#METABOLOMICS WORKBENCH sdhungana_20140602_9448221_mwtab.txt DATATRACK_ID:103 STUDY_ID:ST000074 ANALYSIS_ID:AN000117 PROJECT_ID:PR000071 VERSION 1 CREATED_ON 2016-09-17 #PROJECT PR:PROJECT_TITLE Genetic effects of high fat diet on mouse fecal metabolomics PR:PROJECT_TYPE Analysis of fecal metabolite profiles of genetically diverse BXD mouse strains PR:PROJECT_TYPE diets high or low in fat to elucidate the metabolism of the GI tract and PR:PROJECT_SUMMARY We will study expression of a large series of metabolites in fecal samples from PR:PROJECT_SUMMARY genetically diverse set of mouse strains (BXD type). Separate cohorts of PR:PROJECT_SUMMARY are maintained either on a 6% low fat diet or on a 60% high fat diet and at PR:PROJECT_SUMMARY points during normal life span. We predict that these dietary differences will PR:PROJECT_SUMMARY profound effects on the gastrointestinal (GI) tract and fecal metabolites, and PR:PROJECT_SUMMARY the differences will be influenced strongly by genetic factors. We also expect PR:PROJECT_SUMMARY fecal metabolite data will be a useful predictor of major outcome measures, PR:PROJECT_SUMMARY as fat mass, longevity, and mitochondrial state. All metabolite data will be PR:PROJECT_SUMMARY into the GeneNetwork web service for genetic analysis of the effects of PR:PROJECT_SUMMARY and diet on GI tract metabolism. PR:INSTITUTE University of Tennessee PR:DEPARTMENT Department of Anatomy and Neurobiology, Health Science Center PR:LAST_NAME Williams PR:FIRST_NAME Rovert PR:ADDRESS 855 Monroe Avenue, #515 LINK bldg, Memphis TN 38163 USA PR:EMAIL rwilliams@uthsc.edu PR:PHONE 901-448-7050 #STUDY ST:STUDY_TITLE Genetic effects of high fat diet on mouse fecal metabolomics ST:STUDY_TYPE Metabolomics analysis on the effect of genetics and diet on the metabolism of ST:STUDY_TYPE GI tract and obesity ST:STUDY_SUMMARY This study includes 72 female mice with 4 mice from each of the 18 mice ST:STUDY_SUMMARY Two mice from each strain were fed a high fat diet and two mice were fed a ST:STUDY_SUMMARY fat diet. The 36 mice fed a normal fat diet will serve as the controls. All ST:STUDY_SUMMARY are age 27.6 weeks or older at the time of sacrifice. UPLC-MS data was ST:STUDY_SUMMARY for all 72 samples. ST:INSTITUTE RTI International ST:DEPARTMENT Discovery and Analytical Sciences (DAS) ST:LABORATORY RTI Regional Comprehensive Metabolomics Resource Core (RTI RCMRC) ST:LAST_NAME Sumner ST:FIRST_NAME Susan ST:ADDRESS 3040 East Cornwallis Road, Research Triangle Park, NC 27709, USA ST:EMAIL ssumner@rti.org ST:PHONE 919-541-7479 ST:NUM_GROUPS 36 ST:TOTAL_SUBJECTS 72 #SUBJECT SU:SUBJECT_TYPE Animal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN BXD genotype panel SU:AGE_OR_AGE_RANGE 201-740 days SU:WEIGHT_OR_WEIGHT_RANGE 19.67-76.2g SU:GENDER Female SU:ANIMAL_ANIMAL_SUPPLIER The Jackson Laboratory SU:ANIMAL_FEED Harlan Teklad 2018 (control) and 06414 (high fat) SU:SPECIES_GROUP Mammal #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - F_CTRL_FAC1065 Genotype:B6D2F1 | Diet:Control SUBJECT_SAMPLE_FACTORS - F_CTRL_FAC1066 Genotype:B6D2F1 | Diet:Control SUBJECT_SAMPLE_FACTORS - F_HFAT_FAC1067 Genotype:B6D2F1 | Diet:High-Fat SUBJECT_SAMPLE_FACTORS - F_HFAT_FAC1068 Genotype:B6D2F1 | Diet:High-Fat SUBJECT_SAMPLE_FACTORS - F_CTRL_FAC687 Genotype:BXD29 | Diet:Control SUBJECT_SAMPLE_FACTORS - F_CTRL_FAC688 Genotype:BXD29 | Diet:Control SUBJECT_SAMPLE_FACTORS - F_HFAT_FAC617 Genotype:BXD29 | Diet:High-Fat SUBJECT_SAMPLE_FACTORS - F_HFAT_FAC618 Genotype:BXD29 | Diet:High-Fat SUBJECT_SAMPLE_FACTORS - F_CTRL_FAC254 Genotype:BXD34 | Diet:Control SUBJECT_SAMPLE_FACTORS - F_CTRL_FAC256 Genotype:BXD34 | Diet:Control SUBJECT_SAMPLE_FACTORS - F_HFAT_FAC253 Genotype:BXD34 | Diet:High-Fat SUBJECT_SAMPLE_FACTORS - F_HFAT_FAC255 Genotype:BXD34 | Diet:High-Fat SUBJECT_SAMPLE_FACTORS - F_CTRL_FAC117 Genotype:BXD48 | Diet:Control SUBJECT_SAMPLE_FACTORS - F_CTRL_FAC121 Genotype:BXD48 | Diet:Control SUBJECT_SAMPLE_FACTORS - F_HFAT_FAC538 Genotype:BXD48 | Diet:High-Fat SUBJECT_SAMPLE_FACTORS - F_HFAT_FAC539 Genotype:BXD48 | Diet:High-Fat SUBJECT_SAMPLE_FACTORS - F_CTRL_FAC649 Genotype:BXD51 | Diet:Control SUBJECT_SAMPLE_FACTORS - F_CTRL_FAC650 Genotype:BXD51 | Diet:Control SUBJECT_SAMPLE_FACTORS - F_HFAT_FAC548 Genotype:BXD51 | Diet:High-Fat SUBJECT_SAMPLE_FACTORS - F_HFAT_FAC550 Genotype:BXD51 | Diet:High-Fat SUBJECT_SAMPLE_FACTORS - F_CTRL_FAC700 Genotype:BXD67 | Diet:Control SUBJECT_SAMPLE_FACTORS - F_CTRL_FAC701 Genotype:BXD67 | Diet:Control SUBJECT_SAMPLE_FACTORS - F_HFAT_FAC365 Genotype:BXD67 | Diet:High-Fat SUBJECT_SAMPLE_FACTORS - F_HFAT_FAC366 Genotype:BXD67 | Diet:High-Fat SUBJECT_SAMPLE_FACTORS - F_CTRL_FAC910 Genotype:BXD68 | Diet:Control SUBJECT_SAMPLE_FACTORS - F_CTRL_FAC911 Genotype:BXD68 | Diet:Control SUBJECT_SAMPLE_FACTORS - F_HFAT_FAC912 Genotype:BXD68 | Diet:High-Fat SUBJECT_SAMPLE_FACTORS - F_HFAT_FAC913 Genotype:BXD68 | Diet:High-Fat SUBJECT_SAMPLE_FACTORS - F_CTRL_FAC541 Genotype:BXD69 | Diet:Control SUBJECT_SAMPLE_FACTORS - F_CTRL_FAC542 Genotype:BXD69 | Diet:Control SUBJECT_SAMPLE_FACTORS - F_HFAT_FAC524 Genotype:BXD69 | Diet:High-Fat SUBJECT_SAMPLE_FACTORS - F_HFAT_FAC525 Genotype:BXD69 | Diet:High-Fat SUBJECT_SAMPLE_FACTORS - F_CTRL_FAC246 Genotype:BXD73b | Diet:Control SUBJECT_SAMPLE_FACTORS - F_CTRL_FAC248 Genotype:BXD73b | Diet:Control SUBJECT_SAMPLE_FACTORS - F_HFAT_FAC722 Genotype:BXD73b | Diet:High-Fat SUBJECT_SAMPLE_FACTORS - F_HFAT_FAC724 Genotype:BXD73b | Diet:High-Fat SUBJECT_SAMPLE_FACTORS - F_CTRL_FAC131 Genotype:BXD77 | Diet:Control SUBJECT_SAMPLE_FACTORS - F_CTRL_FAC133 Genotype:BXD77 | Diet:Control SUBJECT_SAMPLE_FACTORS - F_HFAT_FAC130 Genotype:BXD77 | Diet:High-Fat SUBJECT_SAMPLE_FACTORS - F_HFAT_FAC132 Genotype:BXD77 | Diet:High-Fat SUBJECT_SAMPLE_FACTORS - F_CTRL_FAC768 Genotype:BXD79 | Diet:Control SUBJECT_SAMPLE_FACTORS - F_CTRL_FAC769 Genotype:BXD79 | Diet:Control SUBJECT_SAMPLE_FACTORS - F_HFAT_FAC532 Genotype:BXD79 | Diet:High-Fat SUBJECT_SAMPLE_FACTORS - F_HFAT_FAC533 Genotype:BXD79 | Diet:High-Fat SUBJECT_SAMPLE_FACTORS - F_CTRL_FAC587 Genotype:BXD84 | Diet:Control SUBJECT_SAMPLE_FACTORS - F_CTRL_FAC588 Genotype:BXD84 | Diet:Control SUBJECT_SAMPLE_FACTORS - F_HFAT_FAC509 Genotype:BXD84 | Diet:High-Fat SUBJECT_SAMPLE_FACTORS - F_HFAT_FAC510 Genotype:BXD84 | Diet:High-Fat SUBJECT_SAMPLE_FACTORS - F_CTRL_FAC274 Genotype:BXD87 | Diet:Control SUBJECT_SAMPLE_FACTORS - F_CTRL_FAC276 Genotype:BXD87 | Diet:Control SUBJECT_SAMPLE_FACTORS - F_HFAT_FAC497 Genotype:BXD87 | Diet:High-Fat SUBJECT_SAMPLE_FACTORS - F_HFAT_FAC498 Genotype:BXD87 | Diet:High-Fat SUBJECT_SAMPLE_FACTORS - F_CTRL_FAC697 Genotype:BXD90 | Diet:Control SUBJECT_SAMPLE_FACTORS - F_CTRL_FAC698 Genotype:BXD90 | Diet:Control SUBJECT_SAMPLE_FACTORS - F_HFAT_FAC681 Genotype:BXD90 | Diet:High-Fat SUBJECT_SAMPLE_FACTORS - F_HFAT_FAC682 Genotype:BXD90 | Diet:High-Fat SUBJECT_SAMPLE_FACTORS - F_CTRL_FAC820 Genotype:BXD91 | Diet:Control SUBJECT_SAMPLE_FACTORS - F_CTRL_FAC821 Genotype:BXD91 | Diet:Control SUBJECT_SAMPLE_FACTORS - F_HFAT_FAC818 Genotype:BXD91 | Diet:High-Fat SUBJECT_SAMPLE_FACTORS - F_HFAT_FAC819 Genotype:BXD91 | Diet:High-Fat SUBJECT_SAMPLE_FACTORS - F_CTRL_FAC342 Genotype:BXD9 | Diet:Control SUBJECT_SAMPLE_FACTORS - F_CTRL_FAC344 Genotype:BXD9 | Diet:Control SUBJECT_SAMPLE_FACTORS - F_HFAT_FAC345 Genotype:BXD9 | Diet:High-Fat SUBJECT_SAMPLE_FACTORS - F_HFAT_FAC347 Genotype:BXD9 | Diet:High-Fat SUBJECT_SAMPLE_FACTORS - F_CTRL_FAC482 Genotype:C57BL/6J | Diet:Control SUBJECT_SAMPLE_FACTORS - F_CTRL_FAC483 Genotype:C57BL/6J | Diet:Control SUBJECT_SAMPLE_FACTORS - F_HFAT_FAC477 Genotype:C57BL/6J | Diet:High-Fat SUBJECT_SAMPLE_FACTORS - F_HFAT_FAC478 Genotype:C57BL/6J | Diet:High-Fat SUBJECT_SAMPLE_FACTORS - F_CTRL_FAC988 Genotype:DBA/2J | Diet:Control SUBJECT_SAMPLE_FACTORS - F_CTRL_FAC989 Genotype:DBA/2J | Diet:Control SUBJECT_SAMPLE_FACTORS - F_HFAT_FAC986 Genotype:DBA/2J | Diet:High-Fat SUBJECT_SAMPLE_FACTORS - F_HFAT_FAC987 Genotype:DBA/2J | Diet:High-Fat SUBJECT_SAMPLE_FACTORS - FPALL_0001 Genotype:-- | Diet:All Pool SUBJECT_SAMPLE_FACTORS - FPALL_0002 Genotype:-- | Diet:All Pool SUBJECT_SAMPLE_FACTORS - FPALL_0003 Genotype:-- | Diet:All Pool SUBJECT_SAMPLE_FACTORS - FPALL_0004 Genotype:-- | Diet:All Pool SUBJECT_SAMPLE_FACTORS - FPALL_0005 Genotype:-- | Diet:All Pool SUBJECT_SAMPLE_FACTORS - FPALL_0006 Genotype:-- | Diet:All Pool SUBJECT_SAMPLE_FACTORS - FPCTRL0001 Genotype:-- | Diet:Control-Pool SUBJECT_SAMPLE_FACTORS - FPCTRL0002 Genotype:-- | Diet:Control-Pool SUBJECT_SAMPLE_FACTORS - FPCTRL0003 Genotype:-- | Diet:Control-Pool SUBJECT_SAMPLE_FACTORS - FPCTRL0004 Genotype:-- | Diet:Control-Pool SUBJECT_SAMPLE_FACTORS - FPCTRL0005 Genotype:-- | Diet:Control-Pool SUBJECT_SAMPLE_FACTORS - FPCTRL0006 Genotype:-- | Diet:Control-Pool SUBJECT_SAMPLE_FACTORS - FPHFAT0001 Genotype:-- | Diet:High-Fat-Pool SUBJECT_SAMPLE_FACTORS - FPHFAT0002 Genotype:-- | Diet:High-Fat-Pool SUBJECT_SAMPLE_FACTORS - FPHFAT0003 Genotype:-- | Diet:High-Fat-Pool SUBJECT_SAMPLE_FACTORS - FPHFAT0004 Genotype:-- | Diet:High-Fat-Pool SUBJECT_SAMPLE_FACTORS - FPHFAT0005 Genotype:-- | Diet:High-Fat-Pool SUBJECT_SAMPLE_FACTORS - FPHFAT0006 Genotype:-- | Diet:High-Fat-Pool #COLLECTION CO:COLLECTION_SUMMARY - CO:SAMPLE_TYPE Feces #TREATMENT TR:TREATMENT_SUMMARY - #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Samples were extracted using 95:5 water:methanol. SP:SAMPLEPREP_PROTOCOL_FILENAME RTI_WILLIAMS_Metabolomics_Procedure.docx SP:EXTRACTION_METHOD 95:5 water:methanol SP:EXTRACT_STORAGE -80 C SP:SAMPLE_SPIKING L-Tryptophan-d5 SP:ORGAN Feces #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters Acquity HSS T3 (100 x 2.1mm, 1.8um) CH:COLUMN_PRESSURE 6000-10000 CH:COLUMN_TEMPERATURE 50 C CH:FLOW_GRADIENT Time(min) Flow Rate %A %B Curve 1. Initial 0.400 100.0 0.0 2. CH:FLOW_GRADIENT 0.400 100.0 0.0 6 3. 16.00 0.400 0.0 100.0 6 4. 20.00 0.400 0.0 100.0 CH:FLOW_GRADIENT 5. 22.00 0.400 100.0 0.0 6 CH:FLOW_RATE 0.4 mL/min CH:INJECTION_TEMPERATURE 8 C CH:INTERNAL_STANDARD L-Tryptophan-d5 CH:SOLVENT_A Water w/ 0.1% formic acid CH:SOLVENT_B Methanol w/ 0.1% formic acid CH:ANALYTICAL_TIME 22 min CH:WEAK_WASH_SOLVENT_NAME 5%MeOH CH:WEAK_WASH_VOLUME 1000 uL CH:STRONG_WASH_SOLVENT_NAME 80%MeOH CH:STRONG_WASH_VOLUME 1000 uL CH:TARGET_SAMPLE_TEMPERATURE 8 C CH:SAMPLE_LOOP_SIZE 10 uL CH:SAMPLE_SYRINGE_SIZE 100 uL CH:RANDOMIZATION_ORDER Yes #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME RTI AN:SOFTWARE_VERSION MassLynx 4.1 AN:OPERATOR_NAME Suraj Dhungana, Darya Cheng AN:DETECTOR_TYPE TOF (positive) #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Waters Synapt G2 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:CAPILLARY_TEMPERATURE 110 C MS:CAPILLARY_VOLTAGE 3.2 kV MS:COLLISION_ENERGY 4 MS:HELIUM_FLOW 180 MS:IONIZATION ES+ MS:MASS_ACCURACY 10 ppm MS:SOURCE_TEMPERATURE 110 C MS:DATAFORMAT Continuum MS:DESOLVATION_GAS_FLOW 400 L/Hr MS:DESOLVATION_TEMPERATURE 400 C MS:RESOLUTION_SETTING 18000 MS:SCAN_RANGE_MOVERZ 50-1000 m/s MS:SCANNING_CYCLE 1 s MS:TUBE_LENS_VOLTAGE 75 #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Normalized abundance MS_METABOLITE_DATA_START Samples FPHFAT0001 FPHFAT0002 FPHFAT0003 FPHFAT0004 FPHFAT0005 FPHFAT0006 FPCTRL0001 FPCTRL0002 FPCTRL0003 FPCTRL0004 FPCTRL0005 FPCTRL0006 FPALL_0001 FPALL_0002 FPALL_0003 FPALL_0004 FPALL_0005 FPALL_0006 F_CTRL_FAC117 F_CTRL_FAC121 F_CTRL_FAC131 F_CTRL_FAC133 F_CTRL_FAC246 F_CTRL_FAC248 F_CTRL_FAC254 F_CTRL_FAC274 F_CTRL_FAC276 F_CTRL_FAC342 F_CTRL_FAC344 F_CTRL_FAC482 F_CTRL_FAC483 F_CTRL_FAC541 F_CTRL_FAC542 F_CTRL_FAC587 F_CTRL_FAC588 F_CTRL_FAC649 F_CTRL_FAC650 F_CTRL_FAC687 F_CTRL_FAC688 F_CTRL_FAC697 F_CTRL_FAC698 F_CTRL_FAC700 F_CTRL_FAC701 F_CTRL_FAC768 F_CTRL_FAC769 F_CTRL_FAC820 F_CTRL_FAC821 F_CTRL_FAC910 F_CTRL_FAC911 F_CTRL_FAC988 F_CTRL_FAC989 F_CTRL_FAC1065 F_CTRL_FAC1066 F_HFAT_FAC130 F_HFAT_FAC132 F_HFAT_FAC345 F_HFAT_FAC347 F_HFAT_FAC365 F_HFAT_FAC366 F_HFAT_FAC477 F_HFAT_FAC478 F_HFAT_FAC497 F_HFAT_FAC498 F_HFAT_FAC509 F_HFAT_FAC510 F_HFAT_FAC524 F_HFAT_FAC525 F_HFAT_FAC532 F_HFAT_FAC533 F_HFAT_FAC538 F_HFAT_FAC539 F_HFAT_FAC548 F_HFAT_FAC550 F_HFAT_FAC617 F_HFAT_FAC618 F_HFAT_FAC681 F_HFAT_FAC682 F_HFAT_FAC722 F_HFAT_FAC724 F_HFAT_FAC818 F_HFAT_FAC819 F_HFAT_FAC912 F_HFAT_FAC913 F_HFAT_FAC986 F_HFAT_FAC987 F_HFAT_FAC1067 F_HFAT_FAC1068 Factors Genotype:-- | Diet:High-Fat-Pool Genotype:-- | Diet:High-Fat-Pool Genotype:-- | Diet:High-Fat-Pool Genotype:-- | Diet:High-Fat-Pool Genotype:-- | Diet:High-Fat-Pool Genotype:-- | Diet:High-Fat-Pool Genotype:-- | Diet:Control-Pool Genotype:-- | Diet:Control-Pool Genotype:-- | Diet:Control-Pool Genotype:-- | Diet:Control-Pool Genotype:-- | Diet:Control-Pool Genotype:-- | Diet:Control-Pool Genotype:-- | Diet:All Pool Genotype:-- | Diet:All Pool Genotype:-- | Diet:All Pool Genotype:-- | Diet:All Pool Genotype:-- | Diet:All Pool Genotype:-- | Diet:All Pool Genotype:BXD48 | Diet:Control Genotype:BXD48 | Diet:Control Genotype:BXD77 | Diet:Control Genotype:BXD77 | Diet:Control Genotype:BXD73b | Diet:Control Genotype:BXD73b | Diet:Control Genotype:BXD34 | Diet:Control Genotype:BXD87 | Diet:Control Genotype:BXD87 | Diet:Control Genotype:BXD9 | Diet:Control Genotype:BXD9 | Diet:Control Genotype:C57BL/6J | Diet:Control Genotype:C57BL/6J | Diet:Control Genotype:BXD69 | Diet:Control Genotype:BXD69 | Diet:Control Genotype:BXD84 | Diet:Control Genotype:BXD84 | Diet:Control Genotype:BXD51 | Diet:Control Genotype:BXD51 | Diet:Control Genotype:BXD29 | Diet:Control Genotype:BXD29 | Diet:Control Genotype:BXD90 | Diet:Control Genotype:BXD90 | Diet:Control Genotype:BXD67 | Diet:Control Genotype:BXD67 | Diet:Control Genotype:BXD79 | Diet:Control Genotype:BXD79 | Diet:Control Genotype:BXD91 | Diet:Control Genotype:BXD91 | Diet:Control Genotype:BXD68 | Diet:Control Genotype:BXD68 | Diet:Control Genotype:DBA/2J | Diet:Control Genotype:DBA/2J | Diet:Control Genotype:B6D2F1 | Diet:Control Genotype:B6D2F1 | Diet:Control Genotype:BXD77 | Diet:High-Fat Genotype:BXD77 | Diet:High-Fat Genotype:BXD9 | Diet:High-Fat Genotype:BXD9 | Diet:High-Fat Genotype:BXD67 | Diet:High-Fat Genotype:BXD67 | Diet:High-Fat Genotype:C57BL/6J | Diet:High-Fat Genotype:C57BL/6J | Diet:High-Fat Genotype:BXD87 | Diet:High-Fat Genotype:BXD87 | Diet:High-Fat Genotype:BXD84 | Diet:High-Fat Genotype:BXD84 | Diet:High-Fat Genotype:BXD69 | Diet:High-Fat Genotype:BXD69 | Diet:High-Fat Genotype:BXD79 | Diet:High-Fat Genotype:BXD79 | Diet:High-Fat Genotype:BXD48 | Diet:High-Fat Genotype:BXD48 | Diet:High-Fat Genotype:BXD51 | Diet:High-Fat Genotype:BXD51 | Diet:High-Fat Genotype:BXD29 | Diet:High-Fat Genotype:BXD29 | Diet:High-Fat Genotype:BXD90 | Diet:High-Fat Genotype:BXD90 | Diet:High-Fat Genotype:BXD73b | Diet:High-Fat Genotype:BXD73b | Diet:High-Fat Genotype:BXD91 | Diet:High-Fat Genotype:BXD91 | Diet:High-Fat Genotype:BXD68 | Diet:High-Fat Genotype:BXD68 | Diet:High-Fat Genotype:DBA/2J | Diet:High-Fat Genotype:DBA/2J | Diet:High-Fat Genotype:B6D2F1 | Diet:High-Fat Genotype:B6D2F1 | Diet:High-Fat 0.81_101.0605m/z 27.37784685 35.14259753 5.815050825 41.260067 55.15234663 39.73036657 15.34111689 15.68719925 11.00130144 5.561912384 20.46552146 14.89908655 13.65146276 2.41433658 9.889352954 41.40120123 25.99089499 31.09304061 55.26056799 31.54478086 20.41989311 28.75493983 57.35029124 7.601383972 0 28.80477587 2.648758774 23.3218914 58.86225312 27.28941539 6.108223329 24.45983674 11.73643222 26.95823533 23.5380662 23.61436545 9.560899186 6.47734096 0 10.2168262 15.70497557 22.41214786 10.59106189 15.11806825 16.11434302 37.00293618 28.0595357 28.90538664 19.63979806 41.54615801 14.1692719 11.95321128 11.97652731 41.62312833 200.1965213 65.14767033 135.9285188 61.79723024 23.39959721 34.26999351 0 248.6808912 4.715469066 53.10239961 11.54961713 1.827306927 10.56148179 14.23005157 28.11362874 15.1525719 10.03034464 123.5029929 87.84408646 17.64227801 6.670658823 71.70401063 5.270444802 41.75089351 57.24935427 16.05470761 6.534040439 56.64722236 34.22160762 90.62911995 53.4419477 30.20841053 15.86795433 0.81_145.0976n 76.6430267 85.25613931 120.8939944 122.1392804 114.1029927 138.4720225 104.1518723 96.20919837 100.7938895 95.72364486 105.5137179 121.5780436 90.81584618 66.30605446 79.06240348 136.2047978 80.71700871 108.567721 88.11871462 81.14476794 253.8110156 162.6742006 124.612032 129.925598 168.627404 110.2747656 115.5875801 134.6771005 104.6589655 139.7867927 128.8527324 109.4938861 99.95942795 105.6266842 100.2135495 129.3296134 155.1953175 149.92831 218.2636086 139.6219357 205.9586634 36.88726035 50.05784684 84.33678697 123.1639184 103.315136 131.8881908 72.89798014 61.03530906 81.05631711 106.4331229 75.71360209 105.4808352 108.3537246 118.0910741 197.3848162 15.72487774 125.0335691 139.8558091 45.66271045 2.007478219 35.90395324 97.71846283 128.0379357 83.54742501 36.71607473 86.43471855 148.4919096 26.56140724 93.99389782 88.15005295 68.62941434 51.55644228 215.70081 42.18942139 122.2957178 45.72206185 139.679457 284.2542117 169.1910794 30.42493159 210.5754416 273.2499429 90.5820388 203.7360127 95.04528003 185.8162285 0.81_194.0785n 592.6354481 592.5800699 740.6431897 800.2938615 724.6833161 800.6827234 424.5777628 376.4377962 463.3326988 454.81981 490.5922456 441.9127039 431.0647936 424.833815 603.4225333 607.8916575 585.9351198 515.4278243 384.0682868 307.7059872 707.5804784 635.2031204 668.8933503 538.3763967 512.3174353 456.9487146 577.0516718 661.7631029 1098.93842 597.0451045 605.7978467 491.300239 488.4210188 690.3374049 568.3516195 361.4020869 558.7577581 513.9188728 648.3911741 1016.293394 725.5301022 267.6630313 253.5215311 344.5915241 415.704288 655.2282021 503.6824469 511.514237 482.9151246 437.1224575 522.6867718 597.8795493 444.6670536 521.6508118 419.4877341 653.2855349 162.7379134 634.9804714 592.6412167 941.0414439 368.6775921 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45.23783182 0 51.09734546 0 15.53578081 15.25770943 17.64086059 13.0336258 82.30350865 38.65445039 74.86844316 49.51055995 51.60015112 15.97697887 0 0 9.99_98.9709m/z 7.864049743 10.72637123 7.831776041 11.19815877 5.113875853 5.117871925 3.726600428 4.586347068 4.125031508 1.550625478 6.866589103 2.19435362 8.226494436 8.170015828 5.685285037 2.990447112 11.44189242 0 6.981433942 2.932544843 11.65837595 7.07603629 11.49239981 6.726870279 11.29241621 17.94722449 23.54371068 3.599059798 16.65866557 1.840875009 2.37136672 1.698313585 2.837362306 4.173408095 0.157823485 2.899902077 3.677376531 4.007885956 4.751671686 7.371971123 3.070795021 2.178516398 0.425588694 5.26452994 2.241167805 2.240731695 0.776339803 9.646407646 3.273430858 10.77372508 1.123454825 6.524382287 12.31969022 11.2127206 14.37731973 23.3842475 3.460747687 7.009033875 4.868229791 7.718067574 16.88224964 19.93145611 32.53432691 25.94324447 2.007657173 5.13445163 16.93700162 9.534801433 8.1407432 6.950926256 3.254045333 13.62618692 11.11787079 6.862404225 29.55439816 6.746541678 26.92113342 14.5378988 31.69596608 3.531615573 8.115107118 10.30587017 5.019221234 8.462613535 7.491650026 15.37647803 30.65960733 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START Compound Quant m/z Ret. Index Other ID Spectra Kegg PubChem 0.81_101.0605m/z 101.060501 0.81 0.81_145.0976n 168.0654816 0.81 0.81_194.0785n 217.0707628 0.81 0.81_221.1366n 204.0875943 0.81 0.81_233.1092m/z 233.1092003 0.81 0.81_241.0801n 274.0934257 0.81 0.81_249.1059m/z 249.1059309 0.81 0.81_288.0919n 289.0960904 0.81 0.81_302.0800n 303.1130696 0.81 0.81_307.1009m/z 307.1008817 0.81 0.81_365.1051m/z 365.1051443 0.81 0.82_157.0150m/z 157.0149824 0.82 0.82_165.0871n 148.062132 0.82 0.82_259.0693n 277.1037022 0.82 0.82_322.9724m/z 322.9724484 0.82 0.82_507.1326m/z 507.1325523 0.82 0.82_70.0663m/z 70.06626481 0.82 0.84_234.0490m/z 234.0490389 0.84 0.84_247.0871m/z 247.08712 0.84 0.84_322.1301n 305.105135 0.84 0.84_602.2295m/z 602.2295423 0.84 0.84_72.0817m/z 72.08172161 0.84 0.84_95.0981n 118.087847 0.84 0.86_126.0288n 127.0395575 0.86 0.86_440.1781m/z 440.1781345 0.86 0.89_130.0520m/z 130.051992 0.89 0.89_174.0795m/z 174.079462 0.89 0.91_349.1104m/z 349.110403 0.91 0.93_141.0664m/z 141.0663552 0.93 0.93_186.0577n 187.0655248 0.93 0.94_282.0677m/z 282.0676954 0.94 0.96_200.0601m/z 200.0600598 0.96 0.96_286.0945m/z 286.0945322 0.96 0.98_112.0515m/z 112.0515093 0.98 0.98_159.1262n 160.1339978 0.98 0.98_181.0589n 204.0486487 0.98 0.98_286.0995m/z 286.0994516 0.98 0.99_291.0972n 274.0948187 0.99 1.01_153.0901n 136.0634941 1.01 1.01_409.1841m/z 409.1841048 1.01 1.04_113.0847n 152.0585445 1.04 1.06_122.0556m/z 122.0555965 1.06 1.06_144.1028m/z 144.1027517 1.06 1.06_254.1048m/z 254.104771 1.06 1.06_254.1354n 277.1362862 1.06 1.08_200.9860n 219.0204147 1.08 1.08_222.0560n 205.031038 1.08 1.10_173.9856n 174.9934281 1.10 1.10_175.5952m/z 175.5951763 1.10 1.11_113.0360m/z 113.0359563 1.11 1.11_121.0392m/z 121.0391832 1.11 1.11_130.0867m/z 130.0866778 1.11 1.11_144.9610m/z 144.9610191 1.11 1.11_156.0768n 139.0518009 1.11 1.11_182.0302m/z 182.0302081 1.11 1.11_190.9659m/z 190.9659371 1.11 1.11_204.1219m/z 204.1219283 1.11 1.11_225.0718n 209.05731 1.11 1.11_255.9939n 278.9836765 1.11 1.11_267.0612m/z 267.0612006 1.11 1.11_434.2255m/z 434.2254732 1.11 1.13_198.0348m/z 198.0347559 1.13 1.15_102.0564m/z 102.0563764 1.15 1.15_103.0463n 104.0543697 1.15 1.15_134.1193m/z 134.1192581 1.15 1.15_149.0521n 133.0333676 1.15 1.15_38.0160n 61.01143297 1.15 1.18_145.0977n 184.0614133 1.18 1.18_258.0970m/z 258.0969767 1.18 1.20_158.1179m/z 158.1178929 1.20 1.20_203.1014n 204.0886979 1.20 1.20_231.0970m/z 231.0970065 1.20 1.20_305.1325m/z 305.1324908 1.20 1.22_144.1272n 145.1350346 1.22 1.22_228.0581n 261.0920549 1.22 1.23_238.1541m/z 238.1540769 1.23 1.23_455.1906m/z 455.1905784 1.23 1.25_124.0410m/z 124.0409634 1.25 1.25_229.0939n 213.0862803 1.25 1.28_168.1132m/z 168.1131788 1.28 1.28_277.1189m/z 277.1188996 1.28 1.30_171.0748m/z 171.0748319 1.30 1.30_542.0671m/z 542.0670934 1.30 1.32_198.0774m/z 198.0773901 1.32 1.32_218.1021m/z 218.102078 1.32 1.32_252.0566m/z 252.0565823 1.32 1.34_163.0591m/z 163.059097 1.34 1.34_190.1094m/z 190.109403 1.34 1.34_286.1145n 270.0968792 1.34 1.35_160.0619m/z 160.0618684 1.35 1.35_169.0382m/z 169.0382393 1.35 1.35_281.0753n 314.1093432 1.35 1.39_174.1133m/z 174.1133349 1.39 1.39_187.0846n 188.0923959 1.39 1.40_162.0607m/z 162.0607121 1.40 1.40_208.0657m/z 208.0656722 1.40 1.42_126.0923m/z 126.0923116 1.42 1.45_145.1110n 146.1188652 1.45 1.45_168.0653m/z 168.0652955 1.45 1.45_258.0963m/z 258.0963342 1.45 1.47_126.0457m/z 126.0457495 1.47 1.47_126.0534n 144.1025017 1.47 1.47_136.0395n 137.0473207 1.47 1.47_198.0087n 236.9723666 1.47 1.47_203.0806n 204.0884491 1.47 1.47_327.0042m/z 327.0042123 1.47 1.47_336.0386m/z 336.0386001 1.47 1.53_170.0801m/z 170.0800858 1.53 1.53_297.6157m/z 297.615716 1.53 1.54_217.1216m/z 217.1216418 1.54 1.56_176.1293m/z 176.129324 1.56 1.59_184.0594m/z 184.0594004 1.59 1.59_271.1048m/z 271.1047848 1.59 1.59_294.1035m/z 294.1034848 1.59 1.61_305.0930m/z 305.0930468 1.61 1.63_127.1101n 166.0738369 1.63 1.63_168.1127m/z 168.1127397 1.63 1.64_230.1119m/z 230.1118855 1.64 1.66_238.0731m/z 238.0731372 1.66 1.68_145.0605n 168.0660244 1.68 1.68_356.1462m/z 356.146172 1.68 1.70_331.1124n 314.087395 1.70 1.71_231.9685m/z 231.9685096 1.71 1.73_115.0399m/z 115.0399045 1.73 1.73_118.0186n 156.9823329 1.73 1.73_146.0774n 130.0517642 1.73 1.73_180.0002n 218.9606493 1.73 1.73_200.9501m/z 200.950096 1.73 1.73_217.1227n 256.0863903 1.73 1.73_226.1219m/z 226.1218552 1.73 1.73_252.0198n 275.0095184 1.73 1.73_259.0320m/z 259.0320052 1.73 1.73_272.9711m/z 272.9711418 1.73 1.73_374.9657n 407.9997241 1.73 1.73_87.0454m/z 87.04543955 1.73 1.75_202.9907n 186.9720304 1.75 1.75_333.1284n 316.1033574 1.75 1.75_356.0572n 374.1083367 1.75 1.76_142.0661n 160.1102724 1.76 1.76_212.0891m/z 212.0891133 1.76 1.78_110.0349m/z 110.0348606 1.78 1.78_153.0422m/z 153.0422488 1.78 1.78_274.0949m/z 274.094896 1.78 1.78_320.0322n 358.9959037 1.78 1.78_354.0289m/z 354.028926 1.78 1.78_533.1986m/z 533.1986295 1.78 1.78_656.2417m/z 656.2416821 1.78 1.80_111.0691n 95.05042736 1.80 1.80_135.0695n 136.0772896 1.80 1.80_164.0486n 182.0821877 1.80 1.80_214.0038n 252.9674576 1.80 1.80_238.0918n 256.1262009 1.80 1.80_363.1531m/z 363.1531013 1.80 1.80_91.0555m/z 91.05549596 1.80 1.82_668.2428m/z 668.2427794 1.82 1.83_121.0655m/z 121.0654849 1.83 1.83_220.1664n 204.1345673 1.83 1.87_204.0656m/z 204.0656481 1.87 1.87_352.1251m/z 352.1251249 1.87 1.88_219.1351m/z 219.1351485 1.88 1.88_69.0709m/z 69.07085441 1.88 1.94_246.1220n 229.1213537 1.94 1.97_211.1330n 212.1408558 1.97 10.00_150.0592m/z 150.0592328 10.00 10.00_413.2353m/z 413.2352824 10.00 10.02_373.2582n 406.2921551 10.02 10.02_452.2828m/z 452.2828443 10.02 10.02_537.3852m/z 537.3851655 10.02 10.02_595.3207m/z 595.3207104 10.02 10.02_641.3138m/z 641.3138356 10.02 10.04_330.2380n 369.2219518 10.04 10.04_387.2040m/z 387.2040129 10.04 10.04_466.2883m/z 466.2883357 10.04 10.06_286.1942n 325.1579159 10.06 10.06_433.3237m/z 433.3237262 10.06 10.06_468.3404n 507.2733621 10.06 10.07_373.2688m/z 373.2688461 10.07 10.07_401.1992m/z 401.1991667 10.07 10.07_491.3149m/z 491.3148806 10.07 10.07_518.3643n 501.3107692 10.07 10.09_209.1152m/z 209.1151754 10.09 10.09_303.1715m/z 303.1715454 10.09 10.09_328.2372n 329.2105314 10.09 10.09_477.2319m/z 477.2319011 10.09 10.09_482.2820m/z 482.282048 10.09 10.09_542.3344n 581.298066 10.09 10.11_253.1911m/z 253.1911142 10.11 10.11_390.2462n 413.2359601 10.11 10.11_452.3056m/z 452.3056194 10.11 10.11_459.2347m/z 459.2346576 10.11 10.11_729.4569m/z 729.4569029 10.11 10.11_764.4685n 787.4583137 10.11 10.12_161.1330m/z 161.1329747 10.12 10.12_214.0912m/z 214.0911615 10.12 10.12_255.1700m/z 255.1699517 10.12 10.12_283.2001m/z 283.2001445 10.12 10.12_382.2372n 405.2269929 10.12 10.12_452.2054n 453.2192403 10.12 10.12_457.2375m/z 457.2375192 10.12 10.12_492.1967m/z 492.1966948 10.12 10.12_583.2946m/z 583.2945816 10.12 10.12_659.2972m/z 659.2971632 10.12 10.14_253.1951m/z 253.1950809 10.14 10.14_273.2132m/z 273.2131526 10.14 10.14_314.1973n 347.2229383 10.14 10.14_353.2438m/z 353.2438342 10.14 10.14_388.2505n 371.247564 10.14 10.14_447.2697m/z 447.2697198 10.14 10.14_478.2288m/z 478.2287681 10.14 10.16_137.0615m/z 137.0615239 10.16 10.16_277.1479m/z 277.1478903 10.16 10.16_428.2424n 411.2174123 10.16 10.18_273.1848m/z 273.1847534 10.18 10.18_275.1309m/z 275.1309151 10.18 10.18_316.2201n 317.2055835 10.18 10.18_387.2343m/z 387.2343116 10.18 10.18_532.2632m/z 532.2631605 10.18 10.18_577.2851n 595.3195231 10.18 10.18_673.3027m/z 673.3026922 10.18 10.21_259.1016m/z 259.1016212 10.21 10.21_375.2143m/z 375.2143104 10.21 10.21_387.2181m/z 387.2180794 10.21 10.21_416.3345m/z 416.3344871 10.21 10.21_520.3060n 503.2810406 10.21 10.21_539.2753m/z 539.2752965 10.21 10.24_153.1270m/z 153.1269621 10.24 10.24_247.1618n 231.1406666 10.24 10.24_297.1666m/z 297.1665524 10.24 10.24_373.2249m/z 373.2249295 10.24 10.24_491.2543m/z 491.254286 10.24 10.24_494.2320m/z 494.2320307 10.24 10.24_562.3298n 545.3271347 10.24 10.24_671.2874m/z 671.2873827 10.24 10.26_358.2649n 341.2398576 10.26 10.26_430.3025m/z 430.3024703 10.26 10.26_433.2518n 472.2426908 10.26 10.26_533.3471m/z 533.3471231 10.26 10.28_255.1841n 278.1738544 10.28 10.28_325.2196m/z 325.2196261 10.28 10.28_419.2243m/z 419.2243465 10.28 10.28_563.3344m/z 563.3343559 10.28 10.30_135.1187m/z 135.1187398 10.30 10.30_177.1282m/z 177.1281699 10.30 10.30_212.1433n 235.1330985 10.30 10.30_231.1036m/z 231.1036444 10.30 10.30_297.1063m/z 297.1062837 10.30 10.30_491.3298m/z 491.3297569 10.30 10.30_524.3203n 547.3083076 10.30 10.30_595.3181m/z 595.3180572 10.30 10.31_316.1669n 334.201273 10.31 10.31_373.2714m/z 373.271391 10.31 10.31_450.3493n 433.3243071 10.31 10.33_180.1029m/z 180.1029151 10.33 10.33_239.1621m/z 239.1621093 10.33 10.33_327.1726m/z 327.1725759 10.33 10.33_391.2082m/z 391.2081991 10.33 10.33_433.2358m/z 433.2357686 10.33 10.33_491.2974m/z 491.297368 10.33 10.33_500.2211n 518.2555198 10.33 10.33_509.2637m/z 509.2637353 10.33 10.33_643.3299m/z 643.32987 10.33 10.33_711.3882m/z 711.3882369 10.33 10.37_227.1598m/z 227.1598002 10.37 10.37_449.2799n 450.2934192 10.37 10.37_498.2781m/z 498.2781043 10.37 10.37_708.3683m/z 708.3682992 10.37 10.37_713.4019m/z 713.4018832 10.37 10.38_232.1386m/z 232.1386223 10.38 10.38_356.2314n 389.2653853 10.38 10.38_541.1418m/z 541.1417501 10.38 10.40_314.2431n 297.2180716 10.40 10.40_502.2770n 541.2700201 10.40 10.40_634.2983n 657.302221 10.40 10.40_766.3638m/z 766.3637512 10.40 10.42_413.2758n 436.2647761 10.42 10.42_455.3089m/z 455.3088986 10.42 10.42_507.2785m/z 507.2785298 10.42 10.45_345.2014m/z 345.201377 10.45 10.47_358.2025m/z 358.2024828 10.47 10.47_369.2252m/z 369.2252224 10.47 10.47_470.2721m/z 470.2721207 10.47 10.49_121.0095m/z 121.0094974 10.49 10.49_209.1157m/z 209.1156629 10.49 10.49_561.3079m/z 561.3078605 10.49 10.49_578.1599n 579.1677172 10.49 10.49_623.1282m/z 623.1282154 10.49 10.50_221.1522m/z 221.1522253 10.50 10.50_355.2564m/z 355.2564293 10.50 10.50_598.3284n 581.2973884 10.50 10.50_651.3440m/z 651.3439747 10.50 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