#METABOLOMICS WORKBENCH HaileyHeil_20190405_085240_mwtab.txt DATATRACK_ID:1693 STUDY_ID:ST001165 ANALYSIS_ID:AN001926 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 POSITIVE 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_CE (22:1) iSTD 314055 337498 317821 321255 308259 302244 338417 322590 321517 324556 329085 342478 352955 337389 322647 329949 319924 324808 336235 329979 334670 337234 343310 316754 303630 339971 357741 310216 335086 344369 305711 308240 273847 300750 305745 354213 325187 308830 328791 315232 351599 337881 320929 320025 324269 333403 357862 310882 312027 303828 349363 332128 336118 343666 312499 325060 314932 317050 339296 301934 1_Ceramide C17 iSTD 810716 873049 794668 896868 763623 841518 813363 843623 816907 902463 768169 878996 776968 880887 888396 847150 754592 833450 866906 799278 927214 903135 881972 908218 895283 898836 907763 837585 886070 876509 894482 845318 795570 830931 911140 986331 912351 869797 915320 861737 854563 934806 886175 876924 883131 861861 767996 836088 762529 826918 966305 890451 901567 917317 979851 886754 884659 809137 826673 952391 1_Cholesterol d7 iSTD 53054 54531 48612 52154 48629 55515 51742 56799 51713 53051 50002 57838 51279 52714 53455 50349 45149 54941 56383 53545 61180 60505 55740 57518 59284 59852 63874 53303 55967 59038 60035 53047 47999 55093 61421 60228 57075 59680 59033 56875 54885 55881 58590 57804 57458 56741 53947 52700 46181 50696 61271 55939 59572 60832 59430 55526 56368 52089 51081 61829 1_CUDA (pos) iSTD 327638 329207 327142 339908 333651 339125 383257 350035 365518 388755 340830 376244 358406 379978 372421 315155 361635 369108 370269 367773 376217 299977 355159 362151 378301 381521 367495 365755 329006 341636 308904 256483 281785 323294 354586 399960 364090 339611 387502 361408 386576 383486 359403 359316 353166 360051 358625 367509 348215 365501 375861 361798 370696 375372 370901 368723 357995 366557 362941 356381 1_DG (12:0/12:0/0:0) iSTD 122503 153911 130789 114396 128058 130837 136553 128154 129266 134135 123214 140489 125177 138387 122402 109558 117816 136462 139193 130086 162336 144573 138777 143871 143295 153752 157718 126812 131778 150612 129190 143391 139421 128615 140862 165265 134271 152720 133570 138156 151314 138039 140695 134208 138679 144327 139905 146943 120088 131051 158204 135301 151020 157480 138574 143202 127418 125951 139972 135311 1_DG (18:1/2:0/0:0) iSTD 257240 291496 275710 273189 254408 266339 286878 264141 273934 289122 256327 297324 272227 313974 281325 277910 256971 288591 283169 266368 325073 281034 299416 293617 301558 298668 310699 265734 294712 293786 293508 284256 259892 273687 285269 326705 297917 309909 306194 278820 304593 294494 291386 271573 285932 278833 282759 293745 259057 284725 309896 280741 318602 310021 297927 303772 276256 265167 286384 268697 1_iSTD iSTD SM (d18:1/17:0) iSTD 98584 117244 101395 142390 97861 112577 106144 109362 107380 136521 98247 109077 100959 138157 135217 131756 93662 113026 131752 109776 127822 122065 111968 116200 115799 112333 116189 108003 125842 114693 117381 116027 98569 113373 124832 142527 127553 105521 134519 109836 104824 147674 111704 111256 112039 110012 102568 108048 100375 113284 120141 118184 123080 115215 146130 132181 123259 101987 114790 118092 1_LPC (17:0) iSTD 26582 29689 25958 29922 24674 27580 26672 27700 27468 29064 23902 28486 25172 31455 28543 26194 23812 27842 28324 27347 32818 29511 29633 30444 30536 31197 32736 27619 28514 30003 29517 29398 27616 26763 30394 34036 31174 30600 30382 28666 27997 33668 29517 28832 28781 27860 28824 29618 25493 29343 30974 30540 31104 32512 31870 29652 30866 29137 32381 29747 1_LPE (17:1) iSTD 131780 139481 123349 139986 120531 135239 131676 136929 131887 141240 121709 138608 127090 138578 136609 132209 121183 134465 139185 127610 149387 139273 137719 141855 142546 141340 145549 132738 135937 138858 144195 135558 122159 130638 148189 159678 139380 138640 142622 135038 138471 143618 140910 140964 139695 134612 140205 131639 111159 124749 148003 148067 144100 148928 151078 136786 147223 138267 137456 151665 1_MG (17:0/0:0/0:0) iSTD 70277 72818 66649 60321 63484 70977 62381 66809 68256 68636 62025 73850 61525 74858 66451 64899 58038 66379 76512 66290 77217 77333 71016 70972 71093 59330 75077 64276 72620 72379 65498 70645 71393 67893 76315 79015 66431 73462 75266 63873 63323 68834 66144 71778 71330 67948 65693 64122 58912 65133 72844 65930 72867 73185 73753 70477 65932 61906 65665 62174 1_PC (25:0) iSTD 26847 28940 26359 31454 26722 28920 28062 28205 27167 29298 26224 29736 25978 29167 29864 30240 25877 29648 28489 27298 30664 31102 28752 30994 30575 30698 31694 27789 29522 31151 31485 30054 27484 27919 31655 34341 30478 30149 31933 29203 29106 33346 30982 30192 29199 29980 31322 29641 25486 27662 32063 30173 31944 32061 33751 31341 32354 28625 29460 33815 1_PE (17:0/17:0) iSTD 303192 366918 282104 334739 269051 310387 284978 313068 314349 342786 281783 328413 348500 372603 358792 335611 285721 305472 343822 302720 353660 305533 452281 393675 403253 322746 344764 327982 353256 367396 387909 337404 274612 330141 448211 490665 440676 402971 405815 376771 379636 422997 372520 394417 380422 390678 379807 339765 283105 339274 376953 428539 470375 388965 451811 470636 442387 309563 225922 326700 1_Sphingosine (d17:1) iSTD 50097 55161 48093 59591 52669 57950 51313 56347 56811 66151 52262 56314 56308 60100 59866 60619 49295 55269 60018 54084 60616 64341 54860 60108 59903 55417 56960 57761 56729 56440 60495 59563 53505 55469 60654 65221 61683 59171 61669 55076 56023 62655 57093 58958 54590 55891 63499 51752 45671 52238 59783 56525 55504 58470 63782 54265 57198 55355 51893 62469 1_TG (17:0/17:1/17:0) d5 iSTD 965388 1019110 838030 879278 562058 999278 929403 1053809 975204 1100501 914918 1115098 761684 843090 801993 1110485 928289 1049370 702358 1042861 965258 702249 957522 1028239 1073219 1007686 1182364 976591 1065389 1088848 1106875 985595 741780 999893 1249618 1300922 1097134 1138267 1247846 1173290 1156861 1228802 1248025 691088 1219247 1143942 1118414 1116492 934733 1068439 1220122 1079990 1150349 838122 773374 928702 828839 643006 559102 620885 DG (38:5) 551 873 452 937 995 1187 2738 1236 723 923 1048 667 887 1083 1167 1378 717 867 1328 1354 975 1339 642 1017 871 1013 833 823 754 1009 915 850 863 1002 877 921 1317 707 1040 714 734 1081 830 752 1105 701 805 1533 961 780 4533 621 806 775 1366 864 992 672 866 845 Gal-Gal-Cer(d18:1/16:0) or Lactosylceramide(d18:1/16:0) 952 1453 1664 2264 1621 1152 1240 1411 1080 3053 1056 1196 1711 1791 40629 2409 929 1370 1667 1349 2212 1288 1205 1320 4569 1011 1499 2443 1775 1545 1398 1868 1255 1487 1403 1729 2165 1092 1758 1186 1223 2065 1544 1242 1588 1340 1327 1755 1342 1785 1537 1020 1228 1137 1737 1922 1480 1016 2065 703 LPC (14:0) 801 2476 1160 2774 1585 1706 891 1096 1858 5071 1190 1034 1011 2372 1520 1941 970 1886 1462 1097 2776 1674 981 1207 1329 1093 1271 587 2623 1043 1634 1596 1047 1274 1820 1723 2643 582 1972 1110 750 3945 1096 1073 1154 1122 736 878 1313 2130 854 727 1369 1125 1846 1928 1005 1046 1656 505 LPC (15:0) 1276 3186 2381 4427 1328 1494 797 1386 2918 3590 1413 931 990 5933 3656 2522 1765 2907 2284 1645 2694 2260 1566 1244 1918 1107 1467 1212 2260 1519 1845 1732 834 1987 2236 2186 4375 502 3550 1646 1211 5589 986 921 1063 1046 1630 1117 2271 3828 1062 913 1704 1399 4985 3487 1215 1122 2469 704 LPC (16:0) 6210 40488 28592 62168 17718 14756 10523 9027 35510 40432 15023 12606 9979 90021 55268 29724 11256 33313 14768 25219 27689 26160 15339 18364 10327 12648 17540 8986 45350 18629 24039 21801 7915 26100 27917 38023 55434 4365 50488 12368 9789 97924 19295 9557 16779 15017 16507 12187 30095 52943 12270 9887 23225 11840 74708 33699 19585 10605 31594 2474 LPC (16:1) 916 2050 1922 3282 1389 990 564 612 1457 3515 1322 753 1039 2521 1954 1139 770 1208 826 773 1801 1534 841 866 807 658 879 601 1876 1218 1576 1208 585 1251 1217 1696 2184 541 2126 1087 676 2450 892 672 717 865 991 793 746 1757 1092 695 989 1148 2346 1715 968 731 1012 640 LPC (18:1) 905 3092 2119 5657 1842 2104 1220 1308 3155 4374 1366 1140 1364 7411 6169 2710 1207 3084 1168 2075 2628 2341 1895 1849 1676 1907 1682 1025 3309 1837 2234 1917 1248 2032 2405 3067 4221 1032 3937 1525 983 6483 2287 1148 1554 1428 1703 1610 1843 3522 27926 1790 1743 1574 4735 3641 2160 1024 2093 560 LPC (18:2) 633 1410 1063 1759 1126 966 934 1544 2010 3405 727 657 892 2220 1920 1408 806 912 955 1031 1100 920 1211 1118 1177 1092 743 1076 1457 731 1126 794 681 952 1096 1462 1971 632 1259 988 740 1612 737 1060 891 863 982 937 860 1787 5361 1477 1117 1026 1294 1256 1475 726 599 1113 LPC (20:3) 1346 6972 5659 9250 4666 3843 2551 1839 7870 8837 3896 3058 1663 12901 9864 4712 2496 4606 1179 4285 6143 4277 3623 5312 1100 1761 2828 1783 7542 3570 4892 3973 2531 4114 4380 6269 9781 1267 8361 2584 2834 12886 3360 1905 3380 3238 3462 2735 4322 7965 615 3137 4178 3746 8554 5788 3778 1600 2986 311 LPC (20:4) 661 2759 2321 3141 1911 1850 1228 1106 3377 9699 1327 1234 1152 4508 4961 1866 1107 1523 1243 1016 2251 1161 1349 1363 4176 1204 1031 1227 3578 737 1918 1115 764 1543 2111 2329 2818 692 2738 1376 1036 3854 2406 732 1394 1127 996 811 1011 3045 860 794 1297 1478 1779 3095 2140 754 1331 822 LPC (20:5) 3319 15520 12635 19645 9956 9538 2482 3626 10820 68803 5891 8380 5197 21776 11151 13951 4944 13700 4556 6432 13796 9012 4690 6061 8850 5438 6768 2641 14767 6158 9541 7661 2222 8448 7588 12308 13455 1058 14266 4403 3783 19236 8278 3562 8878 3660 7664 2065 5582 18395 2974 4652 8986 7520 15356 15786 8437 4481 5055 653 LPC (22:6) 3562 12991 10905 25578 10095 21006 5525 14560 10935 176205 6541 7779 4846 31219 21996 9682 5974 9646 10293 9949 13191 9718 6903 9181 19520 11394 5291 2364 15639 5698 10111 8681 2820 13315 8534 9775 19393 2698 16668 5191 2698 26519 19007 5503 6091 3356 9287 5774 6959 29626 8625 4195 7728 6398 20786 16311 7592 6756 7105 434 PC (28:0) 9074 39481 32325 104811 27109 24910 15556 13826 22741 189294 32327 17367 27596 123268 126513 126032 24743 46067 61175 48354 44891 48963 60042 14647 10462 10747 20339 18944 75308 28765 30114 23506 5862 65747 42848 64528 52912 8729 86318 15044 8544 139764 17697 21702 23870 24355 36242 19104 34044 36456 1980 15920 58160 12414 66900 49950 22592 23498 37684 1299 PC (30:0) 9141 32493 30296 89973 21848 30452 13586 13602 20253 104076 24067 17372 25622 83418 80868 96521 16568 34639 45781 43048 29231 42407 15164 10474 13269 10291 18879 18609 76172 26815 22803 21273 4858 62042 32941 51444 62680 8566 69603 17998 8982 108480 16786 16062 25385 28205 23301 17650 42028 36149 3497 17151 39056 14590 57108 37493 23914 18729 43289 1988 PC (30:1) 3101 6287 6101 18424 4716 4124 2810 1210 5736 21928 5748 3810 6315 27641 19594 23304 4813 8016 13313 7502 10124 7057 5824 1998 1789 2588 4736 3992 12494 4811 5188 4054 1879 12308 6478 12666 15874 2395 13577 4629 3422 18610 3499 2779 5456 4745 7218 4091 8889 5076 1004 3172 7760 3135 9403 11061 4536 3116 8428 827 PC (31:0) 5417 9877 8554 24691 7888 7904 7236 7068 8916 16649 7312 7576 9571 27331 21855 29664 7210 10864 15647 9978 10180 10805 7988 5252 8138 5381 8744 7721 15853 9817 8883 9200 4399 13652 10835 14908 14145 4270 18585 6970 5351 26650 7619 7002 9365 10125 9005 7830 13819 8801 1363 8668 10250 7041 14333 13049 9897 7387 12295 446 PC (31:1) 9478 17662 17057 59128 20212 19806 14274 7167 21526 39261 13544 13296 33704 82250 75783 92074 12904 29293 57029 30903 28285 19062 14603 8572 13590 8276 15910 19358 35995 23989 18582 21609 4910 23849 30356 39541 35696 7288 42365 17435 10123 66968 13220 11743 18927 18448 19775 13830 27579 24318 3498 14752 30105 13627 46444 35486 36051 16112 24343 1873 PC (34:2) 8020 20391 18059 45006 14890 13581 11252 8347 14126 50088 13077 14375 14999 41611 32907 49099 11290 23351 21801 21216 18455 19436 13900 10251 8593 8440 11620 12702 24330 15586 14464 13768 9816 24027 17360 21549 21398 8834 29239 12502 7603 44129 9891 9022 11921 13835 14373 11177 27449 16522 22245 11963 19292 11969 24833 24401 13368 11716 24870 9168 PC (34:3) 1018 5811 2984 16589 2836 3139 1367 3143 1040 10450 4017 1721 1642 8017 7721 5326 2421 3380 2034 2695 7339 6019 1193 1131 811 1183 1223 1880 6926 3873 3881 3675 1141 6423 5419 5240 5218 1259 6411 1548 1055 13615 1527 1902 2295 1887 4484 1216 5899 1704 1822 1550 3707 2230 4898 6053 3699 800 5453 704 PC (34:4) 2184 5729 5593 17949 4656 2624 1977 2427 4767 26790 4378 3455 4810 20673 22026 27690 3517 8995 10695 5694 8289 5639 4623 1669 1149 1559 3613 3732 10985 4158 4004 3639 1430 9049 7645 18019 10494 1624 11105 4901 2625 16533 2592 2077 2950 5350 5751 2585 9885 4436 3217 2400 6359 2995 10163 10521 4149 2738 9566 521 PC (35:3) 715 1518 922 2364 2110 1208 964 1044 754 4374 843 1018 1297 4455 4508 5380 931 2420 1153 1214 2803 1826 922 702 1018 846 1167 624 1883 1659 1123 1348 649 1274 2112 1879 1671 852 3838 765 827 2657 843 784 636 2254 1426 644 1706 1296 1235 970 1190 884 1373 1804 1067 871 2500 589 PC (35:4) 1003 2546 2012 10746 3035 1246 1152 1452 2762 3819 1668 1450 3263 9158 7202 11459 1213 2671 4194 1780 2291 1388 864 1032 977 818 1154 1931 3850 2367 1398 1406 670 4324 3945 4057 3677 858 4294 2174 969 8388 1862 782 1521 1824 1494 1309 4871 1781 839 1514 2366 1268 5901 4099 2297 1130 2854 966 PC (36:3) B 550 2161 1884 3629 1074 1928 1205 1283 1760 4849 1078 1269 1597 3217 5034 4322 1313 2145 1996 2404 1870 2513 1198 745 1341 1178 1209 1263 2962 1267 1190 1876 987 2215 1677 2891 3622 1498 2669 863 742 4687 695 1268 1221 1242 1655 1018 1822 2445 6097 1212 2066 885 2586 2636 2640 935 2847 1201 PC (36:4) A 7268 37887 7929 108396 30215 17895 13369 5964 26290 14172 21982 6211 27667 83565 88924 124324 17872 49650 9162 26742 7227 36372 4305 3578 3823 6798 18081 19384 83295 22475 25168 25567 7573 8445 27692 73635 46575 7310 80041 4086 11152 99113 10547 15442 5282 28199 32124 14361 40703 29716 4692 15696 44028 15945 6853 56529 23125 7579 49290 910 PC (36:5) A 2034 11104 7577 26865 6385 4077 3307 1187 6078 25021 4486 3267 6520 19978 21588 26870 5432 10846 8779 6648 11624 10284 7001 2913 950 1897 4059 4266 16046 8477 6529 6272 1456 9915 9305 20031 11976 1978 17209 3852 2460 24764 3784 3574 5511 7065 6697 3967 8249 7927 1719 4553 8553 3369 11461 12976 5102 3245 8270 959 PC (36:5) B 59256 293050 255588 1119999 238924 137482 107078 47814 197163 853171 168878 142694 224290 717999 726195 1002399 129706 400143 255678 200423 349460 278931 129886 82381 23893 49368 126832 146290 660311 250336 190926 191794 59849 504367 235555 595379 412786 51850 653663 121719 94604 821453 92538 118835 160437 220685 248074 108744 325602 217384 36052 119216 351803 115141 475989 471970 209748 90262 378084 940 PC (36:6) 13734 76127 64430 240428 50592 33845 27910 11632 44585 224274 40502 26883 53823 169530 176819 225023 36478 89600 64373 50245 90649 83196 72689 25322 6017 12753 32760 31064 131117 64909 51387 48645 10353 87847 70293 161660 104982 16580 139520 31019 18980 213837 25477 27769 34003 49886 50859 28627 71020 60419 11552 32595 74391 23422 95366 121039 40664 24554 70663 1297 PC (37:4) 1503 4551 3547 12955 3353 2829 2563 2434 2424 8405 2780 1378 3955 16290 10909 17865 2301 3273 4525 3238 5745 3335 1273 1568 2683 1736 2078 2681 5603 4562 3349 3766 1790 5273 4986 5156 4231 1209 6210 2017 2180 9030 3278 1443 2636 3554 3417 1796 5580 4090 2027 3072 3273 2018 8031 8120 3569 1807 4882 663 PC (37:6) 8464 48773 48178 188812 29058 22259 18627 8973 25866 125893 25617 15793 36444 132759 107669 170052 18805 58832 37121 24945 51436 41444 15794 12559 5460 7088 20903 19525 99836 42207 27265 28434 6511 64286 36606 105541 78266 4838 103887 17463 11492 155840 16199 15182 23612 26921 33351 13757 51774 44100 4032 22561 44664 11322 75925 96097 24529 11919 42019 826 PC (38:5) A 2503 20710 18049 46167 12506 10112 3677 4017 10870 26483 9418 7116 11992 30226 28588 38945 8307 21744 7846 11693 15533 12884 6941 6338 1954 4060 8484 8509 26961 16273 8990 11450 4312 25514 11847 27661 22275 2786 27512 6967 5959 33160 8028 6099 10501 12444 11254 6850 20942 15700 14818 9044 14867 3972 23337 24953 10826 6023 17825 1629 PC (38:5) B 2196 11170 9326 31581 8192 7499 6276 2716 6904 27932 5887 5101 9154 30238 23050 40088 4632 15820 13465 8141 11621 10632 5386 3799 3093 2780 5516 6077 18158 10520 7296 7904 2033 13464 9984 23771 14378 3045 19954 5923 4172 24578 5560 4437 6378 8136 9330 4641 13060 8944 14737 6206 11589 6610 18388 19281 7563 4865 11080 1437 PC (38:6) A 204709 1436265 1215322 3028822 741718 687319 499905 217786 690415 2261652 637935 472813 802553 2047886 1935746 2406788 502796 1406029 871215 762665 1204790 1259646 509429 472245 102605 200263 654650 558662 2102495 1080178 757894 849840 250533 1611301 994842 2035977 1709845 236960 2068181 450091 352878 2517724 484802 472381 716109 721696 819747 420414 1276899 1281202 639285 594850 1069121 411015 1580241 1759557 776514 416323 1231431 2477 PC (38:6) B 1213 5749 6045 17089 3502 4280 3290 1979 4126 8075 3016 2670 4824 6958 7429 8240 1955 6351 4417 3250 6591 4361 2369 2083 1476 1060 2918 2363 8720 3602 4494 3116 1511 6675 5933 7489 6478 1451 8758 2366 2881 14671 2095 1697 2348 3806 2978 2023 5743 5920 2697 2867 4439 1800 5432 5419 4156 2486 5040 424 PC (38:6) C 5372 22467 19450 90978 18156 12712 9265 7250 16252 49932 15273 12743 21724 60090 53707 88675 11062 30866 23965 14687 26095 21804 11298 7746 3371 5737 10979 12858 48463 24868 14097 16071 5835 29887 20639 61691 27591 6654 49455 10922 9492 50497 9392 9306 12451 20046 18902 9649 29569 17386 59452 12820 22458 10471 34052 44814 18570 6658 30724 737 PC (38:7) 3606 19048 19177 60339 11372 8082 5201 3055 9909 38146 10979 7259 13556 28968 33674 43391 8810 23420 12499 9864 18303 14891 10366 4555 1248 3893 9286 8773 29500 15231 9792 10526 3970 24730 11737 34575 25331 4076 25744 8629 4327 36105 5821 5632 8756 11061 12057 6563 18642 14285 4100 9108 12272 6135 19159 26366 9840 4646 16860 803 PC (39:6) 8372 39287 33014 113524 29336 23050 28746 10333 22253 69627 19933 16876 36951 118110 93690 119208 19758 38561 40749 28304 45477 37371 14866 16528 6795 7063 18704 21789 65257 37317 26779 32807 11709 42373 33720 63466 47486 9080 56234 18315 16339 91476 15591 14564 22617 28401 25302 19011 54029 45479 5805 21650 34127 13724 59320 65776 29385 15233 40729 771 PC (40:5) A 761 4346 2116 8059 3845 3309 3457 1648 2261 6053 1782 1630 1928 11486 8297 13304 1835 5768 3145 3581 3427 2652 2818 1181 1923 1105 2345 1619 5926 4186 1747 3412 1169 2659 5898 6173 4927 1045 6665 1557 1283 7148 2315 1301 1920 3271 2050 1659 4463 4649 3293 2919 2253 1155 6737 8020 4018 1383 4526 478 PC (40:6) A 4884 28875 15665 103906 26377 24257 14759 10595 11878 48865 19168 11187 14917 99968 66627 160111 15526 26603 28429 23163 45956 25772 4887 9180 7061 5114 10047 14254 50717 33502 20668 26202 5353 38345 39803 52501 18751 6320 50766 11295 7159 63632 8850 9478 16514 9889 24864 10437 25489 21254 2165 18587 28627 16142 58086 73504 32232 10035 21946 512 PC (40:7) 15963 61586 44205 145280 47997 30141 29962 16983 49953 127594 38343 39645 48032 122860 128469 170760 26350 80747 60639 44294 73162 53909 31929 24001 11011 14227 28366 37245 107187 56846 40177 39896 21363 68799 54303 94421 64802 13410 101161 30143 30413 107592 24527 29939 34662 53661 42518 23671 65164 47582 73508 31356 74970 38507 73752 103640 56987 25824 70489 517 PC (40:8) 6227 25055 19092 79326 23072 10984 7678 4818 19120 51801 15432 20026 16168 57824 46183 76533 10113 27986 20989 13636 21691 18933 14422 9942 1847 6700 8987 16808 46497 21846 13516 14055 12121 35101 18525 38825 30649 5325 48332 13067 14420 58036 7144 13439 10631 26715 16255 9815 25857 21943 8453 13171 35409 15480 35445 37323 17686 10414 19396 801 PC (p-34:0) or PC (o-34:1) 1069 1297 1046 5980 1996 1654 1112 2487 2584 1439 959 1850 1148 2940 1612 6135 1532 1219 1433 1404 2137 1719 938 2167 1624 959 1274 1066 1264 1595 1256 1326 1881 1388 2394 1964 1416 946 1576 1713 1196 2671 2356 1811 1077 873 1623 1166 1997 1158 1419 1131 2190 2222 2025 2372 2204 1015 2194 1446 PC (p-36:4) or PC (o-36:5) 2137 7681 7524 10046 6824 5919 5856 4415 7126 21042 5432 5241 7133 19560 18201 20902 4619 11414 12359 8017 8316 9245 3728 3154 7909 3956 5111 5617 13108 7309 4561 6267 4019 10855 7409 11689 10453 2121 13252 4521 4724 14872 6803 4522 5107 7487 7812 3586 10471 7577 2344 5198 9911 4685 13268 12221 5778 4081 8398 560 PC (p-38:5) or PC (o-38:6) 55826 393693 479484 1040143 241960 287939 227865 234550 206411 1365671 170438 167552 246756 941726 1037912 1037474 138725 415529 418692 288547 462078 367935 110006 132151 285492 111337 198731 188140 640380 332024 193040 291342 125242 527434 328204 674658 466516 50637 767800 119375 143428 1105345 256162 150891 198862 226376 275957 104009 601445 392657 28486 171851 409639 120958 795634 700958 220565 136501 318931 1287 PC (p-42:3) or PC (o-42:4) 1923 464 682 590 598 679 1057 717 6664 2270 738 4540 3093 657 753 679 688 1390 1521 1469 643 399 6035 839 1650 4586 987 818 4505 1033 1282 445 2907 721 494 3028 3246 1172 1056 1400 2531 650 922 489 857 4540 340 772 3346 2673 1311 581 2164 680 552 1211 449 1016 2037 383 PC 36:4; 7250 27312 20640 91873 23623 15411 13132 7935 19408 57293 15193 11346 23818 84015 64435 105850 13639 35422 34055 22342 29134 20127 13617 9230 7078 6774 13395 16764 50777 25059 18388 18637 7342 35730 29779 49887 40336 7456 46656 16814 10615 71811 10557 10810 17067 20984 20410 12944 38302 23587 11939 14998 26165 13480 48157 48861 24598 12200 32133 3137 PC 37:5; PC(19:1/18:4); 30838 106873 84040 259709 91765 65218 64285 33067 77731 197936 65725 70488 105928 268985 246603 318254 54202 127432 122181 90057 149764 99533 52058 45418 21706 26587 62578 69851 174891 113681 78009 88543 33550 123551 111733 191946 125171 29066 172686 63626 50236 217139 44488 49259 69035 100932 93781 57784 137878 99343 17171 65976 116987 56902 177159 178273 95683 42847 133146 649 PC 40:10; 44527 141575 135330 427363 135972 95728 62707 27237 100535 310418 108147 116404 158413 327368 423958 536285 82918 211561 168922 97197 177761 154971 73972 45602 27065 44338 92280 108381 288838 173355 92698 120030 45807 252709 134984 330575 172658 33772 297171 82518 72784 283082 67909 80554 93742 158635 168267 61680 182561 107109 37934 93265 199355 86232 210089 283273 160659 72045 180794 1120 PC 42:11; PC(20:5/22:6); 104114 1100773 945820 2441764 484894 513928 205668 74475 289250 1340602 430010 248180 531591 812942 1148760 1693314 292697 850631 360837 207800 668974 620481 211307 152159 52292 109693 280908 321284 1502496 670200 301337 461916 126174 1407410 380601 1265034 708863 105937 1465713 231467 175275 1417034 215514 248210 375279 456924 575011 149787 679900 574151 152150 323701 674130 214439 835699 997755 437889 188160 481833 1147 PE (34:2) 914 1221 1748 1995 1216 1302 2807 1690 1515 3769 966 772 1136 2153 3367 2712 800 1813 1581 1281 1336 1800 736 959 2053 815 1162 1180 1288 765 1342 1466 1054 1089 1576 2509 1187 1150 2104 702 756 1584 1004 1113 1221 1182 1032 944 1391 1491 2086 998 1627 1015 2298 1968 2310 944 1018 2152 PE (38:6) 5343 26783 22232 60360 19613 13623 5668 8025 18071 38816 14374 11842 16263 42367 36822 42315 10471 23958 12578 15021 19705 28846 11871 12712 5023 5533 11361 14044 42094 19348 16555 18682 6417 27179 20294 32815 36424 6061 41746 8954 8639 54836 12300 11264 14612 13702 17536 11055 24248 27976 95928 10921 21659 8606 38130 30949 14709 10465 24145 601 PE (p-36:2) or PE (o-36:3) 4497 12950 10860 42796 2614 17645 5007 2844 5443 17800 12323 6415 5863 46547 25400 62853 7218 8903 12949 13364 19328 15531 2059 7506 9467 3694 4500 10975 10939 17175 14146 13676 6051 15417 21510 10695 6980 4186 24096 4048 3931 28589 5993 5697 6510 3773 2888 4923 10304 12006 1423 9003 11121 6227 28108 22335 20857 4886 10440 528 PE (p-36:4) or PE (o-36:5) 1181 2804 2509 5252 2699 2457 1329 1772 2128 3988 1767 1331 2853 7104 5514 9507 1681 2714 3297 2438 2299 2651 1431 1557 2621 1132 1944 2165 3313 2443 2249 2600 1110 3604 2955 3688 2376 814 4101 1324 2229 4148 1881 1463 2300 2348 3209 1288 3872 2700 2885 1606 2592 1768 5196 3541 2239 1125 2631 527 PE (p-38:4) or PE (o-38:5) 39606 22815 26853 1658 26245 2027 45905 5748 124949 58184 6440 58421 130220 9553 43514 9541 14502 74159 38850 36448 9346 13486 74379 20405 30537 52965 1822 32956 33495 12397 12368 11070 26625 18280 7336 52154 112834 12388 25210 26003 48541 11486 41718 34900 16394 93518 12125 18951 57974 3027 23771 2016 55502 20172 24402 20774 7800 1964 48437 10179 PE (p-38:5) or PE (o-38:6) 7350 16699 20413 19641 9685 8947 8415 7763 31472 69696 8699 9378 39551 24972 18046 18108 6985 46656 21592 8453 10263 17458 18123 7269 11916 6018 20120 9265 38967 10931 9133 10568 10282 12368 13107 41412 11835 3605 20433 10652 6719 23370 28147 14962 8325 37488 12721 5776 13103 29026 2562 8089 40211 12875 21901 16377 10766 14448 9773 805 PE (p-40:5) or PE (o-40:6) 9717 10150 9270 7200 13346 5704 14810 4104 27864 16108 7652 13602 25099 12409 14447 9278 7827 18366 13876 12651 7120 11035 24648 10302 10013 14710 10858 10520 15795 6731 6805 8830 9390 8462 5927 23488 21900 4257 12873 8280 9924 13965 13892 9776 9514 33253 7621 5754 15064 13684 37824 7352 17982 7211 14215 13013 3512 5018 17199 3994 Plasmenyl-PC 36:4; 18376 55081 50864 155962 52429 39627 40072 39781 46309 186587 39153 41107 48545 173073 165828 193248 29729 85893 83508 54783 73021 63191 29361 22512 54472 25461 37223 40037 92382 55736 35053 49508 27539 84953 67332 103957 80602 13683 113325 31707 31046 140489 40144 32757 33988 49109 50465 27835 86662 49989 15357 36878 85369 30571 117259 113523 50464 28873 58513 13170 Plasmenyl-PC 37:5; 7212 50292 47132 148541 32813 32359 24440 23891 30639 144941 21896 20764 36837 121769 97187 146286 17564 55627 60638 36451 51299 55915 16663 19121 29989 15670 25862 19583 81232 48975 26391 38841 8648 58452 50379 98510 69592 8386 87919 14925 14795 148594 30260 20721 27286 31432 45596 15089 66244 46265 20922 23553 58264 13789 96395 83182 25915 17321 33312 1104 Plasmenyl-PC 38:6; 4736 13565 11363 53185 14389 12779 10089 9850 12692 36212 10282 7942 14636 44319 31281 41303 8298 19117 18543 12666 16573 21610 8101 10801 11058 7988 10277 8653 32318 14397 12447 20814 5245 15598 22785 33596 20452 5312 34023 7000 7383 41259 8789 9968 14402 13246 17852 9283 26422 14173 8042 10317 18434 7072 34968 24079 6191 8650 12785 345 SM (d36:2) 602 1013 722 955 743 789 723 816 862 781 701 1143 795 1635 950 864 681 1158 1625 956 1078 1105 602 807 1002 792 1096 653 1015 810 786 824 675 1078 1077 1195 1081 759 1492 860 700 1220 1037 942 667 1065 914 814 966 1113 18409 741 817 590 1039 1124 1014 673 1235 926 SM (d36:3) 3438 13133 7491 40075 9153 11449 16715 10722 10155 47480 6821 4756 13428 88613 49536 76939 4715 19668 49372 19757 19503 11199 4498 5413 13739 5311 6682 7649 31710 15057 7379 9220 4344 19488 16410 38242 17560 3140 42224 4872 5640 52333 13867 5543 7069 7552 12387 5155 16172 23865 393 6130 17987 4939 51943 35726 9713 6870 11251 1093 SM (d38:2) 630 523 975 503 550 704 754 676 519 897 672 642 823 717 689 384 522 1247 545 884 706 773 692 568 795 552 608 662 720 641 861 560 576 627 575 759 940 816 593 803 562 785 659 655 577 720 455 611 637 1011 23200 664 802 596 724 932 730 726 730 996 TG (54:5) A 3485 10457 3622 3822 9553 6549 8490 8589 6100 6479 6016 7335 20676 7440 5325 6003 4051 6432 5002 10546 24475 5264 4666 4159 5028 4694 4258 26844 4429 4372 4667 4568 4873 4702 6380 4549 5125 4474 3853 3180 4046 4616 4831 4194 3906 4188 4696 5963 9148 6980 20525 10739 21448 23322 8488 9248 9880 15007 12742 7050 CSH_posESI #002 629 1310 1263 2955 1218 1529 380 1058 950 880 868 1530 1524 3345 751 1142 2006 1607 1869 1597 889 833 301 775 634 685 852 1463 1504 1007 927 353 1338 1525 2142 1135 615 976 752 386 4276 869 393 609 1194 1518 1635 1206 1033 760 606 1290 913 2035 1883 663 846 983 502 CSH_posESI #033 427 2085 1845 2370 1450 687 650 369 1241 3010 1266 809 1379 3221 3179 3415 693 1741 1207 949 2805 1975 687 660 684 503 711 868 2759 1781 774 1118 449 2715 938 3436 2115 567 2747 873 591 3335 802 622 941 1794 1560 713 1662 1195 480 658 1948 995 2299 1705 1275 788 2216 548 CSH_posESI #034 2320 18984 16793 30358 9019 6730 5646 2391 7305 25945 7641 5534 9727 23077 21866 23897 6047 18143 8091 7276 13761 14847 5265 4940 1563 2311 7584 6163 25327 13549 6786 10420 2831 19729 10179 23521 20708 2418 22047 4336 4158 28365 5010 3983 7719 8767 9796 5142 16634 15701 6006 5805 13024 4093 15940 20922 7542 4472 15868 236 CSH_posESI #036 1370 8853 6882 54213 6017 4858 1853 3644 5639 5578 3539 4148 3244 6206 10828 21890 3094 8052 3829 4739 5799 6301 2987 3915 849 1835 2635 3999 10344 5510 3900 4501 2407 9967 6950 11358 6319 1994 9417 4139 3710 13414 2606 3016 4354 5910 3861 2739 6187 6392 2975 4541 5517 3499 8132 7587 9472 2538 5279 688 CSH_posESI #037 878 1473 867 1513 3166 1191 1294 530 1302 2435 1048 1103 1277 2317 1897 2396 922 1862 1498 1344 1707 1369 730 745 782 805 934 1098 2191 1470 1037 1064 846 1731 904 1965 1733 812 2517 939 986 3926 1075 766 1213 1658 976 1003 1618 1285 1019 950 1826 1171 1354 1682 970 783 1779 380 CSH_posESI #103 6106 31252 4047 157247 21381 36535 12108 40691 10666 83673 28207 17019 5751 163448 84901 191497 18633 7773 9516 5435 67042 2325 4238 2903 5572 3010 12597 18999 9407 5639 27732 43562 13854 53259 8345 10203 7576 7615 72755 11060 9996 126024 4198 14666 4405 8921 5338 13503 7838 19798 5634 21559 34561 3286 10872 96911 51548 11300 23859 1336 CSH_posESI #270 3256 8539 7178 21463 7780 7497 7195 6380 7389 14609 4850 3963 9256 16318 16796 20918 5232 9277 12939 9689 9435 9493 6288 4717 6378 3494 5123 6556 14363 10242 9487 7134 3473 9476 10191 14646 11723 2659 15427 6611 5004 19845 5154 6056 6278 7287 9679 5620 9564 7137 3133 5456 8756 5243 14537 13120 8502 5929 8255 1193 CSH_posESI #275 5291 11611 10657 32807 11328 10665 10983 7230 10630 21582 7060 5500 13490 22409 22147 30391 7607 14394 16688 13061 12972 12421 7499 6986 7871 5324 8445 8232 17759 12941 12472 10240 5120 13469 15465 20274 16036 4302 20609 9138 7065 29360 7430 8338 8572 10192 13044 8211 12498 11035 4742 8683 12709 6904 19610 18489 10450 7032 12379 1685 CSH_posESI #288 865 1239 707 2183 442 1161 709 730 1125 3532 534 1153 505 864 1355 1042 717 821 1503 831 1070 836 827 1056 917 763 911 818 1044 921 977 560 1106 703 1209 1548 1792 1125 679 1146 624 455 496 517 4077 702 603 669 621 704 1864 694 549 2727 1568 917 1094 465 711 894 CSH_posESI #293 818 1568 1509 2408 1716 1591 2321 1584 1891 2239 1377 856 2555 2170 2388 3970 1077 1762 3102 1354 2175 2076 1385 1198 1822 1298 1229 1529 1639 1660 1861 1233 987 2268 2658 2810 1241 663 2598 1312 1040 2343 1511 1530 1018 1538 1873 1374 2300 1463 5779 1050 1764 1277 3083 2181 1616 1457 1978 588 CSH_posESI #363 2481 8139 11016 7138 758 7764 788 10636 23938 4086 7259 9705 11090 18836 9110 3665 12972 11191 7166 6603 7600 6375 5798 3687 7646 6754 14469 4765 4072 5290 4343 9143 5015 15748 17910 1860 12566 5329 6593 14470 9489 4634 6533 10251 5486 4245 13252 12930 15837 3908 12198 3597 13205 10592 5992 10120 2533 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name InChI Key quantified m/z rtimes 1_CE (22:1) iSTD SQHUGNAFKZZXOT-JWTURFAQSA-N 729.6513_724.6973 11.955 1_Ceramide C17 iSTD ICWGMOFDULMCFL-QKSCFGQVSA-N 552.5350_574.5170_534.5247 6.333333333 1_Cholesterol d7 iSTD HVYWMOMLDIMFJA-IFAPJKRJSA-N 376.3952 5.12 1_CUDA (pos) iSTD HPTJABJPZMULFH-UHFFFAOYSA-N 341.2798 0.81 1_DG (12:0/12:0/0:0) iSTD OQQOAWVKVDAJOI-VWLOTQADSA-N 474.4149_479.3707 4.48 1_DG (18:1/2:0/0:0) iSTD PWTCCMJTPHCGMS-YRBAHSOBSA-N 421.2925_416.3369 3.28 1_iSTD iSTD SM (d18:1/17:0) iSTD YMQZQHIESOAPQH-JXGHDCMNSA-N 717.5904 5.46 1_LPC (17:0) iSTD SRRQPVVYXBTRQK-XMMPIXPASA-N 510.3549 1.86 1_LPE (17:1) iSTD LNJNONCNASQZOB-HEDKFQSOSA-N 466.2926 1.46 1_MG (17:0/0:0/0:0) iSTD SVUQHVRAGMNPLW-UHFFFAOYSA-N 345.2996_367.2817 3.165 1_PC (25:0) iSTD FCTBVSCBBWKZML-WJOKGBTCSA-N 636.4593 3.72 1_PE (17:0/17:0) iSTD YSFFAUPDXKTJMR-DIPNUNPCSA-N 720.5543 6.72 1_Sphingosine (d17:1) iSTD RBEJCQPPFCKTRZ-LHMZYYNSSA-N 286.274 1.17 1_TG (17:0/17:1/17:0) d5 iSTD OWYYELCHNALRQZ-ADIIQMQPSA-N 869.8334_874.7892 11.41 DG (38:5) GRGDLDNREYVILP-CNWVQWJYSA-N 665.511 6.64 Gal-Gal-Cer(d18:1/16:0) or Lactosylceramide(d18:1/16:0) HLIJNIKSBCIDGO-QKLMXXKVSA-N or HLIJNIKSBCIDGO-NLXPYQMASA-N 862.6245_884.6065 5.085 LPC (14:0) VXUOFDJKYGDUJI-OAQYLSRUSA-N 468.3084 1.06 LPC (15:0) RJZVWDTYEWCUAR-JOCHJYFZSA-N 482.3238 1.31 LPC (16:0) ASWBNKHCZGQVJV-HSZRJFAPSA-N 496.3393 1.64 LPC (16:1) LFUDDCMNKWEORN-ZXEGGCGDSA-N 494.3231 1.18 LPC (18:1) YAMUFBLWGFFICM-PTGWMXDISA-N 522.3547 1.8 LPC (18:2) SPJFYYJXNPEZDW-FTJOPAKQSA-N 520.3395 1.35 LPC (20:3) BBNHCUBQEQJHIG-FZZJNMCHSA-N 546.3553 1.55 LPC (20:4) GOMVPVRDBLLHQC-VEJNOCSESA-N 544.3395 1.31 LPC (20:5) PDIGSOAOQOXRDU-WJPZTBRDSA-N 542.3237 1.04 LPC (22:6) LSOWKZULVQWMLY-APPDJCNMSA-N 568.3391 1.23 PC (28:0) CITHEXJVPOWHKC-UUWRZZSWSA-N 678.5061_700.4887 4.545 PC (30:0) RFVFQQWKPSOBED-PSXMRANNSA-N 706.5376_728.5204 5.15 PC (30:1) ANKCYRKQDLQXGL-MRDDHZETSA-N 704.5217 4.64 PC (31:0) NPGWXTIWUUFYAB-DIPNUNPCSA-N 720.5538 5.44 PC (31:1) QFVHCMLUKNHDSH-WTWBAFHPSA-N 718.5363 5.13 PC (34:2) JLPULHDHAOZNQI-ZTIMHPMXSA-N 758.5688_780.5536 5.42 PC (34:3) VKVSSDKCKXJFIM-AFYHZPHLSA-N 756.5527 4.84 PC (34:4) YWDDIWXKFJEMKF-JTZVLWBESA-N 754.5374 4.68 PC (35:3) AYXGHIQPMDYMJC-AHMBLZLYSA-N 770.5684 5.15 PC (35:4) OROZWUJCDDCYAU-IPUAOQJZSA-N 768.5533 4.99 PC (36:3) B WZCLAXMADUBPSG-RIXBAXMTSA- 784.5851 5.47 PC (36:4) A NKQPOVROGSWLTO-NVPMBMBWSA-N 782.5627 4.96 PC (36:5) A SUZYROYNFNQALJ-MHEIZRSESA-N 780.5529 4.56 PC (36:5) B SUZYROYNFNQALJ-MHEIZRSESA-N 780.5541 4.89 PC (36:6) SPWBDEZMKCRQSX-NGPPOSSDSA-N 778.5378_800.5197 4.51 PC (37:4) QRPUCJXFPYFTMB-FBFLODOBSA-N 796.5847 5.61 PC (37:6) GEINPYKZLFHHIL-HEXXMCQTSA-N 792.5533_814.5353 4.815 PC (38:5) A SUACBSWYGWBPFC-GPUJSUHJSA-N 808.5836 5.36 PC (38:5) B YLWBKBDNHWQEFU-YJXJLLHLSA-N 808.5837 5.55 PC (38:6) A PLZBTDKJYHXIEW-DZUXOTHRSA-N 806.5699 5.13 PC (38:6) B PLZBTDKJYHXIEW-DZUXOTHRSA-N 806.568 5.58 PC (38:6) C PLZBTDKJYHXIEW-DZUXOTHRSA-N 828.5507_806.5688 4.925 PC (38:7) BNNUJTATKJXKJP-XCDHYEIISA-N 804.5533 4.6 PC (39:6) QMCWOGICYCFNBF-BWHZRABLSA-N 820.5847_842.5665 5.37 PC (40:5) A IJTJDJOOHZVSAC-NDRUHXFFSA-N 836.6154 6.01 PC (40:6) A KZSXWBSDQDXESU-PPEVQBTRSA-N 834.6 5.44 PC (40:7) BPUROMFCPFGBOT-ZEGPSQTJSA-N 832.5846 5.11 PC (40:8) SIMZOWLEIOYZJX-VRCXRDLJSA-N 830.5689_852.5526 4.725 PC (p-34:0) or PC (o-34:1) QCGUXAIDEOWPBV-SNKLRXETSA-N 746.6053 6.25 PC (p-36:4) or PC (o-36:5) RWVKPDIHPPTVRQ-HWGQMOSASA-N 766.5746 5.59 PC (p-38:5) or PC (o-38:6) FAKYQMLQEAQOLK-LHZZQLRFSA-N 792.5903_814.5720 5.54 PC (p-42:3) or PC (o-42:4) WSHCLKDGQAEXNQ-MRGADFHSSA-N? 852.6842 7.8 PC 36:4; FVXDQWZBHIXIEJ-ZPPAUJSGNA-N 782.5693_804.5527 5.31 PC 37:5; PC(19:1/18:4); HLVHJOGDHOONHN-PHUKJIMTNA-N 794.5687 5.12 PC 40:10; WAIHGVAZVKEQGR-IYICPNJGNA-N 826.5385_848.5197 4.03 PC 42:11; PC(20:5/22:6); PRAHGYJIPXTSPA-XQSFYUSANA-N 852.5543_874.536_890.5109 4.236666667 PE (34:2) HBZNVZIRJWODIB-NHCUFCNUSA-N 716.5268 5.55 PE (38:6) LFGBKOUQHCWBQI-BZGLIJSBSA-N 764.5229 5.26 PE (p-36:2) or PE (o-36:3) CFANDHZPOSNKNO-UDHSZFGOSA-N 728.5591 6.55 PE (p-36:4) or PE (o-36:5) ADWDFBQPQIEGRZ-XBICFDGKSA-N 724.527 5.76 PE (p-38:4) or PE (o-38:5) ZTZQZGHJLWFLFQ-VZBWJDOASA-N 752.5627 6.45 PE (p-38:5) or PE (o-38:6) IQSPCSIULMCRPM-ZAJUHDLGSA-N 750.5452 5.85 PE (p-40:5) or PE (o-40:6) HHQFKPJXVYWLLJ-ABYSKWQHSA-N 778.5823 6.46 Plasmenyl-PC 36:4; WNXKVVWJMAYRME-SVDXTHOFNA-N 766.5705 5.29 Plasmenyl-PC 37:5; ZHSNQSQHEHDNBQ-CCMOXNBVNA-N 778.5737_800.5564 5.155 Plasmenyl-PC 38:6; WAIHGVAZVKEQGR-IYICPNJGNA-N 790.5739 4.95 SM (d36:2) NBEADXWAAWCCDG-QDDWGVBQSA-N 729.5909 5.17 SM (d36:3) YMTVMVYOUDDTQJ-UOMMIRHQSA-N 727.5734 4.7 SM (d38:2) MDRFMTLYKHBJTF-NQYLGBTJSA-N 757.6213 5.89 TG (54:5) A OEJXMJPFOHYSIU-GRLFFVHSSA-N 898.7851_903.7405 10.54 CSH_posESI #002 unknown 719.5686 4.87 CSH_posESI #033 unknown 872.5365 4.96 CSH_posESI #034 unknown 896.5385 5.13 CSH_posESI #036 unknown 858.5981 5.12 CSH_posESI #037 unknown 858.5968 5.98 CSH_posESI #103 unknown 766.5698 5.15 CSH_posESI #270 unknown 627.534 5.14 CSH_posESI #275 unknown 887.5621_904.5905 5.145 CSH_posESI #288 unknown 577.5181 5.1 CSH_posESI #293 unknown 776.5795 5.16 CSH_posESI #363 unknown 792.5558 6.07 METABOLITES_END #END