#METABOLOMICS WORKBENCH neo_009_20150909_9229471_mwtab.txt DATATRACK_ID:360 STUDY_ID:ST000241 ANALYSIS_ID:AN000374 PROJECT_ID:PR000194 VERSION 1 CREATED_ON 2016-09-17 #PROJECT PR:PROJECT_TITLE Cyclobutene- and cyclobutane-functionalized fatty acids as novel biochemical PR:PROJECT_TITLE of structure and function in HepG2 cells PR:PROJECT_TYPE Lipidomics PR:PROJECT_SUMMARY Five analogues of OA (18:1cis9) or elaidic acid (18:1trans9) replacing the PR:PROJECT_SUMMARY with a four-membered carbocycle were evaluated in HepG2 cells, which are PR:PROJECT_SUMMARY models for hepatocytes. In order to assess whether or not the novel analogues PR:PROJECT_SUMMARY incorporated into complex lipids, cells were treated with compond and then PR:PROJECT_SUMMARY extracted. Fourier Transform Ion Cyclotron Resonance Mass Spectrometry PR:PROJECT_SUMMARY was employed for the analysis of complex lipids. Data processing involved mass PR:PROJECT_SUMMARY chromatographic peak detection and deconvolution, isotopic peaks grouping, PR:PROJECT_SUMMARY and peak alignment. Significantly altered metabolites were defined by a fold PR:PROJECT_SUMMARY (FC) >2 and p<0.05. Principal component analysis (PCA) and hierarchical PR:PROJECT_SUMMARY analysis (HCA) of signature metabolites altered in compounds treated cells PR:PROJECT_SUMMARY to control were performed in the Metaboanalyst web portal PR:INSTITUTE University of Nebraska-Lincoln PR:DEPARTMENT Biochemistry PR:LABORATORY DiRusso Black FATTT Lab PR:LAST_NAME DiRusso PR:FIRST_NAME Concetta PR:ADDRESS Department of Biochemistry, University of Nebraska-Lincoln, N241 Beadle Center PR:ADDRESS Vine St. PR:EMAIL cdirusso2@unl.edu PR:PHONE 402-472-6504 or 402-613-9293 PR:FUNDING_SOURCE NIH #STUDY ST:STUDY_TITLE Cyclobutene- and cyclobutane-functionalized fatty acids as novel biochemical ST:STUDY_TITLE of structure and function in HepG2 cells ST:STUDY_TYPE Lipid analysis novel C18 fatty acid anologues in complex lipids ST:STUDY_SUMMARY Human hepatoma HepG2 cells (American Type Culture Collection; HB-8065) were ST:STUDY_SUMMARY in 75 ml tissue cell culture flasks in Eagle's minimal essential medium (EMEM) ST:STUDY_SUMMARY with 10% fetal bovine serum at 37°C in a humidified atmosphere with 5% CO2. ST:STUDY_SUMMARY treatment with fatty acids or analogues, the cells were seeded at a density of ST:STUDY_SUMMARY × 106 cells in a T25-cm2 flask for 24 h. Each FA or analogue was added to the ST:STUDY_SUMMARY medium as a fatty acid-bovine serum albumin (BSA) complex (2.5:1, FA:BSA) to ST:STUDY_SUMMARY the desired final concentration. The controls in these experiments were HepG2 ST:STUDY_SUMMARY with BSA alone. After 24 h treatment, the media was collected, cells were ST:STUDY_SUMMARY twice with PBS and cells were harvested for analysis. To each cell suspension ST:STUDY_SUMMARY to lipid extraction a standard mixture of 25 µg C15:0 PE, C17:0 PC and C71:1 ST:STUDY_SUMMARY was added as standards. Extraction of lipids was performed according to the ST:STUDY_SUMMARY method. For metabolomics analysis, the lipid extracts were resuspended in ST:STUDY_SUMMARY 2:1 (v/v).All analyses were carried out using an Agilent 1200 Series HPLC, ACE ST:STUDY_SUMMARY C8-300 column (2.1 x 100 mm) and linear gradient elution at a flow rate of 0.1 ST:STUDY_SUMMARY Mobile phase A and B consisted of 0.1% formic acid; 10 mM ammonium acetate in ST:STUDY_SUMMARY and 0.1% formic acid; 10 mM ammonium acetate in ACN/isopropanol (50/50; v/v), ST:STUDY_SUMMARY The injection volume was 4 µL. Separation of metabolites was achieved at the ST:STUDY_SUMMARY gradient: T=0 min: 30% B; T=1 min: 30% B; T=25 min: 100% B; T=45 min: 100% B; ST:STUDY_SUMMARY min: 30% B; and T=60 min: 30% B (re-equilibration). The HPLC system was ST:STUDY_SUMMARY coupled to a Bruker Soalrix 70 Hybrid FTMS instrument equipped with ST:STUDY_SUMMARY ionization source (ESI) (Bruker Daltonics). The system was controlled by HyStar ST:STUDY_SUMMARY software. MS data was collected with resolving power of 78,000 (at m/z 400) in ST:STUDY_SUMMARY or negative mode under following conditions: a capillary voltage of (+/-) 4,500 ST:STUDY_SUMMARY and an end plate offset of -500 V. The dry temperature was set at 180°C. Dry ST:STUDY_SUMMARY flow was maintained 4 L/min. Acquisition range was 244-1,800 m/z with 0.2 s ion ST:STUDY_SUMMARY time. LC-MS data was converted into mzXML format using CompassXport v. 3.0.6 ST:STUDY_SUMMARY processed by mzMine v.2.10 [25] or XCMS data analysis software. Data processing ST:STUDY_SUMMARY mass detection, chromatographic peak detection and deconvolution, isotopic ST:STUDY_SUMMARY grouping, normalization and peak alignment. Metabolite data were mean-centered ST:STUDY_SUMMARY unit-variance scaled to remove the offsets and adjust the importance of high ST:STUDY_SUMMARY low abundance metabolites to an equal level. Significantly altered metabolites ST:STUDY_SUMMARY defined by a fold change (FC) >2 and p<0.05. Principal component analysis (PCA) ST:STUDY_SUMMARY hierarchical clustering analysis (HCA) of signature metabolites altered in ST:STUDY_SUMMARY treated cells compared to control were performed in the Metaboanalyst web ST:STUDY_SUMMARY (www.metaboanalyst.ca). ST:INSTITUTE University of Nebraska - Lincoln ST:DEPARTMENT Biochemistry ST:LABORATORY DiRusso Black FATTT Lab ST:LAST_NAME DiRusso ST:FIRST_NAME Concetta ST:ADDRESS Department of Biochemistry, University of Nebraska-Lincoln, N241 Beadle Center ST:ADDRESS Vine St. ST:EMAIL cdirusso2@unl.edu ST:PHONE 402-472-6504 or 402-613-9293 ST:NUM_GROUPS 8 ST:TOTAL_SUBJECTS 24+24=48 ST:STUDY_COMMENTS 8 groups in triplicate ran in both negative and positive mode #SUBJECT SU:SUBJECT_TYPE Human cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:CELL_BIOSOURCE_OR_SUPPLIER ATCC SU:CELL_STRAIN_DETAILS HepG2 SU:SUBJECT_COMMENTS NA SU:CELL_PRIMARY_IMMORTALIZED Immortalized SU:CELL_PASSAGE_NUMBER NA SU:CELL_COUNTS NA #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - Control1 Concentration (uM):0 | Treatment_compound:BSA Sample_Data=BSA SUBJECT_SAMPLE_FACTORS - Control2 Concentration (uM):0 | Treatment_compound:BSA Sample_Data=BSA SUBJECT_SAMPLE_FACTORS - Control3 Concentration (uM):0 | Treatment_compound:BSA Sample_Data=BSA SUBJECT_SAMPLE_FACTORS - FAC1 Concentration (uM):500 | Treatment_compound:CB-cis Sample_Data=CB-cis, cis (1S*,4R*)-4-octyl-2-cyclobutene-1-octanoic acid SUBJECT_SAMPLE_FACTORS - FAC2 Concentration (uM):500 | Treatment_compound:CB-cis Sample_Data=CB-cis, cis (1S*,4R*)-4-octyl-2-cyclobutene-1-octanoic acid SUBJECT_SAMPLE_FACTORS - FAC3 Concentration (uM):500 | Treatment_compound:CB-cis Sample_Data=CB-cis, cis (1S*,4R*)-4-octyl-2-cyclobutene-1-octanoic acid SUBJECT_SAMPLE_FACTORS - FAT1 Concentration (uM):500 | Treatment_compound:CB-trans Sample_Data=CB-trans, trans (1R*,4R*)-4-octyl-2-cyclobutene-1-octanoic acid SUBJECT_SAMPLE_FACTORS - FAT2 Concentration (uM):500 | Treatment_compound:CB-trans Sample_Data=CB-trans, trans (1R*,4R*)-4-octyl-2-cyclobutene-1-octanoic acid SUBJECT_SAMPLE_FACTORS - FAT3 Concentration (uM):500 | Treatment_compound:CB-trans Sample_Data=CB-trans, trans (1R*,4R*)-4-octyl-2-cyclobutene-1-octanoic acid SUBJECT_SAMPLE_FACTORS - CKC1 Concentration (uM):500 | Treatment_compound:CK-cis Sample_Data=CK-cis, (1S*,3RS,4R*)-3-chloro-4-octyl-2-oxo cyclobutane-1-octanoic acid SUBJECT_SAMPLE_FACTORS - CKC2 Concentration (uM):500 | Treatment_compound:CK-cis Sample_Data=CK-cis, (1S*,3RS,4R*)-3-chloro-4-octyl-2-oxo cyclobutane-1-octanoic acid SUBJECT_SAMPLE_FACTORS - CKC3 Concentration (uM):500 | Treatment_compound:CK-cis Sample_Data=CK-cis, (1S*,3RS,4R*)-3-chloro-4-octyl-2-oxo cyclobutane-1-octanoic acid SUBJECT_SAMPLE_FACTORS - CKT1 Concentration (uM):500 | Treatment_compound:CK-trans Sample_Data=CK-trans, (1R*,3RS,4R*)-3-chloro-4-octyl-2-oxo cyclobutane-1-octanoic acid SUBJECT_SAMPLE_FACTORS - CKT2 Concentration (uM):500 | Treatment_compound:CK-trans Sample_Data=CK-trans, (1R*,3RS,4R*)-3-chloro-4-octyl-2-oxo cyclobutane-1-octanoic acid SUBJECT_SAMPLE_FACTORS - CKT3 Concentration (uM):500 | Treatment_compound:CK-trans Sample_Data=CK-trans, (1R*,3RS,4R*)-3-chloro-4-octyl-2-oxo cyclobutane-1-octanoic acid SUBJECT_SAMPLE_FACTORS - KC1 Concentration (uM):500 | Treatment_compound:K-cis Sample_Data=K-cis, cis-(1S*,4R*)- 4-octyl-2-oxocyclobutane-1-octanoic acid SUBJECT_SAMPLE_FACTORS - KC2 Concentration (uM):500 | Treatment_compound:K-cis Sample_Data=K-cis, cis-(1S*,4R*)- 4-octyl-2-oxocyclobutane-1-octanoic acid SUBJECT_SAMPLE_FACTORS - KC3 Concentration (uM):500 | Treatment_compound:K-cis Sample_Data=K-cis, cis-(1S*,4R*)- 4-octyl-2-oxocyclobutane-1-octanoic acid SUBJECT_SAMPLE_FACTORS - OA1 Concentration (uM):500 | Treatment_compound:Oleic acid Sample_Data=Oleic acid SUBJECT_SAMPLE_FACTORS - OA2 Concentration (uM):500 | Treatment_compound:Oleic acid Sample_Data=Oleic acid SUBJECT_SAMPLE_FACTORS - OA3 Concentration (uM):500 | Treatment_compound:Oleic acid Sample_Data=Oleic acid SUBJECT_SAMPLE_FACTORS - PA1 Concentration (uM):500 | Treatment_compound:Palmitic acid Sample_Data=Palmitic acid SUBJECT_SAMPLE_FACTORS - PA2 Concentration (uM):500 | Treatment_compound:Palmitic acid Sample_Data=Palmitic acid SUBJECT_SAMPLE_FACTORS - PA3 Concentration (uM):500 | Treatment_compound:Palmitic acid Sample_Data=Palmitic acid #COLLECTION CO:COLLECTION_SUMMARY - #TREATMENT TR:TREATMENT_SUMMARY Cells treated 24hr with 500 µM Fa, analogue or BSA control. Harvested and TR:TREATMENT_SUMMARY extracted and then resolved using Fourier Transform Ion Cyclotron Resonance TR:TREATMENT_SUMMARY Spectrometry (FTICR-MS) s TR:TREATMENT_PROTOCOL_ID CBC_treatment TR:TREATMENT_PROTOCOL_FILENAME See_Comments TR:TREATMENT_PROTOCOL_COMMENTS Human hepatoma HepG2 cells (American Type Culture Collection; HB-8065) were TR:TREATMENT_PROTOCOL_COMMENTS in 75 ml tissue cell culture flasks in Eagle's minimal essential medium (EMEM) TR:TREATMENT_PROTOCOL_COMMENTS with 10% fetal bovine serum at 37°C in a humidified atmosphere with 5% CO2. TR:TREATMENT_PROTOCOL_COMMENTS treatment with fatty acids or analogues, the cells were seeded at a density of TR:TREATMENT_PROTOCOL_COMMENTS × 106 cells in a T25-cm2 flask for 24 h. Each FA or analogue was added to the TR:TREATMENT_PROTOCOL_COMMENTS medium as a fatty acid-bovine serum albumin (BSA) complex (2.5:1, FA:BSA) to TR:TREATMENT_PROTOCOL_COMMENTS 500µM final concentration. The controls in these experiments were HepG2 cells TR:TREATMENT_PROTOCOL_COMMENTS BSA alone. After 24 h treatment, the media was collected, cells were rinsed TR:TREATMENT_PROTOCOL_COMMENTS with PBS and cells were harvested for complex lipid analysis. TR:TREATMENT_COMPOUND Fatty acid/BSA TR:TREATMENT_DOSE 500 µM (fatty acid) TR:TREATMENT_DOSEDURATION 24 hr TR:TREATMENT_VEHICLE PBS TR:CELL_GROWTH_CONTAINER 75 ml tissue cell culture flasks TR:CELL_MEDIA Eagle's minimal essential medium (EMEM) augmented with 10% fetal bovine serum TR:CELL_ENVIR_COND 37°C in a humidified atmosphere with 5% CO2 TR:CELL_HARVESTING Typsinize and scrape TR:CELL_MEDIA_LASTCHANGED 24 hr #SAMPLEPREP SP:SAMPLEPREP_SUMMARY - SP:SAMPLEPREP_PROTOCOL_COMMENTS For metabolomics analysis, the lipid extracts were resuspended in SP:SAMPLEPREP_PROTOCOL_COMMENTS 2:1 (v/v).All analyses were carried out using an Agilent 1200 Series HPLC, ACE SP:SAMPLEPREP_PROTOCOL_COMMENTS C8-300 column (2.1 x 100 mm) and linear gradient elution at a flow rate of 0.1 SP:SAMPLEPREP_PROTOCOL_COMMENTS Mobile phase A and B consisted of 0.1% formic acid; 10 mM ammonium acetate in SP:SAMPLEPREP_PROTOCOL_COMMENTS and 0.1% formic acid; 10 mM ammonium acetate in ACN/isopropanol (50/50; v/v), SP:SAMPLEPREP_PROTOCOL_COMMENTS The injection volume was 4 µL. Separation of metabolites was achieved at the SP:SAMPLEPREP_PROTOCOL_COMMENTS gradient: T=0 min: 30% B; T=1 min: 30% B; T=25 min: 100% B; T=45 min: 100% B; SP:SAMPLEPREP_PROTOCOL_COMMENTS min: 30% B; and T=60 min: 30% B (re-equilibration). The HPLC system was SP:SAMPLEPREP_PROTOCOL_COMMENTS coupled to a Bruker Soalrix 70 Hybrid FTMS instrument equipped with SP:SAMPLEPREP_PROTOCOL_COMMENTS ionization source (ESI) (Bruker Daltonics). The system was controlled by HyStar SP:SAMPLEPREP_PROTOCOL_COMMENTS software. MS data was collected with resolving power of 78,000 (at m/z 400) in SP:SAMPLEPREP_PROTOCOL_COMMENTS or negative mode under following conditions: a capillary voltage of (+/-) 4,500 SP:SAMPLEPREP_PROTOCOL_COMMENTS and an end plate offset of -500 V. The dry temperature was set at 180°C. Dry SP:SAMPLEPREP_PROTOCOL_COMMENTS flow was maintained 4 L/min. Acquisition range was 244-1,800 m/z with 0.2 s ion SP:SAMPLEPREP_PROTOCOL_COMMENTS time. LC-MS data was converted into mzXML format using CompassXport v. 3.0.6 SP:SAMPLEPREP_PROTOCOL_COMMENTS processed by mzMine v.2.10 [25] or XCMS data analysis software. Data processing SP:SAMPLEPREP_PROTOCOL_COMMENTS mass detection, chromatographic peak detection and deconvolution, isotopic SP:SAMPLEPREP_PROTOCOL_COMMENTS grouping, normalization and peak alignment. SP:EXTRACTION_METHOD Folche Lipid Extraction: Folch J, Lees M, Sloane-Stanley GH. A simple method SP:EXTRACTION_METHOD the isolation and purification of total lipids from animal tissues. J biol SP:EXTRACTION_METHOD 1957;226:497-509. SP:SAMPLE_SPIKING 25 µg C15:0 PE, C17:0 PC and C71:1 TAG added to 2 X 10e6 cells prior to lipid SP:CELL_TYPE HepG2 #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 1200 CH:COLUMN_NAME ACE 5 C8-300 (100 x 2.1mm) CH:METHODS_FILENAME jac8lipidneg.m CH:CHROMATOGRAPHY_COMMENTS jalcms1lipneg.m CH:FLOW_RATE 0.1 mL/min CH:INTERNAL_STANDARD 25 g C15:0 PE, C17:0 PC and C71:1 TAG CH:SOLVENT_A 0.1% formic acid; 10 mM ammonium acetate in H2O CH:SOLVENT_B 0.1% formic acid; 10 mM ammonium acetate in ACN/isopropanol (50/50; v/v) CH:ANALYTICAL_TIME 60 min #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME DiRusso Black FATTT Lab AN:SOFTWARE_VERSION Compass solariXcontrol v1.5.0 103 (February 28, 2011) AN:DETECTOR_TYPE msDetector AN:DATA_FORMAT *.baf #MS MS:INSTRUMENT_NAME Bruker SolariX FT-ICR-MS MS:INSTRUMENT_TYPE FT-ICR-MS MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:DATAFORMAT *.d MS:MS_COMMENTS Results for unique - mode identifications with each fatty acid are available <a #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples Control1 Control2 Control3 FAC1 FAC2 FAC3 FAT1 FAT2 FAT3 CKC1 CKC2 CKC3 CKT1 CKT2 CKT3 KC1 KC2 KC3 OA1 OA2 OA3 PA1 PA2 PA3 Factors Concentration (uM):0 | Treatment_compound:BSA Concentration (uM):0 | Treatment_compound:BSA Concentration (uM):0 | Treatment_compound:BSA Concentration (uM):500 | Treatment_compound:CB-cis Concentration (uM):500 | Treatment_compound:CB-cis Concentration (uM):500 | Treatment_compound:CB-cis Concentration (uM):500 | Treatment_compound:CB-trans Concentration (uM):500 | Treatment_compound:CB-trans Concentration (uM):500 | Treatment_compound:CB-trans Concentration (uM):500 | Treatment_compound:CK-cis Concentration (uM):500 | Treatment_compound:CK-cis Concentration (uM):500 | Treatment_compound:CK-cis Concentration (uM):500 | Treatment_compound:CK-trans Concentration (uM):500 | Treatment_compound:CK-trans Concentration (uM):500 | Treatment_compound:CK-trans Concentration (uM):500 | Treatment_compound:K-cis Concentration (uM):500 | Treatment_compound:K-cis Concentration (uM):500 | Treatment_compound:K-cis Concentration (uM):500 | Treatment_compound:Oleic acid Concentration (uM):500 | Treatment_compound:Oleic acid Concentration (uM):500 | Treatment_compound:Oleic acid Concentration (uM):500 | Treatment_compound:Palmitic acid Concentration (uM):500 | Treatment_compound:Palmitic acid Concentration (uM):500 | Treatment_compound:Palmitic acid 12a-Hydroxy-3-oxocholadienic acid 41288.1300 97540.3500 240297.4600 305525.0500 265299.7600 470011.3800 431477.9100 621987.1000 687175.2800 266495.4900 337000.0700 380154.8900 437757.1500 19-Hydroxy-PGE2 1296130.5900 1979385.8200 1432133.2400 81816.5600 41798.8800 41107.1100 172465.5200 81787.5900 270130.6300 305479.4700 36033.5500 74448.8800 144103.5000 402349.5300 593942.0300 423521.3600 194179.1600 177707.0200 214192.8300 82958.7300 38495.8100 3a_16b-Dihydroxyandrostenone 1649190.3300 1866002.9800 1843183.4300 1316279.4000 1117213.5200 1352406.0400 36124.9700 Azythromycin 8182361.4700 9114699.2900 8232206.9500 6306724.0700 7526915.5900 7975867.6700 9572111.4900 9555027.7900 9124642.4400 16666549.6000 18522677.5000 21925802.4800 16266631.4200 17501059.2000 18303487.4100 23456727.6000 21645031.4000 26691465.3600 6169272.5700 5996248.8100 5453906.6100 12534911.7400 11427701.3400 14705589.0100 Canrenone 1611363.8600 1676535.5100 1599560.8600 456430.9800 314698.9300 576786.7500 49385.8500 157750.1200 53506.1700 450439.5600 338883.7300 401951.6400 116574.0600 174811.9100 280675.4400 367376.8100 451441.6500 384059.7800 248333.5300 133867.8700 83003.8000 249840.7300 263111.5000 198981.3600 DG(14:0/22:4(7Z_10Z_13Z_16Z)/0:0) 40249.2000 271983.7900 447219.2200 318919.3300 166017.0500 205807.2000 308673.1500 231244.3600 633507.8300 230829.1700 40744.6900 1137392.5300 1060810.5400 1258266.2700 DG(15:0/18:0/0:0) 720417.4500 1093520.6800 746405.8500 506649.8900 745800.8400 689906.9100 500298.7400 918399.5700 894291.7500 148048.8300 292003.3000 544013.2400 181758.6500 222766.9000 182591.0500 162685.1300 290405.4600 264106.2600 1472535.1800 1438022.0400 1858647.6800 210852.2000 255705.3800 378947.4800 DG(15:0/20:0/0:0) 909778.8200 1586759.4700 1715674.8700 1491915.0900 1887184.8600 2077707.1100 1673484.6000 1862862.1700 2114311.3500 672219.9100 989896.3700 1212767.1200 870418.7200 939330.9200 1525934.3200 1029725.7200 606281.3800 660795.8500 3159235.8500 2079939.5900 2793707.0600 649214.7700 722809.3600 576934.3500 DG(15:0/22:0/0:0) 1249152.4600 1171192.5500 1314901.8400 2403365.0500 2403019.2200 2967265.4400 1674359.3800 1799253.8700 2244462.4200 1015855.7400 1489506.2100 1656991.4800 1231515.2000 1330713.3900 1666160.9400 729853.1700 800435.2200 786670.5000 2464406.3000 2593221.6700 2920671.3000 471063.6000 709775.1700 644299.2100 DG(16:0/22:5(4Z_7Z_10Z_13Z_16Z)/0:0) 573783.3600 877937.3900 631946.7000 103091.8400 334742.0700 159959.5900 42376.7800 52388.2600 150907.7200 1430443.7600 1114816.6100 2199727.7400 1258909.9200 1922471.7700 1093123.9800 1087920.9800 1622900.6300 1490765.8900 1053386.9100 917379.2100 1134637.8900 2007815.9100 2223918.7700 2682272.7400 DG(18:0/22:6(4Z_7Z_10Z_13Z_16Z_19Z)/0:0) 98623.6800 211379.5400 129854.1000 100782.2500 186726.0500 71369.5400 81519.5000 179235.8300 222467.7000 54393.8600 44274.9700 4108310.8400 3665671.6500 4164324.1400 155245.1900 53901.4000 94130.0600 DG(22:2(13Z_16Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z)/0:0) 48714.4700 6051556.4400 4411439.4200 5242475.4300 3387620.9800 2841402.8200 3710965.4400 51557.9400 49873.8900 Eicosadienoic acid 2955920.3100 3105234.3400 3830700.5600 1933008.1000 2511092.9600 1829923.5200 38576.9700 36378.0200 40060.2700 Eicosapentaenoic acid 90857.0300 87887.1300 43645.7300 191064.9800 461004.7300 557691.8700 263001.0200 337365.7300 319534.6600 546551.0900 439768.8300 526370.1200 36498.5900 64829.1000 261900.3800 76166.8800 Finasteride 1457128.8300 1681184.5800 1320711.4400 468031.5200 845590.9300 470268.3800 976049.0000 1539640.4100 1126910.4200 1181184.7900 1525552.2600 1640395.1700 725064.7200 1204193.9300 1139086.3700 1234855.2200 1503749.3100 1591694.8900 11186052.8700 11599012.4700 11956469.5900 125291.5400 372398.8600 Gingerol 1361166.8100 1616589.7800 1713474.4000 189236.7700 152280.8700 257706.7800 304626.4300 316264.3100 466383.6600 824720.4800 811028.3100 1264097.2500 297791.7600 290109.6100 334289.2000 863381.0800 1116025.6100 1243186.6200 460979.6300 311646.3100 366057.7500 149444.2100 114482.1600 148949.6500 Isoacitretin 3382911.8300 3542158.2700 3500180.6900 858557.1600 890977.0600 1200167.9300 512929.6000 555572.3100 626019.5100 1352469.0200 942046.2500 1519715.3800 721328.9300 987407.1600 665583.1500 849030.1200 1159476.9500 1127476.3600 920354.9100 745776.9900 698869.9500 593789.3800 758510.6400 512626.8200 Lactosylceramide (d18:1/12:0) 1264574.2600 275405.8700 596018.8800 54005.1300 65535.9000 45493.9800 677413.8000 897453.3100 53636.3100 62179.1900 162463.3000 144228.9900 160477.0200 165101.7300 93533.5200 150799.8300 221790.9700 145684.7400 LysoPC(10:0) 1412068.3600 2382917.3300 1502194.5300 36745.1700 36974.3500 134430.1000 99750.2200 41703.5400 326492.5700 215879.7800 151987.7800 122558.8800 126764.2200 415335.6300 571531.2300 373844.0500 100702.1300 167838.8600 54547.7900 209350.0900 136487.5000 134682.3000 LysoPE(0:0/16:1(9Z)) 99744.2400 79962.6400 51570.2900 43190.2300 54417.4700 36743.6500 41669.5400 88639.7000 185998.0300 57103.3600 40819.6500 58101.6500 155688.4100 136313.2500 412928.0100 608511.1400 346406.5300 Nonadecanoic acid 113310360.5000 93382516.6700 99885033.2900 49820505.8800 62535051.8500 65529570.7000 75208668.5000 74263392.4900 73087707.0800 78565469.6600 99226210.3400 122078875.4000 103132106.4000 122787823.2000 132202941.5000 125203005.6000 112048957.1000 122180273.3000 74252834.0700 64749109.2200 58382571.7400 62200325.4800 60118510.6200 65603439.8600 Oleic acid 2844503.7000 2136154.4200 1253142.5000 2270308.3000 2334343.9300 2607482.1600 7390008.8900 6336303.9500 6690945.2200 3974344.1300 4476350.5700 5324483.4900 6148534.5000 4856035.7000 6408155.4400 4933648.2900 4283097.0400 3837783.5900 4006437.8100 2913787.7500 3620677.7400 5237286.2600 4821539.6100 6232411.5900 PA(20:4(5Z_8Z_11Z_14Z)e/2:0) 742015.0000 655252.5400 455723.1500 85918.2100 37227.6900 85207.9100 39680.4600 80706.7000 37089.2500 92713.3300 37672.4900 44929.1500 42808.3700 Palmitic acid 5631124.0500 4613433.3500 3759031.5300 2267553.7100 2511742.0100 2646502.5400 5244306.3400 5429730.5700 4468829.0200 3094125.6700 3601179.3800 4179031.8900 3670499.0500 4602581.5000 4882215.4600 3910478.5500 3229697.4800 2293957.8200 1951366.1500 880196.3500 1175551.3300 3505688.8100 3588847.4600 3809076.5300 PC(18:2(9Z_12Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z)) 712573.6100 808103.6000 380788.9700 87635.0500 138737.1900 57404.6900 85212.9300 59880.9400 241360.2400 65099.7300 52005.2900 394246.5100 76926.0700 PC(18:2(9Z_12Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))_1 3110508.6800 3056681.1700 2764403.7200 616005.8400 2356384.5100 3006866.5800 2523192.6000 3664841.4400 4409021.8700 392450.6200 617256.5100 3370008.0200 3393374.2100 3044527.7300 3630465.5400 3662203.2800 112734.5900 166688.1500 141984.5100 45114.2100 PC(18:2(9Z_12Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))_2 223264.0500 2552134.2800 1768512.1200 56152.3700 63238.9400 70830.2300 174313.8700 56115.6400 140380.3100 163545.8800 PC(18:2(9Z_12Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))_3 1248826.8300 2219113.6000 1725598.0700 312101.1600 561122.4100 293767.9700 569074.0700 721848.1500 1301222.4800 946265.7700 1365932.5200 1337076.5400 786446.1900 1161119.5200 942629.0000 1008954.6300 1946903.7100 1770848.0900 628592.4500 55771.2200 1130956.2700 PC(20:4(5Z_8Z_11Z_14Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z)) 1533989.5400 1291035.6200 1264770.0500 872986.9800 1479278.2600 1081627.6000 932998.4800 840416.8800 994263.0400 1237438.2900 1659213.6600 1653491.1200 1117973.7100 1237016.7300 1472309.7700 1112076.6400 1585398.4400 1415763.1000 1208772.1600 1011072.0600 865957.6600 905069.4500 714481.3300 908359.9600 PC(20:4(5Z_8Z_11Z_14Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))_1 58875.6000 2565165.6600 920723.7900 1498818.5300 PC(20:4(5Z_8Z_11Z_14Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))_2 1929440.5400 2167403.7900 2139627.2400 1134518.3200 884483.0300 909126.6900 962668.2300 1054071.0000 1215331.5400 858166.1500 769699.1800 1681748.3500 779864.6500 1311177.4800 1186903.1000 1259370.3500 1498658.0600 2182504.9800 1345763.2500 1173950.8000 857124.3800 1107864.5800 1210762.8300 1140442.7600 PC(o-22:0/22:6(4Z_7Z_10Z_13Z_16Z_19Z)) 469246.1400 922538.3000 874544.8500 124634.1400 346383.5800 316336.2000 142285.2300 188248.3600 260306.4100 207609.2400 340363.6800 344835.3300 287790.6200 419025.9600 301625.1800 349123.2400 537401.7000 546568.2700 62943.5600 203988.2600 158822.2000 421134.5000 493773.4100 496781.6300 PE(14:1(9Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z)) 10126251.9600 238942.3800 203175.5100 1990410.8600 2061995.3200 2061917.0700 264466.8500 309053.5900 6249015.0800 1853949.7200 800790.7900 4556605.5300 3391175.7200 1189888.1600 1599953.2400 627469.8700 1423731.0000 2590149.0900 1477409.6600 1722451.9200 1393092.1600 13201289.7100 17418750.7900 15656972.1300 PE(18:4(6Z_9Z_12Z_15Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z)) 6611864.6700 7206267.4700 8791075.6600 2483395.0300 2706601.7600 2741804.8500 2985425.0400 2008641.6300 3455388.4100 1198626.5800 1308205.7400 1534634.0900 1002059.4700 1059752.7900 1085042.8400 816366.1300 848529.8400 1068709.3800 2666374.6500 2364267.8300 1821980.2100 5748053.0900 5560663.0100 5299168.3100 PE(20:3(5Z_8Z_11Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z)) 13764267.4100 14523562.9800 15780420.7900 602862.9900 14138215.7100 880911.9700 17204251.3300 18803906.6100 18312841.0700 9702027.9500 16648303.1400 14772526.2300 7688304.5900 8514930.8900 9797387.0700 8040652.4200 9563733.9400 12497299.1600 19419481.9300 20363959.6000 16328534.7300 10746957.5100 10135254.5500 11455816.5400 PE(20:4(5Z_8Z_11Z_14Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z)) 37759267.2100 37667077.9700 41281749.9800 18995733.6900 17131287.0900 18505293.7400 24754280.5400 20336472.8500 29669841.1800 6106167.0200 4964890.3000 7100092.2000 5118744.7200 5054867.6800 4805620.9800 4237285.0200 3919815.1500 4276188.1900 22081888.1900 22368776.9700 21721950.2500 15884853.8100 13935939.8600 15709686.2800 PE(20:5(5Z_8Z_11Z_14Z_17Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z)) 9507813.6200 11179680.1900 8675071.9100 2004866.0800 1618641.3100 1857094.5100 2187648.1400 1935996.6900 2328103.1700 663614.0400 721036.9700 902978.2700 716671.8500 623802.3300 581728.2100 506110.0300 600385.0200 526498.0600 6424499.5700 5806379.0500 5485413.6000 2060673.4400 2206091.5200 2241864.7100 PE(22:4(7Z_10Z_13Z_16Z)/22:5(4Z_7Z_10Z_13Z_16Z)) 456293.7300 452860.4200 513183.0800 252715.6600 268767.2400 188944.9100 352856.7300 294999.2100 368740.3100 272837.2400 324510.6300 529653.1500 230086.4300 269624.4400 88961.6400 141094.3100 226865.9900 150424.1700 292046.8600 722008.6000 351345.7900 218388.9300 174626.4600 216000.8900 PE(22:5(4Z_7Z_10Z_13Z_16Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z)) 12089755.4800 8977039.2900 9244512.2300 7042979.7700 12173897.3800 9087573.4100 9958552.5800 11930437.9900 13694037.8200 4990753.9800 5698498.8800 6265035.4600 4209087.7200 4770245.1700 4478177.0200 4752773.3400 5251848.7500 5159772.3800 10414443.4600 9818608.6500 9063864.5700 5479612.7400 5745161.6300 6261378.6200 PE(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z)) 25498555.4600 29669488.9900 32633708.8300 20021408.9100 20436466.9400 17113572.3500 21166384.5500 23395801.8000 21864956.3800 16414513.9700 16315019.5100 22070014.9900 8963838.4600 14149417.2400 14910061.9400 11123095.7900 13834758.7600 19448870.1900 25816809.1500 25728923.4400 23968562.0500 14314291.3100 16082722.4200 19513797.9700 PE(O-18:1(1Z)/20:4(5Z_8Z_11Z_14Z)) 65637.0000 2987524.1300 2869149.3700 3388718.6300 Retinoic acid 1724430.9300 1403204.4600 2150405.9500 1394759.8300 1503319.6600 1812746.3900 24499847.3100 30906496.3000 10907995.1900 2669826.8600 3423595.3300 4268242.7600 12148758.7500 6842908.8200 7029030.9200 908495.4800 1232704.9100 1709839.1700 492183.7100 459248.8100 448173.9000 3338587.4400 7706092.2600 4264073.9700 SM(d18:0/14:1(9Z)(OH)) 493139.2000 1052199.6000 961324.7400 303581.2900 367203.2900 262169.0500 180214.5600 109070.4600 306050.7100 259992.2700 632084.3600 695485.1100 326936.3900 487277.2800 545557.7000 732053.3400 1800603.1800 1165035.5500 1515364.0500 1355708.0500 1809951.1300 589979.8300 1020560.5400 839028.0300 Stearic acid 10378147.0800 8061313.0000 7259193.3300 3868264.5600 4045492.5300 4948825.5100 8738658.4000 6959193.5100 7818659.5400 4294118.8800 4960470.1600 5314119.8400 5276831.1100 5113666.6200 6301091.9900 3587318.9000 3949395.3700 3801973.1500 4327639.6800 2321705.9600 2437673.1400 3818987.1600 3162760.9100 3418214.3700 TG(16:0/16:1(9Z)/20:4(5Z_8Z_11Z_14Z))[iso6] 136844.4500 252330.8100 155015.8800 64101.7000 134442.5700 355928.1100 228233.7600 205366.6500 59398.9700 125282.7000 411075.1700 410970.7900 5711487.6000 6445176.8800 6348485.1300 TG(16:0/18:1(9Z)/20:4(5Z_8Z_11Z_14Z))[iso6] 81215.2200 56137.9200 48335.4000 55885.2500 317575.9400 101209.0100 53339.8500 66016.7200 51001.1400 136277.4800 1949822.1100 2493164.6500 2511375.6500 TG(16:0/18:2(9Z_12Z)/20:4(5Z_8Z_11Z_14Z))[iso6] 3538288.0600 4036924.2200 4634204.1900 826493.5800 846156.6900 582983.1300 1056031.9000 1385855.1000 1356528.3700 2222924.2700 1981010.8000 2487475.6100 2308173.1900 2482557.9200 2571034.7800 2882119.2900 3200543.2200 3793245.9500 604495.6500 957416.3700 1489234.4100 17894836.2000 16664810.1700 14490378.6300 TG(16:0/20:4(5Z_8Z_11Z_14Z)/20:4(5Z_8Z_11Z_14Z))[iso3] 3483383.1400 4849189.3800 5135615.7400 2807239.2600 3027960.3100 459137.9200 2052296.7500 3307541.0200 3462820.3200 612896.2700 1026643.9500 799635.3700 981123.3500 1172083.9200 1067946.6000 1207625.9300 948662.7800 1774485.1800 10861980.1100 11619834.9100 11326322.6600 5180232.5400 4685100.7100 4612523.1900 TG(16:1(9Z)/16:1(9Z)/20:4(5Z_8Z_11Z_14Z))[iso3] 1031596.9100 1375284.3000 1423270.7800 312348.9300 368279.1200 247639.3800 173027.0000 418551.7000 609159.2800 411800.2400 601716.2700 758201.3100 547410.9800 700758.1200 780798.9800 525928.8400 651570.3500 632051.7500 472717.9700 829058.9200 558090.3700 8543649.7700 9521780.0800 10818363.8200 TG(16:1(9Z)/18:2(9Z_12Z)/20:4(5Z_8Z_11Z_14Z))[iso6] 4084813.1400 5025527.3700 4913721.8200 1255058.2400 1177203.7900 1269073.1700 1445203.2400 1613143.8400 1513015.5800 1398133.7300 1426495.9900 1332556.6300 1473963.6900 1433758.1900 1797364.2200 1383638.0100 1740005.3300 1770565.3100 6733690.4400 6852730.9300 7132713.2400 13674739.2800 14923490.8900 15607879.1900 TG(16:1(9Z)/20:4(5Z_8Z_11Z_14Z)/20:4(5Z_8Z_11Z_14Z))[iso3] 648215.4900 402044.7000 517448.6300 269801.7500 649208.9600 842942.0500 55809.1000 TG(16:1(9Z)/20:4(5Z_8Z_11Z_14Z)/20:4(5Z_8Z_11Z_14Z))[iso3]_1 876767.3100 1106359.0500 1054152.2300 484061.6400 821480.4600 986646.0700 TG(18:0/18:2(9Z_12Z)/20:4(5Z_8Z_11Z_14Z))[iso6] 1908594.4000 2035196.0100 1626782.9500 236024.7000 49519.0500 201962.5000 159860.0500 259603.6500 507873.0400 806984.1300 891368.9900 849222.5200 835517.8500 935751.5100 944992.2700 1328138.2200 1291756.6700 921021.5700 974850.0800 894645.9700 3482881.4300 4522929.1400 4593380.0500 TG(18:1(9Z)/18:2(9Z_12Z)/20:4(5Z_8Z_11Z_14Z))[iso6] 9741502.2900 10499776.5300 12585875.9200 1968011.0200 1936288.1800 1564378.3400 2374101.0800 2574900.6800 3038582.7200 2563119.7000 3324769.9200 4737457.8200 3225445.3400 4435705.2400 3863406.5600 3535481.7200 4447104.9600 4301739.4300 6797650.8100 7094888.0000 15739682.8400 8805540.6400 12477400.4900 12226168.6300 TG(18:1(9Z)/20:4(5Z_8Z_11Z_14Z)/20:4(5Z_8Z_11Z_14Z))[iso3] 1352461.5700 1874070.3400 1112972.0600 339066.9000 446174.7500 724101.5600 617001.2700 661225.8400 618706.9400 238959.7500 276990.0500 489400.2100 215611.7900 446679.9200 464991.8900 399288.9400 602737.5500 788648.2600 5330584.0500 4780801.0600 5508912.2100 977474.2100 995312.9900 1165060.9400 TG(18:1(9Z)/20:4(5Z_8Z_11Z_14Z)/20:4(5Z_8Z_11Z_14Z))[iso3]_1 94832.4100 197534.5600 3591472.8500 3021536.1300 2583732.6600 2940331.0800 2907945.4600 3426631.2300 58165.1800 66478.2900 148283.9200 722338.2600 818898.9300 580774.1600 492279.2300 414406.5500 331630.6800 TG(18:2(9Z_12Z)/20:4(5Z_8Z_11Z_14Z)/20:4(5Z_8Z_11Z_14Z))[iso3] 162433.2400 57901.8400 52761.2700 57170.0200 47782.6300 66177.8400 73343.2500 234842.3700 359484.4700 308344.8400 66358.0400 244381.0100 190048.4500 TG(18:2(9Z_12Z)/20:4(5Z_8Z_11Z_14Z)/20:4(5Z_8Z_11Z_14Z))[iso3]_1 52932.3400 1599890.5400 1503494.6300 1376713.9800 1288651.9900 1579077.7500 2030603.3300 55646.6300 51213.0900 45172.9000 TG(18:3(9Z_12Z_15Z)/18:2(9Z_12Z)/18:3(9Z_12Z_15Z))[iso3] 1021439.9000 850466.4300 974634.2300 622113.1600 889526.4800 663717.3400 45331.1400 TG(18:3(9Z_12Z_15Z)/18:2(9Z_12Z)/18:3(9Z_12Z_15Z))[iso3]_1 495321.1600 780268.1500 496375.4700 183562.1000 164527.6600 63059.6900 53499.5000 59399.7800 165096.0900 48759.4800 53328.3700 630956.4300 1246134.9600 861124.7700 2383677.7000 2985004.2500 3085144.3900 TG(20:4(5Z_8Z_11Z_14Z)/14:0/18:3(9Z_12Z_15Z))[iso6] 436413.1100 269406.0100 231096.1600 54305.8300 57867.5200 114144.4300 119451.3400 149552.4500 54842.3800 52162.1600 58031.0600 56245.6600 40854.6700 845061.6400 1015031.4400 877300.0100 3556387.9200 3082769.7700 3399101.6700 Trihexosylceramide (d18:1/18:0) 702832.3800 1294706.1500 1308842.2600 513497.7600 784413.6600 603475.3100 476188.8400 863951.5600 682319.8600 242417.1600 521854.7600 537443.2500 607436.6300 309807.8900 562349.4100 707015.9600 549083.7100 1148038.3900 943964.6700 888341.1600 1065398.4400 511887.4800 830743.4500 876204.2600 Verapamil 706894.1800 982175.8700 886667.0600 828444.5300 722561.2800 732243.4200 597579.9900 856840.8200 510552.6300 2054703.8100 2880389.3900 3972167.3400 2894003.8500 2967066.4000 3631150.0700 3661691.1500 4706016.5600 4223442.9300 180477.6800 130837.8700 165464.5600 2646915.2000 2935567.6600 2891268.1800 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type 12a-Hydroxy-3-oxocholadienic acid 385.2343 16.57 Nebraska_rt 53477691 19-Hydroxy-PGE2 367.212 15.94 Nebraska_rt 5283038 3a,16b-Dihydroxyandrostenone 303.1968 24.36 Nebraska_rt Azythromycin 747.5005 24.78 Nebraska_rt 53477736 C06838 Canrenone 339.1968 17.15 Nebraska_rt 13789 DG(14:0/22:4(7Z,10Z,13Z,16Z)/0:0) 615.5003 26 Nebraska_rt 53477966 DG(15:0/18:0/0:0) 581.5164 25.36 Nebraska_rt 14275365 DG(15:0/20:0/0:0) 609.5462 26.12 Nebraska_rt 53478007 DG(15:0/22:0/0:0) 637.5764 26.77 Nebraska_rt 53478015 DG(16:0/22:5(4Z,7Z,10Z,13Z,16Z)/0:0) 641.5144 26.05 Nebraska_rt 53478030 DG(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 667.53 25.97 Nebraska_rt 9543881 DG(22:2(13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 719.5582 26.79 Nebraska_rt 9543967 Eicosadienoic acid 307.2618 21.15 Nebraska_rt 6439848 C16525 Eicosapentaenoic acid 301.2149 17.6 Nebraska_rt 446284 C06428 Finasteride 371.2649 26.59 Nebraska_rt 57363 D00321 Gingerol 293.1769 15.94 Nebraska_rt 3473 C10462 Isoacitretin 325.1815 16.25 Nebraska_rt 6437841 Lactosylceramide (d18:1/12:0) 804.5507 26.24 Nebraska_rt 20057304 C01290 LysoPC(10:0) 411.2371 16.01 Nebraska_rt 5313971 LysoPE(0:0/16:1(9Z)) 450.257 15.8 Nebraska_rt 53480923 Nonadecanoic acid 297.2776 21.97 Nebraska_rt 12591 C16535 Oleic acid 281.2466 20.05 Nebraska_rt 445639 C00712 PA(20:4(5Z,8Z,11Z,14Z)e/2:0) 485.2715 15.13 Nebraska_rt 53480670 Palmitic acid 255.2314 19.79 Nebraska_rt 985 C00249 PC(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 828.555 20.53 Nebraska_rt 24778983 C00157 PC(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_2 828.5553 26.07 Nebraska_rt 24778983 C00157 PC(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_3 828.5531 49.92 Nebraska_rt 24778983 C00157 PC(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_4 828.5552 51.64 Nebraska_rt 24778983 C00157 PC(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 852.555 25.32 Nebraska_rt 52923327 C00157 PC(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_2 852.5551 25.74 Nebraska_rt 52923327 C00157 PC(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_3 852.5556 26.32 Nebraska_rt 52923327 C00157 PC(o-22:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 874.6658 27.27 Nebraska_rt 53481755 PE(14:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 732.4652 24.32 Nebraska_rt 52924156 C00350 PE(18:4(6Z,9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 782.479 24.19 Nebraska_rt 52924469 C00350 PE(20:3(5Z,8Z,11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 812.5238 25.73 Nebraska_rt 53479768 C00350 PE(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 810.5087 25.18 Nebraska_rt 52924662 C00350 PE(20:5(5Z,8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 808.4929 24.27 Nebraska_rt 52924872 C00350 PE(22:4(7Z,10Z,13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z)) 840.5551 26.98 Nebraska_rt 53479901 C00350 PE(22:5(4Z,7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 836.5235 25.5 Nebraska_rt 53479935 C00350 PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 834.5065 24.79 Nebraska_rt 9546797 C00350 PE(O-18:1(1Z)/20:4(5Z,8Z,11Z,14Z)) 750.5423 23.05 Nebraska_rt 9547058 C00350 Retinoic acid 299.1993 16.36 Nebraska_rt 444795 C00777 SM(d18:0/14:1(9Z)(OH)) 687.5064 25.33 Nebraska_rt 53481777 C00550 Stearic acid 283.2622 21.28 Nebraska_rt 5281 C01530 TG(16:0/16:1(9Z)/20:4(5Z,8Z,11Z,14Z))[iso6] 851.7124 29.11 Nebraska_rt 9544150 C00422 TG(16:0/18:1(9Z)/20:4(5Z,8Z,11Z,14Z))[iso6] 879.743 29.39 Nebraska_rt 9544319 C00422 TG(16:0/18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))[iso6] 877.7251 29.05 Nebraska_rt 9544362 C00422 TG(16:0/20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))[iso3] 901.7245 28.71 Nebraska_rt 9544762 C00422 TG(16:1(9Z)/16:1(9Z)/20:4(5Z,8Z,11Z,14Z))[iso3] 849.6952 28.73 Nebraska_rt 9544179 C00422 TG(16:1(9Z)/18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))[iso6] 875.7103 28.71 Nebraska_rt 9544410 C00422 TG(16:1(9Z)/20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))[iso3] 899.7094 28.65 Nebraska_rt 9544831 C00422 TG(16:1(9Z)/20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))[iso3]_2 899.7087 28.92 Nebraska_rt 9544831 C00422 TG(18:0/18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))[iso6] 905.755 29.34 Nebraska_rt 9544638 C00422 TG(18:1(9Z)/18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))[iso6] 903.7403 29.03 Nebraska_rt 9544702 C00422 TG(18:1(9Z)/20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))[iso3] 927.7402 28.71 Nebraska_rt 9545200 C00422 TG(18:1(9Z)/20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))[iso3]_2 927.7391 28.93 Nebraska_rt 9545200 C00422 TG(18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))[iso3] 925.7246 28.43 Nebraska_rt 9545277 C00422 TG(18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))[iso3]_2 925.7239 28.9 Nebraska_rt 9545277 C00422 TG(18:3(9Z,12Z,15Z)/18:2(9Z,12Z)/18:3(9Z,12Z,15Z))[iso3] 873.6957 28.35 Nebraska_rt 14390011 TG(18:3(9Z,12Z,15Z)/18:2(9Z,12Z)/18:3(9Z,12Z,15Z))[iso3]_2 873.6952 28.67 Nebraska_rt 14390011 TG(20:4(5Z,8Z,11Z,14Z)/14:0/18:3(9Z,12Z,15Z))[iso6] 847.6815 28.36 Nebraska_rt 53480560 Trihexosylceramide (d18:1/18:0) 1050.6955 26.25 Nebraska_rt 14215292 C04737 Verapamil 453.2754 17.59 Nebraska_rt 2520 C07188 METABOLITES_END #END