#METABOLOMICS WORKBENCH jravilap_20190115_090858_mwtab.txt DATATRACK_ID:1601 STUDY_ID:ST001125 ANALYSIS_ID:AN001850 PROJECT_ID:PR000754 VERSION 1 CREATED_ON February 4, 2019, 12:14 pm #PROJECT PR:PROJECT_TITLE Bacteroides-derived sphingolipids are critical for maintaining intestinal PR:PROJECT_TITLE homeostasis and symbiosis PR:PROJECT_SUMMARY Sphingolipids are structural membrane components and important eukaryotic PR:PROJECT_SUMMARY signaling molecules. We hypothesized that sphingolipids mediate intestinal PR:PROJECT_SUMMARY health as they were identified as the most upregulated metabolite feature in PR:PROJECT_SUMMARY stool of inflammatory bowel disease (IBD) patients. Commensal Bacteroidetes also PR:PROJECT_SUMMARY produce sphingolipids, but the impact of these metabolites on host pathways is PR:PROJECT_SUMMARY largely uncharacterized. To study Bacteroidetes sphingolipids in intestinal PR:PROJECT_SUMMARY health, we colonized germ-free mice with a sphingolipid-deficient Bacteroides PR:PROJECT_SUMMARY thetaiotaomicron strain. A lack of Bacteroides-derived sphingolipids increased PR:PROJECT_SUMMARY intestinal inflammation, dysregulated innate immunity and altered the host PR:PROJECT_SUMMARY ceramide pool. Using metabolomic analysis, we described the Bacteroides PR:PROJECT_SUMMARY sphingolipid biosynthesis pathway and revealed a greater variety of PR:PROJECT_SUMMARY Bacteroides-derived sphingolipids than previously recognized, including ceramide PR:PROJECT_SUMMARY phosphoinositol and deoxy-sphingolipids. We annotated Bacteroides sphingolipids PR:PROJECT_SUMMARY in an IBD metabolomic dataset, discovering lower abundances in IBD and negative PR:PROJECT_SUMMARY correlations with gut inflammation and host sphingolipid production. These data PR:PROJECT_SUMMARY highlight the role of sphingolipids in maintaining host-bacterial symbiosis and PR:PROJECT_SUMMARY intestinal homeostasis. PR:INSTITUTE Broad Institute of MIT and Harvard PR:LAST_NAME Avila-Pacheco PR:FIRST_NAME Julian PR:ADDRESS 415 Main Street, Cambridge MA PR:EMAIL jravilap@broadinstitute.org PR:PHONE 617-714-8264 PR:FUNDING_SOURCE National Institutes of Health (P30 DK043351 and R01 AT009708) PR:CONTRIBUTORS Eric M. Brown, Xiaobo Ke, Daniel Hitchcock, Timothy D. Arthur, Toru Nakata, PR:CONTRIBUTORS Nadine Fornelos, Cortney Heim, Eric A. Franzosa1,4, Curtis Huttenhower1,4, Henry PR:CONTRIBUTORS J. Haiser3, Glen 6 Dillow3, Daniel B. Graham1, B. Brett Finlay, Aleksandar D. PR:CONTRIBUTORS Kostic, Jeffrey A. Porter, Hera Vlamakis, Sarah Jeanfavre, Julian Avila-Pacheco, PR:CONTRIBUTORS Clary B. Clish, and Ramnik J. Xavier #STUDY ST:STUDY_TITLE WT and ΔSPT cultures of B. thetaiotaomicron and B. ovatus grown BHI liquid ST:STUDY_TITLE media (part I) ST:STUDY_SUMMARY Lipid profiling was applied to WT and ΔSPT cultures of B. thetaiotaomicron and ST:STUDY_SUMMARY B. ovatus grown BHI liquid media revealing a greater variety of ST:STUDY_SUMMARY Bacteroides-derived sphingolipids than previously recognized, including ceramide ST:STUDY_SUMMARY phosphoinositol and deoxy-sphingolipids. ST:INSTITUTE Broad Institute of MIT and Harvard;Harvard School of Public Health; University of Groningen;Novartis Institute for Biomedical Research Inc ST:INSTITUTE Center for the Study of Inflammatory Bowel Disease, University of Groningen and ST:INSTITUTE University Medical Center Groningen, Novartis Institute for Biomedical Research ST:INSTITUTE Inc ST:LAST_NAME Avila-Pacheco ST:FIRST_NAME Julian ST:ADDRESS 415 Main Street ST:EMAIL jravilap@broadinstitute.org ST:PHONE 617-714-8264 ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 8 #SUBJECT SU:SUBJECT_TYPE Bacteria SU:SUBJECT_SPECIES Bacteroides thetaiotaomicron VPI-5482;Bacteroides ovatus ATCC 8483 SU:TAXONOMY_ID 226186/411476 SU:GENOTYPE_STRAIN WT (VPI-5482), SPT K.O. (BT_0870), (ATCC_8483), SPT K.O. (BACOVA_02588) SU:AGE_OR_AGE_RANGE 411476 SU:CELL_BIOSOURCE_OR_SUPPLIER ATCC SU:CELL_STRAIN_DETAILS Wild type Bacteroides strains and serine palmitoyltransferase (SPT) knockouts SU:SUBJECT_COMMENTS Grown in BHI Media (Bacteroides tethaiotamicron, Bateroides ovatus : SU:SUBJECT_COMMENTS VPI-5482/ATCC_8483) #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - BTWT_1 Species:Bacteroides thetaiotaomicron | Strain:WT (VPI-5482) Raw File=Brown_01.raw SUBJECT_SAMPLE_FACTORS - BTWT_2 Species:Bacteroides thetaiotaomicron | Strain:WT (VPI-5482) Raw File=Brown_02.raw SUBJECT_SAMPLE_FACTORS - BTSPT_1 Species:Bacteroides thetaiotaomicron | Strain:SPT K.O. (BT_0870) Raw File=Brown_03.raw SUBJECT_SAMPLE_FACTORS - BTSPT_2 Species:Bacteroides thetaiotaomicron | Strain:SPT K.O. (BT_0870) Raw File=Brown_04.raw SUBJECT_SAMPLE_FACTORS - BOWT_1 Species:Bacteroides ovatus | Strain:WT (ATCC_8483) Raw File=Brown_05.raw SUBJECT_SAMPLE_FACTORS - BOWT_2 Species:Bacteroides ovatus | Strain:WT (ATCC_8483) Raw File=Brown_06.raw SUBJECT_SAMPLE_FACTORS - BOSPT_1 Species:Bacteroides ovatus | Strain:SPT K.O. (BACOVA_02588) Raw File=Brown_07.raw SUBJECT_SAMPLE_FACTORS - BOSPT_2 Species:Bacteroides ovatus | Strain:SPT K.O. (BACOVA_02588) Raw File=Brown_08.raw #COLLECTION CO:COLLECTION_SUMMARY WT and ΔSPT cultures of B. thetaiotaomicron and B. ovatus were grown in 5 mL of CO:COLLECTION_SUMMARY BHI liquid media supplemented with vitamin K and hemin. After 24 hrs, cultures CO:COLLECTION_SUMMARY were normalized by OD600 and centrifuged at 8,000 rpm for 10 min to pellet CO:COLLECTION_SUMMARY cells. Resulting pellets were washed and further centrifuged twice to remove CO:COLLECTION_SUMMARY residual media. Resulting pellets were resuspended in 5 mL isopropanol + 0.1 CO:COLLECTION_SUMMARY ng/μL C24:0 PC, incubated at RT for 1 hr, and centrifuged for 10 min at CO:COLLECTION_SUMMARY 10,000g. From each sample, 2 μL was injected. CO:SAMPLE_TYPE Bacterial cells CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY In-frame deletion of the serine palmitoyl transferase gene (spt) in B. TR:TREATMENT_SUMMARY thetaiotaomicron Δtdk was generated using a counter-selectable allelic exchange TR:TREATMENT_SUMMARY procedure (Koropatkin et al., 2008). Briefly, a 2 kb fragment concatenating the TR:TREATMENT_SUMMARY 700 bp upstream sequence, the first 291bp of the SPT gene (BT0870) followed by a TR:TREATMENT_SUMMARY stop, and the 1 kb downstream sequences of SPT was synthesized by IDT. The TR:TREATMENT_SUMMARY in-frame deletion in spt encodes only the first 97 amino acids of the B. TR:TREATMENT_SUMMARY thetaiotaomicron Spt protein. This 2 kb fragment was amplified using primer TR:TREATMENT_SUMMARY pairs BT0870_Up700b_BamHI _F and BT0870_Down1kb_NotI_R and ligated into the TR:TREATMENT_SUMMARY suicide vector pExchange_tdk (obtained from Dr. Harry Brumer, UBC). The TR:TREATMENT_SUMMARY resulting pExchange_tdk_BT0870_DEL vector was electroporated into E. coli S17-1 TR:TREATMENT_SUMMARY λ pir and then conjugated into B. thetaiotaomicron VPI-5482. Single TR:TREATMENT_SUMMARY recombinants were selected on BHI agar plates containing gentamicin and TR:TREATMENT_SUMMARY erythromycin, cultured in liquid BHI medium overnight without antibiotics and TR:TREATMENT_SUMMARY then plated onto BHI agar plates containing 200 μg/mL 5-fluoro-2-deoxyuridine TR:TREATMENT_SUMMARY (FUdR). Single colonies of SPT deletion candidates were confirmed by PCR using TR:TREATMENT_SUMMARY the diagnostic primers BT0870_Up1kb_F and BT0870_Down1150b_R. The B. ovatus spt TR:TREATMENT_SUMMARY deletion mutant was generated in a similar fashion. Briefly, ~900 bp fragments TR:TREATMENT_SUMMARY upstream and downstream of the B. ovatus SPT (BACOVA_02588) were cloned and TR:TREATMENT_SUMMARY fused using primer pairs ΔSPT Xba1-UPF TR:TREATMENT_SUMMARY (5’AGTCACGACGTTGTAAAACGACGGCCAGT-3’), BamH1 UPR-(5’- TR:TREATMENT_SUMMARY GGCGTAATCATGGTCATAGCTGTTTCCTG-3’), EcoR1-DNF (5’- GTTGTAAAACGACGGCCAGT-3’) TR:TREATMENT_SUMMARY and HindIII-DNR (5’-GGCGTAATCATGGTCATAGC-3’), respectively, and ligated into TR:TREATMENT_SUMMARY pExchange_tdk. The resulting pExchange_tdk_BACOVA_02588_DEL vector was TR:TREATMENT_SUMMARY electroporated into E. coli S17-1 λ pir and then conjugated into B. ovatus ATCC TR:TREATMENT_SUMMARY 8483. Single recombinants were selected on BHI agar plates containing gentamicin TR:TREATMENT_SUMMARY and erythromycin, cultured in liquid BHI plus medium [BHI lemented with 5% heat TR:TREATMENT_SUMMARY inactivated fetal bovine serum, 1% vitamin 500 K1-hemin solution (Becton TR:TREATMENT_SUMMARY Dickinson), 1% trace mineral supplement (ATCC), 1% vitamin supplement (ATCC), TR:TREATMENT_SUMMARY 2.9 mM (+)-cellobiose (Becton Dickinson), 2.9 mM maltose (Hardy Diagnostics), TR:TREATMENT_SUMMARY 5.8 mM D-(−)- Fructose (Sigma) and 2.8 mM L-Cysteine hydrochloride monohydrate TR:TREATMENT_SUMMARY (Sigma)] overnight without antibiotics, and then plated onto BHI plus agar TR:TREATMENT_SUMMARY plates containing 200 μg/mL FUdR. Single colonies of SPT deletion candidates TR:TREATMENT_SUMMARY were screened and confirmed by PCR using the diagnostic primers BACOVA_02588 TR:TREATMENT_SUMMARY _Up1kb_F and BACOVA_02588 _Down1kb_R. TR:CELL_STORAGE -80C TR:CELL_GROWTH_CONTAINER anaerobic chamber (Coy Laboratory Products) with an atmosphere of 20% CO2, 5% TR:CELL_GROWTH_CONTAINER H2, and 75% N2 at 37°C. TR:CELL_MEDIA Brain Heart Infusion (BHI, Becton Dickinson) medium supplemented with 1% Vitamin TR:CELL_MEDIA K1-Hemin Solution (VitK/Hemin, Becton Dickinson), or on BHI agar (Becton TR:CELL_MEDIA Dickinson) supplemented with 1% VitK/Hemin. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Bacterial cell pellets from 5ml overnight BHI cultures were resuspended in 5 mL SP:SAMPLEPREP_SUMMARY isopropanol + 0.1 ng/μL C24:0 PC, incubated at RT for 1 hr, and centrifuged for SP:SAMPLEPREP_SUMMARY 10 min at 10,000g. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Shimadzu Nexera X2 CH:COLUMN_NAME Waters Acquity BEH C8 (100 x 2.1mm, 1.7um) #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Metabolomics Platform AN:OPERATOR_NAME Daniel Hitchcock, Sarah Jeanfavre #MS MS:INSTRUMENT_NAME Thermo Q Exactive Focus MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Raw data were processed using TraceFinder 3.1 (Thermo Fisher) and Progenesis QI MS:MS_COMMENTS (Nonlinear dynamics). Retention time, m/z, MS/MS fragmentation were used to MS:MS_COMMENTS confirm the identity of metabolite using authentic reference standards when MS:MS_COMMENTS available (level 1 identifications), in addition to monitoring the product ions MS:MS_COMMENTS produced and the retention time and mass of species belonging to the each lipid MS:MS_COMMENTS class (level 2-3 annotation). MS:MS_RESULTS_FILE ST001125_AN001850_Results.txt UNITS:abundance Has m/z:Yes Has RT:Yes RT units:Minutes #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Abundances MS_METABOLITE_DATA_START Samples BTWT_1 BTWT_2 BTSPT_1 BTSPT_2 BOWT_1 BOWT_2 BOSPT_1 BOSPT_2 Factors Species:Bacteroides thetaiotaomicron | Strain:WT (VPI-5482) Species:Bacteroides thetaiotaomicron | Strain:WT (VPI-5482) Species:Bacteroides thetaiotaomicron | Strain:SPT K.O. (BT_0870) Species:Bacteroides thetaiotaomicron | Strain:SPT K.O. (BT_0870) Species:Bacteroides ovatus | Strain:WT (ATCC_8483) Species:Bacteroides ovatus | Strain:WT (ATCC_8483) Species:Bacteroides ovatus | Strain:SPT K.O. (BACOVA_02588) Species:Bacteroides ovatus | Strain:SPT K.O. (BACOVA_02588) 1-deoxysphinganine iso-C16 11899308 13283385 35010 31678 3671657 3256278 27557 25201 1-deoxysphinganine iso-C17 11215026 12139992 31062 28957 1446384 1303662 13703 13633 1-deoxysphinganine iso-C18 7801542 8697367 2789 2052 1578771 1432759 189 43 3-ketosphinganine iso-C16 657040 715708 765 587 332321 296256 573 352 3-ketosphinganine iso-C17 1460512 1620687 8090 6409 330334 296012 3919 2556 3-ketosphinganine iso-C18 500844 557085 923 549 45806 43265 442 404 CerPE C32 26963634 29797713 64593 36216 3293524 3032521 23574 15139 sphinganine iso-C14 7604529 7861449 1181 752 5685262 5511473 426 40 sphinganine iso-C15 2245724 2538112 788 385 2870922 2524621 372 140 sphinganine iso-C16 39209791 43490205 18416 10838 115610697 106779808 30150 8645 sphinganine iso-C17 7878056 8976159 3665 1947 14344560 12957066 2374 767 sphinganine iso-C18 4204574 4815178 184 20684951 18808608 3496 262 sphinganine iso-C19 947481 1024295 1352 480920 447447 174 104 deoxyketosphingosine iso-C17 349146 402115 747 384 514763 466910 618 432 CerPE C33 66626574 69479067 403401 118210 25504125 25131445 132660 39697 CerPE C34 93560070 95617588 1182251 404970 63822466 62156969 634356 196574 CerPE C35 42337649 42923722 605284 396487 33999568 34491948 327156 181642 CerPI C34 8813886 9772273 83918 42542 40385864 38956840 221398 46580 CerPI C35 1082111 987151 576905 587161 7559499 6840602 287867 256029 CerPI C36 922079 827993 44171 44150 6939567 6995511 27035 9292 DHCer C32 4476091 5367991 11161 5807 6950480 6358753 DHCer C33 22681172 24808752 17340 13739 45269048 39126601 5723 239 DHCer C34 44466784 47989123 72886 43307 165004145 161765719 88266 11556 DHCer C35 22413808 22808636 2204 1449 82482671 77353139 1958 DHCer C36 9027525 9162844 64510714 59249662 4047 182 DHCer C37 43556 58724 52755 39651 PC C24:0 978538 960843 983057 963882 1025294 979147 925087 880837 CE C16:1 129576 57876 81920 20036 37288 117475 18946 22887 CE C16:0 39758 33698 12580 3541 8320 27330 2019 2237 CE C17:3 15973 20301 176 107 134 282 CE C17:1 17905 7842 10825 2604 3298 15465 1101 1939 CE C17:0 385 1686 CE C18:3 12273 8601 6681 2336 1258 6387 CE C18:2 182601 163593 84358 53606 26465 62540 12422 14953 CE C18:1 243776 247889 124587 80108 48442 117436 20689 29782 CE C18:0 18763 16754 4737 2690 1485 4638 191 197 CE C19:3 33508 39848 1591 590 1364 2218 106 107 CE C19:2 11652 16591 9044 7932 602 975 1239 1025 CE C19:1 12245 7983 3255 1092 606 3313 CE C20:3 26458 26108 4110 2606 12352 25 CE C20:2 29540 25388 467 232 4916 15837 CE C20:1 41078 32491 6641 685 3820 12447 136 438 CE C22:3 7436 1424 1243 3708 CE C22:1 4664 3467 284 804 12205 212 108 Ceramide (d18:1) C14:0 433 Ceramide (d18:1) C15:1 13567 16330 11 Ceramide (d18:1) C16:1 3104 1766 10211 5836 636 432 Ceramide (d18:1) C16:0 113064 117143 12257 6264 5 Ceramide (d18:1) C17:1 676556 745989 43671 40766 0 2 Ceramide (d18:1) C17:0 909007 1062474 16627 14018 9509 7494 1505 865 Ceramide (d18:1) C18:1 79670 97547 14446 19187 6228 6298 2439 2092 Ceramide (d18:1) C18:0 889501 1107293 556192 577148 81694 67907 24961 26118 Ceramide (d18:1) C19:1 1889924 2066341 54128 37252 Ceramide (d18:1) C19:0 4508 9872 138120 141889 3385 3871 Ceramide (d18:1) C20:0 91366 130739 99346 107592 23737 42084 4541 4133 Ceramide (d18:1) C21:0 10604 16274 16290 21507 8534 10788 566 616 Ceramide (d18:1) C22:2 1257 1023 256 395 435 Ceramide (d18:1) C22:1 23948 37508 29739 41155 2455 1864 315 181 Ceramide (d18:1) C22:0 149170 188592 130814 156018 119612 165942 16577 13857 Ceramide (d18:1) C23:1 31810 49271 30310 40346 3797 2405 117 377 Ceramide (d18:1) C23:0 104722 131690 94539 116592 51325 62214 9865 10256 Ceramide (d18:1) C24:2 34602 52497 18088 33399 4511 2466 Ceramide (d18:1) C24:1 1133203 1342866 677345 770774 249818 251468 34535 32209 Ceramide (d18:1) C24:0 353787 409071 341395 349299 149130 180342 32665 29204 DAG C30:2 2120623 2123116 1150139 1176427 222730 215955 3375649 3478553 DAG C30:0 97597808 113214728 9611066 9407966 27281441 23689262 8020189 8372733 DAG C31:2 14133995 14938637 14229790 14812781 1590868 1240624 12141425 12407048 DAG C31:0 42895876 52405572 11210098 11720410 24028881 19922452 6203783 6261205 DAG C32:3 27826 28682 27176 24537 2381 3899 7438 7911 DAG C32:2 5960411 6692100 26490453 29430128 830512 667912 7806341 8242402 DAG C32:1 879127 985349 676694 552707 1396152 1219518 192410 201609 DAG C32:0 3085845 3244055 6182665 6477920 31732414 26884399 1836367 1919788 DAG C33:2 283540 383261 1375123 1386833 143982 109274 143801 160486 DAG C33:1 684088 823276 583482 556574 1314689 1121210 166045 175984 DAG C34:4 55843 65719 91 4365 280858 223205 7070 5997 DAG C34:3 109327 108857 192090 169898 85722 86709 42495 48515 DAG C34:2 344161 390864 6345770 7345538 512466 430765 303863 306885 DAG C34:1 584375 685426 660246 584856 2120981 1887772 126063 137468 DAG C34:0 1369472 1351558 990556 1315469 46719749 41626739 531564 556599 DAG C35:3 18497 25901 112866 130366 18514 14042 13119 12070 DAG C35:2 43666 45255 466388 538341 111436 98580 19711 20377 DAG C35:1 71714 82635 164392 192040 1372232 1119067 32656 37842 DAG C36:4 49988 49952 50060 14370 38249 43397 10770 11793 DAG C36:3 85578 95085 121992 68885 91434 96278 10656 17152 DAG C36:2 359586 467467 1205112 1357530 430421 370744 51203 57393 DAG C36:1 371085 475150 359125 429519 1764028 1603579 38351 42349 DAG C36:0 458301 535390 728755 793625 11882570 10665200 501047 541922 DAG C37:4 3186 4610 56101 71827 450643 370025 6292 7324 DAG C37:2 6062 6114 26611 32611 71964 66256 185 DAG C38:6 2760529 3292916 10518519 11249858 257386 169838 292102 293181 DAG C38:5 269 616 5162 4884 DAG C38:4 3360 3910 5237 4287 4292 5428 551 894 DAG C38:3 6042 6358 3807 2031 18505 22931 388 578 DAG C38:2 27586 27535 11118 12325 157220 152854 1316 1320 DAG C38:1 31638 38683 11934 8921 242807 196160 51 19 DAG C39:4 772 1047 24349 22477 DAG C39:0 25291 14165 41853 35660 1010122 848471 3434 4647 DAG C40:6 127277 174699 432477 468316 10819 9143 16712 18151 DAG C40:2 404 177 449 15533 14953 1 1 DAG C40:1 29062 16767 14341 3885 169083 160340 4244 4579 LPC C14:0 9341 8759 5 13 690 610 LPC C15:0 31 472 44919 44347 980 824 LPC C16:0 43930 47963 38797 41104 1623 1970 3523 2879 LPC C17:0 599629 583839 570403 524389 495453 498274 461986 480274 LPC C18:1 21501 22873 672 LPC C18:0 18904 20047 1553 1493 3545 3278 4670 3587 LPC C22:6 11 8853 11723 206 171 LPE C14:0 652863 755040 34349 33299 22883 23425 LPE C15:0 2704855 3018417 1040733 1045597 83554 77296 65367 66022 LPE C17:0 83768 90928 1436829 1464439 1967 185 140244 147698 LPE C18:3 103699 113470 8856 7809 3511 968 LPE C18:2 5804 6550 25899 27634 627 567 LPE C18:1 43091 43580 90158 89787 261 6799 7751 LPE C18:0 11319 12571 20995 18670 44 58 LPE C20:4 12246 14210 37347 37404 1245 1200 LPE C22:6 2381 3423 6429 6043 107 MAG C14:0 44956 44272 32834 31399 20438 21474 29662 30070 MAG C15:0 52146 54878 17681 19680 12131 11066 4747 4505 MAG C16:1 25778 26938 66314 69206 11071 10345 13100 13353 MAG C16:0 302818 280725 433075 386248 366684 345090 326612 344511 MAG C17:0 22069 21399 38000 34931 18072 18767 13628 12875 MAG C18:2 7223 10402 14190 15578 138 403 2278 2522 MAG C18:3 65213 74957 38922 39492 9960 9217 14764 17791 MAG C18:1 12521 9850 30447 28666 11135 15566 5281 5094 MAG C18:0 223008 219601 957336 1003816 358396 320946 525518 527618 MAG C22:1 2484 1795 887 1060 428 685 904 2532 MAG C22:0 780 215 3620 3712 65806 63469 1274 1516 oleamide 493956 262807 289868 521883 232613 210017 244643 239966 sphingosine 161173 184518 513880 509970 73982 65328 231304 235824 cholesterol 1824 1453 5210 5499 3302 3637 4-cholesten-3-one 125911 147212 39595 40481 18356 16853 30765 30602 PC C28:0 22493 20185 279375 366644 32890 37354 20003 20209 PC C29:0 984418 1279294 809146 905684 902121 354979 18711 9685 PC C30:1 839 1011 35526 37889 1217 11060 10441 PC C30:0 287127 328988 187088 199685 267401 116337 127561 140402 PC C31:1 10479 8667 6039 7509 PC C31:0 1653 12973 14820 4197 1507 PC C32:2 12 276669 295716 156499 155855 PC C32:0 1179377 1370120 1776743 1732892 43134 38347 159435 170014 PC C33:1 11910 11276 6914 11975 3608 3498 PC C34:2 86928 34024 1371554 1499321 10495 13278 329958 342925 PC C34:1 444415 499829 2773188 2763287 43989 38587 269689 268186 PC C34:0 169246 214909 454303 446469 6801 5160 31531 34152 PC C35:2 793 10104 11729 708 1044 PC C35:1 10276 12971 46023 81605 2628 292 3829 3677 PC C36:4 17203 4411 4075 16584 931 247 2227 2468 PC C36:3 29001 19897 1825 1976 PC C36:2 50252 33345 1434908 1556534 1977 1454 101506 100470 PC C36:1 101638 137867 924779 1071277 11844 9126 85815 90237 PC C36:0 3421 4963 10110 14043 2941 4110 PC C37:3 417 236 2460 10397 9772 PC C38:4 5247 1129 23881 38157 2843 3420 PC C38:2 498 1121 33326 33373 838 1780 PC C38:1 9496 13640 27992 30593 1029 1734 PC C40:1 137857 157894 16668 18720 99 2286 2330 PC-plasmalogen C34:1 31926 39606 94079 88412 6792 7379 PC-plasmalogen C34:0 8984 12792 16332 23223 5719 5982 PC-plasmalogen C36:1 1045 2069 8952 10916 158 192 PE C29:0 119603355 122400724 42124329 43455878 2127457 1948965 51689250 50290890 PE C30:0 190706203 190372270 102441288 103181950 31261221 31496110 77483390 78541837 PE C31:0 123708671 125212338 84214502 85358021 5129900 4241149 58502461 57753828 PE C32:0 28757469 31049832 74394274 74341309 1264466 771004 24006563 24163057 PE C33:3 159376 191974 513027 515897 918 4189 43558 38665 PE C33:2 1779406 1766660 3160740 3173762 3351 3229 689173 686072 PE C33:1 11709538 12197187 8998028 8986440 91702 51613 3440499 3380017 PE C33:0 5983841 6560862 13116782 13217942 221410 156821 1713980 1693868 PE C34:1 3890329 4284543 8111911 7962031 26196 8481 1899677 1926909 PE C35:3 2030 4697 123443 107950 22620 23388 PE C35:2 85745 96817 1040409 1059856 775 130 273709 285272 PE C35:1 942691 1071560 4774285 5206341 16341 8145 690622 736155 PE C36:3 34686 30280 5836 4509 9510 7521 PE C36:2 131327 137595 146144 129513 23868 22522 PE C36:1 310129 384448 524807 569576 2682 908 60347 64184 PE C37:2 9801 12586 15436 12555 2259 2480 PE C37:1 188973 245451 291231 298823 361 260 22850 24852 PE C38:3 9650 12118 12969 8274 2559 4224 PE C38:2 4234 5833 8782 6886 366 139 PE C38:1 53084 68027 92666 96799 1852 2295 PE C39:1 2200 2014 7578 7863 48 100 180 PE C42:1 35939 47027 47382 54082 21 PE C43:1 196241 227584 186721 218166 271 206 83 PE-plasmalogen C33:3 116874 123176 947 899 PE-plasmalogen C34:1 2074 1953 49857 49987 4112 4612 PE-plasmalogen C42:5 118042 142688 6799 30360 25179 22926 4564 3147 PE-plasmalogen C42:3 83 359 7943 7231 1319 1767 PE-plasmalogen C42:2 486 909 57989 58124 411 1 21671 23413 PI C36:5 1898 5332 4509 PI C36:4 57662 44845 11444 16641 PS C30:0 138772 139605 856223 906773 104392 98302 884008 884852 PS C36:1 699434 622030 56102 57393 928841 1017892 728657 726671 SM C14:0 183137 189248 160473 180796 16926 16004 SM C15:0 92048 96843 73487 79803 6081 3974 SM C16:0 1230824 1220638 1651396 1653214 19857 21347 180792 173688 SM C18:0 1385047 1690275 2199450 2141691 21946 21914 81685 88363 SM C19:2 104359 89143 30804 12243 5206 5988 SM C20:0 252542 330648 699658 727808 6818 7745 13299 14074 SM C22:1 91060 130329 142149 151914 821 910 5366 6675 SM C22:0 531579 721569 864196 1091457 1020 2232 51017 55588 SM C24:2 67997 96927 117235 135326 4367 4824 SM C24:1 1425168 1850227 1785885 2363367 13247 9485 136925 141700 SM C24:0 874032 1107580 1403950 1508524 6506 4038 104343 102954 TAG C42:0 682343 751444 667256 554157 250900 277601 790233 783629 TAG C43:0 869005 1028790 386799 287828 150081 216320 885483 848066 TAG C44:1 360172 222703 461029 173870 208616 382666 111022 113229 TAG C44:0 773861 766885 655725 483713 362791 496516 854242 849968 TAG C45:2 218245 106577 244907 90188 94966 196347 56187 54265 TAG C45:1 461060 227835 430912 126107 179613 439538 115250 120048 TAG C45:0 1487512 1497584 819768 670210 531340 715557 1010527 1020745 TAG C46:3 121846 51721 141912 28615 36353 96152 23847 30635 TAG C46:2 557058 284727 625982 191940 211075 480103 131911 143574 TAG C46:1 1140182 600882 869187 282958 411543 969945 240103 253589 TAG C46:0 1172525 926399 1290573 1075126 629564 893885 795195 793461 TAG C47:2 695393 351041 677631 230794 229841 582988 178419 179877 TAG C47:1 1069943 506095 820855 242659 397959 945314 240771 255696 TAG C47:0 770434 486159 993851 799463 532241 846893 312640 307730 TAG C48:4 34038 13851 44403 3336 13204 36903 6082 6605 TAG C48:3 387498 239039 410622 133955 122638 296264 89298 95016 TAG C48:2 1641946 937462 1182168 435774 526823 1154508 349093 364262 TAG C48:1 1512912 832358 1106481 396925 627909 1373869 368988 361906 TAG C48:0 954957 633107 1326276 1085927 754710 999970 278615 314471 TAG C49:3 353920 174071 257448 59625 101180 258602 61792 69803 TAG C49:1 975983 491099 670741 193879 398217 852482 205443 229074 TAG C49:0 537631 356862 432467 320699 607003 723734 106348 113072 TAG C50:5 4786 2836 7436 525 1035 4551 203 156 TAG C50:4 157919 85352 167838 41514 61649 151426 44998 49358 TAG C50:3 890417 610250 749943 326965 279957 595229 223523 237270 TAG C50:2 1560235 982268 1225943 534244 632005 1294341 422915 438213 TAG C50:1 1753963 1475174 834127 394823 858975 1266897 364131 364352 TAG C50:0 756351 559200 783096 748231 704812 763054 187123 198814 TAG C51:5 593 557 48 933 153 TAG C51:3 321449 165355 242343 64461 109745 285137 69418 71069 TAG C51:2 921663 530786 576013 257415 334691 648866 169985 183976 TAG C51:1 468548 164808 315560 98564 271768 446392 83110 97546 TAG C51:0 189188 109960 172941 129512 593171 582960 44798 48418 TAG C52:6 665 2095 548 2307 TAG C52:5 281722 211084 212723 116342 70514 135105 61024 65263 TAG C52:4 509734 434748 524580 256162 235803 397959 199911 213361 TAG C52:3 1456932 1170380 1071593 566659 552120 985371 462331 484765 TAG C52:2 1765064 1223305 968534 561973 737901 1191477 424137 488241 TAG C52:1 721218 412691 413703 234413 456082 569334 178596 193799 TAG C52:0 417341 306268 584235 581405 776489 767205 223407 252432 TAG C53:5 287 183 3090 648 2286 329 TAG C53:4 46447 20654 40959 6293 26558 60594 7721 10069 TAG C53:3 196997 105016 84112 17055 57736 138210 31391 36138 TAG C54:9 3339 5811 1545858 1365286 3008 3507 75011 71264 TAG C53:2 273091 116439 120425 41221 84604 174179 46146 54612 TAG C53:1 181975 73624 116553 33404 143738 222900 36685 40269 TAG C54:7 32067 28947 94868 32513 25528 35502 24646 24660 TAG C54:6 251347 214798 396010 214688 147493 205866 134389 147212 TAG C54:5 522634 452925 534098 293510 323302 534723 258452 241913 TAG C54:4 1058737 846370 697702 387835 495186 798420 350595 360416 TAG C54:3 2074732 1323342 1178288 834540 736477 1261936 483765 473173 TAG C54:2 619611 412810 447154 261384 415469 555166 181721 189574 TAG C54:1 258511 128600 249745 109249 320470 389151 85305 88455 TAG C54:0 347951 222206 603865 560400 581986 657942 188809 195655 TAG C55:4 1823 425 611 1889 7182 254 180 TAG C55:3 53883 20222 25501 2874 10865 29094 9585 9525 TAG C55:2 97792 33453 79050 17200 47555 111389 23100 29224 TAG C56:5 31973 23339 10011 3112 15333 30948 6879 7484 TAG C56:4 122214 61177 67173 16427 37982 77822 25588 28691 TAG C56:3 152249 88925 98620 34793 88145 148338 27736 35650 TAG C56:2 60233 17708 71681 34454 63526 120148 20042 19391 TAG C58:10 780676 746127 4422273 4362862 271568 190110 285607 289120 TAG C58:4 5440 656 6661 588 4743 11840 480 1499 TAG C58:3 18719 3273 28349 1587 13737 44130 3752 3521 TAG C58:2 171759 64249 142974 36403 65855 163844 25561 32218 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name quantified m/z rtimes (min) Representative HMDB ID Detailed Annotation sphinganine iso-C14 260.2584 3.87 sphinganine iso-d14:0 sphinganine iso-C15 274.2739 3.99 sphinganine iso-d15:0 sphinganine iso-C16 288.2895 4.08 sphinganine iso-d16:0 sphinganine iso-C17 302.3052 4.34 sphinganine iso-d17:0 sphinganine iso-C18 316.3208 4.5 sphinganine iso-d18:0 sphinganine iso-C19 330.3365 4.84 sphinganine iso-d19:0 CerPE C32 651.5072 7.29 CerPE (iso-d15:0/iso-15:0 (3OH)) CerPE C33 665.5226 7.56 CerPE (iso-d15:0/iso-16:0 (3OH)) CerPE C34 679.5382 7.77 CerPE (iso-d16:0/iso-16:0 (3OH)) CerPE C35 693.5538 8.04 CerPE (iso-d16:0/iso-17:0 (3OH)) CerPI C34 798.5486 7.41 PI-Cer (iso-d16:0/iso-16:0 (3OH)) CerPI C35 812.5626 7.72 PI-Cer (iso-d16:0/iso-17:0 (3OH)) CerPI C36 826.5788 7.98 PI-Cer (iso-d16:0/iso-18:0 (3OH)) DHCer C32 528.4987 7.42 Cer (iso-d15:0/iso-15:0 (3OH)) DHCer C33 542.5144 7.69 Cer (iso-d15:0/iso-16:0 (3OH)) DHCer C34 556.5301 7.9 Cer (iso-d16:0/iso-16:0 (3OH)) DHCer C35 570.5457 8.22 Cer (iso-d16:0/iso-17:0 (3OH)) DHCer C36 584.5613 8.4 Cer (iso-d16:0/iso-18:0 (3OH)) DHCer C37 598.5767 8.69 Cer (iso-d16:0/iso-19:0 (3OH)) 1-deoxysphinganine iso-C16 272.2946 4.22 1-deoxysphinganine (iso-16:0) 1-deoxysphinganine iso-C17 286.3103 4.48 1-deoxysphinganine (iso-17:0) 1-deoxysphinganine iso-C18 300.3259 4.69 1-deoxysphinganine (iso-18:0) 3-ketosphinganine iso-C16 286.2742 4.12 1-ketoysphinganine (iso-16:0) 3-ketosphinganine iso-C17 300.2895 4.09 1-ketosphinganine (iso-17:0) 3-ketosphinganine iso-C18 314.3051 4.4 1-ketoysphinganine (iso-18:0) deoxyketosphingosine iso-C17 284.2946 4.34 CE C16:1 640.6037 11.72 HMDB0000658 CE C16:0 642.6198 12.04 HMDB0000885 CE C17:3 650.587 11.45 CE C17:1 654.6197 11.91 HMDB0060060 CE C17:0 656.6356 12.22 HMDB000059 CE C18:3 664.6038 11.55 HMDB0010370 CE C18:2 666.6191 11.83 HMDB0000610 CE C18:1 668.6344 12.13 HMDB0000918 CE C18:0 670.6505 12.45 HMDB0010368 CE C19:3 678.6203 11.83 CE C19:2 680.6345 11.97 CE C19:1 682.6507 12.32 CE C20:3 692.6346 11.93 HMDB0006736 CE C20:2 694.6499 12.22 HMDB0006734 CE C20:1 696.6661 12.53 HMDB0005193 CE C22:3 720.6661 12.31 CE C22:1 724.6967 12.99 HMDB0010372 sphingosine 300.2897 4.99 HMDB0000252 Ceramide (d18:1) C14:0 510.488 7.86 HMDB0011773 Ceramide (d18:1) C15:1 522.4881 7.52 Ceramide (d18:1) C16:1 536.5044 8 Ceramide (d18:1) C16:0 538.5194 8.44 HMDB0004949 Ceramide (d18:1) C17:1 550.5197 8 Ceramide (d18:1) C17:0 552.5352 8.53 Ceramide (d18:1) C18:1 564.5348 8.54 HMDB0004948 Ceramide (d18:1) C18:0 566.5509 8.86 HMDB0004950 Ceramide (d18:1) C19:1 578.5507 8.52 Ceramide (d18:1) C19:0 580.5656 8.95 Ceramide (d18:1) C20:0 594.5824 9.29 HMDB0004951 Ceramide (d18:1) C21:0 608.5984 9.57 Ceramide (d18:1) C22:2 618.58 9.4 Ceramide (d18:1) C22:1 620.5982 9.39 HMDB0011775 Ceramide (d18:1) C22:0 622.6137 9.72 HMDB0004952 Ceramide (d18:1) C23:1 634.614 9.59 Ceramide (d18:1) C23:0 636.6292 9.92 HMDB0000950 Ceramide (d18:1) C24:2 646.6144 9.51 Ceramide (d18:1) C24:1 648.6291 9.77 HMDB0004953 Ceramide (d18:1) C24:0 650.6447 10.12 HMDB0004956 DAG C30:2 554.4781 8.11 HMDB0007041 DAG C30:0 558.5095 8.64 HMDB0007011 DAG C31:2 568.4937 8.35 DAG C31:0 572.525 8.93 HMDB0007069 DAG C32:3 580.4936 8.3 HMDB0007017 DAG C32:2 582.5093 8.61 HMDB0056136 DAG C32:1 584.525 8.89 HMDB0007015 DAG C32:0 586.5406 9.18 HMDB0007013 DAG C33:2 596.5249 8.73 HMDB0007074 DAG C33:1 598.5405 9.1 HMDB0007073 DAG C34:4 606.5095 8.53 HMDB0055971 DAG C34:3 608.5254 8.74 HMDB0007023 DAG C34:2 610.5403 9.08 HMDB0007022 DAG C34:1 612.5564 9.33 HMDB0007021 DAG C34:0 614.5721 9.6 HMDB0007020 DAG C35:3 622.5402 8.95 HMDB0007081 DAG C35:2 624.5562 9.21 HMDB0007080 DAG C35:1 626.5715 9.46 HMDB0007079 DAG C36:4 634.5407 8.86 HMDB0007248 DAG C36:3 636.5559 9.15 HMDB0007219 DAG C36:2 638.5723 9.43 HMDB0007218 DAG C36:1 640.5876 9.72 HMDB0007216 DAG C36:0 642.6034 10 HMDB0007028 DAG C37:4 648.5564 9.21 HMDB0007089 DAG C37:2 652.5878 9.63 HMDB0007088 DAG C38:6 658.5403 8.86 HMDB0056326 DAG C38:5 660.5541 9.14 HMDB0007199 DAG C38:4 662.5719 9.35 HMDB0007170 DAG C38:3 664.5876 9.62 HMDB0007146 DAG C38:2 666.6034 9.82 HMDB0007065 DAG C38:1 668.6186 10.09 HMDB0007036 DAG C39:4 676.5872 9.63 DAG C39:0 684.6504 10.59 HMDB0007093 DAG C40:6 686.5735 9.3 HMDB0056346 DAG C40:2 694.635 10.22 HMDB0007152 DAG C40:1 696.6504 10.48 HMDB0007123 LPC C14:0 468.3071 4.45 HMDB0010379 LPC C15:0 482.3226 4.65 HMDB0010381 LPC C16:0 496.339 4.83 HMDB0010382 LPC C17:0 510.3558 5.11 HMDB0012108 LPC C18:1 522.3541 4.99 HMDB0002815 LPC C18:0 524.3697 5.42 HMDB0010384 LPC C22:6 568.3397 4.74 HMDB0010404 LPE C14:0 426.2615 4.33 HMDB0011470 LPE C15:0 440.2772 4.4 HMDB0011472 LPE C17:0 468.3086 5.06 LPE C18:3 476.2773 4.17 HMDB0011478 LPE C18:2 478.2929 4.57 HMDB0011477 LPE C18:1 480.3088 4.9 HMDB0011475 LPE C18:0 482.3243 5.28 HMDB0011129 LPE C20:4 502.293 4.6 HMDB0011518 LPE C22:6 526.2934 4.59 HMDB0011496 MAG C14:0 325.2348 4.64 HMDB0011530 MAG C15:0 339.2505 4.75 MAG C16:1 351.2506 5.02 HMDB0011534 MAG C16:0 353.266 5.21 HMDB0011533 MAG C17:0 367.2819 5.51 MAG C18:2 372.3105 4.95 HMDB0011568 MAG C18:3 375.2505 4.52 HMDB0011570 MAG C18:1 379.2819 5.4 HMDB0011536 MAG C18:0 381.2974 5.85 HMDB0011131 MAG C22:1 435.3445 7.16 HMDB0011582 MAG C22:0 437.3601 7.2 HMDB0011552 oleamide 282.279 5.24 HMDB0002117 cholesterol 369.3516 7.42 HMDB0000067 4-cholesten-3-one 385.3464 7.2 HMDB0000921 PC C28:0 678.5067 7.65 HMDB0007866 PC C29:0 692.5234 7.87 HMDB0007868 PC C30:1 704.5241 7.85 HMDB0007870 PC C30:0 706.5382 8.2 HMDB0007869 PC C31:1 718.5371 8.11 HMDB0007936 PC C31:0 720.5539 8.44 HMDB0007935 PC C32:2 730.5377 8.02 HMDB0007874 PC C32:0 734.5695 8.67 HMDB0007871 PC C33:1 746.5678 8.54 HMDB0007939 PC C34:2 758.5689 8.51 HMDB0007973 PC C34:1 760.585 8.83 HMDB0007972 PC C34:0 762.6002 9.13 HMDB0007970 PC C35:2 772.5846 8.74 HMDB0008330 PC C35:1 774.6001 9.01 HMDB0007945 PC C36:4 782.5688 8.54 HMDB0008138 PC C36:3 784.5844 8.63 HMDB0007921 PC C36:2 786.6004 8.96 HMDB0008039 PC C36:1 788.6167 9.26 HMDB0008038 PC C36:0 790.6312 9.54 HMDB0007886 PC C37:3 798.5977 8.74 PC C38:4 810.6 8.99 HMDB0008048 PC C38:2 814.633 9.36 HMDB0008270 PC C38:1 816.6482 9.6 HMDB0007894 PC C40:1 844.679 10.16 HMDB0007993 PC-plasmalogen C34:1 746.6058 9.1 HMDB0013426 PC-plasmalogen C34:0 748.6215 9.42 HMDB0013405 PC-plasmalogen C36:1 774.6357 9.54 HMDB0013427 PE C29:0 650.4755 7.9 HMDB0008823 PE C30:0 664.4911 8.15 HMDB0008824 PE C31:0 678.507 8.39 HMDB0008890 PE C32:0 692.5225 8.58 HMDB0008826 PE C33:3 700.491 7.96 HMDB0008896 PE C33:2 702.5068 8.28 HMDB0009087 PE C33:1 704.5223 8.54 HMDB0008893 PE C33:0 706.5382 8.86 HMDB0008988 PE C34:1 718.5385 8.83 HMDB0008834 PE C35:3 728.5227 8.45 HMDB0009351 PE C35:2 730.5381 8.69 HMDB0008901 PE C35:1 732.5538 9 HMDB0008900 PE C36:3 742.5375 8.68 HMDB0009548 PE C36:2 744.5531 8.94 HMDB0008843 PE C36:1 746.5695 9.21 HMDB0008842 PE C37:2 758.5689 9.13 HMDB0009549 PE C37:1 760.585 9.38 HMDB0008908 PE C38:3 770.569 9.14 HMDB0009551 PE C38:2 772.5864 9.33 HMDB0008882 PE C38:1 774.6015 9.6 HMDB0008849 PE C39:1 788.6177 9.74 HMDB0009747 PE C42:1 830.6637 10.12 HMDB0009750 PE C43:1 844.6827 10.3 PE-plasmalogen C33:3 686.5123 8.52 PE-plasmalogen C34:1 704.562 9.09 PE-plasmalogen C42:5 808.6236 9.87 PE-plasmalogen C42:3 812.6564 10.45 PE-plasmalogen C42:2 814.6717 10.44 PI C36:5 874.5426 7.94 PI C36:4 876.5586 8.23 HMDB0009789 PS C30:0 708.4809 7.81 HMDB0012332 PS C36:1 790.5627 8.94 HMDB0010163 SM C14:0 675.5429 7.72 HMDB0012097 SM C15:0 689.5587 7.98 SM C16:0 703.5741 8.24 HMDB0013464 SM C18:0 731.6058 8.72 HMDB0012088 SM C19:2 741.5887 8.3 SM C20:0 759.6374 9.17 HMDB0012102 SM C22:1 785.6536 9.3 HMDB0012104 SM C22:0 787.6691 9.62 HMDB0012103 SM C24:2 811.6693 9.38 SM C24:1 813.6849 9.67 HMDB0012107 SM C24:0 815.7003 10.02 HMDB0012095 TAG C42:0 740.6765 10.91 HMDB0042061 TAG C43:0 754.692 11.02 HMDB0042091 TAG C44:1 766.6924 11.04 HMDB0042301 TAG C44:0 768.7076 11.25 HMDB0042121 TAG C45:2 778.6922 11 HMDB0043170 TAG C45:1 780.7079 11.22 HMDB0042099 TAG C45:0 782.7231 11.37 HMDB0042989 TAG C46:3 790.6921 10.97 HMDB0047954 TAG C46:2 792.7081 11.18 HMDB0047793 TAG C46:1 794.7234 11.37 HMDB0042331 TAG C46:0 796.7391 11.59 HMDB0042151 TAG C47:2 806.7236 11.34 HMDB0048435 TAG C47:1 808.7387 11.54 HMDB0042100 TAG C47:0 810.755 11.75 HMDB0043857 TAG C48:4 816.7078 11.04 HMDB0043656 TAG C48:3 818.7236 11.32 HMDB0005432 TAG C48:2 820.7387 11.52 HMDB0047816 TAG C48:1 822.7547 11.7 HMDB0005356 TAG C48:0 824.7705 11.93 HMDB0042103 TAG C49:3 832.739 11.47 HMDB0011705 TAG C49:1 836.7705 11.86 HMDB0042095 TAG C49:0 838.7859 12.08 HMDB0042095 TAG C50:5 842.7232 11.12 HMDB0048919 TAG C50:4 844.7392 11.36 HMDB0044501 TAG C50:3 846.7546 11.54 HMDB0049841 TAG C50:2 848.7706 11.83 HMDB0048479 TAG C50:1 850.7861 12.02 HMDB0043279 TAG C50:0 852.8016 12.27 HMDB0043913 TAG C51:5 856.7394 11.26 TAG C51:3 860.7705 11.78 HMDB0011701 TAG C51:2 862.7861 11.96 HMDB0049093 TAG C51:1 864.8018 12.2 HMDB0042104 TAG C51:0 866.8177 12.43 HMDB0044695 TAG C52:6 868.7393 11.17 HMDB0048831 TAG C52:5 870.7535 11.38 HMDB0048677 TAG C52:4 872.7701 11.62 HMDB0044361 TAG C52:3 874.786 11.86 HMDB0049861 TAG C52:2 876.8013 12.11 HMDB0049741 TAG C52:1 878.8174 12.37 HMDB0043337 TAG C52:0 880.8332 12.63 HMDB0063491 TAG C53:5 884.7699 11.57 TAG C53:4 886.7863 11.8 TAG C53:3 888.8017 12.06 HMDB0043058 TAG C54:9 890.7206 10.99 HMDB0010498 TAG C53:2 890.8176 12.29 HMDB0042196 TAG C53:1 892.8328 12.54 TAG C54:7 894.7551 11.25 HMDB0049007 TAG C54:6 896.7712 11.47 HMDB0048875 TAG C54:5 898.7861 11.72 HMDB0050161 TAG C54:4 900.8016 11.96 HMDB0045316 TAG C54:3 902.8171 12.21 HMDB0045100 TAG C54:2 904.8333 12.46 HMDB0050300 TAG C54:1 906.8489 12.74 HMDB0044193 TAG C54:0 908.8644 13.02 HMDB0064478 TAG C55:4 914.8177 12.14 TAG C55:3 916.8332 12.37 HMDB0042466 TAG C55:2 918.8486 12.68 HMDB0042226 TAG C56:5 926.8172 12.04 HMDB0005406 TAG C56:4 928.833 12.28 HMDB0005398 TAG C56:3 930.8486 12.55 HMDB0005410 TAG C56:2 932.8644 12.84 HMDB0005404 TAG C58:10 944.7678 11.31 HMDB0005476 TAG C58:4 956.8646 12.69 HMDB0049492 TAG C58:3 958.8798 12.95 HMDB0046075 TAG C58:2 960.8959 13.29 HMDB0051408 PC C24:0 622.4443 6.53 Internal Standard METABOLITES_END #END