#METABOLOMICS WORKBENCH sdhungana_20140602_9448221_mwtab.txt DATATRACK_ID:103 STUDY_ID:ST000074 ANALYSIS_ID:AN000118 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 (negative) #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Waters Synapt G2 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:CAPILLARY_TEMPERATURE 110 C MS:CAPILLARY_VOLTAGE 2.8 kV MS:COLLISION_ENERGY 4 MS:HELIUM_FLOW 180 MS:IONIZATION ES- 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/z MS:SCANNING_CYCLE 1 s MS:TUBE_LENS_VOLTAGE 74 #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_197.0118m/z 11.13386792 10.77640608 16.02837344 10.56280249 2.129353275 3.542399292 43.01526529 45.6356515 21.62647668 26.31687935 40.54504917 46.01551913 20.64224046 22.82182312 22.47360937 14.01905805 4.736032048 23.63310316 13.15897046 48.63322561 29.31877986 21.87650542 17.32956868 64.51565722 7.921181572 24.32817906 6.925117095 48.4292449 30.33055468 27.9060964 88.95094458 87.1224975 48.54620174 70.25941563 124.6543406 25.0354876 33.15930436 53.45487671 27.02522966 6.634126106 42.39862103 58.33397309 44.61667433 17.4274255 33.26855351 65.73721791 137.6340199 59.52812833 41.85878058 10.91148838 20.95728815 17.94029788 39.54320906 2.027578361 7.925602862 0 2.612501133 11.43941966 13.74827719 0 4.741740713 0 0 4.146047432 8.674982506 1.409966007 14.17311976 6.979361938 2.58459337 10.25603297 2.363062359 19.58248974 14.42166856 9.705166321 0 0 0 0 20.77289932 8.648445105 9.980169625 24.35995891 8.942602327 4.524623264 6.491111014 2.437742994 0 0.81_235.0459m/z 0 0 1.549758555 0 0 0 11.54654845 12.1120338 7.032088147 0 10.00265272 5.452316785 2.433709627 5.685386658 2.195066801 0 0 1.905278307 0 16.6693984 3.334961224 0 0 0 0 0 0 0 0 2.54352691 6.461974571 43.60686943 12.43757042 256.5484157 94.85216178 13.50982261 2.743166902 9.675942045 4.379738634 0 13.18172725 0 17.92666992 0 0 146.0141701 34.85115183 49.70920925 7.513556032 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.093522639 0 0 0 0 0 0 0 0 0 0 1.277580619 2.30979516 0 0 0 0 0 0 0 0.81_308.0988m/z 46.33795441 51.80423816 40.19732086 50.51217377 28.82198681 37.71179296 96.25734584 86.44627075 41.85426269 42.53834992 96.77941777 81.97277394 68.96719669 63.49753449 70.71835003 34.13802074 33.72302705 71.49267595 4.371931431 22.61706982 36.45360906 30.69344363 46.17712141 57.34631487 44.7384199 26.29950766 45.20547026 94.21340288 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14.41_305.1759m/z 669.7890195 635.2591981 649.2773077 738.1385216 646.4389984 625.5455896 936.8821896 1008.992933 903.6535366 1054.698258 993.1214954 1033.401784 769.827819 807.6290341 842.3656685 853.6642198 821.4405412 753.6917679 699.4153382 884.280202 809.6518573 624.1346169 1139.990255 1684.890547 2090.721885 2332.475756 1829.749915 1078.171549 1779.184019 899.0499224 1410.75456 1587.873002 1323.936379 3230.028946 2252.210977 661.1815013 631.526426 888.7181461 1440.314403 2084.260846 855.6322671 1449.379567 1519.11084 1222.365178 940.1413073 1588.881771 1459.650976 2215.948553 1800.516395 1949.630925 1478.857382 2090.667489 1912.582049 531.4017988 897.0304424 894.7779727 447.6450973 598.8055204 467.4879857 1087.527142 1172.7571 1659.596481 2912.872013 702.2291878 601.67338 207.7809591 1127.956806 412.1658949 734.309058 898.3323742 540.3764568 891.1743822 887.4212945 635.1149354 1385.91976 498.0537474 1103.117565 1960.741053 2613.430257 662.5670592 1309.940761 1327.087172 994.9302964 758.5150944 890.5103689 994.3657543 1055.313443 14.41_312.2280n 70.80598899 110.6195582 98.93043611 120.5279603 115.5405701 109.6769968 139.3917201 190.6330463 222.4692013 265.6254159 33.57920629 276.4432052 106.3185151 162.2122535 177.6486626 165.3954187 175.0013933 166.3065143 294.0015818 687.7369328 34.65505883 132.5037128 22.23386933 94.48546668 121.3202366 79.86740875 33.06310738 332.3440958 48.94667449 363.8870364 793.6187201 398.5855149 427.0630526 279.8766091 296.3127771 62.56120774 71.79156968 112.2365148 40.87957417 138.3897375 383.4288398 206.2341156 512.7771343 452.2544692 363.5565934 512.9603367 259.9576801 225.4791238 126.7574099 111.1805372 76.37945661 0.360709033 0.650195311 54.09904759 39.16190051 69.36817884 83.92084118 257.4963012 284.0833319 74.58719736 31.97833106 66.19476274 18.21515841 31.3348423 144.4713047 330.202328 41.65740817 77.04931856 57.92449962 292.4186757 94.29564352 59.50611157 70.88719789 125.3755496 16.75122328 65.27597845 30.98038771 55.14462855 25.79412485 209.7730799 101.7998269 172.0798159 495.819026 25.96664739 102.2909504 39.70779317 22.8627757 14.44_437.2910m/z 1761.546495 1822.004554 1846.033169 1909.802024 1840.222749 1726.168885 1342.816482 1505.528706 1498.637884 1515.534222 1688.073121 1426.068753 1686.421663 1751.526745 1687.390282 1689.684729 1740.84166 1560.423303 1077.202008 694.5865992 472.7940248 662.7914148 1449.831952 1235.948467 1476.042724 849.7296333 909.0801259 698.4595437 1280.964753 629.8610324 653.1824258 531.4922738 560.0484593 425.8591743 683.1220156 585.4932182 534.9426099 354.1529312 252.1859455 927.2717911 668.1426139 750.6683901 350.4686897 909.2262169 871.8116028 1102.435263 652.0016959 861.1971447 1110.610978 1367.650966 1099.833563 1157.167632 1333.314683 938.0819315 600.6072611 1739.393224 1319.916715 605.0132055 401.8222415 1298.841371 927.8128448 618.027819 1284.100442 612.5308683 745.0159718 735.1174161 802.0859255 361.7002013 477.6860855 798.1296605 575.5887228 774.1114066 1121.31537 345.3262942 740.7276559 568.1855089 825.9617361 913.3349691 484.6470967 902.5820876 995.7035693 574.5192229 379.5781591 762.4914659 606.7074753 1041.52965 700.8948336 14.44_485.3268m/z 0 0 0 0 0 0 0 4.600194401 10.25224907 9.055884954 5.210967622 0 0 0 0 0 0 0 8.859092063 13.96320357 0 0 3.604403444 19.4411888 0 0 0 0 0 0 0 0 0 0 37.94878755 0 0 0 0.000636016 0 4.060412059 0 0 4.088841131 6.398166382 7.70584294 0 65.3197695 100.9882282 51.21667266 51.29635381 181.2712301 77.02065742 0 0 0.009306055 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.001301584 0 0 0 0 0 0 0 0 0 0 0 0 0 14.44_547.2090m/z 17.23466675 29.93789213 24.83699909 26.20934008 28.95612444 30.93973805 16.85707685 19.61370151 13.55806479 28.89025785 17.02232116 7.729586488 21.68384672 15.92503151 32.437674 23.57238433 27.38836739 33.83825089 5.041125706 0 0 4.948968955 13.61674738 0 0 0 0 0 8.505361493 3.698434819 0 0 0 0 0 0 0 0 0 0 0.707958764 0 0 0 2.998649066 0 0 0 0 0 6.028330958 0 0 16.80038786 13.66883025 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9.731710299 26.08969127 95.26223409 155.976975 117.6054037 69.05619703 182.9693849 41.41963473 39.23838335 336.1942592 190.1088523 20.36032994 57.33535758 36.68346196 36.46796864 32.32671027 32.53265347 102.5446602 95.36058871 293.0688551 191.1172184 0.627255953 8.768245634 52.28307165 31.46436248 64.01184402 29.05157017 29.18488625 47.05814476 59.4364937 6.414590843 40.85179189 47.89717982 25.4065136 4.832494723 13.34352263 20.89060671 12.02966528 3.284524465 18.1524085 10.25345687 0.178466874 21.48313207 31.17987428 33.82127536 7.349513885 9.931061595 10.0873604 9.119813027 12.82543504 14.07989465 14.70028652 15.07467342 11.11742522 1.502481078 14.34423667 14.9617844 10.99843111 0 19.85124584 16.42055059 0.780192116 5.172248282 63.90705044 5.226222541 8.720583245 10.78354062 14.49_277.1452m/z 15.71780204 16.46461402 20.31942788 20.0835952 8.820578179 10.25630638 30.68314163 24.90135351 22.52490226 38.63746492 34.80030046 25.21777715 21.13935264 21.81516109 21.6506732 24.86289798 21.54530591 23.71026541 15.98960568 19.96743045 20.62010782 9.929500771 30.16575497 34.29501978 69.62937402 74.32894264 44.63804579 24.59623086 51.78106329 21.35076244 41.26964833 46.16823818 33.36735262 100.3204474 78.32814807 10.66589002 17.50499456 28.10207228 54.1406249 84.02010126 23.31388141 34.30180124 61.56245349 33.54670132 18.77316217 32.17405854 40.7019515 63.71498579 48.49848631 63.76030392 53.38052434 47.79038115 43.9628439 15.38316076 25.94367548 21.0047551 8.014377669 12.56612349 7.726726331 33.13790475 39.64096285 61.45137099 71.57161161 14.93610974 10.81483289 4.170626726 27.3078081 10.90006066 13.25725127 17.31917709 15.83040075 23.82203885 18.25847015 17.24218424 30.39312328 13.09380532 22.70619695 50.31879377 78.15529566 12.58630345 29.05770718 31.30014164 28.84216989 17.64760993 28.84815528 23.71787899 24.14586712 14.53_360.2674n 84.2939662 65.8343793 78.37619861 53.74438588 37.47230652 37.92797483 30.82102472 0 0 0 0 0 92.27514117 44.12886689 35.01370318 28.90366522 16.77683998 18.68389497 2.112951978 0 0 1.836388072 0 0 0 0 0 0 52.56521599 0 0 0 0 0 0 22.64752911 14.38369778 0 27.72392144 0 2.644032279 1.759920944 0 0 0 0 0 4.591557719 0 113.1900214 151.2455651 0 0 19.31485035 15.50188234 21.11721596 10.78598915 23.26718565 3.1192575 3.834447371 0 22.03844458 0 23.42119353 18.88461426 21.60666842 0 4.002719365 32.06947738 4.334724675 5.817262024 3.677477957 14.09231632 0 0 3.000646702 0 0 11.07673477 9.852344375 10.47725133 43.40809877 7.696864401 1489.089056 1353.332738 14.91057746 99.43102101 14.53_449.3224m/z 6.629989899 5.263447431 8.169502373 3.745480121 5.216347826 5.586898902 27.71013075 18.97924746 29.90327846 34.15629583 27.50692686 31.83937866 13.23724781 20.4172686 11.0744003 4.949697853 16.22269202 11.23687815 9.03040171 14.90923079 25.36759783 40.88188976 74.55408356 31.48886632 57.54447659 30.10712427 23.02541342 23.35876085 50.28575994 6.637758129 141.9827885 44.79313785 35.80603779 43.96865267 27.37175954 0.158453909 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256.5370331 66.07748942 16.86514091 113.013365 81.1592256 164.574115 156.9128071 53.58066435 0 17.10083886 2.994999368 209.0356809 340.2749907 33.49655474 16.37360123 446.1892932 158.1158463 130.0771509 167.7188819 0 0 85.64616362 4.034348494 362.1595618 415.6136771 628.7014861 904.5232266 35.46798056 58.25543432 9.82_379.2124m/z 33.74016246 30.19078168 35.68680271 28.68453273 24.78803264 19.46334043 0.658643632 9.019278836 17.30463006 21.46639985 9.121229104 0 25.53812364 10.63316269 18.27511289 11.93486866 26.10604738 21.42225899 2.068675776 19.6415925 4.695682114 1.046103354 0 0 7.875373374 21.0453218 23.61925252 2.353387273 0 0 9.967982626 11.06144349 21.93992101 15.65565405 16.46036722 6.834351861 1.697262457 8.531796975 8.938131508 9.645904054 78.30865298 17.74177959 16.90239459 29.07401236 10.77921132 7.757522768 44.35151818 0 6.188849927 5.304549076 6.412539952 0 0 8.325382197 3.152159538 0 4.829420414 0 6.436492186 24.0620559 30.98371085 117.491014 135.3808474 9.273170685 42.40558852 109.3547338 26.74534588 16.00978778 31.3295461 3.356541356 18.72773876 0 3.920396653 7.241597898 0 19.76601899 4.679649564 36.84008152 34.08675897 39.69029928 0 104.4597108 129.3965479 3.612058837 11.39928294 6.230713861 0 9.83_347.2421m/z 0.193885794 0 0 0 0 0 32.94661551 43.7394903 45.50784724 30.36371909 40.7749796 45.89842535 9.435818683 5.508392334 17.79174813 9.030914118 11.67640506 5.000098771 38.21704165 99.04391829 3.566265906 7.003100508 0 18.46893543 0 0 0 44.96317511 0 26.66188923 65.06059471 78.49999586 124.3790856 180.29949 187.2587788 29.72547706 5.947156157 16.65889381 12.86141085 0 18.99328152 254.813899 335.3947739 51.07048972 66.9518848 87.59782181 189.543842 69.92467332 61.78601474 17.2459258 24.81739816 16.7615151 88.01130792 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.213906869 0 0.571326938 0 0 0 0.198365786 0 0 0 0 0 0 0 9.83_388.2682m/z 0 0 0 0 0 0 5.085959614 4.483296707 4.903368307 5.783787192 13.24183403 14.89019721 0 0 0 0 0 0 12.67888456 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7.822798265 8.648508201 4.602031167 1.697794922 0 2.360307818 2.99648105 0 0 2.242628533 8.880745745 0 0 0 0 0 0 0 3.432114221 11.74746257 0 0.323736371 22.53536083 17.16884366 18.70380471 37.25345893 5.134224819 113.4717657 0 0 0 0 51.9788238 45.11278474 0 0 18.82107982 12.82591323 10.51372864 4.86099713 8.755439303 32.46856449 6.191058813 9.358244039 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.796610705 0 0 0.071097595 0 3.225974933 0 22.34360885 40.32639438 0 0 0 6.111244653 0 4.41651003 0 0 9.89_419.2123m/z 11.40311197 9.163662866 9.465184287 11.74273516 2.470764155 1.569982554 34.35392265 38.38466711 33.41843477 31.58240864 18.35780789 17.66204445 22.49414069 16.35427856 17.11869401 18.04474332 17.70124436 10.96611846 50.44956076 134.5287309 68.65394701 44.55689489 28.81484037 60.34353853 18.74302322 12.78280486 31.23131676 24.76041341 20.59272575 13.43101533 0 85.35072723 71.75390484 65.26621577 140.6689775 43.1547554 32.07818294 30.40490443 25.06117976 0 46.47245095 65.95110168 170.8512132 36.25582424 44.11557882 44.22177793 73.34217409 15.56409988 61.10242629 42.15346425 68.16717993 52.77631656 66.99896531 4.450570602 0 0 4.143101471 3.893400155 17.58107058 0 33.70721533 8.725469236 27.17595354 7.709269209 17.1141712 0.882470339 0 0 0 9.321571659 98.01747666 0 0 18.32614214 6.087870386 9.779768762 25.53703257 115.6167709 55.27885687 6.554441061 13.60124018 38.84473191 20.12596993 9.721813357 0 0 9.485220413 9.89_487.3021m/z 0 0 0 0 0 0 23.42334026 17.18495033 11.55323369 21.70299183 25.15008649 23.10124287 7.210342142 0 5.070931658 2.593823598 7.810008103 0 29.74615342 57.66778169 13.97522939 25.54277351 13.37709503 0 0 0 7.096204575 23.5988482 14.30191608 5.814545192 5.090176814 89.20013931 100.9420636 51.65605332 118.9850721 41.71110927 27.94643316 3.364708793 1.835536982 6.046020409 11.68261954 4.652692513 4.430440145 68.92925809 39.51156859 25.71085234 59.89490737 7.611128884 12.93052682 14.16908424 9.301739738 0 10.10991741 0 20.99878804 0 25.48400381 0 0.361434273 0 0 0 0 0 0 0 0 1.725703082 0 0 0.352757209 0.601232552 0 0 0.077440133 0 0 0 0 0.020615875 0 0 0 0 0 0 0 9.92_267.1608m/z 2.050176151 0 2.717391189 2.379989359 0 0 0 3.236244824 9.281101277 9.139403147 0 0 2.615484535 4.423919678 2.955818146 2.31921266 2.960578418 0 0 3.91561257 0 0 24.5429359 7.317367619 0 0 0 0 0 5.54000905 0 23.91299344 20.78673496 21.3624582 50.16847886 0 2.410583877 3.005628198 4.321735734 0 45.5228045 10.89280138 15.75628302 0 3.359881266 11.85393648 14.89102918 0 0 10.28914585 12.7008905 6.436671495 23.31397518 0 0 0 0 0 0 0 0 0 21.80431519 0 0 0 0 1.698014104 0 0 0 0 0 89.65851986 0 0 0 81.76982249 52.77165716 0 0 14.74961858 0 0 0 0 0 9.92_285.1140m/z 0 2.758227866 4.439369254 5.447394741 1.495310152 3.182570131 50.23178114 50.05900767 54.62561655 67.08197642 53.19270983 50.77278206 14.38846339 22.5637207 22.36240145 23.09386287 25.85457449 20.80590987 34.79562395 26.71899752 69.67712878 66.15668467 109.9807288 95.96418707 131.0716994 96.68793156 28.31365367 40.63518432 7.73662252 131.0051851 225.7714591 97.47412793 98.65024528 118.3733572 141.5786748 28.80003363 32.2344991 173.5625752 213.4595877 10.90537101 92.96898836 23.12719119 5.416350917 33.11119009 20.41430129 67.48305443 120.9484223 71.22890326 47.45259153 5.677025399 2.773649048 151.2924637 135.1614872 0 0 0 0 0 0 0 7.813079816 7.759229997 40.65179005 0 2.78473706 0 0 0.766775816 0 0 0 0 0 74.73180819 0 0 0 91.74379559 119.509863 0 0 0 0 0 0 0 0 9.92_415.1819m/z 32.84020672 26.44377322 43.28642196 26.98430902 39.86177609 18.97615345 45.16451521 30.29624664 25.60759209 50.08493774 45.6251033 54.66056081 27.72498013 26.36628249 35.98686267 26.47720526 28.38239674 34.37215853 48.93401723 99.66963603 16.44263699 12.15849909 45.58098798 14.23324503 17.76227615 59.02535975 5.423664456 15.9763673 0 10.16934496 8.531775576 46.49550357 46.80302164 20.53161797 75.67602853 59.06115674 52.72487834 86.6667193 34.93258343 0 42.45830111 57.31628513 138.0642491 61.29125795 31.76209815 28.74655597 90.68617504 0 23.18660768 80.62792734 130.887529 5.529630603 0 1.749286111 14.23240458 151.1334553 56.07026567 37.78010151 42.93773727 13.97988656 0 48.1445822 56.20289635 3.431169436 1.985930326 0 0 3.920214531 4.942299049 20.22048717 113.4140487 74.80174563 23.4630755 87.79613779 5.680991053 45.30040646 155.5044473 38.34105806 0 60.83024981 0 153.6960251 59.65434603 162.5145582 321.7868688 2.409866292 0 9.92_482.3248n 19.11392545 29.64448717 22.22419647 31.33062472 13.60334139 31.55352016 16.94119853 22.23480556 25.00548426 42.04206168 27.81911079 23.29873089 13.82336551 26.67555229 22.6737065 24.70432915 17.28478189 14.07408271 15.46532147 8.84719773 39.22193822 44.25296187 37.4577013 13.65168379 0 48.18641824 4.503973164 4.06181906 6.546471107 107.705456 40.98986422 235.7305899 156.4820597 0 0 30.39372478 18.9332892 50.79642661 17.35087651 4.64836168 122.4819137 0 10.38761685 148.4501379 7.711785691 46.96244129 210.2825318 26.98807998 19.32352486 6.681008584 0 7.990109815 0 3.274558104 0 0 0 21.61249703 23.78159219 26.18485023 13.54635514 30.34600133 25.82212265 27.52136218 94.59759974 37.70669094 9.731747403 51.85007884 27.84333805 55.91755947 66.80346846 19.21264909 3.697314413 26.4075849 21.37438919 30.04130199 22.36042347 0 11.81466508 72.84112864 11.16479924 78.88628634 149.0348072 0 41.07196344 11.48542708 0 9.95_409.2561m/z 22.54737569 28.39891727 22.00541642 32.09765884 21.96625497 16.952228 15.57688648 15.0246716 15.4141559 12.37309337 21.12310081 21.87251146 10.45765792 18.47787452 11.52121838 31.75177296 18.36005343 15.64054955 54.01120503 68.99448347 11.78011858 6.256698099 0 0 0 125.4532569 107.9403244 0.465114384 0 9.94720654 2.49578836 10.75961672 36.63027334 10.23587474 21.63751984 6.692732011 25.3536401 17.8748013 4.92234237 0 85.60291164 4.97295983 13.91707576 53.01024998 6.903805702 10.25717455 65.02523898 0 34.87753666 0 0 3.839032719 0.194508109 0 9.564266988 0 0 280.7052312 112.5972398 0 0 6.290036433 4.901917538 2.664558936 27.00339352 20.13761879 0 3.271681992 0 50.71238339 38.5567427 23.8104378 0 6.294462343 0 37.54330857 43.36889088 20.44062929 10.06921385 94.96077804 38.54768021 280.3668631 154.07518 0.644255086 1.112260748 0 5.757320432 9.95_459.2241m/z 0 0 0 3.210160168 0 0 3.548012766 3.423186077 0 0 2.482613378 6.305244779 0 0 0 2.627991036 0 3.061969716 0 18.1720346 0 3.257262401 0 4.489147676 0 0 0 0 0 0 0 4.039568844 10.6751601 0 5.219545175 3.840019982 0 11.06163926 0 0 27.47620798 0 46.2268915 49.96831409 7.272643702 17.36586251 46.47926513 0 0 0 0 0 0 2.078138672 0 0 0 4.021412559 29.78832206 0 0 0 0 21.88138394 68.01750276 5.081686 0 2.947134878 0 0 12.28665676 0 0 29.17890098 0 0 0 0 47.57820614 69.49019199 0 0 122.5335537 2.730817771 1.719280902 0 29.65937773 9.97_529.3374m/z 11.44403833 15.76583292 13.20956875 9.131457886 3.656367496 9.001583447 0 3.330544478 1.036621772 0 0.538984419 2.535008335 0 0 5.464219504 6.870464225 5.348191384 0 0 0 0 0 0 0 0 0 3.856363262 0 2.751835054 0 0 0 0 0 0 0 0 0 0 9.114061062 115.271908 0 0.166954545 12.81256169 0 0 4.94875028 0 0 0 1.871741683 0 0 0 0 0 0 7.281332529 14.21756422 20.31288926 27.9658604 60.72624084 0 0 51.73616167 31.21847118 0 12.58829511 0 35.08180249 116.1693791 3.243177726 0 8.004113827 0 38.98018429 61.61359561 0 0 88.10560386 23.58023968 78.66630832 83.91504786 6.28846005 23.71212073 0 0 9.97_639.3039m/z 28.7489405 39.19320208 29.00825269 30.96253613 18.02898003 26.42175306 0 0 0 2.894049195 0 0 26.08494533 20.85563035 21.75709882 24.58364047 17.12994967 4.723517093 0 0 0 0 0 0 0 0 9.163770048 0 0 4.426713811 0 0 0 0 0 3.203433736 0 0 0 0 8.447503079 0 0 0 0 0 0 0 0 0 0 0 0 4.935828399 60.60923894 22.40447599 37.83405829 39.90178796 26.86668564 18.36648485 13.88341878 55.27137699 0 0 4.880857977 0 0 61.22012725 122.885044 29.41283684 40.310743 48.58662266 0 49.30789748 21.5883331 26.31038717 0 441.6402226 76.26911943 51.48495056 0 0 0 35.37334091 45.77208302 24.92635681 0 9.99_366.2592n 36.83514444 50.33489405 42.42015751 30.03508504 34.84976218 41.91996759 117.2031533 100.3003306 129.1508318 121.6804844 131.6837582 112.1641229 54.72579187 56.82379376 55.65412569 77.12894918 66.96116898 71.04486179 87.05480295 203.9526515 6.792804462 9.145758191 14.93104876 85.60863782 32.2698707 250.241113 38.97944177 103.0432477 24.8556265 157.5422746 218.6801681 225.1580348 259.0439644 315.0727433 280.8880096 156.3241121 74.73902904 39.46854024 13.55637784 68.56371283 262.2960268 504.2100995 684.5948056 254.5389687 169.4241773 233.189199 386.4667746 199.7707926 198.9407028 90.57366354 162.0826157 39.98288752 112.7480931 0 0 0 0.974907525 18.24154385 5.402649082 17.56688918 32.82105345 93.23341873 101.8080318 24.58343799 69.25609056 62.2989649 47.72367155 21.74692484 9.281481554 8.602264918 47.53252126 18.28900074 7.869928573 14.6750775 0 95.11663834 54.61848747 119.6665658 66.77685638 38.71030947 13.07662316 219.2740798 274.4636541 296.8845792 342.235376 37.79204388 24.429517 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START Compound Quant m/z Ret. Index Other ID Spectra Kegg PubChem 0.81_197.0118m/z 197.0118173 0.81 0.81_235.0459m/z 235.0458837 0.81 0.81_308.0988m/z 308.0988324 0.81 0.81_343.9949m/z 343.9949266 0.81 0.81_351.0550m/z 351.0549816 0.81 0.82_127.0509m/z 127.0509001 0.82 0.82_194.9287m/z 194.9287378 0.82 0.82_204.0545n 241.0025321 0.82 0.82_228.0302n 227.0224182 0.82 0.82_253.0128m/z 253.0128282 0.82 0.82_406.0790n 387.0605582 0.82 0.82_483.1011m/z 483.1010564 0.82 0.84_134.0222n 133.0143926 0.84 0.84_230.0248n 211.0255971 0.84 0.89_273.0287m/z 273.0287109 0.89 0.89_483.1353m/z 483.1352876 0.89 0.91_177.0403m/z 177.0403348 0.91 0.91_322.0899n 321.0820412 0.91 0.91_87.0084m/z 87.00837908 0.91 0.93_145.0379n 126.0195138 0.93 0.93_290.0643n 335.0620353 0.93 0.93_82.0292m/z 82.02917804 0.93 0.94_172.0623m/z 172.062306 0.94 0.96_166.0172m/z 166.0172236 0.96 0.98_116.0715m/z 116.0714711 0.98 0.99_202.0294m/z 202.029414 0.99 0.99_242.0785m/z 242.0785227 0.99 0.99_251.0026m/z 251.0025643 0.99 1.01_134.0474m/z 134.0473815 1.01 1.01_161.0453m/z 161.0453388 1.01 1.03_263.0649n 262.0571038 1.03 1.04_322.1140m/z 322.114024 1.04 1.04_432.2111m/z 432.2110806 1.04 1.04_554.6263m/z 554.6262736 1.04 1.06_150.0422m/z 150.0422364 1.06 1.06_290.0886m/z 290.0886069 1.06 1.06_350.1093m/z 350.1092889 1.06 1.06_581.1845m/z 581.1845368 1.06 1.08_101.0242m/z 101.024157 1.08 1.08_145.0143m/z 145.0142634 1.08 1.08_293.0529m/z 293.0529056 1.08 1.08_313.0176m/z 313.0175812 1.08 1.08_351.0583m/z 351.0582954 1.08 1.11_137.0359m/z 137.0358745 1.11 1.11_236.0676m/z 236.0675678 1.11 1.13_89.0237m/z 89.02372412 1.13 1.15_111.0198m/z 111.019771 1.15 1.16_153.0308m/z 153.0308027 1.16 1.16_243.0622m/z 243.0621548 1.16 1.18_148.0435m/z 148.0434966 1.18 1.18_174.0408m/z 174.0407921 1.18 1.18_224.0238m/z 224.0238123 1.18 1.18_245.0774m/z 245.0774386 1.18 1.18_249.0602m/z 249.0602228 1.18 1.18_260.0568m/z 260.0568049 1.18 1.23_148.0375n 147.0296403 1.23 1.27_312.0946m/z 312.0945709 1.27 1.27_314.0549m/z 314.0549265 1.27 1.28_122.0247m/z 122.0247102 1.28 1.28_191.0193m/z 191.0192596 1.28 1.34_540.0535m/z 540.0535387 1.34 1.37_167.0210m/z 167.0209987 1.37 1.40_158.0458m/z 158.0458317 1.40 1.40_261.0080m/z 261.0080472 1.40 1.47_249.0077m/z 249.0076736 1.47 1.49_135.0314m/z 135.0314053 1.49 1.49_186.0410m/z 186.0409548 1.49 1.49_293.0521m/z 293.0521485 1.49 1.54_234.0989m/z 234.0989087 1.54 1.56_128.0355m/z 128.0354701 1.56 1.56_202.0724m/z 202.0724345 1.56 1.66_332.1463m/z 332.1462523 1.66 1.68_160.0616m/z 160.0616189 1.68 1.70_321.0830m/z 321.0830408 1.70 1.75_200.0568m/z 200.0568284 1.75 1.78_118.0267n 117.0189231 1.78 1.78_257.0282m/z 257.0281654 1.78 1.78_73.0288m/z 73.02876115 1.78 1.80_290.0887m/z 290.0886723 1.80 1.82_151.0260m/z 151.02601 1.82 1.82_180.0665m/z 180.0664694 1.82 1.82_188.0563m/z 188.0563231 1.82 1.82_217.1193m/z 217.119282 1.82 1.82_325.0420m/z 325.0419922 1.82 1.82_383.1229m/z 383.1229425 1.82 1.88_350.1094m/z 350.1094252 1.88 1.94_283.1644m/z 283.1644492 1.94 1.94_361.1071m/z 361.1071264 1.94 1.95_159.0664m/z 159.0663506 1.95 10.00_273.1701m/z 273.1701188 10.00 10.00_407.2778m/z 407.2777872 10.00 10.00_513.3431m/z 513.3431329 10.00 10.02_392.2024n 413.2048267 10.02 10.02_572.3264m/z 572.3263851 10.02 10.06_413.2524m/z 413.2523769 10.06 10.07_255.5814m/z 255.5814416 10.07 10.07_363.1459m/z 363.1459168 10.07 10.07_381.2283m/z 381.2282691 10.07 10.07_449.2154m/z 449.2154181 10.07 10.07_511.1855m/z 511.1854868 10.07 10.07_763.4645m/z 763.4644851 10.07 10.09_350.2080n 349.2002023 10.09 10.09_423.2752m/z 423.2752118 10.09 10.09_491.2627m/z 491.2627269 10.09 10.09_545.3283m/z 545.3282593 10.09 10.11_251.1293m/z 251.1293293 10.11 10.11_494.2567m/z 494.2567413 10.11 10.12_485.2215m/z 485.221529 10.12 10.14_276.1041n 275.0962609 10.14 10.14_351.2176m/z 351.2175753 10.14 10.14_379.2468m/z 379.2468166 10.14 10.18_273.1710m/z 273.1709961 10.18 10.18_447.2054m/z 447.2053994 10.18 10.18_470.2309m/z 470.2308983 10.18 10.19_373.1853m/z 373.1852589 10.19 10.19_500.2681m/z 500.2680529 10.19 10.21_357.1015m/z 357.1015441 10.21 10.23_211.1340m/z 211.133954 10.23 10.23_394.2716n 431.2102419 10.23 10.24_317.1953m/z 317.1952563 10.24 10.24_350.2473n 387.1853556 10.24 10.24_367.0972m/z 367.09717 10.24 10.24_425.1794m/z 425.1793808 10.24 10.26_352.1226m/z 352.1225507 10.26 10.26_407.2802m/z 407.2802183 10.26 10.26_499.2013m/z 499.201342 10.26 10.28_413.1695m/z 413.1694947 10.28 10.28_415.1811m/z 415.1810664 10.28 10.28_503.2346m/z 503.2346074 10.28 10.29_282.1973n 319.1225759 10.29 10.29_345.2281m/z 345.2281257 10.29 10.29_409.1920m/z 409.1920238 10.29 10.29_489.3189m/z 489.3189241 10.29 10.31_572.3263m/z 572.3263143 10.31 10.33_398.1645m/z 398.1645161 10.33 10.33_409.2559m/z 409.2558658 10.33 10.33_633.2931m/z 633.2930664 10.33 10.37_275.0962m/z 275.0962321 10.37 10.37_301.2010m/z 301.2010158 10.37 10.37_389.1655m/z 389.165545 10.37 10.37_468.2940m/z 468.2940098 10.37 10.37_531.3172n 530.2791214 10.37 10.37_577.1480m/z 577.1479839 10.37 10.38_325.0791m/z 325.0791489 10.38 10.40_379.2124m/z 379.2124158 10.40 10.43_303.2152m/z 303.2152071 10.43 10.43_487.3046m/z 487.3046 10.43 10.45_407.2771m/z 407.2771087 10.45 10.45_445.1895m/z 445.1895416 10.45 10.47_469.2805m/z 469.2804641 10.47 10.49_365.2322m/z 365.2321706 10.49 10.49_415.1813m/z 415.18127 10.49 10.50_363.2223m/z 363.2222937 10.50 10.50_391.2465m/z 391.2465052 10.50 10.52_281.1397m/z 281.1396674 10.52 10.52_411.2358m/z 411.2357713 10.52 10.52_720.3837m/z 720.3837041 10.52 10.54_450.2971m/z 450.297108 10.54 10.55_387.1900m/z 387.189997 10.55 10.55_429.1957m/z 429.1956662 10.55 10.57_422.2673n 421.2594873 10.57 10.60_329.0673m/z 329.0673482 10.60 10.60_427.1827m/z 427.1826866 10.60 10.62_366.2601n 347.2417193 10.62 10.64_409.2594m/z 409.2593645 10.64 10.64_513.3406m/z 513.3406132 10.64 10.66_255.0797m/z 255.0797435 10.66 10.66_255.5815m/z 255.5814899 10.66 10.66_377.2300m/z 377.2300462 10.66 10.66_485.2218m/z 485.2218283 10.66 10.67_380.2159m/z 380.2159201 10.67 10.67_460.3427n 481.3168158 10.67 10.69_381.1132m/z 381.1131632 10.69 10.69_640.2903m/z 640.2903142 10.69 10.71_305.1856m/z 305.1855825 10.71 10.71_365.2317m/z 365.2316719 10.71 10.72_487.3023m/z 487.3022933 10.72 10.74_349.2019m/z 349.2018567 10.74 10.74_439.2658m/z 439.2658003 10.74 10.74_622.2777m/z 622.2776692 10.74 10.76_466.2667n 503.2089407 10.76 10.78_215.1291m/z 215.1290725 10.78 10.78_329.0658m/z 329.0658047 10.78 10.78_347.2432m/z 347.2432311 10.78 10.78_445.1908m/z 445.1908376 10.78 10.78_470.2887n 491.2655751 10.78 10.78_494.2891m/z 494.2890614 10.78 10.78_529.3283m/z 529.3283443 10.78 10.78_605.2984m/z 605.2983948 10.78 10.79_415.1812m/z 415.18123 10.79 10.79_424.2828n 423.2750244 10.79 10.79_482.2300m/z 482.2299807 10.79 10.79_485.2867m/z 485.2866972 10.79 10.79_525.1408m/z 525.1408399 10.79 10.81_389.1664m/z 389.1664187 10.81 10.81_409.1912m/z 409.1911989 10.81 10.81_426.2434n 447.2175621 10.81 10.81_501.2206m/z 501.2205526 10.81 10.83_421.2591m/z 421.2590919 10.83 10.83_489.2488m/z 489.2487811 10.83 10.83_572.3262m/z 572.3261621 10.83 10.84_376.1437m/z 376.1437463 10.84 10.84_443.1740m/z 443.1739768 10.84 10.84_513.3397m/z 513.3396509 10.84 10.84_517.3133m/z 517.3133155 10.84 10.86_465.3223m/z 465.3222583 10.86 10.88_533.3073m/z 533.3073409 10.88 10.88_607.3134m/z 607.3133729 10.88 10.89_358.2058m/z 358.2057912 10.89 10.89_373.5731m/z 373.5730616 10.89 10.89_391.2472m/z 391.2471653 10.89 10.89_393.1972m/z 393.1972389 10.89 10.89_459.2080m/z 459.2079578 10.89 10.91_227.1290m/z 227.1290105 10.91 10.91_356.2077m/z 356.2077233 10.91 10.91_468.2147m/z 468.2146821 10.91 10.91_639.3046m/z 639.3045711 10.91 10.93_409.2560m/z 409.2560099 10.93 10.95_427.1823m/z 427.1822765 10.95 10.95_481.3163m/z 481.3163181 10.95 10.95_501.2207m/z 501.2207318 10.95 10.96_402.1977m/z 402.1976535 10.96 10.96_413.1653m/z 413.1653366 10.96 10.96_487.2994m/z 487.2993951 10.96 10.96_497.3477m/z 497.3477343 10.96 10.98_464.3316n 463.3060175 10.98 10.98_484.2453m/z 484.2453127 10.98 10.98_583.2913m/z 583.2912914 10.98 10.98_747.1528m/z 747.1527633 10.98 11.00_307.0649m/z 307.0648713 11.00 11.00_365.2298m/z 365.2297882 11.00 11.00_643.3112n 642.303326 11.00 11.01_468.3381n 513.3404159 11.01 11.03_384.2172n 429.1949824 11.03 11.03_451.2740m/z 451.2739556 11.03 11.03_453.2847m/z 453.2846597 11.03 11.05_371.2515m/z 371.2515124 11.05 11.05_413.1984m/z 413.1984228 11.05 11.05_415.1810m/z 415.1809966 11.05 11.05_468.2150m/z 468.2150322 11.05 11.05_505.2181m/z 505.2180982 11.05 11.05_605.2978m/z 605.2977596 11.05 11.07_434.2304m/z 434.2304191 11.07 11.10_395.2006m/z 395.2006265 11.10 11.10_509.3104m/z 509.3104041 11.10 11.12_316.1201m/z 316.1200955 11.12 11.12_413.2516m/z 413.2516299 11.12 11.12_481.3153m/z 481.3153135 11.12 11.12_506.2706n 551.2683498 11.12 11.15_349.2019m/z 349.2019239 11.15 11.15_587.2883m/z 587.2882814 11.15 11.17_365.2315m/z 365.2314744 11.17 11.17_489.3125m/z 489.3125153 11.17 11.17_607.3139m/z 607.3139453 11.17 11.17_609.3271m/z 609.3271328 11.17 11.19_424.2818n 423.2740225 11.19 11.19_445.1909m/z 445.1909479 11.19 11.19_446.2832n 491.2808692 11.19 11.19_457.1904m/z 457.1903641 11.19 11.20_387.1860m/z 387.1859962 11.20 11.20_396.2435n 417.2067053 11.20 11.20_459.2373m/z 459.2373305 11.20 11.20_502.3215n 523.2725069 11.20 11.20_847.5617m/z 847.5617009 11.20 11.22_471.2410m/z 471.2410419 11.22 11.22_484.2727m/z 484.2726904 11.22 11.24_333.2072m/z 333.2071731 11.24 11.24_372.2216n 393.1957415 11.24 11.26_391.2462m/z 391.2462429 11.26 11.27_363.2160m/z 363.2160264 11.27 11.27_389.2244m/z 389.2244118 11.27 11.27_408.2837m/z 408.2836929 11.27 11.27_487.3012m/z 487.3011685 11.27 11.27_589.3047m/z 589.3047332 11.27 11.29_454.2900n 475.2641628 11.29 11.29_508.3078n 529.2818825 11.29 11.29_626.3087m/z 626.308719 11.29 11.31_393.2632m/z 393.2631797 11.31 11.31_442.1908m/z 442.1908037 11.31 11.31_461.2521m/z 461.2520846 11.31 11.32_380.2518m/z 380.2517771 11.32 11.32_407.1754m/z 407.1754491 11.32 11.32_467.2712m/z 467.2711625 11.32 11.32_549.2531m/z 549.2530552 11.32 11.34_376.2513n 421.2575493 11.34 11.36_379.1778m/z 379.1777673 11.36 11.36_428.2278n 409.190799 11.36 11.36_536.3235m/z 536.3234859 11.36 11.36_609.3293m/z 609.3293382 11.36 11.38_481.2464m/z 481.2463721 11.38 11.39_230.1524n 229.1445675 11.39 11.39_479.3013m/z 479.3013158 11.39 11.41_396.2445n 377.231928 11.41 11.41_399.1872m/z 399.187173 11.41 11.43_331.2328m/z 331.2327595 11.43 11.43_349.2018m/z 349.2018159 11.43 11.43_429.1953m/z 429.1952917 11.43 11.43_465.3217m/z 465.3216672 11.43 11.43_512.3320n 511.3266897 11.43 11.43_843.5667m/z 843.5667249 11.43 11.44_391.1813m/z 391.1812639 11.44 11.44_464.3441n 501.2921688 11.44 11.44_561.3013m/z 561.301319 11.44 11.44_595.2758m/z 595.2758232 11.44 11.44_931.6521m/z 931.6520544 11.44 11.46_451.2699m/z 451.2699261 11.46 11.46_621.2747m/z 621.2746736 11.46 11.48_619.2603m/z 619.2602524 11.48 11.50_324.2165m/z 324.2164709 11.50 11.50_365.2324m/z 365.2323805 11.50 11.50_551.2687m/z 551.2687019 11.50 11.50_560.2981n 581.2783021 11.50 11.53_321.1710m/z 321.1710266 11.53 11.53_345.2283m/z 345.2282892 11.53 11.53_394.2697n 431.2107311 11.53 11.53_442.3063n 463.3041024 11.53 11.55_395.2402m/z 395.2402011 11.55 11.55_427.1814m/z 427.1814473 11.55 11.55_499.2009m/z 499.2009383 11.55 11.55_623.2915m/z 623.2915091 11.55 11.56_514.2842m/z 514.2842007 11.56 11.56_541.2523m/z 541.2523462 11.56 11.58_418.2137m/z 418.213712 11.58 11.58_512.2702m/z 512.2702378 11.58 11.58_541.2784m/z 541.27835 11.58 11.60_380.2568n 379.2489397 11.60 11.60_410.2671n 391.2486621 11.60 11.60_452.3508n 473.324941 11.60 11.60_459.2370m/z 459.2369808 11.60 11.60_476.2448n 475.2458509 11.60 11.61_329.2334m/z 329.2334074 11.61 11.61_397.1712m/z 397.1711889 11.61 11.61_738.5316n 759.5057414 11.61 11.61_771.5063m/z 771.5062988 11.61 11.63_230.1521n 229.1442926 11.63 11.63_609.3281m/z 609.3281258 11.63 11.67_303.1264m/z 303.126363 11.67 11.67_488.2749m/z 488.2748898 11.67 11.67_504.2380n 503.2350179 11.67 11.68_327.2172m/z 327.2172286 11.68 11.68_485.2866m/z 485.2866078 11.68 11.68_501.3177m/z 501.317743 11.68 11.70_579.2632m/z 579.2631756 11.70 11.72_393.2621m/z 393.2620872 11.72 11.72_461.2553m/z 461.2552582 11.72 11.72_611.3441m/z 611.3441433 11.72 11.73_313.1660m/z 313.1660472 11.73 11.73_331.2474m/z 331.247448 11.73 11.73_449.3248m/z 449.3247632 11.73 11.73_487.3378m/z 487.3377537 11.73 11.73_605.2979m/z 605.2978723 11.73 11.75_301.2024m/z 301.2024211 11.75 11.75_349.2021m/z 349.2021238 11.75 11.75_636.3430n 635.2883854 11.75 11.77_426.2618m/z 426.2617999 11.77 11.77_567.2928m/z 567.2928302 11.77 11.79_457.2938m/z 457.2937992 11.79 11.79_509.3097m/z 509.3096938 11.79 11.80_364.2477n 363.2185647 11.80 11.80_365.2323m/z 365.2322895 11.80 11.84_291.1645m/z 291.1645253 11.84 11.84_403.2594m/z 403.259446 11.84 11.84_466.3238m/z 466.3238044 11.84 11.84_471.3061m/z 471.3061026 11.84 11.84_475.2677m/z 475.2677335 11.84 11.84_483.2070m/z 483.206977 11.84 11.84_555.2928m/z 555.2927821 11.84 11.84_815.5660m/z 815.5660411 11.84 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METABOLITES_END #END