#METABOLOMICS WORKBENCH DovileAnderson_20210517_165800 DATATRACK_ID:2644 STUDY_ID:ST001796 ANALYSIS_ID:AN002918 PROJECT_ID:000000 VERSION 1 CREATED_ON May 20, 2021, 1:19 pm #PROJECT PR:PROJECT_TITLE Changes in mesenteric lymph lipid profile of mice upon high-fat diet with and PR:PROJECT_TITLE without Celecoxib PR:PROJECT_TYPE Untargeted lipidomics PR:PROJECT_SUMMARY Untargeted lipidomic profiling of mice mesenteric lymph upon HFD diet and HFD PR:PROJECT_SUMMARY supplemented with COX-2 inhibitor drug Celecoxib. It is proposed that Celecoxib PR:PROJECT_SUMMARY can rescue from negative morphological changes induced by obesity/HFD diet in PR:PROJECT_SUMMARY lymphatic system. PR:INSTITUTE Monash Institute of Pharmaceutical Sciences PR:DEPARTMENT Drug Delivery, Disposition and Dynamics PR:LABORATORY Trevaskis Lab, Creek Lab PR:LAST_NAME Anderson PR:FIRST_NAME Dovile PR:ADDRESS 399 Royal Pd PR:EMAIL dovile.anderson@monash.edu PR:PHONE +61448671141 PR:FUNDING_SOURCE Department of Health | National Health and Medical Research Council (NHMRC) - PR:FUNDING_SOURCE 1100036 [Trevaskis] PR:PROJECT_COMMENTS This lipidomics project is part of a larger obesity/lymph research as described PR:PROJECT_COMMENTS in the manuscript PR:PUBLICATIONS Manuscript NATMETAB-A20022406A Mesenteric lymphatic dysfunction promotes insulin PR:PUBLICATIONS resistance and represents a potential novel treatment target in obesity PR:CONTRIBUTORS Dr Enyuan Cao , Matthew Watt , Cameron Nowell , Dr Tim Quach , Jamie Simpson , PR:CONTRIBUTORS Ms Violena Ferreira , Sonya Argawal , Hannah Chu , Anubhav Srivastava , Dr PR:CONTRIBUTORS Dovile Anderson , Gracia Gracia , Alina Lam , Gabriela Segal , Jiwon Hong , Dr PR:CONTRIBUTORS Luojuan Hu , Kian Lium Phang , Alistair Escott , Professor John Windsor , PR:CONTRIBUTORS Anthony Phillips , Darren Creek , Professor Natasha Harvey , Professor PR:CONTRIBUTORS Christopher Porter #STUDY ST:STUDY_TITLE Changes in mesenteric lymph lipid profile of mice upon high-fat diet with and ST:STUDY_TITLE without Celecoxib ST:STUDY_TYPE Untargeted lipidomics analysis ST:STUDY_SUMMARY Untargeted lipid profiling of mesenteric mice lymph from mice fed with CHOW, HFD ST:STUDY_SUMMARY and HFD supplemented with COx-2 inhibitor drug Celecoxib. It is proposed that ST:STUDY_SUMMARY Celecoxib can protect from deleterious morphological changes in lymphatic system ST:STUDY_SUMMARY caused by obesity due to HFD. ST:INSTITUTE Monash Institute of Pharmaceutical Sciences ST:DEPARTMENT Drug Delivery, Disposition and Dynamics ST:LABORATORY Trevaskis Lab, Creek Lab ST:LAST_NAME Anderson ST:FIRST_NAME Dovile ST:ADDRESS 6 Anderson ST:EMAIL dovile.anderson@gmail.com ST:PHONE 8671141 ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 20 ST:NUM_MALES 20 ST:PUBLICATIONS Manuscript NATMETAB-A20022406A Mesenteric lymphatic dysfunction promotes insulin ST:PUBLICATIONS resistance and represents a potential novel treatment target in obesity #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN C57BL6/J SU:AGE_OR_AGE_RANGE 6-7 weeks SU:GENDER Male SU:ANIMAL_HOUSING temperature-controlled room under specific-pathogen free (SPF) or standard SU:ANIMAL_HOUSING animal housing conditions with free access to food and water SU:ANIMAL_FEED semi-purified normal chow diet (control fat diet (CFD), 7% w/w fat and 16% total SU:ANIMAL_FEED energy from fat; AIN93G, Specialty Feeds Pty Ltd, Australia) or high fat diet SU:ANIMAL_FEED (HFD, 36% w/w fat and 59% total energy from fat; SF03-002, Specialty Feeds Pty SU:ANIMAL_FEED Ltd, Australia) SU:ANIMAL_WATER ad libitum #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 - cele_HFD_1 Treatment:cele_HFD RAW_FILE_NAME=cele_HFD_1 SUBJECT_SAMPLE_FACTORS - cele_HFD_2 Treatment:cele_HFD RAW_FILE_NAME=cele_HFD_2 SUBJECT_SAMPLE_FACTORS - cele_HFD_3 Treatment:cele_HFD RAW_FILE_NAME=cele_HFD_3 SUBJECT_SAMPLE_FACTORS - cele_HFD_4 Treatment:cele_HFD RAW_FILE_NAME=cele_HFD_4 SUBJECT_SAMPLE_FACTORS - cele_HFD_5 Treatment:cele_HFD RAW_FILE_NAME=cele_HFD_5 SUBJECT_SAMPLE_FACTORS - Cele_pro_HFD_2 Treatment:Cele_pro RAW_FILE_NAME=Cele_pro_HFD_2 SUBJECT_SAMPLE_FACTORS - Cele_pro_HFD_3 Treatment:Cele_pro RAW_FILE_NAME=Cele_pro_HFD_3 SUBJECT_SAMPLE_FACTORS - Cele_pro_HFD_4 Treatment:Cele_pro RAW_FILE_NAME=Cele_pro_HFD_4 SUBJECT_SAMPLE_FACTORS - CFD_1 Treatment:CFD RAW_FILE_NAME=CFD_1 SUBJECT_SAMPLE_FACTORS - CFD_2 Treatment:CFD RAW_FILE_NAME=CFD_2 SUBJECT_SAMPLE_FACTORS - CFD_3 Treatment:CFD RAW_FILE_NAME=CFD_3 SUBJECT_SAMPLE_FACTORS - CFD_4 Treatment:CFD RAW_FILE_NAME=CFD_4 SUBJECT_SAMPLE_FACTORS - HFD_1 Treatment:HFD RAW_FILE_NAME=HFD_1 SUBJECT_SAMPLE_FACTORS - HFD_2 Treatment:HFD RAW_FILE_NAME=HFD_2 SUBJECT_SAMPLE_FACTORS - HFD_3 Treatment:HFD RAW_FILE_NAME=HFD_3 SUBJECT_SAMPLE_FACTORS - HFD_4 Treatment:HFD RAW_FILE_NAME=HFD_4 SUBJECT_SAMPLE_FACTORS - HFD_5 Treatment:HFD RAW_FILE_NAME=HFD_5 SUBJECT_SAMPLE_FACTORS - HFD_6 Treatment:HFD RAW_FILE_NAME=HFD_6 SUBJECT_SAMPLE_FACTORS - HFD_7 Treatment:HFD RAW_FILE_NAME=HFD_7 #COLLECTION CO:COLLECTION_SUMMARY The efferent mesenteric lymphatic duct was cannulated in isoflurane CO:COLLECTION_SUMMARY anaesthetised non-fasted mice or rats and lymph fluid was collected for up to 4 CO:COLLECTION_SUMMARY h. For the lymphatic drug transport study, lymph was collected in mice that were CO:COLLECTION_SUMMARY fasted for 3-4 h. The mesenteric lymph duct cannulation was performed as CO:COLLECTION_SUMMARY described previously in rats4 and mice5 and mesenteric lymph fluid was collected CO:COLLECTION_SUMMARY continuously for up to 6 h. CO:SAMPLE_TYPE Mesenteric lymph CO:STORAGE_CONDITIONS -80? #TREATMENT TR:TREATMENT_SUMMARY Celecoxib was incorporated into HFD feed at a dose equivalent to ~29 mg/kg/day TR:TREATMENT_SUMMARY (based on average food intake). Mice were fed for 15 weeks CFD diet (one group) TR:TREATMENT_SUMMARY and HFD diet (three groups). After 15 weeks two of the HFD groups were switched TR:TREATMENT_SUMMARY on HFD diet supplemented with Celecoxib and Celecoxib prodrug while other two TR:TREATMENT_SUMMARY groups continued unchanged CFD and HFD diets. Analysis at 22-34 weeks. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY For lipidomics analysis, lipid was extracted from mesenteric lymph by SP:SAMPLEPREP_SUMMARY chloroform:methanol (1:3). Samples were vortexed for 1 h at 4°C and then SP:SAMPLEPREP_SUMMARY centrifuged at 16,000 g for 10 min. Supernatant was carefully transferred to SP:SAMPLEPREP_SUMMARY another tube and stored at -80°C until analysis. Before LC-MS analysis, the SP:SAMPLEPREP_SUMMARY extract was dried with nitrogen and reconstituted in 20 µl water and 180 µl SP:SAMPLEPREP_SUMMARY butanol-methanol (1:1 v/v). The reconstituted extract was vortexed (Vortex SP:SAMPLEPREP_SUMMARY mixer, Ratek) for 200 sec with 20 cycles of 5 sec spin and 20 sec vortex. The SP:SAMPLEPREP_SUMMARY extract was sonicated in a water bath for 1 hour which was maintained at <20°C SP:SAMPLEPREP_SUMMARY by sonicating the samples on ice. The samples were then centrifuged for 10 min SP:SAMPLEPREP_SUMMARY at 16,000 g and the supernatant was transferred to LC-MS vials and stored at SP:SAMPLEPREP_SUMMARY 4°C prior to analysis. SP:PROCESSING_STORAGE_CONDITIONS 4? SP:EXTRACT_STORAGE -80? #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Lipidomics analysis was performed using reversed phase liquid chromatography and CH:CHROMATOGRAPHY_SUMMARY high-resolution mass spectrometry. Samples (10 µl) were injected onto a Dionex CH:CHROMATOGRAPHY_SUMMARY Ultimate 3000 UHPLC system (Thermo Scientific, Australia) fitted with an CH:CHROMATOGRAPHY_SUMMARY analytical C8 column (100 x 2.1 mm; 2.7 µm, Sigma Aldrich, Australia). CH:CHROMATOGRAPHY_SUMMARY Chromatography was performed using solvent A (2 mM formic acid, 8 mM ammonium CH:CHROMATOGRAPHY_SUMMARY formate, 40% v/v isopropanol) and solvent B (2 mM formic acid, 8 mM ammonium CH:CHROMATOGRAPHY_SUMMARY formate, 98% v/v isopropanol) as mobile phases with a 30 min gradient starting CH:CHROMATOGRAPHY_SUMMARY at 0% B and increasing to 35% B from 0 to 8 min, then to 50% B from 8-16 min, CH:CHROMATOGRAPHY_SUMMARY then to 80% B from 16-19 min, then finally to 100% B by 23 min. 100% B was CH:CHROMATOGRAPHY_SUMMARY maintained for a further 3 min before equilibrating to 0% by 28 min and washing CH:CHROMATOGRAPHY_SUMMARY for a further 2 min. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 RS CH:COLUMN_NAME Sigma Aldrich, Supleco, C8, 100 x 2.1 mm; 2.7 µm CH:FLOW_GRADIENT 0 min - 0%B, 8 min - 35%B, 16 min - 50%B, 19 min - 80%B, 23 min 100%B, 26 min - CH:FLOW_GRADIENT 100%B, 28 min - 0%B CH:FLOW_RATE 0.2 ml/min CH:COLUMN_TEMPERATURE 40C CH:SOLVENT_A 2 mM formic acid, 8 mM ammonium formate, 40% v/v isopropanol CH:SOLVENT_B 2 mM formic acid, 8 mM ammonium formate, 98% v/v isopropanol CH:INJECTION_TEMPERATURE 4 CH:ANALYTICAL_TIME 30 min CH:OVEN_TEMPERATURE 40C CH:SAMPLE_LOOP_SIZE 25 uL CH:SAMPLE_SYRINGE_SIZE 25 uL #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Creek Lab AN:DETECTOR_TYPE orbitrap AN:DATA_FORMAT .RAW #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Pos and neg data were acquired during the same chromatographic run using MS:MS_COMMENTS polarity switching. Full scan acquisition mode, resolution 140k, AGC target 3e6, MS:MS_COMMENTS max IT 200 ms, mass range 140-2000 m/z, number of scans 1 MS:MASS_ACCURACY 3 ppm MS:AUTOMATIC_GAIN_CONTROL 3e6 MS:DESOLVATION_GAS_FLOW 34 MS:INTERFACE_VOLTAGE 3.5 kV #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS height MS_METABOLITE_DATA_START Samples cele_HFD_1 cele_HFD_2 cele_HFD_3 cele_HFD_4 cele_HFD_5 Cele_pro_HFD_2 Cele_pro_HFD_3 Cele_pro_HFD_4 CFD_1 CFD_2 CFD_3 CFD_4 HFD_1 HFD_2 HFD_3 HFD_4 HFD_5 HFD_6 HFD_7 Factors Treatment:cele_HFD Treatment:cele_HFD Treatment:cele_HFD Treatment:cele_HFD Treatment:cele_HFD Treatment:Cele_pro Treatment:Cele_pro Treatment:Cele_pro Treatment:CFD Treatment:CFD Treatment:CFD Treatment:CFD Treatment:HFD Treatment:HFD Treatment:HFD Treatment:HFD Treatment:HFD Treatment:HFD Treatment:HFD 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-cytidine-5'- diphosphate 14558.1084 144623.7344 380793.9688 198044.9063 182415.7031 84361.67969 117167.5547 129606.5781 0 0 0 0 1099335.5 341573.6563 59986.64063 339194.0938 304171.9063 95348.61719 113779.2656 ginsenoside Rh2 3224334.75 606378.75 766090.4375 650923.375 637260.375 750355.5625 509901.5 561577.4375 1297747.25 1945755.75 4035813 1607154.875 1003718.188 727240.8125 438767.1875 1302057.875 895068.1875 343088.7813 401980.7188 isopentenyladenine-7-N-glucoside 54083.91797 49526.41797 55893.23438 41410.17969 64610.82813 385730.5938 411160.5313 456315.125 127250.3828 125039.9219 152965.5625 419518.8125 41064.47656 63534.61719 62913.94141 42325.09375 62873.5 20443.51367 51758.47266 Pristanoylglycine 65091.87891 121896.3125 113156.2031 220203.4688 167591.3281 24865.61523 38776.35156 18597.73047 12535.83496 39938.42188 25504.89063 8085.676758 133909 171735.3438 92723.78125 244107.3125 97182.875 505585.125 43228.19531 (9S_10S)-10-Hydroxy-9-(phosphonooxy)octadecanoate 287072.2188 300092.9063 469933.0313 625999.5625 473228.75 310183.5 296229.25 200384.9063 474666.5625 427355.125 557615.6875 236931.6563 314002.8438 476079 324991.5625 577985.6875 295270.7813 362514.875 434885.875 Tefluthrin 11509.31641 80410.9375 114530.7266 198380.1094 185942.9219 123045.2734 86690.95313 153541.1406 0 0 0 0 0 0 0 0 0 0 0 16-feruloyloxypalmitate 250274.625 246049.7188 721352.6875 834531.6875 567180.9375 299031.0938 168628.9063 153083.7188 177608.0469 350631.2813 584043.6875 159475.3906 466190.5 374595.25 300987.4688 813071.75 625455.1875 222151 506482.3438 L-2-Hydroxyphytanate 188885.6563 191790.8594 214805.1094 244425.3594 137822.9844 140646.75 171168.5469 120967.0234 147484.9219 114579.2188 146906.2188 246025.7344 322243.6875 274461.0313 144782.9844 349099.5 164724.375 201740.3906 205425.3125 Imperialine 71436.10938 51080.72656 192545.7969 175453.0938 65059.07813 44261.34375 85615.10938 36333.84766 123531.2109 42946.8125 136668.1094 0 213067.0156 88010.42188 66521.25 128954.7734 96276.39844 73740.83594 34470.17578 bafilomycin A1 148250.6094 29394.09375 52916.17188 58436.09766 44470.81641 20467.70898 27207.6582 14995.69238 52683.52734 133299.7344 168516.6406 115062.6172 61254.15234 33481.06641 17214.49219 77762.1875 72261.85156 28479.50391 12218.81543 Sphingosine-1-Phosphate (d17:1) 295439.0313 344932.5 360994.9063 424674.3438 417493.4063 228419.8438 257099.2188 267605.4688 178641.5625 242019.7344 329191.9375 218894.1719 438380.875 400635.2188 344928.9063 461852.375 377880.2188 266261.0938 314069.75 bisorganyltrisulfane 9220.592773 11045.16504 45553.58984 12060.09766 24721.02539 54286.83203 57207.19922 13738.96777 33115.07422 10942.05859 12462.10645 10947.80469 10157.40234 8270.770508 13233.04004 12999.7793 28680.39063 44760.82422 8683.383789 CMP-2-keto-3-deoxy-D-glycero-D-galacto-nononate 0 3053.500977 23478.27734 0 13848.66797 29196.09375 28920.95117 8069.991699 17946.89063 0 0 4421.536133 0 0 7748.952148 10847.0459 16883.89453 23421.37109 0 (25S)-5ß-spirostan-3ß-ol 3-O-ß-D- glucoside 30199.0918 46706.27344 46028.63281 82318.84375 56914.76172 23722.48242 20217.70508 23315.14063 8716.552734 14510.56543 15006.01855 18001.87891 42316.53906 59758.26563 41646.73047 110344.8516 88874.33594 87778.39844 28335.73828 CPA(18:0/0:0) 27182.8418 13133.00488 30781.82227 27342.13281 95555.07813 29773.83594 8180.480957 10109.50293 17775.91211 25388.84375 19816.68359 8975.907227 115908.0391 34605.8125 10778.85254 33027.48828 50857.89063 237203.125 50505.67969 Catharanthine 138302.7344 131980.25 104206.375 106893.2422 118587.3047 144620.0625 139560.875 174483.8281 142174.125 208537.1094 166008.9063 277129.9063 119068.1484 147059.8906 112628.7188 132640.7031 143117.2031 104248.7031 141369.1875 LPA(P-16:0e/0:0) 0 72972.16406 80149.96875 101651.6953 0 504531.9375 376319.6875 382045.0938 251954.4531 0 391273.75 143788.25 150210.1406 183466.375 84035.42969 143903.6719 29286.85742 0 0 PA(18:2(9Z_12Z)/0:0) 623004.4375 695611.1875 1218804 1112483.75 1058943.5 255496.125 411533.7188 265088.0313 1241138.625 628309.25 808837.5 231054.4219 1254575.5 977842.6875 1235836.25 1331920.125 1187244.875 1519364.125 700602.5625 Icosadienoic acid 678566.25 221480.9219 548555 671779.5625 594075.875 259441.9375 216663.375 186151.7344 880125.5625 798813.5625 1464849.125 523873.8125 543083.625 578946.5625 310982.1563 822915.3125 476710.0313 404378.625 388237.2188 Tetracosapentaenoic acid (24:5n-6) 93837.75781 64122.30469 158494.75 145762.6719 151768.2656 69261.70313 48935.44141 50293.80469 61751.17188 49361.62109 112083.4609 66287.375 189316.2188 183029.1563 90024.04688 266292.4375 180467.1094 148907.7813 62923.03906 FA hydroxy(18:2) 325551.3125 549207.3125 703669 633489.625 411997.7813 482049.6875 456936.2188 352027.3125 3810131.5 420958.25 338913.5 318200.1875 974688.0625 598001.875 366084.0625 796582.3125 741602.125 740750.0625 302473.8438 4Z_7Z_10Z_13Z_16Z_19Z_22Z_25Z-octacosaoctaenoic acid 32485.86914 29675.76367 38087.76172 47430.42578 43326.98047 11874.11719 9461.299805 14337.00781 17942.67773 24836.6543 34975.90234 13887.73145 32899.58203 35744.5 27582.25977 33440.3125 39332.82422 21388.77344 31070.17383 FA dimethyl(16:0) 69600000 48100000 97900000 125000000 90800000 24600000 28300000 18100000 21900000 21700000 27500000 18000000 150000000 108000000 42900000 155000000 81600000 52700000 37700000 FA methyl(18:0) 771814.6875 85617.23438 291189.9063 497956.875 235649.1406 43371.25391 44555.86328 28657.57813 376420.875 447958.7188 806129.375 132799.9844 410666.5 281860.4063 118873.2344 461796.8125 225141.3906 172403.625 112219.7578 FA oxo(12:1) 72348.86719 44147.96094 38696.14063 33360.99609 36343.41406 24876.40234 25630.47852 28182.40039 345465.5 85422.60938 191595.125 86592.01563 34226.0625 41353.97266 41766.08203 31950.95313 41946.69922 34050.46875 34367.13281 FA hydroxy(24:0) 99221.99219 60058.01563 168451.6875 221792.1094 116012.7578 29317.48242 32739.20703 23508.92383 20227.08203 12620.5127 32559.51758 13321.48242 306865.7188 207544.2188 45489.59375 220756.5 126791.8203 87440.35938 39712.04297 [FA methyl_hydroxy_oxo(18:0)]octadecenoate 81738.58594 49139.78516 46683.25781 86436.29688 46539.42188 46378.07031 55761.84766 34119.79688 422732.3438 123895.3359 144544.375 174200.4531 84965.46875 66489.42969 53503.62109 122212.625 67279.375 94002.85156 49727.05078 [FA hydroxy(18:1)] 12_13-dihydroxy-9Z-octadecenoic acid 20558.49805 152034.7188 174294.8594 178916.0781 304098.8125 264333.0313 288247.25 190884.1875 24519.92578 21749.49414 26603.61133 32367.99414 282341.0625 303309.0313 226731.4219 301259.1875 353673.4688 250820.7813 174509 FA oxo(14:2) cyclopentanebutanoic acid 145452.2031 49733.34766 65876.85156 61542.18359 55509.51953 82661.0625 82537.52344 76423.375 123103.4219 216367.9688 274719.1875 177901.875 112193.4766 50487.10156 41445.05078 62944.0625 86445.32813 71851.01563 36242.03516 FA dimethyl(20:3) 100811.3281 94863.82813 153007.375 210852.2188 251713.375 113409.9297 87994.40625 87644.49219 70321.78125 38803.44922 94039.61719 47815.50391 226673.2344 252727.4375 159347.125 363320.2813 269331.3438 253047.7813 212444.4531 FA methyl(14:0) 216853.9531 119627.3828 266596.9688 300152.5 197640.2188 149379.8906 122022.1875 98509.17969 327078.0625 204274.2656 434352.3125 181306.2656 231322.1875 218590.2656 125368.2891 295254.375 176876.2344 285726.1875 292299.1563 FA oxo(9:0) oxo-nonanoic acid 318677.2188 254983.5313 293518.2813 304661.6875 90300.20313 125189.5313 104987.1406 131325.9688 477265.4375 169141.9688 321091.3125 151837.2656 248661.2188 235740.4531 257370.9219 293325.75 201823.0625 209659.5156 72597.82031 [FA oxo(16:2)] cyclopentanehexanoic acid 83216.19531 39764.18359 41156.375 51533.93359 25918.82813 39182.13672 40310.25 27462.18164 292404.9688 104714.0938 167974.7813 180006.0938 62041.21875 51691.625 35052.19531 79575.71094 55089.51172 61880.51563 35716.92188 9-chloro-10-hydroxy-octadecanoic acid 77503.72656 68763.15625 70307.03906 62227.71484 59692.21875 98339.03125 80923.9375 79092.29688 201492.8125 104873.5313 94092.60938 127936.3203 82738.57031 67758.48438 63414.23047 76402.19531 60881.98828 200350.9375 70911.35156 FA hydroxy(16:0) 98007.72656 105543.375 103168.5313 99906.8125 60482.86719 69124.73438 84922.98438 52803.94922 112464.75 31487.97461 53468.49609 80821.46094 167931.9375 191213.25 87523.97656 257855.0469 127055.7031 190521.6406 83680.46094 (Z)-7-Octadecenyl 3-methylbutanoate 103083.6719 51436.64453 79611.15625 120696.9766 71009.04688 39745.77734 28240.67383 28527.81445 157292.0938 142987.5938 168911.1875 59688.53125 81495.8125 46142.39453 43840.66406 77649.14844 56973.25 52233.55078 53112.96875 FA oxo(16:0) 203074.0156 161928.3281 193215.5781 210864.4844 175969.5469 242384.7031 236315.7188 206061.5469 117837.6641 150888.4375 208455.5156 172601.0938 271624.6875 228937.4375 121574.2109 217814.3125 244173.5781 324064.4063 134774.8281 [FA dimethyl(13:0)] 2_5-dimethyl-2E-tridecenoic acid 79607.0625 41775.4375 95800.125 70813.04688 51329.27344 69460.38281 58646.87109 42497.59766 175393.5938 179514.6094 190136.1406 170258.3125 99860.75 130582.6484 49576.78516 53980.95703 76389.88281 46221.63672 224420.6094 [FA hydroxy(14:0)] 3_11-dihydroxy-tetradecanoic acid 57645.51172 78577.59375 75266.57031 93904.51563 67242.6875 44480.19922 52153.23828 37849.25391 81146.85156 23289.22852 37384.41406 43225.90625 89022.94531 92390.05469 60900.39453 122688.8828 87295.5625 133919.1406 54985.77344 [PA(16:0/0:0)] 1-hexadecanoyl-2-sn-glycero-3-phosphate 114266.0313 67229.73438 175365.9688 181190.9688 213671.625 21678.75 34302.83594 24055.37305 53740.49219 55516.5 62937.76563 16524.71484 216895.4688 205636.8594 104368.9844 262154.875 140295.3281 1245171.5 71835.25781 1_2-dihexadecanoyl-sn-glycero-3-cytidine-5'-diphosphate 9770.533203 57424.79688 194992.7656 123469.7344 82502.99219 35120.35938 44739.03125 45727.04688 0 0 0 0 694402.625 203236.0313 29115.91406 219662.1094 150952.5313 43255.1875 55446.36719 PI(20:3(8Z_11Z_14Z)/0:0) 941890.25 278643.9688 1579910.5 1218448.625 1733340.75 222341.9063 279668.5938 217823.9063 130217.375 158337.0625 791664.8125 181732.5625 1165508.125 1578707.5 437579.4375 2554712.75 1078422.25 496180.2188 406172.7188 PA(18:3(6Z_9Z_12Z)/0:0) 68736.61719 26918.93555 86283.90625 44987.42969 67632.39063 76780.77344 98902.94531 102949.4922 28867.11133 30853.46484 117930.6719 110693.5156 56826.73047 56591.05078 30452.19531 63064.0625 49025.17969 46918.1875 68283.47656 [PG (18:0)] 1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) 379535.25 86098.07813 676258.5625 459853.3438 325368.5 94633.65625 107157.3828 101121.2578 23830.56641 38759 188018.6875 43441.20703 1129984.375 385051.625 63829.44531 531588.3125 317557.25 796911.75 105838.4531 [PA(20:4(5Z_8Z_11Z_14Z)/0:0)] 1-(5Z_8Z_11Z_14Z-eicosatetraenoyl)-sn-glycero-3-phosphate 204003.8281 398550.875 536388.625 780122.9375 686230 112887.7734 185096.0938 99604.33594 283690.5313 154064.9375 245625.6563 71302.85156 533693.9375 686045.1875 891712.5 855062.3125 642047.6875 1077696.375 474673.8438 PC(21:0(CHO)) 840811.5625 218290.8438 991948.1875 820822.3125 1136092.75 252203.0156 307863.8125 225875.1875 195655.25 253886.5313 886610.6875 393162.3125 800946 1026446.688 352790.2813 1973236.5 881457.875 505588.125 362120.9063 [PG (20:4)] 1-(5Z_8Z_11Z_14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) 120982.1172 32061.54883 84394.60156 80867.89844 62522.69141 28642.21094 24772.25781 21771.74609 55112.72656 75783.16406 111049.7422 67361.75781 83959.01563 83466.21875 29456.23047 118103.5313 61608.53125 71840.71875 37996.14063 PS(18:2(9Z_12Z)/0:0) 105169.1328 36877.28516 98001.9375 79740.28125 68610.42188 38768.33203 43219.92578 33331.97656 23669.46289 42976.44141 85975.29688 48657.74609 109449.2266 80722.41406 26795.77734 118632.8672 68171.99219 55367.05859 27916.03516 PS(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/0:0) 58646.69922 39899.40234 66257.53906 123282.8203 126263.2109 51475.53906 41362.12891 17789.2832 41257.92578 22028.05273 76838.58594 35989.08984 109556.8047 106213.1094 52633.98047 151148.3125 63218.03516 101435.6484 32303.13086 [PS(18:1)] 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine 50307.17969 34568.33203 88168.5625 89645.55469 85064.60156 39397.96094 29939.41016 24824.53906 31021.56445 13314.33789 47404.96094 30321.16016 158867.1875 88352.21875 22737.30469 97109.5625 68832.89063 117217.8359 33725.93359 Cyanidin 3-(6-acetylgalactoside) 660413.125 463693.4375 579484.8125 507033.25 653063.8125 670080.5625 609233.25 615538.0625 480492.0313 791307.5 493563.6563 732714.875 355106.7813 421970.4375 525210.0625 409426.125 944508.5 559300.9375 777182.9375 Cyanidin 3-O-(2''-O-galloyl-6''-O-alpha-rhamnopyranosyl-beta-galactopyranoside 3709.919434 7889.082031 40723.05078 9582.217773 14732.81836 33531.32422 37398.26172 6453.337891 15327.13867 7466.251465 7460.644043 7783.612305 7710.124023 7537.555176 6926.317383 12663.78711 24412.75195 27474.04492 8372.947266 Delphinidin 3_5-diglucoside-6''-O-4_ 6'''-O-1-cyclic-malyl diester 0 0 0 0 0 7495.669922 7676.129883 0 0 0 0 0 0 0 0 0 0 0 0 [PR] Ketomyxol/ 2'-Hydroxyflexixanthin 609737.5625 60480.26172 54867.03906 87365.72656 54193.69531 0 0 0 133719.7813 323594.5 647047.3125 303909 96552.60938 74738.1875 0 75031.60938 106870.5469 0 0 [PR] 3beta-(3-methyl-butanoyloxy)-villanovane-13alpha_17-diol 279863.875 323793.125 364369.0938 325213.5 248880.8125 362131.5 414550 360496.4688 384876.6875 314552 295581.5313 383872.6563 337320.1875 325857.2813 334704 364037.25 265187.9688 302661.8438 329283.5 [PR] 1'-Hydroxy-4-keto-gamma-carotene glucoside/ 1'-OH-4-Keto-gamma-carotene glucoside/ (Carotenoid K-G) 1175983.25 402699.3438 1060791.5 1629415.75 725326.375 313558.875 338349.875 307566.9063 113854.1016 178002.1094 440029.5313 245850.5313 3452161.5 1384785.5 134529.4219 2046965.25 1003002.25 234543.9844 173694.0469 [SP amino_trihydroxy_hydroxy_methyl_oxo(20:0)] 2S-amino-3R_4R_5S-trihydroxy-2-(hydroxymethyl)-14-oxo-eicos-6E-enoic acid 181765.8281 135718.9531 370629.625 187971.7969 147299.6406 147784.5625 179001.3906 154881.0313 576010.0625 919844.625 950191.9375 765439.9375 257619.0156 156747.7969 227440.6563 194909.25 342553.4688 196744.2188 270515.0313 6beta-acetoxy-24-methylcholestan-3beta_5alpha_22R_24-tetrol 25390.47852 7056.016602 14175.08594 21425.55078 334307.4688 15898.49902 3315.275146 2737.626221 10132.37305 19271.96289 27270.38477 5909.79541 245762.8438 21108.75391 22008.02344 34824.85156 123233.4766 16069.46875 132117.7813 [ST methy] 24-methylene-cholest-5-en-3beta-ol-3-sulfate 866616.4375 76842.20313 123915.3906 199236.1563 130442.6094 73078.08594 100332.9375 48170.31641 172007.1406 352256.6563 1172353.25 297383.5938 324533.6563 155499.0156 67487.50781 315781.9063 205303.1719 70594.53125 55886.33203 [ST hydroxy(2:0)] (5Z_7E)-(1R_2R_3R)-2-(5-hydroxypentoxy)-9_10-seco-5_7_10(19)-cholestatriene-1_3-diol 368508.625 30209.05469 76826.99219 48408.24219 71221.17188 28656.59766 29361.83789 23491.50586 81145.55469 117434.6328 230411.5781 144386.5781 81429.42969 68607.07813 37091.79297 116412.6875 65619.45313 43144.40234 26233.0332 11beta_21-Dihydroxy-5beta-pregnane-3_20-dione 109495.3516 69308.92188 643518.75 179592.3438 150989.2969 61861.47656 58647.37891 51504.33984 69965.46094 168227.9531 150134.1406 70383.46875 100852.5703 122250.2344 80374.75 181373.4531 94215.91406 134358.5 110601.6797 [ST hydroxy(4:0)] 1beta_3alpha_7alpha_12alpha-Tetrahydroxy-5beta-cholan-24-oic Acid 396422.2813 245658.75 773089.0625 846561.25 592700.75 359520.5938 166872.0781 182600.3438 381611.3125 796167.5625 1065879 378584.6875 625209.5625 355278.5938 431659.6563 776632.875 674755.5 242707.9844 578951.8125 (25S)-11alpha_20_26-trihydroxyecdysone 82598.02344 15610.66211 104892.8359 98366.50781 120737.4453 66912.38281 32859.96094 27627.7832 18157.50195 19577.96289 37597.48047 16680.16406 85282.74219 82328.74219 19715.10547 154794.5 89445.30469 40646.98047 237206.6719 [ST (2:0/2:0/2:0)] (5Z_7E)-(3S)-26_26_26-trifluoro-27-nor-9_10-seco-5_7_10(19)-cholestatriene-3_25-diol 96746.52344 138349.6563 73274.67188 78252.55469 84151.08594 543841.75 377194.75 498360.9375 175195.6875 177354.1563 131112.1094 487708.1875 81419.42188 85602.83594 133310.7656 75468.71094 95246.8125 178668.2813 190485.2344 [ST (3:0)] 26-O-[beta-D-glucopyranosyl]-25R-furostan-3beta_22alpha_26-triol 140914.3281 64427.49219 164109.6563 130753.8047 111425.2656 332338.5938 261879 242063.3438 80033.09375 134662.5469 124552.7813 279760.4375 156644.6719 158596.4219 81935.90625 121747.6875 108118.3047 14361.29883 39034.14844 3-O-(Glcb1-2Glcb1-4Galb)-(25R)-12-oxo-5alpha-spirostan-3beta-ol 100490.4844 39319.42969 47429.89453 56035.62891 40505.68359 12102.64453 14766.38379 8714.537109 13444.18848 24417.91211 49204.83984 18080.92578 64569.81641 48999.33984 17786.42578 46836.95313 42950.40234 14552.64941 16536.89648 3-O-(Galb)-(25R)-12-oxo-5alpha-spirostan-3beta-ol 26658.66602 68498.3125 107831.4063 142038.8125 106580.25 53351.89453 60191.24219 33745.74609 8418.280273 11359.41699 22550.99414 13048.41016 99820.14063 73676.63281 39633.94141 172510.0625 98771.75781 62160.65234 32298.16602 N-(2-hydroxy-octadecanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine 107164.3281 153842.9063 121516.4453 131641 143387.0469 134394.1094 177517.0625 141495.2656 62346.49219 100164.2813 131704 153906.9375 87113.39844 106952.8203 169595.9844 83488.91406 121087.3672 106340.2578 171156.9844 N-(15Z-tetracosenoyl)-hexadecasphing-4-enine-1-phosphoethanolamine 103694.7266 73491.63281 97235.71875 113963.9609 95240.30469 43815.96094 38276.70703 36159.64063 21619.49219 16384.95898 52382.37891 43671.73047 136248.7188 121885.1016 72942.46875 88074.91406 82536.16406 32237.29883 62570.42578 13-Hydroxy-docosanoic acid 118171.6016 54411.85547 200476.125 200082.4219 126654.7813 21237.5332 13229.68359 19031.71875 20664.12305 21737.23438 29522.02734 14327.6875 321441.1875 208040.4531 31774.99219 297450.9063 128170.7109 58298.08594 42435.70703 2-Oxo-octadecanoic acid 424667.8438 279726.2813 342329.5313 503785.3125 333432.4063 475054.3125 454582.9688 419089.9063 650180.1875 376746.75 376487.7813 566257.0625 375295 366339.625 251883.1563 389467.875 289626.5625 407432.625 376746.125 2-Oxophytanic acid 75974.40625 70753.10156 131473.9063 126660.4141 86164.32031 87939.55469 74099.76563 53741.44141 65289.60156 49429.42969 72294.375 46621.85547 185387.8594 124580.7422 75684 144635.25 143784.1875 96028.59375 68002.14063 Abietic acid 1572396.625 886188.3125 1825754.75 2152481.75 1815449.875 878776.9375 685290.125 452947.7813 1444013 2321262.75 2378007.75 990284.8125 1147443.125 1638095.375 1015957.563 2555659 1409151.875 1466619.875 1404749.625 Arachidic acid 3708789.75 2227540.5 3541579.25 5599105.5 3339763.5 849143.5625 909731.375 513241.625 1154165 917278.6875 1367855.625 655767.5625 7380816.5 4848977 1983405 5766356 3787025.25 1990854.5 1292278.25 Astaxanthin 180975.0313 0 11685.58105 17528.30078 0 0 3067.952148 4395.664551 43830.22656 71247.21875 140644.7344 59912.26563 7975.666016 0 0 14676.29395 0 7257.413574 0 Bilirubin 92018.82031 45151.00781 69918.98438 60062.28516 37874.42578 31459.29297 40421.35547 41772.91797 0 0 0 69709.07031 85234.79688 67092.78906 64869.14453 100532.7969 81620.70313 83500.71094 33290.95313 Cholesterol sulfate 82500000 28700000 58900000 99200000 52800000 22300000 27100000 17300000 13000000 24400000 59900000 18600000 153000000 72100000 19400000 105000000 65500000 26200000 17600000 Decoside 0 0 0 12443.82813 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 DG 40:10 55588.88281 37652.32813 47587.67578 24394.8418 22546.07227 0 11201.14258 0 248106.6719 207598.2813 404291.6563 41160.03906 81806.94531 39944.44531 20642.66602 50816.88672 68718.125 25187.83203 23448.81641 DG 42:10 143690.8906 58507.16406 174292.6406 86623.625 77743.1875 0 3750.748535 0 20168.49609 29749.3418 71670.84375 9793.422852 297405.7188 188832.0781 23710.15234 283193.75 177487.7344 39488.88281 41454.66406 DG 42:11 44396.68359 15644.01465 29822.875 15739.20117 10463.85938 0 0 0 410525.875 286177 661459.125 12442.3877 65180.77734 21899.05078 3520.776855 37815.32813 29513.63281 8743.832031 9694.907227 Docosapentaenoic acid 1315219.5 560936.5 1433110.875 1425181.875 1075659.625 1299775.5 910871.5 705202.4375 1555338.625 2345089.75 2613658.25 1133271.625 1548409.375 1844963.25 1283983 2752257.5 1756960.25 1763092.875 1143291.5 Docosenoic acid 509316.5 428057.8125 769987.8125 1028424.313 492038.5313 287109.75 249686.7656 201392.6406 735089.4375 545001.0625 825594.25 321841.5625 696240.6875 518401.125 417149.125 777314.6875 599392 586826.1875 457559.9688 Eschscholtzxanthin 139755.2969 17431.39648 36340.10156 33133.30078 33743.17188 9254.735352 9949.917969 3375.015869 26462.47266 47695.52734 132503.3594 29972.09766 34796.88281 44408.21875 22132.72461 44850.99609 37373.47266 24666.06055 15064.79492 Heteratisine 193818.8281 219291.75 403115.125 593272.5625 467525.625 249227.75 208146.6719 168258.3438 69862.67969 215550.8125 122124.7266 112533.2656 224097.4531 431890.8438 323102.4063 582429 398698.875 455698.25 423443.0938 Hexacosanedioic acid 133057.0625 86088.38281 173478.3125 122098.0859 139980.9219 182970.2969 143097.7813 190788.75 58040.80078 41684.92969 193628.8594 78471.57813 283940.9375 227176.8438 123003.7734 215471.75 156808.9844 79628.91406 96399.27344 Hexadecadienoic acid 309521.5 166904.5313 296311.5625 252799.7813 221661.1719 274837.7813 214346.7188 243489.2656 486872.5938 533084.375 755932.5 317758.7188 237914.4688 251771.8125 156762.5156 121252.1719 313342.9688 158068.7344 195641.6094 Homophytanic acid 241839.4375 76721.04688 172822.25 340355.1563 175236.8281 32919.35547 33486.21875 22159.70508 211870.9688 174556.3125 270241.9688 74740.72656 297312.5313 83281.57813 112990.8281 340755.6563 178502.7031 119765.4453 86771.49219 Juniperic acid 254269.3594 362141.4063 594183.0625 433135.25 417335.6875 330388.9063 336958.125 310512.125 565951.9375 287849.3125 415380.625 512690.5625 608104.125 489518.9063 250957.2188 610434.125 448990.9688 491091.75 269324.7188 Lauric acid 1444125.375 3343084.75 3823875.75 4627406.5 2912381.5 2964600.5 2480624 1410451.875 172021.6406 103369.875 147413.6875 133296.9531 4763024 3677530.75 2748235.25 4793238.5 3486123.25 4219338 2291636.25 Linoleic acid 96600000 39700000 67300000 77100000 51700000 41900000 34100000 28900000 254000000 140000000 244000000 123000000 74000000 56800000 38800000 72900000 56100000 48200000 35900000 LPE 20:1 541297.4375 210874.5938 780673.9375 569453.0625 629414.625 228018.3281 245430.8281 210312.9531 220312.3125 282245.5938 519893.0938 268235.125 647329.8125 497468.0625 263669.2188 585797 387823.875 339641.2813 393094.5625 Margaric acid 834939.75 329854.25 738596.0625 941213.75 687804.75 241214.3906 256331.2188 175396.9063 714130.5625 744038.75 1036310.875 457871.9375 865712.625 752662.6875 407276.0313 1067609.375 611162.3125 801989.8125 510724.1563 Mayolene-16 385053.5938 200324.8906 554031.5 494478.0938 379840.4688 294590.875 190855.6094 225157.4688 625129.6875 517389.2813 1322893.875 467310.2813 373878.0938 355969.5313 226407.4688 523117.875 467620.6875 267554.5625 181970.0313 Myristic acid 1959151.125 3484273.75 3522936 3973417.25 3165261.5 3881434.25 3461365.5 3100596.5 1334378.5 1151644.875 1470990.625 1830194.5 4307273.5 4002351.75 3078194.75 4425477 3679427.5 4066614.5 4574189.5 N-Oleoyl methionine 63287.69922 129948.3984 195403.2813 226098.0469 116320.0938 35110.45703 80242.05469 31637.80859 3566.284668 13240.89648 64253.30859 12696.42676 132480.6406 164380.3594 103431.6328 159385.8125 102328.1406 122202.1094 51925.33594 N-Oleoyl taurine 75311.24219 90913.75781 171832.625 106946.4063 125262.5625 125649.3594 126752.2734 124441.9063 37932.35938 37590.08984 95476.1875 63061.75391 191074.9219 138250.1719 79893.86719 176979.75 121664.9375 143344.0469 59272.24219 Nonadecenoic acid 284279.5938 124428.4063 281263.75 364426.6875 198081.875 154163.7656 135007.5625 116298.8359 500325.2188 369509.4375 657945.6875 238646.6563 355498.3125 260352.4063 162196.3281 366048.5313 261162.9219 169849 176483.9375 N-Palmitoyl methionine 38935.51172 48572.03906 59507.67578 106161.4141 75523.0625 13629.92676 32780.69531 9672.848633 0 8386.185547 13202.58496 6164.968262 92731.71875 90583.22656 37591.91797 134939.0781 70951.77344 79221.16406 24205.69531 N-Palmitoyl proline 30451.33594 69849.57031 90767.20313 162663 85163.34375 27511.17188 27788.25586 22480.48242 49996.72656 23705.86133 41863.10547 15971.97852 90613.01563 79623.22656 60790.27734 125768.7656 56731.43359 94303.30469 41494.72266 N-Palmitoyl taurine 57474.35938 26648.94727 95640.375 99985.21875 94850.17969 27918.00586 29625.70313 26502.72461 14821.3125 25109.74219 42122.5 17261.19336 161858.6875 85766.8125 22389.51563 136073.9688 90857.27344 102693.1484 23967.55859 N-Stearoyl glutamine 79139.03906 64774.60938 113324.7266 228761.6875 112811.8281 34155.85156 31723.08008 20951.20898 0 10217.42676 12065.27441 0 179536.8125 150804.5938 58099.78516 194071.125 102572.3203 126391.4766 39171.46484 N-Stearoyl taurine 87661.96875 75367.71875 194996.9844 249118.5625 188046.3594 61548.68359 63699.51953 54413.47266 13905.2041 29767.84766 49853.74219 22243.51563 443810.375 206475.9688 52751.30078 249117.7969 195745.6719 153768.2656 36543.32031 Octadecadienoic acid 325551.3125 543986.25 691495.5 630138.0625 448063.25 482049.6875 456936.2188 352027.3125 1504577.75 426146.875 367622.625 318200.1875 1101719.375 635588.875 333584.7188 860257 679030.5 687575.625 273713.3125 Octadecatetraenoic acid 86108.97656 119815 207559.8438 226151.1719 140806.3594 106996.7891 106959.5313 98338.25 162904.8438 171954.9375 186791.5469 119945.3594 129972.8438 147842.8906 111889.1797 175396.9531 170635.8594 161519.6563 85899.04688 Octadecenoic acid 35805.94531 19366.64648 55961.00781 74403.76563 29005.56836 26939.77539 19274.38281 20788.6543 100925.6875 60478.38281 83668.63281 52056.0625 59427.81641 27257.30469 24464.5957 57762.13281 37932.39063 41187.91016 47512.14844 PA 18:1(9Z)/0:0* 156346.0625 187913.3125 326111.9375 360719.5313 370353.1563 74387.80469 156943.4219 92883.03125 91135.75781 78775.07031 61070.19922 34585.76172 391837.4688 343032.625 340537.5 464703.8438 357109.5 514601.9375 242219.9375 PA O-30:0 326993.4688 201421.9531 312975.6875 392612.2188 280492.4375 217467.4844 174494.0313 103513.1406 366523.5625 279805.4063 492394.9063 189025.8281 303838.125 370539.7813 221721.1875 394593.1875 261102.4219 210858.7344 186534.9688 PA P-31:0 or PA O-31:1 31215.68555 27924.41016 133310.3281 44099.12891 55493.62891 0 0 0 0 0 13118.59961 0 125409.0625 56597.10156 12790.40137 71833.38281 65624.53125 12728.8252 25212.98047 Palmitic acid 26800000 25400000 39400000 47800000 46800000 28400000 30000000 24900000 27400000 27300000 32000000 25300000 45800000 41400000 24400000 51600000 36100000 33500000 25300000 Palmitoleic acid 4404226 2788733.25 7396502 5974929.5 5011773.5 4765865 4480377.5 4647501 4601464.5 5808843.5 10000000 4118479.25 5771115.5 4747433 3839159.25 7178441 7678132.5 3514981.75 3511447.25 Palmitoyl glucuronide 283417.3438 235928.9375 325430.4375 288140.5938 325059.6563 378930.875 399452.5 376679.1875 189516.2031 228438.6563 272996.8438 369682.5313 418767.9063 322786.7813 193000.8438 376874.6875 305433.5 287873.3438 331104.5313 Papyriferic acid 86484.51563 12315.02539 22371.76172 41435.5625 28419.4707 9791.149414 9514.008789 0 33014.29688 83950.17969 153936.0938 57444.85156 23331.27539 30110.84766 11084.39258 46763.85547 26593.08789 9596.385742 0 PC 9:0* 35128.45703 35293.07031 106492.7188 53304.13672 49674.93359 29553.10938 44298.98047 40662.73047 0 0 0 0 113300.9531 62497.35156 25115.72266 88604.28125 52821.19922 40632.05469 30440.17969 PC P-36:4 or PC O-36:5 47782.03125 68837.14063 64139.42578 61972.16016 79257.59375 86062.84375 88582.58594 66408.0625 29530.76172 45023.54297 71565.32813 79036.28906 94123.29688 63638.64453 107403.9922 102703.3984 70632.19531 104513.8047 94478.35156 PG 30:0 33981.96875 87403.66406 162419.7031 210359.8594 85773.10938 42666.54688 55155.3125 49062.06641 0 6176.399414 0 2852.751709 681111.5 208745.3125 28756.2207 222718.4844 144081.9844 55210.33984 53902.35547 PG 31:1 1938105.75 1349123.75 1741327.625 2002204.875 1803413 666316.6875 758992.875 696341.875 574195.3125 837164.6875 1007754.313 654571.125 2620070 2108227.5 1081437.625 1989161.25 1536484.125 681155.8125 972366.8125 PG 32:0 125322.5781 232185.2344 321336.2813 423433.875 155454.3125 106184.2734 136153.75 112430.0313 10303.11035 10250.35449 26197.29688 27488.90234 1133449 427953.0313 60525.44531 369811.625 252939.25 122713.6797 129906.3672 PG 36:2 2167651.75 976449.875 1674381 1720126.5 1131420.125 627930.5625 771947.3125 766455.75 223666.1094 455120.625 957986.5 401123 3583876 1506605.75 395095.6563 1374056 1913562.875 617879 424042.6875 PG 36:3 209388.875 111511 209881.1719 252757.2813 133966.3281 89419.39844 102770.6094 111828.2734 44158.82031 66347.5625 147874.1875 66579.625 668941.8125 244851.1719 49256.28125 224084.4063 266727.2813 88481.21094 53709.28906 PG 36:4 841916.125 72067.90625 141828.3125 268519.9375 114724.5234 43673.34766 41036.69141 29673.34766 94819.08594 126149.9766 283200.9688 147839.7344 359453.4688 212327.7656 31938.86719 216281.8125 174059.5313 44640.11328 42950.23047 PI 32:0 685107.75 212276.5 439709.4375 599026.4375 406933.0938 33009.72656 40372.66406 24800.87695 23340.11328 62147.14063 135952.2188 31546.30273 755511 494151.125 107153.9141 1068660 429558.7188 223622.7344 100384.7109 PI 32:1 265746.9375 193172.5156 536023.1875 558338.1875 396111.5 64600.39453 91866.98438 56505.41797 27698.86914 46487.77344 117314.9141 28705.30664 1034499.563 466327.4375 100837.6875 762140.125 512830.375 135393.5781 83940.61719 PI 33:1 84562.29688 29376.08594 118017.0703 129371.2031 74501.58594 8777.363281 11108.48535 7569.081055 23337.13867 52759.19922 46684.51172 8658.03418 163541.4219 92170.03125 22918.31641 224139.2656 86032.08594 35350.42188 15017.50488 PI 34:0 276020.625 111834.1484 155183.3125 195574.1094 150167.2656 37156.17969 43300.53906 33318.32031 36574.77344 103388.2891 79988.97656 33331.80078 303222.5 170928.2344 81405.24219 281244.9063 243488.7188 105191.1797 78651.03125 PI 34:1 5566336 6842686 16900000 16000000 11300000 2127176.75 3217211.75 1956586.75 589233.125 987049.1875 1928821.25 674732.5 28200000 14000000 3171370.5 16000000 14300000 3557466.75 2962315.75 PI 34:2 15500000 3978638.75 10400000 12800000 8846985 1135944 1538906.375 961825.25 1424385.375 3190523.5 7114692 2034513.375 15000000 10300000 2132090.75 17100000 8650051 3032388.5 1482069.75 PI 34:3 178793.8438 123225.1172 319086.6875 284173.125 203185.375 35886.91797 54410.4375 40613.90625 25977.99414 62020.94141 128745.4375 42281.02734 731500.1875 254796.9219 54035.35156 340782.625 239565.0625 70945.71875 57444.63281 PI 35:1 241161.3125 134393.8281 270980.5313 250004.8906 202467.8594 140497.9063 150024.75 97519.96094 78620.72656 68288.17969 258209.4531 117805.3359 384728.2188 219523.1094 123166.8125 310004.2188 354089.9063 118376.2656 103960 PI 36:2 33700000 13600000 25200000 23600000 19500000 4420454 6150236.5 3774484.25 4711198 9848073 18100000 5708461 36900000 21700000 7463188.5 25000000 22600000 7713747 6179641.5 PI 37:3 254467.1719 82020.3125 109147.2656 127066.3125 155043.8281 39125.41016 46403.79297 34865.66016 29026.42773 82333.28906 141128.3438 38128.48047 146310.0938 154400.7813 97023.75 170901.5781 176317.9844 105715.6719 62474.4375 PI 40:3 53260.71484 34395.5625 43379.94531 30124.33984 42991.98047 53864.21094 51476.76172 44041.12109 35732.8125 28694.48047 67981.85156 54066.39063 32012.89453 42716.66016 39560.56641 36702.48828 30956.41992 29793.99023 70694.82813 PI 40:7 90283.39063 72178.4375 128884.3203 207787.3906 161236.0781 34559.79297 37293.75391 26105.96484 17655.91797 28979.66602 69305.55469 21867.08984 185783.2969 183598.8125 76936.25781 257011.1719 161707.2188 71039.46094 34779.375 Proscillaridin A 70547.26563 64537.83984 145700.9531 169362.4688 140628.7188 704721.1875 636337.75 328598.2188 99325.89063 112277.7266 120039.3516 622063.0625 104624.1094 85002.04688 55730.19531 58743.25781 74793.16406 6675.475098 0 PS 19:0/0:0* 2195647.25 919547.8125 3684053.25 2898572.75 3864090.75 1063410.875 1255951.75 1066314.625 607632.125 831189.5 2439782 1765079.625 3153624.5 3419140 1326369.125 6571069 4088640.5 2245606 1137598 PS 20:0/0:0* 885427.6875 879369.6875 768241.75 857009.875 832175.8125 744977.75 768349 812999.6875 575281.25 801128.8125 970280.875 798788 952881.4375 914628.125 811817.4375 959094.875 945004.25 821429.8125 848685.25 PS 21:0/0:0* 49600000 38200000 173000000 108000000 140000000 43700000 54600000 46400000 11200000 13400000 44300000 23900000 146000000 117000000 45600000 184000000 117000000 67400000 48700000 PS 22:0/0:0* 120240.5078 29557.44336 135878.0469 134626.0156 136190.5 25282.61328 35540.66797 32978.85938 37229.3125 48234.64453 208237.4531 84947.89063 113471.5547 116465.7188 42358.1875 210203.5938 91359.24219 67745.34375 41197.79688 PS 30:1 162827.8594 64848.24609 87805.35156 122874.9922 89098.34375 13665.80273 17164.76758 11485.85742 23217.49609 48572.66797 47188.37109 20153.54688 73913.73438 101677.9141 42025.26563 117208.7266 63650.39453 25933.73242 13490.67676 PS 34:1 77787.47656 25217.45703 52001.11328 135325.7031 109282.4063 29835.61719 26896.12695 14383.03906 20815.62109 30086.875 50237.53516 21610.51563 287564.4688 164228.1875 36281.85156 179533.1875 106732.1328 92238.90625 20115.27539 PS 35:1 718995.4375 1269158.25 2650178.5 1745692.125 1778785.125 657484.0625 1029902.313 951290.3125 297566.125 471757.9375 838451.375 538438.3125 3976788.75 2060956.125 744738.5625 2394081.5 2144480.5 1069037.125 687539.9375 PS 36:1 1639681.625 720018.1875 1212035 1147295.25 1023299.438 486099.5 576809.4375 387791.4375 787610.9375 1650780.25 2140662 940483.875 1369032 967218.4375 488330.9375 1345354.375 1156805.375 604807.1875 432044 PS 37:2 7000876 13200000 18700000 18500000 15300000 6351549.5 8111217 5886551 2960122.5 4726731.5 7079673 4029301.25 24600000 17900000 7593876 19700000 19800000 9095816 6506440.5 PS 37:3 242053.625 515829.875 666094.75 796945.4375 743246.375 301821.375 339046.9688 251178.0469 102425.1484 147521.5 233758.5625 157302.8594 405736.1875 740016.5625 432296.3438 894019 761733.4375 576845.5625 390590.0938 PS P-30:1 or PS O-30:2 104650.7578 37089.13281 48597.14063 80126.125 47154.63281 7155.157715 10756.82617 6510.25293 15404.51074 72638.97656 82169.41406 14831.66895 38293.29297 56533.24219 26783.58789 74375.50781 36855.39063 15397.36914 9075.491211 Sapelin A 336381.5625 10082.02246 73233.4375 61531.97266 37907.21484 32735.23242 57274.07031 26406.89648 162330 174650.5781 537748.8125 229364.0625 122335.5938 86346.48438 30720.03711 57780.83203 52553.46484 90689.76563 34575.82813 Sphinganine-1-phosphocholine 133387.7188 0 0 0 0 0 0 0 4857.269531 35339.67188 106558.5703 145092.2813 0 0 0 0 0 0 0 Sphingosine 1-phosphate 68152.32813 74833.86719 119129.9922 211289.3438 153865.4219 34766.64453 41444.29688 21851.87305 22310.20898 66099.10938 93531.46094 42552.89063 180656.7031 173469.9063 89644.88281 233844.7344 125075.1641 163002.6719 56569.21094 Tetradecenoic acid 158858.3594 128381.3828 254912.6094 216107.7031 162393.6719 202410.5938 224054.9531 173156.4531 131295.9531 123098.8672 197173.8125 124393.375 252769.7969 183481.8281 166121.2969 196803.1406 265777.5 192368.6875 143093.5469 TG 12:0/12:0/12:0 13100000 6481642.5 8646247 9340252 7011138 5172411.5 4635865 4031354 16700000 14000000 20000000 14000000 13000000 8361146.5 4745590 9848033 6367652 4842878.5 6795859.5 TG 38:0 356754.6875 224702.2031 1321950.125 663142.25 397257.1563 179713.2656 71881.32031 108468.9609 278497.125 181237.375 782386.6875 81202.52344 783767.5 371995.4063 218847.9063 842488.75 538170.5 123812.0625 223648.6094 TG 38:1 1394024.25 389629 1233431.375 1932537 1403961.25 420926.9688 276697.625 183796.5469 649075.1875 750495.3125 1451388.875 487239.125 1301469.5 1395678.125 406000.2188 2375926.25 812353.25 491290.2188 823564.1875 Ubiquinol-6 18378.04883 61570.53906 136143.9844 107928.8203 128783.8672 38470.16016 41890.86328 18822.55273 0 0 0 0 117445.7266 141314.6719 87556.39063 183861.9688 132829.4531 77677.44531 57446.29688 Zeaxanthin 76229.13281 28528.0918 46494.43359 45587.26172 49399.30078 18767.72656 21896.56055 8761.057617 25673.00391 49748.91797 122684.0078 29248.69531 46013.76172 60942.39844 32756.56445 50382.93359 47797.45703 31142.01367 21219.0918 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-cytidine-5'- diphosphate 12.42292259 978.5237393 5282298 C13892 ginsenoside Rh2 11.39025784 621.4380198 404133 0 isopentenyladenine-7-N-glucoside 8.044064623 364.1621637 25202675 0 Pristanoylglycine 8.887374585 354.3016655 0 (9S_10S)-10-Hydroxy-9-(phosphonooxy)octadecanoate 10.53310209 395.2210044 23724633 C15989 Tefluthrin 3.582244173 417.0492142 5281874 C10992 16-feruloyloxypalmitate 9.002882538 447.2756364 0 L-2-Hydroxyphytanate 9.022768597 327.2906529 6326763 C02982 Imperialine 9.440142992 428.3170462 167691 C10808 bafilomycin A1 5.859878857 621.4010695 5385089 0 Sphingosine-1-Phosphate (d17:1) 5.611511675 364.2262678 0 bisorganyltrisulfane 11.76766782 645.1314747 0 CMP-2-keto-3-deoxy-D-glycero-D-galacto-nononate 10.0799318 572.1130716 0 (25S)-5ß-spirostan-3ß-ol 3-O-ß-D- glucoside 4.807652092 577.3755418 52931436 C04716 CPA(18:0/0:0) 7.948080852 419.2571666 51040919 0 Catharanthine 9.456330413 335.1760988 363275 C09107 LPA(P-16:0e/0:0) 11.40800137 393.2414964 52929772 C15646 PA(18:2(9Z_12Z)/0:0) 5.961158505 433.2363419 50990923 C00416 Icosadienoic acid 12.01345522 307.2645151 6439848 C16525 Tetracosapentaenoic acid (24:5n-6) 12.51666412 357.2801379 445638 0 FA hydroxy(18:2) 5.756035563 311.2228796 0 4Z_7Z_10Z_13Z_16Z_19Z_22Z_25Z-octacosaoctaenoic acid 15.39529912 407.2958923 16061066 0 FA dimethyl(16:0) 12.51715515 283.264024 5280720 0 FA methyl(18:0) 13.44791371 297.2800927 168274 0 FA oxo(12:1) 8.731877735 211.1338452 65037 C16309 FA hydroxy(24:0) 12.50864626 381.337897 5312889 0 [FA methyl_hydroxy_oxo(18:0)]octadecenoate 6.313345947 341.23334 5282772 0 [FA hydroxy(18:1)] 12_13-dihydroxy-9Z-octadecenoic acid 9.29804102 313.2384195 5282793 C14829 FA oxo(14:2) cyclopentanebutanoic acid 4.452899245 239.1654378 5282787 0 FA dimethyl(20:3) 12.82389712 333.2801406 16061081 0 FA methyl(14:0) 9.967917435 241.2173268 5312332 C16665 FA oxo(9:0) oxo-nonanoic acid 9.506772642 171.1026164 52922074 0 [FA oxo(16:2)] cyclopentanehexanoic acid 4.771665187 267.196694 259793 0 9-chloro-10-hydroxy-octadecanoic acid 7.784444455 333.2203596 16061079 0 FA hydroxy(16:0) 3.809578143 287.2229927 5282766 0 (Z)-7-Octadecenyl 3-methylbutanoate 15.69841952 351.326992 6437033 0 FA oxo(16:0) 6.706003362 269.2120936 5282738 0 [FA dimethyl(13:0)] 2_5-dimethyl-2E-tridecenoic acid 9.17812936 239.2015058 5282674 0 [FA hydroxy(14:0)] 3_11-dihydroxy-tetradecanoic acid 3.190807133 259.1915334 5282657 0 [PA(16:0/0:0)] 1-hexadecanoyl-2-sn-glycero-3-phosphate 6.296032512 409.2364192 52926580 C00416 1_2-dihexadecanoyl-sn-glycero-3-cytidine-5'-diphosphate 11.87589704 952.5083417 0 PI(20:3(8Z_11Z_14Z)/0:0) 6.065424627 621.305109 52927141 0 PA(18:3(6Z_9Z_12Z)/0:0) 3.686974437 431.2208597 0 [PG (18:0)] 1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) 7.423689155 511.305157 0 [PA(20:4(5Z_8Z_11Z_14Z)/0:0)] 1-(5Z_8Z_11Z_14Z-eicosatetraenoyl)-sn-glycero-3-phosphate 6.104465357 457.2366018 0 PC(21:0(CHO)) 8.176004588 592.3627273 52926296 0 [PG (20:4)] 1-(5Z_8Z_11Z_14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) 5.703135917 531.273251 52925139 0 PS(18:2(9Z_12Z)/0:0) 5.276188882 520.2687916 52926186 0 PS(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/0:0) 5.411696478 568.2686777 52926279 0 [PS(18:1)] 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine 6.197985827 522.284022 52929570 0 Cyanidin 3-(6-acetylgalactoside) 9.215207475 490.1120226 9547099 0 Cyanidin 3-O-(2''-O-galloyl-6''-O-alpha-rhamnopyranosyl-beta-galactopyranoside 13.49160997 746.1695786 0 Delphinidin 3_5-diglucoside-6''-O-4_ 6'''-O-1-cyclic-malyl diester 11.73745302 724.1482942 44256714 0 [PR] Ketomyxol/ 2'-Hydroxyflexixanthin 10.98703389 597.3939127 44256712 C15928 [PR] 3beta-(3-methyl-butanoyloxy)-villanovane-13alpha_17-diol 4.372084413 437.2914605 44256917 0 [PR] 1'-Hydroxy-4-keto-gamma-carotene glucoside/ 1'-OH-4-Keto-gamma-carotene glucoside/ (Carotenoid K-G) 14.38991071 745.503985 16061238 0 [SP amino_trihydroxy_hydroxy_methyl_oxo(20:0)] 2S-amino-3R_4R_5S-trihydroxy-2-(hydroxymethyl)-14-oxo-eicos-6E-enoic acid 8.88919454 416.2657302 10569 0 6beta-acetoxy-24-methylcholestan-3beta_5alpha_22R_24-tetrol 15.15347995 507.3696513 38357082 0 [ST methy] 24-methylene-cholest-5-en-3beta-ol-3-sulfate 8.774738905 477.3052836 5283560 0 [ST hydroxy(2:0)] (5Z_7E)-(1R_2R_3R)-2-(5-hydroxypentoxy)-9_10-seco-5_7_10(19)-cholestatriene-1_3-diol 12.53098333 501.3958368 10883396 0 11beta_21-Dihydroxy-5beta-pregnane-3_20-dione 9.817619562 347.222523 126048 C05475 [ST hydroxy(4:0)] 1beta_3alpha_7alpha_12alpha-Tetrahydroxy-5beta-cholan-24-oic Acid 9.033748347 423.2756523 24779661 0 (25S)-11alpha_20_26-trihydroxyecdysone 7.99702835 511.2916901 52931497 0 [ST (2:0/2:0/2:0)] (5Z_7E)-(3S)-26_26_26-trifluoro-27-nor-9_10-seco-5_7_10(19)-cholestatriene-3_25-diol 8.689407262 439.28352 440696 0 [ST (3:0)] 26-O-[beta-D-glucopyranosyl]-25R-furostan-3beta_22alpha_26-triol 12.79275999 595.3862962 5283893 0 3-O-(Glcb1-2Glcb1-4Galb)-(25R)-12-oxo-5alpha-spirostan-3beta-ol 13.86759829 931.4903392 65076 0 3-O-(Galb)-(25R)-12-oxo-5alpha-spirostan-3beta-ol 5.372352978 607.3860661 16755647 0 N-(2-hydroxy-octadecanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine 12.53383334 647.4774499 52931471 0 N-(15Z-tetracosenoyl)-hexadecasphing-4-enine-1-phosphoethanolamine 21.22589627 741.5903101 52931469 0 13-Hydroxy-docosanoic acid 12.55817066 355.3219273 5282848 C03049 2-Oxo-octadecanoic acid 7.607042575 297.2434229 3014114 C00869 2-Oxophytanic acid 9.80640374 325.2748947 439657 C02117 Abietic acid 9.67343422 301.2173451 42608222 C06087 Arachidic acid 14.4143656 311.2958226 5282624 C06425 Astaxanthin 10.14292798 595.3787668 5281224 C08580 Bilirubin 6.47078155 583.2570112 25041237 C00486 Cholesterol sulfate 9.119015638 465.3046809 9547626 0 Decoside 8.143139322 545.2759706 441854 C08860 DG 40:10 14.15154724 659.4682134 56936432 0 DG 42:10 14.28015236 687.4987479 10851 0 DG 42:11 14.07223092 685.4840421 9543891 0 Docosapentaenoic acid 11.05012917 329.2486657 10467 0 Docosenoic acid 14.72801439 337.3115148 9543670 C08316 Eschscholtzxanthin 13.9534158 565.4047565 16061282 C08593 Heteratisine 10.40800046 390.2290546 73527 C08686 Hexacosanedioic acid 11.45084534 425.3642294 5282952 0 Hexadecadienoic acid 9.043967082 251.201555 10236635 0 Homophytanic acid 15.35240999 325.3112708 3080668 0 Juniperic acid 5.561031448 271.2279476 7058075 0 Lauric acid 7.38020223 199.1702298 3893 C02679 Linoleic acid 10.44050933 279.2327837 11203400 0 LPE 20:1 9.165163815 506.325321 0 Margaric acid 11.62753185 269.2487043 13338910 0 Mayolene-16 9.707737223 531.4425778 5282973 0 Myristic acid 9.219826277 227.2013051 11005 C06424 N-Oleoyl methionine 8.529104505 412.2890942 97783 0 N-Oleoyl taurine 6.438617045 388.2528637 5282835 0 Nonadecenoic acid 12.21776186 295.2643827 6437024 0 N-Palmitoyl methionine 7.903416675 386.2737512 5282923 0 N-Palmitoyl proline 8.044170033 352.285852 14504290 0 N-Palmitoyl taurine 5.911306698 362.2372096 486207 0 N-Stearoyl glutamine 7.578629408 411.3232939 21672 0 N-Stearoyl taurine 7.395292092 390.2688868 151842 0 Octadecadienoic acid 5.355852243 311.2229146 52921798 C04717 Octadecatetraenoic acid 8.840355783 275.2015879 125639 0 Octadecenoic acid 13.85794421 323.2958615 5282996 0 PA 18:1(9Z)/0:0* 6.855012945 435.2521512 5311263 C00416 PA O-30:0 10.56251218 605.4559002 52925321 0 PA P-31:0 or PA O-31:1 14.06509431 617.4558871 24779487 0 Palmitic acid 10.8361889 255.2328103 985 C00249 Palmitoleic acid 9.806944422 253.2173123 135369651 C08362 Palmitoyl glucuronide 6.309842223 417.2861219 161223 0 Papyriferic acid 9.753718262 603.3913489 441683 C08632 PC 9:0* 3.982143992 396.2162334 53480747 0 PC P-36:4 or PC O-36:5 15.27047409 764.5602403 0 PG 30:0 13.28931165 693.4720664 24779567 0 PG 31:1 13.28565043 705.4725393 0 PG 32:0 14.62143412 721.5038337 6419701 0 PG 36:2 15.86948621 773.5346188 52925407 0 PG 36:3 14.97783582 771.5183214 9547087 0 PG 36:4 14.63546709 769.5034074 0 PI 32:0 14.07728574 809.519733 0 PI 32:1 13.43256376 807.5042438 42607484 0 PI 33:1 14.0716921 821.5193942 52926281 0 PI 34:0 15.7257088 837.5495084 0 PI 34:1 14.73159124 835.5353468 42607498 0 PI 34:2 13.98853663 833.5199183 52929757 0 PI 34:3 13.28752922 831.5042988 52926484 0 PI 35:1 15.52773755 849.5498514 52925243 0 PI 36:2 15.34496913 861.5505222 52929567 0 PI 37:3 15.56258377 873.5496363 42607485 0 PI 40:3 15.75172919 915.59646 0 PI 40:7 14.65439247 907.5353478 52926293 0 Proscillaridin A 9.925478383 529.2812507 44260122 0 PS 19:0/0:0* 6.118637887 538.3155664 0 PS 20:0/0:0* 6.812210032 552.3313186 52926470 0 PS 21:0/0:0* 7.634573758 566.3467348 23557187 0 PS 22:0/0:0* 8.444420458 580.3617069 52926294 0 PS 30:1 14.68673877 704.4517956 0 PS 34:1 14.84070753 760.5147804 0 PS 35:1 15.202105 774.5301314 52925406 0 PS 36:1 15.98228177 788.5455081 9543945 0 PS 37:2 15.87700793 800.5454501 59720717 0 PS 37:3 15.42971949 798.5298463 0 PS P-30:1 or PS O-30:2 14.7173925 688.4572303 52926280 0 Sapelin A 11.41396464 473.3641288 441684 C08634 Sphinganine-1-phosphocholine 15.80866051 466.353979 11750429 0 Sphingosine 1-phosphate 6.447907487 378.2414789 5281237 C06124 Tetradecenoic acid 8.333191095 225.1859669 10465 0 TG 12:0/12:0/12:0 10.67498136 637.5420187 9543951 C00422 TG 38:0 11.3284206 665.5730652 15384561 0 TG 38:1 10.96141454 663.5576173 91865737 0 Ubiquinol-6 14.00849143 591.4409379 9547284 0 Zeaxanthin 14.14939415 567.4201748 5280899 C06098 METABOLITES_END #END