#METABOLOMICS WORKBENCH carlsoje_20140312_9386751_mwtab.txt DATATRACK_ID:55 STUDY_ID:ST000025 ANALYSIS_ID:AN000045 PROJECT_ID:PR000024 VERSION 1 CREATED_ON 2016-09-17 #PROJECT PR:PROJECT_TITLE Metabolomics Analysis of Thermally Challenged Mayfly Larvae PR:PROJECT_TYPE MS/NMR PR:PROJECT_SUMMARY The purpose of this study was to examine the metabolic profiles of mayfly PR:PROJECT_SUMMARY triangulifer) larvae subjected to a thermal challenge. This species is unusual PR:PROJECT_SUMMARY terms of its ease of culture, and its suitability as a laboratory test PR:PROJECT_SUMMARY Studies complementary to this metabolic study have focused on thermal effects PR:PROJECT_SUMMARY metabolic rates (respiration) and gene expression patterns in this species and PR:PROJECT_SUMMARY not support Prtners oxygen limitation paradigm. Our purpose here was to examine PR:PROJECT_SUMMARY an environmentally realistic thermal challenge affects the physiology of this PR:INSTITUTE North Carolina State Unversity PR:DEPARTMENT Environmental and Molecular Toxicology PR:LABORATORY Buchwalter Laboratory PR:LAST_NAME Buchwalter PR:FIRST_NAME David PR:ADDRESS North Carolina State University Raleigh, NC 27695 PR:EMAIL dbbuchwa@ncsu.edu PR:PHONE 919-513-1129 #STUDY ST:STUDY_TITLE Metabolomics Analysis of Thermally Challenged Mayfly Larvae (GCMS analysis) ST:STUDY_TYPE Metabolomic analysis of mayflies ST:STUDY_SUMMARY The purpose of this study was to examine the metabolic profiles of mayfly ST:STUDY_SUMMARY triangulifer) larvae subjected to thermal challenge. This species is unusual in ST:STUDY_SUMMARY of its ease of culture, and its suitability as a laboratory test organism. Our ST:STUDY_SUMMARY here was to examine how an environmentally realistic thermal challenge affects ST:STUDY_SUMMARY physiology of this organism. In this study, we obtained several types of insect ST:STUDY_SUMMARY and we were able to show that GC-MS Metabolomics could be used to distinguish ST:STUDY_SUMMARY the different types of larvae. ST:INSTITUTE RTI International ST:DEPARTMENT Systems and Translational Sciences (STS) ST:LABORATORY NIH Eastern Regional Comprehensive Metabolomics Resource Core (RTI RCMRC) ST:LAST_NAME Sumner ST:FIRST_NAME Susan ST:ADDRESS 3040 E. Cornwallis Road, Research Triangle Park, NC 27709, USA ST:EMAIL ssumner@rti.org ST:PHONE 919-541-7479 ST:NUM_GROUPS 7 ST:TOTAL_SUBJECTS 13 #SUBJECT SU:SUBJECT_TYPE Animal SU:SUBJECT_SPECIES Centroptilum triangulifer;Atherix;Megaloptera SU:SPECIES_GROUP Insect #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS AD_01 131221ajcsa17_1 species:Athorix Diptoa | Treatment:Athorix Diptoa control | wing pads:no wing pads SUBJECT_SAMPLE_FACTORS AD_01 131221ajcsa31_1 species:Athorix Diptoa | Treatment:Athorix Diptoa control | wing pads:no wing pads SUBJECT_SAMPLE_FACTORS Pooled QC_01 131221ajcsa09_1 species:Mayfly, Megalopterans, Athorix Diptoa | Treatment:Pooled QC sample | wing pads:no wing pads SUBJECT_SAMPLE_FACTORS Pooled QC_02 131221ajcsa15_1 species:Mayfly, Megalopterans, Athorix Diptoa | Treatment:Pooled QC sample | wing pads:no wing pads SUBJECT_SAMPLE_FACTORS Pooled QC_03 131221ajcsa21_1 species:Mayfly, Megalopterans, Athorix Diptoa | Treatment:Pooled QC sample | wing pads:no wing pads SUBJECT_SAMPLE_FACTORS Pooled QC_01 131221ajcsa23_1 species:Mayfly, Megalopterans, Athorix Diptoa | Treatment:Pooled QC sample | wing pads:no wing pads SUBJECT_SAMPLE_FACTORS Pooled QC_02 131221ajcsa29_1 species:Mayfly, Megalopterans, Athorix Diptoa | Treatment:Pooled QC sample | wing pads:no wing pads SUBJECT_SAMPLE_FACTORS Pooled QC_03 131221ajcsa35_1 species:Mayfly, Megalopterans, Athorix Diptoa | Treatment:Pooled QC sample | wing pads:no wing pads SUBJECT_SAMPLE_FACTORS MF_01 131221ajcsa11_1 species:Mayfly | Treatment:Mayfly control from different study | wing pads:no wing pads SUBJECT_SAMPLE_FACTORS MF_01 131221ajcsa24_1 species:Mayfly | Treatment:Mayfly control from different study | wing pads:no wing pads SUBJECT_SAMPLE_FACTORS Control 01 131221ajcsa12_1 species:Mayfly | Treatment:Mayfly control | wing pads:no wing pads SUBJECT_SAMPLE_FACTORS Control 02 131221ajcsa14_1 species:Mayfly | Treatment:Mayfly control | wing pads:no wing pads SUBJECT_SAMPLE_FACTORS Control 03 131221ajcsa20_1 species:Mayfly | Treatment:Mayfly control | wing pads:no wing pads SUBJECT_SAMPLE_FACTORS Control 03 131221ajcsa25_1 species:Mayfly | Treatment:Mayfly control | wing pads:no wing pads SUBJECT_SAMPLE_FACTORS Control 01 131221ajcsa26_1 species:Mayfly | Treatment:Mayfly control | wing pads:no wing pads SUBJECT_SAMPLE_FACTORS Control 02 131221ajcsa33_1 species:Mayfly | Treatment:Mayfly control | wing pads:no wing pads SUBJECT_SAMPLE_FACTORS Control X 131221ajcsa03_1 species:Mayfly | Treatment:Mayfly controlX | wing pads:wing pads SUBJECT_SAMPLE_FACTORS Control X 131221ajcsa04_1 species:Mayfly | Treatment:Mayfly controlX | wing pads:wing pads SUBJECT_SAMPLE_FACTORS Control X 131221ajcsa05_1 species:Mayfly | Treatment:Mayfly controlX | wing pads:wing pads SUBJECT_SAMPLE_FACTORS Control X 131221ajcsa06_1 species:Mayfly | Treatment:Mayfly controlX | wing pads:wing pads SUBJECT_SAMPLE_FACTORS Control X 131221ajcsa07_1 species:Mayfly | Treatment:Mayfly controlX | wing pads:wing pads SUBJECT_SAMPLE_FACTORS Control X 131221ajcsa19_1 species:Mayfly | Treatment:Mayfly controlX | wing pads:wing pads SUBJECT_SAMPLE_FACTORS Control X 131221ajcsa32_1 species:Mayfly | Treatment:Mayfly controlX | wing pads:wing pads SUBJECT_SAMPLE_FACTORS Heat Treated_03 131221ajcsa10_1 species:Mayfly | Treatment:Mayfly Heat Treated | wing pads:no wing pads SUBJECT_SAMPLE_FACTORS Heat Treated_02 131221ajcsa13_1 species:Mayfly | Treatment:Mayfly Heat Treated | wing pads:no wing pads SUBJECT_SAMPLE_FACTORS Heat Treated_01 131221ajcsa16_1 species:Mayfly | Treatment:Mayfly Heat Treated | wing pads:no wing pads SUBJECT_SAMPLE_FACTORS Heat Treated_03 131221ajcsa27_1 species:Mayfly | Treatment:Mayfly Heat Treated | wing pads:no wing pads SUBJECT_SAMPLE_FACTORS Heat Treated_02 131221ajcsa30_1 species:Mayfly | Treatment:Mayfly Heat Treated | wing pads:no wing pads SUBJECT_SAMPLE_FACTORS Heat Treated_01 131221ajcsa34_1 species:Mayfly | Treatment:Mayfly Heat Treated | wing pads:no wing pads SUBJECT_SAMPLE_FACTORS MG_01 131221ajcsa18_1 species:Megalopterans | Treatment:Megalopterans control | wing pads:no wing pads SUBJECT_SAMPLE_FACTORS MG_01 131221ajcsa28_1 species:Megalopterans | Treatment:Megalopterans control | wing pads:no wing pads #COLLECTION CO:COLLECTION_SUMMARY whole insects were collected CO:COLLECTION_PROTOCOL_COMMENTS Original culture material was obtained from the Stroud Water Research Center CO:COLLECTION_PROTOCOL_COMMENTS PA). Larvae were reared at 22C and fed a periphytic diet. When larvae reached a CO:COLLECTION_PROTOCOL_COMMENTS size, they were separated from their food source for 12 hours to evacuate gut CO:COLLECTION_PROTOCOL_COMMENTS Larvae were then divided into two treatment groups a control group maintained CO:COLLECTION_PROTOCOL_COMMENTS the culturing temperature of 22C, and a thermal challenge group. The thermal CO:COLLECTION_PROTOCOL_COMMENTS group was subjected to a temperature increase at a rate of 1C per hour. This CO:COLLECTION_PROTOCOL_COMMENTS of temperature change is commonly observed in temperate streams. When the CO:COLLECTION_PROTOCOL_COMMENTS temperature reached 30C, larvae from both control and treatment groups were CO:COLLECTION_PROTOCOL_COMMENTS frozen in liquid nitrogen in groups of 12-13 larvae. Each grouping of 12-13 CO:COLLECTION_PROTOCOL_COMMENTS comprised a composite replicate for the metabolic profiling analysis. A total CO:COLLECTION_PROTOCOL_COMMENTS 3 replicates each for the control and thermal treatments were used in this CO:COLLECTION_PROTOCOL_COMMENTS Some larvae had developed dark wing pads during the experiment. This is a CO:COLLECTION_PROTOCOL_COMMENTS that the larvae were very close to emerging from the aquatic larval phase to a CO:COLLECTION_PROTOCOL_COMMENTS sub-adult phase. Enough of these larvae were present in the control treatment CO:COLLECTION_PROTOCOL_COMMENTS be removed from the control cohort and considered as an independent sample. CO:SAMPLE_TYPE whole insect CO:VOLUMEORAMOUNT_COLLECTED 50 mg CO:STORAGE_CONDITIONS -80C #TREATMENT TR:TREATMENT_SUMMARY Metabolomics profile of mayfly larvae exposed to heat TR:TREATMENT_PROTOCOL_COMMENTS Heat Treated | Control | ControlX TR:TREATMENT Abiotic TR:ANIMAL_ACCLIMATION_DURATION exposed to heat (22C to 30C ramp); fasted for 8 hours | control (fasted for 8 TR:ANIMAL_ACCLIMATION_DURATION | control (fasted for 6 hours) #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Insect samples homogenized in 50% acetonitrile at a concentration of 50 mg/mL. SP:SAMPLEPREP_SUMMARY dried and aliquot taken for NMR. Sample returned and extract processed for SP:SAMPLEPREP_SUMMARY analysis. Samples were derivatized using 2 step derivatization method SP:SAMPLEPREP_SUMMARY with methoxy amine followed by TMS derivatization with MSTFA). SP:SAMPLEPREP_PROTOCOL_FILENAME RTI_DB_INSECT_Metabolomics_Procedure_March12_2014.docx SP:PROCESSING_METHOD Homogenization and Solvent Removal with SpeedVac SP:PROCESSING_STORAGE_CONDITIONS 4C SP:EXTRACTION_METHOD 50% Acetonitrile SP:EXTRACT_STORAGE -80C SP:SAMPLE_RESUSPENSION resuspended in D2O + Chenomix ISTD solution SP:SAMPLE_DERIVATIZATION Methoximation with methoxy amine at 40 mg/ml in pyridine followed by TMS SP:SAMPLE_DERIVATIZATION with MSTFA SP:SAMPLE_SPIKING FAMES (C8-C30) added to MSTFA as retention time markers #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY GC/MS analysis is based on Oliver Fiehn methods CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Leco Pegasus IV GC CH:COLUMN_NAME Restek Rtx-5Sil MS (30 x 0.25mm, 0.25um) CH:COLUMN_PRESSURE 10.4 psi CH:COLUMN_TEMPERATURE 50C(0.5 min)-330C(@20C/min)-330C(5 min) CH:FLOW_GRADIENT constant flow CH:FLOW_RATE 1.0 mL/min CH:INJECTION_TEMPERATURE 250C CH:RETENTION_INDEX FAMEs markers (C8-C30) CH:RETENTION_TIME FAMEs markers (C8-C30) CH:ANALYTICAL_TIME 20 minutes CH:OVEN_TEMPERATURE 50C(0.5 min)-330C(@20C/min)-330C(5 min) CH:TRANSFERLINE_TEMPERATURE 280C CH:SAMPLE_SYRINGE_SIZE 10 L #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Eastern RCMRC (RTI) AN:ACQUISITION_DATE 41629 AN:SOFTWARE_VERSION Chromatof 4.50.8.0 AN:OPERATOR_NAME James Carlson AN:DETECTOR_TYPE TOF (+ ion mode) AN:DATA_FORMAT netcdf #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Leco Pegasus IV TOF MS:INSTRUMENT_TYPE GC x GC-TOF MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:CAPILLARY_TEMPERATURE 280C (transfer line) MS:HELIUM_FLOW 1.0 ml/min MS:ION_SOURCE_TEMPERATURE 250C MS:IONIZATION_ENERGY 70 eV MS:SOURCE_TEMPERATURE 250C MS:DATAFORMAT netcdf MS:RESOLUTION_SETTING 1200 MS:SCAN_RANGE_MOVERZ 50-800 MS:SCANNING 20 spectra/sec #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples 131221ajcsa17_1 131221ajcsa31_1 131221ajcsa09_1 131221ajcsa15_1 131221ajcsa21_1 131221ajcsa23_1 131221ajcsa29_1 131221ajcsa35_1 131221ajcsa11_1 131221ajcsa24_1 131221ajcsa12_1 131221ajcsa14_1 131221ajcsa20_1 131221ajcsa25_1 131221ajcsa26_1 131221ajcsa33_1 131221ajcsa03_1 131221ajcsa04_1 131221ajcsa05_1 131221ajcsa06_1 131221ajcsa07_1 131221ajcsa19_1 131221ajcsa32_1 131221ajcsa10_1 131221ajcsa13_1 131221ajcsa16_1 131221ajcsa27_1 131221ajcsa30_1 131221ajcsa34_1 131221ajcsa18_1 131221ajcsa28_1 Factors species:Athorix Diptoa | Treatment:Athorix Diptoa control | wing pads:no wing pads species:Athorix Diptoa | Treatment:Athorix Diptoa control | wing pads:no wing pads species:Mayfly, Megalopterans, Athorix Diptoa | Treatment:Pooled QC sample | wing pads:no wing pads species:Mayfly, Megalopterans, Athorix Diptoa | Treatment:Pooled QC sample | wing pads:no wing pads species:Mayfly, Megalopterans, Athorix Diptoa | Treatment:Pooled QC sample | wing pads:no wing pads species:Mayfly, Megalopterans, Athorix Diptoa | Treatment:Pooled QC sample | wing pads:no wing pads species:Mayfly, Megalopterans, Athorix Diptoa | Treatment:Pooled QC sample | wing pads:no wing pads species:Mayfly, Megalopterans, Athorix Diptoa | Treatment:Pooled QC sample | wing pads:no wing pads species:Mayfly | Treatment:Mayfly control from different study | wing pads:no wing pads species:Mayfly | Treatment:Mayfly control from different study | wing pads:no wing pads species:Mayfly | Treatment:Mayfly control | wing pads:no wing pads species:Mayfly | Treatment:Mayfly control | wing pads:no wing pads species:Mayfly | Treatment:Mayfly control | wing pads:no wing pads species:Mayfly | Treatment:Mayfly control | wing pads:no wing pads species:Mayfly | Treatment:Mayfly control | wing pads:no wing pads species:Mayfly | Treatment:Mayfly control | wing pads:no wing pads species:Mayfly | Treatment:Mayfly controlX | wing pads:wing pads species:Mayfly | Treatment:Mayfly controlX | wing pads:wing pads species:Mayfly | Treatment:Mayfly controlX | wing pads:wing pads species:Mayfly | Treatment:Mayfly controlX | wing pads:wing pads species:Mayfly | Treatment:Mayfly controlX | wing pads:wing pads species:Mayfly | Treatment:Mayfly controlX | wing pads:wing pads species:Mayfly | Treatment:Mayfly controlX | wing pads:wing pads species:Mayfly | Treatment:Mayfly Heat Treated | wing pads:no wing pads species:Mayfly | Treatment:Mayfly Heat Treated | wing pads:no wing pads species:Mayfly | Treatment:Mayfly Heat Treated | wing pads:no wing pads species:Mayfly | Treatment:Mayfly Heat Treated | wing pads:no wing pads species:Mayfly | Treatment:Mayfly Heat Treated | wing pads:no wing pads species:Mayfly | Treatment:Mayfly Heat Treated | wing pads:no wing pads species:Megalopterans | Treatment:Megalopterans control | wing pads:no wing pads species:Megalopterans | Treatment:Megalopterans control | wing pads:no wing pads 1-monostearin 24875.0000 25027.0000 25911.0000 39491.0000 47425.0000 38390.0000 51679.0000 33464.0000 18674.0000 35774.0000 42528.0000 35605.0000 49061.0000 48047.0000 45112.0000 48701.0000 500102.0000 546187.0000 573895.0000 539082.0000 532260.0000 546499.0000 607085.0000 39327.0000 31364.0000 44129.0000 49550.0000 49499.0000 53750.0000 85510.0000 81723.0000 2_5-dihydroxypyrazine NIST 11797.0000 19422.0000 46574.0000 71606.0000 79404.0000 75295.0000 78560.0000 73802.0000 76190.0000 117959.0000 176727.0000 100647.0000 121191.0000 115113.0000 123154.0000 101293.0000 20252.0000 20713.0000 19033.0000 18773.0000 27448.0000 32901.0000 30063.0000 136657.0000 103407.0000 115312.0000 100608.0000 107502.0000 141188.0000 24614.0000 22696.0000 adenine 30687.0000 33549.0000 213887.0000 302904.0000 321129.0000 268566.0000 302382.0000 289337.0000 95709.0000 88104.0000 94094.0000 97263.0000 75415.0000 76065.0000 91759.0000 81880.0000 9260.0000 8255.0000 11190.0000 15285.0000 16799.0000 19673.0000 25738.0000 126774.0000 122935.0000 87545.0000 140445.0000 106285.0000 104454.0000 702481.0000 697104.0000 adenosine 3028.0000 5033.0000 7030.0000 20413.0000 21412.0000 9528.0000 13336.0000 18234.0000 302865.0000 507941.0000 68157.0000 91620.0000 76529.0000 73835.0000 59558.0000 100136.0000 12314.0000 13594.0000 15192.0000 14283.0000 16840.0000 27531.0000 33878.0000 365665.0000 336901.0000 116159.0000 403455.0000 415223.0000 157214.0000 9118.0000 18353.0000 adenosine-5-monophosphate 3987.0000 8468.0000 4469.0000 10845.0000 15611.0000 7523.0000 5841.0000 23789.0000 1102328.0000 2115612.0000 459985.0000 2075967.0000 2069914.0000 1956469.0000 2241014.0000 2195099.0000 538098.0000 532300.0000 445701.0000 410709.0000 436322.0000 1073379.0000 1768552.0000 2066940.0000 2097462.0000 751744.0000 2216162.0000 2209438.0000 2177835.0000 4389.0000 15934.0000 alanine 2387382.0000 939891.0000 575825.0000 6491556.0000 6361572.0000 6236770.0000 6147332.0000 6273615.0000 6733091.0000 1112925.0000 6157038.0000 6404642.0000 1106158.0000 5854227.0000 5848291.0000 5599291.0000 474756.0000 4431021.0000 4361210.0000 4283277.0000 781872.0000 4391616.0000 1918643.0000 6216404.0000 6406470.0000 6083187.0000 5590381.0000 981617.0000 3214806.0000 2851259.0000 3301341.0000 arabitol 23233.0000 23438.0000 21233.0000 25774.0000 31268.0000 31158.0000 23809.0000 30059.0000 39059.0000 57233.0000 44672.0000 38219.0000 49371.0000 53272.0000 57000.0000 57561.0000 65585.0000 66680.0000 63969.0000 63062.0000 55836.0000 66442.0000 68109.0000 20685.0000 25788.0000 27250.0000 32520.0000 37958.0000 44962.0000 20886.0000 18845.0000 arachidonic acid 60014.0000 136172.0000 76363.0000 55905.0000 122698.0000 76859.0000 146794.0000 112922.0000 419537.0000 386358.0000 436841.0000 492042.0000 403363.0000 216149.0000 216908.0000 562277.0000 120086.0000 127899.0000 129010.0000 128539.0000 73459.0000 113174.0000 112049.0000 426641.0000 465384.0000 421571.0000 452845.0000 455555.0000 390755.0000 117982.0000 123756.0000 asparagine minor 42148.0000 37118.0000 378410.0000 429883.0000 798116.0000 265938.0000 782770.0000 576296.0000 311292.0000 392759.0000 185067.0000 624352.0000 444431.0000 324375.0000 525422.0000 354357.0000 77550.0000 68742.0000 10922.0000 68698.0000 49291.0000 66882.0000 65842.0000 226003.0000 639579.0000 302848.0000 606621.0000 557994.0000 368976.0000 735842.0000 618009.0000 benzoic acid 83005.0000 87980.0000 77632.0000 103544.0000 125688.0000 116546.0000 133394.0000 93012.0000 85753.0000 99105.0000 126595.0000 105836.0000 230331.0000 270892.0000 120894.0000 118845.0000 104637.0000 105679.0000 106696.0000 105461.0000 107034.0000 104334.0000 101670.0000 103871.0000 83807.0000 91725.0000 109717.0000 112856.0000 126235.0000 106203.0000 105400.0000 butyrolactam NIST 70946.0000 85680.0000 95296.0000 119184.0000 134268.0000 131229.0000 125071.0000 119658.0000 75910.0000 106807.0000 234318.0000 227916.0000 146280.0000 245215.0000 237771.0000 246332.0000 41646.0000 46946.0000 56099.0000 61698.0000 49750.0000 78033.0000 67709.0000 224469.0000 269609.0000 235910.0000 224484.0000 248982.0000 79748.0000 124053.0000 127731.0000 cholesterol 9932.0000 10957.0000 10680.0000 21263.0000 22729.0000 20756.0000 23296.0000 20422.0000 3411.0000 10742.0000 65761.0000 34115.0000 48059.0000 43682.0000 67041.0000 46094.0000 7642.0000 6754.0000 6391.0000 5922.0000 5637.0000 5492.0000 5928.0000 44754.0000 52250.0000 32168.0000 51954.0000 70591.0000 54875.0000 30738.0000 19682.0000 citric acid 2284900.0000 2200369.0000 1398057.0000 1487313.0000 1541937.0000 1687043.0000 1671618.0000 1572258.0000 159213.0000 242164.0000 828091.0000 862753.0000 637051.0000 663452.0000 816914.0000 782457.0000 1191119.0000 1224346.0000 1200429.0000 1112887.0000 1004225.0000 1265490.0000 1314378.0000 598883.0000 609797.0000 786807.0000 591545.0000 650848.0000 748224.0000 597163.0000 589334.0000 cystine 88516.0000 137777.0000 54256.0000 162500.0000 234978.0000 195825.0000 244377.0000 180690.0000 213437.0000 527227.0000 392910.0000 379642.0000 606211.0000 722003.0000 491391.0000 460243.0000 73992.0000 74853.0000 72564.0000 67056.0000 62069.0000 75183.0000 85323.0000 345415.0000 347518.0000 442587.0000 521329.0000 474757.0000 550489.0000 13098.0000 12607.0000 dihydroxyacetone 21538.0000 20449.0000 22853.0000 33752.0000 31764.0000 20699.0000 32847.0000 24664.0000 8461.0000 6553.0000 5604.0000 6528.0000 6029.0000 5465.0000 6152.0000 6421.0000 3038.0000 3336.0000 5055.0000 4719.0000 7325.0000 7089.0000 3488.0000 6088.0000 6062.0000 4581.0000 5928.0000 5812.0000 7839.0000 4202.0000 4398.0000 dodecanol 13196.0000 23268.0000 16508.0000 19503.0000 22182.0000 22988.0000 25238.0000 24373.0000 14008.0000 52270.0000 38392.0000 23563.0000 44163.0000 44430.0000 37885.0000 39769.0000 16643.0000 20794.0000 24955.0000 30963.0000 34325.0000 49847.0000 42223.0000 41638.0000 21218.0000 21474.0000 41098.0000 40564.0000 54620.0000 28946.0000 57265.0000 erythritol 13201.0000 13578.0000 17825.0000 26905.0000 26082.0000 22951.0000 24560.0000 20687.0000 21671.0000 24261.0000 47588.0000 43942.0000 39769.0000 37946.0000 46522.0000 33468.0000 36133.0000 39399.0000 41058.0000 40802.0000 39556.0000 40216.0000 39353.0000 39310.0000 41939.0000 42331.0000 41515.0000 41795.0000 41144.0000 16900.0000 20430.0000 ethanolamine 1777620.0000 1790758.0000 3023720.0000 2980937.0000 2940651.0000 2926633.0000 2849472.0000 2880647.0000 615909.0000 658047.0000 1019305.0000 753963.0000 900604.0000 976216.0000 1002699.0000 734825.0000 290777.0000 223115.0000 227890.0000 221932.0000 209564.0000 212185.0000 236857.0000 640846.0000 618531.0000 706938.0000 645777.0000 615861.0000 681835.0000 4020652.0000 3886264.0000 fumaric acid 418969.0000 493883.0000 1994124.0000 2361889.0000 2559978.0000 2461733.0000 2482226.0000 2352279.0000 1430812.0000 1616662.0000 2184639.0000 1881191.0000 2000874.0000 1996394.0000 2112065.0000 1981589.0000 204889.0000 214377.0000 201982.0000 189613.0000 172714.0000 267319.0000 258030.0000 1881585.0000 1848808.0000 1941452.0000 1916472.0000 2046430.0000 2115130.0000 2624798.0000 2474659.0000 galactose 84332.0000 84506.0000 199677.0000 278060.0000 302437.0000 289533.0000 285846.0000 258412.0000 106566.0000 147310.0000 137171.0000 51609.0000 110106.0000 82400.0000 25163.0000 95638.0000 150885.0000 123283.0000 112992.0000 115049.0000 122711.0000 154198.0000 164631.0000 92510.0000 84134.0000 80462.0000 90081.0000 84065.0000 92313.0000 173671.0000 209611.0000 gluconic acid lactone 22436.0000 21317.0000 83984.0000 109394.0000 118473.0000 115634.0000 109890.0000 101544.0000 27690.0000 35848.0000 16165.0000 15901.0000 10896.0000 11853.0000 17739.0000 15689.0000 59654.0000 60917.0000 57751.0000 53844.0000 63478.0000 63161.0000 67256.0000 11968.0000 10416.0000 9019.0000 12398.0000 9712.0000 11145.0000 59512.0000 61419.0000 glucose 4tms 483500.0000 529651.0000 389297.0000 533246.0000 462562.0000 876078.0000 902298.0000 804424.0000 607873.0000 837147.0000 1120403.0000 1216066.0000 1050883.0000 1057816.0000 1076405.0000 1064846.0000 245283.0000 261044.0000 214366.0000 204467.0000 228228.0000 269803.0000 280992.0000 981724.0000 1041170.0000 1070993.0000 940576.0000 950612.0000 975743.0000 433659.0000 403445.0000 glucose tms4x 215129.0000 217461.0000 221943.0000 367716.0000 475370.0000 319964.0000 505036.0000 313101.0000 351704.0000 473629.0000 886941.0000 830919.0000 821864.0000 806094.0000 871593.0000 791363.0000 97560.0000 113672.0000 110154.0000 104664.0000 95745.0000 116930.0000 123115.0000 616422.0000 652823.0000 716112.0000 596210.0000 637880.0000 687626.0000 169099.0000 160828.0000 glyceric acid 328403.0000 337808.0000 346401.0000 274721.0000 434796.0000 418269.0000 428479.0000 305134.0000 153499.0000 217021.0000 311050.0000 291512.0000 348991.0000 327108.0000 286756.0000 285867.0000 194914.0000 195903.0000 195953.0000 187515.0000 186856.0000 183583.0000 172761.0000 277325.0000 253242.0000 243124.0000 254962.0000 261798.0000 262456.0000 133838.0000 102009.0000 glycine TMS1x 564494.0000 593162.0000 696412.0000 789661.0000 284500.0000 154292.0000 110562.0000 1552448.0000 779682.0000 101541.0000 83916.0000 1338036.0000 78478.0000 187896.0000 109731.0000 85961.0000 1248068.0000 721547.0000 532312.0000 472545.0000 447715.0000 1451283.0000 1002988.0000 119859.0000 1351261.0000 920062.0000 91148.0000 92552.0000 58612.0000 1289902.0000 1461143.0000 glycolic acid 8437.0000 8825.0000 13439.0000 20639.0000 13675.0000 8905.0000 8571.0000 15972.0000 12833.0000 3467.0000 4479.0000 12313.0000 1961.0000 5596.0000 4081.0000 2292.0000 15283.0000 14757.0000 14630.0000 13795.0000 14650.0000 14181.0000 13333.0000 4437.0000 11032.0000 11621.0000 2915.0000 1983.0000 858.0000 17292.0000 14910.0000 heptadecanoic acid 86146.0000 112486.0000 104411.0000 153140.0000 189007.0000 155573.0000 190508.0000 145355.0000 112390.0000 169317.0000 226148.0000 170352.0000 220765.0000 223687.0000 224076.0000 240002.0000 71385.0000 65533.0000 67629.0000 64954.0000 81126.0000 76717.0000 84246.0000 277899.0000 267328.0000 210103.0000 324576.0000 378103.0000 255137.0000 192507.0000 191279.0000 hydroxylamine 1651.0000 2122.0000 2084.0000 3508.0000 6567.0000 4798.0000 4995.0000 3877.0000 6173.0000 4958.0000 7496.0000 3672.0000 7058.0000 1231.0000 4573.0000 5218.0000 1268.0000 3251.0000 3905.0000 3747.0000 3859.0000 3938.0000 4501.0000 4982.0000 3774.0000 3271.0000 4410.0000 5224.0000 5460.0000 4242.0000 3906.0000 inosine 139863.0000 227058.0000 457966.0000 453088.0000 465186.0000 447370.0000 463540.0000 445586.0000 198062.0000 298371.0000 299440.0000 340787.0000 331997.0000 359984.0000 302743.0000 334782.0000 30560.0000 35195.0000 37990.0000 37664.0000 37777.0000 49483.0000 58516.0000 334091.0000 328568.0000 344007.0000 325049.0000 318074.0000 319628.0000 452430.0000 261501.0000 isoleucine 2335250.0000 2355671.0000 4611800.0000 4232139.0000 4128690.0000 4173947.0000 4051797.0000 4172552.0000 3949219.0000 3831991.0000 3869503.0000 3898732.0000 3919081.0000 3628749.0000 3745420.0000 3871964.0000 2386707.0000 2253348.0000 2165605.0000 2086867.0000 2082565.0000 2122080.0000 2104680.0000 4036511.0000 3945877.0000 3761597.0000 3821011.0000 3983285.0000 3642508.0000 4820279.0000 581421.0000 lactic acid 739659.0000 713557.0000 523526.0000 457502.0000 563948.0000 537469.0000 511530.0000 554848.0000 293941.0000 152255.0000 91545.0000 290637.0000 205535.0000 113551.0000 94371.0000 151728.0000 206276.0000 202660.0000 206083.0000 202150.0000 151827.0000 75597.0000 56727.0000 40155.0000 167429.0000 183944.0000 36619.0000 20940.0000 130116.0000 934209.0000 896133.0000 lauric acid 2419804.0000 2551394.0000 1359214.0000 2036784.0000 2158572.0000 2005003.0000 2097837.0000 1754119.0000 69052.0000 294180.0000 174471.0000 121300.0000 166683.0000 101126.0000 177624.0000 118974.0000 105067.0000 94960.0000 93145.0000 93947.0000 89677.0000 84074.0000 78619.0000 141415.0000 80823.0000 117909.0000 165716.0000 192653.0000 145554.0000 356679.0000 311317.0000 leucine 964410.0000 1020697.0000 3941059.0000 4070339.0000 3871978.0000 4029988.0000 4017412.0000 3734757.0000 1508888.0000 1818864.0000 3199543.0000 4189371.0000 3555773.0000 1187239.0000 1138403.0000 4108060.0000 1170734.0000 1303476.0000 1283077.0000 1312225.0000 1272042.0000 1161361.0000 1066328.0000 3495220.0000 3957234.0000 3901715.0000 434581.0000 3063775.0000 3571031.0000 3666225.0000 3559875.0000 linoleic acid 24537.0000 43537.0000 18383.0000 36813.0000 37250.0000 34022.0000 47321.0000 30039.0000 11861.0000 47802.0000 107678.0000 46949.0000 30177.0000 50961.0000 105965.0000 80148.0000 1413.0000 2050.0000 2416.0000 2101.0000 2240.0000 737.0000 3852.0000 48555.0000 65219.0000 40459.0000 55219.0000 56449.0000 76297.0000 26228.0000 30359.0000 malic acid 468341.0000 498656.0000 334823.0000 445412.0000 368563.0000 437913.0000 367628.0000 392791.0000 292264.0000 358367.0000 258314.0000 180406.0000 260222.0000 193949.0000 195819.0000 190451.0000 120155.0000 132287.0000 135230.0000 134456.0000 126134.0000 141779.0000 142101.0000 358393.0000 267336.0000 282030.0000 343161.0000 295606.0000 337649.0000 113699.0000 105548.0000 maltose 1 9794.0000 16902.0000 5509.0000 26067.0000 7072.0000 7290.0000 61642.0000 6233.0000 6961.0000 12051.0000 26964.0000 16832.0000 28209.0000 26393.0000 31281.0000 25687.0000 11868.0000 17024.0000 10582.0000 3685.0000 13801.0000 13305.0000 17608.0000 15447.0000 17241.0000 21028.0000 22607.0000 25725.0000 29928.0000 10891.0000 11303.0000 mannitol 558934.0000 1005381.0000 1089160.0000 1053048.0000 1067612.0000 1004281.0000 1041185.0000 1047635.0000 1011443.0000 968379.0000 1213287.0000 1181908.0000 1171287.0000 1098731.0000 1154124.0000 1107122.0000 671485.0000 897310.0000 662899.0000 855462.0000 933112.0000 876692.0000 612926.0000 1090250.0000 1109293.0000 1094832.0000 1042146.0000 793536.0000 1034262.0000 781556.0000 931459.0000 melezitose 671.0000 795.0000 106.0000 207.0000 294.0000 179.0000 262.0000 197.0000 174.0000 263.0000 199.0000 203.0000 207.0000 381.0000 252.0000 174.0000 11802.0000 10289.0000 8504.0000 8202.0000 10327.0000 6331.0000 4678.0000 228.0000 228.0000 191.0000 135.0000 274.0000 191.0000 160.0000 87.0000 methylmaleic acid 4248.0000 4432.0000 4166.0000 7180.0000 6021.0000 5629.0000 5575.0000 5141.0000 2474.0000 9402.0000 2732.0000 6603.0000 2801.0000 9602.0000 2612.0000 7640.0000 3382.0000 2659.0000 2457.0000 2285.0000 2106.0000 2164.0000 2235.0000 1867.0000 1463.0000 2338.0000 6843.0000 2349.0000 8961.0000 7456.0000 6096.0000 myo-inositol 488832.0000 696245.0000 469926.0000 490645.0000 488987.0000 496925.0000 484990.0000 399435.0000 93700.0000 67676.0000 85975.0000 112784.0000 97541.0000 90113.0000 76419.0000 94767.0000 174532.0000 149542.0000 142761.0000 166586.0000 152747.0000 121259.0000 104848.0000 108121.0000 106984.0000 113957.0000 94442.0000 88165.0000 89621.0000 174613.0000 164621.0000 myristic acid 435891.0000 438739.0000 393367.0000 611604.0000 641320.0000 610643.0000 635933.0000 534259.0000 389905.0000 646704.0000 1455278.0000 1057868.0000 1134442.0000 1131252.0000 1460832.0000 1161073.0000 236113.0000 213944.0000 217980.0000 205226.0000 188704.0000 228072.0000 241174.0000 1037754.0000 955633.0000 911401.0000 1047590.0000 1092893.0000 1051755.0000 373339.0000 372844.0000 octadecanol 11296.0000 15887.0000 12487.0000 46239.0000 70685.0000 61615.0000 80761.0000 74101.0000 42419.0000 146192.0000 101595.0000 91334.0000 137725.0000 162455.0000 136086.0000 135380.0000 5657.0000 5493.0000 8053.0000 7702.0000 7715.0000 6448.0000 9971.0000 83869.0000 86765.0000 108858.0000 146856.0000 146563.0000 153193.0000 19191.0000 17169.0000 oleic acid 176294.0000 242848.0000 129214.0000 200050.0000 246433.0000 246008.0000 259828.0000 232696.0000 89910.0000 84179.0000 250380.0000 174557.0000 229569.0000 226614.0000 211751.0000 219711.0000 12754.0000 17538.0000 20322.0000 21275.0000 17801.0000 30138.0000 38634.0000 174902.0000 184742.0000 237258.0000 23083.0000 171653.0000 200399.0000 157041.0000 152619.0000 ornithine 3tms minor 1421349.0000 2045502.0000 1672251.0000 1980047.0000 1731588.0000 2049825.0000 1949583.0000 1904923.0000 1965223.0000 1752275.0000 1358073.0000 1593917.0000 1114640.0000 665873.0000 893814.0000 855662.0000 768946.0000 663467.0000 598664.0000 664011.0000 433179.0000 419939.0000 438581.0000 1557607.0000 1826797.0000 1328574.0000 1172869.0000 1317213.0000 875778.0000 2270545.0000 1827126.0000 ornithine 4tms 320818.0000 242340.0000 2176366.0000 1699116.0000 1571915.0000 1287770.0000 1253385.0000 217802.0000 2819770.0000 1949645.0000 1959640.0000 1610407.0000 1555828.0000 1039529.0000 1535507.0000 2573897.0000 87170.0000 32746.0000 27094.0000 42734.0000 28635.0000 25053.0000 31077.0000 2023944.0000 1901923.0000 1897397.0000 1426293.0000 1377646.0000 2150061.0000 1369244.0000 1105554.0000 oxoproline 1050825.0000 545499.0000 5048290.0000 1084731.0000 4536239.0000 4498143.0000 4452986.0000 4726960.0000 1408237.0000 5870761.0000 5812930.0000 6339672.0000 2491240.0000 5573475.0000 5473124.0000 6004214.0000 828700.0000 414457.0000 590626.0000 1134025.0000 692516.0000 1001224.0000 972444.0000 5065175.0000 4895640.0000 5888877.0000 5661907.0000 5555815.0000 5298736.0000 4697660.0000 4296060.0000 palmitoleic acid 521472.0000 21030.0000 573154.0000 1221425.0000 1195332.0000 1175415.0000 1291531.0000 1128485.0000 1219362.0000 1685460.0000 2397947.0000 2584377.0000 1216573.0000 1783632.0000 1826060.0000 2422951.0000 135741.0000 41624.0000 143312.0000 136672.0000 125834.0000 153825.0000 167113.0000 2171457.0000 849633.0000 1591835.0000 1115231.0000 1602675.0000 1945274.0000 165653.0000 177869.0000 pantothenic acid 18790.0000 17916.0000 23794.0000 34580.0000 40249.0000 35474.0000 36996.0000 33161.0000 17396.0000 26942.0000 12189.0000 10950.0000 11454.0000 11465.0000 11766.0000 10505.0000 4057.0000 3568.0000 3356.0000 3877.0000 2498.0000 3378.0000 3483.0000 9073.0000 8803.0000 9855.0000 9389.0000 9595.0000 10022.0000 42704.0000 39019.0000 pelargonic acid 23460.0000 22315.0000 21868.0000 25535.0000 24500.0000 22733.0000 23604.0000 21944.0000 25412.0000 25931.0000 31191.0000 23422.0000 26428.0000 32593.0000 27239.0000 29118.0000 15510.0000 21599.0000 19210.0000 24402.0000 15808.0000 18004.0000 20818.0000 27073.0000 24560.0000 25986.0000 23292.0000 26263.0000 28977.0000 20108.0000 18970.0000 pelargonic acid_1 82985.0000 91213.0000 106372.0000 148037.0000 141074.0000 124001.0000 128478.0000 108965.0000 133503.0000 115051.0000 217179.0000 187127.0000 112499.0000 124815.0000 126386.0000 129338.0000 96745.0000 99688.0000 102123.0000 94762.0000 104300.0000 103033.0000 96336.0000 144948.0000 111672.0000 156686.0000 134295.0000 77381.0000 157276.0000 26208.0000 121470.0000 pipecolinic acid 47760.0000 68835.0000 38718.0000 65427.0000 59638.0000 54336.0000 59437.0000 57714.0000 13049.0000 23645.0000 34000.0000 29080.0000 32600.0000 29259.0000 29257.0000 27283.0000 5207.0000 5032.0000 4898.0000 4380.0000 4236.0000 10532.0000 10356.0000 30002.0000 33213.0000 25503.0000 29368.0000 33626.0000 25401.0000 123012.0000 121845.0000 putrescine 178163.0000 105038.0000 624148.0000 616094.0000 501225.0000 564744.0000 504083.0000 617035.0000 1370160.0000 1110875.0000 768421.0000 973944.0000 674074.0000 1068045.0000 846152.0000 710095.0000 43802.0000 20620.0000 42864.0000 44628.0000 37633.0000 45324.0000 37881.0000 1144018.0000 1177765.0000 901887.0000 757014.0000 721265.0000 795371.0000 243542.0000 299186.0000 ribitol 63303.0000 54192.0000 38056.0000 52231.0000 70624.0000 46037.0000 61498.0000 79864.0000 38792.0000 60404.0000 78749.0000 64371.0000 94439.0000 91571.0000 77733.0000 92879.0000 51156.0000 53751.0000 53322.0000 49910.0000 45193.0000 60719.0000 65482.0000 84663.0000 64437.0000 60899.0000 77687.0000 94718.0000 78158.0000 45247.0000 50265.0000 salicylic acid 3590.0000 4446.0000 5962.0000 7735.0000 7832.0000 8164.0000 8677.0000 6335.0000 5051.0000 7828.0000 8517.0000 6397.0000 8538.0000 8211.0000 8735.0000 6962.0000 3582.0000 3850.0000 4213.0000 3805.0000 3299.0000 4534.0000 4273.0000 8455.0000 6912.0000 8013.0000 7780.0000 7450.0000 8455.0000 7995.0000 5963.0000 serine 25029.0000 27532.0000 1484073.0000 1519304.0000 1437087.0000 1424298.0000 1418815.0000 1347429.0000 85423.0000 286932.0000 1594837.0000 963228.0000 196662.0000 1636366.0000 420198.0000 1442916.0000 12072.0000 13357.0000 16766.0000 15043.0000 14210.0000 31516.0000 32853.0000 1708891.0000 1320325.0000 1298129.0000 1635692.0000 1615633.0000 1598048.0000 1023930.0000 999502.0000 serine minor 2151273.0000 2296570.0000 4935767.0000 4256272.0000 4772440.0000 4902567.0000 4765317.0000 2411748.0000 4710434.0000 4545550.0000 4618328.0000 4562761.0000 4175786.0000 4481405.0000 4432459.0000 845402.0000 3772967.0000 3815308.0000 3749992.0000 3675978.0000 3608457.0000 3634440.0000 3634636.0000 4584079.0000 4511150.0000 4461137.0000 2359702.0000 4521340.0000 4113319.0000 5275563.0000 3032834.0000 spermidine TMS 3x 14513.0000 22339.0000 36654.0000 69212.0000 59154.0000 41497.0000 77485.0000 45296.0000 54053.0000 129017.0000 115540.0000 77425.0000 128047.0000 111150.0000 98560.0000 82168.0000 3542.0000 2324.0000 2120.0000 1984.0000 1928.0000 6923.0000 9898.0000 153705.0000 164333.0000 110079.0000 176893.0000 167319.0000 92567.0000 16072.0000 21233.0000 stearic acid 3313829.0000 4190895.0000 3910095.0000 3619062.0000 2010415.0000 4650884.0000 3483752.0000 3418236.0000 3714576.0000 3205115.0000 3639404.0000 4126044.0000 2035450.0000 3035698.0000 3109772.0000 3239629.0000 3539507.0000 3940600.0000 3998215.0000 3723507.0000 3047682.0000 4215632.0000 4317409.0000 3118786.0000 1448061.0000 3697651.0000 875654.0000 3088751.0000 2400964.0000 4355999.0000 4250309.0000 threonine minor 1429880.0000 1530553.0000 4106906.0000 4242061.0000 4224221.0000 4298128.0000 4326315.0000 4089789.0000 4278098.0000 4803965.0000 4853240.0000 4548485.0000 4708850.0000 4766437.0000 4591170.0000 4590175.0000 1939616.0000 1914979.0000 1867038.0000 1815444.0000 1776928.0000 1808785.0000 1903611.0000 4630871.0000 4545006.0000 4742011.0000 4637456.0000 4670385.0000 4515142.0000 4029272.0000 3906629.0000 tocopherol alpha- 1365.0000 1601.0000 1020.0000 2538.0000 2571.0000 2287.0000 2649.0000 2684.0000 614.0000 2350.0000 9967.0000 6272.0000 5599.0000 5253.0000 9456.0000 7683.0000 4042.0000 3370.0000 3203.0000 2959.0000 2794.0000 3097.0000 3121.0000 5197.0000 6276.0000 5188.0000 5458.0000 7586.0000 8302.0000 195.0000 270.0000 trans-4-hydroxyproline 132180.0000 161553.0000 146721.0000 207533.0000 225008.0000 213259.0000 217340.0000 172719.0000 36052.0000 63935.0000 178775.0000 113506.0000 186773.0000 170141.0000 166432.0000 110605.0000 17444.0000 2794.0000 4467.0000 3829.0000 18463.0000 20194.0000 6425.0000 84573.0000 85682.0000 93960.0000 79386.0000 93414.0000 115198.0000 303055.0000 220920.0000 tyrosine 37937.0000 46008.0000 4443003.0000 4354173.0000 700988.0000 4369254.0000 4097963.0000 763042.0000 4111747.0000 3771073.0000 3618857.0000 1295194.0000 3537528.0000 668767.0000 3478642.0000 3558307.0000 312019.0000 229179.0000 282174.0000 341258.0000 336361.0000 982466.0000 1179175.0000 994923.0000 1070453.0000 3644885.0000 3625534.0000 3585839.0000 3304319.0000 3533204.0000 2743976.0000 tyrosine minor with glucose contaminant ions 338799.0000 338776.0000 3305750.0000 3139001.0000 3242132.0000 900985.0000 3189884.0000 2812088.0000 2672799.0000 2221680.0000 2377339.0000 2843954.0000 2058436.0000 1420326.0000 2290344.0000 1627640.0000 2430607.0000 2594877.0000 2574302.0000 2442275.0000 2374135.0000 2550113.0000 2481966.0000 2469600.0000 2780896.0000 2329556.0000 2369553.0000 2283433.0000 1528195.0000 3065159.0000 3101603.0000 urea 4166.0000 4611.0000 13112.0000 15081.0000 17820.0000 9132.0000 17090.0000 13357.0000 9179.0000 19978.0000 22093.0000 14984.0000 20420.0000 17114.0000 3333.0000 13606.0000 4528.0000 5911.0000 5720.0000 7137.0000 6325.0000 5221.0000 4712.0000 26635.0000 12921.0000 12354.0000 18127.0000 3758.0000 15670.0000 8179.0000 14152.0000 uridine 3709.0000 17340.0000 33749.0000 104403.0000 130373.0000 123017.0000 147503.0000 112667.0000 34650.0000 92897.0000 114004.0000 101770.0000 147480.0000 160459.0000 146424.0000 142687.0000 1583.0000 1637.0000 2186.0000 2460.0000 3099.0000 7065.0000 8079.0000 66010.0000 90106.0000 109161.0000 139878.0000 142996.0000 131274.0000 95611.0000 126456.0000 uridine_1 56812.0000 72250.0000 86948.0000 73281.0000 79887.0000 75040.0000 85723.0000 60219.0000 28388.0000 76284.0000 130500.0000 65817.0000 141547.0000 128034.0000 118310.0000 97911.0000 188564.0000 205839.0000 212626.0000 186368.0000 185085.0000 192947.0000 182942.0000 96826.0000 71374.0000 74523.0000 107207.0000 110135.0000 151561.0000 88808.0000 86461.0000 valine 2390626.0000 1308259.0000 4093551.0000 4326135.0000 1478461.0000 1392866.0000 1392481.0000 2238773.0000 3337881.0000 1778508.0000 1166437.0000 929922.0000 2047247.0000 2387954.0000 1821528.0000 2769489.0000 2367608.0000 3072686.0000 3101404.0000 1469155.0000 2986932.0000 2805537.0000 2705124.0000 1450049.0000 2741381.0000 1456785.0000 1977849.0000 1638281.0000 1500248.0000 786348.0000 1644807.0000 valine 1TMS 45892.0000 59473.0000 317198.0000 297127.0000 287334.0000 266907.0000 260184.0000 230835.0000 355469.0000 162019.0000 202747.0000 318689.0000 78662.0000 187072.0000 185530.0000 233749.0000 71673.0000 73107.0000 67218.0000 60347.0000 60525.0000 69849.0000 69278.0000 180236.0000 349677.0000 338692.0000 104581.0000 99387.0000 57382.0000 238825.0000 239671.0000 xanthine 1784.0000 41555.0000 101607.0000 152138.0000 167240.0000 158470.0000 168401.0000 143510.0000 35114.0000 66730.0000 1802.0000 2037.0000 1862.0000 1727.0000 2066.0000 1846.0000 170.0000 171.0000 248.0000 221.0000 312.0000 450.0000 435.0000 2317.0000 2552.0000 2484.0000 2833.0000 2761.0000 2057.0000 199547.0000 181607.0000 xylose 2853.0000 2749.0000 5156.0000 7834.0000 8801.0000 6969.0000 7790.0000 6319.0000 8849.0000 15405.0000 14866.0000 12195.0000 16418.0000 14740.0000 20374.0000 12096.0000 16753.0000 17792.0000 17662.0000 16735.0000 15420.0000 18831.0000 19703.0000 10433.0000 10570.0000 10756.0000 10363.0000 15099.0000 17775.0000 4454.0000 3893.0000 xylose_1 19538.0000 19026.0000 30901.0000 43122.0000 39838.0000 41657.0000 46050.0000 45974.0000 57240.0000 66623.0000 116561.0000 84609.0000 117806.0000 175422.0000 118650.0000 112110.0000 28191.0000 32457.0000 31609.0000 30507.0000 28530.0000 34488.0000 40432.0000 103000.0000 120464.0000 98559.0000 110285.0000 123159.0000 103088.0000 37610.0000 33089.0000 xylose 2 2853 2749 5156 7834 8801 6969 7790 6319 8849 15405 14866 12195 16418 14740 20374 12096 16753 17792 17662 16735 15420 18831 19703 10433 10570 10756 10363 15099 17775 4454 3893 uridine-5-monophosphate 37735 27971 25289 46750 66777 64125 61460 44176 27614 57970 133531 43661 111773 67080 143461 55571 7579 7666 7846 1659 5325 4248 6864 62516 48933 63845 64501 83775 94237 11520 14071 uric acid 1384 4445 343434 362013 505512 509769 198159 495431 328079 433486 405697 436470 435251 345212 504810 268294 192207 403631 320282 207526 154853 486127 326269 310470 181374 362334 334180 316026 485111 60224 70907 uracil 22715 23374 424311 567756 565122 485103 511697 503608 956106 1065807 659075 630708 558695 560674 602415 535790 33891 47629 45791 80714 9514 30011 47559 571377 601513 591656 627795 561923 583327 192696 234224 tryptophan 325306 472199 3008740 4890739 5072026 4951667 4996030 4788116 4704592 5104002 4503685 4758704 4862677 4880135 4494378 3734583 1024581 1004635 1028154 966133 873060 1043352 1105395 4675325 4541518 4801608 4678263 4586693 4640817 4854815 4730953 thymine 15040 17405 33467 67005 73925 64254 74727 65754 91036 143721 79049 66224 67587 82667 90825 46316 1224 3901 4146 4252 3564 10658 12415 48488 67423 73264 85206 85076 77626 51825 59691 threonine 14230 31357 1183918 1054463 694512 818087 827921 749446 124283 1233350 1058356 914025 1169209 1076370 579102 744971 5126 5603 8450 8518 7468 13914 15302 1263110 589956 1141360 1127495 1053408 1065093 523107 614334 succinic acid 105398 119013 176181 139753 121468 74811 148017 131328 110023 122294 241686 101391 215198 203994 247186 219284 223592 209013 208140 200895 212727 201345 216545 251351 155206 172231 251300 259214 241084 186039 185848 proline 4936430 6496321 7585614 7704870 7543790 7640767 7129366 7315055 7406171 7410433 7429683 7619401 591813 7254473 857778 7142655 5862721 5452084 5949602 4946484 4833248 4054528 1781159 669752 7535244 1101934 484111 7204238 6951575 546252 7412915 phenylalanine 52090 40866 624315 127218 205670 983213 1692697 742264 2059609 954191 353401 1614706 528430 913632 1770315 1184702 18069 9287 10350 14130 10893 11425 11645 1697670 1650665 1043577 1302170 1516939 1074042 1511591 1339592 pentadecanoic acid 30629 40406 147950 155299 152199 132865 161758 145906 165245 212160 412811 311193 360202 378319 422465 367514 35396 25429 32136 31738 32019 30776 35884 320815 316200 293856 358400 397669 315431 113279 101238 palmitic acid 470805 490699 458281 544758 564541 533755 543831 517274 480137 550991 694751 636996 638289 626263 667657 635645 466857 425837 416440 407023 373385 445743 470112 695261 664940 635000 670050 661394 627166 499218 474617 nicotinic acid 74629 84908 362392 321573 340369 321400 336579 411439 567963 594607 857143 515636 925605 920707 574576 786542 236594 236328 234081 227956 223540 220827 223622 673781 459465 389754 466287 723987 614379 327742 296575 methionine 13781 10725 338821 286200 305506 310973 276490 265820 672370 522275 302705 358047 289002 348883 270228 311480 701 534 773 703 466 608 725 466726 388919 394144 399723 315559 319380 196348 234512 leucine with phosphate cont.ions 964410 1020697 3941059 4070339 3871978 4029988 4017412 3734757 1508888 1818864 3199543 4189371 3555773 1187239 1138403 4108060 1170734 1303476 1283077 1312225 1272042 1161361 1066328 3495220 3957234 3901715 434581 3063775 3571031 3666225 3559875 gylcine TMS1x 564494 593162 696412 789661 284500 154292 110562 1552448 779682 101541 83916 1338036 78478 187896 109731 85961 1248068 721547 532312 472545 447715 1451283 1002988 119859 1351261 920062 91148 92552 58612 1289902 1461143 glycine 1655742 1991970 5102149 4761576 4659892 4679762 4555813 4567228 4982952 474655 4915698 510745 390684 553942 4711349 4570900 3532364 3235856 3023746 2974429 2964504 3042104 2928597 4776013 4788974 4744353 4597773 219518 4571139 4648039 3652965 glutaric acid 1365 1558 4495 5117 5022 4920 6824 4174 2740 4828 5755 4410 5669 3823 5370 3449 2617 2370 2339 2262 3064 2441 2258 4184 4171 3641 4328 4564 4116 7957 7318 glucose-6-phosphate major 138733 226167 33626 65230 80514 65006 99856 63835 55667 81021 107450 64700 68042 75226 79007 66857 61162 82592 89071 78565 45103 87650 95530 51158 41167 45879 60585 58759 71302 8244 1003 glucose 4xtms 483500 529651 389297 533246 462562 876078 902298 804424 607873 837147 1120403 1216066 1050883 1057816 1076405 1064846 245283 261044 214366 204467 228228 269803 280992 981724 1041170 1070993 940576 950612 975743 433659 403445 elaidic acid 176294 242848 129214 200050 246433 246008 259828 232696 89910 84179 250380 174557 229569 226614 211751 219711 12754 17538 20322 21275 17801 30138 38634 174902 184742 237258 23083 171653 200399 157041 152619 cytidine-5-diphosphate 56812 72250 86948 73281 79887 75040 85723 60219 28388 76284 130500 65817 141547 128034 118310 97911 188564 205839 212626 186368 185085 192947 182942 96826 71374 74523 107207 110135 151561 88808 86461 beta-alanine 69870 49444 480303 604989 611876 581120 584568 528379 674623 824359 1022592 800705 768219 754740 959049 786522 536202 489051 494997 484627 455911 510266 552779 699334 554640 795481 644326 723699 832135 666987 494351 arachidic acid 83422 149675 76070 139340 186280 135663 190254 148198 107818 169699 207447 169485 201148 195950 217137 224960 90174 90380 95302 71368 87378 119053 117387 162330 126750 147421 241686 190479 223125 117148 102493 alpha tocopherol 1365 1601 1020 2538 2571 2287 2649 2684 614 2350 9967 6272 5599 5253 9456 7683 4042 3370 3203 2959 2794 3097 3121 5197 6276 5188 5458 7586 8302 195 270 alanine TMS3 64964 101519 421504 518287 647645 750032 753875 662510 1019915 1691841 1462839 1102131 1831572 1847955 1643375 1707525 101081 112635 118309 115888 119273 145431 173836 1487612 1167803 1455133 1706933 1662923 1785054 324218 355120 2,5-dihydroxypyrazine NIST 11797 19422 46574 71606 79404 75295 78560 73802 76190 117959 176727 100647 121191 115113 123154 101293 20252 20713 19033 18773 27448 32901 30063 136657 103407 115312 100608 107502 141188 24614 22696 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-monostearin 129 959214 Fiehn 24699 VBICKXHEKHSIBG-UHFFFAOYSA-N D01947 648 BinBase 2,5-dihydroxypyrazine NIST 241 397526 Fiehn 23368901 USHRADXTTYICIJ-UHFFFAOYSA-N 2254 BinBase adenine 264 646534 Fiehn 190 GFFGJBXGBJISGV-UHFFFAOYSA-N C00147 1764 BinBase adenosine 236 918039 Fiehn 60961 OIRDTQYFTABQOQ-KQYNXXCUSA-N C00212 290 BinBase adenosine-5-monophosphate 169 1038688 Fiehn 6083 UDMBCSSLTHHNCD-KQYNXXCUSA-N C00020 1726 BinBase alanine 116 243971 Fiehn 5950 QNAYBMKLOCPYGJ-REOHCLBHSA-N C00041 34178 BinBase arabitol 217 570685 Fiehn 94154 HEBKCHPVOIAQTA-QWWZWVQMSA-N C01904 17001 BinBase arachidonic acid 91 834339 Fiehn 444899 YZXBAPSDXZZRGB-DOFZRALJSA-N C00219 6529 BinBase asparagine minor 159 521869 Fiehn 6267 DCXYFEDJOCDNAF-REOHCLBHSA-N C00152 4710 BinBase benzoic acid 179 339067 Fiehn 243 WPYMKLBDIGXBTP-UHFFFAOYSA-N C00180 36 BinBase butyrolactam NIST 142 277199 Fiehn 12025 HNJBEVLQSNELDL-UHFFFAOYSA-N 2047 BinBase cholesterol 156 486729 Fiehn 5997 HVYWMOMLDIMFJA-DPAQBDIFSA-N C00187 19 BinBase citric acid 273 619883 Fiehn 311 KRKNYBCHXYNGOX-UHFFFAOYSA-N C00158 4401 BinBase cystine 218 804619 Fiehn 595 LEVWYRKDKASIDU-UHFFFAOYSA-N C01420 94 BinBase dihydroxyacetone 89 332120 Fiehn 670 RXKJFZQQPQGTFL-UHFFFAOYSA-N C00184 22000 BinBase dodecanol 243 507619 Fiehn 8193 LQZZUXJYWNFBMV-UHFFFAOYSA-N C02277 12092 BinBase erythritol 217 471922 Fiehn 222285 UNXHWFMMPAWVPI-ZXZARUISSA-N C00503 92 BinBase ethanolamine 174 344719 Fiehn 700 HZAXFHJVJLSVMW-UHFFFAOYSA-N C00189 3212 BinBase fumaric acid 245 390016 Fiehn 444972 VZCYOOQTPOCHFL-OWOJBTEDSA-N C00122 14755 BinBase galactose 319 648756 Fiehn 439357 WQZGKKKJIJFFOK-PHYPRBDBSA-N C00984 16668 BinBase gluconic acid lactone 220 645815 Fiehn 7027 PHOQVHQSTUBQQK-SQOUGZDYSA-N C00198 3502 BinBase glucose 4tms 217 680899 Fiehn 64689 WQZGKKKJIJFFOK-VFUOTHLCSA-N C00221 76 BinBase glucose tms4x 217 675179 Fiehn 64689 WQZGKKKJIJFFOK-VFUOTHLCSA-N C00221 71 BinBase glyceric acid 117 856790 Fiehn 439194 RBNPOMFGQQGHHO-UWTATZPHSA-N C00258 48 BinBase glycine TMS1x 102 255803 Fiehn 750 DHMQDGOQFOQNFH-UHFFFAOYSA-N C00037 403 BinBase glycolic acid 177 227636 Fiehn 757 AEMRFAOFKBGASW-UHFFFAOYSA-N C00160 1971 BinBase heptadecanoic acid 117 751309 Fiehn 10465 KEMQGTRYUADPNZ-UHFFFAOYSA-N 727 BinBase hydroxylamine 146 253158 Fiehn 787 AVXURJPOCDRRFD-UHFFFAOYSA-N C00192 4211 BinBase inosine 129 897184 Fiehn 6021 UGQMRVRMYYASKQ-KQYNXXCUSA-N C00294 1728 BinBase isoleucine 158 359251 Fiehn 6306 AGPKZVBTJJNPAG-WHFBIAKZSA-N C00407 15 BinBase lactic acid 191 217657 Fiehn 612 JVTAAEKCZFNVCJ-UHFFFAOYSA-N C01432 80 BinBase lauric acid 117 547840 Fiehn 3893 POULHZVOKOAJMA-UHFFFAOYSA-N C02679 14728 BinBase leucine 158 345845 Fiehn 6106 ROHFNLRQFUQHCH-YFKPBYRVSA-N C00123 1794 BinBase linoleic acid 150 777414 Fiehn 5280450 OYHQOLUKZRVURQ-HZJYTTRNSA-N C01595 165 BinBase malic acid 233 463180 Fiehn 525 BJEPYKJPYRNKOW-UHFFFAOYSA-N C00711 1391 BinBase maltose 1 204 946601 Fiehn 439186 GUBGYTABKSRVRQ-PICCSMPSSA-N C00208 1979 BinBase mannitol 319 663215 Fiehn 6251 FBPFZTCFMRRESA-KVTDHHQDSA-N C00392 17883 BinBase melezitose 361 1146704 Fiehn 92817 QWIZNVHXZXRPDR-WSCXOGSTSA-N C08243 16664 BinBase methylmaleic acid 259 418804 Fiehn 643798 HNEGQIOMVPPMNR-IHWYPQMZSA-N C02226 18026 BinBase myo-inositol 305 731021 Fiehn 892 CDAISMWEOUEBRE-UHFFFAOYSA-N C00137 24347 BinBase myristic acid 117 634414 Fiehn 11005 TUNFSRHWOTWDNC-UHFFFAOYSA-N C06424 127 BinBase octadecanol 327 755409 Fiehn 8221 GLDOVTGHNKAZLK-UHFFFAOYSA-N 997 BinBase oleic acid 98 779120 Fiehn 445639 ZQPPMHVWECSIRJ-KTKRTIGZSA-N C00712 43 BinBase ornithine 3tms minor 174 594051 Fiehn 6262 AHLPHDHHMVZTML-BYPYZUCNSA-N C00077 621 BinBase ornithine 4tms 142 619548 Fiehn 6262 AHLPHDHHMVZTML-BYPYZUCNSA-N C00077 1964 BinBase oxoproline 156 490513 Fiehn 7405 ODHCTXKNWHHXJC-VKHMYHEASA-N C01879 34039 BinBase palmitoleic acid 117 706508 Fiehn 445638 SECPZKHBENQXJG-FPLPWBNLSA-N C08362 96 BinBase pantothenic acid 291 690887 Fiehn 6613 GHOKWGTUZJEAQD-ZETCQYMHSA-N C12276 31356 BinBase pelargonic acid 117 399229 Fiehn 8158 FBUKVWPVBMHYJY-UHFFFAOYSA-N C01601 50 BinBase pelargonic acid_2 215 399814 Fiehn 10898987 39 BinBase pipecolinic acid 156 404121 Fiehn 849 HXEACLLIILLPRG-RXMQYKEDSA-N 2448 BinBase putrescine 174 588872 Fiehn 1049 KIDHWZJUCRJVML-UHFFFAOYSA-N C00138 281 BinBase ribitol 217 575497 Fiehn HEBKCHPVOIAQTA-ZXFHETKHSA-N C00474 7362 BinBase salicylic acid 267 480699 Fiehn 338 YGSDEFSMJLZEOE-UHFFFAOYSA-N C00805 3063 BinBase serine 218 395020 Fiehn 5951 MTCFGRXMJLQNBG-REOHCLBHSA-N C00065 25 BinBase serine minor 116 338880 Fiehn 5951 MTCFGRXMJLQNBG-REOHCLBHSA-N C00065 447 BinBase spermidine TMS 3x 174 774747 Fiehn 1102 ATHGHQPFGPMSJY-UHFFFAOYSA-N C00315 22350 BinBase stearic acid 100 329250 Fiehn 5281 QIQXTHQIDYTFRH-UHFFFAOYSA-N C01530 13 BinBase threonine minor 117 360475 Fiehn 6288 AYFVYJQAPQTCCC-GBXIJSLDSA-N C00188 42 BinBase tocopherol alpha- 237 1067809 Fiehn 638015 NCYCYZXNIZJOKI-OVSJKPMPSA-N C00376 100 BinBase trans-4-hydroxyproline 158 460662 Fiehn 5810 PMMYEEVYMWASQN-DMTCNVIQSA-N C01157 43180 BinBase tyrosine 218 671252 Fiehn 6057 OUYCCCASQSFEME-QMMMGPOBSA-N C00082 16 BinBase tyrosine minor with glucose contaminant ions 179 653185 Fiehn 6057 OUYCCCASQSFEME-QMMMGPOBSA-N C00082 7406 BinBase urea 171 328888 Fiehn 1176 XSQUKJJJFZCRTK-UHFFFAOYSA-N C00086 441 BinBase uridine 217 861508 Fiehn 6029 DRTQHJPVMGBUCF-XVFCMESISA-N C00299 14815 BinBase uridine_2 224 856709 Fiehn 6029 DRTQHJPVMGBUCF-XVFCMESISA-N C00299 4705 BinBase valine 144 309359 Fiehn 6287 KZSNJWFQEVHDMF-BYPYZUCNSA-N C00183 34069 BinBase valine 1TMS 156 239426 Fiehn 6287 KZSNJWFQEVHDMF-BYPYZUCNSA-N C00183 585 BinBase xanthine 353 701688 Fiehn 1188 LRFVTYWOQMYALW-UHFFFAOYSA-N C00385 1669 BinBase xylose 103 543267 Fiehn 135191 SRBFZHDQGSBBOR-IOVATXLUSA-N C00181 169 BinBase xylose_2 307 546699 Fiehn 135191 SRBFZHDQGSBBOR-IOVATXLUSA-N C00181 231 BinBase xylose 2 307 546699 uridine-5-monophosphate 169 977896 uric acid 441 730691 uracil 241 385735 tryptophan 202 780482 thymine 255 420133 threonine 218 409568 succinic acid 129 370608 proline 142 364716 phenylalanine 218 537804 pentadecanoic acid 117 674647 palmitic acid 313 713809 nicotinic acid 180 366992 methionine 176 483560 leucine with phosphate cont.ions 158 345845 gylcine TMS1x 102 255803 glycine 174 368707 glutaric acid 261 421260 glucose-6-phosphate major 160 810287 glucose 4xtms 217 680899 elaidic acid 98 779120 cytidine-5-diphosphate 217 861508 beta-alanine 174 435564 arachidic acid 117 856421 alpha tocopherol 237 1067809 alanine TMS3 188 400164 2,5-dihydroxypyrazine NIST METABOLITES_END #END