#METABOLOMICS WORKBENCH parthosen_20210128_003828 DATATRACK_ID:2430 STUDY_ID:ST001676 ANALYSIS_ID:AN002734 PROJECT_ID:000000 VERSION 1 CREATED_ON February 2, 2021, 2:10 pm #PROJECT PR:PROJECT_TITLE Quantitative analysis and genome-scale modeling of human CD4+ T-cell PR:PROJECT_TITLE differentiation reveals subset-specific regulation of glycosphingolipid pathways PR:PROJECT_TYPE MS: Lipidomics: untargeted PR:PROJECT_SUMMARY This project is associated with five different studies (Part 1-5) and each study PR:PROJECT_SUMMARY is associated with one dataset. All the datasets are submitted to Metabolomics PR:PROJECT_SUMMARY Workbench. Part 1/5: It includes untargeted lipidomic analysis of CD4+ T-cell PR:PROJECT_SUMMARY subsets (Th1,Th2,Th17 and iTreg cells) and their paired control (Th0) cells. PR:PROJECT_SUMMARY Part 2/5: It includes quantitative targeted measurements of sphingolipids PR:PROJECT_SUMMARY (ceramides and glycosphingolipids) in Th17, iTreg, and their paired control PR:PROJECT_SUMMARY (Th0) cells. Part 3/5: It includes quantitative targeted measurements of PR:PROJECT_SUMMARY sphingolipids (ceramides and glycosphingolipids) in Th17 cells before(scrambled PR:PROJECT_SUMMARY / control) and after the triple knockdown of SPTLC1,2,3 genes (SPT de novo PR:PROJECT_SUMMARY pathway: sphingolipid metabolism). Part 4/5: It includes quantitative targeted PR:PROJECT_SUMMARY measurements of sphingolipids(ceramides, glycosphingolipids) in Th17 cells PR:PROJECT_SUMMARY before (scrambled / control) and after the knockdown of UGCG gene (GCS pathway: PR:PROJECT_SUMMARY sphingolipid metabolism). Part 5/5: It includes measurements of sphingolipids PR:PROJECT_SUMMARY (sphingomyelins) in Th17 cells before (scrambled / control) and after the PR:PROJECT_SUMMARY knockdown of UGCG gene (GCS pathway: sphingolipid metabolism). PR:INSTITUTE University of Turku PR:DEPARTMENT Systems Medicine, Turku Bioscience PR:LAST_NAME Sen PR:FIRST_NAME Partho PR:ADDRESS Tykistökatu 6B, BioCity, 5th Floor, Turku, Southwest, 20521, Finland PR:EMAIL partho.sen@utu.fi PR:PHONE 0469608145 #STUDY ST:STUDY_TITLE Lipidomic analysis of CD4+ T-cell subsets (Th1,Th2,Th17 and iTreg cells) (part ST:STUDY_TITLE I) ST:STUDY_TYPE MS, untargeted cell-based lipidomics ST:STUDY_SUMMARY Part 1/5: It includes lipidomic analysis of CD4+ T-cell subsets(Th1,Th2,Th17 and ST:STUDY_SUMMARY iTreg cells)and their paired controls(Th0 cells). ST:INSTITUTE University of Turku ST:DEPARTMENT Systems Medicine, Turku Bioscience ST:LABORATORY Systems Medicine ST:LAST_NAME Sen ST:FIRST_NAME Partho ST:ADDRESS Tykistökatu 6B, BioCity, 5th Floor, Turku, Southwest, 20521, Finland ST:EMAIL partho.sen@utu.fi ST:PHONE 0469608145 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENDER Not applicable SU:CELL_COUNTS 5M #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 - Th1_D1 Donors:D1 | Cell Type:Th1 | Treatment:Differentiated RAW_FILE_NAME=5518_LC_20190529_sample_0011.mzdata.xml SUBJECT_SAMPLE_FACTORS - Th2_D1 Donors:D1 | Cell Type:Th2 | Treatment:Differentiated RAW_FILE_NAME=5518_LC_20190529_sample_0008.mzdata.xml SUBJECT_SAMPLE_FACTORS - Th17_D1 Donors:D1 | Cell Type:Th17 | Treatment:Differentiated RAW_FILE_NAME=5518_LC_20190529_sample_0021.mzdata.xml SUBJECT_SAMPLE_FACTORS - Treg_D1 Donors:D1 | Cell Type:Treg | Treatment:Differentiated RAW_FILE_NAME=5518_LC_20190529_sample_0036.mzdata.xml SUBJECT_SAMPLE_FACTORS - Thp_D1 Donors:D1 | Cell Type:Thp | Treatment:T-naive RAW_FILE_NAME=5518_LC_20190529_sample_0025.mzdata.xml SUBJECT_SAMPLE_FACTORS - Thp_CD25_D1 Donors:D1 | Cell Type:Thp_CD25 | Treatment:T-naive RAW_FILE_NAME=5518_LC_20190529_sample_0018.mzdata.xml SUBJECT_SAMPLE_FACTORS - Th0_(Th1/Th2)_D1 Donors:D1 | Cell Type:Th0_(Th1/Th2) | Treatment:Activated RAW_FILE_NAME=5518_LC_20190529_sample_0052.mzdata.xml SUBJECT_SAMPLE_FACTORS - Th0_(Treg)_D1 Donors:D1 | Cell Type:Th0_(Treg) | Treatment:Activated RAW_FILE_NAME=5518_LC_20190529_sample_0041.mzdata.xml SUBJECT_SAMPLE_FACTORS - Th0_(Th17)_D1 Donors:D1 | Cell Type:Th0_(Th17) | Treatment:Activated RAW_FILE_NAME=5518_LC_20190529_sample_0053.mzdata.xml SUBJECT_SAMPLE_FACTORS - Th1_D2 Donors:D2 | Cell Type:Th1 | Treatment:Differentiated RAW_FILE_NAME=5518_LC_20190529_sample_0045.mzdata.xml SUBJECT_SAMPLE_FACTORS - Th2_D2 Donors:D2 | Cell Type:Th2 | Treatment:Differentiated RAW_FILE_NAME=5518_LC_20190529_sample_0012.mzdata.xml SUBJECT_SAMPLE_FACTORS - Th17_D2 Donors:D2 | Cell Type:Th17 | Treatment:Differentiated RAW_FILE_NAME=5518_LC_20190529_sample_0015.mzdata.xml SUBJECT_SAMPLE_FACTORS - Treg_D2 Donors:D2 | Cell Type:Treg | Treatment:Differentiated RAW_FILE_NAME=5518_LC_20190529_sample_0051.mzdata.xml SUBJECT_SAMPLE_FACTORS - Thp_D2 Donors:D2 | Cell Type:Thp | Treatment:T-naive RAW_FILE_NAME=5518_LC_20190529_sample_0027.mzdata.xml SUBJECT_SAMPLE_FACTORS - Thp_CD25_D2 Donors:D2 | Cell Type:Thp_CD25 | Treatment:T-naive RAW_FILE_NAME=5518_LC_20190529_sample_0004.mzdata.xml SUBJECT_SAMPLE_FACTORS - Th0_(Th1/Th2)_D2 Donors:D2 | Cell Type:Th0_(Th1/Th2) | Treatment:Activated RAW_FILE_NAME=5518_LC_20190529_sample_0007.mzdata.xml SUBJECT_SAMPLE_FACTORS - Th0_(Treg)_D2 Donors:D2 | Cell Type:Th0_(Treg) | Treatment:Activated RAW_FILE_NAME=5518_LC_20190529_sample_0048.mzdata.xml SUBJECT_SAMPLE_FACTORS - Th0_(Th17)_D2 Donors:D2 | Cell Type:Th0_(Th17) | Treatment:Activated RAW_FILE_NAME=5518_LC_20190529_sample_0033.mzdata.xml SUBJECT_SAMPLE_FACTORS - Th1_D3 Donors:D3 | Cell Type:Th1 | Treatment:Differentiated RAW_FILE_NAME=5518_LC_20190529_sample_0043.mzdata.xml SUBJECT_SAMPLE_FACTORS - Th2_D3 Donors:D3 | Cell Type:Th2 | Treatment:Differentiated RAW_FILE_NAME=5518_LC_20190529_sample_0023.mzdata.xml SUBJECT_SAMPLE_FACTORS - Th17_D3 Donors:D3 | Cell Type:Th17 | Treatment:Differentiated RAW_FILE_NAME=5518_LC_20190529_sample_0030.mzdata.xml SUBJECT_SAMPLE_FACTORS - Treg_D3 Donors:D3 | Cell Type:Treg | Treatment:Differentiated RAW_FILE_NAME=5518_LC_20190529_sample_0003.mzdata.xml SUBJECT_SAMPLE_FACTORS - Thp_D3 Donors:D3 | Cell Type:Thp | Treatment:T-naive RAW_FILE_NAME=5518_LC_20190529_sample_0031.mzdata.xml SUBJECT_SAMPLE_FACTORS - Th0_(Th1/Th2)_D3 Donors:D3 | Cell Type:Th0_(Th1/Th2) | Treatment:Activated RAW_FILE_NAME=5518_LC_20190529_sample_0001.mzdata.xml SUBJECT_SAMPLE_FACTORS - Th0_(Treg)_D3 Donors:D3 | Cell Type:Th0_(Treg) | Treatment:Activated RAW_FILE_NAME=5518_LC_20190529_sample_0042.mzdata.xml SUBJECT_SAMPLE_FACTORS - Th0_(Th17)_D3 Donors:D3 | Cell Type:Th0_(Th17) | Treatment:Activated RAW_FILE_NAME=5518_LC_20190529_sample_0029.mzdata.xml SUBJECT_SAMPLE_FACTORS - Th1_D4 Donors:D4 | Cell Type:Th1 | Treatment:Differentiated RAW_FILE_NAME=5518_LC_20190529_sample_0017.mzdata.xml SUBJECT_SAMPLE_FACTORS - Th2_D4 Donors:D4 | Cell Type:Th2 | Treatment:Differentiated RAW_FILE_NAME=5518_LC_20190529_sample_0010.mzdata.xml SUBJECT_SAMPLE_FACTORS - Th17_D4 Donors:D4 | Cell Type:Th17 | Treatment:Differentiated RAW_FILE_NAME=5518_LC_20190529_sample_0054.mzdata.xml SUBJECT_SAMPLE_FACTORS - Treg_D4 Donors:D4 | Cell Type:Treg | Treatment:Differentiated RAW_FILE_NAME=5518_LC_20190529_sample_0049.mzdata.xml SUBJECT_SAMPLE_FACTORS - Thp_D4 Donors:D4 | Cell Type:Thp | Treatment:T-naive RAW_FILE_NAME=5518_LC_20190529_sample_0016.mzdata.xml SUBJECT_SAMPLE_FACTORS - Thp_CD25_D4 Donors:D4 | Cell Type:Thp_CD25 | Treatment:T-naive RAW_FILE_NAME=5518_LC_20190529_sample_0024.mzdata.xml SUBJECT_SAMPLE_FACTORS - Th0_(Th1/Th2)_D4 Donors:D4 | Cell Type:Th0_(Th1/Th2) | Treatment:Activated RAW_FILE_NAME=5518_LC_20190529_sample_0019.mzdata.xml SUBJECT_SAMPLE_FACTORS - Th0_(Treg)_D4 Donors:D4 | Cell Type:Th0_(Treg) | Treatment:Activated RAW_FILE_NAME=5518_LC_20190529_sample_0035.mzdata.xml SUBJECT_SAMPLE_FACTORS - Th0_(Th17)_D4 Donors:D4 | Cell Type:Th0_(Th17) | Treatment:Activated RAW_FILE_NAME=5518_LC_20190529_sample_0037.mzdata.xml SUBJECT_SAMPLE_FACTORS - Th1_D5 Donors:D5 | Cell Type:Th1 | Treatment:Differentiated RAW_FILE_NAME=5518_LC_20190529_sample_0056.mzdata.xml SUBJECT_SAMPLE_FACTORS - Th2_D5 Donors:D5 | Cell Type:Th2 | Treatment:Differentiated RAW_FILE_NAME=5518_LC_20190529_sample_0038.mzdata.xml SUBJECT_SAMPLE_FACTORS - Th17_D5 Donors:D5 | Cell Type:Th17 | Treatment:Differentiated RAW_FILE_NAME=5518_LC_20190529_sample_0044.mzdata.xml SUBJECT_SAMPLE_FACTORS - Treg_D5 Donors:D5 | Cell Type:Treg | Treatment:Differentiated RAW_FILE_NAME=5518_LC_20190529_sample_0005.mzdata.xml SUBJECT_SAMPLE_FACTORS - Thp_D5 Donors:D5 | Cell Type:Thp | Treatment:T-naive RAW_FILE_NAME=5518_LC_20190529_sample_0002.mzdata.xml SUBJECT_SAMPLE_FACTORS - Thp_CD25_D5 Donors:D5 | Cell Type:Thp_CD25 | Treatment:T-naive RAW_FILE_NAME=5518_LC_20190529_sample_0047.mzdata.xml SUBJECT_SAMPLE_FACTORS - Th0_(Th1/Th2)_D5 Donors:D5 | Cell Type:Th0_(Th1/Th2) | Treatment:Activated RAW_FILE_NAME=5518_LC_20190529_sample_0032.mzdata.xml SUBJECT_SAMPLE_FACTORS - Th0_(Treg)_D5 Donors:D5 | Cell Type:Th0_(Treg) | Treatment:Activated RAW_FILE_NAME=5518_LC_20190529_sample_0014.mzdata.xml SUBJECT_SAMPLE_FACTORS - Th0_(Th17)_D5 Donors:D5 | Cell Type:Th0_(Th17) | Treatment:Activated RAW_FILE_NAME=5518_LC_20190529_sample_0026.mzdata.xml SUBJECT_SAMPLE_FACTORS - m/z Donors:mass / charge | Cell Type:- | Treatment:- RAW_FILE_NAME=- SUBJECT_SAMPLE_FACTORS - RT Donors:retention time | Cell Type:- | Treatment:- RAW_FILE_NAME=- #COLLECTION CO:COLLECTION_SUMMARY CD4+ T-cells were isolated from human umbilical cord blood as described CO:COLLECTION_SUMMARY previously[1-3]. 1. Ubaid, U. et al. Transcriptional Repressor HIC1 Contributes CO:COLLECTION_SUMMARY to Suppressive Function of Human Induced Regulatory T Cells. Cell Rep 22, CO:COLLECTION_SUMMARY 2094-2106, doi:10.1016/j.celrep.2018.01.070 (2018). 2. Khan, M. M. et al. CIP2A CO:COLLECTION_SUMMARY Constrains Th17 Differentiation by Modulating STAT3 Signaling. iScience 23, CO:COLLECTION_SUMMARY 100947, doi:10.1016/j.isci.2020.100947 (2020). 3. Tripathi, S. K. et al. CO:COLLECTION_SUMMARY Genome-wide Analysis of STAT3-Mediated Transcription during Early Human Th17 CO:COLLECTION_SUMMARY Cell Differentiation. Cell Rep 19, 1888-1901, doi:10.1016/j.celrep.2017.05.013 CO:COLLECTION_SUMMARY (2017). CO:SAMPLE_TYPE T-cells CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY For Th17 cell differentiation, isolated CD4+ cells were activated with a TR:TREATMENT_SUMMARY combination of plate-bound anti-CD3 (750 ng/24-well culture plate well; TR:TREATMENT_SUMMARY Immunotech/Beckman Coulter REF # IM-1304) and soluble anti-CD28 ((1ug/mL; TR:TREATMENT_SUMMARY Immunotech/Beckman coulter REF # IM1376) antibodies in serum-free X-Vivo 20 TR:TREATMENT_SUMMARY medium (Lonza), in the absence (Th0) or presence (Th17) of IL-6 (20ng/ml, Roche, TR:TREATMENT_SUMMARY Cat# 11138600 001); IL-1β (10ng/ml, R&D Systems Cat # 201 LB); TGF-β1 TR:TREATMENT_SUMMARY (10ng/ml, R&D Systems Cat# 240); anti-IL-4 (1 g/ml) R&D Systems Cat# MAB204) TR:TREATMENT_SUMMARY and anti-IFN-γ (1 μg/ml R&D Systems Cat#MAB-285). Differentiation of Th17 TR:TREATMENT_SUMMARY cells was confirmed by measuring IL-17 expression by quantitative real-time PCR, TR:TREATMENT_SUMMARY at 72 hours of Th17 / Th0 culturing. For iTreg cell culturing, after of CD25+ TR:TREATMENT_SUMMARY cells, done using LD columns and a CD25 depletion kit (Miltenyi Biotec), TR:TREATMENT_SUMMARY CD4+CD25− cells were activated with plate-bound anti-CD3 (500 ng/24-well TR:TREATMENT_SUMMARY culture plate well) and soluble anti-CD28 (500 ng/mL) at a density of 2 × 106 TR:TREATMENT_SUMMARY cells/mL of X-vivo 15 serum-free medium (Lonza). For iTreg differentiation, the TR:TREATMENT_SUMMARY medium was supplemented with IL-2 (12 ng/mL), TGF-β (10 ng/mL) (both from R&D TR:TREATMENT_SUMMARY Systems), all-trans retinoic acid (ATRA) (10 nM; Sigma-Aldrich), and human serum TR:TREATMENT_SUMMARY (10%) and cultured at 37°C in 5% CO2. Control Th0 cells were stimulated with TR:TREATMENT_SUMMARY plate-bound anti-CD3 soluble anti-CD28 antibodies without cytokines. For TR:TREATMENT_SUMMARY confirmation of iTreg cell differentiation, we used intracellular staining to TR:TREATMENT_SUMMARY measure, at 72 hours of iTreg culturing, expression of FOXP3 which is the major TR:TREATMENT_SUMMARY transcription factor driving Treg differentiation. Intracellular staining was TR:TREATMENT_SUMMARY performed using buffer sets of Human Regulatory T-cell Staining Kit TR:TREATMENT_SUMMARY (eBioscience/Thermo Fisher Scientific), following the manufacturer’s protocol. TR:TREATMENT_SUMMARY The following antibodies were used: anti-human FOXP3-PE (eBioscience, Cat. No. TR:TREATMENT_SUMMARY 12-4776-42) and rat IgG2a isotype control (eBioscience, Cat. No. 72-4321-77A). TR:TREATMENT_SUMMARY All samples were acquired by a flow cytometer (LSRII) and analyzed either with TR:TREATMENT_SUMMARY FlowJo (FLOWJO, LLC) or with Flowing Software. For Th1 and Th2 cells, purified TR:TREATMENT_SUMMARY naive CD4+ T-cells were activated with plate-bound anti-CD3 (500 ng/24-well TR:TREATMENT_SUMMARY culture plate well) and 500 ng/ml soluble anti-CD28 and cultured in the absence TR:TREATMENT_SUMMARY (Th0) or presence of 2.5 ng/ml IL-12 (R&D Systems) (Th1) or 10 ng/ml IL-4 (R&D TR:TREATMENT_SUMMARY Systems) (for Th2). At 48 hours following the activation of the cells, 17 ng/ml TR:TREATMENT_SUMMARY IL-2 (R&D Systems) was added to the cultures. Differentiation of Th1 and Th2 TR:TREATMENT_SUMMARY cells was confirmed by measuring (using flow cytometry) the expression of T-bet TR:TREATMENT_SUMMARY and Gata3 at 72 hours after cell activation. Briefly, cells were fixed and TR:TREATMENT_SUMMARY permeabilized using the Intracellular Fixation & Permeabilization Buffer Set TR:TREATMENT_SUMMARY (eBioscience / Thermo Fisher Scientific), according the manufacturer’s TR:TREATMENT_SUMMARY protocol. The following antibodies were used: anti-human GATA3-PE (eBioscience, TR:TREATMENT_SUMMARY 12-9966), anti-human T-bet-BV711 (BD, 563320) and corresponding isotype controls TR:TREATMENT_SUMMARY (BV711 Mouse IgG1, BD, 563044 and PE Rat IgG2b, eBioscience, 12-4031-82). TR:TREATMENT_SUMMARY Samples were acquired by BD LSRFortessa™ cell analyzer and data were analyzed TR:TREATMENT_SUMMARY using FlowJo software (FLOWJO, LLC). #SAMPLEPREP SP:SAMPLEPREP_SUMMARY The samples were randomized and extracted using a modified version of the SP:SAMPLEPREP_SUMMARY previously-published Folch procedure. Briefly, 150 µL of 0.9% NaCl was added to SP:SAMPLEPREP_SUMMARY cell pellets, and samples then vortexed and ultrasonicated for 3 minutes. Next, SP:SAMPLEPREP_SUMMARY 20 µL of the cell suspension was mixed with 150 µL of the 2.5 µg mL-1 SP:SAMPLEPREP_SUMMARY internal standards solution in ice-cold CHCl3:MeOH (2:1, v/v). The internal SP:SAMPLEPREP_SUMMARY standard solution contained the following compounds: SP:SAMPLEPREP_SUMMARY 1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine (PE (17:0/17:0)), SP:SAMPLEPREP_SUMMARY N-heptadecanoyl-D-erythro-sphingosylphosphorylcholine (SM(d18:1/17:0)), SP:SAMPLEPREP_SUMMARY N-heptadecanoyl-D-erythro-sphingosine (Cer(d18:1/17:0)), SP:SAMPLEPREP_SUMMARY 1,2-diheptadeca-noyl-sn-glycero-3-phosphocholine (PC(17:0/17:0)), SP:SAMPLEPREP_SUMMARY 1-heptadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine (LPC(17:0)) and SP:SAMPLEPREP_SUMMARY 1-palmitoyl-d31-2-oleoyl-sn-glycero-3-phosphocholine (PC(16:0/d31/18:1)). These SP:SAMPLEPREP_SUMMARY were purchased from Avanti Polar Lipids, Inc. (Alabaster, AL, USA). In addition, SP:SAMPLEPREP_SUMMARY triheptadecanoin (TG(17:0/17:0/17:0)) was purchased from (Larodan AB, (Solna, SP:SAMPLEPREP_SUMMARY Sweden). The samples were vortexed and incubated on ice for 30 min after which SP:SAMPLEPREP_SUMMARY they were centrifuged at 7800 × g for 5 min. Finally, 60 µL from the lower SP:SAMPLEPREP_SUMMARY layer of each sample was collected and mixed with 60 µL of ice cold CHCl3:MeOH SP:SAMPLEPREP_SUMMARY (2:1, v/v) in LC vial. The total protein content in cells was measured by the SP:SAMPLEPREP_SUMMARY Bradford method. SP:PROCESSING_STORAGE_CONDITIONS -80℃ SP:EXTRACT_STORAGE -80℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Chromatographic separation was performed on an ACQUITY UHPLC BEH C18 column (2.1 CH:CHROMATOGRAPHY_SUMMARY mm × 100 mm, particle size 1.7 µm, Waters, Milford, MA, USA). The flow rate CH:CHROMATOGRAPHY_SUMMARY was set at 0.4 ml/min throughout the run with an injection volume of 1 µL. The CH:CHROMATOGRAPHY_SUMMARY following solvents were used for the gradient elution: Solvent A was H2O with 1% CH:CHROMATOGRAPHY_SUMMARY NH4Ac (1M) and HCOOH (0.1%) added. Solvent B was a mixture of ACN: IPA (1:1 v/v) CH:CHROMATOGRAPHY_SUMMARY with 1% NH4Ac (1M) and HCOOH (0.1%) added. The gradient was programmed as CH:CHROMATOGRAPHY_SUMMARY follows: 0 to 2 min 35-80% B, 2 to 7 min 80-100 % B, 7 to 14 min 100% B. The CH:CHROMATOGRAPHY_SUMMARY column was equilibrated with a 7min period of 35 % B prior to the next run. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity UHPLC UNSPSC 41115709 CH:COLUMN_NAME Waters BEH C18 (2.1 mm × 100 mm, 1.7 µm ) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6540 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS The UHPLC-QTOFMS analyses were done with some modifications on two separate MS:MS_COMMENTS instruments. The initial lipidomic results were acquired on a UHPLC-QTOFMS MS:MS_COMMENTS system from Agilent Technologies (Santa Clara, CA, USA) combining a 1290 MS:MS_COMMENTS Infinity LC system and 6545 quadrupole time of flight mass spectrometer MS:MS_COMMENTS (QTOFMS), interfaced with a dual jet stream electrospray (dual ESI) ion source. MS:MS_COMMENTS MassHunter B.06.01 software (Agilent Technologies, Santa Clara, CA, USA) was MS:MS_COMMENTS used for all data acquisition. The SM results for UGCG-silenced Th17 cells data MS:MS_COMMENTS was acquired on a UHPLC-QTOF system from Bruker (Bruker, Billerica, MA, USA) MS:MS_COMMENTS combining an Elute UHPLC binary pump and an Impact II system QTOF system. The MS:MS_COMMENTS samples for this experiments were the same extracts that the ceramide (Cer) data MS:MS_COMMENTS was acquired from and had SM(18:1/17:0) spiked in prior to acquisition. The data MS:MS_COMMENTS was acquired using the Hystar suite of software. MZmine 2 was used for all the MS:MS_COMMENTS untargeted data processing. MS data were processed using the open source MS:MS_COMMENTS software MZmine 2.53. The following data processing steps were applied to the MS:MS_COMMENTS raw MS data: (1) Crop filtering with a m/z range of 350 – 1200 m/z and a MS:MS_COMMENTS retention time (RT) range of 2 to 15 minutes; (2) Mass detection with a noise MS:MS_COMMENTS level of 900; (3) Chromatogram builder with a min time span of 0.08 minutes, MS:MS_COMMENTS minimum height of 900 and m/z tolerance of 0.006 m/z or 10.0 ppm; (4) MS:MS_COMMENTS Chromatogram deconvolution using the local minimum search algorithm with a 70% MS:MS_COMMENTS chromatographic threshold, 0.05 min minimum RT range, 5% minimum relative MS:MS_COMMENTS height, 1200 minimum absolute height, a minimum ration of peak top/edge of 1.2 MS:MS_COMMENTS and a peak duration range of 0.08 - 1.01 minutes; (5) Isotopic peak grouper with MS:MS_COMMENTS a m/z tolerance of 5.0 ppm, RT tolerance of 0.05 minute, maximum charge of 2 and MS:MS_COMMENTS with the most intense isotope set as the representative isotope; (6) Join MS:MS_COMMENTS aligner with m/z tolerance of 0.009 or 10.0 ppm and a weight of 2, RT tolerance MS:MS_COMMENTS of 0.1 minute and a weight of 1 and with no requirement of charge state or ID MS:MS_COMMENTS and no comparison of isotope pattern; (7) Peak list row filter with a minimum of MS:MS_COMMENTS 7 peaks in a row (10% of the samples); (8) Gap filling using the same RT and m/z MS:MS_COMMENTS range gap filler algorithm with an m/z tolerance of 0.009 m/z or 11.0 ppm; (9) MS:MS_COMMENTS Identification of lipids using a custom database (based on UHPLC-MS/MS data MS:MS_COMMENTS using the same lipidomics protocol, with RT data and MS and MS/MS) search with MS:MS_COMMENTS an m/z tolerance of 0.009 m/z or 10.0 ppm and a RT tolerance of 0.2 min. In MS:MS_COMMENTS general, lipids were identified at the total number of carbons and double bonds MS:MS_COMMENTS in the structure as there was insufficient evidence to assign the specific acyl MS:MS_COMMENTS chains. Where the acyl chains are identified these have been confirmed with MS:MS_COMMENTS MS/MS level experiments and/or authentic standards. (10) Normalization using MS:MS_COMMENTS internal standards (PE (17:0/17:0), SM (d18:1/17:0), Cer (d18:1/17:0), LPC MS:MS_COMMENTS (17:0), TG (17:0/17:0/17:0) and PC (16:0/d30/18:1)) for identified lipids and MS:MS_COMMENTS closest internal standard (based on RT) for the unknown lipids, followed by MS:MS_COMMENTS calculation of the concentrations based on lipid-class calibration curves. MS:MS_COMMENTS Identification of lipids was done using an in-house spectral library with MS MS:MS_COMMENTS (and retention time), MS/MS information, and by searching the LIPID MAPS MS:MS_COMMENTS spectral database (http://www.lipidmaps.org). MS/MS data were acquired in both MS:MS_COMMENTS negative and positive ion modes in order to maximize identification coverage. MS:MS_COMMENTS Additionally, some lipids were verified by injection of commercial standards. MS:MS_COMMENTS The identification was carried out in pooled cell extracts. The peak area MS:MS_COMMENTS obtained for each lipid was normalized with lipid-class specific internal MS:MS_COMMENTS standards and with total content of protein. A (semi) quantitation was performed MS:MS_COMMENTS using lipid-class specific calibration curves. Pooled cell extracts were used MS:MS_COMMENTS for quality control, in addition to in-house plasma. The raw variation of the MS:MS_COMMENTS peak areas of internal standards in the samples was on average 15.3% and the RSD MS:MS_COMMENTS of retention times of identified lipids across all samples was on average 0.28%. MS:MS_COMMENTS The RSD of the concentrations of the identified lipids in QC samples and pooled MS:MS_COMMENTS extracts was on average 17.7%. MS:MS_RESULTS_FILE ST001676_AN002734_Results.txt UNITS:Intensities Has m/z:Yes Has RT:Yes RT units:Minutes #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Intensities MS_METABOLITE_DATA_START Samples Th1_D1 Th2_D1 Th17_D1 Treg_D1 Thp_D1 Thp_CD25_D1 Th1_D2 Th2_D2 Th17_D2 Treg_D2 Thp_D2 Thp_CD25_D2 Th1_D3 Th2_D3 Th17_D3 Treg_D3 Thp_D3 Th1_D4 Th2_D4 Th17_D4 Treg_D4 Thp_D4 Thp_CD25_D4 Th1_D5 Th2_D5 Th17_D5 Treg_D5 Thp_D5 Thp_CD25_D5 Th0_(Th1/Th2)_D1 Th0_(Treg)_D1 Th0_(Th17)_D1 Th0_(Th1/Th2)_D2 Th0_(Treg)_D2 Th0_(Th17)_D2 Th0_(Th1/Th2)_D3 Th0_(Treg)_D3 Th0_(Th17)_D3 Th0_(Th1/Th2)_D4 Th0_(Treg)_D4 Th0_(Th17)_D4 Th0_(Th1/Th2)_D5 Th0_(Treg)_D5 Th0_(Th17)_D5 Factors Donors:D1 | Cell Type:Th1 | Treatment:Differentiated Donors:D1 | Cell Type:Th2 | Treatment:Differentiated Donors:D1 | Cell Type:Th17 | Treatment:Differentiated Donors:D1 | Cell Type:Treg | Treatment:Differentiated Donors:D1 | Cell Type:Thp | Treatment:T-naive Donors:D1 | Cell Type:Thp_CD25 | Treatment:T-naive Donors:D2 | Cell Type:Th1 | Treatment:Differentiated Donors:D2 | Cell Type:Th2 | Treatment:Differentiated Donors:D2 | Cell Type:Th17 | Treatment:Differentiated Donors:D2 | Cell Type:Treg | Treatment:Differentiated Donors:D2 | Cell Type:Thp | Treatment:T-naive Donors:D2 | Cell Type:Thp_CD25 | Treatment:T-naive Donors:D3 | Cell Type:Th1 | Treatment:Differentiated Donors:D3 | Cell Type:Th2 | Treatment:Differentiated Donors:D3 | Cell Type:Th17 | Treatment:Differentiated Donors:D3 | Cell Type:Treg | Treatment:Differentiated Donors:D3 | Cell Type:Thp | Treatment:T-naive Donors:D4 | Cell Type:Th1 | Treatment:Differentiated Donors:D4 | Cell Type:Th2 | Treatment:Differentiated Donors:D4 | Cell Type:Th17 | Treatment:Differentiated Donors:D4 | Cell Type:Treg | Treatment:Differentiated Donors:D4 | Cell Type:Thp | Treatment:T-naive Donors:D4 | Cell Type:Thp_CD25 | Treatment:T-naive Donors:D5 | Cell Type:Th1 | Treatment:Differentiated Donors:D5 | Cell Type:Th2 | Treatment:Differentiated Donors:D5 | Cell Type:Th17 | Treatment:Differentiated Donors:D5 | Cell Type:Treg | Treatment:Differentiated Donors:D5 | Cell Type:Thp | Treatment:T-naive Donors:D5 | Cell Type:Thp_CD25 | Treatment:T-naive Donors:D1 | Cell Type:Th0_(Th1/Th2) | Treatment:Activated Donors:D1 | Cell Type:Th0_(Treg) | Treatment:Activated Donors:D1 | Cell Type:Th0_(Th17) | Treatment:Activated Donors:D2 | Cell Type:Th0_(Th1/Th2) | Treatment:Activated Donors:D2 | Cell Type:Th0_(Treg) | Treatment:Activated Donors:D2 | Cell Type:Th0_(Th17) | Treatment:Activated Donors:D3 | Cell Type:Th0_(Th1/Th2) | Treatment:Activated Donors:D3 | Cell Type:Th0_(Treg) | Treatment:Activated Donors:D3 | Cell Type:Th0_(Th17) | Treatment:Activated Donors:D4 | Cell Type:Th0_(Th1/Th2) | Treatment:Activated Donors:D4 | Cell Type:Th0_(Treg) | Treatment:Activated Donors:D4 | Cell Type:Th0_(Th17) | Treatment:Activated Donors:D5 | Cell Type:Th0_(Th1/Th2) | Treatment:Activated Donors:D5 | Cell Type:Th0_(Treg) | Treatment:Activated Donors:D5 | Cell Type:Th0_(Th17) | Treatment:Activated CE(16:0) 2059.3 6301.11 808.73 1750.29 8873.5 10632.82 3975.95 4525.04 1494.02 2071.34 922.48 6108 2343.28 3131.46 1722.47 794.57 9465.83 1575.52 2608.25 996.79 938.51 6150.58 4517.48 2394.85 2963.67 946.46 1174.83 4105.91 5631.59 3159.07 2344.51 3786.61 8099.64 2032.89 5804.47 2725.31 1663.97 1580.98 2230.24 861.44 1441.36 2916.07 1423.06 1082.2 CE(18:1) 53.97 104.84 8.74 53.05 68.75 124.6 162.28 112.03 6.72 79.92 11.12 17.72 16.25 66.15 9.68 35.93 231.66 40.61 82.36 23.79 110.52 141.14 94.12 67.18 40.59 15.65 89.29 65.85 65.62 41.09 26.3 22.74 146.32 13.58 23.99 58.4 10.63 12.37 70.78 10.04 10.32 42.01 14.3 12.53 CE(18:2) 59.76 100.75 10.99 50.43 63.49 207.53 82.84 144.59 8.94 78.09 9.31 33.52 16.13 39.98 16.68 14.06 47.87 45.83 92.98 40.66 124.51 66.28 19 26.34 37.2 32.81 73.62 39.85 54.44 57.6 23.03 29.25 348.61 9.21 34.84 38.17 12.09 17.35 16.95 11.4 16.01 51.28 7.9 9.75 Cer(d18:1/16:0) 13.22 40.17 37.61 28 50.13 42.01 22.38 26 66.9 38.93 1.59 34.24 13.65 12.79 41.76 23.81 31.58 18.15 31.71 96.87 33.2 38.77 42.52 11.95 14.12 31.34 74.16 52.71 16.59 18.46 10.03 52.4 36.82 11.17 48.18 15.92 16.95 15.21 28.28 21.05 47.12 14.08 12.18 48.56 Cer(d18:1/24:0) 19.91 43.98 11.22 58.36 73.35 16.55 27.03 32.82 34.66 73.38 5.6 22.09 15.17 26.29 95.02 20.04 57.05 39.03 58.66 176.78 45.03 124.98 62.76 20.52 28.75 74.99 63.37 39.68 46.08 23.76 4.43 20.64 64.28 8.44 24.13 11.36 14.31 32.33 51.2 10.74 97.2 28.7 10.37 88.3 Cer(d18:1/24:1) 25.87 36.17 29.63 56.86 94.8 49.34 35.16 12.64 77.37 64.29 6.01 24.39 4.65 25.1 58.97 13.53 60.41 26.3 47.72 74.98 47.43 102.39 47.74 13.71 19.3 32.97 61.34 41.95 33.64 26.55 3.3 42.9 37.99 7.35 44.13 12.03 14.9 16.29 25.73 23.44 55.17 29.8 5.96 48.24 Cer(d35:1) 9768.51 29599.38 4508.13 9756.22 49552.83 60979.97 23986.33 21957.9 7911.32 13342.87 5002.9 58871.45 16160.5 17394.82 9590.2 6145 50655.53 8559.95 11575.49 6516.28 5215.49 35662.99 23840.92 16493.32 15747.12 5631.52 9800.98 35336.22 37216.95 22030.5 13410.74 25997.38 44277.31 12126.51 31688.9 27064.73 9147.67 8611.37 12204.22 4646.39 7776.29 15877.25 7889.83 5633.67 Cer(d42:1) 20.62 39.18 11.11 51.32 101.39 17.43 40.05 32.83 25.64 103.97 5.64 35.4 15.85 31.54 102.16 22.05 58.51 30.97 62.47 222.93 54.74 109.86 54.61 18.14 33.37 96.3 79.08 51.95 51.72 28.84 3.88 20.66 77.85 7.95 17.6 6.26 6.78 28.79 51.67 11.64 96.79 31.37 7.15 80.6 LacCer(d18:1/16:0) 5.9 2.25 20.24 13.98 3.65 5.8 0 2.27 41.73 23.66 1.01 4.04 0.92 0 31.86 8.01 4.46 5.87 8.88 114.33 34.54 22.21 18.79 0 1.32 46.25 36.34 9.72 2.8 1.86 8.32 6.01 3.25 6.24 7.8 2.42 3.1 4.84 5.24 12.18 52.39 7.08 6.62 26.75 LPC(16:0) 390.08 912.25 126.6 286.71 316.97 364.04 393.41 695.71 1244.42 548.93 101.47 434.82 161.28 535.38 809.54 258.81 606.51 503.63 1180.26 1560.64 235.33 386.65 284.35 266.78 568.85 845.87 541.87 403.97 378.6 568.13 363.83 195.2 814.59 568.15 93.41 415.21 195.36 294.31 803.69 265.59 663.46 432.92 343.44 1030.72 LPC(16:0e) 19.83 127.12 29.07 100.77 115.99 162.67 18.08 53.34 11.65 69.31 0 60.45 23.46 60.4 87.81 20.65 166.28 58.45 188.1 532.17 32.02 56.83 120.68 31.61 24.78 273.43 27.18 55.48 35.41 43.71 20.63 22 87.36 44.34 68.61 0 8.46 28.54 36.66 17.8 318.25 0 11.93 253.68 LPC(18:0) 207 323.51 28.77 162.37 550.07 296.27 377.87 410.75 607.29 326.92 18.1 525.95 164.69 70.96 135.66 103.84 194.7 205.49 410.27 416.95 119.46 566.55 106.13 108.59 69.6 264.27 198.39 450.76 378.36 355.53 88.07 179.79 592.64 138.22 297.52 195.43 39.19 83.35 265.05 24.5 204.53 122.02 71.82 234.03 LPC(18:1) 1821.34 4830.77 613.21 1756.11 8192.1 9448.15 3361.49 3617.69 1323.54 2009.39 936.54 7589.99 2056.15 3335.23 2071.77 865.14 8088.55 1440.57 2037.1 1129.48 841.94 5473.69 4506.24 1900.09 3753.41 837.28 1735.95 4402.03 4963.85 2958.98 2001.88 3526.97 6161.05 1749.64 6711.53 3417.45 1276.56 1521.9 1793.74 807.87 1345.28 2594.77 1232.26 1180.53 PC(16:0/16:0) 688.51 1261.1 412.42 771.58 1608.64 1204.96 778.46 906.63 975.17 1449.12 167.64 763.73 886.82 1354.14 884.49 609.7 1528.13 1088.78 2497.62 1765.87 1000.01 1454.74 852.19 838.77 1324.33 704 1432.5 1183.12 855.22 877.86 512.61 589.5 1100.92 887.77 761.1 1326.4 500.28 159.17 1828.53 661.94 742.73 1378.32 605.7 640.63 PC(16:0/18:1) 1453.13 2651.27 928.11 2488.91 2537.68 1692.51 1437.3 1835.59 3078.27 4710.86 257.23 1048.98 1057.27 1659.91 3185.43 1569.57 2372.05 1586.64 3754.42 4469.06 3033.72 2482.73 1298.92 907.28 1596.1 1757.76 4210.17 1633.35 1090.11 1788.32 586.08 1200.91 2107.49 974.18 1622.08 1377.53 904.81 706.69 2194.02 1005.13 2420.87 1697.5 746.77 1860.72 PC(16:0e/18:1(9Z)) 34.33 69.26 17.58 135.2 137.63 80.41 26.26 54.19 74.15 267.78 9.44 42.65 25.77 49.56 156.63 53.76 102.12 80.48 148.8 233.54 130.17 133.42 70.99 31.44 64.9 108.4 192.14 63.29 64.84 47.06 17.81 27.95 45.04 30.27 40.79 30.95 17.7 34.62 92.38 23.72 151.26 65.32 17.75 127.2 PC(18:0/18:0) 39.58 116.67 13.39 50.6 246.35 204.81 85.37 85.74 49.11 54.57 22.76 165.36 52.57 50.29 46.84 15.96 256.23 29.06 54.99 28.41 22.95 139.93 82.7 52.2 71.81 25.06 33.31 91.08 134.43 78.55 52.91 91.67 159.41 46.24 139.21 53.71 32.4 44.41 40.14 19.4 38.77 81.32 44.67 31.74 PC(18:0p/18:1(9Z)) 2.82 9.94 1.16 30.13 3.67 4.53 1.31 3.06 3.07 78.56 0.53 1.61 2.37 0.97 16.78 6.9 7.96 19.07 22.57 20.02 40.66 9.45 17.96 3.7 9.06 8.64 53.25 7.28 3.14 1.55 0.81 0.84 3.19 0.51 2.63 4.7 1.12 2.55 14.32 1.16 16.28 9.71 0.52 14.36 PC(30:0) 199.32 324.1 230.1 351.93 56.97 37.42 166.38 205.02 748.67 704.12 7.16 54.11 197.12 246.98 793.79 268.73 70.81 313.4 911.65 2315.45 439.94 91.67 39.71 195.35 322.32 997.81 860.07 73.55 61.78 190.15 419.11 340.22 183.43 717.66 398.72 332.55 368.78 185.37 641.31 443.57 920.23 257.39 463.15 669.52 PC(31:0(OH)) 1684.45 5245.6 693.7 2004.88 10190.95 9617.27 3653.42 3774.84 1783.16 1997.49 1036.13 2167.97 1870.51 2876.31 2101.25 263.35 11268.35 1514.36 2386.45 867.87 791.81 5638.69 4114.42 1939.95 3167.36 839.32 413.44 1345.96 4669.77 3017.74 2244 3401.84 6750.56 1662.99 6636.47 1069.27 1301.13 1792.38 2012.96 939.74 1525.66 3507.97 1694.9 1179.85 PC(31:0) 18.04 37.87 10.54 23.64 43.57 37.53 33.24 35.41 23.4 51.75 2.33 31.43 29.77 50.36 13.31 16.65 39.46 29.68 71 20.2 33 60.3 38.09 21.27 39.61 17.41 43.54 54.86 43.55 30.12 5.05 10.92 46.81 9.65 19.31 40.54 8.44 3 46.24 9.38 8.1 33.43 10.8 7.28 PC(32:1) 267.84 507.54 386.16 562.37 138.95 105.54 180.06 365.08 1187.4 1079.76 11.17 74.78 180.91 315.68 1650.62 501.56 150.42 442.24 1425.63 2768.37 891.47 167.13 101.69 243.78 455.32 1030.96 1488.01 112.61 171.24 269.35 552.15 467.87 288.59 1506.72 521.82 275.21 537.04 460.14 806.38 600.09 1780.69 375.33 1008.12 1019.57 PC(32:2) 17.07 31.95 46.17 30.18 2.07 2.08 5.18 23.84 120.51 71.1 0.31 0 14.05 12.32 164.39 33.12 0 17 91.02 365.26 59.03 2.89 0.66 15.54 23.84 96.94 100.19 3.03 1.27 12.47 185.55 24.72 25.43 149.06 52.07 21.69 112.99 51.08 45.03 77.83 228.66 20.39 73.45 128.75 PC(33:0) 10.84 43.66 5.17 13.27 13.38 13.38 13.51 15.01 14.74 24.95 1.25 12.36 31.64 24.46 9.55 6.33 13.66 11.7 46.17 18.93 15.2 31.21 31.82 19.36 18.58 5.37 16.25 43.69 21.48 36.32 4.02 2.19 26.31 4.86 2.89 20.01 3.12 1.35 17.14 7.04 10.2 22.16 5.93 6.66 PC(33:1) 23.89 52.33 25.32 36.9 9.04 30.79 41.13 48.63 57.02 79.13 3.51 26.03 20.6 39.98 35.2 25 16 33.63 96.82 57.3 45.99 38.87 12.65 17.23 31.02 11.42 69.42 27.62 26.48 46.18 3.7 26 57.01 18.06 18.72 37.55 13.48 8.63 47.73 12.27 21.12 48.07 12.99 17.32 PC(34:2) 454.98 926.71 268.41 1250.34 456.85 277.17 551.87 763.1 1002.21 2516.46 50.62 270.71 368.47 425.79 624.89 817.36 392.77 715.39 1832.87 819.85 1654.98 832.45 248.05 386.25 710.43 294.38 2439.28 534.71 280.29 492.24 316.53 414.03 770.43 295.56 595.53 527.11 432.13 162.68 951.67 272.62 643.21 757.25 222.77 382.67 PC(34:3) 14.86 24.82 24.11 44.39 4.14 4.24 18.41 33.32 56.04 66.66 0.69 2.35 14.28 13.8 98.2 52.66 4.48 11.84 67.95 56.24 95.67 20.8 4.04 26.88 30.32 42.15 156.83 11.41 1.96 14.72 27.9 43.22 36.48 48.28 69.28 19.61 51.34 15.32 34.32 53.06 56.04 32.32 46.82 29.97 PC(35:1) 14.15 47.83 9.13 30.05 29.04 12.54 21.22 25.1 30.4 41.68 2.18 2.59 21.38 27.8 3.21 10.24 38.25 16.21 54.56 16.56 35.73 18.34 26.44 18.54 24.46 10.74 33 34.37 20.64 35.4 1.77 12.03 46.83 0.75 8.27 23.8 1.65 2.53 17.86 1.13 1.83 27.78 0.8 3.44 PC(35:2) 21.9 17.99 9.34 24.51 6.18 7.72 16.79 18.52 27.03 57.62 1.2 4.73 9.6 6.2 7.68 5.01 4.91 15.25 18.37 18.36 32.43 18.29 10.07 7.87 9.28 0.89 47.64 12.99 12.39 2.44 0.78 2.84 16.6 0.72 5.61 8.01 3.18 1.91 15.87 3.21 6.64 15.3 1.4 3.8 PC(36:1) 123.12 216.37 39.41 284.35 517.36 287.77 139.96 145.46 477.69 559.39 47.88 123.45 107.87 123.99 306.94 112.57 461.18 166.37 280.81 695.91 262.33 548.77 290.83 94.15 145.49 346 398.62 296.56 197.4 171.88 20.29 77.34 194.09 47.63 113.94 92.73 47.27 69.17 181.06 42.76 305.24 163.04 30.57 282.77 PC(36:2) 396.8 710.31 241.02 931.42 890.72 605.11 469.61 558.06 763.54 1693.07 88.63 334 308.98 422.07 852.87 479.76 758.07 468.9 948.48 990.86 936.01 441.66 241.38 267.73 468.62 402.53 1351.76 587.38 388.46 516.15 115.42 343.3 749.41 195.03 466.62 389.84 226.83 196.49 565.5 232.86 664.4 544.02 161.47 494.84 PC(36:3) 168.8 345.37 43.55 485.89 219.48 133.24 196.22 274.29 217.8 953.37 24.11 129.61 130.02 126.72 177.86 275.81 245.01 236.33 488.05 203.7 564.07 338.78 116.41 131.08 211.13 72.73 875.91 187.76 106.11 181.27 37.89 119.1 280.33 68.24 182.33 197.5 65.97 52.11 292.65 72.2 248.89 265.04 52.57 149.94 PC(36:4) 21.81 48.96 8.63 90.28 22.15 15.74 43.96 58.95 37.02 204.2 2.32 23.17 21.16 19.06 21.14 55.5 13.03 21.61 84.7 20.75 116.7 38.78 15.49 23.98 36.59 2.63 196.62 32.31 14.17 32.24 13.22 25.84 51.23 13.97 40.7 48.98 12.57 8.79 51.13 12.11 35.24 49.44 3.81 7.9 PC(36:5) 10.03 16.93 7.2 9.7 6.89 2.99 4.03 20.14 30.97 19.33 1.51 10.78 3.41 3.48 3.83 7.94 2.35 4.02 17.48 5.63 14.3 12.28 1.1 0.84 4.56 1.19 18.25 11.21 3.88 9.37 1.1 4.27 4.64 2.82 3.94 5.14 5.35 0.73 5.63 6.14 1.32 4.35 1.43 0.71 PC(38:1) 6.92 8.48 1.76 14.1 2.7 1.5 4.57 1.31 7.58 19.38 0.4 2.7 7.41 5.68 8.33 6.33 2.92 11.43 12.87 19.36 19.02 4.04 1.1 4.92 7.03 7.16 16.4 1.99 2.79 12.99 0.7 2.33 3.61 0.72 1.59 6.2 3.37 3.25 7.91 2.97 8.06 8.63 2.3 7.61 PC(38:2) 16.59 32.85 7.11 40.96 45.48 21.8 32.85 26.19 47.92 75.78 2.92 2.99 21.78 19.77 63.29 16.24 34.33 14.22 50.13 69.61 44.44 49.06 16.61 15.03 32.75 32.1 69.3 12.47 2.13 31.15 5.93 15.68 40.29 4.31 25.14 16.92 17.27 16.15 25.42 9.31 43.53 17.99 8.72 41.05 PC(38:3) 48.02 72.44 33.37 55.03 193.91 128.9 51.34 50.27 79.06 113.35 19.86 67.03 37.41 39.55 70.65 35.7 147.25 40.83 90.14 66.35 68.1 58.14 31.6 25 38.42 25.86 101.7 78.17 79.94 63.73 8.38 24.4 155.75 18.33 71.12 37.88 20.81 19.41 44.5 37.94 42.27 46.95 26.9 31.9 PC(38:4) 87.62 138.36 33.78 98.51 140.95 47.24 83.76 156.79 108 157.12 9.09 61.79 36.81 46.06 44.41 108.44 109.19 47.76 120.25 44.19 162.26 85.15 103.23 34.08 75.7 15.8 225.53 69.44 40.38 81.5 9.26 48.86 94.96 11.1 84.59 60.68 28.75 15.18 62.04 42.92 26.29 82.47 21.72 18.31 PC(38:5) 89.41 175.2 32.19 26.85 254.42 149.08 68.7 92.4 171.89 47.83 20.34 99.41 30.54 32.84 24.9 33.03 183.46 13.14 74.5 21.81 50.89 306.49 86.6 10.96 62.34 8.46 69.95 240.69 123.38 97.16 5.85 34.28 73.82 2.02 69.94 35.27 15.83 7.94 23.04 24.92 14.81 47.04 10.97 10.49 PC(38:6) 14.7 13.09 4.4 10.27 23.83 14.3 11.95 18.17 20.97 26.53 1.9 9.16 7.18 4.23 3.57 6.2 28.23 1.12 21.24 1.08 12.69 61.33 19.28 3.57 18.61 0.64 25.34 34.39 13.04 9.47 0.92 1.44 13.07 0.99 4.34 5.9 0.69 0.6 6.79 4.32 1.21 10.4 1.03 0.81 PC(40:5) 20.45 19.41 14.89 5.61 56.14 26.78 13.37 10.66 46.23 9.77 4.1 13.22 3.06 3.28 9.22 8.27 14.59 4.25 8.65 6.19 8.7 55.79 26.95 0.86 4.33 2.1 16.98 34.91 10.05 15.52 0.65 7.44 3.76 0.9 13.56 11.16 2.93 0.51 2.26 8.55 2.28 7.55 0.75 1.3 PC(40:6) 4.18 1.69 0.82 12.17 66.99 41.98 5.26 2.24 2.95 14.47 6.09 30.93 5.13 2.67 1.52 3.1 38.7 4.03 11.13 2.89 9.4 86.88 44.87 1.27 6.71 1.01 8.34 52.12 37.61 3.12 2.41 2.33 2.57 2.63 6.07 4.4 1.36 2.38 0.87 0.82 3.22 6.52 0.62 2.05 PC(O-32:0) 51.69 102.33 31.83 341.57 190.81 144.48 46 61.74 109.13 665.93 14.52 76.01 69.78 170.38 263.57 129.49 131.73 325.57 524.72 741.6 243.91 205.49 125.52 129.78 175.86 307.21 475.74 127.51 96.47 61.56 46.85 59.93 59.18 145.91 55.21 100.17 46.56 39.9 440.45 55.96 265.55 143.61 56.42 269.07 PC(O-32:1) 13.93 15.15 5.72 36.98 13.1 8.67 8.68 12.38 9.37 73.81 0.75 8.44 3.14 11.46 24.22 17.85 8.94 22.31 37.2 7.44 41.96 8.49 3.36 7.45 12.66 20.54 57.74 4.47 6.25 7.59 3.68 3.84 32.54 4.58 2.41 3.2 4.15 4.91 24.17 3.39 11.37 6.65 2.73 5.31 PC(O-34:2) 10.06 18 5.76 68.39 17.07 9.01 7.74 16.89 14.02 186.25 0.41 9.09 6.9 19.15 32.04 32.51 10.62 55.89 103.05 58.77 75.49 54.88 29.14 20.36 19.05 25.8 142.17 24.48 17.22 17.05 1.61 13.37 23.24 11.49 10.06 17.79 8.72 17.55 62.51 8.12 53.66 25.51 1.17 33.33 PC(O-34:3) 17.12 47.41 6.97 6.73 74.64 113.27 36.31 39.22 21.94 6.13 10.05 77.06 21.66 12.43 22.55 8.2 59.03 19.3 18.45 9.44 9.29 34.32 40.88 16.98 18.78 10.36 3.83 38.75 59.85 29.05 14.78 34.6 64.26 16.95 32.97 37.13 14.32 22.76 19.51 9.82 18.21 13.34 3.62 11.03 PC(O-36:3) 6.34 10.86 2.22 35.85 3.83 5.57 2.43 7.41 2.99 61.93 1.27 1.47 5.02 6.71 15.55 29.98 6.88 14.2 29.94 16.03 38.95 28.01 19.87 8.79 14.76 10.37 48.52 9.03 2.01 9.31 0.9 9.39 2.16 0.53 3.14 7.05 3.69 4.03 16.86 1.67 10.74 6.05 0.91 9.5 PC(O-36:4) 21.68 42.76 1.92 24.08 99.82 98.24 12.47 21.62 3.55 48.49 7.36 54.43 6.7 17.86 18.4 24.12 105.98 13.53 37.43 13.64 29.2 317.66 175.42 2.23 17.88 15.4 32.08 165 97.99 21.65 0 3.55 6.05 0.84 2.39 8.96 1.88 3.44 12.16 2.13 6.47 3.03 0 7.97 PC(O-38:5) 16.95 24.88 3.44 12.71 124 69.59 4.54 23.19 8.67 33.51 5.65 21.22 4.89 15.43 7.16 18.14 76.46 5.58 18.78 6.87 23.42 175.49 97.24 4.29 18.09 2.56 28.02 96.98 52.17 31.19 3.14 5.43 19.21 1.86 15.74 8.66 1.5 0.66 3.16 2.85 5 5.92 2.87 4.69 PE(16:0/18:1) 65.36 61.08 147.5 176.68 19.81 31.47 65.55 78.42 362.73 348.67 7.46 7.78 72.26 142.28 743.72 104.39 75.21 132.96 376.64 1152.64 272.1 67.36 31.12 70.42 139.26 353.02 327.38 32.77 17.78 55.21 166.08 163.38 45.07 297.14 171.91 120.87 190.81 192.24 200.32 216.27 748.69 132.44 183.54 482.4 PE(34:0) 4840 14830.74 2092.18 6370.76 30533.2 27936.01 11224.18 11125.91 7001.55 6147.35 3215.27 19136.85 6161.14 7856.44 6369.11 2040.23 32989.45 3871.4 6068.12 3008.36 2556.53 16419.6 10935.77 6548.14 10118.06 2813.47 3976.89 13266.58 16131.73 9400.24 6580.02 10992.54 18317.14 5837.29 20766.28 9536.71 4653.41 5832.66 5469.12 3065.42 5175.82 10851.29 6366.22 3526.09 PE(34:2) 27.74 30.4 43.25 62.17 11.64 10.18 32.79 29.78 106.18 163.9 3.53 8.86 29.34 49.16 286.65 42.73 12.21 64.94 182.99 417.67 134.16 11.25 10.01 48 77.14 126.79 174.27 6.23 7.57 25.84 88.29 71.61 42.13 161.69 57.23 49.71 96.79 35.32 117.95 95.98 325.07 58.07 108.78 73.88 PE(36:4) 39.54 72.85 24.46 45.95 134.45 55.97 51.43 52.47 85.91 54.8 15.06 52.53 26.43 50.06 81.88 28.08 72.83 27.61 92.6 103.28 61.15 120.76 52.95 7.22 59.34 35.37 69.48 90.76 53.9 44.55 15.71 51.86 52.3 51.55 61.51 9.06 41.77 33.09 46.21 61.83 78.6 61.22 39.05 29.65 PE(38:4) 126.93 248.02 85.82 161.22 703.86 365.79 153.28 186.36 267.14 303.25 63.81 247.59 90.36 162.34 320.96 100.31 561.85 103.1 322.78 351.85 234.39 670.32 330.83 84.79 228.16 131.55 268.44 499.19 296.79 157.65 62.33 94.81 204.49 104.72 154.23 132.83 100.31 81 156.34 115.6 184.22 248.36 93.7 147.1 PE(O-16:0/22:6) or PE(P-18:0/20:5) 216.53 622.93 99.85 384.88 1212.6 1169.79 668.73 436.55 262.62 472.21 109.05 1417.66 327.15 413.79 294.95 227.2 1752.03 156.86 323.5 203.67 200.86 684.63 477.58 307.11 421.93 193.94 345.51 809.44 740.26 566.95 321.17 541.42 590.37 294.98 1221.82 751.08 202.85 322.94 220.1 141.06 275.16 535.94 197.98 162.01 PE(O-38:5) or PE(P-38:4) 58.48 127.71 68.57 65.27 199.56 156.59 80.99 91.51 209.99 65.85 18.6 85.26 39.82 57.63 129.86 36.6 149.25 31.41 99.64 175.31 63.52 93.84 214.21 28.05 65.99 56.92 99.64 278.07 136.32 72.57 34.84 90.2 113.26 46.91 113.51 67.53 40.7 29.33 47.46 77.95 69.62 79.34 50.43 41.75 SM(d16:1/18:1) or SM(d18:2/16:0) 314.89 788.34 71.18 341.2 501.92 228.06 317.67 283.99 126.39 477.35 17.94 231.73 250.86 242.95 250.11 264 559.25 180.03 563.17 311.2 276.08 350.43 267.65 201.02 514.35 210.36 489.58 603.29 69.24 340.29 340.66 29.95 435.97 325.81 0 456.89 204.8 45.01 382.03 142.03 292.37 316.83 189.93 114.22 SM(d18:0/16:0) 667.57 1323.3 1496.03 514.98 1154 454.52 1012.3 921.52 3136.5 1007.48 41.81 288.73 1078.5 1423.8 4177.3 520.22 1208.19 650.12 1426.82 3491.26 831.46 1358.28 1038.43 491.88 1012.71 1933.55 1075.83 738.45 448.31 555.19 1280.44 2008.7 1400.68 2263.73 1787.6 1691.55 1820.99 1546.81 995.74 1425.84 2835.95 825.47 1300.28 2442.71 SM(d18:1/24:0) 859.39 1928.17 412.25 1709.1 2224.91 1300.25 1196.46 1655.11 1233.64 2693.96 299.61 663.94 727.52 989.44 3922.32 406.56 3733.23 1413.42 2336.11 4322.54 1100.99 10291.61 5723.56 448.7 1131.21 2552.06 1052.88 1891.51 2542.31 1279.58 191.45 344.17 1943.83 528.83 468.86 717.06 373.04 544.48 1831.39 412.5 3647.68 1849.44 411.47 3395.11 SM(d32:1) 536.17 1043.08 298 425.45 346.79 35.55 433.44 784.71 1062.76 665.74 11.55 70.75 431.94 216.22 941.77 351.11 111.45 249.68 784.53 1137.13 313.45 780.35 127.2 170.36 610.16 592.94 491.01 344.87 55.86 511.49 578.25 404.87 546.41 830.43 425.35 601.98 571.41 337.76 504.38 380.91 780.85 388.74 342.36 436.28 SM(d34:1) 8249.99 18942.04 6517.68 7186.55 16758.89 11467 12804.52 15203.07 18467.45 11999.5 1691.88 9981.83 6259.4 6377.99 17433.05 6480.68 20497.94 7633.99 14862.98 29030.43 8603.6 23328.91 10005.33 5466.28 9020.37 14599.7 12486.85 16048.09 11367.95 10680.16 9049.89 10767.01 16947.02 11063.6 12599.93 11336.59 7877.08 5325.68 10671.44 8976.91 16401.65 9408.8 8083.81 11419.07 SM(d35:1) 1198.83 4114.21 338.65 1033.86 4823.42 4126.07 2473.16 2573.9 943.51 1404.67 484.75 5520.77 1417.27 1133.45 1036.28 629.84 5388.07 802.59 1620.39 812.27 607.52 4219.35 1953.13 1556.21 1796.22 735.09 1082.65 3331.44 3561.8 2059.08 1619.26 2098.46 4598.77 1209.7 2941.87 2523.08 1035.5 936.46 1609.49 589.93 1049.65 1774.5 772.29 752.31 SM(d36:1) 290.49 753.76 178.48 101.16 1876.96 1084.43 623.97 432.96 334.89 436.34 104.84 452.62 246.71 254.08 716.31 135.73 1779.31 134.53 390.31 1334.58 231.62 1081.52 849.67 236.29 299.76 544.15 270.23 581.44 964.6 547.88 214.99 319.5 737.22 292.4 341.97 422.14 264.64 329.01 310.56 197.34 743.42 510.05 290.41 508.3 SM(d40:1) 362.66 116.2 319.27 389.67 1133.02 430.5 735.43 550.34 1131.7 562.25 140.34 384.87 339.7 399.1 1956.01 169.08 947.18 270.6 489.3 3209.01 338.78 3335.19 1026.99 316.86 498.46 1348.72 329.23 849.9 1023.69 451.95 175.06 221.76 1001 394.24 381.17 466.1 250.51 364.1 440.26 424.24 2010.98 929.1 546.86 1658.29 SM(d42:1) 151.68 210.09 184.92 284.8 69.1 84.76 411.09 124.76 835.12 67.74 60.03 74.24 184.14 122 1597.84 138.36 477.82 62.48 86.28 342.31 172.98 312.59 283.92 145.31 68.29 208.63 206.17 178.57 150.97 99.67 81.4 120.21 202.51 131.23 307.18 120.82 345.06 468.66 146.06 305.33 594.67 314.35 235.42 566.82 SM(d42:2) 44.22 30.92 75.75 16.09 49.73 0 56.65 90.97 387.81 19.36 10.06 56.01 23.96 26.95 82.17 32.05 79.21 31.68 29.52 252.05 11.89 91.71 33.4 16.47 67.04 102.64 56.53 20.42 76.14 58.44 28.42 27.05 99.66 37.19 37.58 79.32 185.66 12.83 30.39 103.51 255.3 28.45 106.58 47.35 SM(d42:3) 704.82 840.02 1120.05 433.64 1410.86 950.72 1253.76 932.25 3814.74 1056.23 181.69 548.29 721.33 675.95 2097.65 293.12 2484.63 566.01 629.03 2382.52 910.88 1973.52 1283.08 340.77 490.41 1113.73 1067.34 1013.54 1233.39 905.09 616.78 1185.78 1440.33 532.33 1292.22 752.88 521.72 473.38 675.73 1192.21 1335.29 1213.43 948.75 1130.67 TG(14:0/16:0/18:1) 52.54 118.52 17.52 633.38 118.05 94.56 77.64 125.57 60.97 1428.03 10.8 27.92 11.4 74.03 1405.97 193.43 50.38 71.98 262.05 838.32 612.25 73.05 36.91 20.2 37.51 394.93 644.68 20.67 25 53.54 48.74 62.1 230.88 276.42 142.57 30.04 159.64 441.38 124.38 23.01 576.49 23.32 43.92 379.78 TG(14:0/18:1/18:1) 96.7 267.63 29.11 1346.29 96.1 98.05 148.86 310.56 93.89 2860.86 14.8 83.59 39.5 100.22 1381.98 391.25 163.68 87.23 313.82 762.98 1302.04 106.18 55.94 35.17 70.31 353.05 1304 62.93 54.95 127.26 58.89 107.82 346.69 266.51 185.89 59.97 191.79 420.04 133.45 34.74 592.35 46.71 49.38 391.74 TG(14:0/18:2/18:2) 2.58 11.48 2.55 93.01 7.35 3.55 18.33 71.39 11.9 235.97 0.45 0 1.52 3.43 87.71 17.83 6.04 4.01 30.49 56.63 100.24 2.58 1.58 2.4 1.37 16.35 88.5 1.82 2 7.9 1.22 1.65 22.12 27.49 7.6 1.4 16.08 31.49 8.99 4.63 34.91 1.39 3.98 23.05 TG(16:0/16:0/12:0) 18.31 69.5 9.22 52.34 102.14 74.4 51.26 36.1 49.68 127.51 13.09 19.61 25.58 46.86 178.33 16.51 120.62 55.62 85.35 151.83 43.31 39.98 53.75 33.15 36.05 74.8 52.76 24.3 36.06 25.15 33.67 54.02 128.26 47.08 48.92 14.66 33.59 57.35 71.72 10.13 82.36 36.8 24.67 71.46 TG(16:0/16:0/16:0) 60.73 191.61 25.45 288.8 290.55 279.35 125.04 147.09 62.69 658.4 27.2 163.96 73.31 146.93 653.25 114.63 291.43 115.4 245.69 382.03 272.81 183.89 134.19 73.27 111.57 197.87 333.13 127.81 183.31 121.97 81.21 110.68 282.29 107.86 184.99 76.98 107.91 207.07 231.32 34.37 275.36 86.26 56.86 232.14 TG(16:0/18:0/18:1) 43.65 134.54 10.86 727.86 81.09 143.42 49.7 101.22 52.59 1526.22 11.2 47.07 30.01 50.35 342.84 229.84 116.87 64.18 140.35 285.47 584.43 63.1 37.38 22.16 40.93 158.17 582.67 41.41 76.22 76.61 34.5 76.92 165.53 29.34 76.38 48.6 32.74 98 84.1 12.66 163.37 48.81 21.66 130.85 TG(16:0/18:2/12:0) 6.78 7.35 5.62 68.96 19.18 23.34 9.75 22.26 16.52 142.04 2.11 5.29 5.24 18.15 228.53 12.13 10.19 20.44 44.58 158.8 44.4 5.35 8.6 9.41 2.23 71.34 55.09 1.87 15.7 16.07 21.13 3.3 113.74 119.59 9.64 1.64 32.32 77.21 22.95 6.19 119.53 4.25 6.8 74.16 TG(16:0/18:2/18:2) 69.04 238.28 21.42 631.25 97.17 137.59 158.81 379.08 87.26 1348.89 11.13 72.74 32.21 56.83 216.54 198.67 107.33 29.98 143.15 114.36 680.03 64.03 46.53 25.59 44.33 53.17 600.61 49.79 60.89 127.44 34.92 59.65 331.52 58.16 145.46 28.49 56.41 81.97 48.62 21.95 111.81 41.31 16.77 69.62 TG(16:0/18:2/18:3) 62.63 165.32 19.14 186 278.5 187.62 136.74 138.51 55.12 332.81 23.66 36.31 59.49 58.76 34.42 53.78 309.73 45.71 75.8 27.98 213.93 48.2 117.73 52.44 30.62 23.88 103.02 7.25 62.55 76.56 36.99 119.68 152.3 43.28 119.8 20.92 37.23 51.68 55.18 19.79 59.11 78.42 17.93 33.66 TG(16:0/18:2/22:6) 1.62 16.76 0.87 48.49 0 4.55 26.81 50.32 6.38 82.2 0.21 0 0.54 1 3.27 2.03 0 0.85 2.86 0.35 38.17 1.97 2.85 0.44 0.93 0 25.07 2.59 1.27 7.68 0.87 1.38 12.81 0 2.6 0.85 0.5 0.38 1.42 0.46 0.59 0.86 0.36 0.31 TG(16:0/22:5/18:1) or TG(20:4/18:1/18:1) 46.43 265.17 13.07 351.43 3.68 4.64 134.39 368.4 82.69 656.62 0.67 2.15 2.34 15.28 34.53 136.24 2.98 5.85 24.48 8.75 428.55 6.25 16.28 2.58 13.3 3.43 362.02 2.02 7.67 90.73 2.77 29.49 214.32 1.92 117.46 1.97 10.44 5.91 2.25 6.42 14.86 5.45 1.08 1.64 TG(16:1/18:1/12:0) 21.54 38.4 8.52 200.36 39.52 60.76 35.98 30.95 33.54 407.7 5.23 20.46 17.88 28.93 643.86 50.74 54.79 38.28 96.98 443.28 152.93 30.12 24.98 8.74 19.89 209.54 164 31.8 35.65 35.54 39.75 27.25 132.97 192.19 56.81 4.67 79.22 207.46 57.04 13.61 296.66 10.79 23.23 203.54 TG(18:0/18:0/18:0) 92.83 320.05 40.91 98.62 484.19 615 196.8 235.1 84.28 119.82 50.93 201.95 128.02 170.92 103.1 27.6 507.63 81.31 135.98 54.87 39.32 337.17 233.23 101.16 152.94 48.9 38.95 165.09 260.22 167.81 125.86 183.66 363.14 80.37 267 104.56 76.09 87.86 114.77 41.83 72.03 148.7 68.68 65.68 TG(18:0/18:1/20:4) 44.62 55.67 12.44 135.92 11.88 9.18 78.68 145.29 52.44 292.97 0.78 4.03 4.04 2.07 35.84 29.96 9.69 7.93 25.43 12.95 131.55 14.51 17.03 4.5 15.68 14.08 112.22 3.56 3.73 82.59 0.93 17.75 134.02 2.94 79.44 1.39 12.38 3.77 5.1 1.98 5.95 5.77 3.76 12.11 TG(18:1/12:0/18:1) or TG(18:2/16:0/14:0) 21.06 125.8 12.34 385.14 52.56 77.31 75.61 93.99 42.5 797.09 5.12 37.27 19.61 44.56 914.1 104.36 70.38 29.7 125.42 537.03 342.25 15.31 26.79 28.25 26.67 227.61 342.18 10.02 39.66 55.64 34.87 20.22 229.7 314.12 101.01 4.09 139.97 303.99 51.71 22.34 440.42 22.35 31.78 267.4 TG(18:1/18:1/16:0) 284.62 789.92 77.08 2907.98 613.8 754.31 430.11 747.56 247.81 5612.81 64.37 370.46 188.71 318.42 1249.93 763.52 728.35 215.52 522.59 707.03 2497.59 487.93 308.39 168.46 265.82 382.39 2575.84 246.74 330.62 414.35 165.68 366.78 950.04 234.37 629.88 213.44 245.61 404.6 286.44 85.87 542.35 252.93 106.92 384.15 TG(18:1/18:1/18:1) 346.4 992.09 106.62 1701.99 1095.09 1243.4 603.07 903.04 293.88 3067.9 119.55 625.81 300.86 395.12 575.33 484.96 1236.46 245.38 477.68 329.28 1419.38 793.76 529.47 261.18 389.58 213.36 1471.99 444.73 649.85 571.97 290.58 541 1396.14 251.61 887.46 295.77 233.63 292.3 288.85 124.41 317.86 406.56 177.73 239.92 TG(18:1/18:1/22:6) 8.07 42.73 3.61 33.66 2.32 0 49.62 66.14 21.52 92.15 0 2.13 0 0.98 0.65 16.28 0 0.79 1.26 1.12 47.35 2.49 1.88 0 0 0.28 41.03 1.23 0 40.62 0 0 46.67 0 5.9 0 0.43 0 0.67 0.97 0.48 0.88 0 0.3 TG(18:1/18:2/18:2) 148.41 502.92 51.35 684.97 378.93 425.78 401.47 708.55 233.65 1207.69 39.81 165.05 102.12 169.3 139.5 212.46 432.68 83.96 180.25 82.04 674.74 220.32 196.68 77.56 169.66 51.13 561.08 129.72 223.61 299.37 107.6 199.75 607.75 81.99 450.21 87.38 91.98 100.25 100.52 51.61 98.7 160.38 51.23 81.76 TG(18:2/18:1/16:0) 181.12 550.09 43.04 2064.9 214.49 253.55 318.49 685.92 139.06 4252.3 21.14 169.43 58.59 153.83 748.27 579.9 204.13 99.89 344.05 405.56 2021.37 146.87 120.7 63.77 134.66 195.26 1944.68 109.01 117.01 266.56 61.85 178.69 656.99 163.01 372.63 64.11 149.43 258.87 130.11 38.73 345.92 114.62 45.31 233.68 TG(18:2/18:1/18:1) 228.53 696.04 57.69 1364.05 459.01 452.7 462.27 874.11 198.35 2718.15 39.09 189.6 108.46 190.4 313.11 481.93 437.66 99.87 266.28 163.78 1485.34 238.63 217.97 101.79 197.22 92.73 1335.91 159.45 216.17 428.63 107 239.75 900.22 104.4 482.96 79.74 114.55 118.09 138.49 64.34 154.42 179.06 66.95 89.96 TG(18:2/18:2/18:2) or TG(18:3/18:2/18:1) 32.29 108.31 13.15 150 149.8 110.64 82.73 362.18 76.98 271.87 14.59 44.04 41.64 44.58 37.74 41.09 186.83 25.35 36.91 23.27 301.46 80.25 71.32 43.65 56.02 16.79 226.52 38.41 84.16 76.38 44.04 92.98 198.57 34.01 101.01 32.3 27.29 28.43 34.97 16.47 33.38 52.51 20.33 16.49 TG(18:2/22:5/16:0) 48.47 174.51 6.6 160.28 4.11 7.01 103.13 90.9 24.68 103.55 0.32 5.94 1.65 4.01 12.16 53.94 5.23 0.85 11.62 0.93 73.62 6.46 7.81 2.92 2.55 1.19 51.88 4.85 3.3 84.9 0.79 7.57 165.04 3.25 56.8 3.05 1.34 1.93 5.27 2.98 2.18 2.45 0.64 0.6 TG(46:0) 31.64 156.05 14.76 144.39 150.05 276.26 112.17 73.33 44.27 327.49 16.53 65.17 36.59 71.2 464.84 48.73 248.45 66 131.12 300.7 124.33 87.27 113.21 35.68 51.76 160.47 143.73 46.45 75.24 63.38 64.31 65.08 151.64 87.99 98.55 42.92 64.11 135.82 116.04 19.3 196.96 47.15 34.22 159.92 TG(47:0) 35.83 53.03 15.12 31.77 138.14 126.49 67.92 39.93 24.17 26.96 18.44 18.78 22.01 57.05 18.64 6.19 87.21 18.75 29.15 19.55 19.98 107.75 51.47 43.42 50.96 11.77 24.32 26.95 60.41 31.44 42.22 38.41 111.93 18.55 54.86 18.41 17.44 19.98 42.03 17.2 27.36 46.12 25 24.59 TG(47:1) 9.38 6.71 4.35 12.22 14.99 39.32 32.78 28.14 13.95 46.1 3.93 22.91 11.67 14.29 25.31 5.94 32.01 15.97 17.66 16.9 13.15 14.84 30.62 8.64 6.18 8.71 18.87 21.47 18.44 4.85 11.12 15.55 96.25 16.98 14.96 5.68 5.77 10.71 12.53 4.21 5.72 14.52 5.62 8.41 TG(48:0) 32.1 106.64 12.2 107.47 107.88 113 63.03 65.76 18.62 222.62 14.06 67.52 37.57 49.64 246.63 40.04 116.39 47.27 90.26 135.21 96 78.28 51.21 25.61 49.78 73.81 131.46 56.53 77.57 57.65 31.04 59.77 112.23 36.48 81.19 30.02 37.5 78.52 88.47 16.85 107.01 32.42 18.84 87.62 TG(48:1) 20.01 46.37 8.41 261.16 27.14 28.25 25.24 61.96 28.17 499.68 0.54 7.43 6.91 39.91 550.24 70.55 55.77 31.4 99.08 313.37 208.56 4.77 17.24 13.11 31.33 171.43 251.48 13.66 16.12 38.11 13.23 19.98 87.85 123.25 45.09 18.35 68.38 191.39 54.31 11.21 230.81 6.68 17.4 161.41 TG(48:3) 10.45 24.39 1.48 76.65 16.75 6.94 3.19 35.77 18.92 183.99 0.35 4.74 3.76 12.42 168.32 19.24 12.94 14.51 32.19 101.76 73.65 2.19 4.17 1.16 5.22 38.75 72.41 4.67 4.13 13.69 10.73 10.64 63.87 86.66 18.56 2.84 23.17 51.82 16.21 8.16 82.53 6.16 5.55 53.05 TG(49:0) 31.93 47.64 4.28 16.98 67.17 147.15 48.26 33.15 15.44 29.57 6.93 36.67 33.74 30.1 19.17 13.04 78.16 29.17 34.43 10.66 9.04 58.74 49.56 16.83 26.93 6.68 27.28 28.15 39.83 22.15 17.64 50.01 125.05 9.47 51.75 20.77 12.87 13.31 23.75 7.73 14.13 23.72 8.34 17.67 TG(49:1) 15.05 37.26 2.23 77.05 10.23 29.54 29.68 29.97 5.05 100.76 1.82 3.89 11.07 20.46 34.11 10.03 44.52 16.38 26.3 11.85 55.59 18.15 16.17 7.08 11.19 6.58 47.72 4.36 18.62 23.21 5.14 29.57 90.17 10.15 12.72 9.99 9.11 9.08 18.95 4.87 16.1 8.64 5.52 8.79 TG(49:2) 7.5 5.26 2.27 38.09 31.07 29.45 17.21 22.81 6.46 78.65 0.89 19.64 2.47 8.93 14.94 10.6 5.25 10.83 28.11 10.52 28.97 3.39 8.99 15.72 9.6 5.13 21.56 2.88 13.54 20.16 1.88 7.4 69.76 5.67 8.86 3 9.03 5.43 5.03 5.73 14.11 3.41 2.79 6.89 TG(50:0) 58.79 170.72 23.15 203.52 236.68 274.8 107.9 122.66 53.95 396.12 28.79 164.8 69.49 98.22 268.25 87.68 262.45 83.14 131.13 202 142.56 173.08 122.93 69.61 91.35 123.42 184.05 114.22 128.15 115.66 69.78 115.57 214.95 59.37 188.38 66.81 58 93.53 142.22 21.51 150.27 86.11 39.55 124.37 TG(50:1) 122.23 328.76 35.69 1550.15 229.28 252.02 155.68 279.26 107.13 3374.65 25.89 137.3 63.67 155.25 1371.54 471.85 235.64 156.33 448.61 768.71 1524.77 146.8 105.68 72.28 122.01 389.52 1540.51 119.56 130.88 169.94 75.88 143.9 396.09 175.17 253.29 77.32 167.73 406.27 244.32 35.65 520.05 88.77 56.65 386.16 TG(50:2) 34.93 103.9 8.37 543.48 53.84 62.27 62.04 111.64 35.34 1043.29 6.84 49.15 20.34 58.95 585.03 132.91 71.48 37.59 135.59 307.61 413.65 39.37 37.16 22.12 37.54 157.42 493.48 28.31 46.21 66.52 28.88 59.04 131.4 120.64 67.98 19.37 78.74 179.83 55.91 17.2 253.26 34.5 23.71 172.32 TG(50:3) 11.64 61.27 5.02 224.67 3.35 10.86 17.17 88.44 20.63 443.67 0.57 2.65 4.44 11.47 226.88 58.8 11.57 13.84 53.19 122.48 194.48 3.04 1.35 2.47 7.6 51.04 213.13 3.59 1.77 16.09 8.21 13.84 92.26 66.84 27.1 2.65 28.73 65.67 15.24 5.25 109.58 8.58 11.15 65.81 TG(51:1) 3.3 3.95 0.93 75.43 12.06 6.17 3.21 26.03 4.59 154.98 0.38 1.98 6.82 7.3 11.94 20.4 12.57 11.13 19.24 11.96 33.44 4.88 7.38 1.84 3.93 2.54 25.26 3.76 10.03 4 2.33 5.86 31.81 1.6 9.96 3.05 3.7 6.92 6.19 2.04 9.14 2.21 1.95 1.26 TG(51:2) 0.64 3.2 0.32 42.95 3.56 3.41 1.44 8.5 1.07 82.21 0 0 1.08 1.42 6.05 8.77 2.87 5.74 7.85 4.44 27.62 1.74 1.13 0.51 1.34 2.19 20.54 1.3 1.28 0.97 1.49 1.16 13.15 2.65 4.75 1.22 0.61 3.11 0.8 0.94 2.22 2.25 0.36 2.51 TG(51:3) 3.08 3.48 0.25 36.22 4.82 3.5 8.89 23.05 5.23 91.68 0.33 4.21 0.81 4.87 1.34 5.73 4.9 1.16 10.86 7.53 38.63 2.89 2.43 1.5 3.17 0.6 23.54 1.36 1.78 5.67 0.81 4.64 23.03 2.1 2.21 0 1.88 2.31 2.68 0.67 2.08 1.28 0.76 1.49 TG(52:0) 69.24 178.46 26.91 98.53 331.35 341.82 127.23 157.09 61.56 135.7 32.37 149.86 83.89 110.04 90.13 29.73 324.95 60.19 104.17 70.49 46.82 230.43 146.89 70.74 103.55 54.2 53.96 118.4 194.94 112.61 85.71 125.67 235.74 65.26 126.95 68.21 52.9 61.27 90.03 28.56 69.54 109.84 48.25 57.21 TG(52:2) 90.12 240.13 24.23 907.13 207.79 256.69 173.71 257.84 75.14 1570.58 24.33 156.66 63.17 94.69 443.98 207.79 232.43 71.9 172.26 236.93 645.29 162.16 99.33 66.13 92.02 133.64 795.83 120.07 136.68 153.54 52.95 131.54 347.61 81.68 206.91 84.53 79.11 141.58 102.97 32.33 190.54 90.66 36.07 133.86 TG(52:3) 65.7 190.41 15.33 724.65 119.78 145.06 129.59 264.25 64.67 1378.18 9.74 92.98 35.19 52.9 297.14 183.69 118.44 40.21 138.51 169.01 588.43 57.79 60.15 26.95 54.3 80.94 671.75 70.72 74.96 121.11 29.31 62.69 240.78 70.5 115.63 44.2 60.89 102.57 66.36 16.88 142.88 38.95 22.58 94.53 TG(52:4) 23.03 142.38 9.4 286.94 50.02 24.28 70.52 180.26 33.53 593.13 5.16 63.98 15.63 24.52 104.2 92.24 52.13 18.35 40.15 53.4 279.62 26.33 31.1 22.34 26.19 17.15 299.82 42.27 36.83 50.02 8.47 39.77 134.99 19.78 79.22 32.72 18.83 29.57 20.98 7.49 43.35 5.38 11.69 27.1 TG(52:5) 8.41 41.26 4 138.05 16.28 57.9 62.26 48.8 3.19 256.3 1.1 7.94 3.45 4.22 46.13 34.66 10.83 11.75 60.99 26.81 134.45 6.75 6.22 3.34 10.86 19.53 128.25 3.28 13.46 5.78 3.56 33.71 52.25 12.43 27.53 7.27 4.45 8.71 8.54 2.02 10.28 6.39 1.54 14.06 TG(52:6) 0.83 5 1.27 21 3.02 0 13.02 20.89 3.45 23.1 0.87 3.01 0.84 3.74 5.59 7.65 3.08 0.76 1.46 1.66 37.29 3.83 1.14 1.8 3.44 1.11 25.5 1.73 6.22 5.86 1.1 2.46 7.02 1.3 2.99 1.07 1.36 2.33 1.37 1.33 1.15 1.06 0.62 0.63 TG(53:2) 3.25 14.66 0.81 59.53 3.56 3.11 4.35 3.04 0.88 116 0 2.82 0.82 1.22 8.67 14.37 7.22 1.11 8.9 7.08 37.62 3.05 2.45 1.86 4.75 2.14 28.05 1.62 1.55 5.39 0.74 2.66 15.01 0.76 5.3 2.4 0.97 2.14 3.32 0.45 1.03 0.86 1.47 3.42 TG(53:3) 6.1 30.79 0.42 57.53 5.6 3.51 4.28 44 1.7 124.15 1.36 0 1.36 1.52 8.88 14.69 3.15 2.06 17.5 6.48 51.97 2.52 3.21 0.92 1.41 0.72 44.53 2.18 1.71 4.62 1.29 1.24 27.03 0.99 4.89 1.17 1.26 1.03 1.37 0.49 2.3 1.41 0.4 3.42 TG(53:4) 2.11 21.33 0.54 17.94 3.55 3.84 1.75 29.31 3.24 69.14 0.37 2.56 0.84 1.37 1.56 12.5 2.37 1.09 3.7 3.77 31.8 5.36 1.32 1 0.86 1.61 14.9 0 1.78 3.47 1.4 1.59 8.52 0.6 2.27 0 0.58 0.72 2.88 0.86 1.34 0.97 1 0.41 TG(54:1) 11.13 23.44 6.28 106.47 57.7 15.63 28.88 29.35 20.34 216.73 3.64 31.95 14.51 13.19 58.39 34.08 22.56 21.29 33.08 45.77 77.06 44.03 11.06 12.16 9.15 29.4 78.09 10.67 28.43 35.92 8.71 23.47 83.58 12.08 49.02 13.81 14.09 22.16 32.46 3.31 30.36 12.89 3.46 18.28 TG(54:2) 28.15 60.64 6.23 262.36 62.94 81.15 45.74 53.31 22.42 514.98 6.61 55.61 22.28 26.92 91.78 91.08 97.04 22.21 28.62 66.28 209.33 58.1 37.42 19.17 18.84 38.22 242.24 32.45 37.41 57.11 14.01 34.16 56.65 16.99 64.61 28.36 15.42 28.46 29.32 7.94 37.65 24.29 3.68 27.04 TG(54:3) 138.67 332.86 41.96 650.2 462.06 550.28 213.06 328.01 121.7 1142.19 49.13 321.83 127.2 159.28 245.75 166.79 464.35 91.98 181.38 136.4 499.23 337.69 199.71 109.95 157.32 89.1 631.42 219.59 277.65 248.68 118.28 215.71 524.49 90.13 356.58 163.36 88.5 101.33 121.16 45.91 124.45 137.22 66.35 97.03 TG(54:4) 99.54 297.27 22.15 597.96 228.89 292.59 226.01 379.08 93 1169.56 17.56 129.28 51.48 67.06 125.3 199.94 192.06 43.23 115.47 32.97 554.97 158.93 82.64 49.95 83.5 44.77 648.2 115.62 97.88 202.2 42.97 102.52 444.03 56.28 248.59 41.05 45.49 54.98 59.86 28.69 67.71 71.75 31.41 43.05 TG(54:5) 36.06 257.45 23.01 311.81 231.52 270.13 248.42 329.58 91.28 627.06 23.97 171.13 48.09 80.82 75.04 100.98 237.89 45.71 75.63 47.05 345.82 112.12 77.2 54.5 57.69 25.03 319.03 82.05 142.61 162.31 50.03 121.32 422.12 47.34 224.5 62.66 36.84 45.5 60.21 33.5 46.05 76.95 25.8 22.7 TG(54:6) 8.16 57.98 7.13 72.88 96.58 87.14 75.92 67.59 40.45 126.87 14.08 58.47 34.05 35.57 23.61 20.81 108.41 7.55 24.26 11.27 179.67 32.57 33.4 32.76 42.72 11.65 114.06 49.23 83.84 42.68 31.5 57.15 174.91 19.2 72.28 20.3 19.18 18.95 22.71 15.37 16.11 30.2 9.3 11.54 TG(56:2) 12.05 30.39 0.75 82.58 4.32 4.64 8.98 6.31 6.45 200.44 1.85 5.11 1.12 9.67 33.06 38.66 11.29 9.3 17.38 28.8 78.65 5.52 3.24 5.21 5.41 11.74 94.2 6.36 9.15 3.17 0 3.46 34.11 2.34 12.01 2.44 1.89 7.67 10.31 0.87 17.04 2.93 2.09 16.33 TG(56:3) 18.56 43.47 5.94 214.86 32.95 52.48 38.04 44.25 15.04 411.82 1.38 4.56 2.69 20.36 54.72 76.07 21.58 6.67 37.45 26.55 194.74 10.88 10.13 3.58 14.01 11.68 190.84 13.85 11.91 27.99 10.74 18.78 83.26 10.79 60.87 6.87 8.64 19.88 12.56 4.3 26.15 6.81 5.22 16.18 TG(56:4) 59.93 150.71 11.95 444.24 22 5.16 87.99 141.24 32.16 897.69 2.04 8.38 8.48 2.99 68.24 149.41 8.31 13.58 25.77 40.49 500.4 3.46 2.37 3.46 12.97 8.83 485.03 6.63 2.71 72.05 1.26 8.64 148.62 5.15 51.56 1.75 8.3 6.73 10.56 8.3 19.05 9.55 5 13.64 TG(56:5) 88.88 224.7 19.69 478.08 20.39 28.09 187.53 312 140.81 858.89 3.11 6.92 3.02 32.4 35.39 179.39 9.24 5.85 34.89 19.76 559.57 11.52 9.63 8.64 42.21 10.94 506.11 4.18 10.26 162.65 4.3 69.32 281.7 14.38 115.46 3.42 22.44 15.03 23.42 11.36 11.01 15.34 6.13 13.96 TG(56:6) 13.52 47.14 4.41 186.59 2.91 6.02 42.75 223.19 31.72 223.69 0 0 1.07 3.05 17.34 80.74 2.81 0.89 5.61 2.34 219.68 3.25 4.33 0.73 4.1 0.59 147.06 1.36 2.68 91.39 0 7.99 83.2 2.51 25.03 1.29 1.35 1.75 2.31 3.85 2.54 3.1 0.58 0.61 TG(58:6) 43.9 85.3 6.4 143.46 0 3.07 57.9 82.28 33.01 268.47 0.29 0 1.08 2.18 5.61 56.5 3.17 0.69 8.33 1.24 184.67 1.71 4.37 0.64 3.8 0.47 161.56 1.35 1.83 74.79 0.71 1.86 105.34 0.69 26.17 1.12 3.05 0.75 1.66 6.41 1.48 11.86 0.49 0.42 TG(58:9) 0.93 11.76 0.28 33.37 2.76 5.66 5.38 29.72 4.55 45.54 0 0 0.68 0.8 0.51 4.11 0 0 1.04 0.28 37.55 6.26 2.14 0.59 1.15 0 17.73 0 1.31 4.42 0 1.07 23.77 0.49 3.31 0 0.39 0 0.68 0.23 0 0.73 0 0.32 TG(O-50:1) or TG(P-50:0) 0.76 2.21 0 89.37 0 0 1.18 0 0.81 165.1 0 0 0 1.39 87.04 22.87 0 1.83 11.5 67.26 53.26 0 1.26 0.64 0 24.84 69.34 0 0 0 0.65 0 1.83 1.88 0 0 3.1 16.98 4.54 0.27 21.12 0 0.39 30.94 TG(O-52:2) or TG(P-52:1) 0 1.97 0.23 33.49 0 2.53 0 1.47 0.79 78.41 0 0 0 0 20.42 10.24 0 0.37 1.8 11.31 29.58 0 1.15 0 0 5.14 29.82 1.52 0 0.8 0 1.34 1.65 0 2.68 0 0 2.76 1.84 0 6.89 0 0 5.23 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name quantitated m/z RT (minutes) PubChem ID KEGG ID CE(16:0) 369.3511757 9.31 CE(18:1) 369.350092 9.16 CE(18:2) 369.3502212 8.77 Cer(d18:1/16:0) 520.5081288 6.48 Cer(d18:1/24:0) 650.6433747 7.93 Cer(d18:1/24:1) 648.6274 7.55 Cer(d35:1) 534.5239244 6.7 Cer(d42:1) 632.6325885 7.93 LacCer(d18:1/16:0) 862.6240905 5.99 LPC(16:0) 496.3393953 3.23 LPC(16:0e) 482.3605909 3.46 LPC(18:0) 524.3700688 3.7 LPC(18:1) 522.3543706 3.2 PC(16:0/16:0) 734.5681568 6.46 PC(16:0/18:1) 760.5839876 6.44 PC(16:0e/18:1(9Z)) 746.6045999 6.71 PC(18:0/18:0) 790.6297916 7.25 PC(18:0p/18:1(9Z)) 772.6190176 6.72 PC(30:0) 706.5374421 5.98 PC(31:0(OH)) 736.5419043 6.22 PC(31:0) 720.5532228 6.23 PC(32:1) 732.5526166 5.99 PC(32:2) 730.537036 5.56 PC(33:0) 748.5835898 6.61 PC(33:1) 746.5656202 6.22 PC(34:2) 758.5685023 6.04 PC(34:3) 756.5531395 5.57 PC(35:1) 774.5989406 6.64 PC(35:2) 772.5834189 6.22 PC(36:1) 788.6130258 6.85 PC(36:2) 786.5993594 6.43 PC(36:3) 784.582836 6.03 PC(36:4) 782.5674609 5.64 PC(36:5) 780.551818 5.53 PC(38:1) 816.6453526 7.19 PC(38:2) 814.629942 6.81 PC(38:3) 812.6149907 6.46 PC(38:4) 810.5985893 6.12 PC(38:5) 808.5831581 5.9 PC(38:6) 806.5680835 5.5 PC(40:5) 836.6133266 6.24 PC(40:6) 834.5992768 6.2 PC(O-32:0) 720.5899998 6.75 PC(O-32:1) 718.5768493 6.65 PC(O-34:2) 744.5882618 6.33 PC(O-34:3) 742.5759441 6.31 PC(O-36:3) 770.6034344 6.4 PC(O-36:4) 768.5866952 6.2 PC(O-38:5) 794.6039473 6.18 PE(16:0/18:1) 718.5377644 6.56 PE(34:0) 720.5533119 6.99 PE(34:2) 716.5227648 6.15 PE(36:4) 740.5260094 6.03 PE(38:4) 768.5531593 6.47 PE(O-16:0/22:6) or PE(P-18:0/20:5) 750.5360889 6.22 PE(O-38:5) or PE(P-38:4) 752.5564821 6.55 SM(d16:1/18:1) or SM(d18:2/16:0) 701.5577646 5.56 SM(d18:0/16:0) 705.5855553 6.25 SM(d18:1/24:0) 815.6976576 7.73 SM(d32:1) 675.5387425 5.51 SM(d34:1) 703.573556 6.06 SM(d35:1) 717.5895045 5.93 SM(d36:1) 731.6043309 6.57 SM(d40:1) 787.6665656 7.39 SM(d42:1) 815.6940789 7.36 SM(d42:2) 813.6806343 6.95 SM(d42:3) 811.6670925 6.91 TG(14:0/16:0/18:1) 822.7532415 8.66 TG(14:0/18:1/18:1) 848.7688747 8.61 TG(14:0/18:2/18:2) 844.7364279 8.1 TG(16:0/16:0/12:0) 768.705939 8.44 TG(16:0/16:0/16:0) 824.768106 9.03 TG(16:0/18:0/18:1) 878.8138369 9.29 TG(16:0/18:2/12:0) 792.7061207 8.13 TG(16:0/18:2/18:2) 872.7706007 8.31 TG(16:0/18:2/18:3) 870.7441078 8.11 TG(16:0/18:2/22:6) 920.768257 8 TG(16:0/22:5/18:1) or TG(20:4/18:1/18:1) 924.7996014 8.33 TG(16:1/18:1/12:0) 794.7218393 8.39 TG(18:0/18:0/18:0) 908.861538 10.24 TG(18:0/18:1/20:4) 926.8138309 8.61 TG(18:1/12:0/18:1) or TG(18:2/16:0/14:0) 820.7380083 8.37 TG(18:1/18:1/16:0) 876.7999457 8.88 TG(18:1/18:1/18:1) 902.8152863 8.82 TG(18:1/18:1/22:6) 948.7994994 8.19 TG(18:1/18:2/18:2) 898.7819281 8.27 TG(18:2/18:1/16:0) 874.7833852 8.57 TG(18:2/18:1/18:1) 900.8002836 8.53 TG(18:2/18:2/18:2) or TG(18:3/18:2/18:1) 896.7686352 8.05 TG(18:2/22:5/16:0) 922.7830166 8.1 TG(46:0) 796.7373341 8.72 TG(47:0) 810.7527279 8.85 TG(47:1) 808.7375183 8.53 TG(48:0) 829.7242018 9.03 TG(48:1) 827.7081502 8.66 TG(48:3) 818.7209946 8.12 TG(49:0) 838.7852679 9.19 TG(49:1) 836.7693396 8.8 TG(49:2) 834.7535735 8.5 TG(50:0) 852.799312 9.38 TG(50:1) 850.7841038 8.95 TG(50:2) 853.7242299 8.61 TG(50:3) 851.7084081 8.33 TG(51:1) 864.8006375 9.11 TG(51:2) 867.7399112 8.74 TG(51:3) 860.7681917 8.47 TG(52:0) 880.8308873 9.78 TG(52:2) 881.7548095 8.88 TG(52:3) 879.7395209 8.57 TG(52:4) 877.7240613 8.31 TG(52:5) 875.7042982 8.11 TG(52:6) 868.7366446 7.95 TG(53:2) 890.81465 9.03 TG(53:3) 888.7994391 8.7 TG(53:4) 886.7836661 8.43 TG(54:1) 906.8445261 9.66 TG(54:2) 909.785909 9.2 TG(54:3) 907.771133 8.82 TG(54:4) 905.7552608 8.52 TG(54:5) 903.7366336 8.27 TG(54:6) 901.7245368 8.05 TG(56:2) 932.8617893 9.54 TG(56:3) 930.8463323 9.11 TG(56:4) 928.8305812 8.82 TG(56:5) 926.8122605 8.51 TG(56:6) 929.7545897 8.32 TG(58:6) 952.8302672 8.54 TG(58:9) 946.7838994 7.98 TG(O-50:1) or TG(P-50:0) 836.8051789 9.49 TG(O-52:2) or TG(P-52:1) 862.8203445 9.37 METABOLITES_END #END