#METABOLOMICS WORKBENCH jburgess_20160303_102854 STUDY_ID:ST000357 ANALYSIS_ID:AN000585 PROJECT_ID:PR000285 VERSION 1 CREATED_ON March 11, 2016, 10:45 am #PROJECT PR:PROJECT_TITLE Metabolic Profiling of Anxiety Prone HSV-Latently Infected Obese Mice PR:PROJECT_TYPE Broad Spectrum LCMS PR:PROJECT_SUMMARY The biological factors that lead children from low socioeconomic backgrounds to PR:PROJECT_SUMMARY be at greater risk for the development of anxiety and learning problems are not PR:PROJECT_SUMMARY well understood. While it is clear that there are genetic components to the risk PR:PROJECT_SUMMARY of developing mental health disorders, a role for environmental factors in PR:PROJECT_SUMMARY inducing these problems has been suggested. Many of these factors that affect PR:PROJECT_SUMMARY the brain likely involve exposures that occur early in life. Two such factors PR:PROJECT_SUMMARY are the higher rates of herpes simplex virus (HSV)-1 seropositivity and PR:PROJECT_SUMMARY prevalence of obesity among these children. HSV-1 infection has been associated PR:PROJECT_SUMMARY with impaired cognition during childhood and mental health problems in PR:PROJECT_SUMMARY adulthood. Additionally, obese adults are shown to have higher HSV-1 titers. PR:PROJECT_SUMMARY Similarly, other studies have correlated a diet high in saturated fat and PR:PROJECT_SUMMARY obesity with increased risk of mood disorders and anxiety. A mouse model of PR:PROJECT_SUMMARY obese HSV-1 latent infection was developed. Broad spectrum metabolomics analysis PR:PROJECT_SUMMARY was performed to better understand the metabolomic profile of hippocampus and to PR:PROJECT_SUMMARY compare this metabolomics profile with that of the hypothalamus, microglia, and PR:PROJECT_SUMMARY peripheral blood mononuclear cells. Brain tissue samples for metabolomics PR:PROJECT_SUMMARY experiments were generated in the following manner: 3-week old mice were placed PR:PROJECT_SUMMARY on a 10% low fat (LF) diet and acclimated for one week prior to intranasal HSV-1 PR:PROJECT_SUMMARY infection or mock infection with PBS. Fourteen days post-infection mice were PR:PROJECT_SUMMARY randomized to either a 45% high fat diet (HF) or remained on the LF diet. Eight PR:PROJECT_SUMMARY weeks post-diet transition, mice were euthanized and brain tissue samples were PR:PROJECT_SUMMARY collected and processed for metabolomics. PR:INSTITUTE University of North Carolina , Chapel Hill PR:DEPARTMENT Gillings School of Public Health PR:LABORATORY Department of Nutrition PR:LAST_NAME Sheridan PR:FIRST_NAME Patricia PR:ADDRESS 2002 Hooker Research Center, CB#7461, Chapel Hill NC, 27599 PR:EMAIL patricia_sheridan@med.unc.edu PR:PHONE 919-843-6434 PR:FUNDING_SOURCE NIH, Common Fund, Pilot and Feasibility #STUDY ST:STUDY_TITLE Broad Spectrum MS analysis of mouse hypothalmus from Anxiety Prone HSV-Latently ST:STUDY_TITLE Infected Obese Mice ST:STUDY_TYPE Broad Spectrum LCMS ST:STUDY_SUMMARY Brain tissue samples for metabolomics experiments were generated in the ST:STUDY_SUMMARY following manner: 3-week old mice were placed on a 10% low fat (LF) diet and ST:STUDY_SUMMARY acclimated for one week prior to intranasal HSV-1 infection or mock infection ST:STUDY_SUMMARY with PBS. Fourteen days post-infection mice were randomized to either a 45% high ST:STUDY_SUMMARY fat diet (HF) or remained on the LF diet. Eight weeks post-diet transition, mice ST:STUDY_SUMMARY were euthanized and brain tissue samples were collected and processed for ST:STUDY_SUMMARY metabolomics. ST:INSTITUTE RTI ST:DEPARTMENT Discovery Sciences ST:LABORATORY System and Translational Sciences ST:LAST_NAME Sumner ST:FIRST_NAME Susan ST:ADDRESS 3040 Cornwallis Rd, RTP,NC ST:EMAIL ssumner@rti.org ST:PHONE 919-541-7479 ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 31 ST:NUM_MALES 31 #SUBJECT SU:SUBJECT_TYPE mouse SU:SUBJECT_SPECIES Mus musculus SU:GENOTYPE_STRAIN C57Bl/6 SU:AGE_OR_AGE_RANGE 5.5 mo SU:WEIGHT_OR_WEIGHT_RANGE 29.1 g-49.2 g SU:GENDER male SU:ANIMAL_ANIMAL_SUPPLIER JAX SU:ANIMAL_HOUSING 4/cage SU:ANIMAL_FEED Purina chow #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS 386 Hypo386 HSV-1:no | Diet at Week 2:HF Weight (g) =34.8 SUBJECT_SAMPLE_FACTORS 415 Hypo415 HSV-1:yes | Diet at Week 2:LF Weight (g) =34.8 SUBJECT_SAMPLE_FACTORS 411 Hypo411 HSV-1:yes | Diet at Week 2:HF Weight (g) =40.2 SUBJECT_SAMPLE_FACTORS 402 Hypo402 HSV-1:no | Diet at Week 2:HF Weight (g) =38.8 SUBJECT_SAMPLE_FACTORS 390 Hypo390 HSV-1:no | Diet at Week 2:LF Weight (g) =34.5 SUBJECT_SAMPLE_FACTORS 391 Hypo391 HSV-1:no | Diet at Week 2:LF Weight (g) =31.2 SUBJECT_SAMPLE_FACTORS 398 Hypo398 HSV-1:yes | Diet at Week 2:LF Weight (g) =35.2 SUBJECT_SAMPLE_FACTORS 385 Hypo385 HSV-1:no | Diet at Week 2:HF Weight (g) =41.6 SUBJECT_SAMPLE_FACTORS 405 Hypo405 HSV-1:no | Diet at Week 2:LF Weight (g) =30.8 SUBJECT_SAMPLE_FACTORS 395 Hypo395 HSV-1:yes | Diet at Week 2:HF Weight (g) =40.9 SUBJECT_SAMPLE_FACTORS 410 Hypo410 HSV-1:yes | Diet at Week 2:HF Weight (g) =37.8 SUBJECT_SAMPLE_FACTORS 387 Hypo387 HSV-1:no | Diet at Week 2:HF Weight (g) =31.9 SUBJECT_SAMPLE_FACTORS 413 Hypo413 HSV-1:yes | Diet at Week 2:LF Weight (g) =36 SUBJECT_SAMPLE_FACTORS 396 Hypo396 HSV-1:yes | Diet at Week 2:HF Weight (g) =48.4 SUBJECT_SAMPLE_FACTORS 414 Hypo414 HSV-1:yes | Diet at Week 2:LF Weight (g) =36.6 SUBJECT_SAMPLE_FACTORS 409 Hypo409 HSV-1:yes | Diet at Week 2:HF Weight (g) =37.1 SUBJECT_SAMPLE_FACTORS 388 Hypo388 HSV-1:no | Diet at Week 2:HF Weight (g) =44.1 SUBJECT_SAMPLE_FACTORS 397 Hypo397 HSV-1:yes | Diet at Week 2:LF Weight (g) =33.1 SUBJECT_SAMPLE_FACTORS 399 Hypo399 HSV-1:yes | Diet at Week 2:LF Weight (g) =33 SUBJECT_SAMPLE_FACTORS 389 Hypo389 HSV-1:no | Diet at Week 2:LF Weight (g) =34 SUBJECT_SAMPLE_FACTORS 393 Hypo393 HSV-1:yes | Diet at Week 2:HF Weight (g) =44.1 SUBJECT_SAMPLE_FACTORS 412 Hypo412 HSV-1:yes | Diet at Week 2:HF Weight (g) =34.7 SUBJECT_SAMPLE_FACTORS 392 Hypo392 HSV-1:no | Diet at Week 2:LF Weight (g) =34 SUBJECT_SAMPLE_FACTORS 408 Hypo408 HSV-1:no | Diet at Week 2:LF Weight (g) =29.1 SUBJECT_SAMPLE_FACTORS 407 Hypo407 HSV-1:no | Diet at Week 2:LF Weight (g) =34.7 SUBJECT_SAMPLE_FACTORS 394 Hypo394 HSV-1:yes | Diet at Week 2:HF Weight (g) =48.2 SUBJECT_SAMPLE_FACTORS 400 Hypo400 HSV-1:yes | Diet at Week 2:LF Weight (g) =33.2 SUBJECT_SAMPLE_FACTORS 406 Hypo406 HSV-1:no | Diet at Week 2:LF Weight (g) =31.4 SUBJECT_SAMPLE_FACTORS 403 Hypo403 HSV-1:no | Diet at Week 2:HF Weight (g) =48.6 SUBJECT_SAMPLE_FACTORS 401 Hypo401 HSV-1:no | Diet at Week 2:HF Weight (g) =49.2 SUBJECT_SAMPLE_FACTORS 416 Hypo416 HSV-1:yes | Diet at Week 2:LF Weight (g) =35.2 SUBJECT_SAMPLE_FACTORS - Total_Pool_01 HSV-1:- | Diet at Week 2:- Weight (g) =- SUBJECT_SAMPLE_FACTORS - Total_Pool_02 HSV-1:- | Diet at Week 2:- Weight (g) =- SUBJECT_SAMPLE_FACTORS - Total_Pool_03 HSV-1:- | Diet at Week 2:- Weight (g) =- SUBJECT_SAMPLE_FACTORS - Total_Pool_04 HSV-1:- | Diet at Week 2:- Weight (g) =- SUBJECT_SAMPLE_FACTORS - Total_Pool_05 HSV-1:- | Diet at Week 2:- Weight (g) =- #COLLECTION CO:COLLECTION_SUMMARY Brain tissue samples were homogenized in 50:50 Acetonitrile:Water (10 µL to CO:COLLECTION_SUMMARY every 1 mg of tissue) with washed ceramic beads on a MagNA Lyser, using two 30 CO:COLLECTION_SUMMARY sec pulses at 2,000 rpm with a 1 min chilling step in between pulses. Samples CO:COLLECTION_SUMMARY were vortexed on a multi-tube vortexer for 2 min at 5,000 rpm and centrifuged at CO:COLLECTION_SUMMARY room temperature for 4 min at 16,000 rcf. A 50 µL aliquot of each experimental CO:COLLECTION_SUMMARY brain tissue homogenized supernatant was transferred to a labeled 2.0 mL Lo-Bind CO:COLLECTION_SUMMARY eppendorf tube. Analytical pooled samples were created by combining 15 µL CO:COLLECTION_SUMMARY aliquot from each experimental sample in a 2.0 mL Lo-Bind eppendorf tube. The QC CO:COLLECTION_SUMMARY pooled sample was vortexed for 30 sec and 50 µL aliquots were transferred to 5 CO:COLLECTION_SUMMARY labeled 2.0 mL Lo-Bind eppendorf tubes. Next, 350 µL of acetonitrile was added CO:COLLECTION_SUMMARY to study sample and QC pooled sample tubes. The samples were vortexed on a CO:COLLECTION_SUMMARY multi-tube vortexer for 2 min at 5,000 rpm, and centrifuged at room temperature CO:COLLECTION_SUMMARY for 4 min at 16,000 rcf. The supernatants were transferred to new labeled tubes CO:COLLECTION_SUMMARY and dried on a lyophilizer overnight. Dried samples were reconstituted in 50 µL CO:COLLECTION_SUMMARY of 95:5 Water:Methanol, mixed on an analog vortex mixer for 1 min with speed set CO:COLLECTION_SUMMARY at 10. Then, the samples were centrifuged at room temperature for 4 min at CO:COLLECTION_SUMMARY 16,000 rcf, and the supernatants were transferred to autosampler vials for data CO:COLLECTION_SUMMARY acquisition. UPLC-MS Methods: UPLC-MS spectra were collected for all samples. CO:COLLECTION_SUMMARY UPLC was performed on a Waters Acquity UPLC with an Acquity HSS T3 column (2.1x CO:COLLECTION_SUMMARY 100mm x 1.8 µm) at 50 °C using the reversed-phase separation. Water with 0.1% CO:COLLECTION_SUMMARY formic acid (mobile phase A) and methanol with 0.1% formic acid (mobile phase B) CO:COLLECTION_SUMMARY were used as mobile phases and the metabolites were chromatographically CO:COLLECTION_SUMMARY separated using a gradient separation: (see the 3. CO:COLLECTION_SUMMARY Sheridan-Mice-Hypothalamus_RP-Metadata and Analytical Metadata.xlsx file for the CO:COLLECTION_SUMMARY flow gradient). Mass spectroscopy analysis was performed using a Synapt G2 Si CO:COLLECTION_SUMMARY ESI-Q-TOF using a 10 µL injection volume. UPLC-MS data were collected over CO:COLLECTION_SUMMARY 70-1000 m/z in both positive and negative modes. CO:SAMPLE_TYPE brain homogenate #TREATMENT TR:TREATMENT_SUMMARY 3-week old mice were placed on a 10% low fat (LF) diet and acclimated for one TR:TREATMENT_SUMMARY week prior to intranasal HSV-1 infection or mock infection with PBS. Fourteen TR:TREATMENT_SUMMARY days post-infection mice were randomized to either a 45% high fat diet (HF) or TR:TREATMENT_SUMMARY remained on the LF diet. Eight weeks post-diet transition, mice were euthanized TR:TREATMENT_SUMMARY and brain tissue samples were collected and processed for metabolomics. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Brain tissue samples were homogenized in 50:50 Acetonitrile:Water (10 µL to SP:SAMPLEPREP_SUMMARY every 1 mg of tissue) with washed ceramic beads on a MagNA Lyser, using two 30 SP:SAMPLEPREP_SUMMARY sec pulses at 2,000 rpm with a 1 min chilling step in between pulses. Samples SP:SAMPLEPREP_SUMMARY were vortexed on a multi-tube vortexer for 2 min at 5,000 rpm and centrifuged at SP:SAMPLEPREP_SUMMARY room temperature for 4 min at 16,000 rcf. A 50 µL aliquot of each experimental SP:SAMPLEPREP_SUMMARY brain tissue homogenized supernatant was transferred to a labeled 2.0 mL Lo-Bind SP:SAMPLEPREP_SUMMARY eppendorf tube. Analytical pooled samples were created by combining 15 µL SP:SAMPLEPREP_SUMMARY aliquot from each experimental sample in a 2.0 mL Lo-Bind eppendorf tube. The QC SP:SAMPLEPREP_SUMMARY pooled sample was vortexed for 30 sec and 50 µL aliquots were transferred to 5 SP:SAMPLEPREP_SUMMARY labeled 2.0 mL Lo-Bind eppendorf tubes. Next, 350 µL of acetonitrile was added SP:SAMPLEPREP_SUMMARY to study sample and QC pooled sample tubes. The samples were vortexed on a SP:SAMPLEPREP_SUMMARY multi-tube vortexer for 2 min at 5,000 rpm, and centrifuged at room temperature SP:SAMPLEPREP_SUMMARY for 4 min at 16,000 rcf. The supernatants were transferred to new labeled tubes SP:SAMPLEPREP_SUMMARY and dried on a lyophilizer overnight. Dried samples were reconstituted in 50 µL SP:SAMPLEPREP_SUMMARY of 95:5 Water:Methanol, mixed on an analog vortex mixer for 1 min with speed set SP:SAMPLEPREP_SUMMARY at 10. Then, the samples were centrifuged at room temperature for 4 min at SP:SAMPLEPREP_SUMMARY 16,000 rcf, and the supernatants were transferred to autosampler vials for data SP:SAMPLEPREP_SUMMARY acquisition. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY UPLC was performed on a Waters Acquity UPLC with an Acquity HSS T3 column (2.1x CH:CHROMATOGRAPHY_SUMMARY 100mm x 1.8 µm) at 50 °C using the reversed-phase separation. Water with 0.1% CH:CHROMATOGRAPHY_SUMMARY formic acid (mobile phase A) and methanol with 0.1% formic acid (mobile phase B) CH:CHROMATOGRAPHY_SUMMARY were used as mobile phases and the metabolites were chromatographically CH:CHROMATOGRAPHY_SUMMARY separated using a gradient separation: CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Synapt G2 Si ESI-Q-TOF CH:COLUMN_NAME Acquity HSS T3 CH:METHODS_FILENAME RTI-RCMRC-RP #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Waters Synapt G2 Si QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS intensity MS_METABOLITE_DATA_START Samples Total_Pool_01 Total_Pool_02 Total_Pool_03 Total_Pool_04 Total_Pool_05 Hypo385 Hypo386 Hypo387 Hypo388 Hypo401 Hypo402 Hypo403 Hypo393 Hypo394 Hypo395 Hypo396 Hypo409 Hypo410 Hypo411 Hypo412 Hypo389 Hypo390 Hypo391 Hypo392 Hypo405 Hypo406 Hypo407 Hypo408 Hypo397 Hypo398 Hypo399 Hypo400 Hypo413 Hypo414 Hypo415 Hypo416 Factors HSV-1:- | Diet at Week 2:- HSV-1:- | Diet at Week 2:- HSV-1:- | Diet at Week 2:- HSV-1:- | Diet at Week 2:- HSV-1:- | Diet at Week 2:- HSV-1:no | Diet at Week 2:HF HSV-1:no | Diet at Week 2:HF HSV-1:no | Diet at Week 2:HF HSV-1:no | Diet at Week 2:HF HSV-1:no | Diet at Week 2:HF HSV-1:no | Diet at Week 2:HF HSV-1:no | Diet at Week 2:HF HSV-1:yes | Diet at Week 2:HF HSV-1:yes | Diet at Week 2:HF HSV-1:yes | Diet at Week 2:HF HSV-1:yes | Diet at Week 2:HF HSV-1:yes | Diet at Week 2:HF HSV-1:yes | Diet at Week 2:HF HSV-1:yes | Diet at Week 2:HF HSV-1:yes | Diet at Week 2:HF HSV-1:no | Diet at Week 2:LF HSV-1:no | Diet at Week 2:LF HSV-1:no | Diet at Week 2:LF HSV-1:no | Diet at Week 2:LF HSV-1:no | Diet at Week 2:LF HSV-1:no | Diet at Week 2:LF HSV-1:no | Diet at Week 2:LF HSV-1:no | Diet at Week 2:LF HSV-1:yes | Diet at Week 2:LF HSV-1:yes | Diet at Week 2:LF HSV-1:yes | Diet at Week 2:LF HSV-1:yes | Diet at Week 2:LF HSV-1:yes | Diet at Week 2:LF HSV-1:yes | Diet at Week 2:LF HSV-1:yes 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7340.967623 8318.360058 7860.355923 7066.815145 7391.327113 8780.3102 7917.568306 7353.42622 6932.10394 7948.011611 8114.857022 6902.574046 6584.802756 9405.809583 7222.715731 7688.67979 8011.361719 7810.101386 7982.585025 9665.930636 6357.303888 8008.907318 15.76_445.2727m/z 51.63137247 64.76813924 55.24509929 72.48648403 71.29076267 67.73987313 44.92536574 53.70739319 56.67051238 70.90040091 48.2300581 75.21945731 70.4593994 79.43181747 59.67421819 46.73635453 65.90194593 52.18741506 78.85595866 76.48539333 77.76784541 58.36562631 52.03037746 68.538799 71.9759186 61.82524607 50.16198286 81.01585966 77.61227473 51.64601213 64.66194124 60.02501783 59.45268308 57.00068532 55.78592754 93.89515647 2.54_366.0131m/z 28.18424016 27.03124046 28.54926545 23.05321336 23.84493946 15.59797128 22.53352425 24.56605551 27.27758652 29.17772435 33.79746679 31.20728962 18.48872322 31.77092528 17.47407525 24.20060392 29.10691133 19.903106 29.85613636 18.03345032 26.09086248 22.24781012 25.49937938 24.55915943 25.1405617 29.66154253 34.9077688 15.50801478 23.13719719 26.32565893 29.18598158 34.09291309 22.75933028 20.43113036 22.18109434 21.68686143 14.75_748.3008m/z 24.60878719 17.76657766 22.62700482 21.80806653 20.72732894 21.72263098 16.60808514 16.74290632 18.48751779 17.56645257 20.10785264 26.62446411 24.4224925 24.13043747 10.144258 23.04829558 22.82603297 20.01901049 29.35680679 23.78503156 24.34640599 21.84435345 35.93468807 22.76992588 17.33734409 14.35309721 20.39005537 30.2450604 19.1305988 22.97545814 10.06540792 23.63510625 17.10674287 31.24208383 18.51135334 26.49463493 14.93_303.2306m/z 38.43629429 37.82605251 29.66182488 29.59068609 32.18638992 42.32561419 25.12912686 33.52551472 22.03766878 33.81337875 34.50110313 31.857128 34.11205466 27.92050784 28.65319944 31.91313394 33.72658537 30.30517619 34.80980073 35.661471 33.00319812 29.28830643 30.40609824 37.28233915 27.73936794 31.37851193 31.46568176 39.67805292 29.23813268 37.24193495 39.09199272 29.0386055 30.51157124 35.27663971 32.69910544 37.56846102 15.94_506.3212m/z 21.00491217 21.8182373 17.9190103 21.18886412 24.77576506 18.56058082 15.78227859 15.06432586 17.37129134 24.10465652 18.60089573 19.05828583 32.40709607 21.60207337 20.12532718 9.020627169 25.03138759 18.01227982 31.17875894 33.03752547 27.07045729 17.36729988 16.4664757 24.95659362 19.88874441 17.5600861 8.754444668 59.240796 26.25574444 24.84285908 25.98708599 19.80465178 19.50134361 25.12060464 12.73900368 15.04165721 1.00_145.0119m/z 126.8960412 112.1125264 137.9162983 126.7500699 102.0466614 101.9300648 137.3903163 112.6477817 183.5266663 110.1818873 138.2617392 88.15713541 70.93922621 111.6374666 177.4960757 109.3549858 80.81038891 209.8010426 163.8819859 93.96313552 73.85929769 133.092325 137.3659096 159.0692069 190.7632215 100.218739 85.18620398 96.72606588 188.0928343 152.7423186 128.7998782 69.91910193 83.11986794 46.550788 210.1006328 50.89674243 14.99_347.2467m/z 53.37389992 68.70037451 74.22764175 74.10077318 65.41815506 50.13793266 54.22597582 60.59803454 76.29054507 113.0007432 56.51696904 45.74134896 55.03753975 85.06965235 49.03927579 55.21352616 46.45155683 68.13511732 74.94211163 47.34023182 55.22139517 50.24762814 56.53878028 47.72382832 70.20584336 61.30058193 41.21914216 73.40725312 73.06437419 205.1379052 35.0655804 45.35478563 49.38623038 49.04629784 60.5684099 71.37347829 15.62_530.2835m/z 85.72891631 86.01637232 62.07658322 79.45808367 82.82204631 69.45876813 62.7637386 64.51489869 61.82700574 94.52249986 74.54367446 80.61983131 109.6632464 74.59516959 63.23732191 55.18485479 79.24475637 67.99930659 137.1288093 88.70562454 99.36522689 71.71593437 60.61377177 99.93889616 70.47182083 64.68284732 55.00455165 181.3330676 87.95219416 93.00065811 90.07146673 74.75960348 84.51536425 92.24063637 47.83163609 86.99387759 1.56_151.0239m/z 9332.714689 9340.377716 10254.37032 8992.892993 8436.17134 9711.827916 11471.8365 10834.67644 12168.8559 7399.618455 11214.78384 5841.555551 7661.080749 7033.776567 12283.62203 10164.40741 8844.279449 11534.22221 10499.7093 6070.001555 6681.672754 11118.7373 11227.25143 7213.98987 10911.80541 6467.215449 8109.796334 7860.314634 10803.22931 14172.98286 7539.975706 6698.899579 9639.917584 7805.48027 10526.25896 5036.386902 1.81_289.0658m/z 135.1498354 123.1350062 146.2416457 129.7996299 127.5822923 109.39706 153.5396559 141.3520102 158.8191448 124.3817961 181.1959062 120.1497885 118.6820994 121.6412158 164.464181 121.3735313 133.8954957 153.2758663 149.5254545 91.3122917 102.5769535 164.7340497 152.5778166 93.86628827 148.9400713 110.6281363 137.4149777 121.5652454 144.990831 190.7878551 113.6184507 120.5276872 126.3683678 121.1976992 177.5106599 83.91212983 0.68_428.1766m/z 96.47633898 98.37696549 93.21158905 93.08960697 78.58425573 88.85077524 93.58378797 94.66439914 84.10911202 92.5889551 98.55659286 87.12890129 102.4231022 89.23405805 89.130971 91.90910919 91.4343464 109.8827683 89.96905797 97.41315976 95.09958045 104.6678856 81.40128308 106.9869887 64.1510147 84.69487161 136.6982744 86.25541904 65.66882289 96.15015514 109.3925268 102.0475976 108.8233723 87.36580876 96.22177965 58.61413161 1.79_243.0605m/z 12556.47589 12569.14857 14102.994 12146.4073 12080.27513 11970.01792 13055.06255 13675.08427 15669.62347 11469.44186 14701.92737 11741.46727 10984.31623 10950.61465 15437.42914 13219.38224 12718.59352 15160.44804 12958.06167 9153.09171 10045.28446 15421.77837 13539.21251 9468.5184 14614.26295 12319.68983 13428.0239 10837.53919 13853.77886 17026.55016 10996.89493 12354.38757 12497.94902 11722.95583 14689.84678 9810.553069 15.15_506.3227m/z 2938.612498 2606.600764 2595.196285 2724.531844 2232.472906 2667.918173 2204.359995 3054.165422 1984.946788 2191.734357 2827.449739 2493.27109 2680.508043 2065.289193 1937.205254 2141.907221 2755.914252 2746.974278 3667.890948 2809.293306 2480.458053 2637.333753 2796.096107 2858.402162 1980.685826 1707.441152 2071.871819 3558.064901 2401.729952 2493.900736 2414.35155 2476.341119 3352.298206 2915.417423 1867.596035 3092.524501 0.68_895.3231m/z 100.9510575 102.3522871 111.4344155 116.9831079 98.31319337 77.47437565 99.95893569 96.26775647 138.3705828 100.7078647 125.47509 96.53202016 99.72574805 118.4550845 103.4163917 98.84007777 107.9431653 115.1622206 104.9043649 118.5861206 87.06824471 111.8770413 85.74185782 98.18491128 89.44312275 111.4929164 162.477276 114.4258341 97.32996166 136.8289947 110.2801473 124.3610282 126.0284322 87.55463659 117.8967075 76.51590922 0.63_245.0410m/z 404.4353281 401.9635468 311.3043539 357.2038816 361.9452735 392.2626078 390.2850349 371.2287197 325.1187581 333.997197 359.3698394 360.813118 342.2259523 300.037964 336.7055255 398.8804191 376.2426234 310.2961888 324.7209417 446.2126928 387.1600651 435.2873459 324.6261399 416.9371511 247.5220785 332.3974093 441.5432479 367.845505 246.3751609 339.0383668 403.757989 427.6211652 388.7328258 454.6050173 408.6848548 268.5311477 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name m/z Retention time (min) 15.90_279.2300m/z 279.2299942 15.89913333 4.10_333.0394m/z 333.0394348 4.098933333 3.85_302.0546m/z 302.0546372 3.853216667 3.85_146.0800m/z 146.0799662 3.853216667 3.85_527.1833m/z 527.1832666 3.853216667 3.85_303.0743m/z 303.074292 3.853216667 4.10_203.0808m/z 203.080789 4.098933333 3.85_286.0894m/z 286.0893977 3.853216667 4.10_271.0685m/z 271.0684801 4.098933333 3.85_218.1017m/z 218.1016729 3.853216667 14.71_564.3280m/z 564.3279763 14.70571667 14.89_564.3275m/z 564.3275418 14.89001667 14.56_478.2909m/z 478.2909049 14.56238333 14.89_504.3066m/z 504.3065567 14.89001667 0.74_369.0376m/z 369.0375851 0.7366 4.10_497.1409m/z 497.1408688 4.098933333 14.60_450.2597m/z 450.2596646 14.60333333 3.01_299.0306m/z 299.0305919 3.007916667 1.64_180.0645m/z 180.0644903 1.643316667 15.15_526.2909m/z 526.2909264 15.14885 3.16_147.0428m/z 147.0427637 3.164366667 3.16_413.1020m/z 413.1020403 3.164366667 15.86_721.4457m/z 721.445713 15.85816667 3.16_164.0695m/z 164.0695404 3.164366667 15.86_249.1825m/z 249.1824733 15.85816667 3.01_231.0424m/z 231.0424072 3.007916667 8.42_670.3401m/z 670.3400537 8.416716667 3.85_272.0200m/z 272.0200245 3.853216667 1.64_248.0521m/z 248.052067 1.643316667 3.16_547.1410m/z 547.1409613 3.164366667 15.84_229.1932m/z 229.193157 15.8377 15.84_191.1774m/z 191.1773958 15.8377 1.97_130.0850m/z 130.0850365 1.97095 11.99_221.1519m/z 221.1518969 11.99126667 4.58_399.2351m/z 399.2351228 4.583016667 1.66_310.0238m/z 310.0238103 1.6638 15.46_337.1759m/z 337.175888 15.456 15.84_327.3819m/z 327.3819299 15.8377 15.86_695.4427m/z 695.4426508 15.85816667 9.39_905.4949m/z 905.4948668 9.392316667 15.86_283.2406m/z 283.2405886 15.85816667 14.95_676.2979m/z 676.2978921 14.95145 9.13_770.9010m/z 770.9009576 9.126116667 1.64_405.1033m/z 405.103254 1.643316667 1.95_283.1619m/z 283.1619443 1.950483333 9.13_770.3994m/z 770.3993915 9.126116667 11.75_421.2183m/z 421.218333 11.74555 0.74_191.0173m/z 191.0173242 0.7366 3.10_386.2038m/z 386.2037951 3.102933333 8.46_187.0952m/z 187.0952125 8.457666667 15.33_634.3317m/z 634.3317373 15.33313333 15.33_566.3442m/z 566.3442224 15.33313333 9.13_580.2432m/z 580.243202 9.126116667 15.86_327.2302m/z 327.2301896 15.85816667 1.97_198.0725m/z 198.0725102 1.97095 15.13_608.3161m/z 608.3161278 15.12836667 15.33_696.3016m/z 696.3015793 15.33313333 15.33_506.3228m/z 506.3227735 15.33313333 1.95_445.1871m/z 445.1870535 1.950483333 3.16_232.0573m/z 232.0572883 3.164366667 11.75_353.2313m/z 353.2313283 11.74555 11.06_242.1737m/z 242.1736797 11.0567 8.64_473.2597m/z 473.2597463 8.64195 11.10_598.7612m/z 598.761173 11.09765 14.89_578.3151m/z 578.3151158 14.89001667 14.83_271.2248m/z 271.2247716 14.82858333 15.13_540.3287m/z 540.3286539 15.12836667 14.79_524.2764m/z 524.276371 14.78763333 14.89_612.3291m/z 612.3291361 14.89001667 14.62_271.2243m/z 271.2243163 14.62381667 14.77_500.2762m/z 500.276235 14.76715 9.58_643.3118m/z 643.311755 9.5766 0.74_151.9998m/z 151.9997673 0.7366 14.79_592.2641m/z 592.2641155 14.78763333 1.08_186.0432m/z 186.0431808 1.077333333 1.97_260.0433m/z 260.0433255 1.97095 15.35_614.2658m/z 614.2658298 15.35361667 14.50_257.2229m/z 257.2228604 14.50095 14.89_680.3161m/z 680.3160939 14.89001667 14.93_327.2263m/z 327.2263294 14.93096667 14.89_724.3031m/z 724.3030702 14.89001667 11.81_699.8120m/z 699.81203 11.80698333 2.62_833.2593m/z 833.2592513 2.61885 14.79_327.2280m/z 327.2280469 14.78763333 1.45_430.0829m/z 430.0829099 1.445916667 14.99_415.2467m/z 415.2466736 14.9924 15.31_556.3223m/z 556.322303 15.31266667 6.98_622.3574m/z 622.3573965 6.97755 14.79_654.2319m/z 654.2318914 14.78763333 2.62_565.1769m/z 565.1768913 2.61885 14.26_243.1935m/z 243.1934727 14.2626 0.74_282.0269m/z 282.0269 0.7366 14.93_524.2763m/z 524.2763045 14.93096667 14.77_568.2639m/z 568.263913 14.76715 15.31_616.3597m/z 616.3596849 15.31266667 15.88_303.4656m/z 303.4655965 15.87865 11.44_309.1687m/z 309.168735 11.43838333 1.08_187.0397m/z 187.0397015 1.077333333 14.00_285.2046m/z 285.2046436 13.99638333 15.58_462.2961n 443.2782818 15.57886667 15.29_481.2346m/z 481.2346189 15.29218333 2.54_134.0451m/z 134.045137 2.53695 15.88_702.4793n 701.4706533 15.87865 15.37_406.2706n 387.2527267 15.3741 2.54_312.0938m/z 312.0937626 2.53695 15.58_457.2482m/z 457.2481805 15.57886667 13.85_241.1774m/z 241.1774291 13.85305 15.39_299.2532m/z 299.2532261 15.39456667 1.02_130.0486m/z 130.04864 1.0159 14.73_724.3028m/z 724.3028035 14.7262 14.99_428.2325n 427.2193015 14.9924 14.60_269.2091m/z 269.2091039 14.60333333 1.02_114.0172m/z 114.0172437 1.0159 15.88_671.4427m/z 671.4426959 15.87865 2.54_266.0879m/z 266.0879175 2.53695 1.58_108.0181m/z 108.0181113 1.581883333 0.68_561.2455m/z 561.2454695 0.675166667 1.02_88.0385m/z 88.03846756 1.0159 1.79_200.0543m/z 200.0543101 1.786666667 14.89_656.3163m/z 656.3162833 14.89001667 15.62_462.2961m/z 462.2961001 15.61981667 14.99_453.2241m/z 453.2241087 14.9924 15.17_566.3443m/z 566.3443323 15.16931667 14.93_500.2763m/z 500.2762828 14.93096667 15.76_445.2727m/z 445.2727254 15.76316667 2.54_366.0131m/z 366.0130607 2.53695 14.75_748.3008m/z 748.3008298 14.74668333 14.93_303.2306m/z 303.2305968 14.93096667 15.94_506.3212m/z 506.3212388 15.94008333 1.00_145.0119m/z 145.0118517 0.995433333 14.99_347.2467m/z 347.2467334 14.9924 15.62_530.2835m/z 530.2834633 15.61981667 1.56_151.0239m/z 151.0239224 1.561416667 1.81_289.0658m/z 289.0657753 1.807133333 0.68_428.1766m/z 428.176633 0.675166667 1.79_243.0605m/z 243.0605466 1.786666667 15.15_506.3227m/z 506.3227076 15.14885 0.68_895.3231m/z 895.3230864 0.675166667 0.63_245.0410m/z 245.0410112 0.634216667 METABOLITES_END #END