#METABOLOMICS WORKBENCH Andre_Gollowitzer_20210402_044134_mwtab.txt DATATRACK_ID:2555 STUDY_ID:ST001751 ANALYSIS_ID:AN002854 PROJECT_ID:000000 VERSION 1 CREATED_ON April 23, 2021, 2:07 am #PROJECT PR:PROJECT_TITLE Regulation of stress signalling by SCD1-derived phosphatidylinositols PR:PROJECT_TYPE Targeted lipidomics PR:PROJECT_SUMMARY Cytotoxic stress activates stress-activated kinases, initiates adaptive PR:PROJECT_SUMMARY mechanisms, including the unfolded protein response (UPR) and autophagy, and PR:PROJECT_SUMMARY induces programmed cell death. Fatty acid unsaturation, controlled by PR:PROJECT_SUMMARY stearoyl-CoA desaturase (SCD)1, prevents cytotoxic stress but the mechanisms are PR:PROJECT_SUMMARY diffuse. We found that 1,2-dioleoyl-sn-glycero-3-phospho-(1’-myo-inositol) PR:PROJECT_SUMMARY [PI(18:1/18:1)] is a SCD1-derived signaling lipid, which inhibits p38 PR:PROJECT_SUMMARY mitogen-activated protein kinase (MAPK) activation, counteracts UPR, autophagy PR:PROJECT_SUMMARY and apoptosis induction, and maintains cell morphology and proliferation. SCD1 PR:PROJECT_SUMMARY expression and the cellular PI(18:1/18:1) proportion decrease during the onset PR:PROJECT_SUMMARY of cell death, thereby activating stress signaling. This counter-regulation PR:PROJECT_SUMMARY applies to mechanistically diverse death-inducing conditions and occurs in PR:PROJECT_SUMMARY tissues of Scd1-defective mice. PR:INSTITUTE University of Innsbruck PR:DEPARTMENT Michael Popp Institute PR:LAST_NAME Koeberle PR:FIRST_NAME Andreas PR:ADDRESS Mitterweg 24, Innsbruck, Tyrol, 6020, Austria PR:EMAIL andreas.koeberle@uibk.ac.at PR:PHONE +43 512 507 57903 PR:FUNDING_SOURCE German Research Council (GRK 1715 and KO 4589/4-1), Phospholipid Research Center PR:FUNDING_SOURCE Heidelberg (AKO-2019-070/2-1 and AKO-2015-037/1-1), University of Jena PR:FUNDING_SOURCE (DRM/2013-05 and 2.7-05), Free State of Thuringia (41-5507-2016) and Leibniz PR:FUNDING_SOURCE ScienceCampus InfectoOptics (SAS-2015-HKI-LWC). PR:PUBLICATIONS in process #STUDY ST:STUDY_TITLE Free fatty acid analysis of NIH-3T3 cells treated with apoptotic inducers ST:STUDY_TYPE Targeted lipidomics ST:STUDY_SUMMARY Changes of free fatty acid profiles in mouse NIH-3T3 fibroblasts treated with ST:STUDY_SUMMARY mechanistically diverse apoptotic inducers for 48h. ST:INSTITUTE University of Innsbruck ST:DEPARTMENT Michael Popp Institute ST:LAST_NAME Koeberle ST:FIRST_NAME Andreas ST:ADDRESS Mitterweg 24, Innsbruck, Tyrol, 6020, Austria ST:EMAIL andreas.koeberle@uibk.ac.at ST:PHONE +43 512 507 57903 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #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 - VJ_17.05.13_2_#18 - VJ_17.05.13_Kinase_screeneing_48h_n1_FFA_002 hours:48 | treatment:vehicle (DMSO) | concentration:- RAW_FILE_NAME=VJ_17.05.13_2 SUBJECT_SAMPLE_FACTORS - VJ_17.05.13_2_#19 - VJ_17.05.13_Kinase_screeneing_48h_n1_FFA_003 hours:48 | treatment:TNFα | concentration:10 ng/ml RAW_FILE_NAME=VJ_17.05.13_2 SUBJECT_SAMPLE_FACTORS - VJ_17.05.13_2_#20 - VJ_17.05.13_Kinase_screeneing_48h_n1_FFA_004 hours:48 | treatment:STS | concentration:0.3 µM RAW_FILE_NAME=VJ_17.05.13_2 SUBJECT_SAMPLE_FACTORS - VJ_17.05.13_2_#21 - VJ_17.05.13_Kinase_screeneing_48h_n1_FFA_005 hours:48 | treatment:CHX | concentration:20 µg/ml RAW_FILE_NAME=VJ_17.05.13_2 SUBJECT_SAMPLE_FACTORS - VJ_17.05.13_2_#22 - VJ_17.05.13_Kinase_screeneing_48h_n1_FFA_006 hours:48 | treatment:ETO | concentration:10 µM RAW_FILE_NAME=VJ_17.05.13_2 SUBJECT_SAMPLE_FACTORS - VJ_17.05.13_2_#23 - VJ_17.05.13_Kinase_screeneing_48h_n1_FFA_007 hours:48 | treatment:TPG | concentration:2 µM RAW_FILE_NAME=VJ_17.05.13_2 SUBJECT_SAMPLE_FACTORS - VJ_17.05.13_2_#24 - VJ_17.05.13_Kinase_screeneing_48h_n1_FFA_008 hours:48 | treatment:VAL | concentration:10 µM RAW_FILE_NAME=VJ_17.05.13_2 SUBJECT_SAMPLE_FACTORS - VJ_17.05.13_2_#25 - VJ_17.05.13_Kinase_screeneing_48h_n1_FFA_009 hours:48 | treatment:Serum | concentration:- RAW_FILE_NAME=VJ_17.05.13_2 SUBJECT_SAMPLE_FACTORS - VJ_17.05.13_2_#26 - VJ_17.05.13_Kinase_screeneing_48h_n1_FFA_010 hours:48 | treatment:MC | concentration:10 µM RAW_FILE_NAME=VJ_17.05.13_2 SUBJECT_SAMPLE_FACTORS - VJ_17.05.13_2_#27 - VJ_17.05.13_Kinase_screeneing_48h_n1_FFA_011 hours:48 | treatment:I3M | concentration:10 µM RAW_FILE_NAME=VJ_17.05.13_2 SUBJECT_SAMPLE_FACTORS - VJ_17.05.13_2_#28 - VJ_17.05.13_Kinase_screeneing_48h_n1_FFA_012 hours:48 | treatment:vehicle (DMSO) | concentration:- RAW_FILE_NAME=VJ_17.05.13_2 SUBJECT_SAMPLE_FACTORS - VJ_17.05.17_#18 - VJ_17.05.17_Kinase_screeneing_48h_n2_FFA_002 hours:48 | treatment:vehicle (DMSO) | concentration:- RAW_FILE_NAME=VJ_17.05.17 SUBJECT_SAMPLE_FACTORS - VJ_17.05.17_#19 - VJ_17.05.17_Kinase_screeneing_48h_n2_FFA_003 hours:48 | treatment:TNFα | concentration:10 ng/ml RAW_FILE_NAME=VJ_17.05.17 SUBJECT_SAMPLE_FACTORS - VJ_17.05.17_#20 - VJ_17.05.17_Kinase_screeneing_48h_n2_FFA_004 hours:48 | treatment:STS | concentration:0.3 µM RAW_FILE_NAME=VJ_17.05.17 SUBJECT_SAMPLE_FACTORS - VJ_17.05.17_#21 - VJ_17.05.17_Kinase_screeneing_48h_n2_FFA_005 hours:48 | treatment:CHX | concentration:20 µg/ml RAW_FILE_NAME=VJ_17.05.17 SUBJECT_SAMPLE_FACTORS - VJ_17.05.17_#22 - VJ_17.05.17_Kinase_screeneing_48h_n2_FFA_006 hours:48 | treatment:ETO | concentration:10 µM RAW_FILE_NAME=VJ_17.05.17 SUBJECT_SAMPLE_FACTORS - VJ_17.05.17_#23 - VJ_17.05.17_Kinase_screeneing_48h_n2_FFA_007 hours:48 | treatment:TPG | concentration:2 µM RAW_FILE_NAME=VJ_17.05.17 SUBJECT_SAMPLE_FACTORS - VJ_17.05.17_#24 - VJ_17.05.17_Kinase_screeneing_48h_n2_FFA_008 hours:48 | treatment:VAL | concentration:10 µM RAW_FILE_NAME=VJ_17.05.17 SUBJECT_SAMPLE_FACTORS - VJ_17.05.17_#25 - VJ_17.05.17_Kinase_screeneing_48h_n2_FFA_009 hours:48 | treatment:Serum | concentration:- RAW_FILE_NAME=VJ_17.05.17 SUBJECT_SAMPLE_FACTORS - VJ_17.05.17_#26 - VJ_17.05.17_Kinase_screeneing_48h_n2_FFA_010 hours:48 | treatment:MC | concentration:10 µM RAW_FILE_NAME=VJ_17.05.17 SUBJECT_SAMPLE_FACTORS - VJ_17.05.17_#27 - VJ_17.05.17_Kinase_screeneing_48h_n2_FFA_011 hours:48 | treatment:I3M | concentration:10 µM RAW_FILE_NAME=VJ_17.05.17 SUBJECT_SAMPLE_FACTORS - VJ_17.05.17_#28 - VJ_17.05.17_Kinase_screeneing_48h_n2_FFA_012 hours:48 | treatment:vehicle (DMSO) | concentration:- RAW_FILE_NAME=VJ_17.05.17 SUBJECT_SAMPLE_FACTORS - VJ_17.05.17-n3_#18 - VJ_17.05.17_Kinase_screeneing_48h_n3_FFA_002 hours:48 | treatment:vehicle (DMSO) | concentration:- RAW_FILE_NAME=VJ_17.05.17-n3 SUBJECT_SAMPLE_FACTORS - VJ_17.05.17-n3_#19 - VJ_17.05.17_Kinase_screeneing_48h_n3_FFA_003 hours:48 | treatment:TNFα | concentration:10 ng/ml RAW_FILE_NAME=VJ_17.05.17-n3 SUBJECT_SAMPLE_FACTORS - VJ_17.05.17-n3_#20 - VJ_17.05.17_Kinase_screeneing_48h_n3_FFA_004 hours:48 | treatment:STS | concentration:0.3 µM RAW_FILE_NAME=VJ_17.05.17-n3 SUBJECT_SAMPLE_FACTORS - VJ_17.05.17-n3_#21 - VJ_17.05.17_Kinase_screeneing_48h_n3_FFA_005 hours:48 | treatment:CHX | concentration:20 µg/ml RAW_FILE_NAME=VJ_17.05.17-n3 SUBJECT_SAMPLE_FACTORS - VJ_17.05.17-n3_#22 - VJ_17.05.17_Kinase_screeneing_48h_n3_FFA_006 hours:48 | treatment:ETO | concentration:10 µM RAW_FILE_NAME=VJ_17.05.17-n3 SUBJECT_SAMPLE_FACTORS - VJ_17.05.17-n3_#23 - VJ_17.05.17_Kinase_screeneing_48h_n3_FFA_007 hours:48 | treatment:TPG | concentration:2 µM RAW_FILE_NAME=VJ_17.05.17-n3 SUBJECT_SAMPLE_FACTORS - VJ_17.05.17-n3_#24 - VJ_17.05.17_Kinase_screeneing_48h_n3_FFA_008 hours:48 | treatment:VAL | concentration:10 µM RAW_FILE_NAME=VJ_17.05.17-n3 SUBJECT_SAMPLE_FACTORS - VJ_17.05.17-n3_#25 - VJ_17.05.17_Kinase_screeneing_48h_n3_FFA_009 hours:48 | treatment:Serum | concentration:- RAW_FILE_NAME=VJ_17.05.17-n3 SUBJECT_SAMPLE_FACTORS - VJ_17.05.17-n3_#26 - VJ_17.05.17_Kinase_screeneing_48h_n3_FFA_010 hours:48 | treatment:MC | concentration:10 µM RAW_FILE_NAME=VJ_17.05.17-n3 SUBJECT_SAMPLE_FACTORS - VJ_17.05.17-n3_#27 - VJ_17.05.17_Kinase_screeneing_48h_n3_FFA_011 hours:48 | treatment:I3M | concentration:10 µM RAW_FILE_NAME=VJ_17.05.17-n3 SUBJECT_SAMPLE_FACTORS - VJ_17.05.17-n3_#28 - VJ_17.05.17_Kinase_screeneing_48h_n3_FFA_012 hours:48 | treatment:vehicle (DMSO) | concentration:- RAW_FILE_NAME=VJ_17.05.17-n3 #COLLECTION CO:COLLECTION_SUMMARY Cultured cells were washed, trypsinized, counted and flash-frozen in liquid N2 CO:COLLECTION_SUMMARY and stored at -80°C. CO:SAMPLE_TYPE Fibroblasts CO:COLLECTION_METHOD Trypsinization of cultured cells CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY Mouse NIH-3T3 fibroblasts were cultivated in DMEM high glucose medium containing TR:TREATMENT_SUMMARY heat-inactivated fetal calf serum (FCS, 10%). After cultivation for 24 h, cells TR:TREATMENT_SUMMARY were treated with vehicle, TNFα (10 ng/ml), STS (0.3 µM), CHX (20 µg/ml), ETO TR:TREATMENT_SUMMARY (10 µM), TPG (2 µM), VAL (10 µM), MC (10 µM) at 37°C and 5% CO2. Serum TR:TREATMENT_SUMMARY depletion of NIH-3T3 fibroblasts was achieved by cultivation of cells in TR:TREATMENT_SUMMARY serum-free DMEM. TR:TREATMENT_VEHICLE DMSO TR:CELL_MEDIA DMEM + 10% FCS TR:CELL_ENVIR_COND 37°C, 5% CO2 #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Fatty acids were extracted from cell pellets by successive addition of PBS pH SP:SAMPLEPREP_SUMMARY 7.4, methanol, chloroform, and saline to a final ratio of 14:34:35:17. SP:SAMPLEPREP_SUMMARY Evaporation of the organic layer yielded a lipid film that was dissolved in SP:SAMPLEPREP_SUMMARY methanol and subjected to UPLC-MS/MS. SP:EXTRACT_STORAGE -20℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Chromatographic separation of phospholipids was carried out on an Acquity BEH C8 CH:CHROMATOGRAPHY_SUMMARY column (1.7 μm, 2.1×100 mm, Waters, Milford, MA) using an Acquity UHPLC. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity H-Class CH:COLUMN_NAME Waters Acquity BEH C8 (100 x 2.1mm, 1.7um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex 5500 QTrap MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Multiple ion monitoring with pre-optimized settings and subsequent automated MS:MS_COMMENTS integration of selected signals using Analyst 1.6 (Sciex). #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS relative intensities MS_METABOLITE_DATA_START Samples VJ_17.05.13_2_#18 - VJ_17.05.13_Kinase_screeneing_48h_n1_FFA_002 VJ_17.05.13_2_#19 - VJ_17.05.13_Kinase_screeneing_48h_n1_FFA_003 VJ_17.05.13_2_#20 - VJ_17.05.13_Kinase_screeneing_48h_n1_FFA_004 VJ_17.05.13_2_#21 - VJ_17.05.13_Kinase_screeneing_48h_n1_FFA_005 VJ_17.05.13_2_#22 - VJ_17.05.13_Kinase_screeneing_48h_n1_FFA_006 VJ_17.05.13_2_#23 - VJ_17.05.13_Kinase_screeneing_48h_n1_FFA_007 VJ_17.05.13_2_#24 - VJ_17.05.13_Kinase_screeneing_48h_n1_FFA_008 VJ_17.05.13_2_#25 - VJ_17.05.13_Kinase_screeneing_48h_n1_FFA_009 VJ_17.05.13_2_#26 - VJ_17.05.13_Kinase_screeneing_48h_n1_FFA_010 VJ_17.05.13_2_#27 - VJ_17.05.13_Kinase_screeneing_48h_n1_FFA_011 VJ_17.05.13_2_#28 - VJ_17.05.13_Kinase_screeneing_48h_n1_FFA_012 VJ_17.05.17_#18 - VJ_17.05.17_Kinase_screeneing_48h_n2_FFA_002 VJ_17.05.17_#19 - VJ_17.05.17_Kinase_screeneing_48h_n2_FFA_003 VJ_17.05.17_#20 - VJ_17.05.17_Kinase_screeneing_48h_n2_FFA_004 VJ_17.05.17_#21 - VJ_17.05.17_Kinase_screeneing_48h_n2_FFA_005 VJ_17.05.17_#22 - VJ_17.05.17_Kinase_screeneing_48h_n2_FFA_006 VJ_17.05.17_#23 - VJ_17.05.17_Kinase_screeneing_48h_n2_FFA_007 VJ_17.05.17_#24 - VJ_17.05.17_Kinase_screeneing_48h_n2_FFA_008 VJ_17.05.17_#25 - VJ_17.05.17_Kinase_screeneing_48h_n2_FFA_009 VJ_17.05.17_#26 - VJ_17.05.17_Kinase_screeneing_48h_n2_FFA_010 VJ_17.05.17_#27 - VJ_17.05.17_Kinase_screeneing_48h_n2_FFA_011 VJ_17.05.17_#28 - VJ_17.05.17_Kinase_screeneing_48h_n2_FFA_012 VJ_17.05.17-n3_#18 - VJ_17.05.17_Kinase_screeneing_48h_n3_FFA_002 VJ_17.05.17-n3_#19 - VJ_17.05.17_Kinase_screeneing_48h_n3_FFA_003 VJ_17.05.17-n3_#20 - VJ_17.05.17_Kinase_screeneing_48h_n3_FFA_004 VJ_17.05.17-n3_#21 - VJ_17.05.17_Kinase_screeneing_48h_n3_FFA_005 VJ_17.05.17-n3_#22 - VJ_17.05.17_Kinase_screeneing_48h_n3_FFA_006 VJ_17.05.17-n3_#23 - VJ_17.05.17_Kinase_screeneing_48h_n3_FFA_007 VJ_17.05.17-n3_#24 - VJ_17.05.17_Kinase_screeneing_48h_n3_FFA_008 VJ_17.05.17-n3_#25 - VJ_17.05.17_Kinase_screeneing_48h_n3_FFA_009 VJ_17.05.17-n3_#26 - VJ_17.05.17_Kinase_screeneing_48h_n3_FFA_010 VJ_17.05.17-n3_#27 - VJ_17.05.17_Kinase_screeneing_48h_n3_FFA_011 VJ_17.05.17-n3_#28 - VJ_17.05.17_Kinase_screeneing_48h_n3_FFA_012 Factors hours:48 | treatment:vehicle (DMSO) | concentration:- hours:48 | treatment:TNFα | concentration:10 ng/ml hours:48 | treatment:STS | concentration:0.3 µM hours:48 | treatment:CHX | concentration:20 µg/ml hours:48 | treatment:ETO | concentration:10 µM hours:48 | treatment:TPG | concentration:2 µM hours:48 | treatment:VAL | concentration:10 µM hours:48 | treatment:Serum | concentration:- hours:48 | treatment:MC | concentration:10 µM hours:48 | treatment:I3M | concentration:10 µM hours:48 | treatment:vehicle (DMSO) | concentration:- hours:48 | treatment:vehicle (DMSO) | concentration:- hours:48 | treatment:TNFα | concentration:10 ng/ml hours:48 | treatment:STS | concentration:0.3 µM hours:48 | treatment:CHX | concentration:20 µg/ml hours:48 | treatment:ETO | concentration:10 µM hours:48 | treatment:TPG | concentration:2 µM hours:48 | treatment:VAL | concentration:10 µM hours:48 | treatment:Serum | concentration:- hours:48 | treatment:MC | concentration:10 µM hours:48 | treatment:I3M | concentration:10 µM hours:48 | treatment:vehicle (DMSO) | concentration:- hours:48 | treatment:vehicle (DMSO) | concentration:- hours:48 | treatment:TNFα | concentration:10 ng/ml hours:48 | treatment:STS | concentration:0.3 µM hours:48 | treatment:CHX | concentration:20 µg/ml hours:48 | treatment:ETO | concentration:10 µM hours:48 | treatment:TPG | concentration:2 µM hours:48 | treatment:VAL | concentration:10 µM hours:48 | treatment:Serum | concentration:- hours:48 | treatment:MC | concentration:10 µM hours:48 | treatment:I3M | concentration:10 µM hours:48 | treatment:vehicle (DMSO) | concentration:- Lauric acid 0.412 0.432 0.539 0.507 0.675 0.472 0.607 0.515 0.434 0.550 0.378 0.160 0.227 0.177 0.157 0.102 0.091 0.181 0.156 0.200 0.149 0.098 0.119 0.078 0.119 0.478 0.261 0.265 0.277 0.071 0.245 0.154 0.047 Myristic acid 2.443 2.634 2.393 2.564 2.391 2.109 2.514 2.429 2.512 2.485 2.324 3.325 3.332 4.004 4.087 3.529 3.396 3.437 3.289 3.406 3.556 3.138 2.386 2.287 1.812 2.837 2.814 2.373 2.429 2.232 2.914 2.669 2.289 Palmitic acid 29.418 30.278 33.146 33.495 31.685 35.029 34.377 33.989 34.735 32.483 31.412 31.947 32.119 34.167 36.832 35.079 36.924 38.314 37.461 36.841 31.837 30.578 23.718 23.097 30.400 30.202 29.232 30.147 31.596 29.065 33.234 25.157 24.240 Hexadecenoic acid 3.858 4.114 1.092 0.694 2.081 0.994 0.540 1.449 0.866 2.003 2.894 3.188 3.455 1.413 0.654 1.453 0.536 0.209 0.313 0.316 3.325 4.047 8.138 9.348 2.467 1.133 2.864 1.745 0.734 2.581 0.941 8.269 8.595 Stearic acid 44.917 43.048 49.880 51.919 46.885 51.068 53.977 51.366 53.001 47.815 47.087 46.090 45.255 49.224 50.600 50.706 54.166 54.813 55.690 56.169 44.952 44.795 36.333 32.750 47.736 52.480 48.922 53.770 57.578 54.605 55.309 35.818 35.419 Octadecenoic acid 14.179 14.669 7.218 5.376 9.907 5.482 3.326 5.632 4.091 8.703 10.987 12.820 12.900 8.279 5.125 6.932 3.110 1.482 1.544 1.366 13.659 14.322 25.601 28.580 14.322 7.403 11.875 7.785 4.095 9.190 4.201 24.491 25.818 Octadecadienoic acid 3.341 3.171 3.915 3.120 4.827 3.213 3.201 3.417 2.787 4.532 3.517 0.716 0.815 0.627 0.325 0.372 0.113 0.061 0.002 0.026 0.741 0.943 1.992 2.191 1.116 3.234 2.225 1.401 1.727 0.721 1.263 1.878 2.007 Eicosatetraenoic acid 0.501 0.651 0.733 1.118 0.577 0.767 0.344 0.205 0.479 0.343 0.358 0.466 0.604 0.592 0.596 0.417 0.184 0.042 0.062 0.144 0.450 0.851 0.985 1.137 1.129 1.147 0.745 1.506 0.568 0.702 0.649 1.001 0.973 Docosapentaenoic acid 0.761 0.824 0.896 0.966 0.806 0.708 0.903 0.801 0.906 0.873 0.851 0.953 0.951 1.101 1.185 1.060 1.109 1.111 1.181 1.183 1.031 0.940 0.557 0.415 0.690 0.857 0.825 0.759 0.779 0.638 0.968 0.448 0.479 Docosahexaenoic acid 0.170 0.179 0.187 0.241 0.167 0.158 0.211 0.197 0.190 0.213 0.191 0.334 0.342 0.417 0.438 0.348 0.370 0.351 0.303 0.349 0.300 0.289 0.172 0.117 0.208 0.229 0.237 0.250 0.217 0.194 0.277 0.116 0.132 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Standardized name Formula Exact mass Super class Main class Sub class Abbreviation Lauric acid Lauric acid C12H24O2 200.1776 Fatty Acyls Fatty acids Saturated FA 12:0 Myristic acid Myristic acid C14H28O2 228.2089 Fatty Acyls Fatty acids Saturated FA 14:0 Palmitic acid Palmitic acid C16H32O2 256.2402 Fatty Acyls Fatty acids Saturated FA 16:0 Hexadecenoic acid Hexadecenoic acid C16H30O2 254.2246 Fatty Acyls Fatty acids Unsaturated FA 16:1 Stearic acid Stearic acid C18H36O2 284.2715 Fatty Acyls Fatty acids Saturated FA 18:0 Octadecenoic acid Octadecenoic acid C18H34O2 282.2559 Fatty Acyls Fatty acids Unsaturated FA 18:1 Octadecadienoic acid Octadecadienoic acid C18H32O2 280.2402 Fatty Acyls Fatty acids Unsaturated FA 18:2 Eicosatetraenoic acid Eicosatetraenoic acid C20H32O2 304.2402 Fatty Acyls Fatty acids Unsaturated FA 20:4 Docosapentaenoic acid Docosapentaenoic acid C22H34O2 330.2559 Fatty Acyls Fatty acids Unsaturated FA 22:5 Docosahexaenoic acid Docosahexaenoic acid C22H32O2 328.2402 Fatty Acyls Fatty acids Unsaturated FA 22:6 METABOLITES_END #END