#METABOLOMICS WORKBENCH csclendinen_20140910_9105751_mwtab.txt DATATRACK_ID:149 TEXT OUTPUT STUDY_ID:ST000098 ANALYSIS_ID:AN000160 PROJECT_ID:PR000090 VERSION 1 CREATED_ON 10-02-2015 #PROJECT PR:PROJECT_TITLE 13C Metabolomics: NMR and IROA for Unknown Identification PR:PROJECT_SUMMARY Demonstrate a method using high-sensitivity NMR to identify an unknown PR:PROJECT_SUMMARY metabolite from a fraction isolated from an IROA LC-MS experiment. PR:INSTITUTE University of Florida PR:DEPARTMENT Department of Biochemistry and Molecular Biology / SECIM PR:LABORATORY Edison PR:LAST_NAME Edison PR:FIRST_NAME Arthur PR:EMAIL aedison@ufl.edu PR:PHONE 352-392-4535 PR:ADDRESS - #STUDY ST:STUDY_TITLE Heatshock response of C. elegans using IROA (II) ST:INSTITUTE University of Florida ST:DEPARTMENT Department of Biochemistry and Molecular Biology / SECIM ST:LABORATORY Arthur Edison ST:LAST_NAME Edison ST:FIRST_NAME Arthur ST:ADDRESS R3-226 Academic Research Building, Department of Biochemistry & Molecular ST:ADDRESS Biology, PO Box 100245, Gainesville, FL 32610-0245 ST:EMAIL aedison@ufl.edu ST:PHONE 352-392-4535 ST:NUM_GROUPS 1 ST:TOTAL_SUBJECTS 1 ST:STUDY_SUMMARY - #SUBJECT SU:SUBJECT_TYPE Animal SU:SUBJECT_SPECIES Caenorhabditis elegans SU:GENOTYPE_STRAIN N2 SU:SPECIES_GROUP Invertebrate #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS HSP HSP_F9_ms2_neg.raw Fractionation:fraction 4-4.5 min SUBJECT_SAMPLE_FACTORS HSP HSP_F9_pos.raw Fractionation:fraction 4-4.5 min SUBJECT_SAMPLE_FACTORS HSP HSP_F10_ms2_neg.raw Fractionation:fraction 4.5-5 min SUBJECT_SAMPLE_FACTORS HSP HSP_F10_pos.raw Fractionation:fraction 4.5-5 min SUBJECT_SAMPLE_FACTORS HSP HSP_ms2_pos.raw Fractionation:Unfractionated SUBJECT_SAMPLE_FACTORS HSP HSP_pos.raw Fractionation:Unfractionated #COLLECTION CO:COLLECTION_SUMMARY Samples were already collected. CO:COLLECTION_PROTOCOL_FILENAME NMR_Methods.docx;LCMSMethod.docx #TREATMENT TR:TREATMENT_SUMMARY No further treatment #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Samples were mixed together and resuspended in 120 ?L of water. SP:SAMPLEPREP_PROTOCOL_FILENAME NMR_Methods.docx;LCMSMethod.docx #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE - MS:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 CH:COLUMN_NAME - #ANALYSIS AN:LABORATORY_NAME Arthur Edison AN:ANALYSIS_TYPE NMR AN:SOFTWARE_VERSION VNMRJ AN:OPERATOR_NAME Chaevien Clendinen AN:DATA_FORMAT Varian FID #NMR NM:INSTRUMENT_TYPE Agilent VNMRS NM:NMR_EXPERIMENT_TYPE 2D 1H-13C HSQC NM:SPECTROMETER_FREQUENCY 600 MHz NM:NMR_PROBE custome 1.5 mm HTS probe NM:NMR_SOLVENT D2O NM:NMR_TUBE_SIZE 1.5 mm NM:PULSE_WIDTH 90d NM:POWER_LEVEL 37 NM:OFFSET_FREQUENCY 4.77 NM:TEMPERATURE 23d NM:NUMBER_OF_SCANS 32 NM:DUMMY_SCANS 16 NM:ACQUISITION_TIME 0.14 NM:RELAXATION_DELAY 1.5 sec NM:SPECTRAL_WIDTH 12 ppm ; 205.5 ppm NM:NUM_DATA_POINTS_ACQUIRED 2048 NM:REAL_DATA_POINTS 1024 NM:LINE_BROADENING 2 NM:ZERO_FILLING 2x NM:APODIZATION EM NM:BASELINE_CORRECTION_METHOD POLY NM:INSTRUMENT_NAME Agilent VNMRS-600 #END