#METABOLOMICS WORKBENCH kmercier_20160617_133216 DATATRACK_ID:651 VERSION 1 CREATED_ON November 16, 2016, 9:07 am #PROJECT PR:PROJECT_TITLE Metabolomic analysis of oxytocin effects on social deficits in mice PR:PROJECT_SUMMARY The goal of this study was to determine the effects of the neuropeptide oxytocin PR:PROJECT_SUMMARY (OT) on metabolomic profiles, using a mouse model of autism-like behavior, the PR:PROJECT_SUMMARY BALB/cByJ inbred strain. We have previously reported that subchronic treatment PR:PROJECT_SUMMARY with OT can lead to persistent reversal of social deficits in BALB/cByJ and PR:PROJECT_SUMMARY other models of autism spectrum disorder (ASD). In this study, mice were given a PR:PROJECT_SUMMARY subchronic regimen with either vehicle or OT, and then evaluated for social PR:PROJECT_SUMMARY approach. At the end of the study, brain and blood were collected for PR:PROJECT_SUMMARY metabolomic analysis. In addition, fecal samples were taken at different time PR:PROJECT_SUMMARY points during the treatment and testing regimen. The results from this project PR:PROJECT_SUMMARY could elucidate mechanisms underlying the prosocial effects of oxytocin, and PR:PROJECT_SUMMARY identify new targets for the development of highly specific oxytocin-related PR:PROJECT_SUMMARY drugs. PR:INSTITUTE University of North Carolina PR:LAST_NAME Moy PR:FIRST_NAME Sheryl PR:ADDRESS CB# 7146, Chapel Hill, NC 277599 PR:EMAIL ssmoy@med.unc.edu PR:PHONE 919-966-3082 #STUDY ST:STUDY_TITLE Metabolomic analysis of oxytocin effects on social deficits in mice ST:STUDY_SUMMARY The goal of this study is to determine the prosocial hormone oxytocin (OT) ST:STUDY_SUMMARY effects on metabolomic profiles in brain. ST:INSTITUTE RTI International ST:LAST_NAME Sumner ST:FIRST_NAME Susan ST:ADDRESS 3040 E. Cornwallis Road ST:EMAIL ssumner@rti.org ST:PHONE 919-541-7479 #SUBJECT SU:SUBJECT_TYPE Mice SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS A1 B_1 Treatment:Oxytocin | Brain region:OlF Pool=Y SUBJECT_SAMPLE_FACTORS C2 B_10 Treatment:Oxytocin | Brain region:OlF Pool=N SUBJECT_SAMPLE_FACTORS D6 B_100 Treatment:Veh | Brain region:Hind Pool=Y SUBJECT_SAMPLE_FACTORS C3 B_11 Treatment:Veh | Brain region:OlF Pool=N SUBJECT_SAMPLE_FACTORS C4 B_12 Treatment:Oxytocin | Brain region:OlF Pool=Y SUBJECT_SAMPLE_FACTORS C5 B_13 Treatment:Veh | Brain region:OlF Pool=Y SUBJECT_SAMPLE_FACTORS C6 B_14 Treatment:Oxytocin | Brain region:OlF Pool=Y SUBJECT_SAMPLE_FACTORS D1 B_15 Treatment:Oxytocin | Brain region:OlF Pool=Y SUBJECT_SAMPLE_FACTORS D2 B_16 Treatment:Veh | Brain region:OlF Pool=N SUBJECT_SAMPLE_FACTORS D4 B_18 Treatment:Veh | Brain region:OlF Pool=Y SUBJECT_SAMPLE_FACTORS D5 B_19 Treatment:Oxytocin | Brain region:OlF Pool=Y SUBJECT_SAMPLE_FACTORS A4 B_2 Treatment:Oxytocin | Brain region:OlF Pool=N SUBJECT_SAMPLE_FACTORS D6 B_20 Treatment:Veh | Brain region:OlF Pool=Y SUBJECT_SAMPLE_FACTORS A1 B_21 Treatment:Oxytocin | Brain region:Fore Pool=N SUBJECT_SAMPLE_FACTORS A4 B_22 Treatment:Oxytocin | Brain region:Fore Pool=N SUBJECT_SAMPLE_FACTORS A5 B_23 Treatment:Oxytocin | Brain region:Fore Pool=N SUBJECT_SAMPLE_FACTORS B1 B_24 Treatment:Veh | Brain region:Fore Pool=Y SUBJECT_SAMPLE_FACTORS B2 B_25 Treatment:Oxytocin | Brain region:Fore Pool=N SUBJECT_SAMPLE_FACTORS B3 B_26 Treatment:Oxytocin | Brain region:Fore Pool=Y SUBJECT_SAMPLE_FACTORS B4 B_27 Treatment:Veh | Brain region:Fore Pool=Y SUBJECT_SAMPLE_FACTORS B5 B_28 Treatment:Oxytocin | Brain region:Fore Pool=N SUBJECT_SAMPLE_FACTORS B6 B_29 Treatment:Veh | Brain region:Fore Pool=N SUBJECT_SAMPLE_FACTORS A5 B_3 Treatment:Oxytocin | Brain region:OlF Pool=N SUBJECT_SAMPLE_FACTORS C2 B_30 Treatment:Oxytocin | Brain region:Fore Pool=Y SUBJECT_SAMPLE_FACTORS C3 B_31 Treatment:Veh | Brain region:Fore Pool=Y SUBJECT_SAMPLE_FACTORS C4 B_32 Treatment:Oxytocin | Brain region:Fore Pool=N SUBJECT_SAMPLE_FACTORS C5 B_33 Treatment:Veh | Brain region:Fore Pool=N SUBJECT_SAMPLE_FACTORS C6 B_34 Treatment:Oxytocin | Brain region:Fore Pool=Y SUBJECT_SAMPLE_FACTORS D1 B_35 Treatment:Oxytocin | Brain region:Fore Pool=Y SUBJECT_SAMPLE_FACTORS D2 B_36 Treatment:Veh | Brain region:Fore Pool=Y SUBJECT_SAMPLE_FACTORS D3 B_37 Treatment:Oxytocin | Brain region:Fore Pool=N SUBJECT_SAMPLE_FACTORS D4 B_38 Treatment:Veh | Brain region:Fore Pool=Y SUBJECT_SAMPLE_FACTORS D5 B_39 Treatment:Oxytocin | Brain region:Fore Pool=Y SUBJECT_SAMPLE_FACTORS B1 B_4 Treatment:Veh | Brain region:OlF Pool=N SUBJECT_SAMPLE_FACTORS D6 B_40 Treatment:Veh | Brain region:Fore Pool=N SUBJECT_SAMPLE_FACTORS A1 B_41 Treatment:Oxytocin | Brain region:Mid Pool=N SUBJECT_SAMPLE_FACTORS A4 B_42 Treatment:Oxytocin | Brain region:Mid Pool=N SUBJECT_SAMPLE_FACTORS A5 B_43 Treatment:Oxytocin | Brain region:Mid Pool=Y SUBJECT_SAMPLE_FACTORS B1 B_44 Treatment:Veh | Brain region:Mid Pool=Y SUBJECT_SAMPLE_FACTORS B2 B_45 Treatment:Oxytocin | Brain region:Mid Pool=Y SUBJECT_SAMPLE_FACTORS B3 B_46 Treatment:Oxytocin | Brain region:Mid Pool=N SUBJECT_SAMPLE_FACTORS B4 B_47 Treatment:Veh | Brain region:Mid Pool=Y SUBJECT_SAMPLE_FACTORS B5 B_48 Treatment:Oxytocin | Brain region:Mid Pool=Y SUBJECT_SAMPLE_FACTORS B6 B_49 Treatment:Veh | Brain region:Mid Pool=Y SUBJECT_SAMPLE_FACTORS B2 B_5 Treatment:Oxytocin | Brain region:OlF Pool=Y SUBJECT_SAMPLE_FACTORS C2 B_50 Treatment:Oxytocin | Brain region:Mid Pool=N SUBJECT_SAMPLE_FACTORS C3 B_51 Treatment:Veh | Brain region:Mid Pool=Y SUBJECT_SAMPLE_FACTORS C4 B_52 Treatment:Oxytocin | Brain region:Mid Pool=Y SUBJECT_SAMPLE_FACTORS C5 B_53 Treatment:Veh | Brain region:Mid Pool=Y SUBJECT_SAMPLE_FACTORS C6 B_54 Treatment:Oxytocin | Brain region:Mid Pool=N SUBJECT_SAMPLE_FACTORS D1 B_55 Treatment:Oxytocin | Brain region:Mid Pool=N SUBJECT_SAMPLE_FACTORS D2 B_56 Treatment:Veh | Brain region:Mid Pool=Y SUBJECT_SAMPLE_FACTORS D3 B_57 Treatment:Oxytocin | Brain region:Mid Pool=Y SUBJECT_SAMPLE_FACTORS D4 B_58 Treatment:Veh | Brain region:Mid Pool=Y SUBJECT_SAMPLE_FACTORS D5 B_59 Treatment:Oxytocin | Brain region:Mid Pool=N SUBJECT_SAMPLE_FACTORS B3 B_6 Treatment:Oxytocin | Brain region:OlF Pool=Y SUBJECT_SAMPLE_FACTORS D6 B_60 Treatment:Veh | Brain region:Mid Pool=N SUBJECT_SAMPLE_FACTORS A1 B_61 Treatment:Oxytocin | Brain region:Cerb Pool=Y SUBJECT_SAMPLE_FACTORS A4 B_62 Treatment:Oxytocin | Brain region:Cerb Pool=Y SUBJECT_SAMPLE_FACTORS A5 B_63 Treatment:Oxytocin | Brain region:Cerb Pool=Y SUBJECT_SAMPLE_FACTORS B1 B_64 Treatment:Veh | Brain region:Cerb Pool=Y SUBJECT_SAMPLE_FACTORS B2 B_65 Treatment:Oxytocin | Brain region:Cerb Pool=Y SUBJECT_SAMPLE_FACTORS B3 B_66 Treatment:Oxytocin | Brain region:Cerb Pool=Y SUBJECT_SAMPLE_FACTORS B4 B_67 Treatment:Veh | Brain region:Cerb Pool=Y SUBJECT_SAMPLE_FACTORS B5 B_68 Treatment:Oxytocin | Brain region:Cerb Pool=N SUBJECT_SAMPLE_FACTORS B6 B_69 Treatment:Veh | Brain region:Cerb Pool=Y SUBJECT_SAMPLE_FACTORS B4 B_7 Treatment:Veh | Brain region:OlF Pool=Y SUBJECT_SAMPLE_FACTORS C2 B_70 Treatment:Oxytocin | Brain region:Cerb Pool=N SUBJECT_SAMPLE_FACTORS C3 B_71 Treatment:Veh | Brain region:Cerb Pool=Y SUBJECT_SAMPLE_FACTORS C4 B_72 Treatment:Oxytocin | Brain region:Cerb Pool=Y SUBJECT_SAMPLE_FACTORS C5 B_73 Treatment:Veh | Brain region:Cerb Pool=Y SUBJECT_SAMPLE_FACTORS C6 B_74 Treatment:Oxytocin | Brain region:Cerb Pool=N SUBJECT_SAMPLE_FACTORS D1 B_75 Treatment:Oxytocin | Brain region:Cerb Pool=N SUBJECT_SAMPLE_FACTORS D2 B_76 Treatment:Veh | Brain region:Cerb Pool=Y SUBJECT_SAMPLE_FACTORS D3 B_77 Treatment:Oxytocin | Brain region:Cerb Pool=Y SUBJECT_SAMPLE_FACTORS D4 B_78 Treatment:Veh | Brain region:Cerb Pool=Y SUBJECT_SAMPLE_FACTORS D5 B_79 Treatment:Oxytocin | Brain region:Cerb Pool=Y SUBJECT_SAMPLE_FACTORS B5 B_8 Treatment:Oxytocin | Brain region:OlF Pool=Y SUBJECT_SAMPLE_FACTORS D6 B_80 Treatment:Veh | Brain region:Cerb Pool=N SUBJECT_SAMPLE_FACTORS A1 B_81 Treatment:Oxytocin | Brain region:Hind Pool=Y SUBJECT_SAMPLE_FACTORS A4 B_82 Treatment:Oxytocin | Brain region:Hind Pool=N SUBJECT_SAMPLE_FACTORS A5 B_83 Treatment:Oxytocin | Brain region:Hind Pool=Y SUBJECT_SAMPLE_FACTORS B1 B_84 Treatment:Veh | Brain region:Hind Pool=N SUBJECT_SAMPLE_FACTORS B2 B_85 Treatment:Oxytocin | Brain region:Hind Pool=Y SUBJECT_SAMPLE_FACTORS B3 B_86 Treatment:Oxytocin | Brain region:Hind Pool=N SUBJECT_SAMPLE_FACTORS B4 B_87 Treatment:Veh | Brain region:Hind Pool=Y SUBJECT_SAMPLE_FACTORS B5 B_88 Treatment:Oxytocin | Brain region:Hind Pool=Y SUBJECT_SAMPLE_FACTORS B6 B_89 Treatment:Veh | Brain region:Hind Pool=Y SUBJECT_SAMPLE_FACTORS B6 B_9 Treatment:Veh | Brain region:OlF Pool=Y SUBJECT_SAMPLE_FACTORS C2 B_90 Treatment:Oxytocin | Brain region:Hind Pool=N SUBJECT_SAMPLE_FACTORS C3 B_91 Treatment:Veh | Brain region:Hind Pool=N SUBJECT_SAMPLE_FACTORS C4 B_92 Treatment:Oxytocin | Brain region:Hind Pool=Y SUBJECT_SAMPLE_FACTORS C5 B_93 Treatment:Veh | Brain region:Hind Pool=Y SUBJECT_SAMPLE_FACTORS C6 B_94 Treatment:Oxytocin | Brain region:Hind Pool=Y SUBJECT_SAMPLE_FACTORS D1 B_95 Treatment:Oxytocin | Brain region:Hind Pool=Y SUBJECT_SAMPLE_FACTORS D2 B_96 Treatment:Veh | Brain region:Hind Pool=N SUBJECT_SAMPLE_FACTORS D3 B_97 Treatment:Oxytocin | Brain region:Hind Pool=Y SUBJECT_SAMPLE_FACTORS D4 B_98 Treatment:Veh | Brain region:Hind Pool=Y SUBJECT_SAMPLE_FACTORS D5 B_99 Treatment:Oxytocin | Brain region:Hind Pool=Y SUBJECT_SAMPLE_FACTORS Pool PB_1 Treatment:Pool | Brain region:Pool Pool=Pool SUBJECT_SAMPLE_FACTORS Pool PB_2 Treatment:Pool | Brain region:Pool Pool=Pool SUBJECT_SAMPLE_FACTORS Pool PB_3 Treatment:Pool | Brain region:Pool Pool=Pool SUBJECT_SAMPLE_FACTORS Pool PB_4 Treatment:Pool | Brain region:Pool Pool=Pool #COLLECTION CO:COLLECTION_SUMMARY 24 hr after the social test, mice were deeply anesthetized with 5% isoflurane, CO:COLLECTION_SUMMARY followed by rapid decapitation. Brains were removed, rinsed with ice-cold water, CO:COLLECTION_SUMMARY and then rapidly dissected into the following 5 regions: forebrain, midbrain, CO:COLLECTION_SUMMARY cerebellum, hindbrain, and olfactory bulbs. The dissected parts were CO:COLLECTION_SUMMARY flash-frozen on dry ice and stored at -80o C. Samples were coded by treatment: CO:COLLECTION_SUMMARY vehicle-treated mice (n=8) and OT-treated mice (n=12). #TREATMENT TR:TREATMENT_SUMMARY BALB/cByJ male mice (4-5 weeks in age; Jackson Laboratory, Bar Harbor, ME) were TR:TREATMENT_SUMMARY given four treatments of either vehicle or OT (1.0 mg/kg; IP) across 8 days, TR:TREATMENT_SUMMARY with at least 48 hours between each injection. Mice were evaluated in a TR:TREATMENT_SUMMARY 3-chamber choice test for social preference 24 hr after the final injection. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY The NMR samples were used for the neurotransmitter analysis after NMR data SP:SAMPLEPREP_SUMMARY acquisition. These samples were lyophilized overnight followed by reconstitution SP:SAMPLEPREP_SUMMARY in 50 µL 95:5 methanol:water. Following a final centrifugation, extracts were SP:SAMPLEPREP_SUMMARY transferred to vials for analysis by injection (20 µL) onto the Thermo SP:SAMPLEPREP_SUMMARY Scientific (TS) 3000 series U-HPLC system. Compound separation was achieved on a SP:SAMPLEPREP_SUMMARY Thermo Scientific Hypersil Gold, 200 x 2.1 mm column, and 1.9 µm particle size SP:SAMPLEPREP_SUMMARY with an isocratic flow rate of 0.400 mL/min with a column temperature of 30°C. SP:SAMPLEPREP_SUMMARY Simultaneous detection of neurotransmitters was achieved by the TS 5600A 16 SP:SAMPLEPREP_SUMMARY channel coulometric array ECD with coulometric cells set at incremental SP:SAMPLEPREP_SUMMARY potentials ranging from -150 mV to 900 mV. A Standard Mix containing 14 target SP:SAMPLEPREP_SUMMARY compounds at known concentrations was analyzed just prior to each batch to SP:SAMPLEPREP_SUMMARY confirm the retention time and elution channel of each compound. Additionally, SP:SAMPLEPREP_SUMMARY the mix was used as an external standard to semi-quantitate any targets found in SP:SAMPLEPREP_SUMMARY the extracts. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE - CH:INSTRUMENT_NAME - CH:COLUMN_NAME - #ANALYSIS AN:ANALYSIS_TYPE NMR #NMR NM:INSTRUMENT_NAME Thermo Scientific 5600A 16 channel coulometric array ECD NM:INSTRUMENT_TYPE Other NM:NMR_EXPERIMENT_TYPE Other NM:SPECTROMETER_FREQUENCY Other #NMR_METABOLITE_DATA NMR_METABOLITE_DATA:UNITS ng NMR_METABOLITE_DATA_START metabolite_name B_1 B_10 B_100 B_11 B_12 B_13 B_14 B_15 B_16 B_18 B_19 B_2 B_20 B_21 B_22 B_23 B_24 B_25 B_26 B_27 B_28 B_29 B_3 B_30 B_31 B_32 B_33 B_34 B_35 B_36 B_37 B_38 B_39 B_4 B_40 B_41 B_42 B_43 B_44 B_45 B_46 B_47 B_48 B_49 B_5 B_50 B_51 B_52 B_53 B_54 B_55 B_56 B_57 B_58 B_59 B_6 B_60 B_61 B_62 B_63 B_64 B_65 B_66 B_67 B_68 B_69 B_7 B_70 B_71 B_72 B_73 B_74 B_75 B_76 B_77 B_78 B_79 B_8 B_80 B_81 B_82 B_83 B_84 B_85 B_86 B_87 B_88 B_89 B_9 B_90 B_91 B_92 B_93 B_94 B_95 B_96 B_97 B_98 B_99 PB_1 PB_2 PB_3 PB_4 4-hydroxyphenylacetic acid 201.877 333.407 143.769 54.064 17.126 166.369 27.462 132.632 290.526 78.077 94.058 119.701 68.923 158.846 203.509 280.000 61.754 22.154 234.380 0.530 185.263 195.184 346.547 27.12 76.462 212.583 107.650 14.215 290.370 658.36 770.10 137.280 535.652 12.923 49.054 432.073 478.420 3.554 120.077 36.504 115.872 51.487 373.42 76.211 341.422 78.077 529.87 15.454 268.070 214.737 218.947 95.579 448.000 60.308 1207.111 61.437 83.005 31.516 24.889 55.032 42.299 8.407 19.573 10.631 58.175 13.965 11.346 25.027 105.538 243.385 44.148 80.281 71.298 236.923 183.860 71.077 47.020 52.60 33.438 369.185 702.302 364.912 110.369 87.439 276.543 79.922 108.194 69.754 17.823 442.469 151.579 192.281 77.193 18.511 445.825 179.308 33.331 402.631 36.077 85.381 40.140 81.553 37.886 5-Hydroxyindoleacetic acid 0.469 0.304 2.294 0.414 0.715 0.307 0.510 435.775 0.434 0.209 0.709 10.827 0.547 1.362 2.508 1.086 3.882 1.300 1.846 0.013 3.497 1.118 3.165 2.55 2.411 1.281 0.884 1.095 12.038 0.936 13.063 1.947 0.344 0.584 0.984 0.749 6.572 1.194 1.838 4.913 3.071 1.060 13.330 9.558 0.495 1.264 8.478 2.137 10.254 2.783 13.641 7.855 20.882 2.893 11.055 0.333 0.361 0.119 0.248 0.983 1.001 0.841 0.339 1.859 0.325 0.057 1.101 0.524 0.291 0.580 0.231 1.716 2.124 0.782 0.648 0.684 155.867 0.393 0.179 10.359 1.570 3.387 1.242 7.324 7.882 2.912 1.346 4.980 0.220 2.457 2.069 4.651 2.380 0.238 1.430 3.493 1.785 4.685 3.525 1.382 4.046 0.607 2.191 Serotonin 0.035 0.026 0.367 0.115 0.047 0.001 0.068 0.130 3.253 0.034 0.035 0.155 0.074 1.173 4.380 1.560 4.473 348.000 3.690 0.002 4.129 1.168 1.302 1.19 1.657 2.396 1.550 1.227 3.554 3.629 16.470 8.280 1.264 0.031 1.021 0.027 1.218 0.025 0.122 0.205 0.267 0.152 4.161 1.151 0.056 0.492 17.100 0.782 3.009 2.525 2.174 0.760 2.631 1.057 22.338 0.049 0.004 0.012 0.046 0.334 0.004 0.198 0.077 0.002 0.093 0.184 0.078 0.102 0.061 0.085 0.052 0.234 0.000 0.117 0.185 0.061 37.100 0.123 0.063 8.778 0.132 0.654 0.233 4.161 1.569 0.258 0.070 0.519 0.018 1.348 0.804 0.669 0.735 0.026 0.000 0.527 0.341 2.850 0.884 1.911 8.853 0.000 9.009 5-Hydroxytryptophan 0.002 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 0.001 0.000 0.015 0.000 0.000 0.000 0.000 0.000 0.473 0.000 0.000 0.000 0.000 0.000 0.39 0.000 0.001 0.000 0.000 0.161 0.000 0.000 0.000 0.000 0.532 0.000 0.000 0.078 0.000 0.000 10.603 0.030 1.239 0.000 0.000 0.003 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 2.293 0.000 0.049 0.000 0.000 0.004 0.000 0.000 2.872 0.312 0.000 0.000 0.000 0.000 0.007 1.385 0.000 0.439 0.000 0.000 0.000 0.810 0.000 1.817 0.181 0.000 16.920 0.000 0.000 1.159 0.000 0.000 0.000 0.000 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.573 0.000 0.000 0.000 Anthranilic acid 0.000 0.000 64.275 0.000 0.000 0.000 0.000 0.000 8.659 0.000 0.161 0.391 0.000 0.000 0.000 0.000 5.072 0.000 0.000 0.000 0.000 0.000 1.112 0.00 0.000 0.000 0.000 0.000 10.310 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.294 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.308 0.000 0.000 0.084 0.000 0.000 0.000 0.000 0.000 0.099 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 36.084 13.200 4.934 0.000 0.000 1.628 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.215 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 Dopamine 0.005 0.000 0.008 0.022 0.000 0.019 0.079 0.000 0.000 0.019 5.122 3.833 2.856 61.926 22.578 94.927 40.892 19.205 12.465 1.105 118.746 0.000 15.777 78.51 15.970 42.905 6.355 29.096 17.018 0.000 59.907 65.860 6.080 0.978 11.822 3.831 3.753 0.010 0.000 0.011 0.029 3.942 0.150 0.000 0.009 0.009 4.874 0.000 0.000 0.000 0.000 0.000 0.128 0.000 5.847 0.000 0.000 0.000 0.000 0.003 0.000 0.000 0.000 41.674 1.242 7.244 0.026 0.062 0.000 3.200 0.000 0.000 0.000 0.000 0.000 3.467 0.000 0.000 0.000 2.394 0.027 0.000 0.000 0.003 0.019 0.026 0.000 0.000 0.092 0.049 0.000 0.000 0.000 0.860 0.000 0.000 11.348 5.619 0.014 48.744 25.171 2.735 51.782 Epinenphrine 0.000 0.000 1.864 0.003 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 24.685 0.000 0.000 0.000 0.000 0.000 0.000 4.360 0.000 0.000 0.000 0.00 0.000 0.000 0.000 0.000 40.374 0.000 0.000 0.000 0.000 26.779 0.000 0.007 0.974 0.000 0.000 232.710 4.192 0.000 1.834 0.033 2.724 0.008 3.358 8.738 24.688 0.000 0.000 9.860 6.547 0.000 0.756 0.000 0.000 0.000 3.084 19.065 1.405 0.000 0.000 0.000 4.990 70.234 0.082 5.607 0.000 1.989 0.000 12.917 3.271 0.000 0.000 0.000 12.665 0.000 0.000 5.678 0.000 0.000 0.000 0.054 0.000 6.122 4.286 0.000 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.007 2.195 1.363 1.905 172.539 0.000 0.000 0.000 Homogentisic acid 1.688 0.000 0.000 0.000 0.000 0.194 0.000 0.000 0.211 0.000 0.000 0.524 0.000 0.000 0.000 0.059 0.000 4.432 0.000 8.938 0.000 0.000 7.755 0.00 0.000 0.000 0.000 0.000 0.000 0.000 0.000 14.216 0.000 0.000 0.000 0.000 0.000 0.000 0.052 0.000 0.000 0.000 0.000 0.000 0.000 3.093 0.000 0.000 0.000 0.000 0.083 0.000 0.000 0.000 0.000 0.201 0.072 0.001 0.000 0.000 0.000 0.000 0.000 7.108 0.000 0.000 0.116 0.000 0.138 1.180 0.000 0.004 0.000 0.000 0.035 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.096 0.000 0.000 0.000 0.000 0.000 0.919 0.000 0.129 0.000 0.006 0.000 0.021 0.000 0.037 0.000 0.000 0.000 0.000 0.000 Homovanillic acid 2.494 0.391 0.594 43.529 0.253 0.382 0.337 0.718 3.504 0.271 281.284 0.630 0.000 0.467 1.956 0.566 1.685 0.531 1.620 1.722 0.927 0.472 2.366 1.91 0.855 0.731 0.655 0.210 2.160 0.661 1.778 1.548 330.256 0.752 0.681 0.105 1.045 0.109 1.271 0.551 0.647 0.616 3.852 1.397 0.102 0.495 1.347 0.276 2.095 2.783 2.428 1.245 3.929 0.706 141.412 0.487 0.000 0.046 0.126 0.268 23.196 0.219 28.514 58.752 0.412 0.011 0.138 0.204 0.174 0.148 24.429 2.025 0.666 0.455 0.927 0.279 54.972 0.499 0.197 3.271 68.597 0.577 0.202 0.263 102.588 0.196 0.177 0.278 0.782 0.936 0.487 0.514 0.440 0.090 0.516 0.196 0.159 89.399 0.470 1.086 1.285 0.522 84.235 L-Dopamine 1.542 0.012 0.059 0.000 0.000 0.000 10.008 50.745 11.324 12.270 0.000 3.131 0.724 0.048 0.000 0.000 0.000 0.000 2.520 0.000 0.000 0.000 0.000 2.09 0.000 0.000 0.000 0.000 1.123 0.000 0.000 0.000 0.000 12.911 0.050 13.622 0.000 0.020 22.300 1.446 0.000 0.000 0.545 32.050 0.021 0.032 1.833 0.061 0.652 0.000 0.393 0.670 0.000 19.313 0.000 0.000 0.000 17.790 0.000 10.424 0.000 0.000 0.063 0.408 0.000 0.000 16.507 0.000 0.006 13.444 13.943 0.660 13.461 11.630 0.419 0.000 21.144 0.000 18.032 0.000 0.000 0.334 0.095 22.088 0.000 0.000 0.000 0.000 0.955 0.000 0.000 0.745 0.200 0.000 0.000 0.053 0.057 0.264 0.172 0.000 0.169 0.000 0.169 N-Acetylserotonin 0.000 0.267 0.785 0.048 0.083 1.102 5.656 0.021 4.618 4.326 6.239 0.136 12.229 0.227 0.041 0.293 0.004 0.004 1.205 0.000 1.113 1.021 0.226 0.23 0.006 1.137 0.089 0.000 0.000 0.953 0.823 5.118 0.255 0.009 0.002 0.003 13.231 0.000 8.713 0.000 0.082 0.070 10.737 0.006 0.294 0.010 6.217 0.277 3.411 0.001 0.044 0.009 21.195 0.989 2.758 2.395 0.000 0.001 0.001 0.053 0.004 0.002 14.792 0.154 0.508 0.000 0.000 0.000 0.120 0.668 9.157 1.460 0.009 0.489 39.439 0.082 2.754 0.007 0.049 7.075 0.155 11.832 0.325 0.003 109.247 0.810 0.961 0.004 0.003 0.003 8.028 29.053 7.354 0.001 6.189 22.013 5.452 2.583 0.001 0.000 0.570 0.000 0.001 Norepinephrine 3.629 42.651 1.091 0.122 0.000 73.012 2.392 0.000 0.000 0.032 0.112 94.762 0.008 7.091 142.556 5.386 41.865 27.997 1.238 0.002 3.167 5.096 39.048 1.29 6.881 4.554 4.518 9.021 47.853 39.970 4.810 4.267 13.246 0.012 7.259 9.186 0.442 0.074 11.916 11.926 11.153 7.229 3.817 2.617 52.280 0.575 0.852 10.909 3.131 2.220 22.105 24.271 4.896 14.056 12.589 0.110 0.000 39.821 0.059 1.955 30.651 0.046 0.520 0.329 0.643 1.318 0.000 29.337 5.371 2.484 0.020 0.000 10.015 0.428 0.436 0.163 1.480 0.061 1.284 5.411 0.323 1.543 0.734 2.057 0.405 0.636 0.325 38.256 0.117 14.613 29.955 0.890 36.271 93.322 6.072 0.709 11.832 1.095 223.636 6.381 74.165 0.936 4.454 Tyramine 0.000 0.029 3.517 0.112 40.758 8.674 6.449 0.136 1.729 0.106 11.368 25.368 28.383 12.835 74.889 11.958 124.889 0.000 0.005 0.000 0.000 5.381 66.526 0.00 9.433 0.044 0.034 16.487 15.579 1.660 0.000 5.189 0.000 0.075 0.141 3.742 0.000 0.000 0.000 0.000 0.000 0.135 169.333 0.000 0.101 7.534 4.674 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.035 0.000 14.130 0.000 0.949 0.023 0.000 13.979 0.023 0.000 0.000 9.686 0.000 0.030 0.021 19.032 19.578 62.889 25.148 32.444 13.461 0.000 0.000 27.026 0.000 56.211 103.778 6.787 0.000 0.000 0.000 62.232 154.444 27.861 0.000 0.000 0.086 0.000 4.935 0.000 9.068 0.000 0.000 0.072 0.000 0.041 0.000 0.000 Tyrosine 0.000 1.624 1.902 21.509 2.334 1.544 0.470 3.151 171.298 0.390 0.864 1.616 2.611 1.871 2.918 3.643 2.711 3.638 3.257 0.000 1.855 2.970 0.000 4.96 1.009 3.310 3.378 1.511 160.755 2.982 3.486 2.859 0.942 84.366 1.286 1.915 27.736 56.943 1.566 5.626 29.434 4.001 2.794 1.901 2.177 1.597 0.000 1.231 1.823 2.070 3.440 2.130 34.075 1.064 91.811 1.778 0.000 5.908 72.226 0.000 4.193 259.245 3.334 5.420 318.010 6.758 212.658 23.660 2.776 0.000 3.946 1.736 2.505 1.921 1.979 104.153 2.200 17.43396226 2.624 109.019 1.313 3.110 2.896 1.685 142.642 3.575 3.798 3.064 1.613 107.774 2.144 2.789 1.690 2.808 8.398 1.616 0.852 3.709 1.209 3.585 2.267 2.519 120.000 NMR_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID 4-hydroxyphenylacetic acid 127 5-Hydroxyindoleacetic acid 1826 Serotonin 5202 5-Hydroxytryptophan 144 Anthranilic acid 227 Dopamine 681 Epinenphrine 5816 Homogentisic acid 780 Homovanillic acid 1738 L-Dopamine 681 N-Acetylserotonin 903 Norepinephrine 439260 Tyramine 66449 Tyrosine 6057 METABOLITES_END #END