#METABOLOMICS WORKBENCH HaileyHeil_20190405_085240_mwtab.txt DATATRACK_ID:1693 STUDY_ID:ST001165 ANALYSIS_ID:AN001927 PROJECT_ID:PR000779 VERSION 1 CREATED_ON April 9, 2019, 2:47 pm #PROJECT PR:PROJECT_TITLE Lipidomics analysis of crab megalopae and juveniles in response to ocean PR:PROJECT_TITLE acidification. PR:PROJECT_SUMMARY Use of lipidomics analysis of crab megalopae and juvenile crabs using UPLC and PR:PROJECT_SUMMARY MS. PR:INSTITUTE UC Davis PR:DEPARTMENT Genome and Biomedical Sciences Facility PR:LABORATORY WCMC Metabolomics Core PR:LAST_NAME Fiehn PR:FIRST_NAME Oliver PR:ADDRESS 1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis, PR:ADDRESS CA 95616 PR:EMAIL ofiehn@ucdavis.edu PR:PHONE (530) 754-8258 #STUDY ST:STUDY_TITLE Physiological and metabolic response of crab megalopae and juveniles to ocean ST:STUDY_TITLE acidification (part-III) ST:STUDY_SUMMARY Young crab samples were placed into 1 of 4 treatment groups to understand their ST:STUDY_SUMMARY metabolic response to ocean acidification and dissolved oxygen content. ST:INSTITUTE NOAA NWFSC ST:DEPARTMENT CB Division ST:LAST_NAME Nichols ST:FIRST_NAME Krista ST:ADDRESS N/A ST:EMAIL krista.nichols@noaa.gov ST:PHONE 206-302-2470 #SUBJECT SU:SUBJECT_TYPE Invertebrate SU:SUBJECT_SPECIES Metacarcinus magister SU:TAXONOMY_ID 29965 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - M1A5 ph treatment:Low | DO treatment:Low SUBJECT_SAMPLE_FACTORS - M1B4 ph treatment:Low | DO treatment:Low SUBJECT_SAMPLE_FACTORS - M1C1 ph treatment:Low | DO treatment:Low SUBJECT_SAMPLE_FACTORS - M1D1 ph treatment:Low | DO treatment:Low SUBJECT_SAMPLE_FACTORS - M10A5 ph treatment:Low | DO treatment:High SUBJECT_SAMPLE_FACTORS - M10B3 ph treatment:Low | DO treatment:High SUBJECT_SAMPLE_FACTORS - M10C2 ph treatment:Low | DO treatment:High SUBJECT_SAMPLE_FACTORS - M10D5 ph treatment:Low | DO treatment:High SUBJECT_SAMPLE_FACTORS - M10A1 ph treatment:Low | DO treatment:High SUBJECT_SAMPLE_FACTORS - M11A6 ph treatment:Low | DO treatment:Low SUBJECT_SAMPLE_FACTORS - M11B3 ph treatment:Low | DO treatment:Low SUBJECT_SAMPLE_FACTORS - M11B5 ph treatment:Low | DO treatment:Low SUBJECT_SAMPLE_FACTORS - M11D5 ph treatment:Low | DO treatment:Low SUBJECT_SAMPLE_FACTORS - M11A3 ph treatment:Low | DO treatment:Low SUBJECT_SAMPLE_FACTORS - M11B1 ph treatment:Low | DO treatment:Low SUBJECT_SAMPLE_FACTORS - M12A3 ph treatment:High | DO treatment:Low SUBJECT_SAMPLE_FACTORS - M12B5 ph treatment:High | DO treatment:Low SUBJECT_SAMPLE_FACTORS - M12C7 ph treatment:High | DO treatment:Low SUBJECT_SAMPLE_FACTORS - M12D1 ph treatment:High | DO treatment:Low SUBJECT_SAMPLE_FACTORS - M12D6 ph treatment:High | DO treatment:Low SUBJECT_SAMPLE_FACTORS - M12D2 ph treatment:High | DO treatment:Low SUBJECT_SAMPLE_FACTORS - M12D3 ph treatment:High | DO treatment:Low SUBJECT_SAMPLE_FACTORS - M12D7 ph treatment:High | DO treatment:Low SUBJECT_SAMPLE_FACTORS - M13A6 ph treatment:High | DO treatment:High SUBJECT_SAMPLE_FACTORS - M13B7 ph treatment:High | DO treatment:High SUBJECT_SAMPLE_FACTORS - M13C7 ph treatment:High | DO treatment:High SUBJECT_SAMPLE_FACTORS - M13D5 ph treatment:High | DO treatment:High SUBJECT_SAMPLE_FACTORS - M13B2 ph treatment:High | DO treatment:High SUBJECT_SAMPLE_FACTORS - M3A4 ph treatment:High | DO treatment:High SUBJECT_SAMPLE_FACTORS - M3A5 ph treatment:High | DO treatment:High SUBJECT_SAMPLE_FACTORS - M3B5 ph treatment:High | DO treatment:High SUBJECT_SAMPLE_FACTORS - M3C4 ph treatment:High | DO treatment:High SUBJECT_SAMPLE_FACTORS - M3C5 ph treatment:High | DO treatment:High SUBJECT_SAMPLE_FACTORS - M4A5 ph treatment:Low | DO treatment:Low SUBJECT_SAMPLE_FACTORS - M4B5 ph treatment:Low | DO treatment:Low SUBJECT_SAMPLE_FACTORS - M4C2 ph treatment:Low | DO treatment:Low SUBJECT_SAMPLE_FACTORS - M4C5 ph treatment:Low | DO treatment:Low SUBJECT_SAMPLE_FACTORS - M4D6 ph treatment:Low | DO treatment:Low SUBJECT_SAMPLE_FACTORS - M5A4 ph treatment:Low | DO treatment:High SUBJECT_SAMPLE_FACTORS - M5C5 ph treatment:Low | DO treatment:High SUBJECT_SAMPLE_FACTORS - M5D7 ph treatment:Low | DO treatment:High SUBJECT_SAMPLE_FACTORS - M5A7 ph treatment:Low | DO treatment:High SUBJECT_SAMPLE_FACTORS - M5D4 ph treatment:Low | DO treatment:High SUBJECT_SAMPLE_FACTORS - M6A3 ph treatment:High | DO treatment:Low SUBJECT_SAMPLE_FACTORS - M6B4 ph treatment:High | DO treatment:Low SUBJECT_SAMPLE_FACTORS - M6C3 ph treatment:High | DO treatment:Low SUBJECT_SAMPLE_FACTORS - M6D5 ph treatment:High | DO treatment:Low SUBJECT_SAMPLE_FACTORS - M6A6 ph treatment:High | DO treatment:Low SUBJECT_SAMPLE_FACTORS - M6B2 ph treatment:High | DO treatment:Low SUBJECT_SAMPLE_FACTORS - M6C4 ph treatment:High | DO treatment:Low SUBJECT_SAMPLE_FACTORS - M7A1 ph treatment:High | DO treatment:High SUBJECT_SAMPLE_FACTORS - M7B5 ph treatment:High | DO treatment:High SUBJECT_SAMPLE_FACTORS - M7C6 ph treatment:High | DO treatment:High SUBJECT_SAMPLE_FACTORS - M7D7 ph treatment:High | DO treatment:High SUBJECT_SAMPLE_FACTORS - M7D1 ph treatment:High | DO treatment:High SUBJECT_SAMPLE_FACTORS - M8A6 ph treatment:Low | DO treatment:High SUBJECT_SAMPLE_FACTORS - M8B3 ph treatment:Low | DO treatment:High SUBJECT_SAMPLE_FACTORS - M8C6 ph treatment:Low | DO treatment:High SUBJECT_SAMPLE_FACTORS - M8B2 ph treatment:Low | DO treatment:High SUBJECT_SAMPLE_FACTORS - M8D7 ph treatment:Low | DO treatment:High #COLLECTION CO:COLLECTION_SUMMARY After each crab completed the treatment for the predetermined length of time, CO:COLLECTION_SUMMARY crabs were frozen whole specimen at -80°C and shipped to the West Coast CO:COLLECTION_SUMMARY Metabolomics Center. CO:SAMPLE_TYPE Whole Animal #TREATMENT TR:TREATMENT_SUMMARY 15 crabs were placed into 1 of 4 treatment groups: High pH:High Dissolved TR:TREATMENT_SUMMARY Oxygen, High pH:Low Dissolved Oxygen, Low pH:Low Dissolved Oxygen, Low pH: High TR:TREATMENT_SUMMARY Dissolved Oxygen. Crabs were subjected to their treatment group for 30-33 days. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 15mg of whole crab was placed into a 1.5mL ependorph tube. 2 x 3mm grinding SP:SAMPLEPREP_SUMMARY beads were added to each sample. 225 µL of cold MeOH with quality controls was SP:SAMPLEPREP_SUMMARY added to each samples. Batches of samples were ground with GenoGrinder for 30 SP:SAMPLEPREP_SUMMARY seconds at 1500 rpm. 750µL of methyl tert-butyl Ether (MTBE) was added to each SP:SAMPLEPREP_SUMMARY sample. Samples were vortexed for 10 seconds and then shaken at 4°C for 5 SP:SAMPLEPREP_SUMMARY minutes using an Orbital Mixer. 188 uL of LC-MS grade water was added to each SP:SAMPLEPREP_SUMMARY sample. Vortex for 10 seconds and then centrifuged for 2 minutes at 14,000 rcf. SP:SAMPLEPREP_SUMMARY 2 x 350µL aliquots were removed from the top, organic layer, one submitted for SP:SAMPLEPREP_SUMMARY analysis and the other stored as backup in -20°C. 2 x 125µL aliquots were SP:SAMPLEPREP_SUMMARY removed from the bottom, polar layer, one submitted for analysis, the other SP:SAMPLEPREP_SUMMARY stored at -20°C for backup. SP:SAMPLE_RESUSPENSION After drying, samples were resuspended in 110 µL of 9:1 methanol:toulene with SP:SAMPLE_RESUSPENSION 50 nM CUDA as an internal standard. Samples were vortexed for 10 seconds, then SP:SAMPLE_RESUSPENSION sonicated in room temperature water for 5 minutes, then centrifuged at 16,100 SP:SAMPLE_RESUSPENSION rcf for 2 minutes. 50 µL of the supernatant was removed and placed in an amber SP:SAMPLE_RESUSPENSION vial for lipidomics analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 1290 UPLC CH:COLUMN_NAME Waters Acquity CSH C18 2.1x10 0mm 1.7µm Column CH:FLOW_RATE 600µL/min CH:COLUMN_TEMPERATURE 65°C CH:COLUMN_PRESSURE 500-1000bar CH:SAMPLE_INJECTION 1.67µL #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6530 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS N/A #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak Height MS_METABOLITE_DATA_START Samples M1A5 M1B4 M1C1 M1D1 M10A5 M10B3 M10C2 M10D5 M10A1 M11A6 M11B3 M11B5 M11D5 M11A3 M11B1 M12A3 M12B5 M12C7 M12D1 M12D6 M12D2 M12D3 M12D7 M13A6 M13B7 M13C7 M13D5 M13B2 M3A4 M3A5 M3B5 M3C4 M3C5 M4A5 M4B5 M4C2 M4C5 M4D6 M5A4 M5C5 M5D7 M5A7 M5D4 M6A3 M6B4 M6C3 M6D5 M6A6 M6B2 M6C4 M7A1 M7B5 M7C6 M7D7 M7D1 M8A6 M8B3 M8C6 M8B2 M8D7 Factors ph treatment:Low | DO treatment:Low ph treatment:Low | DO treatment:Low ph treatment:Low | DO treatment:Low ph treatment:Low | DO treatment:Low ph treatment:Low | DO treatment:High ph treatment:Low | DO treatment:High ph treatment:Low | DO treatment:High ph treatment:Low | DO treatment:High ph treatment:Low | DO treatment:High ph treatment:Low | DO treatment:Low ph treatment:Low | DO treatment:Low ph treatment:Low | DO treatment:Low ph treatment:Low | DO treatment:Low ph treatment:Low | DO treatment:Low ph treatment:Low | DO treatment:Low ph treatment:High | DO treatment:Low ph treatment:High | DO treatment:Low ph treatment:High | DO treatment:Low ph treatment:High | DO treatment:Low ph treatment:High | DO treatment:Low ph treatment:High | DO treatment:Low ph treatment:High | DO treatment:Low ph treatment:High | DO treatment:Low ph treatment:High | DO treatment:High ph treatment:High | DO treatment:High ph treatment:High | DO treatment:High ph treatment:High | DO treatment:High ph treatment:High | DO treatment:High ph treatment:High | DO treatment:High ph treatment:High | DO treatment:High ph treatment:High | DO treatment:High ph treatment:High | DO treatment:High ph treatment:High | DO treatment:High ph treatment:Low | DO treatment:Low ph treatment:Low | DO treatment:Low ph treatment:Low | DO treatment:Low ph treatment:Low | DO treatment:Low ph treatment:Low | DO treatment:Low ph treatment:Low | DO treatment:High ph treatment:Low | DO treatment:High ph treatment:Low | DO treatment:High ph treatment:Low | DO treatment:High ph treatment:Low | DO treatment:High ph treatment:High | DO treatment:Low ph treatment:High | DO treatment:Low ph treatment:High | DO treatment:Low ph treatment:High | DO treatment:Low ph treatment:High | DO treatment:Low ph treatment:High | DO treatment:Low ph treatment:High | DO treatment:Low ph treatment:High | DO treatment:High ph treatment:High | DO treatment:High ph treatment:High | DO treatment:High ph treatment:High | DO treatment:High ph treatment:High | DO treatment:High ph treatment:Low | DO treatment:High ph treatment:Low | DO treatment:High ph treatment:Low | DO treatment:High ph treatment:Low | DO treatment:High ph treatment:Low | DO treatment:High 1_Ceramide (d18:1/17:0) iSTD 249146 265706 246049 269769 248368 264694 255837 260382 261959 301819 240749 270220 243947 280156 265317 261165 241320 280689 296708 255021 295732 293748 283981 276550 284211 278112 280579 245322 262552 270999 258549 286705 267369 245067 274172 300165 277536 286706 298650 251269 265766 279576 296206 293016 276881 273662 255160 263140 232504 270454 290841 294337 285054 284107 304316 272510 273088 276425 255378 295824 1_CUDA iSTD 57490 58332 57769 55694 57428 58372 60194 58598 60106 64489 60601 59168 60242 57823 57431 59816 60544 62195 61076 60058 61566 61175 59667 59429 60742 60389 59456 56310 55244 59232 56247 57708 52758 50686 56340 59446 56767 60318 63955 54081 60915 56483 61028 62137 58840 60532 61603 56177 57362 61748 58445 59086 59192 58984 58618 58200 55167 63625 49499 56134 1_FA (16:0)-d3 iSTD 72481 81000 71144 91098 70786 87417 66622 75231 78305 110983 67966 82752 73225 98132 97276 96759 71028 95726 104256 84881 108027 104496 91268 95858 96921 83963 89020 78849 86878 86434 79808 94209 84262 90003 95653 107442 97214 89641 112472 87877 82404 104235 103424 107206 81463 83566 93709 83626 74578 100183 91207 94268 97284 93930 115954 91644 87847 79953 84992 83024 1_LPC (17:0) iSTD 30370 31824 29894 32981 29593 32185 29842 30665 31390 35567 30073 32569 28871 32852 31222 31119 30751 33337 34843 29647 36388 34705 34837 35070 34985 34011 34418 32075 31454 32452 32795 35522 31958 30992 33680 36044 33362 35884 37707 31925 32438 33448 36604 35927 34230 33453 34721 31916 26680 33161 34514 36136 34189 34252 36317 32506 33684 36523 31215 36583 1_LPE (17:1) iSTD 38491 40249 37163 42206 38575 41395 37887 38596 40760 47178 38849 40048 39231 44265 41655 41172 37691 42432 45271 39128 46688 45081 44162 43395 45837 42032 42022 40892 40991 40328 42424 43330 40250 38992 43243 44383 42184 46411 48872 40428 40846 41753 46815 47565 44680 42703 44779 39944 33412 39919 42675 45523 41156 42489 47117 39559 40953 46135 34349 45483 1_MAG (17:0/0:0/0:0) iSTD 437632 436345 400999 459713 412162 461027 392825 449824 451781 486701 424152 438304 429725 461627 454046 453316 414890 468140 485329 441668 483083 496453 486580 474944 494351 460011 457672 441856 451216 453364 455104 467313 448363 432671 476382 468518 466616 470550 500950 456810 427648 453446 497194 500382 463990 450055 484165 454083 387974 453602 472194 492795 463128 474893 505526 442662 457673 458046 392143 500040 1_PC (12:0/13:0) iSTD 2076 2424 2078 2454 2179 2331 2290 2262 2300 2667 2139 2133 2230 2398 2204 2321 2193 2279 2419 2371 2532 2356 2491 2391 2580 2376 2527 2209 2184 2360 2157 2389 2230 2364 2508 2625 2537 2336 2642 2219 2297 2405 2513 2482 2584 2448 2645 2534 2253 2306 2568 2482 2497 2356 2517 2318 2525 2494 2038 2768 1_PE (17:0/17:0) iSTD 46827 51343 44699 48406 43714 46962 45325 46302 48652 51905 45014 49533 52384 52667 50284 46021 45542 50506 51369 47183 52797 48251 62468 56274 57049 48853 51601 49466 50575 52753 50414 52295 46238 49215 56390 62255 56178 57986 55758 52364 57373 55898 55181 60190 54030 55304 56862 50738 44060 50319 55463 59199 61164 56783 58617 60936 54794 50680 37904 47221 1_PG (17:0/17:0) iSTD 288181 312558 285338 341246 281964 307405 311222 305868 319275 364329 290500 337158 294280 354735 340091 306918 292523 351434 361666 303487 361054 355501 347386 338611 357007 329500 351212 312909 320929 340102 317364 349362 297140 301735 346762 386709 348761 359093 385583 313618 331706 371265 359490 372018 351401 351385 320877 334381 263218 322888 367910 378401 351842 344748 373384 329176 314090 323442 277749 327093 1_SM (d18:1/17:0) iSTD 6221 5864 5700 5171 5278 5575 5993 5761 5924 5227 5585 6435 5407 5260 5170 4912 5871 5991 5926 5476 6478 5876 6589 6575 6206 7025 6604 5840 5085 6093 5730 6337 6848 5291 5650 6375 5756 6949 5718 5784 6894 5195 6131 6561 6312 6183 6014 6541 5028 5749 6964 6549 6235 6779 5740 5802 6090 6353 6284 7078 Ceramide (d34:1) 398 514 483 604 679 557 631 699 525 1104 484 500 561 667 1368 547 427 674 1244 586 526 501 419 434 1024 385 426 568 564 450 509 503 545 534 629 523 568 450 564 389 561 560 523 532 309 434 551 405 632 617 1242 484 728 491 654 819 550 488 628 604 FA (15:0) (pentadecylicacid) 5852 2960 2226 6847 2524 7227 2608 6342 2279 8976 2267 2575 5739 7197 10197 5979 6261 6817 11343 8696 4254 2932 6225 2798 10047 6534 2721 3177 2369 2454 7244 6539 6627 6399 6314 6728 8000 6571 7038 2253 2154 7851 8730 6126 1343 7647 7749 7260 10500 10306 7933 6546 7656 8228 10177 6789 7312 7251 7326 5631 FA (16:1) (palmitoleicacid) 670 2978 721 3103 1366 4630 3333 7828 889 9096 1198 1301 1179 4972 11742 2985 3427 3740 11012 7818 3561 3004 1854 978 12696 1257 1905 2592 1375 1071 4005 3139 3742 3380 6955 3829 4217 1512 4639 746 827 8067 4671 1749 966 4137 4976 3531 9363 8827 5933 3966 4641 4547 8476 5602 4980 5073 5211 6627 FA (17:0) (margaricacid) 7359 7633 6328 8976 6610 11080 8289 9406 7614 11748 6933 8708 9096 10540 12490 8815 8365 10370 18220 11732 10590 8611 10637 9433 17733 11164 9409 8987 7401 7417 9231 10356 8458 8403 7603 8139 11272 8663 11831 6539 7015 10356 13745 7982 6906 8254 9685 8121 11260 13543 9710 8677 10222 9695 13997 7281 8697 7614 9510 6853 FA (17:1) (heptadecenoicacid) 455 1181 791 1441 472 1824 1599 2691 924 2841 804 1034 998 3014 2850 1589 695 1053 4005 2475 1420 1429 705 1030 4582 950 1293 804 914 665 828 1267 862 1198 1609 1452 1518 888 2573 843 828 2964 2608 1201 536 760 1582 1095 2396 2322 867 711 1447 931 3225 1537 1243 1427 1400 3251 FA (18:0) (stearicacid) 574946 557216 489625 685600 645664 608106 494621 501265 528095 620572 521226 688018 968901 826990 727774 645002 703372 935011 647335 652341 1002376 594128 1562317 1121616 1124395 1066935 809026 710268 623758 702249 942609 913384 768413 664358 467669 661300 1137222 811495 908273 505148 526440 632600 810467 904783 664222 454536 791223 824879 843014 1160126 822266 857699 962881 937476 981119 570425 805269 797188 872934 695953 FA (18:1) (oleicacid) 9671 16464 8687 16113 13004 17942 10788 16966 12570 18453 10387 17818 20118 23376 31734 17695 13178 20550 28703 20805 28868 15903 16985 22417 31763 19805 18766 21617 14904 13755 18167 19005 15180 16030 15421 17663 63595 15896 21930 10145 10675 16880 22592 18900 13028 11666 21831 15462 22969 30509 29313 15630 22673 21142 30364 16910 15941 17281 19397 17408 FA (18:2) (linoleicacid) 1438 4881 1264 3511 2060 4843 1691 4648 2608 5424 2036 2932 3075 4699 6563 3975 1867 3599 8352 5397 4250 2680 2445 2354 7055 2831 2649 4025 2607 1739 3153 2607 2350 3236 3479 2686 9402 1984 3947 1817 1566 4153 4860 2155 1859 2228 3061 2086 4185 4327 4264 2152 3599 2925 6653 3197 3089 3515 3695 3304 FA (18:3) (linolenicacid) 3016 1472 1136 3692 971 5092 2622 5142 1549 5420 2882 3166 1208 3493 4261 4182 1224 3402 8292 6865 2920 3269 1472 1465 6013 3015 3019 3043 3242 990 4392 1288 912 3669 3775 1428 3679 805 4087 1135 1131 4261 4301 1257 1034 1334 2868 847 3410 3457 1073 1104 3088 1109 5985 1668 3785 3663 3009 5514 FA (20:0) (arachidicacid) 10697 10220 9196 10965 10276 10549 8665 8669 9291 10769 9958 10978 14491 12209 12539 9841 11884 24952 10764 10937 15109 10252 585978 15599 15178 14949 12080 11181 10273 10429 14008 13853 11852 10657 9293 10609 16930 12187 12803 7900 9088 10855 12139 12630 10386 8304 12089 13823 13498 17340 13151 12911 14496 14018 14137 8904 17037 11888 13096 10712 FA (20:1) (eicosenoicacid) 4581 15947 10317 30803 10369 69438 32919 77066 21430 97530 11634 39617 12024 56856 49888 33315 21634 35626 174688 84191 24081 34025 11769 16811 192022 45243 43181 21345 27531 18769 10031 22342 12742 28501 29281 21434 22929 10510 48827 8701 11818 53969 116112 12873 11303 17917 24639 9728 34769 44039 3255 10185 24903 8894 100213 27942 15904 27966 38523 2813 FA (20:2) (eicosadienoicacid) 1646 7480 4124 11957 4166 17472 8981 24227 8809 41650 5389 13426 4136 19222 19782 10949 7758 13846 45624 22774 8560 15368 5343 7502 51414 14533 12153 8566 11400 7306 4377 7912 6907 11487 11032 8290 9558 3282 18632 4072 5612 21111 32736 5375 5107 8395 8727 3868 13804 13651 867 3205 9948 3943 28205 10850 6958 9985 19535 534 FA (20:3) (eicosatrienoicacid) 469 667 637 1012 635 1641 728 1712 814 2913 555 1652 611 1523 1745 1001 887 1450 3571 2705 758 1622 666 1059 3144 1132 1540 949 1293 726 526 829 881 1628 1227 823 1088 589 2176 578 951 2227 2269 770 586 783 1068 783 1458 1217 519 788 950 657 2482 972 649 812 1257 618 FA (20:3) (homo-gamma-linolenicacid) 945 4489 3949 6272 1630 9920 5448 11882 5971 18207 3962 7809 1678 9511 10628 5620 5936 7865 22236 16497 5415 9066 3934 5798 19139 8631 6912 4998 6543 5046 3438 5838 4813 8372 6824 5384 6197 1681 11127 3357 4369 12412 14619 3952 3893 5240 7108 3095 9153 9724 771 1709 6253 1693 15680 5978 4702 5290 10232 647 FA (20:4) (arachidonicacid) 4107 10973 7904 21034 8009 18374 13551 17948 16984 17578 6575 9524 6933 37214 27109 16813 10193 15302 40551 23188 14103 14371 8056 9248 48537 11525 13973 9191 17164 11372 8058 13375 7347 13535 16466 11941 15675 6412 24598 6327 6708 35198 32673 7446 8446 10075 11621 7109 16294 25008 21421 5958 10897 5779 46602 13948 9055 9137 16254 1229 FA (20:5) (eicosapentaenoicacid) 21962 133072 103528 227069 75317 163875 103860 197151 168725 326016 76604 112703 44369 421764 315337 155849 99202 206756 498490 311032 140060 212926 82319 115197 368013 137207 161955 66469 208139 105363 78547 138474 61967 176559 181961 153395 205383 38647 309031 50102 48846 438956 349954 66095 85203 102954 151177 70096 201689 299332 79271 42295 145549 44646 514370 140077 83125 77392 194582 7780 FA (22:0) (behenicacid) 1820 2731 1517 1923 2341 1412 2446 1485 1431 2594 1621 1906 2840 2406 3493 2542 3064 6149 2571 2800 2225 1686 177543 2607 2943 1565 2339 3242 1546 2490 2515 1713 1722 2492 2677 2198 2886 2615 1831 2279 1495 1308 1887 2554 2000 3059 1959 2962 2337 4789 3041 1644 2448 1782 2435 3164 1937 1662 2752 2631 FA (22:2) (docosadienoicacid) 289 380 402 632 597 2299 939 2155 643 2851 385 1116 604 2398 2491 1065 681 770 5479 2536 1098 771 429 509 5797 991 1131 662 660 590 382 793 567 712 816 822 918 353 1236 387 486 3017 3278 546 394 522 822 403 786 2190 357 410 903 434 2451 863 569 1048 1048 354 FA (22:6) (docosahexaenoicacid) 10333 50170 35801 91981 20049 169731 91914 172794 74523 136150 32253 96963 31697 215921 175879 93536 78350 115126 585860 289808 70664 146139 34037 67999 462825 123107 129430 59239 93604 57120 37647 74659 38281 114053 101723 68514 73152 21408 191415 26820 37411 254579 346862 37760 47683 53487 90830 28291 106209 172145 36629 27365 86292 15174 344100 81463 47132 90723 112166 6565 GlcCer(d14:1(4E)/20:0(2OH)) 1191 3155 3450 5950 2952 2405 1358 1080 1820 4114 2063 2027 2733 4349 4763 6506 1854 3111 3235 1603 2608 2719 1391 1220 818 1156 1622 2780 3803 3403 1859 2606 1091 3520 2127 3746 3178 1198 3882 1791 1519 4298 1497 2120 2075 2972 2795 1429 3253 2338 677 1799 2668 1548 2974 3459 2673 1498 2605 230 LPC (16:0) 789 2813 2177 4223 1453 1278 1210 1128 2597 3281 1309 1274 1219 5991 3958 2409 1206 2763 1429 2091 2387 2365 1356 1642 1144 1305 1322 898 2994 1613 1829 1806 917 1888 2174 2728 3907 632 3833 1191 1088 5897 1736 1043 1448 1427 1536 1626 2291 3842 1209 1185 1774 1186 5067 2372 1323 1130 2208 428 LPC (20:3) 352 886 827 975 712 541 532 451 977 1017 543 601 493 1224 1246 616 559 765 599 799 835 708 520 716 582 638 461 514 858 514 640 650 523 618 588 672 1135 406 998 437 387 1199 638 556 677 588 577 455 668 1063 437 477 593 427 1057 783 661 423 613 425 LPE (16:0) 1236 4908 4605 7187 2586 1890 1710 1664 4256 6022 2495 1938 1314 8522 5910 2978 1328 4362 1757 2495 3512 3408 2919 3151 1551 1860 1664 1362 5553 2322 3073 2827 1409 2790 3381 4064 7067 1324 7045 1464 1313 9038 4501 1532 3088 2271 2720 2495 3839 6208 1786 1689 3251 2041 8811 3165 2176 1639 3112 384 LPE (20:4) 504 554 601 660 664 590 616 650 532 1197 593 536 608 730 805 518 491 829 713 587 577 618 545 504 881 661 458 541 744 524 550 556 575 532 540 596 592 512 731 477 528 736 736 555 611 530 500 724 568 607 657 635 608 587 564 615 554 505 595 582 PC (32:0) 324 731 639 1014 680 726 383 610 620 1252 503 534 717 1039 1205 1017 377 666 616 657 550 756 421 495 482 323 472 524 1026 559 756 537 384 950 665 859 640 285 914 351 383 1078 523 497 525 654 553 485 677 725 634 450 708 438 989 698 545 493 759 160 PC (32:1) 552 881 996 1494 752 671 498 561 745 1668 743 597 861 1466 1682 1783 629 1104 1011 847 883 1129 671 429 377 562 623 682 1206 849 717 841 378 1080 914 1510 1517 379 1452 591 432 1503 547 531 694 839 858 598 1120 791 1628 659 802 635 1070 1084 746 567 1041 305 PC (32:2) 299 639 416 685 467 395 516 554 592 1262 387 368 436 982 866 1109 444 622 674 600 552 557 462 392 471 350 329 477 789 486 410 508 298 576 494 836 910 287 935 400 393 904 512 403 479 545 578 348 578 572 343 342 510 319 840 674 496 346 521 295 PC (34:1) 588 1980 1870 3217 1736 1343 981 1034 1318 3567 1461 1167 2010 2299 3187 3021 1054 2061 2114 1881 2006 2138 1188 1138 857 770 1197 1329 2710 1837 1709 1813 919 2246 1878 2427 2434 906 2709 1229 1069 2808 1189 1420 1630 1800 1325 1176 2397 1939 22378 1176 1871 980 2616 1776 1520 1112 1957 278 PC (34:2) 359 728 826 1042 534 466 404 490 510 1023 425 482 537 1031 933 1135 487 731 633 479 659 654 498 430 321 419 431 439 898 551 482 448 395 591 526 808 818 304 836 411 444 936 467 510 495 730 391 465 894 651 839 379 792 526 814 631 632 399 797 244 PC (34:3) 428 1024 832 1328 668 578 318 381 671 1530 636 695 789 1027 1303 1224 414 1048 907 770 919 1000 616 472 285 361 594 680 1079 660 585 716 451 962 737 1114 1081 298 1305 470 524 1255 504 630 513 972 727 443 1118 762 444 387 908 506 897 1004 581 541 1113 228 PC (34:4) 372 589 602 1190 558 376 338 374 472 1611 459 433 628 1235 1471 1410 664 844 887 624 876 598 450 288 329 273 498 380 920 547 395 539 356 778 683 1296 1014 310 884 644 400 1152 437 378 350 602 681 423 965 628 481 346 583 334 738 944 539 418 804 166 PC (36:4) A 881 2627 2510 5210 2494 1505 1385 786 2076 5149 2183 1693 2347 4001 4363 5239 1660 3636 2603 2298 3613 2700 1573 1089 441 788 1550 1590 4113 2424 1840 2109 893 3599 2139 4005 3053 930 4415 1566 1222 4417 1288 1554 1944 2315 2501 1575 2877 2202 575 1518 2717 1447 3421 3229 2260 1329 3264 181 PC (36:4) B 500 1239 1082 2883 1321 883 843 671 1156 1830 1072 749 1098 2393 2039 2833 890 1530 1600 1149 1312 1196 1082 547 551 489 800 1245 1660 1377 960 1145 684 1582 1273 1981 1636 567 1800 873 894 2211 869 711 1031 1163 1103 803 1648 1393 614 874 1275 910 1693 1730 1227 739 1515 241 PC (36:5) A 338 663 695 1297 578 468 284 259 528 1036 434 483 532 993 1193 1054 557 943 706 547 940 622 548 474 222 300 433 514 872 662 644 560 323 663 707 1033 753 317 961 364 451 1116 353 452 407 621 657 381 569 743 239 483 545 390 681 863 521 500 600 181 PC (36:5) B 3951 13908 13022 29753 13340 7364 6533 3270 10869 27830 10076 8684 11644 22195 24022 28679 8077 18328 13217 11037 16788 13910 8168 5528 1698 3403 7416 8806 22419 12666 9826 10902 4222 19922 11165 21072 16600 3918 22943 7156 6073 24082 5785 7891 9177 11987 13127 7021 14329 10977 2499 7458 17000 7092 17597 18341 10927 6267 16660 179 PC (38:5) A 367 925 983 1594 643 793 499 368 635 945 627 623 746 1059 1333 1260 591 914 775 622 691 700 438 486 372 379 476 453 1023 764 520 748 447 1194 660 1134 961 309 1377 489 475 1066 627 484 653 652 555 513 1121 663 643 625 690 377 898 1141 696 519 841 347 PC (38:5) B 380 704 524 1007 487 489 542 295 442 930 405 403 581 1022 819 1042 324 916 647 599 693 624 458 390 333 262 587 412 624 617 449 478 317 614 556 914 646 385 961 585 522 764 412 389 455 554 619 486 580 555 1100 375 591 510 724 811 472 439 704 307 PC (38:6) 1766 9036 8989 18890 5593 4759 3624 1655 4812 13758 5183 3271 6027 11941 11096 14788 4729 9453 5604 5263 7610 7759 3988 3237 1086 1507 4237 4022 12648 6955 4902 6087 2502 11181 5981 11103 11249 1865 12875 3062 2864 14281 3460 3279 5111 5037 5712 3258 9404 8530 3609 4461 6711 2855 8704 10430 5263 3449 8293 190 PC (40:7) 293 745 640 1430 558 545 402 308 528 967 543 482 691 997 1060 1238 503 796 697 528 731 710 424 372 269 287 401 467 913 658 568 554 255 818 649 1060 790 449 1078 469 351 958 412 412 565 561 531 424 739 697 1395 542 580 388 636 928 512 467 614 157 PC (o-32:0) 421 678 562 789 647 595 671 618 587 351 505 535 561 828 868 316 637 574 640 235 678 403 584 635 720 546 229 299 705 590 340 599 278 693 645 294 752 444 392 490 524 818 716 333 506 584 548 485 265 622 1237 607 843 644 796 748 535 411 668 422 PC (p-32:0) or PC (o-32:1) 711 963 1018 1396 904 1377 1196 718 1286 1588 1161 935 1261 1633 1214 1173 941 878 888 1245 1832 1942 1028 944 1626 1005 1108 1079 1245 1613 1130 1778 719 867 921 1393 1573 563 1659 760 792 1620 819 799 1382 1129 1579 950 1362 1464 3692 1121 1525 617 1433 1883 985 1342 1119 168 PC (p-34:0) or PC (o-34:1) 269 676 781 1240 648 796 618 773 605 1875 647 659 644 1316 1267 1426 460 974 875 877 938 879 408 443 945 483 558 589 927 742 533 682 541 788 788 1068 998 455 1264 433 541 1352 799 642 644 925 838 421 945 721 370 532 857 456 1090 1056 615 494 649 181 PC (p-34:1) or PC (o-34:2) B 743 1700 1628 2747 1991 1642 1341 1224 1447 3440 1274 1442 1579 3649 3192 3329 1258 2078 1348 1940 2192 2280 1091 1472 1940 1367 1491 1396 2499 1766 1403 1859 1066 2000 2217 3365 2556 791 2589 789 1364 3598 2065 1372 1598 1841 1691 1013 2519 1934 272 1327 2382 1183 3035 2994 1188 1204 2326 154 PC (p-36:3) or PC (o-36:4) 293 535 518 852 563 539 480 489 439 841 435 398 516 1243 950 1016 457 777 653 528 723 520 334 371 946 438 430 480 626 520 405 671 408 659 751 794 727 298 835 430 515 843 537 393 505 577 495 351 781 564 299 529 618 419 905 844 620 345 577 216 PC (p-38:4) or PC (o-38:5) A 259 653 745 899 533 530 614 562 667 1181 407 533 613 959 1117 856 455 764 645 691 726 613 369 382 548 375 567 421 763 673 558 646 478 831 655 789 718 311 922 387 424 1097 647 571 589 681 494 490 892 548 460 510 584 501 1011 1083 489 432 606 157 PC (p-38:5) or PC (o-38:6) 3013 11776 14423 17645 8866 10239 8691 9631 7883 25450 7267 6833 8291 15568 18536 16263 6809 13105 11717 9533 13800 11136 5508 6163 11180 5026 7922 7640 13163 10665 6856 10301 6765 13781 10380 15109 12218 2878 16579 5632 7039 18916 10168 7443 7908 8835 9866 4933 15298 11753 1395 7487 11425 5558 15066 15532 7918 6282 9963 231 PE (36:4) 343 819 753 1383 715 491 497 437 534 966 490 501 653 967 840 1309 505 883 863 691 680 690 489 510 506 311 470 571 883 728 556 603 407 784 821 971 902 503 867 526 443 1238 474 451 698 739 696 522 913 658 498 574 711 611 944 936 834 502 923 319 PE (38:4) B 295 656 479 1049 545 430 430 371 474 899 381 411 515 779 734 1161 368 600 617 635 602 466 437 408 369 368 441 493 750 552 474 530 266 496 547 730 750 281 761 465 410 924 421 338 482 522 597 486 688 595 544 527 516 478 740 790 582 401 522 216 PE (38:6) 1505 4358 3794 7374 3382 2605 1178 1496 3263 5687 2707 2195 2938 5656 5036 5139 2053 3878 2052 2584 3412 4802 2229 2541 1268 1312 2143 2381 5695 3075 2847 3405 1403 4126 3123 4716 5289 1382 6271 1755 1639 6908 2296 2394 2732 2471 3018 2320 3666 4523 14390 2472 3454 1952 5459 4366 2369 2065 3984 358 PE (p-36:1) or PE (o-36:2) 578 989 862 1735 973 962 1088 863 922 1600 803 726 868 1482 1635 1321 703 895 1213 1138 909 1185 651 590 850 650 772 708 1027 908 732 920 425 1175 1006 1132 1331 530 1428 741 662 1022 798 686 649 748 909 542 988 1294 1236 868 1232 576 1419 1200 844 696 1179 276 PE (p-36:2) or PE (o-36:3) 1665 3689 2961 7067 3257 3488 3380 3251 3721 8282 3767 3327 4305 8909 6028 10458 2245 4356 5160 4516 4156 4594 2002 2765 2646 1782 3068 3792 4310 3539 3498 3971 2354 3697 3636 4833 3884 1173 6141 2299 2208 6655 3478 2626 2069 3593 4226 1849 4864 4174 1429 2710 4165 2021 6101 4906 4279 2730 3753 239 PE (p-36:4) or PE (o-36:5) 354 627 703 980 592 571 537 458 658 1004 466 589 658 1445 1138 1540 449 840 1003 689 642 708 440 475 673 381 585 800 956 736 462 740 428 1029 720 927 635 328 1030 464 422 872 745 452 515 770 864 442 1047 885 669 551 661 500 1220 848 615 573 706 196 PE (p-36:5) or PE (o-36:6) 1460 2892 2548 3625 2300 1900 1466 1755 2219 4732 2165 2701 2693 4836 4215 6475 1950 2838 3100 2314 2421 2645 1581 1441 1886 1720 1911 2516 3556 2521 2144 2447 1678 3574 2408 3082 2071 1098 3823 1419 1897 2672 2203 1974 1548 2347 2778 1596 3061 2511 2573 1884 3498 1840 3620 3161 2187 1709 2762 613 PE (p-38:2) or PE (o-38:3) 551 1788 1960 2836 1888 1746 1149 1051 1146 4284 1122 808 1359 3227 2529 2973 641 1237 2492 2403 2313 2199 788 626 899 771 1189 1026 2228 1771 871 1432 655 2170 1962 2249 1535 1082 2998 529 779 2188 1879 996 852 941 1767 661 1452 2359 819 1536 2245 692 2990 2156 1711 1027 1476 884 PE (p-38:3) or PE (o-38:4) 469 697 833 1461 771 814 788 635 854 835 337 427 1007 1506 637 1523 496 475 580 947 723 507 469 513 601 520 565 818 991 819 366 679 543 859 374 609 434 327 1399 542 493 560 699 635 570 363 402 449 996 818 276 396 937 490 1284 1101 735 469 890 210 PE (p-38:5) or PE (o-38:6) 3184 5399 6984 11777 7759 6700 2862 6264 7153 16381 6278 4374 8738 11029 13602 14631 6263 10074 7272 5762 6184 12523 5207 5606 7743 3801 5347 7199 11009 7705 7332 7120 4856 8145 8766 7530 9332 2313 13477 4720 3833 11319 7437 6772 6822 7364 7508 3786 10276 8310 942 6271 7085 4074 13874 7332 4901 5434 5042 234 PE (p-38:6) or PE (o-38:7) 4964 13659 12240 19955 10526 9488 5886 7642 11619 20466 9768 10072 12162 22068 18311 23126 7394 10471 9082 9296 11302 14118 6670 8115 7030 7230 8255 9351 17275 11490 9944 12069 5936 14699 11240 13890 10807 4017 19068 5349 7142 14903 10198 8894 8446 9014 12502 5958 13212 14086 7550 8607 16452 6507 20408 13869 8662 8074 11279 337 PE (p-40:5) or PE (o-40:6) 524 1082 1005 1644 1320 852 934 817 932 1931 960 835 791 2179 1839 1400 636 1237 1295 835 1582 1521 683 902 1150 667 799 822 1608 1127 756 1403 666 1203 1332 1662 1360 536 1876 620 603 2307 1164 1069 859 1024 1272 718 1168 1088 5927 866 1445 676 1573 1261 655 877 976 187 PE (p-40:6) or PE (o-40:7) 1939 4738 4441 7488 4660 4233 3158 3300 3793 8886 3460 3082 3989 9743 6230 8419 2761 3710 4914 4016 6355 5535 2410 3259 3525 2497 3154 2566 6472 4416 3544 4816 1749 5409 5050 5567 4472 1359 8071 1969 2337 6686 3996 3298 3530 2833 4513 2182 3834 4833 1587 3298 5728 2098 8154 6071 3285 3530 3990 288 CSH_negESI #223 1187 1271 1312 1161 3231 1263 1044 952 1228 859 1255 1092 882 1118 1076 1233 964 1204 915 1259 1358 1030 957 1323 1130 1556 1053 1348 1208 1251 1089 1201 1276 942 1389 1046 1086 1154 825 1162 1015 848 1351 1004 1072 1264 1150 1010 1063 1004 938 1250 952 811 1238 1418 1240 1087 1139 1385 CSH_negESI #527 427 971 963 1126 376 526 354 520 840 1084 472 634 486 1561 1113 757 540 767 575 513 660 734 750 505 534 695 532 787 375 528 503 444 355 429 858 961 870 533 477 1187 759 391 664 634 586 610 818 1037 1599 565 796 472 1190 924 570 654 663 CSH_negESI #530 448 1019 878 1516 614 1615 984 2057 1132 4092 766 1231 531 2702 1999 1315 688 980 4734 1950 962 974 1197 711 4803 1144 869 674 964 835 702 937 750 1132 1188 879 1161 686 1669 611 561 2777 1450 725 581 677 1248 629 1259 1827 1535 586 1096 953 2343 957 829 1204 992 411 CSH_negESI #590 428 1024 816 1343 690 578 506 416 642 1473 692 654 789 1183 1303 1244 641 962 907 770 878 1000 545 549 285 366 594 680 1145 669 705 716 537 1068 710 1114 1081 403 1305 534 476 1191 567 630 619 869 873 526 875 762 400 542 1016 602 897 1004 595 541 886 193 CSH_negESI #615 607 829 736 1079 799 759 618 678 712 1145 749 675 700 1066 959 1188 735 697 647 640 784 773 566 536 658 657 727 749 997 472 675 856 658 792 852 693 697 494 943 545 754 938 691 679 692 712 787 598 817 904 713 645 849 637 1007 870 839 796 820 509 CSH_negESI #628 268 922 652 902 446 578 447 524 447 862 451 332 544 738 1122 789 398 856 743 568 633 454 380 401 396 273 379 371 798 453 320 466 317 685 476 583 543 350 1043 311 348 729 567 361 390 334 481 263 659 552 301 343 505 344 792 662 342 356 678 260 CSH_negESI #668 675 898 445 799 726 733 841 319 615 647 280 281 611 918 732 978 277 453 834 594 547 256 721 775 884 199 306 405 675 704 435 911 215 496 805 852 629 326 685 581 499 1068 849 680 453 144 950 568 908 393 464 661 1065 724 854 953 366 752 452 290 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name InChI Key quantified m/z rtimes 1_Ceramide (d18:1/17:0) iSTD ICWGMOFDULMCFL-QKSCFGQVSA-N 586.4974_610.5417 6.155 1_CUDA iSTD HPTJABJPZMULFH-UHFFFAOYSA-N 339.2654 0.59 1_FA (16:0)-d3 iSTD IPCSVZSSVZVIGE-FIBGUPNXSA-N 258.252 2.45 1_LPC (17:0) iSTD SRRQPVVYXBTRQK-XMMPIXPASA-N 568.3617 1.88 1_LPE (17:1) iSTD LNJNONCNASQZOB-HEDKFQSOSA-N 464.2782 1.35 1_MAG (17:0/0:0/0:0) iSTD SVUQHVRAGMNPLW-UHFFFAOYSA-N 403.3076 3.09 1_PC (12:0/13:0) iSTD FCTBVSCBBWKZML-WJOKGBTCSA-N 694.4663 3.59 1_PE (17:0/17:0) iSTD YSFFAUPDXKTJMR-DIPNUNPCSA-N 718.5391 6.47 1_PG (17:0/17:0) iSTD ZBVHXVKEMAIWQQ-QPPIDDCLSA-N 749.5347 5.2 1_SM (d18:1/17:0) iSTD YMQZQHIESOAPQH-JXGHDCMNSA-N 775.5963 5.26 Ceramide (d34:1) YDNKGFDKKRUKPY-TURZORIXSA-N 572.4774 5.8 FA (15:0) (pentadecylicacid) WQEPLUUGTLDZJY-UHFFFAOYSA-N 241.2164 2 FA (16:1) (palmitoleicacid) SECPZKHBENQXJG-FPLPWBNLSA-N 253.2167 1.81 FA (17:0) (margaricacid) KEMQGTRYUADPNZ-UHFFFAOYSA-N 269.248 2.94 FA (17:1) (heptadecenoicacid) QSBYPNXLFMSGKH-CMDGGOBGSA-N 267.2325 2.21 FA (18:0) (stearicacid) QIQXTHQIDYTFRH-UHFFFAOYSA-N 283.2654 3.25 FA (18:1) (oleicacid) ZQPPMHVWECSIRJ-KTKRTIGZSA-N 281.2485 2.68 FA (18:2) (linoleicacid) JBYXPOFIGCOSSB-XBLVEGMJSA-N 279.2327 2.03 FA (18:3) (linolenicacid) DTOSIQBPPRVQHS-PDBXOOCHSA-N 277.2166 1.55 FA (20:0) (arachidicacid) VKOBVWXKNCXXDE-UHFFFAOYSA-N 311.2951 3.84 FA (20:1) (eicosenoicacid) BITHHVVYSMSWAG-KTKRTIGZSA-N 309.2799 3.32 FA (20:2) (eicosadienoicacid) XSXIVVZCUAHUJO-HZJYTTRNSA-N 307.2639 2.89 FA (20:3) (eicosatrienoicacid) AHANXAKGNAKFSK-PDBXOOCHSA-N 305.2466 2.47 FA (20:3) (homo-gamma-linolenicacid) HOBAELRKJCKHQD-QNEBEIHSSA-N 305.2479 2.31 FA (20:4) (arachidonicacid) YZXBAPSDXZZRGB-DOFZRALJSA-N 303.2325 1.89 FA (20:5) (eicosapentaenoicacid) JAZBEHYOTPTENJ-JLNKQSITSA-N 301.2173 1.46 FA (22:0) (behenicacid) UKMSUNONTOPOIO-UHFFFAOYSA-N 339.3248 4.5 FA (22:2) (docosadienoicacid) HVGRZDASOHMCSK-AVQMFFATSA-N 335.2947 3.46 FA (22:6) (docosahexaenoicacid) MBMBGCFOFBJSGT-KUBAVDMBSA-N 327.2332 1.68 GlcCer(d14:1(4E)/20:0(2OH)) YYILQTLJZBSOCA-IMJQGFQJSA-N 750.5315 4.99 LPC (16:0) ASWBNKHCZGQVJV-HSZRJFAPSA-N 554.3442 1.51 LPC (20:3) BBNHCUBQEQJHIG-FZZJNMCHSA-N 604.3585 1.45 LPE (16:0) CKPBBEOJHAPPBT-HXUWFJFHSA-N 452.2759 1.53 LPE (20:4) JPNPIRVRGLGTRE-YSKCIPFOSA-N 500.2783 1.23 PC (32:0) KILNVBDSWZSGLL-KXQOOQHDSA-N 792.5766 5.64 PC (32:1) QIBZFHLFHCIUOT-NPBIGWJUSA-N 790.5577 5.08 PC (32:2) GPWHCUUIQMGELX-VHQDNGOZSA-N 788.5436 4.59 PC (34:1) WTJKGGKOPKCXLL-VYOBOKEXSA-N 818.5859 5.71 PC (34:2) JLPULHDHAOZNQI-ZTIMHPMXSA-N 816.5762 5.22 PC (34:3) CNNSEHUKQJCGTE-UPPWDXJYSA-N 814.5596 4.77 PC (34:4) YWDDIWXKFJEMKF-JTZVLWBESA-N 812.5443 4.5 PC (36:4) A IIZPXYDJLKNOIY-JXPKJXOSSA-N 840.5756 4.8 PC (36:4) B IIZPXYDJLKNOIY-JXPKJXOSSA-N 840.574 5.1 PC (36:5) A DYDDZDMJSQYFGN-OIVUZXIWSA-N 838.5601 4.41 PC (36:5) B DYDDZDMJSQYFGN-OIVUZXIWSA-N 838.5596 4.71 PC (38:5) A YLWBKBDNHWQEFU-YJXJLLHLSA-N 866.5911 5.14 PC (38:5) B YLWBKBDNHWQEFU-YJXJLLHLSA-N 866.5917 5.34 PC (38:6) PLZBTDKJYHXIEW-DZUXOTHRSA-N 864.5757 4.94 PC (40:7) BPUROMFCPFGBOT-ZEGPSQTJSA-N 890.5892 5.01 PC (o-32:0) SVWBXNAUENUONE-LDLOPFEMSA-N 778.5916 6.06 PC (p-32:0) or PC (o-32:1) KEVGQWGZKKFGDC-JCUPVDEDSA-N 776.5711 5.97 PC (p-34:0) or PC (o-34:1) QCGUXAIDEOWPBV-SNKLRXETSA-N 804.611 6.12 PC (p-34:1) or PC (o-34:2) B MBRHHFWRXQYYAN-RTVLTNFHSA-N 802.5944 6.03 PC (p-36:3) or PC (o-36:4) SOUZQPFUXRVDGK-KCTKZSJBSA-N 826.5953 5.5 PC (p-38:4) or PC (o-38:5) A DBQMOXDLWKVKKG-REWQMPQJSA-N 852.6111 5.54 PC (p-38:5) or PC (o-38:6) ATTCDOPAYPGSLE-LQULQHAGSA-N 850.5959 5.31 PE (36:4) DUQDVNACTOXOJA-KTKXOIIHSA-N 738.5047 5.24 PE (38:4) B ANRKEHNWXKCXDB-BHFWLYLHSA-N 766.5394 5.89 PE (38:6) VRBJSZDBPQLNEM-PFTGJCAASA-N 762.507 5.07 PE (p-36:1) or PE (o-36:2) OBAAWAYLQLYWNN-KHFVPPDWSA-N 728.5576 6.92 PE (p-36:2) or PE (o-36:3) XVXISDREVDGQPX-PISDLAQISA-N 726.5416 6.34 PE (p-36:4) or PE (o-36:5) UUYSKERSKRMYME-MAIXUNBTSA-N 722.5121 5.53 PE (p-36:5) or PE (o-36:6) RLLOITCRNQRGJD-DFAKUSJGSA-N 720.4963 5.09 PE (p-38:2) or PE (o-38:3) LZGIKQZCPKHHMV-NANSGXCVSA-N? 754.5687 7.07 PE (p-38:3) or PE (o-38:4) YHSWSUHZIXJBHZ-OWTAGOBYSA-N 752.5588 6.45 PE (p-38:5) or PE (o-38:6) KCNBSSYOJRUKOM-JALPNNRCSA-N 748.5273 5.58 PE (p-38:6) or PE (o-38:7) WVGALBKSWOUIEZ-XNHMFJFDSA-N 746.512 5.34 PE (p-40:5) or PE (o-40:6) DZPHTQGGRSWHLG-USOCFQKQSA-N 776.5602 6.23 PE (p-40:6) or PE (o-40:7) FIJFPUAJUDAZEY-MNDXXDKYSA-N 774.5435 6 CSH_negESI #223 unknown 325.1823 4.99 CSH_negESI #527 unknown 478.2875 1.69 CSH_negESI #530 unknown 436.2795 1.76 CSH_negESI #590 unknown 814.522 4.71 CSH_negESI #615 unknown 681.5073 4.99 CSH_negESI #628 unknown 734.5339 5.17 CSH_negESI #668 unknown 736.5342 5.88 METABOLITES_END #END