#METABOLOMICS WORKBENCH michaelsa93_20151130_9118901_mwtab.txt DATATRACK_ID:440 efahy_20160115_125346 STUDY_ID:ST000329 ANALYSIS_ID:AN000526 PROJECT_ID:PR000264 VERSION 1 CREATED_ON January 15, 2016, 12:53 pm #PROJECT PR:PROJECT_TITLE Minimal change disease and focal segmental sclerosis in urine PR:PROJECT_SUMMARY This study will investigate if urine metabolomics can help understand the PR:PROJECT_SUMMARY pathophysiology of glomerular diseases. 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 Minimal change disease and focal segmental sclerosis in urine ST:STUDY_SUMMARY This study will investigate if urine metabolomics can help understand the ST:STUDY_SUMMARY pathophysiology of glomerular diseases. 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 60 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 2 Sample type:MCD SUBJECT_SAMPLE_FACTORS - 3 Sample type:MCD SUBJECT_SAMPLE_FACTORS - 4 Sample type:MCD SUBJECT_SAMPLE_FACTORS - 5 Sample type:MCD SUBJECT_SAMPLE_FACTORS - 6 Sample type:MCD SUBJECT_SAMPLE_FACTORS - 7 Sample type:MCD SUBJECT_SAMPLE_FACTORS - 8 Sample type:MCD SUBJECT_SAMPLE_FACTORS - 9 Sample type:MCD SUBJECT_SAMPLE_FACTORS - 10 Sample type:MCD SUBJECT_SAMPLE_FACTORS - 11 Sample type:MCD SUBJECT_SAMPLE_FACTORS - 12 Sample type:MCD SUBJECT_SAMPLE_FACTORS - 13 Sample type:FSGS SUBJECT_SAMPLE_FACTORS - 14 Sample type:FSGS SUBJECT_SAMPLE_FACTORS - 15 Sample type:FSGS SUBJECT_SAMPLE_FACTORS - 16 Sample type:FSGS SUBJECT_SAMPLE_FACTORS - 17 Sample type:FSGS SUBJECT_SAMPLE_FACTORS - 18 Sample type:FSGS SUBJECT_SAMPLE_FACTORS - 19 Sample type:FSGS SUBJECT_SAMPLE_FACTORS - 20 Sample type:FSGS SUBJECT_SAMPLE_FACTORS - 22 Sample type:FSGS SUBJECT_SAMPLE_FACTORS - 23 Sample type:Control SUBJECT_SAMPLE_FACTORS - 24 Sample type:Control SUBJECT_SAMPLE_FACTORS - 25 Sample type:Control SUBJECT_SAMPLE_FACTORS - 26 Sample type:Control SUBJECT_SAMPLE_FACTORS - 27 Sample type:Control SUBJECT_SAMPLE_FACTORS - 28 Sample type:Control SUBJECT_SAMPLE_FACTORS - 29 Sample type:Control SUBJECT_SAMPLE_FACTORS - 30 Sample type:Control SUBJECT_SAMPLE_FACTORS - 31 Sample type:Control SUBJECT_SAMPLE_FACTORS - 32 Sample type:Control #COLLECTION CO:COLLECTION_SUMMARY - CO:SAMPLE_TYPE Urine #TREATMENT TR:TREATMENT_SUMMARY There are 12 patient urines with minimal change disease (MCD), 9 patient urines TR:TREATMENT_SUMMARY with focal segmental sclerosis (FSGS), and 10 urines from healthy controls TR:TREATMENT_PROTOCOL_FILENAME StudyDesign-ElifErkan-102414.pdf #SAMPLEPREP SP:SAMPLEPREP_SUMMARY - SP:SAMPLEPREP_PROTOCOL_FILENAME .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 6530 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 23 24 25 26 27 28 29 30 31 32 Factors Sample type:MCD Sample type:MCD Sample type:MCD Sample type:MCD Sample type:MCD Sample type:MCD Sample type:MCD Sample type:MCD Sample type:MCD Sample type:MCD Sample type:MCD Sample type:FSGS Sample type:FSGS Sample type:FSGS Sample type:FSGS Sample type:FSGS Sample type:FSGS Sample type:FSGS Sample type:FSGS Sample type:FSGS Sample type:Control Sample type:Control Sample type:Control Sample type:Control Sample type:Control Sample type:Control Sample type:Control Sample type:Control Sample type:Control Sample type:Control Ceramide (d33:1) 1410 1227 1139 1154 3716 1519 1742 2260 1777 1337 4114 1307 1312 1515 1156 1368 1147 1260 3585 1280 1295 1219 1248 1347 1243 1776 1650 1216 1231 1793 Ceramide (d34:0) 5065 4975 4830 4939 8211 7515 5491 6296 7285 4853 5570 5269 5201 5730 4061 3247 4905 5187 7090 4399 5437 5834 5419 6016 5538 8265 5437 5395 5405 5612 Ceramide (d34:1) 4673 839 1143 1226 25365 7689 4744 8275 6406 1671 43161 3525 2716 4636 1006 5093 1101 4488 36817 1367 543 1287 1534 1444 599 1754 2045 1584 562 2641 Ceramide (d34:2) 969 82 250 192 2376 974 602 1245 737 159 4810 721 345 520 262 1058 144 167 2928 290 47 202 143 123 71 197 191 102 78 156 Ceramide (d36:1) 1148 745 927 795 5920 1997 1672 2057 1631 892 4042 1306 1064 1289 763 906 689 1077 8877 721 935 939 964 941 713 1160 1692 827 718 2199 Ceramide (d38:1) 354 313 294 208 4392 1880 595 786 1138 289 1913 857 414 789 160 557 285 684 8160 236 207 283 373 220 164 585 681 562 182 1757 Ceramide (d40:1) 1107 456 506 466 7208 3054 1388 2105 2353 750 3775 1395 937 1681 362 1173 543 1532 33451 526 503 639 677 666 334 1479 1331 1254 353 3805 Ceramide (d40:2) 250 92 39 270 2455 533 309 405 393 145 1366 257 252 164 117 350 98 131 7086 93 46 316 157 88 29 168 78 227 173 108 Ceramide (d41:1) 445 196 278 162 2098 783 519 868 630 381 1269 418 441 442 187 454 201 436 15236 313 224 323 328 370 143 422 739 302 211 2264 Ceramide (d42:0) 189 249 397 295 556 380 484 882 311 267 371 313 502 610 225 241 197 300 2761 384 299 551 351 417 245 326 842 278 180 1860 Ceramide (d42:1) 983 454 683 483 5012 2224 1751 2667 2063 714 3154 1275 1027 1610 381 1001 542 1283 57157 1016 610 660 807 873 487 1350 1686 1148 547 4498 Ceramide (d42:2) A 1640 240 555 364 8908 2816 1570 2675 2547 635 6082 1214 866 1531 183 1250 502 1195 59612 520 145 332 893 1057 169 916 591 815 210 452 Ceramide (d42:2) B 1272 144 94 77 6167 2011 1367 2022 1765 129 4233 215 609 1091 177 868 324 786 35057 215 94 198 637 741 92 232 117 641 196 249 Ceramide (d44:1) 270 218 262 275 373 393 775 1289 434 343 285 263 377 543 194 259 288 383 1229 836 423 432 246 559 283 611 1100 563 315 3226 FA (16:0) 423222 461448 516019 490614 1373445 469770 301001 437731 639282 761120 598551 423610 514461 724241 470858 606594 436211 295288 886087 389781 411180 474656 247644 286931 279739 328993 291124 307835 297207 342871 FA (16:1) 2049 1587 5167 8901 25557 4564 4170 20277 6075 4338 26567 5079 4409 4329 5490 4949 3937 2878 42574 3599 3596 1122 2904 2567 5624 6084 4103 2755 2060 7052 FA (18:0) 1375389 1504050 2072219 1624058 2682254 1807219 1230785 1676741 1904171 2191347 1822989 1830946 1756380 2681891 1712040 2051652 1628833 1263163 1896256 1651730 1728292 1953668 1223860 1441903 1458642 1662600 1396560 1396776 1458303 1513481 FA (18:1) 30408 44586 71639 215506 556961 224572 81550 84676 54062 48761 954332 50476 40954 50903 1624291 143464 30549 17050 1581131 29139 22165 23155 17416 17922 28383 55494 27616 20941 13006 71767 FA (18:2) 5532 14219 23327 71127 229570 46796 44085 25031 10587 11180 573343 17315 6484 5594 22510 9645 9906 3489 1064487 13126 1680 2288 2794 1502 3319 4276 3975 2764 1000 11101 FA (20:4) 2644 2200 1711 1303 26140 9231 7445 5430 4386 3638 17091 7474 2556 3020 1061 4827 2143 2395 231903 3074 191 363 315 121 153 363 315 670 87 230 FA (20:5) 139 179 213 720 17432 232 183 223 247 195 3827 197 298 340 252 161 271 184 423 331 70 383 162 194 182 178 144 312 108 204 FA (22:4) 122 509 328 167 1051 118 1373 475 207 80 1939 235 49 126 96 269 179 79 9635 215 106 161 143 100 126 125 165 93 107 124 FA (22:6) 104 1646 100 1793 1009 1722 1618 107 1443 1160 1182 1339 108 1744 873 544 84 1673 1425 1435 1170 998 1361 96 1440 138 2111 1195 1138 86 GlcCer (d38:1) 350 349 167 306 3712 2512 280 334 977 430 455 894 233 422 104 299 637 537 1918 168 446 593 506 660 184 941 470 782 253 710 GlcCer (d40:1) 755 616 377 677 6724 5006 781 645 2328 955 1270 1569 550 1124 192 421 1103 1157 8280 246 904 1596 950 1148 528 2553 913 1542 497 1473 GlcCer (d41:1) 384 242 180 283 2277 1755 301 334 916 347 450 568 274 472 169 225 527 446 3599 142 371 553 485 593 200 918 400 580 314 515 GlcCer (d42:1) 841 460 352 553 6594 4598 903 955 2174 839 1392 1989 631 994 150 416 1200 1146 9262 314 881 1236 857 1192 373 2862 912 1298 459 1162 GlcCer (d42:2) 182 261 158 99 2778 909 267 264 566 207 532 535 244 311 95 239 225 346 8537 151 94 253 350 192 97 450 174 290 131 441 GlcCer(d14:1(4E)/20:0(2OH)) 201408 203301 188012 200063 227182 212759 214049 236534 241403 199148 180386 202723 206653 205709 179198 149413 198161 197532 429746 190095 225392 224369 215845 226881 228652 320565 215944 213415 225609 214925 LPC (16:0) 358 144 259 69 3012 1599 872 659 332 365 4600 370 334 292 370 708 303 526 327823 1066 74 63 78 412 238 39 236 186 46 157 LPC (18:0) A 141 97 145 73 949 568 344 434 211 366 1079 225 249 134 62 313 86 346 151749 441 87 137 17 77 134 120 254 199 78 146 LPC (18:0) B 131 97 145 73 930 542 342 434 211 366 1081 225 269 134 62 314 86 346 151790 466 70 137 17 77 134 120 254 199 84 146 LPC (18:1) 118 53 82 12 1037 259 207 198 90 89 967 48 182 56 14 638 86 120 66197 194 43 32 16 21 51 23 50 51 17 66 LPC (18:2) 254 33 55 32 1553 277 217 235 122 98 2785 65 448 48 24 1534 217 39 51449 1984 15 21 54 25 67 33 14 32 37 24 LPE (16:0) 134 479 105 38 684 459 238 147 806 156 409 1491 79 163 41 237 100 109 13420 182 23 78 234 44 44 49 93 36 227 92 LPE (20:4) 1132 51 85 68 1635 2919 231 200 188 176 825 229 423 1414 15 958 716 122 7503 601 275 461 265 2357 348 196 204 767 246 2203 PC (32:0) 548 57 156 286 166 1618 937 122 1138 58 2059 106 791 608 69 66 93 93 12562 88 29 101 64 316 62 171 100 51 59 75 PC (32:2) 361 261 44 458 1507 1949 375 296 1192 426 748 597 485 526 89 283 59 279 1930 230 39 473 475 292 73 635 380 599 36 352 PC (34:1) 6228 2403 1879 2978 16054 15276 4915 7503 12081 3483 16041 5306 9701 5777 1315 6709 3206 7491 102347 4889 1275 3327 3615 2363 1582 3970 4114 5768 1598 3473 PC (34:2) 5730 846 1749 3330 10916 7129 4136 10023 7985 2055 29192 3415 13050 3685 1905 6551 3434 7801 288720 5143 945 2240 1720 657 967 2779 3094 3952 925 1938 PC (34:3) 291 122 111 228 590 398 253 627 430 128 1332 232 609 201 110 444 163 445 8334 402 60 143 160 65 81 124 136 163 44 103 PC (34:4) 62 338 52 576 2695 1865 922 405 1486 449 1316 781 207 1140 241 94 71 149 1528 490 262 531 815 520 34 1101 557 779 39 861 PC (36:1) 926 361 233 457 2655 2411 771 1348 2163 490 2326 773 1932 725 275 1028 36 1312 23461 632 206 499 639 366 304 675 681 953 221 466 PC (36:2) 6490 1492 1142 7202 9628 6324 3787 10113 8742 5677 18421 5274 13891 3336 1799 7601 3409 7573 112726 6824 633 2358 2455 870 958 2218 4134 3667 703 1252 PC (36:3) A 571 36 22 211 966 911 261 512 349 112 1137 262 1052 270 82 940 371 670 13185 644 70 21 96 83 150 142 262 163 106 152 PC (36:3) B 2343 734 586 1128 3851 2223 1709 4522 5095 1172 6396 1305 6133 1221 925 3533 1087 3957 36913 3111 44 615 793 315 500 982 1634 1256 475 912 PC (36:4) A 1739 159 381 582 2204 956 1179 4442 1438 397 10717 818 2950 717 373 1293 535 1710 28704 1445 91 444 273 160 134 352 378 450 84 132 PC (36:4) B 3399 830 546 986 5723 4885 1705 3242 2436 975 7858 1998 6223 1518 518 6832 2534 4251 133385 4198 253 546 764 50 558 721 1459 970 357 841 PC (36:5) 222 80 53 194 263 290 147 349 243 84 319 102 1078 114 41 576 82 511 11619 215 19 41 169 38 50 39 29 64 43 76 PC (38:3) 1469 425 245 395 1814 1688 915 2494 2546 558 4078 608 3665 869 405 1805 598 2302 27845 1304 210 385 622 225 277 385 865 869 238 353 PC (38:4) 2535 517 328 504 3407 2699 1478 3332 2012 786 4513 814 5006 1142 417 5101 1711 3096 62239 2462 300 549 704 277 385 672 1424 1012 240 632 PC (38:5) A 131 83 63 30 207 291 65 223 105 34 252 118 140 72 25 353 98 74 14287 245 26 25 21 69 32 78 57 45 53 103 PC (38:5) B 183 37 76 111 284 196 67 103 542 84 245 60 218 151 57 391 61 370 11996 209 87 58 97 68 77 197 203 67 42 131 PC (38:6) 316 112 71 161 806 1329 270 381 469 200 943 200 1625 299 103 803 258 981 30744 464 36 160 216 81 92 125 239 171 121 100 PC (40:6) A 508 762 96 548 473 1337 208 264 1294 332 403 1053 530 508 79 268 647 762 12606 132 300 1229 1103 631 606 733 547 1172 532 755 PC (40:6) B 748 1046 56 843 215 1474 360 53 2072 791 586 102 68 1013 61 114 1126 1031 17214 203 724 1653 1497 983 62 1131 817 1705 860 1350 PC (p-36:3) or PC (o-36:4) 823 88 91 76 568 240 285 424 418 149 790 235 897 278 101 675 329 622 14243 542 68 167 154 126 132 137 195 181 51 117 PC (p-36:4) or PC (o-36:5) 630 260 201 345 1440 1381 577 678 574 544 1056 815 142 224 271 981 549 887 11518 766 213 607 261 563 98 337 338 701 192 570 PC (p-38:4) or PC (o-38:5) 480 70 79 78 636 327 191 90 57 100 702 155 496 125 75 475 205 351 12260 282 55 125 105 56 40 103 59 110 35 73 PC (p-42:5) or PC (o-42:6) 114 952 67 54 1767 2161 797 579 87 1271 155 2132 89 1696 33 69 1807 88 815 46 1261 3064 3033 1172 1119 43 735 2756 39 1944 PE (32:1) 20 19 18 23 29 38 32 86 76 26 35 23 10 31 29 14 13 24 31898 25 19 49 34 32 48 37 11 34 36 47 PE (34:1) 2962 1608 1571 2149 10274 18020 3015 2521 6960 2419 4092 3364 1167 4108 696 2150 2267 2468 30911 690 1334 3815 3013 2795 1426 3462 2029 3570 1647 3107 PE (34:2) 1732 650 995 1632 5840 10215 1831 2277 4061 1398 3737 1658 895 2336 636 2031 1450 1429 39381 799 608 1854 1283 1145 780 1900 1007 1969 979 1657 PE (36:2) 2864 1083 1206 2444 9506 13598 2709 2709 6323 2413 5565 2650 1309 3407 876 1953 2130 2228 23852 1265 1136 3202 2534 2028 1281 3713 2082 4261 1404 2722 PE (36:3) 8888 2244 3599 5204 21863 28676 6226 6866 15692 5633 15019 7644 2778 9734 2164 5726 5985 5260 15623 1946 2791 7792 6494 5748 3146 10921 5370 13243 3222 6851 PE (36:4) 1312 490 483 730 4976 6241 1620 1610 2376 1267 2081 1243 663 2135 372 1730 841 1383 48025 562 486 1302 1165 809 461 1263 706 926 600 1194 PE (38:4) 4068 1979 1411 2521 11418 12307 3971 2948 5339 3451 4104 3240 1527 4888 1111 2954 3046 4036 77261 2270 1657 4066 3423 2939 2337 4906 3042 4144 2362 4423 PE (38:6) 348 297 298 370 1382 3742 586 808 610 496 838 462 315 632 134 753 449 508 22857 501 88 404 378 310 250 404 315 299 221 507 PE (38:7) 592 503 580 812 2524 1419 1495 648 896 782 655 717 591 1084 226 407 1289 856 130 287 656 1055 1631 671 540 962 1355 1249 410 1287 PE (40:8) 1360 712 503 823 8658 10858 1389 1299 6715 1985 3795 2601 686 3480 310 978 1812 1302 3501 522 628 2392 1628 1530 726 1209 1622 2534 570 1888 PE (44:3) 2354 1559 1143 2697 11290 8429 1557 606 9256 2497 3183 2570 1324 5172 384 562 2147 3023 262 88 1361 4744 2215 1543 1745 3205 2193 4238 2148 3329 PE (p-34:1) or PE (o-34:2) 2315 1713 1539 2604 10097 12376 2626 1785 8049 2599 5358 5080 1079 3789 660 1842 3042 3229 3619 401 2033 4875 3723 2278 1509 6236 2807 5296 1486 2725 PE (p-34:2) or PE (o-34:3) 890 578 583 1462 4627 6332 866 673 4279 963 2481 1514 619 1500 343 473 1292 1272 5298 122 640 2200 1297 978 598 1924 989 2794 568 896 PE (p-36:1) or PE (o-36:2) 962 718 533 1063 4347 4931 1415 599 3639 805 1959 1716 642 2531 230 418 1233 1546 3129 111 926 2271 1731 551 596 2761 1541 2401 729 856 PE (p-36:2) or PE (o-36:3) 909 647 457 1122 2534 3384 1180 640 3186 776 1926 1030 891 1966 234 444 1172 1214 10924 159 704 2068 1371 586 627 1713 1094 2036 778 831 PE (p-36:4) or PE (o-36:5) 12831 8014 6113 10449 45087 57928 12527 10216 27020 12460 18960 15802 5786 17051 4134 9302 14008 17504 47782 3797 9596 18363 14559 11862 7777 24004 11599 19299 8997 14240 PE (p-38:3) or PE (o-38:4) 509 446 186 237 1660 2596 905 380 1519 395 1269 901 220 1385 230 309 909 485 3950 202 732 1309 590 435 347 1532 1108 1165 834 961 PE (p-38:4) or PE (o-38:5) 7315 5132 3070 6629 19400 21917 8829 4983 12682 5477 9097 7688 5419 14345 180 3964 7523 12197 34512 1548 5914 10779 7502 5132 5686 12007 8169 11021 6347 8262 PE (p-38:5) or PE (o-38:6) 1378 642 447 833 5801 6733 1013 1046 2786 784 2422 1469 874 1584 285 1056 1157 1676 19963 532 627 1501 1247 973 477 2132 1233 2151 456 1115 PE (p-38:6) or PE (o-38:7) 465 311 307 454 2054 3935 666 685 908 680 1007 728 575 735 195 701 484 1171 14868 339 320 715 730 500 285 1193 450 652 326 587 PE (p-40:6) or PE (o-40:7) 281 232 205 235 844 1478 564 287 395 288 519 383 529 563 130 370 301 884 5040 128 36 629 469 365 188 583 352 362 250 363 PE (p-40:7) or PE (o-40:8) 485 249 229 383 1585 1720 792 458 1903 542 929 682 926 1176 173 705 375 1609 5790 297 321 1040 923 323 254 2755 752 1055 243 385 PG (40:8) 1739 25 584 530 2366 2870 1286 1321 2207 1310 1120 1240 44 3412 10 1410 462 418 3443 304 178 30 227 20 32 272 27 306 284 186 PI (34:2) 256 102 105 181 1242 836 394 887 846 249 3210 369 551 294 91 295 202 392 20262 268 107 186 149 112 160 222 197 288 158 207 PI (36:2) 537 183 236 308 1590 1175 643 1290 1311 342 3600 591 1040 490 103 590 422 631 26387 392 108 302 338 166 162 400 299 541 148 308 PI (36:4) 502 42 210 65 2768 1649 481 940 80 285 1616 800 503 477 16 38 348 61 28586 312 215 364 36 207 40 51 168 449 20 348 PI (38:4) 4805 1426 1031 1469 15454 9371 4206 4636 8306 2189 8225 5564 3667 3608 460 4210 1926 3530 99225 1654 757 1568 2358 1186 1073 3085 1577 3122 879 2011 SM (d32:1) 1072 538 452 552 5250 6732 1282 1819 2194 1042 6128 938 1238 1053 306 1598 567 1345 29762 1006 284 881 872 689 371 1077 505 581 412 828 SM (d33:1) 895 337 303 456 4598 6577 1012 1205 1537 817 3819 849 823 998 249 1192 434 835 9775 641 146 514 526 456 265 536 308 434 228 571 SM (d34:0) 545 157 252 282 1358 3352 385 421 804 335 1255 580 362 425 128 377 399 394 4124 233 193 243 254 231 127 292 268 372 146 285 SM (d34:1) 16581 6032 5414 9165 45944 70550 18708 22357 31222 10722 46967 13591 10303 17873 3772 18195 10375 16265 146740 8077 3774 9448 9625 7394 4052 12647 6506 11797 4446 10977 SM (d34:2) 2014 499 434 604 4242 6920 2253 3574 2082 672 8683 1419 1591 1401 442 2128 943 1263 59706 1615 178 524 522 329 271 506 442 531 285 572 SM (d36:1) 630 260 201 345 1440 1381 577 678 574 544 1056 815 142 224 271 981 549 887 11518 766 213 607 261 563 98 337 338 701 192 570 SM (d36:2) 832 474 460 733 3840 1036 922 458 1494 911 1127 769 1251 652 332 1199 911 1412 9264 1006 386 579 1025 388 210 225 300 525 283 513 SM (d38:0) 431 296 234 224 2481 2381 450 259 1226 580 962 580 125 644 333 498 360 208 3067 243 386 596 637 412 298 767 481 685 328 795 SM (d38:1) 2306 1221 884 1723 12895 15001 2031 2317 6204 3221 4792 3964 1770 2729 553 2328 1677 2598 16543 1096 1660 2467 2632 1982 1109 3621 2373 3658 1321 3813 SM (d38:2) 465 187 129 255 1934 2210 362 38 737 367 973 566 389 602 104 475 327 439 3971 377 148 300 295 178 152 82 293 358 161 370 SM (d39:1) 492 290 204 295 3731 2953 377 429 1351 735 980 645 452 645 101 430 304 564 4431 213 313 511 552 391 252 747 391 603 287 751 SM (d40:1) 5298 2848 1685 3494 21942 26729 4752 4542 13887 5801 8622 7113 3084 6297 1111 3163 4057 5240 34371 1236 3927 6221 5780 4918 2599 10291 4355 8358 2875 7554 SM (d40:2) A 597 271 328 165 2234 1936 662 782 787 654 1345 463 446 516 294 665 296 606 6435 260 108 286 322 240 172 275 165 488 265 401 SM (d40:2) B 942 287 318 525 3676 4053 856 1246 1980 599 2272 1098 1069 934 289 928 467 898 12454 647 251 593 595 380 273 675 532 751 203 665 SM (d41:1) 1867 1213 608 1178 9344 9744 1381 1334 5411 1996 2649 2437 1070 2200 367 901 1584 1944 16380 413 1282 3054 2209 1752 1125 4093 1530 2811 1148 2740 SM (d42:0) 706 339 244 387 2769 3939 515 741 1736 722 1111 822 336 893 167 354 504 646 5007 160 451 647 705 448 301 1258 524 935 336 888 SM (d42:1) 5058 2198 1557 3190 19523 28605 4145 4444 12220 4496 8068 6240 2345 5939 1043 2783 3680 4612 34583 1076 2984 5680 4802 3992 1802 9704 3427 6709 2209 5904 SM (d42:2) A 362 92 266 136 1465 1576 556 754 551 169 495 429 195 434 180 242 146 440 8901 179 80 162 238 275 121 293 204 219 90 178 SM (d42:2) B 3868 1359 1477 2304 14809 17635 3426 4765 10263 2589 8931 4630 1825 4255 1121 3696 2244 3389 64854 1236 1016 2394 2738 2156 925 4620 1970 3926 1080 2695 SM (d42:2) C 878 332 238 464 3866 5187 746 1305 1772 758 2047 1435 394 1037 289 690 489 769 14130 446 231 552 414 465 196 725 615 446 269 694 SM (d42:3) 5078 1253 1197 1952 9088 7447 3587 7342 7290 1913 12698 2776 8016 3423 1571 5300 2610 5397 78162 4475 626 1895 1884 1005 896 1868 2792 2844 758 1510 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Identifier m/z RT Formula InChi key Adducts Comments Ceramide (d33:1) 5.32_558.47 _5.48_568.5 558.4655 _582.5109 5.343 C33H65NO3 QBFXCLDNTKBAPQ-STSAHMJASA-N [M+Cl]- _[M+HCOO]- 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 6.005 C34H69NO3 GCGTXOVNNFGTPQ-JHOUSYSJSA-N [M+Cl]- _[M+HCOO]- Ceramide (d34:1) 5.66_572.48 _5.79_582.51 572.4805 _596.5254 5.672 C34H67NO3 YDNKGFDKKRUKPY-TURZORIXSA-N [M+Cl]- _[M+HCOO]- no MSMS Ceramide (d34:2) 5.09_570.47 _5.23_580.49 570.4658 _594.5098 5.094 C34H65NO3 XXWRZIYYFPIQHE-XPAOSYCESA-N [M+Cl]- _[M+HCOO]- Ceramide (d36:1) 6.36_600.51 _6.55_610.54 600.5129 _624.5567 6.407 C36H71NO3 MJQIARGPQMNBGT-WWUCIAQXSA-N [M+Cl]- _[M+HCOO]- Ceramide (d38:1) 7.06_628.54 _7.27_638.57 628.5441 _652.588 7.124 C38H75NO3 XWBWIAOWSABHFI-NUKVNZTCSA-N [M+Cl]- _[M+HCOO]- Ceramide (d40:1) 7.74_656.58 _7.91_666.6 656.5756 _680.6193 7.822 C40H79NO3 KEPQASGDXIEOIL-GLQCRSEXSA-N [M+Cl]- _[M+HCOO]- no MSMS Ceramide (d40:2) 7.08_654.56 _7.36_664.59 654.5597 _678.6037 7.214 C40H77NO3 HILTUFAERVOALR-MQXYEJFFSA-N [M+Cl]- _[M+HCOO]- Ceramide (d41:1) 8.06_670.59 _8.29_680.62 670.5907 _694.635 8.146 C41H81NO3 NAJHAHQNQCNWOP-PUYNVXOJSA-N [M+Cl]- _[M+HCOO]- Ceramide (d42:0) 8.59_686.62 _8.59_696.65 686.6212 _710.6667 8.679 C42H85NO3 BPLYVSYSBPLDOA-WVILEFPPSA-N [M+Cl]- _[M+HCOO]- no MSMS Ceramide (d42:1) 8.37_684.61 _8.52_694.64 684.61 _708.6507 8.462 C42H83NO3 ZJVVOYPTFQEGPH-AUTSUKAISA-N [M+Cl]- _[M+HCOO]- no MSMS Ceramide (d42:2) A 7.70_682.59 _7.75_692.62 682.591 _706.6355 7.78 C42H81NO3 VJSBNBBOSZJDKB-KPEYJIHVSA-N [M+Cl]- _[M+HCOO]- A Ceramide (d42:2) B 7.82_682.59 _7.89_692.62 682.591 _706.6355 7.988 C42H81NO3 VJSBNBBOSZJDKB-KPEYJIHVSA-N [M+Cl]- _[M+HCOO]- B no MSMS Ceramide (d44:1) 8.97_712.64 _9.2_722.67 712.6369 _736.6822 9.045 C44H87NO3 CJROVRTUSFQVMR-GVOPMEMSSA-N [M+Cl]- _[M+HCOO]- FA (16:0) 3.25_255.23 255.233 2.447 C16H32O2 IPCSVZSSVZVIGE-UHFFFAOYSA-N [M-H]- FA (16:1) 2.71_253.22 253.2173 1.801 C16H30O2 SECPZKHBENQXJG-FPLPWBNLSA-N [M-H]- FA (18:0) 3.82_283.26 283.2643 3.215 C18H36O2 QIQXTHQIDYTFRH-UHFFFAOYSA-N [M-H]- FA (18:1) 3.34_281.25 281.2486 2.663 C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N [M-H]- FA (18:2) 2.94_279.23 279.2331 2.033 C18H32O2 JBYXPOFIGCOSSB-XBLVEGMJSA-N [M-H]- no MSMS FA (20:4) 2.85_303.23 303.233 1.917 C20H32O2 YZXBAPSDXZZRGB-DOFZRALJSA-N [M-H]- FA (20:5) 2.27_301.22 301.2175 2.267 JAZBEHYOTPTENJ-JLNKQSITSA-N M-H]- FA (22:4) 3.27_331.26 331.2643 2.64 C22H36O2 TWSWSIQAPQLDBP-DOFZRALJSA-N [M-H]- FA (22:6) 2.66_327.23 327.2333 2.658 MBMBGCFOFBJSGT-KUBAVDMBSA-N M-H]- GlcCer (d38:1) 6.39_790.60 _6.59_800.63 790.5969 _814.6409 6.457 C44H85NO8 DFELABABMXOKTD-IYFIADHGSA-N [M+Cl]- _[M+HCOO]- GlcCer (d40:1) 7.28_818.63 _7.28_828.66 818.628 _842.6727 7.156 C46H89NO8 YIGARKIIFOHVPF-YAEABVQUSA-N [M+Cl]- _[M+HCOO]- no MSMS GlcCer (d41:1) 7.40_832.64 _7.63_842.67 832.6413 _856.688 7.497 C47H91NO8 SJGWLQDELUWRDA-MUYAOIFFSA-N [M+Cl]- _[M+HCOO]- GlcCer (d42:1) 7.95_846.66 _7.91_856.69 846.66 _870.704 7.822 C48H93NO8 POQRWMRXUOPCLD-AAAFHMTMSA-N [M+Cl]- _[M+HCOO]- no MSMS GlcCer (d42:2) 7.04_844.65 _7.27_854.67 844.6453 _868.6883 7.138 C48H91NO8 WBOZIXHPUPAOIA-RBELZSLISA-N [M+Cl]- _[M+HCOO]- GlcCer(d14:1(4E)/20:0(2OH)) 4.97_750.53 750.5285 5.05 C40H77NO9 YYILQTLJZBSOCA-IMJQGFQJSA-N [M+Cl]- Accurate Mass Match/noMSMS Isotope pattern matches [M+Cl]- LPC (16:0) 1.55_540.33 554.3464 1.536 C24H50NO7P ASWBNKHCZGQVJV-HSZRJFAPSA-N [M+HCOO]- LPC (18:0) A 2.17_568.36 582.3778 2.342 C26H54NO7P IHNKQIMGVNPMTC-RUZDIDTESA-N [M+HCOO]- A LPC (18:0) B 2.36_568.36 582.3777 2.349 C26H54NO7P IHNKQIMGVNPMTC-RUZDIDTESA-N [M+HCOO]- B LPC (18:1) 1.71_566.35 580.362 1.675 C26H52NO7P YAMUFBLWGFFICM-PTGWMXDISA-N [M+HCOO]- no MSMS LPC (18:2) 1.25_564.33 578.3469 1.261 C26H50NO7P SPJFYYJXNPEZDW-FTJOPAKQSA-N [M+HCOO]- LPE (16:0) 1.6_452.28 452.2782 1.602 C21H44NO7P CKPBBEOJHAPPBT-HXUWFJFHSA-N [M-H]- LPE (20:4) 1.28_500.28 500.2784 1.269 C25H44NO7P JPNPIRVRGLGTRE-YSKCIPFOSA-N [M-H]- PC (32:0) 5.65_778.56 792.5761 5.481 C40H80NO8P KILNVBDSWZSGLL-KXQOOQHDSA-N [M+HCOO]- GPCho(16:0/16:0) PC (32:2) 4.56_774.53 788.5442 4.55 C40H76NO8P GPWHCUUIQMGELX-VHQDNGOZSA-N [M+HCOO]- GPCho(14:0/18:2(2E,4E)) PC (34:1) 5.54_794.55 _5.73_804.58 794.547 _818.5917 5.556 C42H82NO8P WTJKGGKOPKCXLL-VYOBOKEXSA-N [M+Cl]- _[M+HCOO]- PC (34:2) 5.22_792.54 _5.22_802.56 _5.22_742.54 792.5396 _816.5761 _742.5392 5.15 C41H78NO8P JLPULHDHAOZNQI-ZTIMHPMXSA-N [M+Cl]- _[M+HCOO]- _[M-CH3]- PC (34:3) 4.65_800.54 814.5601 4.65 C40H80NO8P CNNSEHUKQJCGTE-UPPWDXJYSA-N [M+HCOO]- matched from Neg mode PC (34:4) 4.51_798.53 812.5448 4.5 C42H76NO8P YWDDIWXKFJEMKF-JTZVLWBESA-N [M+HCOO]- PC (36:1) 6.41_832.61 846.623 6.258 C44H86NO8P ATHVAWFAEPLPPQ-VRDBWYNSSA-N [M+HCOO]- GPCho(18:0/18:1(11E)) PC (36:2) 5.72_820.56 _5.89_830.59 820.5603 _844.6074 5.731 C44H84NO8P SNKAWJBJQDLSFF-NVKMUCNASA-N [M+Cl]- _[M+HCOO]- PC (36:3) A 5.13_828.58 842.5917 5.098 C44H82NO8P YPAZQMWFRMHBBM-CLKMJQEKSA-N [M+HCOO]- A PC (36:3) B 5.38_828.58 842.5917 5.5 C44H82NO8P YPAZQMWFRMHBBM-CLKMJQEKSA-N [M+HCOO]- B GPCho(18:1(11E)/18:2(2E,4E)) PC (36:4) A 4.81_826.56 840.5761 4.794 C44H80NO8P IIZPXYDJLKNOIY-JXPKJXOSSA-N [M+HCOO]- A GPCho(16:0/20:4(5E,8E,11E,14E)) PC (36:4) B 5.12_826.56 840.5761 4.978 C44H80NO8P IIZPXYDJLKNOIY-JXPKJXOSSA-N [M+HCOO]- B GPCho(16:0/20:4(5E,8E,11E,14E)) PC (36:5) 4.67_824.54 838.5599 4.7 C44H78NO8P DYDDZDMJSQYFGN-OIVUZXIWSA-N [M+HCOO]- B no MSMS PC (38:3) 5.87_846.58 _5.99_856.61 846.5786 _870.623 5.98 C46H86NO8P OJHJKEBRZSDTTL-VHWCKNCUSA-N [M+Cl]- _[M+HCOO]- PC (38:4) 5.79_854.59 868.6074 5.675 C46H84NO8P PSVRFUPOQYJOOZ-QNPWAGBNSA-N [M+HCOO]- A GPCho(16:0/22:4(7Z,10Z,13Z,16Z)) PC (38:5) A 5.16_852.58 866.5922 5.1 C46H82NO8P YLWBKBDNHWQEFU-YJXJLLHLSA-N [M+HCOO]- A GPCho(18:1(11E)/20:4(5E,8E,11E,14E)) PC (38:5) B 5.18_852.58 866.5916 5.178 C46H82NO8P YLWBKBDNHWQEFU-YJXJLLHLSA-N [M+HCOO]- B PC (38:6) 4.95_850.56 864.5761 4.9 C46H80NO8P PLZBTDKJYHXIEW-DZUXOTHRSA-N [M+HCOO]- GPCho(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) PC (40:6) A 5.12_878.59 892.6076 5.55 C48H84NO8P FYVNIFOYDIIODX-KNKJIUSSSA-N [M+HCOO]- A PC (40:6) B 5.55_878.59 892.6076 5.431 C48H84NO8P FYVNIFOYDIIODX-KNKJIUSSSA-N [M+HCOO]- B GPCho(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) PC (p-36:3) or PC (o-36:4) 5.51_812.58 826.5968 5.45 C44H82NO7P SOUZQPFUXRVDGK-KCTKZSJBSA-N [M+HCOO]- no MSMS PC (p-36:4) or PC (o-36:5) 5.23_800.84 _5.4_810.57 814.554 _824.5811 5.252 C44H80NO7P IOYKZPNDXIIXLN-LOQSCQKMSA-N [M+Cl]- _[M+HCOO]- PC (p-38:4) or PC (o-38:5) 5.55_838.6 852.6124 5.371 C46H84NO7P DBQMOXDLWKVKKG-REWQMPQJSA-N [M+HCOO]- A no MSMS PC (p-42:5) or PC (o-42:6) 6.09_892.64 906.6569 6.121 C49H86NO8P [M+HCOO]- PE (32:1) 5.27_688.49 688.4916 5.272 CZOSTDZGCCEZTJ-WMHOIYFHSA-N M-H]- PE (34:1) 5.93_716.52 716.5236 5.772 C39H76NO8P FHQVHHIBKUMWTI-OTMQOFQLSA-N [M-H]- PE (34:2) 5.4_714.51 714.5079 5.268 C39H74NO8P HBZNVZIRJWODIB-NHCUFCNUSA-N [M-H]- GPEtn(16:0/18:2(2E,4E)) PE (36:2) 6.03_742.54 742.5392 6.005 C41H78NO8P MWRBNPKJOOWZPW-CLFAGFIQSA-N [M-H]- GPEtn(18:0/18:2(2E,4E)) PE (36:3) 5.43_740.52 740.523 5.343 C41H76NO8P DOILLFCKSSPXMF-ZKZIFNJMSA-N [M-H]- GPEtn(18:1(11E)/18:2(2E,4E)) PE (36:4) 5.3_738.51 738.5079 5.158 C41H74NO8P DUQDVNACTOXOJA-KTKXOIIHSA-N [M-H]- GPEtn(16:0/20:4(5E,8E,11E,14E)) PE (38:4) 5.93_766.54 766.5392 5.814 C43H78NO8P ANRKEHNWXKCXDB-BHFWLYLHSA-N [M-H]- B no MSMS PE (38:6) 5.11_762.51 762.5079 4.977 C43H74NO8P VRBJSZDBPQLNEM-PFTGJCAASA-N [M-H]- GPEtn(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) PE (38:7) 4.60_760.49 760.4918 4.602 BRJYLBKRWAAAEC-BHJRESQJSA-N M-H]- PE (40:8) 4.73_786.51 786.5076 4.731 HIZMZVSEIXACMP-JDWCRHTJSA-N M-H]- PE (44:3) 6.68_852.66 852.6482 6.541 C49H92NO8P QRACKNYWIFHQSS-VJQAOJEZSA-N [M-H]- PE (p-34:1) or PE (o-34:2) 6.26_700.53 700.5277 6.188 C39H76NO7P [M-H]- PE(P-16:0/18:1(11E)) PE (p-34:2) or PE (o-34:3) 5.72_698.51 698.5127 5.564 C39H74NO7P [M-H]- PE(P-16:0/18:2(2E,4E)) PE (p-36:1) or PE (o-36:2) 6.96_728.56 728.5594 6.832 C41H80NO7P [M-H]- PE(P-18:0/18:1(11E)) PE (p-36:2) or PE (o-36:3) 6.43_726.54 726.5443 6.274 C41H78NO7P XVXISDREVDGQPX-PISDLAQISA-N [M-H]- PE(P-18:0/18:2(2E,4E)) PE (p-36:4) or PE (o-36:5) 5.55_722.51 722.513 5.439 C41H74NO7P UUYSKERSKRMYME-MAIXUNBTSA-N [M-H]- PE(P-16:0/20:4(5E,8E,11E,14E)) PE (p-38:3) or PE (o-38:4) 6.56_752.56 752.5594 6.238 C43H80NO7P [M-H]- PE (p-38:4) or PE (o-38:5) 6.26_750.54 750.5443 6.213 C43H78NO7P URPXXNCTXCOATD-FXMFQVEGSA-N [M-H]- 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 5.498 C43H76NO7P KCNBSSYOJRUKOM-JALPNNRCSA-N [M-H]- no MSMS PE (p-38:6) or PE (o-38:7) 5.41_746.51 746.513 5.278 C43H74NO7P WVGALBKSWOUIEZ-XNHMFJFDSA-N [M-H]- PE(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) PE (p-40:6) or PE (o-40:7) 6.1_774.54 774.5443 6.014 C45H78NO7P FIJFPUAJUDAZEY-MNDXXDKYSA-N [M-H]- 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 5.343 C45H76NO7P [M-H]- PG (40:8) 3.89_817.50 817.5019 3.887 GMXYXYLCBAOPHA-KNVYJNGISA-N M-H]- PI (34:2) 4.6_833.52 833.5186 4.15 C43H79O13P ZPUUVEHXYAPJAQ-KOHXHNRGSA-N [M-H]- GPIns(16:0/18:2(2E,4E)) PI (36:2) 5.16_861.55 861.5499 4.65 C45H83O13P KZVRAFHIKMDULK-PDPKURFXSA-N [M-H]- GPIns(18:0/18:2(2E,4E)) PI (36:4) 4.48_857.52 857.5186 4.378 C45H79O13P WPXXYOUAQYYXER-BFRKKRKTSA-N [M-H]- GPIns(16:0/20:4(5E,8E,11E,14E)) PI (38:4) 5.07_885.55 885.5499 4.55 C47H83O13P KRTOMQDUKGRFDJ-MWZLTEOLSA-N [M-H]- GPIns(18:0/20:4(5E,8E,11E,14E)) SM (d32:1) 4.26_719.53 733.5496 4.291 C37H75N2O6P KYICBZWZQPCUMO-PSALXKTOSA-N [M+HCOO]- no MSMS SM (d33:1) 4.56_733.55 747.5653 4.445 C38H77N2O6P LQINJRUGTUOHGS-YPDYIYJKSA-N [M+HCOO]- no MSMS SM (d34:0) 5.16_749.58 763.5966 5.027 C39H81N2O6P QHZIGNLCLJPLCU-QPPIDDCLSA-N [M+HCOO]- SM (d34:1) 4.8_747.57 761.5809 4.777 C39H79N2O6P RWKUXQNLWDTSLO-GWQJGLRPSA-N [M+HCOO]- SM (d34:2) 4.35_745.55 759.5653 4.39 C39H77N2O6P YLWSJLLZUHSIEA-CKSUKHGVSA-N [M+HCOO]- no MSMS SM (d36:1) 5.42_765.57 _5.56_775.6 5.448 C41H83N2O6P LKQLRGMMMAHREN-YJFXYUILSA-N [M+Cl]- _[M+HCOO]- no MSMS SM (d36:2) 4.87_763.55 _5.01_773.58 763.5534 _787.5971 4.894 C41H81N2O6P NBEADXWAAWCCDG-QDDWGVBQSA-N [M+Cl]- _[M+HCOO]- no MSMS SM (d38:0) 6.36_805.64 819.6563 6.174 C43H89N2O6P UGRZESKDAPEULH-ACEXITHZSA-N [M+HCOO]- SM (d38:1) 6.11_793.60 _6.27_803.63 793.5987 _817.644 6.246 C43H87N2O6P AADLTHQNYQJHQV-SVLGDMRNSA-N [M+Cl]- _[M+HCOO]- no MSMS SM (d38:2) 5.71_801.61 815.6284 5.547 C43H85N2O6P MDRFMTLYKHBJTF-NQYLGBTJSA-N [M+HCOO]- no MSMS SM (d39:1) 6.63_817.64 831.6571 6.541 C44H89N2O6P YXSZOBWVQJIWNE-LUJNSPTCSA-N [M+HCOO]- SM (d40:1) 6.80_821.63 _6.97_831.66 821.6302 _845.6748 6.89 C45H91N2O6P FJJANLYCZUNFSE-QVMKKYBKSA-N [M+Cl]- _[M+HCOO]- SM (d40:2) A 6.11_829.64 843.658 6.188 C45H89N2O6P FOULCGVQZYQEQM-DNXGLLHMSA-N [M+HCOO]- A SM (d40:2) B 6.35_829.64 843.658 6.294 C45H89N2O6P VBFKEZGCUWHGSK-ADSSWVSQSA-N [M+HCOO]- B SM (d41:1) 7.13_835.64 _7.22_845.67 835.6439 _859.6893 7.224 C46H93N2O6P SXZWBNWTCVLZJN-NMIJJABPSA-N [M+Cl]- _[M+HCOO]- SM (d42:0) 7.69_861.71 875.7218 7.574 C47H97N2O6P SMJLGESYPKPRNU-CRCOQUFZSA-N [M+HCOO]- SM (d42:1) 7.45_849.66 _7.62_859.69 849.6615 _873.7061 7.572 C47H95N2O6P QEDPUVGSSDPBMD-XTAIVQBESA-N [M+Cl]- _[M+HCOO]- SM (d42:2) A 6.76_847.65 847.6463 6.824 C47H93N2O6P DACOGJMBYLZYDH-GXJPFUDISA-N [M+Cl]- no MSMS, isotope pattern matches [M+Cl]-, RT matches [M+HCOO]- SM (d42:2) B 6.93_857.67 871.69 6.824 C47H93N2O6P DACOGJMBYLZYDH-GXJPFUDISA-N [M+HCOO]- A no MSMS SM (d42:2) C 6.90_857.67 871.69 6.984 C47H93N2O6P DACOGJMBYLZYDH-GXJPFUDISA-N [M+HCOO]- B SM (d42:3) 6.19_845.63 _6.35_855.66 845.6299 _869.6754 6.258 C47H91N2O6P TXFLWJQVQCDUDZ-BRUGZULGSA-N [M+Cl]- _[M+HCOO]- METABOLITES_END #END