#METABOLOMICS WORKBENCH araskind_20150607_9688031_mwtab.txt DATATRACK_ID:279 STUDY_ID:ST000182 ANALYSIS_ID:AN000280 PROJECT_ID:PR000156 VERSION 1 CREATED_ON 2016-09-17 #PROJECT PR:PROJECT_TITLE Bone Marrow Studies PR:PROJECT_SUMMARY Assessing if there is a difference between groups PR:INSTITUTE University of Michigan PR:DEPARTMENT Pedatric Endocrinology PR:LABORATORY Singer Lab PR:LAST_NAME Singer PR:FIRST_NAME Kanakadurga PR:ADDRESS Ann Arbor, MI PR:EMAIL ksinger@umich.edu PR:PHONE 734-764-5175 #STUDY ST:STUDY_TITLE Bone Marrow Metabolomics (part I) ST:STUDY_TYPE Looking for differences between groups. ST:STUDY_SUMMARY Looking for differences between groups. ST:INSTITUTE University of Michigan ST:DEPARTMENT Biomedical Research Core Facilities ST:LABORATORY Metabolomics core ST:LAST_NAME Kachman ST:FIRST_NAME Maureen ST:ADDRESS 6300 Brehm Tower, 1000 Wall Street, Ann Arbor, MI 48105-5714 ST:EMAIL mkachman@umich.edu ST:PHONE - ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 16 #SUBJECT SU:SUBJECT_TYPE - 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 SU0004432 S00015381 Diet (Normal or High Fat):HF | KW:N SUBJECT_SAMPLE_FACTORS SU0004433 S00015382 Diet (Normal or High Fat):HF | KW:N SUBJECT_SAMPLE_FACTORS SU0004434 S00015383 Diet (Normal or High Fat):HF | KW:N SUBJECT_SAMPLE_FACTORS SU0004435 S00015384 Diet (Normal or High Fat):HF | KW:N SUBJECT_SAMPLE_FACTORS SU0004440 S00015389 Diet (Normal or High Fat):HF | KW:Y SUBJECT_SAMPLE_FACTORS SU0004441 S00015390 Diet (Normal or High Fat):HF | KW:Y SUBJECT_SAMPLE_FACTORS SU0004442 S00015391 Diet (Normal or High Fat):HF | KW:Y SUBJECT_SAMPLE_FACTORS SU0004443 S00015392 Diet (Normal or High Fat):HF | KW:Y SUBJECT_SAMPLE_FACTORS SU0004428 S00015377 Diet (Normal or High Fat):N | KW:N SUBJECT_SAMPLE_FACTORS SU0004429 S00015378 Diet (Normal or High Fat):N | KW:N SUBJECT_SAMPLE_FACTORS SU0004430 S00015379 Diet (Normal or High Fat):N | KW:N SUBJECT_SAMPLE_FACTORS SU0004431 S00015380 Diet (Normal or High Fat):N | KW:N SUBJECT_SAMPLE_FACTORS SU0004436 S00015385 Diet (Normal or High Fat):N | KW:Y SUBJECT_SAMPLE_FACTORS SU0004437 S00015386 Diet (Normal or High Fat):N | KW:Y SUBJECT_SAMPLE_FACTORS SU0004438 S00015387 Diet (Normal or High Fat):N | KW:Y SUBJECT_SAMPLE_FACTORS SU0004439 S00015388 Diet (Normal or High Fat):N | KW:Y #COLLECTION CO:COLLECTION_SUMMARY - CO:SAMPLE_TYPE Bone Marrow #TREATMENT TR:TREATMENT_SUMMARY - #SAMPLEPREP SP:SAMPLEPREP_SUMMARY - SP:SAMPLEPREP_PROTOCOL_FILENAME Gly-TCA-nucleotides_analysis_protocol-2015-03-09.docx #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Agilent 1260 CH:COLUMN_NAME Phenomenex Luna NH2 (150 x 1mm, 3um) CH:METHODS_ID AQM020 CH:METHODS_FILENAME QTOF-002-HILIC-35min-1mm.m.zip #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME MRC2 (University of Michigan) AN:ACQUISITION_PARAMETERS_FILE QTOF-002-HILIC-35min-1mm.m.zip AN:PROCESSING_PARAMETERS_FILE EX00327-MassHunterQuant-GlyTCA-DataAnalysis-LCMS-Method.m.zip #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Agilent 6530 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS µM (100µg/ml protein per sample) MS_METABOLITE_DATA_START Samples S00015381 S00015382 S00015383 S00015384 S00015389 S00015390 S00015391 S00015392 S00015377 S00015378 S00015379 S00015380 S00015385 S00015386 S00015387 S00015388 Factors Diet (Normal or High Fat):HF | KW:N Diet (Normal or High Fat):HF | KW:N Diet (Normal or High Fat):HF | KW:N Diet (Normal or High Fat):HF | KW:N Diet (Normal or High Fat):HF | KW:Y Diet (Normal or High Fat):HF | KW:Y Diet (Normal or High Fat):HF | KW:Y Diet (Normal or High Fat):HF | KW:Y Diet (Normal or High Fat):N | KW:N Diet (Normal or High Fat):N | KW:N Diet (Normal or High Fat):N | KW:N Diet (Normal or High Fat):N | KW:N Diet (Normal or High Fat):N | KW:Y Diet (Normal or High Fat):N | KW:Y Diet (Normal or High Fat):N | KW:Y Diet (Normal or High Fat):N | KW:Y 2 or 3-phosphoglycerate_2PG/3PG 2.0109 1.3793 1.0015 2.3152 1.8060 2.0424 1.8725 1.5266 1.5805 1.5584 2.4287 1.1929 1.1984 1.4362 1.6332 1.4943 6-Phosphogluconate 1.1094 0.7672 0.4835 1.2392 0.8669 1.1435 1.0583 0.7718 0.8254 0.8445 1.3078 0.6146 0.6670 0.7628 0.9366 0.8919 Acetyl-CoA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ADP 0.6347 0.4376 0.4957 1.0329 2.7799 2.4592 2.9441 1.1696 0.8485 0.6030 0.9230 0.3506 0.8105 0.4973 1.0271 0.7152 AMP 427.1164 345.1360 415.8816 918.6375 1234.9636 852.0268 1658.1847 985.9749 380.3124 350.4190 699.2520 422.2065 736.0958 563.6861 1067.6184 821.1052 ATP 0.1808 0.1047 0.4641 0.5914 1.4500 0.0000 2.9987 0.9847 0.2879 0.4547 0.4696 0.0912 0.8587 0.3148 1.0701 0.2241 Citrate or Isocitrate 5.0683 11.2254 2.3815 24.6442 26.9202 26.0772 11.7530 20.0330 12.1791 9.4651 35.8616 12.2353 20.9788 14.4829 6.2932 18.2529 Erythrose 4-phosphate 0.0000 0.0000 0.0000 0.0000 0.0000 5.4343 2.2796 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 flavin adenine dinucleotide 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Fructose 1_6-bisphosphate 0.2664 0.3219 0.1703 0.5334 0.5959 1.4922 1.1669 0.4757 0.3594 0.1366 1.5452 0.5173 0.3238 0.2728 0.3004 0.3395 Glucose 6-phosphate or fructose-6-phosphate 2.4949 3.6398 5.8221 10.5718 12.9926 11.0130 27.5477 13.1758 4.1177 3.3034 8.5865 6.8058 8.5579 4.6730 10.7684 6.2292 Malate 3.9223 6.2950 5.7376 10.0361 9.7903 11.4454 17.1111 7.7056 3.3739 3.8431 8.0767 4.5583 6.4169 2.6825 5.6273 5.3672 Nicotinamide Adenine Dinucleotide oxidized 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 nicotinamide adenine dinucleotide phosphate oxidized 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 nicotinamide adenine dinucleotide phosphate reduced 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Nicotinamide Adenine Dinucleotide reduced 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Phosphoenolpyruvate 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Ribose-5-phosphate or xylulose 5-phosphate 5.5232 7.5241 5.7904 13.8980 17.9846 14.3942 31.2222 13.4207 3.6663 4.7058 9.5305 5.7268 11.8095 6.0412 14.6673 8.7315 Sedoheptulose 7-phosphate 0.0000 0.6350 0.0000 0.5778 0.8829 0.3567 1.2108 0.8272 1.3229 0.0000 1.3366 0.0000 0.7573 0.0000 0.6211 0.0000 Sucrose 0.2801 0.8466 0.0000 0.0000 0.8459 3.1126 5.2003 0.0000 8.9295 0.7993 0.0000 1.0667 0.8764 0.0000 0.0000 0.0000 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type 2 or 3-phosphoglycerate_2PG/3PG 724 2PG/3PG UM_Target_ID 6-Phosphogluconate 91493 6PG UM_Target_ID Acetyl-CoA 444493 aCoA UM_Target_ID ADP 6022 ADP UM_Target_ID AMP 6083 AMP UM_Target_ID ATP 5957 ATP UM_Target_ID Citrate or Isocitrate 311 CIT/ICIT UM_Target_ID Erythrose 4-phosphate 122357 E4P UM_Target_ID flavin adenine dinucleotide 46906035 FAD UM_Target_ID Fructose 1,6-bisphosphate 21125049 FBP UM_Target_ID Glucose 6-phosphate or fructose-6-phosphate 5958 G6P/F6P UM_Target_ID Malate 525 MAL UM_Target_ID Nicotinamide Adenine Dinucleotide oxidized 15938971 NAD UM_Target_ID nicotinamide adenine dinucleotide phosphate oxidized 15938972 NADP UM_Target_ID nicotinamide adenine dinucleotide phosphate reduced 22833512 NADPH UM_Target_ID Nicotinamide Adenine Dinucleotide reduced 439153 NADH UM_Target_ID Phosphoenolpyruvate 1005 PEP UM_Target_ID Ribose-5-phosphate or xylulose 5-phosphate 77982 R5P/X5P UM_Target_ID Sedoheptulose 7-phosphate 165007 S7P UM_Target_ID Sucrose 5988 SUC UM_Target_ID METABOLITES_END #END