#METABOLOMICS WORKBENCH Lxu_20240905_050109 DATATRACK_ID:5174 STUDY_ID:ST003469 ANALYSIS_ID:AN005704 PROJECT_ID:PR002122 VERSION 1 CREATED_ON September 5, 2024, 7:59 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 white adipose tissue to support understanding of early ST:STUDY_TITLE metabolic shift in presymptomatic sepsis patients. (Part14 mice white adipose ST:STUDY_TITLE tissue 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 white adipose tissue from mice model revealed early septic ST:STUDY_SUMMARY biomarkers in white adipose tissue. ST:INSTITUTE Leibniz Institute for Natural Product Research and Infection Biology Hans Knöll ST:INSTITUTE Institute ST:DEPARTMENT Microbiome Dynamics ST:LAST_NAME XU ST:FIRST_NAME LINLIN ST:ADDRESS Beutenbergstraße 11a, Jena, Thuringia, 07745, Germany ST:EMAIL Lin-Lin.Xu@hki-jena.de ST:PHONE +4936415321265 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENDER Not applicable #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS Bl6J_23_0194 SA020912 Sample source:White adipose tissue | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-025-SA020912_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-025-SA020912_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0271 SA021007 Sample source:White adipose tissue | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-018-SA021007_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-018-SA021007_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0193 SA020905 Sample source:White adipose tissue | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-032-SA020905_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-032-SA020905_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0267 SA020979 Sample source:White adipose tissue | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-020-SA020979_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-020-SA020979_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0203 SA020965 Sample source:White adipose tissue | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-028-SA020965_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-028-SA020965_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0197 SA020926 Sample source:White adipose tissue | Group:CLP (24h) / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-021-SA020926_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-021-SA020926_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0189 SA020884 Sample source:White adipose tissue | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-010-SA020884_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-010-SA020884_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0199 SA020937 Sample source:White adipose tissue | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-011-SA020937_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-011-SA020937_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0204 SA020972 Sample source:White adipose tissue | Group:CLP (24h) / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-015-SA020972_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-015-SA020972_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0268 SA020986 Sample source:White adipose tissue | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-019-SA020986_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-019-SA020986_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0274 SA021028 Sample source:White adipose tissue | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-014-SA021028_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-014-SA021028_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0272 SA021014 Sample source:White adipose tissue | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-024-SA021014_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-024-SA021014_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0202 SA020958 Sample source:White adipose tissue | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-034-SA020958_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-034-SA020958_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0270 SA021000 Sample source:White adipose tissue | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-027-SA021000_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-027-SA021000_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0198 SA020931 Sample source:White adipose tissue | Group:Sham / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-012-SA020931_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-012-SA020931_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0273 SA021021 Sample source:White adipose tissue | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-017-SA021021_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-017-SA021021_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0201 SA020951 Sample source:White adipose tissue | Group:Sham / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-013-SA020951_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-013-SA020951_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0190 SA020891 Sample source:White adipose tissue | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-033-SA020891_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-033-SA020891_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0192 SA020898 Sample source:White adipose tissue | Group:CLP (24h) / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-029-SA020898_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-029-SA020898_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0196 SA020919 Sample source:White adipose tissue | Group:Sham / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-031-SA020919_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-031-SA020919_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0269 SA020993 Sample source:White adipose tissue | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-026-SA020993_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-026-SA020993_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0200 SA020944 Sample source:White adipose tissue | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-022-SA020944_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-022-SA020944_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:White adipose tissue | 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:White adipose tissue | 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:White adipose tissue | 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:White adipose tissue | 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:White adipose tissue | 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:White adipose tissue | 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:White adipose tissue | 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 White adipose #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 ST003469_AN005704_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 SA020884 SA020891 SA020898 SA020905 SA020912 SA020919 SA020926 SA020931 SA020937 SA020944 SA020951 SA020958 SA020965 SA020972 SA020979 SA020986 SA020993 SA021000 SA021007 SA021014 SA021021 SA021028 Factors Sample source:White adipose tissue | Group:CLP (24h) / 13C-Serin Sample source:White adipose tissue | Group:CLP (24h) / 13C-Serin Sample source:White adipose tissue | Group:CLP (24h) / Vehicle Sample source:White adipose tissue | Group:Sham / 13C-Serin Sample source:White adipose tissue | Group:Sham / 13C-Serin Sample source:White adipose tissue | Group:Sham / Vehicle Sample source:White adipose tissue | Group:CLP (24h) / Vehicle Sample source:White adipose tissue | Group:Sham / Vehicle Sample source:White adipose tissue | Group:CLP (24h) / 13C-Serin Sample source:White adipose tissue | Group:CLP (24h) / 13C-Serin Sample source:White adipose tissue | Group:Sham / Vehicle Sample source:White adipose tissue | Group:Sham / 13C-Serin Sample source:White adipose tissue | Group:Sham / 13C-Serin Sample source:White adipose tissue | Group:CLP (24h) / Vehicle Sample source:White adipose tissue | Group:CLP (24h) / 12C-Serin Sample source:White adipose tissue | Group:CLP (24h) / 12C-Serin Sample source:White adipose tissue | Group:Sham / 12C-Serin Sample source:White adipose tissue | Group:Sham / 12C-Serin Sample source:White adipose tissue | Group:Sham / 12C-Serin Sample source:White adipose tissue | Group:Sham / 12C-Serin Sample source:White adipose tissue | Group:CLP (24h) / 12C-Serin Sample source:White adipose tissue | Group:CLP (24h) / 12C-Serin Cer 18:1;2O/22:0 29469465.11324145 46470195.852111004 31246093.311924532 53263769.98808098 20766084.836203475 14211196.047010986 31947169.98749719 10783682.995116178 12162926.432803467 9837073.585281404 4432120.556806264 9997702.244640248 23669426.59607476 78933185.6258087 8089655.627495496 6420218.171509835 6223144.635550493 5164358.303999503 6723356.878202874 6861259.424858017 13612425.22591621 5952977.1954685 Cer 18:2;2O/16:0 15725358.672136955 13265659.997978067 12150226.112228813 14089704.730864927 8984150.694625657 12150345.124981655 44372753.35681451 18888740.717632312 14981582.646418057 21768180.91848322 1078309.4774620014 8666369.646025583 32760538.913670175 149951401.00234136 12958643.4980118 29133574.280712593 1388463.1907017713 3237711.329938133 5583083.7164189005 2730699.1693611615 10095056.87631263 837614.0769304602 Cer 18:2;2O/24:1 51784097.53802646 47179981.16692954 24034466.630853802 46130510.14086536 28448039.742175706 15633534.174180726 111566847.4744543 41566930.86932777 44403768.07477011 51874434.63393305 11705633.314219432 28880508.97179999 73657497.15091547 151487924.01064494 27235250.801683616 23891883.8937743 21271941.12120132 20581699.540780865 24374977.77798924 17673873.047122113 40553639.20429231 22043307.698705256 CL 16:1/18:1/18:1/18:2 46958600.1479041 52648904.56820534 40703045.76734 53486156.42366212 46129998.419836774 41568940.95751106 5379324.999988201 1204858.8531069595 2902110.278778026 1111316.2116236715 192342.461412225 190748.59699781175 3256831.733385394 1932872.0580669253 1042584.8308323241 764729.3796566136 15.758336014038305 136.1684435686026 35694.285735737634 161835.01585045602 404726.21178118186 51761.23718335251 CL 16:1/18:2/18:1/18:2 5844542.608115485 5960140.341347733 5013145.455557006 6669415.669453191 5711164.5363530675 4621614.778210589 3622992.7323265923 1366047.8896388952 2377095.30751019 1151679.100980252 501498.66271403094 597549.8741148689 2891919.8284907686 3250002.233609378 823838.481868756 635375.4859144548 112946.45611249647 155594.35386084634 245967.05804063854 460193.30438291153 1031577.2539099199 340920.0647839606 CL 16:1/18:2/18:2/18:2 8323539.804164072 11846780.187144984 6369095.803688285 12131345.949525207 6594593.768463645 5811638.015869971 25568600.658943404 7333938.398298539 12313328.856766885 5941045.836842938 1953310.0962934687 3275662.8552752766 19561841.241054554 15009131.02756647 4312536.295072034 2778525.0026452555 519187.6784785482 703860.128197632 1476530.7346277083 2156700.471244419 4813532.000934417 1684059.138918529 CL 18:1/18:1/18:1/18:1 1323955.0682956642 1491497.7550101378 761227.7224396323 1631324.7245715554 1437278.9202202861 1825170.5670157506 587385.7407618831 75894.47681820624 204450.12963871614 1979.9469195034192 2762.3182842009724 2326.2747700298632 914.4377749866185 738147.1890031717 132760.10482979123 1103853.5090967307 1885.5647361874655 2521.123144710625 1270.624857516457 2699.6259556908562 99.87595684697007 957.7750483641413 CL 18:1/18:1/18:1/18:2 5785034.043329735 7697862.149089018 4254333.092073267 7372226.636224679 6281936.113608913 6950411.195907395 1632748.9141787302 616600.7716206075 896195.5769505023 513355.7944776507 3274.007185258404 102216.79517316211 718416.3419570448 1569202.3935879387 504253.9032583451 571593.3449923723 204.9593404910758 2875.78994250323 1617.1213009296803 1189.4669450868114 217384.75092836985 2502.223298882752 CL 18:1/18:2/18:1/18:2 45142017.2245317 60828877.316716865 29725557.920882523 59626551.614518054 38961906.27283147 33907019.474628545 19767657.543219272 5949298.057429092 10776044.961059483 5962021.197622755 1109961.1044091706 2180768.742336719 11723501.629875896 17958604.86653899 3408050.3144896976 2963935.3741420885 236165.61323045398 367114.37848410517 504351.4447548195 1149178.3149800205 3178744.4027733896 769057.3313199737 CL 18:1/18:2/18:2/18:2 29151030.57056654 47985937.786679626 19733217.860966858 52179948.06132948 22451617.244111717 23566646.101416055 61425306.186757095 18230233.73623431 31717645.460863918 18462969.23751573 5838796.366398318 9744343.361232145 42013759.255806185 66678286.27641804 8239662.917826356 7345495.532434143 2301187.2517767753 2202123.400346051 3111617.233772115 5958891.0938460445 10694074.760478662 3924138.979338088 CL 18:2/18:2/18:2/18:2 17902601.3822888 35817504.24764411 11802021.228317255 30013807.3389076 12780168.99918841 11819326.44264362 181527990.03843918 46181481.80556955 83454582.17800626 43086489.22513244 10315534.197812112 18531543.341141626 125500426.54306619 91490077.92128265 21655543.269098394 16306708.55471682 7109144.816442535 4171492.62173971 10012615.335133627 10779211.3035053 19185807.43141107 8220523.464561181 FA 18:1 2765437.962060333 1320712.9479278764 1246374.5217301815 1526576.4094848444 2392941.9043764723 4769531.628141957 16325275.812995432 20426684.562930558 28423825.092249688 39310137.46684029 7433346.977824993 8011009.596712834 9431965.381558932 21981746.530792553 9560429.246661684 11868282.399936942 4625557.151979415 5277690.994373482 5767028.360691152 4367912.145466482 12157211.679080535 50941286.351995125 FA 18:2 3697681.618863151 1619226.81689186 1982444.7554602684 1428883.125577602 1571714.690537293 7031557.977017268 18993455.51828925 25486678.200336855 29601485.826035254 31336284.836371806 7554406.017196024 9196809.252828952 10384338.38398584 17946906.141257737 12338071.594458167 20746851.071802 7947342.657482447 7405374.750166798 7011857.048679276 6790560.407370781 12392431.067235941 45248621.6785776 LPE 18:0 198072881.71719584 239373475.84215564 271578284.0789792 202825205.79161322 255848517.95667613 27842256.079727065 467939130.12884706 7345440.696344007 149698593.72431058 150591755.9036243 13119409.352111617 20178915.916626073 242499289.84052932 356342138.63418984 12790693.350466356 55656093.85471064 3368881.8216280094 7491594.717161751 10955051.797771117 5637724.608972814 24445174.586664937 21530961.158811636 LPE 18:2 304931261.4097001 153750172.55352184 172381928.80075583 84175983.42038634 336315070.5465173 104137648.70195392 186265929.5052031 87969355.95463027 127164449.22752282 78684452.72764316 17762865.361273363 22416590.23702819 17738791.437429484 51413765.98201361 14623853.363364182 14142590.741077669 6092995.233359683 14480727.561396083 15496465.26914907 7441582.777213892 29603316.156131756 18978297.99807475 LPE 22:6 52116850.24317462 52780440.51965192 39293711.3824005 48462643.772562146 56262593.00554912 15963731.29450721 11079809.799719054 2786862.337613601 3937891.537296543 6182994.409146179 749152.6820232875 1270094.1227414976 5897393.653904736 9499231.47190133 1040844.7031344128 2269412.20007651 172247.50748482614 366077.8625191667 627189.388422233 112853.8059435223 1900640.5996004394 1293804.1638646512 LPE O-18:2 2013395.7427685203 1488844.2947214942 1740182.686452069 1442602.3784622245 1439844.8854888505 930111.9211252067 1232588.5216503728 431056.03237592534 827978.8752657756 2310029.1151884263 1794.6284124728602 272373.0542238923 1091456.5254107576 2345318.0228384966 109115.68650877012 656980.8604368551 804.2162988021345 114.31818938895594 2107.05192393289 984.7008476280342 295239.4290675167 297577.7922597668 PE 16:0/22:4 123253945.6461757 112347570.29110119 102569421.79355814 139575335.4515025 95924261.96601771 68101348.91703583 40746433.72107092 9196236.95769747 9021246.582467044 15824977.0464838 759960.5640462535 5649853.390645904 13338593.812124755 11546901.782409877 6508465.4092189185 4427004.740596087 352753.90668123105 1207677.736075742 1932661.3910121142 610962.0742063539 3999898.1341317785 2298717.1287027188 PE 18:0/18:1 697860684.3313994 795829408.8137729 902963827.5287201 741482415.290318 717828810.918358 381406310.1940093 401002217.64049345 189178713.11215755 309988003.3124098 224719780.2741683 20828620.384513818 118851230.95817107 204393554.59241942 868905859.9181061 72189638.84774461 107375392.69088513 15688511.943144059 23218472.188714407 36421532.13971024 25534125.947599836 130393996.4081309 54260471.21171677 PE 18:0/20:5 631423639.8008639 512166650.38512987 431668580.55075854 559650843.7066585 488517645.86131823 277878474.6879402 362809150.7776724 153685076.68886876 183967573.58630973 174169170.0684607 100398468.10336171 144855796.35861474 272903523.7368978 436828637.1406648 137707932.68722868 132927030.46981151 45776381.945492424 50589673.99398072 77184706.15795113 88158040.73703568 105181936.81635526 58867831.46319526 PE 18:0/22:5 34415841.91149488 51610570.50791297 35609783.22129035 35811415.66860357 49360753.15396378 13035361.493353974 25497582.13906315 6995504.277947093 9517266.875069644 13399782.935120214 1965004.5429912738 4880688.580586062 12018462.399808792 33066781.91285446 2845946.858816296 5945302.955631301 332146.2869158186 1013614.0903566292 1002564.5286242927 2233973.950529807 4747297.771187965 2234470.7762708236 PE 18:2/18:2 706901486.8067151 584069378.0260757 624568756.7114332 555034093.171216 703572824.9482819 349550568.4452512 329073113.632812 83032689.35933948 137421190.7479878 125917725.76815511 50044806.850151695 70395344.39772382 116034321.06473555 304975134.4721057 113471325.46405041 117558111.65569514 26293214.663103163 24486116.357091233 42865557.09176775 52007746.578549184 85178974.52514333 48544285.144853204 PE 19:1/19:2 93614849.20967115 120811316.57322867 115483464.70975505 135826922.85782543 62814956.91276036 51123910.35884576 43989009.83874472 15271958.483771164 26383497.199894845 29966447.157817576 6040053.737042949 15476545.444142098 26368975.93805683 36134356.65992046 6984674.986268208 5564007.467463282 2213202.3192216093 2510162.8359971447 4027626.7129459246 5892051.19304436 10866004.493280564 7044530.455903411 PE 20:1/18:2 193961954.04676437 152960128.18840688 207183573.78004754 149579392.48252004 173804145.02097118 86039709.98915364 71473269.58111908 29644923.40308094 34928311.15850533 37043284.33119386 8646913.492502615 27440080.91079113 61355547.16224949 37254259.83973633 11822464.543434808 8730747.838203898 5186120.832606542 5937132.828064691 7658492.251097179 11194208.632368509 15686059.998339733 4352361.237483933 PE O-14:1/18:1 911428336.2524027 571398277.3472733 1435003678.8010964 309532824.0672427 811979702.1032605 379956065.5392604 6845981.8000641335 2224900.862809473 4676410.165623399 3978223.6719751735 5016951.26928888 7793142.254702752 12470831.157821659 8517475.78402735 5982568.172247897 5078322.402709181 1050313.789231867 1245157.104900925 4491803.310242791 4327257.73769917 3320199.913035445 6735015.276267323 PE O-14:1/22:6 744270969.6006547 709324934.7489499 1137487107.8844514 320710505.3291632 950385948.0058763 237179817.81349617 447200.2471250001 470.97032450562796 1321066.343587345 388723.53733830986 1103.0751228364643 356676.83513066755 2366.4440605901677 17441861.348064084 245019.38707753413 7907540.787927917 474957.03782691184 3061.5396419668295 160946.8196779655 315636.83039883315 2207.6468327024104 134733.41718164433 PE O-15:1/22:6 24549641.764474697 30993040.763754584 51896608.31548029 21057397.00077257 29537990.376307257 10549286.564245103 998513.9222712582 211817.78708501058 636358.2142550224 293175.76748400676 825.7891115809779 67468.53599864773 535430.3499034232 872672.588451516 141125.11602250795 192701.99329911594 580.1910814083154 2864.1232491273727 2023.9738679128313 2026.7159865677536 367192.49235794286 1326.5861895430185 PE O-16:1/20:4 2930014822.7418237 2566451785.8215585 2952423657.156257 2442529061.2592187 2655563264.7926574 1410662092.2221034 1260012421.950989 370747902.31422895 541455291.2335548 488394919.5446256 137172508.54182136 300615838.124091 677899873.7277533 1449890084.2801278 249135013.47816008 318286691.3158522 53559583.58018937 63855403.826187275 87824680.42498617 134568208.78956097 305965340.8197264 118996821.26975961 PE O-16:1/22:4 754383691.9907403 521818417.87088203 742775245.1817515 475972572.4470228 722965442.238273 291457791.0761928 150854970.82155848 52074258.19615412 70705960.73453707 95758735.74009337 12260668.985061534 34041355.29047614 85893212.56963393 124111981.55137484 17733236.589316014 20134613.4655584 3790664.765894963 5516671.225000947 2699433.84867745 10864986.639946705 26919900.51847047 11069377.880071487 PE O-18:1/18:1 259871025.59853327 258759888.15889215 172170505.65911326 237073501.43313208 141673020.40318584 153663090.82120556 110073992.11282831 28491991.041858856 44118763.99905403 42461465.66279882 3723627.7643471006 18874840.154867094 63374353.18062232 146567669.78087854 8349045.207676956 18388509.623022366 3307829.22515802 4221458.68661371 6073343.3226718195 3983287.7035637237 15171365.54808619 6056138.365704505 PE O-18:1/18:2 74314609.30801858 14205495.11348231 7196566.742588195 8457134.757424328 18094554.61748536 7303520.103394283 111536222.10121796 36796367.43663683 67751822.70716058 66858521.97438941 9457386.187881116 24073420.49118606 89939994.76248504 95141418.62587984 13061311.596204555 11527014.257195259 4265432.737497016 7000455.646136 6660280.789818908 10580006.473559218 24851818.11695354 11671996.11962752 PE O-18:1/22:5 46703553.92224197 76372225.62120812 52338595.96329912 56092489.44615993 39838253.49383136 8089385.516917197 61724798.48219511 18162167.7289285 21977180.839767773 22941678.80340925 6760096.619136651 7322292.0742352335 75842048.92613742 85165846.46247193 5669264.658872124 7183446.718376999 1196861.563594674 1430316.7514421758 1174444.460725213 8071272.544193518 15325777.16474774 1697026.018866169 PE O-18:1/22:6 166645957.5611358 238327450.4300492 175519948.1946607 209019986.4188427 151255436.5241134 67214590.50408293 235154082.24773878 74072485.21036749 116982184.33546568 128365949.76534596 22799570.004053924 40368055.52496486 140303400.5073307 796345786.5676373 31589200.04511509 70292382.44439992 7253751.987077992 8452603.254408367 11774991.049406232 22024563.393195853 54123673.804017685 24556592.20576245 PE O-18:2/22:6 185027897.58315745 236834134.6659414 141707712.2481218 149350796.4865139 122721108.44235876 68900125.09320588 93329362.68378286 35349391.93548455 55418404.06824764 49887714.96972893 9782335.98449669 26257414.821780983 52649818.602453426 186059678.5050433 30791231.26716317 26791332.353851203 3781052.78384769 3575307.550167086 6087683.034329863 7734549.421792364 43244798.812819906 9903909.009326976 PI 16:0/22:6 33345775.85152816 48916116.28671302 77873658.04912269 12724371.082133902 77988788.55289581 9187608.668629233 761601.1898195631 1078.6885145770807 33210.49814706141 105672.68312414565 1593.8366729296122 233.45226455340108 813.7476517301959 106170155.3918752 1404.3833639444663 2849.6221496864096 3139.6074929269334 3030.7545777220807 1800.0402681288451 2340.4712006116606 148.80753549628733 2281.259316827666 PI 18:0/22:6 59625225.35764345 117187509.02921057 113166525.01947503 45799645.27750329 99920170.37218653 17402650.380041223 1630091.6958233241 3302.463309648608 3567.2130995014404 852708.2597622578 2671.3789078914924 1197.5459780831181 1899.184569974296 233162256.86797044 1844.2565778684304 585.9143704874931 1468.6879883688878 2873.238796894922 2682.253515353644 1443.245899599213 1078.7856361715844 1312.0740230752826 PS 18:0/22:4 89185902.38139582 104191414.772683 64137312.81576379 138422988.54542047 63954121.03495734 35373519.48550509 56239223.70015835 6377313.489468767 4948870.54463197 19315396.441915333 199797.6062812312 4794846.857298798 25550166.846878875 43312389.48594525 1601.471715502696 43415.195476575725 2324.514451625738 129413.0681136653 243392.88154572222 717.2560803301645 321629.51834380557 1073793.8031770887 PS 18:1/18:1 78320448.80865283 98739390.99258891 78947940.09668717 87333725.2579291 59864638.65923091 27467928.395058963 314842223.3362636 27134658.54663294 35902167.23712976 129393354.0348591 2020532.97948736 26533678.167139813 98194506.85373758 192579851.32440716 673786.3424257368 2104984.6852970617 526532.8911121831 2588300.5231935023 3707738.9311247147 430784.11855642666 4922808.249163798 10265224.530225473 PS 20:3/20:3 159482937.88311678 221305229.77037996 142982378.81830326 198207081.39302266 138889973.55352947 73755440.67938343 444874583.99524754 61525693.52661857 63811956.73762423 135976573.7361384 12285576.907118475 90458229.51936103 202017494.22529787 390377224.1208657 3364714.648825845 5616449.069934404 3501565.6925090337 8991454.742977303 12774576.936912019 1893639.8600934765 12694581.545357069 27229717.411526997 CL 68:6 1605576.8440955859 2522740.139108851 2469513.264019379 2657730.607404045 2033244.7715014087 1433763.9472498267 627127.294172399 180919.69270638458 371106.4264553886 136067.93979762506 1956.5836476763745 524.6959697965615 664803.5901152657 516379.7678686737 168073.49819279468 50107.40983190874 996.8866356981108 3964.408202916901 3761.549471891561 3647.680075926544 145990.94080422109 3339.2471250136578 CL 74:10 1806640.010912142 2617860.0920277447 1136189.6227176064 3318141.76344977 1175590.0069629108 1660026.0744606713 2148908.6332563 702971.4219755041 1080193.2932042342 786077.9988372215 68691.93420969821 499132.4483889327 1829671.1372973463 3220898.8547125203 408363.0175902633 373369.81375375175 48292.88451051446 3514.778279044985 60941.592634312365 191598.31993088065 336553.92583136755 62050.34261708132 FA 16:0 1025397.3140992937 876970.8100682097 846158.9570802008 1107301.0906324761 1033507.1239861273 1263913.884026762 3158576.921765437 1644525.5339152084 2827458.764997516 6955328.609891915 969587.2249667933 1167508.089535697 1464444.2172546764 2408714.993064915 1601123.1477071983 1817208.9691429243 1126984.1290759842 973412.0456137059 1053733.025478858 783223.7927600826 1786291.6901971903 10016994.290288193 FA 22:5 368034.8003662891 304133.6621158366 282257.86512746033 180877.57815120148 416798.03067404253 181232.07803155683 234509.29784658147 299515.55134217057 452097.5846994209 963800.9844659065 130384.19345032492 39709.91932322097 196562.10803249181 870181.7553458163 176254.91668722118 821947.9328543543 53538.894014141435 70007.32890282515 68754.0900693034 116138.24717847137 225446.98414143393 835246.9940571821 FA 22:6 4973794.47369644 5332875.56568194 4971743.741670491 3591636.685995511 4018081.3967976817 3804725.0255981474 4056890.7002460565 3998097.108043711 5206707.385417277 11003297.381084489 2317961.2912219474 1237287.2737575455 2354888.2650464606 10870095.939087585 5654785.477944248 10610712.486294866 1353595.3949653474 1152144.7220658027 1422871.4668379147 1730662.436267213 4705921.740505558 10661623.633875443 PC O 34:5 6674860.512008797 6696335.713322951 6916263.010753595 7003958.375421584 5875953.078866783 3045160.9767591055 6855542.926088364 1789072.6513408467 2779415.768175452 2241213.9644181593 126562.07645459588 804113.7691316541 3860999.3783127386 9987657.773348335 467295.48043502745 626838.9285208324 1430.692911846093 87657.34899398219 306135.83642445516 153626.7020700066 979717.4267895676 34661.73626646244 PE 38:4 800368966.6928179 871157733.8252805 847442588.7017436 723100040.5007807 667252699.5331703 401804134.1087275 473606185.9923094 152595591.6058687 230105594.35172233 256422063.47693345 51873868.045016244 144207203.8338551 293348028.7174272 1014690923.9479172 97258066.3653438 97727956.02121344 21167148.222921222 25734332.11929185 37935248.69458471 50689223.8259659 148723758.42814654 42159241.078579664 PE O 42:7 8633663.51123387 11384234.173130866 9751055.751114825 8806165.514775075 9208520.127006244 3199485.8524267143 11550863.381116688 3059225.9685318293 6196341.025051771 6261851.5080605475 645800.9968841149 1401535.3566309384 7051922.365925144 9838189.4764031 1433945.9111701874 900031.1912675415 238924.4733256342 118368.19371233364 462577.2963343454 568233.8986273432 2498203.747750422 767576.5887412344 PI 34:3 12059699.021786334 5386602.979584852 41666278.56102906 1796777.6720095945 30185404.657147013 2659939.940905034 3481.2925493326934 3002.4145138096806 4186.748720354755 1840.1779454763996 1631.3754429749833 3264.4204381494524 703.1959008307242 608556.1570748782 1540.2533821493112 353.2534849281336 1993.4115232955478 410.08848827929415 1866.3156387719648 3754.126458026815 3556.3898937812783 3105.822522637336 PI 36:3 52600276.72977837 33277120.287310414 115494612.20452368 13819248.565594735 40658679.08343311 17941982.867370896 1733132.4591958427 316193.4498065417 571130.4882672575 591630.2797553423 3183.611311525324 87535.00646281848 361202.21895962354 10182323.197524577 169346.403147965 153986.3411370987 58470.94840336822 34345.05615244468 51476.67324685834 2518.4482180283335 224099.49852570644 2725.630931757348 PS 33:0 6606437.240678245 6275372.566403399 20005399.030341066 2961679.814679868 15400915.068219235 5218837.106722264 25971.578614204955 1781.035844395577 114626.16314089875 52353.47152587399 2574.3956890570257 1331.7151942666442 1120.2049722994577 2316086.229307974 2768.303524009968 1800874.0169324663 2004.2743180218133 2270.9669217490114 668.3669835440339 224.90995819122156 1767.4387574586945 2611.6870709734 PS 41:0 29573923.942559563 36490854.98932092 20960438.33504031 60906240.2215417 16865973.266826004 12199843.931978863 6243511.643613743 2636138.240620329 4379197.150812896 2517143.494015805 4161.616573492454 2175.8054471958862 4361481.033291771 5960877.869996675 1153218.2679887938 947954.4634505322 103626.09398772068 112269.31859697058 310056.6094104635 1757.404034002395 1308726.0047372126 358073.91780869104 PS 43:0 22464583.84807851 41483219.00110287 19735710.699399665 65398529.879398644 14477481.261995291 11623406.988976812 546579.9746787924 185986.30594210833 149676.87080985017 108886.27741407565 169.35759224881357 2614.993009199525 172350.02254538515 499274.92325219954 3361.873839869296 99398.73690816786 1394.7826425005305 2624.162171547568 2801.967998870062 2783.0455876799065 127788.41331541489 1251.8949315018979 PS 43:4 2461115.856807611 3841174.262791658 3120571.2168371635 2416965.202881378 5266869.742778312 1074178.5599056825 2217068.1200584085 3489.3558720850383 563161.0865056168 384125.6349937512 2973.0586477940938 931.3342318560553 96793.23921589965 33207833.260206483 46988.54009816923 17555099.633961774 2441.689101272966 3003.778772302357 2698.344116145682 1949.3527894255187 257.4276616949037 2417.8095876011485 4-Dodecylbenzenesulfonic acid 2234928.252017051 790829.1465407222 1306220.7840121512 871582.7503124236 1720834.5197505846 4361488.67044823 23267640.33432051 25999291.50056456 40949560.49087488 34766059.964529835 6045776.965386059 7242656.833671841 9654093.53783511 23584782.382936027 10550382.639229497 15721002.877166767 5372368.2235989375 7600563.331410122 5979687.161940105 4049327.314102329 12558043.118507745 52841664.337400235 ST 27:1;O;S 18305019.626113128 35460488.485783 26135256.268755145 38313298.33918579 11847020.399271138 4753683.657773565 4330812.204396572 727284.1944850233 728377.199603497 979866.484088282 149820.0732786315 886059.7398829494 787335.7960735188 4040452.634884191 256545.97854405525 412765.438359345 213142.83684928398 673755.468947295 139111.80788319616 330623.1875247106 652006.284498956 606272.2641228242 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Neutral_masses Retention_time Cer 18:1;2O/22:0 667.6112 14.425 Cer 18:2;2O/16:0 581.50189 7.603 Cer 18:2;2O/24:1 691.61117 13.913 CL 16:1/18:1/18:1/18:2 1426.98768 15.631 CL 16:1/18:2/18:1/18:2 1424.97172 15.417 CL 16:1/18:2/18:2/18:2 1422.9562 15.195 CL 18:1/18:1/18:1/18:1 1457.03395 16.114 CL 18:1/18:1/18:1/18:2 1455.01783 15.889 CL 18:1/18:2/18:1/18:2 1453.00341 15.667 CL 18:1/18:2/18:2/18:2 1450.98761 15.461 CL 18:2/18:2/18:2/18:2 1448.97201 15.233 FA 18:1 282.25583 3.175 FA 18:2 280.24017 2.41 LPE 18:0 481.31668 2.022 LPE 18:2 477.28551 1.146 LPE 22:6 525.28538 1.043 LPE O-18:2 463.30617 1.708 PE 16:0/22:4 767.54628 9.69 PE 18:0/18:1 745.562 13.223 PE 18:0/20:5 765.53044 8.158 PE 18:0/22:5 793.56187 11.778 PE 18:2/18:2 739.51501 7.913 PE 19:1/19:2 769.56195 11.816 PE 20:1/18:2 769.56173 11.051 PE O-14:1/18:1 673.50466 8.801 PE O-14:1/22:6 719.48903 6.22 PE O-15:1/22:6 733.50407 7.163 PE O-16:1/20:4 723.52012 8.995 PE O-16:1/22:4 751.55153 10.982 PE O-18:1/18:1 729.56655 13.565 PE O-18:1/18:2 727.55145 12.623 PE O-18:1/22:5 777.56741 12.169 PE O-18:1/22:6 775.5515 11.109 PE O-18:2/22:6 773.53583 8.567 PI 16:0/22:6 882.52555 5.203 PI 18:0/22:6 910.55677 6.813 PS 18:0/22:4 839.5671 9.283 PS 18:1/18:1 787.53598 7.912 PS 20:3/20:3 835.53614 7.112 CL 68:6 1396.94099 15.156 CL 74:10 1472.97177 15.175 FA 16:0 256.24022 3.059 FA 22:5 330.25588 2.628 FA 22:6 328.24022 2.057 PC O 34:5 737.53548 10.46 PE 38:4 767.54606 9.164 PE O 42:7 803.58201 13.435 PI 34:3 832.50983 5.159 PI 36:3 860.54128 6.712 PS 33:0 749.52008 5.43 PS 41:0 861.64505 13.698 PS 43:0 889.67622 14.246 PS 43:4 881.61378 11.032 4-Dodecylbenzenesulfonic acid 326.19153 2.414 ST 27:1;O;S 466.31143 2.693 METABOLITES_END #END