#METABOLOMICS WORKBENCH DovileAnderson_20210512_185445 DATATRACK_ID:2639 STUDY_ID:ST001795 ANALYSIS_ID:AN002915 PROJECT_ID:PR001139 VERSION 1 CREATED_ON May 20, 2021, 12:58 pm #PROJECT 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: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:PROJECT_TITLE Changes in mesenteric lymph lipid profile of mice upon high-fat diet with and PR:PROJECT_TITLE without Celecoxib PR:LAST_NAME Anderson 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 (part I) 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/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:NUM_GROUPS 3 ST:TOTAL_SUBJECTS 26 ST:NUM_MALES 26 ST:PUBLICATIONS Manuscript NATMETAB-A20022406A Mesenteric lymphatic dysfunction promotes insulin ST:PUBLICATIONS resistance and represents a potential novel treatment target in obesity ST:STUDY_TYPE Untargeted lipidomics analysis ST:PHONE 8671141 #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 - Celecoxib_HFD_1 Treatment:Celecoxib_HFD RAW_FILE_NAME=Celecoxib_HFD_1 SUBJECT_SAMPLE_FACTORS - Celecoxib_HFD_2 Treatment:Celecoxib_HFD RAW_FILE_NAME=Celecoxib_HFD_2 SUBJECT_SAMPLE_FACTORS - Celecoxib_HFD_3 Treatment:Celecoxib_HFD RAW_FILE_NAME=Celecoxib_HFD_3 SUBJECT_SAMPLE_FACTORS - Celecoxib_HFD_4 Treatment:Celecoxib_HFD RAW_FILE_NAME=Celecoxib_HFD_4 SUBJECT_SAMPLE_FACTORS - Celecoxib_HFD_5 Treatment:Celecoxib_HFD RAW_FILE_NAME=Celecoxib_HFD_5 SUBJECT_SAMPLE_FACTORS - Celecoxib_HFD_6 Treatment:Celecoxib_HFD RAW_FILE_NAME=Celecoxib_HFD_6 SUBJECT_SAMPLE_FACTORS - Celecoxib_HFD_7 Treatment:Celecoxib_HFD RAW_FILE_NAME=Celecoxib_HFD_7 SUBJECT_SAMPLE_FACTORS - Celecoxib_HFD_8 Treatment:Celecoxib_HFD RAW_FILE_NAME=Celecoxib_HFD_8 SUBJECT_SAMPLE_FACTORS - Celecoxib_HFD_9 Treatment:Celecoxib_HFD RAW_FILE_NAME=Celecoxib_HFD_9 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 - CFD_5 Treatment:CFD RAW_FILE_NAME=CFD_5 SUBJECT_SAMPLE_FACTORS - CFD_6 Treatment:CFD RAW_FILE_NAME=CFD_6 SUBJECT_SAMPLE_FACTORS - CFD_7 Treatment:CFD RAW_FILE_NAME=CFD_7 SUBJECT_SAMPLE_FACTORS - CFD_8 Treatment:CFD RAW_FILE_NAME=CFD_8 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 SUBJECT_SAMPLE_FACTORS - HFD_8 Treatment:HFD RAW_FILE_NAME=HFD_8 SUBJECT_SAMPLE_FACTORS - HFD_9 Treatment:HFD RAW_FILE_NAME=HFD_9 #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 before the analysis. #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:SOFTWARE_VERSION XCalibur AN:DATA_FORMAT .RAW #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE 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 Celecoxib_HFD_1 Celecoxib_HFD_2 Celecoxib_HFD_3 Celecoxib_HFD_4 Celecoxib_HFD_5 Celecoxib_HFD_6 Celecoxib_HFD_7 Celecoxib_HFD_8 Celecoxib_HFD_9 CFD_1 CFD_2 CFD_3 CFD_4 CFD_5 CFD_6 CFD_7 CFD_8 HFD_1 HFD_2 HFD_3 HFD_4 HFD_5 HFD_6 HFD_7 HFD_8 HFD_9 Factors Treatment:Celecoxib_HFD Treatment:Celecoxib_HFD Treatment:Celecoxib_HFD Treatment:Celecoxib_HFD Treatment:Celecoxib_HFD Treatment:Celecoxib_HFD Treatment:Celecoxib_HFD Treatment:Celecoxib_HFD Treatment:Celecoxib_HFD Treatment:CFD Treatment:CFD Treatment:CFD Treatment:CFD Treatment:CFD Treatment:CFD Treatment:CFD Treatment:CFD Treatment:HFD Treatment:HFD Treatment:HFD Treatment:HFD Treatment:HFD Treatment:HFD Treatment:HFD Treatment:HFD Treatment:HFD [SP amino_dimethyl(18:0)] 2-amino-14_16-dimethyloctadecan-3-ol 0 0 0 0 4895371 6694879 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8295193 9807278 6195125 0 Minabeolide-2 0 0 0 0 4749050 5814313 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5329935 9139251 5124329.5 0 N-(2-hydroxyundecanoyl)-phytosphingosine 1504245.375 1725808 1554899.125 5760330 2396443.5 1251200.5 1399753.875 953829.9375 1803751.375 0 0 0 0 0 0 0 0 1856903.375 2501005 818375.0625 2244716 1018890.188 2235497 1384399.25 2698387.5 1387872 MG(0:0/22:2(13Z_16Z)/0:0) 712542.9375 588814.5 565494.375 2036810.75 948582.125 499327.5938 666063.1875 348741.3125 628679.75 0 0 0 0 0 0 0 0 709466.8125 800935.5625 290235.9688 948413.75 355858.0313 700488.875 474943.4688 988212.5625 399735.0938 N-(2-hydroxyoctadecanoyl)-sphinganine 751387.75 686464.3125 601215.125 461066.5625 663351.375 547858.875 477128.8438 479463.9688 723313.5625 0 0 0 0 0 0 0 0 661587.25 624851.625 458090.5938 688561.4375 365214.3125 654396.25 0 669082.8125 457782.625 di-n-Undecylamine 512424 423646.5625 0 0 19701944 19875192 0 0 461994.9688 230156.6719 297866.5625 341935.7813 0 0 0 0 0 346050.0938 139207.4063 244119.7188 0 0 22661874 26361710 16333077 0 1-Dodecanoyl-sn-glycerol 4847427.5 3491197 7423666 14217399 8657496 2747122.25 4944594.5 3153315.5 4245811 298869.4375 170073.75 166931.0156 987666.1875 696061.1875 791456.5 252746.2656 875456.375 4067799.25 5808879.5 1139638.625 7686869.5 5922552.5 6393192.5 2813227.75 9607082 3472668.75 1-O-Octadec-9-enyl glycerol 281374.5625 164274.0781 340370.0938 102316.2266 2678747.5 3034591.75 155414.9063 116392.6406 147535.5 88395.10156 0 0 272987.8125 114376.9688 263753.5 125086.5078 144801.4063 0 0 0 155193.3594 358776.4688 2820129.75 3485344 3207742 140992.2656 N-(2-hydroxyeicosanoyl)-sphinganine 691312.375 706495.75 605001.0625 683017 723375.125 571247.5625 549827.5 383512.125 707736.25 0 334543 0 141243.5469 0 169266.5 0 0 565942.875 866559.25 518464.5313 826748.5 564632 746894.1875 0 750719.3125 582627.9375 FA oxo(15:0) 2452243.5 1688415.5 3343505.5 6421337.5 4228834 1390777 2463180 1567626.375 2128231.75 228039.1563 304562.9375 182164.6875 643352.5 530164.375 569333.625 263970.6563 686277.125 1857401.125 2595006.75 575725.4375 4041102.5 2967820 3290609.25 1356513.5 4758521.5 1730558.125 PS(P-20:0/22:2(13Z_16Z)) 1439825 585290.4375 256083.7031 673714.3125 0 292019.6563 868554.375 1007109.5 1257813.25 0 0 0 235282.1563 357531.9688 258512.0625 0 482305.6875 440540.4688 791068.5 838049.125 1595861.875 1246837.375 649805.1875 551474.375 1012597.188 753080.375 CTAB 5971869 4664606.5 257171.1719 220882.0625 8786935 17066000 237395.0156 242095.7813 5449128.5 4267181 3963397 3573052.25 273574.5313 175963.3438 343792.2813 194798.75 235314.8281 4626425 3017944.5 3313460 211767.6875 192227.0938 18652542 23074108 8623275 236248.5469 FA oxo(14:1) cyclopentanebutanoic acid 515128.375 964890.875 415162.875 358297.75 376960.75 333961.5938 561464.875 590202.9375 445140.2188 70351.48438 360365.875 107921.3672 264418.9688 120271.0078 284957.7188 160671.1406 277642.9375 360401.0625 516265.3125 795014.5625 1305803.75 1172967.75 509234.4688 973083.0625 674338.3125 884695.75 Octadecadienal 10870561 6465616 9014247 39155176 17352764 8667505 10240656 9406133 11688828 2103597 2269375 3077074 4014671.5 3404063.75 4294390.5 1672289.125 4963567 7382814.5 10301650 3250218.5 14589202 13674851 16451941 9671504 22643156 11441378 [PC(22:6/22:6)] 1_2-di-(4Z_7Z_10Z_13Z_16Z_19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine 1558127.25 1142337.375 632440.9375 941945.375 569210.9375 841545.0625 1019881.063 923875.0625 1814004.625 242479.875 305669.5938 492975.875 496915.6563 431593.625 412764.9063 214469.9375 417783.6875 1042076.938 1260663.75 1258273.625 1289195.375 1368353.25 1457401.125 907422.0625 2150451 1263800.5 Glucosylceramide 510170.375 750765.5625 460428.3125 1122664.25 647963.625 983126.1875 552313.375 827413.4375 495559.5625 0 369631 206419.2188 470642.2813 198716.7656 577278.9375 0 354826.8125 525140.875 775396.1875 1005599.313 731855.0625 524348.875 973080.6875 1149520.625 1099215 1128429.5 Tris(butoxyethyl)phosphate 1760072.125 309791 315206 282631 282160 231050.6875 238061.3438 425274.8438 1257373.375 332002.5625 347846.25 302603.1563 406658.5 197091 562744.1875 430236.9375 277055.7188 1778306.125 3488422.75 277948.6563 326833.7188 1152132.375 346993.8125 801512.75 306366.6875 317311.25 FA oxo(21:0) 530113.125 729190.5 434007.4375 3017822.5 1187171.75 1014125.5 713305.375 711190.375 797301.6875 358473.25 126650.7969 369581.3125 503557.0625 378823.0625 613798.4375 0 781561.375 717829.9375 1222780 597090.8125 913063.1875 739775.125 1213143.5 1465442.25 1177267 1573111.125 N-(2-hydroxydocosanoyl)-sphinganine 9040634 9781359 5826980 10493893 12813215 9364055 6416223.5 4831534 9925895 1946393.875 3924601.5 3294217 3792502.5 3397190.25 2469110.5 3449431.75 4110617.5 8721115 14261797 7934476 10341705 5471581.5 7865978 3138620 14466018 8015445.5 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol 1267082.375 821495.875 827993.8125 1283457.125 974196.6875 637680.0625 776603.9375 443547.375 1218435.25 373674.5938 527660.8125 411262.5938 493800.3125 398986.3125 135954.375 390748.625 494323.2813 1667592.125 1669357.625 703114.5 1098988.25 939317.0625 923887.5 264142.8438 1209876 458765.9063 anhydroretinol 528165.8125 763242.0625 147382.3125 0 618381.9375 824090.4375 207552.9219 514166.375 467530.4063 429179.375 208412.0781 377349.6875 220541.5469 398267.2813 124426.6875 0 237683.7188 527429.625 533716.0625 1474529.875 390127.75 137148.9531 452206.25 888056.75 491151.8438 515101.125 N-(2-hydroxynonadecanoyl)-phytosphingosine 15492524 14061965 15438043 95576984 39869420 34822280 29981616 42808868 17681456 5768528.5 930588.8125 2723220 17654688 13483930 36920708 1302506.625 38583388 14689660 29011904 12020411 39783340 23444444 40566856 42956732 32203996 59268592 Glucosylceramide (d18:1/16:0) 791304.4375 1613332 901039.4375 696689.4375 997149.625 1202360.125 828876.625 806543.75 728414.375 342738.5625 447751.0625 431645.8438 444214.625 437565.1563 805815.0625 381699.2813 754709.8125 628536.5 1137793.75 1512936.875 1059776.375 1010553.688 972164.6875 1211970.375 1305306.875 1277091.5 Glucosylceramide (d18:1/22:0) 1273418.25 1205486.625 710556.5625 1056526.25 751176.1875 1140077.375 1044772.563 1185233.5 1509678.5 348859.8438 360783.7813 569702.75 472551 957501.625 669559.25 177504.5781 898116.25 994135.1875 910267.6875 1831715.75 907397.125 802810.375 1160375.5 1716511 1162904 1645680.5 [SP hydroxy(16:0)] N-(hexadecanoyl)-4S-hydroxysphinganine 1774620 2238475.25 1909354.125 1677828.75 1841536.125 1725504 1145845.5 1112218.625 1541343.375 467315.3438 829238.875 667689.375 939236.9375 685236.9375 592549.5 884669.125 1032673 1516600.625 1730446.625 1026127.188 2345599.25 1623049.75 1830227.75 512531.4375 2821520 1636012.25 10_11-Dihydro-12R-hydroxy-leukotriene E4 422985.7813 343490.0625 0 0 595351.6875 573009 0 716132.125 421050.3438 0 0 0 0 0 604308.25 0 897799.3125 0 398719.625 248856.1563 325169 436982.0625 387951.5938 660494.1875 0 1216446.875 [PC(18:3)] 38508296 29177154 39433540 15696352 27010006 13320058 23671026 13132159 27602726 7405102 13850029 10651229 12971763 13281087 9710676 7772567.5 13043536 28120434 36786832 17392090 25072200 19637634 16946586 8684082 41959788 15200973 [ST Oxo(2:0)] 3-Oxochola-4_6-dien-24-oic Acid 678830.1875 328678.4063 190535.2188 854693.75 268185.8438 352791.7813 343665.9063 323506.2813 642427.5 179464.5 305603.0313 260937.4219 188114.375 138910.9219 306211.7813 262679.625 135633.2969 309360.9688 497767.125 703286.5625 387666.4375 278980.2813 415506.7813 520974.875 451054.4688 618613.6875 PC(16:0/9:0(CHO)) 1909450.375 4333730 575524.875 2557061.5 1370627.25 1454441.25 767785.25 1391058.375 1977688.25 806291.125 566834.375 672615.3125 670797.375 484736.8125 613675.875 296609.625 728432.3125 2204884.25 1833596.25 1271140.875 1059345.875 789967.25 1261587.125 685837.6875 1223523.875 828443.0625 (9S_10S)-10-Hydroxy-9-(phosphonooxy)octadecanoate 479706.5625 40962.60156 0 102237.625 33147.14844 0 81984.10156 168549.1719 352751.4688 124455.3125 0 59137.75781 220754.0938 0 253853.7344 227194.8125 33752.85547 447953.2813 579117.6875 172955.7656 131793.3906 78163.29688 156827.5625 154096.2031 184465.6875 174303.3906 [FA (16:2)] N-hexadecyl-ethanolamine 4787706.5 2537270.75 2351406.75 7681296.5 2914112.25 3453224 3974717.25 3338228.75 3229643.75 981875.5625 1794045.75 1349127.875 1751569.875 1426489.75 2452306.25 1538232.125 3017263 2138905.5 3814863.75 3600213.5 3157445.75 4203390.5 3086576.25 2715186 4906011 3508126.25 1-eicosanoyl-(1-cyano-2-methylprop-2-en-1-ol) 543065.25 1167275.625 0 733773.5 1900761.375 945153.0625 167402.3906 1401622.625 583779.4375 285455.3438 266275 288701.4688 360991.625 424720.5 2155915.75 356521.0625 1162920.75 554960.875 1529065.5 530557.9375 1438481.5 808530.5625 1736870.375 1200350.125 686421.9375 2474801.5 PC(o-22:0/20:4(8Z_11Z_14Z_17Z)) 984145.8125 620748.625 659945.25 213455.3438 737985.5 1256566.875 840833.6875 750994.625 800749.1875 0 701977.5625 0 488063.25 476594.75 458996 370977.7813 560770.5625 612646.0625 471511.375 652816.5625 755785.6875 639811.6875 578027.25 751500.1875 1262011.25 463052.6875 N-(2-hydroxyicosanoyl)-phytosphingosine 378773.8125 0 384826.1875 1400058.25 535461.6875 656979 426812.2813 647577.6875 440877.0625 0 0 0 427902.1563 350067.3125 577225.6875 0 562921.3125 179122.8438 355466.3438 0 819817.5 308413.875 465816.6563 646909.8125 378425.5625 619321.4375 Glucosylceramide (d18:1/24:1(15Z)) 1320762.25 970075.25 891769.5625 678264.3125 731589.0625 1144950.375 841995.8125 1350281.875 1068725.625 500616.5313 754111.75 418643.7813 600008.1875 562244.5625 1090538.5 478526.5938 846665.0625 1116203.75 792952.8125 1792174.375 930539.25 676457.3125 799124.8125 1882720.25 1146247.375 1165121 N-(5-hydroxy-pentyl)-5Z_8Z_11Z_14Z-eicosatetraenoyl amine 7728581.5 12007263 1850452 8010917 12672890 7341999.5 1242270.875 15602253 8523934 2578131.75 2920799.75 1645982.125 4283302.5 4514204.5 23835434 3686229 12234090 5996754.5 13413235 3991545.25 15557585 12461054 13553902 10098254 9261721 21201002 Himbacine 27257198 26099112 14572845 21377154 42720288 51572264 31589058 44435764 29542560 7240307 17219294 14329378 22915768 18862702 29369444 17563268 51411812 15920211 31246170 40127268 20912598 23852316 35579144 46617892 46396680 56654736 [ST (3:0)] cholest-5Z_7Z_24-trien-3beta-ol 623743.3125 472771.0313 1284523.5 315871.5 863475.5625 584252.125 828688.875 674842.8125 620834.625 184911.6094 437687.8438 332910.6563 270140.3438 354452.7188 298397.375 303972.5 674389.6875 511876.3125 499584.0938 383459.9375 430741.6875 393383.3125 656390.5625 351290.875 1300735.25 481957.3125 acyl phosphatidylglycerol (n-C12:0) 2304618.25 2779016.25 2060895.875 2127829.75 3479883.5 3797714.75 2527912 2747418 2319270.5 1533686.625 1423241.375 1266404.625 2047933.625 2450163.5 1999996.375 587661.5625 2679227.5 2689494.25 2153473.5 2914354 2579421.25 2388447 2597607.75 2465638.25 2435217 3456522.75 9_12-Hexadecadienoylcarnitine 2595432 1401649.375 2346171 2457959 6576828.5 4806209.5 2539482 2765551.5 2381817 1867624.75 1523501 2274125 1710676.25 2176484.25 1931640.625 604158.3125 4796527.5 1296253.125 2342740.5 1093581.25 2685155.5 3191762 5798753.5 2537056 5495945.5 3073672.5 haematoporphyrin IX 164974.0625 177798.6719 313016.5625 0 347031.2188 343731.8125 176889.4219 230080.125 139605.8906 107626.2266 224769.4688 85891.16406 123604.2266 87951.39063 154425.7656 171103.5 507938.9063 147156.8906 396644.7813 194205.7656 355264.0313 247297.7656 369082.0313 160532.0469 351019.9063 101041.7031 3_5_7-Trimethyl-2E_4E_6E_8E-undecatetraene 28993394 12914258 8190508 5565325.5 8247189.5 6285081.5 9496353 9769162 18126122 7429411 6931756.5 8369734 10948832 6253217 8277918 12107273 8513200 17750630 14628356 14026175 7034607 6541089.5 8890358 8686296 16405046 8449524 N_N-Dimethylsphing-4-enine 484547.0938 406980.125 360589.25 522635.25 664327.1875 675889.5 392993.5625 400482.6875 387534.3438 424333.375 440357.25 450226.0625 605539.5625 350752.0625 444615.4688 475993.4375 382484.2188 465891.9375 565405.125 390954.5313 558847.9375 428583.4063 719056.375 631818.625 973392.9375 410532.25 N-(2-hydroxyoctadecanoyl)-phytosphingosine 364685.8438 436050.25 0 1069230.125 733103.1875 652915.4375 508473.75 409259.9688 425719.4375 528931.4375 0 174526.5781 525786.25 384648.0938 546687.25 0 962988.875 351617.625 602610 294515.3125 757958.3125 374580.625 489846.2188 469525.5 641271.0625 492444.6875 SM(d18:0/24:1(15Z)) 9671015 7770081.5 3581230.5 37717212 5056928.5 10992033 5144700.5 5320892 10011254 5146573.5 7024680 7678240 5212004 7408753.5 10977741 3351108 6634802 3743934.25 8049375.5 15609128 7791110.5 4892498.5 6325038.5 11107804 7588553 10786729 8-hydroxy-13Z-octadecene-9_11-diynoic acid 360157.1875 500878.75 503710.125 463412.8125 380312.0313 488978 432686.9688 571072.6875 509016.5938 229444.9063 270311.7188 249562.2344 541955.8125 396324.1563 513438.1563 360064.375 710715.9375 198644.0625 268921.9063 260106.7656 727446.75 970182.5 463327.7188 531144.875 408166.9063 471977.7188 [FA (18:2)] 3Z_13Z-octadecadien-1-ol 8102807 8426164 6196532.5 12325901 3430482.25 3652977.75 8114692.5 8176910 8946571 2536544.75 1229209.5 1473687.5 7666322.5 6854812.5 9217605 1720065.25 11992412 4257958.5 3567775.5 4284413.5 10507971 11422581 4176292.25 4637442.5 3909157.75 9139978 SM(d18:1/24:1(15Z)) 31304408 30903448 17906816 40114164 19551442 38097872 20245504 24621576 34018240 13976299 32690572 22117228 25194568 20539354 40554836 16164750 23043338 15649093 22357212 46507340 21090210 19697648 21716312 47423644 23519994 31238700 ubiquinol-1 471298.875 519377.5 312847.7188 507308.0625 530888.9375 550845.1875 477892.2188 429808.5625 479607.9063 313216.7188 295913.5313 263688.5938 683865.625 568095.75 530027.6875 413959.375 654998.75 284136.0625 255892.0313 265201.3438 720532.1875 1147698.625 509578.25 636746.875 451866.5625 471727.2813 Hexadecenal 8990586 8983776 7388488 13472462 2868349.5 3341751.25 10006166 9639041 10306015 3194222.25 1313620.25 1891854 9880704 7672010 10789216 2011980.5 10736863 4169315.75 4020450.75 4234935.5 10909703 13557370 3657157.25 4334429.5 3699152.5 10732553 N-(2-hydroxy-docosanoyl)-pentadecasphing-4-enine-1-phosphoethanolamine 1154301.875 1161746.625 529261.3125 1327922.125 739845.375 1009953.5 712433.75 718366.875 1090906.375 430684.2813 1154094.375 757246.5625 845968.625 686220.125 1286529 716510.875 1029654.063 716238.8125 1177036.375 1115669.5 985178.5 642460.8125 777931.4375 1103783.875 1249702.375 823670 [ST] (5Z_7E)-9_10-seco-5_7_10(19)-cholestatriene 6963941.5 8360869.5 5238784 8508446 7886419.5 10783564 8244120 7719000 8073814 4150135.75 6303672 7404983 8050725.5 5904140 7632135 4982046.5 16730607 5460602 12530255 12232638 4200053.5 4916598 4582543 13939825 9400326 7354958 SP (4:0) 221229.625 295350.3125 531511.1875 168602.7656 314494.1875 312325.4063 195161.9063 186810.5156 184359.9844 178955.5625 193352.9063 309683.9688 322636.7813 439974.5625 256036.5469 167996.5469 409517.875 95190.57813 216698.3906 86272.60156 459766.5938 484881.6875 270618.1563 131717.2969 553125.125 210389.1406 FA (14:2) tetradecadienal 4795249.5 5449333.5 2895981.75 2479975.25 3266374 2892416.75 2712494.25 2839502 4126331.75 2358593.5 3145686.25 2292981.5 2477096.75 2890086 2172878.5 2166900 4494832 3022471.5 2728728.25 2880126.5 2601331.5 2540088.5 2869603.25 2191641 3268439 2089175.25 3Z_6Z_9Z-Tricosatriene 0 0 1114543.25 315344.8438 0 0 698012.4375 561030.4375 0 0 0 0 858219.125 578307.75 535661.6875 559472.625 868142.6875 0 0 0 1219723.75 1903630.5 0 0 0 528584.9375 4_8-Dimethyl-1_3E_7-nonatriene 152802.1094 231067.875 126108.875 94642.9375 176744.7344 127085.8984 123068.9766 113309.2969 141903.4219 107759.5078 142368.1719 106339.25 96279.3125 156297.2188 83348.80469 92074.64844 143192.3594 119148.2188 96890.66406 113766.4141 122983.9375 113259.7344 130204.6797 99475.8125 114862.2109 79032.08594 (1R_4S)-fenchan-2-one 693011.0625 993555.25 541858.4375 499762.0625 597165.375 562357.625 501642.625 482544.7188 710325.375 428236.5 593328 433683.8438 443040.6875 583093.9375 400593.8438 330598.7813 941744.5 464883.375 433735.7188 520870.25 541981.25 542545.1875 516260.5625 440700.6875 531185.25 408680.9063 4-8dimethylnonanoylcarnitine 293501.875 446322.0625 236088.7656 343530.5 290650.9375 252847.0469 242625.6094 252898.5625 323590.125 155776.1719 366687.6875 232460.0625 304985.7188 297197.2813 264204.0313 356030.125 531024.4375 219216.25 334105.625 250120.2031 406065.8125 295729.2188 267988.9375 203485.8438 351375.7813 263816.3438 [FA hydroxy(20:4)] eicosatetraenoyl amine 865080.875 600804.375 205349.375 408428.4688 707513.8125 847862.4375 774811.75 1005518.438 717408 500241.5938 476838.0938 683267 750205.3125 709361.125 886892.3125 531045.625 1473401.25 451457.4375 637063.5 807300.8125 462437.4063 469117.6563 691536.1875 777754.375 720017.375 1107504.625 Estradiol-17-phenylpropionate 1123317.875 1134743.875 848231.875 1197639.25 929849.5 1032429.063 1050839.375 1054800 1043660.938 1084617.875 1293610.75 1196168 1126872.25 1007959.438 1129663.75 1225181.75 1066867.875 1094814.625 1070765 1020106.75 906028.5 1087700.75 838245.25 912619.9375 932163.8125 1095516.25 3-Dimethylallyl-4-hydroxymandelic acid 414259.5625 334908.7813 34210.21484 28823.375 27542.68164 31525.45508 29570.36914 28701.64258 361922.2188 237776.6563 171012.0938 155935.7656 81038.74219 35367.80469 27957.45508 39956.375 28818.58008 226726.9844 124164.7344 147607.0625 25066.18359 25791.03125 26476.84766 37387.46094 34004.76172 73748.03125 [SP hydroxy_hydroxy_methyl(10:2/2:0)] 6R-(8-hydroxydecyl)-2R-(hydroxymethyl)-piperidin-3R-ol 11129095 26868204 14692206 10282300 16934590 13584979 11334210 12325350 13953910 7798652 15154526 8746120 8007022 16284286 6991287 5595274.5 23121158 5962307 6386021 9814854 12909674 11237459 11615407 8383234 8876316 6200630 [SP] (3'-sulfo)Galbeta-Cer(d18:0/2-OH-18:0) 10920371 9794201 11567144 9244999 9828136 10590070 10624998 9843619 9346261 12424268 12488088 12334243 11839070 12840946 11816024 11940177 11770067 10032119 8672242 11015687 8120707 10635503 7440831.5 10967073 6595563.5 11881230 [PI(18:1)] 1-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol) 416488.4375 289308.5313 421360.7813 174795.0625 277932.5 137527.1719 310665.4063 170253.4375 311620.9688 202634.7188 492294.7188 300399.3438 331933.4688 257263.3281 331811.3125 401207.8438 288549.8438 307191.4688 423275.5313 211605.1719 229680.6719 216473.0781 170663.2813 112573.1094 355288.625 242811.0156 Dihydroceramide 512258.8125 1129072.125 714883.8125 443664.9375 786416.5625 587619.375 524904.75 544876.5 692020.625 450930.0625 709501.1875 389911.9063 372513.375 731597.125 412964.2188 287974.5938 1014655.375 340501.4688 318138.9063 449883.1875 472712.9063 344047.25 581593.1875 350099.625 424219.125 322241.7813 [SP (3:0)] sphinga-4E_8E_10E-trienine 1971408 1873338.75 1131955.5 5266577.5 1484830 1444464.625 1919981 1958475.875 1955159 1054735.25 2391953.75 1867598 4226394.5 2334651 4850053 2115692.5 4266959 1706904.375 2146648.75 1745369.375 2069533 2012870.875 1596176.875 1853224.25 3109387 2113464.25 Falcarindiol 617949.5625 636731.5 749279.625 376810.4688 691290.25 438422.1875 560268.4375 413201.5625 650722.625 520054.6563 870097.625 685404.0625 657872.5625 732867.1875 608426.375 806033.8125 524836 428808.25 535369.6875 400874.5625 550383.3125 332308.75 486512.125 430833.4063 578699.1875 482642.4375 all-trans-13_14-Dihydroretinol 938115.125 443791.375 75681 105404.6953 54535.35938 72378.91406 100016.3047 150804.3438 1064422.375 829456.625 475082.0625 362853.5625 458663 394313.0938 236375.0469 481284.0625 411323.5313 941427.6875 528504.8125 698336.6875 91670.17969 92468.39063 147879.3906 164996.1094 69783.30469 64692.97656 5beta-cholestan-3alpha_4alpha_11beta_12beta_21-pentol-3_21-disulphate 0 0 1869582.875 119846.0391 1259071 1310574.125 3509228.5 10042973 0 0 0 0 9505685 4769878.5 5482006 1146591.125 5379494 0 0 0 4309126 2248696.5 1362843.875 2091029.125 1173872.625 6879822 SM(d17:1/24:1(15Z)) 2182197.25 1544736.125 782359 3103954.5 847197.6875 1668725.25 1097766.375 1088071.875 2218335 1342356.25 3284338.75 1993313.5 3111271.75 1909505.875 4721059.5 2037357.375 3007517.75 823847.25 1480875.125 1864548.75 1556092.5 1141867.375 1521228.625 1978928 2397500.5 1711490.75 14:4(2E_4E_8E_10E)(6Me[S]_9Me_12Me[S]) 170815.5781 92136.42969 393263.4063 0 430912.4375 158083.9063 120182.4922 151143.4063 92246.25781 112083.3203 586452.4375 327452.8438 152206.9063 415967.7813 153709.6094 490666.9688 152991.4219 120224.1797 330591.125 103654.4531 140665.8906 0 139415.0938 149491.0938 160672.7188 169285.75 3_5_7-Trimethyl-2E_4E_6E_8E-decatetraene 168805.8594 168090.7813 491316.4688 0 390297.0313 136664.4375 173577.5156 84703.6875 109118.9844 92233.61719 569904.1875 340940.5 316850.8125 390836.25 363981.4063 492527 168912.6406 134702.7344 156976.4375 108938.4141 177533.5625 82774.01563 89522.07813 111085.1875 352772.1563 252737.1094 FA oxo(19:0) 1124452.25 657112.9375 3064711.75 1171816.25 1913099 402502.6875 794003.6875 341082.4375 790213.75 2417933.5 1781292.5 2423888 697953.625 1339121.25 336788.8438 2924071.5 591874.8125 1069995.375 932575.5625 306330.6563 904141 335144.7188 865610.3125 295248 839213.4375 393653.125 [FA (17:1)] 7-heptadecynoic acid 71889.23438 70956.11719 110355.8359 86717.98438 100283.4219 88008.57813 107035.8047 79446.5625 61324.03125 189931.0625 347871.125 197395.5625 219206.1406 230539.6875 141705.7031 426166.9063 98365.88281 69733.11719 66373.21094 51248.52734 59810.42969 183390.4688 98304.75 85184.70313 100554.3516 76359.60156 7_10_13_16-Docosatetraenoylethanolamine 828938.9375 456651.4375 1286422.5 0 740335.125 506484.3438 659898.9375 437660.7813 744095.5625 705351.25 2591025.5 2015776.875 906739.8125 1188502.5 608942.5 1946670.25 683422.0625 494882.2813 685557.0625 333361.9063 358009.1875 253661.75 416351.9375 434931.75 778423.5625 506170.25 Noladin Ether 1280304.375 455583.4688 859106.5 0 403524.4688 126947.3359 924690.75 608773.5 906310.3125 993182.5 4065076.5 2744791 1785974.125 2287768.75 1176260.375 4217619.5 1039549.438 407474.9688 733965.6875 305782.125 928616 626799.25 704359.4375 286362.75 1060253.25 629270 Sphinganine(d17:0)Ê 1145077 510523.25 2471443.5 125337.5078 1084119.125 809617.75 1019358.313 839580.75 796635 1206036 3605358.75 2292106.5 2453212.5 2375870.5 1632308.5 5527009 1463455.875 910686.25 724587.375 453686.2188 986183.3125 585287.0625 464446.0938 384666.9063 744346.25 700316 [SP methyl(2:0)] 9-methyl-sphinga-4E_8E-dienine 74272096 45365352 121013784 22411404 70550296 34131840 71770632 41432712 54417140 101671128 355482784 224958912 168510224 210468368 104724712 366210496 106039840 49427768 76019520 19754146 60147384 27485916 42254568 16428326 92157568 43469072 Antibiotic TA 383726.5938 412122.625 0 137580.7656 130536.0938 360637.25 126467.2422 0 321015.5938 904379.375 1331428.125 1194660.125 1521597.875 1524912.25 859145.25 1263801.875 2396910.75 307715.375 861858.3125 300959.8438 297891.4063 0 410953.6563 0 290001.0625 358444.7813 N-(11Z_14Z-eicosadienoyl)-ethanolamine 1260086.25 576793.3125 3286860.75 327347.5 1581846.25 412379.6875 1311617.25 575796.75 800321 2227929 8963228 5499360.5 3308154.5 3406566.75 1544455 7658798 1283488.875 1241439.5 1397702 329103.9063 715009.5 296981.125 867776.1875 140199.9063 1699805.625 416025.0313 [FA (17:3)] 8Z_11Z_14Z-heptadecatrienoic acid 66254.5 49178.92188 74037.46875 53224.55078 74734.07031 86810.6875 50371.41016 34694.28125 116635.9609 378534.4063 440363.375 343476.5625 340099.9688 533563.8125 276979.8125 706979.6875 169680.7188 63045.67188 63070.45703 42713.33203 80554.07031 55683.3125 79154.92969 41770.36719 56436.24609 99803.22656 [FA methyl(18:0)] 9_10-methylene-9-octadecenoic acid 248920.6406 99396.36719 439417 252399.4844 458437.7813 121009.9141 206392.7344 79550.53906 75058.34375 742862.25 1906424.375 1195285.875 969718.9375 1330837.25 761172.5 2524545 537604.875 150890.4844 209390.4375 78876.97656 248587.6406 90099.35938 263462.4063 76410.23438 223988.2969 84934.92188 16alpha-Hydroxysteroid 217272.4844 199781.0469 871565.1875 168365.2813 596794.0625 183766.3438 319045.4063 201116.9688 170156.0625 4151009 4328069 8395605 3235348.25 5429459 1918879.875 10768516 1214594.75 177080.875 201446.3438 55879.375 336836.5938 80586.99219 334379.2813 174146.6875 452325.8125 215597.5313 [SP dimethyl_amino(18:0/2:0)] 2S-dimethylaminooctadecane-1_3R-diol 0 0 570932.9375 0 178746.3906 0 214420.4219 0 151832.3438 290717 581030.8125 576925.5625 651267.5625 674586.1875 601323.25 1172141.5 309054.8125 0 0 0 0 0 0 0 0 0 3-Dehydro-2-deoxyecdysone 0 0 0 0 0 0 0 0 0 130130.4375 271850.1875 84270.90625 281131.2813 125097.7188 267888.5313 217046.5313 592674.8125 0 0 0 0 0 0 0 0 0 14'-apo-beta-Carotenal 1673868.375 686985.125 1575964.875 316138.1563 1630716.125 987366.1875 1341870.125 932708 808148.9375 833137.75 2571899 2120472 1391433.75 1623092.5 1140258.375 1871595 1392055.25 835406.5 1107150 953933.6875 792920.9375 378066.8438 887556.75 655646.875 1430960.75 1147770.25 2-Aminotetradecanoic acid 240781.3906 471099.2188 251934.2656 493147.0938 242504.0938 395174.9063 231416.9688 303914 523824.4063 438889.7188 472831.875 334468.75 192729.0313 338281.5938 390352.9375 148634.4063 415566.875 165188.6719 170331.2656 188055.6563 299602.125 389031.3438 338475.2188 323249.375 290666.8125 257168.6719 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate 527366.9375 1579673.125 494124.8438 2299478.25 1476376.375 569903.0625 345007.0313 0 1914039.875 0 515491.1875 250010.0313 563763.8125 600807.4375 478709.375 1535604.5 463712.7813 262485.875 415162.0938 274866.25 1740463.75 392009.6563 1143398.375 290656.8125 1486298 2928827.25 3-Ketosphingosine 2237164 2486886 2277943.5 8028854 2751902.5 3515020.75 3056769.5 3392794.25 2686375.5 3026780 5405257.5 5615302.5 10057031 6862535.5 10964205 6006243.5 16368017 1884978.875 2765745.75 2874694.5 3193199.75 3862022.5 3035278.25 3490847.5 4388126 4788774 4-Dodecylphenol 3198560.5 1604566.625 2812310 7272663 5116438.5 2456175.5 2842501 2347716.75 3348339.75 6541396 5004749.5 7249155 6780048.5 6845646.5 5727396 3248460.75 6678343 1426732.25 2438979.5 849323.1875 3053297.75 3509020.5 4629765 2829918.25 5595295.5 2346510.25 alpha-Linolenoyl-EA 2243792 2942469.5 2261111.25 2012988.5 5144412 5406104.5 3806294.75 4514760 1979194.875 838223.1875 2606302.75 1772545.75 2651380.75 2116279.25 3675030 2357923 6919075.5 1637186.375 2495254.25 4347732 2884811.75 2688338.75 4244601 5017552 4697028 9573452 Altretamine 95333.64063 33695.02734 151498.3594 14680152 386566.0313 1234972.875 217865.0156 243113.625 0 0 179439.0625 281126.5313 101456.6172 336426.9375 3846481.5 215519.1094 1364825.125 119614.2578 223619.0156 153727.4844 175107.8594 1073908.875 351283.7813 1089306.625 245438.0625 0 Arachidonoyl-EA 1208290.875 1173810.625 691585.8125 1186366.75 1015562 1068666.625 1234514 1384018 1286516.375 1124609.75 1356646.125 1675383.125 2019285.125 1772505.75 2044341.75 1263669.25 3607029.75 814906.8125 1137026.375 1345173.125 654549.75 851927.0625 1168874.5 1680065.125 2061118.625 1643269.375 beta-Estradiol 808843.375 281210.0313 644514.625 0 555747.1875 435917.4375 384255.4063 266478.5313 403344.4375 433290.7188 991901.0625 499173.875 422115.875 681614 420960.625 888939.8125 504877.7813 404244.6875 371460.2813 290450.5313 169993.8281 100023.3281 323539.2188 329013.5 430769.8438 403894.4688 Burseran 2325482.25 2103247.75 0 0 0 0 0 0 1714839.125 1323154.375 824026.6875 852299.625 0 0 0 0 0 244961.4531 157849 732556.125 0 0 0 0 0 0 CAR 14:0 33262922 13740317 27996802 79946792 51970848 27392644 29446522 27296894 36849956 60824988 53441140 83361584 72768824 69041656 68954096 33599768 74376480 15995263 24272766 8128806 33307532 45247156 50480544 26686026 67011204 25940788 CAR 14:1 6556449 7881821 3857131 8743664 4797767 1908613.375 2953759 1866354.375 3546586.5 4521263 5185163 6058103 5522992.5 5165986.5 4880783.5 2941518 3620788.25 3036424.25 3398495.25 2603656.25 3244373 3044010.25 4154256.25 2258168.75 6010142 2038530 CAR 16:0 1913461 1594772.5 1058150.125 2848990.5 988097.4375 1470812.875 1581610.375 1369140.875 2149567.75 560756.625 515518.25 521250.9375 586288.1875 662625.9375 1181134 250550.1094 1386007.5 1352273.25 1886154.125 1925136.375 1689356.875 1747168.5 1444871 1492866 2550967.75 1221698.75 CAR 16:1;OH 6585481 4708030 400857.25 378256.25 419538.7813 442047.5313 410950.4375 393865.9688 5894590 3532925.5 2664831 2670273.5 428746.0313 419718.7188 482681.3125 403988.875 468756.9375 2885111.5 1838884.375 2130625 461792.8125 478000.375 388581.9375 454939.9063 380724.8438 515431.2813 CAR 18:1 5441786 3776966 2698454 7152701.5 2044213.875 2829813.25 4280878 3220658.25 5848139 828048.1875 822745.1875 832641.75 1234769.5 934465.8125 1899812.625 437089.1875 2602165.75 3111389.25 5131055.5 4697218 4358812 4407459 2609581.25 3210721.25 6952718.5 2779873.5 Cer 18:0;O2/16:0 2127866.5 2903746.25 3654722 2786226 3387593 3120591.25 3356595.75 2177341.25 1993266.875 536166.875 1344867.875 838671.8125 1651335.75 1626935.125 1133751.5 984859.0625 1633493.875 2137271 2202693.75 1434122.625 4040405 2434359 2965622.75 1190509.25 2746226.75 2945101.75 Cer 18:0;O2/22:0 2511940.75 5693554.5 3418501.5 5366298.5 5812242 4009388.25 4387427.5 2179474 3790582.75 777958.9375 835542.3125 817441.625 1317872.25 1783466.75 1099160.125 1051479.75 1756425.75 3475279 5474733 2838554.25 6981120.5 2852739.5 7739004 1996044.75 5499932 5252005 Cer 18:0;O2/24:0 1788693.625 2748235.5 2343960.25 4231988 3527316.25 2254341.25 2082149.375 1345887 1546012.375 916557.0625 1011641.563 610052.8125 1242239.375 1792422.875 741513.75 681231.25 1037741.25 1824882.25 2986843.25 1202323.125 4301226.5 1734651.875 4292708 1472693.5 3385730.5 4220877 Cer 18:0;O2/24:0;O 9198549 10937268 6607303 14685386 13448746 10533610 6625634 4565481.5 10615166 3101351.25 6679920.5 4333894 6159662.5 5762301 2811324.75 5928802.5 5311045.5 8364203 14244539 7880164.5 11950814 5456212 10274343 4822668 15038873 10109583 Cer 18:0;O3/13:0;O 7137413 7258541.5 6741241.5 38640240 11167353 6173751.5 6806589 3722447.75 7184206 0 0 0 445870.1563 307490.0313 538946.8125 0 560285.4375 8689509 10880677 4778159 10548601 5493947 9249511 6430180.5 12887914 5471573 Cer 18:0;O3/15:0;O 4321438.5 5314701 3190441.25 28438550 8008039.5 4361610 4088527.25 3501149.75 5372855.5 507417.875 0 324140.4063 814478.9375 831742.5625 1178757.875 0 1360720.75 5416609.5 8967130 3770076.75 8938372 3413781.5 7153297 5136391.5 10417646 5244987.5 Cer 18:1;O2/16:0 9786973 10193824 8948606 14632971 10217258 9328978 8087296 5725797.5 9472362 3376694 5694848 4642057.5 4935907 5528279 3981684.5 5737002 5469525 8049233.5 9875073 6035911.5 12629142 8351805 7086432 3945951 12820974 7313811.5 Cer 18:1;O2/24:0 3272317.25 4922040 2797000 8843369 5940045 4322551 1405039.875 2189503.5 3076539 1700407.75 1397193.75 1820023.375 1538399.5 2691569.5 2295706.75 1417615.25 1701975 3194682 3927231.5 5349761.5 4194753.5 2102518 6042052 3340413 5177204.5 4985473 Cer 18:1;O2/24:1 3487310.75 2625815.25 1412044.875 3477763.25 2407213.5 2911556 2337346.75 2528358.5 3448446.5 1065607.375 1973625.75 1932088.125 1426109.5 1646293.25 3258358.5 1463792.25 2464936.5 1855134.75 1672027 4690599 1642201.375 1220329.125 2209631.25 3326372 1898812.5 3270373.75 Cer 33:0;O2 7799090 4525205.5 0 0 0 0 0 0 7848386.5 5748258 2971880.25 3803586.75 0 0 0 0 0 3242845.75 1365830.5 2229716.75 0 0 0 0 0 0 Cer 33:1;O2 573255.625 1089640.25 435765.0625 1006451.063 827316.125 1027465.5 439555.5625 311400.75 642856.625 472349.5 936173.5625 774692.125 1504643.75 878547.375 482842.0938 1113307.25 1346676.625 768787.1875 1345900.375 526046.0625 1491536.75 534376.1875 820403.8125 152077.1406 991749.6875 908044.125 Cer 35:0;O2 2927210.25 1579160.25 0 0 0 0 0 0 3071441 3381635 1800990 2471516.5 0 0 0 0 0 1439500.375 841593 925346.1875 0 0 0 0 0 0 Cer 36:1;O2 683362.75 920739.0625 515705.2188 1037398.063 680763 743156.3125 467261.125 525289.875 682939.5625 0 0 0 0 0 308044 0 257109.1875 542477.875 600071.375 539407.125 799996.1875 414843.5938 747312.6875 326174.375 869048 514256.6563 Cer 40:1;O2 5771040.5 6294019.5 2792617.75 8267779.5 6917257.5 6070760.5 4022534.75 4498608 5682289.5 1673326.25 1831371.875 2115796.75 1866121.625 3882385.25 2547120.5 1492444.75 2629337 4367674 6510296.5 6564533 5892462.5 2997119.75 6836557 3750447.75 7005662 5636404 Cer 41:0;O2 733781.375 1419910.75 713677.6875 1247305 1195248.375 1326117.75 777578 565225.625 553759.4375 644263.5 1033408.813 699482.4375 1268463.375 1953816.875 688208.125 890547.0625 1221006.875 763784.9375 1450707.875 767754.75 1197909.625 512592.3438 1562977.375 493072.7813 1099779.125 1284843.375 Cer 41:1;O2 1485427.75 1703224 1074864.75 2293835 2257055.25 1842790.875 1232548.375 715126.4375 1658724.125 1260935.625 1580426.5 1487848.75 1440793 2195677 1247912.375 1231817.75 1564263.125 1639379.875 2159553 1891377.375 1858678.125 769882.5625 1785844.875 1017925.375 1840996.5 1877476.875 Cholestenone 864630.0625 912507.125 928235.625 1069934.25 1070437.5 1453159.625 771342.8125 711772.375 920523.6875 627146.5 1735041.625 827603.75 1265521.75 1394191.25 786458.25 1156916.875 1833869 638854.875 1396152.75 1011081.313 877261.6875 606371.75 847518.9375 699954.75 1248177.25 970636.25 Coniferyl alcohol 56582.16016 57064.55078 294450.9063 79472.59375 50160.19531 36925.43359 91802.60938 65038.36719 44404.32813 53308.20313 209040.0781 177541.7656 324737.1563 217460.25 157300.6875 496150.0313 92608.35938 47347.73438 67900.46094 64361.84766 184671.5 194831.9688 48230.51953 51332.5625 46182.07813 101823.1719 DG 42:9 260126.9844 609552.5625 0 0 253199.4375 656684 441564.1563 384645.1563 405985.125 272188.5938 693135.125 347686.125 716945.0625 835081.875 345766.8125 525486.5625 605586.25 368575.1875 865151.9375 0 437986.875 721915.6875 1067383.5 298894.9688 712604.75 316955.8125 Docosanamide 15477566 11124570 3718184.5 2862764.75 53651544 65201300 8137777.5 5245752.5 12713235 8792676 7790815.5 8023953 5325891 3932247 4589519 3649684 3500281.75 7064555.5 7654595 6884054.5 3705559.75 3386472.25 64440092 71890888 60235296 4141395.75 Eicosanoyl-EA 1304323.875 562159.5625 2981751.5 581757.5625 1448668.5 678038.625 1243656 715642.1875 691030.875 1003793.25 3075299.75 1952609 1293053.625 1205156.125 949750.625 3657251.25 753381.8125 939300.9375 1506477 439104.4688 846233.625 721028.25 746214.625 443786.0313 1751034.5 515685.9688 Erucicoyl-EA 0 0 0 0 1178895.75 1547027.375 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1163982.25 1537477.25 1188702.75 0 GlcCer 14:1;O2(4E)/20:0;O 968900.4375 879436.1875 536562.3125 1063574.625 1066612.125 748837.125 799838.625 404687.0313 992516.75 474441.8438 454023.3438 340941.5938 300810.8125 451147.8125 357211.8438 250764.6406 567718.8125 777604.375 1156783.25 1094400.125 1100207.125 795110.8125 977711.5625 572211.125 1848448.375 723375.75 Hymenoflorin 0 0 168857.875 106872.6797 0 0 165859.5781 139528.6563 0 0 0 0 184639.5469 121611.1484 159704.5156 163736.6094 101328.0703 0 0 0 193178.3594 302298.5313 0 0 0 111511.0781 Linoleamide 2220901.5 1867339.5 2116343.75 1255075.5 1653067.125 1826518.5 1416795.125 1000428.813 2093481.875 1221647 1490821.875 1471359.5 2204935 2357382.75 1755323.75 1142085.875 2869982.75 1112452.25 1303073.625 1190989.5 2693573.5 2029297.375 1729544.125 1343849.25 2144563.5 1330136 LPC 12:0 880682.3125 777632.875 929544.25 569613.1875 1133325 345016.6875 668153.5 302595.3438 744235.1875 0 0 0 0 0 0 0 0 858776.75 867156.9375 474213.9063 724963.125 573033.9375 533118.75 262950.125 898372.9375 424553.8438 LPC 14:0 5909694.5 4013754.5 5362505.5 2753378.25 3629588 2250020.75 3690913.75 2107975.5 4753064 1152315 1845864.625 1657700.75 2155176 1605127.875 2226345 1406629.75 2274582 3729648.75 4039863.25 3354083 3113409.5 3268900.25 2326903.25 2351250.25 5430712.5 2815449 LPC 16:0 867034624 868426944 695746496 378185344 868954048 773669760 670298432 595623616 719441792 563411648 798426176 706882368 841229504 841904384 766792128 579020032 854995200 610998080 738591168 828443968 730931072 505173760 650404800 612515968 795307136 805841152 LPC 16:1(9Z)* 31679568 21895460 24295446 14340917 23477264 19285148 17506952 17813806 24508196 14362323 27282580 21366194 21847356 17319664 21997894 14425121 34087820 17998936 30465452 26588104 24334998 16316706 17672574 17829924 39306500 22344390 LPC 18:0 707635584 665926976 764414080 333186976 722030976 601177344 646800640 518944672 569022464 250733792 514221888 387057536 502244000 429731840 403921472 387770944 462144480 548624448 740502592 597069824 665393600 405761568 588793664 432570240 991914624 642780160 LPC 18:1 2249550.25 1467886.5 3028377.75 1224695.25 1396038.625 1632743.5 2157177.25 1482558.875 1759028.25 1401825 4401207 2536973 2358917.75 2284372 2375712.25 4277447 1813929.625 1346879.5 2039197.125 2102390.5 1661572.625 1295535 1451349.125 1595709.75 2490403.25 2014406.375 LPC 20:0 5047502.5 1978034.25 2430148.25 4529296.5 1529064.875 1646129.875 2451788 2433475 4500631 3632128.75 5267899.5 4734880.5 5085045.5 4916540 6047974 3920167.25 4667443.5 2442957.25 2573302.75 2332794.75 2784540.5 2090203.625 2203011.25 2334308.5 5082442 2615329 LPC 20:1 9228224 5343054 8896730 4414258.5 6514690 5748905 6153876 5685685.5 7536935 3876551.5 11842390 5884447 8110028.5 6061325 8971858 7076940 8441551 4388576.5 7168117 6487488 5918337.5 4806508.5 4550940.5 7044761 9671250 6021394.5 LPC 20:2 5622950.5 5502099.5 5827238.5 2334623.25 5952077.5 5533524.5 4591729.5 4177982 4498065.5 3670799.5 8037398 5522098.5 6593822 5029849.5 6800398 4548100 7503188 3688856.5 5130403.5 5521628 4706605.5 3499890.5 3196105.5 5454899 8141582.5 5213486 LPC 20:3 94943472 87482632 86616632 32910152 126881536 112210144 82658864 70185144 74848776 33964524 65144304 51022348 64545512 72814224 59516216 36058404 99283096 70102760 88404904 100669920 90650784 51394988 76484992 90307456 124584008 116954144 LPC 20:4 205276160 252234928 216681040 63461568 390135936 370105568 192973392 213563984 163103600 95571048 180762944 131166584 174691440 163926032 178740320 101187728 274527008 178546784 230758576 278828992 256580448 148414992 218275664 268800448 262489376 283712928 LPC 22:0 2679499.25 2532027.25 1235504.875 2462315.25 1419948.875 1783522.125 1715027 1821466.5 2198919.25 1007508 1109436.25 1047198.813 1596586 1258965.5 1780403 660647.9375 2118485 1593769.375 2412862 2393773 1816448.75 1699330.25 1792850 1707428.25 3265228.5 2008520.625 LPC 22:5 4260259.5 3364200 5510632.5 3472343 4421263 5637778.5 3610264 3732385.75 3588847.75 5449391 5180393.5 7449681 5778721 7925069.5 6292812.5 2973387.25 6065744.5 2842655.5 4870282.5 2614626.5 5990583 3881669.25 3028435.5 5775939 6441936 4889595 LPC 24:0 1433323.5 1459770.625 567226.125 1910551.125 819392.6875 1369475 1033377.5 1133510.625 1660408.125 825250.5 523032.7813 531763.6875 833441.4375 627955.5625 1082896.25 287816.5625 964485.75 1055952.5 1319428.875 1598989.25 1040878.188 1423023.75 1232516.625 1541513.875 2003281.125 1304469.25 LPC 24:1(15Z)* 880708.3125 740480.6875 552999.5625 909272.75 392064.75 635157.8125 524674.6875 504426.4063 852746.4375 347271.5938 578234.5625 327160.4063 521259.3125 460936.6875 684031.8125 242330.4531 690547.5 480602.3438 644748.125 725346.3125 683111.9375 657465.6875 561212.8125 706863.5 942082.9375 492263.0938 LPC P-18:1 or LPC O-18:2 1823771.375 1265184 1846057.375 1548821.125 963163.1875 1149316 1839794.375 1074565.375 1891679 766782.25 3148674 1840590 1818092.875 1617156.25 1592141.75 2535851.75 1565750.75 1274933.375 1639452.75 1360440.125 1237311.25 1246553.75 1103154.25 951530.4375 2393197.25 1301953 LPE 16:0 1042165.938 453456.25 833366.0625 563133.5625 953779.5 717091.8125 313527.5938 212368.9531 767167.5 415408.6875 916860.5 963546.9375 331600.3438 788718.1875 530545.125 968117.625 455085.7813 807897.4375 596578.375 785743.5625 271594.3125 644344.75 366644.7813 445294.2813 592112.25 484565.0625 LPE 20:0 8544537 5961371.5 7022278.5 3818884.5 6581593.5 4420126 5880285.5 4617147 7244089 9559896 19186236 13399913 20229272 16131561 18448816 14791525 19126738 5524057.5 7317915.5 6494897.5 6024270 5125728 5172667 4010250 8431757 6271777 LPE 20:2 283843.5 170832.1563 295408.0938 160093.5469 217387 153027.2969 188363.7656 145358.8906 233794 265197.25 458883.6563 397607.3125 425765.1563 407846.8125 288001.0625 326138.8125 497793.4375 197547.4844 241176.7969 147002.0313 225946.5469 217902.5781 165896.25 114259.6328 344440.4688 135203.625 LPE 22:0 3461588 1564735.375 2820497 1985024 1324609.625 1461190.5 2356480 1765950.625 2906529.25 6820769.5 14362302 8266383 17372966 12683131 14226712 11581868 14479239 1876740 2776058 1685212.375 2890241.25 2166854.5 2119349.5 1507150 3184567 2505731.5 LPE 22:1 701306.6875 512427.125 841085 447379.5 609210.875 590863.875 556673.5625 419010.25 685556.9375 820625.375 1786233.5 1336310.875 1391063.125 1039384.25 1535351.375 1228015.75 1752998.25 554401.6875 719586 599369.5 529732.4375 392829.5625 432084.6563 393692.9063 711309.1875 740364.125 Magnoshinin 0 0 6108590.5 3128182.5 279969.5625 145056.4219 4966896 3962846.75 0 0 0 0 5847265.5 4486010.5 4507456 4805967.5 4221205.5 0 0 0 6099574 10964631 484989.7188 410228.8438 167223.3906 4170370.75 Margaroyl-EA 5961936 2358457.75 13521670 1578032.125 6598596 3104040.25 4920130 2246961.25 4455573 2156940.75 9624486 5748157 3837209.75 4170276.5 2624850.75 9952909 3399398.5 3423569.25 5415283 1967373.375 3391048 2158752.75 2534081.75 1290347.875 7668179 2331687.75 MG 14:0 9343313 8615984 7727448 19556720 4592987 3069049.5 10448823 10016968 9542661 2807256.75 1208578 1792060.125 9130318 6692454.5 9722855 1850878.75 10733103 4743056.5 4507572.5 3239028.75 12788908 15315214 5015286 3095332.5 5206585 10212345 N-Acetyl-beta-glucosaminylamine 896400.0625 1052618.625 593746.875 836694.75 980400.0625 972506.25 677932 821305.4375 1000728.125 649687.6875 521798.5313 559286.375 879431.6875 745818.4375 728818.1875 395238.0625 933620 904863.5625 942309.6875 1042363.75 1002741.125 817228.6875 990245.4375 624786.125 1067078.5 870028.375 Oleamide 15215464 14427620 11018238 8375526 24884380 30114530 8192691 5077503.5 17577870 5849710.5 6709369 7150739 15508259 13628790 8893136 7090976.5 16329630 6176876.5 7346358 5213551.5 12726690 13510581 28673374 27947982 31330922 6752182 PA 17:0/14:1* 1120095.125 1175834.125 478353.2188 2123137.75 454211.2813 276203.0313 329875.7188 319868.5938 1106408.875 0 0 0 0 0 0 0 0 1021026.75 991955.8125 530965.4375 900894.625 762444.5 594716.3125 298295.0625 1027623.875 344068.0313 PA 22:0/0:0* 856201.625 974837.75 745991.1875 4160532 1346269.125 664063.875 829623.8125 516166.9375 960289.4375 0 0 0 0 0 0 0 0 1422341.125 1286226 485021 1297864.25 576855.375 1053383.125 596843.5 1706070.5 617385.8125 PA 26:0 599449.4375 468154.3438 882881.75 414936.75 704492.8125 661657.4375 908590.25 761581.5 560473.5625 1944269.875 2027267 2030549 2611962.75 2253160 2108885.5 1969797.25 1853264.25 578946.625 551656.375 622953.4375 614337.75 618757.25 718389.5625 1119923.25 509542.3125 736095 PA 30:3 268237.7188 154637.4375 0 609115.9375 0 0 280944.4688 147710.5938 284464.7188 433800.6875 925730.3125 845096.0625 854926.9375 524542.875 423396.2813 848790.625 1109692.25 248767.7344 262560.875 0 463506.9063 259144.625 137471.0781 142840.7031 390398.2188 0 PA 34:0 985347.9375 1776296.625 0 2408850.5 987635.8125 711391.0625 807043.8125 672027.75 1466892.875 0 0 0 0 0 0 0 0 1306688.375 1051642.25 621532.0625 1292259.375 215096.7656 1310172.25 1010531.563 1438764.5 1163050.125 PA 36:0 945744.5625 1136645.875 0 2103368.25 884634.3125 378325.625 794550.625 460227.7188 793807.0625 0 0 0 0 0 0 0 0 1262271.5 705033.25 554556.25 1051993.375 0 1115013.5 1092942.625 1386402.875 963630.8125 PA 38:0 1523971.25 2164315 709569.75 4137672 1790881.375 985624.125 1145530.25 971927.1875 1776693.5 0 0 0 0 0 0 0 0 2081968.625 1557439.125 1397125.625 1873694.25 731860.3125 1950488.875 1817917.25 1774240.375 1529230.375 PA 40:1 2846550.75 3336262 1168638.375 6934386.5 2949258.75 1746461.25 1486731.25 2296145 3287452.25 0 0 0 0 0 0 0 0 4265288 3288877.75 2306829.5 3814278.75 1349421.375 3760089.5 2727656 2717147.75 2567567.25 PA 40:3 1750282.375 1278326.625 689807 1976324.875 1921917.125 1662791.375 573526.375 711144.6875 1591577.875 0 0 385169.5313 402172.4688 0 849967 485208.5938 220848.4375 1039522.625 2184567.75 1936541.375 773578.125 709895.0625 2066570.125 616960 1137194.375 1092709.75 PA 42:1 1641640.625 1696953.25 639737.3125 4165468.25 1865077.625 899447.8125 906042 973062.375 2076842 0 0 0 0 0 0 0 0 2077322.5 1991144 1552855.5 1992296.875 627210.875 1757850.5 2022161.625 1940049.625 1710988.625 PA 42:10 504138.875 413816.4375 487389.25 357583.6875 347523.375 358023.0938 432465.9688 490599.5625 473309.3125 429368.0938 322829.4688 420991.5 454014.4375 523352.1563 424101.9063 280466.8438 500569.5313 473914.2188 357042.0313 364083.0938 363795.1563 358588.75 393055.125 282472.625 277700.3438 382836.3125 PA 44:1 2309909.25 2817888 843315.375 6682046.5 3450606.75 1545222 1637767.875 2038143.25 2942675.25 0 0 0 0 0 0 0 0 3543174.5 3542478.5 2674045.25 3958692.25 1029745.625 3485912.5 2927807.25 2815270.5 2838053.25 PA 44:6 1050176.875 1159827.125 1106025.125 1354955.25 1156664.125 921320.0625 1132040 1223053 1114555.375 1101892.625 1017906.563 984043.25 1126204.5 985586.5625 1285547.625 809141.9375 1195245.125 894879.3125 986676.375 1079480.875 903770.375 1107667.5 860265.625 1063862.625 1063474.875 867364.625 PA O-28:0 1091978.125 1301325.75 912541 5681651 1689504.25 978100.6875 1056288 814592.125 1327779.75 0 0 0 379391.0625 255578.9688 372109.9375 0 368107.625 1275568.125 2077492.75 1212619.5 1953039.25 869040.875 1696281.875 1100531.75 2100132 1420736.5 PA O-30:0 2346040 2050131.875 2270494.5 5594235.5 3195228.75 3394735.75 2972277 2420229.75 1329112 1148564 0 783792.1875 2413546.75 2199355.5 2276030 0 4473013 1876304 2072673.75 1678421.125 3651504 3736837 3053430.5 3504910 3120879.25 4954393 PA O-32:0 1608938.125 1671465 1884232.75 4365653 3199345.75 3567027.25 2952268.5 3214525.25 1402957.25 536262.4375 0 0 2510322.25 1900751 3882387.75 0 4520152 1413558.25 2372989.5 1350460.25 3322101.5 2886959 2951534 4059923.5 2800845 5656278.5 PA O-34:0 727061.1875 810633.3125 509424.8438 3048484.25 1176803.5 1218571.375 1083490.25 1373182.75 0 0 0 0 441234.9375 534319 1685037.75 0 1334788.625 213749.3125 1344500.25 377821.2813 1448375.125 682314.9375 1191665 1842013.75 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3301172 2856170.75 7563044 4931478 10538396 2033861.875 10715247 14377482 23713494 15764752 19307338 21955594 17840402 14226896 31382350 17969896 PC 40:9 2024610.125 1907591.5 516999 1022468.063 569718 737178.875 745356.3125 1007072.125 2381847.25 130360.5938 0 0 292904 135209.2344 451710.7188 0 399702.6563 1303276.375 1623287.75 1713756.875 1154941.125 1122508 1646925.5 1189405.875 1726443.125 1121460.5 PC 42:1 614342.6875 1306909.125 461314.1563 1523551.875 904010.4375 862071.875 635168.8125 0 774584.0625 0 0 0 0 0 0 0 0 798134.0625 1002452.813 938494.5625 981710.75 858098.625 670344.0625 488865.0625 1074084.375 768606.6875 PC 42:11 533771.625 484430.125 0 253944.8125 0 254686.9219 145015.9688 344938.0625 546778.9375 0 0 0 0 0 0 0 0 305130.3438 383432.8125 602056.25 282048.6563 324680.3125 364414.3438 356494.0938 623815.1875 581648.125 PC 42:2 781491.875 820403.125 502129.7188 1551387.625 501610.4063 663596.75 775757.9375 422772.4688 739292.3125 720669.875 671032.5 692047 1407297.5 755869.125 1171894.875 423740.5625 1549732.75 997266.6875 1024761.313 656555.75 1100789.375 716134.625 1072488.375 211246.8594 1584038.5 694526.4375 PC 42:4 575802.6875 759388.6875 355628.0938 783097.8125 518399.0938 613170.1875 499961.5625 413901.75 503911 319703.8125 159116.4531 0 446004.875 479122.9063 582253.5 0 693084.75 667121.875 803883.375 640465.8125 836669.375 670148.875 634196.0625 417200.5 652529.8125 769815.3125 PC 42:5 940507.6875 734110.5625 732853.0625 821296.3125 623082.125 621127.5625 933641 905028.8125 943420.5625 292433.75 383151.8125 346671.6875 457429.0938 414292.4688 718936.75 0 492234.1875 796022.0625 970646.75 889240.875 770903.9375 808958.875 1150249.875 1081304 902469.6875 731132.4375 PC 42:7 5752888 4653559 1895942.875 3049013.25 3093957.75 4825331 2676329.25 3330931.75 5974608.5 1065572.5 985488.9375 689931.5 1676528.5 1273671.5 2992572.25 336536.75 3444277 2889949 3673848.5 6561279.5 3192256 3617946.25 3908378.25 7470232 5135626 4646206.5 PC 42:8 1168923.125 1098530.75 476702.9063 724941.9375 664550.25 1021522.75 853324.125 1035721.125 1136724.875 616668.1875 311042.25 293594.6875 737675.1875 495416 1073746.375 268331.4375 999409.3125 1013794.688 1436586.375 1468889.25 1320340 810107.6875 1326291.25 1613958.125 1012925.375 1254601.375 PC 42:9 1889395.375 1780890.5 719143.375 1099008.625 844492.5625 1022506.375 976161.9375 1205483.875 1904089.625 541346.125 120062.5547 402367.3125 550649.5 492794.5313 945541.375 0 1299627.75 1349083.5 1526717.25 1553139.625 1421910.125 1613106.25 1647764.875 1337511.75 2543283 1714018.5 PC O-20:0 742340.9375 533850.1875 1033882.375 492681.9688 518437.1563 786530.625 837604.1875 519690.3438 605564.25 458387.8438 1590730.125 981375.75 950429.375 698128.5 759798.625 1489330.25 699961.4375 513335.4375 696672.0625 469522.3125 530692.875 519722.4688 438080.8125 460591.1875 931047.4375 547309.0625 PC O-32:0 3517426 2490721.5 3303140 4338138.5 1925368.125 2868786.75 3038342 3093817 3863357.25 1475991.75 2455179 1986053.5 1913107 2639599 3290990.25 2166573.5 2913615.75 2760282 3672603.25 4572510.5 2897808.75 2488542.5 2768314.5 3537204.25 3070657.5 3691592 PC O-34:0 1014763.438 626094.25 754175.5 1767962.875 583807.9375 788606.75 819066.625 681480.875 1115184.25 297029.7813 645085.1875 495120.9063 591858.625 312788.625 538824.75 291776.0313 315491.5 722965.5 1080501.5 1061683.75 634292.5625 643601.0625 791730.25 789402.8125 798517.5 754568.3125 PC P-22:3 or PC O-22:4 358215.4063 354396.2813 446756.4063 263299.4688 346586.0313 356242.875 567204.75 383885.125 409829.2813 0 484884.4688 398829.3125 349959.9688 373148.3438 253908.8594 479658.0625 225463.25 381419.625 325795.375 298663.2188 317616.5625 529546.8125 339029.2813 319926.0938 648006.9375 285958.5313 PC P-32:0 or PC O-32:1 1228775.625 963649.5625 1255922.5 1059940.375 633061.4375 923715.5625 1222688.375 1184953.125 1027773.75 502671.0625 833526 735507.5625 961963.75 778733.4375 1205550.75 829467.5625 848509.3125 1052742.875 1541737.375 1111164.375 1184919.125 835572.375 1381579.125 1117192 1106783.125 1009135.375 PC P-34:0 or PC O-34:1 13927638 9725709 14245915 13483882 6681120 11573286 14143737 11428333 13658484 5543732 8132571 6606683.5 8386286 9110747 11614355 6854504.5 10086495 11772871 16270558 15261404 9273374 9736351 9090267 13940335 11153401 12032790 PC P-34:1 4525673.5 2423485.75 3263576 4498707 1952544.75 2538372.5 3529439.25 2846936.75 4035351.75 4933687 10751051 7409426 9987214 7735389.5 11169105 10240338 11059107 2377633.25 3264769 2311226 3768965.25 3712561.75 3449334 3208988.75 5643496 2783284.75 PC P-36:0 or PC O-36:1 3909286.5 3412304.75 3593150 3521683.75 2877692 2754642.75 3208408 2319793 4366831 608231.6875 1233110.75 868392.125 1216317.25 1042221.438 1261286.625 738492.6875 1455130.5 3093260.75 3130116.25 3376138.25 2638622.5 3335984.75 2827860.5 2163853 4798629.5 2165338 PC P-36:1 or PC O-36:2 4292590 3265641.75 4443023 4285879.5 3274397.25 3439069 3955032.5 3134866.75 4490325 2161945.25 4776163.5 3439401.25 5221069 3887836.25 4570481.5 4302190 6095802 3032872.75 3788016.25 3661339.25 3488243 4876865 3339546.75 3804840.5 5694117.5 3318002 PC P-36:3 or PC O-36:4 13121083 9754769 9371655 12757165 7578708 13039549 8999522 9649008 13127442 7755578.5 11296823 8760591 12507650 9435038 15869026 8104650 14923860 8758891 12701104 13534013 11204332 9770576 12278691 14358179 14265089 13182620 PC P-36:4 or PC O-36:5 4266084 4752371.5 2690016.75 4378011 3111772.5 4538359.5 3496689.75 3171098.25 5237237.5 5342225.5 7546279 6321692.5 9511990 8150353 9457792 4319419.5 10120146 2551328.25 3612967.5 5632431 3441328.5 3394936 3798610 5376565.5 5334907 5416643 PC P-38:0 or PC O-38:1 3150442.75 3259755.25 3180134.25 2667603.25 3274322.25 2635172.25 3484195.75 2080544.5 3809351.75 631772.125 984049.9375 798306.8125 1183220.75 977464.375 943917.6875 691262.5625 1355449.125 2604969.5 3213631.25 2776672 2804924.25 3293231.5 3090787 1388438.375 4632286.5 2558346.5 PC P-38:1 or PC O-38:2 2006646.875 1858802.375 2110518 1793253.625 1897540.375 1549640 2017122.5 1602602.375 1923210.625 1071625.375 2110793.75 1531275.125 2397878.75 1930025.875 2806193.25 1704450 2417233.5 1766606 1736903.5 1316966.375 1784520.25 2890546.25 1805364.25 1234592.375 3868451.25 1245397.25 PC P-38:2 or PC O-38:3 804493.4375 587430.25 630005.25 749643 519230.1875 665394 650023.1875 544372.9375 782502.1875 269243.5938 593232.5 444770.625 522194.5 658922.1875 445559.2188 486241.2188 720517.3125 621794.25 652924.0625 777507.25 563512.4375 770221.625 666831.125 653680.5 1101414.875 532467 PC P-38:4 or PC O-38:5 16119819 13611140 17450322 14417753 9151313 13096418 15850642 14455693 15468832 7793831.5 10420172 8940770 10567402 10363154 13536594 7812066 13513425 12839277 19029554 18758716 11545770 12492648 13814628 19930906 14067011 16078702 PC P-40:0 or PC O-40:1 1447735.625 1551240.375 1148504.875 1453912.25 1751156.625 1414052.75 1370077.625 990265.9375 1232613.125 0 516694 0 449550.7813 0 530703.875 0 620773.125 1072238.375 1153160.375 1307208 1284609.25 1119082.375 1416056.125 620066.25 1889129.5 935580.1875 PC P-40:1 or PC O-40:2 893742.875 520196.9375 899539.6875 1043050.875 852530.3125 886481.4375 1181958.5 846478 1118404.75 358810.1875 798138.625 632362.3125 637889.8125 729612.5625 722695.125 572823.75 855258.375 768823.125 795851.1875 781397.5 907878.9375 1283300.25 817869.25 470284.9063 1679350 674557.625 PC P-40:2 or PC O-40:3 637572.25 624854.3125 538790.3125 512684.5938 467491.2813 538509.3125 659907 344087.5 551634.4375 317079.2813 568488.5625 140942.1719 482286.3125 423089.375 593568.0625 357120.0625 514252.0625 802771.375 398756.0938 569067.9375 666256.8125 529429.0625 508509.9063 609116.4375 958738.125 417339.3125 PC P-40:3 or PC O-40:4 1333494.375 1678528.875 1098065.625 880473.25 1581328.125 1518452 1452884.125 1458701.625 1353608.125 375409.3125 1479346.5 673880.375 1181682.5 873777.8125 1224751.625 678835.75 1390381.25 1137696 952693.1875 1424690.625 1478522.25 1672336.875 1720139.25 1716365.25 2418130.75 1212863 PC P-42:4 or PC O-42:5 893238.5625 412708.875 612890.625 509039.7188 466442 488278.1563 664365.3125 633597.5 712827.8125 363757.2188 447738.4063 415015.5313 531722.375 508892.2813 596310 176691.3281 476227.5625 461961.1875 560564.3125 544508.0625 561599.0625 649135 423802.7188 470257.375 672798.25 365539.875 PE 40:6 35654676 27420880 26978602 25769538 33624408 25595846 16710259 13168526 36779724 4097820.5 5397698.5 3727959 5007694.5 5761936.5 3581952.75 2884422 8561389 32033256 36876968 24751392 30269190 27168218 31585128 6782335.5 42884324 12102079 PE 40:7 5593802 3240167.25 3249558 10664940 2962858.25 3529792 1859996.875 1715850.25 6472506.5 966175.25 1372935.75 1045211 942228.375 1200505.5 1272270.375 751188.125 1420737.25 4917805 5971922.5 3960974 4040017.25 3539782 4437322.5 1432398.25 5922117.5 1439925.75 PE 42:3 1233311.75 1102635.75 466298.4063 682284.625 736879.75 786690.25 683254.5 731560.375 1224250.25 674082.9375 824156.25 679740.3125 1127421.25 1286358.625 1550172.75 444406.375 2561311.75 917376.0625 1105889.375 936164.625 1138956.5 1017525.625 1592547.25 768343.0625 1279837.25 864332.5 PE 42:4 2766947.75 2658586.5 1742860.75 1778878 2323289.25 3916355.75 1740250.125 2616393.5 3318569.75 2072048.875 2443813.5 1812971.625 4619361 3197045.75 5189096.5 1236160.125 8682454 3098117.5 3358443.25 3965275.5 4281165 2905235 4719103.5 3192935.5 3588658.5 3237559.75 PE 42:6 4686141.5 3822935.25 1611741.125 2088484.875 2437007 2977193.25 2262907.25 3017565 4847269.5 1975782.875 1507923.25 1551981.5 3056881.75 3328960.25 4851765.5 610131.6875 5269409 2712042.25 2988309.75 5623085 2951177.25 2991092 3606669.75 4320457.5 3657818.5 3806273.25 Phencyclidine 1382876.75 2085647.25 310143.875 2202051.75 390398.6875 1897208 308512.8125 526851.25 3750927.75 2613107.25 591048.8125 2242166.25 434268.2813 543558.875 1205997.375 265316.4375 2484376.5 222612.6406 778105.75 558138.625 463340.25 4376895 783267.875 749355.3125 587295 2372874.5 Phenylpyruvic acid 241921.2969 299529.875 315055.2188 265583.125 259311.2031 251251.9844 235050.0156 310659.2188 282364.3438 192670.6094 160255.3906 139122.3281 304723.25 309419.4688 340941.3125 214279.8125 338404.3438 150709.0469 161443.5625 159432.375 419382.75 565415.375 304427.75 306416.6563 233943.3438 276221.9375 Phytosphingosine 1483117 375121.9375 5969656.5 837582 1313189.75 887194.5625 7310617.5 2329164.75 1045533.5 256962.8438 1177593.75 270928.8125 1110753.75 1080716.375 278398.0938 689473.25 716362.8125 1428121.25 1314799.625 363003.1875 1797785 17014870 2703917 1224871.75 2364168.5 528919.125 Pleuromutilin 0 0 0 0 1211336 1725181.375 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1858564.75 1828222.25 1534670.25 0 Prosopinine 268968.7813 433449.7188 248624.2188 856920.625 395624.4063 310500.2813 366723.3438 235053.8125 239208.6875 907322.625 646646.3125 1464159.125 3582749.5 3873468.75 2269169.5 2448270 1953746 305758.875 313479.25 254018.5625 453750.6875 316386.875 394332.375 285579.0938 490200.0313 359437.6875 PS 17:1 171921.3281 149415.875 476370.9063 192354.8125 365011.9375 365384.9688 341456.6563 277258.9063 421425.6563 211724.2813 169462.5625 217224.3125 226814.5 254119.9219 150953.9219 257264.9375 192075.0781 227619.5313 250281.4688 430318 464361.4063 575227.5625 539910 527296.0625 290575.6563 403768 PS 34:0 823738.375 691948.9375 733759 580693.6875 681132.375 324441.6875 547465.875 295949.2813 851362 372777.75 511414.875 445211 634886.3125 624761.5 317382.4688 519652.0625 685734.8125 671510.0625 779513.75 623995 744090 709497.6875 561655.25 0 1040504.563 389182.4688 PS O-16:0/22:1(11Z)* 3491452.75 3419723.75 1480880.125 3682724.25 1632144.75 1173457.125 1582476.5 936591.8125 3301639.25 0 0 0 0 0 0 0 0 2378461.75 2670630.25 1725832.25 2277835.5 2746169 1573857.5 482629.2813 3691904.75 1194229.375 PS O-18:0 95322.85156 212810.7969 0 318419.0313 0 113170.9141 0 96054.85156 177926.6719 0 0 0 0 0 0 0 0 128697.0625 120423.0781 292648.6563 171551.5938 202480.5 147667.875 224143 130114.9219 140607.7344 PS P-29:0 or PS O-29:1 2049727.75 4365670 728793.5625 3794773 1167328.75 1439061.625 1352154.375 1805792.75 2275457.25 703601.125 365112.5313 555854.8125 505602.7188 356472.2813 522551.6875 0 628683.6875 2400807.75 1924048.375 1228503.625 1292594.625 1346299.625 1636835.5 635271.75 2107487.25 1145702.25 PS P-36:0 or PS O-36:1 5763779 5147855 2466200.75 6234691.5 2921833.25 1482685.875 2394786.75 1138179.125 7119824.5 0 0 0 0 0 0 0 140862.3281 4238588.5 3839404.25 2945983 4265199.5 3874564 2890698.5 981504.125 4111506.25 1615425.75 PS P-36:1 or PS O-36:2 648658.0625 681715.25 373129.0938 1041863.625 434402 389751.9688 320336.9063 320290.6563 708445.1875 0 0 141303.5469 258587.5625 351919.875 261837.8594 0 470738.0938 476160.2188 549659.4375 370256.125 544621 551407.3125 548402.375 129694.9453 522257.9375 359720.2813 PS P-38:1 or PS O-38:2 5722741.5 6594891.5 2256126 4624604 2126089.25 1118314.875 2214708 1574499.125 5542196.5 0 0 230099.5156 368773.1563 466176.7188 266836.375 259697.1563 610549.3125 5308888.5 4884763.5 2533478 3673247.5 4371430 3167160.5 758621.1875 5278390 1590834.875 PS P-38:2 or PS O-38:3 634975.375 521678.9688 239876.2969 1211219 318236.0625 297481.6875 286760.125 116569.4609 521263.1563 0 0 0 201207.5625 130293.3828 0 0 336490.3125 436057.125 522077.3125 314357.3438 471967.875 397702.25 530690.5 133484.2344 534175.625 264615.5 PS P-40:2 or PS O-40:3 1113324.5 744215.0625 288163.7188 476180.0938 0 158750.5625 696546.5 772914.9375 899035.4375 386512.6875 132625.2813 431700 495958.3438 348587.625 862588.6875 0 599185.5625 137491.3438 579356.125 1038204.125 1146107.75 1014941.5 512226.8125 727916.4375 675277.4375 898437.1875 PS P-42:5 or PS O-42:6 433541.7813 436210.625 125840.7344 271757.4375 297469.75 343171.6875 323591.875 516046.3125 399462.3125 0 0 0 0 0 0 0 0 424087.25 390225.5313 424966.0313 346399.7813 229923.75 404743.7188 0 382331.9063 263139.125 Retinal 321380.8125 135173.125 367361.8438 0 375525.4688 141039.9375 138903.3438 155088.1875 155701.7188 139264.8281 631552.6875 505534.7813 135919.9063 323173.125 115820.9531 468320.8125 123275.4844 125215.7813 238747.7969 96971.11719 128282.0625 91594.08594 108144.8047 0 264507.5625 102390.0781 Retinol 3452169.25 2857771.25 7042537.5 515052.9063 6568996.5 4135923 3117474 2651940.75 2038494 2340554 13650342 5556238.5 4595935 5632615.5 3764311.25 8784030 4306963.5 2470320.5 3775956.25 2319808.5 3864550.5 1299709.375 2926756.75 1745626 3895354.25 3142425.25 SM 18:0;O2/16:0 4110067 4825693.5 3525340 4666236 3089911 4467991.5 3518978 3695478.75 4423719.5 1276610.5 3133853 1490914.375 2821179.75 1847180.875 3193044.25 2335270 4307185 3072439.75 5166895 4836627.5 5064871.5 4887890 4436614.5 3151796.25 6077391 4484578.5 SM 18:1;O2/24:0 9249647 9595572 2050415.125 18031998 8264071 4496891.5 4159321 7020426 11265590 548514.1875 0 0 1241664.75 1082934.625 2407085.75 0 1490322.25 12368357 10853525 6466654 8055665.5 2483594.75 8584539 7856995 8300475.5 8851468 SM 18:2;O2/22:1 1367998.25 745868.3125 665338.875 654223.3125 466061.1563 528083.375 750503.75 773226.4375 1531669.75 772477.0625 1192193.75 1005075.688 1326392.25 1256644.875 2025570.25 959073.375 1256405.625 637171 687117 924194.1875 540620.0625 821622.9375 823982.25 1505788.5 1233884 755666.5 SM 32:1;O2 3294993.25 4609104.5 2098026 4425242.5 2520845.75 3768080.5 2908561 2715878 3780839 1066160.5 1965009.875 1141009.875 3398055 2419642.25 2671058.75 2972172.75 5785039.5 3171464.75 5825701.5 4555593 5319238.5 3143050.75 3841387.75 3035824 6141658.5 4197560.5 SM 33:1;O2 6544380.5 10951517 2993487.25 9304238 6371225.5 10278902 4913870 6245680.5 7039985 7527716 12790556 7774466.5 19062722 10855679 14971524 13317175 24567646 6483125 15804262 11247438 12301385 5455647.5 8024595 7984430 12419452 10079370 SM 34:1;O2 83155136 94818120 72960080 82031488 64203496 121142712 72325144 78750848 85056104 34699504 75189696 44882416 65068540 55779636 69680040 65668380 85617376 60453692 107766320 118162992 101421672 87660880 85708728 86963464 130585160 86011928 SM 34:2;O2 22963182 13114127 12205204 19313412 10639555 18240820 15081738 13959400 24706330 9047429 14845261 12509993 11064896 13361749 16865026 7587916.5 15125416 13060515 14571524 21411880 15879273 13907783 11813747 19541216 19348298 21263170 SM 35:1;O2 725331.75 879119.625 631686.5625 723140.25 559304.25 925008.0625 623109.5 852565 807864 528105.875 900339.6875 666637.375 1052790.125 735699.1875 1272279 688034.5625 1709036.125 555596.875 948601.75 982810.3125 724139 668532.75 764023.625 862352.1875 1320309.25 881997.25 SM 36:1;O2 6086421.5 7587299 6199571 9843657 6210977.5 8199714 6689146.5 7387876 6509481.5 2605288.75 5621451.5 3897503.5 4591856 4251111.5 7016350.5 3204310.5 4296510 5192619.5 7344776 9613455 5368238.5 7086553.5 6331338.5 8617630 5850731.5 7456667.5 SM 36:2;O2 3958727.25 4531849 2190770.25 3116774.75 2683707.5 5033955 2818433.5 3438149.75 4422320 950026.75 1295388.875 1475084.5 1645479.5 1566684.125 2157352.5 1201459.75 2131443.75 2882633.25 3560671.25 6742372.5 2805887 2671523.5 3165847 4391317 4447990.5 3889038.25 SM 38:1;O2 3339413.75 2852587.5 2481943.75 4366819.5 2469360.5 3406862.5 3154338 3615803 3405901.75 1428553.875 1642103.375 2107059.25 2244197.75 4069174 2708830.25 1630240.5 2735486 2695939.5 3135267 4781479 2206077 2628287.75 3434250.25 5635110.5 3336171.75 4924286.5 SM 38:2;O2 1233360.5 1148286.25 1032987.063 1132013.875 1063438.875 1280318.75 1307005.625 1618570.75 1141895 622080.8125 808324.375 691640.625 1047329.563 1309428.75 1440701 546289.625 1209650.625 992605.8125 1047604.188 1277078.75 1001041 1198918.375 1301530.125 2342986.25 1337083.75 1569292.75 SM 39:1;O2 1493713.125 696795.375 256028.2188 1858139.375 478266.3125 718466 531040.125 612350.25 1374278 996784.75 956970.875 1037580.563 1011956.688 1783345.125 2094592.5 897444.3125 1481304.25 574562.125 952805.0625 987936.5 664388.875 548731.75 622519.375 1006820.938 1292537.875 895129.5625 SM 40:1;O2 20135018 9498838 5314420.5 27179234 5831222.5 11327654 8115781.5 9697549 19447084 7859871 8498267 12155559 7978864.5 19764924 13336737 5716764.5 9036192 7460887.5 8651252 20488036 7328041.5 6806420 10556940 16138402 11297051 14390678 SM 40:2;O2 6648731.5 3423356.75 2893796.5 4257601.5 2910488 4616068.5 3842661 3664006 6096954 2380575 4649283.5 4159692.75 4802994.5 5158118.5 7514770.5 2961179 6229425.5 3134858.25 2869180.75 6383545.5 3125471 3627572.75 3728220.75 8956635 5787766.5 4099057 SM 41:1;O2 1955927.375 1740776 685280.8125 3429799 1076099.625 2315222.75 981453.3125 1249385.75 2088920.25 2293770.25 3109627 2588599.5 3403508 2947127.25 4592343.5 2030427.25 3501127.5 1064112.125 1735954.375 3273134.75 1584440.875 1062704.125 1394840.5 2220239.75 2024256.125 2381613.75 SM 42:3;O2 12854061 8713178 6445259.5 12219875 5403755.5 8012575.5 6340102.5 6715436.5 14319468 4455304.5 8420544 6172677.5 7920693 6743995 12514420 5237372.5 7128875 6698364 7826797.5 11094611 6410526 7184121 6593498 10761775 11255547 8742199 Spisulosine 0 0 0 0 612369.0625 832676.8125 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1187316.75 1366548.75 668918.6875 0 Stearamide 18630220 17536310 9349581 9784169 54996536 63261532 10946272 10375499 20248002 14663012 13350151 13097560 10111885 9593333 9658816 9338548 9578545 12743994 11690574 12200889 10069442 9344933 62638256 70810696 64297184 9713692 Tetrapentylammonium 15727537 11213998 0 0 103910.3516 255889.9531 0 0 13668683 6477620.5 6728494 6169575.5 0 0 0 0 0 6925615 3226938 4902596 0 0 260914.9688 297917.8438 89040.67969 0 Tremetone 146417.6406 163387.5 179181.8281 140617.5469 120610.7031 165421.4688 149072.625 177660.4688 137324.1094 108123.1641 141307.25 106063.1641 135948.5469 117340.5781 129317.25 122788.7891 206633.7656 121602.3828 106500.1016 95921.04688 273392.7813 273520.0313 163838.875 149876.5938 135576.4375 168812.875 Tributyl phosphate 1632328.75 4382820.5 1459542.375 3995316.5 2021036.25 3819368.5 801495.375 2391507 4075738.75 2963584.5 2978758.5 3198316 867608.875 2365442 2528418.5 545119.1875 6898526.5 550473 722202.6875 1250571 1233673.875 3554533.25 1871005 2451769.5 1088181.75 1960527.125 Tridecylic acid 270439.5313 256343.1406 342210.5 306413.0938 358011.6563 180744.0938 267640.6563 190401.4219 259833.0313 188590.6563 158069.4531 151410.875 188010.25 161329.2188 212813.3906 148348.5469 191323.4688 293663.6563 325453.9688 160032.1406 306970.3125 235146.9219 294144.875 159305.7188 314106.9063 204289.6406 Tridemorph 2666974.75 2287111 596145.75 618993.4375 29516126 35443292 756743.375 722960.1875 2598246.25 1676210.125 1821794.375 1771137.75 622403.3125 564250.6875 679824.5 399968.8438 626498.5 2545557 1240752.75 1283645.25 581974.5 619167.5 35811228 38775888 35927540 681536.375 Xestoaminol C 211123.1406 176294.8906 285649.25 439393.3438 44304.00391 80715.96875 137286.9688 132012.4375 86931.90625 215512.5625 370932.7188 126404.6953 147278.6563 373494.9375 80000.55469 84684.84375 77834.82813 169150.5938 128285.0313 46696.76172 99387.48438 310556.1563 424645.1563 99277.0625 101145.9766 84975.67969 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID [SP amino_dimethyl(18:0)] 2-amino-14_16-dimethyloctadecan-3-ol 8.803661804 314.341453 52931500 0 Minabeolide-2 11.78953481 467.2788154 52926104 0 N-(2-hydroxyundecanoyl)-phytosphingosine 15.69313036 502.4459358 52929116 0 MG(0:0/22:2(13Z_16Z)/0:0) 12.85085148 411.347177 10225211 0 N-(2-hydroxyoctadecanoyl)-sphinganine 17.70826499 584.5609637 6436482 0 di-n-Undecylamine 10.69562282 326.3780329 25203268 0 1-Dodecanoyl-sn-glycerol 5.666430697 275.2217073 5283595 C13854 1-O-Octadec-9-enyl glycerol 11.67141027 343.3204397 52929565 C13860 N-(2-hydroxyeicosanoyl)-sphinganine 19.31215324 612.5920972 52922220 0 FA oxo(15:0) 5.808738282 257.2110733 0 PS(P-20:0/22:2(13Z_16Z)) 17.62012173 856.641915 0 CTAB 7.69298739 284.331059 52929643 C11275 FA oxo(14:1) cyclopentanebutanoic acid 6.006126101 239.1640748 5367327 0 Octadecadienal 9.415642124 265.2524051 52922903 0 [PC(22:6/22:6)] 1_2-di-(4Z_7Z_10Z_13Z_16Z_19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine 15.09352521 878.5700393 52922113 C00157 Glucosylceramide 20.42591939 812.6967384 65146 C01190 Tris(butoxyethyl)phosphate 6.144608094 399.2501999 5312923 C14446 FA oxo(21:0) 20.68511969 341.3045795 0 N-(2-hydroxydocosanoyl)-sphinganine 20.31478501 640.6233729 52929659 0 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol 17.03293536 603.5344469 53481048 0 anhydroretinol 9.126907384 269.2260731 11953816 0 N-(2-hydroxynonadecanoyl)-phytosphingosine 20.68211686 614.5713978 14035030 0 Glucosylceramide (d18:1/16:0) 14.98014037 700.5725321 10373084 C01190 Glucosylceramide (d18:1/22:0) 19.53395714 784.6657789 53480650 C01190 [SP hydroxy(16:0)] N-(hexadecanoyl)-4S-hydroxysphinganine 16.13842311 556.5294049 0 10_11-Dihydro-12R-hydroxy-leukotriene E4 14.06262512 457.2490455 24779468 0 [PC(18:3)] 5.577303191 518.3237439 5283992 0 [ST Oxo(2:0)] 3-Oxochola-4_6-dien-24-oic Acid 13.09663549 371.2583828 10854909 0 PC(16:0/9:0(CHO)) 7.41714197 650.4384816 0 (9S_10S)-10-Hydroxy-9-(phosphonooxy)octadecanoate 3.549717651 397.2344623 52926300 C15989 [FA (16:2)] N-hexadecyl-ethanolamine 11.03974956 300.2895562 24779420 C16512 1-eicosanoyl-(1-cyano-2-methylprop-2-en-1-ol) 16.72485992 392.3518101 52926151 0 PC(o-22:0/20:4(8Z_11Z_14Z_17Z)) 20.40127023 852.6835436 9939965 0 N-(2-hydroxyicosanoyl)-phytosphingosine 20.00969344 628.586877 20057357 0 Glucosylceramide (d18:1/24:1(15Z)) 19.71042467 810.6815522 52922703 C01190 N-(5-hydroxy-pentyl)-5Z_8Z_11Z_14Z-eicosatetraenoyl amine 15.34616072 390.3360708 0 Himbacine 10.14020901 346.2737352 24779573 C10598 [ST (3:0)] cholest-5Z_7Z_24-trien-3beta-ol 12.66948869 383.3303578 53480773 C05107 acyl phosphatidylglycerol (n-C12:0) 15.41720804 793.5589008 497299 0 9_12-Hexadecadienoylcarnitine 8.736562815 396.3108754 52923972 0 haematoporphyrin IX 4.310129979 599.2861062 52931177 0 3_5_7-Trimethyl-2E_4E_6E_8E-undecatetraene 3.795549114 191.1793506 24779046 0 N_N-Dimethylsphing-4-enine 9.854607024 328.3205033 9894945 C13914 N-(2-hydroxyoctadecanoyl)-phytosphingosine 20.21918444 600.5558397 5283568 0 SM(d18:0/24:1(15Z)) 19.86913971 815.6998915 78673 C00550 8-hydroxy-13Z-octadecene-9_11-diynoic acid 4.954705071 291.1954725 5283296 0 [FA (18:2)] 3Z_13Z-octadecadien-1-ol 10.35128594 267.2681445 52931215 0 SM(d18:1/24:1(15Z)) 18.70971502 813.6841251 C00550 ubiquinol-1 4.937263118 253.1434754 0 Hexadecenal 8.889771492 239.2367644 C06123 N-(2-hydroxy-docosanoyl)-pentadecasphing-4-enine-1-phosphoethanolamine 13.32573324 719.569617 53480683 0 [ST] (5Z_7E)-9_10-seco-5_7_10(19)-cholestatriene 13.07242054 369.3514655 52929743 0 SP (4:0) 7.638095959 278.2478567 5283369 0 FA (14:2) tetradecadienal 3.910856319 209.1899666 24779307 0 3Z_6Z_9Z-Tricosatriene 10.90261871 319.3356216 6427110 0 4_8-Dimethyl-1_3E_7-nonatriene 3.940299569 151.1479362 0 (1R_4S)-fenchan-2-one 3.953444142 153.1272342 460602 0 4-8dimethylnonanoylcarnitine 5.462087875 330.2638514 6435901 0 [FA hydroxy(20:4)] eicosatetraenoyl amine 9.3975413 320.2579544 52923904 0 Estradiol-17-phenylpropionate 11.03354193 405.2431441 52929239 C14645 3-Dimethylallyl-4-hydroxymandelic acid 3.433899091 237.1121775 443851 C12457 [SP hydroxy_hydroxy_methyl(10:2/2:0)] 6R-(8-hydroxydecyl)-2R-(hydroxymethyl)-piperidin-3R-ol 4.080352694 288.253306 42608371 0 [SP] (3'-sulfo)Galbeta-Cer(d18:0/2-OH-18:0) 16.50031345 824.5560127 24779580 0 [PI(18:1)] 1-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol) 6.021145679 599.3183228 0 Dihydroceramide 4.169241869 330.30016 16755624 C12126 [SP (3:0)] sphinga-4E_8E_10E-trienine 9.244357103 296.2581844 42608349 0 Falcarindiol 11.75189143 261.1847939 5281148 C08449 all-trans-13_14-Dihydroretinol 7.557413442 289.2523982 446798 C15492 5beta-cholestan-3alpha_4alpha_11beta_12beta_21-pentol-3_21-disulphate 14.73997507 613.2713029 52931339 0 SM(d17:1/24:1(15Z)) 18.01509137 799.6681779 52931208 0 14:4(2E_4E_8E_10E)(6Me[S]_9Me_12Me[S]) 11.76433632 263.2004318 52921783 0 3_5_7-Trimethyl-2E_4E_6E_8E-decatetraene 11.79489841 177.1636272 14656044 0 FA oxo(19:0) 7.366786056 313.2735057 5312916 0 [FA (17:1)] 7-heptadecynoic acid 6.771004493 267.2316944 5312622 0 7_10_13_16-Docosatetraenoylethanolamine 13.64840722 376.3209466 5282273 C13829 Noladin Ether 13.20038276 365.304964 6483057 0 Sphinganine(d17:0)Ê 12.24500047 288.2895407 0 [SP methyl(2:0)] 9-methyl-sphinga-4E_8E-dienine 11.75967858 312.2895018 10913955 0 Antibiotic TA 10.22025248 624.4462626 9960754 C15756 N-(11Z_14Z-eicosadienoyl)-ethanolamine 13.76066881 352.3206969 5283444 0 [FA (17:3)] 8Z_11Z_14Z-heptadecatrienoic acid 5.974684693 265.216177 16061034 C16344 [FA methyl(18:0)] 9_10-methylene-9-octadecenoic acid 7.880412932 295.263036 12921 C08366 16alpha-Hydroxysteroid 7.41471451 293.2473975 439393 C01090 [SP dimethyl_amino(18:0/2:0)] 2S-dimethylaminooctadecane-1_3R-diol 15.3448527 330.3363795 42608375 0 3-Dehydro-2-deoxyecdysone 5.170475815 447.3106339 15251159 C16497 14'-apo-beta-Carotenal 11.74780543 311.2369155 5280992 C06734 2-Aminotetradecanoic acid 4.194018472 244.2270971 252477 0 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate 13.01696612 445.3668559 C04840 3-Ketosphingosine 10.05203563 298.2738338 9839212 C06121 4-Dodecylphenol 8.596813484 263.2367791 66030 C14245 alpha-Linolenoyl-EA 10.17643006 322.2737509 5282989 0 Altretamine 3.8388631 616.1762421 C00032 Arachidonoyl-EA 10.58945595 348.2894175 5281969 C11695 beta-Estradiol 11.74368666 273.1847332 5757 C00951 Burseran 3.311759531 387.1798964 442832 C10547 CAR 14:0 8.619273222 372.310311 53477791 0 CAR 14:1 7.636785146 370.2948197 22833575 0 CAR 16:0 6.184775256 400.3418065 5283571 C02990 CAR 16:1;OH 6.837354065 414.3216752 0 CAR 18:1 6.831782811 426.3570238 24778983 0 Cer 18:0;O2/16:0 17.57410757 540.5342576 23724633 0 Cer 18:0;O2/22:0 20.82009133 624.6286246 5716900 0 Cer 18:0;O2/24:0 21.23945155 652.6601347 6540 0 Cer 18:0;O2/24:0;O 20.88551603 668.6547271 4671 0 Cer 18:0;O3/13:0;O 17.24479031 530.4772917 0 Cer 18:0;O3/15:0;O 18.89967806 558.5085689 52929637 0 Cer 18:1;O2/16:0 16.93744622 538.5187317 5283405 C00195 Cer 18:1;O2/24:0 21.10213977 650.6440306 24779052 C00195 Cer 18:1;O2/24:1 20.7343601 648.6288078 5283601 C00195 Cer 33:0;O2 14.10927611 526.5188739 52931114 0 Cer 33:1;O2 16.19442798 524.5029618 14756407 0 Cer 35:0;O2 15.68819522 554.5502658 52931125 0 Cer 36:1;O2 18.51686011 566.5499452 52922819 0 Cer 40:1;O2 20.64125799 622.6127879 52926102 0 Cer 41:0;O2 21.0403655 638.6443232 56936133 0 Cer 41:1;O2 20.90672555 636.6287338 24779461 0 Cholestenone 13.12555476 385.3461695 91477 C00599 Coniferyl alcohol 6.87363871 181.0857266 1549095 C00590 DG 42:9 11.44065832 691.5304072 52931201 0 Docosanamide 13.014232 340.3570681 0 Eicosanoyl-EA 15.82067063 356.3520243 3787294 0 Erucicoyl-EA 12.37505493 382.3676098 24779082 0 GlcCer 14:1;O2(4E)/20:0;O 14.41234571 716.5671863 52931157 0 Hymenoflorin 3.045615671 281.1383394 442262 C09480 Linoleamide 8.448366636 280.2632586 46891763 0 LPC 12:0 3.169181901 440.2769198 442076 0 LPC 14:0 5.045138205 468.3080552 52923812 C04230 LPC 16:0 6.63949352 496.3393018 52924569 C04230 LPC 16:1(9Z)* 5.8154279 494.3241905 5283593 C04230 LPC 18:0 8.099796746 524.3703863 52924055 C04230 LPC 18:1 7.797034397 508.3758035 21672239 0 LPC 20:0 9.527043529 552.4015816 24779473 C04230 LPC 20:1 8.561375772 550.3860297 53480922 C04230 LPC 20:2 7.708555373 548.3704517 52924051 C04230 LPC 20:3 6.991552751 546.3547703 53480693 C04230 LPC 20:4 6.490043017 544.33904 C04230 LPC 22:0 10.83507359 580.4331494 5283592 C04230 LPC 22:5 7.066903194 570.3548924 53480473 C04230 LPC 24:0 12.13135871 608.4646376 25271603 C04230 LPC 24:1(15Z)* 10.97101614 606.4489942 439454 C04230 LPC P-18:1 or LPC O-18:2 8.732942479 510.3909309 2733532 C04317 LPE 16:0 6.345605199 454.2927981 90657394 0 LPE 20:0 7.345576346 510.3552914 52925131 0 LPE 20:2 5.609392182 506.3237766 52925140 0 LPE 22:0 8.804077411 538.3860041 52925144 0 LPE 22:1 7.885943013 536.3701746 53480940 0 Magnoshinin 3.173287132 415.2113635 52924053 C10658 Margaroyl-EA 12.73713586 314.3051206 14455158 0 MG 14:0 7.394064115 303.2528582 5282309 0 N-Acetyl-beta-glucosaminylamine 15.13089787 221.1132113 11803170 C01239 Oleamide 9.268468551 282.278941 0 PA 17:0/14:1* 11.6704071 650.4750545 53480968 0 PA 22:0/0:0* 14.19533046 495.3439699 52929512 0 PA 26:0 17.59715752 565.3860915 52929522 0 PA 30:3 10.80595707 615.401916 52928645 0 PA 34:0 21.1854544 677.510916 49837859 0 PA 36:0 21.49767456 705.5425444 24778881 0 PA 38:0 21.73698545 733.5742118 0 PA 40:1 21.82021024 759.589724 10236627 0 PA 40:3 9.320043909 755.5594164 5974 0 PA 42:1 22.03373908 787.6206691 52928834 0 PA 42:10 10.41088181 769.4809031 442896 0 PA 44:1 22.22359425 815.6524172 52928911 0 PA 44:6 16.56991718 805.5736724 53477801 0 PA O-28:0 18.88986394 579.4377489 53481047 0 PA O-30:0 19.95927005 607.4694638 24778484 0 PA O-32:0 20.68760107 635.5006532 21259872 0 PA O-34:0 21.09997426 663.5323104 25202880 0 PA P-28:0 or PA O-28:1 17.90559726 577.4223936 0 PA P-30:0 or PA O-30:1 19.36990487 605.4534355 656773 0 PA P-30:1 or PA O-30:2 18.43704776 603.4376988 31292 0 PA P-32:1 or PA O-32:2 19.77965567 631.4692398 52924541 0 PA P-34:0 or PA O-34:1 20.86445972 661.5164496 52929568 0 PA P-34:1 or PA O-34:2 20.54629569 659.5006117 24778618 0 PA P-34:2 or PA O-34:3 20.14693564 657.4852413 52929663 C15647 PA P-34:3 or PA O-34:4 19.56350537 655.4693461 52929574 0 PA P-34:4 or PA O-34:5 18.71198288 653.4536936 52929670 0 PC 18:2 6.315479549 520.3393319 24779467 0 PC 22:1 9.812317223 578.4176782 5283414 0 PC 24:0 10.5495402 622.4434987 0 PC 28:0 12.92934203 678.5065985 52929314 0 PC 30:0 14.01858005 706.5379464 52926266 0 PC 30:1 13.34991163 704.5221066 24778825 0 PC 30:2 12.63019995 702.5074996 24778525 0 PC 32:0 15.29155588 734.5694126 0 PC 32:1 14.60322318 732.5535529 24778634 C00157 PC 32:2 13.81215912 730.537833 24778510 0 PC 32:3 13.17421853 728.5224238 5282993 0 PC 34:0 16.74746232 762.6012711 52931133 0 PC 34:1 15.95446505 760.5850538 52926144 0 PC 34:2 15.12130949 758.5694592 52931143 0 PC 34:3 14.41324302 756.5536442 52923147 0 PC 34:4 14.03512048 754.5379489 5283575 0 PC 36:0 18.20504853 790.6318649 52923956 0 PC 36:1 17.43889592 788.6161973 32518 0 PC 36:2 16.60180993 786.6006979 460604 0 PC 36:3 15.71595964 784.5844945 10532409 0 PC 36:4 15.42813012 782.5692638 52923942 0 PC 36:5 14.63789456 780.5533736 C00157 PC 38:1 18.84981191 816.6474892 52924379 0 PC 38:2 17.95508626 814.6318435 24779134 0 PC 38:4 16.92093001 810.6003753 122121 0 PC 38:5 15.99921343 808.5846223 53477677 0 PC 40:1 20.15465999 844.6787649 0 PC 40:2 19.64480637 842.6629523 52924601 0 PC 40:3 18.76186012 840.6479842 5283564 C00157 PC 40:4 18.5073657 838.63176 5281825 0 PC 40:5 17.54654836 836.6162777 0 PC 40:7 15.84758068 832.5847008 52926184 0 PC 40:8 15.00289084 830.5689415 24778901 C00157 PC 40:9 14.37918992 828.5536153 0 PC 42:1 20.792871 872.7101714 24779275 0 PC 42:11 14.37177158 852.5534849 9925886 C00157 PC 42:2 20.51582806 870.6943751 53481049 0 PC 42:4 19.88258632 866.6630606 5283572 0 PC 42:5 18.77616102 864.6478006 24778719 0 PC 42:7 17.22413973 860.6160259 24779415 0 PC 42:8 16.31305539 858.601352 46907874 0 PC 42:9 15.59739058 856.5847799 24779405 0 PC O-20:0 10.11663438 538.4227267 24779416 0 PC O-32:0 16.2569414 720.589969 11146967 0 PC O-34:0 17.80895701 748.6206985 52929567 0 PC P-22:3 or PC O-22:4 11.41601033 566.4535184 52925997 0 PC P-32:0 or PC O-32:1 15.53861022 718.5738197 53479161 0 PC P-34:0 or PC O-34:1 16.87502149 746.6056321 24779476 0 PC P-34:1 16.09441282 744.5907051 52923934 0 PC P-36:0 or PC O-36:1 18.50644643 774.6367136 5283577 0 PC P-36:1 or PC O-36:2 17.62583323 772.6218775 52931112 0 PC P-36:3 or PC O-36:4 16.36181509 768.5905635 52931115 0 PC P-36:4 or PC O-36:5 16.24314355 766.5741394 53480747 0 PC P-38:0 or PC O-38:1 19.86821519 802.6680389 52923269 0 PC P-38:1 or PC O-38:2 19.25624737 800.6525785 9543939 0 PC P-38:2 or PC O-38:3 18.32464501 798.6368838 53480477 0 PC P-38:4 or PC O-38:5 16.88969887 794.6054495 0 PC P-40:0 or PC O-40:1 20.61070361 830.699556 76468 0 PC P-40:1 or PC O-40:2 20.27144631 828.6836339 53480691 C00157 PC P-40:2 or PC O-40:3 19.70215598 826.6680597 0 PC P-40:3 or PC O-40:4 19.48677959 824.6533261 52931147 0 PC P-42:4 or PC O-42:5 19.66609123 850.667726 0 PE 40:6 17.26646236 792.5534345 129657 0 PE 40:7 16.31857369 790.5380709 0 PE 42:3 18.03087644 826.631435 6468 0 PE 42:4 17.68683865 824.6157604 52923760 0 PE 42:6 16.07149727 820.5847098 137938 0 Phencyclidine 3.01097885 244.205873 52928636 C07575 Phenylpyruvic acid 4.945971312 165.0545391 5283594 C00166 Phytosphingosine 7.368516721 318.3001163 53480717 C12144 Pleuromutilin 7.670115051 379.2473056 52929656 C09169 Prosopinine 5.278071649 314.2687688 442654 C10167 PS 17:1 3.557067108 510.2821891 24779481 0 PS 34:0 13.5110734 764.5431109 52924034 0 PS O-16:0/22:1(11Z)* 14.12100357 804.6111736 25201819 0 PS O-18:0 5.442571031 512.3344887 0 PS P-29:0 or PS O-29:1 8.864118313 678.4699525 24778870 0 PS P-36:0 or PS O-36:1 12.89926041 776.5798965 52926302 0 PS P-36:1 or PS O-36:2 12.20889518 774.5637481 5287678 0 PS P-38:1 or PS O-38:2 13.27879242 802.595392 25201756 0 PS P-38:2 or PS O-38:3 12.8584385 800.5793986 0 PS P-40:2 or PS O-40:3 16.14152187 828.6110154 440507 0 PS P-42:5 or PS O-42:6 13.38129717 850.595272 52926101 0 Retinal 10.98430688 285.2211277 638015 C00376 Retinol 11.81936829 287.2368531 445354 C00473 SM 18:0;O2/16:0 14.4909624 705.5903635 52929605 0 SM 18:1;O2/24:0 22.05694667 816.7074492 5282282 0 SM 18:2;O2/22:1 16.3553683 783.6373803 52931199 0 SM 32:1;O2 12.78498867 675.5433219 24779084 0 SM 33:1;O2 13.30636118 689.5590106 52931137 0 SM 34:1;O2 13.94334185 703.5745953 5283387 0 SM 34:2;O2 13.2037135 701.5589667 14656047 0 SM 35:1;O2 14.61967262 717.5898647 52924057 0 SM 36:1;O2 15.30339145 731.6057038 24779479 C00550 SM 36:2;O2 14.56397256 729.5902131 24778764 0 SM 38:1;O2 16.83278497 759.6374582 440558 C00550 SM 38:2;O2 16.01567852 757.6222163 52923768 0 SM 39:1;O2 17.81539805 773.6528943 52931189 0 SM 40:1;O2 18.46561837 787.6685612 24779628 C00550 SM 40:2;O2 17.21679576 785.6529335 10062076 0 SM 41:1;O2 19.28404318 801.6841692 52931211 0 SM 42:3;O2 17.85425284 811.668533 997 0 Spisulosine 7.207271678 286.3103093 52926182 0 Stearamide 10.07953651 284.2946507 C13846 Tetrapentylammonium 7.814275427 298.3466411 17249 C13815 Tremetone 4.888973435 203.106606 24779393 C08992 Tributyl phosphate 5.847167103 267.1718095 31357 C14439 Tridecylic acid 3.8319482 229.1796756 52923890 0 Tridemorph 10.91002291 298.3102592 52926105 C11285 Xestoaminol C 3.762556189 230.2478231 68577 0 METABOLITES_END #END