#METABOLOMICS WORKBENCH michaelsa93_20151201_9752471_mwtab.txt DATATRACK_ID:442 efahy_20160115_125346 STUDY_ID:ST000330 ANALYSIS_ID:AN000528 PROJECT_ID:PR000265 VERSION 1 CREATED_ON January 15, 2016, 12:53 pm #PROJECT PR:PROJECT_TITLE Effects of Zinc on GI tract metabolites PR:PROJECT_SUMMARY This experiment tested the affects of different diets on mice esophagus PR:PROJECT_SUMMARY metabolites. The diets ranged from zinc sufficient to zinc deficient and a third PR:PROJECT_SUMMARY group that included zinc deficient mice that were put back on zinc sufficient PR:PROJECT_SUMMARY diets. PR:INSTITUTE University of California, 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 PR:FUNDING_SOURCE U24DK097154 #STUDY ST:STUDY_TITLE Effects of Zinc on GI tract metabolites ST:STUDY_SUMMARY This experiment tested the affects of different diets on mice esophagus ST:STUDY_SUMMARY metabolites. The diets ranged from zinc sufficient to zinc deficient and a third ST:STUDY_SUMMARY group that included zinc deficient mice that were put back on zinc sufficient ST:STUDY_SUMMARY diets. ST:INSTITUTE University of California, Davis ST:DEPARTMENT Genome and Biomedical Sciences Facility ST:LABORATORY WCMC Metabolomics Core ST:LAST_NAME Fiehn ST:FIRST_NAME Oliver ST:ADDRESS 1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis, ST:ADDRESS CA 95616 ST:EMAIL ofiehn@ucdavis.edu ST:PHONE (530) 754-8258 ST:NUM_GROUPS 6 ST:TOTAL_SUBJECTS 48 #SUBJECT SU:SUBJECT_TYPE Animal SU:SUBJECT_SPECIES Mus musculus #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - P25 Treatment:Zn-Deficient SUBJECT_SAMPLE_FACTORS - P26 Treatment:Zn-Deficient SUBJECT_SAMPLE_FACTORS - P27 Treatment:Zn-Deficient SUBJECT_SAMPLE_FACTORS - P28 Treatment:Zn-Deficient SUBJECT_SAMPLE_FACTORS - P29 Treatment:Zn-Deficient SUBJECT_SAMPLE_FACTORS - P30 Treatment:Zn-Deficient SUBJECT_SAMPLE_FACTORS - P31 Treatment:Zn-Deficient SUBJECT_SAMPLE_FACTORS - P32 Treatment:Zn-Deficient SUBJECT_SAMPLE_FACTORS - P33 Treatment:Zn-replenished SUBJECT_SAMPLE_FACTORS - P34 Treatment:Zn-replenished SUBJECT_SAMPLE_FACTORS - P35 Treatment:Zn-replenished SUBJECT_SAMPLE_FACTORS - P36 Treatment:Zn-replenished SUBJECT_SAMPLE_FACTORS - P37 Treatment:Zn-replenished SUBJECT_SAMPLE_FACTORS - P38 Treatment:Zn-replenished SUBJECT_SAMPLE_FACTORS - P39 Treatment:Zn-replenished SUBJECT_SAMPLE_FACTORS - P40 Treatment:Zn-replenished SUBJECT_SAMPLE_FACTORS - P41 Treatment:Zn-sufficient SUBJECT_SAMPLE_FACTORS - P42 Treatment:Zn-sufficient SUBJECT_SAMPLE_FACTORS - P43 Treatment:Zn-sufficient SUBJECT_SAMPLE_FACTORS - P44 Treatment:Zn-sufficient SUBJECT_SAMPLE_FACTORS - P45 Treatment:Zn-sufficient SUBJECT_SAMPLE_FACTORS - P46 Treatment:Zn-sufficient SUBJECT_SAMPLE_FACTORS - P47 Treatment:Zn-sufficient SUBJECT_SAMPLE_FACTORS - P48 Treatment:Zn-sufficient #COLLECTION CO:COLLECTION_SUMMARY At sacrifice, esophagi were isolated. Esophageal epithelium was prepared by CO:COLLECTION_SUMMARY using a blade to remove the submucosal and muscularis layers, snapfrozen in CO:COLLECTION_SUMMARY liquid nitrogen, and stored at –80 °C. CO:COLLECTION_PROTOCOL_FILENAME StudyDesign-LouiseFong-102314.pdf CO:SAMPLE_TYPE Tissue #TREATMENT TR:TREATMENT_SUMMARY Three dietary Zn modulated groups: Zn deficient, Zn replenished,and control Zn TR:TREATMENT_SUMMARY sufficient Male weanling rats were fed a Zn deficient diet ad libitum (n = 16) TR:TREATMENT_SUMMARY or pairfed a control Zn sufficient diet (n = 8). After 6 weeks Zn deficient rats TR:TREATMENT_SUMMARY evidenced increased cell proliferation in the esophagus. Eight Zn deficient rats TR:TREATMENT_SUMMARY were switched immediately to the Zn sufficient diet to form the Zn replenished TR:TREATMENT_SUMMARY group. At 72 hours after replenishment, all animals (Zn deficient, Zn TR:TREATMENT_SUMMARY replenished, and Zn sufficient;n = 8/group) were killed. Note: Zn sufficient is TR:TREATMENT_SUMMARY the control group for each tissue (plasma, esophagus, or prostate) TR:TREATMENT_PROTOCOL_FILENAME StudyDesign-LouiseFong-102314.pdf #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 1. Weigh 50 mg tissue sample in to a 25 ml conical polypropylene centrifuge SP:SAMPLEPREP_SUMMARY tube. 2. Add 2.5mL extraction solvent to the tissue sample and homogenize for 45 SP:SAMPLEPREP_SUMMARY seconds ensuring that sample resembles a powder. In between samples, clean the SP:SAMPLEPREP_SUMMARY homogenizer in solutions of methanol, acetone, water, and the extraction SP:SAMPLEPREP_SUMMARY solvent. 3. Centrifuge the samples at 2500 rpm. for 5 minutes. Aliquot 2 X SP:SAMPLEPREP_SUMMARY 500µl supernatant, one for analysis and one for a backup sample. Store backup SP:SAMPLEPREP_SUMMARY aliquot in the -20°C freezer. 4. Evaporate one 500µl aliquot of the sample in SP:SAMPLEPREP_SUMMARY the Labconco Centrivap cold trap concentrator to complete dryness 5. The dried SP:SAMPLEPREP_SUMMARY aliquot is then re-suspended with 500l 50% acetonitrile (degassed as given) 6. SP:SAMPLEPREP_SUMMARY Centrifuge for 2 min at 14000 rcf using the centrifuge Eppendorf 5415. 7. Remove SP:SAMPLEPREP_SUMMARY supernatant to a new Eppendorff tube. 8. Evaporate the supernatant to dryness in SP:SAMPLEPREP_SUMMARY the the Labconco Centrivap cold trap concentrator. 9. Submit to derivatization. SP:SAMPLEPREP_PROTOCOL_FILENAME SOP Extraction of Mammalian Tissue Samples.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY UPLC CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Unspecified CH:COLUMN_NAME Waters Acquity CSH C18 (100 x 2.1mm, 1.7um) CH:COLUMN_NAME 1.7um Pre-Column CH:FLOW_GRADIENT 15% B to 99% B CH:FLOW_RATE 0.6 mL/min CH:COLUMN_TEMPERATURE 65 C CH:METHODS_FILENAME Data Dictionary Fiehn laboratory_CSH QTOF lipidomics_05-29-2014.pdf CH:SOLVENT_A 60:40 Acetonitrile:Water +10mM Ammonium Formate +10mM Formic Acid CH:SOLVENT_B 9:1 Isopropanol:Acetonitrile +10mM Ammonium Formate +10mM Formic Acid CH:COLUMN_PRESSURE 450-850 bar CH:INTERNAL_STANDARD See data dictionary CH:RETENTION_TIME See data dictionary CH:SAMPLE_INJECTION 1.67 uL CH:ANALYTICAL_TIME 13 min CH:CAPILLARY_VOLTAGE 3500 CH:TIME_PROGRAM 15 min CH:WEAK_WASH_SOLVENT_NAME Isopropanol CH:WEAK_WASH_VOLUME 5 seconds CH:STRONG_WASH_SOLVENT_NAME Isopropanol CH:TARGET_SAMPLE_TEMPERATURE Autosampler temp 4 C CH:RANDOMIZATION_ORDER Excel #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME WCMC Metabolomics Core AN:DETECTOR_TYPE TOF MCP AN:SOFTWARE_VERSION MassHunter AN:DATA_FORMAT .d #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Agilent 6550 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:CAPILLARY_VOLTAGE 3500 MS:COLLISION_GAS Nitrogen MS:DRY_GAS_FLOW 8 l/min MS:DRY_GAS_TEMP 325 MS:FRAGMENT_VOLTAGE 120 MS:FRAGMENTATION_METHOD Auto MS/MS MS:ION_SOURCE_TEMPERATURE 325 MS:ION_SPRAY_VOLTAGE 1000 MS:IONIZATION Pos MS:PRECURSOR_TYPE Intact Molecule MS:REAGENT_GAS Nitrogen MS:SOURCE_TEMPERATURE 325 C MS:DESOLVATION_GAS_FLOW 11 l/min MS:DESOLVATION_TEMPERATURE 350 C MS:NEBULIZER 35 psig MS:OCTPOLE_VOLTAGE 750 MS:RESOLUTION_SETTING Extended Dynamic Range MS:SCAN_RANGE_MOVERZ 60-1700 Da MS:SCANNING_CYCLE 2 Hz MS:SCANNING_RANGE 60-1700 Da MS:SKIMMER_VOLTAGE 65 #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak height MS_METABOLITE_DATA_START Samples P25 P26 P27 P28 P29 P30 P31 P32 P33 P34 P35 P36 P37 P38 P39 P40 P41 P42 P43 P44 P45 P46 P47 P48 Factors Treatment:Zn-Deficient Treatment:Zn-Deficient Treatment:Zn-Deficient Treatment:Zn-Deficient Treatment:Zn-Deficient Treatment:Zn-Deficient Treatment:Zn-Deficient Treatment:Zn-Deficient Treatment:Zn-replenished Treatment:Zn-replenished Treatment:Zn-replenished Treatment:Zn-replenished Treatment:Zn-replenished Treatment:Zn-replenished Treatment:Zn-replenished Treatment:Zn-replenished Treatment:Zn-sufficient Treatment:Zn-sufficient Treatment:Zn-sufficient Treatment:Zn-sufficient Treatment:Zn-sufficient Treatment:Zn-sufficient Treatment:Zn-sufficient Treatment:Zn-sufficient Ceramide (d32:1) 8851 3270 8884 6330 1698 3683 5040 3446 5212 1465 2507 1439 2952 3363 1104 221 113 3109 412 2667 2441 1583 3497 5790 Ceramide (d33:1) 16035 8001 17125 12554 8761 7236 15918 7979 7617 7855 5813 7547 8150 7203 3064 4824 1089 6461 4533 6227 6225 5370 8300 10138 Ceramide (d34:0) 37368 25943 78043 23155 14239 22650 67884 18954 22047 12793 13193 11784 14512 19524 9616 8987 6893 15914 10325 9612 10032 10300 12580 15218 Ceramide (d34:1) 680527 420487 620372 580533 379697 339195 730401 468457 480035 346107 370821 369519 367772 379052 138992 199545 45982 351976 192796 285289 275685 275533 398928 542334 Ceramide (d34:2) 9399 7635 2662 5429 3386 4895 2577 5701 6304 2733 3509 3209 3693 2617 1895 2414 2064 8642 3907 2880 4508 4331 4252 6076 Ceramide (d36:1) 119771 119606 119129 92753 82605 59752 132990 88491 70194 68693 78812 68067 92517 66026 28825 41181 15723 60119 49734 54496 59767 48338 65666 82671 Ceramide (d38:1) 43592 112412 40383 36612 36820 25656 45812 56411 31065 29430 39323 36124 32841 34087 13901 18960 7349 30019 20897 26360 27108 23114 25391 41796 Ceramide (d39:1) 5859 8755 6580 5088 4121 3928 6146 5466 3915 2999 3758 4740 3488 4176 1423 2286 471 2850 2538 2670 2826 1744 2479 3447 Ceramide (d40:0) 9480 12890 141254 86049 5069 7833 133669 8066 5837 3626 4861 4637 4025 5831 2322 2600 805 5764 2667 2880 2640 2373 3129 4134 Ceramide (d40:1) 87198 112448 88463 71798 46087 66555 105034 83954 71194 36976 47285 52531 35796 53651 16819 27092 8058 35968 24746 37431 40037 33892 36663 60933 Ceramide (d40:2) 5401 4773 4344 4222 3477 3115 4790 4209 4001 3346 2656 3087 3675 2816 1024 1771 2325 4085 2671 2220 3114 2278 2093 4345 Ceramide (d41:1) 43363 31451 49883 42906 17631 33180 47791 30472 31364 13397 18987 23228 17431 22145 6910 11157 2647 13516 11256 10440 12837 8377 12362 16453 Ceramide (d42:0) 46771 36826 96997 38790 18290 35592 94185 30781 33409 13163 20274 20079 18334 32496 11403 9804 1192 43423 14335 8180 8948 7944 11569 15961 Ceramide (d42:1) 629360 420605 679955 568089 214481 482795 747139 452069 582841 173187 258012 288776 197243 332869 86816 136682 30291 169309 115512 136890 153131 144755 174672 260381 Ceramide (d42:2) A 325867 186403 240292 215040 62227 186750 323101 218445 242386 50283 63350 76783 54697 111629 33951 51200 23991 72629 46365 59975 70458 58904 60978 93214 Ceramide (d42:2) B 11516 7154 11223 9090 2880 6786 9555 7202 5777 2834 3676 3856 3898 5178 760 1703 884 3242 2701 3339 1974 811 565 3466 Ceramide (d43:1) 95062 56606 104784 97655 38587 62841 100066 60533 69264 30809 49407 57990 41771 60922 18246 25831 2744 29639 25755 19190 24750 16997 27390 31936 Ceramide (d44:1) 695706 526192 774449 719341 441985 529284 867829 549823 610470 367909 566807 539178 440051 591721 205820 279619 27763 309302 291988 262530 293397 269761 386761 474151 FA (16:0) 994633 461694 481024 727526 375126 412430 481347 460612 482691 459045 440915 455145 406609 406665 334649 312662 276554 421806 436076 384700 351835 317061 294297 457887 FA (16:1) 35589 20017 11160 16793 3617 6702 13899 11202 17455 3046 4419 5525 4393 3992 1288 2801 3105 7332 4319 2188 4591 3145 2537 7159 FA (18:0) 3076289 1451815 1617571 2420236 1362743 1469492 1607622 1573287 1671202 1555656 1393679 1487748 1294440 1469076 1186597 1144197 1039170 1292670 1130167 1436003 1154157 1035017 1027578 1505270 FA (18:1) 700225 286124 265088 382404 101102 134465 397285 204318 340553 97808 137202 175210 142136 123073 40105 59618 57040 509261 396191 72414 226316 104639 119207 293061 FA (18:2) 472770 231043 130477 212998 52687 70223 177298 138566 236930 73859 93354 105327 114269 96472 28699 46605 29396 485583 503917 72002 280544 109994 128078 361831 FA (20:4) 595451 285659 101789 169534 32401 126856 178103 168338 266338 35007 49143 49872 50595 60142 21379 48085 25412 814409 49047 41174 94426 69908 49991 115833 FA (22:4) 38806 28429 20049 20556 4895 17098 30473 20862 28392 7211 10179 10946 10428 7662 3381 9058 4486 102274 11780 6474 16899 11296 6419 20760 FA (22:5) 759 1013 709 713 1023 687 750 551 84 683 110 1103 656 82 1004 335 65 836 62 339 607 713 890 703 GlcCer (d38:1) A 431 3233 640 243 184 1359 914 2290 494 132 116 79 183 134 230 373 372 130 281 111 111 58 72 GlcCer (d38:1) B 642 1944 839 891 509 903 960 1292 662 278 451 464 316 422 98 257 237 482 356 461 308 282 378 608 GlcCer (d38:1) C 1073 5177 1479 1134 693 2262 1874 3582 1156 410 567 464 395 605 232 487 610 854 486 742 419 393 436 680 GlcCer (d40:1) 1222 4213 2015 2481 976 2461 1762 2825 1980 964 1065 850 640 921 385 735 754 986 655 922 578 774 712 1429 GlcCer (d41:1) 2360 2684 3782 4695 914 3514 3701 3665 2844 839 995 1726 947 1691 602 628 386 1070 1051 1525 1318 1115 1151 2064 GlcCer (d42:1) 10296 16776 19062 27844 2136 27553 21997 26033 17723 1610 1707 1844 1364 2353 926 1941 1874 2107 1437 2073 1916 3388 2166 6483 GlcCer (d42:2) 1629 2260 2232 2819 986 3254 2487 3006 2312 777 797 426 905 880 682 285 678 1118 723 831 522 461 1006 882 GlcCer(d14:1(4E)/20:0(2OH)) 141245 131638 127214 174903 143794 145233 140779 176124 156980 116430 134051 138997 103336 154206 76448 96689 102841 148723 119782 164599 142055 78994 136550 165070 LPC (16:0) 16601 11064 11136 15298 9627 10399 11869 14903 11881 8217 9590 9700 8592 10784 5799 9310 5540 34573 10728 12090 13073 7910 11890 14383 LPC (18:0) A 19162 12716 10839 19837 11449 14364 14602 17519 13939 10750 13328 13543 9894 14769 6479 10893 6436 24529 13262 14777 14318 9881 14595 15930 LPC (18:0) B 19209 12781 10865 19893 11541 14418 14837 17703 13962 10755 13311 13288 9776 15008 6498 10999 6526 24558 13278 14599 14225 9896 14616 16142 LPC (18:1) 3085 2646 2259 2810 983 1832 3320 2585 2677 1050 1076 1248 1216 2148 770 1380 791 6560 1323 1763 1356 1131 1449 2000 LPC (18:2) 1460 2498 3127 1668 752 1145 1557 2224 1880 1298 1295 871 787 1884 718 1558 864 2923 1168 1960 1852 758 1120 1299 LPE (16:0) 3618 1975 1206 1508 610 1022 1471 1393 1606 619 764 727 666 996 375 604 326 26940 650 588 867 687 860 1108 LPE (18:2) 1121 1529 1130 816 570 804 1552 1998 1412 633 823 812 744 637 271 448 120 2378 654 655 831 584 522 1283 LPE (20:4) 2060 2062 1271 2177 1079 1507 2301 2199 2172 1900 1934 2139 1732 1200 748 1041 79 1607 1351 2161 2191 1560 1678 3292 PC (32:0) 42999 48484 44013 48216 40016 46593 51097 43376 46027 36489 39443 40703 32986 38185 28637 35174 31641 37709 33380 41767 37976 30163 36858 45951 PC (32:1) 12817 11923 14492 16088 7235 12612 17522 14024 12412 5440 5798 5872 5741 8312 4187 6190 2624 5267 3770 4885 5175 5040 6818 7934 PC (32:2) 1930 1355 2875 4145 742 1698 3929 2120 1409 532 573 875 699 1215 382 572 429 770 567 556 711 535 762 1144 PC (33:1) 576 718 4799 757 543 571 620 3870 628 2716 613 609 526 538 236 2448 264 2537 451 2417 512 1821 2531 765 PC (33:2) 2716 2811 3270 3357 128 2179 3099 3302 141 1804 2037 2247 1819 2809 1339 1690 773 1853 1730 105 1771 1353 1813 2381 PC (34:0) 11263 12588 11297 14197 9728 12790 13771 11101 11361 7901 9469 9040 8315 8326 6775 9131 8172 8890 8934 10190 9800 8220 9830 10826 PC (34:1) 58210 51672 51541 64860 47557 52138 61343 59390 54081 39785 46000 47886 42902 50629 30823 40632 30337 55151 40675 46367 45997 37957 51390 56731 PC (34:2) 34153 38268 32199 48498 33383 37357 36221 48706 39193 28736 33991 34461 29184 31041 19452 28639 15106 42710 26237 27598 28633 24610 31206 42778 PC (34:3) 5872 6856 7828 8315 4210 6729 8209 7918 7140 3254 3495 3856 3470 4730 2578 3540 1568 3974 2884 3161 3351 3300 4038 5174 PC (34:4) 683 842 676 822 537 953 853 922 838 631 861 888 513 916 533 834 637 1166 648 847 794 631 705 704 PC (35:1) 2316 1564 1924 2126 2009 714 1977 1600 1604 1825 2505 2467 2187 3203 1220 1716 1513 1628 1759 971 1863 559 1353 1870 PC (35:2) 1844 1383 2060 1830 1357 1293 2008 1285 1731 1142 1585 1680 1301 1974 977 1185 549 1246 1592 1043 1169 904 1063 1367 PC (35:4) 183 2113 221 284 204 1774 483 201 174 1886 132 208 159 202 173 114 1375 2402 277 2286 2245 1868 126 2740 PC (36:1) 23279 21025 20545 25235 20554 18474 26062 21897 19931 16504 19238 20708 18366 21699 12409 15808 11324 19814 18514 19014 19486 14413 20106 21278 PC (36:2) 23698 25631 21255 31711 27585 23342 26118 32173 24619 22491 27172 27002 21969 25028 13299 20780 12681 23819 21853 21941 21922 17991 22863 29178 PC (36:3) A 3419 4059 3033 4110 3999 4469 3163 4691 3939 3802 5134 4751 3753 4303 3871 4256 5101 7126 4806 5653 5092 4141 4758 5461 PC (36:3) B 2753 3702 2008 4821 3000 2628 2734 3242 3845 2916 3463 3242 3234 3001 2019 2611 2243 3524 3308 3270 3004 2558 3375 3547 PC (36:4) A 15645 21576 15836 24513 22154 15445 17512 23747 23686 20404 24130 24010 19428 23276 15063 20595 8303 19458 22477 20012 20670 16661 21135 28315 PC (36:4) B 23472 26055 20857 26265 27122 28627 21126 33321 26274 26469 35359 33510 25292 29813 27567 31170 36374 50401 33551 39295 36054 30515 30966 36737 PC (37:2) 840 1300 487 793 602 1325 931 634 390 571 477 603 606 884 120 593 178 459 541 478 425 641 764 728 PC (37:4) 725 179 276 530 429 264 585 914 520 347 676 713 568 194 404 670 726 895 578 538 503 468 557 536 PC (38:2) 3138 3378 3614 4054 7105 2772 4668 3650 3440 5396 5345 6683 4778 2748 3336 5301 1023 4665 4993 2150 4990 3805 4963 6517 PC (38:3) 5242 4284 4449 6278 5968 4924 5129 5560 5477 4450 6256 5906 4174 5536 3287 4376 3540 5734 4528 5123 5062 4404 5478 6589 PC (38:4) 18057 16560 13262 20613 20162 22231 15005 20931 20179 19837 27417 26856 19856 19402 21714 23330 23989 33747 30503 29284 27740 21305 26186 26497 PC (38:5) A 3418 4415 3609 4674 3726 5221 4851 4576 4524 3094 4733 4550 3389 4582 3373 4604 4126 6357 4143 5350 4329 3421 4543 4992 PC (38:5) B 3283 3805 3584 4421 2933 4768 4514 4221 3689 2312 3812 3784 2798 4297 2684 4043 3392 5220 3347 4742 3808 2962 3629 4286 PC (38:6) 4712 3021 5505 454 4877 384 6065 1405 7999 4543 6294 203 159 5624 4051 1847 282 749 3732 419 338 4324 5055 436 PC (40:4) 2360 1909 1341 2708 2351 2566 1812 2660 2519 2794 3708 3591 2965 2068 2943 2875 3046 4651 4750 3271 3748 2582 2933 3095 PC (40:5) 986 1055 818 1296 110 1292 968 1192 1206 841 1129 1144 825 1124 964 1147 912 1681 1149 1159 998 924 974 1284 PC (40:6) 578 691 598 707 510 722 528 1023 913 370 617 545 394 765 503 598 425 822 700 736 979 1118 1086 1608 PC (40:8) 9184 5233 5598 11024 4659 4286 9101 6682 6005 3250 6122 7311 4949 6270 1357 2456 1551 5083 3188 3108 4327 1674 4130 7498 PC (o-32:0) 4141 5525 3838 5159 4637 5369 4808 5387 4981 2773 5265 4531 4527 2994 1285 2363 1737 3388 3260 3521 3114 2650 3509 5365 PC (p-32:0) or PC (o-32:1) 2398 1369 1232 1992 1025 2705 1220 4145 1270 1066 1320 1344 1100 1135 2213 960 952 1267 1187 919 4469 853 893 938 PC (p-34:0) or PC (o-34:1) 6057 5495 5282 7378 5116 6893 7415 6683 6170 3388 4069 4094 3880 3784 2293 3635 2759 4268 2585 4216 3626 2735 4593 4800 PC (p-34:1) or PC (o-34:2) A 1935 1737 1546 2145 2588 1726 1890 2502 1877 1657 1612 1978 2119 1750 780 1001 635 1475 1060 1448 1575 904 1676 2196 PC (p-34:1) or PC (o-34:2) B 912 1104 1067 1663 866 883 1088 999 809 694 447 632 634 854 540 587 333 885 631 645 617 540 752 754 PC (p-34:2) or PC (o-34:3) 149 133 186 250 1230 147 147 1176 173 1112 1108 1188 983 1215 680 1081 446 1168 938 113 751 676 682 800 PC (p-36:3) or PC (o-36:4) 3210 2999 2087 3364 3128 3574 2614 3846 3581 2512 2409 2978 2345 2174 1875 2698 2636 3601 2235 3019 2791 2465 2658 2922 PC (p-36:4) or PC (o-36:5) 5274 6196 2648 5184 4529 5012 3077 4839 4675 4369 5675 5345 4238 4619 4623 5072 5537 6204 5793 6460 5890 4895 4606 5552 PC (p-38:4) or PC (o-38:5) A 2088 1498 1112 1887 2147 2208 1441 1820 2058 1295 1407 1876 1461 1431 1074 1617 1468 2079 1313 1702 1704 1364 1792 1899 PC (p-38:4) or PC (o-38:5) B 954 3062 1375 1725 950 2118 1345 2332 998 858 794 889 616 720 397 561 479 1343 690 907 894 542 1054 1202 PC (p-38:5) or PC (o-38:6) 1080 1127 901 1236 381 340 1106 1048 1169 766 397 237 226 1101 166 257 953 493 314 137 1128 827 354 183 PC (p-40:1) or PC (o-40:2) 3091 5643 6367 7824 1875 6511 7465 6805 6717 1565 1673 1916 1306 2896 629 1332 481 2044 563 1799 2140 2128 2365 3407 PC (p-40:3) or PC (o-40:4) 260 2112 615 3066 513 2698 2371 2331 1989 363 203 205 270 256 105 134 114 440 71 185 104 114 156 238 PC (p-40:4) or PC (o-40:5) 215 226 215 372 169 1791 179 1934 2287 103 1129 1368 900 165 88 121 120 177 970 1606 1560 1415 1571 2186 PC (p-42:4) or PC (o-42:5) 1052 1237 1024 1755 1447 1595 1404 1804 1858 1071 1472 1539 986 1697 472 929 560 1467 945 1952 2151 1630 2149 2804 PC (p-42:5) or PC (o-42:6) 623 242 167 552 1512 569 95 572 201 1260 1237 1384 935 1135 519 1161 78 149 153 1412 1782 64 1394 2583 PE (32:1) 2790 2938 2327 3389 1205 2547 3022 3912 2782 850 1033 1271 1029 1699 327 41 261 1562 621 662 971 671 1158 2013 PE (34:1) 22085 23304 20553 32367 16400 20967 27676 30757 22116 12579 14696 15618 13351 19985 7304 11958 5102 18541 11204 12649 13532 10852 16609 23556 PE (34:2) 16460 18741 17376 20182 13443 15635 18810 22022 16705 11305 12846 11951 11769 13248 6149 9723 3472 15994 8937 9141 10815 8435 12839 16394 PE (34:3) 17533 12569 18499 20118 14255 11842 19169 14925 13729 12438 13023 9806 13578 13740 4482 7509 1084 11362 8770 14627 11894 13173 15659 16645 PE (36:1) 644 946 3911 733 943 993 5019 678 912 673 678 620 472 1039 586 805 573 1198 996 949 744 631 948 1075 PE (36:2) 28402 36225 33617 38630 31091 31218 39910 44289 30534 23468 28575 26095 24541 32894 12459 20748 8685 24655 21808 20911 21601 16873 25570 33646 PE (36:3) 34488 34165 37462 46052 36577 30053 45405 46142 34853 29686 33840 32979 32606 38075 19487 23422 11164 29716 31290 33727 31483 22105 34699 47872 PE (36:4) 10115 14205 9076 15374 7214 13380 13620 21573 13549 6604 11555 10491 5691 10146 4972 7014 4407 24357 6839 7563 7554 5041 9265 15987 PE (38:2) 291 653 456 752 730 891 332 837 796 591 763 796 512 634 448 599 443 815 566 703 658 585 705 893 PE (38:4) A 880 972 1063 995 689 807 1299 896 759 651 784 746 1232 680 575 720 600 754 547 766 775 660 684 859 PE (38:4) B 67923 79205 64498 113668 68146 108013 95689 116212 103311 62255 104184 100690 60533 81337 53639 75591 51225 127492 88548 90102 84518 54442 94325 132194 PE (38:6) 676 1018 676 1254 627 1168 744 2617 1229 698 1234 985 696 805 915 863 1079 2127 609 1108 928 639 617 609 PE (40:6) 1099 3902 1963 2380 1552 1272 847 3390 2544 2126 3424 1646 1348 4759 1536 1286 888 3061 736 1097 1434 1098 3411 1171 PE (40:8) 7971 7600 7614 9405 8386 7543 9650 7649 8988 9060 7016 1638 6444 5259 2542 8117 1101 5528 6017 7873 6089 5952 6579 6195 PE (p-34:1) or PE (o-34:2) 23791 26040 21672 29109 20590 20105 27605 26617 22140 14453 17855 18725 18132 26261 9008 13792 6514 17287 13565 13473 14117 11483 16026 20759 PE (p-34:2) or PE (o-34:3) 11434 13377 8411 15739 11168 9093 12388 18053 10889 7868 12462 13764 9899 14088 5431 6720 1886 14818 11133 5117 6924 4138 6067 12272 PE (p-36:1) or PE (o-36:2) 7477 15352 13252 15419 6952 15863 12753 10092 13553 13808 13137 18350 6000 9982 4086 14104 9500 9630 9264 7964 11198 13713 PE (p-36:2) or PE (o-36:3) 10484 11774 9352 12682 11788 9235 11361 12324 9384 8258 13287 12466 11562 13001 6292 7303 3156 11751 11288 7313 6954 5011 8247 11019 PE (p-36:4) or PE (o-36:5) 113691 113125 73714 122866 99730 120703 89296 141903 116169 77602 115545 107347 78539 112373 71605 97227 79376 142389 107166 112447 109549 79195 105637 133940 PE (p-36:5) or PE (o-36:6) 1899 625 1077 703 366 482 598 863 443 340 383 342 458 334 194 286 219 483 711 355 1029 304 325 456 PE (p-38:2) or PE (o-38:3) 1646 1931 1826 435 1062 1523 1080 1732 324 736 1762 1893 1460 383 701 941 1267 PE (p-38:3) or PE (o-38:4) 5602 2929 3131 6316 7010 4948 5282 5983 7049 6053 6279 5635 5234 5957 2031 4824 1307 5196 3737 4648 5481 3947 7195 6112 PE (p-38:4) or PE (o-38:5) 84445 85722 50411 94711 81234 94306 60205 108628 83490 62986 87186 87161 68999 75609 47725 70468 54754 104430 69934 81126 77363 60507 79201 94916 PE (p-38:5) or PE (o-38:6) 50542 38874 31075 51513 41029 44631 40051 47315 46854 36299 51338 51227 36783 53025 27659 37931 30033 64554 51081 55099 47936 29646 50777 63867 PE (p-38:6) or PE (o-38:7) 3511 5552 3489 5245 1965 5524 4144 9648 4170 1553 3697 2375 2042 2325 1700 2320 4355 4997 2370 4054 2848 2347 1714 2925 PE (p-40:4) or PE (o-40:5) 984 3060 941 1394 4126 4600 5315 3316 3544 2131 1197 1708 3401 2312 1993 721 792 993 1157 1675 1822 PE (p-40:5) or PE (o-40:6) 2042 2798 1352 558 2279 2559 680 3089 2650 1051 1917 898 1577 801 1390 2347 1664 3785 2936 1213 1955 1950 3045 PE (p-40:6) or PE (o-40:7) 2224 3061 1655 2740 1253 3529 2068 4206 2573 992 1576 1403 1113 1291 811 1145 1333 2732 1344 1895 1399 1246 204 1619 PE (p-40:7) or PE (o-40:8) 1452 1752 1439 1872 868 1835 1449 2105 1618 824 1518 1129 834 1042 837 945 1614 1823 1116 1575 1113 942 927 1131 PG (34:2) 1335 1750 1521 1915 1368 1745 2193 2151 1388 1282 1241 1358 1111 1404 465 989 549 1993 867 1309 1244 978 1334 2621 PI (34:1) 135 133 247 25955 148 185 29116 260 191 200 464 414 491 666 137 135 295 214 127 219 216 162 116 234 PI (34:2) 18090 23323 23242 25852 17393 23329 23322 25609 24617 15500 15398 17375 15312 17273 6366 11325 3232 23394 11975 13940 13852 10535 16823 22090 PI (36:2) 24074 27516 11528 14275 22362 21348 20110 7136 23949 15686 19663 20575 17868 24932 9391 14813 4861 22430 16098 16343 15835 11009 18550 27384 PI (36:4) 13535 12230 9379 14207 11322 12715 11656 14042 13958 11151 14497 14122 9680 13760 7237 10883 6237 18482 12052 12093 13309 9751 13372 14237 PI (38:4) 278761 129879 144002 305069 127216 108803 232351 184323 154495 87659 165240 214245 135093 182141 28963 67964 32793 145043 83381 87421 122451 38420 110245 201342 SM (d32:1) 803 801 718 918 725 866 866 963 688 681 669 820 523 860 459 669 34 977 635 978 875 63 885 1258 SM (d34:0) 1097 1372 1247 5035 1027 1299 4979 6226 1295 1016 1291 1111 860 1248 1135 1204 768 1187 1436 983 1184 895 956 1097 SM (d34:1) 38098 37544 37835 41579 30019 59800 40115 50034 44150 25126 32691 26923 27154 26208 30765 37312 43094 42922 23899 48072 26794 33958 45020 42986 SM (d34:2) 1565 1311 965 1451 1666 1454 952 1354 1288 1721 2383 2076 1718 1530 2049 1824 2091 3784 2638 2467 2536 1935 2237 2200 SM (d36:1) 12908 11608 8180 12862 14293 14122 7834 14113 13837 14486 18819 17757 15126 15854 16327 14532 17616 22995 21978 21410 20787 14713 20254 19462 SM (d36:2) 5442 4677 2800 3304 3338 4085 2161 1701 5338 2079 3301 3858 3189 3500 1979 3198 2323 2781 2507 4234 3085 2036 5218 2488 SM (d38:0) 2280 2675 1450 2461 2446 2370 1486 2464 2559 2327 3091 2290 2458 2508 2513 2551 2638 3527 3249 3278 3317 309 2480 3248 SM (d38:1) 6450 9589 4358 28403 7495 7490 25406 25467 8498 8428 11920 10127 8644 8538 10101 10039 10814 17725 13686 13120 13043 9238 12434 12014 SM (d38:2) 397 111 69 448 430 452 72 438 487 556 867 726 646 507 743 583 655 1357 1012 788 919 630 680 738 SM (d39:1) 706 2240 1618 668 566 676 357 624 566 542 968 717 1239 854 541 477 692 748 992 887 875 622 717 785 SM (d40:1) 8972 11155 1454 2701 9832 11682 6592 2657 12123 10229 13126 11686 10260 10500 9190 11773 10800 16723 13950 14905 14801 10986 13444 15083 SM (d40:2) A 1330 1097 100 1251 1312 1268 986 1232 1311 1193 1502 1767 1457 1625 1429 1330 1104 1628 1760 1602 1642 1578 1556 1911 SM (d40:2) B 646 635 745 1296 1215 426 884 103 817 971 992 1529 792 866 1249 887 1011 1205 1725 1673 1649 652 1119 1209 SM (d41:1) 2611 1142 3013 3348 2632 3008 3025 1367 3084 2610 3873 3096 2394 2812 1685 2620 2429 4288 3682 3659 3418 2225 3340 3665 SM (d41:2) 2699 1130 1542 5162 235 1762 4405 4195 3199 2117 424 331 202 2586 189 2210 274 3259 2596 249 2906 1914 2926 3214 SM (d42:0) 3886 3788 4088 4267 3081 5395 4278 3546 4781 2270 3868 3527 2298 3484 2266 3068 2569 4167 3501 3493 4055 3126 3563 3781 SM (d42:1) 21957 20352 21607 31262 18918 32507 26202 3095 29468 16809 24549 22149 16610 18523 13633 20487 17718 26259 21491 25368 24633 19147 23264 26295 SM (d42:2) A 27214 25811 24874 31992 26463 34201 30547 5636 5880 23570 30419 30766 25336 28477 23223 28124 25835 39675 36326 36120 34853 23682 33606 37306 SM (d42:2) B 13428 1818 2874 4795 2908 18578 2706 2287 1630 2489 1624 1910 1279 1993 1683 8313 2583 4893 2555 1938 2828 3359 SM (d42:3) A 11378 12070 9184 15180 12894 11021 12147 15111 11870 10443 12678 13003 10283 12061 6477 9675 6544 11090 10297 10736 10460 8637 10300 14158 SM (d42:3) B 4043 4476 3478 5330 5723 5117 3448 5115 6438 5924 8256 7704 5902 5545 6349 6408 6310 8714 8665 7823 7123 5602 7350 7606 SM (d43:1) 1032 634 1072 1337 643 644 2261 723 751 668 889 897 686 801 368 545 435 647 827 674 797 521 741 888 SM (d44:2) 3460 3490 4609 363 1890 4283 6739 4068 205 1332 1893 1825 1260 2095 529 943 740 1800 1429 2280 2395 1780 2612 2744 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Identifier Batch m/z Batch RT Adduct Formula InChI Key Comment Ceramide (d32:1) 4.99_544.45 _5.13_554.48 544.4499 _568.4941 4.993 [M+Cl]- _[M+HCOO]- C32H63NO3 ZKRPGPZHULJLKJ-JHRQRACZSA-N Ceramide (d33:1) 5.32_558.47 _5.48_568.5 558.4655 _582.5109 5.351 [M+Cl]- _[M+HCOO]- C33H65NO3 QBFXCLDNTKBAPQ-STSAHMJASA-N No MSMS, matches accurate mass, ionization pattern, and isotope pattern Ceramide (d34:0) 5.89_574.50 _6.08_584.53 574.4967 _598.5411 6.045 [M+Cl]- _[M+HCOO]- C34H69NO3 GCGTXOVNNFGTPQ-JHOUSYSJSA-N Ceramide (d34:1) 5.66_572.48 _5.79_582.51 572.4805 _596.5254 5.792 [M+Cl]- _[M+HCOO]- C34H67NO3 YDNKGFDKKRUKPY-TURZORIXSA-N no MSMS Ceramide (d34:2) 5.09_570.47 _5.23_580.49 570.4658 _594.5098 5.102 [M+Cl]- _[M+HCOO]- C34H65NO3 XXWRZIYYFPIQHE-XPAOSYCESA-N Ceramide (d36:1) 6.36_600.51 _6.55_610.54 600.5129 _624.5567 6.442 [M+Cl]- _[M+HCOO]- C36H71NO3 MJQIARGPQMNBGT-WWUCIAQXSA-N Ceramide (d38:1) 7.06_628.54 _7.27_638.57 628.5441 _652.588 7.159 [M+Cl]- _[M+HCOO]- C38H75NO3 XWBWIAOWSABHFI-NUKVNZTCSA-N Ceramide (d39:1) 7.41_642.567.63_652.59 642.5615 _666.6037 7.532 [M+Cl]- _[M+HCOO]- C39H77NO3 WYSRACVJQVNCRW-PQPBPFPMSA-N Ceramide (d40:0) 7.96_658.59 _7.96_668.62 658.591 _682.6335 8.09 [M+Cl]- _[M+HCOO]- C40H81NO3 SXPRAKSDHOEHIG-ZESVVUHVSA-N no MSMS Ceramide (d40:1) 7.74_656.58 _7.91_666.6 656.5756 _680.6193 7.857 [M+Cl]- _[M+HCOO]- C40H79NO3 KEPQASGDXIEOIL-GLQCRSEXSA-N no MSMS Ceramide (d40:2) 7.08_654.56 _7.36_664.59 654.5597 _678.6037 7.249 [M+Cl]- _[M+HCOO]- C40H77NO3 HILTUFAERVOALR-MQXYEJFFSA-N Ceramide (d41:1) 8.06_670.59 _8.29_680.62 670.5907 _694.635 8.181 [M+Cl]- _[M+HCOO]- C41H81NO3 NAJHAHQNQCNWOP-PUYNVXOJSA-N Ceramide (d42:0) 8.59_686.62 _8.59_696.65 686.6212 _710.6667 8.714 [M+Cl]- _[M+HCOO]- C42H85NO3 BPLYVSYSBPLDOA-WVILEFPPSA-N no MSMS Ceramide (d42:1) 8.37_684.61 _8.52_694.64 684.61 _708.6507 8.497 [M+Cl]- _[M+HCOO]- C42H83NO3 ZJVVOYPTFQEGPH-AUTSUKAISA-N no MSMS Ceramide (d42:2) A 7.70_682.59 _7.75_692.62 682.591 _706.6355 7.815 [M+Cl]- _[M+HCOO]- A C42H81NO3 VJSBNBBOSZJDKB-KPEYJIHVSA-N Ceramide (d42:2) B 7.89_692.62 706.6355 8.023 [M+HCOO]- B C42H81NO3 VJSBNBBOSZJDKB-KPEYJIHVSA-N no MSMS Ceramide (d43:1) 8.57_698.62 _8.89_708.65 698.6223 _722.6662 8.873 [M+Cl]- _[M+HCOO]- C43H85NO3 QHPYSHVSWAOLHS-PVNBSDFKSA-N Ceramide (d44:1) 8.97_712.64 _9.2_722.67 712.6369 _736.6822 9.08 [M+Cl]- _[M+HCOO]- C44H87NO3 CJROVRTUSFQVMR-GVOPMEMSSA-N FA (16:0) 3.25_255.23 255.233 2.552 [M-H]- C16H32O2 IPCSVZSSVZVIGE-UHFFFAOYSA-N FA (16:1) 2.71_253.22 253.2173 1.906 [M-H]- C16H30O2 SECPZKHBENQXJG-FPLPWBNLSA-N FA (18:0) 3.82_283.26 283.2643 3.24 [M-H]- C18H36O2 QIQXTHQIDYTFRH-UHFFFAOYSA-N FA (18:1) 3.34_281.25 281.2486 2.768 [M-H]- C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N FA (18:2) 2.94_279.23 279.2331 2.138 [M-H]- C18H32O2 JBYXPOFIGCOSSB-XBLVEGMJSA-N no MSMS FA (20:4) 2.85_303.23 303.233 2.022 [M-H]- C20H32O2 YZXBAPSDXZZRGB-DOFZRALJSA-N FA (22:4) 3.27_331.26 331.2643 2.745 [M-H]- C22H36O2 TWSWSIQAPQLDBP-DOFZRALJSA-N FA (22:5) 2.66_327.23 327.2333 2.763 [M-H]- C22H32O2 MBMBGCFOFBJSGT-KUBAVDMBSA-N GlcCer (d38:1) A 6.39_790.60 790.5969 6.484 [M+Cl]- C44H85NO8 DFELABABMXOKTD-IYFIADHGSA-N no MSMS, isotope pattern matches [M+Cl]-, RT matches [M+HCOO]-, adduct pattern matches Ceramide GlcCer (d38:1) B 6.59_800.63 814.6409 6.492 [M+HCOO]- C44H85NO8 DFELABABMXOKTD-IYFIADHGSA-N GlcCer (d38:1) C 6.39_790.60 _6.59_800.63 790.5969 _814.6409 6.492 [M+Cl]- _[M+HCOO]- C44H85NO8 DFELABABMXOKTD-IYFIADHGSA-N GlcCer (d40:1) 7.28_818.63 _7.28_828.66 818.628 _842.6727 7.191 [M+Cl]- _[M+HCOO]- C46H89NO8 YIGARKIIFOHVPF-YAEABVQUSA-N no MSMS GlcCer (d41:1) 7.40_832.64 _7.63_842.67 832.6413 _856.688 7.532 [M+Cl]- _[M+HCOO]- C47H91NO8 SJGWLQDELUWRDA-MUYAOIFFSA-N GlcCer (d42:1) 7.95_846.66 _7.91_856.69 846.66 _870.704 7.857 [M+Cl]- _[M+HCOO]- C48H93NO8 POQRWMRXUOPCLD-AAAFHMTMSA-N no MSMS GlcCer (d42:2) 7.04_844.65 _7.27_854.67 844.6453 _868.6883 7.173 [M+Cl]- _[M+HCOO]- C48H91NO8 WBOZIXHPUPAOIA-RBELZSLISA-N GlcCer(d14:1(4E)/20:0(2OH)) 4.97_750.53 750.5285 5.058 [M+Cl]- C40H77NO9 YYILQTLJZBSOCA-IMJQGFQJSA-N Accurate Mass Match/noMSMS Isotope pattern matches [M+Cl]- LPC (16:0) 1.55_540.33 554.3464 1.596 [M+HCOO]- C24H50NO7P ASWBNKHCZGQVJV-HSZRJFAPSA-N LPC (18:0) A 2.17_568.36 582.3778 2.402 [M+HCOO]- A C26H54NO7P IHNKQIMGVNPMTC-RUZDIDTESA-N LPC (18:0) B 2.36_568.36 582.3777 2.409 [M+HCOO]- B C26H54NO7P IHNKQIMGVNPMTC-RUZDIDTESA-N LPC (18:1) 1.71_566.35 580.362 1.735 [M+HCOO]- C26H52NO7P YAMUFBLWGFFICM-PTGWMXDISA-N no MSMS LPC (18:2) 1.21_554.30 _1.25_564.33 554.301 _578.3469 1.321 [M+Cl]- _[M+HCOO]- C26H50NO7P SPJFYYJXNPEZDW-FTJOPAKQSA-N LPE (16:0) 1.6_452.28 452.2782 1.662 [M-H]- C21H44NO7P CKPBBEOJHAPPBT-HXUWFJFHSA-N LPE (18:2) 1.31_476.28 476.2783 1.363 [M-H]- C23H44NO7P DBHKHNGBVGWQJE-USWSLJGRSA-N no MSMS LPE (20:4) 1.28_500.28 500.2784 1.329 [M-H]- C25H44NO7P JPNPIRVRGLGTRE-YSKCIPFOSA-N PC (32:0) 5.48_768.54 _5.65_778.56 768.5382 _792.5761 5.601 [M+Cl]- _[M+HCOO]- C40H80NO8P KILNVBDSWZSGLL-KXQOOQHDSA-N GPCho(16:0/16:0) PC (32:1) 5.09_776.54 790.5604 4.952 [M+HCOO]- C40H78NO8P QIBZFHLFHCIUOT-NPBIGWJUSA-N GPCho(16:0/16:1(7Z)) PC (32:2) 4.56_774.53 788.5442 4.558 [M+HCOO]- C40H76NO8P GPWHCUUIQMGELX-VHQDNGOZSA-N GPCho(14:0/18:2(2E,4E)) PC (33:1) 5.4_790.56 804.5761 5.276 [M+HCOO]- C41H80NO8P GXTATYLPYLLNLV-MGIDVFSBSA-N GPCho(15:0/18:1(11E)) PC (33:2) 4.87_788.55 802.5599 4.756 [M+HCOO]- C41H78NO8P SBNDHGBVMZMSNL-UESLNCBNSA-N PC (34:0) 6.29_806.59 820.6068 6.303 [M+HCOO]- C42H84NO8P PZNPLUBHRSSFHT-RRHRGVEJSA-N GPCho(16:0/18:0) PC (34:1) 5.54_794.55 _5.73_804.58 794.547 _818.5917 5.676 [M+Cl]- _[M+HCOO]- C42H82NO8P WTJKGGKOPKCXLL-VYOBOKEXSA-N PC (34:2) 5.22_792.54 _5.22_802.56 _5.22_742.54 792.5396 _816.5761 _742.5392 5.158 [M+Cl]- _[M+HCOO]- _[M-CH3]- C41H78NO8P JLPULHDHAOZNQI-ZTIMHPMXSA-N PC (34:3) 4.65_800.54 814.5601 4.658 [M+HCOO]- C40H80NO8P CNNSEHUKQJCGTE-UPPWDXJYSA-N matched from Neg mode PC (34:4) 4.51_798.53 812.5448 4.508 [M+HCOO]- C42H76NO8P YWDDIWXKFJEMKF-JTZVLWBESA-N PC (35:1) 6.06_818.59 832.6072 6.016 [M+HCOO]- C43H84NO8P MFHIZGSSDZJFKD-IYEJTHTFSA-N matched from Neg mode PC (35:2) 5.56_816.58 830.5917 5.501 [M+HCOO]- C43H82NO8P ZSKWZJYUVZYDQU-WESJWMGVSA-N GPCho(17:0/18:2(2E,4E)) PC (35:4) 4.67_812.55 826.5607 4.656 [M+HCOO]- C43H78NO8P LYNZMLHNPYEREG-ZHMZGHMTSA-N PC (36:1) 6.41_832.61 846.623 6.293 [M+HCOO]- C44H86NO8P ATHVAWFAEPLPPQ-VRDBWYNSSA-N GPCho(18:0/18:1(11E)) PC (36:2) 5.72_820.56 _5.89_830.59 820.5603 _844.6074 5.851 [M+Cl]- _[M+HCOO]- C44H84NO8P SNKAWJBJQDLSFF-NVKMUCNASA-N PC (36:3) A 5.13_828.58 842.5917 5.106 [M+HCOO]- A C44H82NO8P YPAZQMWFRMHBBM-CLKMJQEKSA-N PC (36:3) B 5.38_828.58 842.5917 5.508 [M+HCOO]- B C44H82NO8P YPAZQMWFRMHBBM-CLKMJQEKSA-N GPCho(18:1(11E)/18:2(2E,4E)) PC (36:4) A 4.81_826.56 840.5761 4.802 [M+HCOO]- A C44H80NO8P IIZPXYDJLKNOIY-JXPKJXOSSA-N GPCho(16:0/20:4(5E,8E,11E,14E)) PC (36:4) B 5.12_826.56 840.5761 4.986 [M+HCOO]- B C44H80NO8P IIZPXYDJLKNOIY-JXPKJXOSSA-N GPCho(16:0/20:4(5E,8E,11E,14E)) PC (37:2) 6.22_844.61 858.6233 6.228 [M+HCOO]- C45H86NO8P MCZUABDVGPPWPM-HJTCUGKVSA-N PC (37:4) 5.4_840.58 854.5918 5.458 [M+HCOO]- C45H82NO8P QRPUCJXFPYFTMB-FBFLODOBSA-N no MSMS PC (38:2) 6.49_858.62 872.6381 6.384 [M+HCOO]- C46H88NO8P KXXLFCAPKGRXBT-FMJYHZMHSA-N GPCho(18:2(2E,4E)/20:0) PC (38:3) 5.87_846.58 _5.99_856.61 846.5786 _870.623 6.02 [M+Cl]- _[M+HCOO]- C46H86NO8P OJHJKEBRZSDTTL-VHWCKNCUSA-N PC (38:4) 5.79_854.59 868.6074 5.795 [M+HCOO]- A C46H84NO8P PSVRFUPOQYJOOZ-QNPWAGBNSA-N GPCho(16:0/22:4(7Z,10Z,13Z,16Z)) PC (38:5) A 5.16_852.58 866.5922 5.108 [M+HCOO]- A C46H82NO8P YLWBKBDNHWQEFU-YJXJLLHLSA-N GPCho(18:1(11E)/20:4(5E,8E,11E,14E)) PC (38:5) B 5.18_852.58 866.5916 5.186 [M+HCOO]- B C46H82NO8P YLWBKBDNHWQEFU-YJXJLLHLSA-N PC (38:6) 4.95_850.56 864.5761 4.908 [M+HCOO]- C46H80NO8P PLZBTDKJYHXIEW-DZUXOTHRSA-N GPCho(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) PC (40:4) 6.29_882.62 896.6381 6.22 [M+HCOO]- C48H88NO8P QQIYXJBHMDYXHH-NMUBDWGHSA-N GPCho(18:0/22:4(7Z,10Z,13Z,16Z)) PC (40:5) 5.76_880.61 894.623 5.845 [M+HCOO]- A C48H86NO8P LJFKFKIYUJNFPZ-ZLFSCUDPSA-N GPCho(18:0/22:5(4Z,7Z,10Z,13Z,16Z)) PC (40:6) 5.55_878.59 892.6076 5.551 [M+HCOO]- B C48H84NO8P FYVNIFOYDIIODX-KNKJIUSSSA-N GPCho(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) PC (40:8) 4.59_874.56 888.5756 4.558 [M+HCOO]- C48H80NO8P BFCSBEFTXQRIOJ-IMYLGOOQSA-N GPCho(20:4(5E,8E,11E,14E)/20:4(5E,8E,11E,14E)) PC (o-32:0) 6.04_764.58 778.5936 6.029 [M+HCOO]- C40H82NO7P SVWBXNAUENUONE-LDLOPFEMSA-N PC (p-32:0) or PC (o-32:1) 5.97_762.56 776.5801 5.934 [M+HCOO]- C40H80NO7P KEVGQWGZKKFGDC-JCUPVDEDSA-N PC (p-34:0) or PC (o-34:1) 6.08_790.6 804.6124 6.087 [M+HCOO]- C42H84NO7P QCGUXAIDEOWPBV-SNKLRXETSA-N no MSMS PC (p-34:1) or PC (o-34:2) A 5.56_788.58 802.5962 5.568 [M+HCOO]- A C42H82NO7P MBRHHFWRXQYYAN-RTVLTNFHSA-N no MSMS PC (p-34:1) or PC (o-34:2) B 6.05_788.58 802.5968 5.987 [M+HCOO]- B C42H82NO7P MBRHHFWRXQYYAN-RTVLTNFHSA-N PC (p-34:2) or PC (o-34:3) 5.51_786.56 800.5804 5.384 [M+HCOO]- C42H80NO7P QLEHHUPUHJPURI-PWYDUFMYSA-N no MSMS PC (p-36:3) or PC (o-36:4) 5.51_812.58 826.5968 5.458 [M+HCOO]- C44H82NO7P SOUZQPFUXRVDGK-KCTKZSJBSA-N no MSMS PC (p-36:4) or PC (o-36:5) 5.4_810.57 824.5811 5.26 [M+HCOO]- C44H80NO7P IOYKZPNDXIIXLN-LOQSCQKMSA-N no MSMS PC (p-38:4) or PC (o-38:5) A 5.55_838.6 852.6124 5.491 [M+HCOO]- A C46H84NO7P DBQMOXDLWKVKKG-REWQMPQJSA-N no MSMS PC (p-38:4) or PC (o-38:5) B 5.88_838.60 852.6119 6.02 [M+HCOO]- B C46H84NO7P DBQMOXDLWKVKKG-REWQMPQJSA-N PC (p-38:5) or PC (o-38:6) 5.32_836.58 850.5957 5.316 [M+HCOO]- C46H82NO7P ATTCDOPAYPGSLE-LQULQHAGSA-N PC (p-40:1) or PC (o-40:2) 6.95_872.68 886.6901 6.859 [M+HCOO]- C48H94NO7P KYEGAYPFBCAHDL-SPACVREBSA-N PC (p-40:3) or PC (o-40:4) 6.66_868.64 882.6584 6.759 [M+HCOO]- C48H90NO7P PC (p-40:4) or PC (o-40:5) 6.17_866.63 880.6426 6.156 [M+HCOO]- C48H88NO7P PC (p-42:4) or PC (o-42:5) 6.85_894.66 908.6739 6.773 [M+HCOO]- C50H92NO7P PC (p-42:5) or PC (o-42:6) 6.09_892.64 906.6569 6.241 [M+HCOO]- C49H86NO8P PE (32:1) 5.27_688.49 688.4916 5.28 [M-H]- C37H72NO8P CZOSTDZGCCEZTJ-WMHOIYFHSA-N PE (34:1) 5.93_716.52 716.5236 5.892 [M-H]- C39H76NO8P FHQVHHIBKUMWTI-OTMQOFQLSA-N PE (34:2) 5.4_714.51 714.5079 5.276 [M-H]- C39H74NO8P HBZNVZIRJWODIB-NHCUFCNUSA-N GPEtn(16:0/18:2(2E,4E)) PE (34:3) 4.89_712.49 712.4918 4.863 [M-H]- C39H72NO8P SSRRIJSEUKHYFB-DFCPKGTFSA-N PE (36:1) 5.73_744.55 744.5548 5.676 [M-H]- C41H80NO8P JQKOHRZNEOQNJE-ZZEZOPTASA-N no MSMS PE (36:2) 6.03_742.54 742.5392 6.045 [M-H]- C41H78NO8P MWRBNPKJOOWZPW-CLFAGFIQSA-N GPEtn(18:0/18:2(2E,4E)) PE (36:3) 5.43_740.52 740.523 5.351 [M-H]- C41H76NO8P DOILLFCKSSPXMF-ZKZIFNJMSA-N GPEtn(18:1(11E)/18:2(2E,4E)) PE (36:4) 5.3_738.51 738.5079 5.166 [M-H]- C41H74NO8P DUQDVNACTOXOJA-KTKXOIIHSA-N GPEtn(16:0/20:4(5E,8E,11E,14E)) PE (38:2) 5.88_770.57 770.5705 5.841 [M-H]- C43H82NO8P CLPMAPXZURYSNH-CNBLIUODSA-N GPEtn(18:2(2E,4E)/20:0) PE (38:4) A 5.11_766.54 766.5392 5.138 [M-H]- A C43H78NO8P ANRKEHNWXKCXDB-BHFWLYLHSA-N GPEtn(18:0/20:4(5E,8E,11E,14E)) PE (38:4) B 5.93_766.54 766.5392 5.934 [M-H]- B C43H78NO8P ANRKEHNWXKCXDB-BHFWLYLHSA-N no MSMS PE (38:6) 5.11_762.51 762.5079 4.985 [M-H]- C43H74NO8P VRBJSZDBPQLNEM-PFTGJCAASA-N GPEtn(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) PE (40:6) 4.96_790.54 790.5392 5.058 [M-H]- C45H78NO8P FEABWDMFZNBFCT-KUVQHVNNSA-N no MSMS PE (40:8) 4.73_786.51 786.5076 4.739 [M-H]- PE (p-34:1) or PE (o-34:2) 6.26_700.53 700.5277 6.228 [M-H]- C39H76NO7P PE(P-16:0/18:1(11E)) PE (p-34:2) or PE (o-34:3) 5.72_698.51 698.5127 5.684 [M-H]- C39H74NO7P PE(P-16:0/18:2(2E,4E)) PE (p-36:1) or PE (o-36:2) 6.96_728.56 728.5594 6.867 [M-H]- C41H80NO7P PE(P-18:0/18:1(11E)) PE (p-36:2) or PE (o-36:3) 6.43_726.54 726.5443 6.309 [M-H]- C41H78NO7P XVXISDREVDGQPX-PISDLAQISA-N PE(P-18:0/18:2(2E,4E)) PE (p-36:4) or PE (o-36:5) 5.55_722.51 722.513 5.559 [M-H]- C41H74NO7P UUYSKERSKRMYME-MAIXUNBTSA-N PE(P-16:0/20:4(5E,8E,11E,14E)) PE (p-36:5) or PE (o-36:6) 5.13_720.5 720.4974 5.027 [M-H]- C41H72NO7P RLLOITCRNQRGJD-DFAKUSJGSA-N PE(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z)) PE (p-38:2) or PE (o-38:3) 7.11_754.58 754.575 7.016 [M-H]- C43H82NO7P PE (p-38:3) or PE (o-38:4) 6.56_752.56 752.5594 6.273 [M-H]- C43H80NO7P PE (p-38:4) or PE (o-38:5) 6.26_750.54 750.5443 6.253 [M-H]- C43H78NO7P URPXXNCTXCOATD-FXMFQVEGSA-N PE(P-18:0/20:4(5E,8E,11E,14E)) PE (p-38:5) or PE (o-38:6) 5.65_748.53 748.5287 5.618 [M-H]- C43H76NO7P KCNBSSYOJRUKOM-JALPNNRCSA-N no MSMS PE (p-38:6) or PE (o-38:7) 5.41_746.51 746.513 5.286 [M-H]- C43H74NO7P WVGALBKSWOUIEZ-XNHMFJFDSA-N PE(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) PE (p-40:4) or PE (o-40:5) 6.89_778.58 778.5752 6.879 [M-H]- C45H82NO7P PE(P-20:0/20:4(5E,8E,11E,14E)) PE (p-40:5) or PE (o-40:6) 6.3_776.56 776.5605 6.27 [M-H]- C45H80NO7P PE (p-40:6) or PE (o-40:7) 6.1_774.54 774.5443 6.054 [M-H]- C45H78NO7P FIJFPUAJUDAZEY-MNDXXDKYSA-N PE(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) PE (p-40:7) or PE (o-40:8) 5.48_772.53 772.5281 5.351 [M-H]- C45H76NO7P PG (34:2) 4.32_745.50 745.5023 4.439 [M-H]- A C40H75O10P VCYYBLIRAQBPTM-GDNUZSQHSA-N PI (34:1) 5.06_835.53 835.5342 4.919 [M-H]- C43H81O13P PDLAMJKMOKWLAJ-AGORXRROSA-N PI (34:2) 4.6_833.52 833.5186 4.158 [M-H]- C43H79O13P ZPUUVEHXYAPJAQ-KOHXHNRGSA-N GPIns(16:0/18:2(2E,4E)) PI (36:2) 5.16_861.55 861.5499 4.658 [M-H]- C45H83O13P KZVRAFHIKMDULK-PDPKURFXSA-N GPIns(18:0/18:2(2E,4E)) PI (36:4) 4.48_857.52 857.5186 4.386 [M-H]- C45H79O13P WPXXYOUAQYYXER-BFRKKRKTSA-N GPIns(16:0/20:4(5E,8E,11E,14E)) PI (38:4) 5.07_885.55 885.5499 4.558 [M-H]- C47H83O13P KRTOMQDUKGRFDJ-MWZLTEOLSA-N GPIns(18:0/20:4(5E,8E,11E,14E)) SM (d32:1) 4.26_719.53 733.5496 4.316 [M+HCOO]- C37H75N2O6P KYICBZWZQPCUMO-PSALXKTOSA-N no MSMS SM (d34:0) 5.16_749.58 763.5966 5.035 [M+HCOO]- C39H81N2O6P QHZIGNLCLJPLCU-QPPIDDCLSA-N SM (d34:1) 4.8_747.57 761.5809 4.785 [M+HCOO]- C39H79N2O6P RWKUXQNLWDTSLO-GWQJGLRPSA-N SM (d34:2) 4.35_745.55 759.5653 4.415 [M+HCOO]- C39H77N2O6P YLWSJLLZUHSIEA-CKSUKHGVSA-N no MSMS SM (d36:1) 5.42_765.57 _5.56_775.6 765.5673 _789.6128 5.568 [M+Cl]- _[M+HCOO]- C41H83N2O6P LKQLRGMMMAHREN-YJFXYUILSA-N no MSMS SM (d36:2) 4.87_763.55 _5.01_773.58 763.5534 _787.5971 4.902 [M+Cl]- _[M+HCOO]- C41H81N2O6P NBEADXWAAWCCDG-QDDWGVBQSA-N no MSMS SM (d38:0) 6.36_805.64 819.6563 6.209 [M+HCOO]- C43H89N2O6P UGRZESKDAPEULH-ACEXITHZSA-N SM (d38:1) 6.11_793.60 _6.27_803.63 793.5987 _817.644 6.286 [M+Cl]- _[M+HCOO]- C43H87N2O6P AADLTHQNYQJHQV-SVLGDMRNSA-N no MSMS SM (d38:2) 5.71_801.61 815.6284 5.667 [M+HCOO]- C43H85N2O6P MDRFMTLYKHBJTF-NQYLGBTJSA-N no MSMS SM (d39:1) 6.63_817.64 831.6571 6.576 [M+HCOO]- C44H89N2O6P YXSZOBWVQJIWNE-LUJNSPTCSA-N SM (d40:1) 6.80_821.63 _6.97_831.66 821.6302 _845.6748 6.925 [M+Cl]- _[M+HCOO]- C45H91N2O6P FJJANLYCZUNFSE-QVMKKYBKSA-N SM (d40:2) A 6.11_829.64 843.658 6.223 [M+HCOO]- A C45H89N2O6P FOULCGVQZYQEQM-DNXGLLHMSA-N SM (d40:2) B 6.35_829.64 843.658 6.329 [M+HCOO]- B C45H89N2O6P VBFKEZGCUWHGSK-ADSSWVSQSA-N SM (d41:1) 7.13_835.64 _7.22_845.67 835.6439 _859.6893 7.259 [M+Cl]- _[M+HCOO]- C46H93N2O6P SXZWBNWTCVLZJN-NMIJJABPSA-N SM (d41:2) 6.51_833.63 _6.72_843.66 833.6282 _857.6745 6.659 [M+Cl]- _[M+HCOO]- C46H91N2O6P JBDGKEXQKCCQFK-JWQIMADESA-N no MSMS SM (d42:0) 7.69_861.71 875.7218 7.609 [M+HCOO]- C47H97N2O6P SMJLGESYPKPRNU-CRCOQUFZSA-N SM (d42:1) 7.45_849.66 _7.62_859.69 849.6615 _873.7061 7.607 [M+Cl]- _[M+HCOO]- C47H95N2O6P QEDPUVGSSDPBMD-XTAIVQBESA-N SM (d42:2) A 6.76_847.65 _6.93_857.67 847.6463 _871.69 6.859 [M+Cl]- _[M+HCOO]- A C47H93N2O6P DACOGJMBYLZYDH-GXJPFUDISA-N no MSMS SM (d42:2) B 6.90_857.67 871.69 7.019 [M+HCOO]- B C47H93N2O6P DACOGJMBYLZYDH-GXJPFUDISA-N SM (d42:3) A 6.19_845.63 845.6299 5.873 [M+Cl]- A C47H91N2O6P TXFLWJQVQCDUDZ-BRUGZULGSA-N no MSMS, isotope pattern matches [M+Cl]-, RT matches [M+HCOO]- SM (d42:3) B 6.35_855.66 869.6754 6.293 [M+HCOO]- B C47H91N2O6P TXFLWJQVQCDUDZ-BRUGZULGSA-N no MSMS SM (d43:1) 7.67_873.70 887.7172 7.824 [M+HCOO]- C48H97N2O6P LXMARZYBSFYVSY-KUQVZNNZSA-N SM (d44:2) 7.42_885.71 899.7218 7.519 [M+HCOO]- C49H97N2O6P YXEXWUZHFGYOHJ-UOJCCMJYSA-N METABOLITES_END #END