#METABOLOMICS WORKBENCH Lxu_20240905_044454 DATATRACK_ID:5172 STUDY_ID:ST003467 ANALYSIS_ID:AN005699 PROJECT_ID:PR002122 VERSION 1 CREATED_ON September 5, 2024, 7:47 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 serum to support understanding of early metabolic shift in ST:STUDY_TITLE presymptomatic sepsis patients. (Part12 mice serum 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 serum from mice model revealed early septic biomarkers in ST:STUDY_SUMMARY serum. ST:INSTITUTE Leibniz Institute for Natural Product Research and Infection Biology Hans Knöll ST:INSTITUTE Institute ST:DEPARTMENT Microbiome Dynamics ST:LAST_NAME XU ST:FIRST_NAME LINLIN ST:ADDRESS Beutenbergstraße 11a, Jena, Thuringia, 07745, Germany ST:EMAIL Lin-Lin.Xu@hki-jena.de ST:PHONE +4936415321265 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENDER Not applicable #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS Bl6J_23_0196 SA020922 Sample source:Serum | Group:Sham / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-026-SA020922_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-026-SA020922_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA SUBJECT_SAMPLE_FACTORS Bl6J_23_0268 SA020989 Sample source:Serum | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-018-SA020989_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-018-SA020989_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA SUBJECT_SAMPLE_FACTORS Bl6J_23_0273 SA021024 Sample source:Serum | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=NA; RAW_FILE_NAME(Raw file name positive ion)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=230707-EXP-PAN-1-010-SA021024_20230725151235_neg.mzML; RAW_FILE_NAME(Raw file name positive ion repeat1)=230707-EXP-PAN-1-010-SA021024_20230725151235_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0192 SA020901 Sample source:Serum | Group:CLP (24h) / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-028-SA020901_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-028-SA020901_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA SUBJECT_SAMPLE_FACTORS Bl6J_23_0198 SA021033 Sample source:Serum | Group:Sham / Vehicle RAW_FILE_NAME(Raw file name negative ion)=NA; RAW_FILE_NAME(Raw file name positive ion)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=230707-EXP-PAN-1-011-SA021033_20230725153522_neg.mzML; RAW_FILE_NAME(Raw file name positive ion repeat1)=230707-EXP-PAN-1-011-SA021033_20230725153522_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0194 SA020915 Sample source:Serum | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-033-SA020915_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-033-SA020915_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA SUBJECT_SAMPLE_FACTORS Bl6J_23_0267 SA020982 Sample source:Serum | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=NA; RAW_FILE_NAME(Raw file name positive ion)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=230707-EXP-PAN-1-014-SA020982_20230725164343_neg.mzML; RAW_FILE_NAME(Raw file name positive ion repeat1)=230707-EXP-PAN-1-014-SA020982_20230725164343_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0271 SA021010 Sample source:Serum | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-032-SA021010_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-032-SA021010_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA SUBJECT_SAMPLE_FACTORS Bl6J_23_0199 SA020940 Sample source:Serum | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-019-SA020940_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-019-SA020940_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA SUBJECT_SAMPLE_FACTORS Bl6J_23_0202 SA020961 Sample source:Serum | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=NA; RAW_FILE_NAME(Raw file name positive ion)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=230707-EXP-PAN-1-012-SA020961_20230725155810_neg.mzML; RAW_FILE_NAME(Raw file name positive ion repeat1)=230707-EXP-PAN-1-012-SA020961_20230725155810_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0193 SA020908 Sample source:Serum | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-020-SA020908_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-020-SA020908_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA SUBJECT_SAMPLE_FACTORS Bl6J_23_0189 SA020887 Sample source:Serum | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-025-SA020887_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-025-SA020887_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA SUBJECT_SAMPLE_FACTORS Bl6J_23_0272 SA021017 Sample source:Serum | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-017-SA021017_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-017-SA021017_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA SUBJECT_SAMPLE_FACTORS Bl6J_23_0190 SA020894 Sample source:Serum | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-031-SA020894_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-031-SA020894_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA SUBJECT_SAMPLE_FACTORS Bl6J_23_0274 SA021031 Sample source:Serum | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-021-SA021031_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-021-SA021031_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA SUBJECT_SAMPLE_FACTORS Bl6J_23_0203 SA020968 Sample source:Serum | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-029-SA020968_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-029-SA020968_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA SUBJECT_SAMPLE_FACTORS Bl6J_23_0204 SA020975 Sample source:Serum | Group:CLP (24h) / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-022-SA020975_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-022-SA020975_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA SUBJECT_SAMPLE_FACTORS Bl6J_23_0201 SA020954 Sample source:Serum | Group:Sham / Vehicle RAW_FILE_NAME(Raw file name negative ion)=NA; RAW_FILE_NAME(Raw file name positive ion)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=230707-EXP-PAN-1-015-SA020954_20230725170630_neg.mzML; RAW_FILE_NAME(Raw file name positive ion repeat1)=230707-EXP-PAN-1-015-SA020954_20230725170630_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0270 SA021003 Sample source:Serum | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-024-SA021003_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-024-SA021003_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA SUBJECT_SAMPLE_FACTORS Bl6J_23_0200 SA020947 Sample source:Serum | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=NA; RAW_FILE_NAME(Raw file name positive ion)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=230707-EXP-PAN-1-013-SA020947_20230725162057_neg.mzML; RAW_FILE_NAME(Raw file name positive ion repeat1)=230707-EXP-PAN-1-013-SA020947_20230725162057_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0269 SA020996 Sample source:Serum | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-027-SA020996_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-027-SA020996_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA SUBJECT_SAMPLE_FACTORS NA QC_009 Sample source:Serum | Group:QC RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-040-QC_009_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-040-QC_009_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA SUBJECT_SAMPLE_FACTORS NA Blank_002 Sample source:blank | Group:Blank RAW_FILE_NAME(Raw file name negative ion)=NA; RAW_FILE_NAME(Raw file name positive ion)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=230707-EXP-PAN-1-005-Blank_002_20230725131844_neg.mzML; RAW_FILE_NAME(Raw file name positive ion repeat1)=230707-EXP-PAN-1-005-Blank_002_20230725131844_pos.mzML SUBJECT_SAMPLE_FACTORS NA QC_006 Sample source:Serum | Group:QC RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-023-QC_006_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-023-QC_006_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA SUBJECT_SAMPLE_FACTORS NA Blank_001 Sample source:blank | Group:Blank RAW_FILE_NAME(Raw file name negative ion)=NA; RAW_FILE_NAME(Raw file name positive ion)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=230707-EXP-PAN-1-003-Blank_001_20230725123208_neg.mzML; RAW_FILE_NAME(Raw file name positive ion repeat1)=230707-EXP-PAN-1-003-Blank_001_20230725123208_pos.mzML SUBJECT_SAMPLE_FACTORS NA QC_004 Sample source:Serum | Group:QC RAW_FILE_NAME(Raw file name negative ion)=NA; RAW_FILE_NAME(Raw file name positive ion)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=230707-EXP-PAN-1-009-QC_004_20230725144951_neg.mzML; RAW_FILE_NAME(Raw file name positive ion repeat1)=230707-EXP-PAN-1-009-QC_004_20230725144951_pos.mzML SUBJECT_SAMPLE_FACTORS NA QC_008 Sample source:Serum | Group:QC RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-034-QC_008_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-034-QC_008_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA SUBJECT_SAMPLE_FACTORS NA QC_005 Sample source:Serum | Group:QC RAW_FILE_NAME(Raw file name negative ion)=NA; RAW_FILE_NAME(Raw file name positive ion)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=230707-EXP-PAN-1-016-QC_005_20230725172916_neg.mzML; RAW_FILE_NAME(Raw file name positive ion repeat1)=230707-EXP-PAN-1-016-QC_005_20230725172916_pos.mzML SUBJECT_SAMPLE_FACTORS NA QC_001 Sample source:Serum | Group:QC RAW_FILE_NAME(Raw file name negative ion)=NA; RAW_FILE_NAME(Raw file name positive ion)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=230707-EXP-PAN-1-006-QC_001_20230725134132_neg.mzML; RAW_FILE_NAME(Raw file name positive ion repeat1)=230707-EXP-PAN-1-006-QC_001_20230725134132_pos.mzML SUBJECT_SAMPLE_FACTORS NA Blank_003 Sample source:blank | Group:Blank RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-038-Blank_003_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-038-Blank_003_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA SUBJECT_SAMPLE_FACTORS NA QC_007 Sample source:Serum | Group:QC RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-030-QC_007_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-030-QC_007_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA SUBJECT_SAMPLE_FACTORS NA Blank_PB Sample source:blank | Group:Blank RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-044-Blank_PB_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-044-Blank_PB_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA SUBJECT_SAMPLE_FACTORS NA Blank_004 Sample source:blank | Group:Blank RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-043-Blank_004_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-043-Blank_004_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA #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 Blood (serum) #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 POSITIVE 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 ST003467_AN005699_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 SA020887 SA020894 SA020901 SA020908 SA020915 SA020922 SA020940 SA020947 SA020954 SA020961 SA020968 SA020975 SA020982 SA020989 SA020996 SA021003 SA021010 SA021017 SA021024 SA021031 SA021033 Factors Sample source:Serum | Group:CLP (24h) / 13C-Serin Sample source:Serum | Group:CLP (24h) / 13C-Serin Sample source:Serum | Group:CLP (24h) / Vehicle Sample source:Serum | Group:Sham / 13C-Serin Sample source:Serum | Group:Sham / 13C-Serin Sample source:Serum | Group:Sham / Vehicle Sample source:Serum | Group:CLP (24h) / 13C-Serin Sample source:Serum | Group:CLP (24h) / 13C-Serin Sample source:Serum | Group:Sham / Vehicle Sample source:Serum | Group:Sham / 13C-Serin Sample source:Serum | Group:Sham / 13C-Serin Sample source:Serum | Group:CLP (24h) / Vehicle Sample source:Serum | Group:CLP (24h) / 12C-Serin Sample source:Serum | Group:CLP (24h) / 12C-Serin Sample source:Serum | Group:Sham / 12C-Serin Sample source:Serum | Group:Sham / 12C-Serin Sample source:Serum | Group:Sham / 12C-Serin Sample source:Serum | Group:Sham / 12C-Serin Sample source:Serum | Group:CLP (24h) / 12C-Serin Sample source:Serum | Group:CLP (24h) / 12C-Serin Sample source:Serum | Group:Sham / Vehicle CE 18:2 4405348.67657431 5453699.95066237 3583894.84063228 4661381.27738643 1971289.08221981 4946992.61957912 4744696.99510064 3767706.24128707 4233923.37119104 2040126.47248375 934388.454867159 4478766.71228611 3351686.75806331 3224207.05843192 4598883.00446663 3764378.89414836 3934832.12305676 4391458.71620864 3404952.5191696 3561960.05809262 4304355.0488897 CE 20:3 22319470.7961702 27493726.9126263 27271054.5885967 21429669.9062498 10012372.8859556 27301176.8627101 27124050.3742586 25289459.8896867 29131032.2317041 13197890.0481676 4595760.65934362 21048786.5213436 29512885.4816328 26410400.1748464 44335443.2329764 40165874.2183034 42780600.1194752 40504585.4801723 28129931.0482434 26969530.8247251 32300109.4253262 Cer 18:0;2O/24:1 1793859.70353908 576228.960301271 715539.490205661 841764.041691055 264866.23243943 1008459.45827823 212696.323916367 904054.643995479 3401616.06354674 608007.702942834 869214.227573637 2417227.28517785 638115.316904593 441540.581542025 1487334.42509628 1944185.58332887 385645.808201052 385682.044360083 1464400.22787999 4841665.70719585 1508233.86910098 Cer 18:1;2O/23:0 5212851.73057232 6367200.52798313 6333330.58183484 3426895.50044824 2230826.16051574 2574060.58609568 4869397.3407563 5901735.20875873 11768224.3058847 2072248.82723466 2534517.83121696 12287118.7362468 3862370.34397362 3375027.35712951 3666701.25211433 4425028.9514665 6071331.37478252 3865366.97687441 6220673.87737658 9722282.17180021 4401889.67384819 Cer 18:1;2O/24:0 13132614.2716053 14807043.3619871 19867071.288884 7159510.48202284 5388258.72706447 4612605.17101964 12403820.7346692 28322639.7492476 37562501.1448678 5254868.92706779 6097808.75854495 32037075.668108 12988151.4306974 10287189.1048828 9607769.31708895 12370470.269451 16736248.0785609 9542219.34902114 20510714.1904701 34354809.7008401 11468255.7595457 LPC 14:0-SN1 4321472.53580094 2526050.23394887 3301992.07201621 3709500.47450834 4614831.05439257 3599303.84256899 6933693.33673562 2617317.12559949 4569530.77092009 3412450.57026068 3993026.7976288 5976889.26203822 4890424.61488947 3902311.53573745 6108381.74862891 6864945.93094758 9013833.1003768 7690882.54075147 7507429.7035924 4527589.88620886 7254414.90936341 LPC 15:0-SN1 8521710.12248959 8363231.16515948 9376959.5587533 8684159.26752197 8090719.56516973 8312926.41093816 17449916.8516692 7506323.3286224 11716032.5928806 4298807.02182201 15627543.1426941 10759074.3511255 7619520.37324232 5209007.93460446 11413013.0057124 12865268.4758218 15926270.183807 17409401.8404029 12456979.2528809 6338688.96133774 14923014.3983409 LPC 16:0-SN1 2459528787.23707 2291423165.70116 1954219557.74639 2048597479.56919 1470064562.17811 2309195023.50837 3444143607.86049 2135910524.12256 3971371952.86701 895741158.744946 3112204257.44526 3489514049.68269 1887483715.98586 1447745703.07336 2544929920.77851 3091280646.07406 3924704648.11641 3531756413.48396 2431772887.39128 1940117826.83763 4446046389.31056 LPC 16:1-SN1 37493875.209285 22157335.5196348 28057861.0412963 34039594.2752327 26061459.7343105 31979816.7491891 62070422.3812547 26213870.7948373 43377778.2579224 31295369.735597402 36243594.1592478 55609871.5761416 62711776.9748704 46939605.5540696 72626883.5101719 81639473.3025772 148107534.504029 104116841.45326 95958553.3188132 55875117.5655919 89137454.5813863 LPC 17:0-SN1 24872352.8690726 25133640.9383459 18945591.3127938 19289394.2236147 16830684.4879669 19232976.5293877 22368948.2591455 17020725.2273172 28032800.8531403 10240015.8479596 20350095.24618 28420175.5187645 18014571.8107222 13927725.2284983 22013196.817897 21901292.9860225 29675710.5951813 27167912.1727784 27257537.346894 11787414.9885526 31988560.245901 LPC 17:1-SN1 2913689.00007526 1988466.35548676 2856475.03032537 2400024.92045635 1474374.39141724 2540915.05845296 4207478.76574783 2971023.39237454 3933890.79680865 2636124.507107 3232345.38041319 3540695.60610729 2821709.68241875 2094960.59768795 4434646.65960599 5642441.19216818 9760728.77120443 6665995.51884782 4967632.52276664 2425430.93176425 4298178.68233222 LPC 18:0-SN1 602852226.276345 838605823.865406 722045456.87452 454081915.540674 381318265.3702 581145104.729575 723285675.182216 746141126.782986 1746979930.30154 215578365.140324 647481532.603113 958729172.025744 422808622.488555 334159618.479329 732673629.893975 785688313.631002 973697185.230322 816814451.370467 557505628.126477 571864040.410317 1090936753.14397 LPC 18:1-SN1 299086616.449995 217272453.543458 228099469.745986 266643542.681755 162771805.318455 254432987.653298 425935146.073134 260324415.107927 425095874.981696 192183449.766434 263074112.220915 325974077.774777 222651701.485727 178120323.490381 425476821.34731 473565305.071754 813031830.428701 557317216.058117 364951942.855559 231411930.29821 495601505.793174 LPC 18:2-SN1 1060802002.23439 746892639.332482 738201156.935273 1038323790.83604 828740186.782409 1171360572.71337 1710705123.63206 673390350.22458 1529660410.03039 610497359.845736 1095782015.55225 1197388100.49203 968633555.491804 751711441.745323 1471714156.74911 1729195571.66791 2198139332.31154 1784228337.23812 1567014018.02482 684467465.917337 2418120674.70753 LPC 19:0-SN1 8080452.39532784 11661445.9819335 8588186.70076422 8114540.97556377 7826322.62808067 8312764.90945192 11337461.1007172 5989444.21632431 13408350.7208587 3765356.14033882 9144290.22851713 9048753.92663064 4262308.08316422 3582401.16390996 10307292.9003611 10641507.3249048 13238679.6502477 12209486.3841146 7403372.81076739 3543853.09928925 11400418.8932843 LPC 19:1-SN1 976769.194631229 1458123.37323957 829506.837308792 1016299.99342672 677488.106383383 950678.055325398 1199574.59957618 820344.015250279 1633245.53441916 637056.283093936 916215.376274373 1183510.26806458 674761.524286899 509178.715438917 1310585.62346527 1406373.32538238 2283413.60803886 1871110.50732124 1138853.69331936 540879.559966828 1234233.62973051 LPC 20:1-SN1 8621756.4656062 12668130.7398166 12239814.4454116 7074738.68152391 7865748.12597991 11713124.6539769 11294142.6822955 9746322.81005202 18915252.2680093 6169269.72276664 11334920.8895178 8187386.35562637 6708380.56420359 5054090.68845311 17602487.6170448 18038027.5881109 24344083.5258845 23618681.3632377 9695853.23066663 7588354.67147333 14091932.1227637 LPC 20:3-SN1 11268252.1138733 7893355.34170989 14273497.1235926 8777772.74494845 12634579.1892469 20106009.8934026 19540494.3476125 13365361.0396289 20216111.5845653 26598997.9795694 14186320.6977766 8596272.75303151 15701277.6248795 14620362.8577868 58797242.4535865 68595538.1738369 94370672.6526798 59730568.3678791 24523184.5463751 13848301.3557933 51881059.2298238 LPC 20:4-SN1 202304647.163784 164765394.343036 164752119.978669 292833982.51075 360141343.729543 346495835.946855 567662327.664796 148152210.848657 262099060.893409 174963130.164387 322236963.815433 214323670.164824 204102030.730602 146899808.436629 513715888.074221 644262587.77073 765571182.343066 732030703.664418 301489089.155239 141660251.646061 841767973.524829 LPC 20:5-SN1 2468157.66159473 3767229.66358363 4219449.43449835 4539459.41986702 2712681.76216754 4121444.43073486 5896432.00768984 2867703.69989037 5864945.53948858 3263372.95514451 2514756.65847494 4751905.0854012 4772915.36331244 2833662.56465335 6929901.88715618 4837990.63620353 7271688.14098991 6868768.64835418 5308289.38178329 4583396.81003566 8166260.92910189 LPC 22:5-SN1 9527390.82165645 4663661.59400197 4093734.71960394 6757009.51325896 3287915.77231334 9140413.50227735 9381112.87132712 4397531.79534446 10073010.7448401 5241010.40441994 5250947.18998141 9753317.76167453 5730750.8288115095 5098828.6721602 15812756.6334438 15703938.6110433 24214510.3528456 21887669.6418151 7715994.76431592 5468281.02004289 23970689.2166261 LPC 22:6-SN1 180630639.376234 144286975.626844 123735263.971809 149453085.597943 143303045.553983 187827593.31895 283220034.127892 153117133.873459 267853109.727579 92244869.5301649 137454643.33006 212260769.973854 164070388.205501 117109438.375429 256473382.305416 316247325.056668 382448445.190142 316437456.590846 219387463.457915 108103653.950741 506919675.275609 LPC O-16:0 8820900.89094788 8413713.49095279 6144114.81237396 6104483.32637864 4453119.12878335 8523160.25355939 6772469.86457116 6571980.07855671 8937415.06261832 2341267.58892143 8274385.36739408 7541978.17845269 4232677.45786691 3863297.68894717 5877495.16254755 7056845.69615476 7905495.75272675 6919895.36440558 5593550.40993579 4572545.63885369 13249842.4790244 LPC O-18:0 1305873.78735871 2101108.27873003 1518682.82415002 1095327.58683932 1074944.74001287 1732127.52757727 1695434.94165915 1302316.68227579 2135944.98875054 265379.485031734 2286801.06393183 1351224.30218792 629359.771010382 433717.683967158 1077829.73686198 1122727.79258516 1463123.97989363 1270307.63588231 962952.04761189 723937.227695371 2393802.82749058 LPE 18:1 278533993.806332 200630903.646611 205150847.360914 243493830.904076 153952380.752358 238186641.57414 380024637.35493 246009947.544627 384956937.650795 182808697.697171 242793543.050263 295477619.485038 201607427.680752 172103730.229817 377293724.700121 421585855.424505 716949756.265678 493596094.894542 331048307.860145 213105545.553288 462619183.87415 LPE 18:2 959707354.974418 668751843.702606 656324204.470179 894170732.33345 720483734.194078 1020014553.47791 1458394996.65526 602373567.648477 1314187736.25281 552772478.24933 946565649.067204 1065773325.65054 879613549.366397 692017267.098984 1250662274.41104 1434515924.63279 1824493498.2258 1472057494.99565 1349312246.05009 622074346.706573 1974419833.59432 LPE 22:6 220189283.886986 154553091.180385 134743870.36927 169581678.920167 152191288.813376 191405954.324298 301347213.546486 168630609.249734 288492519.266225 100327455.636448 147617686.97911 254701215.836986 185501147.413982 137707530.75882 262790730.835425 320702877.022008 383447128.29971 321801874.342266 241369060.872692 130413131.825999 518694428.611385 LPE 40:4 6684359.41681179 13858104.546275 7963501.46160838 10869112.0995239 7930864.71788813 8341720.54901762 13279225.9402451 4768139.09235062 13084370.0603415 3337999.72111967 14107292.5979616 12062978.208802 8498498.36405939 5455621.31582381 7784319.77387295 7955853.38649959 7056353.26297664 9315945.83456675 12833336.6106266 8700477.03857481 10560562.6767175 PC 15:0/15:0 9870968.10030667 3868062.71945066 5360528.13999004 4368400.47449181 2940551.0135941 3156647.888797 6330600.37922394 3365595.86944404 8566441.95896458 716463.370616269 2733319.41107606 14347900.5647579 7446652.13343682 6453960.083058 4203732.41017268 5781613.76223845 6022162.34162657 6005830.28001191 13772308.4495975 11033623.996108 7624867.91747885 PC 16:0/16:0 214311047.516457 165888984.010221 139078569.36871 112548781.872047 77577288.5005929 117366511.055775 185857484.186372 106239184.631512 230644737.667677 48613460.0801836 108449631.707592 298711066.547897 126113695.687153 120097140.923128 145247124.849511 173237884.772939 192842751.852012 182924779.430811 238522771.634893 166584839.158616 228773027.1931 PC 16:0/16:1 116682302.465769 43670878.390038 41716095.1455136 56978944.6627046 25847734.2201406 32097574.731493 82748596.5338027 29037271.2983129 72393838.0766902 38798744.0330209 24570853.0825731 145386904.244398 142419579.66577 116970252.390156 78164848.6492732 90101438.3942256 130704446.129646 98933619.8697494 225510558.589779 226126660.340335 95160875.1461121 PC 16:0/17:1 29413093.8100789 10619052.9465147 15444836.1140636 13119241.1111356 5972850.17633268 7836093.11449527 19047986.6328882 12282525.5652414 20714995.7074866 11419779.0200058 7422602.43737958 30192220.5890929 23600334.4044803 20827952.4549507 18051031.7779007 21267062.0702573 34394427.6745705 23889505.3267513 47969313.4275353 30677150.0393399 14182459.8388265 PC 16:0/17:2 201994124.679829 83226648.1824163 117783992.974215 78125715.0386762 28344046.4508592 47725379.5771648 134498762.27381 64655442.184866 149379936.806267 23440669.8336783 43506928.8712302 264992331.874826 114580070.788532 103420583.316363 70198635.2593858 85633240.3650742 92720170.4264681 98252743.8455317 297544611.949855 143164711.918638 85645880.0833171 PC 17:0/17:0 20059537.3401186 23733063.8105519 21682215.7491634 12233144.4481455 12866754.506645 23620732.2384463 25184502.3979159 14560527.9859965 42569343.5399263 8686230.89729553 16408046.8887452 31831006.5200986 13747895.8638354 12136539.0808965 30002621.4789239 31059342.0032372 38866110.8202423 32824407.4803727 27948087.4465546 18372504.3678746 38750174.936746 PC 17:0/17:1 4785279672.3847 1371600307.82651 1858345175.4909 1562638347.13909 527577850.469521 760289544.55075 2037485703.22247 1875445458.66004 3230319534.82785 929798180.132129 812071260.188845 4676233813.96736 2503128451.75385 2230473433.97088 1651075813.52193 1800075537.48278 3099948484.91017 1974709557.74362 4225624414.55536 4239559230.11879 1961280276.03167 PC 17:0/18:1 31968806.0233391 16717237.09982 17068254.0488072 16183930.9230026 6743906.49034579 7577663.47704976 17037723.7419223 12773872.5938572 20741239.7000723 7128405.25632096 7307820.90462606 30768737.7108843 14348287.1559067 12751174.6389133 13643278.1134155 14384570.4966475 20345644.7448088 14775628.3829024 29019530.0283011 15431125.0054556 13589646.6167257 PC 17:0/18:2 173026546.954589 93668462.1045342 99896987.5859614 103836280.295375 71266427.3003069 80596147.2150996 107824451.270404 60117988.2151908 126360264.432898 39653677.9386463 70234223.427387 165789433.710475 100382659.473088 112695207.357132 85616642.7257765 95137956.4940761 89611943.4224498 93658175.5289851 192931297.271276 73431909.534241 85227934.6827395 PC 17:0/18:3 49663091.3715984 14558700.1337066 25173191.2553046 24775876.4662084 4782498.30568077 14640193.7168137 30338207.2823586 14739278.2887205 27297847.5117582 13909224.425923 12830991.2612381 55363942.9877546 36543465.5523611 30972716.8357322 26463854.2680744 34218130.1199162 36900185.8094488 35450991.0081408 73779829.2346 26170510.7617659 24652907.2289262 PC 17:1/17:1 30252591477.1686 13093964918.2954 16430287026.0195 16192914411.6529 5768079607.60596 14038270520.8383 20968791353.9586 10688414686.6821 24246521131.2849 5839637071.05007 10471533236.9581 34371146078.1571 23031906281.0526 19733852920.0178 13911993966.5071 14656854437.1814 16869643395.4864 16528022014.2482 29358135811.9995 22155505980.8283 20607594187.809 PC 17:1/17:2 445795923.306681 52098418.6734002 83970767.8333274 125998850.907717 37113114.1284894 54551482.8520431 169581089.678377 44840057.1695175 115786789.274226 22173163.7823419 30937993.3357377 410562682.966267 210832932.86283 180662622.08755 81183586.1377304 119948200.073689 134182581.226085 104286209.784881 335941266.337813 217006316.190408 209410499.574769 PC 17:2/17:2 4479411.4340471 717966.765843608 1320177.72755633 3179702.66030844 569552.993372908 726702.131564369 1755494.79909494 286729.156177315 648878.283963292 388081.909471137 393125.319696622 4819932.40908757 4053747.14324286 4885166.4552565 1080.7213914901804 281910.864203447 1328290.90019606 701403.096792325 10031682.3822193 5165179.97709579 4412525.05461429 PC 18:0/18:0 2011065.36332541 12404440.8807221 4542699.86546781 7383776.3830104 7200939.42423224 8274187.95781201 14044993.8704809 3769132.08634065 12263165.8728537 2815413.02820688 8865375.26099109 4704378.76866608 2079753.97115565 4364292.20312234 11760717.4169546 7681356.93722556 9572355.45221388 6500817.58972744 4202164.45848265 2324194.75519034 8499059.59624917 PC 18:0/18:1 352831299.3988 236598305.682485 242718564.950258 181427710.879069 94944725.974788 115575904.325532 174809827.163037 201219007.798234 423261656.456123 91698893.1920821 108691980.113879 388762923.201189 213795047.8445 188527601.848344 216846574.838898 211019971.43283 309174287.498331 210229510.902809 360483070.456793 386905888.782557 193083585.911259 PC 18:0/19:2 63876153.898391 55430411.4998369 51945824.5595804 70182714.998863 43747527.158482 59886907.3681819 71428656.9847726 23065051.8762239 53950615.4676695 32002573.5537078 39002889.943196 56765529.048765 38901856.7356177 32983527.7092262 74102567.2083965 68070777.634579 64351766.1279302 80255334.9002183 61885338.6013512 22801142.8157342 53286494.8177809 PC 18:0/20:5 846989696.132513 339310474.669997 341479125.509862 761753584.1887 334817697.301103 500242766.866626 1058427876.52311 227880564.916763 560208806.355201 298062273.823442 341287106.064109 873928021.301116 721042634.114288 584911695.851571 846027707.45252 1095260130.83778 1045022987.12118 1190585345.58595 995521189.962962 585787979.374774 1074698414.09392 PC 18:1/18:1 8731900899.9748 4950586152.25699 4914954157.32791 4407704054.48705 2333413876.74201 3919932390.03896 4368538644.367 3144191273.32453 8795851778.79499 1560577298.70291 2557440620.93615 10283132991.4625 5850377211.08309 5182415283.61877 4731754977.25384 5335087692.65265 5133569840.55103 4865496883.65135 9586977957.72428 6376381726.42991 5394459908.58709 PC 18:1/18:2 2428090754.7447 745090901.843192 892919413.669111 1201942405.75651 461668644.498824 879931847.4334 1161599992.54353 496535449.864544 1284310626.10073 544119816.045317 524861497.938773 2180321254.28245 1695834514.84396 1474635928.47591 1149745372.6898701 1277205357.54449 1315306765.56188 1500351230.0901 3124971602.45872 1118519231.48696 1136691292.62888 PC 18:1/19:2 14666846.4425728 7696664.4202598 6329990.64588107 9087384.54896825 3149950.71353208 4815444.91243987 8442162.67613745 3259205.09281209 10155196.4443371 2890167.91580304 3213066.4881615 15116252.0756412 11711697.4360864 10560262.7685427 8527592.2603071 10533210.6980876 11062788.6670191 13159088.5558109 22099481.4277445 7044469.9432879 7329818.71135218 PC 18:1/20:5 10019688916.9786 5226703681.28256 3630044748.89814 4120966273.3521 1546760026.13508 3019442294.20971 5903774404.90148 3062134659.75773 7574846269.48619 931835948.686 1882155933.09947 11512445441.8952 5796725886.86134 4857866214.59465 3435166128.16964 4463043291.25411 4141001648.68745 3957967239.69698 7162382299.20875 4729492562.94085 8058953950.30964 PC 18:2/18:2 5235691762.84521 1862685319.24406 1602744131.34443 5050895936.40248 2278341110.37948 3210459411.81895 7845602151.20039 1060804370.53904 2917074546.4036 1238255249.28088 2575950210.9157 5756007066.70726 4131572483.92107 3105340621.44022 3835370174.21388 5863328911.63687 5275068566.6352 5538369095.07728 5051182465.18901 3292358712.5431 8446749100.37598 PC 18:2/18:3 56412470.6313527 42923207.9132673 39984582.0029715 55177862.8176734 14856146.7414718 35084177.0215416 59700079.1565296 23330206.2946462 73091286.7188653 28468833.7635183 17440703.5733842 93500509.7535349 66730231.713479 44791306.4013641 55744995.5982724 42313067.4443245 55872715.8554124 56105718.9275463 75993102.9578969 86741421.2720264 63933994.9967562 PC 18:2/19:2 41227860.5141354 24186574.1546749 17802077.8404086 39363052.9629672 30951958.2472391 23487851.0233804 48632836.9313483 11582324.7465238 24224737.4067798 10791853.5747052 20404268.0932502 40776200.2945833 29063647.6422098 24669134.3370331 28119458.5964203 40475617.6981182 32101464.8422482 38477360.7831756 46527220.894598 18112082.7007128 41116334.7386253 PC 18:2/20:5 24576920.0335176 11097733.6118882 16292793.0844084 16905848.0162745 7179355.68682123 11770938.2883358 26745082.6392881 8366659.90845769 18189952.1896593 15142825.7417363 7714310.10602664 32121416.9502008 29553820.2564638 25378458.3014314 32546218.5499149 40494920.2141557 47956356.5306337 39187607.8987491 44403335.0103956 27002158.2593688 37014660.8464433 PC 18:3/18:3 2208543.53202459 918413.138233269 1505059.72122814 1835789.93658025 848224.577616601 991443.283339128 2566846.98215957 574488.48732547 1152588.69791905 1027266.58401924 624329.424639717 4198867.59646259 1937647.85438963 1711438.49191973 2278118.81233568 2796492.71710631 2619346.79031427 2739082.28419772 3173963.76401918 2094343.53827305 2644434.30096547 PC 19:0/19:1 9794112.46514131 13401042.4167705 13077014.1054404 5244400.44309589 4693775.31370198 6229254.74554332 8161874.31598837 10810963.3359379 21003773.4318371 4265093.95971094 5411217.76335832 9513994.4874258 6635907.87055982 5749720.12402763 12662630.9816252 11756318.6299385 17249121.7936522 11860457.4422007 11774848.3377281 11615264.3629642 8017515.97673471 PC 19:0/20:4 12221916.7358969 12358760.4228651 10112852.04568 19964921.3219618 16360604.8688964 11759620.1661488 22860933.2297989 4463125.02354731 10756601.3743918 4676024.00727961 9879197.28394229 12711223.9970056 7758105.0553696 7145844.15852408 16452134.5208908 17508931.0843979 17210102.6747917 18528257.283433 13545995.0442779 5200490.8874966 18718900.5684406 PC 19:0/20:5 3813793.1363872 2087591.97034716 493852.023620215 3158917.63475351 1349862.38353172 450466.232083767 2912859.19715853 676966.973476031 2404324.50830952 269857.32572517 929846.299003783 3720878.94314363 2469549.61589484 1478832.4502834 1714579.13922159 2936435.72173968 2933869.07987595 3269046.12975923 3493625.93443719 1300682.3330054 2720093.89124186 PC 19:1/19:1 31130840.9901207 34927014.1060221 50973196.107800104 17214766.3591899 17528185.0035164 34467496.6716652 31935335.4289042 37864329.1247715 46473375.5732657 26064522.7525308 21267017.0186211 27863319.1835573 36842143.190583 30854392.1252662 68123836.2694481 63462518.9836271 60361702.1435459 52886452.7545973 52605980.1645006 37461713.3590142 27542558.8143285 PC 19:1/19:2 125731670.63445 80679079.0720764 126569845.056649 67473140.801214 61656211.4063678 94490284.0411938 107900297.920718 98496556.6877917 181515970.927475 66142115.3676126 64243031.1494358 97236823.3471166 154419152.750992 136720844.982103 241549865.636434 218726654.698873 260415058.437224 213116055.105199 235875145.811374 173145192.337876 194277151.668124 PC 19:1/20:5 73383459.9328904 45806470.3785806 27727948.6216938 38844544.7133131 15663688.2757038 20630269.2002704 39328190.346165 19927959.524013 44476440.7776242 6877622.57990884 16157365.95068 75899317.5100102 30163114.2093229 23701800.4593278 19342726.9012015 26465324.3069842 20650862.219149 21246079.0229771 53785836.9288988 17899750.2832001 36265419.4343783 PC 19:2/18:3 13301046.2257317 5079259.61184523 7032924.91848669 8738816.49528226 2771050.53218524 5198283.92820019 12967946.4323903 3498006.65510639 8307607.66118278 4428168.95365617 4227395.95965986 13467648.8209288 10877276.8231707 7623883.0560022 11762105.963596 19021735.4570348 17632832.8561913 18718716.0027555 18494786.5608338 9505852.07094632 12026700.1179591 PC 19:2/18:4 11141791.3189631 5935242.87152481 5218435.35091123 8201669.20053481 2882605.07047096 3850155.81620681 10217088.8905967 3350587.87375814 7172615.99754639 2230547.120741 3682675.91747602 14114457.7802368 6075542.61566581 5335509.79316143 5469223.43659721 7561141.641678 7277507.87668073 7222438.79463975 11645491.4491829 3821421.58292453 8477226.85452686 PC 19:2/19:2 1729997576.92545 1137505933.11106 1009288414.79894 1646988341.62588 1115651371.7019 1101611129.69685 2207101553.76952 673998742.047748 1784622250.01112 413178658.492373 860016001.038984 2067191400.19618 1334003198.08188 1092214591.19018 1674059402.99679 2171564040.8042 1771537316.68058 1852623110.44298 1852956740.28868 1281069061.79822 2526201249.40644 PC 20:0/22:6 3012109.98531253 5024028.18202544 8949827.28350159 2219539.20895826 1213317.29018194 4337299.78991764 4461949.80946947 9036453.10422181 7667942.18069234 2787265.08443971 1563351.98123099 2312452.35484823 3065324.92782199 2883076.13475651 6799385.81258838 8047449.78800732 7446819.84470354 5219562.31732085 4979805.51216963 4114532.63129886 2815222.90115706 PC 20:1/22:6 16040377.6716557 20206937.7426247 18926547.7524643 9332363.09464433 4786621.93064615 9476600.36564899 13770823.3363559 12012286.3118016 27164309.2363077 5324741.53844217 6083381.89083378 20062653.3388332 12812975.4909685 11782870.7740857 14267904.2679177 16707381.8020444 14705691.8087366 16715011.8812959 19254855.8412396 12318155.9680447 11851140.7452427 PC 20:2/20:2 4150827.83596474 3560398.59424456 7489569.60506318 3966385.69117128 4421988.78774754 6957920.76690641 10800824.7139365 6217501.23067945 7211081.12892943 5272563.69814301 4407395.47178513 3390504.47137653 7269964.65945009 3771786.20827459 15750406.1837659 18299750.7917386 17215311.5679717 16440631.5470496 10026060.431386 4023859.84192837 5838574.55488207 PC 20:2/20:3 27552609.9793775 17088554.5051775 15534791.6633142 12715492.2350705 11152096.8444859 6826256.33253329 9182785.0350024 12562130.9377271 31858221.6182085 3517092.7455029 5764754.95053718 21350201.0082965 9500421.52890359 8640635.1568296 7144307.34643238 14753722.9485297 14126391.4157244 11734352.7066862 18531036.3326192 12992124.0699052 13094776.7870576 PC 20:3/20:3 1224933144.18637 1623031469.1454 1033763423.62776 702438584.884969 299206080.320719 472078004.876215 744760938.910985 786500552.11062 2053956619.70169 151565334.284916 364677440.461036 2012393670.34322 616736555.304552 520490138.147514 516559476.891419 588306698.456271 518556800.291465 468288985.531243 835671459.090604 889036897.527825 1043623978.92562 PC 20:3/20:4 410982926.968682 217065194.31788 212833148.989546 240937339.240968 118280934.944546 186952660.807285 336595492.305813 152736871.49729 343025135.757251 108502922.749724 127743351.652641 441663749.527442 277181066.006077 261714001.036245 287362587.516091 358735316.708405 298758214.589605 344853681.834247 387467676.400726 206709061.642378 348054363.21899 PC 20:4/20:4 93705308.4166572 44987602.9242949 37884761.0934619 48634798.0338493 29184243.0948399 50943803.9225812 81290867.7481634 30549237.1799332 47992280.0481368 22230140.175796 36784152.3510463 65633768.5373333 63372416.7003764 51806230.0688595 78835101.1177376 99060097.2518595 80815052.3160277 81326000.6007285 89487115.4770858 29259080.5155181 63999374.2869676 PC 20:4/22:6 6663437.63724733 6824128.76062762 5216235.50373572 4885710.60334607 5465458.37218583 8249887.38659061 11792096.5694025 4429558.33911515 8057235.483771 5030077.0433369 5817879.52774013 6227935.65791651 7054160.20434606 5598033.2548763 17964394.4202275 21583610.4113942 21651764.9338755 17180050.3636722 9748361.70081961 4927366.94243982 9765571.79647613 PC 21:1/21:1 1429463.45093624 987167.080676518 867562.688972537 1318631.28257541 576249.100102403 893420.668926199 1486277.9899048 729868.17096582 967784.840298651 557834.2515712 1077230.27792727 1270791.70781168 1047259.32707302 928237.469135947 1250644.83574924 1283289.97194532 1643680.39673393 1547503.68829202 2079750.97844644 1077263.75154131 1143873.34761914 PC 22:6/22:6 724532.982432386 888225.686373888 386829.689913487 250077.378636225 183887.019925052 626547.012784181 584288.240829556 581857.079199298 882796.569769299 368689.155029249 335629.69465527 526158.082293612 441431.147550729 370906.817608843 1460044.44829268 1506478.17205124 1749889.50893159 1256531.78094373 561613.255317542 231428.66738122 662719.338661189 PC O-32:0 13716280.2565289 9881438.06459671 9429213.90479673 6008495.48066898 4690933.28401225 7551823.56767187 9552402.32657522 7316126.98835871 11214510.2476411 2268986.06749255 7228196.03005421 14172940.6400987 5175850.85650884 4977421.72877672 6501748.3329109 8407724.42157926 8329695.62443142 7854461.58077455 11522459.5531262 6637127.03976154 11671864.4950397 PC O-34:1 31605672.151326 29473226.0172551 23680159.6906036 17812156.4577251 13221071.4962432 19303366.3889523 24058458.6634161 17121532.3511297 29347183.0189189 6838610.59859634 17830630.2020738 28200501.1210963 12593726.5374217 11181038.8056882 16958959.5648531 20232027.6956738 20985316.4488906 19982093.9168698 26047985.2524428 16610431.8592768 31777242.7153476 PC O-34:2 35588846.708557 43753384.8712312 24710049.2076558 23879019.7350556 15779378.3484531 31377130.1740142 31976771.7380694 19253235.2766629 32361619.1800201 6139456.38309843 26266484.7933077 35487586.8020275 12419270.7125127 11314099.7189367 18624866.8494888 23789724.4608047 21380348.3546781 19600988.3268521 27583281.347399 15288496.5169798 51516389.5901138 PC O-36:2 10515210.183561 23262991.5971159 13004846.5259808 13430509.7386477 14018015.8925548 19512863.0601872 18553154.9705598 6706999.46346153 19560694.7361409 3480657.14223814 18343907.8250714 9609272.82590009 4188489.77243756 4089481.26747473 8590425.42763653 11640738.326485 10754463.2503862 10505602.0859094 8240094.27714501 6229859.65529518 26212700.0143004 PC O-36:3 10992076.125531 7666243.95756854 4365752.19965191 3876643.33245679 2031297.10661073 4202856.8087322 4037442.28641815 3965914.61151691 5204174.22979563 993854.448371953 2770721.28891445 7839753.41786482 3898395.80830492 3786405.71773627 2906918.29927731 3594353.15993421 3597374.47059595 3322973.44153398 10421432.8781894 3345683.81966556 6404208.24068415 PC O-36:4 48695390.2456137 41767547.9804289 35223755.1113823 43119439.3080347 22099858.5985699 36183241.5505101 45911805.0206482 24484835.3786644 36019417.3515913 13302378.3850828 34858260.771747 35171295.4523997 20428629.8555805 16649166.8010228 26937462.7839549 34213722.4048979 34353557.2257565 36155863.9862686 35046761.7665018 18298463.1366612 57133815.2848246 PC O-36:5 56801542.581965 51794312.4278592 31558306.4654846 59679635.0937365 33299882.324741 42190809.9005753 70778286.0476258 24044646.5254879 47295401.3169389 11706970.5062606 41409529.1949605 44711602.7017561 26197105.3850312 20547000.0407074 36552148.1480515 47890015.0083993 45618977.885703 47940110.0416335 47998556.5119983 21503402.8864666 69844005.012055 PC O-38:2 4650429.84704323 17280532.7850779 10322793.5444139 4786321.87513509 6916535.75059416 6784932.54620756 10188513.3727465 5914645.68247558 18870259.5421033 1997969.92791074 8497514.84931495 9409485.09535476 3753246.91510848 3280980.73617177 4724210.04843762 4812697.32159717 5614653.79714161 5541894.29324783 7908473.00136657 4936626.97938589 10821391.9463192 PC O-38:4 10676017.0776646 12025726.6767625 7562683.36941504 12243232.7870584 9654408.09852183 11081827.3308542 14295047.8118456 5044540.14262791 8931073.58977867 2990148.21645091 12108030.6598927 9764914.34603832 4829477.64511061 3863164.2938117 6200924.07512899 7647272.17405353 7932589.16539298 8374889.40394377 8580627.02920765 4331079.51142349 16783108.9376661 PC O-38:5 5112230.84055207 5369984.55251858 3235253.40140757 3697852.99420209 732717.990127939 4668233.54876987 5370309.76099319 2709645.11824839 4576765.15323081 982900.057595407 3975589.83348362 4802643.58364484 1149418.78123903 177939.620913339 2197145.19365604 4161688.38714535 3433230.42537888 3360749.00008103 2745606.11557849 1039411.68047825 5998674.95304975 PC O-38:6 14422139.6947164 16773320.1018979 7845343.18244538 6802560.83257653 2250949.41320261 4941368.41270872 2538992.34378603 7035118.99910342 24510641.7432734 154280.676255593 5625823.74236864 20939567.095039 15382172.865915 11779611.2272445 2747875.7721406 2183870.64600291 2553985.58086444 1804963.24788032 31047461.2354815 21603336.74034 9826732.97427098 PC O-40:4 4614442.56789915 7247535.70423438 5196374.04658585 5259984.69594192 5126571.67618693 4729619.54056098 8314245.99691326 2415588.12850745 6872989.60873688 1303323.25649287 5906100.15373974 6180784.01107098 4428026.39895395 2849908.49239749 3548608.66803186 4416608.83744213 4055162.14447725 3844673.98998059 6387008.04415757 2701890.43869966 5963367.27393722 PC O-40:6 10856317.2860127 16049279.5672002 9435258.97838349 10487425.1291665 8402040.25365237 11869512.7808812 15120434.7057141 4997588.40653065 11624102.303157 1299858.53138571 12995244.9029358 8833056.93918364 3251967.46678243 2150713.10100692 5083112.17410732 6623644.79357453 5124173.30924474 5743167.30896164 5210463.70005813 3246880.88312282 18422117.43417 PC O-42:4 778002.101415819 1031460.27176268 821033.377768704 565992.245575456 596131.605975781 479741.917241059 1456003.91308589 363794.891158101 1127185.45990901 245939.449353968 925313.224847406 1118611.82793349 996797.580488426 880847.877594906 813642.466962777 680850.223756901 554525.902190183 754757.260087944 1639153.45379733 867107.267569848 606085.851419801 PC O-42:5 1208849.5952292 1877612.62060708 1434521.2063833 1259473.9168942 500088.361088007 706071.980647238 1425203.65000899 416954.605495209 1507084.46942097 626.7871902315849 562342.910745786 1238415.75944378 1106391.66876966 855858.768627407 1023602.86018315 1413103.4420167 1036213.71955042 1272716.82409255 1835702.79457888 537404.533078186 1939233.26254071 PE 18:2/18:2 112058823.08146 43246547.200062 29874058.7439076 78587592.0074562 40617334.7470303 35956032.6105526 50574798.3376488 30352599.9453266 50066628.301465 31170258.6568219 32203626.9224053 97835495.7067555 59192961.7293167 48955330.0823412 39527951.6639827 46218384.2241896 78780076.3656655 64580625.3008788 75889617.5486591 74632487.7588745 57097193.5762824 PE 19:2/19:2 109511190.886909 47564591.2050548 54419145.4035766 78076459.2195914 17887353.1072115 27926260.5220636 39256523.3231465 34436104.2223907 98644985.9224061 16669420.2683509 23125079.1258351 89062554.3373914 38782762.2915626 30715538.9337987 29188569.1635497 64714036.4051957 32394832.2594079 69932956.5890176 65895512.9754056 72432612.5885046 45664326.997881 PE 20:3/20:3 61177664.6860817 29792852.343795 15949612.3437207 27627116.7062161 4115124.53957099 7390115.68981092 16052225.8826628 12822930.5935234 42721593.472588 2604464.30334987 8986275.57424586 80785191.5146662 13239730.6983003 10550901.4651274 8643738.55010509 12905873.6047552 10615092.988177 10451709.3189945 18232052.3062217 39193681.2426778 19976188.8693488 SM 8:0;2O/26:0 5392991.50511852 21306964.7244789 12072196.2554994 2250344.20684009 370322.630953076 3295886.20048087 5501223.95420265 9095138.00173826 47840114.2609397 1017172.02271842 3561335.93953961 49370731.2548618 7998497.70892676 3234616.37318871 3291914.42583274 4688816.290531 3561010.08385069 5002908.40320139 19908832.069091 43022180.8710146 6001294.93127144 SM 8:0;2O/32:0 255376.415577873 2055327.21499382 2855499.30334533 58149.4444618612 734.9811458200275 166408.07647236 302965.250865583 5249710.1401516 8281517.65830279 427.17765301981194 329146.569756497 2903372.12717759 720511.288728474 586001.585760956 142080.438727339 2595.5845144642226 346678.799583849 206862.853291865 2200702.98081814 9003125.86278197 474473.955810443 SM 8:1;2O/24:0 3182782.8596415 3111533.95131463 2586070.72826464 1419362.0427499 743727.103317659 1054864.2971241 1570819.0694294 1917469.75119545 5048229.67001048 465993.880929977 1033049.57320993 9661943.8348054 3849502.24218284 2733872.1531323 1342973.65852168 1491725.38948256 1704178.16990043 1612967.30495255 6186869.20620777 7025258.88310629 2889095.07759022 SM 8:1;2O/25:0 14391376.8190032 16678215.3403561 12673912.0004412 7334562.19989558 4127509.62945004 5795166.62234093 8660847.68033864 9538485.50117491 26162806.1311524 2622473.32554219 6248273.2018302 28066861.978003 9463975.16743515 7802749.98486901 6992091.08342954 7199690.61608361 8210311.12781253 8518743.47076678 17268389.2628367 15266691.8443799 13337361.2170906 SM 8:1;2O/26:0 961723329.92614 1177282322.02634 866475968.609475 269284463.483989 117723762.357602 230419346.773333 417272105.439524 660165123.420828 2020666077.09498 90202929.8284861 187519779.314742 2330820127.79273 581871727.838742 461389430.382037 281015107.986511 359215531.522213 332415317.075256 356774176.281792 1022372194.23798 1125354403.99502 686958366.181193 SM 8:1;2O/26:1 36657826.7701939 34972566.1745907 24926930.5975442 16660201.6734647 6891393.54907415 17401468.6083327 19851107.4425732 21653561.9744609 41993016.2809077 6496593.01794237 14058663.5429692 46668186.0464891 21991279.7329174 18316575.7297979 17360685.1126743 20624385.2528083 21265183.4810479 21442527.5608319 38700526.1602899 38838395.0359272 32998300.6593451 SM 8:1;2O/28:0 25790732.0638106 42737399.4638914 16176016.4864052 12564982.2261163 6344149.71385786 10347708.2513583 15233595.7342992 12910865.2281904 49556714.5724704 2838806.71667635 10439635.7340876 100535601.746354 24259851.7987006 15156675.1539403 8734140.63994595 11625197.9884435 11607702.0790451 10922684.4907529 32706109.2131326 46367287.6702317 28469263.648596 SM 8:1;2O/28:1 9680813.84383201 10623075.4034265 4970842.72019128 4603713.55954037 1763047.76869796 3580260.20114049 5163143.44715727 4587144.80034943 12448789.0134119 1011109.8484306 3235646.60034661 24536265.2311799 10874590.3908721 6679413.49923388 3415769.45061406 4143875.22109042 3950402.02455088 4343816.69044514 18170150.7063394 15832644.0756118 10508404.4507184 SM 8:1;2O/30:0 17335676.392606 29046084.0771643 20705927.7015373 4589300.18435332 2522887.27252085 5329268.27164922 7906676.33617503 22241303.844905 46917730.2181275 1709037.56211909 5518349.24061138 44313989.4356282 15966294.6709695 12275036.8049105 4806277.67330817 5656573.08063894 5502927.83835812 5017377.05791805 24621895.5151756 49318866.9868281 11140690.3559272 SM 8:1;2O/32:0 166887487.789228 205044365.037883 283548220.216458 48543631.5845375 22289355.5551322 53539849.453508 110623470.588946 394252559.762626 487008965.86402297 34475535.2071508 69290729.2536363 268945005.62399 100575088.151643 83286544.0180427 85977248.4538511 97547982.5791661 103350192.029026 83719252.6890951 198390617.486063 331119937.739659 102351687.63016 SM 8:1;2O/32:1 24743141.5412066 39577877.4249308 55121559.9042794 5587846.85249173 4477094.1989155 8453040.99686967 12498487.0396262 49355770.8738979 98913704.4982015 7304119.40707145 6873070.86818229 56200821.0527221 43538502.6894021 37535368.7210016 20774578.3148773 23044652.369279 23883914.8247673 23738551.5154983 77926071.9985073 151259976.79742 16299701.5449776 SM 8:1;2O/33:0 50496047.8380751 52464891.4940614 46114723.5786812 20956447.1558758 11175577.8081652 15977279.9712356 36270492.3747516 44132846.5317564 81161788.8610704 9539270.8155995 18263362.2167726 61075442.8515028 25022362.4150152 19488500.3699773 19023885.1598265 23286451.3690673 24688784.7772521 23818086.9078764 37849914.9113194 41895346.2342427 28800977.6645298 SM 8:1;2O/34:0 89412365.826826 99713000.0907833 111338633.674951 38566656.6283405 18035840.0303494 30804617.1690621 78026486.1614612 130002137.510992 184440295.614344 22245901.0715874 45379373.5371508 116259246.573049 54657242.2493331 44005932.8247612 48110050.022459 57011493.7779635 62713071.3707488 53460018.5902976 99168743.3950577 105218255.347564 62085402.4450964 SM 8:1;2O/34:1 579289727.505224 845250519.313763 871521901.825168 193836495.919108 111726124.650483 151141644.05033 282566541.997341 872509452.342422 1635537948.45692 92566494.5516281 156358398.715899 797999950.245354 287172450.350687 276002076.854043 215665769.077718 292270552.102492 287542660.179193 291511379.929583 672923879.26877 817123144.518949 409835141.151654 SM 8:1;2O/34:2 94757067.9855878 102658794.130302 83792636.2352791 40418564.6263345 21275556.4301373 33932406.4744866 52696203.5860265 73624770.5947368 149698519.729498 16314632.005385 34808534.7578777 107251630.637168 54362912.7306937 51551360.9959073 41788483.6910929 58659422.9348858 48017853.4792036 56767728.8284739 98728582.2752209 99095018.7838033 74476627.7507783 SM 8:1;2O/34:4 7314127.85948397 11412094.608907 5492691.83719863 294005.023917565 856644.078755803 580926.939255739 839280.861838198 3898094.15969094 21051978.1941879 2140.325062871122 586441.740540742 17055651.2161659 14982369.3376113 11832885.7164957 485162.032003135 1122609.62525559 411032.699242407 1191050.59909972 28011668.6140305 21428410.6876223 2705327.07187781 SM 8:1;2O/34:5 2156317.87738258 3322960.93641627 1079684.92235786 3619.0840439944227 381.1235080372217 76738.4774977053 81359.6576260801 604391.422581244 5114718.83221265 695.0863328984136 2668.178818008495 9414223.08211194 7139532.35983879 5315065.19767274 72164.6703838519 85662.9775013439 1352.2589945708212 364814.42937302 10481434.3521161 9157741.63988423 855313.508640562 SM 9:1;2O/32:1 24423101.3286425 19511288.4057759 20705524.1793906 11495981.9100774 3541933.37168864 7578949.97502685 12749658.5747694 19012744.5163311 34469716.3697532 3048840.92462484 7575774.3008797 28344774.1731289 15463379.753211 13279298.2192517 12428980.8739488 14463439.084697 14827236.7083145 17265250.2209299 27763379.8688122 25434008.8462875 14568662.8700504 TG 15:0/16:0/18:1 16145681.2460281 10322320.2780776 14630237.8912113 11746787.7666299 10415662.1905831 8867713.8246475 16228295.9312191 10495200.9285137 15923297.2213142 16860545.8322928 7418170.84947222 22498292.0048632 94420269.6919032 47964722.9054479 25257102.8770864 31118620.4582605 34143859.332429 25471200.2500124 63947783.8687589 67493200.9947701 29610544.6096819 TG 15:0/18:2/22:6 130624.557705426 4101705.83063957 24616435.7274419 714806.322257485 179763.378783957 5450284.14121649 13652522.6790739 3064937.37195365 21065760.9461268 8384352.60485158 1158779.40915633 24201493.3007948 76393487.9119601 40942047.2354259 25215335.3545736 50777089.3568952 32831943.8351119 37883621.3114103 81143223.8688842 37159132.3346795 10032028.4534939 TG 16:0/18:1/22:6_1 129456065.846007 153967493.307391 370593097.24786 95672971.8246193 101088307.323813 161233764.30211 259610564.830061 142547019.550287 338444860.571154 167541349.661365 94511488.3481625 268822075.094573 528240263.745312 346463319.258957 326500772.139069 481927763.538882 361859411.087995 381711132.93711 499814361.376275 392165942.204187 240746558.911973 TG 16:0/18:1/22:6_2 129456065.846007 153967493.307391 370593097.24786 95672971.8246193 101088307.323813 161233764.30211 259610564.830061 142547019.550287 338444860.571154 167541349.661365 94511488.3481625 268822075.094573 528240263.745312 346463319.258957 326500772.139069 481927763.538882 361859411.087995 381711132.93711 499814361.376275 392165942.204187 240746558.911973 TG 16:0/18:2/20:4_1 160193.499018007 540415.570761469 6685489.35848734 1978142.75243418 4887135.59953249 2840376.46702766 12047351.8876919 1372400.14325305 3943018.19185974 34619016.4176948 787476.240074544 28735844.4667541 155192461.680304 83845326.7404064 51719418.0359315 72098014.8761936 74038229.3161683 59698091.140129 137204211.160667 103562537.750435 290373.46433303 TG 16:0/18:2/20:4_2 160193.499018007 540415.570761469 6685489.35848734 1978142.75243418 4887135.59953249 2840376.46702766 12047351.8876919 1372400.14325305 3943018.19185974 34619016.4176948 787476.240074544 28735844.4667541 155192461.680304 83845326.7404064 51719418.0359315 72098014.8761936 74038229.3161683 59698091.140129 137204211.160667 103562537.750435 290373.46433303 TG 16:1/16:1/18:1 780357.210348557 343332.809596596 244378.746723435 1104.9864082947888 477389.052902109 1071.4731743404623 307523.859609916 204040.015137888 517278.696464378 1286313.49894927 227337.265847566 1547828.40327414 8903959.71993866 4545704.45598234 1722417.61518177 2473876.09548082 2704851.98353906 2528807.52009455 10498674.9449708 3933720.0926272 3061083.49722428 TG 17:0/18:2/22:6 38798317.2439171 23784909.8117233 88102812.2018858 20927036.949337 18747994.1121093 38105972.094336 43520423.5180038 23605721.281975 70051985.4190118 33517312.272269 16267737.613237 58881284.8069359 104500250.173305 76533662.3445522 52802272.7886201 81098246.7541556 55066305.5900731 62199503.1624703 109037272.106585 68723284.2630393 37057235.8342898 TG 17:1/18:2/18:2 56339170.2101207 34358369.5713499 169889576.18406 100894.90817264 28884763.5267968 41738479.9877031 90959013.8080906 35567322.2465205 149256783.15798 66575746.2177582 21630232.0714681 157258168.859795 513429734.80318 261618452.103395 149517596.538654 267369803.989996 188529838.732565 191973968.417891 515415792.304244 249143863.55733 95054358.7978132 TG 17:1/18:2/18:3 11631390.325372 3738194.10360779 17342200.1836413 5603343.75743029 4743247.70135869 1324227.65723853 11060293.3844882 4099622.56085461 21267787.904088 1298676.93099882 3226144.15971238 51719222.1613351 29518541.325146 15850657.0933467 4356901.98068263 12662313.6272382 9959975.81378704 9032248.65594595 25557689.9104028 19665922.1207274 15015211.115339 TG 17:1/18:2/22:6 16600142.9184996 10145570.2388617 83340664.2385653 1762787.91763591 3495550.89563763 16830934.5975872 14145369.7178565 7187089.35497787 60962010.0824487 11065371.8177128 6719427.1696156 27900769.3110336 65698066.0253908 39867061.1251078 23641441.0681596 39574622.0371408 19705384.580254 29345708.3881562 73900253.3553935 24722772.0060404 18534195.1423661 TG 18:0/18:1/20:4 209687574.164708 83126567.0988253 176238342.801458 119825199.734695 108915029.45331 151285799.547144 226235225.898087 189408346.649981 367500244.159788 322713522.359288 59889675.0753746 252716428.652201 512621976.300859 344675112.607269 446488414.316739 559259077.285315 515450607.078347 432576916.019247 464533895.486256 505730708.408717 211440976.425038 TG 18:0/18:2/20:4 133424931.093084 153913970.717089 327651208.216034 100448035.230768 138396440.1656 160574905.961031 290647866.657734 177977804.87849 339013253.958303 260853060.483106 93303476.3957495 249697310.245812 518556690.965503 370081431.662082 426381488.733485 568869506.176022 458515270.604318 444987617.263842 458554217.028079 452416224.986905 206299272.860786 TG 18:1/18:1/20:4 5180798.31461228 3261572.04239881 327651208.216034 100448035.230768 138396440.1656 286615.323604041 290647866.657734 177977804.87849 339013253.958303 260853060.483106 93303476.3957495 249697310.245812 518556690.965503 370081431.662082 426381488.733485 568869506.176022 458515270.604318 444987617.263842 458554217.028079 452416224.986905 206299272.860786 TG 18:1/18:1/22:6_1 204203201.028871 122515661.745276 303341804.895132 98911353.5090292 86359640.1241807 150018340.474869 156370580.118403 108357345.297649 270278759.39857 118876412.637998 74562390.1732525 233758932.77339 350192687.529047 245171504.317742 185150802.946435 255424083.849935 174625951.442066 192203758.160923 341686718.643153 207709693.72987401 132578953.346157 TG 18:1/18:1/22:6_2 150640899.025389 89225253.5360303 278249308.203124 90873280.1126465 70839810.6010396 139514498.481522 143313205.001394 81498210.6573939 237139030.073365 102377312.965501 59051861.6149441 203684260.230761 306610689.71869 230424227.854139 165013675.868806 237432085.118055 173599806.728605 176207410.965793 329342500.200386 197012615.225318 126092380.362834 TG 18:1/18:2/20:1 324891.125165517 294609.214513887 1412706.25881727 160407.995043454 3125028.76794394 724616.252522529 749937.087948056 1038705.96625955 1479536.29507438 1730538.25785608 374817.793561731 1158705.86640511 2143154.81827259 1653126.81933184 2186111.92074735 2464019.14217396 2199118.01268565 2112655.98755306 1640774.44016446 357224.098387463 790944.24773449 TG 18:1/18:2/22:6_1 39077866.1164719 25988511.0586945 191481260.733038 18638558.9018356 12283376.3634367 45145564.8508758 46370229.1717477 21499633.1647988 130746167.744852 26844249.8012194 19867597.1807495 65780140.8622483 151217143.929189 88815637.7358526 53703369.4803852 100432507.703896 45903356.336637 71643405.4377457 170729213.302025 60768021.639114 36631505.9705692 TG 18:1/18:2/22:6_2 39077866.1164719 25988511.0586945 191481260.733038 18638558.9018356 12283376.3634367 45145564.8508758 46370229.1717477 21499633.1647988 130746167.744852 26844249.8012194 19867597.1807495 65780140.8622483 151217143.929189 88815637.7358526 53703369.4803852 100432507.703896 45903356.336637 71643405.4377457 170729213.302025 60768021.639114 36631505.9705692 TG 18:1/20:4/22:6 34538431.3241943 39680398.4507275 39427646.9688353 21215222.9170841 14792727.9936024 12537026.5995153 42824983.4843778 30933061.8812235 79867360.3617277 8909177.42181128 14307234.6025334 108832605.366613 56820558.5497873 47262949.2092975 27866127.3846481 39406441.7166957 28919903.942853 40772379.481679 57414900.5869455 43910181.9795563 33241389.2087875 TG 18:1/22:6/22:6 86062111.7231899 134497195.139594 93648660.4244278 52509918.5969941 28906705.5898178 20977049.5946699 68000709.1395664 74518503.9773739 151469514.091573 12159853.5889658 36105814.9509928 137032184.479851 68927372.5207652 54401408.6392726 41265427.7825858 50860633.176787 33814583.9399462 50405905.8104875 59858443.518033 33756410.3950388 30495366.5527538 TG 18:2/18:2/19:1 53371200.2596654 61941625.7080332 110980647.698278 32838649.9441629 39829378.9432756 22035039.4302867 91260002.3157927 64746498.9051969 107137620.054505 35618783.9193861 28261327.9611729 107436732.073938 130626925.442153 97449145.1639742 78218967.967706 114564186.966019 115797565.985917 105907063.747096 106319568.374554 130083098.898754 52390180.7434249 TG 18:2/18:2/20:4 871702.610240292 1510689.90713329 1310410.43325884 567122.696296414 291223.960207777 257975.107768892 866122.429372254 680222.178056927 1916568.72357899 327391.69657788 303086.237913374 40062530.4094996 178063935.299003 102930103.847547 72099308.3915373 135084578.359639 90300801.6026214 74108307.9598995 172903708.734546 100268750.081579 231418.641317103 TG 18:2/22:6/22:6 15540630.1214949 16643782.1138986 10554319.1523353 13619551.4274183 3470975.75751738 2687173.44235657 16366291.5057455 9608831.60202507 23012394.2570496 1185872.48804264 5504150.50315816 47464430.7643161 13317063.721915 11781761.4863611 8735643.43744468 10301719.9826703 8160735.72483382 10318458.8479959 11990698.9305575 7360801.3037104905 11102249.3220701 TG 20:1/20:4/22:6 8986631.6508137 3244023.22346642 13079420.4161934 4074628.76282433 829773.480131646 5179422.91937811 7405879.57265553 4357979.53995191 20146012.9320117 3757059.92586749 1659416.66983865 13598610.541498 13238802.6982123 11668438.4793417 5337770.66504964 13451013.0593491 10663225.0063499 9854939.19250908 7536639.64230738 13100783.4237542 5412178.19257973 TG 20:4/22:6/22:6 7670692.46474792 14379698.6619506 5459305.07480022 6049498.95050018 756753.983379599 865408.730984794 5893332.05973656 6631821.4599427 13820076.1216999 945225.542526166 2241205.15705446 18232999.6728738 4215600.64087406 4043949.84433625 4188767.05090472 3679371.08318767 2585391.02135036 4004030.57145964 3035156.92826776 2039949.06569873 3829595.74882905 CE 20:4 1316683690.03346 1526858094.73065 1192865929.8775 1641052888.92237 962842916.603446 1423926773.39291 1619344093.11302 1048674219.24091 1253361300.0077 568191916.06355 640567913.787063 1384936942.5526 1132488379.67255 1009527949.95528 1310232469.12447 1295347326.24596 1196415130.91566 1277267901.69683 1065053160.26238 904846639.804741 1814022127.0779 CE 22:6 1067490311.2876 1830551275.43662 939925586.617129 930498045.953184 323215566.486333 888696746.456681 910583396.936008 1035605170.25895 1166985712.6379 195912768.25216 282323137.272961 1364349153.3773 676029023.939421 622673908.058903 649678669.479607 645141839.568971 588915542.154889 633744702.66402 623956520.782688 654110711.779265 1067818555.8879 DG 36:2 781407.973943449 200511.97840823 1147243.53204571 798410.678024475 693124.950312389 866341.667119828 1430788.96976617 764845.672088952 2019268.69189691 1532165.82129575 691497.598279332 966761.880438617 1987123.79599305 1473657.31843976 2050462.40323338 3175458.15830226 2755946.97019221 2442769.46526784 1974512.41902829 2431627.81787256 984264.298679252 DG 36:3 2270222.68452321 2710573.66326547 5844911.84591132 1745720.71172099 1028893.80398594 2439826.41939908 3628952.93631658 1496730.58589712 6671562.31358836 3535020.29652298 1875219.8751903 3595294.27509998 5844859.57255219 3364287.82297749 6176899.04443233 10418669.0117303 7157350.9972508 7838746.58596224 8286144.47589992 4746701.89818438 1803794.09323724 FA 20:5 2824311.67067613 9167148.69435399 3596451.23518256 7173907.14031991 4487921.60607216 2604209.44523022 4243895.56945305 5467541.67151111 6222902.39717826 1015741.14523205 2041670.65860632 7135319.78444289 6762423.28076477 5695266.34408792 1962893.06509845 3189493.76095578 1941775.15112255 3531785.36515593 9111597.52777971 4585444.38515446 2927634.76019006 LPC 20:0 580274.668966199 880334.065719187 571027.245097174 436909.309721998 612115.015197649 625650.363780219 809661.249223246 461757.035929467 889182.69587211 138625.553793816 928484.522642495 640055.147689764 264091.318368319 207157.842433171 459808.984770534 518342.134635088 588640.71596543 588082.284284051 447030.554511752 344094.783897132 851071.668054672 LPE 18:0 284499.38630674 308513.799189217 228657.200185964 190767.472322954 86685.9914647237 157645.658005829 179724.632606441 308619.295692589 533254.590373526 55259.4856801176 235794.562112478 333243.901525474 145637.860899624 130578.305507455 136898.350255473 112454.082548793 207897.215837932 190777.643219648 288709.474341198 268410.802207071 266366.824703985 LPE 20:4 19985335.253222 5056370.75851237 8199696.75666636 12590370.105831 12863069.8693894 6576123.37350928 15052866.5377227 8792031.33678117 12808924.015762 5604437.64654537 7121877.37989196 14119231.3960961 16553554.1473384 12758121.3355342 13970637.362653 14161954.2495168 16686001.8186665 16755971.2388491 21385299.8295298 9429356.59043726 22250836.2276364 PA 48:2 5362461.77643084 4800116.20650497 13907921.6710804 3713657.99080701 5134399.39938236 4342952.57407638 5638088.24462138 3335204.91310416 10304863.1090645 11187952.1387298 3441814.23547229 8936964.3009773 22488230.1440593 17479708.8124623 9015632.20971684 11475885.2279473 14747073.9729623 10957132.1358904 19313566.3724078 24196658.6196215 7900542.7692627 PA 48:3 39948566.8019245 43566857.0887305 74570862.5193155 23078885.8788176 32398611.8780734 16122800.5586919 81653810.8264663 43629455.2807045 88821895.1258987 37084087.8417874 21110805.8002622 141000273.87304 164977338.153785 108796039.16694 70249306.2091776 119248464.199229 114298974.768484 90639766.0581164 143163892.916463 142265938.315644 50463508.8700375 PA 48:4 35367678.1285226 18382547.999857 27367394.91096 21826978.2282396 15673652.365769 6613937.47478498 46504850.0654239 17572526.3324474 43716681.6697831 19519001.6890091 7242488.49050298 115693107.110718 140161813.060776 95955801.8016056 42528859.7922503 62085320.4563235 59834076.407597 51275968.2636083 113519059.225864 99090344.1836281 24439281.8289795 PA 49:4 348312.726646723 368727.599995104 1559176.26740876 198400.091825478 94755.2256748736 162001.177836892 418484.941374086 2483.1917884231507 939902.661348879 803973.066301183 118821.199712222 707300.52919495 2702467.302695 1663040.63736747 1086631.52070046 1612787.19641869 1608229.41668648 1739045.71458291 3638247.22938928 674752.32683255 163404.526939569 PA 50:2 24728377.9226392 24823849.1286472 37801847.3899518 14221736.0138898 14456427.188642 17439896.7719003 31911448.2825469 21816274.8960256 43747754.6943722 41378108.0750822 11583922.7830664 33779787.5155561 57562025.2381016 35108846.2506586 53720612.426469 61462413.1501644 58159068.875098 56264694.1665106 47688599.1474529 51448609.2048771 24613869.4244502 PA 50:3 28998650.029206 33452334.1688483 63423776.0810592 22200267.0819973 31432898.6887766 31664440.8200506 56135170.5246832 41043500.8854844 63395411.5186316 59152762.1142853 24007828.7714604 49215416.3422431 79934889.2587748 67952210.3832766 74391471.103318 86841718.1651017 77375443.3308613 83077964.2723537 73546669.0536765 77771193.4692733 43821729.1854454 PA 50:4 70885693.4436798 129764843.930904 186620429.166269 60824277.2299047 54983108.6652367 66239706.3479715 127274071.439686 113690485.915663 184209744.623461 90562307.5361147 49505159.1674139 142421383.167997 209427939.178053 158745525.589749 169860434.986158 205860555.97406 149985282.620722 184931449.287843 71176722.8428455 171476998.584314 90351068.1819668 PA 50:5 60356393.4965334 56248104.4270727 67720668.4351358 35242038.3212153 27646807.3370354 22193798.8263724 99031121.1239083 80062525.0958834 169202988.077148 79071707.589822 23828763.4364486 226840851.707368 214080880.974464 166451176.943006 67898180.3645309 93303522.2323655 80648497.5795216 134474461.471281 113058151.883427 138707398.779028 71358409.0758613 PA 50:6 33052938.0112143 14956393.0665948 38736459.1790714 299417.660569893 11989545.1307607 10513311.6434286 36204525.2482094 10399139.1763238 29857050.3714391 13793776.1710643 10346250.3496121 111071232.192648 100878611.086767 65138675.9074873 25699488.4533008 51394850.3668503 40777247.2809169 45097507.7067647 96916513.3749753 61492856.0202804 40688342.8036597 PA 52:2 1901467.66599195 3375837.36763946 4631563.80367209 1653616.98320236 1155049.33905365 1716015.37691615 1608279.38548988 1018401.93399179 3514001.30720403 3353625.47760974 499840.469020044 2145350.66668058 3557362.96056677 2609101.00652556 4733942.62706196 5037356.90044983 5233460.52918091 3477953.87998811 2726890.73905481 4309350.02291203 2023301.01979705 PA 52:3 30511455.4207061 13813245.9951637 28940989.7566682 17585100.3556492 12143999.5263884 14930008.0581455 24594918.3938745 24479617.2269308 28325397.2267321 25395566.1257957 8185720.48173201 23808881.0909002 34193489.8267839 26750702.1270749 27810650.6573826 31442826.9364431 25610282.5125747 25401729.8303906 30283020.5083094 29346026.3350178 17528300.9109645 PA 52:4 31808685.6438495 19194963.3801627 40187785.1384567 17875572.6968995 18514173.4136534 25724606.9973717 24951591.8043628 19364275.7118651 35653760.6259402 34373445.4975732 12233824.4878129 33664302.0917414 44703680.1871732 42018745.283799 31620775.7090196 38139985.7563681 31652744.0190235 32750169.8907972 48433397.3921667 37688152.1363342 19808825.8895243 TG 52:6 3590186.07409553 432631.886352463 7194614.50370775 2377289.73878557 915924.806655435 1430025.39783521 3241655.31031582 1595845.98334904 6493789.77836356 3793958.88888755 356983.914086765 9937805.93316177 29163571.3139361 15354055.9883605 8124627.74388035 10532637.5329061 10191611.2590533 7771952.54477177 34951092.0457569 11625864.5928259 4837894.17684091 TG 52:7 3405593.82516729 900003.456836154 667903.600889803 2273854.6198447 1542375.08108944 60847.1761420323 2740056.41319782 74722.7364316354 1613133.81041447 164647.592177233 688981.058175198 13932062.6784546 6607930.56755715 5749996.83293685 649819.05853133 1036010.19195861 1137178.01720138 1349434.03274306 10458569.8824894 5639100.96235784 3049700.96665256 TG 54:9 1817265.75929346 825250.537340659 79297.3420051384 1440536.42167527 649734.453402008 2452.153837387616 1270171.842126 2686.3741372514933 1139592.78966811 2961.8735208874846 319545.958585434 8294413.08516932 3499792.49590653 2800859.73608889 1583.6138448328372 228193.050929501 1334.1495757968444 229741.077428024 3535650.35429798 2016609.6212994 912407.463342624 TG 56:11 1604080.7854262 866667.707866054 334377.564724059 1707751.20110398 233549.927578005 1514.9536879462771 855149.179378963 102755.343728793 1265915.82532764 2391.335089283115 2446.279830231996 7651186.08844544 1563945.06336171 1357914.855165 3649.5481834953935 220920.903408762 1034.913277772927 2258.3194372300263 1678347.90593752 787653.176787396 732137.151969132 TG 57:2_1 3171991.6860989 4834687.48064668 7273372.53974404 2129070.84704493 1675786.66027479 2292251.03893968 2450137.67134299 2893977.70005699 5562620.81629216 4288053.29030801 1071298.43582736 2884084.34681912 5189849.86295578 2982563.2469804 5775266.83746079 5761653.24873014 6845090.17354725 4791055.63361746 4239089.48915973 6437986.88685359 3310290.76329861 TG 57:2_2 3606473.2515242 5525363.9488282 5992038.76828955 2960587.58225716 2462325.7161404 1893874.77242465 3908249.12194327 2778018.64356536 4663808.99198825 4153966.86897966 1334907.15821919 3353934.80854071 5494512.9901113 3943494.76629594 6245037.63566501 6791257.14777851 7025282.64218233 6799176.47246974 5516782.60843778 4630412.45664248 3517691.82313316 TG 58:12 3720291.96679739 5091412.89096282 1651327.29581192 4665331.96149426 373110.416516169 563430.116143186 3614299.54007612 1625822.04773255 6506797.77792133 218162.408378937 635698.176926971 15737150.6336205 3472553.87770746 2116054.21911632 2754204.72489987 2557672.55175311 2520967.08589081 2622691.37148615 2434398.34918243 1990821.56707236 4631279.66915663 TG 58:2 17653768.5382707 22452431.7044325 35366385.2982386 12086313.0436847 9966481.53233668 12087742.1474209 14048167.4755712 14647983.7520636 27458483.7092083 18229091.0520363 4520072.58485248 15863976.7525753 25573218.6893336 16654240.1403926 27606308.7138638 30383064.2658252 33873781.5750643 25193654.6178419 21433909.9350961 28935246.1812974 15389229.0213942 TG 58:8 24204448.4948774 34741890.7934663 25450491.1238918 13030152.186466 18195879.6021655 11261335.5012518 13556371.7883782 24139724.8556038 32364795.5048527 17019964.3616796 16632419.7779427 27189895.1343958 14705903.468005 19701970.4716351 20518904.9602723 16812678.835622 15541369.1381503 24004452.427216 10205704.163052 13030307.5474272 6694853.51438153 TG 60:2 1719118.60259955 7330491.98790948 6631530.34146119 1978861.28249762 955989.177327312 2071513.35102974 1473939.46322341 2296437.79429381 3899826.89782376 2231358.56190265 441270.716402736 1423537.00704452 2134776.83217379 1562249.98841168 4016283.39665581 3241525.98902432 5552536.76764576 3783325.99810475 1788087.94824932 3532298.96607633 2373174.37791349 TG 62:15 7298619.35472481 5992760.28892904 2014234.42081601 7892670.76823269 160484.753138325 153277.6953505 2979428.58965774 1567684.37297561 4772665.42227098 368.91798555539344 1142477.14207716 13135685.6009353 1520138.00231868 1368799.11717365 703046.224081904 871817.52259839 366703.499379438 749407.924451034 1108192.2692693 659336.96642558 2209151.71283392 HexCer 18:1;2O/16:0 6203067.44708984 32495558.5574368 17254715.9697534 2319314.11753231 1596994.55211381 3188970.76512316 5416077.40582891 10710351.9365083 59037572.4796566 1021623.88337237 3529262.08999322 64186868.4600753 8875138.12995304 4821031.02431811 2988470.20396871 4511210.59566735 3355508.51046347 5199988.5233568 19332697.0967881 44966081.4751319 7516974.14838159 HexCer 18:1;2O/22:0 10956473.2575402 11789179.3635086 15124098.5341347 4386242.72826492 2076985.05681983 7335877.52812482 5830515.41164623 19708243.834795 36343249.5178637 3140178.23103911 4489247.20862238 22017258.7886103 8258688.52345058 4931641.43780622 9767935.9053171 12840411.6779079 11992731.63873 7079468.25557307 14404773.2301072 26416351.7949859 10098195.5396556 HexCer 18:1;2O/24:0 5950966.55846815 7057376.29706886 7012761.68974468 2959823.00594019 1394261.8989142 3413011.6219309 3768921.80638355 6562965.12360565 13797666.7433093 1607097.90290109 2485101.19531344 9072127.63578985 2160550.37597683 2459410.40406861 3763580.11403681 4604041.83324449 4417413.79283303 3484723.35927287 5804953.24287177 7907270.7443291 4697990.52987844 Ketamine 15882164312.1967 9521917523.65435 8656179832.32518 16476217304.911 12362173662.9302 14686217148.7008 12231396708.4409 8627049088.62516 15515283260.6613 9060561959.74866 7593082944.81608 14456192655.6839 4330452819.55452 10795876986.022 11690728451.1841 11136158383.8495 11570915700.3705 9594939839.63384 15125667894.5361 15775124578.1838 14241400714.795 Norketamine 40628170.317815 71601295.9125984 104607003.085311 44946821.9090467 55795587.9896413 105263341.635304 65614557.1242458 53155742.46384 99326333.9145635 30770308.5561566 99693140.763311 81048970.4606737 164334399.742619 112346184.352473 91821815.7496212 59897446.9889648 88174344.8595409 81636426.7496717 91282974.0032426 89301459.3873609 90024236.3636241 Oleamide 5596673.49577256 3777880.75597526 1560388.33035242 3343929.84559452 1644077.34322567 2915752.34110916 5367367.38718694 2251791.2149383 6766034.02049252 1350602.38289031 2217476.65432978 3533617.39649614 1630761.00885866 2853492.25170569 3514509.77714857 5580517.13879257 5666633.598511 4517987.9890911 3841912.8956548 3488937.48534684 10841463.4496688 Xylazine 1929613742.78403 786681759.777728 773309734.167697 1533139082.9017 1202887118.31958 1438185564.62929 1355053666.97621 730998044.103935 1919260479.88744 1233592538.54165 691111063.643513 1806291075.30072 526127979.532071 1354063760.03933 1223632250.92841 1072417044.5463 1236223693.2944 1088828910.7396 1546524513.35092 2203507828.86115 1803912710.57632 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Neutral_masses Retention_time CE 18:2 665.61105 16.569 CE 20:3 674.60008 16.542 Cer 18:0;2O/24:1 649.63767 14.572 Cer 18:1;2O/23:0 635.6222 14.669 Cer 18:1;2O/24:0 649.63752 14.911 LPC 14:0-SN1 467.30123 1.01 LPC 15:0-SN1 481.31679 1.155 LPC 16:0-SN1 495.33232 1.352 LPC 16:1-SN1 493.31684 1.061 LPC 17:0-SN1 509.34824 1.603 LPC 17:1-SN1 507.3325 1.226 LPC 18:0-SN1 523.36346 1.919 LPC 18:1-SN1 521.34799 1.423 LPC 18:2-SN1 519.33218 1.139 LPC 19:0-SN1 537.37961 2.319 LPC 19:1-SN1 535.36387 1.682 LPC 20:1-SN1 549.37951 1.989 LPC 20:3-SN1 545.34808 1.25 LPC 20:4-SN1 543.33231 1.099 LPC 20:5-SN1 541.31692 0.938 LPC 22:5-SN1 569.34841 1.14 LPC 22:6-SN1 567.33242 1.045 LPC O-16:0 481.35334 1.592 LPC O-18:0 509.38454 2.304 LPE 18:1 479.30126 1.489 LPE 18:2 477.28543 1.188 LPE 22:6 525.28539 1.083 PC 15:0/15:0 705.5315 6.888 PC 16:0/16:0 733.56207 9.185 PC 16:0/16:1 731.54638 7.223 PC 16:0/17:1 745.56231 8.248 PC 16:0/17:2 743.54644 6.604 PC 17:0/17:0 761.59362 12.21 PC 17:0/17:1 759.5776 9.51 PC 17:1/17:1 757.56189 7.632 PC 17:1/17:2 755.5464 6.631 PC 17:2/17:2 753.53114 5.011 PC 17:0/18:1 773.59383 10.98 PC 17:0/18:2 771.57781 8.848 PC 17:0/18:3 769.56242 6.856 PC 18:0/18:0 789.62475 13.642 PC 18:0/18:1 787.60908 12.617 PC 18:1/18:1 785.59316 10.174 PC 18:1/18:2 783.5775 7.865 PC 18:2/18:2 781.56187 7.332 PC 18:2/18:3 779.54645 6.111 PC 18:3/18:3 777.53113 5.189 PC 18:0/19:2 799.60922 11.766 PC 18:1/19:2 797.59338 9.011 PC 18:2/19:2 795.5779 8.482 PC 19:2/18:3 793.56189 6.644 PC 19:2/18:4 791.54645 5.946 PC 19:0/19:1 815.63984 13.663 PC 19:1/19:1 813.62518 13.208 PC 19:1/19:2 811.60903 11.003 PC 19:2/19:2 809.59317 9.775 PC 18:0/20:5 807.57754 7.553 PC 18:1/20:5 805.56189 6.818 PC 18:2/20:5 803.54641 5.381 PC 19:0/20:4 823.60924 11.3 PC 19:0/20:5 821.5939 8.617 PC 19:1/20:5 819.57745 7.845 PC 20:2/20:2 837.62518 13.036 PC 20:2/20:3 835.60937 10.978 PC 20:3/20:3 833.59319 9.081 PC 20:3/20:4 831.57765 7.027 PC 20:4/20:4 829.562 5.707 PC 20:4/22:6 853.56218 5.392 PC 21:1/21:1 869.68752 14.385 PC 20:0/22:6 861.62489 12.086 PC 20:1/22:6 859.60905 9.18 PC 22:6/22:6 877.56277 5.052 PC O-32:0 719.58301 10.944 PC O-34:1 745.59843 11.196 PC O-34:2 743.58291 9.08 PC O-36:2 771.61408 12.107 PC O-36:3 769.59834 9.278 PC O-36:4 767.5834 8.734 PC O-36:5 765.56752 8.252 PC O-38:2 799.64548 13.632 PC O-38:4 795.61447 11.582 PC O-38:5 793.59936 11.032 PC O-38:6 791.58507 8.494 PC O-40:4 823.64522 13.54 PC O-40:6 819.6147 10.722 PC O-42:4 851.67732 14.117 PC O-42:5 849.66216 13.533 PE 18:2/18:2 739.51494 7.89 PE 19:2/19:2 767.54648 10.53 PE 20:3/20:3 791.54648 9.767 LPE 40:4 781.59879 13.713 SM 8:1;2O/24:0 674.53646 5.107 SM 8:1;2O/25:0 688.55224 5.873 SM 8:0;2O/26:0 704.58438 7.54 SM 8:1;2O/26:0 702.56754 6.721 SM 8:1;2O/26:1 700.55208 5.332 SM 8:1;2O/28:0 730.59885 9.056 SM 8:1;2O/28:1 728.58335 7.079 SM 8:1;2O/30:0 758.63028 12.077 SM 8:0;2O/32:0 788.67671 13.876 SM 8:1;2O/32:0 786.66141 13.641 SM 8:1;2O/32:1 784.64583 12.078 SM 8:1;2O/33:0 800.67718 13.955 SM 9:1;2O/32:1 798.66168 13.279 SM 8:1;2O/34:0 814.69274 14.24 SM 8:1;2O/34:1 812.67692 13.619 SM 8:1;2O/34:2 810.66146 12.568 SM 8:1;2O/34:4 806.63041 8.516 SM 8:1;2O/34:5 804.61466 7.014 TG 15:0/16:0/18:1 835.76259 16.545 TG 16:1/16:1/18:1 845.73866 15.833 TG 17:1/18:2/18:2 883.76282 16.021 TG 17:1/18:2/18:3 881.74638 15.744 TG 16:0/18:2/20:4_1 895.76284 16.066 TG 16:0/18:2/20:4_2 900.71824 16.066 TG 18:2/18:2/19:1 911.79319 16.334 TG 15:0/18:2/22:6 905.74606000000006 15.758 TG 18:1/18:2/20:1 927.82549 16.702 TG 18:0/18:1/20:4 930.76566 16.637 TG 18:0/18:2/20:4 923.79414 16.346 TG 18:1/18:1/20:4 928.74973 16.324 TG 16:0/18:1/22:6_1 921.77851 16.205 TG 16:0/18:1/22:6_2 926.73404 16.212 TG 18:1/18:1/22:6_1 925.80939 16.174 TG 18:2/18:2/20:4 924.71835 15.796 TG 17:0/18:2/22:6 933.77775 16.081 TG 17:1/18:2/22:6 931.76172 15.786 TG 18:1/18:1/22:6_2 947.79405 16.21 TG 18:1/18:2/22:6_1 945.77851 15.942 TG 18:1/18:2/22:6_2 950.73432 15.947 TG 18:1/20:4/22:6 969.77859 15.838 TG 20:1/20:4/22:6 997.80941 16.062 TG 18:1/22:6/22:6 993.77864 15.702 TG 18:2/22:6/22:6 996.71873 15.413 TG 20:4/22:6/22:6 1015.76312 15.305 CE 20:4 672.58454 16.375 CE 22:6 696.58444 16.195 DG 36:2 637.56477 13.782 DG 36:3 635.54901 13.233 FA 20:5 302.22455 1.114 LPC 20:0 537.41602 3.286 LPE 18:0 465.3221 2.346 LPE 20:4 501.2858 1.142 PA 48:2 868.69215 16.415 PA 48:3 866.67669 16.112 PA 48:4 864.66105 15.827 PA 49:4 878.67719 15.995 PA 50:2 896.72333 16.684 PA 50:3 894.70795 16.435 PA 50:4 892.69226 16.155 PA 50:5 890.67668 15.863 PA 50:6 888.66095 15.591 PA 52:2 924.75486 16.957 PA 52:3 922.73919 16.698 PA 52:4 920.72351 16.45 TG 52:6 872.68689 15.59 TG 52:7 870.67206 15.463 TG 54:9 894.67171 15.322 TG 56:11 913.7165 15.186 TG 57:2_1 945.87268 16.955 TG 57:2_2 945.87269 16.821 TG 58:12 944.68698 15.151 TG 58:2 959.88803 16.952 TG 58:8 952.7497 16.225 TG 60:2 987.91936 17.203 TG 62:15 989.74769 15.177 Ketamine 237.09193 0.629 Xylazine 220.10337 0.611 Norketamine 223.07641 0.65 HexCer 18:1;2O/16:0 699.56577 7.547 HexCer 18:1;2O/22:0 783.65871 13.876 HexCer 18:1;2O/24:0 811.69009 14.413 Oleamide 281.27186 2.122 METABOLITES_END #END