#METABOLOMICS WORKBENCH iharris_20240529_084429 DATATRACK_ID:4873 STUDY_ID:ST003238 ANALYSIS_ID:AN005304 PROJECT_ID:PR002013 VERSION 1 CREATED_ON June 4, 2024, 1:46 pm #PROJECT PR:PROJECT_TITLE Lipidomic analysis of serum and tissues following the genetic deletion of PR:PROJECT_TITLE glutamate-cysteine ligase catalytic subunit (Gclc). PR:PROJECT_SUMMARY Lipidomic studies on serum and tissue samples from wildtype and whole-body PR:PROJECT_SUMMARY deletion of Gclc, the rate-limiting enzyme in glutathione (GSH) synthesis. PR:INSTITUTE University of Rochester Medical Center PR:LAST_NAME Harris PR:FIRST_NAME Isaac PR:ADDRESS 601 Elmwood Ave, Rochester, New York, 14642-0001, USA PR:EMAIL isaac_harris@urmc.rochester.edu PR:PHONE 8572348624 #STUDY ST:STUDY_TITLE Lipidomic analysis of serum from Gclc WT and whole-body Gclc KO mice. ST:STUDY_SUMMARY We found decreased triglycerides in the serum of whole-body deletion of Gclc ST:STUDY_SUMMARY mice compared to wildtype mice. ST:INSTITUTE University of Rochester Medical Center ST:LAST_NAME Harris ST:FIRST_NAME Isaac ST:ADDRESS 601 Elmwood Ave, Rochester, New York, 14642-0001, USA ST:EMAIL isaac_harris@urmc.rochester.edu ST:PHONE 8572348624 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENDER Male and female #FACTORS #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 - Serum_CreERT2_210 Sample source:serum | Genotype:Gclc KO RAW_FILE_NAME(Raw file name)=Pos_Serum_CreERT2_210.raw; RAW_FILE_NAME(Raw file name)=Neg_Serum_CreERT2_210.raw SUBJECT_SAMPLE_FACTORS - Serum_CreERT2_216 Sample source:serum | Genotype:Gclc KO RAW_FILE_NAME(Raw file name)=Pos_Serum_CreERT2_216.raw; RAW_FILE_NAME(Raw file name)=Neg_Serum_CreERT2_216.raw SUBJECT_SAMPLE_FACTORS - Serum_CreERT2_223 Sample source:serum | Genotype:Gclc KO RAW_FILE_NAME(Raw file name)=Pos_Serum_CreERT2_223.raw; RAW_FILE_NAME(Raw file name)=Neg_Serum_CreERT2_223.raw SUBJECT_SAMPLE_FACTORS - Serum_CreERT2_232 Sample source:serum | Genotype:Gclc KO RAW_FILE_NAME(Raw file name)=Pos_Serum_CreERT2_232.raw; RAW_FILE_NAME(Raw file name)=Neg_Serum_CreERT2_232.raw SUBJECT_SAMPLE_FACTORS - Serum_FF_218 Sample source:serum | Genotype:Gclc WT RAW_FILE_NAME(Raw file name)=Pos_Serum_FF_218.raw; RAW_FILE_NAME(Raw file name)=Neg_Serum_FF_218.raw SUBJECT_SAMPLE_FACTORS - Serum_FF_219 Sample source:serum | Genotype:Gclc WT RAW_FILE_NAME(Raw file name)=Pos_Serum_FF_219.raw; RAW_FILE_NAME(Raw file name)=Neg_Serum_FF_219.raw SUBJECT_SAMPLE_FACTORS - Serum_FF_225 Sample source:serum | Genotype:Gclc WT RAW_FILE_NAME(Raw file name)=Pos_Serum_FF_225.raw; RAW_FILE_NAME(Raw file name)=Neg_Serum_FF_225.raw SUBJECT_SAMPLE_FACTORS - Serum_FF_226 Sample source:serum | Genotype:Gclc WT RAW_FILE_NAME(Raw file name)=Pos_Serum_FF_226.raw; RAW_FILE_NAME(Raw file name)=Neg_Serum_FF_226.raw #COLLECTION CO:COLLECTION_SUMMARY Mice were anesthetized with isoflurane, after which blood was collected via the CO:COLLECTION_SUMMARY retro-orbital venous sinus into BD microtainer tubes (BD #365967). Serum was CO:COLLECTION_SUMMARY isolated from the blood by centrifuging blood samples at 10000 xg for 5mins. CO:COLLECTION_SUMMARY Samples were stored at -80C. CO:SAMPLE_TYPE Blood (serum) #TREATMENT TR:TREATMENT_SUMMARY Gclc WT (Gclc f/f) and whole-body Gclc KO (Gclc f/f Rosa26-CreERT2) were treated TR:TREATMENT_SUMMARY with 160 mg/kg i.p. injection of tamoxifen daily for five consecutive days. TR:TREATMENT_SUMMARY After approximately 14 days, mice were euthanized and serum was isolated and TR:TREATMENT_SUMMARY stored. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY For serum samples, 75 µL of chloroform:methanol extraction solvent (v:v=1:2) SP:SAMPLEPREP_SUMMARY was added to 20 µL of mouse serum. After sonicating (1400 rpm, 20°C, 5 min), SP:SAMPLEPREP_SUMMARY the extracts were cleared by centrifugation (17,000g, 20°C, 10 min), and the SP:SAMPLEPREP_SUMMARY lipids in the supernatant were analyzed by LC-MS. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Brownlee SPP C18 column (2.1 mm × 75 mm, 2.7 μm particle size); Solvent CH:CHROMATOGRAPHY_SUMMARY A is 100% H2O containing 0.1% formic acid and 1% of 1 M NH4OAc; Solvent B is CH:CHROMATOGRAPHY_SUMMARY 1:1 acetonitrile:isopropanol containing 0.1% formic acid and 1% of 1 M NH4OAc CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Brownlee SPP C18 (75 x 2.1 mm, 2.7 um) CH:SOLVENT_A 100% water; 0.1% formic acid; 10mM ammonium acetate CH:SOLVENT_B 50% acetonitrile/50% isopropanol; 0.1% formic acid; 10mM ammonium acetate CH:FLOW_GRADIENT 0–2 min 35% B, 2–8 min from 35 to 80% B, 8–22 min from 80 to 99% B, CH:FLOW_GRADIENT 22–36 min 99% B, and 36.1–40 min from 99 to 35% B. CH:FLOW_RATE 0.400 mL/min CH:COLUMN_TEMPERATURE 50 #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME DeNicola Lab (Moffitt Cancer Center) #MS MS:INSTRUMENT_NAME Thermo Q Exactive HF hybrid Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS The scan range was from m/z 250–1500, resolution was 60,000 for MS, and 30,000 MS:MS_COMMENTS for DDMS2 (top 10), and the AGC target was 3E6 for full MS and 1E5 for DDMS2, MS:MS_COMMENTS allowing ions to accumulate for up to 200 ms for MS and 50 ms for MS/MS. For MS:MS_COMMENTS MS/MS, the following settings are used: isolation window width 1.2 m/z with an MS:MS_COMMENTS offset of 0.5 m/z, stepped NCE at 10, 15, and 25 a.u., minimum AGC 5E2, and MS:MS_COMMENTS dynamic exclusion of previously sampled peaks for 8 s. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Normalized to the median value of total lipid signals MS_METABOLITE_DATA_START Samples Serum_CreERT2_210 Serum_CreERT2_216 Serum_CreERT2_223 Serum_CreERT2_232 Serum_FF_218 Serum_FF_219 Serum_FF_225 Serum_FF_226 Factors Sample source:serum | Genotype:Gclc KO Sample source:serum | Genotype:Gclc KO Sample source:serum | Genotype:Gclc KO Sample source:serum | Genotype:Gclc KO Sample source:serum | Genotype:Gclc WT Sample source:serum | Genotype:Gclc WT Sample source:serum | Genotype:Gclc WT Sample source:serum | Genotype:Gclc WT DMPE 32:0|DMPE 16:0_16:0 0.264074451 0.370599652 0.312430462 0.351580296 0.187510871 0.227069141 0.360295774 0.315569344 DMPE 34:1|DMPE 16:0_18:1 1.844007164 1.441766567 1.302188123 1.964404377 0.82999206 1.330301588 1.681061735 1.812040817 DMPE 34:2|DMPE 16:0_18:2 6.803556733 4.692167521 6.042780237 8.358831094 5.844504103 6.010097624 6.978500055 6.049037031 DMPE 36:2|DMPE 18:0_18:2 3.090222311 3.514986614 3.279979486 5.132862529 2.285556018 2.286511693 4.594440609 3.727193984 DMPE 36:4|DMPE 16:0_20:4 1.58534224 1.110213863 1.372910968 2.22110105 1.328078799 1.354948908 1.591530104 1.368643907 DMPE 36:4|DMPE 18:2_18:2 0.635126222 0.338570172 0.779255134 0.934334634 0.569928536 0.676554203 0.894436975 0.689741563 FA 14:1;2O 0.729674944 0.977746298 1.067683464 0.57427898 1.795118539 1.656238266 1.356037208 1.535421577 FA 14:1;2O_2 0.678741287 1.090241071 0.941437578 0.370681672 1.448757893 1.501749987 1.00459649 1.270524983 FA 14:1;2O_3 0.711867073 0.989331827 1.322220806 0.788835878 1.41301849 1.498836695 1.387816576 1.339528817 FA 14:1;2O_4 1.633253461 3.285996892 2.505867252 1.77933786 1.345717851 1.77468755 1.313662294 1.504915781 FA 14:1;2O_5 1.287921144 2.738203853 1.830585624 0.873484114 0.828320793 0.853302848 0.960077759 1.000917935 FA 14:1;2O_6 1.027341103 1.718187378 2.058420449 1.116346335 1.208526487 1.018250818 1.084684423 1.000917935 FA 14:1;2O_7 2.627695687 1.882584575 7.512371935 6.672384204 4.124770295 4.879824197 6.443101631 5.160214093 FA 15:1;2O 0.325225094 0.503304357 0.380505076 0.253760364 0.813706659 0.813344821 0.836553904 1.19103737 FA 15:1;2O_2 0.348451568 0.468179577 0.38434704 0.254471398 0.648024351 0.639599984 0.686653828 0.775364844 FA 15:1;2O_3 2.172230492 3.210433529 4.93139516 2.931806511 5.382001739 4.765847101 7.843334181 6.280473875 FA 15:1;2O_4 0.4019962 1.275419207 0.355141162 0.303774189 0.413010928 0.539371346 0.477079321 0.506675731 FA 16:0 1.646353713 0.757346655 1.074419939 1.413892388 1.024978258 0.973723381 0.849754733 0.893871579 FA 16:0_2 10.52740161 10.26369639 13.16474665 17.18383318 15.51968087 15.3769042 17.01160568 9.64476622 FA 16:0_3 0.851942952 0.393842477 0.515579366 0.761324982 0.614122585 0.58482071 0.565993242 0.596146745 FA 16:0;2O 2.88658147 3.877635841 1.732763316 2.83256012 1.296112981 1.733532693 1.481043567 1.556582385 FA 16:0;2O_2 0.395464227 0.283609892 0.412524338 0.536392245 0.610129693 0.50474709 0.528182115 0.418291744 FA 16:0;2O_3 1.544183851 0.52019745 1.3312839 1.413870442 0.950546376 0.853158692 0.810279423 0.838250265 FA 16:0;2O_4 0.491991601 0.433479154 0.46822412 0.650280683 0.718429311 0.527496916 0.60824098 0.406603608 FA 16:0;2O_5 0.346560654 1.166718671 0.409757313 0.423548414 0.372374939 0.489466556 0.522829839 0.546826742 FA 16:1;2O 0.662400765 0.508927067 0.942245955 1 1.161708322 1.235520705 1.317986265 1.012285139 FA 16:1;2O_2 0.756637864 0.676775273 0.691292708 0.872553624 0.296192385 0.294594486 0.300403328 0.248660195 FA 16:1;3O 0.183206869 0.458865598 0.207619605 0.16064116 0.150935834 0.171917744 0.172929763 0.19882601 FA 16:1;3O_2 0.659142342 1.738353625 0.387424088 0.545403073 1.344625099 0.983331545 0.781933796 1.409881945 FA 16:1;3O_3 0.67879272 3.594135157 2.171242641 1.638610059 1.182232389 1.411038996 1.851811344 1.541916137 FA 16:1;3O_4 0.566375617 3.24103705 0.731169742 0.438115846 0.603100541 0.601767419 0.755761055 0.850590618 FA 16:1;3O_5 0.171253267 0.554507841 0.240409578 0.187827262 0.218210005 0.233529341 0.258220995 0.1708083 FA 16:1;3O_6 4.896743997 14.79664634 4.432913402 2.996247317 5.014769161 4.529555329 4.25464191 5.431705322 FA 16:1;3O_7 2.341081542 5.999151289 2.745749502 1.616870833 4.153514576 2.398058252 2.925998329 2.924094402 FA 16:2 0.306509585 0.741929445 3.003077048 0 0.089556471 0 0 0.00864791 FA 16:2;2O 7.16453069 5.672303938 4.01883895 3.915847733 14.13893825 9.537279408 7.296667999 11.3079636 FA 16:2;2O_2 2.893670128 1.827905119 2.871809953 3.719321269 1.198192612 1.257465939 0.924276007 0.859621576 FA 16:2;2O_3 0.918609013 0.633275713 0.29484609 0.670773404 0.65224033 0.363916752 0.211195087 0.56352901 FA 16:2;2O_4 1.096294414 0.758794456 0.367136433 0.713444261 1.469342459 0.949894062 0.479190436 1.158022783 FA 16:2;2O_5 29.62888469 15.90202692 9.541855964 21.28067873 34.62497448 23.01875369 13.55803932 30.51170712 FA 16:2;2O_6 20.63360139 14.40909119 6.608684692 15.66600684 25.50155405 18.43781178 10.10167508 19.91127783 FA 16:2;2O_7 22.05376246 17.1436381 7.634161606 17.99817413 31.25399478 19.63842662 11.15685477 21.4304423 FA 16:2;2O_8 4.175319489 4.304930637 1.949900909 4.297927905 3.531005407 3.324981226 2.082853094 3.611761986 FA 16:2;2O_9 0.542002493 0.447991488 0.130131311 0.30230384 0.403471093 0.297544655 0.173329458 0.239705157 FA 16:2;2O_10 2.181902895 1.836473356 0.894966042 2.002427174 1.611309411 1.564990881 1.077882344 1.724422926 FA 16:2;2O_11 1.222011448 0.591227074 0.329858375 1.189323947 1.667266609 0.984659121 0.517550234 1.099820209 FA 16:2;2O_12 12.99032457 8.207019963 6.400143711 17.64163854 14.41520399 11.90068658 10.52930126 16.61703148 FA 16:2;2O_13 1.811038702 1.33807405 0.532595846 1.220280288 1.502756456 0.922675401 0.589240943 1 FA 16:2;2O_14 2.872507019 2.328981609 4.376086528 2.256924907 3.230536545 2.608509226 1.952014825 2.597288987 FA 16:2;2O_15 14.56279952 8.207019963 7.245526401 15.40364383 12.81471622 13.21562718 9.139773264 16.61703148 FA 16:2;2O_16 1.028412116 0.643026528 0.277846994 0.856555344 0.865137823 0.789522207 0.54758548 0.907826945 FA 16:2;2O_17 0.843864968 0.671024631 0.493472139 0.723657703 1.066400726 0.607419675 0.496268304 0.75073245 FA 16:2;2O_18 2.403560364 1.767431339 0.861556024 1.625337412 2.135383975 1.255866813 0.895254533 1.842308502 FA 16:2;3O 0.042780037 1.811012025 0.091566803 0.083726524 0.060918063 0.047893311 0.050830275 0.044326578 FA 16:2;3O_2 0.189896166 1.273674981 0.272460711 0.329498721 0.323318335 0.295234807 0.392144181 0.242010346 FA 16:2;3O_3 0.761729717 2.585261135 2.101287608 1.319443286 1.216224903 1.320297833 1.582391628 1.439490512 FA 16:2;3O_4 0.234185909 1.307386282 0.323260975 0.297809399 0.402862328 0.327958215 0.498568366 0.341306021 FA 16:2;3O_5 0.907705247 2.002636621 1 0.79934339 1.035206262 1.320297833 1.173819992 1.251051656 FA 16:3;2O 0.790389922 0.438122102 1.004954569 0.654432774 1.498045147 1.647940916 1.482994804 1.871948126 FA 16:3;2O_2 0.741247338 0.854742485 1.05696595 0.408765916 1.33787197 1.424475675 1.135249446 1.389666679 FA 16:3;2O_3 1.287993755 1.016818207 1.209088591 0.89204124 1.551873558 1.87597892 1.900199847 1.947380953 FA 16:3;2O_4 0.781026116 1 1.260106161 0.618565027 1.286259311 1.207215845 1.003898841 1.191203012 FA 16:3;2O_5 1.136082268 0.405431126 1.213217398 0.88171807 1.24716603 2.124748565 1.031012681 1.274372716 FA 16:3;2O_6 0.388826363 0.453367698 0.795964489 0.450383388 0.557794835 0.508532023 0.362345118 0.370403857 FA 16:3;2O_7 0.952621261 0.897000181 1.342175258 0.777349596 1.053646916 1.239265408 1.055913666 0.925654201 FA 16:3;2O_8 0.587136339 1.252897162 1.097683232 0.794603159 0.757560404 0.890997962 0.997790778 0.86104334 FA 16:3;2O_9 0.989798141 1.350829677 1.995311993 0.830620136 1.584769539 1.410385265 1.167159624 1.150279004 FA 16:4;2O 0.048979209 0.92769731 0.138310695 0.187919434 0.131625515 0.06081371 0.122281167 0.056521994 FA 17:1;2O 0.936032651 0.46104354 1.047963701 0.986068988 0.947536583 0.750392238 0.912245195 1.158775075 FA 17:2 1.067567649 5.632801433 12.03754462 0.01041973 0.303051386 0.105542295 0.043508593 0.067236982 FA 17:2_2 0.009935618 0.325802063 0.934631566 0 0.004344538 0 0.002078413 0 FA 17:2;2O 3.540550271 2.674466279 2.44889261 3.707905213 4.115548077 3.433641313 2.946985938 3.889309513 FA 17:2;2O_2 0.879831663 1.525960572 0.858409439 1.489828254 0.762415397 1.242205519 1.087707569 1.125957188 FA 17:2;2O_3 2.330982549 1.726677608 1.986312642 3.686376664 1.695413468 2.465945663 2.407038262 2.275183673 FA 17:2;2O_4 4.730676372 3.400117322 4.531781674 7.228843428 4.021197111 5.507985571 5.146513571 5.156859836 FA 17:3 0.249134718 0.137622236 0.251187938 0.2259949 0.362090218 0.358599743 0.25184768 0.257273596 FA 18:0 4.691623705 4.566015364 6.495593042 9.246544679 9.646545922 7.478316258 8.062788416 4.516666034 FA 18:0;2O 0.470804289 0.503426047 0.307383176 0.4291928 0.335255416 0.308225607 0.303146688 0.303905363 FA 18:0;2O_2 1.979717301 2.434795904 1.383332947 1.997204142 1.529973154 1.770376281 1.41412376 1.220380218 FA 18:0;2O_3 1.722419886 2.056620258 1.383680636 1.997204142 1.529973154 1.770376281 1.41412376 1.220380218 FA 18:0;2O_4 1.518863757 0.446528085 0.697693083 0.969855642 1.142481189 1.205519498 1.236375858 1.164755453 FA 18:0;2O_5 0.540541195 0.78131026 0.947246882 0.881318662 0.805104549 0.857667757 10.33455906 0.553438631 FA 18:0;2O_6 1 4.552133323 0.929587177 0.885712154 0.877539986 1.133139784 1.190163875 1.244912537 FA 18:0;2O_7 0.291941984 2.0054979 0.512406703 0.625034564 0.4731047 0.543675911 0.696813343 0.756336682 FA 18:0;2O_8 0.809084253 0.712814288 0.577670831 0.890759622 0.820361478 0.767965858 0.828327459 0.658718135 FA 18:0;3O 0.237474586 0 0.773593598 0.48021173 0.119654403 0.126548839 0.124628466 0.146762555 FA 18:0;3O_2 0.432335536 0.298449854 0.261036229 0.438826881 0.703565622 0.408186048 0.332255369 0.432612904 FA 18:0;3O_3 0.395558016 0.22466504 0.170480622 0.300464806 0.443018112 0.317910878 0.196391846 0.386246855 FA 18:1 3.700933053 1.857014035 1.291635761 2.294837976 1.823927099 2.30327737 1.955466734 1.286164379 FA 18:1;2O 1.965909091 1.795516809 2.638229567 2.193423368 1.400680606 1.641373438 1.462704844 1.360644763 FA 18:1;2O_2 0.89613588 0.515148868 0.626277757 0.843001795 0.280984611 0.299522609 0.278133062 0.27908317 FA 18:1;2O_3 0.579769339 1.107424349 0.341369779 0.509070081 0.268726132 0.29352505 0.276923077 0.229373216 FA 18:1;2O_4 0.40971718 0.39507186 0.577685318 0.532837072 0.713672628 0.566717401 0.622335671 0.45466749 FA 18:1;2O_5 1.005830066 0.338155177 0.596014325 2.987192598 0.551835747 1.062734673 0.740321936 0.51019563 FA 18:1;2O_6 6.872746031 1.460431969 5.240397988 5.795121073 3.599606761 5.194841898 4.335471095 2.925788785 FA 18:1;2O_7 2.364816294 0.907765082 1.711994692 2.767566286 1.330283208 1.949686209 2.125460557 1.219583064 FA 18:1;2O_8 2.04077113 0.331000418 1.355549696 1.347120968 1.081434567 1.233063348 1.133465354 0.985740956 FA 18:1;2O_9 0.776339675 0.432823899 1.144910992 1.183152868 1.036427572 1.058393231 1.00733985 0.341785693 FA 18:1;2O_10 2.026297318 0.90176794 1.347054494 2.031197742 1.559791281 1.698469265 1.691395661 1.302418033 FA 18:1;3O 3.268609619 7.084303214 4.883112744 4.909852219 1.913725564 2.287661589 2.626750481 2.218772107 FA 18:1;3O_2 0.161178478 0.532004518 0.268743336 0.302457459 0.376874504 0.30556375 1.006569529 0.387806654 FA 18:1;3O_3 0.258498524 0.448406483 0.36374067 0.576789547 0.260210988 0.268378212 0.500690382 0.224604098 FA 18:1;3O_4 0.345344419 1.285819037 0.330472625 0.299363141 0.422894846 0.420010191 0.436027034 0.458660161 FA 18:1;3O_5 0.313428817 1.266326766 0.326537944 0.288333326 0.429746285 0.389345197 0.397986992 0.502037746 FA 18:1;3O_6 2.334673613 7.931385458 1.974271012 1.680218753 2.573248384 2.968899185 2.86947422 3.70765164 FA 18:1;4O 1.902147473 2.831312444 2.119535487 1.492093031 1.619885053 0.865975165 1.484350133 1.800601144 FA 18:1;4O_2 0.240608965 0.385611228 1.734771221 0.592599095 0.237100616 0.252011479 0.18075288 0.211539059 FA 18:1;O 1.93645319 0.330388847 2.185184971 2.09538837 1.600589859 2.316724106 2.037407798 1.393490256 FA 18:2 0.735535265 5.606872063 6.276209958 0.048995554 0.147071501 0.069453012 0.032487918 0.055893934 FA 18:2_2 0.045375883 0.466260617 0.805398452 0.103714498 0.069573108 0.073593306 0.009807056 0.059317209 FA 18:2_3 7.596088682 3.042341943 3.241096264 5.964672112 4.410148599 5.39425991 4.443570364 3.037121136 FA 18:2;2O 1.170732888 0.565453717 1.215735246 1.474576122 0.392350739 0.469529448 0.4393336 0.318709646 FA 18:2;2O_2 3.063752541 4.773578253 3.586119675 5.50511111 2.07821303 3.350875664 3.615595364 3.500374421 FA 18:2;2O_3 9.407269581 4.159613836 32.61208046 23.18715573 7.894422808 9.519839886 9.59070528 8.913769364 FA 18:2;2O_4 0.550437482 0.328167221 0.062867971 0.345080035 0.204726434 0.313157083 0.289215508 0.013268641 FA 18:2;2O_5 0.153333454 0.665239667 0.155900862 0.189446841 0.165436533 0.204054471 0.215239272 0.234252763 FA 18:2;2O_6 0.64604209 0.077784989 0.81828033 0.556630398 0.554603547 0.626247117 0.688797645 0.518474296 FA 18:2;2O_7 1.838334422 0.246073151 1.007347828 1.31957057 1.195326502 1.595846967 1.510115911 0.783277717 FA 18:2;2O_8 0.502662407 0.156730715 0.81828033 0.708348512 0.482447915 0.534007402 0.586097889 0.312732719 FA 18:2;2O_9 1.636315229 1.189440412 1.855456979 3.195894433 1.165413847 1.912326342 2.510722721 1.939547451 FA 18:2;2O_10 1.381813341 0.520628046 1.917484702 1.936283396 1.174715469 1.699763316 1.66531376 1.189349888 FA 18:2;3O 1.743676784 3.273806032 6.186004937 3.860286082 2.112235792 2.573747519 3.331888376 2.36986897 FA 18:2;3O_2 0.367275995 0.554348708 0.650821705 0.450778407 0.500518017 0.418682615 0.371923259 0.415296379 FA 18:2;3O_3 0.242890164 0.339818276 0.258906634 0.264601448 0.340949824 0.28877796 0.293971876 0.288821558 FA 18:2;3O_4 0.167819368 0.212286964 0.47798549 0.26987276 0.200578516 0.204845653 0.244220777 0.225698027 FA 18:2;3O_5 0.367275995 0.554348708 0.650821705 0.450778407 0.500518017 0.418682615 0.427179245 0.446651092 FA 18:2;4O 3.393201181 44.33169 3.826123615 2.229528128 4.111316974 7.653432253 5.711725591 6.719750432 FA 18:2;4O_2 2.411723061 27.87328932 2.759770062 1.615835005 2.507668167 5.706753205 4.528596345 5.259813445 FA 18:2;O 3.020013433 2.169186798 2.365815215 4.962372222 2.053109994 3.64755203 4.079462956 2.385732674 FA 18:3 0.009412213 0.07731695 0.217569306 0 0 0 0 0 FA 18:3_2 1.353364919 0.183539999 0.511630198 1.275271356 0.75833932 1.063535912 0.860535591 0.470845224 FA 18:3;2O 0.919274615 1.573862821 1.513107876 0.955854405 2.271327561 2.153804377 2.544929327 2.395277813 FA 18:3;2O_2 1.877202537 2.738675012 3.265582263 1.991572923 3.353571294 3.575004693 3.7857854 3.75347245 FA 18:3;2O_3 0.799045769 0.392918879 0.625217306 0.701514679 0.331962037 0.291463284 0.27502271 0.22727508 FA 18:3;2O_4 3.56407324 3.771490798 6.310225534 4.674736764 3.060891595 3.197041115 3.450797573 3.138259582 FA 18:3;2O_5 0.748968317 3.364771004 6.144485073 0.217058687 0.740322154 0.582524272 0.472475564 0.498393614 FA 18:3;4O 0.255442807 0.306484527 0.304242386 0.240584277 0.34986955 0.343949472 0.363526035 0.450219304 FA 18:3;4O_2 0.086056249 0.646933095 0.168200362 0.138195289 0.134828147 0.213783323 0.195995785 0.250230346 FA 18:3;O 1.14741565 0.255078225 0.858090724 1.531744186 1.190267327 1.66375114 1.280720177 0.884599059 FA 19:1;2O 0.153372785 0.056860518 0.238303162 0.219090841 0.195194162 0.182380786 0.137320592 0.123120563 FA 19:2 0 3.476482592 1.796413588 0 0 0 0 0 FA 19:2;2O 0.03655061 0.180316769 0.035296231 0.044325549 0.048565055 0.054517781 0.095396243 0.056905042 FA 20:0;2O 0.627840909 0.249389989 0.592294052 0.664180971 0.345940938 0.320016226 0.311231423 0.250133722 FA 20:1;2O 0.553347977 0.167433211 0.664772727 0.791842414 0.673913865 0.77047015 0.652171069 0.599818484 FA 20:1;3O 0.05415275 0.625684117 0.060503686 0.362948073 0.073497939 0.079845653 0.092689219 0.017682319 FA 20:1;3O_2 0.316230395 1.538675636 0.596906727 0.485175806 0.427167543 0.551886097 0.621885106 0.631121433 FA 20:2;2O 0.202875399 0.896806725 0.136711325 0.142136703 0.19980338 0.207383468 0.205483086 0.248542865 FA 20:2;2O_2 0.178090812 0.291675767 0.846417065 0.255568674 0.418217567 0.475681221 0.495832274 0.543648479 FA 20:2;4O 0.277577089 3.183043877 0.351606323 0.210352138 0.445309487 0.652332645 0.620889503 0.709628996 FA 20:2;4O_2 0.048461855 0.215638125 0.051032057 0.047972893 0.069312209 0.081451483 0.068631227 0.082086127 FA 20:3;2O 0.237580477 0.612763116 0.646863845 0.2969228 0.719593905 1.172946951 0.840787035 0.761692451 FA 20:3;2O_2 0.351685788 0.233139669 0.222587618 0.210918332 0.191870534 0.188545969 0.098066931 0.13300734 FA 20:3;4O 0.059147788 0.41670151 0.057988735 0.04891655 0.078749953 0.096131926 0.103466444 0.121919657 FA 20:4 1.47670394 1.063472351 0.877062955 1.17898322 1 0.971346484 0.802659787 0.890289563 FA 20:4;2O 0.374742836 0.463854895 0.512705137 0.42415411 0.784149431 0.742460307 0.564438065 0.610685311 FA 20:4;2O_2 0.646178236 0.425803311 0.772834477 0.699473747 0.603463531 0.513701523 0.439315432 0.395063859 FA 20:4;2O_3 0.541212847 0.200451814 0.545480622 0.422661815 0.336503195 0.417174006 0.279019658 0.266618584 FA 20:4;3O 1.10886521 0.624676273 1.042186269 1.70576772 0.366109578 0.709582685 0.356713055 0.411027638 FA 20:4;3O_2 0.31266035 1.83974339 0.677078021 0.095212806 0.260642039 0.221038057 0.30028342 0.389680483 FA 20:4;3O_3 1.182217543 3.066938961 4.16057728 1.787576206 1.949366658 1.978027946 2.364994005 2.308391509 FA 20:4;4O 0.144629199 1.011485681 0.166693709 0.161821829 0.200631452 0.277262243 0.279048726 0.319603425 FA 20:4;O 5.578180971 4.03728712 9.730958231 39.22225538 2.527500284 6.845250228 1.777330039 8.961991987 FA 20:5 1.240521227 0.224206362 0.611868944 0.962161545 0.58819904 0.65118275 0.671905091 0.529465355 FA 20:5;2O 0.211047173 0.335038036 0.177512633 0.09431304 0.321287859 0.434747626 0.557239926 0.869977673 FA 20:5;2O_2 1.188819102 0.980077133 0.853631612 3.504413243 0.438919348 0.978212332 0.374535809 0.80837253 FA 20:5;2O_3 0.072692782 0.444986676 0.118715521 0.248669005 0.09136386 0.174016387 0.089240943 0.132289557 FA 20:5;2O_4 0.881332293 1.813230531 1.203739975 1.183697117 1.094921919 1.133076088 1.032858544 1.152411649 FA 20:5;2O_5 0.23324499 0.17698433 0.201410458 0.40243683 0.197738874 0.2221846 0.367214127 0.323282065 FA 20:5;2O_6 0.293134016 4.903240703 0.393230495 0.342982044 1.139743638 1.028110417 1.008811453 1.428951519 FA 20:5;2O_7 0.17571885 0.135331965 0.532572667 0.429710714 0.255794608 0.334327898 0.329621017 0.311307505 FA 20:5;3O 0.215425017 0.214667723 0.306783413 0.536892603 0.105546943 0.119988065 0.207041895 0.206528378 FA 20:5;3O_2 0.378742497 0.049724481 0.386496917 1.064497865 0.391987749 0.542911549 1 0.884088329 FA 20:5;3O_3 0.290916352 0.33161511 0.34552756 0.394966577 0.232612395 0.274097516 0.438472439 0.299971358 FA 20:5;4O 1.760788799 0.825970557 1.595417459 1.628203496 1.69756116 1.576965885 1.932077323 1.773891318 FA 22:1;2O 0.353855044 0.151594765 0.283424505 0.382273292 0.488546905 0.472995897 0.431684895 0.405254313 FA 22:2;2O 0.058491262 0.701091467 0.110370984 0.051778245 0.109694861 0.125308427 0.102739726 0.159789634 FA 22:3;2O 0.173634306 0.130049363 0.154478235 0.137299912 0.336771657 0.331743148 0.247861633 0.209610016 FA 22:3;2O_2 0.033186296 0.230581055 0.028779959 0.031540092 0.037123303 0.035797618 0.048919007 0.067733909 FA 22:4;2O 1.003488358 0.30234082 0.434530156 0.576938776 0.333648429 0.232624175 0.309796156 0.345315945 FA 22:5 0.404395392 0.082998945 0.131119327 0.229914369 0.169497486 0.178605911 0.134286545 0.126008952 FA 22:5;2O 1.777065786 1.411546838 1.41112489 1.765367346 1.325292094 1.383149842 1.122717198 0.89007906 FA 22:5;2O_2 0.494793179 0.434087604 0.617237842 0.696493546 0.621484478 0.772411227 0.505392246 0.387851515 FA 22:5;4O 0.089983299 0.076855151 0.083060011 0.195170231 0.139603736 0.168622271 0.311173286 0.186682357 FA 22:5;4O_2 0.32228132 3.966560162 0.752969844 0.431957935 0.294589178 0.217779461 0 0.139771068 FA 22:6 12.55081264 2.747105958 4.258440151 6.003015314 4.130105494 2.884447246 2.041106791 2.117802754 FA 22:6;2O 0.143019653 0.332207959 0.405017153 0.470494257 0.130933565 0.142811645 0.103967879 0.114251797 FA 22:6;2O_2 1.533966865 0.518250407 0.74334755 0.882091144 0.573463909 0.548342541 0.464063806 0.382140306 FA 22:6;2O_3 0.142998475 1.071026503 0.080426267 0.119229976 0.061126026 0.144105697 0.068580357 0.07626794 FA 22:6;3O 0.654846185 0 0.389484145 1.179909321 0.247287027 0.266004667 0.772090404 0.537354071 FA 22:6;4O 3.861821086 8.796655704 4.899057183 2.39005956 4.77761939 4.184626938 1.708495331 3.722766503 FA 22:6;O 2.375635347 4.04983057 1.45340967 3.418711623 0.565882709 1.723777021 0.706838414 0.885862082 FA 28:6;2O 0.152737438 0.296690027 0.140808261 0.208723781 0.162237683 0.161722899 0.229275826 0.212280998 FA 28:7 1.253406671 1.222786643 1.088304321 1.422604757 0.526917987 0.794299469 0.713382508 0.905711555 FA 28:7_2 0.500154299 0.034472645 0.849505702 0.594394238 1.109301622 0.77970619 0.687936485 0.950717956 FA 28:7_3 0.991707208 0.859675618 0.861176464 1.305780009 0.901701516 0.731621788 0.750968351 0.909269414 FA 28:7_4 0.382370026 0.366886541 0.258500997 0.419466548 0.341724959 0.279806764 0.280305948 0.306621207 FA 28:7_5 1.202058525 1.153089371 1.089457489 1.610844595 1.309607895 1 0.853609971 1.031368516 FA 28:7_6 0.216834882 0.236846539 0.202062375 0.32490333 0.411627028 0.249668106 0.278412848 0.255147853 FA 28:7_7 0.367033958 0.446880675 0.407256849 0.60059604 0.357571747 0.313693477 0.451408016 0.447365424 FA 28:7_8 0.342557968 0.354402376 0.188088174 0.464248564 0.466597346 0.389603336 0.435085934 0.28659574 FA 28:7_9 0.920515055 1.134277316 0.939968592 1.460759227 1.277562673 1.212348469 1.263729516 1.089743634 FA 28:7_10 0.388587351 0.446880675 0.407256849 0.600218577 0.450281695 0.398038138 0.431561353 0.475652303 FA 28:7_11 5.863603084 5.642102931 6.030761787 9.40268262 6.696082732 6.430570455 7.074484939 6.012726852 FA 28:7_12 0.362783183 0.355853298 0.365867368 0.522373451 0.388270881 0.369636056 0.428839795 0.397217209 FA 28:7_13 1.051466139 1.253449449 1.121129062 1.682900495 1.38948463 1.144303492 1.311616584 1.23995362 FA 40:8 0.299015515 0.188507454 0.362984447 0.405166852 0.456758801 0.34861275 0.43113259 0.431984844 LPA 16:0 0.074374939 0.491228946 0.104016967 0.365164569 0.06189738 0.098404897 0.074034374 0.045513681 LPA 16:0_2 0.071812373 0.510265659 0.055670808 0.105663259 0.032567021 0.034050984 0.024595763 0.041614185 LPE 16:0 32.22668276 11.62465443 27.28103704 46.55214035 17.14703369 19.750818 24.67075688 26.15904424 LPE 16:0_2 89.00052038 28.97684454 66.00819387 128.9500037 47.56167051 54.59063388 68.30740889 82.19473326 LPE 16:0_3 89.00052038 28.97684454 66.00819387 128.9500037 46.95336333 54.75239031 68.72639076 82.19473326 LPE 16:0_4 17.52666642 3.362905088 18.35133976 36.25842159 8.925239158 12.84677895 22.38872861 24.80741664 LPE 16:1 0.735317432 0.372630942 0.409088012 0.666884659 0.77594056 0.742044601 0.771298281 0.925184881 LPE 17:0 0.490972021 0.241339715 0.391031362 0.742030487 0.243263886 0.301396637 0.418044402 0.351603452 LPE 17:0_2 1.08968983 0.525155545 0.772472301 0.995461668 0.589087609 0.5988843 0.769884815 0.842712255 LPE 17:0_3 0.274721052 0.093436219 0.214130082 0.295882583 0.141819488 0.160519364 0.209440064 0.198073718 LPE 18:0 33.47754502 19.27061088 26.22351189 42.71354082 18.45491738 18.39665692 24.09755459 23.84315052 LPE 18:0_2 77.23107271 40.40239199 47.36676556 74.93349193 43.80006428 37.33909175 47.25564115 59.00232935 LPE 18:1 14.11131886 8.638405422 17.87285302 21.89068501 11.42738307 13.80921458 30.26019767 29.88000248 LPE 18:1_2 2.697556637 0.975637001 2.245311993 2.973314255 1.991027338 2.164042804 2.811398568 3.236240471 LPE 18:1_3 4.146743997 2.620657377 4.230549696 6.13823918 3.030597043 3.527007456 5.003441009 4.430670058 LPE 18:1_4 14.11131886 8.638405422 17.87285302 38.90975127 11.42738307 13.80921458 30.26019767 29.88000248 LPE 18:2 46.91007116 8.428574103 46.31604933 66.04806945 48.3435021 69.5058534 87.59651175 89.2995676 LPE 18:2_2 7.518149748 1.620850833 5.583781466 8.842510216 7.494086286 8.491789814 9.079822681 10.32481081 LPE 18:2_3 16.79826217 4.186398158 13.40156634 25.19867274 21.10724846 19.50362737 25.59963301 25.9593141 LPE 18:2_4 91.48967712 20.30249059 104.4177136 121.5289088 90.18170681 122.430081 150.0950838 158.1624054 LPE 18:2_5 15.21687724 4.861660104 27.84748041 67.45322314 19.45348811 25.42882047 87.59232586 88.94051025 LPE 18:3 1.486376343 0.165904283 0.723923323 0.741503794 1.832835482 1.093081183 1.313153592 1.663090403 LPE 18:3_2 6.027967373 0.588091211 4.895725163 6.500041696 5.367780845 6.315232259 10.08163948 10.0614326 LPE 18:3_3 0.627438523 0.049936659 0.365612396 0.657281302 0.71750293 0.592300059 0.672322953 0.861271098 LPE 18:3_4 1.395270597 0.113224915 1.397168073 2.794124747 1.110504027 1.849186022 2.710773591 2.833860743 LPE 19:0 0.188428817 0.116685284 0.149277386 0.20711298 0.15158241 0.119297457 0.128618146 0.157536208 LPE 20:0 0.182362765 0.134614305 0.176904177 0.237103719 0.132181344 0.117285979 0.14302896 0.167547217 LPE 20:1 0.664273526 0.794477762 0.765414214 1.000263346 0.688108292 0.616964142 1.011424003 1.646577933 LPE 20:1_2 0.124742836 0.14460226 0.165036391 0.212744199 0.142258101 0.109736228 0.164398096 0.198132383 LPE 20:3 1.300343693 0.131125853 0.641529716 1.069523387 0.824645517 1.358901464 1.901108245 1.826282607 LPE 20:3_2 1.356393407 0.2483291 0.997369153 1.752818901 0.940692706 2.037125194 2.429392101 2.263516242 LPE 20:4 21.35664755 6.093966663 13.21056627 22.03030675 15.53527054 25.28589149 28.90414592 29.29128894 LPE 20:4_2 21.39242061 6.093966663 13.21056627 22.03030675 15.49846107 25.28589149 28.90414592 29.29128894 LPE 20:4_3 13.02395258 3.383302235 5.95145392 9.35992837 11.48966612 11.03365875 11.08900476 14.06000048 LPE 20:4_4 14.48785277 5.786193469 18.91739488 31.82921123 10.52049004 22.43522368 39.48546201 41.24604788 LPE 20:4_5 3.906767354 1.27199316 1.667142807 2.732936266 2.837966499 3.23118932 2.68644308 3.009565845 LPE 20:5 11.540281 2.830878728 7.204186176 10.47368075 8.295991984 10.13961339 11.73165583 11.78046525 LPE 20:5_2 2.876313051 1.013663623 1.053677391 1.500796622 2.912852119 1.691740868 1.614959485 1.734520207 LPE 20:5_3 1.256595508 0.308531418 0.531086296 1.066499296 0.966706999 0.829983104 0.744449693 1.002677884 LPE 20:5_4 2.981390381 0.537895571 2.147637453 4.410683954 1.723639732 2.902359465 2.804018749 2.787173762 LPE 22:5 0.727602503 0.085676129 0.380290668 0.794831393 0.244935153 0.644347074 1.126986665 1.069776831 LPE 22:6 41.60006717 4.995069987 26.16539857 58.56443422 27.94724543 67.79098723 79.14022746 84.91386254 LPE 22:6_2 12.91636412 2.240038566 4.512183603 11.44464683 9.911608122 10.64949981 14.24900258 15.56729392 LPE 22:6_3 35.27874794 2.138926505 20.89818796 32.35930951 16.93060839 37.21175843 44.47143272 47.66047809 LPE 22:6_4 8.678384282 1.034975007 2.890724236 4.236989602 4.75214202 6.330630129 5.958057483 9.217640218 LPE O-20:1 0.502977055 0.510821066 0.435089356 0.470503035 0.415907286 0.359672531 0.570073762 0.652106246 LPG 16:0 2.014930656 2.763184663 1.494037133 1.414704372 0.863398495 1.138889261 1.150775771 1.440905373 LPG 18:2 1.403161003 1.308054018 1.555085532 2.04906139 0.654766136 1.442947755 1.338410668 1.3580497 LPG 18:2_2 4.729702173 3.052604482 4.650497195 4.87262385 3.78450864 5.438891273 4.348108717 5.538962182 LPG 22:6 2.247298262 3.047633906 2.263693153 3.302079996 2.322146179 1.618365472 1.166908906 1.621859266 LPG 22:6_2 1.493870413 2.75705335 0.80385703 0.68522233 1.272669868 0.509591402 0.187147996 0.467042353 LPI 18:2 2.999425162 1.193403144 3.483279055 3.260238679 4.867901841 6.474819637 7.923927183 6.985509747 LPI 18:2_2 3.005294559 0.870652696 5.428541213 4.526411426 3.829114833 6.911488226 9.217691944 7.520548276 LPI 20:4 8.270621551 4.176691026 6.51957779 7.577873655 9.614591447 12.09713431 14.2170052 13.88518916 LPI 20:4_2 5.77290275 2.391798706 2.827288373 2.606767119 5.997050705 3.688519149 2.62782239 3.823194067 LPS 20:4 0.509690556 0.668266321 0.158864911 0.261915317 0.177320679 0.269326959 0.077980451 0.20449926 NAGlySer 15:1;O 0.424911051 0 0.361353206 0.462427086 0.402128786 0.436977016 0.571389121 0.630576194 NAGlySer 17:0;O 1.418887356 0.306384678 0.722952691 1.972546162 1.639804137 1.457893043 1.52474474 2.085057336 NAGlySer 19:1;O 0 0 0 0 1.982383635 1.85074827 0.533425384 0.43740963 NAGlySer 19:1;O_2 0.090367533 0.295501208 0.213918571 0.197658853 0.192997315 0.136961594 0.203204825 0.159572229 NAGlySer 20:0;O 0.079575709 0.021960398 0.05916798 0.983106344 0.014678413 0.022991203 0.159027652 0.113744517 NAGlySer 9:0;O 0.07830199 0.078911403 0.232273654 0.250556319 0.065943207 0.114664351 0.176694161 0.13054341 OxFA 16:1;(2OH) 0.166022243 1.075834826 0.192738515 0.235089121 0.121416418 0.195398407 0.150793939 0.121046583 PE 32:0|PE 16:0_16:0 0.440277374 1.890079442 0.356360971 0.505874814 0.160029493 0.462392051 0.506820246 0.482778374 PE 34:1|PE 16:0_18:1 5.818169716 9.124239436 5.374611747 8.228233342 2.460426513 4.541221906 6.990025798 6.213678606 PE 34:2|PE 16:0_18:2 64.47962654 48.35412779 98.49680126 148.2855199 58.04622452 62.85565628 97.16655645 71.01308919 PE 34:3|PE 16:0_18:3 12.63520186 3.986554795 10.09612732 16.19175551 3.05603282 3.751109666 8.01355692 7.516300241 PE 36:2|PE 18:0_18:2 68.15639825 45.01381652 73.27288373 108.5768686 47.00161077 66.06171217 104.4002616 81.17113958 PE 36:3|PE 18:1_18:2 14.90216563 11.77638337 15.16374704 18.84801854 9.785317805 13.60618597 20.21976672 15.22943188 PE 36:4|PE 16:0_20:4 49.03219394 29.79601605 34.19214165 58.54626773 18.98399062 23.10642064 33.37555685 27.16989727 PE 36:4|PE 18:2_18:2 43.9486458 61.11856368 45.94412348 53.07248603 14.39473286 19.00263504 34.63579085 28.16495215 PE 36:5|PE 16:0_20:5 9.118340957 3.989394233 6.979434194 13.52309765 2.714606572 3.263869147 5.323058755 4.049185419 PE 38:4|PE 18:0_20:4 87.87918724 66.12979038 67.08986602 108.4875415 41.20653382 50.31318055 72.90981432 65.95140468 PE 38:5|PE 16:0_22:5 16.67159212 14.12110357 9.533007278 16.00219016 4.713835218 7.220843614 9.808807819 8.668163199 PE 38:5|PE 18:0_20:5 14.36274083 6.752426003 9.991948102 19.52927751 4.971191439 6.175850185 9.642640166 7.647071409 PE 38:6|PE 16:0_22:6 122.4186998 34.70950993 75.48016434 150.6364813 39.46107309 55.07994958 82.36889648 78.3009238 PE 38:6|PE 16:0_22:6_2 15.83693363 7.85085776 7.805201428 14.91597063 10.42177563 7.838917422 10.94479852 25.35764595 PE 40:6|PE 18:0_22:6 67.58652822 38.54796777 44.09865966 77.86616748 28.99068325 40.12903972 60.09786345 60.7935717 PE O-36:2|PE O-18:0_18:2 5.60163738 3.002805115 6.03326225 9.148189276 8.15487957 8.947077992 12.51136223 11.34851491 PE O-38:5|PE O-18:1_20:4 27.46764873 12.81251287 24.93353924 30.61432076 11.50274889 16.07532988 28.12815668 22.94262909 PE O-38:7|PE O-16:1_22:6 67.46386388 58.70229589 91.6759886 145.0899195 73.65786668 62.40264442 75.19940409 59.15153858 PE O-40:7|PE O-18:1_22:6 32.82109836 22.69102551 35.15131426 53.92427042 27.28037206 28.89109854 38.31453436 32.92804911 PE-Cer 34:1;2O 17.34370764 38.21578166 19.87337745 27.63337825 6.662513707 7.131926192 11.77731914 12.32176023 PEtOH 31:3|PEtOH 15:0_16:3 0.744593499 0.733014859 1.10393584 1.184004354 1.319866147 1.023866196 1.107234475 1.023000128 PI O-16:0 0.839974223 0.772245902 0.9861359 2.003629788 0.312700873 0.708543421 1.362723012 1.190771652 PI O-18:0 1.670862983 2.237426908 1.47790726 1.860395809 0.595670586 0.777161669 1.065015806 0.800646005 PI O-18:0_2 1.393337327 2.276083823 1.177506838 1.569178843 0.803213975 0.891802553 1.218843792 1.101380008 PMeOH 26:0|PMeOH 13:0_13:0 0.049850542 1.994349207 0.1233224 0.078674667 0.075464136 0.05085689 0.072533702 0.061146176 SE 28:1;O;S 6.346252057 6.455679811 4.250049256 3.686442501 4.008791167 3.645325994 2.141597326 2.120504795 ST 24:1;O3;T 0.052936514 0 0.089008391 0.06319869 0.591307143 0.782726761 0.216311181 0.228769312 ST 24:1;O3;T_2 0.037131499 0 0.087353971 0.083546571 0.44462888 0.538912058 0.291969769 0.253201556 ST 24:1;O3;T_3 0.442924654 0.013048932 0.251703676 0.307434701 0.92649828 0.886113421 0.452766978 0.449429052 ST 24:1;O3;T_4 0.482642923 0.077650818 0.163239998 0.564017258 1.382648315 1.112723274 0.559881545 0.554832788 ST 24:1;O3;T_5 1.044670951 0.258257771 1.259599115 2.005113305 2.056010133 2.194727914 1.839119218 1.607417325 ST 24:1;O3;T_6 0.427655146 0.141597449 0.187728895 0.332689598 0.820058986 0.899660731 0.358162857 0.322919722 ST 24:1;O3;T_7 0.588500823 0.140664491 0.225192388 0.35038646 0.698279578 0.88495682 0.465139348 0.380715092 ST 24:1;O3;T_8 11.366801 3.577838033 7.959169719 15.3333348 18.32427875 14.94370876 13.97594564 11.1236658 ST 24:1;O4 0.546567916 0.34046729 0.428341292 0.408739581 0.672870269 0.63257657 0.606518658 0.502331071 ST 24:1;O4_2 0.282321014 0.135054261 0.038920889 0.016068505 1.205713313 0.700323178 0.238792195 0.382802875 ST 24:1;O4_3 0.078259633 0 0 0 0.349536809 0.193514322 0.051022855 0.087169276 ST 24:1;O4;T 6.27522933 3.664503286 15.26045385 12.08439806 2.582682346 2.446122539 1.209156644 1.382454336 ST 24:1;O4;T_2 101.0333527 56.12808048 385.5561865 398.4709068 24.71349491 34.35213954 16.36475782 17.3950397 ST 24:1;O4;T_3 10.51152701 4.772420636 30.5996187 26.24778241 4.299168148 4.896097061 2.595370808 2.72760809 ST 24:1;O4;T_4 0.511793252 0.205955954 1.538167563 1.206112264 0.170393617 0.231152443 0.1170597 0.099482023 ST 24:1;O4;T_5 0.270370438 0.123063098 1.018346391 0.751344163 0.100177714 0.121543609 0.050968351 0.04316018 ST 24:1;O4;T_6 52.62774712 18.66036894 132.1393074 162.9214921 17.8455666 27.06144733 17.29247484 17.45306973 ST 27:1;O;S 333.1134911 380.3861136 302.4357007 449.7242502 241.3759595 249.6552862 249.3040805 189.2300323 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Average Rt(min) Average Mz Adduct type DMPE 32:0|DMPE 16:0_16:0 13.565 718.54028 [M-H]- DMPE 34:1|DMPE 16:0_18:1 13.676 744.55823 [M-H]- DMPE 34:2|DMPE 16:0_18:2 12.532 742.54077 [M-H]- DMPE 36:2|DMPE 18:0_18:2 13.996 770.56903 [M-H]- DMPE 36:4|DMPE 16:0_20:4 12.332 766.54272 [M-H]- DMPE 36:4|DMPE 18:2_18:2 11.67 766.53857 [M-H]- FA 14:1;2O 4.394 257.17648 [M-H]- FA 14:1;2O_2 3.97 257.17664 [M-H]- FA 14:1;2O_3 4.323 257.17642 [M-H]- FA 14:1;2O_4 4.166 257.1767 [M-H]- FA 14:1;2O_5 3.588 257.17664 [M-H]- FA 14:1;2O_6 3.673 257.17648 [M-H]- FA 14:1;2O_7 1.56 257.1767 [M-H]- FA 15:1;2O 5.163 271.19171 [M-H]- FA 15:1;2O_2 5.317 271.1918 [M-H]- FA 15:1;2O_3 1.6 271.19174 [M-H]- FA 15:1;2O_4 4.879 271.19278 [M-H]- FA 16:0 6.577 255.23328 [M-H]- FA 16:0_2 8.828 255.23323 [M-H]- FA 16:0_3 6.891 255.23328 [M-H]- FA 16:0;2O 7.748 271.22879 [M-H]- FA 16:0;2O_2 5.876 271.228 [M-H]- FA 16:0;2O_3 7.452 271.22891 [M-H]- FA 16:0;2O_4 5.738 271.22925 [M-H]- FA 16:0;2O_5 6.747 271.22873 [M-H]- FA 16:1;2O 1.651 285.207 [M-H]- FA 16:1;2O_2 6.801 269.21313 [M-H]- FA 16:1;3O 4.821 301.20285 [M-H]- FA 16:1;3O_2 3.089 301.20276 [M-H]- FA 16:1;3O_3 1.555 301.20276 [M-H]- FA 16:1;3O_4 3.735 301.20285 [M-H]- FA 16:1;3O_5 4.266 301.20291 [M-H]- FA 16:1;3O_6 3.299 301.20294 [M-H]- FA 16:1;3O_7 2.505 301.20294 [M-H]- FA 16:2 4.531 251.20239 [M-H]- FA 16:2;2O 5.093 283.19254 [M-H]- FA 16:2;2O_2 6.077 267.19763 [M-H]- FA 16:2;2O_3 7.84 283.19269 [M-H]- FA 16:2;2O_4 12.463 283.19244 [M-H]- FA 16:2;2O_5 5.863 283.19269 [M-H]- FA 16:2;2O_6 5.484 283.1926 [M-H]- FA 16:2;2O_7 5.727 283.19275 [M-H]- FA 16:2;2O_8 6.574 283.19272 [M-H]- FA 16:2;2O_9 8.343 283.19238 [M-H]- FA 16:2;2O_10 6.897 283.19269 [M-H]- FA 16:2;2O_11 12.587 283.19165 [M-H]- FA 16:2;2O_12 6.028 283.19244 [M-H]- FA 16:2;2O_13 7.62 283.19128 [M-H]- FA 16:2;2O_14 4.831 283.19235 [M-H]- FA 16:2;2O_15 6.087 283.19257 [M-H]- FA 16:2;2O_16 13.987 283.19135 [M-H]- FA 16:2;2O_17 12.892 283.19272 [M-H]- FA 16:2;2O_18 12.023 283.19278 [M-H]- FA 16:2;3O 1.015 299.18753 [M-H]- FA 16:2;3O_2 5.189 299.18762 [M-H]- FA 16:2;3O_3 1.583 299.18637 [M-H]- FA 16:2;3O_4 4.944 299.18741 [M-H]- FA 16:2;3O_5 1.659 299.18588 [M-H]- FA 16:3;2O 4.731 281.17673 [M-H]- FA 16:3;2O_2 4.803 281.17633 [M-H]- FA 16:3;2O_3 1.679 281.1763 [M-H]- FA 16:3;2O_4 4.578 281.17621 [M-H]- FA 16:3;2O_5 1.665 265.18134 [M-H]- FA 16:3;2O_6 3.806 281.17642 [M-H]- FA 16:3;2O_7 4.172 281.17639 [M-H]- FA 16:3;2O_8 1.553 281.1763 [M-H]- FA 16:3;2O_9 4.372 281.17603 [M-H]- FA 16:4;2O 5.408 263.16614 [M-H]- FA 17:1;2O 6.583 299.2236 [M-H]- FA 17:2 5.196 265.21829 [M-H]- FA 17:2_2 6.307 265.21732 [M-H]- FA 17:2;2O 5.902 297.20746 [M-H]- FA 17:2;2O_2 6.584 297.20755 [M-H]- FA 17:2;2O_3 6.311 297.20734 [M-H]- FA 17:2;2O_4 6.113 297.20734 [M-H]- FA 17:3 5.094 263.20276 [M-H]- FA 18:0 9.737 283.26547 [M-H]- FA 18:0;2O 8.651 299.26083 [M-H]- FA 18:0;2O_2 5.723 315.25552 [M-H]- FA 18:0;2O_3 5.677 315.25412 [M-H]- FA 18:0;2O_4 8.397 299.2598 [M-H]- FA 18:0;2O_5 6.885 299.25967 [M-H]- FA 18:0;2O_6 7.799 299.26105 [M-H]- FA 18:0;2O_7 7.604 299.25974 [M-H]- FA 18:0;2O_8 5.479 315.25406 [M-H]- FA 18:0;3O 1.4 331.24966 [M-H]- FA 18:0;3O_2 4.44 331.2496 [M-H]- FA 18:0;3O_3 4.529 331.25021 [M-H]- FA 18:1 8.945 281.24969 [M-H]- FA 18:1;2O 6.56 313.23883 [M-H]- FA 18:1;2O_2 7.708 297.24445 [M-H]- FA 18:1;2O_3 7.97 297.24435 [M-H]- FA 18:1;2O_4 4.429 313.23895 [M-H]- FA 18:1;2O_5 6.39 297.24445 [M-H]- FA 18:1;2O_6 4.821 313.23892 [M-H]- FA 18:1;2O_7 6.315 297.24457 [M-H]- FA 18:1;2O_8 6.154 297.24448 [M-H]- FA 18:1;2O_9 6.597 297.24442 [M-H]- FA 18:1;2O_10 5.025 313.23892 [M-H]- FA 18:1;3O 1.568 329.23343 [M-H]- FA 18:1;3O_2 5.843 329.23495 [M-H]- FA 18:1;3O_3 5.708 329.23474 [M-H]- FA 18:1;3O_4 5.534 329.23486 [M-H]- FA 18:1;3O_5 5.168 329.2348 [M-H]- FA 18:1;3O_6 4.922 329.2348 [M-H]- FA 18:1;4O 1.552 345.22665 [M-H]- FA 18:1;4O_2 1.261 345.22986 [M-H]- FA 18:1;O 6.228 297.24435 [M-H]- FA 18:2 5.681 279.23413 [M-H]- FA 18:2_2 6.633 279.2341 [M-H]- FA 18:2_3 8.36 279.23407 [M-H]- FA 18:2;2O 7.066 295.22879 [M-H]- FA 18:2;2O_2 6.569 311.22415 [M-H]- FA 18:2;2O_3 5.99 311.22388 [M-H]- FA 18:2;2O_4 4.694 311.22421 [M-H]- FA 18:2;2O_5 7.223 295.22888 [M-H]- FA 18:2;2O_6 3.578 311.22382 [M-H]- FA 18:2;2O_7 5.69 295.2291 [M-H]- FA 18:2;2O_8 3.652 311.22366 [M-H]- FA 18:2;2O_9 6.444 311.22391 [M-H]- FA 18:2;2O_10 4.191 311.224 [M-H]- FA 18:2;3O 1.574 327.21783 [M-H]- FA 18:2;3O_2 4.465 327.2182 [M-H]- FA 18:2;3O_3 5.055 327.21942 [M-H]- FA 18:2;3O_4 3.71 327.21747 [M-H]- FA 18:2;3O_5 4.425 327.21786 [M-H]- FA 18:2;4O 3.944 343.2128 [M-H]- FA 18:2;4O_2 4.11 343.21289 [M-H]- FA 18:2;O 6.011 295.22903 [M-H]- FA 18:3 4.98 277.2178 [M-H]- FA 18:3_2 7.818 277.2178 [M-H]- FA 18:3;2O 5.555 309.21667 [M-H]- FA 18:3;2O_2 5.527 309.20776 [M-H]- FA 18:3;2O_3 6.658 293.2153 [M-H]- FA 18:3;2O_4 5.462 309.20779 [M-H]- FA 18:3;2O_5 5.187 309.20782 [M-H]- FA 18:3;4O 4.593 341.19797 [M-H]- FA 18:3;4O_2 3.543 341.19803 [M-H]- FA 18:3;O 5.373 293.21246 [M-H]- FA 19:1;2O 7.038 327.25443 [M-H]- FA 19:2 6.106 293.24908 [M-H]- FA 19:2;2O 7.513 309.24564 [M-H]- FA 20:0;2O 8.915 327.29102 [M-H]- FA 20:1;2O 7.48 341.27054 [M-H]- FA 20:1;3O 1.677 357.26526 [M-H]- FA 20:1;3O_2 6.053 357.2652 [M-H]- FA 20:2;2O 8.113 323.26068 [M-H]- FA 20:2;2O_2 6.899 339.25482 [M-H]- FA 20:2;4O 5.205 371.24451 [M-H]- FA 20:2;4O_2 3.226 371.24414 [M-H]- FA 20:3;2O 6.351 337.23941 [M-H]- FA 20:3;2O_2 5.129 337.23969 [M-H]- FA 20:3;4O 2.769 369.22949 [M-H]- FA 20:4 8.264 303.23459 [M-H]- FA 20:4;2O 5.914 335.22314 [M-H]- FA 20:4;2O_2 4.387 335.22287 [M-H]- FA 20:4;2O_3 4.155 335.22278 [M-H]- FA 20:4;3O 1.671 351.21973 [M-H]- FA 20:4;3O_2 1.082 351.21786 [M-H]- FA 20:4;3O_3 1.535 351.21951 [M-H]- FA 20:4;4O 2.293 367.21384 [M-H]- FA 20:4;O 6.399 319.22818 [M-H]- FA 20:5 7.731 301.21838 [M-H]- FA 20:5;2O 6.219 317.2124 [M-H]- FA 20:5;2O_2 5.818 317.21277 [M-H]- FA 20:5;2O_3 6.368 317.21277 [M-H]- FA 20:5;2O_4 5.493 333.20786 [M-H]- FA 20:5;2O_5 4.992 333.20764 [M-H]- FA 20:5;2O_6 1.567 333.20801 [M-H]- FA 20:5;2O_7 5.99 333.2059 [M-H]- FA 20:5;3O 3.586 349.20297 [M-H]- FA 20:5;3O_2 6.658 349.20236 [M-H]- FA 20:5;3O_3 4.478 349.20248 [M-H]- FA 20:5;4O 5.99 365.19806 [M-H]- FA 22:1;2O 8.292 369.30176 [M-H]- FA 22:2;2O 8.878 351.29193 [M-H]- FA 22:3;2O 7.457 365.27084 [M-H]- FA 22:3;2O_2 8.514 349.27762 [M-H]- FA 22:4;2O 7.832 347.26044 [M-H]- FA 22:5 8.393 329.24936 [M-H]- FA 22:5;2O 5.083 361.2395 [M-H]- FA 22:5;2O_2 5.256 361.23953 [M-H]- FA 22:5;4O 3.845 409.22488 [M-H]- FA 22:5;4O_2 0.563 409.22318 [M-H]- FA 22:6 8.111 327.23373 [M-H]- FA 22:6;2O 6.021 359.22321 [M-H]- FA 22:6;2O_2 5.884 343.22842 [M-H]- FA 22:6;2O_3 4.975 359.22446 [M-H]- FA 22:6;3O 6.946 375.21878 [M-H]- FA 22:6;4O 1.078 391.21298 [M-H]- FA 22:6;O 6.303 343.22821 [M-H]- FA 28:6;2O 9.389 427.32312 [M-H]- FA 28:7 21.748 409.31213 [M-H]- FA 28:7_2 23.74 409.31201 [M-H]- FA 28:7_3 21.54 409.31207 [M-H]- FA 28:7_4 24.808 409.31201 [M-H]- FA 28:7_5 23.613 409.31204 [M-H]- FA 28:7_6 20.006 409.31238 [M-H]- FA 28:7_7 16.424 409.31204 [M-H]- FA 28:7_8 12.303 409.31195 [M-H]- FA 28:7_9 22.749 409.31189 [M-H]- FA 28:7_10 16.484 409.31168 [M-H]- FA 28:7_11 10.383 409.31189 [M-H]- FA 28:7_12 15.322 409.3121 [M-H]- FA 28:7_13 22.251 409.31195 [M-H]- FA 40:8 9.283 575.4726 [M-H]- LPA 16:0 6.961 409.23865 [M-H]- LPA 16:0_2 6.775 409.23853 [M-H]- LPE 16:0 7.017 452.27991 [M-H]- LPE 16:0_2 6.674 452.27979 [M-H]- LPE 16:0_3 6.705 452.27994 [M-H]- LPE 16:0_4 6.468 452.27985 [M-H]- LPE 16:1 5.768 450.26257 [M-H]- LPE 17:0 7.513 466.29538 [M-H]- LPE 17:0_2 7.241 466.29556 [M-H]- LPE 17:0_3 7.069 466.29587 [M-H]- LPE 18:0 7.973 480.31165 [M-H]- LPE 18:0_2 7.746 480.31174 [M-H]- LPE 18:1 6.95 478.29559 [M-H]- LPE 18:1_2 6.766 478.29541 [M-H]- LPE 18:1_3 7.227 478.2952 [M-H]- LPE 18:1_4 6.909 478.29553 [M-H]- LPE 18:2 6.236 476.2778 [M-H]- LPE 18:2_2 6.405 476.27798 [M-H]- LPE 18:2_3 6.036 476.27805 [M-H]- LPE 18:2_4 6.567 476.27786 [M-H]- LPE 18:2_5 6.185 476.28064 [M-H]- LPE 18:3 5.31 474.26486 [M-H]- LPE 18:3_2 5.546 474.26202 [M-H]- LPE 18:3_3 5.791 474.26492 [M-H]- LPE 18:3_4 5.969 474.26483 [M-H]- LPE 19:0 8.198 494.32803 [M-H]- LPE 20:0 8.612 508.3428 [M-H]- LPE 20:1 7.868 506.32535 [M-H]- LPE 20:1_2 8.085 506.32773 [M-H]- LPE 20:3 6.913 502.29578 [M-H]- LPE 20:3_2 6.637 502.29556 [M-H]- LPE 20:4 6.196 500.28064 [M-H]- LPE 20:4_2 6.232 500.28052 [M-H]- LPE 20:4_3 6.055 500.27783 [M-H]- LPE 20:4_4 6.535 500.27777 [M-H]- LPE 20:4_5 6.379 500.27789 [M-H]- LPE 20:5 5.555 498.26291 [M-H]- LPE 20:5_2 5.36 498.26288 [M-H]- LPE 20:5_3 5.793 498.26312 [M-H]- LPE 20:5_4 5.945 498.26288 [M-H]- LPE 22:5 6.742 526.29651 [M-H]- LPE 22:6 6.157 524.27771 [M-H]- LPE 22:6_2 6.03 524.27765 [M-H]- LPE 22:6_3 6.445 524.27747 [M-H]- LPE 22:6_4 6.316 524.27765 [M-H]- LPE O-20:1 8.92 492.3465 [M-H]- LPG 16:0 6.552 483.27463 [M-H]- LPG 18:2 6.346 507.2746 [M-H]- LPG 18:2_2 6.111 507.27496 [M-H]- LPG 22:6 6.102 555.27356 [M-H]- LPG 22:6_2 5.906 555.27338 [M-H]- LPI 18:2 5.678 595.28906 [M-H]- LPI 18:2_2 6.099 595.28931 [M-H]- LPI 20:4 5.677 619.29175 [M-H]- LPI 20:4_2 5.906 619.29199 [M-H]- LPS 20:4 5.532 544.26953 [M-H]- NAGlySer 15:1;O 9.213 399.25638 [M-H]- NAGlySer 17:0;O 5.823 429.30258 [M-H]- NAGlySer 19:1;O 5.583 455.31757 [M-H]- NAGlySer 19:1;O_2 8.42 455.31998 [M-H]- NAGlySer 20:0;O 4.971 471.34869 [M-H]- NAGlySer 9:0;O 3.235 317.17755 [M-H]- OxFA 16:1;(2OH) 6.964 269.21307 [M-H]- PE 32:0|PE 16:0_16:0 13.894 690.50812 [M-H]- PE 34:1|PE 16:0_18:1 14.014 716.52704 [M-H]- PE 34:2|PE 16:0_18:2 12.895 714.50879 [M-H]- PE 34:3|PE 16:0_18:3 12.019 712.49396 [M-H]- PE 36:2|PE 18:0_18:2 14.345 742.54364 [M-H]- PE 36:3|PE 18:1_18:2 13.015 740.52753 [M-H]- PE 36:4|PE 16:0_20:4 12.656 738.5094 [M-H]- PE 36:4|PE 18:2_18:2 12.032 738.5094 [M-H]- PE 36:5|PE 16:0_20:5 11.797 736.49384 [M-H]- PE 38:4|PE 18:0_20:4 14.076 766.54028 [M-H]- PE 38:5|PE 16:0_22:5 12.76 764.52783 [M-H]- PE 38:5|PE 18:0_20:5 13.14 764.5282 [M-H]- PE 38:6|PE 16:0_22:6 12.305 762.51257 [M-H]- PE 38:6|PE 16:0_22:6_2 12.081 762.5127 [M-H]- PE 40:6|PE 18:0_22:6 13.671 790.54297 [M-H]- PE O-36:2|PE O-18:0_18:2 15.343 728.56097 [M-H]- PE O-38:5|PE O-18:1_20:4 14.744 750.54657 [M-H]- PE O-38:7|PE O-16:1_22:6 12.891 746.51776 [M-H]- PE O-40:7|PE O-18:1_22:6 14.294 774.54718 [M-H]- PE-Cer 34:1;2O 12.065 659.51404 [M-H]- PEtOH 31:3|PEtOH 15:0_16:3 8.826 655.42963 [M-H]- PI O-16:0 6.53 571.29083 [M-H]- PI O-18:0 7.462 599.32367 [M-H]- PI O-18:0_2 7.217 599.32367 [M-H]- PMeOH 26:0|PMeOH 13:0_13:0 4.887 577.37665 [M-H]- SE 28:1;O;S 9.076 479.32144 [M-H]- ST 24:1;O3;T 1.307 498.29013 [M-H]- ST 24:1;O3;T_2 0.748 498.28964 [M-H]- ST 24:1;O3;T_3 3.55 498.29007 [M-H]- ST 24:1;O3;T_4 3.159 498.29309 [M-H]- ST 24:1;O3;T_5 1.017 498.28992 [M-H]- ST 24:1;O3;T_6 3.353 498.28979 [M-H]- ST 24:1;O3;T_7 3.233 498.29245 [M-H]- ST 24:1;O3;T_8 1.558 498.29004 [M-H]- ST 24:1;O4 7.754 391.28583 [M-H]- ST 24:1;O4_2 5.048 391.28787 [M-H]- ST 24:1;O4_3 5.52 391.28601 [M-H]- ST 24:1;O4;T 1.32 514.28479 [M-H]- ST 24:1;O4;T_2 1.168 514.28479 [M-H]- ST 24:1;O4;T_3 1.521 514.28461 [M-H]- ST 24:1;O4;T_4 3.206 514.28729 [M-H]- ST 24:1;O4;T_5 3.37 514.28448 [M-H]- ST 24:1;O4;T_6 0.668 514.28485 [M-H]- ST 27:1;O;S 8.837 465.30566 [M-H]- METABOLITES_END #END