#METABOLOMICS WORKBENCH ahmohamed_20200302_175121 DATATRACK_ID:1932 STUDY_ID:ST001323 ANALYSIS_ID:AN002199 PROJECT_ID:PR000900 VERSION 1 CREATED_ON March 5, 2020, 9:58 pm #PROJECT PR:PROJECT_TITLE Effect of high-fat diet on serum lipidome in mice PR:PROJECT_SUMMARY We analyzed mouse serum samples from a mouse dietary intervention experiment. PR:PROJECT_SUMMARY Briefly, C57BL/6 mice (n=44) were divided into 4 groups (n=11 per group) and fed PR:PROJECT_SUMMARY High-fat diet (HFD), 1% deoxycholic acid (DCA) in drinking water, both, or left PR:PROJECT_SUMMARY as control for 9 months. For quality control, 12 TQC samples and 2 blanks were PR:PROJECT_SUMMARY also included in the analysis (total 58 samples and 6 groups). The two PR:PROJECT_SUMMARY treatments were selected to demonstrate the ability of lipidomics to detect PR:PROJECT_SUMMARY gross changes induced by HFD in the serum lipidome, as well as specific/minor PR:PROJECT_SUMMARY changes induced by the secondary bile acid (DCA) through regulation of liver PR:PROJECT_SUMMARY lipid metabolism. PR:INSTITUTE QIMR Berghofer Medical Research Institute PR:DEPARTMENT Precision & Systems Biomedicine PR:LAST_NAME Mohamed PR:FIRST_NAME Ahmed PR:ADDRESS 300 Herston Road, Herston, QLD, 4006, Australia PR:EMAIL ahmed.mohamed@qimrberghofer.edu.au PR:PHONE +61738453992 #STUDY ST:STUDY_TITLE Effect of high-fat diet on serum lipidome in mice ST:STUDY_SUMMARY We analyzed mouse serum samples from a mouse dietary intervention experiment. ST:STUDY_SUMMARY Briefly, C57BL/6 mice (n=44) were divided into 4 groups (n=11 per group) and fed ST:STUDY_SUMMARY High-fat diet (HFD), 1% deoxycholic acid (DCA) in drinking water, both, or left ST:STUDY_SUMMARY as control for 9 months. For quality control, 12 TQC samples and 2 blanks were ST:STUDY_SUMMARY also included in the analysis (total 58 samples and 6 groups). The two ST:STUDY_SUMMARY treatments were selected to demonstrate the ability of lipidomics to detect ST:STUDY_SUMMARY gross changes induced by HFD in the serum lipidome, as well as specific/minor ST:STUDY_SUMMARY changes induced by the secondary bile acid (DCA) through regulation of liver ST:STUDY_SUMMARY lipid metabolism. ST:INSTITUTE QIMR Berghofer Medical Research Institute ST:LAST_NAME Mohamed ST:FIRST_NAME Ahmed ST:ADDRESS 300 Herston Road ST:EMAIL ahmed.mohamed@qimrberghofer.edu.au ST:PHONE +61738453992 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN C57BL/6 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - S1A Diet:Normal | BileAcid:water RAW_FILE_NAME=S1A.d SUBJECT_SAMPLE_FACTORS - S2A Diet:Normal | BileAcid:water RAW_FILE_NAME=S2A.d SUBJECT_SAMPLE_FACTORS - S3A Diet:Normal | BileAcid:water RAW_FILE_NAME=S3A.d SUBJECT_SAMPLE_FACTORS - S4A Diet:Normal | BileAcid:water RAW_FILE_NAME=S4A.d SUBJECT_SAMPLE_FACTORS - S5A Diet:Normal | BileAcid:water RAW_FILE_NAME=S5A.d SUBJECT_SAMPLE_FACTORS - S6A Diet:Normal | BileAcid:water RAW_FILE_NAME=S6A.d SUBJECT_SAMPLE_FACTORS - S7A Diet:Normal | BileAcid:water RAW_FILE_NAME=S7A.d SUBJECT_SAMPLE_FACTORS - S8A Diet:Normal | BileAcid:water RAW_FILE_NAME=S8A.d SUBJECT_SAMPLE_FACTORS - S9A Diet:Normal | BileAcid:water RAW_FILE_NAME=S9A.d SUBJECT_SAMPLE_FACTORS - S10A Diet:Normal | BileAcid:water RAW_FILE_NAME=S10A.d SUBJECT_SAMPLE_FACTORS - S11A Diet:Normal | BileAcid:water RAW_FILE_NAME=S11A.d SUBJECT_SAMPLE_FACTORS - S1B Diet:Normal | BileAcid:DCA RAW_FILE_NAME=S1B.d SUBJECT_SAMPLE_FACTORS - S2B Diet:Normal | BileAcid:DCA RAW_FILE_NAME=S2B.d SUBJECT_SAMPLE_FACTORS - S3B Diet:Normal | BileAcid:DCA RAW_FILE_NAME=S3B.d SUBJECT_SAMPLE_FACTORS - S4B Diet:Normal | BileAcid:DCA RAW_FILE_NAME=S4B.d SUBJECT_SAMPLE_FACTORS - S5B Diet:Normal | BileAcid:DCA RAW_FILE_NAME=S5B.d SUBJECT_SAMPLE_FACTORS - S6B Diet:Normal | BileAcid:DCA RAW_FILE_NAME=S6B.d SUBJECT_SAMPLE_FACTORS - S7B Diet:Normal | BileAcid:DCA RAW_FILE_NAME=S7B.d SUBJECT_SAMPLE_FACTORS - S8B Diet:Normal | BileAcid:DCA RAW_FILE_NAME=S8B.d SUBJECT_SAMPLE_FACTORS - S9B Diet:Normal | BileAcid:DCA RAW_FILE_NAME=S9B.d SUBJECT_SAMPLE_FACTORS - S10B Diet:Normal | BileAcid:DCA RAW_FILE_NAME=S10B.d SUBJECT_SAMPLE_FACTORS - S11B Diet:Normal | BileAcid:DCA RAW_FILE_NAME=S11B.d SUBJECT_SAMPLE_FACTORS - S1C Diet:HighFat | BileAcid:water RAW_FILE_NAME=S1C.d SUBJECT_SAMPLE_FACTORS - S2C Diet:HighFat | BileAcid:water RAW_FILE_NAME=S2C.d SUBJECT_SAMPLE_FACTORS - S3C Diet:HighFat | BileAcid:water RAW_FILE_NAME=S3C.d SUBJECT_SAMPLE_FACTORS - S4C Diet:HighFat | BileAcid:water RAW_FILE_NAME=S4C.d SUBJECT_SAMPLE_FACTORS - S5C Diet:HighFat | BileAcid:water RAW_FILE_NAME=S5C.d SUBJECT_SAMPLE_FACTORS - S6C Diet:HighFat | BileAcid:water RAW_FILE_NAME=S6C.d SUBJECT_SAMPLE_FACTORS - S7C Diet:HighFat | BileAcid:water RAW_FILE_NAME=S7C.d SUBJECT_SAMPLE_FACTORS - S8C Diet:HighFat | BileAcid:water RAW_FILE_NAME=S8C.d SUBJECT_SAMPLE_FACTORS - S9C Diet:HighFat | BileAcid:water RAW_FILE_NAME=S9C.d SUBJECT_SAMPLE_FACTORS - S10C Diet:HighFat | BileAcid:water RAW_FILE_NAME=S10C.d SUBJECT_SAMPLE_FACTORS - S11C Diet:HighFat | BileAcid:water RAW_FILE_NAME=S11C.d SUBJECT_SAMPLE_FACTORS - S1D Diet:HighFat | BileAcid:DCA RAW_FILE_NAME=S1D.d SUBJECT_SAMPLE_FACTORS - S2D Diet:HighFat | BileAcid:DCA RAW_FILE_NAME=S2D.d SUBJECT_SAMPLE_FACTORS - S3D Diet:HighFat | BileAcid:DCA RAW_FILE_NAME=S3D.d SUBJECT_SAMPLE_FACTORS - S4D Diet:HighFat | BileAcid:DCA RAW_FILE_NAME=S4D.d SUBJECT_SAMPLE_FACTORS - S5D Diet:HighFat | BileAcid:DCA RAW_FILE_NAME=S5D.d SUBJECT_SAMPLE_FACTORS - S6D Diet:HighFat | BileAcid:DCA RAW_FILE_NAME=S6D.d SUBJECT_SAMPLE_FACTORS - S7D Diet:HighFat | BileAcid:DCA RAW_FILE_NAME=S7D.d SUBJECT_SAMPLE_FACTORS - S8D Diet:HighFat | BileAcid:DCA RAW_FILE_NAME=S8D.d SUBJECT_SAMPLE_FACTORS - S9D Diet:HighFat | BileAcid:DCA RAW_FILE_NAME=S9D.d SUBJECT_SAMPLE_FACTORS - S10D Diet:HighFat | BileAcid:DCA RAW_FILE_NAME=S10D.d SUBJECT_SAMPLE_FACTORS - S11D Diet:HighFat | BileAcid:DCA RAW_FILE_NAME=S11D.d SUBJECT_SAMPLE_FACTORS - Blank_1 Diet:blank | BileAcid:blank RAW_FILE_NAME=Blank_1.d SUBJECT_SAMPLE_FACTORS - Blank_2 Diet:blank | BileAcid:blank RAW_FILE_NAME=Blank_2.d SUBJECT_SAMPLE_FACTORS - TQC_1 Diet:QC | BileAcid:QC RAW_FILE_NAME=TQC_1.d SUBJECT_SAMPLE_FACTORS - TQC_2 Diet:QC | BileAcid:QC RAW_FILE_NAME=TQC_2.d SUBJECT_SAMPLE_FACTORS - TQC_3 Diet:QC | BileAcid:QC RAW_FILE_NAME=TQC_3.d SUBJECT_SAMPLE_FACTORS - TQC_4 Diet:QC | BileAcid:QC RAW_FILE_NAME=TQC_4.d SUBJECT_SAMPLE_FACTORS - TQC_5 Diet:QC | BileAcid:QC RAW_FILE_NAME=TQC_5.d SUBJECT_SAMPLE_FACTORS - TQC_6 Diet:QC | BileAcid:QC RAW_FILE_NAME=TQC_6.d SUBJECT_SAMPLE_FACTORS - TQC_7 Diet:QC | BileAcid:QC RAW_FILE_NAME=TQC_7.d SUBJECT_SAMPLE_FACTORS - TQC_8 Diet:QC | BileAcid:QC RAW_FILE_NAME=TQC_8.d SUBJECT_SAMPLE_FACTORS - TQC_9 Diet:QC | BileAcid:QC RAW_FILE_NAME=TQC_9.d SUBJECT_SAMPLE_FACTORS - TQC_10 Diet:QC | BileAcid:QC RAW_FILE_NAME=TQC_10.d SUBJECT_SAMPLE_FACTORS - TQC_11 Diet:QC | BileAcid:QC RAW_FILE_NAME=TQC_11.d SUBJECT_SAMPLE_FACTORS - TQC_12 Diet:QC | BileAcid:QC RAW_FILE_NAME=TQC_12.d #COLLECTION CO:COLLECTION_SUMMARY Mouse serum lipids were extracted using the lipid extraction method by Matyash CO:COLLECTION_SUMMARY et al(J Lipid Res 2008, 49, (5), 1137-46). Mouse serum (30 µL) was added to 215 CO:COLLECTION_SUMMARY µL of ice-cold methanol containing 50 µg/mL butylated hydroxytoluene (BHT). CO:COLLECTION_SUMMARY Samples were homogenized by three rounds of vortex mixing for 30 seconds, CO:COLLECTION_SUMMARY freezing in liquid nitrogen for one minute, thawing for two minutes and CO:COLLECTION_SUMMARY sonicating for 10 minutes at 15°C, power 100% in a Grant XUB18 bath sonicator. CO:SAMPLE_TYPE Blood (serum) CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY C57BL/6 mice (n=44) were divided into 4 groups (n=11 per group) and fed High-fat TR:TREATMENT_SUMMARY diet (HFD), 1% deoxycholic acid (DCA) in drinking water, both, or left as TR:TREATMENT_SUMMARY control for 9 months. Serum samples were collected and analyzed by targeted TR:TREATMENT_SUMMARY lipidomics as described in Supplemental Information. The two treatments were TR:TREATMENT_SUMMARY selected to demonstrate the ability of lipidomics to detect gross changes TR:TREATMENT_SUMMARY induced by HFD in the serum lipidome, as well as specific/minor changes induced TR:TREATMENT_SUMMARY by the secondary bile acid (DCA) through regulation of liver lipid metabolism. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Mouse serum lipids were extracted using the lipid extraction method by Matyash SP:SAMPLEPREP_SUMMARY et al. Mouse serum (30 µL) was added to 215 µL of ice-cold methanol containing SP:SAMPLEPREP_SUMMARY 50 µg/mL butylated hydroxytoluene (BHT). Samples were homogenized by three SP:SAMPLEPREP_SUMMARY rounds of vortex mixing for 30 seconds, freezing in liquid nitrogen for one SP:SAMPLEPREP_SUMMARY minute, thawing for two minutes and sonicating for 10 minutes at 15°C, power SP:SAMPLEPREP_SUMMARY 100% in a Grant XUB18 bath sonicator. SPLASH LipidoMix Mass Spec Standard (10 SP:SAMPLEPREP_SUMMARY µL, undiluted) and Cer/Sph mixture II (10 µL, undiluted) internal standards SP:SAMPLEPREP_SUMMARY mixes from Avanti Polar Lipids were then added to each sample. After overnight SP:SAMPLEPREP_SUMMARY incubation at -30°C, 750 µL MTBE was added and each tube was vortex mixed for SP:SAMPLEPREP_SUMMARY 10 seconds and shaken for 10 minutes on a tube rotator (4°C). MilliQ water (188 SP:SAMPLEPREP_SUMMARY µL) was then added, and the tube was vortex mixed for 30 seconds to form a SP:SAMPLEPREP_SUMMARY biphasic separation. After centrifuging for 15 minutes at 15,000 ×g, the clear SP:SAMPLEPREP_SUMMARY upper phase containing lipids in MTBE was transferred to another tube and dried SP:SAMPLEPREP_SUMMARY down using a gentle stream of nitrogen. Prior to LC-MS/MS analysis, the samples SP:SAMPLEPREP_SUMMARY were resuspended in a mixture of 50 µL methanol (containing 50 µg/mL SP:SAMPLEPREP_SUMMARY BHT)/toluene (90/10%, v/v) and 4µL was used as the injection volume. SP:PROCESSING_STORAGE_CONDITIONS On ice #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY buffer A contained 50% acetonitrile and buffer B contained 95% acetonitrile in CH:CHROMATOGRAPHY_SUMMARY water. Buffers were supplemented with 25 mM ammonium formate (pH 4.6) and 0.1% CH:CHROMATOGRAPHY_SUMMARY formic acid. CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Agilent 1290 Infinity CH:COLUMN_NAME Agilent HILIC Plus RRHD (100 x 2.1mm, 1.8um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6490 QQQ MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS Targeted lipidomics were performed on an Agilent Technologies 1290 Infinity MS:MS_COMMENTS UHPLC system with an Agilent HILIC Plus RRHD 2.1×100 mm 1.8-micron column, MS:MS_COMMENTS coupled online to an Agilent 6490A Triple Quadrupole mass spectrometer with MS:MS_COMMENTS iFunnel and Agilent Jet Stream (AJS) electrospray ionization (ESI) source, MS:MS_COMMENTS operated in dynamic MRM mode. The source nitrogen gas temperature was set to MS:MS_COMMENTS 250°C at a flow of 15 L/min and a sheath gas temperature of 400°C at a flow of MS:MS_COMMENTS 12 L/min. The capillary voltage was set to 4000 V for positive mode and 5000 V MS:MS_COMMENTS for negative mode and the nebulizer operated at 30 psi. Ion funnel high and low MS:MS_COMMENTS pressure in positive and negative mode were 150 and 120. Check tunes were MS:MS_COMMENTS performed in wide, unit and enhanced modes prior to each experiment to confirm MS:MS_COMMENTS the performance of the mass spectrometer. The quadrupole was tuned to reference MS:MS_COMMENTS masses 118.09, 322.05, 622.03, 922.01 and 1221.99 in positive ionization mode; MS:MS_COMMENTS 112.99, 302.00, 601.98, 1033.99 and 1333.97 in negative ionization mode. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS intensity MS_METABOLITE_DATA_START Samples S1A S2A S3A S4A S5A S6A S7A S8A S9A S10A S11A S1B S2B S3B S4B S5B S6B S7B S8B S9B S10B S11B S1C S2C S3C S4C S5C S6C S7C S8C S9C S10C S11C S1D S2D S3D S4D S5D S6D S7D S8D S9D S10D S11D Blank_1 Blank_2 TQC_1 TQC_2 TQC_3 TQC_4 TQC_5 TQC_6 TQC_7 TQC_8 TQC_9 TQC_10 TQC_11 TQC_12 Factors Diet:Normal | BileAcid:water Diet:Normal | BileAcid:water Diet:Normal | BileAcid:water Diet:Normal | BileAcid:water Diet:Normal | BileAcid:water Diet:Normal | BileAcid:water Diet:Normal | BileAcid:water Diet:Normal | BileAcid:water Diet:Normal | BileAcid:water Diet:Normal | BileAcid:water Diet:Normal | BileAcid:water Diet:Normal | BileAcid:DCA Diet:Normal | BileAcid:DCA Diet:Normal | BileAcid:DCA Diet:Normal | BileAcid:DCA Diet:Normal | BileAcid:DCA Diet:Normal | BileAcid:DCA Diet:Normal | BileAcid:DCA Diet:Normal | BileAcid:DCA Diet:Normal | BileAcid:DCA Diet:Normal | BileAcid:DCA Diet:Normal | BileAcid:DCA Diet:HighFat | BileAcid:water Diet:HighFat | BileAcid:water Diet:HighFat | BileAcid:water Diet:HighFat | BileAcid:water Diet:HighFat | BileAcid:water Diet:HighFat | BileAcid:water Diet:HighFat | BileAcid:water Diet:HighFat | BileAcid:water Diet:HighFat | BileAcid:water Diet:HighFat | BileAcid:water Diet:HighFat | BileAcid:water Diet:HighFat | BileAcid:DCA Diet:HighFat | BileAcid:DCA Diet:HighFat | BileAcid:DCA Diet:HighFat | BileAcid:DCA Diet:HighFat | BileAcid:DCA Diet:HighFat | BileAcid:DCA Diet:HighFat | BileAcid:DCA Diet:HighFat | BileAcid:DCA Diet:HighFat | BileAcid:DCA Diet:HighFat | BileAcid:DCA Diet:HighFat | BileAcid:DCA Diet:blank | BileAcid:blank Diet:blank | BileAcid:blank Diet:QC | BileAcid:QC Diet:QC | BileAcid:QC Diet:QC | BileAcid:QC Diet:QC | BileAcid:QC Diet:QC | BileAcid:QC Diet:QC | BileAcid:QC Diet:QC | BileAcid:QC Diet:QC | BileAcid:QC Diet:QC | BileAcid:QC Diet:QC | BileAcid:QC Diet:QC | BileAcid:QC Diet:QC | BileAcid:QC SM 18:1(d9) 1576503 1614932 1668273 1595368 1417341 1468428 1516574 1639654 1458066 1488208 1393032 1494640 1541608 1913452 1763051 1641758 1783209 1743400 1624645 1661860 1628807 1428449 1193015 1304689 1468324 1299888 1084912 1188669 1372226 1282239 1218156 1174782 1114042 1497769 1473863 1220864 1347825 1359400 2264331 1407790 1374623 1628950 1602421 1566640 102 28 532 1099 845 786 512 799 751 988 816 905 773 1641 SM 18:1/16:0 10180516 10209584 8578256 9112928 9750551 10279138 9335496 9122125 10076580 9722692 9756538 7710739 8958359 7906180 8294348 9979062 7983859 7563131 7949059 7947329 8626500 7538645 16875158 13852268 14854360 15019153 16411014 18110536 13575431 15574334 15715101 14229381 17255634 11560999 11370648 15907409 14427916 18380290 13538283 14774387 15585717 13384735 11753249 11511447 2491 472 12444926 12494567 13652143 12620947 12269490 12857536 12865337 14170709 12881657 13699582 12732792 14705027 SM 18:1/16:1 2498342 2304585 1628796 2014445 2230470 2330603 2167892 2091262 2203103 2122017 2088455 1445520 1658477 1321176 1575648 1743706 1218380 1207928 1489107 1532761 1668547 1522259 2537786 2157634 2408199 2277776 2128574 2492107 1803475 2496702 2141059 2422577 2213905 2057504 1978195 1878570 1753361 2072553 1984027 2096717 2531384 2035117 1695502 1688272 543 101 2090851 1986164 2236684 2055189 2110575 2142398 2165180 2283892 2140455 2253334 2250238 2273090 SM 18:1/16:2 87374 130717 82962 77947 71100 117234 99618 109464 98327 93989 111847 55550 63440 41186 98953 42947 79833 41780 69297 65670 52682 76673 452235 387073 452590 324321 277173 329243 198572 246886 344981 609550 336729 160335 163663 234323 186796 169270 106973 148057 158760 187098 302662 252308 1678 1077 69171 82228 70547 76810 82212 79489 90376 105084 101506 99902 108769 106011 SM 18:1/18:0 1127729 1001741 890481 1078529 954801 1031274 1010825 1093942 1010637 1052710 1087642 620186 771726 767180 644013 773257 581722 629401 648272 624909 710824 581915 2621729 1924633 2062464 2272809 2651311 3712240 2133608 2273130 2271670 2161913 2809664 1375991 1198404 2084689 1694006 2529916 1501392 1970415 1929859 1564996 1328633 1152722 445 261 1671380 1656164 1696820 1641418 1739311 1736471 1675003 1788084 1739520 1785563 1782844 1828632 SM 18:1/18:1 712012 582540 476803 565030 552466 505111 559527 576256 599341 587726 522710 294586 401927 305487 287316 357037 258210 250907 295970 298931 319138 250003 1119348 1046616 1132213 1258384 1100345 1394654 913629 1193891 981265 1103596 1277249 778259 695561 1009158 849506 1088872 751705 1039313 1127381 912126 687192 646085 90 72 894697 807895 914031 881062 892866 858731 870587 876044 872762 937775 898687 935214 SM 18:1/18:2 155513 127761 105759 94544 97399 76151 109693 109301 107402 100207 89923 52653 84555 47538 59492 62882 54119 51541 41265 50854 53946 41690 211173 170294 202574 204504 192089 241099 160975 218924 167942 176818 216407 124930 121454 176749 140394 185795 129226 199763 226575 173021 118736 115313 38 23 164912 160506 162706 153228 156550 160746 165587 171428 163207 153799 168195 169302 SM 18:1/20:0 653319 583728 328565 467006 494199 464451 476763 522908 505627 536701 493559 187630 349989 186304 261701 234170 225757 206799 248643 255703 287779 266403 1487205 1174399 1259632 1365763 1198066 1034692 762972 1330166 1148866 1053991 1048048 621097 508381 710350 637824 831434 562073 735153 1016991 664816 567205 552048 341 171 675654 637812 716917 660414 658883 665664 694856 763573 734149 711845 720949 692431 SM 18:1/20:1 390619 319965 190414 229606 290572 217689 279535 292419 248767 251614 254004 87208 155659 99149 132047 121749 100465 87880 113403 121109 122608 112166 500311 450480 507333 523880 454110 482009 310781 554446 398103 447326 451087 267202 249112 314858 287861 392296 252261 352439 496264 321579 236186 214971 116 17 342640 314122 330495 342318 315862 325218 338427 372428 358299 363303 345613 370031 SM 18:1/20:2 23235 20293 14957 11779 15927 10495 18508 19445 14330 15711 13752 7847 10668 7216 10272 9315 6897 8179 7227 9039 6809 7587 39229 35965 43510 34142 40375 61044 30834 36974 38452 40863 48568 19013 18009 42417 35308 51506 23116 30338 47245 29157 22402 21349 10 8 28295 26958 29272 31902 29037 31950 30191 29845 30320 31842 30744 32259 SM 18:1/22:0 2883166 3268840 1283902 3310439 3008437 3332099 2880493 2741650 3438806 3348596 2882108 1011102 1595043 1150014 1524311 1471420 1262878 1150803 1706181 1628949 1741295 1628263 3779217 2870750 3490188 3898663 2963477 2336341 2057773 3613288 2953141 2600336 2596133 2400510 2446113 2301380 2034187 2210211 1863195 2633267 2861612 2720952 1867318 1982938 25 6 2299726 2222640 2322821 2244496 2194306 2330708 2109475 2351127 2345535 2413439 2258817 2435635 SM 18:1/22:1 2786261 2831265 1527939 2059831 2552736 1925109 2687771 2409488 2367469 2181838 2278102 514876 1344995 633454 1485788 912329 819411 793176 1384290 1379859 1315794 1358757 2641424 2197497 2578324 2652127 2275813 1670735 1587039 2555065 2449908 2156889 2099691 1768140 1893787 1370114 1475500 1681209 1414327 2169217 2603156 2138510 1543772 1387659 362 115 2180381 1912709 2005842 1914822 1939321 1970935 2051100 2094153 2138638 2131923 2062552 2106832 SM 18:1/22:2 529639 523267 296818 240114 424173 257229 486987 428550 387961 338875 385152 56453 195421 80650 265667 111495 91939 98509 246578 256934 215720 209011 354715 340310 400757 413959 324411 273048 220647 437258 376740 378349 310529 260848 256179 205051 232340 231304 213432 314571 477620 334840 234383 203739 3 18 336778 323535 339872 341295 325980 352818 322067 343579 338230 332630 361213 356574 SM 18:1/22:3 27677 27785 17962 15401 20512 16973 22615 23103 19742 21418 19082 7491 11890 9649 13551 9195 8219 8730 11322 11720 9655 9554 44816 38977 44097 42225 44194 58776 32726 42854 39053 45629 45809 22862 20729 41221 32058 50837 23556 30857 46743 31498 25611 23510 1 2 31129 30741 31218 32672 30071 32414 30720 35108 33960 35784 34866 37274 SM 18:1/22:4 6371 5880 4195 3160 5169 2854 5489 6818 4523 4100 3445 1444 2949 2319 2153 1905 1799 2622 1584 1864 1422 1597 22746 20462 19432 20538 26088 35307 19867 17770 21616 23251 28197 8681 6395 24843 18949 32690 10115 14137 20488 14966 10984 10457 15 2 12584 12397 12756 13469 13997 13320 15249 14323 16545 14944 14687 15061 SM 18:1/22:5 7183 5912 6099 5029 4515 5514 4453 5073 5857 3989 4592 1186 2974 2225 2824 2348 1614 1651 2619 3394 1976 2638 20984 18510 11845 11787 23302 30589 19147 9937 18085 19919 24897 7164 4574 17594 11975 24245 6417 9440 12301 13879 11300 5534 18 1 14482 13300 12376 5624 14046 9428 14677 15265 15989 16220 16764 16742 SM 18:1/22:6 28088 26498 13861 36204 24306 30194 20314 20788 22003 32196 26735 12610 12327 12476 14670 13323 12254 11627 13380 11200 14507 13933 25506 19929 28798 26926 23767 20297 16042 28250 20194 19946 20523 15785 22329 15371 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17954 15531753 15651763 14572971 15730882 14681218 14762359 17018390 17815862 14893257 15205450 12220385 13107728 PC 36:3 10555686 10476574 11002721 11187060 10738886 11359288 11626977 10107244 10461805 10802721 11725942 13692839 12355451 12316498 12040901 13096654 14994897 12428868 11540482 14524752 11789870 12276176 9349570 10229069 10304419 10224653 11534190 9224165 11059129 9500566 10180257 10137960 10941925 11701648 10865904 9966262 10447551 11421470 10006845 11929830 11622082 10460462 9742713 10359978 23687 8761 12649637 13109203 12132317 11508573 12755356 12005133 11082515 12910508 11780450 10632967 10271146 9519356 PC 36:4 12472002 12441365 14767051 12978273 12119670 13447622 11813508 12750738 12595092 14581785 14916072 9452382 13906664 12173496 11494424 10486275 9028052 10876637 10730501 11290567 11234664 10549547 15593748 15962003 15653190 17133440 15911187 15121462 19350464 17607208 14677710 15626513 20158626 16979454 13605441 15584659 19016590 16930574 17610496 13467057 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426875 412020 508826 522849 459774 448179 399401 4589 423 566674 506707 569506 546824 539751 519644 526123 526733 479001 471293 457603 560247 PC 38:3 3450006 2669310 2356461 2828742 2711491 2372971 2708609 2729174 3296022 2234124 2807778 1338934 2234405 1833833 1961373 1514024 1654175 1889781 2346744 2477957 2390535 2322843 4331639 3283226 3580720 3511183 3543101 3068482 2946085 3298791 3017814 3216451 3330835 2739440 3136595 2937495 2932744 3325002 2976895 3091275 2942149 3503945 2721573 2626258 19356 2767 3656042 3070539 3452607 3303854 3667259 3246111 2818545 3126352 3063421 3025968 3032564 2747873 PC 38:4 5959563 4811327 5961474 4379027 4567303 4476167 5327379 5577823 4723734 4420787 4692603 2664892 3749454 3504049 3476531 2741453 2908557 3694855 3336668 3810953 3571235 3469442 9512123 9323241 9264398 8233392 8200076 8679385 8955931 10481926 8614267 8154715 8239237 6633419 5852374 7388288 8219225 7489548 8225940 8408319 6848116 7312388 7391402 6372808 53817 5273 9337622 8485491 8368652 8182511 7031512 7089651 7875290 7610048 8382019 7982855 6728405 7273859 PC 38:5 3708839 4928366 4586435 4507801 4840643 4021677 4809084 4589662 4593388 4810415 5533249 5133028 4542712 5007275 4600912 4174457 4484462 4501381 4539470 4299938 4731521 4426352 3871878 4540608 4465919 4496887 4413019 4819805 4831740 3977066 3505011 3596158 4423897 4853290 4890649 4005139 4351520 5420327 5027672 4850462 4975319 4826469 5228887 4707353 14704 2015 4864000 4834497 4696642 4936733 5458937 4549710 4628094 4243948 4702034 3905062 4069893 4600142 PC 38:6 13421209 12960817 11227820 14492429 14747620 14196666 13781297 13069489 12266949 13017335 13607340 11629616 13785145 13411551 12897873 15081101 12152607 13703132 12593222 13236747 14034151 12406926 8262398 7074889 8579465 9041393 7434210 6485988 7237341 7553294 6788547 7373495 8309361 9535975 9923829 8270212 9183001 8976240 8724342 9447443 10846697 8736865 9688184 10112084 30454 5092 9875289 10090127 10561801 9377852 8849770 11170932 8686930 9444183 8888437 8772990 8809400 8575668 PC 38:7 434256 621591 479437 504726 690208 496874 569825 536404 628068 640534 669285 612555 608098 632988 806969 715893 549444 639484 721174 970006 770826 823919 340533 394551 399039 349993 399585 380073 311959 447938 382388 364936 389047 399802 441466 462793 411781 451277 423183 503174 502480 446109 405239 443463 24 472 460222 468001 529664 460449 456131 450091 434993 451844 442070 434060 448975 450673 PC 40:0 60276 54847 62165 66563 63459 49405 62280 60097 56674 73451 60272 54808 51221 58133 58651 47357 47897 53924 47652 57345 47042 44968 59230 91832 54195 71783 37552 58901 41335 67097 41340 46819 52996 44102 64124 56461 57933 44214 53170 47555 72540 33743 66078 65017 7 77 57829 62092 64507 59661 70653 63587 59738 69835 62245 60095 62613 63596 PC 40:1 25807 22736 24866 27014 23904 22098 26985 23574 21456 24330 22132 16570 16901 17558 19811 17508 13962 15752 18948 22381 21103 18182 15607 22026 16358 20760 11481 17664 12344 18626 12528 13741 15790 15456 19247 15457 13727 12909 12925 15064 20320 11610 19576 17381 0 3 17572 20682 19850 18697 20704 20010 18318 20954 20371 20593 16456 19735 PC 40:2 18259 22570 25309 39959 24014 27428 26715 20340 28861 18208 27133 23903 19481 20408 24170 18189 23996 18958 28982 32683 27629 27973 10934 13156 12015 13242 8533 10162 10342 9418 7664 8032 9965 11601 14521 9139 9837 7393 8189 13997 13994 8690 12088 11777 133 51 14499 15412 13397 14445 17031 14314 12469 13517 12988 12767 10727 12477 PC 40:3 47857 54686 56562 82517 58172 63259 59293 49064 67919 52720 70219 40050 43846 32997 53459 36614 43509 39430 57772 65968 61995 65348 32792 35681 35752 45768 25152 23479 26568 31454 24002 25099 30309 39981 41097 23768 27050 21157 27075 37435 32126 29761 32200 34386 9 37 38251 36848 36438 37809 40499 34715 35753 37525 36036 32267 31475 36847 PC 40:4 227642 229402 273838 270462 263896 246058 259245 233926 291340 272283 263632 152807 174777 140303 215673 147416 141494 164975 198022 233998 203168 195075 261472 238926 249411 247550 235559 187544 229092 233706 242206 187534 192149 234608 243398 170358 185377 153014 194253 229544 182121 208235 215538 215040 799 119 233236 215803 207071 212335 259018 222252 220149 228665 221090 216181 186222 212881 PC 40:5 934356 840349 942435 895472 1034639 831870 1004562 785427 958504 806673 903048 524541 677785 501347 665622 564643 463094 519146 750315 813707 833882 789639 1137110 1222956 1054360 1101889 1187665 1112311 966183 1012455 1119379 949794 1080126 837063 895650 892423 862707 1027530 978262 1207650 881971 860270 1016776 856616 2416 328 1047091 883893 1028089 950999 963694 945273 1008063 925224 971430 948914 826144 1026764 PC 40:6 6231791 5415302 3481999 4843989 4436216 4747814 5142943 4186927 4172347 3768819 4074225 1699719 3694142 2329497 3252620 2779694 2234236 2476374 3584783 4132047 3240507 3335914 6562583 4939978 5347501 5595080 5115390 5290011 4120410 5640824 4895533 4757075 4393896 4130383 4306159 4809282 4969815 5434421 4596259 4783872 5113099 3992556 4466599 5130484 9723 714 5382485 5127655 5528787 5748128 4544177 4816150 4669598 4851906 4906025 4584259 4431020 4628655 PC 40:7 3620541 3532515 2909535 2383657 3437463 2543675 4170970 3439644 3507472 3000037 3451207 3189519 3077182 4110807 3413609 2796379 2807673 3450442 3785091 3252910 3487634 2732756 2928768 3441339 3552208 3937931 3822508 3467601 3262909 3798423 2778933 3254349 3569859 3605997 3519231 3439632 4050694 3672351 3439571 3105964 4404783 3056962 3790993 3602695 1388 443 3880909 3346531 3771270 3312240 4195994 3855339 3309075 3786998 3688590 3748911 3037339 3150341 PC 40:8 873624 840991 762096 707548 743410 751298 697240 705709 791286 781694 802606 802536 693223 943828 777130 728587 553763 614808 691311 764254 736199 642399 2252022 1827554 2309274 1781915 2006506 2773915 1995981 2002415 1353737 1528519 1961140 1191333 1310855 1938907 1282406 1415969 1395744 1242058 1828398 1035956 1266374 1251438 216 107 1397933 1359363 1641952 1460673 1642576 1301930 1179942 1280275 1231798 1361532 1316747 1305650 PC 15:0/18:1(d7) 2199388 2407169 2651408 2086297 2028669 2011248 2126109 2627024 1800028 1736038 1968766 2401572 2463224 3277295 2890080 2171420 2861436 3224295 2362260 2593906 2181261 2292381 1550541 1815051 1972124 1755177 1343944 1344513 2053884 1663862 1614616 1428013 1196647 1984607 1884394 1424246 1578014 1579901 2977558 1825647 2162148 2161471 2285580 2123651 50 65 4587 6967 4436 6143 3865 4526 4762 7036 5529 4501 5208 5576 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name SM 18:1(d9) SM 18:1/16:0 SM 18:1/16:1 SM 18:1/16:2 SM 18:1/18:0 SM 18:1/18:1 SM 18:1/18:2 SM 18:1/20:0 SM 18:1/20:1 SM 18:1/20:2 SM 18:1/22:0 SM 18:1/22:1 SM 18:1/22:2 SM 18:1/22:3 SM 18:1/22:4 SM 18:1/22:5 SM 18:1/22:6 SM 18:1/24:0 SM 18:1/24:1 SM 18:1/24:2 SM 18:1/26:1 SM d18:0/16:0 SM d18:0/18:0 SM d18:0/20:0 SM d18:0/22:0 SM d18:0/24:0 Cer d18:0/C16:0 Cer d18:0/C18:0 Cer d18:0/C20:0 Cer d18:0/C22:0 Cer d18:0/C24:0 Cer d18:0/C24:1 Cer d18:0/C24:2 Cer d18:1/C12:0 Cer d18:1/C16:0 Cer d18:1/C16:1 Cer d18:1/C18:0 Cer d18:1/C18:1 Cer d18:1/C20:0 Cer d18:1/C20:1 Cer d18:1/C20:2 Cer d18:1/C22:0 Cer d18:1/C22:1 Cer d18:1/C22:2 Cer d18:1/C22:3 Cer d18:1/C22:4 Cer d18:1/C22:5 Cer d18:1/C22:6 Cer d18:1/C24:0 Cer d18:1/C24:1 Cer d18:1/C24:2 Cer d18:1/C26:0 Cer d18:2/C20:0 Cer d18:2/C22:0 Cer d18:2/C24:1 Cer d18:2/C24:2 PC 30:0 PC 30:1 PC 30:2 PC 32:0 PC 32:1 PC 32:2 PC 34:0 PC 34:1 PC 34:2 PC 34:3 PC 34:4 PC 34:5 PC 36:0 PC 36:1 PC 36:2 PC 36:3 PC 36:4 PC 36:5 PC 36:6 PC 38:0 PC 38:1 PC 38:2 PC 38:3 PC 38:4 PC 38:5 PC 38:6 PC 38:7 PC 40:0 PC 40:1 PC 40:2 PC 40:3 PC 40:4 PC 40:5 PC 40:6 PC 40:7 PC 40:8 PC 15:0/18:1(d7) METABOLITES_END #END