#METABOLOMICS WORKBENCH araskind_20150610_9888991_mwtab.txt DATATRACK_ID:302 STUDY_ID:ST000201 ANALYSIS_ID:AN000303 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 II) 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 Acyl-carnitines_analysis_protocol-CR-MK-20150528.docx #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 1200 CH:COLUMN_NAME Waters Acquity HSS T3 (50 x 2.1mm, 1.8um) CH:METHODS_ID AQM051 CH:METHODS_FILENAME QM-001-Xbrdg2mm-Acr+CoA-18min.m.zip #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME MRC2 (University of Michigan) AN:ACQUISITION_PARAMETERS_FILE QM-001-Xbrdg2mm-Acr+CoA-18min.m.zip #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Agilent 6490 QQQ MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS nM (norm to 100ug/ml cell protein) 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 3-hydroxylauroylcarnitine 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 3-Hydroxylinoleoylcarnitine 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 3-hydroxymyristoylcarnitine 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 3-Hydroxypalmitoylcarnitine 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 Acetylcarnitine 1273.1109 1260.4547 1514.1535 3433.2393 3805.2399 2620.5812 6529.4777 3542.2450 1471.9077 1467.2370 2974.4178 1654.7669 4046.0250 2838.0936 5447.5735 3919.8229 arachidonoylcarnitine 0.1427 0.1199 0.2483 0.8642 0.3627 0.1842 0.3878 0.3042 0.0000 0.0863 0.3581 0.1484 0.3623 0.1404 0.1282 0.2536 butyrylcarnitine 19.8354 19.8411 23.4596 49.9461 47.2983 33.5053 68.7805 41.5390 23.5704 28.0082 55.4054 30.5466 52.2662 38.9579 53.8622 45.9382 Decanoylcarnitine 2.2441 1.5293 0.7242 1.3635 0.3707 0.7834 0.2161 0.4666 1.1137 1.1273 3.4422 1.6532 0.9676 1.1591 1.0662 1.0385 decenoylcarnitine 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 Dodecenoylcarnitine 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 Glutarylcarnitine 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 Hexanoylcarnitine 46.3588 33.9830 36.9220 77.0453 40.7005 30.7966 58.8389 40.6111 35.2454 34.0355 110.6385 53.6548 61.0073 39.7309 53.3820 59.7764 icosadienoylcarnitine 1.4475 1.2688 1.2048 2.2610 1.8901 1.4074 2.0474 1.7753 0.6220 0.5985 2.2568 1.2917 2.8046 0.6951 0.9692 0.8906 Icosanoylcarnitine 0.0985 0.1621 0.1517 0.2033 0.2081 0.1271 0.2310 0.1521 0.0828 0.0678 0.2238 0.0970 0.2262 0.0770 0.0919 0.1366 icosatrienoylcarnitine 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 icoseneoylcarnitine 3.9714 5.3270 4.4731 8.3265 7.4424 4.7368 9.3669 5.7257 2.5521 3.2783 10.0701 5.9016 8.7188 2.3787 3.7987 4.0625 isovalerylcarnitine 7.4381 6.8424 6.8400 15.0379 16.4852 14.3645 25.6851 15.6196 4.7117 5.0587 13.8107 5.3558 10.6354 8.2225 10.1804 11.9712 lauroylcarnitine 1.5656 0.6391 0.3100 0.5939 0.2780 0.3271 0.3155 0.3036 0.6839 0.7989 2.2378 0.8075 0.3792 0.5560 0.4070 0.4411 L-Carnitine 579.8496 650.9615 714.6184 1725.9321 1250.5360 859.9290 1936.2998 1122.3988 649.8687 647.5186 1319.1301 828.7133 1492.6068 923.0410 1444.2389 1193.8120 Linoelaidyl carnitine 2.2396 1.7095 1.6191 2.5989 3.9427 1.9169 3.0311 1.9611 1.0048 0.9580 3.8843 2.0669 4.6188 1.6899 1.4806 1.8664 myristoylcarnitine 20.4507 11.3895 9.2055 13.5619 8.8215 14.3842 11.5187 10.8314 13.2095 12.3337 47.8712 30.3572 26.7330 14.0194 18.1875 15.8027 octanoylcarnitine 3.9452 3.4003 3.5027 6.8833 3.3774 2.6274 4.3233 3.3060 2.4434 2.4549 7.9299 4.3701 5.5106 2.7972 3.8517 3.4860 Octenoylcarnitine 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 Oleoylcarnitine 67.2843 43.3384 34.3695 40.7055 36.0629 39.4860 35.5805 31.3482 17.8068 16.6999 84.4475 48.8681 69.0889 27.0843 26.1615 25.8321 Palmitoleylcarnitine 5.8549 2.5070 1.9497 2.4799 2.6110 2.3587 2.7886 2.0289 2.0185 1.9856 11.7364 6.7084 5.0225 2.4446 2.6290 2.8537 palmitoylcarnitine 119.5896 93.5352 89.6633 138.8045 128.2292 157.9039 168.0416 136.6836 90.4518 90.3582 240.2043 142.2412 216.1518 91.2667 139.0270 124.2387 propionylcarnitine 66.8751 59.2534 78.7867 134.1782 109.4468 77.1615 154.3085 75.0472 102.1893 98.9491 173.7593 104.1685 113.4709 90.8831 126.2837 106.2278 Stearoylcarnitine 69.4741 68.3552 71.2618 134.5168 117.3992 88.4081 150.8128 96.2338 28.7714 33.8694 82.7315 56.3657 87.4256 32.3338 53.4066 48.5912 Tetradecadiencarnitine 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 Tetradecenoylcarnitine 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 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 3-hydroxylauroylcarnitine 71464535 C12-OH UM_Target_ID 3-Hydroxylinoleoylcarnitine 78076335 C18:2-OH UM_Target_ID 3-hydroxymyristoylcarnitine 71464541 C14-OH UM_Target_ID 3-Hydroxypalmitoylcarnitine 71464553 C16-OH UM_Target_ID Acetylcarnitine 1 C2 UM_Target_ID arachidonoylcarnitine 71464486 C20:4 UM_Target_ID butyrylcarnitine 439829 C4 UM_Target_ID Decanoylcarnitine 3332882 C10:0 UM_Target_ID decenoylcarnitine 54074509 C10:1 UM_Target_ID Dodecenoylcarnitine 53481671 C12:1 UM_Target_ID Glutarylcarnitine 71317118 C5:0-DC UM_Target_ID Hexanoylcarnitine 6426853 C6:0 UM_Target_ID icosadienoylcarnitine 163425699 C20:2 UM_Target_ID Icosanoylcarnitine 53477833 C20 UM_Target_ID icosatrienoylcarnitine C20:3 UM_Target_ID icoseneoylcarnitine 71464507 C20:1 UM_Target_ID isovalerylcarnitine 6426852 C5:0 UM_Target_ID lauroylcarnitine 168381 C12:0 UM_Target_ID L-Carnitine 10917 L-Carnitine UM_Target_ID Linoelaidyl carnitine 53477834 C18:2 UM_Target_ID myristoylcarnitine 3413344 C14:0 UM_Target_ID octanoylcarnitine 123701 C8:0 UM_Target_ID Octenoylcarnitine 71464472 C8:1 UM_Target_ID Oleoylcarnitine 166952 C18:1 UM_Target_ID Palmitoleylcarnitine 76040365 C16:1 UM_Target_ID palmitoylcarnitine 461 C16:0 UM_Target_ID propionylcarnitine 107738 C3 UM_Target_ID Stearoylcarnitine 5282 C18:0 UM_Target_ID Tetradecadiencarnitine 53481681 C14:2 UM_Target_ID Tetradecenoylcarnitine 22833575 C14:1 UM_Target_ID METABOLITES_END #END