#METABOLOMICS WORKBENCH neo_009_20150909_9229471_mwtab.txt DATATRACK_ID:360 STUDY_ID:ST000241 ANALYSIS_ID:AN000373 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 POSITIVE MS:DATAFORMAT *.d MS:MS_COMMENTS Results for unique + mode identifications with each fatty acid are available 3)-O-b-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-b-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-b-D-galactopyranosyl-(1->4)- D-Gluc 82600000.0000 71400000.0000 66400000.0000 39300000.0000 42000000.0000 41100000.0000 46600000.0000 44400000.0000 42900000.0000 69200000.0000 65000000.0000 62400000.0000 56000000.0000 50700000.0000 60100000.0000 60400000.0000 54100000.0000 55900000.0000 42000000.0000 35500000.0000 35900000.0000 38300000.0000 37400000.0000 34500000.0000 P1_P4-Bis(5^-adenosyl) tetraphosphate 11300000.0000 374000.0000 2820000.0000 404000.0000 409000.0000 Palmitic acid 582000.0000 1880000.0000 2880000.0000 462000000.0000 493000000.0000 494000000.0000 287000.0000 Palmitic amide 267000.0000 252000.0000 293000.0000 259000.0000 237000.0000 272000.0000 254000.0000 271000.0000 25200000.0000 13800000.0000 10700000.0000 Palmitoylglycine 15200000.0000 18300000.0000 20400000.0000 4640000.0000 12200000.0000 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7750000.0000 8020000.0000 1000000.0000 116000000.0000 157000000.0000 490000.0000 139000000.0000 100000000.0000 58900000.0000 103000000.0000 82800000.0000 118000000.0000 107000000.0000 100000000.0000 142000000.0000 116000000.0000 99100000.0000 1810000.0000 419000.0000 1020000.0000 1130000.0000 2750000.0000 PC(18:3(6Z_9Z_12Z)/20:5(5Z_8Z_11Z_14Z_17Z)) 768000.0000 1840000.0000 200000000.0000 184000000.0000 165000000.0000 168000000.0000 138000000.0000 160000000.0000 16000000.0000 13300000.0000 13400000.0000 23900000.0000 26000000.0000 23000000.0000 PC(18:3(6Z_9Z_12Z)/P-18:1(11Z)) 470000000.0000 219000000.0000 248000000.0000 118000000.0000 324000000.0000 315000000.0000 439000000.0000 448000000.0000 321000000.0000 715000000.0000 689000000.0000 583000000.0000 712000000.0000 688000000.0000 606000000.0000 616000000.0000 546000000.0000 587000000.0000 1090000000.0000 4030000.0000 25000000.0000 556000000.0000 436000000.0000 404000000.0000 PC(18:4(6Z_9Z_12Z_15Z)/P-16:0) 10400000.0000 6010000.0000 15800000.0000 6400000.0000 7590000.0000 8880000.0000 7480000.0000 9910000.0000 5980000.0000 22800000.0000 26800000.0000 20000000.0000 19500000.0000 20600000.0000 13700000.0000 20500000.0000 13700000.0000 38700000.0000 61200000.0000 8080000.0000 6290000.0000 23000000.0000 16900000.0000 18800000.0000 PC(20:0/24:0) 1380000.0000 452000.0000 23700000.0000 26000000.0000 31400000.0000 107000000.0000 62800000.0000 69600000.0000 2730000000.0000 1780000000.0000 1630000000.0000 81000000.0000 72900000.0000 87000000.0000 27900000.0000 30500000.0000 25600000.0000 3400000.0000 3890000.0000 1490000.0000 1380000.0000 1280000.0000 710000.0000 PC(20:2(11Z_14Z)/P-18:1(11Z)) 3580000.0000 70800000.0000 39700000.0000 3210000.0000 4010000.0000 4120000.0000 7850000.0000 3480000.0000 2730000.0000 19700000.0000 18800000.0000 14300000.0000 16000000.0000 14800000.0000 16100000.0000 46600000.0000 28500000.0000 32700000.0000 9040000.0000 2000000.0000 4690000.0000 7220000.0000 5580000.0000 3870000.0000 PC(20:3(5Z_8Z_11Z)/P-18:1(11Z)) 48700000.0000 40500000.0000 34600000.0000 44500000.0000 52200000.0000 50900000.0000 75700000.0000 43000000.0000 39000000.0000 184000000.0000 163000000.0000 145000000.0000 171000000.0000 144000000.0000 140000000.0000 449000000.0000 301000000.0000 361000000.0000 95200000.0000 38200000.0000 47800000.0000 89700000.0000 63000000.0000 67900000.0000 PC(20:4(5Z_8Z_11Z_14Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z)) 2250000.0000 1240000.0000 1430000.0000 1590000.0000 469000.0000 504000.0000 17100000.0000 6690000.0000 21100000.0000 3940000.0000 4880000.0000 4340000.0000 85000000.0000 77700000.0000 81100000.0000 400000.0000 444000.0000 PC(20:4(5Z_8Z_11Z_14Z)/P-18:1(11Z)) 314000000.0000 183000000.0000 167000000.0000 25900000.0000 44200000.0000 40500000.0000 25100000.0000 26200000.0000 19000000.0000 125000000.0000 116000000.0000 82800000.0000 53900000.0000 50200000.0000 48900000.0000 66600000.0000 50100000.0000 38800000.0000 2770000000.0000 587000000.0000 574000000.0000 189000000.0000 154000000.0000 148000000.0000 PC(20:5(5Z_8Z_11Z_14Z_17Z)/P-18:1(11Z)) 193000000.0000 181000000.0000 166000000.0000 284000000.0000 215000000.0000 250000000.0000 449000000.0000 321000000.0000 318000000.0000 217000000.0000 206000000.0000 266000000.0000 252000000.0000 260000000.0000 220000000.0000 117000000.0000 98200000.0000 118000000.0000 1130000000.0000 947000000.0000 802000000.0000 344000000.0000 236000000.0000 198000000.0000 PC(22:0/24:1(15Z)) 7780000.0000 12200000.0000 11500000.0000 3680000.0000 2560000.0000 742000.0000 113000000.0000 596000000.0000 425000000.0000 2060000000.0000 39900000.0000 22300000.0000 8100000.0000 6050000.0000 14900000.0000 3200000.0000 1240000.0000 629000.0000 556000.0000 PC(22:0/P-18:1(11Z)) 539000.0000 9190000.0000 12900000.0000 25800000.0000 25100000.0000 14200000.0000 14600000.0000 967000.0000 728000.0000 591000.0000 710000.0000 1610000.0000 PC(22:4(7Z_10Z_13Z_16Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z)) 2710000.0000 5360000.0000 6780000.0000 6420000.0000 12500000.0000 4200000.0000 14300000.0000 14500000.0000 17300000.0000 17500000.0000 12900000.0000 10700000.0000 8490000.0000 13800000.0000 14500000.0000 4390000.0000 7920000.0000 10300000.0000 1310000.0000 7110000.0000 7570000.0000 11900000.0000 10900000.0000 9880000.0000 PC(22:5(4Z_7Z_10Z_13Z_16Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z)) 523000.0000 563000.0000 2190000.0000 86600000.0000 111000000.0000 101000000.0000 97400000.0000 82200000.0000 102000000.0000 242000000.0000 191000000.0000 181000000.0000 439000.0000 PC(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/P-18:1(11Z)) 30200000.0000 19600000.0000 13300000.0000 13800000.0000 3150000.0000 16600000.0000 28500000.0000 30400000.0000 32900000.0000 13800000.0000 14200000.0000 13900000.0000 11900000.0000 10600000.0000 10600000.0000 7950000.0000 5130000.0000 5300000.0000 116000000.0000 123000000.0000 70400000.0000 17200000.0000 19300000.0000 15200000.0000 PC(24:0/24:1(15Z)) 1560000.0000 3800000.0000 2480000.0000 3340000.0000 833000.0000 2050000.0000 1730000000.0000 1090000000.0000 1020000000.0000 732000000.0000 2660000000.0000 2680000000.0000 9100000.0000 13200000.0000 13300000.0000 1350000.0000 1310000.0000 1200000.0000 PC(24:1(15Z)/24:1(15Z)) 642000.0000 1710000.0000 576000.0000 64800000.0000 82400000.0000 67100000.0000 103000000.0000 110000000.0000 77200000.0000 232000000.0000 174000000.0000 194000000.0000 4150000000.0000 2850000000.0000 2880000000.0000 505000.0000 529000.0000 18400000.0000 17400000.0000 11900000.0000 507000.0000 PC(24:1(15Z)/P-18:1(11Z)) 522000.0000 36100000.0000 45500000.0000 51600000.0000 72600000.0000 58400000.0000 61900000.0000 563000.0000 551000.0000 1170000.0000 PC(o-18:0/24:0) 168000000.0000 94800000.0000 103000000.0000 107000000.0000 74800000.0000 89600000.0000 28800000.0000 66000000.0000 150000000.0000 140000000.0000 118000000.0000 146000000.0000 173000000.0000 111000000.0000 162000000.0000 122000000.0000 161000000.0000 985000000.0000 166000000.0000 762000000.0000 108000000.0000 666000000.0000 PE(14:0/14:0) 81000000.0000 57000000.0000 55600000.0000 44800000.0000 46600000.0000 50700000.0000 41500000.0000 30800000.0000 29500000.0000 42600000.0000 32200000.0000 39400000.0000 48000000.0000 48900000.0000 49500000.0000 51600000.0000 30200000.0000 44600000.0000 28000000.0000 16800000.0000 20600000.0000 37400000.0000 38300000.0000 41500000.0000 PE(14:0/14:1(9Z)) 313000.0000 315000.0000 326000.0000 140000000.0000 116000000.0000 115000000.0000 117000000.0000 84800000.0000 112000000.0000 2440000.0000 1700000.0000 2970000.0000 363000.0000 294000.0000 1350000.0000 842000.0000 1380000.0000 PE(14:0/P-18:1(11Z)) 32200000.0000 20900000.0000 21100000.0000 12200000.0000 10300000.0000 12600000.0000 48700000.0000 33400000.0000 37200000.0000 14000000.0000 8720000.0000 12300000.0000 13100000.0000 7940000.0000 7380000.0000 19700000.0000 16900000.0000 14600000.0000 6900000.0000 4550000.0000 4930000.0000 17600000.0000 10900000.0000 9260000.0000 PE(14:1(9Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z)) 1440000.0000 385000.0000 466000.0000 821000.0000 351000.0000 531000000.0000 407000000.0000 382000000.0000 134000000.0000 104000000.0000 119000000.0000 373000.0000 896000.0000 1120000.0000 364000.0000 344000.0000 21900000.0000 16000000.0000 16700000.0000 PE(14:1(9Z)/P-16:0) 23400000.0000 18700000.0000 15000000.0000 4430000.0000 4220000.0000 4470000.0000 3080000.0000 1330000.0000 3880000.0000 393000.0000 1500000.0000 990000.0000 951000.0000 1580000.0000 4390000.0000 1620000.0000 3760000.0000 2170000.0000 1470000.0000 1220000.0000 PE(15:0/18:4(6Z_9Z_12Z_15Z)) 15300000.0000 11400000.0000 18200000.0000 901000.0000 619000.0000 1140000.0000 566000.0000 4480000.0000 2050000.0000 2630000.0000 8450000.0000 8080000.0000 13100000.0000 424000.0000 2490000.0000 PE(15:0/P-16:0) 29000000.0000 41400000.0000 15400000.0000 4830000.0000 5380000.0000 13600000.0000 9100000.0000 11800000.0000 4420000.0000 5270000.0000 10400000.0000 10900000.0000 6660000.0000 8330000.0000 10900000.0000 17400000.0000 15800000.0000 9480000.0000 1660000.0000 2900000.0000 1160000.0000 7470000.0000 5380000.0000 PE(16:0/P-18:1(11Z)) 12600000.0000 7770000.0000 8360000.0000 4210000.0000 1790000.0000 2130000.0000 26800000.0000 25400000.0000 26600000.0000 52700000.0000 38700000.0000 40300000.0000 8290000.0000 4980000.0000 6130000.0000 4780000.0000 3990000.0000 2470000.0000 40000000.0000 23700000.0000 25500000.0000 3630000.0000 2330000.0000 2930000.0000 PE(16:1(9Z)/P-18:1(11Z)) 400000.0000 25900000.0000 18600000.0000 17900000.0000 7800000.0000 5060000.0000 7310000.0000 1110000.0000 322000.0000 1440000.0000 830000.0000 1670000.0000 1670000.0000 PE(18:1(11Z)/22:2(13Z_16Z)) 59700000.0000 40200000.0000 43800000.0000 91300000.0000 109000000.0000 122000000.0000 239000000.0000 208000000.0000 181000000.0000 87700000.0000 210000000.0000 178000000.0000 198000000.0000 349000000.0000 254000000.0000 382000000.0000 299000000.0000 144000000.0000 719000000.0000 67000000.0000 62600000.0000 95600000.0000 351000000.0000 184000000.0000 PE(18:3(6Z_9Z_12Z)/P-16:0) 148000000.0000 104000000.0000 93000000.0000 43200000.0000 106000000.0000 96200000.0000 121000000.0000 90000000.0000 66700000.0000 108000000.0000 96300000.0000 73200000.0000 105000000.0000 104000000.0000 101000000.0000 129000000.0000 99700000.0000 77100000.0000 1170000000.0000 143000000.0000 107000000.0000 105000000.0000 58800000.0000 78200000.0000 PE(18:4(6Z_9Z_12Z_15Z)/P-18:1(11Z)) 849000000.0000 671000000.0000 665000000.0000 430000000.0000 389000000.0000 446000000.0000 412000000.0000 289000000.0000 303000000.0000 459000000.0000 337000000.0000 343000000.0000 601000000.0000 335000000.0000 429000000.0000 564000000.0000 445000000.0000 480000000.0000 250000000.0000 174000000.0000 169000000.0000 556000000.0000 381000000.0000 438000000.0000 PE(20:0/22:6(4Z_7Z_10Z_13Z_16Z_19Z)) 33200000.0000 27100000.0000 30300000.0000 17800000.0000 278000000.0000 4960000.0000 186000000.0000 689000000.0000 564000000.0000 570000000.0000 15700000.0000 22300000.0000 13500000.0000 10800000.0000 9550000.0000 8830000.0000 6800000.0000 9070000.0000 43600000.0000 28300000.0000 28700000.0000 17000000.0000 15600000.0000 13200000.0000 PE(20:1(11Z)/24:1(15Z)) 4600000.0000 1030000.0000 1330000.0000 434000.0000 1780000.0000 45900000.0000 33800000.0000 49500000.0000 41600000.0000 38300000.0000 36000000.0000 2430000.0000 4040000.0000 1600000.0000 2090000.0000 1490000.0000 505000.0000 PE(20:5(5Z_8Z_11Z_14Z_17Z)/24:1(15Z)) 415000.0000 2320000.0000 4980000.0000 1050000.0000 11000000.0000 41200000.0000 87600000.0000 55400000.0000 50300000.0000 57900000.0000 36500000.0000 1880000.0000 1220000.0000 PE(22:4(7Z_10Z_13Z_16Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z)) 2980000.0000 1760000.0000 3070000.0000 25700000.0000 26200000.0000 11900000.0000 20000000.0000 16500000.0000 14300000.0000 5480000.0000 8190000.0000 5030000.0000 4790000.0000 5590000.0000 19600000.0000 570000.0000 1390000.0000 1240000.0000 27700000.0000 6030000.0000 3360000.0000 4900000.0000 11400000.0000 4470000.0000 PE(22:4(7Z_10Z_13Z_16Z)/P-18:1(11Z)) 491000.0000 1110000.0000 1650000.0000 423000.0000 117000000.0000 95400000.0000 71000000.0000 105000000.0000 112000000.0000 86200000.0000 1810000.0000 11100000.0000 11700000.0000 986000.0000 918000.0000 1050000.0000 953000.0000 PE(22:5(4Z_7Z_10Z_13Z_16Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z)) 31600000.0000 52300000.0000 46700000.0000 415000.0000 579000.0000 439000.0000 398000.0000 441000.0000 7670000.0000 3850000.0000 4840000.0000 Pentacosanoylglycine 54200000.0000 79500000.0000 66200000.0000 269000.0000 286000.0000 560000.0000 101000000.0000 88700000.0000 53400000.0000 56900000.0000 40700000.0000 74200000.0000 39200000.0000 41600000.0000 32900000.0000 683000.0000 1160000.0000 308000.0000 46200000.0000 37600000.0000 35900000.0000 PG(16:0/16:0) 365000000.0000 269000000.0000 301000000.0000 178000000.0000 208000000.0000 206000000.0000 153000000.0000 108000000.0000 333000000.0000 175000000.0000 124000000.0000 169000000.0000 205000000.0000 162000000.0000 181000000.0000 239000000.0000 186000000.0000 174000000.0000 105000000.0000 76000000.0000 71500000.0000 213000000.0000 173000000.0000 167000000.0000 PG(16:0/20:3(5Z_8Z_11Z)) 423000.0000 537000.0000 958000.0000 5980000.0000 3530000.0000 3110000.0000 453000.0000 PG(18:0/18:0) 40400000.0000 40600000.0000 20700000.0000 37600000.0000 51000000.0000 36100000.0000 470000.0000 510000.0000 12000000.0000 499000.0000 424000.0000 PG(18:0/22:5(4Z_7Z_10Z_13Z_16Z)) 4480000.0000 2300000.0000 2410000.0000 1070000.0000 2030000.0000 2010000.0000 2340000.0000 2660000.0000 2240000.0000 10600000.0000 8740000.0000 7900000.0000 71700000.0000 53000000.0000 59900000.0000 1100000.0000 695000.0000 2020000.0000 9830000.0000 2450000.0000 3190000.0000 2080000.0000 427000.0000 1380000.0000 PG(18:0/22:6(4Z_7Z_10Z_13Z_16Z_19Z)) 20300000.0000 14500000.0000 17000000.0000 7120000.0000 5930000.0000 5920000.0000 2740000.0000 14000000.0000 9980000.0000 22000000.0000 24900000.0000 23200000.0000 183000000.0000 197000000.0000 169000000.0000 5270000.0000 6320000.0000 4810000.0000 547000.0000 4620000.0000 4370000.0000 11400000.0000 9690000.0000 10500000.0000 PGF2a ethanolamide 43300000.0000 16700000.0000 7090000.0000 12500000.0000 45800000.0000 46500000.0000 39000000.0000 26100000.0000 21900000.0000 2270000.0000 16700000.0000 14000000.0000 370000.0000 306000.0000 64300000.0000 49000000.0000 57600000.0000 31800000.0000 20800000.0000 14100000.0000 PGP(16:0/22:5(4Z_7Z_10Z_13Z_16Z)) 6810000.0000 5620000.0000 7140000.0000 1290000.0000 444000.0000 38600000.0000 27500000.0000 27700000.0000 PGP(16:0/22:6(4Z_7Z_10Z_13Z_16Z_19Z)) 3890000.0000 8140000.0000 7750000.0000 435000.0000 1800000.0000 2730000.0000 4690000.0000 2480000.0000 7280000.0000 4660000.0000 5230000.0000 8230000.0000 4100000.0000 4380000.0000 8130000.0000 3530000.0000 3590000.0000 4590000.0000 452000.0000 2780000.0000 PGP(18:0/18:1(11Z)) 18300000.0000 13400000.0000 14200000.0000 5300000.0000 5360000.0000 5360000.0000 7260000.0000 5350000.0000 2270000.0000 7230000.0000 6940000.0000 5770000.0000 8360000.0000 3550000.0000 3320000.0000 6350000.0000 2820000.0000 1640000.0000 46800000.0000 11700000.0000 10600000.0000 19200000.0000 16600000.0000 14300000.0000 PGP(18:0/20:3(5Z_8Z_11Z)) 22300000.0000 25500000.0000 16100000.0000 11000000.0000 15700000.0000 13800000.0000 26200000.0000 19800000.0000 6520000.0000 4700000.0000 9560000.0000 7400000.0000 10400000.0000 59500000.0000 9600000.0000 283000000.0000 313000000.0000 282000000.0000 72300000.0000 10500000.0000 11000000.0000 38000000.0000 28500000.0000 28000000.0000 PGP(18:3(6Z_9Z_12Z)/18:3(6Z_9Z_12Z)) 45200000.0000 45200000.0000 31200000.0000 32000000.0000 23400000.0000 22700000.0000 43400000.0000 28900000.0000 26200000.0000 53200000.0000 24600000.0000 3140000.0000 54500000.0000 25200000.0000 32300000.0000 61700000.0000 31200000.0000 22800000.0000 22900000.0000 15800000.0000 16800000.0000 26700000.0000 18900000.0000 19200000.0000 Phosphohydroxypyruvic acid 1550000.0000 567000.0000 290000.0000 305000.0000 6920000.0000 4540000.0000 2010000.0000 3670000.0000 1310000.0000 2520000.0000 Phytoene 4210000.0000 1990000.0000 2170000.0000 310000.0000 Phytosphingosine 301000.0000 599000.0000 280000000.0000 173000000.0000 185000000.0000 701000000.0000 396000000.0000 400000000.0000 Phytosphingosine-1-P 277000.0000 305000.0000 313000.0000 5650000.0000 22200000.0000 5900000.0000 704000.0000 290000.0000 266000.0000 PI(16:0/16:0) 116000000.0000 92000000.0000 91400000.0000 2180000.0000 3150000.0000 3250000.0000 7500000.0000 4270000.0000 6040000.0000 4770000.0000 399000.0000 9950000.0000 5130000.0000 6460000.0000 10000000.0000 4840000.0000 5990000.0000 11900000.0000 8700000.0000 8440000.0000 9970000.0000 5860000.0000 6610000.0000 PI(16:0/16:2(9Z_12Z)) 407000.0000 3950000.0000 9060000.0000 9290000.0000 1810000.0000 563000.0000 PI(16:0/18:1(11Z)) 7940000.0000 13200000.0000 12300000.0000 4910000.0000 2840000.0000 3470000.0000 6680000.0000 6600000.0000 5560000.0000 6890000.0000 5950000.0000 3100000.0000 3750000.0000 1160000.0000 4070000.0000 4730000.0000 2950000.0000 3240000.0000 113000000.0000 4410000.0000 7690000.0000 13900000.0000 15100000.0000 14700000.0000 PI(16:0/20:0) 18300000.0000 15800000.0000 18200000.0000 2110000.0000 4250000.0000 5180000.0000 9070000.0000 8380000.0000 5690000.0000 13800000.0000 12300000.0000 17500000.0000 13200000.0000 23400000.0000 18000000.0000 9460000.0000 7740000.0000 8660000.0000 29800000.0000 6890000.0000 11700000.0000 27600000.0000 19300000.0000 19000000.0000 PI(16:0/20:3(5Z_8Z_11Z)) 756000.0000 4540000.0000 4070000.0000 4730000.0000 6000000.0000 15400000.0000 30200000.0000 47600000.0000 6410000.0000 3410000.0000 3700000.0000 2780000.0000 1400000.0000 649000.0000 599000.0000 PI(16:0/22:2(13Z_16Z)) 146000000.0000 120000000.0000 118000000.0000 46600000.0000 58000000.0000 56800000.0000 91800000.0000 73400000.0000 73600000.0000 73100000.0000 70800000.0000 70100000.0000 66100000.0000 37800000.0000 46500000.0000 55700000.0000 27500000.0000 38300000.0000 332000000.0000 134000000.0000 115000000.0000 103000000.0000 94400000.0000 81900000.0000 PI(18:0/22:6(4Z_7Z_10Z_13Z_16Z_19Z)) 2880000.0000 828000.0000 1290000.0000 1320000.0000 2040000.0000 1810000.0000 2870000.0000 614000.0000 7260000.0000 9580000.0000 506000.0000 9680000.0000 10800000.0000 18400000.0000 11500000.0000 7370000.0000 1650000.0000 6850000.0000 6920000.0000 PIP(16:0/20:1(11Z)) 474000.0000 14600000.0000 17000000.0000 17500000.0000 28100000.0000 23500000.0000 21200000.0000 969000.0000 425000.0000 508000.0000 2380000.0000 452000.0000 Pregnetriol 2160000.0000 2800000.0000 5750000.0000 4120000.0000 2570000.0000 1500000.0000 298000.0000 Procaine 229000.0000 485000.0000 501000.0000 227000.0000 20900000.0000 15200000.0000 14400000.0000 7450000.0000 5760000.0000 5740000.0000 5120000.0000 6040000.0000 4800000.0000 281000.0000 244000.0000 263000.0000 507000.0000 8560000.0000 14200000.0000 9080000.0000 Propinol adenylate 269000.0000 116000000.0000 116000000.0000 102000000.0000 137000000.0000 126000000.0000 128000000.0000 131000000.0000 156000000.0000 158000000.0000 Propionylcholine 14800000.0000 10900000.0000 11000000.0000 5810000.0000 17000000.0000 11600000.0000 246000.0000 240000.0000 493000.0000 264000.0000 Prostaglandin E2 ethanolamide 191000000.0000 64600000.0000 74000000.0000 76600000.0000 119000000.0000 117000000.0000 96000000.0000 110000000.0000 83100000.0000 186000000.0000 194000000.0000 190000000.0000 106000000.0000 128000000.0000 147000000.0000 21500000.0000 14800000.0000 12200000.0000 261000000.0000 133000000.0000 116000000.0000 257000000.0000 101000000.0000 98100000.0000 Prostaglandin F2a 8490000.0000 10500000.0000 11000000.0000 264000.0000 267000.0000 523000.0000 263000.0000 280000.0000 278000.0000 282000.0000 PS(14:0/16:1(9Z)) 3520000.0000 2460000.0000 3930000.0000 360000.0000 356000.0000 34200000.0000 29000000.0000 22700000.0000 10400000.0000 7990000.0000 6770000.0000 7120000.0000 6440000.0000 6230000.0000 12300000.0000 5860000.0000 9730000.0000 PS(14:1(9Z)/18:3(9Z_12Z_15Z)) 157000000.0000 161000000.0000 168000000.0000 14600000.0000 15400000.0000 15300000.0000 25500000.0000 19700000.0000 17600000.0000 19700000.0000 15000000.0000 18400000.0000 25200000.0000 11800000.0000 18200000.0000 33300000.0000 27000000.0000 25400000.0000 37400000.0000 23800000.0000 28800000.0000 32600000.0000 29100000.0000 28000000.0000 PS(16:0/16:0) 68200000.0000 49000000.0000 48800000.0000 16100000.0000 34600000.0000 36000000.0000 47000000.0000 35100000.0000 29300000.0000 37400000.0000 34900000.0000 36000000.0000 31000000.0000 26700000.0000 30200000.0000 33300000.0000 29200000.0000 29500000.0000 107000000.0000 28800000.0000 24600000.0000 25500000.0000 22900000.0000 27400000.0000 PS(18:0/20:0) 72100000.0000 79900000.0000 72100000.0000 16300000.0000 371000000.0000 314000000.0000 354000000.0000 684000000.0000 591000000.0000 428000000.0000 60200000.0000 66600000.0000 62700000.0000 65200000.0000 62200000.0000 30500000.0000 30600000.0000 27900000.0000 52600000.0000 62100000.0000 42500000.0000 89100000.0000 81700000.0000 70000000.0000 Pseudoephedrine 10500000.0000 12400000.0000 12200000.0000 243000.0000 220000.0000 222000.0000 843000.0000 453000.0000 220000.0000 243000.0000 497000.0000 244000.0000 210000.0000 481000.0000 711000.0000 546000.0000 271000.0000 278000.0000 1330000.0000 213000.0000 (R)-3-Hydroxy-Octadecanoic acid 26600000.0000 17100000.0000 17300000.0000 8090000.0000 9420000.0000 9710000.0000 13900000.0000 10100000.0000 9220000.0000 18900000.0000 14700000.0000 14500000.0000 19800000.0000 12500000.0000 14100000.0000 27000000.0000 18200000.0000 18700000.0000 6270000.0000 2960000.0000 4490000.0000 16800000.0000 14700000.0000 15400000.0000 (R)-Amphetamine 5060000.0000 276000.0000 947000.0000 1350000.0000 2680000.0000 4730000.0000 2880000.0000 1010000.0000 728000.0000 1140000.0000 381000.0000 3070000.0000 2310000.0000 2170000.0000 2970000.0000 335000.0000 854000.0000 7540000.0000 289000.0000 633000.0000 427000.0000 707000.0000 603000.0000 Retil 1940000.0000 2090000.0000 3060000.0000 636000.0000 1040000.0000 593000.0000 600000.0000 5740000.0000 5360000.0000 2950000.0000 1210000.0000 2910000.0000 1410000.0000 662000.0000 300000.0000 5930000.0000 1700000.0000 1260000.0000 13700000.0000 13000000.0000 12700000.0000 Retinoic acid 742000.0000 272000.0000 307000.0000 684000.0000 999000.0000 1750000.0000 19800000.0000 17000000.0000 16700000.0000 3520000.0000 3240000.0000 3320000.0000 3490000.0000 3460000.0000 4340000.0000 3180000.0000 4340000.0000 3150000.0000 Retinoyl b-glucuronide 2550000.0000 2370000.0000 307000.0000 Ribose 1_5-bisphosphate 290000000.0000 311000000.0000 333000000.0000 7240000.0000 7570000.0000 8640000.0000 9520000.0000 8700000.0000 9100000.0000 132000000.0000 164000000.0000 168000000.0000 178000000.0000 151000000.0000 111000000.0000 91500000.0000 52900000.0000 50100000.0000 348000000.0000 269000000.0000 276000000.0000 105000000.0000 92700000.0000 88400000.0000 (S)-2_3-Epoxysqualene 19200000.0000 15500000.0000 11200000.0000 3440000.0000 4650000.0000 5420000.0000 8700000.0000 4080000.0000 5050000.0000 9780000.0000 9050000.0000 10300000.0000 14800000.0000 4770000.0000 7820000.0000 13600000.0000 7020000.0000 8520000.0000 944000.0000 302000.0000 977000.0000 2060000.0000 979000.0000 767000.0000 S-Adenosylmethionimine 267000.0000 232000.0000 2420000.0000 1760000.0000 64400000.0000 61000000.0000 55600000.0000 288000.0000 283000.0000 Selenocysteine 12900000.0000 8350000.0000 6190000.0000 4180000.0000 5650000.0000 6630000.0000 11700000.0000 7110000.0000 7650000.0000 548000.0000 295000.0000 10500000.0000 9410000.0000 10600000.0000 18500000.0000 11600000.0000 14700000.0000 SM(d17:1/24:1(15Z)) 146000000.0000 95100000.0000 94100000.0000 66400000.0000 65200000.0000 59900000.0000 52500000.0000 53900000.0000 50400000.0000 56800000.0000 64400000.0000 70600000.0000 81900000.0000 101000000.0000 87200000.0000 58300000.0000 33600000.0000 35900000.0000 64800000.0000 48900000.0000 27400000.0000 112000000.0000 119000000.0000 102000000.0000 SM(d18:0/12:0) 210000000.0000 120000000.0000 98000000.0000 104000000.0000 86600000.0000 81500000.0000 105000000.0000 84800000.0000 74200000.0000 99800000.0000 47000000.0000 68900000.0000 63400000.0000 41100000.0000 39200000.0000 49500000.0000 33100000.0000 35700000.0000 314000000.0000 163000000.0000 126000000.0000 121000000.0000 73400000.0000 92300000.0000 SM(d18:0/14:0) 556000.0000 390000.0000 1850000.0000 17800000.0000 34000000.0000 21600000.0000 19300000.0000 13400000.0000 11100000.0000 408000.0000 491000.0000 496000.0000 1130000.0000 3010000.0000 2480000.0000 SM(d18:0/26:1(17Z)) 2570000.0000 1460000.0000 2700000.0000 48800000.0000 37000000.0000 48300000.0000 47100000.0000 27100000.0000 34500000.0000 445000.0000 1210000.0000 1230000.0000 567000.0000 1060000.0000 619000.0000 1050000.0000 SM(d18:1/14:0) 745000.0000 487000.0000 474000.0000 51000000.0000 58800000.0000 53900000.0000 30300000.0000 26100000.0000 22800000.0000 369000.0000 984000.0000 360000.0000 6120000.0000 9000000.0000 436000.0000 938000.0000 SM(d19:1/24:1(15Z)) 48600000.0000 49800000.0000 47000000.0000 26100000.0000 30000000.0000 31200000.0000 26800000.0000 23900000.0000 21500000.0000 30300000.0000 28900000.0000 22100000.0000 33300000.0000 33300000.0000 43800000.0000 13000000.0000 13400000.0000 11900000.0000 48600000.0000 16900000.0000 24000000.0000 53300000.0000 46700000.0000 41100000.0000 (S)-Succinyldihydrolipoamide 29800000.0000 12800000.0000 7530000.0000 10300000.0000 13300000.0000 17800000.0000 22600000.0000 11200000.0000 15000000.0000 22300000.0000 13800000.0000 19200000.0000 1050000.0000 1090000.0000 2520000.0000 28900000.0000 6690000.0000 7140000.0000 21700000.0000 8470000.0000 8120000.0000 Stearoylethanolamide 320000.0000 287000.0000 4680000.0000 3710000.0000 3990000.0000 295000.0000 Testosterone glucuronide 9900000.0000 6400000.0000 13700000.0000 330000.0000 637000.0000 696000.0000 305000.0000 315000.0000 901000.0000 711000.0000 2270000.0000 602000.0000 747000.0000 1640000.0000 1150000.0000 2070000.0000 344000.0000 290000.0000 727000.0000 586000.0000 634000.0000 Tetracosahexaenoic acid 11800000.0000 8000000.0000 8120000.0000 250000.0000 1520000.0000 302000.0000 1050000.0000 298000.0000 266000.0000 3090000.0000 621000.0000 631000.0000 291000.0000 Tetrahydroaldosterone-3-glucuronide 8070000.0000 8310000.0000 1270000.0000 1180000.0000 416000.0000 890000.0000 1420000.0000 2080000.0000 3940000.0000 917000.0000 793000.0000 2590000.0000 3210000.0000 1440000.0000 1480000.0000 2020000.0000 3880000.0000 3480000.0000 3440000.0000 139000000.0000 117000000.0000 110000000.0000 TG(15:0/16:0/20:2(11Z_14Z))[iso6] 1670000000.0000 890000000.0000 738000000.0000 552000000.0000 638000000.0000 983000000.0000 455000000.0000 352000000.0000 311000000.0000 89900000.0000 65200000.0000 52600000.0000 56000000.0000 50500000.0000 54700000.0000 22000000.0000 27500000.0000 30300000.0000 1300000000.0000 1080000000.0000 1180000000.0000 604000000.0000 1510000000.0000 1680000000.0000 TG(15:0/16:0/20:3(8Z_11Z_14Z))[iso6] 104000000.0000 56100000.0000 49600000.0000 57500000.0000 55500000.0000 61800000.0000 195000000.0000 82100000.0000 97400000.0000 27900000.0000 24600000.0000 22000000.0000 27900000.0000 25700000.0000 27500000.0000 10200000.0000 8280000.0000 8970000.0000 251000000.0000 277000000.0000 226000000.0000 664000000.0000 308000000.0000 309000000.0000 TG(15:0/16:0/20:4(5Z_8Z_11Z_14Z))[iso6] 227000000.0000 52300000.0000 50500000.0000 30200000.0000 421000000.0000 452000000.0000 65500000.0000 37900000.0000 19200000.0000 23000000.0000 39900000.0000 34300000.0000 21800000.0000 19800000.0000 29000000.0000 6510000.0000 6900000.0000 6640000.0000 300000000.0000 71500000.0000 70800000.0000 791000000.0000 226000000.0000 220000000.0000 TG(15:0/18:1(9Z)/16:0)[iso6] 2010000000.0000 1600000000.0000 1310000000.0000 442000000.0000 413000000.0000 156000000.0000 1220000000.0000 203000000.0000 211000000.0000 161000000.0000 170000000.0000 130000000.0000 95000000.0000 126000000.0000 118000000.0000 45000000.0000 51200000.0000 44800000.0000 1130000000.0000 2390000000.0000 2150000000.0000 8610000000.0000 7140000000.0000 7460000000.0000 TG(15:0/18:1(9Z)/16:1(9Z))[iso6] 2880000.0000 2850000.0000 1200000.0000 6910000.0000 2260000.0000 6140000.0000 10600000.0000 3220000.0000 11100000.0000 3500000.0000 1420000.0000 4440000.0000 1500000.0000 2310000.0000 6380000.0000 4660000.0000 805000.0000 12400000.0000 3250000.0000 6880000.0000 39900000.0000 29900000.0000 4090000.0000 TG(16:0/14:0/16:0)[iso3] 531000.0000 31800000.0000 45600000.0000 62700000.0000 14400000.0000 13400000.0000 17000000.0000 386000.0000 598000.0000 955000.0000 611000.0000 981000.0000 TG(16:0/16:0/16:0)[iso] 131000000.0000 145000000.0000 115000000.0000 41000000.0000 56000000.0000 73000000.0000 68000000.0000 66900000.0000 52500000.0000 27900000.0000 27500000.0000 24300000.0000 18200000.0000 22300000.0000 21000000.0000 5230000.0000 7660000.0000 11100000.0000 106000000.0000 132000000.0000 105000000.0000 166000000.0000 169000000.0000 147000000.0000 TG(16:0/16:0/16:1(9Z))[iso3] 31000000.0000 7250000.0000 8230000.0000 3920000.0000 5290000.0000 15000000.0000 11200000.0000 8470000.0000 9910000.0000 1790000.0000 2290000.0000 779000.0000 2100000.0000 1660000.0000 1730000.0000 488000.0000 419000.0000 52300000.0000 11200000.0000 24500000.0000 45900000.0000 43800000.0000 36200000.0000 TG(16:0/16:0/18:1(9Z))[iso3] 53200000.0000 153000000.0000 159000000.0000 45500000.0000 50500000.0000 54900000.0000 119000000.0000 78800000.0000 82700000.0000 21000000.0000 19100000.0000 19800000.0000 12000000.0000 13000000.0000 13000000.0000 5080000.0000 6070000.0000 5660000.0000 36600000.0000 37400000.0000 46400000.0000 227000000.0000 163000000.0000 148000000.0000 TG(16:0/16:0/18:2(9Z_12Z))[iso3] 19500000.0000 9130000.0000 9010000.0000 11900000.0000 28700000.0000 30200000.0000 32700000.0000 23700000.0000 19900000.0000 3290000.0000 1850000.0000 3270000.0000 1980000.0000 4720000.0000 3120000.0000 5700000.0000 9780000.0000 1750000.0000 31500000.0000 14000000.0000 15300000.0000 13800000.0000 11400000.0000 12300000.0000 TG(16:0/16:0/20:1(11Z))[iso3] 10500000000.0000 1300000000.0000 921000000.0000 147000000.0000 256000000.0000 253000000.0000 204000000.0000 247000000.0000 195000000.0000 28600000000.0000 30700000000.0000 37500000000.0000 36000000000.0000 3030000000.0000 1660000000.0000 17700000000.0000 1370000000.0000 26300000000.0000 261000000.0000 2300000000.0000 2530000000.0000 1120000000.0000 3880000000.0000 4370000000.0000 TG(16:0/16:1(9Z)/16:1(9Z))[iso3] 4950000.0000 3110000.0000 2100000.0000 10600000.0000 27100000.0000 30500000.0000 11700000.0000 6620000.0000 5920000.0000 2420000.0000 465000.0000 2800000.0000 416000.0000 3200000.0000 942000.0000 446000.0000 1000000.0000 TG(16:0/18:0/18:2(9Z_12Z))[iso6] 501000000.0000 299000000.0000 289000000.0000 205000000.0000 218000000.0000 299000000.0000 199000000.0000 171000000.0000 150000000.0000 52600000.0000 91600000.0000 83000000.0000 5120000.0000 115000000.0000 22000000.0000 17600000.0000 17700000.0000 14900000.0000 395000000.0000 221000000.0000 329000000.0000 537000000.0000 462000000.0000 11500000.0000 TG(16:0/18:0/20:1(11Z))[iso6] 2010000000.0000 2570000000.0000 2650000000.0000 502000000.0000 552000000.0000 528000000.0000 566000000.0000 568000000.0000 567000000.0000 2670000000.0000 2130000000.0000 1710000000.0000 2030000000.0000 1720000000.0000 2130000000.0000 1240000000.0000 1120000000.0000 1070000000.0000 1290000000.0000 1340000000.0000 1280000000.0000 654000000.0000 594000000.0000 546000000.0000 TG(16:0/18:1(9Z)/20:1(11Z))[iso6] 217000000.0000 209000000.0000 190000000.0000 15100000.0000 28600000.0000 43600000.0000 109000000.0000 81300000.0000 90900000.0000 41800000.0000 36200000.0000 31800000.0000 43200000.0000 34200000.0000 37100000.0000 60300000.0000 54100000.0000 56700000.0000 241000000.0000 180000000.0000 18500000.0000 487000000.0000 287000000.0000 276000000.0000 TG(16:0/18:2(9Z_12Z)/20:1(11Z))[iso6] 192000000.0000 53800000.0000 37800000.0000 21700000.0000 14600000.0000 10600000.0000 8170000.0000 26200000.0000 27400000.0000 248000000.0000 141000000.0000 136000000.0000 377000000.0000 277000000.0000 236000000.0000 377000000.0000 237000000.0000 234000000.0000 74800000.0000 47400000.0000 69400000.0000 267000000.0000 16800000.0000 159000000.0000 TG(16:0/20:0/20:4(5Z_8Z_11Z_14Z))[iso6] 558000.0000 101000000.0000 102000000.0000 103000000.0000 174000000.0000 178000000.0000 167000000.0000 2050000.0000 1090000.0000 740000.0000 693000.0000 2680000.0000 1980000.0000 5500000.0000 6200000.0000 6850000.0000 503000.0000 TG(16:0/20:1(11Z)/20:4(5Z_8Z_11Z_14Z))[iso6] 217000000.0000 232000000.0000 220000000.0000 465000000.0000 398000000.0000 427000000.0000 481000.0000 533000.0000 560000.0000 458000.0000 TG(16:1(9Z)/14:0/16:1(9Z))[iso3] 7100000.0000 462000.0000 468000.0000 1610000.0000 536000.0000 1090000.0000 428000.0000 525000.0000 1940000.0000 1890000.0000 2410000.0000 8090000.0000 4280000.0000 5570000.0000 TG(18:0/18:2(9Z_12Z)/20:1(11Z))[iso6] 45300000.0000 56000000.0000 54900000.0000 9570000.0000 12700000.0000 30700000.0000 69400000.0000 56200000.0000 45900000.0000 8400000.0000 10800000.0000 10900000.0000 68900000.0000 83900000.0000 71200000.0000 16300000.0000 14900000.0000 15600000.0000 99900000.0000 61200000.0000 43400000.0000 63500000.0000 49900000.0000 34000000.0000 TG(18:0/20:0/20:0)[iso3] 670000000.0000 794000000.0000 709000000.0000 39400000.0000 30800000.0000 32500000.0000 52300000.0000 55000000.0000 51200000.0000 873000000.0000 704000000.0000 638000000.0000 551000000.0000 464000000.0000 525000000.0000 499000000.0000 476000000.0000 431000000.0000 360000000.0000 245000000.0000 237000000.0000 275000000.0000 234000000.0000 206000000.0000 TG(18:0/20:1(11Z)/20:4(5Z_8Z_11Z_14Z))[iso6] 296000000.0000 303000000.0000 304000000.0000 580000000.0000 609000000.0000 634000000.0000 2080000.0000 1490000.0000 707000.0000 4450000.0000 3450000.0000 2770000.0000 4760000.0000 3540000.0000 2790000.0000 950000.0000 887000.0000 950000.0000 TG(18:1(9Z)/20:1(11Z)/20:4(5Z_8Z_11Z_14Z))[iso6] 394000000.0000 384000000.0000 357000000.0000 675000000.0000 700000000.0000 647000000.0000 2200000.0000 1860000.0000 3640000.0000 3290000.0000 3030000.0000 1830000.0000 8880000.0000 7210000.0000 8290000.0000 3380000.0000 4060000.0000 4110000.0000 TG(18:2(9Z_12Z)/20:1(11Z)/20:4(5Z_8Z_11Z_14Z))[iso6] 140000000.0000 115000000.0000 117000000.0000 314000000.0000 265000000.0000 268000000.0000 794000.0000 2830000.0000 4060000.0000 7430000.0000 TG(20:0/20:1(11Z)/20:1(11Z))[iso3] 21400000.0000 11800000.0000 7550000.0000 195000000.0000 159000000.0000 147000000.0000 177000000.0000 158000000.0000 145000000.0000 7900000.0000 6280000.0000 10800000.0000 8210000.0000 7060000.0000 4870000.0000 4170000.0000 4550000.0000 5440000.0000 137000000.0000 114000000.0000 86400000.0000 4270000.0000 6410000.0000 8050000.0000 TG(20:0/20:1(11Z)/20:4(5Z_8Z_11Z_14Z))[iso6] 46500000.0000 57900000.0000 52800000.0000 10500000.0000 13000000.0000 17100000.0000 36700000.0000 19300000.0000 18700000.0000 123000000.0000 102000000.0000 109000000.0000 150000000.0000 131000000.0000 139000000.0000 1780000.0000 1250000.0000 117000000.0000 92400000.0000 57800000.0000 83600000.0000 47400000.0000 37900000.0000 TG(20:0/20:4(5Z_8Z_11Z_14Z)/20:4(5Z_8Z_11Z_14Z))[iso3] 66000000.0000 22600000.0000 18800000.0000 8970000.0000 9300000.0000 11000000.0000 24000000.0000 10100000.0000 9640000.0000 445000000.0000 391000000.0000 311000000.0000 436000000.0000 87300000.0000 404000000.0000 21200000000.0000 17300000000.0000 17300000000.0000 42200000.0000 19900000.0000 15300000.0000 46300000.0000 20100000.0000 15700000.0000 TG(20:1(11Z)/20:1(11Z)/20:1(11Z)) 84400000.0000 91200000.0000 73800000.0000 50800000.0000 537000.0000 755000.0000 TG(20:1(11Z)/20:1(11Z)/20:4(5Z_8Z_11Z_14Z))[iso3] 195000000.0000 211000000.0000 170000000.0000 44500000.0000 52600000.0000 62000000.0000 117000000.0000 76000000.0000 73100000.0000 20100000.0000 21600000.0000 25100000.0000 21200000.0000 15600000.0000 17700000.0000 7090000.0000 34200000.0000 513000000.0000 332000000.0000 232000000.0000 301000000.0000 201000000.0000 183000000.0000 TG(20:4(5Z_8Z_11Z_14Z)/14:0/18:3(9Z_12Z_15Z))[iso6] 12300000.0000 10600000.0000 13300000.0000 23100000.0000 28900000.0000 37400000.0000 26800000.0000 17700000.0000 18000000.0000 52600000.0000 30100000.0000 54300000.0000 25300000.0000 20500000.0000 36300000.0000 1140000.0000 2280000.0000 17000000.0000 14500000.0000 14800000.0000 86100000.0000 46300000.0000 29600000.0000 TG(20:4(5Z_8Z_11Z_14Z)/18:1(9Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))[iso6] 754000.0000 1420000.0000 1690000.0000 539000.0000 1870000.0000 533000.0000 543000.0000 741000.0000 641000.0000 4040000.0000 849000.0000 1830000.0000 14500000.0000 6810000.0000 10800000.0000 5900000.0000 434000.0000 4400000.0000 3920000.0000 2640000.0000 TG(20:4(5Z_8Z_11Z_14Z)/20:4(5Z_8Z_11Z_14Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))[iso3] 94900000.0000 65200000.0000 53800000.0000 28300000.0000 36800000.0000 32600000.0000 49100000.0000 38300000.0000 31900000.0000 62000000.0000 63400000.0000 67400000.0000 50900000.0000 64100000.0000 55700000.0000 3740000.0000 7860000.0000 5720000.0000 66900000.0000 38600000.0000 42100000.0000 71600000.0000 49000000.0000 42500000.0000 TG(22:5(7Z_10Z_13Z_16Z_19Z)/18:1(9Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))[iso6] 31800000.0000 13000000.0000 11900000.0000 11400000.0000 18900000.0000 19000000.0000 25000000.0000 15200000.0000 11800000.0000 8750000.0000 10500000.0000 6530000.0000 7820000.0000 4630000.0000 5300000.0000 676000.0000 1100000.0000 607000.0000 4560000.0000 16600000.0000 18300000.0000 24200000.0000 10500000.0000 10800000.0000 TG(22:5(7Z_10Z_13Z_16Z_19Z)/18:2(9Z_12Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z))[iso6] 699000000.0000 282000000.0000 266000000.0000 135000000.0000 158000000.0000 161000000.0000 271000000.0000 170000000.0000 161000000.0000 172000000.0000 157000000.0000 135000000.0000 70900000.0000 45400000.0000 47400000.0000 52000000.0000 49600000.0000 49300000.0000 458000000.0000 199000000.0000 186000000.0000 471000000.0000 245000000.0000 215000000.0000 Thymol 4890000.0000 1500000.0000 2070000.0000 293000.0000 3430000.0000 858000.0000 2100000.0000 1830000.0000 1340000.0000 2900000.0000 1860000.0000 2120000.0000 1020000.0000 1050000.0000 385000.0000 2530000.0000 9230000.0000 3600000.0000 4240000.0000 2410000.0000 5700000.0000 862000.0000 trans-D-Decenoyl-CoA 424000.0000 6360000.0000 37800000.0000 5910000.0000 998000.0000 516000.0000 11100000.0000 3300000.0000 4390000.0000 Tridecanoic acid 10300000.0000 21000000.0000 13000000.0000 18300000.0000 732000.0000 1490000.0000 698000.0000 9010000.0000 14500000.0000 33600000.0000 76800000.0000 124000000.0000 28200000.0000 27200000.0000 34800000.0000 23900000.0000 653000.0000 552000.0000 588000.0000 2160000.0000 3350000.0000 4730000.0000 Trihexosylceramide (d18:1/24:0) 524000.0000 249000000.0000 152000000.0000 121000000.0000 Trihexosylceramide (d18:1/24:1(15Z)) 1510000.0000 554000.0000 503000.0000 2050000.0000 527000.0000 450000000.0000 188000000.0000 193000000.0000 487000.0000 505000.0000 467000.0000 453000.0000 Trihexosylceramide (d18:1/9Z-18:1) 39800000.0000 30800000.0000 28400000.0000 110000000.0000 79600000.0000 85700000.0000 472000.0000 413000.0000 513000.0000 442000.0000 2960000.0000 1980000.0000 634000.0000 Triphosphate 10900000.0000 38700000.0000 16900000.0000 12300000.0000 5980000.0000 2740000.0000 3710000.0000 8740000.0000 6800000.0000 9760000.0000 2460000.0000 1550000.0000 8580000.0000 286000.0000 3330000.0000 6540000.0000 6740000.0000 8260000.0000 19300000.0000 17300000.0000 19200000.0000 17700000.0000 42700000.0000 Triterpenoid 15900000.0000 16900000.0000 15700000.0000 3300000.0000 750000.0000 1740000.0000 4150000.0000 2240000.0000 2140000.0000 21900000.0000 22500000.0000 15300000.0000 15600000.0000 20600000.0000 19100000.0000 19000000.0000 19400000.0000 16600000.0000 230000000.0000 192000000.0000 134000000.0000 Ubiquinol-6 27100000.0000 33500000.0000 13800000.0000 324000.0000 308000.0000 1940000.0000 1250000.0000 1680000.0000 2260000.0000 873000.0000 1740000.0000 1310000.0000 1330000.0000 2440000.0000 1960000.0000 1020000.0000 1670000.0000 1280000.0000 4350000.0000 444000.0000 1760000.0000 1170000.0000 Undecanoylcholine 27000000.0000 27600000.0000 34100000.0000 33600000.0000 21200000.0000 22400000.0000 325000.0000 294000.0000 288000.0000 1990000.0000 Uroporphyrinogen III 733000.0000 497000.0000 1580000.0000 386000.0000 1500000.0000 2890000.0000 5400000.0000 2920000.0000 983000000.0000 85700000.0000 104000000.0000 62100000.0000 9690000.0000 38900000.0000 10400000.0000 7940000.0000 11700000.0000 404000.0000 205000000.0000 112000000.0000 113000000.0000 Venlafaxine 1170000.0000 291000.0000 328000.0000 263000.0000 1140000.0000 2760000.0000 3600000.0000 8410000.0000 7070000.0000 8260000.0000 24700000.0000 17700000.0000 21900000.0000 357000.0000 577000.0000 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 1,11-Undecanedicarboxylic acid 245.1774 14.72 Nebraska_rt 10458 11'-Carboxy-alpha-tocotrienol 414.2727 20.24 Nebraska_rt 53481452 11-Hydroxyeicosatetraenoate glyceryl ester 395.2779 26.44 Nebraska_rt 53481455 12(13)Ep-9-KODE 311.2216 14.61 Nebraska_rt 5283007 1,25-Dihydroxyvitamin D3-26,23-lactone 445.2908 3.2 Nebraska_rt 6438368 12-Ketodeoxycholic acid 391.2843 25.46 Nebraska_rt 3080612 13,14-Dihydro-15-oxo-lipoxin A4 352.2239 15.41 Nebraska_rt 53481470 13,14-Dihydro- lipoxin A4 354.2452 14.53 Nebraska_rt 53481469 13'-carboxy-alpha-tocotrienol 454.3069 25.08 Nebraska_rt 53481462 13'-Carboxy-gama-tocopherol 446.342 14.84 Nebraska_rt 53481463 13'-carboxy-gama-tocotrienol 440.2931 24.84 Nebraska_rt 53481464 13'-hydroxy-alpha-tocotrienol 441.3358 14.88 Nebraska_rt 53481466 13-OxoODE 295.2293 14.4 Nebraska_rt 6446027 C14765 16b-Hydroxystanozolol 345.2516 25.47 Nebraska_rt 14299609 16-hydroxy hexadecanoic acid 272.2352 51.22 Nebraska_rt 7058075 19-Hydroxy-PGE2 369.2262 8.75 Nebraska_rt 5283038 1D-Myo-inositol 1,4-bisphosphate 341.0086 29.7 Nebraska_rt C01220 24,25-Dihydroxyvitamin D 417.3381 15.19 Nebraska_rt 12895043 24-Hydroxycholesterol 403.3594 28.14 Nebraska_rt 121948 C13550 2,6 dimethylheptanoyl carnitine 302.2353 25.07 Nebraska_rt 53477823 2-Arachidonylglycerol 379.2852 27.62 Nebraska_rt 5282280 C13856 2-Hexaprenyl-3-methyl-6-methoxy-1,4 benzoquinone 561.4331 28.49 Nebraska_rt 5280827 C05804 2-Hexaprenyl-6-methoxy-1,4-benzoquinol 549.4262 20.85 Nebraska_rt 53481383 2-Hydroxylauroylcarnitine 360.2754 27.69 Nebraska_rt 53481640 2-Hydroxymyristic acid 245.2121 22.05 Nebraska_rt 1563 2-Phosphoglyceric acid 187.0001 29.91 Nebraska_rt 59 2-trans,4-cis-Decadienoylcarnitine 312.2131 16.99 Nebraska_rt 53481669 3a,20b-Pregnediol 321.2795 26.56 Nebraska_rt 120059 3b-Allotetrahydrocortisol 367.2474 14.56 Nebraska_rt 12444612 3D,7D,11D-Phytanic acid 313.3122 25.22 Nebraska_rt 10380830 3-Hydroxy-5, 8-tetradecadiencarnitine 384.2706 25.35 Nebraska_rt 53481683 3-Hydroxy-cis-5-tetradecenoylcarnitine 386.2913 27.85 Nebraska_rt 53481679 3-Hydroxyhexdecanedioyl-CoA 1052.3263 8.52 Nebraska_rt 53481644 3-Methylcrotonyl-CoA 850.1687 28.72 Nebraska_rt 439869 C03069 3-O-Sulfogalactosylceramide (d18:1/24:1(15Z)) 890.6409 22.94 Nebraska_rt 24779587 C06125 3-Oxo-4,6-choladienoic acid 371.2627 25.24 Nebraska_rt 5283992 3-Oxododecanoyl-CoA 964.2745 8.32 Nebraska_rt 440604 C05263 4,4-Dimethyl-14alpha-hydroxymethyl-5alpha-cholesta-8-en-3beta-ol 445.4094 28.83 Nebraska_rt 25201302 4,4-Dimethylcholesta-8,14,24-trienol 411.365 19.47 Nebraska_rt 443212 C11455 4Alpha-hydroxymethyl-5alpha-cholesta-8,24-dien-3beta-ol 414.3499 25.66 Nebraska_rt 25202625 4Alpha-hydroxymethyl-5alpha-cholesta-8-en-3beta-ol 416.3673 28.14 Nebraska_rt 25201885 4-oxo-Retinoic acid 315.1961 13.7 Nebraska_rt 6437063 C16678 4-Phosphopantothenoylcysteine 403.0912 30.05 Nebraska_rt 440304 C04352 5,6-Dihydroxyprostaglandin F1a 389.2553 27.06 Nebraska_rt 6439819 C06475 5a-Cholesta-8,24-dien-3-one 383.3328 18.32 Nebraska_rt 22833560 5a-Cholestane-3a,7a,12a,25-tetrol 437.3611 27.42 Nebraska_rt 53477702 5b-Cholestane-3a,7a,12a,23R,25-pentol 453.3582 15.38 Nebraska_rt 21252249 5-b-Cholestane-3a ,7a ,12a-triol 421.3646 28.24 Nebraska_rt 160520 C05454 5b-Pregnediol 289.2895 27.66 Nebraska_rt 12547 5-Taurinomethyl-2-thiouridine 398.0719 30.07 Nebraska_rt 53481004 6,7-Dimethyl-8-(1-D-ribityl)lumazine 327.1345 27.63 Nebraska_rt 672 C04332 6-Hydroxy flavin adenine dinucleotide 802.1636 9.95 Nebraska_rt 7,7',8,8',11,11',12,12'-Hexahydro-y,y-Carotene 543.4887 25.12 Nebraska_rt 6436722 C05414 7a,12a-Dihydroxy-3-oxo-4-cholenoic acid 405.2618 24.25 Nebraska_rt 5283996 C15568 7'-carboxy-gama-tocotrienol 332.2023 15.23 Nebraska_rt 53481532 7-Dehydrocholesterol 385.3488 18.63 Nebraska_rt 439423 C01164 7-Ketocholesterol 401.3445 19.9 Nebraska_rt 53477696 7-Ketodeoxycholic acid 407.2777 25.72 Nebraska_rt 188292 8,11,14-Eicosatrienoic acid 307.2641 17.72 Nebraska_rt 5280581 C03242 8-iso-15-keto-PGE2 351.2154 12.42 Nebraska_rt 53477750 9'-Carboxy-gama-chromanol 376.2608 9.39 Nebraska_rt 53481536 9'-carboxy-gama-tocotrienol 372.2351 15.41 Nebraska_rt 53481537 9-Decenoylcarnitine 314.2287 23.57 Nebraska_rt 53481651 Acetylphosphate 140.9987 27.16 Nebraska_rt 186 C00227 Adenosine 268.1093 8.65 Nebraska_rt 60961 C00212 Adenosine tetraphosphate 587.9667 28.31 Nebraska_rt 14003 C03483 Adenosylcobimide-GDP 1665.6048 28.68 Nebraska_rt C06510 Aerobactin 565.2389 10.32 Nebraska_rt 123762 C05554 Alpha-CEHC 279.1591 13.91 Nebraska_rt 9943542 Aminopterin 441.1661 29.46 Nebraska_rt 2154 D02527 Angiotensin III 931.5134 29.09 Nebraska_rt 3082042 C15848 Behenic acid 341.3426 29.73 Nebraska_rt 8215 C08281 Beta-Cryptoxanthin 553.4369 16.08 Nebraska_rt 23724629 C15981 Brompheniramine 319.0792 12.59 Nebraska_rt 6834 C06857 Capryloylcholine 231.2179 28.24 Nebraska_rt 22155836 CE(14:0) 597.5579 26.59 Nebraska_rt 99486 CE(14:1(9Z)) 595.541 26.02 Nebraska_rt 53480456 CE(18:3(6Z,9Z,12Z)) 647.574 24.78 Nebraska_rt 53480458 CE(20:4(5Z,8Z,11Z,14Z) 673.5897 26.8 Nebraska_rt 6479222 C02530 CE(20:5(5Z,8Z,11Z,14Z,17Z) 671.5738 22.9 Nebraska_rt 53477889 C02530 CE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 697.5948 22.89 Nebraska_rt 53477890 C02530 CE(5:0) 471.4182 27.78 Nebraska_rt 111329 C02530 Celastrol 451.2864 23.78 Nebraska_rt 122724 Ceramide (d18:1/9Z-18:1) 564.5322 8.97 Nebraska_rt 5283563 C00195 Cer(d18:0/24:0) 652.6652 27.71 Nebraska_rt 5283577 Cer(d18:1/22:1(13Z)) 620.597 8.45 Nebraska_rt 53481052 Cervonoyl ethanolamide 373.2789 26.67 Nebraska_rt 53245830 C13828 Chitosan 1526.6457 25.68 Nebraska_rt 71853 C00734 Cholesterol sulfate 467.318 20.02 Nebraska_rt 65076 C18043 Cholesteryl acetate 429.375 28.09 Nebraska_rt 6427285 C02530 Cholic acid glucuronide 585.3294 10.73 Nebraska_rt 21252309 C03033 CL(20:1(11Z)/18:2(9Z,12Z)/18:1(11Z)/18:1(11Z)) 1484.0546 24.22 Nebraska_rt 53480388 CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/18:2(9Z,12Z)) 1545.9843 8.67 Nebraska_rt 53480446 Cotinineglucuronide 353.1318 15.27 Nebraska_rt 3398121 Cysteineglutathione disulfide 427.0919 30.26 Nebraska_rt 53477713 Cysteinylglycine 179.0517 29.47 Nebraska_rt 439498 C01419 Delphinidin 339.0297 30.52 Nebraska_rt 68245 C05908 Dextrorphan O-glucuronide 434.2139 29 Nebraska_rt 24883428 DG(14:0/15:0/0:0) 527.4721 23.2 Nebraska_rt 53477949 DG(14:0/18:1(11Z)/0:0) 567.5008 25.12 Nebraska_rt 53477952 DG(14:0/20:2(11Z,14Z)/0:0) 593.5179 29.77 Nebraska_rt 53477957 DG(14:0/22:5(4Z,7Z,10Z,13Z,16Z)/0:0) 615.494 16.07 Nebraska_rt 53477967 DG(14:1(9Z)/14:1(9Z)/0:0) 509.4205 15.14 Nebraska_rt 53477973 DG(14:1(9Z)/16:1(9Z)/0:0) 537.4531 26.47 Nebraska_rt 53477976 DG(14:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0) 585.4523 18.41 Nebraska_rt 53477991 DG(15:0/16:0/0:0) 555.5019 9.38 Nebraska_rt 14275229 DG(15:0/22:1(13Z)/0:0) 637.573 25.54 Nebraska_rt 53478016 DG(15:0/24:0/0:0) 667.6194 27.03 Nebraska_rt 53478022 DG(15:0/24:1(15Z)/0:0) 665.6048 26.42 Nebraska_rt 53478023 DG(16:0/22:4(7Z,10Z,13Z,16Z)/0:0) 645.5493 27.02 Nebraska_rt 9543803 DG(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 639.5032 25.02 Nebraska_rt 9543839 DG(18:0/22:5(4Z,7Z,10Z,13Z,16Z)/0:0) 671.5627 26.31 Nebraska_rt 53478054 DG(18:1(11Z)/22:2(13Z,16Z)/0:0) 675.5968 26.79 Nebraska_rt 53478079 DG(18:3(6Z,9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0) 637.4813 20.7 Nebraska_rt 53478130 DG(22:2(13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 721.5753 28.17 Nebraska_rt 9543967 DG(22:4(7Z,10Z,13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0) 719.5569 26.54 Nebraska_rt 53478454 DG(22:4(7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 717.5431 26.17 Nebraska_rt 9543969 Dihomo-gamma-Linolenoyl ethanolamide 350.3048 25.41 Nebraska_rt 5282272 C13828 Dihydrofolic acid 444.1629 31.61 Nebraska_rt 98792 C00415 Dihydrothymine 129.0682 12.68 Nebraska_rt 93556 C00906 Dihydroxyacetone Phosphate Acyl Ester 199.0047 29.86 Nebraska_rt 6857386 C03372 Dimethylarsinous acid 122.9808 29.5 Nebraska_rt 185792 C20300 Disialyllacto-N-tetraose 1290.4465 29.77 Nebraska_rt 3085216 D-Limonene 137.1377 28.75 Nebraska_rt 439250 C00521 Docosamide 340.3587 29.77 Nebraska_rt 76468 Dolichyl beta-D-mannosyl phosphate 1352.0517 23.16 Nebraska_rt 53481390 D-Urobilin 589.3053 16.08 Nebraska_rt 6276321 C05795 Eicosenoic acid 311.2925 28.74 Nebraska_rt 5282768 C16526 Endomorphin-2 572.2873 28.51 Nebraska_rt 5311081 Erucic acid 339.3284 29.56 Nebraska_rt 5281116 C08316 Estriol 3-sulfate 16-glucuronide 545.1721 25.61 Nebraska_rt 151223 C03033 Fructose 1,6-bisphosphate 325.0116 30.04 Nebraska_rt 172313 C00354 Gabapentin 172.1295 14.74 Nebraska_rt 3446 Galabiosylceramide (d18:1/26:0) 1002.7796 26.8 Nebraska_rt 20057280 C06126 Galactosylceramide (d18:1/14:0) 672.5465 26.28 Nebraska_rt 53481406 C02686 Gamma-Aminobutyryl-lysine 232.165 24.36 Nebraska_rt 23208897 Gamma-Glutamylcysteine 251.0724 29.82 Nebraska_rt 123938 C00669 Gamma-linolenyl carnitine 422.328 51.67 Nebraska_rt 53477819 Ganglioside GM3 (d18:0/16:0) 1155.7348 8.92 Nebraska_rt 53481191 Ganglioside GM3 (d18:0/24:0) 1267.863 25.97 Nebraska_rt 53481199 Ganglioside GM3 (d18:0/25:0) 1281.8791 25.6 Nebraska_rt 53481201 Ganglioside GM3 (d18:1/23:0) 1251.8349 24.95 Nebraska_rt 53481207 Ganglioside GT3 (d18:1/16:0) 1735.9082 28.53 Nebraska_rt 53481345 Ganglioside GT3 (d18:1/18:1(11Z)) 1761.9315 29.09 Nebraska_rt 53481347 Geranylgeranyl-PP 451.2037 29.63 Nebraska_rt 447277 C00353 Gestrinone 309.1832 16.39 Nebraska_rt 27812 Glucosylceramide (d18:1/12:0) 644.5133 25.75 Nebraska_rt 20057354 C01190 Glucosylceramide (d18:1/26:0) 840.7336 9.85 Nebraska_rt 20057359 C01190 Glucosylsphingosine 462.3402 18.3 Nebraska_rt 22833534 C03108 Glycocholic acid 466.3152 20.03 Nebraska_rt 23617285 C01921 Heptanoic acid 131.1097 23.21 Nebraska_rt 8094 C17714 Hexacosanoic acid 397.4017 29.79 Nebraska_rt 10469 Hexacosanoyl carnitine 540.495 23.67 Nebraska_rt 53477828 Hexadecanedioic acid 287.2178 14.94 Nebraska_rt 10459 C19615 Homophytanic acid 327.3314 29.67 Nebraska_rt 3080668 Homoveratric acid 197.08 27.77 Nebraska_rt 7139 Hypogeic acid 255.2342 22.8 Nebraska_rt 5318393 Indoleacetyl glutamine 304.1335 51.76 Nebraska_rt 25200879 Inositol 1,3,4,5,6-pentakisphosphate 580.8992 28.51 Nebraska_rt C01284 Iodotyrosine 307.9821 28.69 Nebraska_rt 439744 C02515 Kinetensin 4-7 573.3035 28.92 Nebraska_rt 53481567 Kyotorphin 338.1847 28.36 Nebraska_rt 123804 C02993 Lactyl-CoA 840.1404 18.52 Nebraska_rt 3081970 C00827 L-Aspartyl-4-phosphate 214.0091 26.15 Nebraska_rt 832 C03082 Leukotriene A4 319.2274 14.71 Nebraska_rt 5280383 C00909 Leukotriene F4 569.2864 28.39 Nebraska_rt 5280938 C06462 Linoleoyl ethanolamide 324.2874 26.69 Nebraska_rt 5283446 L(-)-Nicotine pestal 163.1281 14.76 Nebraska_rt 89594 C00745 L-Octanoylcarnitine 288.2195 24.61 Nebraska_rt 11953814 C02838 LPA(0:0/16:0) 411.2534 15.59 Nebraska_rt 53478599 C00416 LPA(0:0/18:0) 439.286 24.32 Nebraska_rt 53478600 C00416 L-Palmitoylcarnitine 400.345 19.36 Nebraska_rt 11953816 C02990 L-Urobilinogen 597.3656 12.62 Nebraska_rt 440783 C05789 LysoPC(14:0) 468.3117 16.95 Nebraska_rt 460604 C04230 LysoPC(14:1(9Z)) 466.2977 16.99 Nebraska_rt 24779456 C04230 LysoPC(15:0) 482.3287 19.39 Nebraska_rt 24779458 C04230 LysoPC(16:0) 496.3443 19.27 Nebraska_rt 460602 C04230 LysoPC(16:1(9Z)) 494.3219 14.78 Nebraska_rt 24779461 C04230 LysoPC(18:2(9Z,12Z)) 520.336 2.95 Nebraska_rt 11005824 C04230 LysoPC(18:3(6Z,9Z,12Z)) 518.3269 19.17 Nebraska_rt 52924045 C04230 LysoPC(18:4(6Z,9Z,12Z,15Z)) 516.3052 2.94 Nebraska_rt 52924047 C04230 LysoPC(20:3(5Z,8Z,11Z)) 546.3605 21.99 Nebraska_rt 53480467 C04230 LysoPC(20:4(5Z,8Z,11Z,14Z)) 544.3433 19.73 Nebraska_rt 24779476 C04230 LysoPC(22:0) 580.4298 14.65 Nebraska_rt 24779479 C04230 LysoPC(22:1(13Z)) 578.4216 14.66 Nebraska_rt 53480471 C04230 LysoPE(0:0/16:0) 454.2963 17.6 Nebraska_rt 53480922 LysoPE(0:0/16:1(9Z)) 452.2795 16.12 Nebraska_rt 53480923 LysoPE(0:0/18:1(11Z)) 480.3125 17.99 Nebraska_rt 53480924 LysoPE(0:0/18:2(9Z,12Z)) 478.2968 17.62 Nebraska_rt 53480926 LysoPE(0:0/18:3(6Z,9Z,12Z)) 476.2787 17.6 Nebraska_rt 53480927 LysoPE(0:0/20:1(11Z)) 508.3365 14.35 Nebraska_rt 53480931 LysoPE(0:0/20:2(11Z,14Z)) 506.3213 2.95 Nebraska_rt 53480932 LysoPE(0:0/20:3(11Z,14Z,17Z)) 504.3116 19.41 Nebraska_rt 53480933 LysoPE(0:0/20:4(5Z,8Z,11Z,14Z)) 502.2951 17.98 Nebraska_rt 53480936 LysoPE(0:0/22:5(4Z,7Z,10Z,13Z,16Z)) 528.312 17.09 Nebraska_rt 53480943 LysoPE(0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z)) 554.3243 14.71 Nebraska_rt 53480948 LysoSM(d18:1) 466.3553 13.78 Nebraska_rt 5280613 C03640 Margaroylglycine 328.2831 26.79 Nebraska_rt 17937508 MG(0:0/20:2(11Z,14Z)/0:0) 383.3156 17.7 Nebraska_rt 53480964 MG(0:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0) 377.2669 25.63 Nebraska_rt 11660820 MG(0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0) 431.3174 14.74 Nebraska_rt 53480974 MG(18:0/0:0/0:0) 359.318 20.4 Nebraska_rt 15560610 MG(18:0e/0:0/0:0) 345.341 26.39 Nebraska_rt 10860876 Molybdenum cofactor (sulfide) 539.8725 14.32 Nebraska_rt 53481396 Myristic acid 229.2166 27.77 Nebraska_rt 11005 C06424 N-Acetyl-L-glutamate 5-semialdehyde 174.0783 8.91 Nebraska_rt 192878 C01250 Neuroprotectin D1 361.2368 14.95 Nebraska_rt 16042541 N-Heptanoylglycine 188.1306 2.96 Nebraska_rt 10932172 N-Lignoceroylsphingosine 650.6491 27.08 Nebraska_rt 5789754 N,N-Dimethylaniline 122.0987 27.67 Nebraska_rt 949 C02846 Nodeca-10(Z)-enoic acid 297.2823 26.4 Nebraska_rt 5312513 C00174 Nodecanoic acid 299.2958 28.87 Nebraska_rt 12591 C16535 N-Undecanoylglycine 244.1939 27.64 Nebraska_rt 454092 Oleamide 282.2788 28.27 Nebraska_rt 5283387 C19670 O-(N-acetyl-a-neuraminosyl)-(2->3)-O-b-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-b-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-b-D-galactopyranosyl-(1->4)- D-Gluc 1364.4842 30.04 Nebraska_rt 22833674 P1,P4-Bis(5'-adenosyl) tetraphosphate 833.0221 8.9 Nebraska_rt 53477841 Palmitic acid 257.2456 26.13 Nebraska_rt 985 C00249 Palmitic amide 256.2609 28.35 Nebraska_rt 69421 Palmitoylglycine 314.2697 24.49 Nebraska_rt 151008 PC(14:0/15:0) 692.5276 25.47 Nebraska_rt 24778611 C00157 PC(14:0/18:1(11Z)) 732.5498 25.92 Nebraska_rt 24778618 C00157 PC(14:0/18:2(9Z,12Z)) 730.5377 26.74 Nebraska_rt 24778624 C00157 PC(14:0/20:5(5Z,8Z,11Z,14Z,17Z)) 752.5225 14.49 Nebraska_rt 24778635 C00157 PC(14:0/22:1(13Z)) 788.6147 23.21 Nebraska_rt 53478609 C00157 PC(14:1(9Z)/16:1(9Z)) 702.5049 15.31 Nebraska_rt 52922252 C00157 PC(14:1(9Z)/18:4(6Z,9Z,12Z,15Z)) 724.4901 14.26 Nebraska_rt 52922270 C00157 PC(14:1(9Z)/P-16:0) 688.5283 16.29 Nebraska_rt 53478639 C00157 PC(14:1(9Z)/P-18:1(11Z)) 714.5428 13.46 Nebraska_rt 53478643 C00157 PC(15:0/16:1(9Z)) 718.5425 25.56 Nebraska_rt 24778657 C00157 PC(15:0/20:3(5Z,8Z,11Z)) 770.5657 26.28 Nebraska_rt 53478647 C00157 PC(15:0/20:4(5Z,8Z,11Z,14Z)) 768.5568 26.09 Nebraska_rt 52922330 C00157 PC(15:0/22:0) 804.6468 25.44 Nebraska_rt 52922334 C00157 PC(15:0/22:1(13Z)) 802.6357 18 Nebraska_rt 53478651 C00157 PC(15:0/22:2(13Z,16Z)) 800.6148 27.08 Nebraska_rt 52922338 C00157 PC(15:0/24:1(15Z)) 830.6665 18.92 Nebraska_rt 53478659 C00157 PC(16:1(9Z)/22:2(13Z,16Z)) 812.6138 24.04 Nebraska_rt 52922473 C00157 PC(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 834.6021 24.65 Nebraska_rt 24778876 C00157 PC(18:1(9Z)/18:1(9Z)) 786.6053 22.99 Nebraska_rt 6437081 C00157 PC(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 830.5725 23.49 Nebraska_rt 24778983 C00157 PC(18:3(6Z,9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z)) 802.5403 17.05 Nebraska_rt 52922807 C00157 PC(18:3(6Z,9Z,12Z)/P-18:1(11Z)) 766.5762 24.78 Nebraska_rt 53478827 C00157 PC(18:4(6Z,9Z,12Z,15Z)/P-16:0) 738.5417 24.03 Nebraska_rt 53478871 C00157 PC(20:0/24:0) 902.7619 27.8 Nebraska_rt 53478885 C00157 PC(20:2(11Z,14Z)/P-18:1(11Z)) 796.6205 25.57 Nebraska_rt 53478939 C00157 PC(20:3(5Z,8Z,11Z)/P-18:1(11Z)) 794.6111 25.56 Nebraska_rt 53479005 C00157 PC(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 854.5676 22.17 Nebraska_rt 52923327 C00157 PC(20:4(5Z,8Z,11Z,14Z)/P-18:1(11Z)) 792.5921 24.28 Nebraska_rt 53479053 C00157 PC(20:5(5Z,8Z,11Z,14Z,17Z)/P-18:1(11Z)) 790.5772 26.45 Nebraska_rt 53479143 C00157 PC(22:0/24:1(15Z)) 928.7695 27.41 Nebraska_rt 24779122 C00157 PC(22:0/P-18:1(11Z)) 828.6879 28.13 Nebraska_rt 53479161 C00157 PC(22:4(7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 882.5969 25.11 Nebraska_rt 52923669 C00157 PC(22:5(4Z,7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 880.5851 22.33 Nebraska_rt 53479327 C00157 PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/P-18:1(11Z)) 816.592 26.37 Nebraska_rt 53479427 C00157 PC(24:0/24:1(15Z)) 956.8032 27.81 Nebraska_rt 53479477 C00157 PC(24:1(15Z)/24:1(15Z)) 954.7908 28.06 Nebraska_rt 6452499 C00157 PC(24:1(15Z)/P-18:1(11Z)) 854.6994 28.12 Nebraska_rt 53479547 C00157 PC(o-18:0/24:0) 860.7427 31.97 Nebraska_rt 53481717 PE(14:0/14:0) 636.4645 15.69 Nebraska_rt 9852308 C00350 PE(14:0/14:1(9Z)) 634.4411 12.61 Nebraska_rt 52924113 C00350 PE(14:0/P-18:1(11Z)) 674.51 10.46 Nebraska_rt 53479561 C00350 PE(14:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 734.475 14.7 Nebraska_rt 52924156 C00350 PE(14:1(9Z)/P-16:0) 646.4799 19.22 Nebraska_rt 53479571 C00350 PE(15:0/18:4(6Z,9Z,12Z,15Z)) 698.4768 15.17 Nebraska_rt 52924165 C00350 PE(15:0/P-16:0) 662.5081 19.73 Nebraska_rt 53479583 C00350 PE(16:0/P-18:1(11Z)) 702.5438 16.86 Nebraska_rt 53479594 C00350 PE(16:1(9Z)/P-18:1(11Z)) 700.5268 12.82 Nebraska_rt 53479607 C00350 PE(18:1(11Z)/22:2(13Z,16Z)) 798.6 20.23 Nebraska_rt 53479639 C00350 PE(18:3(6Z,9Z,12Z)/P-16:0) 698.5136 23.28 Nebraska_rt 53479681 C00350 PE(18:4(6Z,9Z,12Z,15Z)/P-18:1(11Z)) 722.5118 15.59 Nebraska_rt 53479707 C00350 PE(20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 820.5816 25.83 Nebraska_rt 52924877 C00350 PE(20:1(11Z)/24:1(15Z)) 856.6752 22.58 Nebraska_rt 53479725 C00350 PE(20:5(5Z,8Z,11Z,14Z,17Z)/24:1(15Z)) 848.6202 21.96 Nebraska_rt 53479838 C00350 PE(22:4(7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 840.5521 25.47 Nebraska_rt 52923868 C00350 PE(22:4(7Z,10Z,13Z,16Z)/P-18:1(11Z)) 778.5785 23.7 Nebraska_rt 53479907 C00350 PE(22:5(4Z,7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 838.5359 8.71 Nebraska_rt 53479935 C00350 Pentacosanoylglycine 440.4151 29.67 Nebraska_rt 53481662 PG(16:0/16:0) 723.5144 15.58 Nebraska_rt 446440 PG(16:0/20:3(5Z,8Z,11Z)) 773.5296 23.2 Nebraska_rt 53480603 PG(18:0/18:0) 779.5814 23.7 Nebraska_rt 24779552 PG(18:0/22:5(4Z,7Z,10Z,13Z,16Z)) 825.5631 24.41 Nebraska_rt 53480612 PG(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 823.554 24.44 Nebraska_rt 24779554 PGF2a ethanolamide 398.2904 27.07 Nebraska_rt 53481911 C13828 PGP(16:0/22:5(4Z,7Z,10Z,13Z,16Z)) 877.4954 28.73 Nebraska_rt 53481804 PGP(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 875.4827 28.51 Nebraska_rt 53481806 PGP(18:0/18:1(11Z)) 857.5347 23.87 Nebraska_rt 53481823 PGP(18:0/20:3(5Z,8Z,11Z)) 881.5344 23.66 Nebraska_rt 53481828 PGP(18:3(6Z,9Z,12Z)/18:3(6Z,9Z,12Z)) 847.4548 11.57 Nebraska_rt 53481886 Phosphohydroxypyruvic acid 184.9805 28.25 Nebraska_rt 105 C03232 Phytoene 545.5038 25.77 Nebraska_rt 5280784 C05413 Phytosphingosine 318.2989 27.89 Nebraska_rt 122121 C12144 Phytosphingosine-1-P 398.2628 23.85 Nebraska_rt 53481399 PI(16:0/16:0) 811.5367 14.32 Nebraska_rt C00626 PI(16:0/16:2(9Z,12Z)) 807.5004 8.73 Nebraska_rt PI(16:0/18:1(11Z)) 837.5473 23.92 Nebraska_rt PI(16:0/20:0) 867.593 24.23 Nebraska_rt PI(16:0/20:3(5Z,8Z,11Z)) 861.554 29.51 Nebraska_rt PI(16:0/22:2(13Z,16Z)) 891.5999 24.08 Nebraska_rt PI(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 911.5646 19.14 Nebraska_rt PIP(16:0/20:1(11Z)) 945.5501 24.19 Nebraska_rt 53480124 C00626 Pregnetriol 337.2764 25.92 Nebraska_rt 3032833 Procaine 237.1589 12.79 Nebraska_rt Propinol adenylate 404.097 30.31 Nebraska_rt 440863 C05983 Propionylcholine 161.1399 25.08 Nebraska_rt 75612 Prostaglandin E2 ethanolamide 396.2764 25.84 Nebraska_rt 35021785 Prostaglandin F2a 355.2487 14.43 Nebraska_rt 5283078 C00639 PS(14:0/16:1(9Z)) 706.462 15.42 Nebraska_rt 52926036 PS(14:1(9Z)/18:3(9Z,12Z,15Z)) 728.4501 14.42 Nebraska_rt 52925233 PS(16:0/16:0) 736.5083 23.9 Nebraska_rt 3081382 C02737 PS(18:0/20:0) 820.6032 26.39 Nebraska_rt 52926069 C02737 Pseudoephedrine 166.1233 14.49 Nebraska_rt 7028 C02765 (R)-3-Hydroxy-Octadecanoic acid 301.2781 25.29 Nebraska_rt 5312838 (R)-Amphetamine 136.1082 24.88 Nebraska_rt 32893 C07514 Retil 285.223 24.5 Nebraska_rt 638015 C00376 Retinoic acid 301.2166 16.46 Nebraska_rt 444795 C00777 Retinoyl b-glucuronide 477.2487 9.24 Nebraska_rt 5281877 C11061 Ribose 1,5-bisphosphate 310.9916 29.58 Nebraska_rt 14035695 C01151 (S)-2,3-Epoxysqualene 427.3921 28.52 Nebraska_rt 53477723 C01054 S-Adenosylmethionimine 356.1625 16.62 Nebraska_rt 439415 C01137 Selenocysteine 168.9662 28.09 Nebraska_rt 25076 C05688 SM(d17:1/24:1(15Z)) 800.6815 26.68 Nebraska_rt 52931208 SM(d18:0/12:0) 651.5451 24.77 Nebraska_rt 53481358 C00550 SM(d18:0/14:0) 677.56 24.63 Nebraska_rt 44260138 C00550 SM(d18:0/26:1(17Z)) 841.7197 28.2 Nebraska_rt 44260128 C00550 SM(d18:1/14:0) 675.5478 24.06 Nebraska_rt 11433862 SM(d19:1/24:1(15Z)) 828.7083 26.64 Nebraska_rt 52931224 C00550 (S)-Succinyldihydrolipoamide 308.1025 27.17 Nebraska_rt 439425 C01169 Stearoylethanolamide 328.319 28.25 Nebraska_rt 27902 Testosterone glucuronide 465.2529 15.08 Nebraska_rt 108192 C11134 Tetracosahexaenoic acid 357.2806 13.92 Nebraska_rt 11792612 Tetrahydroaldosterone-3-glucuronide 541.264 28.21 Nebraska_rt 167918 C03033 TG(15:0/16:0/20:2(11Z,14Z))[iso6] 845.7607 28.1 Nebraska_rt 53481032 TG(15:0/16:0/20:3(8Z,11Z,14Z))[iso6] 843.7468 27.78 Nebraska_rt 53481033 TG(15:0/16:0/20:4(5Z,8Z,11Z,14Z))[iso6] 841.7287 27.5 Nebraska_rt 53481034 TG(15:0/18:1(9Z)/16:0)[iso6] 819.7429 28.01 Nebraska_rt 53481037 TG(15:0/18:1(9Z)/16:1(9Z))[iso6] 817.7243 24.01 Nebraska_rt 53481038 TG(16:0/14:0/16:0)[iso3] 779.7115 28.11 Nebraska_rt 545606 TG(16:0/16:0/16:0)[iso] 807.7451 28.14 Nebraska_rt 11147 TG(16:0/16:0/16:1(9Z))[iso3] 805.7279 27.82 Nebraska_rt 9543986 C00422 TG(16:0/16:0/18:1(9Z))[iso3] 833.7573 28.14 Nebraska_rt 25240460 C00422 TG(16:0/16:0/18:2(9Z,12Z))[iso3] 831.7403 27.92 Nebraska_rt 25240356 C00422 TG(16:0/16:0/20:1(11Z))[iso3] 861.7877 29.18 Nebraska_rt 9544062 C00422 TG(16:0/16:1(9Z)/16:1(9Z))[iso3] 803.7152 28.03 Nebraska_rt 9543987 C00422 TG(16:0/18:0/18:2(9Z,12Z))[iso6] 859.7787 28.12 Nebraska_rt 9544069 C00422 TG(16:0/18:0/20:1(11Z))[iso6] 889.8219 28.82 Nebraska_rt 9544170 C00422 TG(16:0/18:1(9Z)/20:1(11Z))[iso6] 887.8057 28.22 Nebraska_rt 9544199 C00422 TG(16:0/18:2(9Z,12Z)/20:1(11Z))[iso6] 885.7894 28.07 Nebraska_rt 9544231 C00422 TG(16:0/20:0/20:4(5Z,8Z,11Z,14Z))[iso6] 911.8041 29.12 Nebraska_rt 9544514 C00422 TG(16:0/20:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso6] 909.7862 28.81 Nebraska_rt 9544572 C00422 TG(16:1(9Z)/14:0/16:1(9Z))[iso3] 775.679 28 Nebraska_rt 53480484 TG(18:0/18:2(9Z,12Z)/20:1(11Z))[iso6] 913.8211 28.22 Nebraska_rt 25240377 C00422 TG(18:0/20:0/20:0)[iso3] 947.9049 29.76 Nebraska_rt 9544551 C00422 TG(18:0/20:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso6] 937.8213 29.11 Nebraska_rt 9544904 C00422 TG(18:1(9Z)/20:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso6] 935.8042 29.07 Nebraska_rt 9544977 C00422 TG(18:2(9Z,12Z)/20:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso6] 933.7864 28.75 Nebraska_rt 9545051 C00422 TG(20:0/20:1(11Z)/20:1(11Z))[iso3] 971.9051 29.92 Nebraska_rt 9545040 C00422 TG(20:0/20:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso6] 965.8533 28.23 Nebraska_rt 9545280 C00422 TG(20:0/20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))[iso3] 959.809 26.85 Nebraska_rt 9545507 C00422 TG(20:1(11Z)/20:1(11Z)/20:1(11Z)) 969.8852 31.27 Nebraska_rt 9545117 C00422 TG(20:1(11Z)/20:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso3] 963.8405 28.21 Nebraska_rt 9545357 C00422 TG(20:4(5Z,8Z,11Z,14Z)/14:0/18:3(9Z,12Z,15Z))[iso6] 849.6948 28.12 Nebraska_rt 53480560 TG(20:4(5Z,8Z,11Z,14Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] 953.7602 25.14 Nebraska_rt 53480569 TG(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3] 975.742 26.21 Nebraska_rt 9546333 TG(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] 979.7771 27.07 Nebraska_rt 53480587 TG(22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] 977.7585 26.87 Nebraska_rt 53480589 Thymol 151.1146 25.07 Nebraska_rt 6989 C09908 trans-D-Decenoyl-CoA 920.2481 8.31 Nebraska_rt 5462212 Tridecanoic acid 215.203 30.02 Nebraska_rt 12530 C17076 Trihexosylceramide (d18:1/24:0) 1136.8074 25.44 Nebraska_rt 14184732 C04737 Trihexosylceramide (d18:1/24:1(15Z)) 1134.7874 25.44 Nebraska_rt 20057318 C04737 Trihexosylceramide (d18:1/9Z-18:1) 1050.6981 16.48 Nebraska_rt 20057314 C04737 Triphosphate 253.8748 20.75 Nebraska_rt 3440921 C00536 Triterpenoid 553.3166 29.09 Nebraska_rt 451674 C06085 Ubiquinol-6 593.4526 20.77 Nebraska_rt 5813154 Undecanoylcholine 273.2648 28.26 Nebraska_rt 53481666 Uroporphyrinogen III 837.2817 8.88 Nebraska_rt 1179 C01051 Venlafaxine 278.2168 23.28 Nebraska_rt 5656 C07187 METABOLITES_END #END