#METABOLOMICS WORKBENCH Lxu_20240905_024222 DATATRACK_ID:5168 STUDY_ID:ST003464 ANALYSIS_ID:AN005694 PROJECT_ID:PR002122 VERSION 1 CREATED_ON September 5, 2024, 6:55 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 heart to support understanding of early metabolic shift in ST:STUDY_TITLE presymptomatic sepsis patients. (Part9 mice heart 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 heart from mice model revealed early septic biomarkers in ST:STUDY_SUMMARY heart. 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 SA020913 Sample source:Heart | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-027-SA020913_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-027-SA020913_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0269 SA020994 Sample source:Heart | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-022-SA020994_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-022-SA020994_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0203 SA020966 Sample source:Heart | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-025-SA020966_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-025-SA020966_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0267 SA020980 Sample source:Heart | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-029-SA020980_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-029-SA020980_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0201 SA020952 Sample source:Heart | Group:Sham / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-021-SA020952_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-021-SA020952_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0271 SA021008 Sample source:Heart | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-019-SA021008_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-019-SA021008_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0199 SA020938 Sample source:Heart | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-020-SA020938_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-020-SA020938_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0273 SA021022 Sample source:Heart | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-017-SA021022_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-017-SA021022_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0274 SA021029 Sample source:Heart | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-013-SA021029_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-013-SA021029_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0268 SA020987 Sample source:Heart | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-031-SA020987_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-031-SA020987_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0197 SA020927 Sample source:Heart | Group:CLP (24h) / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-018-SA020927_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-018-SA020927_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0204 SA020973 Sample source:Heart | Group:CLP (24h) / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-024-SA020973_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-024-SA020973_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0202 SA020959 Sample source:Heart | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-026-SA020959_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-026-SA020959_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0198 SA020932 Sample source:Heart | Group:Sham / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-033-SA020932_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-033-SA020932_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0200 SA020945 Sample source:Heart | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-028-SA020945_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-028-SA020945_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0190 SA020892 Sample source:Heart | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-032-SA020892_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-032-SA020892_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0272 SA021015 Sample source:Heart | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-015-SA021015_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-015-SA021015_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0192 SA020899 Sample source:Heart | Group:CLP (24h) / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-010-SA020899_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-010-SA020899_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0189 SA020885 Sample source:Heart | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-034-SA020885_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-034-SA020885_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0193 SA020906 Sample source:Heart | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-012-SA020906_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-012-SA020906_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0270 SA021001 Sample source:Heart | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-011-SA021001_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-011-SA021001_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0196 SA020920 Sample source:Heart | Group:Sham / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-014-SA020920_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-014-SA020920_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:Heart | 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:Heart | 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:Heart | 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:Heart | 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:Heart | 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:Heart | 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:Heart | 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 Heart #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 ST003464_AN005694_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 SA020885 SA020892 SA020899 SA020906 SA020913 SA020920 SA020927 SA020932 SA020938 SA020945 SA020952 SA020959 SA020966 SA020973 SA020980 SA020987 SA020994 SA021001 SA021008 SA021015 SA021022 SA021029 Factors Sample source:Heart | Group:CLP (24h) / 13C-Serin Sample source:Heart | Group:CLP (24h) / 13C-Serin Sample source:Heart | Group:CLP (24h) / Vehicle Sample source:Heart | Group:Sham / 13C-Serin Sample source:Heart | Group:Sham / 13C-Serin Sample source:Heart | Group:Sham / Vehicle Sample source:Heart | Group:CLP (24h) / Vehicle Sample source:Heart | Group:Sham / Vehicle Sample source:Heart | Group:CLP (24h) / 13C-Serin Sample source:Heart | Group:CLP (24h) / 13C-Serin Sample source:Heart | Group:Sham / Vehicle Sample source:Heart | Group:Sham / 13C-Serin Sample source:Heart | Group:Sham / 13C-Serin Sample source:Heart | Group:CLP (24h) / Vehicle Sample source:Heart | Group:CLP (24h) / 12C-Serin Sample source:Heart | Group:CLP (24h) / 12C-Serin Sample source:Heart | Group:Sham / 12C-Serin Sample source:Heart | Group:Sham / 12C-Serin Sample source:Heart | Group:Sham / 12C-Serin Sample source:Heart | Group:Sham / 12C-Serin Sample source:Heart | Group:CLP (24h) / 12C-Serin Sample source:Heart | Group:CLP (24h) / 12C-Serin CL 72:9 922886.912106858 1895457.79180879 1402305.58616847 1429597.220393 1432013.67615239 632688.872101078 1535982.85956628 1162890.52926587 2155780.23245392 1187423.61653114 1284008.13207456 924846.148456829 1376963.20612584 1137828.11767126 1167253.07040218 1148012.97132747 1087989.25394658 2168152.55701784 1615554.33168389 2072645.86363844 1358015.7866113 1381418.18111774 PI 36:2 1137249.81238961 487865.132698468 510846.917113953 615554.108067452 322587.782064917 60498.9355385575 566899.66610478 524449.262908107 876681.202684248 352106.882206725 29949.498573321802 215549.49598747 113390.369462236 1339667.92161545 1817494.93276882 2339954.69340336 186660.076183339 92486.9401279205 188164.113388921 214586.597803778 2740606.67310493 1149489.98713945 PI 36:4 1697187.57320574 595355.354127909 2244152.16921646 583224.947139805 421082.048038746 659026.12911064 2131391.82395275 808935.065028791 967268.759095262 1339331.82448775 382141.938597367 500221.642373622 449090.751756862 1319871.71153262 1789133.63885523 3231631.12515242 526165.726572921 335365.30504329 568891.74227317 174639.398916371 3221273.28857783 1981032.98933178 PC 44:11 1681988.97034413 1582490.07548909 1367349.62556875 1293205.22659342 1445561.2164319 758489.121596618 1844321.80341989 1851412.73155793 1503275.70524286 1673244.29108661 1544656.19993519 1299725.62003702 1678593.0806352 1387213.44189785 1696542.31480257 1845513.66634829 1572342.23688654 1442492.30624387 1493677.22899853 882751.634173634 1578195.52081075 1625199.04624194 PE O 38:4_1 3451760.09337728 5592003.11680473 2314784.68884609 3942433.40273313 1573344.01527365 3111235.06025861 4114056.64904468 5102271.88179928 3205867.86079655 3988327.73635895 2390578.22757671 4694447.11880874 5849194.10746028 1164398.88565102 3010848.21144006 2397692.56920244 6476269.21517504 3784413.27665889 2956724.35043623 2542566.47874611 2303895.18274741 4197008.34994712 PE O 38:5 10450565482.5849 5575874861.52043 6158471064.31877 6373606674.93549 7141540279.03878 3894162655.50518 7829390288.35413 9973964536.00018 5466706192.56752 7648195185.69951 7549588906.53704 10654743299.6289 6394450049.60319 7045894350.08087 9230908984.35051 10969294919.3398 14336425670.0534 6173092986.55786 12097835375.1913 5143288024.06805 8664941349.26595 12838493208.4236 CL 16:0/18:2/18:1/18:2 2446.4869786284476 219108.450452494 31828.4850779071 111748.791075583 148930.121394498 1096.3962636277756 3816.230728740781 30388.2089596384 258715.249458588 127042.766818077 110379.828790369 35719.6179866947 152.04903214547105 71220.07868388 183210.284843588 221684.412903812 165439.891334873 343475.960224656 331350.94860277 281324.790548967 153575.157971889 188240.235947934 CL 14:0/18:2/18:2/18:2 1997.270172392617 166251.422102882 23565.4133297871 128921.035655497 135996.445542854 3153.0152017693554 107594.309060737 126615.247496657 174044.759890466 122425.776199876 116334.115849153 101406.693333684 95471.2193939481 101123.518125472 51649.9871094141 83050.4696165375 123266.79850335 190587.010460726 144868.269637985 214738.047593503 90189.9377893825 32172.4953663672 CL 16:0/18:2/18:2/18:2 351951.649577464 1157609.45076069 631203.680856818 790688.69157329 863676.108714146 362324.134433992 667105.339280491 582740.679725508 1048215.28902577 773325.092697601 837561.014582273 730909.431985717 557258.368360497 626671.336294148 825161.476046097 898637.273962541 1092818.5599846 1299863.91586469 1237585.90830584 1437140.173901 942681.408077709 937586.487259406 CL 18:1/18:2/18:1/18:2 1425584.32777616 10124050.9231884 6579953.40620757 5128962.88054547 5805455.59848484 2169796.0237093 4836729.43819535 3492945.28803956 8343544.33420061 5145060.32530476 5391779.97076142 3892555.99741411 3587448.03721099 5526856.0262314 4674762.17740628 5256369.87297226 6394848.83726884 8334139.25247314 6612311.36998128 7705152.85034778 5398780.24463724 4791149.09591521 CL 16:1/18:2/18:2/18:2 4634814.88352644 12605372.0961245 6143754.9342755 9351388.68310959 8594848.9411118 3696915.17525612 8963147.69686101 8753984.03648394 13123459.1996408 8181184.11549811 9390401.71490603 9104521.74578304 6486403.10103103 9259350.87353882 7697989.93875876 7935417.76162794 9770048.0280324 15718926.7637256 12414006.4947615 16557311.8219395 9015733.35875162 10256634.0362442 CL 18:0/20:3/18:2/18:2 167163.697551333 1107998.04099516 885413.946960223 559892.891073096 671912.053432681 229173.267548419 508334.013837942 386216.852256701 972436.385412375 524259.906413657 570889.907217872 251308.784634402 593962.773993415 511713.595956437 396457.408453204 518018.110847126 538529.02944968 859369.020886919 583267.084172125 871897.982983013 523500.767629391 413455.091539636 CL 18:1/20:3/18:2/18:2 1992130.641504 6333521.62766169 5153534.46768133 4285630.35873691 4756319.9100621 1778191.57280801 4446032.84399464 2997240.03304535 7455559.72689534 3705031.38583617 3846566.31176756 2556206.22602832 3821634.89163077 3617806.58303916 2805351.48677655 3193953.18839021 3137193.93902479 6197437.14180022 4441413.88292236 5493906.28983852 3399901.65129579 2757712.4734575 CL 18:2/18:2/18:2/20:3 7335199.10220261 25177233.0372734 12470341.5644623 15604327.4114576 11699330.2936341 5268764.24807541 14858435.6680918 12016374.3317542 21411274.1871547 12776912.4197158 15108257.0085952 10220466.35327 11226585.3461942 14502022.7737411 12078495.6497836 12223193.9695717 11687401.3538798 26837274.5183988 15373250.5416472 20205294.2435073 11761460.0454487 9323062.64052749 CL 18:2/18:2/18:2/20:4 894545.146208774 2255111.15510342 1539796.14012407 1745233.02282363 1673095.45288478 698043.682501445 1732648.15000244 973702.817930842 2196252.55415617 1534447.05126752 1457345.07550055 1001506.86849145 1369909.83932502 1533591.63332223 1171424.62248002 904915.776760812 1285816.11042601 2042145.41199358 1449181.08179256 1525183.54426835 1174884.23800059 1261345.5208515 CL 18:1/18:2/18:2/22:6 769940.381000026 2402601.96814594 1425044.90892181 1394155.42380975 1794714.48223278 666481.058339471 1056186.20299117 1040034.37948006 1705716.07580821 1367305.15176936 1732623.59350481 1042185.57902741 1158481.26981353 1373932.920123 1035770.70996887 1010573.09494405 1417123.89468364 1766183.51600779 1298357.71427028 1510943.32454123 1076107.0975683 934884.598930504 CL 18:2/18:2/18:2/22:6 5124625.13095661 13277715.3237155 8436974.22676903 7907187.73748105 8751534.13938333 3994540.83127444 6925576.80725973 5713210.21079011 10041616.3031947 7131607.77516802 7976533.66288182 5614214.59330182 6669989.79628454 7665725.07716649 5771071.26310677 6151566.85946187 6499268.88661194 11591784.090302 7718631.22694574 7914740.82739936 6034767.95143645 5289499.70377363 Oleic acid 399946.57367263 90137.8564338564 3468.6474871134483 1143676.55939005 1653572.87779432 26503.6886599041 702120.212206716 1914462.90855644 128944.980219524 332879.515640397 501280.675566299 1030795.35940938 247502.335211933 703139.179763236 1946596.89401243 2498966.74186494 1172985.81019591 40114.3619922988 1093148.78755271 372699.55534341 2528051.89969314 1293520.31994285 Arachidonic acid 2776452.10632308 2286479.07675194 2352124.81942903 2350817.4264197 3918905.88432231 1560889.49162034 3626730.23336343 3422831.21649686 2004459.44295309 3507588.62834857 3186776.97479729 2879482.85028023 2480445.8396049 2440917.52986588 2819718.35778146 2947570.86204143 3833111.21844571 2277088.50132948 3591658.17338577 1643590.28221203 3583916.60405568 3305795.83160063 Docosahexaenoic Acid 5684998.21585223 4948966.80805749 6050077.65494603 7092328.15805326 10732536.7553495 3726172.6291626 10580428.2824677 10134935.4073586 4531434.53715245 11181841.7898442 10043377.7768532 4940166.50005431 5674949.78419875 4432105.74318966 6036323.95718966 5848316.17185618 9137176.97304046 5250933.09868408 8229277.81543199 3658456.574323 7877032.8668665 6558936.49330322 LPE 16:0 335154100.15596 218077739.219923 269382429.168118 234177757.81994 286731204.875683 179095789.051862 328465035.141823 419990598.710629 202915343.408506 313348747.530458 314348005.036624 337183425.98779 249245054.770022 236147314.123108 390113209.795357 444655242.982477 414779430.334815 265213411.485148 475437379.392547 202690805.761864 423035728.177357 439304390.16516 LPE 22:4 2084951.16821328 1226758.98191255 1622494.93845907 1504054.18991962 1826307.43542721 892484.966713125 1728716.74535808 2332558.2222044 643543.578261474 2077513.7846737 1391931.88799477 1960509.82605891 1398524.92757274 1406604.89891112 2119358.85701361 2509753.84964737 2742694.79280715 1622497.46472086 2166219.82407772 1152664.01634108 2448159.72783153 2470400.33477836 PE 17:0/17:1 46942408.1374352 30139860.4436293 24782639.3877198 37890327.5050841 36678464.3137834 18919345.6508341 35176628.4517849 41481959.8656754 28177610.8770545 32079856.406497 37776619.601062 47943003.2892271 28003643.9550355 36883903.2487545 45288241.5609094 52464674.8576548 53987622.3489203 36241303.5877458 62398179.0763658 31178647.9636181 40369747.091614 50527167.0196459 PE 18:0/18:1 106894931.514977 93347321.0915166 62993983.1885177 93650990.6469111 111372059.410803 44644945.2907685 108493099.848556 113809053.677908 83825522.837446 79316936.8105555 71062406.3760983 103058966.60109 67702297.565108 103646136.658397 105859660.928446 134909165.717825 142021469.472928 57690156.074535 111465575.601015 97702414.539294 122581008.586368 121569422.031911 PE 18:0/20:1 4417273.31692845 3323642.19320638 2352326.50058616 3136001.14515346 2237136.99517626 1540560.37370899 3012167.69457808 1588504.72973865 3352787.3488262 2741457.175602 3197680.27059296 2578290.63044831 2732198.40247686 2519131.17626901 3297459.3942381 4345027.88958494 4597347.27675474 5489788.17384493 6495478.61110777 4048821.95760758 4013502.31466205 3788236.20889124 PE 17:1/17:2 4321240.26351502 1045180.34564496 1473456.03690478 2126349.53535425 1579655.20806416 1685136.34208087 2545104.38353525 2226109.70032475 2106753.29970212 2076996.6261965 3057653.44241625 6258338.02050429 1314349.37435131 3084697.94344413 5940331.77750892 8614227.53944431 5011353.78684783 2217776.4364344 5674729.40829176 2249718.0123317 4637714.06876948 8004972.71876369 PE 18:2/19:2 41402436.3936511 29900560.9062351 25857321.7083118 35677997.0251889 30065288.301591 15223177.6597496 34189761.8121107 32393748.2891234 27361267.4519168 30090097.5036196 29415893.5602392 30608004.5217813 29686954.8168327 34675290.6461082 37732493.1232716 39879480.8246744 35144133.4979965 30093117.1466615 53351089.6675224 20931178.4906624 38484801.884976 36561296.5207879 PE 20:2/20:2 69553477.2449976 49017755.9702466 48341284.1119378 45449896.1045532 54597567.6937015 29736858.7806756 54474565.8465564 58524088.8831215 44430994.1378073 51996011.8182529 47509471.2744391 45949439.0572997 55572077.6241655 46703650.723366 53934477.5244031 54222920.6631839 60626931.3442315 50319459.0606186 63671131.6419362 36463903.5187792 51889925.531065 66521819.3877403 PE 18:3/18:3 1121492.56912519 1868734.08277516 2223345.9507636 723911.524089973 2051216.45383653 923165.148120156 2593993.4223533 2032676.22277093 2211418.98234861 2695611.93456315 2403079.4028599 1489398.68439159 2125941.10872137 942898.646358007 1168491.24522534 1236877.9762404 2712989.77221909 1664164.49866706 2388029.10982995 1317209.16431736 1622557.48686255 1605542.73035012 PE 20:1/22:6 119552920.55883 93892935.6086005 97936597.2384742 77781478.6418396 80294346.6947478 51114785.4183448 107825492.870315 100282734.397988 101185142.304082 92272201.9443935 92946392.0954878 76497719.4242595 100824238.561365 74093946.745169193 104329648.552901 115113191.278375 133108201.511935 114617135.97356 135372770.493544 66376373.7853021 115274121.258109 113284413.890025 PC 17:2/22:6 13322225.6169689 8730055.15854253 10907218.13341 9257096.51000126 12353740.9885548 4583698.21946127 11763921.3264019 11119783.2192451 9342566.80768447 10905955.1111198 11515850.1852782 11161870.060296 8069187.72146008 9492108.20379656 11640951.2487495 11480175.0376749 23014926.0245337 9398804.87477307 10935329.8512164 6607018.81871031 11107869.8651024 12177508.5687596 PE 22:6/22:6 3700901.73568203 4572129.17924225 5494526.77668394 1616459.85054209 4376814.15622976 1243966.37239564 4604922.76121362 2606712.21876617 5743878.27835556 4673530.15101054 4094993.21135383 2315467.63452955 3574829.91628269 2582803.29042812 1452920.76648231 2848394.96186308 3853574.28513908 2066253.52353151 3502462.00662044 1643788.50752268 2828882.52617973 1793563.49889752 PC O-36:7_1 100285293.996536 77568072.71256 75379640.052886 78242921.7894186 75102724.0927063 39968667.9940404 104873500.764804 98181389.3071408 73634131.744160593 72776193.1276685 72679138.0596348 73123054.9804315 74679314.6093739 86868188.8293829 85691413.1592254 96796921.59471 101508437.554091 74700837.2290905 111761922.175282 52417798.1049815 76961688.3233011 94810002.0925017 PE O-16:1/18:1 21037766.5574688 17028411.6906226 12884273.666101 19286447.9152366 17836505.132129 9791993.84436801 19161668.6292697 18869751.6927409 16688518.4853613 17785767.6787342 15414541.5573686 22764377.8021736 12669399.1968279 19690670.6226334 17509969.4360347 24645692.2439619 23717193.4696361 17490461.8730701 24865763.7962765 14414063.9431279 17063760.9624969 22616764.9396451 PE O-20:1/18:2 14055577.7474299 13239850.1992125 10137174.5867828 11994512.9053803 12040975.0724009 6053902.29537741 13994694.2531393 13205090.6958314 12175826.6643824 10387347.8190093 8208924.24072439 8338040.34859899 12019563.0301621 11398858.9032942 9884482.63205317 8857874.04455227 11886310.0067704 13357138.8987674 12294732.5998582 9481061.23232034 10099468.1041696 14662080.0360691 PE O-18:3/18:2 14393973.7290708 14407167.2241657 17199107.5690052 14222941.7168649 12436906.0685595 7530814.78336153 21681445.2653935 21627360.8174874 10648577.864511801 18125520.1156807 14575070.0190712 17001943.8173518 14006328.8604374 13149552.7387351 19076796.7091729 20810531.7354152 21892373.4259478 16690256.2945624 21195174.0239598 11248436.9107238 22885976.5801603 26262965.0499146 PE O-17:1/20:4 3276714.15783188 1864861.89651983 1328109.54490742 1956978.95100623 2025810.05819539 920328.848784368 2116227.36084581 2195469.4039454 2231086.64624817 1824315.33248994 1706673.21439083 1855696.03501983 1443138.53353405 1930855.58812954 1817556.45051715 2168252.94670405 2190835.83365849 1990403.86365591 2129477.41707216 1389984.77887007 2137233.73147635 2384154.63869038 PE O-18:1/20:4 204009091.794693 183651793.161149 143865212.980922 159412896.85854 165200685.63964 85165966.8601624 175928463.170681 161566897.774339 149786392.820638 147639695.787223 136144088.715602 131770779.839872 149797158.087485 153079951.272829 146714113.607864 158729978.918534 168064300.932687 162493567.285292 173979731.616777 124917474.636341 147886336.980965 180117616.870457 PE O-20:1/20:4 27412799.1225742 25388081.0654775 21263548.4951717 16398616.6350309 22665380.3796226 9266621.99289448 19124641.0662604 16820063.0433569 22136977.8954935 15676637.7209067 14467379.4668699 19180005.1846093 10867416.2494735 18965175.823593 15222282.3273336 16683658.1719596 17646204.3728354 21078351.819181498 20005629.7486197 16198436.6202136 14797571.2841617 18363860.2477972 PE O-16:1/22:5 66785511.1136548 43121761.2224463 38768526.8024713 40590672.963491 70336120.0749729 22890652.9603953 42339876.4885781 43716596.6306448 33864634.9118335 44013596.0668043 30991153.750792 37688358.3893986 35691150.4497178 39439788.5974866 41906159.5575763 45547842.6307205 45535373.1969534 39475904.931725 46179374.1433512 25465990.014691 44824297.5071997 52393379.9327901 PE O-18:1/22:5 95744148.1752679 87219392.9919102 74128244.4937448 73322814.5122436 53318769.8917213 45589918.8601741 78605205.1321357 74781062.0739047 67436678.6392415 64193917.3829516 60573689.1348304 81638881.9200484 75424218.1576184 79474298.4835542 84177961.4890475 81114881.213809907 96849258.2859736 85746809.4888354 77167591.2474118 56357425.1498301 69833420.5769162 98677709.5336019 PE O-18:2/22:5 116732813.233488 62974307.3758033 62594268.3842248 68774223.0829795 77567894.1032828 43830122.6490116 78198755.5389129 92511494.7886918 56652588.990133 64952914.8760352 66442658.0483017 95593720.3693719 67786361.622838 75209183.999297 85641322.312246 93084566.6912948 103546949.591712 64077016.7942746 7822126.64043551 47275024.6571228 80522093.7801333 123727041.641602 PE O-20:1/22:6 112284155.077215 124480655.404696 114347114.799465 93248562.7793098 101506267.684749 54436612.2646362 111181192.1111 96950541.7803636 105258206.323735 80074244.2145755 78771211.7449653 56602827.3512447 102252499.540199 80909784.0424082 74194378.0403326 71152191.7925167 83760851.432742 101687761.870665 99297144.5691224 76483915.0350107 66676781.9690493 88241159.1724506 PG 16:0/18:1 68296775.6202859 59984253.7959732 70499098.9174006 55342952.2628 72541075.0872739 38693865.425396 73912942.007593 81536737.441683 62530182.766632 76186717.1633677 79283059.0340226 67632160.5156175 67571439.3607962 55063551.7878443 62247769.1052117 73411326.7997302 98126057.9107582 67537322.4293374 97003330.4832865 60733802.0036242 70253273.2928787 73969822.7141337 PG 18:0/18:1 7963513.40980421 5209189.82194588 4894364.35148683 5993231.70099293 5153157.12628633 3251612.37034694 5530900.48165464 6319254.03804229 5310131.52211765 5991309.874199 4412275.56311728 4162669.96376396 5108507.87588348 5712297.05689829 7676797.09937014 9285092.07914241 6480614.76938398 4090964.68392207 5164025.63687784 3737492.40868185 7673507.09084321 6374378.39633137 PG 16:0/18:2 46650497.7732969 30606610.4736479 39846825.5466761 35331544.8612733 39760020.4077033 26656858.4761201 57032604.007944 56076144.0602685 39695380.4792472 45879456.6082628 46971580.4824731 48530096.5728871 30724882.4120886 29062843.0915849 42776514.5913177 55493452.4139054 65560331.8299447 46713199.5741132 69052871.6661932 32134044.5544329 43389104.7083726 51295428.6931848 PG 18:1/18:2 32205775.3870569 12728937.9044675 39559314.7064481 16536231.5655493 23064283.6370109 32398132.5657125 54774648.9871736 35239480.9312818 12953209.7181968 22921475.5577486 35262500.1971573 39082895.0370165 25590610.9401431 26622780.9893561 43602010.4035305 56536482.5142094 30122905.7882124 23379492.76901 45922878.3895959 17971423.0294936 37428775.9963192 58859418.2903278 PG 16:0/20:4 353688.120774196 547876.432303839 775688.587010275 311851.106548104 658081.930133762 140687.685607172 737576.860712045 821930.067865334 622390.56961225 856567.752675949 553784.234401985 514541.597275202 508177.065130326 511356.909847585 509232.7437258 740254.669885228 982321.992637186 636147.845615808 661348.033798128 426454.654762327 687324.534107006 555261.879908582 PG 18:2/18:2 29906473.0461506 73456445.8190168 67546900.6450983 19798948.0061297 34480736.024341 22827118.7210045 67616020.6746736 35666338.5397023 67281492.7825891 67504282.9126293 44355908.3556848 31318211.3586114 54395453.7562434 18510775.7611724 25959749.4889098 26022354.1868461 49821041.7002441 41121418.0881081 42611645.8923645 24418885.8741573 31310140.9324469 42663750.4110218 PG 18:2/22:6 8783640.66821773 5535380.96027294 5827285.83505996 4000627.69775098 4104063.32230235 3118899.37069039 11915139.7206287 9985699.31295192 5080037.36945672 9277222.46229245 4556933.17228463 5845278.38954556 6530458.49309822 4268249.22938954 4254372.47669232 6211080.39259803 6259704.99588056 6873968.17858349 5142876.43784518 3831860.76739882 7126852.93127491 3016765.55344042 PI 16:0/18:2 3933551.73567821 2399791.71124973 3997995.14381991 2258354.44546233 2247649.53602405 2374093.54285802 3876135.16283484 2990237.95137872 2698172.52612928 2937122.32744499 4259379.94318236 2603128.33580764 2138220.34641068 2483751.10459256 3431413.96783382 4174054.15619396 3390497.30584647 3574545.60045958 4816717.06315229 2848556.55675823 3124957.27049719 2768595.86508116 PI 18:0/18:2 49364219.1919472 34261992.394448 26512256.3942023 40515223.8085436 23277159.4511145 27256441.7819699 28854853.5689732 22192934.2256241 23975564.6687372 19457370.5230158 32517985.5453353 23917071.664545 25711166.0212651 24212855.2748672 27531109.5780628 48712135.7169893 41308167.974463 38408871.7787802 36541274.9389531 27128662.9446209 22141551.7813155 30097583.3025493 PI 18:0/20:3 10716882.6106394 8095973.60544363 9192457.62899082 8847445.64925585 4871589.78144607 4398804.27697382 7104074.90300889 6626983.54833612 10700754.6491128 6291137.346514 9213757.52139019 6552634.90803343 5049697.95106157 4589895.06582849 7523750.78890693 9177405.76419176 10986912.8023486 14911159.0992869 13786151.004578 12625691.5831459 6431055.1794146 6210711.11797072 PI 16:0/20:4 11119604.7363982 14748026.8553293 15545791.6362161 8314476.71698809 12498256.2525249 7461404.06573184 14370292.339005 11881676.0365133 14623916.9779332 13058910.0656179 14737225.139854 11505847.2032452 11504352.6963228 8563538.49779277 12168581.5401291 13000203.6202161 17643131.2788836 17186717.3551132 22019937.8520594 12449543.6655924 11297261.6845829 13497530.7171971 PI 18:0/20:4 503067420.007305 417709945.350261 361426559.695385 434692226.219521 459123262.724838 232151614.339298 431281680.313846 417660669.089922 408909901.420946 383464135.063065 449383554.874122 370382985.174777 365482669.400743 367641972.894578 375227670.225585 426500772.50189 499372003.063398 588300185.696701 578431775.757949 472231497.45946 373676670.158599 370152883.856552 PI 18:1/20:4 45687640.0224592 40358388.6687514 38445195.1736113 21088759.2691785 20237170.5108439 12754300.1654488 30622850.6152621 24616257.3393412 38266073.1769304 28686671.4547381 22947683.0467203 26869354.508519 18596732.5120319 30631908.4584748 33559595.9878433 40532554.6724299 30491309.2511964 27840995.6932083 32866675.4313261 21072925.4928843 37025206.5816445 41708843.0045712 PI 16:0/22:6 2511933.04761915 9194994.53147492 11631919.0363617 1657596.28895715 4035137.853597 2907888.45152198 8113583.15013253 2988329.29376319 7129638.74304168 9578065.25341087 4163410.43443567 2660834.57277303 5440905.75503775 2060435.35583755 2755714.07007201 2536807.08538292 5779274.72907962 6705603.81260133 5622116.55500123 3369944.8521147 2708458.98178815 3087260.66698286 PI 18:2/20:4 1808082.27727404 1999687.55547214 2346048.84782292 658435.088872958 729604.867149255 764985.582348865 1452934.45780379 803468.237601741 1772040.03230492 1295610.18010568 854610.511632775 895412.162098953 940994.714410834 1419674.14849304 1494509.4875347 2228495.13130596 1173044.94266572 946070.901338708 1343710.44263047 691806.452934031 2174032.92392872 2324707.12592465 PS 18:0/20:3 1739864.58557294 2231759.42173566 1886591.40256256 1879429.80158745 1175448.34887807 331773.443742188 1680894.91224581 1469779.28399 2352067.56007872 1615070.78097743 2308393.07980437 647356.604008582 614076.279583687 1774463.9499839 1323647.46774784 2092021.90738435 2185215.16808585 2398780.7138885 2405673.26171438 2768398.31796404 1566212.11157218 816249.5816743 PS 19:2/19:2 13626377.0411709 17526767.4853485 15463616.2833811 11903341.949126 13902755.4325101 7473422.75439174 13814959.9836559 14855006.6390368 16410021.2469623 11783864.8885275 11861141.2426219 11584122.6495842 8891527.02652478 12560174.4554046 9581274.14332472 12025701.8859974 10731285.8907454 14200596.0164758 11570518.8232969 12819317.5568111 13349815.9582153 7821820.59221733 SL 17:0;O/16:0;O 902917.285418959 521272.585106962 392053.730125826 648712.985572544 907295.145782452 139275.534287463 626689.015527525 672326.59992244 599799.633122275 887402.498246097 537852.379258823 736776.626857478 351101.764960421 591698.890025392 840216.645294855 1067654.57027228 948090.388675619 681015.430828793 1202736.78969213 411425.320703716 1175632.05627731 866612.629899714 HBMP 16:0_18:2_18:1 1136299.97369352 622226.82049607 375850.216641318 791786.418129442 446249.514396918 319541.587548892 528253.780083811 621319.581598684 483620.921640354 521349.537491339 502248.938787613 468527.66116006 469918.298797076 749044.049417668 980923.105415763 1018255.840335 623635.806394679 680470.231549438 808633.35094577 676974.966067127 1126939.28111421 1292959.98515681 HBMP 18:2_18:2_16:0 1134632.75484005 463391.428164794 305404.539350704 930802.696314386 386485.041543752 418298.688713733 532252.488250977 857910.141702517 337100.211915726 354991.249820472 301066.829706736 600880.364035673 217048.220301127 761563.691151439 1373921.11418118 1250834.62334743 413835.663785127 547875.346859704 68176.4249676768 442678.68543782 1443369.90213464 949604.835571851 MLCL 18:2_18:2_18:2_1 14872510.3316575 31296436.0042963 20194175.8891597 23493993.7274124 25404753.4711139 6013948.27922264 27317712.8924346 21258671.4883435 28674339.8232352 17715563.45144 20775310.3664682 15457364.8920673 15988694.6740225 15800031.7190107 19006138.3674446 23269487.7012478 22568485.7681057 34847398.2006793 28692051.9425521 27744352.8300995 30419454.4012018 14041913.6333023 ST 27:1;O;S 676337.423282745 867333.173868572 679230.016839609 904112.464446505 1228857.09406846 512619.090729296 715544.56810942 1084883.37744986 420770.17017637 696733.652514414 517532.947872492 886770.279206905 878135.096914547 646130.987646829 577860.382618519 618263.279294821 854265.115268262 671788.57786327 788594.575775411 574167.48870307 707925.691794562 837137.407772486 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Neutral_masses Retention_time CL 16:0/18:2/18:1/18:2 1426.9893 15.638 CL 14:0/18:2/18:2/18:2 1396.93893 15.12 CL 16:0/18:2/18:2/18:2 1424.97165 15.406 CL 18:1/18:2/18:1/18:2 1453.00304 15.643 CL 16:1/18:2/18:2/18:2 1422.95677 15.165 CL 18:0/20:3/18:2/18:2 1479.01804 15.68 CL 18:1/20:3/18:2/18:2 1477.00293 15.46 CL 18:2/18:2/18:2/20:3 1474.98741 15.264 CL 18:2/18:2/18:2/20:4 1472.97073 15.139 CL 18:1/18:2/18:2/22:6 1498.98483 15.27 CL 18:2/18:2/18:2/22:6 1496.97206 15.042 Oleic acid 282.25577 3.134 Arachidonic acid 304.24018 2.195 Docosahexaenoic Acid 328.24019 2.017 LPE 16:0 453.28542 1.398 LPE 22:4 529.31669 1.356 PE 17:0/17:1 717.53053 10.087 PE 18:0/18:1 745.56191 13.171 PE 18:0/20:1 773.59334 13.793 PE 17:1/17:2 713.49975 6.348 PE 18:2/19:2 753.53043 9.011 PE 20:2/20:2 795.57744 12.679 PE 18:3/18:3 735.4842 5.477 PE 20:1/22:6 817.56096 9.753 PC 17:2/22:6 815.54603 7.788 PE 22:6/22:6 835.51505 5.318 PC O-36:7_1 761.53608 9.495 PE O-16:1/18:1 701.53596 11.599 PE O-20:1/18:2 755.58313 13.683 PE O-18:3/18:2 723.52072 7.703 PE O-17:1/20:4 737.53577 10.266 PE O-18:1/20:4 751.55147 11.824 PE O-20:1/20:4 779.58269 13.578 PE O-16:1/22:5 749.53562 9.954 PE O-18:1/22:5 777.56712 11.969 PE O-18:2/22:5 775.54872 8.822 PE O-20:1/22:6 803.58269 13.39 PG 16:0/18:1 748.52359 7.432 PG 18:0/18:1 776.55636 9.803 PG 16:0/18:2 746.50951 6.123 PG 18:1/18:2 772.52473 5.291 PG 16:0/20:4 770.5093 5.895 PG 18:2/18:2 770.50956 5.151 PG 18:2/22:6 818.50922 4.027 PI 16:0/18:2 834.52527 5.676 PI 18:0/18:2 862.55653 7.458 PI 18:0/20:3 888.57192 8.037 PI 16:0/20:4 858.52573 5.487 PI 18:0/20:4 886.55659 7.206 PI 18:1/20:4 884.5405 5.652 PI 16:0/22:6 882.52549 5.141 PI 18:2/20:4 882.52509 4.643 PS 18:0/20:3 813.54845 8.342 PS 19:2/19:2 811.53595 7.451 CL 72:9 1446.9566 14.989 PI 36:2 862.55694 7.186 PI 36:4 858.52489 4.793 PC 44:11 925.58219 5.458 PE O 38:4_1 753.56729 11.419 PE O 38:5 751.55158 9.446 SL 17:0;O/16:0;O 605.46908 4.078 HBMP 16:0_18:2_18:1 1010.75451 14.573 HBMP 18:2_18:2_16:0 1008.73879 14.258 MLCL 18:2_18:2_18:2_1 1186.74162 13.205 ST 27:1;O;S 466.31148 2.659 METABOLITES_END #END