875204198 13108219.844058499 16276964.610977814 Cer 18:1;2O/24:1_2 286869220.9815066 221655173.26965362 183539205.90972066 208936848.54221338 177649883.75598657 196712521.27712142 269084847.77734286 240047312.99472865 243177773.29985106 166900873.06586045 162205859.04848272 159157730.28986 189271928.94234565 159162604.39196238 169568516.47662532 205654052.2704959 198565377.45196477 190916792.15739912 179415765.99035352 134860907.89873806 166021626.9177366 183287088.12291113 Cer 18:1;2O/24:2 130706815.21244793 91892767.29568678 85389438.30091827 87668321.35382105 67729777.68559292 92590237.96571302 115996662.97591819 100505565.91709627 112327929.37110183 69729091.72463568 71075038.3876394 68555131.91627847 87609499.0936245 74655750.67322004 88065647.3567057 108305206.7956472 91651658.23745134 84751500.660939 81073000.60015053 46505123.740895234 81127714.2606131 61480434.316929705 CL 16:0/18:1/18:1/18:2 1131299.2942890606 1479636.6843711683 1476207.9537950875 560104.4047345748 1004376.8107641739 899167.7128940528 1446486.2873816416 914977.1528108399 1110808.4554674316 1531294.0917537413 1120799.790830226 516961.494551409 678805.2076359472 648093.7390175542 735237.0665268565 772686.3513242808 1581630.026143647 1144589.0510672613 1683660.220678579 854467.1571829028 841816.27775236 1466845.9132411804 CL 16:0/18:2/18:1/18:2 2687427.621949306 2671303.8500063308 2696271.8097584164 1547197.9511639185 2410551.34039493 2083546.1274168761 2431093.7441668212 1979503.3519583335 1842559.9364722192 2714596.189369024 2140224.5872332305 1390741.5396636967 1562340.065614746 1287445.8465644247 1501372.8849713986 1799151.8185631593 3017121.801437295 2185732.6773579535 2959716.5077543305 2011327.197498641 1699342.9849638317 2691671.3872295623 CL 16:1/18:2/16:1/18:2 1373286.2265601554 1163871.8191913755 972262.6496368754 803042.1440734544 1088113.210492199 1264777.903057763 1438787.4686389621 1119474.7227314615 846816.6859425803 1000985.777763964 1309693.2653843625 1038347.2905626133 1048890.7929843974 586661.6191180787 1129109.837733444 1096694.4684743437 1882700.8843129505 1462412.1651332355 1751998.5384678158 1292544.5399672224 1149379.4771140425 1356240.686122675 CL 16:1/18:2/18:1/18:2 20282408.992491342 19353291.271483265 17359791.44414389 12148883.006940134 18112044.289877485 17670393.391363468 16659952.616140468 16959845.606573097 12724818.096497348 16815020.35262324 17314744.126223978 12359854.361842588 13861066.700611254 7468913.730789729 12665702.274299545 13883390.66701974 25843149.106180917 18211730.273679577 24287838.416476123 15868692.611727329 13196883.858990164 15293695.322974287 CL 16:1/18:2/18:2/18:2 32251835.722350758 26151508.72255187 21964494.247682676 18278531.78228457 24434265.511440203 34596420.61603716 30973406.789164364 28328768.121613376 19788907.163868416 19412813.155249912 27682868.777003713 19547035.763479773 24549643.24722006 12079522.683053888 22662293.462583236 24543201.09352401 43418688.08623691 35154331.77260284 39570378.79139061 23717743.183652654 23461267.307237584 22459507.250177756 CL 16:1/18:2/18:2/20:4 1909199.8909711002 1540859.8860672347 1466899.3063077135 1237400.0544245949 1258354.7971533998 1874597.7847630177 1797717.7824917966 1207242.8361970105 1156750.5425960526 1277634.0256515243 1456974.71824126 1072317.4940751747 1238219.2951778327 682381.8513119348 1125225.0925244838 1239070.6555717282 1925848.089566136 1819776.5681881292 1946538.6930951194 1317775.2537870829 1456363.104233053 1409837.9531050886 CL 18:1/18:1/18:1/18:2 2200165.4344647825 2568600.695124001 2521024.125824698 1162551.4913798478 1349549.360785279 1188007.0067314806 1996785.5984345102 1289042.0371238429 1664353.2677408855 2232222.2352959584 1351983.8648139264 816744.1946570434 946274.4492180744 1034644.1273542573 965697.8470963247 1095208.435881734 1579187.1571204262 1162142.154952718 1692882.0271075969 968355.7589927894 1136391.8036847804 1530275.6986549972 CL 18:1/18:1/18:1/20:3 1083297.8496965675 1373065.8957393514 1358312.26393913 655271.771426984 670242.3840792979 597479.9430962662 947885.8118987876 592809.2070189464 891321.8757217593 1080615.7461474305 561560.3884343852 302774.6879634693 520139.1392028354 386329.51899404457 342637.4004578964 385065.15596467507 544811.8232831076 437955.9712879351 674588.0677806217 325253.7086453581 443699.11161352246 418402.47632969206 CL 18:1/18:2/18:1/18:2 39979831.99550573 37459382.61738372 37044285.22965688 23347065.718210597 28739546.593472037 28160908.617011722 29485168.752751496 32570530.529845368 25411334.456093892 34311687.72792326 29600286.527449463 14968791.598310832 21199637.308394413 14624360.009968115 16429199.664722055 21941646.884213377 37533834.22061212 27068867.898912784 37855116.602874465 20800460.020722736 18984635.593297176 23038102.611565303 CL 18:1/18:2/18:1/20:3 11293013.99446801 11348589.100442868 11599569.716090044 7010115.821536487 8383897.208254518 8032163.633982663 8864571.308566554 8604961.3183437 7997728.457807957 8406663.252943732 7077295.893301841 3822342.949436923 6075628.6711343005 3526476.2768512666 3310384.699817038 4039045.0777827464 7160777.2249189 6104430.962505809 8380789.219435736 4345917.165343418 4775372.732932279 4680954.256819075 CL 18:1/18:2/18:2/18:2 93965656.98797795 79029758.50484917 73998880.53048715 59319911.25109269 63078429.72845196 81810430.85596466 72312647.62580197 83203767.94172415 61892616.591740415 59884358.91090357 70761477.89760306 42448324.41936613 57350122.97852795 33821880.16150398 42388237.1663457 55277368.22441351 88577232.01909982 73498274.61314294 91699550.80474184 48820383.05498945 48967066.12837057 50624007.10074042 CL 18:1/20:3/18:2/18:2 22497039.611265726 17691324.155699994 20221747.561390873 14235536.342079338 15196156.339761209 18730613.903805662 17020333.931510493 17271655.847057793 14992617.48877101 13203299.880289035 15781347.536185903 8682482.258549763 14755939.411026696 8117673.0149348285 8653270.137513634 11363316.640594106 20032174.48980015 17281107.829540264 19182676.647467703 12809282.55233235 10628610.675173517 10046875.569782058 CL 18:2/18:2/18:2/18:2 130075504.11600868 98790256.14601423 90770108.50273918 91367411.88587725 86497646.07393052 139277045.15084323 104729240.84686075 131147922.5388832 88249065.8925757 64179312.67771047 95707384.8247897 59768973.209235124 87766521.52536297 46102456.50499908 64290151.51024501 79166543.42800018 119235096.36813048 109044014.61262 121708706.50445467 67494887.20557551 79119309.49385619 44081198.78775861 CL 18:2/18:2/18:2/20:3 16953091.628478494 13099587.932813272 12538092.149784978 10605545.09318722 9679223.913382769 13210618.277964998 12234442.808720645 12504665.95358622 9826451.265847426 8306728.079117661 13706720.424162867 8929224.708947148 12873113.914415311 6751181.733387045 10064007.764593428 11684109.80161017 18356301.189584136 14961368.369360918 17947603.901273932 12206876.41431632 9775144.490901293 9070999.849839842 CL 18:2/18:2/18:2/20:4 8953330.499404669 7444889.735855439 6874729.746606098 6163700.812637154 6469004.625298166 8230459.435938565 7402572.7942002965 6987322.254173327 6186977.5420768 5683824.516977143 7092172.625855404 4286639.342175153 5836107.240135439 3951985.8547392976 5521898.494306428 6030572.7617371 8069475.597912728 7979995.348140083 7897434.142233077 6122342.647416567 5858968.288457534 5607800.089370228 CL 18:2/18:2/18:2/22:6 1268526.0771873419 1354913.8611661221 1196526.7281069588 857156.9902816869 986265.9906334789 1069827.6061811813 967945.5546933213 915079.8645735455 799240.7414835517 749312.4429699202 1161355.5899035998 731595.8094074383 904480.2349625647 611496.5432011292 699555.8432892232 745230.814340129 1022605.3195414563 1046473.1058166933 1134128.2996896612 833052.5329707343 800670.9680647809 745980.059674361 LPE 16:0 13062190.45954698 8462548.222853268 11774162.848707374 7727966.246084132 5891258.796520568 7703959.075026168 15108067.41910656 11710779.84941546 17749642.378525175 10285258.999199731 5935699.549268151 5950083.749841244 6486315.1637846455 10801717.349794077 9295200.406659583 16155782.42986081 7651819.214701476 6596043.136582169 6780003.0958702685 5105955.196555184 7514548.240057985 12008998.861686738 LPE 18:0 62536466.787017725 33360887.56581147 48573303.67286993 44667399.42559807 28248367.491043527 28291877.87797579 71351700.40808696 45624224.33294668 70387058.43797101 33689716.37274477 26331321.90182768 20602288.72404808 29730948.16251429 34831250.258681014 26839198.593335137 59011332.785159916 27928741.763540704 26051319.25355798 23346098.886278678 14887389.721123954 29930178.1541015 36588976.71381718 PE 16:0/16:0 25751587.170930583 16829905.16190544 13147237.945512917 12231409.36343904 13919210.801974423 16742063.665167315 16312733.97366829 15254892.578926438 16151769.271086594 15437095.127791587 15642893.611738892 13373313.023403853 10232222.806918105 15865719.147349188 23020297.704950612 32783401.595054515 22319390.933843307 21204275.354795225 22394648.52482691 14758057.058671093 23511262.86245248 28254282.4329372 PE 17:0/20:4 12553643.663140072 9085543.91563047 9677943.508519508 9295612.646014536 8291429.138724982 8939713.829143196 9908886.765035113 7736409.194431189 8884132.493331417 7369500.26790616 7317047.890984611 4957534.714205894 7409966.722636727 7204993.782312036 7764164.499230206 10156475.967448413 8320728.608838714 8454447.903108478 8855884.878817962 5348792.860435119 10241173.78509207 10352828.752739754 PE 17:1/17:2 7153197.819029841 2816399.670712871 3247023.23661524 2400036.461530104 2688589.100335705 4400759.679980906 5052172.690773068 4125883.0113271065 3859944.3053189237 2764449.494314542 4471220.33656465 3433152.8062627153 2566005.429032218 2935108.833019014 8797515.464087041 11350860.773066638 6486656.643656804 5579609.3841310805 5538271.304704701 3241479.568279163 4388324.959964069 8446422.977661543 PE 18:0/20:1 4327234.248459372 2577981.3187955786 2358104.150161665 3340152.1387391267 2029267.651635668 3488395.009096975 3003846.081479565 3272160.563566854 2824071.96860395 1991592.3184396587 1863611.1771302295 1712777.3369264328 2278335.4850437175 2231052.232964362 1412080.2581076159 2367136.792590108 2244725.4320338145 2082561.1923014629 2360957.6976761757 1334647.3455800773 1974863.9704308377 2707864.090474197 PE 19:1/19:2 174876916.03100038 90567943.07123049 99635954.23510845 123257305.44796367 92480142.84289257 140830772.34950417 107048174.79576012 127512362.57289757 104000162.04930744 77514624.63671869 100771554.6272349 73456813.53409052 93016370.13207026 82051973.76622674 90083255.2688583 116399967.55518205 104931689.86946549 101204131.37498024 106280804.7437994 80686461.99636844 92981731.95413524 114053791.26813322 PE 20:2/22:6 10758138.11728467 4472070.315524151 3198220.344228249 2299863.276504598 4970145.621770384 2718598.2464272813 5285739.929418572 3155176.6805741135 3175697.5309923165 4215674.108635307 5503228.902847571 4649868.270923042 3169378.7008614116 5389758.343162249 10288199.40718566 10581086.050298803 6058428.829984133 7360745.577081903 5964189.889399772 4352741.036840051 10888701.118477928 6210589.856567374 PE 20:3/20:3 942650414.4848543 724715864.729087 725556980.3557339 773771683.134201 553140448.9488182 779434858.513805 808686901.604434 779064221.3804476 810516101.9744225 578920244.2701628 560646796.8526181 447560736.3552601 581907254.312886 565266105.0506003 566719902.6299434 758609831.2795855 713232876.9344727 618682535.8401778 632010486.2571166 416261132.03239423 565181425.0148957 771065712.3336244 PE O-15:1/22:6 1395800.6908376052 663394.8391166658 638545.4499551012 1021984.7890993011 590603.8223451684 1033833.412766408 852491.5378314178 1020211.7400007184 744615.8594688444 375948.1312555632 707700.789710132 388084.7814129241 763642.5245244475 552435.3139727573 814626.8337286358 1234019.0895996727 965712.1957541052 826820.3325209212 817003.3100871788 582473.5231321601 855176.9211792246 882224.2867169149 PE O-16:1/16:0 6016136.967876483 4293615.090105244 4965510.90058357 4055550.1043154006 3997240.9975461112 6656038.4519266775 5434453.621102294 5975118.855285923 4795965.491305715 4277646.839490457 4401958.171599995 3941428.3695583683 3817101.9411855987 3188234.5855621668 3320431.1452012435 5006980.237375412 7422591.643273026 6393353.08480019 6487663.885266323 5028858.527968045 4135850.0999629283 5209893.864960174 PE O-16:1/20:5 21187572.456768077 12530002.123566698 13383216.549923863 18116825.621931348 7514345.388036991 13926161.930096503 18976867.802328028 19172897.454514083 11036217.75310003 11201321.852222381 7608993.9013118455 9142500.742926518 8778955.36534045 13821082.042337503 23273881.811811283 18863614.05861986 22866280.21218057 10971306.978549328 10768282.911723232 7129072.717854609 16451642.299462683 17959743.395148885 PE O-16:1/24:4 36938656.77680971 16028070.73188218 20952517.386496566 28832509.7709257 14090623.828757547 35757349.380073085 23409356.851607386 23864458.403770167 22454158.502618525 16623560.86926439 25243715.112830464 15350373.316123229 18596906.724054947 14598527.36357852 20705297.416995198 24854012.963368166 22308826.230011776 30733352.45114187 25379319.918124527 15292456.635946747 20802805.66099133 21023020.05585378 PE O-17:1/20:4 14884005.015356043 8287094.664562368 7852967.606231743 14205159.684208827 7986984.142104063 11142251.264481936 8487555.070595108 9763963.027529923 8640866.70219052 5928253.88004157 6538784.082016308 4485658.235581515 7185256.349019611 6663409.365645432 6072717.6201998955 9560097.558618372 6502979.506552393 7139122.072518621 7113905.868843264 5130498.85568195 7053763.104501937 7907356.120151126 PE O-17:1/22:6 5731779.441166511 3480892.5243886774 3466042.62902335 5198486.362670075 3160338.708907715 4386579.870497336 3653702.0267093913 3627755.8349557384 3578219.6260832134 2500947.055192732 2889485.0790940905 1830010.9492197088 3127778.2509276797 2780054.4479910405 2954498.054979172 3599105.7046802756 3214737.3826997033 2934030.6664934936 3152717.377009729 1709604.2701822987 3184496.7108270046 2866635.0605234215 PE O-18:1/18:1 52679136.84481706 27488277.951401547 33226834.904215917 54999749.15504823 28243308.72389198 57557008.25255415 38805688.47211988 41009182.039118335 34309831.987827756 18182013.60328772 23324211.821197063 20752255.570328694 34372268.29351788 26246466.81797159 22858249.6099318 32585750.98591744 31336878.96588245 28913605.699355733 28211543.06445283 13433166.992595881 22449174.401042785 24554701.916705925 PE O-18:1/20:1 8860099.0450237 6721915.578327432 6546515.858627796 8431632.23548793 4817967.814838144 10043801.094728978 6198191.506975883 5980946.329100844 4694862.658076007 3096406.422917614 3650367.887157051 3671635.767064782 6627633.879118969 4798456.013825527 2609539.215663326 4037106.1826913026 4094474.482838545 3914918.192992638 3835815.0363844107 1542432.3066395079 3469846.3893875508 2249654.533260943 PE O-18:1/22:5 132975463.06631546 71438353.17103228 76289528.81859824 103235730.40406807 55748208.64612235 115104467.01100624 79144410.60144396 91077009.27933459 76410335.91231231 49846846.54128797 58567233.210026555 52285528.260326475 72694962.3710965 65810865.80451969 67318470.45241131 85871108.57104966 83641521.49632514 64634067.6494535 65596611.67719589 52433876.697829425 60102801.29100268 88190352.44858798 PE O-18:1/22:6 467273543.26030904 269572738.77765626 287438833.7481168 382456657.2360617 243405455.10025907 362963117.8722331 304539140.7950732 319137439.3679606 284737546.4149893 186565158.31373915 230848149.82515347 188209616.6524061 254942211.06439972 227979550.32937014 226396471.0997404 276249777.617168 277994822.42417717 236601771.04615504 243515703.96796367 179055570.9600155 215037956.73000035 270155387.43046474 PE O-18:2/22:4 184385124.49040002 109362027.11643827 104099471.04099247 145049992.6274347 92485133.35314372 144071569.0285523 115115968.10282378 113030774.68386915 104372015.96579961 75814478.34192432 95505201.14320795 75160713.72231513 66655370.67906355 90184969.18012416 103092053.45838185 147191024.16150612 121105308.72249278 93118553.87417115 109858404.75091653 40223074.47379003 86116138.55691308 98063898.39424023 PE O-20:1/18:2 10986464.165319964 6472401.286184831 7800954.471456428 9814104.813004153 5757806.1644405015 8380259.030001932 7966210.310482647 8251958.389982182 7245605.753594856 4038727.1942615034 4822174.554625744 4067022.44960097 5921179.0947270105 4995521.289171402 4183188.352620813 5236282.635051505 5577820.414385587 5188390.337108111 4295282.698212097 1482890.2740237203 5000023.159863189 3430645.0062909937 PG 16:0/20:2 12023922.778607253 4903935.253937936 8821647.942425903 4326180.081135098 4157128.0782057727 6509111.934958002 5092492.376003853 7754272.464800274 7067166.494376329 4902419.843725596 4572459.961295343 4053175.0229788157 3991109.7637148974 5288480.951097063 6542811.250086788 7277398.385456425 3695900.3059033817 4339166.552604678 6300087.61149919 3590263.3391530206 5679711.115395387 2502011.2291215477 PG 18:1/18:1 450218708.8418659 197674063.58770457 235295613.79250723 314936413.6412141 171761300.99648046 217625462.0973452 244110274.15362573 293429984.2805495 201169714.2021096 159016862.3926521 173114350.92459753 126607493.2232072 159295536.7052073 190502605.09447423 256910955.47676608 276109156.1728544 232041892.3038822 154157048.0673991 211446975.1460175 97670346.77372412 255212668.07539353 239806485.54090938 PG 18:1/18:2 90172450.86915722 39981568.62112173 50695782.565310024 96138883.8089923 49533989.400735125 108050921.65808682 62878666.03490281 84017384.239567 53696420.85020807 34123881.34685969 49029994.38341997 67348403.23462495 52067821.27977968 61334990.925114 67679927.443891 83466576.4422516 71060961.9172821 51507872.15600568 62619962.61576483 48346387.53193051 61255708.58643235 75955745.33905947 PG 18:1/20:3 4267885.975584588 1020616.8425931028 1125024.3716558828 4811063.465665477 2082566.3414265374 3622816.239131515 1603714.098353983 3224000.8168679145 1810968.379967637 984002.2709790663 1865287.9647528916 2012451.324588229 1919387.4406498028 1708069.3365763493 1753354.2243244473 1949391.010453082 2749376.314923805 1732423.53612361 2639111.7034598957 1765354.7146155904 1466674.150673268 1839318.6773857656 PG 18:1/20:4 62371348.72463267 27905832.316763308 30683513.983852174 65655784.62856944 42248868.13002056 42891123.965049945 29205522.39392463 49672696.985301204 33081880.04725812 24134506.576751452 27995164.565944143 25496243.444315486 32371153.060835306 38361752.88140088 42838262.16505164 48051592.7870192 34360163.84819985 24937144.438810065 33363147.166893966 27574303.523949925 32534138.428499818 53342476.79275473 PG 18:1/22:4 101926277.85731065 46787916.95211872 55841371.363569595 9479829.181414537 3702088.1569978227 11028268.505902715 65666796.02982463 6758134.4365283735 5091208.399921913 35318466.699034296 5099855.16185494 4035687.4533249675 5259900.607218462 3467139.430192112 67042333.33826555 86561440.49914527 5674260.726165364 6328650.304581284 7350538.856399118 32714815.33077737 66790583.779323824 62217633.53395363 PG 18:1/22:5 29305196.504591472 16195581.21240049 17440036.32302658 18946499.5549354 16846521.03387441 16715006.85642646 19654649.22117737 19760393.225382634 16175806.07966215 14302561.318960441 13488421.894846523 10286025.377067331 12439476.519315276 13288507.819865178 23282363.06162178 27228307.532017574 19509967.945421837 16549842.46225407 17399662.810619846 12463454.545599386 19186472.0262642 26661021.112061862 PG 18:1/22:6 49967292.176186994 35942576.70776504 29163979.62743565 46112719.01985213 22618158.619985368 31840920.577270813 40214741.190430515 32867298.1444504 36578731.96077925 28288362.215960745 22169317.246360216 18030224.49458299 23278920.226164754 28875609.0755852 28308122.323209673 36148758.14482165 32555754.85488962 24820388.15644133 27009697.173087876 13763191.345875613 21993164.64806902 25558978.22228919 PG 18:2/18:2 18686809.742781524 11201970.986621007 14784439.34411404 9397466.574977878 8737981.093760977 8186238.046753757 15102960.435396675 8416676.000019629 13100250.78313854 7916964.073526118 6123528.083653195 4634670.698913371 6240503.272875438 8869599.805732185 10487770.66969459 12370112.087324169 7806303.722926216 6492106.291792686 5886214.822500097 5212899.9794293735 7991643.238014184 11191805.707378201 PG 18:2/20:4 69330901.51477402 30137060.693344153 34178965.22981982 61289835.24666352 48965785.96747986 46591325.890502304 30404356.20910003 51336200.12370708 38629318.88722552 26008719.394234497 21330307.75001326 26368077.188738313 32386662.305331197 44399910.4725967 45562298.836415045 53555185.897724874 28048295.953917705 23645039.947091624 27990940.693711385 22216326.067105923 39482536.090927556 43460416.26267454 PG 18:2/22:4 34994472.36506421 17625866.173825394 18937645.536022417 33458288.300099816 24910221.25410301 33271971.22311157 25031747.188761428 31839826.93657603 24297624.45189195 13742661.87988874 17463477.243705947 16625875.060629737 19838429.403993536 22136956.679825544 18233550.712604534 22552624.61996866 23681381.83055605 19971504.196186986 19192548.507662848 19685496.2274585 18344228.12233015 26080722.357549217 PG 18:2/22:5 4770642.9795218855 2936119.227540075 2429028.3456557104 4837646.98336041 1787257.5821894244 3977986.08786243 3456708.7370231734 3106500.2064597565 2814301.787156115 2139153.424644073 1612923.6539904843 2475980.7441460514 1905393.4717856692 3450800.88689471 3831348.4908382683 4556123.565309429 3569067.9321086216 2465201.666975961 2558296.282192463 2028247.818447339 2558820.730866014 2590276.9264589744 PG 18:2/22:6 55750576.36677183 64696521.08014197 50569432.90866311 63181456.46756592 13577668.563129095 59877324.779066876 73819963.69348954 28817534.43136341 62373375.610053815 47429629.91076191 20096991.943277664 24873806.55722503 19268851.07199169 46998326.50653355 29364411.50410209 64455206.059267394 44419330.95793886 31775288.5456436 25077927.252512608 15627126.263641706 27623520.306070432 57638171.22548721 PG 20:3/20:4 2590094.885949892 817917.7348673445 671568.4143511883 2142709.7718806705 1132313.6771017346 1319941.9914572404 608217.4727527677 1611525.3424878947 974049.8507159043 593114.1842516992 562576.6417952585 715632.5646575487 881475.7396681838 1039217.6118739485 1417973.5426266207 1582321.7090666194 971721.9962753743 720937.4406091039 1008710.3065715133 783609.6710746345 1093896.9421717613 1425675.6377990537 PG 20:4/22:4 22318879.11257889 10168632.75822413 9699795.218010651 17388564.045534007 23165387.724894524 15691629.239473037 8208979.988493364 19143540.11456143 14732187.166982073 8844461.289186258 9416994.17354605 4412893.314499142 13018682.015708167 12339702.257346852 11983228.806437451 15725174.668809813 9554189.50828847 10359681.5383801 12596348.937961614 8889364.417704824 11838725.810770582 7264872.446943933 PG 20:4/22:6 25316749.987006832 21025101.862380907 14070654.48351701 24116069.487733822 15296390.029413525 10433377.174209217 15501052.559907654 14710749.985938124 18896382.149819877 15618965.569402548 5829849.01799646 3848245.521783263 9697679.060818618 15416347.91693988 14860459.043915909 21323654.694209643 8667581.307129964 6800980.38141299 8618746.38714628 5066293.900966816 11718719.81293019 10657545.510006849 PG 22:4/22:4 1064415.8853933478 728374.4078448432 687242.673473325 1540532.1352702966 1842182.9155814208 2216987.7557915845 688218.4194122618 1214455.6943474733 899476.6955890831 492351.7198533667 1184015.188744258 452491.8467950589 1197318.8439967763 652826.1053426043 592250.5763532651 1009041.9175841586 1423254.0533816416 897184.4276748956 1383906.5767454861 346434.74695671437 512707.6236769872 3940.6577630612414 PG 22:4/22:5 1133670.9569556846 707457.1704292783 498937.43592935486 1009529.614643234 592113.5589815197 1051127.5248966399 660774.761159159 882221.2653731313 812790.6146208211 486701.11467998807 587298.3528149481 392524.934567843 526735.9291589911 650508.1594744906 591691.9574271193 965702.6857984858 954799.3666436875 643540.5324310099 883933.0997958771 529313.3756537174 451470.6969699395 586753.6305414258 PG 22:5/22:6 3074700.888569217 3317530.270544652 2351017.8629321824 2938266.1165069635 3899280.301201524 1666860.9790051451 2816343.851258565 1922682.8617453629 2442727.1065163384 2260056.926738389 1216866.0022542733 430099.6589324214 1253631.5142217414 1430719.104599847 1295194.089571516 2081593.4505630438 1709367.7062955769 1390511.3109130617 1515673.6717118078 474977.65758008405 1203114.8580474737 1774098.5638170033 PG 22:6/22:6 10942749.229258852 13103096.792506663 9768270.96861174 8781785.109527845 3835789.5416811844 4279160.197574652 13170703.444384532 5154034.319304749 11680974.152294846 10121722.49328082 3819257.5681660413 1941257.604725523 3177835.68375247 6736121.178487807 5703091.46194864 7744818.825680813 4450046.954628716 4109307.328453478 4227707.020418004 922927.3455219116 5297462.450028946 5944075.023621042 PI 16:0/22:4 16430184.83132391 18010259.826795015 28346830.742986657 8429883.466017172 16686618.900305167 17480636.424714033 17190594.18547051 16557666.679754874 16753067.043030206 16497179.617634557 17840076.21969644 12578771.762836453 12523375.566810595 14664474.82790281 14790751.402908893 16697437.594636587 17915792.42205758 15785805.790081225 20701888.895598713 16165869.895403627 9289765.15616745 14212260.439574743 PI 16:0/22:6 5172789.888114857 7012389.58301551 9374045.421735764 2343212.511621335 3513933.1718459353 3411962.7010414465 6011543.9697218975 3792704.1485916516 5292333.410518436 5152382.065828353 3326925.561824322 2706797.9157082424 2359938.308321265 4389851.571100389 3965134.3857363323 4206883.71355998 3545743.3139918335 2811759.2698951685 4197118.461081161 3823486.4478297327 2669553.859995917 5342730.840018443 PI 18:0/20:3 10228909.299150942 5720497.465855696 10822478.30584108 5079990.979369843 4354061.399709388 5798325.434316749 6091891.962538206 7097459.610319967 8041890.791539064 5470702.104582563 6958214.050041449 5365830.487015328 4309311.776295453 6620351.585074961 7373379.719618305 7724079.604234345 7264241.451870336 6116491.984793816 7860450.632162057 7544975.098079556 4895962.3343296535 5843197.384321689 PI 18:0/20:4 1128087603.2693324 810508995.1080128 1141342698.2860932 681334840.6415037 717239247.1924208 735801294.6912385 812924030.0178719 972725598.4493473 799664217.0253656 616952981.2266911 642962423.8648651 531421473.0891515 552717721.5785342 810506185.4491838 715241642.5006168 813874507.0800796 625669265.2298225 544400675.9868641 679731903.3342526 601927588.3175976 434169020.1306074 579503174.6337429 PI 18:0/22:4 18338003.397634923 14463555.177150605 21294445.85338248 9435807.049341746 12502672.76248542 11823585.281390626 11713001.317412676 12898932.60750633 14439742.320921915 12255181.088002156 11400034.368185382 6813076.508424716 8321502.510030712 11491516.304849781 10453021.950217571 12876382.174621174 10769282.35998904 9101219.087495001 12127069.941031259 8330776.115931335 6417940.0284234565 7323436.581659735 PI 18:1/18:2 20932890.496796653 8544121.98472194 19271193.50717641 6824732.690627594 7310838.13982233 7402371.215256549 7778311.422979202 12756575.505174994 10125546.801524498 6543110.141554094 8511346.912312772 7617376.127178923 3429192.6538732373 15444827.51093734 20141696.12199366 22634813.26379304 8142568.178822019 7505051.067557137 9664906.675692318 8113419.830483739 12778318.71742766 13112907.334080167 PI 18:2/20:4 5450687.173066732 3009355.0731819235 5256226.714530905 1300701.4019755058 2265624.241107536 3534210.8590323026 2581188.159669049 2956236.0506257806 2629471.6086435206 2530382.342414351 2780454.507653434 1919466.2156455424 1090620.6861756751 3888280.32943823 3939560.4154423885 4646435.722337311 2142187.3743705866 2007461.0412605626 2655467.8907587794 1720024.0733124737 2938358.2900178717 2873464.8606308177 PS 16:0/16:0 4212616.492997944 8244640.532206253 9361096.107733112 2310240.522255924 2768295.7304251664 3094670.0430785445 5679962.921894678 3777489.339275216 5841480.391782376 5282694.403332445 2437269.023505394 2304703.8637262485 2689728.103600967 8484570.779556094 6805446.110376171 5606298.536267903 4238559.04953229 3313806.1425683787 3805754.3441080935 4344581.026382891 3280141.261703534 6493585.731046389 PS 16:0/18:1 10275722.628897572 7149328.150123952 11845472.332253776 4292539.609337399 5131962.75964691 6017636.922769192 7325875.89770065 6458391.301592269 6762230.939207475 5517187.024186845 6734914.779583114 6011511.336378265 4117549.457414346 11102695.587149965 11349808.978242204 9162786.49754898 6645072.998615017 5184807.642051666 7273539.357719123 6392491.534160551 7144684.228233574 9168259.553070622 PS 18:0/18:1 229202380.19159698 119820653.5076933 157242664.71495363 144197732.42085525 105526658.28449535 174911328.69053087 129238110.622883 172269032.42157596 119815329.34452856 82730681.9348196 125806138.00047103 104886401.10319157 111842950.66958793 145937636.593777 153545097.80199015 152493102.3507987 132386693.21998097 116229205.12903419 130375460.6813624 127789314.24355337 98163083.06593964 114266872.45706204 PS 18:0/20:5 48895836.5433758 34242210.20226706 38666961.98771224 16828853.558100566 23630959.5467922 20354751.689346436 19807374.287728425 21292352.06232334 17527110.628078297 25655660.77028105 15932603.246682247 18262735.930977564 15463681.223690862 26698098.42469709 34066032.2143113 24152688.888660528 18135235.21085338 14490986.131301763 18643600.34057056 15515721.719459532 19080730.947618835 24899562.712532964 PS 20:3/20:4 31246159.05808086 28944988.487123966 31633105.14199295 9058608.712539189 18659331.016762264 10948401.532387797 10292663.82835452 14316046.73271919 10850160.707907211 25558254.41472342 11136448.409601795 10546119.036350554 11731623.258730005 13812555.119447185 15612401.392590586 11245182.579675404 12010483.64066651 8261489.050725706 13476899.278186202 9211551.961476505 10636559.25196848 10486073.340303533 PS 20:4/20:4 12975812.0198738 7764000.417630356 9539174.68226113 2157779.0204960927 6122218.660609344 4152312.737267906 3034245.2830909453 4187767.7894875123 5318241.9687970495 6339977.822293142 6278790.505377989 5440689.82390526 4356226.01768577 4385501.228853816 5714513.529375481 3360305.402353008 5484656.569901757 3452117.6531808903 4752104.819434236 4809748.363436602 3877831.913779593 2644796.5781870573 PS 20:4/22:6 10336348.739297036 6905267.816446231 8125843.715845681 1636390.2698405117 5434895.8507015165 3374594.2857547337 3672365.254217598 3554360.984839124 3783792.2172639584 4931186.432528147 5589541.309256888 3807966.518548623 2970174.5134816864 3695360.221809736 3600725.9331052885 2691733.2652523783 4191954.491596254 2892768.1211795406 3894219.1744429404 3019968.9246820416 3085803.903783031 2712141.433521996 CL 68:4 610369.1684790765 611789.908762701 557116.4215716418 130204.87085737858 464705.1624051286 315712.3626544923 553955.0967301088 469485.81684715603 309286.578078071 719850.9967992759 430280.5665363063 156123.22395500058 179389.31725279617 82665.4661538008 291923.79543620505 321853.20871642715 998655.6255045137 557996.6098705229 965583.5712631394 224870.80025139326 163736.15840811736 723482.9706970234 CL 68:5 677935.7758234149 632513.174630685 564776.9752870082 409703.283177343 711445.0967789266 546837.364931035 664888.057674524 528425.8164669541 358474.1943918422 628879.5703279905 589600.8676812665 428540.72751400573 400320.8717635689 273187.6746312429 490641.24423013715 466437.27933988965 838388.4830243954 645464.6157413867 818216.3007192077 623744.382233318 477256.27561847033 712010.8203477826 FA 22:6 5164392.71983959 3520195.7029137923 2970080.1385840573 3550946.490390888 2619814.2005229653 1930484.1882420697 5124562.90139179 3347401.9260206106 5296758.760091017 4497699.82212948 1501166.4140549232 1066384.5366581294 1485918.8676013274 2988125.960888922 3078063.3102427074 5900854.085745322 1436952.0267496232 1413236.3168529335 1255570.7205678509 825834.1090648598 3149667.009601128 3731206.763489241 PG 34:1 99299519.50354277 76879522.89266382 70178474.79284804 36603291.7182482 53856658.71024944 76674800.72238201 85963168.86082646 93193552.19422148 69702537.42830716 59176551.18031824 53147059.86906778 48020503.6611316 30527289.041024588 63980810.22018412 61120062.9612475 67381947.20674099 67245948.40884022 39513771.24412582 42630297.30180765 48063044.79417169 48979047.84546733 66604766.320704825 PG 34:3 703767.3272260339 174036.8677867177 166232.45104652186 733731.0148310678 332353.88868517545 1026833.3179407555 566915.0891880877 742814.2009318006 482167.63637399825 273877.07410684257 596294.175618045 863612.580345119 416797.1595141552 643096.5212950802 803669.7199002894 911696.1349442559 1049374.130027988 643994.0741320272 708206.8006736288 692350.9809138904 515210.21365018276 1251171.2986754442 PI 34:1 235143620.7092471 158872804.0127657 154760633.4309427 137161364.4138211 121992981.28610753 134997710.08075348 118201924.4942563 130395774.67243604 122530519.94410695 110993463.47821723 118477672.78370707 117425017.97359045 122381323.87786882 120522981.98448454 127956586.91434143 110082430.6115038 122235230.47171877 104515710.74123254 117004570.38719802 93789754.47716708 84746434.1260675 97673839.65360476 (+/-)11(12)-EET 16513751.347882677 11671833.28864259 15387468.656673478 8901899.467018817 11083538.664589537 3283365.875990938 10123868.14171304 2881847.368498597 9702574.038083974 736626.505181031 1579130.1304601291 5346348.0892795 6547115.062145285 6305192.388363761 2860898.248238379 2314165.9055210045 2457796.7459509047 3539517.7975279507 2756097.8790299166 1654804.7434505734 1948425.0257169437 4243866.990592011 PI O-18:0_20:4 6953134.529404261 3705680.630863087 5281018.903386098 5035956.603447935 3127652.9050817764 4235588.0271470295 3147034.9218506087 3562432.2912794147 3229980.5035878858 2501845.368749207 2597774.7753223237 2043352.307798765 2879414.6457548374 3691981.4148955187 2869708.0571480873 3717642.147237085 2299675.139359348 2625692.4076268636 3069454.4688738645 2005194.5781359074 2377643.5895447666 1791265.5638208266 SL 17:0;O/16:0 3017847.1593410284 1230423.9373587966 999501.6861763786 2336308.025177205 1501108.834120831 1546130.3433534645 1028851.5947276308 1315078.1843401555 1524130.6014385389 1144908.5201137643 857490.4128784143 1167404.9173434484 1117852.4862785058 1838921.6907272406 1607107.2861380994 1778108.140464309 1221021.1668242663 986996.8801634426 1597754.3014993041 1428519.1373091612 1472554.1812336587 1587342.2674585409 SL 17:0;O/17:0;O 1978062.3679587892 722400.7669503873 744847.7044138062 1550151.7944060918 997903.9621031306 1168438.6779960066 628880.2905892805 867163.475628719 1007123.5403860485 780442.5794427207 642635.1127175231 728804.4233801053 705280.253849923 1239856.5091397858 1124928.432437351 1148428.9207355143 892867.8551249085 705503.0857035107 963889.5958876859 893178.7345703434 955383.8769252801 935627.2942973145 ST 27:1;O;S 4710383.149335042 5324608.383211633 7844817.791544223 4541518.1682555685 5896072.107041795 4596574.861140824 3721882.759390331 4405200.559244295 4280555.486197464 3120745.3307304066 2126592.6326258476 3825246.507957858 3277419.6486327103 5212584.698003274 4841462.671775764 4206952.986611228 3052128.098508904 2633567.0990030905 3274717.708563251 4936390.023532096 2686908.9305537213 4238970.420257238 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Neutral_masses Retention_time Cer 18:1;2O/20:0_2 639.57984 13.83 Cer 18:1;2O/22:0_2 667.61095 14.403 Cer 18:1;2O/22:1 665.59597 13.808 Cer 18:1;2O/24:1_2 693.62676 14.382 Cer 18:1;2O/24:2 691.61104 13.909 CL 16:0/18:1/18:1/18:2 1429.00327 15.878 CL 16:0/18:2/18:1/18:2 1426.98746 15.65 CL 16:1/18:2/16:1/18:2 1396.93984 15.135 CL 16:1/18:2/18:1/18:2 1424.97174 15.412 CL 16:1/18:2/18:2/18:2 1422.9565 15.181 CL 16:1/18:2/18:2/20:4 1446.95577 15.111 CL 18:1/18:1/18:1/18:2 1455.01811 15.89 CL 18:1/18:1/18:1/20:3 1481.03282 15.915 CL 18:1/18:2/18:1/18:2 1453.00328 15.668 CL 18:1/18:2/18:1/20:3 1479.0182 15.695 CL 18:1/18:2/18:2/18:2 1450.98801 15.452 CL 18:1/20:3/18:2/18:2 1477.00294 15.482 CL 18:2/18:2/18:2/18:2 1448.9722 15.221 CL 18:2/18:2/18:2/20:3 1474.9872 15.287 CL 18:2/18:2/18:2/20:4 1472.97177 15.166 CL 18:2/18:2/18:2/22:6 1496.97081 15.075 LPE 16:0 453.28528 1.416 LPE 18:0 481.31663 2.018 PE 16:0/16:0 691.51553 9.895 PE 17:0/20:4 753.52994 9.116 PE 17:1/17:2 713.49946 6.414 PE 18:0/20:1 773.5921 13.825 PE 19:1/19:2 769.56134 11.025 PE 20:2/22:6 815.54575 7.877 PE 20:3/20:3 791.54638 9.764 PE O-15:1/22:6 733.50349 7.222 PE O-16:1/16:0 675.52096 11.422 PE O-16:1/20:5 721.50514 7.425 PE O-16:1/24:4 779.5825 13.276 PE O-17:1/20:4 737.53535 10.4 PE O-17:1/22:6 761.53541 9.596 PE O-18:1/18:1 729.56713 13.562 PE O-18:1/20:1 757.59817 14.122 PE O-18:1/22:5 777.56719 12.107 PE O-18:1/22:6 775.55148 11.071 PE O-18:2/22:4 777.56715 11.297 PE O-20:1/18:2 755.58267 13.713 PG 16:0/20:2 774.5402 7.913 PG 18:1/18:1 774.54065 6.541 PG 18:1/18:2 772.52493 5.344 PG 18:1/20:3 798.54037 5.747 PG 18:1/20:4 796.52504 5.157 PG 18:1/22:4 824.55587 6.233 PG 18:1/22:5 822.54023 5.744 PG 18:1/22:6 820.52485 4.859 PG 18:2/18:2 770.50946 5.198 PG 18:2/20:4 794.50963 4.285 PG 18:2/22:4 822.54064 5.132 PG 18:2/22:5 820.52452 4.37 PG 18:2/22:6 818.50939 4.07 PG 20:3/20:4 820.52486 4.589 PG 20:4/22:4 846.54013 4.948 PG 20:4/22:6 842.50946 3.933 PG 22:4/22:4 874.57107 5.966 PG 22:4/22:5 872.55633 5.05 PG 22:5/22:6 868.52477 4.337 PG 22:6/22:6 866.50912 3.744 PI 16:0/22:4 886.55686 6.695 PI 16:0/22:6 882.52554 5.189 PI 18:0/20:3 888.57194 8.122 PI 18:0/20:4 886.55671 7.277 PI 18:0/22:4 914.58794 8.851 PI 18:1/18:2 860.54076 5.906 PI 18:2/20:4 882.52503 4.684 PS 16:0/16:0 735.50433 7.067 PS 16:0/18:1 761.52007 7.334 PS 18:0/18:1 789.55241 9.762 PS 18:0/20:5 809.52031 5.896 PS 20:3/20:4 833.52051 5.533 PS 20:4/20:4 831.5042 4.617 PS 20:4/22:6 855.50466 4.346 CL 68:4 1400.9714 15.613 CL 68:5 1398.95516 15.382 FA 22:6 328.24014 2.044 PG 34:1 748.52396 7.503 PG 34:3 744.49352 4.186 PI 34:1 836.54111 7.057 (+/-)11(12)-EET 320.23504 1.105 PI O-18:0_20:4 872.57742 8.419 SL 17:0;O/16:0 589.47394 5.13 SL 17:0;O/17:0;O 619.48452 4.499 ST 27:1;O;S 466.31141 2.695 METABOLITES_END #END