#METABOLOMICS WORKBENCH PJTrim_20161222_162316 DATATRACK_ID:804 STUDY_ID:ST000547 ANALYSIS_ID:AN000835 PROJECT_ID:PR000401 VERSION 1 CREATED_ON February 8, 2017, 1:13 pm #PROJECT PR:PROJECT_TITLE Intergenerational murine gut microbiome variation PR:PROJECT_TYPE untargeted metabolomics PR:PROJECT_SUMMARY Inbred mice are used to investigate many aspects of human physiology, including PR:PROJECT_SUMMARY susceptibility to disease and response to therapies. Despite increasing evidence PR:PROJECT_SUMMARY that the composition and function of the murine intestinal microbiota can PR:PROJECT_SUMMARY substantially influence a broad range of experimental outcomes, relatively PR:PROJECT_SUMMARY little is known about microbiome dynamics within experimental mouse populations. PR:PROJECT_SUMMARY We investigated changes in the intestinal microbiome between C57BL/6J mice PR:PROJECT_SUMMARY spanning six generations (assessed at generations 1, 2, 3 and 6), following PR:PROJECT_SUMMARY their introduction to a stringently controlled facility. Faecal microbiota PR:PROJECT_SUMMARY composition and function were assessed by 16S rRNA gene amplicon sequencing and PR:PROJECT_SUMMARY liquid chromatography mass spectrometry, respectively. Significant divergence of PR:PROJECT_SUMMARY the intestinal microbiota between founder and second generation mice, as well as PR:PROJECT_SUMMARY continuing inter-generational variance, was observed. Bacterial taxa whose PR:PROJECT_SUMMARY relative abundance changed significantly included Akkermansia, Turicibacter and PR:PROJECT_SUMMARY Bifidobacterium (p< 0.05), all of which are recognised as having the potential PR:PROJECT_SUMMARY to substantially influence host physiology. Shifts in microbiota composition PR:PROJECT_SUMMARY were mirrored by corresponding differences in the faecal metabolome (r=0.57, PR:PROJECT_SUMMARY p=0.0001), with notable differences in levels of tryptophan pathway metabolites PR:PROJECT_SUMMARY and amino acids, including glutamine, glutamate and aspartate. The magnitude of PR:PROJECT_SUMMARY these changes in the intestinal microbiota and metabolome characteristics during PR:PROJECT_SUMMARY acclimation were on a scale with those observed between populations housed in PR:PROJECT_SUMMARY separate facilities, which differed in regards to husbandry, barrier conditions PR:PROJECT_SUMMARY and dietary intake. The microbiome variance reported here has major implications PR:PROJECT_SUMMARY for experimental reproducibility, and as a consequence, experimental design and PR:PROJECT_SUMMARY the interpretation of research outcomes across as wide range of contexts. PR:INSTITUTE South Australian Health and Medical Research Institute PR:DEPARTMENT Infection and Immunity Theme PR:LAST_NAME Choo PR:FIRST_NAME Jocelyn PR:ADDRESS SAHMRI, North Terrace, Adelaide, SA 5000, Australia PR:EMAIL Jocelyn.choo@sahmri.com PR:PHONE N/A #STUDY ST:STUDY_TITLE Intergenerational murine gut microbiome variation ST:STUDY_TYPE Intergenerational ST:STUDY_SUMMARY Inbred mice are used to investigate many aspects of human physiology, including ST:STUDY_SUMMARY susceptibility to disease and response to therapies. Despite increasing evidence ST:STUDY_SUMMARY that the composition and function of the murine intestinal microbiota can ST:STUDY_SUMMARY substantially influence a broad range of experimental outcomes, relatively ST:STUDY_SUMMARY little is known about microbiome dynamics within experimental mouse populations. ST:STUDY_SUMMARY We investigated changes in the intestinal microbiome between C57BL/6J mice ST:STUDY_SUMMARY spanning six generations (assessed at generations 1, 2, 3 and 6), following ST:STUDY_SUMMARY their introduction to a stringently controlled facility. Faecal microbiota ST:STUDY_SUMMARY composition and function were assessed by 16S rRNA gene amplicon sequencing and ST:STUDY_SUMMARY liquid chromatography mass spectrometry, respectively. Significant divergence of ST:STUDY_SUMMARY the intestinal microbiota between founder and second generation mice, as well as ST:STUDY_SUMMARY continuing inter-generational variance, was observed. Bacterial taxa whose ST:STUDY_SUMMARY relative abundance changed significantly included Akkermansia, Turicibacter and ST:STUDY_SUMMARY Bifidobacterium (p< 0.05), all of which are recognised as having the potential ST:STUDY_SUMMARY to substantially influence host physiology. Shifts in microbiota composition ST:STUDY_SUMMARY were mirrored by corresponding differences in the faecal metabolome (r=0.57, ST:STUDY_SUMMARY p=0.0001), with notable differences in levels of tryptophan pathway metabolites ST:STUDY_SUMMARY and amino acids, including glutamine, glutamate and aspartate. The magnitude of ST:STUDY_SUMMARY these changes in the intestinal microbiota and metabolome characteristics during ST:STUDY_SUMMARY acclimation were on a scale with those observed between populations housed in ST:STUDY_SUMMARY separate facilities, which differed in regards to husbandry, barrier conditions ST:STUDY_SUMMARY and dietary intake. The microbiome variance reported here has major implications ST:STUDY_SUMMARY for experimental reproducibility, and as a consequence, experimental design and ST:STUDY_SUMMARY the interpretation of research outcomes across as wide range of contexts. ST:INSTITUTE South Australian Health and Medical Research Institute ST:DEPARTMENT Infection and Immunity Theme ST:LAST_NAME Rogers ST:FIRST_NAME Geraint ST:ADDRESS SAHMRI, North Terrace, Adelaide, SA 5000, Australia ST:EMAIL Geraint.rogers@sahmri.com ST:PHONE N/A ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 82 #SUBJECT SU:SUBJECT_TYPE Animal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN C57BL/6 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - SG1 Generation:1st Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG2 Generation:1st Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG3 Generation:1st Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG4 Generation:1st Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG5 Generation:1st Gen | Gender:M SUBJECT_SAMPLE_FACTORS - SG6 Generation:1st Gen | Gender:M SUBJECT_SAMPLE_FACTORS - SG7 Generation:1st Gen | Gender:M SUBJECT_SAMPLE_FACTORS - SG8 Generation:1st Gen | Gender:M SUBJECT_SAMPLE_FACTORS - SG9 Generation:1st Gen | Gender:M SUBJECT_SAMPLE_FACTORS - SG10 Generation:1st Gen | Gender:M SUBJECT_SAMPLE_FACTORS - SG11 Generation:1st Gen | Gender:M SUBJECT_SAMPLE_FACTORS - SG12 Generation:1st Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG13 Generation:1st Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG14 Generation:1st Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG15 Generation:1st Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG16 Generation:1st Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG17 Generation:1st Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG18 Generation:1st Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG19 Generation:1st Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG108 Generation:1st Gen | Gender:M SUBJECT_SAMPLE_FACTORS - SG109 Generation:1st Gen | Gender:M SUBJECT_SAMPLE_FACTORS - SG110 Generation:1st Gen | Gender:M SUBJECT_SAMPLE_FACTORS - SG111 Generation:1st Gen | Gender:M SUBJECT_SAMPLE_FACTORS - SG112 Generation:1st Gen | Gender:M SUBJECT_SAMPLE_FACTORS - SG156 Generation:2nd Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG157 Generation:2nd Gen | Gender:M SUBJECT_SAMPLE_FACTORS - SG158 Generation:2nd Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG159 Generation:2nd Gen | Gender:M SUBJECT_SAMPLE_FACTORS - SG160 Generation:2nd Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG161 Generation:2nd Gen | Gender:M SUBJECT_SAMPLE_FACTORS - SG162 Generation:2nd Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG163 Generation:2nd Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG166 Generation:2nd Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG167 Generation:2nd Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG168 Generation:2nd Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG170 Generation:2nd Gen | Gender:M SUBJECT_SAMPLE_FACTORS - SG164 Generation:3rd Gen | Gender:M SUBJECT_SAMPLE_FACTORS - SG165 Generation:3rd Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG169 Generation:3rd Gen | Gender:M SUBJECT_SAMPLE_FACTORS - SG171 Generation:3rd Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG172 Generation:3rd Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG173 Generation:3rd Gen | Gender:M SUBJECT_SAMPLE_FACTORS - SG174 Generation:3rd Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG175 Generation:3rd Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG176 Generation:3rd Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG177 Generation:3rd Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG178 Generation:3rd Gen | Gender:M SUBJECT_SAMPLE_FACTORS - SG179 Generation:3rd Gen | Gender:M SUBJECT_SAMPLE_FACTORS - SG180 Generation:3rd Gen | Gender:M SUBJECT_SAMPLE_FACTORS - SG181 Generation:3rd Gen | Gender:M SUBJECT_SAMPLE_FACTORS - SG182 Generation:3rd Gen | Gender:M SUBJECT_SAMPLE_FACTORS - SG183 Generation:3rd Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG184 Generation:3rd Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG185 Generation:3rd Gen | Gender:M SUBJECT_SAMPLE_FACTORS - SG186 Generation:3rd Gen | Gender:M SUBJECT_SAMPLE_FACTORS - SG187 Generation:3rd Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG188 Generation:3rd Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG189 Generation:3rd Gen | Gender:M SUBJECT_SAMPLE_FACTORS - SG190 Generation:3rd Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG191 Generation:3rd Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG192 Generation:3rd Gen | Gender:M SUBJECT_SAMPLE_FACTORS - SG202 Generation:6th Gen | Gender:M SUBJECT_SAMPLE_FACTORS - SG203 Generation:6th Gen | Gender:M SUBJECT_SAMPLE_FACTORS - SG204 Generation:6th Gen | Gender:M SUBJECT_SAMPLE_FACTORS - SG205 Generation:6th Gen | Gender:M SUBJECT_SAMPLE_FACTORS - SG206 Generation:6th Gen | Gender:M SUBJECT_SAMPLE_FACTORS - SG207 Generation:6th Gen | Gender:M SUBJECT_SAMPLE_FACTORS - SG208 Generation:6th Gen | Gender:M SUBJECT_SAMPLE_FACTORS - SG214 Generation:6th Gen | Gender:M SUBJECT_SAMPLE_FACTORS - SG221 Generation:6th Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG222 Generation:6th Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG223 Generation:6th Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG224 Generation:6th Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG225 Generation:6th Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG231 Generation:6th Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG232 Generation:6th Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG233 Generation:6th Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG234 Generation:6th Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG235 Generation:6th Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG236 Generation:6th Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG237 Generation:6th Gen | Gender:F SUBJECT_SAMPLE_FACTORS - SG238 Generation:6th Gen | Gender:F #COLLECTION CO:COLLECTION_SUMMARY Fresh faecal pellets were collected homogenised in PBS, centrifuged. Supernatant CO:COLLECTION_SUMMARY was extracted using SPE. CO:SAMPLE_TYPE Faeces CO:VOLUMEORAMOUNT_COLLECTED one faecal pellet CO:STORAGE_CONDITIONS -80C CO:COLLECTION_VIALS 1.5mL Eppendorff CO:STORAGE_VIALS 1.5mL Eppendorff CO:COLLECTION_TUBE_TEMP 4C #TREATMENT TR:TREATMENT_SUMMARY No treatment #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Faeces were homogenised in PBS , equivelent of 125 µg faecal supernatant was SP:SAMPLEPREP_SUMMARY extracted using solid phase extraction prior to UPLC-MS analysis. SP:PROCESSING_METHOD Homogenisation, SPE extraction SP:PROCESSING_STORAGE_CONDITIONS -80C SP:EXTRACTION_METHOD Faecal pellets were dispersed in 1 mL PBS by vortexing. Suspensions were then SP:EXTRACTION_METHOD centrifuged at 13000 x g for 5 mins and the supernatant collected for analysis. SP:EXTRACT_ENRICHMENT A 50 µL aliquot was placed in a pre-washed (1 mL acetonitrile) and equilibrated SP:EXTRACT_ENRICHMENT (1 mL 0.1% TFA aqueous) Oasis HLB 10 mg SPE cartridge (Waters Corporation, SP:EXTRACT_ENRICHMENT Milford, MA, USA). The sample was washed with 1 mL 0.1% TFA and eluted with 1 mL SP:EXTRACT_ENRICHMENT 0.1% TFA in 70% acetonitrile. SP:EXTRACT_STORAGE The eluent was lyophilized overnight in a RVC 2-33CD plus rotational vacuum SP:EXTRACT_STORAGE concentrator (Martin Christ Gefriertrocknungsanlagen GmbH, Osterode am Harz, SP:EXTRACT_STORAGE Germany) operated at 10 mBar and room temperature. SP:SAMPLE_RESUSPENSION Samples were reconstituted in 50 µL 0.1% FA, vortexed and centrifuged at 16 000 SP:SAMPLE_RESUSPENSION x g for 15 min. The supernatant was transferred into LC-MS-grade glass vials SP:SAMPLE_RESUSPENSION (avoiding the pellet) and stored at 6°C until use. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY RP C18 +ve and -ve Ion CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters Acquity BEH C18 (150 x 2.1mm, 1.7um) CH:COLUMN_NAME (Milford, MA, USA) CH:FLOW_RATE 400 µL/min CH:COLUMN_TEMPERATURE 45C CH:SOLVENT_A 0.1 % Formic Acid CH:SOLVENT_B 99.9% Acetonitrile 0.1% Formic Acid CH:WEAK_WASH_SOLVENT_NAME Water CH:WEAK_WASH_VOLUME 600 µL CH:STRONG_WASH_SOLVENT_NAME Acetonitrile CH:STRONG_WASH_VOLUME 200 µL CH:TARGET_SAMPLE_TEMPERATURE 6C CH:SAMPLE_LOOP_SIZE 20 µL CH:RANDOMIZATION_ORDER Random #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME SAHMRI, Mass Spectrometry Core Facility AN:OPERATOR_NAME Paul Trim AN:DETECTOR_TYPE TOF AN:SOFTWARE_VERSION MassLynx 4.1, EzInfo 3, Progenesis AN:DATA_FORMAT .raw #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Waters Synapt G1 MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:CAPILLARY_VOLTAGE 2.8 kV MS:COLLISION_ENERGY Trap CE 6, Transfer CE 4 MS:COLLISION_GAS Nitrogen MS:SOURCE_TEMPERATURE 120 C MS:DESOLVATION_GAS_FLOW 900 L/h MS:DESOLVATION_TEMPERATURE 450 C #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Normalised Intensity MS_METABOLITE_DATA_START Samples SG1 SG10 SG109 SG11 SG110 SG111 SG112 SG13 SG14 SG15 SG16 SG17 SG18 SG19 SG2 SG3 SG4 SG5 SG7 SG8 SG9 SG108 SG12 SG6 SG157 SG158 SG159 SG160 SG161 SG163 SG166 SG167 SG168 SG170 SG156 SG162 SG164 SG165 SG169 SG171 SG172 SG173 SG175 SG176 SG177 SG179 SG180 SG181 SG182 SG183 SG184 SG185 SG186 SG187 SG188 SG190 SG191 SG192 SG174 SG178 SG189 SG202 SG203 SG204 SG205 SG206 SG208 SG214 SG221 SG222 SG223 SG224 SG225 SG231 SG232 SG233 SG234 SG235 SG237 SG238 SG207 SG236 Factors Generation:1st Gen | Gender:F Generation:1st Gen | Gender:M Generation:1st Gen | Gender:M Generation:1st Gen | Gender:M Generation:1st Gen | Gender:M Generation:1st Gen | Gender:M Generation:1st Gen | Gender:M Generation:1st Gen | Gender:F Generation:1st Gen | Gender:F Generation:1st Gen | Gender:F Generation:1st Gen | Gender:F Generation:1st Gen | Gender:F Generation:1st Gen | Gender:F Generation:1st Gen | Gender:F Generation:1st Gen | Gender:F Generation:1st Gen | Gender:F Generation:1st Gen | Gender:F Generation:1st Gen | Gender:M Generation:1st Gen | Gender:M Generation:1st Gen | Gender:M Generation:1st Gen | Gender:M Generation:1st Gen | Gender:M Generation:1st Gen | Gender:F Generation:1st Gen | Gender:M Generation:2nd Gen | Gender:M Generation:2nd Gen | Gender:F Generation:2nd Gen | Gender:M Generation:2nd Gen | Gender:F Generation:2nd Gen | Gender:M Generation:2nd Gen | Gender:F Generation:2nd Gen | Gender:F Generation:2nd Gen | Gender:F Generation:2nd Gen | Gender:F Generation:2nd Gen | Gender:M Generation:2nd Gen | Gender:F Generation:2nd Gen | Gender:F Generation:3rd Gen | Gender:M Generation:3rd Gen | Gender:F Generation:3rd Gen | Gender:M Generation:3rd Gen | Gender:F Generation:3rd Gen | Gender:F Generation:3rd Gen | Gender:M Generation:3rd Gen | Gender:F Generation:3rd Gen | Gender:F Generation:3rd Gen | Gender:F Generation:3rd Gen | Gender:M Generation:3rd Gen | Gender:M Generation:3rd Gen | Gender:M Generation:3rd Gen | Gender:M Generation:3rd Gen | Gender:F Generation:3rd Gen | Gender:F Generation:3rd Gen | Gender:M Generation:3rd Gen | Gender:M Generation:3rd Gen | Gender:F Generation:3rd Gen | Gender:F Generation:3rd Gen | Gender:F Generation:3rd Gen | Gender:F Generation:3rd Gen | Gender:M Generation:3rd Gen | Gender:F Generation:3rd Gen | Gender:M Generation:3rd Gen | Gender:M Generation:6th Gen | Gender:M Generation:6th Gen | Gender:M Generation:6th Gen | Gender:M Generation:6th Gen | Gender:M Generation:6th Gen | Gender:M Generation:6th Gen | Gender:M Generation:6th Gen | Gender:M Generation:6th Gen | Gender:F Generation:6th Gen | Gender:F Generation:6th Gen | Gender:F Generation:6th Gen | Gender:F Generation:6th Gen | Gender:F Generation:6th Gen | Gender:F Generation:6th Gen | Gender:F Generation:6th Gen | Gender:F Generation:6th Gen | Gender:F Generation:6th Gen | Gender:F Generation:6th Gen | Gender:F Generation:6th Gen | Gender:F Generation:6th Gen | Gender:M Generation:6th Gen | Gender:F 1.01_78.9581m/z 326.1546 143.4221 418.1278 45.0346 292.9529 116.1185 306.9329 205.3187 1073.788 267.2682 348.9279 2584.482 132.099 141.2265 110.2575 119.3939 291.2788 175.4535 134.3974 154.5745 591.7521 329.4338 114.7735 157.1322 61.4841 95.61821 80.4042 54.00956 34.56524 116.1281 134.6361 264.415 232.3896 205.4298 165.6542 151.1393 99.51456 50.24807 82.60359 87.4255 81.26055 458.6878 36.38029 37.94715 44.72611 144.3388 109.306 12.61913 61.85035 35.07179 174.5899 125.5831 61.62064 134.3576 175.8647 65.24805 18.97853 89.03011 49.0205 55.74049 33.98518 62.18506 109.8369 67.40268 112.4876 69.89726 110.1433 35.33052 79.34091 54.83059 24.55155 59.19758 73.27211 77.50655 77.62582 44.87194 153.8242 1.01_197.8079m/z 2033.624 461.6926 344.5868 456.124 181.5893 852.2161 666.2822 559.3917 1172.429 299.3652 928.2493 260.9154 377.4704 940.6432 751.6302 2581.192 866.135 329.962 941.9633 228.3579 672.2215 442.1497 141.2716 790.344 140.4914 784.7645 243.9822 175.3402 117.945 582.9984 319.7171 569.2112 1147.133 567.8628 317.8308 1807.437 795.5715 723.205 371.8991 470.4285 512.5384 17.13241 414.5157 421.2081 409.3278 150.8363 345.4191 130.3831 192.3179 666.8693 681.6327 461.4019 338.9255 338.4905 1234.101 592.9109 815.325 116.6262 164.964 42.26327 132.8952 437.2238 180.693 12.86395 86.52489 220.132 250.5997 292.3022 332.4623 327.2751 245.0241 109.0933 386.5697 59.42867 6.701576 337.5932 408.0903 267.6697 492.0626 70.51018 276.646 1.01_160.8421m/z 1415.792 264.5506 276.5287 273.7146 133.345 637.2186 531.1409 403.7516 858.4164 158.3965 676.6404 159.0506 364.315 666.5958 501.3288 1634.055 625.1671 248.2108 636.3457 160.3187 544.5226 307.3838 153.7661 569.8761 86.2458 627.7261 133.0381 123.0849 113.185 436.3818 252.5477 420.9286 788.7237 396.9504 225.6077 1231.754 552.6942 593.855 259.4637 395.9078 379.622 316.7352 364.3794 341.0952 136.2154 226.3704 114.5772 148.884 488.3459 536.213 324.9804 215.7934 247.5626 639.1126 372.1772 463.1281 134.216 166.7789 16.30978 107.9176 305.0697 129.8333 32.6184 147.1597 174.4242 249.1646 232.9037 257.972 169.0252 97.95044 310.1635 27.25347 260.512 325.8137 161.1218 414.5161 79.88234 193.1559 1.01_162.8387m/z 1485.803 314.7086 235.7399 243.5666 159.8306 577.8827 432.1851 379.9501 824.5845 231.8343 597.5009 191.6937 366.5274 617.8588 513.6773 1536.302 598.1848 257.3698 612.8582 145.7897 525.1255 285.2873 180.7322 538.2466 48.13396 601.5131 189.9366 123.6748 76.41273 449.0852 254.5818 394.6049 745.7315 413.192 238.9351 1091.433 555.7603 538.2471 268.688 342.9432 355.925 33.70389 314.183 350.2622 328.8131 84.08768 208.2779 126.8739 115.496 456.303 503.2806 261.8032 190.6154 254.3051 628.3336 373.928 424.3234 143.634 139.8442 31.75379 103.2829 286.7126 108.2315 56.25756 136.8972 169.2603 203.6168 221.8669 236.2686 203.4756 100.4161 285.5635 72.50034 29.09011 252.9602 278.9413 156.4356 415.7966 56.23339 146.5224 1.01_195.8108m/z 1656.678 241.9312 298.5828 375.92 152.0779 731.7895 499.4752 247.6259 912.4658 103.0189 719.9275 105.9642 264.5733 708.8245 557.5884 2098.594 726.0121 164.437 657.1085 151.2773 459.262 367.2819 565.9758 46.10749 598.9903 191.2457 107.9226 128.2395 504.4477 254.8429 485.6468 869.4136 381.545 176.1676 1522.245 659.3909 497.3048 298.778 443.6268 446.1838 312.4236 272.4267 215.7056 120.1642 212.1534 122.2007 79.51221 570.5981 554.535 341.0021 253.1194 257.579 884.3081 478.6522 517.832 48.8814 63.93371 19.3136 106.3801 351.2349 143.5305 19.49118 177.761 199.3894 220.9925 252.5421 272.2259 233.9253 29.21042 336.2265 228.9759 361.3823 155.2523 412.2742 64.02673 150.8376 1.01_96.9613m/z 501.4985 296.7923 253.4863 19.33895 146.2047 226.7044 364.5031 173.2738 576.1711 267.4577 286.0832 745.7249 182.4779 245.851 329.5415 284.9833 471.5826 245.7011 190.804 269.4061 316.6427 614.4109 493.2353 172.9441 110.5892 139.2826 86.03953 127.8526 178.0306 156.155 92.32057 129.7569 238.8643 519.3414 276.8809 224.3371 88.44482 220.9608 93.14325 115.256 96.14249 63.28581 105.9475 168.434 210.0274 42.67325 86.80993 88.633 93.58778 138.5055 154.818 70.30174 51.48117 103.7938 144.2631 96.8123 132.4361 197.9873 401.2342 99.05761 77.78249 109.2363 63.89841 238.9375 201.0273 61.70325 130.9253 115.5888 141.493 83.188 158.3049 76.74723 91.32798 192.6623 105.7991 74.99461 73.501 112.6229 144.6795 98.10311 234.1443 1.01_199.8047m/z 994.2612 101.079 159.2112 184.5871 43.04952 441.6736 173.2392 90.922 491.2979 59.78021 479.5729 10.78891 17.46156 88.71071 405.1136 285.0799 1231.605 412.5195 97.95964 346.4423 61.21024 188.3503 43.09808 411.842 360.0981 53.35999 47.99036 265.897 158.8611 251.6837 510.5322 189.5114 78.84879 867.2057 351.6428 281.2576 151.4182 215.4247 269.8911 163.0461 146.0312 145.8206 152.8619 55.38321 318.5815 313.7456 236.0052 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767.4495 524.9152 688.4031 649.4761 27.54975 119.2575 1366.945 358.1606 164.4066 2824.678 739.1303 31.12636 231.3819 111.439 249.092 103.3314 80.51881 707.5569 501.0132 1006.656 794.7036 88.67612 3353.412 1397.028 1118.984 113.1059 18.26721 24.81502 176.7344 63.05288 37.06631 79.58072 99.44674 96.4346 174.2833 93.03783 287.9619 247.3685 74.88809 163.5313 1.28_200.9855m/z 933.353 887.7177 6497.11 3299.08 3937.989 987.9027 2452.672 1948.799 17684.31 2807.138 6272.677 71109.39 1723.738 1348.311 319.6964 427.8522 2100.356 1419.247 512.643 935.3368 1247.755 4890.051 6010.149 885.44 145.5543 1009.741 1850.528 560.5294 144.3851 172.7136 131.1189 188.9838 77.15848 251.7265 71.56001 213.9499 104.7538 256.3041 20.04905 332.6758 4896.786 85.48995 237.5292 202.8442 62.83562 24.51673 20.68218 63.87027 90.37132 18.03694 126.6138 64.92659 712.1571 1454.92 213.4581 1023.906 18.65065 9.189194 15.75592 26.28626 9.32581 1.28_828.7668m/z 146.9213 2015.724 708.0228 446.6551 656.7666 1365.987 1775.599 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84.51791 2020.927 29.68548 13752.29 1518.925 11188.45 7839.221 38.18533 4846.295 3737.701 372.984 8188.313 445.5937 6995.81 16628.01 193.8783 1431.203 1756.993 238.1983 136.0264 313.3079 378.4134 249.8548 851.9266 1218.249 294.0703 353.6032 3601.945 16801.78 5815.022 9627.559 10209.03 2275.536 422.9127 8902.289 192.4984 78.62861 29.77781 14.66419 13.12512 22.27028 54.67024 842.1321 2231.24 2229.574 463.9515 2302.468 1938.282 177.627 399.5419 765.1516 837.7027 468.5745 57.41391 84.06847 327.7183 6.16_424.2781m/z 76.20694 92.86586 117.4754 105.83 205.6375 43.16929 0.2353375 53.72943 265.4514 253.8405 149.5324 203.9058 431.4949 105.629 314.0704 84.62184 318.2568 292.2877 321.4162 49.4791 137.7255 92.85651 237.3627 195.6424 216.5685 180.5126 44.71947 62.85997 199.1169 149.5875 6.16_392.0414m/z 229.9871 40.21682 220.1275 82.60147 70.88299 121.9663 218.566 201.9772 377.4448 17.49292 181.8049 261.9312 212.3141 101.4488 66.55536 114.162 178.8447 65.298 189.0111 200.3136 34.87531 291.9757 217.3952 136.3783 103.9472 196.5092 56.19925 195.2777 128.507 209.4762 145.8379 230.1925 221.3162 181.4361 105.4639 131.0444 191.8799 198.6822 192.0967 164.6955 59.76745 60.51756 179.5657 75.07906 146.5817 117.5822 142.262 95.49364 162.9572 126.1146 71.06513 179.8246 212.1921 199.4364 188.9659 242.2557 86.41186 76.32875 140.249 45.81647 113.175 128.4989 36.6331 67.00085 166.6107 95.92075 168.9193 101.2489 69.1428 165.2006 118.0791 110.4102 205.8681 103.5061 160.9321 97.63955 165.3159 147.5954 141.8139 91.46409 6.16_391.4592m/z 4.170539 37.28975 0.5851697 9.768485 4.038879 1.091464 5.025038 66.92226 64.24547 13.92676 297.1819 18.6113 199.5845 127.0943 84.65634 60.88369 3.533724 117.302 0.000308118 75.02409 335.4739 19.22131 1.70271 3.70142 5.26586 53.91136 349.0949 72.01416 177.0473 173.1306 25.42898 29.36882 1.809748 20.72965 24.13095 2.49801 25.85778 18.07552 3.400882 6.17_393.1946m/z 119.7499 34.97144 111.2331 15.53287 31.89595 30.03763 56.24715 39.7365 144.5157 879.2012 700.8219 651.61 948.0118 809.783 1041.632 1185.193 892.6376 845.3967 925.5029 1024.577 933.7553 601.9506 884.4847 673.4922 699.4387 830.6514 504.9757 560.9793 758.8693 570.4672 948.1527 957.379 946.7047 1093.989 968.8723 892.1888 647.8061 1057.508 2745.555 1080.091 1132.744 1384.399 1049.543 755.5687 778.865 602.2442 930.0322 960.1854 1108.747 578.265 643.7789 675.4921 853.097 364.4031 462.1261 477.8061 275.3324 408.7632 1052.467 1289.676 773.0108 961.9197 1011.794 764.0044 176.1566 697.762 811.9504 6.17_389.2324m/z 120.2036 270.0642 1335.091 533.0471 255.819 1649.216 446.3847 2503.042 732.8708 540.7979 540.7233 828.0948 1030.505 2802.317 46.68194 195.2865 666.2289 3169.235 168.9583 475.6963 2610.335 434.3315 69.36389 328.2133 6.18_514.2915m/z 61.77889 24130.77 198.8679 64632.59 649.5846 4981.03 6.18_377.2293m/z 27.7877 179.5337 1698.945 1326.898 11.09661 69.80467 266.6294 19.81662 51.33751 667.9406 582.0569 1917.407 74.13781 168.072 116.9197 2389.112 921.7898 609.7663 281.7361 65.70562 226.224 1442.849 34.71649 352.5757 109.523 1282.04 2102.858 30.38461 1349.447 825.3204 230.583 115.1803 44.34708 156.0635 37.21252 107.0321 343.1414 41.90049 17.72457 250.7244 1817.614 482.5699 194.9711 1034.084 1910.552 201.2807 192.0165 153.1618 108.867 24.91294 37.95388 74.57298 54.6308 14.10911 187.701 66.03905 18.20602 5.12673 144.8967 52.67136 56.88775 110.3065 15.54664 32.06241 6.18_279.1257m/z 425.0991 713.4428 6.19_403.2675m/z 89.67933 891.1835 135.8881 42.21814 67.74612 79.97942 368.5624 189.1956 656.8438 139.5758 610.6448 314.3705 115.1387 46.50328 151.9195 517.4532 279.5133 405.2954 370.8799 619.7124 309.087 515.9559 680.3141 746.0743 987.2018 819.7934 1846.777 828.7525 492.4287 799.4045 2015.378 100.4003 352.4281 539.5892 448.4858 578.7812 617.0206 594.928 896.1798 344.4662 707.3066 828.2801 874.1557 874.1228 331.7387 264.9144 225.3053 356.8171 2251.82 650.3926 453.1577 366.2159 477.4147 1035.543 1099.872 1399.081 1265.432 1316.602 532.986 112.5134 284.9274 112.7936 1114.411 843.6081 707.7202 1065.586 708.4211 1002.55 1188.221 1050.728 796.473 934.4361 1016.436 733.3296 651.4972 635.1342 1005.962 6.20_243.0487m/z 285.1147 661.5308 488.5152 652.6028 968.3284 747.6332 287.0372 377.2386 795.5723 516.4897 675.2043 1049.21 375.1889 225.1332 395.8631 549.4246 409.9831 225.6752 1054.361 1060.438 977.5815 259.7872 866.6965 1588.314 146.3395 207.0036 107.0084 122.5876 99.63771 119.7053 148.1185 76.28402 101.2487 93.53745 145.2879 162.2176 70.32291 90.61181 104.6573 93.3442 107.1056 147.7639 72.65029 66.29886 78.48186 93.23255 142.8177 95.43321 108.6782 71.09857 111.1139 143.4484 109.5832 61.42556 105.1573 62.22266 115.7096 112.3535 54.4009 108.7308 111.1524 95.00817 107.0266 78.06814 78.67503 66.8578 132.6285 145.9424 94.43667 83.82147 88.89876 126.7476 100.4352 62.18249 89.58302 80.35623 59.35546 96.63197 114.1948 103.0737 123.8888 142.479 6.20_342.0999m/z 110.4836 411.3828 83.01013 174.2845 32.15924 227.2601 82.0175 244.5184 261.7553 231.7262 317.3977 95.90688 79.52415 60.32726 74.4792 88.56184 58.79898 693.257 762.0966 427.1115 630.7864 794.4106 33.14303 15.1767 50.62186 49.74271 6.20_225.0005m/z 112.66 144.5647 82.65289 100.1981 93.00983 106.9982 83.11046 121.5123 183.8211 103.1408 115.045 123.2484 76.40427 111.2096 97.63714 98.61819 164.4743 83.09499 205.7329 118.9917 112.5056 124.7671 127.6904 162.943 52.33771 95.51555 61.46724 45.93008 40.4989 85.22152 72.55309 41.67275 57.33078 62.87319 32.9334 45.00776 36.50047 58.37093 25.03778 47.34949 20.7709 62.57203 53.50886 33.27401 59.97308 44.17941 81.93687 46.86101 36.1096 52.93666 44.66218 53.17123 63.66854 56.95989 27.64165 29.55744 25.78697 51.99982 42.20726 24.42438 53.86595 55.55091 57.4317 31.70445 37.49418 21.521 29.35802 48.75686 45.01176 32.94918 29.57417 66.27541 75.89695 19.11214 28.9836 41.59385 48.27922 35.55241 55.96815 54.58246 71.22614 62.14025 6.20_391.1780m/z 42.02826 69.83521 20.92345 18.46265 15.39567 224.5497 209.1856 177.2863 233.5213 152.4458 43.33532 93.78757 132.6902 36.37595 1.89136 2.915736 42.94694 26.05586 133.6208 763.3819 625.1061 21.33051 411.339 10.33278 1067.072 303.9174 911.0984 645.8605 30.01753 627.4518 609.5197 112.0582 972.514 63.42571 782.4217 939.2635 39.53083 261.6009 348.5948 40.84135 42.13046 55.35654 120.7117 185.906 167.6061 172.7759 30.66033 68.38185 1315.087 1178.788 691.1274 793.8726 932.5155 456.7521 147.9359 632.5937 86.76518 52.16535 8.299659 20.28775 3.209394 62.32 102.7814 206.0056 347.8127 465.4322 84.54135 407.3099 357.5892 97.83852 234.1355 263.2531 243.5304 150.4777 2.481547 76.67496 214.7148 6.20_377.0647m/z 227.1908 77.11929 260.9901 78.00935 69.96711 11.54217 181.2084 47.90364 156.4518 54.25264 23.29609 57.01927 34.92236 37.82356 19.82008 63.4438 58.97716 27.91406 25.15276 35.33747 14.96836 72.3681 38.47999 13.49425 54.86245 48.75185 41.71803 51.58279 40.90645 35.85811 35.30108 31.49929 23.45649 24.08071 7.253148 86.83053 45.24495 12.94403 18.71573 43.88778 56.68882 26.43308 83.9587 21.50723 10.32877 16.56097 23.61708 49.60592 5.762999 13.0356 61.72272 31.60931 18.37482 34.87806 8.744944 18.69373 19.28044 21.31036 21.87735 27.85461 53.06432 27.04863 6.20_282.9839m/z 46.46166 41.50005 28.22133 39.15253 62.2003 1187.794 88.79715 190.3582 20.87008 25.41142 6.20_224.1649m/z 73.0174 96.99874 55.80096 58.77192 130.865 39.66167 45.25141 71.36516 209.5947 173.4135 241.6319 224.4797 208.6362 4.945037 18.54943 9.413033 1.680625 13.85105 3.35282 3.434442 2.340125 5.348186 6.21_242.1778m/z 46934.05 92197.25 47902.78 66119.44 65663.65 68475.91 29862.55 52844.83 72775.3 75925.13 63351.59 86974.6 33939.54 25336.02 44826.79 46846.55 67391.4 32002.87 118129.7 117051.1 101466.9 23171.05 107616 100745.1 10427.19 12035.3 8677.75 10481.57 9602.398 13377.51 19887.31 6059.244 8346.352 9372.694 8784.153 10469.86 4802.233 7109.283 9556.264 9029.872 7234.487 10615.31 6003.705 4656.647 6607.53 8818.625 9580.595 7778.154 7101.977 8779.073 11603.83 8647.536 9204.911 5963.26 6448.138 6148.753 8622.404 10275.43 4172.637 6381.949 10500.16 9821.782 9227.976 7722.102 6657.492 5807.53 17139.56 17839.29 7227.653 5270.862 6631.486 9739.01 7481.807 6913.173 7975.879 5812.136 6836.301 6856.564 8680.056 10349.04 8150.753 10103.52 6.21_225.1484m/z 2374.153 3861.562 2295.333 2845.464 3168.424 2937.9 1882.254 2388.833 3178.012 3073.751 3086.198 3773.555 1680.826 1416.519 1791.843 2137.878 3359.801 1574.394 5253.926 4577.751 4479.406 1452.065 4640.084 4485.725 635.5093 846.8909 461.8692 670.3257 609.5677 746.2798 974.8493 336.1178 487.632 507.7437 528.8932 648.9056 289.7036 449.9008 522.8573 548.7883 465.1923 614.1244 394.2422 281.7422 388.0437 575.8977 594.5323 532.3831 468.2201 534.8787 651.4692 514.5109 520.2729 369.2766 394.0477 323.224 479.6273 559.9504 273.0251 421.0194 607.9771 596.933 530.0469 468.7275 452.8091 351.3454 832.8973 975.1687 421.0959 332.9335 373.9176 543.5023 444.3757 461.7863 490.0975 386.2841 440.4836 420.29 474.0102 625.8187 502.5122 669.6467 6.21_181.1585m/z 582.6091 1145.232 532.9067 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250.1191 228.8243 414.9068 277.5407 292.9598 327.5109 325.7926 476.7737 371.4112 210.943 345.2718 92.47105 125.8713 428.1411 239.1897 294.2824 222.6648 206.2107 175.1697 455.3985 278.0258 274.362 233.4273 141.3656 341.5063 290.5648 471.4456 106.8518 197.3596 225.289 242.1352 467.893 301.1007 181.7996 235.8228 716.0198 368.3878 476.8065 174.8693 140.1309 400.3594 174.4465 156.0441 562.3989 188.7329 462.8048 268.8612 397.8627 582.6941 253.7701 312.5561 6.21_242.3407m/z 1415.554 1454.18 1376.8 1118.003 1439.368 1364.096 1138.885 1627.143 1249.185 1909.441 1641.39 1168.339 1011.451 805.0449 1050.716 955.3391 1680.8 864.5203 2054.914 1442.297 1664.699 1024.523 2025.343 2344.223 351.7748 444.9919 214.8118 354.1893 355.796 511.6501 697.2343 204.9612 286.9773 305.1547 351.1433 434.6905 121.1683 227.6935 255.342 285.3404 270.1989 324.5793 143.772 138.7405 156.1801 336.3161 335.4524 256.1956 264.8432 347.4816 404.5081 268.0723 334.7107 197.4037 224.4683 157.7308 294.4292 309.6563 167.3675 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429.3822 567.6586 581.9085 467.5369 770.7942 307.1753 891.0482 476.5421 855.2059 530.2217 200.7143 576.9946 456.2355 341.0065 367.0008 562.6088 410.3227 434.4722 462.7481 168.4709 460.7339 235.7103 195.2296 191.3778 184.3697 548.0642 387.9932 473.1416 416.3413 832.6416 435.3537 351.4177 259.5398 363.8974 384.1749 371.7857 309.6413 380.8861 680.13 733.5126 488.4229 132.8844 435.1682 259.7705 369.9395 532.1149 277.2776 259.1104 76.30216 219.7619 304.1394 251.5784 340.8325 258.0179 194.6975 264.9167 239.7952 261.1985 218.297 502.814 369.3018 385.1348 169.4085 430.8415 223.0923 243.4122 340.7529 425.7981 161.2513 221.0535 9.49_221.1558m/z 1182.716 9.56_311.1672m/z 1754.828 1627.488 1380.921 1315.411 1494.622 1514.84 1919.754 1455.43 1814.705 1901.417 1473.575 1336.458 1409.613 1501.397 1309.325 1140.209 2088.723 1322.547 1829.057 1655.038 1578.44 32.34302 37.50431 76.94209 1147.458 1339.271 1089.009 908.5447 902.7805 879.9135 832.8378 659.29 783.378 1101.696 10.28404 1015.86 1122.102 1491.594 1116.067 832.4751 1323.003 1248.688 758.1491 1319.243 834.0095 1000.19 880.3474 837.8468 895.3771 1257.633 1463.345 884.6956 457.662 1140.328 731.7943 786.3334 1142.131 15.70574 14.59673 21.93981 790.681 1012.471 647.6202 775.564 712.9158 743.5113 686.6638 874.7906 618.6763 611.1175 1218.789 743.0642 840.7663 871.9732 714.2993 810.6965 703.4004 855.9825 1196.181 23.51621 62.18051 9.58_221.1533m/z 227.68 153.4849 557.1462 171.0198 352.032 247.2286 405.0821 571.6303 385.1714 294.5797 406.0709 429.0725 214.638 154.8425 421.6825 236.4855 406.6585 191.5261 645.5927 168.828 431.7465 1333.342 860.1915 325.4774 413.6824 105.3234 240.0572 317.3512 272.5107 231.1101 95.7114 236.1592 242.3054 580.3677 507.6092 159.8412 208.9139 290.1361 259.5426 230.7938 301.0808 486.247 197.118 155.1398 287.1098 383.8341 326.3112 316.9368 298.8949 266.3535 397.6754 312.7534 89.01942 358.3044 53.0333 159.2599 192.0814 510.8729 685.5635 429.0806 245.4603 179.2486 138.6405 295.1726 179.519 110.654 218.0487 131.3878 142.4203 251.6128 367.1297 302.4336 240.2609 70.36786 137.5508 98.5368 168.1643 159.0543 178.1507 540.3138 809.9173 9.95_297.1518m/z 7418.444 6558.403 6013.511 4846.562 6292.451 5843.956 7495.257 5671.171 7254.833 6986.817 5675.236 23391.93 5924.044 5705.89 4598.512 4425.529 7546.153 5138.832 7075.629 6203.599 6531.082 513.0696 437.2832 259.2832 4239.025 4680.847 4020.986 3470.948 3242.711 3255.238 3584.249 2514.358 3123.371 4397.249 188.1474 220.2298 4037.729 4282.117 5373.918 4323.241 3133.997 5177.349 4571.299 3159.417 4802.898 3673.054 4051.163 3453.142 3278.065 3114.237 5255.814 5276.154 3602.079 1931.801 4025.153 2917.887 3258.082 4260.417 189.5839 202.9176 113.9231 2385.791 3980.314 2483.444 3231.279 2972.347 3193.577 2618.451 3464.772 2454.962 2348.62 4415.448 2851.603 3375.375 3884.953 2681.906 3015.383 2714.557 3377.06 4726.418 90.18925 102.9481 10.03_264.9971m/z 472.7633 504.1218 448.58 353.4142 559.5774 487.1349 677.581 429.6271 551.1026 559.8505 478.3612 574.8009 434.4278 368.7137 369.6922 309.1046 536.7673 333.9645 498.7625 439.7648 510.8259 271.0263 224.5641 261.7081 367.2707 360.7559 252.8819 279.6201 260.8424 309.6004 262.6353 196.6316 234.8949 324.2279 141.3141 104.7102 289.4704 369.3941 425.1925 336.5864 239.1749 395.5457 327.4984 249.3823 273.724 259.1978 341.7085 247.9185 255.4565 202.8379 411.1211 359.4645 271.1298 137.1518 297.6325 204.9739 210.4689 323.2407 141.1114 152.7993 125.9055 156.925 308.2804 186.337 222.954 199.4147 246.2317 186.2307 210.4815 205.4677 197.9287 377.7253 238.3944 287.5197 243.9059 200.1521 252.6012 238.5887 193.2242 306.7212 125.8768 166.8412 10.04_265.1469m/z 9045.265 7642.371 7457.015 6601.561 7881.559 8011.066 8740.331 6926.921 9494.91 8394.289 6872.921 40667.51 6584.116 6635.398 5626.251 5454.051 9248.834 5887.324 8479.017 7435.496 7960.133 357.5449 431.6166 445.1009 5437.799 5874.503 4959.518 4304.819 4169.715 4437.751 4332.516 3177.541 3852.356 5359.052 192.9809 203.2816 4711.925 5224.822 6941.335 5173.976 3816.741 6624.724 6081.908 3741.345 5663.999 5208.907 5101.96 4355.118 3897.099 3951.01 6245.335 6318.807 4441.145 2387.578 4971.403 3511.929 4200.875 5607.241 177.5926 216.9404 191.6366 3042.504 4509.467 3024.332 3948.009 3473.752 3907.18 3473.89 4167.594 2996.581 2848.2 5297.678 3504.967 4123.804 4551.922 3326.432 3653.029 3244.17 3963.382 5325.887 164.0944 258.3614 10.05_265.3256m/z 39.38129 16.12558 64.66759 31.703 62.55543 71.61117 91.55545 53.38914 89.41526 49.99722 35.8698 1088.896 20.94327 16.21246 41.44791 36.71115 83.26957 32.21242 50.18091 27.80367 90.49749 30.47132 50.19001 16.66544 21.21375 36.83916 47.99363 35.92827 25.63511 17.53209 52.14574 22.16869 29.47611 32.05849 23.14508 25.20323 52.63404 38.62106 33.03959 16.20241 64.78458 54.06218 48.46817 31.55572 56.71713 65.43029 52.0183 45.91839 15.11981 44.32375 0.02787553 44.74402 22.82888 2.144399 11.62306 23.18553 25.42605 23.83723 29.04291 18.9829 34.17698 16.67167 25.11765 28.97293 48.39724 39.71373 32.22752 29.93401 29.2749 8.909524 28.04419 39.5152 25.98179 10.12_339.2004m/z 74.64114 27.43931 33.61501 70.67522 35.52312 103.5044 111.2295 25.20531 144.5281 26.86842 45.88889 55.0076 49.5997 43.0942 26.7674 87.60081 1103.066 942.6108 1115.071 43.73584 53.95193 42.39186 37.40535 21.49672 34.27629 20.79066 469.0048 417.1974 34.60861 39.21284 28.97683 89.61345 17.76045 62.30746 35.25362 44.67858 78.57277 15.02184 65.63826 12.85969 77.87344 43.47417 49.6842 475.0714 620.0648 356.5059 23.84863 27.20706 16.60018 19.60985 21.63024 13.64118 52.92349 25.28861 33.00948 64.16866 44.89497 32.55959 18.05299 23.3008 28.16755 297.9666 538.6027 10.30_250.1435m/z 228.9202 254.645 347.6627 318.1942 303.0582 227.7708 375.4811 437.7579 418.0174 248.4526 346.9977 312.2425 156.3797 86.70672 330.0255 180.8134 502.777 67.60915 469.7601 148.1876 395.13 567.9438 403.6054 306.4243 364.615 99.60812 205.759 275.5606 201.0773 137.1911 127.2457 178.2352 138.8527 310.4203 266.1537 218.9426 235.1021 253.1502 214.523 194.1815 299.7184 376.893 181.7983 207.1602 200.4237 281.3015 216.5117 247.9148 262.3191 368.0916 198.3435 70.12053 276.1887 25.53903 121.8829 211.721 285.1268 342.2443 177.9622 159.0661 168.7292 151.4274 218.7432 142.481 107.0404 84.16392 83.0824 158.7127 154.2218 198.853 243.7674 163.2024 188.0846 112.4158 24.45549 98.72922 113.0571 242.1414 379.6711 10.33_297.1517m/z 3231.517 3218.59 2510.404 2287.53 2889.767 2826.313 3698.046 2513.483 3235.613 3123.105 2555.821 6372.75 2403.311 2542.862 1990.054 2089.961 3488.436 2396.628 3080.892 2849.297 2826.155 526.6049 889.1293 1600.264 1842.591 2155.976 1727.75 1567.895 1526.345 1504.906 1518.616 1301.943 1336.394 1954.549 134.3696 266.1887 1869.186 2012.603 2511.264 1919.916 1461.367 2446.189 1998.317 1421.266 2116.32 1507.889 1778.045 1587.463 1452.611 1456.979 2296.667 2260.122 1664.796 873.6912 1631.986 1312.024 1452.806 1987.733 329.8849 592.2533 403.5205 1137.698 1859.966 1160.425 1376.688 1354.274 1451.361 1131.874 1504.065 1067.809 1023.448 2114.36 1206.32 1619.738 1917.752 1275.333 1484.152 1224.818 1619.941 2146.013 51.55642 245.3536 10.33_307.1595m/z 2664.688 10.46_311.1683m/z 1511.32 1385.127 1129.355 1017.102 1291.3 1237.535 1590.267 1188.769 1478.92 1422.084 1144.043 1208.802 1085.199 1109.502 963.525 922.4282 1651.228 1026.196 1462.199 1394.237 1332.411 314.3902 251.6466 427.7029 890.7447 699.6542 928.101 773.5712 637.525 669.9633 753.8752 577.1391 645.772 943.9076 256.6774 220.8053 846.1628 938.9955 1243.631 948.6985 673.1989 1183.056 878.6119 633.3608 1047.158 652.678 834.2521 712.7678 601.1773 678.8377 982.841 934.2246 784.6506 387.3474 847.6255 636.7542 601.3855 887.5253 103.8504 298.3816 155.3938 486.2892 841.3943 489.7666 672.569 617.0834 650.5103 496.2999 762.4253 542.8234 436.9519 940.7473 534.9559 777.417 864.4 589.4 612.0546 526.1298 728.9922 966.3859 128.0873 355.871 10.48_325.1828m/z 2279.012 1960.222 1553.031 1552.921 1700.764 1957.483 2323.076 1570.899 2171.808 2263.528 1809.658 1336.478 1533.113 1440.527 1201.964 1303.333 2225.47 1667.199 1795.928 1784.25 1901.274 77.11796 144.7849 158.0522 1269.64 1132.22 1207.284 1120.428 970.5974 990.434 1072.129 849.9861 882.1415 1431.137 26.64546 29.62593 1309.706 1306.926 1640.369 1322.103 944.3712 1653.825 1177.696 810.4722 1585.294 770.3895 1160.071 951.132 921.7023 926.5955 1410.355 1487.587 1028.81 609.7258 1248.491 950.5128 867.8843 1288.255 28.38174 46.39423 24.23748 593.6509 1215.721 790.0767 815.3685 939.0738 949.5522 670.3458 1107.976 770.7584 622.7057 1399.729 775.7422 1017.147 1295.135 784.6415 950.0045 821.8942 977.1317 1474.57 39.4687 43.07542 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID 1.01_78.9581m/z 1.01 78.9581 1.01_197.8079m/z 1.01 197.8079 1.01_160.8421m/z 1.01 160.8421 1.01_162.8387m/z 1.01 162.8387 1.01_195.8108m/z 1.01 195.8108 1.01_96.9613m/z 1.01 96.9613 1.01_199.8047m/z 1.01 199.8047 1.01_164.8363m/z 1.01 164.8363 1.01_247.8505m/z 1.01 247.8505 1.01_162.8943m/z 1.01 162.8943 1.01_97.0285m/z 1.01 97.0285 1.02_200.0016m/z 1.02 200.0016 1.02_151.8960m/z 1.02 151.896 1.02_156.9960m/z 1.02 156.996 1.02_125.8734m/z 1.02 125.8734 1.02_197.8996m/z 1.02 197.8996 1.02_199.0075m/z 1.02 199.0075 1.02_194.9972m/z 1.02 194.9972 1.03_233.9705m/z 1.03 233.9705 1.03_189.9815m/z 1.03 189.9815 1.03_171.9723m/z 1.03 171.9723 1.03_161.0450m/z 1.03 161.045 1.04_172.9908m/z 1.04 172.9908 1.04_216.9788m/z 1.04 216.9788 1.04_173.1307m/z 1.04 173.1307 1.04_273.8269m/z 1.04 273.8269 1.04_181.8379m/z 1.04 181.8379 1.04_152.9848m/z 1.04 152.9848 1.04_120.9589m/z 1.04 120.9589 1.04_179.8408m/z 1.04 179.8408 1.05_204.9705m/z 1.05 204.9705 1.05_203.9550m/z 1.05 203.955 1.05_76.9688m/z 1.05 76.9688 1.06_377.8649m/z 1.06 377.8649 1.07_248.9591m/z 1.07 248.9591 1.07_410.9338m/z 1.07 410.9338 1.08_507.8776m/z 1.08 507.8776 1.08_478.9223m/z 1.08 478.9223 1.08_439.8875m/z 1.08 439.8875 1.08_429.8589m/z 1.08 429.8589 1.08_351.8425m/z 1.08 351.8425 1.08_154.9726m/z 1.08 154.9726 1.09_68.9949m/z 1.09 68.9949 1.09_112.9847m/z 1.09 112.9847 1.09_411.8928m/z 1.09 411.8928 1.09_692.7913m/z 1.09 692.7913 1.09_828.7672m/z 1.09 828.7672 1.09_508.1241m/z 1.09 508.1241 1.09_394.8897m/z 1.09 394.8897 1.09_431.8557m/z 1.09 431.8557 1.09_353.8396m/z 1.09 353.8396 1.09_505.8793m/z 1.09 505.8793 1.09_396.8902m/z 1.09 396.8902 1.10_546.9332m/z 1.1 546.9332 1.11_69.0851m/z 1.11 69.0851 1.15_212.9102m/z 1.15 212.9102 1.15_118.9240m/z 1.15 118.924 1.15_112.9303m/z 1.15 112.9303 1.15_340.9667m/z 1.15 340.9667 1.19_281.9049m/z 1.19 281.9049 1.23_151.0247m/z 1.23 151.0247 1.23_108.0194m/z 1.23 108.0194 1.24_377.8648m/z 1.24 377.8648 1.26_507.8772m/z 1.26 507.8772 1.26_478.9220m/z 1.26 478.922 1.26_439.8875m/z 1.26 439.8875 1.26_382.9387m/z 1.26 382.9387 1.26_508.1267m/z 1.26 508.1267 1.26_297.9000m/z 1.26 297.9 1.26_505.8805m/z 1.26 505.8805 1.27_431.8565m/z 1.27 431.8565 1.27_351.8424m/z 1.27 351.8424 1.28_200.9855m/z 1.28 200.9855 1.28_828.7668m/z 1.28 828.7668 1.28_692.7917m/z 1.28 692.7917 1.28_353.8395m/z 1.28 353.8395 1.31_128.0345m/z 1.31 128.0345 1.33_87.0073m/z 1.33 87.0073 1.34_198.9697m/z 1.34 198.9697 1.34_216.9801m/z 1.34 216.9801 1.36_234.9732m/z 1.36 234.9732 1.36_257.1124m/z 1.36 257.1124 1.37_79.9566m/z 1.37 79.9566 1.37_171.0110m/z 1.37 171.011 1.37_128.0365m/z 1.37 128.0365 1.39_200.0547m/z 1.39 200.0547 1.39_243.0611m/z 1.39 243.0611 1.39_110.0230m/z 1.39 110.023 1.44_180.0653m/z 1.44 180.0653 1.44_163.0386m/z 1.44 163.0386 1.44_180.2099m/z 1.44 180.2099 1.44_383.1206m/z 1.44 383.1206 1.44_119.0492m/z 1.44 119.0492 1.44_72.0080m/z 1.44 72.008 1.44_280.9970m/z 1.44 280.997 1.54_117.0183m/z 1.54 117.0183 1.69_130.0862m/z 1.69 130.0862 1.69_299.0053m/z 1.69 299.0053 1.69_185.0133m/z 1.69 185.0133 1.69_112.9302m/z 1.69 112.9302 1.69_231.0181m/z 1.69 231.0181 1.70_250.9681m/z 1.7 250.9681 1.73_216.9800m/z 1.73 216.98 1.83_316.1080m/z 1.83 316.108 1.84_130.0863m/z 1.84 130.0863 1.84_185.0137m/z 1.84 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