#METABOLOMICS WORKBENCH benbessieres_20210326_201352_mwtab.txt DATATRACK_ID:2544 STUDY_ID:ST001745 ANALYSIS_ID:AN002839 PROJECT_ID:PR001118 VERSION 1 CREATED_ON April 19, 2021, 4:18 pm #PROJECT PR:PROJECT_TITLE Metabolomic profiling of the rat hippocampus across developmental ages and after PR:PROJECT_TITLE learning. PR:PROJECT_TYPE Neuroscience PR:PROJECT_SUMMARY The metabolic mechanisms underlying the formation of early-life episodic PR:PROJECT_SUMMARY memories remain poorly characterized. To fill this knowledge gap, we employed an PR:PROJECT_SUMMARY untargeted metabolomic analysis in rats to determine how the hippocampal PR:PROJECT_SUMMARY metabolome changes over the course of post-natal development under basal PR:PROJECT_SUMMARY conditions and following inhibitory avoidance (IA) training, an aversive PR:PROJECT_SUMMARY episodic event. We found that unique metabolomic profiles accompany learning at PR:PROJECT_SUMMARY different ages. Subsequent biochemical and behavioral studies based on unique PR:PROJECT_SUMMARY metabolomic regulations in the infant hippocampus established that infantile PR:PROJECT_SUMMARY learning selectively recruits the glutathione-mediated antioxidant defenses for PR:PROJECT_SUMMARY the formation of infantile memory. PR:INSTITUTE New York University PR:DEPARTMENT Center for Neural Science (NYU) PR:LABORATORY Cristina Alberini PR:LAST_NAME Bessieres PR:FIRST_NAME Benjamin PR:ADDRESS 4 Washington Place, Room 623 PR:EMAIL bjb11@nyu.edu PR:PHONE 6315684274 PR:FUNDING_SOURCE NIH #STUDY ST:STUDY_TITLE Metabolomic profiling of the rat hippocampus across developmental ages and after ST:STUDY_TITLE learning ST:STUDY_TYPE Developmental study ST:STUDY_SUMMARY Little is known about how the hippocampal metabolomic profile changes across ST:STUDY_SUMMARY development and in response to learning at different ages. To fill this ST:STUDY_SUMMARY knowledge gap, we employed an untargeted metabolomic analyses in rats to ST:STUDY_SUMMARY determine how the hippocampal metabolome changes over the course of post-natal ST:STUDY_SUMMARY development under basal conditions and following inhibitory avoidance (IA) ST:STUDY_SUMMARY training, an aversive episodic event. We found that unique metabolomic profiles ST:STUDY_SUMMARY accompany learning at different ages. Subsequent biochemical and behavioral ST:STUDY_SUMMARY studies based on unique metabolomic regulations in the infant hippocampus ST:STUDY_SUMMARY established that infantile learning selectively recruits the ST:STUDY_SUMMARY glutathione-mediated antioxidant defenses for the formation of infantile memory. ST:INSTITUTE New York University ST:DEPARTMENT Center for Neural Science (NYU) ST:LABORATORY Cristina Alberini ST:LAST_NAME Bessieres ST:FIRST_NAME Benjamin ST:ADDRESS 4 Washington Place, Room 623 ST:EMAIL bjb11@nyu.edu ST:PHONE 6315684274 ST:NUM_GROUPS 8 ST:TOTAL_SUBJECTS 52 ST:NUM_MALES 35 ST:NUM_FEMALES 17 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Rattus norvegicus SU:TAXONOMY_ID 10116 SU:GENOTYPE_STRAIN Long Evans SU:AGE_OR_AGE_RANGE From post-natal day 1 (PN1) to PN80 SU:WEIGHT_OR_WEIGHT_RANGE 5g-250g SU:GENDER Male and female SU:ANIMAL_ANIMAL_SUPPLIER Envigo SU:ANIMAL_HOUSING Animal facility at NYU SU:ANIMAL_LIGHT_CYCLE 7am-7pm #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS HD4_PN1_1 NYSM-00454 Treatment:naive Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN1_2 NYSM-00455 Treatment:naive Sex=F; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN1_3 NYSM-00456 Treatment:naive Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN1_4 NYSM-00457 Treatment:naive Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN1_5 NYSM-00458 Treatment:naive Sex=F; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN7_1 NYSM-00459 Treatment:naive Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN7_2 NYSM-00460 Treatment:naive Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN7_3 NYSM-00461 Treatment:naive Sex=F; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN7_4 NYSM-00462 Treatment:naive Sex=F; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN7_5 NYSM-00463 Treatment:naive Sex=F; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN17_1 NYSM-00464 Treatment:trained Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN17_2 NYSM-00465 Treatment:trained Sex=F; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN17_3 NYSM-00466 Treatment:trained Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN17_4 NYSM-00467 Treatment:trained Sex=F; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN17_5 NYSM-00468 Treatment:trained Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN17_6 NYSM-00469 Treatment:naive Sex=F; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN17_7 NYSM-00470 Treatment:naive Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN17_8 NYSM-00471 Treatment:naive Sex=F; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN17_9 NYSM-00472 Treatment:naive Sex=F; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN17_10 NYSM-00473 Treatment:trained Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN17_11 NYSM-00474 Treatment:trained Sex=F; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN17_12 NYSM-00475 Treatment:naive Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN17_13 NYSM-00476 Treatment:naive Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN17_14 NYSM-00477 Treatment:naive Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN24_1 NYSM-00478 Treatment:naive Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN24_2 NYSM-00479 Treatment:naive Sex=F; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN24_3 NYSM-00480 Treatment:naive Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN24_4 NYSM-00481 Treatment:naive Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN24_5 NYSM-00482 Treatment:naive Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN24_6 NYSM-00483 Treatment:naive Sex=F; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN24_7 NYSM-00484 Treatment:naive Sex=F; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN24_8 NYSM-00485 Treatment:trained Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN24_9 NYSM-00486 Treatment:trained Sex=F; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN24_10 NYSM-00487 Treatment:trained Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN24_11 NYSM-00488 Treatment:trained Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN24_12 NYSM-00489 Treatment:trained Sex=F; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN24_13 NYSM-00490 Treatment:trained Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN24_14 NYSM-00491 Treatment:trained Sex=F; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN80_1 NYSM-00492 Treatment:naive Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN80_2 NYSM-00493 Treatment:naive Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN80_3 NYSM-00494 Treatment:naive Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN80_4 NYSM-00495 Treatment:naive Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN80_5 NYSM-00496 Treatment:naive Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN80_6 NYSM-00497 Treatment:naive Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN80_7 NYSM-00498 Treatment:naive Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN80_8 NYSM-00499 Treatment:trained Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN80_9 NYSM-00500 Treatment:trained Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN80_10 NYSM-00501 Treatment:trained Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN80_11 NYSM-00502 Treatment:trained Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN80_12 NYSM-00503 Treatment:trained Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN80_13 NYSM-00504 Treatment:trained Sex=M; RAW_FILE_NAME=MyData SUBJECT_SAMPLE_FACTORS HD4_PN80_14 NYSM-00505 Treatment:trained Sex=M; RAW_FILE_NAME=MyData #COLLECTION CO:COLLECTION_SUMMARY Rats trained in inhibitory avoidance at PN17, PN24, and PN80, and the untrained CO:COLLECTION_SUMMARY (naive) control rats were euthanized by decapitation (1 hour after IA training). CO:COLLECTION_SUMMARY Their brains were quickly removed and placed in ice-cold phosphate-buffered CO:COLLECTION_SUMMARY saline (1X). Whole hippocampal samples were dissected and immediately CO:COLLECTION_SUMMARY snap-frozen in isopentane on dry ice. All samples were stored at -80°C until CO:COLLECTION_SUMMARY processing. Frozen samples were shipped in dry ice to Metabolon Inc. CO:COLLECTION_SUMMARY (Morrisville, NC, USA) for metabolomic analysis using a proprietary methodology. CO:COLLECTION_SUMMARY Extraction of samples was performed using a MicroLab STAR automated liquid CO:COLLECTION_SUMMARY handling robot (Hamilton Robotics, Inc., Reno, NV, USA); 450 μL of methanol was CO:COLLECTION_SUMMARY added to 100 μo of sample to precipitate proteins. Four recovery standards CO:COLLECTION_SUMMARY (DL-2-fluorophenylglycine, tridecanoic acid, cholesterol-d6 and CO:COLLECTION_SUMMARY 4-chlorophenylalanine) were added to each sample to determine extraction CO:COLLECTION_SUMMARY efficiency. To remove proteins, dissociate small molecules bound to protein, and CO:COLLECTION_SUMMARY recover metabolites, proteins were precipitated with methanol under vigorous CO:COLLECTION_SUMMARY shaking for 2 min (Glen Mills GenoGrinder 2000) followed by centrifugation (1300 CO:COLLECTION_SUMMARY g for 10 min at room temperature). The resultant supernatants were placed in a CO:COLLECTION_SUMMARY TurboVap (Zymark) to remove the organic solvent. Each sample extract was then CO:COLLECTION_SUMMARY divided into five equal aliquots, dried under nitrogen, and stored in vacuo CO:COLLECTION_SUMMARY prior to metabolomic profiling. CO:SAMPLE_TYPE Brain CO:COLLECTION_METHOD Brain dissection CO:COLLECTION_LOCATION New York University CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY Metabolomic profiling was carried out on hippocampal extracts (five to seven TR:TREATMENT_SUMMARY individual replicates) obtained from untrained rats at four early, prepuberal TR:TREATMENT_SUMMARY developmental ages [postnatal day 1 (PN1), PN7, PN17 and PN24] and compared to TR:TREATMENT_SUMMARY the profile obtained from young adults (PN80). Additionally, the metabolomic TR:TREATMENT_SUMMARY profiles of the hippocampus 1 hour after IA training at PN17, PN24, and PN80 TR:TREATMENT_SUMMARY were compared with those of age-matched untrained (naive) control rats. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Extraction of samples was performed using a MicroLab STAR automated liquid SP:SAMPLEPREP_SUMMARY handling robot (Hamilton Robotics, Inc., Reno, NV, USA); 450 μL of methanol was SP:SAMPLEPREP_SUMMARY added to 100 μL of sample to precipitate proteins. Four recovery standards SP:SAMPLEPREP_SUMMARY (DL-2-fluorophenylglycine, tridecanoic acid, cholesterol-d6 and SP:SAMPLEPREP_SUMMARY 4-chlorophenylalanine) were added to each sample to determine extraction SP:SAMPLEPREP_SUMMARY efficiency. To remove proteins, dissociate small molecules bound to protein, and SP:SAMPLEPREP_SUMMARY recover metabolites, proteins were precipitated with methanol under vigorous SP:SAMPLEPREP_SUMMARY shaking for 2 min (Glen Mills GenoGrinder 2000) followed by centrifugation (1300 SP:SAMPLEPREP_SUMMARY g for 10 min at room temperature). The resultant supernatants were placed in a SP:SAMPLEPREP_SUMMARY TurboVap (Zymark) to remove the organic solvent. Each sample extract was then SP:SAMPLEPREP_SUMMARY divided into five equal aliquots, dried under nitrogen, and stored in vacuo SP:SAMPLEPREP_SUMMARY prior to metabolomic profiling. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY The first two aliquots were analyzed by two separate reverse-phase CH:CHROMATOGRAPHY_SUMMARY (RP)/UPLC-MS/MS methods with positive ion mode electrospray ionization (ESI): CH:CHROMATOGRAPHY_SUMMARY one aliquot was analyzed using acidic positive-ion conditions, CH:CHROMATOGRAPHY_SUMMARY chromatographically optimized for more hydrophilic compounds. In this method, CH:CHROMATOGRAPHY_SUMMARY the extract was gradient-eluted from a C18 column (2 mm × 100 mm Waters UPLC CH:CHROMATOGRAPHY_SUMMARY BEH C18 1.7 µm column held at 40°C) using 5% water and 95% methanol and CH:CHROMATOGRAPHY_SUMMARY containing 0.05% perfluoropentanoic acid (PFPA) and 0.1% formic acid (FA) at pH CH:CHROMATOGRAPHY_SUMMARY 3.5. The second aliquot was also analyzed using acidic positive-ion conditions; CH:CHROMATOGRAPHY_SUMMARY however, it was chromatographically optimized for more hydrophobic compounds. In CH:CHROMATOGRAPHY_SUMMARY this method, the extract was gradient-eluted from the aforementioned C18 column CH:CHROMATOGRAPHY_SUMMARY using methanol, acetonitrile, water, 0.05% PFPA, and 0.01% FA at pH 3.5. A third CH:CHROMATOGRAPHY_SUMMARY aliquot was analyzed by RP/UPLC-MS/MS using basic negative-ion mode ESI in a CH:CHROMATOGRAPHY_SUMMARY separate dedicated C18 column. The basic extracts were gradient-eluted from the CH:CHROMATOGRAPHY_SUMMARY column using methanol (95%) and water (5%) with 6.5 mM ammonium bicarbonate at CH:CHROMATOGRAPHY_SUMMARY pH 8. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters Acquity BEH C18 (100 x 2mm, 1.7um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS The second aliquot was also analyzed using acidic positive-ion conditions; MS:MS_COMMENTS however, it was chromatographically optimized for more hydrophobic compounds. In MS:MS_COMMENTS this method, the extract was gradient-eluted from the aforementioned C18 column MS:MS_COMMENTS using methanol, acetonitrile, water, 0.05% PFPA, and 0.01% FA at pH 3.5. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS pmoles/l MS_METABOLITE_DATA_START Samples NYSM-00454 NYSM-00455 NYSM-00456 NYSM-00457 NYSM-00458 NYSM-00459 NYSM-00460 NYSM-00461 NYSM-00462 NYSM-00463 NYSM-00464 NYSM-00465 NYSM-00466 NYSM-00467 NYSM-00468 NYSM-00469 NYSM-00470 NYSM-00471 NYSM-00472 NYSM-00473 NYSM-00474 NYSM-00475 NYSM-00476 NYSM-00477 NYSM-00478 NYSM-00479 NYSM-00480 NYSM-00481 NYSM-00482 NYSM-00483 NYSM-00484 NYSM-00485 NYSM-00486 NYSM-00487 NYSM-00488 NYSM-00489 NYSM-00490 NYSM-00491 NYSM-00492 NYSM-00493 NYSM-00494 NYSM-00495 NYSM-00496 NYSM-00497 NYSM-00498 NYSM-00499 NYSM-00500 NYSM-00501 NYSM-00502 NYSM-00503 NYSM-00504 NYSM-00505 Factors Treatment:naive Treatment:naive Treatment:naive Treatment:naive Treatment:naive Treatment:naive Treatment:naive Treatment:naive Treatment:naive Treatment:naive Treatment:trained Treatment:trained Treatment:trained Treatment:trained Treatment:trained Treatment:naive Treatment:naive Treatment:naive Treatment:naive Treatment:trained Treatment:trained Treatment:naive Treatment:naive Treatment:naive Treatment:naive Treatment:naive Treatment:naive Treatment:naive Treatment:naive Treatment:naive Treatment:naive Treatment:trained Treatment:trained Treatment:trained Treatment:trained Treatment:trained Treatment:trained Treatment:trained Treatment:naive Treatment:naive Treatment:naive Treatment:naive Treatment:naive Treatment:naive Treatment:naive Treatment:trained Treatment:trained Treatment:trained Treatment:trained Treatment:trained Treatment:trained Treatment:trained 4-cholesten-3-one 3211708 4456898 3269682 4300605 3472629 2849761 3701102 3209076 2897754 3487989 5943314 6490700 5048726 5940596 4818718 2621689 4015664 5969067 4072389 4217837 2778908 4257295 4852517 4604875 5265593 5064049 4380703 3827748 4409735 4272740 3692248 3235085 3794311 4793992 3702733 5450625 5365046 5019428 3446047 2907661 2577000 2489970 2605710 3044434 2653662 2891134 2151612 2975966 2070260 3078841 2767764 2719361 7-hydroxycholesterol (alpha or beta) 4498821 4649351 4500949 4878527 4074568 5070361 5758236 5490840 3886398 5287622 11201901 11276565 9873481 8752412 10488086 1995749 8980217 8769053 9981293 8447888 4729518 7321893 9082896 8765602 5900842 4943578 5201210 6177129 5958550 5403047 4482943 5057583 5442931 5873915 5619437 5141908 5727002 5127440 5091186 3921746 4934017 4751172 4256565 4518300 4566114 4901299 4585085 4531196 4507544 4046400 3725728 4215398 adrenoylcarnitine (C22:4) 128763 147445 86408 218367 242546 154125 79856 176662 143000 205734 110354 204133 168933 283412 207868 252561 217621 265884 185398 211140 154686 169228 353377 396700 272970 221755 316520 269833 166377 295152 801204 355810 276673 293318 260875 196113 320987 255343 229035 371301 188420 285673 143897 248150 198312 442773 455950 310843 330481 343394 alpha-tocopherol 315831 1163088 731524 1635772 1318770 4625744 4427907 3139147 3978524 4741501 3109462 2551352 487748 3707643 1219952 20144144 4884903 6116152 4008669 7763009 15694491 7314577 6088243 3703369 34148408 26171952 42700964 31784340 39002408 32223810 27061298 36584892 43248608 44560476 32206370 31668050 34068288 34398664 66522040 70232408 61950408 59553240 54678440 68875024 68681728 63561008 57687776 76397008 72983648 71211024 62512940 78640992 arachidonoyl ethanolamide 53584 65338 61566 263122 248252 264316 236182 249578 199697 206739 186292 242555 263172 210033 196810 226401 251145 271398 215093 222219 179545 190243 199717 251550 179841 206042 228968 234505 247413 188856 250589 arachidonoylcarnitine (C20:4) 218565 199329 127836 334700 179850 854189 1129426 756946 865454 772260 2234566 3769018 1976836 3186983 3142444 6465661 4352386 4554693 3804259 5058757 3693590 3392803 2794230 3257394 6344807 5781177 6008865 5681309 6146673 4923415 4645101 5988787 8602508 7192269 5481993 5045311 5628511 5058992 4450257 2915999 3478869 3524390 3294029 3286166 3274799 2791753 3361183 4955125 5060747 3848452 4474066 4813654 arachidoylcarnitine (C20) 59867 81291 134014 96668 59176 96968 332122 315802 201463 280311 239905 286261 346366 390921 228822 317529 366962 297432 336385 298969 691377 619909 747334 669062 721871 476320 358232 491671 704534 725885 684767 528581 632791 771045 601845 472501 423216 392106 325246 432831 436761 501868 458663 688070 775524 500897 503760 735042 behenoylcarnitine (C22) 63145 70198 61611 62144 95056 101541 50986 77778 77402 66333 109891 107272 135334 196077 158644 158706 106408 95945 114587 128539 147500 133085 110020 146707 196785 96365 62621 74842 72723 56963 57143 50791 83522 82054 88159 beta-sitosterol 184067 193929 141786 100429 64476 90877 122828 99049 98940 95497 324361 309866 190888 184500 175431 342665 166894 249516 526380 494404 458152 343450 394000 campesterol 63444 76688 146186 142424 350480 282558 295688 322468 326069 160579 93836 228504 84971 741837 694586 388914 369150 501589 633286 316837 335517 497028 1110741 919889 819576 482011 878902 cholesterol 204420096 276607936 195594688 299098144 195074464 344882624 344528416 272699584 262449920 322223808 909319424 970230592 647818752 791079808 720971584 823515392 928355712 946070720 820419776 895151232 948333312 997578752 1037254912 1012869696 1749764736 1723818880 1846899968 1938672000 2019728640 1640624128 1439289856 1484849024 1695802880 1738312064 1751257856 1911876480 2003759104 1978695296 1831814144 1619842304 1640586624 1526636544 1405345280 1599429888 1946335744 1765950336 1741633280 1808657920 1915934208 1746036864 1619056640 2076751104 desmosterol 60757680 80546248 55958120 87442312 57466984 129784776 132782032 99391248 97040296 116239360 55284120 66167548 54170032 61198024 45257948 51877424 56543580 57040088 61364112 59396252 68641472 67089544 71458584 57222420 35259652 34697624 38056208 38801920 43939984 31984952 26659210 29281092 31124166 28397348 33828376 35739736 43377996 38544616 29491542 23698354 19034260 18427720 17868856 27116288 29273472 21777400 22724026 26324122 28415266 27563076 26416584 27950624 dihomo-linolenoylcarnitine (20:3n3 or 6) 98755 254574 320560 234289 207266 170269 216530 258798 178773 228895 261024 385160 317259 317041 273608 384897 295932 273523 273389 222651 345099 326495 289788 321365 356534 360720 237333 314691 517388 424590 334423 286859 252929 275922 179371 159667 166172 143580 106850 120226 54175 185192 133522 224133 244664 168011 151504 155278 dihomo-linoleoylcarnitine (C20:2) 78210 64063 172257 253782 111277 90427 153192 257368 304281 196383 319654 209821 328082 234941 453270 248656 317738 347232 285824 395108 288374 431625 337297 313656 287124 338131 277735 237495 298941 531705 380959 292438 272002 267019 277019 311633 230630 313813 214788 247711 249652 282681 308294 243176 401572 489181 309960 345334 349425 docosahexaenoylcarnitine (C22:6) 139887 195660 106553 135200 124864 199843 268536 129901 214700 169467 230794 149581 233927 152698 183870 210627 221822 200432 238326 243191 266830 378034 277918 344155 242258 238396 230213 298739 363703 255085 265104 306098 386973 97846 79563 102440 79759 65357 99346 110311 87515 147461 108302 102202 104619 170702 eicosanoylsphingosine (d20:1) 180370 311115 167189 291260 173305 284369 344942 280055 184267 297385 2490008 2781734 1891757 2081970 1935151 2453218 2697158 2664558 2370815 2374798 2423995 2735111 2569048 2589260 4680889 5292946 5125403 5592203 5369547 4613125 4402378 5181887 4891353 5083467 4880786 4827973 5621177 4893987 6092228 4985568 5245805 5162696 4688709 4753409 5545046 4200342 3825551 6351500 5539752 5571302 4843467 5272626 eicosenoylcarnitine (C20:1) 135187 142390 86599 157756 82838 221067 258423 133654 145177 176142 317822 473281 289865 373471 316874 466985 363552 482005 332805 396017 347801 352427 399919 311770 1061814 942716 953837 915587 1181784 795953 704722 931912 1635110 1004838 949431 828889 806154 1013289 1154749 935796 875962 968385 904159 949142 870262 1376699 1005847 1553858 1528876 1102152 993803 1327097 gamma-tocopherol/beta-tocopherol 162461 68863 223873 141279 84351 89547 89039 133305 145283 558661 238576 188721 79145 218983 539161 250647 268828 145924 848542 679147 922652 690436 841081 772305 788790 757172 826729 864285 654502 863816 829128 771398 320293 405533 326797 242950 344464 382507 549312 422354 518884 243163 364711 460719 445956 409492 heme 125638 402968 260300 729574 158535 1044469 100932 265356 148164 685884 1228659 3139038 1571488 1892757 1439734 1375013 1718537 1428787 1507214 777452 2104184 2071911 797344 2056183 3192604 1359145 2398143 1922019 2119884 2617324 1206961 2548625 2615684 1775746 2108746 1584731 1883221 laurylcarnitine (C12) 1107340 992609 1030533 969548 824749 492034 909668 888353 897803 731122 871527 955584 949589 890563 786836 696746 1126554 773321 720275 855898 508626 715209 1125482 746500 806092 570579 791695 567937 604080 575255 616583 620441 467842 483562 712595 692953 661763 878394 916466 675307 537213 1066075 lignoceroylcarnitine (C24) 80459 84592 79680 215038 206728 146781 131409 134489 200815 189567 180754 194300 167604 190573 152261 191071 202820 222175 235285 271903 265789 258300 151111 208551 281585 296574 295001 205433 245049 217157 124046 83510 124577 88969 106872 86031 107463 81390 147981 141042 127688 127814 68230 165355 linoleoylcarnitine (C18:2) 62406 91616 53283 505278 647217 416625 434218 481320 1025498 1124056 944197 1176961 766437 838491 845135 971751 854969 850617 985734 948223 1174928 812493 809212 647174 948632 739310 802935 768663 530408 655506 1013044 969220 782967 829406 761401 693903 555023 588662 674511 518310 669042 486003 583415 718785 651560 828100 979928 596281 673058 719062 myristoleoylcarnitine (C14:1) 817092 563054 745008 651268 583766 443650 603979 599991 615188 445614 457371 482059 625754 507202 1084556 1027234 1519696 1041808 1059566 1633446 481482 836407 1897351 1164179 1281051 773184 1118955 807845 834893 793483 935257 939632 730503 659719 980557 1334859 1024771 1400010 1689546 951916 796276 1961301 myristoylcarnitine (C14) 389854 528480 333496 544767 330529 1894256 2072435 1446854 1697018 1845969 9041811 9091595 7196747 8794303 9944496 6547786 8407923 9437148 7380290 7368137 7701323 7922543 9666259 7255843 10468633 10435148 14319574 9490670 11390568 9393650 6533419 9933443 11507041 10286186 10806685 9478564 9948650 10390676 7153115 6786629 7170801 7495250 6231683 5989759 7702065 8311762 7389608 10268674 10737062 9175250 7728509 11099856 oleoylcarnitine (C18:1) 1168825 1456548 987817 1628103 1072746 3231868 3614525 2772650 2686444 3149748 8095963 9033628 6238960 9034384 7860132 8178712 7308551 9947136 7522918 7943297 7101913 6640469 7992119 6619888 18866990 19289420 21253278 17310024 21452050 17487258 13323297 15329245 22675612 20469024 18433714 18246212 16441954 17947952 18301572 17311104 17778572 16373313 17035476 15491222 18600856 24325670 17878700 23352200 25673508 19588174 19515544 23884572 oleoylcholine 59991 89179 72364 69464 85163 84097 175950 217228 176152 107029 184931 122759 88303 120013 177451 126982 133777 135429 155896 145901 72622 100058 113134 126472 71459 96631 135583 84473 96700 99775 palmitoleoyl ethanolamide 69476 48120 68688 76275 78078 148346 140418 161211 158511 162257 160500 109264 82359 164710 95761 154276 152635 234726 200819 162520 154617 125592 120237 189890 170503 216132 196468 181652 133942 181862 177664 180681 palmitoleoylcarnitine (C16:1) 143950 210448 146916 223370 136935 660224 723725 524620 515394 644586 3176638 2783628 2473954 2599371 3156982 2332123 2643264 2878431 2443142 2387644 2077023 2433344 2994795 2236346 5156438 5159445 7109398 4412540 5360894 5483650 2858091 4378121 6476435 4934941 5378563 4523693 4417610 4631680 4479457 4939727 5250789 5037723 4558802 4026926 5416584 6948691 5291678 7096378 7733119 5817755 5397950 7408024 palmitoylcarnitine (C16) 1619422 2178460 1692101 2324361 1750113 6415002 7028104 4591006 5232826 6169324 10916128 12859952 9645522 11626437 11030187 11116556 10722375 13541191 11817592 11265610 11419050 10955579 11726501 10744567 19587590 19925568 21168940 17465576 21982252 16593174 13696371 17661382 22046196 21831462 18099656 16536162 16205152 18693024 22856702 21895268 22828200 22055982 21356840 18243412 23721620 26442284 22030872 27535344 31019480 25558328 24581610 28589344 palmitoylcholine 85379 104942 95885 131630 110792 158911 174296 166386 149108 177410 128994 135650 133532 94392 127531 166836 129586 162404 197152 169169 257372 221019 215270 214195 243743 218354 203664 145033 319476 276369 196474 209568 216606 215588 180097 121335 173066 111827 156234 120842 145552 160611 165825 200179 193951 186282 210806 149908 phytosphingosine 50830 57102 186283 224494 163985 211008 130269 122548 137245 202928 139106 187443 194212 121650 208596 138752 435337 392082 280873 301936 470419 403845 221624 258487 344147 521344 350962 479037 375178 336308 379603 320268 257019 220986 251398 335705 366882 278075 251837 315734 254324 356463 297286 356647 spermine 3432509 4820369 3196432 6861619 3293166 5795220 5843293 6600314 3945675 8759572 11058594 11751450 10412639 12528872 4271202 5864876 10403364 15798954 10158403 18578172 14618874 7947245 12223480 9162985 20050708 10885265 12844095 15395257 15333501 20524076 7424707 16652086 13072356 24164486 11962086 20854380 14300541 10623835 6081962 4490708 6918992 8264356 5512506 7887929 9904267 5169754 7054180 6799001 8988681 8398368 5963910 9371114 sphingadienine 601394 934126 452218 858839 890867 2352432 2517433 1882021 1917805 1870976 6822925 7183465 4686300 6447284 4962330 7686679 7216007 6446104 5778941 5754505 5895946 5486886 6568094 6966426 9974286 10007809 10445089 11838272 11565234 9834260 9185222 8653656 10474173 9831206 10448223 11468848 12238511 11854484 10694912 9722688 8269115 8258014 8136424 9866032 9939914 8468741 8297483 11574938 9529885 9925611 10015092 9488773 sphinganine 1137319 1322003 893720 1108108 1066407 2025165 2322057 1807289 1781107 1794626 4258275 5484165 4093887 4317862 4524711 4769049 4883285 4774178 4544680 4656913 5257194 4718981 5302457 5020268 11072787 11205787 12247286 12368618 14909725 11106180 9956567 9999166 10333158 11991347 11674608 11569046 13152699 12750562 7695248 6618410 6491330 5784011 5422009 6811601 8349347 7403006 7054472 8495431 8590875 6310548 6648618 9073515 sphingosine 1707233 2748935 1873741 2702791 1883558 2884718 2900820 2348369 2445224 2794371 10071697 10817770 8196835 9593248 7786671 9741177 9893330 10350397 8384515 9672364 10017326 9470052 10331694 10756237 22974984 22057172 23693696 25069956 26855138 21911682 18704780 20490974 23002196 23501890 24210604 22283128 24432050 24635856 29878864 27300348 24711690 24413160 22226608 26124094 30051202 26746396 26295984 31446358 31309076 26359610 26258112 30543438 sphingosine 1-phosphate 65478 76269 80933 117319 63236 72684 80397 101498 84948 88218 73865 76505 108339 107347 103630 97480 127652 118920 155394 98602 87919 298203 278268 302184 310552 303137 365298 362903 541316 397013 448389 490303 408942 357264 527800 stearoyl ethanolamide 190859 329467 240962 318264 298746 325870 275644 246419 242111 330600 357854 395462 277378 382606 314102 387347 324334 422323 291661 406859 363823 429622 411730 374978 1423696 1293546 1427434 1257843 1516015 1111120 903997 1051676 1278642 1592279 1085787 1357412 1213903 1475137 1905552 1181113 1096674 982266 1013486 1150503 1402819 1312420 1265727 1502837 1407337 1340667 1141831 1614854 stearoylcarnitine (C18) 1738522 2294673 1616017 2304212 1713864 4843071 5723648 3573316 3812673 4175373 7178162 10037380 6169378 7434142 7622536 9871338 8270551 10359377 7734246 9096299 8338951 8389924 8998233 7393167 19076068 16008650 16543380 13953759 18695176 11824510 10552544 16016410 23487488 18874336 15172426 12710265 12468036 14016945 15088496 12042021 12044009 12380737 12241679 11223893 12594729 13734777 12767719 15342295 18785464 15572188 14560223 16091215 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name RI MASS CAS PUBCHEM CHEMSPIDER KEGG HMDB_ID 4-cholesten-3-one 2520 385.3465 601-57-0 91477 427 C00599 HMDB00921 7-hydroxycholesterol (alpha or beta) 1930 367.33594 107722 HMDB06119 adrenoylcarnitine (C22:4) 1415 476.37343 alpha-tocopherol 2522 430.37818 59-02-9;10191-41-0 14985 14265 C02477 HMDB01893 arachidonoyl ethanolamide 1535 348.28971 94421-68-8 5281969 4445241 C11695 HMDB04080 arachidonoylcarnitine (C20:4) 1353 448.34215 arachidoylcarnitine (C20) 1512 456.40474 28639199 HMDB06460 behenoylcarnitine (C22) 1561 484.43604 28639204 beta-sitosterol 3054 397.38289 83-46-5 222284 192962 C01753 HMDB00852 campesterol 2873 383.36724 474-62-4 173183 151215 C01789 HMDB02869 cholesterol 2707 369.35159 57-88-5 11025495 4937803 C00187 HMDB00067 desmosterol 2364 367.33594 313-04-2 439577 388662 C01802 HMDB02719 dihomo-linolenoylcarnitine (20:3n3 or 6) 1392 450.35777 dihomo-linoleoylcarnitine (C20:2) 1436 452.37343 docosahexaenoylcarnitine (C22:6) 1349 472.34215 eicosanoylsphingosine (d20:1) 1443 328.321 eicosenoylcarnitine (C20:1) 1484 454.38909 gamma-tocopherol/beta-tocopherol 2384 416.36427 heme 1124 616.1762 14875-96-8 26945 C00032 HMDB03178 laurylcarnitine (C12) 1235 344.27954 25518-54-1 10427569 8602997 HMDB02250 lignoceroylcarnitine (C24) 1603 512.46733 linoleoylcarnitine (C18:2) 1430 424.34214 36816-10-1 6450015 4952667 HMDB06469 myristoleoylcarnitine (C14:1) 1316 370.29471 889848-55-9 90659872 34999520 myristoylcarnitine (C14) 1350 372.31084 18822-89-4 6426854 4932274 HMDB05066 oleoylcarnitine (C18:1) 1423 426.35779 38677-66-6 6441392 21403150 HMDB05065 oleoylcholine 1449 368.35231 palmitoleoyl ethanolamide 1546 298.27406 9835868 8011589 HMDB13648 palmitoleoylcarnitine (C16:1) 1357 398.32649 71464547 28639183 palmitoylcarnitine (C16) 1425 400.34214 6865-14-1 461 448 C02990 HMDB00222 palmitoylcholine 1482 342.33666 151731 133731 phytosphingosine 1367 318.30027 554-62-1 122121 21238683 C12144 HMDB04610 spermine 758 203.22303 71-44-3 1103 1072 C00750 HMDB01256 sphingadienine 1350 298.27406 25696-03-1 6449795 4952479 sphinganine 1413 302.30536 3102-56-5 3126 3014 C00836 HMDB00269 sphingosine 1393 300.28971 123-78-4 5353955 4510275 C00319 HMDB00252 sphingosine 1-phosphate 1375 380.25604 26993-30-6 5283560 4446673 C06124 HMDB00277 stearoyl ethanolamide 1787 328.32101 111-57-9 27902 25958 HMDB13078 stearoylcarnitine (C18) 1485 428.37344 18822-91-8 6426855 21233653 HMDB00848 METABOLITES_END #END