#METABOLOMICS WORKBENCH kwessendorf_20251203_113847 DATATRACK_ID:6821 STUDY_ID:ST004447 ANALYSIS_ID:AN007450 PROJECT_ID:PR002810 VERSION 1 CREATED_ON December 3, 2025, 4:10 pm #PROJECT PR:PROJECT_TITLE Modeling Lipid Homeostasis Using Stable Isotope Tracing and Flux Analysis PR:PROJECT_SUMMARY Lipids represent the most diverse pool of metabolites found in cells, PR:PROJECT_SUMMARY facilitating compartmentation, signaling, and other functions. Dysregulation of PR:PROJECT_SUMMARY lipid metabolism is linked to disease states ranging from cancer to PR:PROJECT_SUMMARY neurodegeneration. However, limited tools are available for quantifying PR:PROJECT_SUMMARY metabolic fluxes across the lipidome. To directly measure reaction fluxes PR:PROJECT_SUMMARY encompassing membrane lipid homeostasis, we apply stable isotope tracing, liquid PR:PROJECT_SUMMARY chromatography-high-resolution mass spectrometry, and network-based mass PR:PROJECT_SUMMARY isotopomer modeling to non-small cell lung cancer (NSCLC) models. Lipid PR:PROJECT_SUMMARY metabolic flux analysis (MFA) enables the concurrent quantitation of fatty acid PR:PROJECT_SUMMARY synthesis, elongation, headgroup assembly, and salvage reactions within PR:PROJECT_SUMMARY virtually any biological system. Lipid-MFA highlights distinct changes in fatty PR:PROJECT_SUMMARY acid synthase and very long-chain fatty acid (VLCFA) elongation fluxes in PR:PROJECT_SUMMARY typical culture conditions. Using this approach, we resolve differences in PR:PROJECT_SUMMARY sphingolipid recycling in p53-deficient versus liver kinase B1 (LKB1)-deficient PR:PROJECT_SUMMARY NSCLC tumors using precision-cut lung slice culture. Finally, Lipid-MFA PR:PROJECT_SUMMARY demonstrates the unique trafficking of long-chain versus very long-chain PR:PROJECT_SUMMARY ceramide fluxes as well as the isozyme specificity of a classical ceramide PR:PROJECT_SUMMARY synthase inhibitor. These results illustrate the ability of Lipid-MFA to PR:PROJECT_SUMMARY quantify lipid homeostasis and elucidate molecular mechanisms in membrane lipid PR:PROJECT_SUMMARY metabolism. PR:INSTITUTE Salk Insititute for Biological Studies PR:LAST_NAME Wessendorf-Rodriguez PR:FIRST_NAME Karl PR:ADDRESS 10010N Torrey Pines Rd, La Jolla, California, 92037, USA PR:EMAIL kwessendorf@salk.edu PR:PHONE 7874490440 #STUDY ST:STUDY_TITLE Determine the impact of serum modulation to lipid homeostasis in a non-small ST:STUDY_TITLE cell lung cancer cell line ST:STUDY_SUMMARY An A549 cell line was cultured in 1%, 10% and 20% FBS for 24 hours in high ST:STUDY_SUMMARY glucose DMEM media containing either 13C glucose or 13C serine. Tracing ST:STUDY_SUMMARY experiments were performed in parallel wells to limit variability due to plating ST:STUDY_SUMMARY or passage number accumulation. At the end of the tracing period, wells were ST:STUDY_SUMMARY washed twice with 0.9% w/V saline, then scraped into 100% methanol. Internal ST:STUDY_SUMMARY standards were added and samples were split for polar or neutral lipid analysis ST:STUDY_SUMMARY by liquid chromatography coupled to high-resolution mass spectrometry. MS data ST:STUDY_SUMMARY was analyzed using EL-Maven v0.12.1 with a mass error of 5ppm and maximum ST:STUDY_SUMMARY retention time shift between parent ions and isotopomer ions of 5 seconds. An ST:STUDY_SUMMARY in-house matlab script was used for natural abundance correction. ST:INSTITUTE Salk Institute for Biological Studies ST:LAST_NAME Wessendorf Rodriguez ST:FIRST_NAME Karl ST:ADDRESS 10010N Torrey Pines Rd, La Jolla, California, 92037, USA ST:EMAIL kwessendorf@salk.edu ST:PHONE 7874490440 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #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 A549_1pc_G_1 A549_1pc_Glucose_1 Sample source:A549 cell line | Genotype:WT | Treatment:1pc FBS and [U-13C6] glucose Batch=B1; RAW_FILE_NAME(Raw_File_Name)=A549_1pc_G1.mzXML SUBJECT_SAMPLE_FACTORS A549_1pc_G_2 A549_1pc_Glucose_2 Sample source:A549 cell line | Genotype:WT | Treatment:1pc FBS and [U-13C6] glucose Batch=B1; RAW_FILE_NAME(Raw_File_Name)=A549_1pc_G2.mzXML SUBJECT_SAMPLE_FACTORS A549_1pc_G_3 A549_1pc_Glucose_3 Sample source:A549 cell line | Genotype:WT | Treatment:1pc FBS and [U-13C6] glucose Batch=B1; RAW_FILE_NAME(Raw_File_Name)=A549_1pc_G3.mzXML SUBJECT_SAMPLE_FACTORS A549_1pc_S_1 A549_1pc_Serine_1 Sample source:A549 cell line | Genotype:WT | Treatment:1pc FBS and [U-13C3] serine Batch=B1; RAW_FILE_NAME(Raw_File_Name)=A549_1pc_S1.mzXML SUBJECT_SAMPLE_FACTORS A549_1pc_S_2 A549_1pc_Serine_2 Sample source:A549 cell line | Genotype:WT | Treatment:1pc FBS and [U-13C3] serine Batch=B1; RAW_FILE_NAME(Raw_File_Name)=A549_1pc_S2.mzXML SUBJECT_SAMPLE_FACTORS A549_1pc_S_3 A549_1pc_Serine_3 Sample source:A549 cell line | Genotype:WT | Treatment:1pc FBS and [U-13C3] serine Batch=B1; RAW_FILE_NAME(Raw_File_Name)=A549_1pc_S3.mzXML SUBJECT_SAMPLE_FACTORS A549_10pc_G_1 A549_10pc_Glucose_1 Sample source:A549 cell line | Genotype:WT | Treatment:10pc FBS and [U-13C6] glucose Batch=B1; RAW_FILE_NAME(Raw_File_Name)=A549_10pc_G1.mzXML SUBJECT_SAMPLE_FACTORS A549_10pc_G_2 A549_10pc_Glucose_2 Sample source:A549 cell line | Genotype:WT | Treatment:10pc FBS and [U-13C6] glucose Batch=B1; RAW_FILE_NAME(Raw_File_Name)=A549_10pc_G2.mzXML SUBJECT_SAMPLE_FACTORS A549_10pc_G_3 A549_10pc_Glucose_3 Sample source:A549 cell line | Genotype:WT | Treatment:10pc FBS and [U-13C6] glucose Batch=B1; RAW_FILE_NAME(Raw_File_Name)=A549_10pc_G3.mzXML SUBJECT_SAMPLE_FACTORS A549_10pc_S_1 A549_10pc_Serine_1 Sample source:A549 cell line | Genotype:WT | Treatment:10pc FBS and [U-13C3] serine Batch=B1; RAW_FILE_NAME(Raw_File_Name)=A549_10pc_S1.mzXML SUBJECT_SAMPLE_FACTORS A549_10pc_S_2 A549_10pc_Serine_2 Sample source:A549 cell line | Genotype:WT | Treatment:10pc FBS and [U-13C3] serine Batch=B1; RAW_FILE_NAME(Raw_File_Name)=A549_10pc_S2.mzXML SUBJECT_SAMPLE_FACTORS A549_10pc_S_3 A549_10pc_Serine_3 Sample source:A549 cell line | Genotype:WT | Treatment:10pc FBS and [U-13C3] serine Batch=B1; RAW_FILE_NAME(Raw_File_Name)=A549_10pc_S3.mzXML SUBJECT_SAMPLE_FACTORS A549_20pc_G_1 A549_20pc_Glucose_1 Sample source:A549 cell line | Genotype:WT | Treatment:20pc FBS and [U-13C6] glucose Batch=B1; RAW_FILE_NAME(Raw_File_Name)=A549_20pc_G1.mzXML SUBJECT_SAMPLE_FACTORS A549_20pc_G_2 A549_20pc_Glucose_2 Sample source:A549 cell line | Genotype:WT | Treatment:20pc FBS and [U-13C6] glucose Batch=B1; RAW_FILE_NAME(Raw_File_Name)=A549_20pc_G2.mzXML SUBJECT_SAMPLE_FACTORS A549_20pc_G_3 A549_20pc_Glucose_3 Sample source:A549 cell line | Genotype:WT | Treatment:20pc FBS and [U-13C6] glucose Batch=B1; RAW_FILE_NAME(Raw_File_Name)=A549_20pc_G3.mzXML SUBJECT_SAMPLE_FACTORS A549_20pc_S_1 A549_20pc_Serine_1 Sample source:A549 cell line | Genotype:WT | Treatment:20pc FBS and [U-13C3] serine Batch=B1; RAW_FILE_NAME(Raw_File_Name)=A549_20pc_S1.mzXML SUBJECT_SAMPLE_FACTORS A549_20pc_S_2 A549_20pc_Serine_2 Sample source:A549 cell line | Genotype:WT | Treatment:20pc FBS and [U-13C3] serine Batch=B1; RAW_FILE_NAME(Raw_File_Name)=A549_20pc_S2.mzXML SUBJECT_SAMPLE_FACTORS A549_20pc_S_3 A549_20pc_Serine_3 Sample source:A549 cell line | Genotype:WT | Treatment:20pc FBS and [U-13C3] serine Batch=B1; RAW_FILE_NAME(Raw_File_Name)=A549_20pc_S3.mzXML #COLLECTION CO:COLLECTION_SUMMARY At the conclusion of the tracing experiment, media was aspirated. Then, cells CO:COLLECTION_SUMMARY were rinsed twice with 0.9% saline solution, then scraped and lysed into 500 μL CO:COLLECTION_SUMMARY of ice-cold methanol. 10 nanomoles of norvaline was added to each sample along CO:COLLECTION_SUMMARY with a mixture of Ultimate splash (Avanti Polar Lipids, Cat#330820) or CO:COLLECTION_SUMMARY Equisplash (Avanti Polar Lipids, Cat# 330731), and SPB 18:0;O2 [D7] (Avanti CO:COLLECTION_SUMMARY Polar Lipids, Cat# 860658), SPB 18:1;O2 [D7] (Avanti Polar Lipids, Cat# 860657), CO:COLLECTION_SUMMARY glucosylceramide 18:1;O2[D7]-15:0 (Avanti Polar Lipids, Cat# 330729), CO:COLLECTION_SUMMARY lactosylceramide 18:1;O2[D7] (Avanti Polar Lipids, Cat# 330727), and GM3-d3 CO:COLLECTION_SUMMARY 18:1;O2/18:0 [D3] (Cayman Chemicals, item No. 39226). Ten percent of the lysate CO:COLLECTION_SUMMARY was transferred to 96 well plate, dried and redissolved in 20 μL of M-PER CO:COLLECTION_SUMMARY buffer (Thermo Fisher Scientific Cat. No. 78501) for protein estimation with BCA CO:COLLECTION_SUMMARY assay. Samples were split in two eppendorfs: one portion was used for polar CO:COLLECTION_SUMMARY lipid analysis on LCMS and the other further extracted and separated to generate CO:COLLECTION_SUMMARY an aqueous layer containing polar metabolites for GCMS analysis and a CO:COLLECTION_SUMMARY hydrophobic phase used for analysis of neutral lipids on LCMS. Separation of CO:COLLECTION_SUMMARY aqueous and organic phases was performed by addition of 200uL of water and 400 CO:COLLECTION_SUMMARY μL of chloroform to the 200 μL of methanol left in the Eppendorf tube allotted CO:COLLECTION_SUMMARY for neutral lipid extraction and analysis on C30. Samples were then vortex and CO:COLLECTION_SUMMARY centrifuged at 21,000gs for 5 min at 4°C. The organic phase was collected and 2 CO:COLLECTION_SUMMARY μL of formic acid was added to the remaining polar phase which was re-extracted CO:COLLECTION_SUMMARY with 400 μL of chloroform. Combined organic phases were dried under nitrogen CO:COLLECTION_SUMMARY and used for neutral lipid analysis. 250 μL of the upper aqueous phase were CO:COLLECTION_SUMMARY transferred to a GC vial and dried at 4°C overnight. 250uL of lower organic CO:COLLECTION_SUMMARY layer was collected and evaporated under nitrogen at room temperature. The CO:COLLECTION_SUMMARY Eppendorfs with 100% methanol, used for polar lipid analysis on C18, were CO:COLLECTION_SUMMARY centrifuged at 21,000 g for 15 min at 4°C. 300 μL of methanol were collected CO:COLLECTION_SUMMARY and evaporated under nitrogen and stored at -80°C until resuspended for CO:COLLECTION_SUMMARY analysis. CO:SAMPLE_TYPE Cultured cells #TREATMENT TR:TREATMENT_SUMMARY An A549 cell line was cultured in 1%, 10% and 20% FBS for 24 hours in high TR:TREATMENT_SUMMARY glucose DMEM media containing either 13C glucose or 13C serine. The goal was to TR:TREATMENT_SUMMARY measure the isotope incorporation into membrane lipids and triglycerides in TR:TREATMENT_SUMMARY order to perform metabolic flux analysis. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Lipids were extracted from cell pellets using 100% methanol for polar lipids on SP:SAMPLEPREP_SUMMARY a C18 column and a modified Folch extraction using a ratio of 6:4:10 of SP:SAMPLEPREP_SUMMARY methanol, water and chloroform. The upper phase was used for metabolomic SP:SAMPLEPREP_SUMMARY analysis on GCMS and the bottom phase was used to measure neutral lipids on a SP:SAMPLEPREP_SUMMARY C30 column. A mixture of ultimate Splash (Avanti Polar Lipids, Cat#330820) and SP:SAMPLEPREP_SUMMARY SPB 18:1;O2 [D7] (Avanti Polar Lipids, Cat# 860657), glucosylceramide SP:SAMPLEPREP_SUMMARY 18:1;O2[D7]-15:0 (Avanti Polar Lipids, Cat# 330729), lactosylceramide SP:SAMPLEPREP_SUMMARY 18:1;O2[D7] (Avanti Polar Lipids, Cat# 330727), and GM3-d3 18:1;O2/18:0 [D3] SP:SAMPLEPREP_SUMMARY (Cayman Chemicals, item No. 39226) was used for internal standards. Lipid SP:SAMPLEPREP_SUMMARY containing phases were dried under nitrogen and stored at -80C until they were SP:SAMPLEPREP_SUMMARY resuspended for the appropriate analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY All metabolites abundances were calculated from C30 analysis except for CH:CHROMATOGRAPHY_SUMMARY SPB18:0;O2 and SPB18:1;O2 which were acquired from C18 due to improper peak on CH:CHROMATOGRAPHY_SUMMARY C30. C18 was performed as detailed below: Chromatographic separation and lipid CH:CHROMATOGRAPHY_SUMMARY species identification was performed using Q Exactive orbitrap mass spectrometer CH:CHROMATOGRAPHY_SUMMARY with a Vanquish Flex Binary UHPLC system (Thermo Fisher Scientific) equipped CH:CHROMATOGRAPHY_SUMMARY with an Kinetex C18 column, 100 × 2.1 mm, 1.7 µm particle (Phenomenex) CH:CHROMATOGRAPHY_SUMMARY column at 35 °C. Chromatography was performed using a gradient of 98:2 v/v CH:CHROMATOGRAPHY_SUMMARY water: methanol with 5 mM ammonium acetate (mobile phase A) and 50:50 v/v CH:CHROMATOGRAPHY_SUMMARY methanol: isopropanol with 5 mM ammonium acetate (mobile phase B), both at a CH:CHROMATOGRAPHY_SUMMARY flow rate of 0.2 mL/min. The liquid chromatography gradient ran with the CH:CHROMATOGRAPHY_SUMMARY following profile: 0 min, 30% B; 1 min, 30% B; 2 min, 70% B; 11 min, 95%B; 17 CH:CHROMATOGRAPHY_SUMMARY min, 30%B; 21.5 min, 30%B; 27 min, 30% B. Lipids were analyzed in positive mode CH:CHROMATOGRAPHY_SUMMARY using spray voltage 3.5 kV. Sweep gas flow was 1 arbitrary units, auxiliary CH:CHROMATOGRAPHY_SUMMARY gas flow 10 arbitrary units and sheath gas flow 50 arbitrary units, with a CH:CHROMATOGRAPHY_SUMMARY capillary temperature of 325 °C. Full mass spectrometry (scan range CH:CHROMATOGRAPHY_SUMMARY 220–2,500 m/z) was used at 140,000 resolution with 10E6 automatic gain control CH:CHROMATOGRAPHY_SUMMARY and a maximum injection time of 100 ms. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Thermo Accucore C30 (150 x 2.1mm,2.6um) CH:SOLVENT_A 40:60 v/V water:acetonitrile with 10mM ammonium formate and 0.1% formic acid CH:SOLVENT_B 10:90 v/V acetonitrile:isopropanol with 10mM ammonium formate and 0.1% formic CH:SOLVENT_B acid CH:FLOW_GRADIENT The liquid chromatography gradient ran from 30% to 43% B from 3–8 min, then CH:FLOW_GRADIENT from 43% to 50% B from 8-9 min, then 50–90% B from 9–18 min, then CH:FLOW_GRADIENT 90–99% B from 18–26 min, then held at 99% B from 26–30 min, before CH:FLOW_GRADIENT returning to 30% B in 6 min and held for a further 4 min. CH:FLOW_RATE 0.2 mL/min CH:COLUMN_TEMPERATURE 40 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Lipids were analyzed in positive mode using spray voltage 3.5 kV. Sweep gas MS:MS_COMMENTS flow was 1 arbitrary units, auxiliary gas flow 10 arbitrary units and sheath gas MS:MS_COMMENTS flow 50 arbitrary units, with a capillary temperature of 325 °C. Full mass MS:MS_COMMENTS spectrometry (scan range 220–2,500 m/z) was used at 140,000 resolution with MS:MS_COMMENTS 10E6 automatic gain control and a maximum injection time of 100 ms. Data were MS:MS_COMMENTS analyzed using EI-Maven. Mass error was set to 5 ppm for metabolite MS:MS_COMMENTS identification. Isotopologues were filtered to elute within 5 seconds of the MS:MS_COMMENTS unlabeled parent ion to ensure all labeled species came from the same MS:MS_COMMENTS metabolite. Mass isotopologue distributions were analyzed with an in-house MS:MS_COMMENTS MATLAB script which integrated the metabolite fragment ions and corrected for MS:MS_COMMENTS natural isotope abundances. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS pmoles/ug protein MS_METABOLITE_DATA_START Samples A549_1pc_Glucose_1 A549_1pc_Glucose_2 A549_1pc_Glucose_3 A549_1pc_Serine_1 A549_1pc_Serine_2 A549_1pc_Serine_3 A549_10pc_Glucose_1 A549_10pc_Glucose_2 A549_10pc_Glucose_3 A549_10pc_Serine_1 A549_10pc_Serine_2 A549_10pc_Serine_3 A549_20pc_Glucose_1 A549_20pc_Glucose_2 A549_20pc_Glucose_3 A549_20pc_Serine_1 A549_20pc_Serine_2 A549_20pc_Serine_3 Factors Sample source:A549 cell line | Genotype:WT | Treatment:1pc FBS and [U-13C6] glucose Sample source:A549 cell line | Genotype:WT | Treatment:1pc FBS and [U-13C6] glucose Sample source:A549 cell line | Genotype:WT | Treatment:1pc FBS and [U-13C6] glucose Sample source:A549 cell line | Genotype:WT | Treatment:1pc FBS and [U-13C3] serine Sample source:A549 cell line | Genotype:WT | Treatment:1pc FBS and [U-13C3] serine Sample source:A549 cell line | Genotype:WT | Treatment:1pc FBS and [U-13C3] serine Sample source:A549 cell line | Genotype:WT | Treatment:10pc FBS and [U-13C6] glucose Sample source:A549 cell line | Genotype:WT | Treatment:10pc FBS and [U-13C6] glucose Sample source:A549 cell line | Genotype:WT | Treatment:10pc FBS and [U-13C6] glucose Sample source:A549 cell line | Genotype:WT | Treatment:10pc FBS and [U-13C3] serine Sample source:A549 cell line | Genotype:WT | Treatment:10pc FBS and [U-13C3] serine Sample source:A549 cell line | Genotype:WT | Treatment:10pc FBS and [U-13C3] serine Sample source:A549 cell line | Genotype:WT | Treatment:20pc FBS and [U-13C6] glucose Sample source:A549 cell line | Genotype:WT | Treatment:20pc FBS and [U-13C6] glucose Sample source:A549 cell line | Genotype:WT | Treatment:20pc FBS and [U-13C6] glucose Sample source:A549 cell line | Genotype:WT | Treatment:20pc FBS and [U-13C3] serine Sample source:A549 cell line | Genotype:WT | Treatment:20pc FBS and [U-13C3] serine Sample source:A549 cell line | Genotype:WT | Treatment:20pc FBS and [U-13C3] serine SPB 18:0;O2 0.03098 0.02766 0.02588 0.04072 0.03512 0.03934 0.02112 0.02043 0.01956 0.02241 0.02568 0.03445 0.03111 0.02707 0.02660 0.02730 0.03103 0.02885 SPB 18:1;O2 0.07844 0.06620 0.06312 0.07557 0.06442 0.08809 0.06137 0.04242 0.05212 0.04939 0.05895 0.08251 0.07126 0.06900 0.06863 0.06456 0.07501 0.06616 Cer 18:0;O2/16:0 0.09238 0.08231 0.08877 0.19699 0.18554 0.18363 0.04844 0.03816 0.04120 0.08828 0.08253 0.07772 0.04931 0.04540 0.04491 0.07155 0.07692 0.08339 Cer 18:1;O2/16:0 0.11873 0.11265 0.13681 0.26773 0.23721 0.26025 0.12689 0.17438 0.10638 0.21370 0.22248 0.21242 0.17462 0.16174 0.15782 0.22528 0.26736 0.24825 Cer 18:1;O2/18:0 0.01035 0.00801 0.01249 0.02289 0.01910 0.02259 0.01388 0.00409 0.01200 0.02244 0.01858 0.02243 0.02492 0.01755 0.01468 0.02590 0.03044 0.02656 Cer 18:1;O2/22:0 0.02134 0.02224 0.02520 0.07471 0.06856 0.07534 0.02735 0.02748 0.02583 0.06744 0.06968 0.06797 0.04854 0.04346 0.03954 0.07020 0.08400 0.07902 Cer 18:0;O2/24:0 0.03898 0.03581 0.03650 0.22788 0.19959 0.21294 0.01792 0.02696 0.01749 0.03233 0.03684 0.03325 0.01446 0.01465 0.01316 0.02266 0.02519 0.02737 Cer 18:1;O2/24:0 0.35428 0.32509 0.29439 0.77060 0.77381 0.71612 0.32160 0.31411 0.31873 0.59041 0.62181 0.62201 0.47225 0.42565 0.38364 0.53439 0.69383 0.59117 Cer 18:1;O2/24:1 0.19296 0.17430 0.17457 0.30379 0.27695 0.27283 0.15230 0.13498 0.13595 0.29512 0.28221 0.28910 0.22780 0.20765 0.20328 0.29674 0.35038 0.32825 SM(32:0) 0.08461 0.08321 0.08117 0.10661 0.10008 0.09989 0.06695 0.05429 0.06634 0.08760 0.08269 0.08192 0.08425 0.07825 0.07572 0.08100 0.09125 0.08146 SM(32:1) 0.60400 0.60152 0.56219 0.64038 0.55777 0.61155 0.64500 0.64185 0.66649 0.77079 0.71428 0.72235 0.81218 0.80621 0.82489 0.78203 0.85860 0.77526 SM(33:1) 0.46142 0.45636 0.42840 0.50615 0.45610 0.48547 0.55036 0.48793 0.56679 0.66117 0.62531 0.63090 0.74790 0.70999 0.72712 0.69882 0.78147 0.71310 SM(34:0) 5.44941 5.26494 5.21146 7.94746 7.71208 6.52001 4.14030 5.28025 4.70523 5.32181 6.61503 5.01889 5.04445 4.85514 4.61937 4.67915 5.25722 5.25689 SM(34:1) 18.40564 17.43821 17.18707 20.94329 19.65805 17.21862 17.94434 24.35122 20.82777 21.11060 26.05885 19.85019 23.18737 22.85169 21.46028 20.61473 23.47766 21.76119 SM(36:1) 0.33502 0.27311 0.33758 0.67681 0.62616 0.62279 0.51937 0.75096 0.55448 0.73958 0.82366 0.74209 0.79913 0.79423 0.72850 0.80220 0.89708 0.86354 SM(36:2) 0.11651 0.11305 0.12233 0.17667 0.15832 0.15892 0.17165 0.16645 0.18218 0.24559 0.23649 0.23714 0.27177 0.26856 0.26076 0.27952 0.31065 0.29090 SM(40:0) 0.17600 0.16127 0.14380 0.26630 0.22031 0.25871 0.15882 0.13353 0.14220 0.21645 0.18789 0.22732 0.18811 0.17750 0.15991 0.20070 0.24133 0.22079 SM(40:1) 1.18205 1.10358 1.03663 1.71632 1.45463 1.64601 1.69443 1.38650 1.49595 2.18416 2.04903 2.17901 2.27521 2.17932 2.02134 2.13156 2.59378 2.18947 SM(42:1) 4.06453 3.82318 3.36220 4.64113 4.55784 4.49685 3.93425 5.37250 3.83468 4.96199 4.95443 4.97320 5.29780 4.74946 4.41541 4.23794 5.40418 4.81367 SM(42:2) 6.66137 6.20925 5.93948 6.60430 6.23109 6.10512 6.92966 7.44451 6.69841 8.10253 8.01407 7.79594 9.63590 8.86234 8.42662 7.49061 8.95647 7.99164 PE(32:1) 0.66614 0.60148 0.53956 0.83245 0.76233 0.71340 0.62676 0.82834 0.55722 0.89793 0.81751 0.86125 0.87872 0.76831 0.78413 0.79144 0.95421 0.81266 PE(34:1) 4.85508 4.56676 4.32048 6.45786 5.93740 5.63660 5.49789 6.46976 5.06838 7.70396 7.53082 7.58522 7.77794 7.34277 6.91368 7.61420 9.24196 8.47829 PE(34:2) 1.87231 1.74988 1.61396 2.40205 2.25414 2.02723 1.58399 1.73463 1.48382 2.81364 2.62700 2.72080 2.09024 1.87995 1.80487 2.71135 3.24864 2.95994 PE(36:1) 6.48810 6.17058 5.76713 7.08887 6.55953 6.37246 7.39685 7.22932 7.15699 9.62102 9.35806 9.84481 11.02678 10.26248 9.67504 10.04655 12.35912 11.26369 PE(36:2) 7.27306 6.89171 6.53315 8.79446 8.11683 7.78136 9.23995 11.02095 8.45908 12.04912 11.85831 11.83597 14.02990 13.09846 12.36008 12.71081 15.33416 14.29764 PE(36:3) 0.43655 0.39743 0.41074 0.73161 0.67893 0.66474 0.62795 0.99835 0.61102 1.15576 1.09449 1.09882 1.05609 1.02690 0.99250 1.36649 1.54961 1.56275 PE(36:4) 1.47451 1.34957 1.29495 1.73588 1.51206 1.54707 2.38354 2.48875 2.23569 3.23147 3.09952 3.20237 3.99152 3.70704 3.53180 3.61596 4.33680 4.02068 PE(36:5) 0.25425 0.24299 0.20547 0.27458 0.24548 0.23246 0.37335 0.28828 0.32453 0.54777 0.48918 0.53463 0.58827 0.51342 0.48661 0.51674 0.68021 0.54643 PE(38:2) 0.00362 0.00351 0.00248 0.00095 0.00083 0.00081 0.00248 0.00098 0.00240 0.00118 0.00112 0.00099 0.00357 0.00292 0.00327 0.00121 0.00140 0.00134 PE(38:3) 0.00679 0.00676 0.00581 0.00152 0.00143 0.00143 0.00584 0.00261 0.00605 0.00250 0.00255 0.00243 0.00745 0.00627 0.00676 0.00248 0.00286 0.00258 PE(38:4) 0.12834 0.13002 0.11293 0.02964 0.02709 0.02719 0.09973 0.06273 0.10463 0.03673 0.03927 0.03733 0.13385 0.12007 0.13152 0.04237 0.04650 0.04561 PE(38:5) 0.05593 0.05587 0.04837 0.01332 0.01207 0.01210 0.04632 0.02549 0.04820 0.01880 0.01962 0.01874 0.06641 0.06096 0.06503 0.02190 0.02411 0.02308 PE(38:6) 0.00683 0.00688 0.00617 0.00175 0.00156 0.00163 0.00723 0.00361 0.00738 0.00297 0.00302 0.00293 0.01011 0.00854 0.00919 0.00303 0.00357 0.00306 PE(40:5) 0.00576 0.00586 0.00351 0.00169 0.00162 0.00165 0.00401 0.00292 0.00420 0.00205 0.00274 0.00244 0.00497 0.00518 0.00684 0.00261 0.00363 0.00275 PE(40:6) 0.00346 0.00357 0.00339 0.00117 0.00107 0.00113 0.00339 0.00290 0.00354 0.00168 0.00193 0.00158 0.00393 0.00370 0.00487 0.00138 0.00220 0.00143 PC(32:0) 9.05669 8.48342 8.16168 13.36562 13.84442 10.05652 6.95063 17.43118 7.98415 8.85468 11.80404 8.25395 8.56805 8.53870 7.79141 7.30290 8.58248 8.08931 PC(32:1) 28.10779 21.65547 21.21458 43.24597 26.06656 33.14106 17.52052 41.65921 24.78801 28.20350 38.91776 30.15412 25.01592 16.90801 20.91152 15.67585 31.47536 28.72356 PC(32:2) 3.39610 3.15035 2.75409 2.77808 2.60480 2.36383 2.21385 2.06755 2.03776 2.74183 2.50519 2.55246 2.77209 2.55292 2.37631 2.27553 2.81989 2.36188 PC(33:0) 0.36374 0.33841 0.33607 0.65890 0.58812 0.61275 0.52111 0.56182 0.48074 0.84023 0.76746 0.80777 0.82478 0.81080 0.75933 0.80324 0.96259 0.88569 PC(33:1) 3.99113 3.57671 3.53122 4.30348 3.83388 4.00826 5.04909 5.05752 4.80390 5.62008 5.26604 5.32992 7.60268 6.99150 6.67922 5.34718 6.29923 5.75787 PC(34:0) 2.18098 2.07525 2.01794 3.15391 2.93610 2.99365 2.55289 1.90740 2.37875 3.19440 2.83120 3.07345 3.88268 3.73137 3.43586 3.03731 3.60684 3.28871 PC(34:1) 64.81597 60.24553 58.95277 59.47765 55.68651 54.00734 58.14563 105.43370 56.48495 57.77875 55.85539 53.33220 81.30276 77.74870 72.90597 49.81870 57.41123 56.30144 PC(34:2) 10.31074 11.67021 11.19735 7.26073 6.90625 6.17382 13.74238 12.85917 10.55692 13.69828 11.89512 12.60941 17.36331 16.02810 15.26587 12.79574 14.39974 13.71460 PC(34:3) 1.00247 0.91468 0.85124 0.76280 0.61278 0.76167 1.17171 0.68655 0.94140 1.31927 0.92906 1.22861 1.81733 1.64952 1.57764 1.27870 1.51517 1.33862 PC(34:4) 0.06013 0.05245 0.05028 0.06837 0.05064 0.08131 0.12605 0.06225 0.09197 0.17403 0.10556 0.16932 0.26051 0.24560 0.23773 0.24232 0.27775 0.27103 PC(35:1) 1.47505 1.32582 1.31310 2.46096 1.89606 1.94677 1.85722 1.77270 1.88349 2.95338 2.85939 2.74329 2.84950 2.56198 2.70366 2.90318 3.53897 3.22470 PC(35:2) 1.79671 1.62858 1.63268 2.13027 2.02509 1.92101 1.91785 1.99044 1.85982 2.52422 2.64674 2.42677 2.51094 2.49655 2.70329 2.33022 2.77673 2.59333 PC(36:1) 11.09209 10.50520 10.62803 13.06298 12.74965 12.30395 10.88743 11.75571 10.33411 12.76379 12.48621 12.50060 13.14094 12.98572 13.82563 11.19193 13.42255 12.42820 PC(36:2) 22.99174 21.92695 21.41200 23.19750 22.70254 20.59973 17.29180 34.63795 16.75746 20.99468 22.41808 20.36381 20.27187 19.66815 19.05884 17.61424 16.88633 20.52090 PC(36:3) 2.71135 2.51352 2.58921 4.96960 4.77589 4.50062 4.07495 4.99430 3.83605 6.91959 7.03728 6.55551 5.76783 5.54333 5.97115 6.44071 7.77286 7.24590 PC(36:4) 2.60805 2.42823 2.49711 3.56843 3.18146 3.47914 5.02303 7.04959 4.75947 6.78156 6.82153 6.37706 8.52544 8.88882 9.72950 8.53473 9.50301 9.66151 PC(36:5) 0.49493 0.46756 0.44501 0.55995 0.46191 0.62039 1.14304 0.93442 0.87836 1.46659 1.10667 1.38987 1.83487 1.79101 1.95753 1.69472 2.03880 1.82260 PC(36:6) 0.05105 0.04817 0.04680 0.05958 0.04600 0.06878 0.07708 0.07597 0.05787 0.11028 0.07330 0.10609 0.10015 0.09765 0.10410 0.09769 0.12574 0.10226 PC(38:1) 0.74861 0.75875 0.58308 0.86305 0.77044 0.80019 0.65000 0.27237 0.52937 0.89865 0.67955 0.88003 0.72389 0.63156 0.60842 0.63753 0.89619 0.62908 PC(38:2) 4.33162 4.19166 3.45354 3.80222 3.58666 3.49859 3.49301 1.26183 3.08901 4.30021 3.39658 4.06378 4.09228 3.54085 3.49075 3.14001 4.21244 3.28257 PC(38:3) 2.51760 2.43083 2.00894 2.87166 2.51424 2.70279 2.88329 1.06903 2.64331 4.56673 3.70024 4.24061 3.86662 3.25068 3.38246 3.85906 5.00260 4.04758 PC(38:4) 3.20930 3.10415 2.84074 4.07026 3.45842 4.06582 7.48331 3.79769 6.77705 9.31195 8.72957 9.09389 12.59440 11.76093 11.83849 11.47588 14.17527 12.92850 PC(38:5) 4.08807 4.02079 3.59087 4.10344 3.41450 4.13240 8.06635 4.47594 7.33691 9.96438 8.65430 9.28273 13.59670 12.53650 12.81469 11.68697 14.22196 12.62023 PC(38:6) 2.93865 2.83668 2.47411 2.88575 2.32894 2.79411 4.88084 1.82615 4.23263 5.84535 4.46468 5.43595 6.00176 5.25866 5.28519 4.57949 6.26555 4.61459 PC(38:7) 0.17070 0.16393 0.14142 0.13525 0.10090 0.15222 0.23314 0.05379 0.16735 0.33476 0.18553 0.30467 0.27466 0.22616 0.22511 0.23012 0.33961 0.22726 PC(20:0/20:0) 0.01321 0.01048 0.00971 0.05452 0.05488 0.04919 0.00776 0.00268 0.00767 0.02285 0.01975 0.02630 0.01226 0.00919 0.00835 0.02184 0.02593 0.01989 PC(20:0/20:1) 0.14373 0.13524 0.11913 0.22403 0.20087 0.21264 0.10674 0.04606 0.08798 0.17804 0.13970 0.17513 0.11218 0.09978 0.08655 0.10786 0.14819 0.11198 PC(20:0/20:2) 0.28702 0.25764 0.23036 0.31482 0.28894 0.29021 0.20837 0.11504 0.17385 0.30775 0.24263 0.29552 0.20854 0.19649 0.17353 0.20143 0.25730 0.19856 PC(20:0/20:3) 0.12317 0.10025 0.09641 0.14234 0.12399 0.08270 0.10487 0.04934 0.09432 0.18689 0.15929 0.15883 0.12615 0.12511 0.12753 0.17354 0.14292 0.14714 PC(20:0/20:4) 0.29066 0.26142 0.25728 0.36214 0.31062 0.35674 0.40979 0.32111 0.37042 0.60379 0.55175 0.58265 0.57712 0.56548 0.54269 0.63157 0.74357 0.67740 PC(20:0/20:5) 0.45522 0.41722 0.45625 0.73533 0.63031 0.71008 0.84388 1.16847 0.81067 1.27782 1.32423 1.23027 1.33978 1.39077 1.35661 1.56484 1.74023 1.80493 PC(20:0/22:2) 0.24628 0.22805 0.20555 0.26703 0.24418 0.24437 0.17311 0.09972 0.14481 0.25559 0.19625 0.23680 0.17165 0.15672 0.13629 0.15786 0.20467 0.15276 PC(20:0/22:4) 0.03281 0.02685 0.02403 0.03161 0.02424 0.04388 0.04156 0.02154 0.02677 0.07590 0.06003 0.07552 0.04779 0.03962 0.03734 0.05882 0.08760 0.05471 PC(20:0/22:5) 0.10400 0.09601 0.09478 0.12726 0.10902 0.12008 0.13736 0.10332 0.12590 0.19143 0.17544 0.18227 0.19821 0.19512 0.18896 0.20324 0.23469 0.21553 PC(20:0/22:6) 0.16448 0.14485 0.15206 0.21828 0.19225 0.20206 0.22555 0.27970 0.21031 0.28720 0.29166 0.27888 0.27364 0.28423 0.26294 0.25404 0.30873 0.28059 PC(20:0/24:1) 0.05897 0.05837 0.05684 0.14996 0.14943 0.15608 0.04723 0.01792 0.03582 0.10769 0.09168 0.10530 0.04628 0.03574 0.03512 0.07389 0.09425 0.06852 PC(20:0/24:2) 0.10919 0.09846 0.07035 0.13226 0.12109 0.13102 0.06597 0.02875 0.05241 0.12559 0.10544 0.12392 0.05537 0.05019 0.04592 0.05558 0.08681 0.06614 PC(20:0/24:6) 0.03823 0.03529 0.03435 0.06610 0.04553 0.04200 0.04515 0.01855 0.03642 0.08508 0.06008 0.05863 0.05747 0.04817 0.04742 0.05271 0.06222 0.05394 PC(20:0/24:7) 0.07603 0.06690 0.06998 0.10008 0.09202 0.08021 0.07158 0.07366 0.07265 0.11510 0.10885 0.10050 0.07766 0.07544 0.06634 0.07637 0.08385 0.07188 TG48:0 0.61607 0.59927 0.56039 1.10243 1.07820 1.22605 0.62946 1.11640 0.59038 0.94893 0.84941 0.85347 0.93696 0.67648 0.68607 0.87934 0.99045 0.87787 TG48:1 1.15608 1.05506 0.90477 1.48455 1.45569 1.39181 0.87006 0.74496 0.83235 1.31921 1.17034 1.21890 1.39545 1.20904 1.19212 1.37240 1.56596 1.49031 TG48:2 0.49017 0.43303 0.36176 0.49289 0.46818 0.43397 0.26319 0.22088 0.24032 0.43647 0.38343 0.39553 0.41664 0.34543 0.35839 0.46322 0.51450 0.50808 TG50:0 0.42034 0.39002 0.37763 0.87968 0.88673 1.05521 0.52657 0.78664 0.48244 0.80840 0.71676 0.75038 0.84241 0.55078 0.55107 0.83129 0.97824 0.76158 TG50:1 2.84203 2.74777 2.31819 3.78869 3.51955 3.59918 2.59085 2.47033 2.54960 3.50732 3.11446 3.28476 4.34208 3.54138 3.51637 3.74882 4.33298 4.08884 TG50:2 2.22785 2.00483 1.63926 2.15859 2.06673 1.97933 1.49797 1.25610 1.42961 2.17943 1.86484 2.01028 2.60618 2.20843 2.19576 2.44372 2.79200 2.71188 TG50:3 0.38079 0.32959 0.24115 0.32323 0.26692 0.26851 0.20186 0.16687 0.17325 0.34091 0.28729 0.30818 0.35845 0.30358 0.30939 0.43979 0.48413 0.48249 TG52:0 0.17284 0.15465 0.15659 0.34576 0.35045 0.43945 0.19623 0.41768 0.18710 0.31481 0.29528 0.29958 0.29284 0.18939 0.19211 0.32211 0.35448 0.27417 TG52:1 1.34801 1.25664 1.10934 2.09981 2.00164 2.07151 1.51781 1.43984 1.50479 2.11231 1.94424 2.02669 2.59205 2.29658 2.24035 2.50881 3.03094 2.71017 TG52:2 4.07636 3.88227 3.18246 4.15502 3.81773 3.75439 3.24197 3.04954 3.20826 4.31874 3.83131 4.01330 5.65402 4.78340 4.66481 4.99477 5.57661 5.50783 TG52:3 1.23833 1.06206 0.93908 1.19286 1.06096 0.54539 0.67281 0.63916 0.63156 0.65070 0.57597 0.67899 1.35430 1.07734 1.03977 0.92629 1.30743 1.10110 TG52:4 0.19964 0.17190 0.15149 0.19571 0.16424 0.19410 0.19477 0.22878 0.18211 0.29696 0.27533 0.29144 0.45804 0.42882 0.43447 0.68196 0.68563 0.77789 TG54:1 0.30571 0.29128 0.26450 0.58472 0.55110 0.58541 0.38120 0.39288 0.34576 0.56169 0.57058 0.56356 0.60093 0.52223 0.51658 0.67049 0.81039 0.68792 TG54:2 1.52910 1.44308 1.21054 1.80661 1.68760 1.70910 1.46113 1.34101 1.43360 1.97414 1.90681 1.87447 2.39709 2.25374 2.14329 2.40617 2.72552 2.68732 TG54:3 2.02519 1.89035 1.53433 1.81572 1.68437 1.64956 1.51336 1.50938 1.46285 2.07395 1.94005 1.91080 2.72372 2.40874 2.32772 2.75379 2.90171 3.13090 TG54:4 0.32787 0.29582 0.26538 0.48803 0.41315 0.47528 0.39709 0.44367 0.34757 0.77778 0.75937 0.74361 1.00712 1.04418 0.97369 1.76789 1.74732 2.07674 TG54:5 0.24746 0.23659 0.22921 0.36956 0.30368 0.37877 0.40999 0.44971 0.38650 0.68251 0.67913 0.65085 1.18070 1.16458 1.16997 2.00262 1.92708 2.36252 TG56:0 0.07561 0.06388 0.06204 0.09514 0.10278 0.12768 0.07682 0.13192 0.06113 0.08640 0.07479 0.07866 0.09519 0.05400 0.05632 0.07197 0.07404 0.05531 TG56:1 0.17582 0.16446 0.15792 0.24200 0.24103 0.24699 0.18828 0.20148 0.18190 0.24223 0.22895 0.22168 0.28630 0.21722 0.22528 0.25667 0.30102 0.22340 TG56:2 0.30730 0.28937 0.25053 0.39018 0.36626 0.35072 0.30084 0.26850 0.28169 0.42420 0.39745 0.41973 0.46111 0.42859 0.42250 0.49249 0.58546 0.50544 TG56:3 0.55106 0.51305 0.43808 0.49915 0.48005 0.46015 0.44385 0.45111 0.44440 0.61535 0.55592 0.56760 0.74528 0.68372 0.66618 0.75378 0.83723 0.78929 TG56:4 0.30404 0.28657 0.25698 0.31911 0.27075 0.31868 0.32812 0.39256 0.31359 0.52356 0.49040 0.50577 0.68675 0.65219 0.67420 1.04158 1.07666 1.15562 TG56:5 0.34409 0.30810 0.29706 0.45470 0.36197 0.48012 0.55560 0.59259 0.52608 0.90699 0.92139 0.89848 1.75222 1.70085 1.71514 2.49888 2.45461 2.78600 TG56:6 0.62987 0.57365 0.56892 0.96910 0.81007 1.00445 1.25768 1.30250 1.17873 1.83607 1.80512 1.81373 3.21949 3.26288 3.12404 3.72396 4.04931 4.07298 TG56:7 1.25861 1.08240 1.05653 1.62052 1.36460 1.71958 2.10777 2.05660 1.99807 2.80623 2.62926 2.67769 4.40352 3.96111 3.83589 4.17189 4.56334 4.52935 TG56:8 0.38826 0.32944 0.33457 0.41610 0.35360 0.45480 0.52968 0.52160 0.48420 0.70436 0.64550 0.65421 1.05784 0.92712 0.95383 1.03738 1.12244 1.12470 TG58:3 0.29803 0.27044 0.23553 0.23250 0.22805 0.23618 0.24136 0.20990 0.22294 0.28358 0.27410 0.25871 0.39437 0.34615 0.35140 0.34798 0.41260 0.37067 TG58:4 0.12767 0.11848 0.10538 0.14097 0.12786 0.15358 0.12710 0.09842 0.11995 0.22695 0.22884 0.21459 0.25865 0.21907 0.23041 0.37686 0.42371 0.41074 TG58:5 0.16760 0.15350 0.15439 0.21435 0.18297 0.23321 0.28171 0.24129 0.27722 0.40991 0.42315 0.38654 0.77977 0.73957 0.75016 1.04369 1.06398 1.17119 TG58:6 0.49413 0.46928 0.46759 0.68806 0.58677 0.77366 0.94050 1.05346 0.94381 1.33601 1.42384 1.26628 2.63289 2.36678 2.53692 3.10092 3.24311 3.48097 TG58:7 1.23372 1.11065 1.05570 1.49584 1.28052 1.68112 2.23160 2.22784 2.07188 2.83253 2.88591 2.66175 5.26064 5.01960 4.80439 5.14899 5.67367 5.71276 TG58:8 1.10837 0.92190 0.90389 1.16793 1.00473 1.32747 1.66316 1.56390 1.59235 2.03307 2.02300 1.87402 3.62711 3.13166 3.22397 3.30104 3.55795 3.69103 TG60:1 0.29565 0.25896 0.25447 0.32568 0.34590 0.36818 0.29808 0.25787 0.24096 0.34658 0.32745 0.28341 0.44440 0.27808 0.28871 0.34009 0.41335 0.26210 TG60:2 0.50602 0.45569 0.39276 0.43557 0.44970 0.44334 0.42245 0.40773 0.39027 0.50243 0.50004 0.45236 0.67550 0.54079 0.55424 0.56674 0.74937 0.54386 TG60:3 0.39843 0.39624 0.32713 0.24500 0.24153 0.24828 0.31612 0.32097 0.30889 0.30168 0.29568 0.28230 0.48353 0.42162 0.43457 0.37007 0.43438 0.38839 TG60:4 0.18341 0.17851 0.15635 0.09889 0.09226 0.10461 0.17809 0.11975 0.17070 0.13812 0.14011 0.13704 0.28291 0.26903 0.29565 0.20033 0.22981 0.22183 TG60:5 0.08006 0.07383 0.06505 0.09616 0.09770 0.10326 0.11264 0.07006 0.11544 0.14888 0.16700 0.13800 0.25545 0.24293 0.25888 0.26720 0.29423 0.30016 TG60:6 0.15616 0.14486 0.14067 0.19730 0.17913 0.21492 0.27435 0.22988 0.27228 0.33019 0.35127 0.31234 0.65054 0.62080 0.62660 0.66803 0.72352 0.73299 TG60:7 0.40876 0.38181 0.36788 0.45634 0.40623 0.49821 0.68333 0.71817 0.67645 0.80416 0.84338 0.75261 1.44937 1.33263 1.33330 1.40454 1.52238 1.53037 TG60:8 0.42594 0.37470 0.36787 0.40945 0.36463 0.44421 0.64778 0.65273 0.61224 0.76805 0.77886 0.70713 1.38846 1.35238 1.30212 1.42086 1.53134 1.55394 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention time m/z ratio SPB 18:0;O2 7.46 302.3051 SPB 18:1;O2 7.23 300.2895 Cer 18:0;O2/16:0 18.74 540.5347 Cer 18:1;O2/16:0 18.40 538.5186 Cer 18:1;O2/18:0 19.30 566.5509 Cer 18:1;O2/22:0 20.81 622.6135 Cer 18:0;O2/24:0 21.67 652.6608 Cer 18:1;O2/24:0 21.45 650.6447 Cer 18:1;O2/24:1 20.68 648.6294 SM(32:0) 16.74 677.5582 SM(32:1) 16.26 675.5427 SM(33:1) 16.86 689.5584 SM(34:0) 17.81 705.5895 SM(34:1) 17.40 703.5739 SM(36:1) 18.40 731.6050 SM(36:2) 17.61 729.5897 SM(40:0) 20.49 789.6841 SM(40:1) 20.18 787.6697 SM(42:1) 20.94 815.7007 SM(42:2) 20.05 813.6853 PE(32:1) 18.39 734.5689 PE(34:1) 17.57 732.5525 PE(34:2) 16.82 730.5373 PE(36:1) 18.76 748.5851 PE(36:2) 18.06 746.5685 PE(36:3) 19.33 762.6008 PE(36:4) 18.47 760.5844 PE(36:5) 17.74 758.5682 PE(38:2) 17.35 756.5525 PE(38:3) 16.59 754.5374 PE(38:4) 18.95 774.6002 PE(38:5) 18.10 772.5840 PE(38:6) 19.39 788.6168 PE(40:5) 18.53 786.6002 PE(40:6) 17.92 784.5836 PC(32:0) 17.63 782.5677 PC(32:1) 17.03 780.5528 PC(32:2) 16.26 778.5370 PC(33:0) 20.19 816.6486 PC(33:1) 19.33 814.6324 PC(34:0) 18.87 812.6153 PC(34:1) 18.61 810.5994 PC(34:2) 17.69 808.5834 PC(34:3) 17.40 806.5682 PC(34:4) 16.44 804.5528 PC(35:1) 21.87 846.6943 PC(35:2) 20.93 844.6790 PC(36:1) 20.15 842.6634 PC(36:2) 19.53 840.6475 PC(36:3) 18.97 838.6316 PC(36:4) 18.52 836.6152 PC(36:5) 20.92 870.6948 PC(36:6) 19.69 866.6636 PC(38:1) 19.23 864.6477 PC(38:2) 18.61 862.6308 PC(38:3) 22.73 900.7410 PC(38:4) 21.67 898.7261 PC(38:5) 19.23 890.6626 PC(38:6) 18.68 888.6465 PC(38:7) 17.74 690.5057 PC(20:0/20:0) 18.61 718.5381 PC(20:0/20:1) 17.79 716.5220 PC(20:0/20:2) 19.41 746.5710 PC(20:0/20:3) 18.64 744.5547 PC(20:0/20:4) 17.98 742.5375 PC(20:0/20:5) 17.80 740.5220 PC(20:0/22:2) 17.19 738.5059 PC(20:0/22:4) 19.38 772.5860 PC(20:0/22:5) 19.27 770.5696 PC(20:0/22:6) 18.71 768.5539 PC(20:0/24:1) 17.85 766.5374 PC(20:0/24:2) 17.42 764.5207 PC(20:0/24:6) 18.73 794.5696 PC(20:0/24:7) 18.52 792.5512 TG48:0 24.62 824.7700 TG48:1 23.85 822.7540 TG48:2 23.18 820.7384 TG50:0 25.42 852.8012 TG50:1 24.56 850.7857 TG50:2 23.83 848.7697 TG50:3 23.22 846.7541 TG52:0 26.25 880.8329 TG52:1 25.34 878.8172 TG52:2 24.51 876.8011 TG52:3 23.84 874.7852 TG52:4 23.45 872.7697 TG54:1 26.15 906.8483 TG54:2 25.27 904.8326 TG54:3 24.46 902.8171 TG54:4 24.00 900.8007 TG54:5 23.84 898.7852 TG56:0 28.04 936.8948 TG56:1 27.01 934.8795 TG56:2 26.05 932.8638 TG56:3 25.18 930.8485 TG56:4 24.63 928.8325 TG56:5 24.22 926.8159 TG56:6 23.80 924.8008 TG56:7 23.46 922.7852 TG56:8 22.79 920.7695 TG58:3 25.97 958.8792 TG58:4 25.41 956.8635 TG58:5 24.94 954.8476 TG58:6 24.31 952.8316 TG58:7 24.04 950.8162 TG58:8 23.42 948.8005 TG60:1 28.80 990.9416 TG60:2 27.66 988.9265 TG60:3 26.77 986.9105 TG60:4 26.11 984.8945 TG60:5 25.55 982.8790 TG60:6 25.01 980.8629 TG60:7 24.59 978.8474 TG60:8 23.83 976.8315 METABOLITES_END #END