#METABOLOMICS WORKBENCH vanvlietphd_20240605_093833 DATATRACK_ID:4903 STUDY_ID:ST003254 ANALYSIS_ID:AN005334 PROJECT_ID:PR002020 VERSION 1 CREATED_ON June 11, 2024, 2:41 pm #PROJECT PR:PROJECT_TITLE Analysis of Pasture-Fed vs Grain-Fed Meat in North American Ruminants PR:PROJECT_SUMMARY The goal of this work was to compare meat metabolomes (pectoralis profundus) of PR:PROJECT_SUMMARY Black Angus cattle from two commercial US beef finishing systems PR:PROJECT_SUMMARY (pasture-finished on Western U.S. rangeland; n=18 and grain-finished in a PR:PROJECT_SUMMARY Midwest U.S. feedlot; n=18). All analyzed samples (pasture-finished and PR:PROJECT_SUMMARY grain-finished) were from cattle harvested in September-October of 2020 and had PR:PROJECT_SUMMARY a Black Angus genetic background. The pasture-finished animals were between PR:PROJECT_SUMMARY 25-27 months of age, while the grain-finished animals ranged from 18-22 months PR:PROJECT_SUMMARY of age at time of slaughter. All cattle were processed in USDA-inspected PR:PROJECT_SUMMARY slaughter facilities and the researchers worked with the producers to collect PR:PROJECT_SUMMARY meat samples (Pectoralis profundus) from 18 individual animals (n=18) per group. PR:PROJECT_SUMMARY Metabolomics analysis was performed by Metabolon (Morrisville, NC). Statistical PR:PROJECT_SUMMARY analyses were performed in ArrayStudio/Jupyter Notebook, MetaboAnalyst, and R. PR:INSTITUTE Duke University PR:DEPARTMENT School of Medicine PR:LABORATORY Duke Molecular Physiology Institute PR:LAST_NAME van Vliet PR:FIRST_NAME Stephan PR:ADDRESS 300 N Duke St, Durham, NC 27701 PR:EMAIL stephan.vanvliet@usu.edu PR:PHONE 2177785001 PR:FUNDING_SOURCE USDA [grant no. 58-3064-0-003;2021-67034-35118] and the Dixon Water Foundation #STUDY ST:STUDY_TITLE The impact of grass- and grain-finishing on metabolomic profiles of North ST:STUDY_TITLE American Black Angus Beef cattle. ST:STUDY_SUMMARY The goal of this study was to compare meat metabolomes (pectoralis profundus) of ST:STUDY_SUMMARY Black Angus cattle from two commercial US beef finishing systems ST:STUDY_SUMMARY (pasture-finished on Western U.S. rangeland; n=18 and grain-finished in a ST:STUDY_SUMMARY Midwest U.S. feedlot; n=18). ST:INSTITUTE Duke University ST:DEPARTMENT School of Medicine ST:LABORATORY Duke Molecular Physiology Institute ST:LAST_NAME van Vliet ST:FIRST_NAME Stephan ST:ADDRESS 300 N Duke St, Durham, NC 27701 ST:EMAIL stephan.vanvliet@usu.edu ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS 36 ST:PHONE 2177785001 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Bos taurus SU:TAXONOMY_ID 9913 SU:AGE_OR_AGE_RANGE 18-27 months #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 - DUKE-17570 Sample source:Bovine_Meat | Factor:Grass Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17571 Sample source:Bovine_Meat | Factor:Grass Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17572 Sample source:Bovine_Meat | Factor:Grain Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17573 Sample source:Bovine_Meat | Factor:Grain Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17574 Sample source:Bovine_Meat | Factor:Grass Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17575 Sample source:Bovine_Meat | Factor:Grain Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17576 Sample source:Bovine_Meat | Factor:Grain Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17577 Sample source:Bovine_Meat | Factor:Grass Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17578 Sample source:Bovine_Meat | Factor:Grass Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17579 Sample source:Bovine_Meat | Factor:Grain Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17580 Sample source:Bovine_Meat | Factor:Grass Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17581 Sample source:Bovine_Meat | Factor:Grain Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17582 Sample source:Bovine_Meat | Factor:Grain Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17583 Sample source:Bovine_Meat | Factor:Grass Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17584 Sample source:Bovine_Meat | Factor:Grain Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17585 Sample source:Bovine_Meat | Factor:Grass Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17586 Sample source:Bovine_Meat | Factor:Grass Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17587 Sample source:Bovine_Meat | Factor:Grain Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17588 Sample source:Bovine_Meat | Factor:Grain Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17589 Sample source:Bovine_Meat | Factor:Grass Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17590 Sample source:Bovine_Meat | Factor:Grass Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17591 Sample source:Bovine_Meat | Factor:Grain Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17592 Sample source:Bovine_Meat | Factor:Grass Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17593 Sample source:Bovine_Meat | Factor:Grain Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17594 Sample source:Bovine_Meat | Factor:Grass Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17595 Sample source:Bovine_Meat | Factor:Grain Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17596 Sample source:Bovine_Meat | Factor:Grass Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17597 Sample source:Bovine_Meat | Factor:Grain Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17598 Sample source:Bovine_Meat | Factor:Grass Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17599 Sample source:Bovine_Meat | Factor:Grain Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17600 Sample source:Bovine_Meat | Factor:Grass Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17601 Sample source:Bovine_Meat | Factor:Grain Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17602 Sample source:Bovine_Meat | Factor:Grass Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17603 Sample source:Bovine_Meat | Factor:Grain Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17604 Sample source:Bovine_Meat | Factor:Grass Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17605 Sample source:Bovine_Meat | Factor:Grain Species=Bos Taurus #COLLECTION CO:COLLECTION_SUMMARY All cattle were processed in USDA-inspected slaughter facilities and the CO:COLLECTION_SUMMARY researchers worked with the producers to collect meat samples (Pectoralis CO:COLLECTION_SUMMARY profundus) from 18 individual animals (n=18) per group for both the grass-fed CO:COLLECTION_SUMMARY and grain-fed group. Upon arrival at the lab, all meat samples were stored in a CO:COLLECTION_SUMMARY -40°C freezer and processed for analysis within 3 weeks of arrival. The meat CO:COLLECTION_SUMMARY samples were ground individually in a commercial meat grinder, and patties CO:COLLECTION_SUMMARY (112g) were cooked in a commercial oven (175 °C) until the internal temperature CO:COLLECTION_SUMMARY of the patties registered at 71 °C as determined by a meat thermometer. CO:COLLECTION_SUMMARY Thereafter ~2 grams from the center of each patty were obtained (n = 18 CO:COLLECTION_SUMMARY pasture-finished beef; n = 18 for grain-finished beef), immediately frozen in CO:COLLECTION_SUMMARY liquid nitrogen, and stored at -80 degrees °C until further analysis. CO:SAMPLE_TYPE Muscle CO:COLLECTION_METHOD Shipment on dry ice CO:COLLECTION_LOCATION Columbus MT and Aberdeen, SD CO:COLLECTION_FREQUENCY Once CO:STORAGE_CONDITIONS -80℃ CO:COLLECTION_VIALS Vacuum-sealed bags CO:STORAGE_VIALS Cryovials #TREATMENT TR:TREATMENT_SUMMARY All analyzed samples (pasture-finished and grain-finished) were from cattle TR:TREATMENT_SUMMARY harvested in September-October of 2020 and had a Black Angus genetic background. TR:TREATMENT_SUMMARY The pasture-finished animals were between 25-27 months of age, while the TR:TREATMENT_SUMMARY grain-finished animals ranged from 18-22 months of age at time of slaughter. The TR:TREATMENT_SUMMARY pasture-finished beef samples were sourced from Alderspring Ranch in May, Idaho, TR:TREATMENT_SUMMARY USA which employs adaptive grazing practices during rearing and finishing. TR:TREATMENT_SUMMARY During the spring/summer, the animals were rotationally grazed through 70 square TR:TREATMENT_SUMMARY miles of certified organic mountain rangeland in the Salmon Challis National TR:TREATMENT_SUMMARY Forest, ID where they had access to over 500 grasses, forbs, and shrub species TR:TREATMENT_SUMMARY from which to choose their diets. During the fall and winter, the cattle grazed TR:TREATMENT_SUMMARY organic home ranch pastures and/or ate certified organic hay at Alderspring TR:TREATMENT_SUMMARY Ranch, located at the Pahsimeroi Valley. The hay was harvested primarily from TR:TREATMENT_SUMMARY meadows at Alderspring Ranch and contained an estimated 20-40 different plant TR:TREATMENT_SUMMARY species, with dominant ones being dandelion grass (Taraxacum officinale), TR:TREATMENT_SUMMARY orchard grass (Dactylis glomerata), Kentucky bluegrass (Poa pratensis), sanfoin TR:TREATMENT_SUMMARY (Onobrychis viciifolia), alfalfa (Medicago sativa), and clover (Trifolium). The TR:TREATMENT_SUMMARY grain-finished beef samples were purchased from a distributor near Aberdeen, TR:TREATMENT_SUMMARY South Dakota, USA, who procure cattle from local feeder/finishing operations TR:TREATMENT_SUMMARY located within ~ 300 km from Aberdeen, SD. During the cow-calf and stocker TR:TREATMENT_SUMMARY phase, the cattle grazed on native pastures owned or leased by the TR:TREATMENT_SUMMARY feeder/finishing operations in Northern South Dakota, USA. The pastures TR:TREATMENT_SUMMARY contained an estimated 20-30 plant species, with dominant ones being big or sand TR:TREATMENT_SUMMARY bluestem (Andropogon spp), crested wheatgrass (Agropyron cristatum), annual TR:TREATMENT_SUMMARY brome (Bromus spp), blue grama (Bouteloua sp) and clover (Trifolium spp). During TR:TREATMENT_SUMMARY the finishing phase, the grain-finished cattle were kept in a feedlot located at TR:TREATMENT_SUMMARY the same feeding/finishing operation for ~ 130 days. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Samples analyzed for untargeted metabolomic profiling through collaborations SP:SAMPLEPREP_SUMMARY with Metabolon (Morrisville, NC). One hundred (100 mg) was weighed out for each SP:SAMPLEPREP_SUMMARY sample and recovery standards were added for quality control purposes. Proteins SP:SAMPLEPREP_SUMMARY were subsequently precipitated with methanol under vigorous shaking for 2 min SP:SAMPLEPREP_SUMMARY (Glen Mills Geno Grinder 2000, Clifton, NJ, USA) followed by centrifugation SP:SAMPLEPREP_SUMMARY (15,000 × g). The resulting extract was divided into five fractions: two for SP:SAMPLEPREP_SUMMARY analysis by separate reverse phase (RP)/UPLC-MS/MS methods with positive ion SP:SAMPLEPREP_SUMMARY mode electrospray ionization (ESI), one for analysis by RP/UPLC-MS/MS with SP:SAMPLEPREP_SUMMARY negative ion mode ESI, one for analysis by HILIC/UPLC-MS/MS with negative ion SP:SAMPLEPREP_SUMMARY mode ESI, and one sample for backup. Sample extracts were placed briefly on a SP:SAMPLEPREP_SUMMARY TurboVap (Zymark) to remove the organic solvent and reconstituted in mobile SP:SAMPLEPREP_SUMMARY phases described below. The UPLC-MS/MS platform utilized a Waters Acquity UPLC SP:SAMPLEPREP_SUMMARY with Waters UPLC BEH C18-2.1×100 mm, 1.7 μm columns and a Thermo Scientific SP:SAMPLEPREP_SUMMARY Q-Exactive high resolution/accurate mass spectrometer interfaced with a heated SP:SAMPLEPREP_SUMMARY electrospray ionization (HESI-II) source and Orbitrap mass analyzer. One aliquot SP:SAMPLEPREP_SUMMARY was analyzed using acidic positive ion conditions, which was chromatographically SP:SAMPLEPREP_SUMMARY optimized for more hydrophilic compounds. The extract was gradient eluted from a SP:SAMPLEPREP_SUMMARY C18 column (Waters UPLC BEH C18-2.1x100 mm, 1.7 µm) using water and methanol, SP:SAMPLEPREP_SUMMARY containing 0.05% perfluoropentanoic acid (PFPA) and 0.1% formic acid (FA). The SP:SAMPLEPREP_SUMMARY second aliquot was also analyzed using acidic positive ion conditions; however, SP:SAMPLEPREP_SUMMARY it was chromatographically optimized for more hydrophobic compounds. The extract SP:SAMPLEPREP_SUMMARY was gradient eluted from the same C18 column using methanol, acetonitrile, SP:SAMPLEPREP_SUMMARY water, 0.05% PFPA and 0.01% FA. The third aliquot was analyzed using basic SP:SAMPLEPREP_SUMMARY negative ESI-optimized conditions using a separate dedicated C18 column. The SP:SAMPLEPREP_SUMMARY basic extracts were gradient eluted from the column using methanol and water SP:SAMPLEPREP_SUMMARY with 6.5 mmol/L Ammonium Bicarbonate at pH 8. The fourth aliquot was analyzed SP:SAMPLEPREP_SUMMARY via negative ESI following elution from a HILIC column (Waters UPLC BEH Amide SP:SAMPLEPREP_SUMMARY 2.1x150 mm, 1.7 µm) using a gradient consisting of water and acetonitrile with SP:SAMPLEPREP_SUMMARY 10 mmol/L Ammonium Formate, pH 10.8. The MS analysis alternated between MS and SP:SAMPLEPREP_SUMMARY data-dependent MSn scans using dynamic exclusion, while the scan range covered SP:SAMPLEPREP_SUMMARY m/z 70–1000 at a resolving power of R=35,000 optimized at fifty percent of the SP:SAMPLEPREP_SUMMARY maximum peak height (FWHM). Metabolites were identified by automated comparison SP:SAMPLEPREP_SUMMARY of the ion features in the samples to a reference library of chemical standard SP:SAMPLEPREP_SUMMARY entries that considered the retention time, molecular weight (m/z), preferred SP:SAMPLEPREP_SUMMARY adducts, in-source fragments, and associated MS spectra77. The data were curated SP:SAMPLEPREP_SUMMARY by visual inspection for quality control using Metabolon’s proprietary SP:SAMPLEPREP_SUMMARY software. Library matches for each compound were checked for each sample and SP:SAMPLEPREP_SUMMARY corrected if necessary. Peaks were quantified using area-under-the-curve. A data SP:SAMPLEPREP_SUMMARY normalization step was performed to correct for variation resulting from SP:SAMPLEPREP_SUMMARY instrument inter-day tuning differences by setting the medians to equal one SP:SAMPLEPREP_SUMMARY (1.00) and normalizing each data point proportionately (termed “block SP:SAMPLEPREP_SUMMARY correction”). This preserved variation between samples while allowing SP:SAMPLEPREP_SUMMARY metabolites of different raw peak areas to be compared on a similar graphical SP:SAMPLEPREP_SUMMARY scale. SP:PROCESSING_STORAGE_CONDITIONS On ice SP:EXTRACTION_METHOD Methanol and methanol/water/dichloromethane SP:EXTRACT_STORAGE On ice SP:SAMPLE_SPIKING Deuterated standards #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Low pH Lipophilic (LC/MS Pos late) CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters ACQUITY UPLC BEH C18 (100 x 2.1mm,1.7um) CH:SOLVENT_A 100% water; 0.1% formic acid; 0.05% PFPA, pH ~2.5 CH:SOLVENT_B 50% methanol/50% acetonitrile; 0.1% formic acid; 0.05% PFPA, pH ~2.5 CH:FLOW_GRADIENT Linear gradient from 40% B to 99.5% B over 1.0 minute, hold 99.5% B for 2.4 CH:FLOW_GRADIENT minutes. CH:FLOW_RATE 0.60 mL/min CH:COLUMN_TEMPERATURE 40-50 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE Other MS:ION_MODE POSITIVE MS:MS_COMMENTS Metabolon (LC/MS Pos late) #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Arbitrary Units MS_METABOLITE_DATA_START Samples DUKE-17570 DUKE-17571 DUKE-17572 DUKE-17573 DUKE-17574 DUKE-17575 DUKE-17576 DUKE-17577 DUKE-17578 DUKE-17579 DUKE-17580 DUKE-17581 DUKE-17582 DUKE-17583 DUKE-17584 DUKE-17585 DUKE-17586 DUKE-17587 DUKE-17588 DUKE-17589 DUKE-17590 DUKE-17591 DUKE-17592 DUKE-17593 DUKE-17594 DUKE-17595 DUKE-17596 DUKE-17597 DUKE-17598 DUKE-17599 DUKE-17600 DUKE-17601 DUKE-17602 DUKE-17603 DUKE-17604 DUKE-17605 Factors Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grain cholesterol 0.867173349 0.867514661 0.85570007 1.032592506 1.774099012 0.839642003 0.783563809 0.957809789 3.127037129 1.26191922 0.949974081 0.64450242 0.337502156 1.047493752 0.502941975 1.068651039 1.106720073 1.226240857 0.573524489 1.119513106 1.078907045 1.322276842 0.764701834 0.878500582 0.812483172 0.617553591 1.320637456 0.411287345 1.612527671 1.446242983 0.973592454 1.070944909 1.487146527 1.203912834 1.026407546 0.724315407 sphingosine 1.107225091 0.995788723 0.907669011 0.990591602 1.360647107 0.918779734 1.043659637 1.329237805 1.512319741 0.970695356 1.510392262 0.845297025 0.37246743 0.749039845 0.887705108 1.490520235 0.678805712 1.121867092 0.69760813 1.012793442 0.974227249 1.19337104 0.790375243 1.233512354 0.722680354 0.801437068 0.990589372 1.036650132 1.638471765 1.593748939 1.035806869 1.123145056 0.846299438 1.361753082 1.004211277 0.927316692 sphinganine 0.827823897 0.80021987 1.191593882 0.943308259 1.299763683 0.753751201 1.127686262 0.943359331 1.595387931 0.923400535 1.050793349 0.989417692 1.196693299 0.650932715 1.022965124 1.293938004 1.070451772 0.967607316 0.883256148 0.865466617 1.012854583 1.885686833 0.774714992 1.05437705 1.095870086 1.006240316 0.918623997 1.518295924 1.505795383 1.205529635 0.73898531 0.993759684 0.801223999 0.892951187 0.951905681 1.364236559 alpha-tocopherol 0.742270862 0.649950034 0.100944295 1.218914089 1.001067919 0.080204482 0.780451857 1.054183581 1.007348156 0.508524901 1.501148841 0.314138931 0.108480039 1.991736048 0.784041592 2.32479544 1.679838991 0.110124404 0.08146917 2.026942458 1.292589177 0.998932081 0.983681466 0.795783303 2.205838739 0.593959883 2.008351806 0.342174872 2.799559186 1.306208208 1.301278533 1.455395018 4.81071545 0.673939151 2.175228414 0.07691035 oleoyl ethanolamide 0.862076495 0.825263533 0.718480255 0.913316021 1.131702576 2.176687398 2.042311174 0.607241612 1.136028489 1.635883166 0.868567172 2.387764316 0.971078531 1.020467322 2.841799059 0.679208833 0.903407854 1.998592519 2.586689457 0.997845967 0.557793405 1.216292391 0.383733002 0.809623327 0.834257854 2.249190501 0.798541281 1.567457917 0.999996498 2.241067101 0.779656188 3.259449408 0.856681303 2.104917405 1.000003502 1.630627593 palmitoyl ethanolamide 1.186744113 1.235645538 0.695702118 0.82049519 2.541543154 0.989162215 1.120761061 0.820055218 2.702248326 0.998744973 0.938733771 1.090235409 1.157461062 1.297726822 1.001255027 1.072947602 1.050204316 1.032425912 0.981477416 0.867081696 0.89773529 0.823147914 0.847236892 0.768998109 1.382849616 1.127807071 1.191766984 1.005887629 1.43699666 0.851672518 0.915459387 0.825601822 0.768404422 0.753446263 1.200392478 0.848715127 1-stearoyl-2-oleoyl-GPS (18:0/18:1) 1.013798684 0.938611012 0.573413133 0.65201101 2.152440829 0.923193606 1.292110892 1.038078133 2.452086336 0.655147501 0.970768772 1.049861014 1.673056398 1.025851921 0.868460239 1.214289089 0.894050593 0.648558995 0.96168698 1.188398904 1.020033526 0.609494041 0.977568246 0.984677625 1.373351945 1.519270177 1.114477182 1.535877253 1.464881005 0.878774312 1.024743562 0.986201316 0.692829365 0.752095321 0.908094493 1.095998648 palmitoylcarnitine (C16) 0.642756967 0.559968739 0.590451915 0.470052489 1.092070617 0.797416463 0.953169973 1.270851304 1.653357467 1.384370711 1.414437036 3.861134239 1.673401738 0.757309139 0.943509267 1.232049471 0.88649719 2.007106618 0.679922223 0.797029667 1.39034547 1.229673192 0.747448348 0.586775359 3.407449154 2.775600659 1.005428825 1.981764545 0.994571175 1.378802982 0.397647738 0.936103631 1.088861393 1.016781225 0.956553006 0.946578648 7-ketocholesterol 0.968467792 1.011844534 0.912364715 0.741542554 1.256795746 0.845795513 2.001946349 1.720465602 1.288800105 0.848404911 0.984730843 1.303862738 7.983709095 1.181247525 1.489028775 1.673017493 0.889560166 0.507299997 1.794071551 1.032997574 1.201872027 0.988155466 0.700441648 1.077125681 1.339066174 2.454415019 0.88274353 0.850164438 1.251023956 0.647827053 0.949145611 0.761238381 0.878945262 0.493725148 0.782799033 1.41178149 octanoylcarnitine (C8) 0.707000462 0.851681714 0.898376217 0.410322183 1.196230057 0.901219258 0.874848069 0.905630793 1.075009731 2.129646031 0.629410043 2.561181891 1.235759821 0.897535005 1.992623822 0.89807386 0.9752668 0.963225087 0.760540412 0.689722765 1.0247332 2.153591773 1.246505792 0.906537579 2.316539676 1.568458116 0.887389429 2.173315714 1.280493124 2.222376169 1.389984607 2.102408399 0.708631689 1.293364003 0.974123628 1.123619975 decanoylcarnitine (C10) 1.028213056 0.534434096 0.612605891 0.26934021 1.260603334 0.385023317 0.342761832 0.941410048 1.90854908 1.18761085 1.205402566 1.388116578 0.495876193 0.858338336 1.061736692 1.154146366 0.971922103 0.400710832 0.290348029 0.897772827 1.17924007 1.285899776 1.028077897 0.564985045 2.667686247 0.74427746 0.812677781 1.159036398 1.284113053 1.292542337 0.849329035 1.062192894 1.148686041 0.780954968 1.093636152 0.719171602 myristoylcarnitine (C14) 0.673373038 0.567076154 0.560053685 0.350371418 1.050293612 0.500481513 0.66681446 0.991742209 1.765310098 1.1314929 1.317281247 2.658033619 1.151246808 0.811105343 0.819154664 1.19028308 0.917236384 1.127953463 0.462652285 0.796604243 1.225540527 1.213383183 0.768771702 0.51524718 3.23449184 1.749282705 1.008257791 1.227252674 1.070744296 1.237769579 0.418821051 0.866104492 1.017604425 0.926331806 1.041066558 0.814849422 stearoylcarnitine (C18) 0.541370873 0.466416749 0.36844025 0.329311422 1.018392283 0.761933362 0.968427587 1.416363462 1.603459059 1.297041678 1.658497803 2.675712341 1.364294915 0.80440735 1.000422168 1.404181261 0.958685207 1.716532484 0.671270928 0.868056606 1.556412762 0.566396788 0.761593401 0.446639891 2.652408985 2.093132878 1.25374351 1.863207297 1.156590783 1.293908405 0.358599155 0.855163934 1.395484895 0.863095619 0.999577832 0.819000013 laurylcarnitine (C12) 0.80198319 0.519018605 0.702366299 0.336571888 1.083006231 0.419192673 0.44090467 1.051240314 2.093601188 1.182064751 1.572815645 1.794038059 0.606480266 0.918355494 0.949591793 1.529478492 1.021530839 0.48298259 0.346169001 0.998845404 1.449213043 1.368299022 0.982619841 0.455099066 3.001809314 1.071568326 1.08157042 1.001154596 1.397771514 1.349392444 0.683510967 0.982560827 1.351770853 0.957094668 1.082833827 0.703370578 oleoylcarnitine (C18:1) 0.96973935 0.595366718 0.312131983 0.809109959 1.337401251 0.582370966 1.227368031 0.94081689 1.764948574 1.270548618 1.096881263 4.818330316 2.164894681 0.6207979 0.85190067 1.278164785 1.033170992 2.28197469 0.485241065 0.990397032 1.024057895 1.356582586 0.831990507 0.901610781 3.105446174 3.221089014 0.984384898 2.003306865 0.939370462 1.191037996 0.307125383 0.675724173 1.009602968 0.53665174 1.137027811 0.633004093 1-stearoyl-2-arachidonoyl-GPS (18:0/20:4) 1.094198986 0.67308241 1.185130593 0.75562124 0.683920528 0.823207678 0.756392855 1.49156328 0.428305236 1.154035896 0.829244597 0.928086411 2.024949652 1.018744064 0.768132196 1.380487481 1.074042188 0.995125652 1.08695937 0.802894994 1.123185857 0.38539574 1.047217117 0.797735685 1.455871384 0.900314665 0.868993241 1.209363137 1.149608076 0.97063034 1.004874348 0.900372545 0.854181821 1.269613374 1.040709701 1.471252372 4-cholesten-3-one 0.960769715 1.116131028 1.228174818 0.893774627 1.85524606 1.199613783 0.702738538 1.442700801 2.482605606 1.137372975 0.972101926 0.734279158 1.239859248 1.023838714 0.853705951 1.479345199 1.432668673 1.152232818 0.797694936 0.813831744 1.281289204 0.976161286 1.238555085 0.819705237 1.281708059 0.485617829 1.103923029 0.639054856 1.571459364 0.950689989 1.32287555 0.835774049 0.932142044 0.784305166 0.8501756 0.62101144 stearoyl ethanolamide 1.178471661 0.899939726 1.006193485 1.662394017 1.605980073 1.314430116 0.944897862 0.738870727 2.025299293 1.259641301 0.814720161 0.953759629 0.747617987 0.951441791 1.299366055 0.882386065 1.061258503 1.58271927 1.275659804 0.797266536 0.8381867 1.224864919 0.537315057 0.913774402 0.793054287 0.993806515 0.90936837 1.476361699 1.182006931 1.736548485 0.880149389 1.663915335 0.898400792 1.805009022 0.826435814 1.618706163 linoleoylcarnitine (C18:2)* 0.509855497 0.48733214 3.020278679 2.606078148 1.031229422 1.513982867 0.868437832 0.724650863 1.24722253 1.665029118 0.942457418 1.551574043 0.84573693 0.656036569 1.04026175 1.005618896 0.961320179 2.563181297 1.431991479 0.905865743 1.145700157 4.163680027 0.554225268 1.597406918 1.383403243 0.873807367 0.969769512 0.756598069 0.838731316 1.932383258 0.37896437 1.146107556 0.977429245 0.994381104 1.059545872 0.538286802 margaroylcarnitine (C17)* 0.564372495 0.570278431 0.305468969 0.247094329 1.266396998 0.58426275 0.693047322 1.538372664 1.671337579 1.11917835 1.489600951 2.108197575 1.033655841 0.966344159 0.644959154 1.668656274 1.109237611 1.397359444 0.528827484 0.776345578 1.460451255 0.539884631 0.727705628 0.317538054 2.463032961 1.381344505 1.205743517 1.167127475 1.348564718 0.866977017 0.483987282 0.663178544 1.366785285 0.628616571 1.213374908 0.587714837 1-stearoyl-GPS (18:0)* 2.138749217 2.512779866 0.858040371 0.630527396 2.781679885 0.490486012 0.73140049 1.254754141 2.419019324 0.84527513 2.3567941 0.580618202 1.537625049 1.550929198 0.448623613 1.842480562 1.830197175 0.447616717 0.683259829 0.956194801 1.055829315 0.512980349 0.966197757 0.787891849 1.668961854 0.476087146 2.120691233 0.546986615 1.91396675 1.033802243 1.50976777 0.605770249 1.295406704 0.506116525 2.165191987 0.650405622 myristoleoylcarnitine (C14:1)* 2.517797075 0.996976792 0.106676845 0.20486297 3.165183977 0.393903997 0.576858859 2.299068345 5.721689365 0.564898752 5.128286322 2.294803279 0.558606087 2.048146973 0.403248336 3.183274379 3.02948811 0.779947553 0.153151276 2.660275749 3.513152529 0.142507307 3.058510501 0.306575751 7.898565134 1.003023208 2.265008116 0.416522895 2.725453005 0.406508529 0.87103085 0.227319498 3.350343629 0.524764147 2.713230817 0.383525479 nonanoylcarnitine (C9) 1.12527741 0.637810191 0.601474424 0.598865854 1.52797218 0.431555879 0.43154719 0.917007148 1.663784669 1.192743969 0.883698782 0.43154719 0.43154719 1.04518857 1.318742603 1.313197002 0.98625678 0.523623984 0.43154719 0.773574019 0.921817623 1.257977341 0.43154719 0.746807065 2.18094197 0.966465709 0.832465837 1.240631479 1.76948303 0.43154719 1.440999564 1.354916746 1 0.813503739 1.199099426 1.180142542 gamma-tocopherol/beta-tocopherol 0.075147634 0.075147634 0.870626383 2.00602814 0.075147634 0.724174821 1.400678909 0.075147634 0.075147634 2.593005525 0.075147634 1.16976323 1 0.196610718 1.522722689 0.075147634 0.075147634 1.695919435 0.926924752 0.075147634 0.075147634 3.001091242 0.075147634 1.478095743 0.075147634 1.159825128 0.075147634 0.547295131 0.325116212 2.654259305 0.112019939 1.74446706 0.212423991 0.886167819 0.075147634 0.901028204 palmitoleoylcarnitine (C16:1)* 1.130538671 0.582535062 0.128852982 0.369245811 1.540720451 0.286121335 0.581464886 1.028433309 2.450023821 0.701941683 1.349917391 2.948239692 1.161688549 0.825969548 0.407149325 1.365983397 1.241954538 1.063390668 0.209251158 1.048180081 1.128739044 0.519899244 0.910928033 0.427980573 3.789479454 2.020903808 1.134734442 0.971566691 1.384043455 0.663172118 0.43420024 0.318962031 1.174331758 0.326357325 1.410158743 0.385213952 1-stearoyl-2-docosapentaenoyl-GPS (18:0/22:5n3)* 1.950771784 1.641526679 0.241034976 0.862243551 1.014438775 0.103383571 0.59389648 1.259726854 1.324806337 0.267858894 2.093418996 0.411116896 0.159670195 1.85468174 0.595652884 1.968365332 1.582990657 0.136265986 0.11876587 2.167061238 1.941300672 0.399352347 1.760472386 0.985561225 1.541393087 0.737609394 1.720680546 0.658586172 1.47318423 0.384776 1.674429039 0.697082144 1.52356636 0.257509213 1.587708711 0.54430337 1-stearoyl-2-dihomo-linolenoyl-GPS (18:0/20:3n3 or 6)* 0.927003092 1.064393263 0.767101432 0.633916091 0.703988918 0.951793786 1.302771289 0.904116057 0.638606739 0.9438027 0.795699356 1.213142742 1.848151358 1.075591712 0.90951306 1.071146448 1.040599226 1.042447346 1.09950475 0.860795645 0.895265047 0.725638592 1.041806882 0.99820697 1.444993432 1.584408875 0.915809594 1.26792958 1.017107013 1.255915316 0.965347145 0.998466846 0.817361363 1.084415627 1.001533154 1.78271823 sphingadienine 1.200796834 0.985276849 0.757641983 0.937250231 1.491870709 0.716021169 1.206415561 1.250107452 1.872451586 1.094731804 1.365873989 0.98562689 0.297716137 0.885783608 0.723359899 1.20150337 0.69734276 1.088343296 0.72946161 0.895212517 0.786257325 1.720085104 0.698668063 1.189398815 0.842571604 0.920452389 1.263152419 0.851210856 1.661707751 1.590390753 1.01437311 1.097357629 0.870223817 1.281963514 1.164151714 0.884135885 linolenoylcarnitine (C18:3)* 1.130436296 1.279163134 0.420624646 1.018996765 2.076764974 0.223906515 0.291964161 1.174582481 3.103800241 0.332999897 2.598790201 0.277357853 0.06028316 1.679144798 0.377830935 2.222481833 2.329463611 0.261664638 0.173947001 2.272436867 2.255981592 1.47198101 0.974355466 0.683983323 2.054410202 0.246611986 2.178046128 0.233503602 1.711989344 0.351961075 0.981003235 0.382402084 1.919184669 0.225096306 2.490433029 0.098867449 behenoylcarnitine (C22)* 0.40979523 0.508836005 0.350850713 0.143037996 0.863321765 1.71082426 1.231318941 0.644698072 0.991724975 2.989423516 0.573162874 4.156127892 0.255415294 0.914414619 2.114902521 1.202069526 0.942304767 1.446261643 1.615669277 0.635965659 1.072368487 0.348080488 0.665864911 0.313027199 1.869069508 2.154249362 1.052772219 3.417895795 0.921862749 2.984502018 0.476014825 2.672207008 0.838247462 1.495051738 1.008275025 1.101556896 arachidoylcarnitine (C20)* 0.481920828 0.438502899 0.366008971 0.195969881 0.824989732 1.090396205 1.097271385 0.934208224 1.150835678 1.653298429 0.903446361 2.832768645 0.619047893 0.835170514 1.4040043 1.265146424 0.918939034 1.59533428 1.060081916 0.760777767 1.179793638 0.372542225 0.715706531 0.374079316 1.956090561 1.855608572 1.006418819 2.261698892 0.97152707 1.905578503 0.405064459 1.428526001 1.054201376 1.085040379 0.993581181 0.886417083 lignoceroylcarnitine (C24)* 0.402758081 0.546070278 0.372583502 0.372583502 1.380909395 0.527573125 0.372583502 0.995840323 1.127088698 1.579322061 0.569699815 1.401294338 0.372583502 1.126916888 0.841299669 1.133131745 1.004159677 0.396766295 0.438521083 0.609024163 1.493874495 0.372583502 0.969868726 0.372583502 2.092085231 0.609643174 1.227676405 1.17423005 1.130103505 0.934561763 1.238869158 1.15529524 0.691276275 0.437158623 1.828781752 0.372583502 cerotoylcarnitine (C26)* 0.53428531 0.226426091 0.111547781 0.111547781 1.114158084 0.111547781 0.111547781 1.697222338 0.900083263 0.232104645 0.494318116 0.111547781 0.111547781 0.808640228 0.111547781 1.295376392 0.716309606 0.111547781 0.111547781 0.575204203 1.826971466 0.111547781 1.256279298 0.111547781 1.1777429 0.111547781 1.301611144 0.140177018 1.803594475 0.111547781 1 0.111547781 1.21032048 0.111547781 1.613121456 0.111547781 arachidonoylcarnitine (C20:4) 0.702817098 0.623295859 1.8831972 1.978309351 1.411133941 1.102280651 0.659624405 0.814166196 1.562205051 1.052793607 0.825114761 0.885023688 0.508232042 0.802867986 0.584149277 1.020418334 1.09488569 1.630642448 1.025887359 0.979581666 1.18630235 3.433600493 0.612929784 1.246476346 1.143317641 0.605291762 1.17409499 0.563665971 0.971233013 1.260143275 0.550059207 0.707872483 1.11637549 0.415480648 1.441910088 0.221843276 eicosenoylcarnitine (C20:1)* 0.386677002 0.452493858 0.413104862 0.267380412 1.000655733 1.027845075 1.658100369 0.889236006 1.284351126 1.885667892 0.999344267 4.479418667 2.046718934 0.60343112 1.467143474 1.027162482 0.897967425 3.334595004 0.956283749 0.803522445 1.359347706 0.326389878 0.743431948 0.386490637 2.513039717 3.57185893 0.889066456 3.170703375 0.874355379 2.239407625 0.28896693 1.201952092 1.076279278 0.961228607 0.949581315 1.041860273 dihomo-linoleoylcarnitine (C20:2)* 0.427844796 0.571013033 0.537797064 0.395688274 1.455842547 0.93206561 0.800157348 0.997750173 1.593184967 1.964027016 0.982267815 5.854407929 2.812910931 0.780802903 1.246759545 1.118138877 1.180692451 4.689031245 0.73611102 0.848638879 1.408896843 0.614239547 0.741849833 0.368773361 5.202398846 2.303012634 1.002249827 2.223637988 1.133509128 1.835673064 0.432536713 0.816787012 0.946788042 1.205269393 1.577128386 0.771014288 dihomo-linolenoylcarnitine (C20:3n3 or 6)* 0.74789737 0.887145084 1.100364412 1.204773872 2.673849284 0.738443493 0.60540194 0.832922411 2.313653737 1.197575292 0.905725209 1.252912055 0.358658055 1.033697167 0.479660359 1.213152996 1.38981676 1.253396292 0.650489326 1.042922119 1.149351843 2.420640262 0.697123243 0.821587042 2.574657231 0.80189014 1.411811227 0.821216656 1.251099949 0.966302833 0.66964091 0.515851645 1.071379769 0.362856168 1.819707383 0.250191209 erucoylcarnitine (C22:1)* 0.374002173 0.534241022 0.440495793 0.186021493 0.845374838 1.542256702 1.803443356 0.661680917 1.055623149 2.15450981 0.539359384 4.332455874 0.806567765 0.58700821 1.923376398 1.103183627 1.033541252 2.587232855 1.60960542 0.734711789 1.131700713 0.427838791 0.719585177 0.357299855 2.084561883 3.127992311 0.90430579 3.471394672 0.836205951 3.327917784 0.322399037 2.02691714 0.907469429 1.372246793 0.966458748 1.04909504 nervonoylcarnitine (C24:1)* 0.367534838 0.597723261 0.556692314 0.166129261 1.032806238 2.197898825 1.875177701 0.503954955 0.989316039 3.072032095 0.409174053 5.15524653 0.345546691 0.677910577 2.205101404 1.056102065 1.059648248 2.043889354 1.928069229 0.58320078 0.988897815 0.47323774 0.69484997 0.318641978 2.115512436 3.082440525 0.951724943 4.147324663 0.867016986 4.03952676 0.476787802 3.12514534 0.757295056 1.620858941 1.010683961 1.059770742 tetracosadienoylcarnitine (C24:2)* 0.235228676 0.235228676 0.44150306 0.235228676 0.806612221 1.447758999 0.725232482 0.235228676 1 2.251477307 0.235228676 3.006209244 0.235228676 0.400021713 1.197201579 0.831501729 1.031342733 2.21499114 1.373929813 0.475946329 0.703157504 0.235228676 0.537969896 0.235228676 1.691181449 1.598758385 0.235228676 1.807969872 0.457206529 2.53723095 0.235228676 1.442917913 0.498683206 1.05875026 0.918740501 0.387400102 docosadienoylcarnitine (C22:2)* 0.258198287 0.395621955 0.414217003 0.113117744 1.031361133 1.058264292 0.922278367 0.622363715 1.417088524 2.29137852 0.521933846 4.036351816 0.968638867 0.532511151 1.182596036 1.117764743 1.038880314 3.264271353 1.08989905 0.620973779 1.20501831 0.281097311 0.793223396 0.200263799 2.790360247 2.014132448 0.685315984 1.979720682 0.799797227 2.057417861 0.322836148 1.041989549 0.813605598 1.042895905 1.032969396 0.570252021 docosatrienoylcarnitine (C22:3)* 0.382379705 0.665635907 0.382379705 0.382379705 1.854739326 0.382379705 0.756088683 0.865834476 2.457132225 0.799466692 0.90904024 2.458212816 0.420445756 0.85730187 0.519632632 1.145580789 1.649737408 1.358301214 0.478277684 0.382379705 1.485914944 0.382379705 1.040792715 0.382379705 5.224312809 1.318121104 1.007500764 0.680925051 1.234562986 0.992499236 0.382379705 0.382379705 0.678546126 0.382379705 1.478415805 0.382379705 adrenoylcarnitine (C22:4)* 0.831403188 1.050233265 0.813481272 0.899279714 2.525281813 0.800681408 0.677539576 0.987563056 1.880066034 1.298055746 0.79904779 1.609987666 0.423824197 1.124203779 0.483877362 1.15065383 1.543648043 1.012436944 0.659758424 1.086215944 1.0481448 2.28549336 0.732610494 0.721816744 2.941549811 1.017021798 1.625652585 1.138397867 1.402619725 0.801823791 0.85164147 0.651760783 0.831608108 0.563366363 2.192281396 0.278432225 docosapentaenoylcarnitine (C22:5n3)* 1.192596299 0.99995507 0.391157396 1.771852917 2.012830227 0.068077478 0.383715565 0.850156285 2.615692246 0.323546222 1.712164854 0.40817545 0.041135902 1.212905192 0.287568397 1.701151672 1.561543562 0.103984466 0.041135902 1.58898018 1.748642984 2.197559274 0.766470593 1.00004493 1.593716884 0.414302969 1.672416934 0.244185171 1.300093827 0.325657541 0.700657439 0.366805586 1.410325627 0.093160315 1.978182501 0.041135902 5-dodecenoylcarnitine (C12:1) 1.11524718 1.494064789 0.199352282 0.275825801 4.013202768 0.195097587 0.46936069 2.893650682 2.453941605 0.667075399 3.089475003 0.946333144 0.227738938 1.79943121 0.458420046 2.139133813 2.640110499 0.306258762 0.143485406 1.732452796 2.042098578 0.280252269 2.296846461 0.264460568 3.203493783 0.558995575 2.656062522 0.926293795 2.655973552 0.632253848 1.053666856 0.444468522 1.849421674 0.398827889 3.712764041 0.238646989 3-hydroxypalmitoylcarnitine 0.526380625 0.602692005 0.502294488 0.898794625 1.0013148 1.038128334 1.33145688 0.778449426 1.524078443 2.126703768 0.986078341 4.789766277 1.507394679 0.693720079 1.406494495 1.016868417 0.904000821 1.557116844 0.9986852 0.600321433 0.996559123 0.327344925 0.816628197 0.519250103 2.837818014 2.894606586 0.867704486 2.337223875 1.089906477 2.077816817 0.433279476 1.198857885 0.573464642 1.227302182 0.936865682 1.112250376 3-hydroxyoleoylcarnitine 0.633843481 0.552522154 0.522648811 1.671037008 0.992183961 1.15706401 1.335696066 0.594016756 1.654804627 2.630376894 0.759375069 6.1327935 2.250261671 0.619218506 1.536752644 1.13538492 1.155879895 1.418164127 0.972384942 0.637681685 0.738311674 0.268197111 0.951574422 0.476136289 3.293487917 3.804303274 0.773659212 2.735350837 1.01299558 2.225012644 0.311106713 1.367184511 0.54641687 1.007398245 0.931433472 0.992601755 undecenoylcarnitine (C11:1) 1.152113792 0.847886208 0.127807522 0.293168841 2.210139258 0.127807522 0.369648985 2.561496455 2.920948325 0.542072446 1.378118394 1.450347366 0.329423074 1.434903935 0.509594065 2.21927358 1.883626848 0.229978059 0.127807522 1.241785385 1.219931372 0.257329399 2.373757738 0.416595235 2.624811853 0.596451126 2.065061796 0.77177457 2.824424654 0.807653177 0.71555514 0.433384515 1.319193025 0.400124616 2.168364554 0.387499277 3-decenoylcarnitine 0.179981685 0.179981685 0.228231766 0.226220429 0.298015639 0.77732694 1.059982272 0.857362028 0.179981685 2.646138544 0.179981685 4.027219124 0.442795245 0.50523847 1.922743347 0.940017728 0.373510537 0.79941128 0.636981085 0.179981685 0.179981685 1.605487869 0.179981685 1.387727537 0.179981685 1.93341665 0.179981685 2.333045213 0.179981685 4.438166967 0.179981685 1.535028656 0.179981685 2.684449387 0.179981685 1.085858058 3-hydroxydecanoylcarnitine 0.68972833 0.708380286 3.473086451 2.970968494 1.045802169 0.602804401 0.814042667 0.863424819 1.242367306 2.904738793 0.757123327 3.536591519 0.841123202 0.992522879 1.294385192 1.25590397 1.157370322 0.545500633 0.520959724 0.704709 0.812637103 1.123024101 1.771673919 1 2.600867846 2.413747618 0.520959724 1.501791193 0.921002492 2.574265443 0.769718142 1.025345805 0.721299462 1.626461126 0.840082844 0.632796976 cis-3,4-methyleneheptanoylcarnitine 1.157230808 0.887745148 1.019348838 0.648656834 1.546077544 0.465838722 0.681046206 2.272307263 1.607883259 1.84477721 0.639015865 0.88673347 0.493183409 1.647795602 0.486982147 2.039549444 1.602368633 0.156013857 0.342093489 0.980651162 1.317998248 1.235193353 1.600358983 0.440725602 1.838408858 0.634334732 1.567161573 0.637135449 2.281315117 0.948022903 1.579914595 0.580809767 1.429359885 0.718148694 1.245455688 0.519900203 X-23782 2.524886748 2.03809548 0.068169663 0.021450437 1.990485511 0.025087241 0.048445579 1 1.596037089 0.018427863 1.631169499 0.047359808 0.010933362 3.624789063 0.113900876 1.141193903 1.689910287 0.051160673 0.010933362 2.042224833 1.574016139 0.10113964 1.390760251 0.043788581 1.425787739 0.040051227 2.486270788 0.037672635 2.229061178 0.050779846 3.160195315 0.099112488 1.053927257 0.046087388 2.49146381 0.050545593 X-24027 0.767811934 0.644751313 0.994134858 1.055533736 0.774825485 1.048012889 1.103094292 1.033951915 1.012893521 0.950920907 1.034313095 0.920273526 0.795069254 0.878465062 1.130819136 1.029182219 1.075946728 1.073333035 1.203151376 0.842223008 1.123758326 1.220853681 0.996778038 1.003221962 0.7910273 0.982113528 1.066964882 0.824904685 1.137209353 1.15728917 0.71457687 1.067949757 0.935778222 0.97323407 0.79751047 0.904506061 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name PLATFORM KEGG PUBCHEM INCHIKEY SMILES cholesterol Pos Late C00187 5997,6432564,11025495 HVYWMOMLDIMFJA-LBHVWCRMSA-N CC1(C2C(C)CCCC(C)C)C(CC2)C(CC=C3C4(CC[C@H](O)C3)C)C4CC1 sphingosine Pos Late C00319 5280335 WWUZIQQURGPMPG-CCEZHUSRSA-N CCCCCCCCCCCCC/C=C/C(C(CO)N)O sphinganine Pos Late C00836 3126 OTKJDMGTUTTYMP-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(C(CO)N)O alpha-tocopherol Pos Late C02477 86472 GVJHHUAWPYXKBD-IEOSBIPESA-N CC1=C2C(O[C@@](CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)C)(C)CC2)=C(C)C(C)=C1O oleoyl ethanolamide Pos Late 5283454 BOWVQLFMWHZBEF-KTKRTIGZSA-N O=C(NCCO)CCCCCCC/C=CCCCCCCCC palmitoyl ethanolamide Pos Late C16512 4671 HXYVTAGFYLMHSO-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(NCCO)=O 1-stearoyl-2-oleoyl-GPS (18:0/18:1) Pos Late 9547087 AJFWREUFUPEYII-PAHWMLEVSA-N CCCCCCCCCCCCCCCCCC(OC[C@]([H])(COP(O)(OC[C@]([NH3+])(C([O-])=O)[H])=O)OC(CCCCCCC/C=CCCCCCCCC)=O)=O palmitoylcarnitine (C16) Pos Late C02990 461 XOMRRQXKHMYMOC-UHFFFAOYSA-N [O-]C(CC(OC(CCCCCCCCCCCCCCC)=O)C[N+](C)(C)C)=O 7-ketocholesterol Pos Late 91474 YIKKMWSQVKJCOP-ABXCMAEBSA-N O=C1[C@@]2([H])[C@]3([H])CC[C@@]([C@H](C)CCCC(C)C)([H])[C@](C)3CC[C@@]2([C@@]4(C)CC[C@H](O)CC4=C1)[H] octanoylcarnitine (C8) Pos Late C02838 123701,11953814 CXTATJFJDMJMIY-UHFFFAOYSA-N [O-]C(CC(C[N+](C)(C)C)OC(CCCCCCC)=O)=O decanoylcarnitine (C10) Pos Late 10245190 LZOSYCMHQXPBFU-UHFFFAOYSA-N [O-]C(CC(C[N+](C)(C)C)OC(CCCCCCCCC)=O)=O myristoylcarnitine (C14) Pos Late 6426854 PSHXNVGSVNEJBD-UHFFFAOYSA-N O=C(CCCCCCCCCCCCC)OC(CC([O-])=O)C[N+](C)(C)C stearoylcarnitine (C18) Pos Late 3006797 FNPHNLNTJNMAEE-HSZRJFAPSA-N [O-]C(C[C@@H](OC(CCCCCCCCCCCCCCCCC)=O)C[N+](C)(C)C)=O laurylcarnitine (C12) Pos Late 168381 FUJLYHJROOYKRA-UHFFFAOYSA-N [O-]C(CC(C[N+](C)(C)C)OC(CCCCCCCCCCC)=O)=O oleoylcarnitine (C18:1) Pos Late 6441392 IPOLTUVFXFHAHI-WHIOSMTNSA-N [O-]C(C[C@@H](OC(CCCCCCC/C=CCCCCCCCC)=O)C[N+](C)(C)C)=O 1-stearoyl-2-arachidonoyl-GPS (18:0/20:4) Pos Late 24779545 SVOUGFFDROZBJI-DNALCEECSA-N O=C(CCCCCCCCCCCCCCCCC)OC[C@]([H])(COP(O)(OC[C@]([NH3+])(C([O-])=O)[H])=O)OC(CCC/C=CC/C=CC/C=CC/C=CCCCCC)=O 4-cholesten-3-one Pos Late C00599 91477 NYOXRYYXRWJDKP-UHFFFAOYSA-N CC12C(CCC3C2CCC4(C)C3CCC4C(CCCC(C)C)C)=CC(CC1)=O stearoyl ethanolamide Pos Late 27902 OTGQIQQTPXJQRG-UHFFFAOYSA-N OCCNC(CCCCCCCCCCCCCCCCC)=O linoleoylcarnitine (C18:2)* Pos Late 6450015 MJLXQSQYKZWZCB-DQFWFXSYSA-N [O-]C(C[C@H](C[N+](C)(C)C)OC(CCCCCCC/C=CC/C=CCCCCC)=O)=O margaroylcarnitine (C17)* Pos Late 53477803 DWSFAVOTORHAAL-UHFFFAOYSA-N [O-]C(CC(C[N+](C)(C)C)OC(CCCCCCCCCCCCCCCC)=O)=O 1-stearoyl-GPS (18:0)* Pos Late 74819135 ZPDQFUYPBVXUKS-KEKNWZKVSA-N O=P(O)(OCC(O)COC(CCCCCCCCCCCCCCCCC)=O)OC[C@@H](C(O)=O)N myristoleoylcarnitine (C14:1)* Pos Late 129691961 ABVVZYXTZLEOHP-OLHLWXQYSA-N O=C(CCCCCCC/C=CCCCC)O[C@H](CC([O-])=O)C[N+](C)(C)C nonanoylcarnitine (C9) Pos Late 91825642 MPSPNFAQQQMFLK-UHFFFAOYSA-N [O-]C(CC(OC(CCCCCCCC)=O)C[N+](C)(C)C)=O gamma-tocopherol/beta-tocopherol Pos Late C14152,C02483 QUEDXNHFTDJVIY-DQCZWYHMSA-N CC1=C(C(CC2)=CC(O)=C1C)O[C@@]2(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C palmitoleoylcarnitine (C16:1)* Pos Late 71464547 JFAGPSOZZSTLRF-KHPPLWFESA-N O=C(OC(CC([O-])=O)C[N+](C)(C)C)CCCCCCC/C=CCCCCCC 1-stearoyl-2-docosapentaenoyl-GPS (18:0/22:5n3)* Pos Late 53480355 PZEFRSYCROBXSJ-OGGCYTPNSA-N CCCCCCCCCCCCCCCCCC(OCC(OC(CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)=O)COP(O)(OCC(N)C(O)=O)=O)=O 1-stearoyl-2-dihomo-linolenoyl-GPS (18:0/20:3n3 or 6)* Pos Late LIBQKAKFGGIIDU-NVSSCHKGSA-N O=C(CCCCCCCCCCCCCCCCC)OC[C@]([H])(COP(OC[C@](C(O)=O)([H])N)(O)=O)OC(CCCCCC/C=CC/C=CC/C=CCCCCC)=O sphingadienine Pos Late 6449795 KWDXKYNWAKMLKK-YQMRQDNGSA-N OC(/C=C/CCCCCCCC/C=CCCC)C(CO)N([H])[H] linolenoylcarnitine (C18:3)* Pos Late WJCRATGUUISKDG-QNEBEIHSSA-N O=C(OC(C[N+](C)(C)C)CC([O-])=O)CCCCCCC/C=CC/C=CC/C=CCC behenoylcarnitine (C22)* Pos Late 71464577 IUMXSSOVGPXXJL-UHFFFAOYSA-N O=C(OC(C[N+](C)(C)C)CC([O-])=O)CCCCCCCCCCCCCCCCCCCCC arachidoylcarnitine (C20)* Pos Late 53477833 SVJLJQBGUITFLI-UHFFFAOYSA-N O=C(OC(C[N+](C)(C)C)CC([O-])=O)CCCCCCCCCCCCCCCCCCC lignoceroylcarnitine (C24)* Pos Late YDUFZFUYBBPVLJ-UHFFFAOYSA-N O=C(CCCCCCCCCCCCCCCCCCCCCCC)OC(C[N+](C)(C)C)CC([O-])=O cerotoylcarnitine (C26)* Pos Late 53477828 KOCKWDDTAHPJSX-UHFFFAOYSA-N [O-]C(CC(C[N+](C)(C)C)OC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)=O arachidonoylcarnitine (C20:4) Pos Late 136212424 RBFQHRALHSUPIA-SNPVRQPZSA-N CCCCC/C=CC/C=CC/C=CC/C=CCCCC(OC(C[N+](C)(C)C)CC([O-])=O)=O eicosenoylcarnitine (C20:1)* Pos Late PVOQPLSKYNZHOT-OUKQBFOZSA-N O=C(OC(CC([O-])=O)C[N+](C)(C)C)CCCCCCCCC/C=C/CCCCCCCC dihomo-linoleoylcarnitine (C20:2)* Pos Late OLZWDVKTOGTVLC-UTJQPWESSA-N O=C(CCCCCCCCC/C=CC/C=CCCCCC)OC(C[N+](C)(C)C)CC([O-])=O dihomo-linolenoylcarnitine (C20:3n3 or 6)* Pos Late RDIZZXFTCZPSRY-WYTUUNCASA-N O=C(CCCCCC/C=C/C/C=C/C/C=C/CCCCC)OC(CC([O-])=O)C[N+](C)(C)C erucoylcarnitine (C22:1)* Pos Late WDWXOVLPQSTGNY-SEYXRHQNSA-N O=C(CCCCCCCCCCC/C=CCCCCCCCC)OC(CC([O-])=O)C[N+](C)(C)C nervonoylcarnitine (C24:1)* Pos Late QGIHQXKFCAACHN-SEYXRHQNSA-N O=C(CCCCCCCCCCCCC/C=CCCCCCCCC)OC(C[N+](C)(C)C)CC([O-])=O tetracosadienoylcarnitine (C24:2)* Pos Late CWLXSCDZNRLDQX-UTJQPWESSA-N CCCCC/C=CC/C=CCCCCCCCCCCCCCC(OC(C[N+](C)(C)C)CC([O-])=O)=O docosadienoylcarnitine (C22:2)* Pos Late 71464511 LDIMXAXYWUCEAM-UTJQPWESSA-N CCCCC/C=CC/C=CCCCCCCCCCCCC(OC(C[N+](C)(C)C)CC([O-])=O)=O docosatrienoylcarnitine (C22:3)* Pos Late OCGDLIUNELUBCT-YHTMAJSVSA-N O=C(OC(CC([O-])=O)C[N+](C)(C)C)CCCCCCCCCCC/C=C/C/C=C/C/C=C/CC adrenoylcarnitine (C22:4)* Pos Late OLORTLVEDIELGC-SNPVRQPZSA-N O=C(OC(CC([O-])=O)C[N+](C)(C)C)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC docosapentaenoylcarnitine (C22:5n3)* Pos Late 71464594 MJPIXACTUMSGGI-WMPRHZDHSA-N O=C(OC(CC([O-])=O)C[N+](C)(C)C)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC 5-dodecenoylcarnitine (C12:1) Pos Late 91825571 PETYOUXDCHQKTQ-QXPKXGMISA-N CCCCCC/C=CCCCC(O[C@@H](C[N+](C)(C)C)CC([O-])=O)=O 3-hydroxypalmitoylcarnitine Pos Late 126456228 MHJOYNGEDDXLLU-UHFFFAOYSA-N CCCCCCCCCCCCCC(O)CC(OC([N+](C)(C)C)CCC([O-])=O)=O 3-hydroxyoleoylcarnitine Pos Late 129637446 YBCVTTMMURGSEY-LMLDZDDJSA-N CCCCCCCC/C=CCCCCCC(O)CC(O[C@@H](C[N+](C)(C)C)CC([O-])=O)=O undecenoylcarnitine (C11:1) Pos Late FVOVZEONZTWNTC-OUKQBFOZSA-N CCCCCCCC/C=C/C(OC(CC([O-])=O)C[N+](C)(C)C)=O 3-decenoylcarnitine Pos Late YMJNFVUJNDWLND-ZHACJKMWSA-N O=C(C/C([H])=C(CCCCCC)[H])OC(CC([O-])=O)C[N+](C)(C)C 3-hydroxydecanoylcarnitine Pos Late 121454166 VCRSQDIROUELAR-UHFFFAOYSA-N OC(CCCCCCC)CC(OC(CC([O-])=O)C[N+](C)(C)C)=O cis-3,4-methyleneheptanoylcarnitine Pos Late LNGSHJPPGDBEPT-VYAYZGMFSA-N O=C(C[C@@]1([H])[C@@](C1)([H])CCC)OC(CC([O-])=O)C[N+](C)(C)C X-23782 Pos Late X-24027 Pos Late METABOLITES_END #END