#METABOLOMICS WORKBENCH gangliulab_20241112_070356 DATATRACK_ID:5364 STUDY_ID:ST003580 ANALYSIS_ID:AN005880 PROJECT_ID:PR002210 VERSION 1 CREATED_ON November 12, 2024, 1:01 pm #PROJECT PR:PROJECT_TITLE Metabolomic profiling of normal and fibrotic mouse lungs PR:PROJECT_TYPE MS quantitative analysis PR:PROJECT_SUMMARY Idiopathic pulmonary fibrosis (IPF) is a devastating interstitial lung disease PR:PROJECT_SUMMARY with unclear etiology and limited efficacious treatments. Dysregulated cellular PR:PROJECT_SUMMARY metabolism has been shown to participate in several pathologic processes, PR:PROJECT_SUMMARY however, its role in the pathogenesis of pulmonary fibrosis remains largely PR:PROJECT_SUMMARY unknown. In this study, we used mouse model of bleomycin-induced lung fibrosis PR:PROJECT_SUMMARY and global metabolomics to examine the metabolites differences in control mouse PR:PROJECT_SUMMARY lungs and fibrotic mouse lungs. This metabolomic profiling provides further PR:PROJECT_SUMMARY insights into the pathogenesis of pulmonary injury and fibrosis. PR:INSTITUTE University of Alabama, Birmingham PR:DEPARTMENT Medicine PR:LABORATORY Gang Liu Laboratory PR:LAST_NAME Cui PR:FIRST_NAME Huachun PR:ADDRESS BMR2 274, 901 19th St S, Birmingham, AL 35294 PR:EMAIL hcui@uab.edu PR:PHONE 205-975-8931 #STUDY ST:STUDY_TITLE Metabolomic profiling of normal and fibrotic mouse lungs ST:STUDY_TYPE MS quantitative analysis ST:STUDY_SUMMARY C57BL/6 wild-type (8-10-week old) mice were i.t. injected with saline or ST:STUDY_SUMMARY bleomycin. 1 to 4 weeks after injection, bronchoalveolar lavage fluid (BALF) was ST:STUDY_SUMMARY collected with a saline solution. The BALFs samples were processed for ST:STUDY_SUMMARY untargeted metabolomics. ST:INSTITUTE University of Alabama, Birmingham ST:DEPARTMENT Medicine ST:LABORATORY Gang Liu Laboratory ST:LAST_NAME Cui ST:FIRST_NAME Huachun ST:ADDRESS BMR2 274, 901 19th St S, Birmingham, AL 35294 ST:EMAIL hcui@uab.edu ST:PHONE 205-975-8931 ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 24 ST:NUM_MALES 24 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN C57BL/6 SU:AGE_OR_AGE_RANGE 8-10 weeks SU:GENDER Male #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 UABI-00789 BALF-Control-1 Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline) SUBJECT_SAMPLE_FACTORS UABI-00790 BALF-Control-2 Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline) SUBJECT_SAMPLE_FACTORS UABI-00791 BALF-Control-3 Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline) SUBJECT_SAMPLE_FACTORS UABI-00792 BALF-Control-4 Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline) SUBJECT_SAMPLE_FACTORS UABI-00793 BALF-Control-5 Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline) SUBJECT_SAMPLE_FACTORS UABI-00794 BALF-Control-6 Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline) SUBJECT_SAMPLE_FACTORS UABI-00795 BALF-BLM-1w-1 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week SUBJECT_SAMPLE_FACTORS UABI-00796 BALF-BLM-1w-2 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week SUBJECT_SAMPLE_FACTORS UABI-00797 BALF-BLM-1w-3 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week SUBJECT_SAMPLE_FACTORS UABI-00798 BALF-BLM-1w-4 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week SUBJECT_SAMPLE_FACTORS UABI-00799 BALF-BLM-1w-5 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week SUBJECT_SAMPLE_FACTORS UABI-00800 BALF-BLM-1w-6 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week SUBJECT_SAMPLE_FACTORS UABI-00801 BALF-BLM-2w-1 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week SUBJECT_SAMPLE_FACTORS UABI-00802 BALF-BLM-2w-2 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week SUBJECT_SAMPLE_FACTORS UABI-00803 BALF-BLM-2w-3 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week SUBJECT_SAMPLE_FACTORS UABI-00804 BALF-BLM-2w-4 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week SUBJECT_SAMPLE_FACTORS UABI-00805 BALF-BLM-2w-5 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week SUBJECT_SAMPLE_FACTORS UABI-00806 BALF-BLM-2w-6 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week SUBJECT_SAMPLE_FACTORS UABI-00807 BALF-BLM-4w-1 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week SUBJECT_SAMPLE_FACTORS UABI-00808 BALF-BLM-4w-2 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week SUBJECT_SAMPLE_FACTORS UABI-00809 BALF-BLM-4w-3 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week SUBJECT_SAMPLE_FACTORS UABI-00810 BALF-BLM-4w-4 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week SUBJECT_SAMPLE_FACTORS UABI-00811 BALF-BLM-4w-5 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week SUBJECT_SAMPLE_FACTORS UABI-00812 BALF-BLM-4w-6 Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week #COLLECTION CO:COLLECTION_SUMMARY Mouse bronchoalveolar lavage fluid (BALF) was collected with 1.2 mL saline CO:SAMPLE_TYPE Lung CO:COLLECTION_METHOD bronchoalveolar lavage CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY Bronchoalveolar lavage fluids were collected from saline or bleomycin injured TR:TREATMENT_SUMMARY mouse lungs #SAMPLEPREP SP:SAMPLEPREP_SUMMARY BALFs were collected with 1.2 mL saline. Samples were centrifuged at 500 x g to SP:SAMPLEPREP_SUMMARY deplete cells and debris, flash frozen and stored at -80°C until processed. SP:SAMPLEPREP_SUMMARY Samples were prepared using the automated MicroLab STAR® system from Hamilton SP:SAMPLEPREP_SUMMARY Company. Several recovery standards were added prior to the first step in the SP:SAMPLEPREP_SUMMARY extraction process for QC purposes. To remove protein, dissociate small SP:SAMPLEPREP_SUMMARY molecules bound to protein or trapped in the precipitated protein matrix, and to SP:SAMPLEPREP_SUMMARY recover chemically diverse metabolites, proteins were precipitated with methanol SP:SAMPLEPREP_SUMMARY under vigorous shaking for 2 min (Glen Mills GenoGrinder 2000) followed by SP:SAMPLEPREP_SUMMARY centrifugation. The resulting extract was divided into five fractions: two for SP:SAMPLEPREP_SUMMARY analysis by two separate reverse phase (RP)/UPLC-MS/MS methods with positive ion SP:SAMPLEPREP_SUMMARY mode electrospray ionization (ESI), one for analysis by RP/UPLC-MS/MS with SP:SAMPLEPREP_SUMMARY negative ion mode ESI, one for analysis by HILIC/UPLC-MS/MS with negative ion SP:SAMPLEPREP_SUMMARY mode ESI, and one sample was reserved for backup. Samples were placed briefly on SP:SAMPLEPREP_SUMMARY a TurboVap® (Zymark) to remove the organic solvent. The sample extracts were SP:SAMPLEPREP_SUMMARY stored overnight under nitrogen before preparation for analysis. SP:PROCESSING_STORAGE_CONDITIONS -80℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Low pH Lipophilic (LC/MS Pos late) CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters Acquity BEH C18 (100 x 2mm, 1.7μm) CH:SOLVENT_A 100% water; 0.1% formic acid; 0.05% PFPA, pH ~2.5 CH:SOLVENT_B 50% methanol/50% acetonitrile; 0.1% formic acid; 0.05% PFPA, pH ~2.5 CH:FLOW_GRADIENT Linear gradient from 40% B to 99.5% B over 1.0 minute, hold 99.5% B for 2.4 CH:FLOW_GRADIENT minutes. CH:FLOW_RATE 0.60 mL/min CH:COLUMN_TEMPERATURE 40-50 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Metabolon (LC/MS Pos late) #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak Area MS_METABOLITE_DATA_START Samples BALF-Control-1 BALF-Control-2 BALF-Control-3 BALF-Control-4 BALF-Control-5 BALF-Control-6 BALF-BLM-1w-1 BALF-BLM-1w-2 BALF-BLM-1w-3 BALF-BLM-1w-4 BALF-BLM-1w-5 BALF-BLM-1w-6 BALF-BLM-2w-1 BALF-BLM-2w-2 BALF-BLM-2w-3 BALF-BLM-2w-4 BALF-BLM-2w-5 BALF-BLM-2w-6 BALF-BLM-4w-1 BALF-BLM-4w-2 BALF-BLM-4w-3 BALF-BLM-4w-4 BALF-BLM-4w-5 BALF-BLM-4w-6 Factors Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline) Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline) Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline) Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline) Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline) Sample source:BALF | Genotype:Wild-type | Treatment:Control (saline) Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 1 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 2 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week Sample source:BALF | Genotype:Wild-type | Treatment:Bleomycin 4 week cholesterol 7888849 8083625 8557783 7655807 6434857 9214988 13695889 7001745 25995333 17490520 21532475 15319002 28199918 25108699 25987913 33761203 38488933 39091098 38716416 32387212 36882259 17401698 38785693 26952351 sphinganine 41932 126447 141494 157066 145290 148770 255632 137769 258782 220076 149191 93200 170347 172420 185214 115347 89339 280059 261772 229799 335169 192071 181517 116677 retinol (Vitamin A) 122876 242742 164112 148654 118123 245454 136881 210910 224004 128599 343466 133069 115887 92191 146824 bilirubin (Z,Z) 971708 1268459 1487000 1503326 1404346 1142896 1681024 1876430 824429 1676563 1451038 1767653 416467 409380 343122 154065 968564 98777 alpha-tocopherol 873272 634630 939276 749824 806012 738596 1897700 1776790 2928549 2325686 2451319 1731639 3105714 2645546 2170091 3051703 2892670 3464212 2421681 2754910 2547017 1235999 3595424 2020961 linoleamide (18:2n6) 208496 337855 585429 909341 4930485 5652712 2667879 686366 2283975 2088735 1160183 1302961 3604170 2142631 510328 1027355 523128 1486985 1518708 644270 380938 246274 204402 439639 N-palmitoyl-sphingosine (d18:1/16:0) 1745071 2095637 1906081 1783776 1626407 1977839 3482836 2760410 4971968 3652550 4466500 3773746 7124880 6465837 5616931 7967516 8120853 8605958 9212492 7700938 9771926 5140073 15020233 5769299 1-palmitoyl-2-linoleoyl-GPC (16:0/18:2) 299961999 306950958 290092976 274272567 250270999 315820414 441022658 366389816 591822318 482079570 562055693 465235281 387790127 420090275 410910249 441360682 474355613 454836214 424558088 468394593 475622338 436792996 453342703 463733568 stearoyl sphingomyelin (d18:1/18:0) 365213 195252 422842 1181297 785213 1235096 929374 793958 977343 1106137 1095008 1519152 1033731 368271 516204 851793 1-palmitoyl-2-oleoyl-GPC (16:0/18:1) 233152180 208510505 240006457 199840263 191427610 236911543 329104043 234773567 453922133 361598839 402472033 310440515 297957410 297031475 338534616 288337067 394757093 363763956 356164792 323339853 317579036 268207625 331079573 286969771 N-stearoyl-sphingosine (d18:1/18:0)* 110831 62804 156872 86842 175775 162965 125462 149273 102424 191722 314866 258854 185159 101661 170228 119845 280024 64592 1,2-dipalmitoyl-GPC (16:0/16:0) 1685593662 1451528419 1787822762 1456533893 1356602489 1734329228 1636969818 1266824994 2507916475 1868705787 2229071259 1733905391 1822022983 1812376864 2109050350 1939791273 2237358572 2189573776 2483253623 2027692585 2030437805 2049965259 1982512138 2140492784 1-myristoyl-2-palmitoyl-GPC (14:0/16:0) 284678510 255997408 314969269 279678129 246800658 292706627 222550724 211121071 323689534 287905522 335024372 245062811 434208832 416091370 494617036 434206654 399066692 500125974 624837354 558850519 540544679 487012233 529428336 554445879 palmitoylcarnitine (C16) 282524 607080 539420 401097 293502 433962 2515634 1101912 3800674 2619783 2393130 2402320 3692824 2409330 2450290 3601035 6251992 6131072 3203302 2519641 4193033 1532308 3263499 1959727 hexanoylcarnitine (C6) 169177 105872 37866 172753 143751 207892 183738 170316 135248 93544 54564 126907 47524 105760 276852 119689 77536 97563 48289 162906 108754 octanoylcarnitine (C8) 152948 124190 48895 51004 105814 210602 150202 297825 175804 223287 194291 118302 130521 179533 155990 250477 336527 215761 166827 148439 145531 227609 202822 decanoylcarnitine (C10) 83346 79758 81985 51739 51625 243042 129401 338088 267986 220128 236431 218609 144205 249907 175151 363886 583904 362271 235273 331410 237244 196742 253986 1-palmitoyl-GPC (16:0) 7547977 13628582 6789047 7391395 6912046 7967211 50022072 24072186 73422910 65045480 76811034 52443898 94761359 78357874 59535613 119819899 168077946 94116199 27382553 27945716 40573511 14460294 53907188 18111236 campesterol 73285 146831 68403 250621 128284 190377 278255 414035 331077 333623 246042 266133 65167 388757 153388 myristoylcarnitine (C14) 1273287 663045 2356200 1511291 1038881 1423201 2599627 1471255 1818241 2254713 3857700 4894483 3002681 2071667 3701051 1181293 1873183 1713591 1-stearoyl-GPC (18:0) 1875527 3549110 1943634 2595019 1844221 2213745 13370761 6770070 17478367 18372746 21184894 13903528 20511320 18682816 12377800 23884464 51022974 19885910 5735158 5440675 9314905 3540958 12280901 3143427 1-oleoyl-GPC (18:1) 714343 1260462 457032 472737 586619 757372 4077044 2517757 6766897 6541005 7116812 4834314 13963598 10358444 10104521 14850972 15733031 9822091 2354313 2418542 3510135 1168122 5045795 1228108 heme 624938 567993 107152 112746 160403 99236 170936 76811 278454 358577 85172 250127 104187 288707 130498 71495 53262 117157 40370 stearoylcarnitine (C18) 78148 90165 83588 228996 146208 473431 352545 426866 299516 412139 272448 260485 459151 1003063 544331 252126 174775 310738 173505 298942 204917 laurylcarnitine (C12) 121639 164928 176825 103335 103997 510158 282994 678658 479840 407709 439918 729860 496274 577935 559800 957924 1431824 969328 725242 1175548 516359 570022 686595 1-linoleoyl-GPC (18:2) 1667118 2346894 960041 930873 905227 1467652 11130774 7831078 21113370 18927492 22829927 13791408 23375501 22632576 17835198 33424240 38891459 19491490 4753826 4155691 6237413 2847263 9386542 2829584 oleoylcarnitine (C18:1) 116553 314716 327119 181182 109171 239933 2057223 963103 3566775 2825502 2906381 2534635 3481578 2270442 2430842 4620471 9768994 5925587 2317962 1580621 2452982 989205 2206492 1159210 1-palmitoleoyl-GPC (16:1)* 1069001 1063320 455759 439432 442032 719178 6219101 2599298 10976461 8786202 10202561 7325241 23600852 15771571 15331882 24279082 21666880 24555868 6760030 5303409 7645434 1500567 9898344 3020308 1-arachidonoyl-GPC (20:4n6)* 290111 495644 74222.7 107338 138132.5 223944.2 2481055 1704384 4243802 3941672 4680411 3108001 4947977 4036383 3406091 6470694 8855458 4887993 833448.3 844643.7 1466274 406531.3 2200304 339496.1 1-stearoyl-2-arachidonoyl-GPC (18:0/20:4) 6170553 10611840 5106507 7616447 7865996 4776435 37811811 23510267 35371745 54153651 38875433 29070771 28781318 28567460 16639047 23031130 32209028 37797152 15120366 28050423 26653826 11059017 37898330 12820236 bilirubin (E,E)* 111363 208827 264761 311495 222014 164432 240797 212573 254205 268683 269598 140661 palmitoyl sphingomyelin (d18:1/16:0) 7386914 8641054 7533323 7433048 7162045 8320894 24918100 15673294 34381227 28043832 32096281 28687992 29043646 33095900 29279602 38670156 56857238 33026564 23124741 20505195 23599492 12805467 33258115 15949730 4-cholesten-3-one 205467 222142 253991 170744 226192 158970 177232 178883 248235 266739 249820 418148 333292 343296 441036 457652 479400 546594 569062 632155 356676 503721 423220 cis-4-decenoylcarnitine (C10:1) 114466 47742 30677 289777 168059 436884 325794 309535 311474 184945 158473 238512 151413 346851 583634 300325 228856 267651 163195 239014 291496 1-lignoceroyl-GPC (24:0) 118463 50376 74552 406913 332241 142352 397498 218616 79080 310418 348842 549300 282205 444143 557443 442001 228859 1-(1-enyl-palmitoyl)-GPC (P-16:0)* 78238 77919 62308 169935 152644 87125 178278 235107 212421 57954 93471 137106 118345 oleoyl-linoleoyl-glycerol (18:1/18:2) [2] 138152 109558 115988 189617 123432 314837 272665 309234 172130 207723 172504 170454 630325 298436 169352 270880 169837 351686 193642 369332 230265 linoleoylcarnitine (C18:2)* 202495 133404 85530 88671 1238424 750792 2316393 1597277 1768032 1643316 1608579 1162265 1161007 2314466 5364943 3035920 1053365 656919 1257466 513033 1081414 579489 sphingomyelin (d18:1/14:0, d16:1/16:0)* 206532 118003 120104 292898 131900 77890 407683 389127 281542 284758 484445 113846 315429 316831 581422 sphingomyelin (d18:2/16:0, d18:1/16:1)* 918358 1725481 766905 1407396 1147676 1115009 7836821 3859769 8427905 9590003 7829660 6444175 11150731 10827132 6109405 10773312 14444694 14856000 6361306 9242699 8693923 2325045 15022591 4208422 1-linolenoyl-GPC (18:3)* 118117 103325 296818 219132 291712 154883 553072 337936 394786 602617 469337 467510 111895 152512 187784 281752 myristoleoylcarnitine (C14:1)* 176492 336109 314097 224836 117199 225691 2058561 1033066 3386699 2393319 2215505 2370056 3842471 2312107 2838540 3510646 6199553 6774049 2367301 1798411 3309220 1161520 2041601 1329877 sphingomyelin (d18:1/20:0, d16:1/22:0)* 417453 60080 194676 245516 818990 375913 386394 961196 468572 452451 623196 516007 312489 552206 705303 321375 323269 499601 sphingomyelin (d18:1/22:1, d18:2/22:0, d16:1/24:1)* 621649 326130 375800 151220 1971938 669490 736180 2314962 1744373 744463 2448480 1947794 1367761 1265813 2924986 411046 1043833 1430829 2630161 376797 lignoceroyl sphingomyelin (d18:1/24:0) 2220753 1677274 1506807 2713995 1903071 3906697 2584424 2771271 277132 4228764 3774391 3766282 3950374 sphingomyelin (d17:1/16:0, d18:1/15:0, d16:1/17:0)* 71043 338573 236859 271902 97639 748949 475895 562558 1102680 946813 716101 1977718 1645590 473782 1475689 1867758 2299638 880507 1272661 1278166 285156 2179677 425627 1,2-dilinoleoyl-GPC (18:2/18:2) 4700638 3705300 1110684 3125612 1914812 4030341 7712607 7652714 3807764 11301579 6368941 7157678 8240343 8993636 5216883 7978664 6623548 10433307 10316647 13806204 12791814 8386331 13598312 9570260 1-stearoyl-2-oleoyl-GPC (18:0/18:1) 2509730 3853598 1082818 3275129 3023364 1949446 8372604 5144139 4237048 11573759 9894790 6776414 12738401 11044020 3895484 8716253 10311072 13953455 6030145 8639064 9134519 2318619 13527241 3951148 1-palmitoyl-2-arachidonoyl-GPC (16:0/20:4n6) 44459696 47209539 37322526 33427964 33059903 44735508 112935918 91239784 147740912 160598094 118807959 97444820 102049902 95137561 79133300 87878441 104483264 151816074 84544512 135512784 105371514 77232223 145061250 72264257 1-palmitoyl-2-docosahexaenoyl-GPC (16:0/22:6) 99898580 115893498 67953420 106212945 91466399 89440409 198694807 146492927 236591471 219134594 193798768 140757570 190655289 187328667 139000642 139951464 147191414 279829963 193705173 265967561 240920184 195629825 244896281 201743483 1-stearoyl-2-docosahexaenoyl-GPC (18:0/22:6) 10205260 12857300 9958691 10584940 9819617 10640515 38544688 22914675 43713486 46021650 43908223 31274498 29910993 26971388 21849528 24499223 34154634 34321210 23590475 32820813 32318545 17486217 32348183 17460116 1-palmitoyl-2-stearoyl-GPC (16:0/18:0) 24298721 35352199 35019594 32299957 28000021 72475976 46456928 28331887 102082515 84461050 59009740 62640085 70294871 13867601 50925012 55024236 90928755 57255372 95422331 99984779 24470481 95797051 46977010 palmitoyl dihydrosphingomyelin (d18:0/16:0)* 127348 482986 358407 326291 1873785 951454 1958284 2246004 2235138 1798618 2655380 2737531 1684215 2642639 3554119 3093598 1359284 1606439 1854040 472774 3059274 795418 sphingomyelin (d18:2/24:1, d18:1/24:2)* 747225 2444694 620896 1739622 1756580 1038237 8477104 4826436 4382680 11239011 7663005 6581230 12229466 12252498 3349832 8666761 14517209 15033791 6769567 8493754 9173876 1928446 15230624 3031568 1-stearoyl-2-arachidonoyl-GPE (18:0/20:4) 1579510 3039146 2292717 2431549 1523789 3824712 2784269 1359767 5448581 1888063 2146705 4284367 4381763 2012455 1971759 7039583 2747356 6512802 6047340 1626486 6248599 940927 1-stearoyl-2-linoleoyl-GPC (18:0/18:2)* 14190672 21758816 14717843 14318274 14490431 16969928 43888880 30197360 63311418 54691928 52797755 44653887 45680715 53861014 45002638 59166602 69565429 39165352 28952700 26801545 28500126 17163749 47138512 21682418 1-oleoyl-2-linoleoyl-GPC (18:1/18:2)* 793667 4861602 13015798 3098608 3193509 13722676 9847315 11077901 11882324 21979523 30879446 12186233 16203378 16875153 37322173 46760923 10898830 10698659 10685285 11676442 7381904 13984320 26810985 1-palmitoyl-2-palmitoleoyl-GPC (16:0/16:1)* 843857573 794761740 959773511 860048316 765268299 914351593 1018274040 758727062 1447250148 1105066305 1312465106 1035417228 1135304203 1050430607 1214817009 1089760602 1188559609 1385784385 1354079301 1334460058 1218753955 1162950879 1161058504 1312118846 1-palmitoyl-2-arachidonoyl-GPE (16:0/20:4)* 5922907 10078953 9733727 8676544 5585423 12736614 9302028 3303794 14534016 9710363 6756373 15321960 14416867 4504478 9184589 8647619 20207815 9052313 18506306 16720605 7221467 16427160 9256795 1-palmitoyl-2-docosahexaenoyl-GPE (16:0/22:6)* 14172119 9733965 11521633 9029630 9467892 15523219 15400077 11685854 19242137 11852318 21702674 17183898 14295808 12868093 17206264 18314806 21775547 15774011 18988520 12713002 14155264 18974770 12060074 18738154 1-(1-enyl-palmitoyl)-2-arachidonoyl-GPE (P-16:0/20:4)* 3036803 10892852 9550098 9705274 2617102 14680988 10065659 2844166 20241668 4881561 4417840 22658861 18190728 3210817 6101679 3832502 30287290 5411768 27375710 24954023 3957036 30181925 4650408 1-(1-enyl-palmitoyl)-2-oleoyl-GPE (P-16:0/18:1)* 2180353 1804091 1839968 2150342 1488420 83431 2925028 418654 600967 2623201 2520591 989525 226639 3789034 2924001 2630610 3130669 348059 1-(1-enyl-palmitoyl)-2-oleoyl-GPC (P-16:0/18:1)* 589516 318044 424958 910489 643232 1366686 449507 401942 1348076 1328184 516386 754735 1527092 177315 1187676 942291 1027896 N-palmitoyl-sphinganine (d18:0/16:0) 82613 110935 104454 87687 59008 106402 398027 342905 495673 436449 563889 397886 783101 774236 700681 1016092 1017565 993588 1379033 1137297 1550318 609321 2480212 793085 palmitoyl-linoleoyl-glycerol (16:0/18:2) [1]* 596651 512746 295702 238826 242736 451132 1236788 760243 1868527 1350511 1583703 1056124 634376 655524 595550 1009468 1038801 892254 614347 478760 663251 577668 696988 728306 palmitoyl-linoleoyl-glycerol (16:0/18:2) [2]* 2231096 2318482 3064269 2168594 1257759 2398029 2375279 1661067 3403313 2822250 2967870 2060729 1805690 1624540 1635558 2203793 1856455 2111274 2122180 1822544 2163564 2766249 1689038 2756241 1-(1-enyl-palmitoyl)-2-linoleoyl-GPE (P-16:0/18:2)* 908716 1467491 1446944 1342625 352991 1258174 810244 1481912 773937 385584 1211897 1413662 187716 1042771 1548602 169496 1332641 1324846 288430 1407461 1298496 1-oleoyl-2-docosahexaenoyl-GPC (18:1/22:6)* 1140819 1741400 426441 1025776 810546 1287951 4663436 3184422 5234877 5777400 5109003 3755842 5976752 5975318 4085837 5405768 6130823 6391102 4235405 4966360 4912683 2937036 6639483 2839778 1-linoleoyl-2-arachidonoyl-GPC (18:2/20:4n6)* 537116 1151346 921461 921300 3364680 3017158 5192288 2789922 2022246 3231143 3762243 1905598 1819993 4108109 4838867 4751586 5652554 1-myristoyl-2-arachidonoyl-GPC (14:0/20:4)* 1313167 1050606 889948 1051383 951731 940597 1336093 1281644 801437 1737040 1677199 1385478 2319709 1830516 1862172 1728701 1542988 3384970 4721588 4225387 4740578 3273641 4597016 2974704 1-(1-enyl-palmitoyl)-2-palmitoleoyl-GPC (P-16:0/16:1)* 1813362 2623935 1770245 2529955 2039879 2026881 4025807 2769328 3922410 5111356 4066514 2756535 6394847 5250428 3556556 4285904 4840246 7900404 5365519 8451928 7188586 3664904 6735309 4408122 1-(1-enyl-palmitoyl)-2-palmitoyl-GPC (P-16:0/16:0)* 14672995 19396214 14133807 19099899 16370765 13330035 24657012 18142603 24743196 34471859 25074978 15986385 37239003 30808223 20993082 24435850 27542670 50096616 37578698 54293724 48802102 24181749 47026685 31795009 palmitoylcholine 104632 153421 81392 102509 397160 183692 553429 265184 314076 241046 267447 360408 288197 287615 486796 342639 423988 305469 331749 188324 309332 164236 glycosyl-N-palmitoyl-sphingosine (d18:1/16:0) 232409 247125 264370 224613 146577 271373 1316028 833820 2254755 1925725 1792074 1529563 2387037 2448950 1906720 2924281 4115010 3030988 1895126 1588923 2315917 581204 3635938 1007305 palmitoleoylcarnitine (C16:1)* 67005 248792 198971 103875 155497 1482039 603291 2265672 1542202 1448278 1491745 2482255 1538652 1750834 2480031 4398983 4756868 1503679 1295017 2162405 818060 1511786 881514 palmitoyl-oleoyl-glycerol (16:0/18:1) [2]* 236121 149953 305031 151798 239673 220838 92764 330146 242415 318659 142677 151369 84405 135412 183161 212532 267037 203290 161352 211601 231949 136524 330418 palmitoyl-arachidonoyl-glycerol (16:0/20:4) [1]* 301899 247873 147962 130361 158256 735414 415096 1165070 941186 992437 562949 306925 319393 380607 376100 438041 468795 398970 246097 240443 319518 310873 432863 linoleoyl-docosahexaenoyl-glycerol (18:2/22:6) [2]* 243929 80434 188986 144444 143129 144188 303307 214337 394852 diacylglycerol (14:0/18:1, 16:0/16:1) [2]* 87307 75504 90844 116491 142954 64213 42136 62967 86086 92089 176059 92222 oleoyl-arachidonoyl-glycerol (18:1/20:4) [2]* 618828 569309 953809 645904 341388 673783 620568 310324 855565 549851 635363 430413 416557 356336 450799 440968 370684 534296 571607 465022 573278 774512 596799 878554 linoleoyl-linoleoyl-glycerol (18:2/18:2) [2]* 59401 93747 104918 62732 638759 67833 58250 stearoyl-arachidonoyl-glycerol (18:0/20:4) [1]* 231677 64096 417108 274317 306189 250784 92965 147776 181160 232608 165882 143728 155460 111341 N-palmitoyl-sphingadienine (d18:2/16:0)* 193448 290816 219808 174490 242797 228913 634225 479554 759119 668260 689569 571666 1292600 1028561 827635 1266892 1174816 1242760 955100 989488 1331729 441589 2448017 581273 sphingadienine 55009 53392 57332 52649 68254 77859 68071 90604 68337 70642 56886 90396 64943 79647 43602 110672 145777 130174 141726 88219 82717 100181 ceramide (d18:2/24:1, d18:1/24:2)* 282333 407101 323771 237997 221089 333553 1380954 1112155 2060197 1641305 1984234 1695546 2951955 3099616 2406681 4104654 4488559 3180985 2892228 2232681 3386480 1200644 6030867 1523174 glycosyl ceramide (d18:2/24:1, d18:1/24:2)* 421337 148333 472979 482140 489192 398528 548201 649992 487123 739826 1228530 831022 591806 578640 824614 1176244 360659 sphingomyelin (d18:2/24:2)* 118271 633603 369468 472402 824340 694886 542923 891889 1370258 413947 991517 1196857 1087162 273259 590444 669642 1225185 lignoceroylcarnitine (C24)* 76322 54480 50375 56043 195691 82192 297299 217928 193040 177207 134321 103252 111341 152479 212196 289458 222012 214143 315517 165032 204922 180708 ximenoylcarnitine (C26:1)* 80953 124594 77367 104122 79880 63842 104931 95741 133620 164080 130122 81187 134979 93894 83945 arachidonoylcarnitine (C20:4) 73560 58251 28724 776165 450155 1945816 1561136 1535371 1150141 1905547 1102991 1114957 1816859 3292075 3725716 656932 561220 918553 302597 831242 349116 nervonoylcarnitine (C24:1)* 96169 48239 153916 97843 87678 99811 68585 78324 62635 129812 236430 126065 91529 91773 122250 96247 72854 5-dodecenoylcarnitine (C12:1) 33978 371668 141629 511029 357447 213863 352541 382103 255837 330607 314069 491540 857966 357990 242081 316177 247701 308792 276439 3-hydroxydecanoylcarnitine 97823 161297 64124 28820 80597 94756 109176 99128 146288 104338 107050 116961 85402 82334 135082 39904 85014 233521 133523 86751 152790 104974 82850 100354 1-palmitoyl-2-oleoyl-glycosyl-GPE (16:0/18:1)** 122676 435431 416080 377569 157693 383887 188757 596748 195025 245903 557217 515100 252627 260583 1128013 469052 760898 624178 155871 716394 278109 1-palmitoyl-2-linoleoyl-glycosyl-GPE (16:0/18:2)** 194651 573168 629775 526618 550866 315975 607200 179346 779799 741869 245119 930721 559930 937015 813688 201538 727007 459657 1-palmitoyl-2-arachidonoyl-glycosyl-GPE (16:0/20:4)** 230836 538313 120537 573911 511367 269028 621942 281486 799389 356728 358418 1117650 747023 376383 320862 155867 1693881 667108 1449161 1217767 441189 1218921 613673 1-palmitoyl-2-docosahexaenoyl-glycosyl-GPE (16:0/22:6)** 499909 940395 494193 804471 799773 596391 1340196 690762 511444 1407439 733606 662556 1830146 1260559 934304 657623 446707 2742953 1344895 2199967 2087379 1039813 1899004 919957 X-23782 29456 76166 25264 176775 233230 432152 374801 315573 219362 421100 358488 391701 374001 395207 567263 230509 266971 338963 143880 356530 151078 X-26108 75919 109674 72404 84716 75259 128968 104171 108402 164902 249471 181290 111254 61805 129357 67745 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG ID PUBCHEM ID cholesterol C00187 5997,6432564,11025495 sphinganine C00836 3126 retinol (Vitamin A) C00473 445354 bilirubin (Z,Z) C00486 5280352 alpha-tocopherol C02477 86472 linoleamide (18:2n6) 6435901 N-palmitoyl-sphingosine (d18:1/16:0) 5283564 1-palmitoyl-2-linoleoyl-GPC (16:0/18:2) 5287971 stearoyl sphingomyelin (d18:1/18:0) C00550 6453725 1-palmitoyl-2-oleoyl-GPC (16:0/18:1) C13875 6436017 N-stearoyl-sphingosine (d18:1/18:0)* 5283565 1,2-dipalmitoyl-GPC (16:0/16:0) D03585 452110 1-myristoyl-2-palmitoyl-GPC (14:0/16:0) 129657 palmitoylcarnitine (C16) C02990 461 hexanoylcarnitine (C6) 6426853 octanoylcarnitine (C8) C02838 123701,11953814 decanoylcarnitine (C10) 10245190 1-palmitoyl-GPC (16:0) C04102 86554 campesterol C01789 173183 myristoylcarnitine (C14) 6426854 1-stearoyl-GPC (18:0) 497300 1-oleoyl-GPC (18:1) C03916 16081932 heme C00032 26945 stearoylcarnitine (C18) 3006797 laurylcarnitine (C12) 168381 1-linoleoyl-GPC (18:2) C04100 11988421 oleoylcarnitine (C18:1) 6441392 1-palmitoleoyl-GPC (16:1)* 24779461 1-arachidonoyl-GPC (20:4n6)* C05208 24779476 1-stearoyl-2-arachidonoyl-GPC (18:0/20:4) 16219824 bilirubin (E,E)* 129320511 palmitoyl sphingomyelin (d18:1/16:0) 9939941 4-cholesten-3-one C00599 91477 cis-4-decenoylcarnitine (C10:1) 57357170 1-lignoceroyl-GPC (24:0) 24779481 1-(1-enyl-palmitoyl)-GPC (P-16:0)* 10917802 oleoyl-linoleoyl-glycerol (18:1/18:2) [2] 71433693 linoleoylcarnitine (C18:2)* 6450015 sphingomyelin (d18:1/14:0, d16:1/16:0)* 11433862 sphingomyelin (d18:2/16:0, d18:1/16:1)* 1-linolenoyl-GPC (18:3)* C04100 myristoleoylcarnitine (C14:1)* 129691961 sphingomyelin (d18:1/20:0, d16:1/22:0)* 44260124 sphingomyelin (d18:1/22:1, d18:2/22:0, d16:1/24:1)* lignoceroyl sphingomyelin (d18:1/24:0) sphingomyelin (d17:1/16:0, d18:1/15:0, d16:1/17:0)* 1,2-dilinoleoyl-GPC (18:2/18:2) 5288075 1-stearoyl-2-oleoyl-GPC (18:0/18:1) 24778825 1-palmitoyl-2-arachidonoyl-GPC (16:0/20:4n6) C05208 10747814 1-palmitoyl-2-docosahexaenoyl-GPC (16:0/22:6) 6441886 1-stearoyl-2-docosahexaenoyl-GPC (18:0/22:6) 24778876 1-palmitoyl-2-stearoyl-GPC (16:0/18:0) C03889 24778686 palmitoyl dihydrosphingomyelin (d18:0/16:0)* 9939965 sphingomyelin (d18:2/24:1, d18:1/24:2)* 85336023 1-stearoyl-2-arachidonoyl-GPE (18:0/20:4) C05210 5289133 1-stearoyl-2-linoleoyl-GPC (18:0/18:2)* 6441487 1-oleoyl-2-linoleoyl-GPC (18:1/18:2)* 24778939 1-palmitoyl-2-palmitoleoyl-GPC (16:0/16:1)* 6443788 1-palmitoyl-2-arachidonoyl-GPE (16:0/20:4)* C05210 9546800 1-palmitoyl-2-docosahexaenoyl-GPE (16:0/22:6)* 9546799 1-(1-enyl-palmitoyl)-2-arachidonoyl-GPE (P-16:0/20:4)* 52925126 1-(1-enyl-palmitoyl)-2-oleoyl-GPE (P-16:0/18:1)* 52925128 1-(1-enyl-palmitoyl)-2-oleoyl-GPC (P-16:0/18:1)* 34779384 N-palmitoyl-sphinganine (d18:0/16:0) 5283572 palmitoyl-linoleoyl-glycerol (16:0/18:2) [1]* 9543695 palmitoyl-linoleoyl-glycerol (16:0/18:2) [2]* 131801744 1-(1-enyl-palmitoyl)-2-linoleoyl-GPE (P-16:0/18:2)* 52925127 1-oleoyl-2-docosahexaenoyl-GPC (18:1/22:6)* 24778955 1-linoleoyl-2-arachidonoyl-GPC (18:2/20:4n6)* C05208 24778979 1-myristoyl-2-arachidonoyl-GPC (14:0/20:4)* 24778634 1-(1-enyl-palmitoyl)-2-palmitoleoyl-GPC (P-16:0/16:1)* 52923882 1-(1-enyl-palmitoyl)-2-palmitoyl-GPC (P-16:0/16:0)* 11146967 palmitoylcholine 151731 glycosyl-N-palmitoyl-sphingosine (d18:1/16:0) palmitoleoylcarnitine (C16:1)* 71464547 palmitoyl-oleoyl-glycerol (16:0/18:1) [2]* C13861 5282283 palmitoyl-arachidonoyl-glycerol (16:0/20:4) [1]* 9543736 linoleoyl-docosahexaenoyl-glycerol (18:2/22:6) [2]* 9543899 diacylglycerol (14:0/18:1, 16:0/16:1) [2]* oleoyl-arachidonoyl-glycerol (18:1/20:4) [2]* 9543786 linoleoyl-linoleoyl-glycerol (18:2/18:2) [2]* 9543729 stearoyl-arachidonoyl-glycerol (18:0/20:4) [1]* C00165 6438587 N-palmitoyl-sphingadienine (d18:2/16:0)* sphingadienine 6449795 ceramide (d18:2/24:1, d18:1/24:2)* glycosyl ceramide (d18:2/24:1, d18:1/24:2)* sphingomyelin (d18:2/24:2)* lignoceroylcarnitine (C24)* ximenoylcarnitine (C26:1)* arachidonoylcarnitine (C20:4) 136212424 nervonoylcarnitine (C24:1)* 5-dodecenoylcarnitine (C12:1) 91825571 3-hydroxydecanoylcarnitine 121454166 1-palmitoyl-2-oleoyl-glycosyl-GPE (16:0/18:1)** 1-palmitoyl-2-linoleoyl-glycosyl-GPE (16:0/18:2)** 1-palmitoyl-2-arachidonoyl-glycosyl-GPE (16:0/20:4)** 1-palmitoyl-2-docosahexaenoyl-glycosyl-GPE (16:0/22:6)** X-23782 X-26108 METABOLITES_END #END