#METABOLOMICS WORKBENCH daniela_rago_20190710_064201 DATATRACK_ID:1762 STUDY_ID:ST001212 ANALYSIS_ID:AN002047 PROJECT_ID:PR000823 VERSION 1 CREATED_ON August 5, 2019, 3:11 pm #PROJECT PR:PROJECT_TITLE Fish-oil supplementation in pregnancy, child metabolomics and asthma risk PR:PROJECT_TYPE Untargeted metabolomics PR:PROJECT_SUMMARY We investigated potential metabolic mechanisms using untargeted liquid PR:PROJECT_SUMMARY chromatography-mass spectrometry-based metabolomics on 577 plasma samples PR:PROJECT_SUMMARY collected at age 6 months in the offspring of mothers participating in the n-3 PR:PROJECT_SUMMARY LCPUFA randomised controlled trial. First, associations between the n-3 LCPUFA PR:PROJECT_SUMMARY supplementation groups and child metabolite levels were investigated using PR:PROJECT_SUMMARY univariate regression models and data-driven partial least square discriminant PR:PROJECT_SUMMARY analyses (PLS-DA). Second, we analysed the association between the n-3 LCPUFA PR:PROJECT_SUMMARY metabolomic profile and asthma development using Cox-regression. Third, we PR:PROJECT_SUMMARY conducted mediation analyses to investigate whether the protective effect of n-3 PR:PROJECT_SUMMARY LCPUFA on asthma was mediated via the metabolome. PR:INSTITUTE Copenhagen Prospective Studies on Asthma in Childhood, Herlev and Gentofte PR:INSTITUTE Hospital, University of Copenhagen, Copenhagen, Denmark PR:DEPARTMENT Copenhagen Prospective Studies on Asthma in Childhood, Herlev and Gentofte PR:DEPARTMENT Hospital PR:LAST_NAME Rago PR:FIRST_NAME Daniela PR:ADDRESS Ledreborg Alle 34, Gentofte, DK, 2820, Denmark PR:EMAIL daniela.rago@dbac.dk PR:PHONE +45-39777360 #STUDY ST:STUDY_TITLE Fish-oil supplementation in pregnancy, child metabolomics and asthma risk ST:STUDY_SUMMARY We investigated potential metabolic mechanisms using untargeted liquid ST:STUDY_SUMMARY chromatography-mass spectrometry-based metabolomics on 577 plasma samples ST:STUDY_SUMMARY collected at age 6 months in the offspring of mothers participating in the n-3 ST:STUDY_SUMMARY LCPUFA randomized controlled trial. First, associations between the n-3 LCPUFA ST:STUDY_SUMMARY supplementation groups and child metabolite levels were investigated using ST:STUDY_SUMMARY univariate regression models and data-driven partial least square discriminant ST:STUDY_SUMMARY analyses (PLS-DA). Second, we analyzed the association between the n-3 LCPUFA ST:STUDY_SUMMARY metabolomic profile and asthma development using Cox-regression. Third, we ST:STUDY_SUMMARY conducted mediation analyses to investigate whether the protective effect of n-3 ST:STUDY_SUMMARY LCPUFA on asthma was mediated via the metabolome ST:INSTITUTE Copenhagen Prospective Studies on Asthma in Childhood, Herlev and Gentofte ST:INSTITUTE Hospital, University of Copenhagen ST:DEPARTMENT Copenhagen Prospective Studies on Asthma in Childhood, Herlev and Gentofte ST:DEPARTMENT Hospital ST:LAST_NAME Rago ST:FIRST_NAME Daniela ST:ADDRESS Ledreborg Alle 34, DK-2820 Gentofte; Denmark ST:EMAIL daniela.rago@dbac.dk ST:PHONE (+45) 39777360 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:AGE_OR_AGE_RANGE 4-8 months SU:GENDER Male and female SU:HUMAN_ETHNICITY Mainly Caucasian SU:HUMAN_TRIAL_TYPE RCT #FACTORS #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - V1 Age:6 SUBJECT_SAMPLE_FACTORS - V2 Age:6 SUBJECT_SAMPLE_FACTORS - 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V455 Age:6 SUBJECT_SAMPLE_FACTORS - V456 Age:6 SUBJECT_SAMPLE_FACTORS - V457 Age:6 SUBJECT_SAMPLE_FACTORS - V458 Age:6 SUBJECT_SAMPLE_FACTORS - V459 Age:6 SUBJECT_SAMPLE_FACTORS - V460 Age:6 SUBJECT_SAMPLE_FACTORS - V461 Age:6 SUBJECT_SAMPLE_FACTORS - V462 Age:6 SUBJECT_SAMPLE_FACTORS - V463 Age:6 SUBJECT_SAMPLE_FACTORS - V464 Age:6 SUBJECT_SAMPLE_FACTORS - V465 Age:6 SUBJECT_SAMPLE_FACTORS - V466 Age:6 SUBJECT_SAMPLE_FACTORS - V467 Age:6 SUBJECT_SAMPLE_FACTORS - V468 Age:6 SUBJECT_SAMPLE_FACTORS - V469 Age:6 SUBJECT_SAMPLE_FACTORS - V470 Age:6 SUBJECT_SAMPLE_FACTORS - V471 Age:6 SUBJECT_SAMPLE_FACTORS - V472 Age:6 SUBJECT_SAMPLE_FACTORS - V473 Age:6 SUBJECT_SAMPLE_FACTORS - V474 Age:6 SUBJECT_SAMPLE_FACTORS - V475 Age:6 SUBJECT_SAMPLE_FACTORS - V476 Age:6 SUBJECT_SAMPLE_FACTORS - V477 Age:6 SUBJECT_SAMPLE_FACTORS - V478 Age:6 SUBJECT_SAMPLE_FACTORS - V479 Age:6 SUBJECT_SAMPLE_FACTORS - V480 Age:6 SUBJECT_SAMPLE_FACTORS - V481 Age:6 SUBJECT_SAMPLE_FACTORS - V482 Age:6 SUBJECT_SAMPLE_FACTORS - V483 Age:6 SUBJECT_SAMPLE_FACTORS - V484 Age:6 SUBJECT_SAMPLE_FACTORS - V485 Age:6 SUBJECT_SAMPLE_FACTORS - V486 Age:6 SUBJECT_SAMPLE_FACTORS - V487 Age:6 SUBJECT_SAMPLE_FACTORS - V488 Age:6 SUBJECT_SAMPLE_FACTORS - V489 Age:6 SUBJECT_SAMPLE_FACTORS - V490 Age:6 SUBJECT_SAMPLE_FACTORS - V491 Age:6 SUBJECT_SAMPLE_FACTORS - V492 Age:6 SUBJECT_SAMPLE_FACTORS - V493 Age:6 SUBJECT_SAMPLE_FACTORS - V494 Age:6 SUBJECT_SAMPLE_FACTORS - V495 Age:6 SUBJECT_SAMPLE_FACTORS - V496 Age:6 SUBJECT_SAMPLE_FACTORS - V497 Age:6 SUBJECT_SAMPLE_FACTORS - V498 Age:6 SUBJECT_SAMPLE_FACTORS - V499 Age:6 SUBJECT_SAMPLE_FACTORS - V500 Age:6 SUBJECT_SAMPLE_FACTORS - V501 Age:6 SUBJECT_SAMPLE_FACTORS - V502 Age:6 SUBJECT_SAMPLE_FACTORS - V503 Age:6 SUBJECT_SAMPLE_FACTORS - V504 Age:6 SUBJECT_SAMPLE_FACTORS - V505 Age:6 SUBJECT_SAMPLE_FACTORS - V506 Age:6 SUBJECT_SAMPLE_FACTORS - V507 Age:6 SUBJECT_SAMPLE_FACTORS - V508 Age:6 SUBJECT_SAMPLE_FACTORS - V509 Age:6 SUBJECT_SAMPLE_FACTORS - V510 Age:6 SUBJECT_SAMPLE_FACTORS - V511 Age:6 SUBJECT_SAMPLE_FACTORS - V512 Age:6 SUBJECT_SAMPLE_FACTORS - V513 Age:6 SUBJECT_SAMPLE_FACTORS - V514 Age:6 SUBJECT_SAMPLE_FACTORS - V515 Age:6 SUBJECT_SAMPLE_FACTORS - V516 Age:6 SUBJECT_SAMPLE_FACTORS - V517 Age:6 SUBJECT_SAMPLE_FACTORS - V518 Age:6 SUBJECT_SAMPLE_FACTORS - V519 Age:6 SUBJECT_SAMPLE_FACTORS - V520 Age:6 SUBJECT_SAMPLE_FACTORS - V521 Age:6 SUBJECT_SAMPLE_FACTORS - V522 Age:6 SUBJECT_SAMPLE_FACTORS - V523 Age:6 SUBJECT_SAMPLE_FACTORS - V524 Age:6 SUBJECT_SAMPLE_FACTORS - V525 Age:6 SUBJECT_SAMPLE_FACTORS - V526 Age:6 SUBJECT_SAMPLE_FACTORS - V527 Age:6 SUBJECT_SAMPLE_FACTORS - V528 Age:6 SUBJECT_SAMPLE_FACTORS - V529 Age:6 SUBJECT_SAMPLE_FACTORS - V530 Age:6 SUBJECT_SAMPLE_FACTORS - V531 Age:6 SUBJECT_SAMPLE_FACTORS - V532 Age:6 SUBJECT_SAMPLE_FACTORS - V533 Age:6 SUBJECT_SAMPLE_FACTORS - V534 Age:6 SUBJECT_SAMPLE_FACTORS - V535 Age:6 SUBJECT_SAMPLE_FACTORS - V536 Age:6 SUBJECT_SAMPLE_FACTORS - V537 Age:6 SUBJECT_SAMPLE_FACTORS - V538 Age:6 SUBJECT_SAMPLE_FACTORS - V539 Age:6 SUBJECT_SAMPLE_FACTORS - V540 Age:6 SUBJECT_SAMPLE_FACTORS - V541 Age:6 SUBJECT_SAMPLE_FACTORS - V542 Age:6 SUBJECT_SAMPLE_FACTORS - V543 Age:6 SUBJECT_SAMPLE_FACTORS - V544 Age:6 SUBJECT_SAMPLE_FACTORS - V545 Age:6 SUBJECT_SAMPLE_FACTORS - V546 Age:6 SUBJECT_SAMPLE_FACTORS - V547 Age:6 SUBJECT_SAMPLE_FACTORS - V548 Age:6 SUBJECT_SAMPLE_FACTORS - V549 Age:6 SUBJECT_SAMPLE_FACTORS - V550 Age:6 SUBJECT_SAMPLE_FACTORS - V551 Age:6 SUBJECT_SAMPLE_FACTORS - V552 Age:6 SUBJECT_SAMPLE_FACTORS - V553 Age:6 SUBJECT_SAMPLE_FACTORS - V554 Age:6 SUBJECT_SAMPLE_FACTORS - V555 Age:6 SUBJECT_SAMPLE_FACTORS - V556 Age:6 SUBJECT_SAMPLE_FACTORS - V557 Age:6 SUBJECT_SAMPLE_FACTORS - V558 Age:6 SUBJECT_SAMPLE_FACTORS - V559 Age:6 SUBJECT_SAMPLE_FACTORS - V560 Age:6 SUBJECT_SAMPLE_FACTORS - V561 Age:6 SUBJECT_SAMPLE_FACTORS - V562 Age:6 SUBJECT_SAMPLE_FACTORS - V563 Age:6 SUBJECT_SAMPLE_FACTORS - V564 Age:6 SUBJECT_SAMPLE_FACTORS - V565 Age:6 SUBJECT_SAMPLE_FACTORS - V566 Age:6 SUBJECT_SAMPLE_FACTORS - V567 Age:6 SUBJECT_SAMPLE_FACTORS - V568 Age:6 SUBJECT_SAMPLE_FACTORS - V569 Age:6 SUBJECT_SAMPLE_FACTORS - V570 Age:6 SUBJECT_SAMPLE_FACTORS - V571 Age:6 SUBJECT_SAMPLE_FACTORS - V572 Age:6 SUBJECT_SAMPLE_FACTORS - V573 Age:6 SUBJECT_SAMPLE_FACTORS - V574 Age:6 SUBJECT_SAMPLE_FACTORS - V575 Age:6 SUBJECT_SAMPLE_FACTORS - V576 Age:6 SUBJECT_SAMPLE_FACTORS - V577 Age:6 #COLLECTION CO:COLLECTION_SUMMARY The blood sample was collected in an EDTA tube and left at room temperature for CO:COLLECTION_SUMMARY 30 min and thereafter spun down for 10 min at 4000 rpm. The supernatant was CO:COLLECTION_SUMMARY collected and stored at -80 C until further analysis. CO:SAMPLE_TYPE Blood (plasma) CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY The pregnant women were enrolled in a double-blind, randomized controlled trial TR:TREATMENT_SUMMARY (DB-RCT)3. At enrollment during pregnancy week 22-26, the women were randomly TR:TREATMENT_SUMMARY assigned in a 1:1 ratio to receive 2.4 g per day of n−3 long-chain TR:TREATMENT_SUMMARY polyunsaturated fatty acids (LCPUFAs) in triacylglycerol form from fish oil TR:TREATMENT_SUMMARY capsules containing 55% eicosapentaenoic acid (20:5n–3, EPA) and 37% TR:TREATMENT_SUMMARY docosahexaenoic acid (22:6n–3, DHA (Incromega TG33/22, Croda, Health Care) or TR:TREATMENT_SUMMARY placebo in the form of lookalike olive oil capsules, containing 72% n–9 oleic TR:TREATMENT_SUMMARY acid and 12% n−6 linoleic acid (Pharma-Tech A/S). The women continued taking TR:TREATMENT_SUMMARY the daily supplement until 1 week after delivery, where they visited the TR:TREATMENT_SUMMARY research unit with their child. A subgroup of the pregnant women (n=623) also TR:TREATMENT_SUMMARY participated in another DB-RCT with a nested 2x2 factorial design in which they TR:TREATMENT_SUMMARY were assigned to 2400 IU of vitamin D per day or placebo from pregnancy week TR:TREATMENT_SUMMARY 22-26 till 1 week postpartum on top of the recommended pregnancy supplement of TR:TREATMENT_SUMMARY 400 IU/d; i.e. the women received 2800 vs. 400 IU/d of vitamin D, which did not TR:TREATMENT_SUMMARY significantly affect the offspring’s risk of developing asthma #SAMPLEPREP SP:SAMPLEPREP_SUMMARY The sample preparation was done using the automated system MicroLab STAR® SP:SAMPLEPREP_SUMMARY system from Hamilton Company. Prior to extraction, the samples were fortified SP:SAMPLEPREP_SUMMARY with recovery standards for quality control (QC) purposes. Methanol was used to SP:SAMPLEPREP_SUMMARY extract the metabolites and precipitate the proteins during vigorous shaking for SP:SAMPLEPREP_SUMMARY 2 min (Glen Mills GenoGrinder 2000) followed by centrifugation. The resulting SP:SAMPLEPREP_SUMMARY extract was divided into four aliquots to be subsequently analyzed by LC-MS/MS SP:SAMPLEPREP_SUMMARY comprising of four platforms. Samples were placed on a TurboVap® (Zymark) to SP:SAMPLEPREP_SUMMARY remove the organic solvent and stored overnight under nitrogen before SP:SAMPLEPREP_SUMMARY preparation for LC-MS/MS analysis. SP:PROCESSING_STORAGE_CONDITIONS -80℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters Acquity BEH Amide (150 x 2.1mm, 1.7um) CH:METHODS_FILENAME daniela_rago_CH_LC-MS_methods.pdf #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS The MS analysis alternated between MS and data-dependent MSn scans using dynamic MS:MS_COMMENTS exclusion. The scan range varied slighted between methods but covered 70-1000 MS:MS_COMMENTS m/z. Raw data was extracted, peak-identified and QC processed using MS:MS_COMMENTS Metabolon’s hardware and software. Compounds were identified by comparison to MS:MS_COMMENTS library entries of purified standards or recurrent unknown entities. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples V1 V2 V3 V4 V5 V6 V7 V8 V9 V10 V11 V12 V13 V14 V15 V16 V17 V18 V19 V20 V21 V22 V23 V24 V25 V26 V27 V28 V29 V30 V31 V32 V33 V34 V35 V36 V37 V38 V39 V40 V41 V42 V43 V44 V45 V46 V47 V48 V49 V50 V51 V52 V53 V54 V55 V56 V57 V58 V59 V60 V61 V62 V63 V64 V65 V66 V67 V68 V69 V70 V71 V72 V73 V74 V75 V76 V77 V78 V79 V80 V81 V82 V83 V84 V85 V86 V87 V88 V89 V90 V91 V92 V93 V94 V95 V96 V97 V98 V99 V100 V101 V102 V103 V104 V105 V106 V107 V108 V109 V110 V111 V112 V113 V114 V115 V116 V117 V118 V119 V120 V121 V122 V123 V124 V125 V126 V127 V128 V129 V130 V131 V132 V133 V134 V135 V136 V137 V138 V139 V140 V141 V142 V143 V144 V145 V146 V147 V148 V149 V150 V151 V152 V153 V154 V155 V156 V157 V158 V159 V160 V161 V162 V163 V164 V165 V166 V167 V168 V169 V170 V171 V172 V173 V174 V175 V176 V177 V178 V179 V180 V181 V182 V183 V184 V185 V186 V187 V188 V189 V190 V191 V192 V193 V194 V195 V196 V197 V198 V199 V200 V201 V202 V203 V204 V205 V206 V207 V208 V209 V210 V211 V212 V213 V214 V215 V216 V217 V218 V219 V220 V221 V222 V223 V224 V225 V226 V227 V228 V229 V230 V231 V232 V233 V234 V235 V236 V237 V238 V239 V240 V241 V242 V243 V244 V245 V246 V247 V248 V249 V250 V251 V252 V253 V254 V255 V256 V257 V258 V259 V260 V261 V262 V263 V264 V265 V266 V267 V268 V269 V270 V271 V272 V273 V274 V275 V276 V277 V278 V279 V280 V281 V282 V283 V284 V285 V286 V287 V288 V289 V290 V291 V292 V293 V294 V295 V296 V297 V298 V299 V300 V301 V302 V303 V304 V305 V306 V307 V308 V309 V310 V311 V312 V313 V314 V315 V316 V317 V318 V319 V320 V321 V322 V323 V324 V325 V326 V327 V328 V329 V330 V331 V332 V333 V334 V335 V336 V337 V338 V339 V340 V341 V342 V343 V344 V345 V346 V347 V348 V349 V350 V351 V352 V353 V354 V355 V356 V357 V358 V359 V360 V361 V362 V363 V364 V365 V366 V367 V368 V369 V370 V371 V372 V373 V374 V375 V376 V377 V378 V379 V380 V381 V382 V383 V384 V385 V386 V387 V388 V389 V390 V391 V392 V393 V394 V395 V396 V397 V398 V399 V400 V401 V402 V403 V404 V405 V406 V407 V408 V409 V410 V411 V412 V413 V414 V415 V416 V417 V418 V419 V420 V421 V422 V423 V424 V425 V426 V427 V428 V429 V430 V431 V432 V433 V434 V435 V436 V437 V438 V439 V440 V441 V442 V443 V444 V445 V446 V447 V448 V449 V450 V451 V452 V453 V454 V455 V456 V457 V458 V459 V460 V461 V462 V463 V464 V465 V466 V467 V468 V469 V470 V471 V472 V473 V474 V475 V476 V477 V478 V479 V480 V481 V482 V483 V484 V485 V486 V487 V488 V489 V490 V491 V492 V493 V494 V495 V496 V497 V498 V499 V500 V501 V502 V503 V504 V505 V506 V507 V508 V509 V510 V511 V512 V513 V514 V515 V516 V517 V518 V519 V520 V521 V522 V523 V524 V525 V526 V527 V528 V529 V530 V531 V532 V533 V534 V535 V536 V537 V538 V539 V540 V541 V542 V543 V544 V545 V546 V547 V548 V549 V550 V551 V552 V553 V554 V555 V556 V557 V558 V559 V560 V561 V562 V563 V564 V565 V566 V567 V568 V569 V570 V571 V572 V573 V574 V575 V576 V577 Factors Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 Age:6 1-linoleoyl-GPA (18:2) 431539.625 1125321.25 571299.4375 1719410.125 1166198.875 580222.3125 274273.6875 500307.6563 418004.3125 345727.875 357265 682406.3125 562173.375 1536260.875 366913.5938 744680.375 593497.625 705982.125 421214.8438 700168.875 392690.375 591999.125 350910.0313 276063.2188 323630.0625 356401.0938 407546.375 728346.1875 243098.25 1815392.75 249294.4063 318534.9063 695343.125 365760.3438 826766.5 839196.0625 394188.4375 640707.625 516424.125 472319.5625 641411.375 709520.125 324997.8438 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7133211 13267520 7651368 6242523 8653819 10236407 9925574 9093384 6846812.5 10610131 6672003 7604613.5 6404579.5 10519894 3827598.5 7036222.5 13709331 6122700 6296740.5 8133802 9477961 10852715 11546900 15747531 7934144.5 6415336.5 11088683 9433675 13828531 8216930.5 8241005.5 12363994 10296787 12194531 7126208 6213890.5 10672430 10112899 9759509 8925429 3751584 5863817.5 8365241.5 6176926.5 7802783 8173339.5 8949736 8125846.5 5499678 9620689 9932445 7487936 4441083 7420844.5 10561176 7800785.5 6307122 11747938 10991573 7700171.5 8640906 8465027 6175704.5 8171469 11401053 8296266 8763857 10545885 7566518.5 8866313 11559753 9643110 0 6741447 8459340 5723177.5 8510666 14324900 5711886.5 8598928 10420241 8964815 8266472.5 10938641 10418204 12811757 4679274 346003.1563 5073602 9562234 8399409 11454063 8714958 3716870.75 12560199 11726172 10102617 10155430 7646778 8311920 9357416 9418685 6593487.5 7480799 10129904 8615527 6605997.5 4747772.5 8174959.5 7147459.5 7611290.5 8135451 12461750 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9351129 17372890 20295884 30921484 24014516 6814996.5 149104864 92375480 23156158 91306424 47974088 8638462 36817332 71285008 30082134 22965248 13589860 97445936 37385296 5280493 37963084 34938952 9884469 13739329 9477738 51744004 10817848 17510022 18380908 22738472 14536426 18102498 12031740 7688193.5 15560430 86141688 11995515 24177340 14927638 20032116 106023152 27512778 55713316 114129128 8591532 16385695 39240304 105840648 77401232 240073680 290300928 9912063 12087179 13947228 454495360 146907728 417434304 40798636 10873414 3-hydroxyisobutyrate 8123916.5 0 16042462 10079791 18215760 3538478 9016959 5096192.5 5541990 11037297 6979480.5 6939289.5 5069301.5 7304112 2528945 2042367.25 8417859 6324103.5 0 16559605 12763788 6592216.5 6350447.5 7371210 5950137 2971142 3023308 7655015 2504799.75 12465527 3778280.25 0 4698130 3106687.75 9655612 8242496 4552364 5160540.5 3281299 4761652.5 5756509.5 4821048.5 7982620.5 4075371.25 4012432.5 6501236.5 3869223 14704321 4932769.5 6353121.5 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5085541.5 5163539.5 8193733 9739242 12321423 3646686 5213021.5 11810889 19411934 6691698 9239655 4390642 5781347.5 2490421 7261801 2588435.25 17727792 7282550.5 4403082.5 7166231.5 12399380 6078084.5 0 12383288 4798143.5 10447574 7359637 5969085.5 6988697.5 6997862.5 15852284 4281511 2748112.5 4419528.5 4226554.5 5690682 12683397 4696718 7001291.5 7267596 4046661 3203503 7323932 7527786 7616120 3565388 8322451 4887353.5 4889391 7265698 4306435.5 4609267.5 2171619.5 7921588.5 5741992.5 4688508 7500761.5 4546712.5 6635857.5 4566348.5 2890517.75 8969798 5087261 4039950.75 11788832 5563034 2458911 10829454 2953283 9328247 4498314 309368.875 6396861 6852768.5 6086494 4137951.75 6420480 6637579.5 8431610 7799831.5 4385804.5 8626213 6617450.5 8508843 6198906.5 11326478 9295853 7282456.5 2746967 3723764 15935334 4003029.5 10600455 6216864.5 8541448 6458205.5 5242064 7092053 4961419 7819257 8195014.5 2081786.125 14110342 5474199.5 2923291.75 5118287 9797166 4834965.5 7307874 2955105 8067931 6167225 3280419.75 3619161.75 7656646 4502773.5 4318779.5 7441352.5 2703963 16195784 5712918 8920493 6722688.5 0 5162907 9834436 4632935.5 6686171.5 8839391 5495929.5 6668117.5 6619173.5 6451188.5 12038887 5182601 7932822 10478645 7495953.5 6793267.5 8251970.5 9417121 7211649.5 10976942 17140142 2686128 4796220.5 13439543 9317086 5741811.5 4941374.5 2337044.5 6741561.5 2713169 6372381.5 6179577.5 6544983.5 8849451 4394403.5 6638047 5101496 0 7415372.5 1931006.125 10842397 6731231 4787137 5777088 6927527.5 6473614.5 5373043 11331855 2784190.75 3505227.25 6268032 5974973.5 5761961 8195317 3388675.25 0 3977533.25 12998698 9076894 9819735 7919666 3501026.25 8522873 2923508.25 6032613 11198971 4134147.5 14235176 8697867 17863600 6973039.5 4641558.5 2705095.25 8240925.5 5404989.5 4153511.75 8533965 9926211 3512205.25 5526169.25 0 9090201 4109965.5 6663451 0 5667603.5 6992176 5278566.5 3652793.75 5963197.5 9262681 7137193 7426812.5 10204945 15228349 7195938.5 5907605 4097167.75 6560922 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0 6047010.5 5701779 6584519.5 6475210 6995443.5 7036042.5 5221899.5 5290295 5771091.5 3957863.5 6751456 10235825 0 6905416.5 4096920.75 4562170.5 6034739 4828224.5 2606049.75 6303707 9136126 4573733 8203244 3914489.563 3937905.25 7299339.5 6317270.5 7542088.5 2861605 11779002 4825898.5 4739717.5 9430935 4189094.25 3292732.5 6729008 4538370 10290510 7721068 6048420 2737911 5916183 4970917 5144916 4434898 7071564.5 5039140 1401751.75 5059497 2667319.5 5938994 3891122.25 1760808 3866684.75 6164068.5 2348307.75 5651068 6893240 4243691.5 2645025.75 5119706 5724464 2627764.5 6465181 5004290 4579278 3378668 6433975.5 2615703.75 5982751.5 5606109.5 2785301.25 3995208.25 0 4655580 4094138.25 6234162.5 7717622.5 2579135.75 0 5228132.5 8257344.5 4143020 6119018 6052498.5 1701100.875 0 3417481.75 4167721.75 4845954 3639579.25 7155610 5704235 1675198.125 4942455 3738812.75 7661600.5 0 4814728.5 5679300.5 6701095.5 7313300 7842922.5 6564493 1311469.625 4552475 5491617.5 5923206.5 6585089.5 11588067 3860933.5 7861287.5 1954444.75 6801034.5 6480701.5 10470806 0 5402513 5129337 8011979 1271087.625 4316685 0 1565291 N-acetylalanine 8810011 13492696 8257699.5 12532273 12246378 9333541 10514543 10880581 8134060 7986021 7826508 7695417 9974778 9099261 8103482.5 7719378 12096435 8144826 9459118 9933206 9098565 10647517 10019180 6491949.5 9457781 7554569 9373159 9166002 6382438.5 17037576 6565093.5 9330672 9631467 9499483 9315418 8030033 11582808 8448642 6752241 9328243 9520965 10614081 8350829 8873269 7273735 7207334.5 6528370.5 6232289 6069430 8425111 9322941 9050080 9119544 5599914 8609119 6076539.5 9147711 9518857 6405574 9422304 9003528 10068483 11419581 6453477.5 7166121.5 10272956 7664166.5 10046888 9048176 9485994 8589677 7436823.5 10519922 10214814 10432170 7402613.5 9349164 8921910 7521706 8413013 11519583 9039367 9746166 9809621 9980337 12303115 8806756 8283164 10458979 8906611 9261102 8817160 11126718 9828822 9451992 9082000 8935693 9060340 8938700 7303777.5 8869717 8894084 7682880.5 10800384 11201018 8001791 8732525 7993827.5 8401457 8498669 8290731.5 8587012 8815297 9525654 9090899 9409830 10917662 7739996.5 8645265 9797936 10840036 6740484 12867985 10015131 8312710.5 9065409 5163597.5 10680045 11608779 9026257 8726895 7533173.75 7183155 7295681.5 7103104.5 10306952 9383234 8387247.5 7962644 9857147 10497097 8685769 11495949 8086164 10780901 9664113 8392267 9473563 8207061.5 9608444 8271335 9212811 6485007 9705553 8970666 10182224 10156059 8576157 9993245 8481994 10921286 7396661 5105044.5 8893167 10801338 8954031 10503780 10889527 10732715 9145555 10043588 7696973 6443309 8161094 12921375 10282046 7831182.5 9177010 8755457 8219461 11620131 7882674 8730746 10279875 10863451 10696800 10280559 8067302.5 7831430 9586388 8850593 7774764 10709322 8962279 9961234 7005262.5 8721974 8388859 9504668 9718027 9813160 7336559 11884561 7347744.5 9676872 7975924.5 9537204 9435103 7530471 10044638 10531412 8911922 9046280 9387212 9035500 7707814 8227890.5 10596755 5970059.5 7347869 8091515.5 9710241 9022471 5805915 9786980 11102673 11413675 9617429 9120468 9752642 7852017 8184365.5 8494708 9027852 8195474 8326543.5 9901818 7745000.5 9045087 7617129 9736501 8104543 8987215 11615806 7996870 9289459 7615305.5 10560075 8197475.5 9104401 9554916 5599996.5 9909291 6649020 8874441 9086599 8872082 9806417 10607721 11833056 9224942 11895031 9059829 8925815 7580591 8549732 10887219 9634698 7654040.5 7753477 10767022 7659634 10004981 9298641 8281668 8195304.5 8060468 9516614 10436029 8009092 13259845 6060576 9737236 8204511.5 13239373 11733342 7730536.5 10244579 8465094 10356546 7028343.5 10691568 12684170 8674590 11123575 9346008 10364306 10954859 7942329 9201856 10405778 11669254 11752546 13026101 8931108 10337182 9158475 10936537 11315064 10886265 10888102 7891799 8706988 10959025 8387609.5 9907585 8898165 8859814 9102403 11410355 11443470 9515043 8943774 12006936 9507390 7633552.5 10202820 12255744 10117608 8264736.5 8559642 11345611 8079839 10117241 7484187.5 11641468 5335669 7897537.5 10557446 6299946 8692336 9410407 7831838 9577413 9691196 10934429 10010848 9297328 10323492 10178830 12722613 8680212 9916051 8410436 9441537 8618705 8859936 8213538 10455640 10219299 8614762 8038588.5 3977165 6366537 10208934 6821397.5 8884046 10039278 9411614 9431798 7332209 9841956 10124107 7214235.5 10764260 7316674 8250237 7316549 5886105 12374420 10917723 9275985 9067967 7651453.5 7706234 9660101 8617567 11052377 10671800 9886812 7551617.5 10497066 12811032 11812867 8604531 8626325 9057809 7991313.5 9542609 10891813 7402208.5 8707862 9427766 10081830 7902088.5 9849799 10150380 11913688 5235932 10039307 9004929 9968442 8206497.5 9667472 7852453 9023757 11823336 11402265 8175776 11235933 8596999 7846110 7966637.5 9154401 8196395 8637819 7798820.5 7842678.5 8704995 7209699.5 8431394 8685402 9128628 10202792 11124305 8901899 7368737 11651515 8616714 7611229 11667318 9281877 7880206.5 12985247 11893754 10559663 7818497.5 11152902 8434517 8180846.5 11437840 9647952 8283559 11968685 9066107 9519969 10932631 9723719 12067922 9888974 7739432.5 10989758 8559815 10614281 10598461 8152225 10517137 10370350 8833425 8533521 7981898 9853462 7942235.5 7987235 9576585 7879736 9196372 7913196.5 9707484 11504177 8501622 8327162.5 10854355 10501703 6773289.5 9620572 7243374 9734897 9897280 9007211 10967538 10598970 10705348 6384339 9120260 7802047.5 8032707.5 10555063 10247038 10169639 5985602.5 8940797 6547236 9355056 9026557 8286670.5 7489929 8058018 7970852.5 10638513 9521143 6792514.5 7054713.5 9215005 7750878.5 7572295 9540658 8859951 10954406 7379111.5 11522725 7332209 9433817 8914157 6926013.5 6957687.5 7061029 8056983 6245339 9300479 10436741 10696182 9890665 8282507.5 10428604 11107587 9043556 8343771.5 9658120 8409532 7547160.5 13188782 8563963 9999067 12327094 10732237 8564336 8561240 8079225.5 10867862 10003619 7450615.5 9895519 9401491 8435695 10640755 8150157 10119287 8601169 8718837 12157051 13752081 10896572 9251129 13189235 4919060 11097577 8303253.5 10627305 9394420 9405333 10157891 8929032 8607086 9157404 7020080.5 10754708 N-acetylglutamine 207893.7344 265082.8438 131024.7188 225766.9063 220651.5625 183203.1094 215147.9219 143225.8125 187622.3906 86612.3281 142906.1875 174605.1094 285277 224730.7969 161734.0469 137839.875 264162.375 338821.5313 169686.0469 239317.3906 209186.5313 370496.125 174193.9219 104169.4766 237817.3125 104568.0469 287881.2188 153307.8906 114572.6094 491952.25 112566.2734 172110.4844 257147.8438 242191.3906 204973.2813 196626.7031 207648.8438 130990.1953 147942.125 540048.1875 191019.8906 447795.5 255497.8125 232775.7813 129357.0781 90351.0469 109434.4141 236470.25 98872.1172 231556 198279.3438 201263.6563 226904.8438 164869.7031 301451.4063 217293.6875 142275.7969 158331.0469 121140.1953 216737.2969 149209.5469 338208.3125 231314.8438 121862.8281 157995.6406 345986.4063 230607.7344 213691.6563 224312.5938 237967.0156 232827.7656 109740.1406 176005.2188 188181.3906 318325.8125 184650.2969 479319.2813 189741.375 199505.5938 140372.9844 254700.1719 262817.8438 143271.3281 254073.8906 276986.3125 588432.5 156666.1094 154996.2344 248954.7656 250836.0781 205264.9375 180839.0781 341003.8438 152786.2344 375190.1563 258794.1406 88020.2031 149676.9219 257392.9844 249713.3281 142848.3438 0 155968.1719 191013.9375 238827.9844 156358.0313 181582.3125 467305.8438 190817.3906 156838.0938 171070.6406 260714.6406 165450.9531 168803.0313 199490.25 300277 315182.8438 187126.25 192363.625 148038.8281 230045.0156 205716.5469 287702.5938 274709.1875 204510.9219 0 92713.1484 112841.6094 263343.0938 219867.7344 344837.375 76789.9922 285367.625 161449.9375 246382.8594 308641 306654.125 217372.625 96143.7188 194328.5781 235283.0938 213014.3438 188359.2188 165022.2969 129077.1641 222490.4219 232625.6719 244441.2969 264860.4063 220868.0938 201777.1406 381196.875 133819.8594 309101.2188 278016.2813 180530.5 0 205932.8438 187573.8125 178759.2656 209047.5156 212387.0781 119712.6797 176247.0938 213155.8125 176407.0313 137659.7031 220015.0781 265359.4375 113886.6563 148894.8594 185285.625 129311.8281 174369.3594 303579.3438 339704.5 440728.9688 218165.625 229010.75 159066.6406 206943.4219 175420.5625 216559.875 226286.6719 236716.2031 227643.5156 215441.125 153589.5313 104829.125 123435.5703 272424.5938 159139.9844 207968.1719 218906.9688 298198.4063 141906.4531 109277.7422 180246.5625 167847.4688 124446.0625 154952.375 156043.5313 249972.4063 133326.9375 229544.5625 407153.625 262800.7188 180310.7813 130464.4297 129982.1328 262521.25 330028.75 252660.6094 255817.9531 167915.7031 116332.3281 205948.75 302408.75 228542.1563 218108.8125 249739.3906 210416.2656 210491.7656 136454.7969 145554.3906 238063.5938 347101.7188 257320.0313 138140.0469 191936.625 213626.75 143913.4531 153301.3281 160287.75 173413.8281 240984.1094 184426.6875 233850.6406 129525.8125 216245.0469 151323.5625 154756.0313 125202.3906 334378.0938 111962.1953 147571.7031 65274.3828 230529.4063 283424.8125 208859 146367.8281 70701 299553.5625 287392.1563 137715.1406 295065.3125 218157.3906 209381.9844 251905.1719 308684.9063 271716.0313 213249.6094 225560.375 198354.5 145885.75 271756.6563 179206.7188 212901.2344 131165.7344 184474.9375 178339.4531 162946.25 280753.8125 230562.8906 189901.3438 129036.1797 163247.5313 271837.5625 344532.7813 320695.9375 236334.7344 113841.8125 237135.4375 238670.6719 256339.7969 221910.5 160746.4219 214020.3594 143974.3906 163770.5938 125827.8438 210557.0625 362187.625 219387.9063 257129.6719 208634.625 338290.375 366986.2188 209266.8906 168639.7344 179477.4844 387578.5313 269799.25 261594.0469 284007.1563 222433.5 165091.7969 386923.3438 231267.2813 321728.25 237848.0156 187701.6875 185049.7813 215667.0313 281855.5938 256433.3281 224904.7344 213534.6094 237341.6875 333144.4063 157089.8594 151003.0469 83831.8203 124007.9375 227593.3906 178527.9219 200642.4063 237445.9219 216797.9531 262383.5313 148910.1406 218070.6563 139017.1875 179465.5313 182943.4375 320456.2188 77328.7344 230433.4688 276552.1563 226995.0156 411474.375 188871.8594 184495.1094 252932.9688 187520.9219 315357.7188 230379.0938 158348.2188 145735.25 313553.4375 245786.5625 246654.7031 106004.6641 311423.3125 180288.2656 185823.4063 261310.1719 209716.1719 429870.3438 327123.6875 229153.6719 231353.8594 95107.3828 113831.7813 208098.8906 175861.5 209763.7656 0 175598.8281 429323.6875 251506.125 248735.4844 310862.4375 160245.7969 187721.8594 179564.7031 332178.7813 220306.2031 187928.75 320706 321178.25 236563.0781 165686.75 196678.625 231778.625 288874.6563 199851.1563 217964.5313 254603.25 371552.1563 166121.4063 240273.5625 254920.0156 173243.8281 138820.9688 173257.6563 197206.2031 166687.4219 208932.4219 275566.5938 344267.25 167730.375 238736.3438 189730.3281 182296.5313 234975.1563 144404.3125 350208.1875 98055.7344 164496.7656 176150.9531 268703.0938 155996.5313 164946 332004.2813 156160.3594 310557.8125 329045.3438 174789.0313 206023.5781 251198.7656 222099.2656 184676.3438 172509.1563 334114.5 139550.1719 103289.6797 163204.5781 185723.2031 193896 110196.8516 185038.3281 109342.9922 276928.0625 384892.3438 192054.375 166718.2969 223318.6875 219069.7188 206765.625 241560.875 176823.3281 204599.2031 244964.7969 290150.0625 284948.6875 176765.2344 209107.7656 173265.2031 231498.5313 330549.4063 285563.8125 142210.1563 450910.2188 257103.875 153375.4531 273545.9688 252069.9531 214288.25 173971.7813 352967.2813 156201.3594 141128.8906 289179.8125 299122.2188 199559.8438 259131.8594 136422.375 188495.5469 173627.5 237673.7188 150111.4531 284180.375 204842.3594 310744.8125 270879.1875 203795.3907 149249.4531 213689.8438 232063.6719 151726.4688 246892.1406 271252.5938 335890.1563 216281.1875 180953.375 185097.7188 291878.4688 184593.0625 232151.3281 193537.7188 265625.8125 253952.2656 169048.1094 235256.5938 292449.7813 167622.1875 199048.2188 201036.5313 473053.4688 138154.0469 131248.7188 67187.9531 286305.9688 224642.2969 202428.3281 232603.375 218816.9219 192664.5469 287641.5313 196582.2813 152735.1094 122704.3906 260896.1719 202432.5469 209628.1094 187369.6563 160843.875 194004.6094 180436.6094 278309.3438 120077.8359 187368.6719 208620.5938 112658.7891 121974.1172 137259.5781 182364.5156 106601.6563 117714.1797 161757.9688 351232.5 184480.4219 122778.2969 140857.75 146876.9063 314488.0938 162611.4531 210302.3125 123025.0078 172771.5938 359928.3125 232266.125 193345.7031 261794.8594 175314.7656 230967.5156 218517.6719 163173.7031 233370.5781 213283.5 167302.4688 306990.6875 101950.6406 220873.5469 331509.5938 253387.0469 193512.6094 293873.8438 248908.875 274577.3438 316814.5 239850.8906 233924.6875 270811.3125 128747.5625 229549.4375 236396.0625 296446.8125 83362.8516 342477.3125 185290.75 390778.9688 224537.2344 188853.4531 109283.8594 201213.5156 N-acetylneuraminate 242625.4531 518190.375 309541.0938 596403.75 853479.625 277142.3125 298827.5938 865480.3125 237979.4531 241754.6406 265381.4375 247830.8906 413702.0938 412887.7188 211611.6406 303872.0313 380799.0313 336144.8438 373779.7188 409882.0938 326649.6563 646318.8125 325669.375 252938.5313 468226.8125 228393.625 354428.4375 340911.7813 384621.0625 705418.625 264783.5938 397901.25 495940.625 319361.0938 314401.2188 401738.7813 573839.0625 536357.8125 304796.1563 321964.375 411814.0625 362787.5313 329552.4375 253711.1875 343434.1563 255109.5 308593.6563 196636.3281 344798.7813 249099.625 258110.4219 285566.5313 286637.2188 218036.6094 348935.2813 278217.6563 478521.5 332970.0938 213961.1875 297878.5625 333093.5938 313697.625 444505.7813 262793.1875 263953.7188 450988.3125 310344 492750.8125 262602.6563 254689.6406 327188.0938 300398 338307.4063 428006.625 345571.5313 321965.7813 321027.6875 398431.8125 255975.1406 348366.5625 630680.3125 287310.375 97560.0781 358499.7188 447984.5938 1550818.625 293200.375 349584.0938 244059.8125 299221.3438 338352.6875 269231.8125 268956.9375 347934.625 340021.75 348524.1875 361497.9063 342954.25 310836.2188 240260.8438 269459.7188 312865.7813 346559.5 578973.6875 358008.8438 339032.9375 0 303848.4375 395035.9688 285917.3438 347856.5938 329851.9375 346627.1563 229045.5625 311659.6563 263665.8125 338822.5625 250533.3906 276030.9063 406226.2188 476361.8438 309708.5313 451098.625 375664.8438 375712.1563 417121.4688 199669.2969 427660.4688 375223.0938 305075.2188 287577.1563 288979.0626 222326.1094 232922.1563 216878.8906 455721.5 379075.9063 338594.9375 297168.9375 444329.4375 505226.125 286693.8438 295703.5938 287269.4688 507467.9688 304341.4063 299130.0625 478280.1875 291213.4063 398048.7188 329936.25 384913.0625 227384.5469 383827.3125 425553.5625 306446.6563 345985.5938 411877.2188 503058.6563 488486.5938 514724 622230.9375 133799.0313 496496.5 379826.7813 311132.4375 523089.25 360126.4688 297975.0625 366931.9375 315464.5313 314583.8438 282613.5 331952.9375 432134.4375 460698.9375 268039.8438 443041.5625 281484.375 383140.4688 657625.4375 257757.3281 384519.1875 376284.4688 279506.3438 353612.625 455848.8438 328407 291864.1563 418418.5625 315287.2188 300008.0625 353256.75 262013.625 277140.2188 343339.0938 325101.4688 242041.1094 594291.4375 293635.25 481149.8438 335959.4688 546690.5625 248561.7188 321045.5313 1089733.375 307576.8438 841929.125 337281.8125 469799.3125 546553.0625 286416.1875 294073.1563 305895 282087.4063 409594.375 155239.6406 685642.125 191328.8125 165011.625 422094.25 542848.8125 347342.8438 160849.9375 389550.1875 347012.6563 508373.9063 353481.9063 295561.8438 257722.0781 237107.25 320420.5938 272014.5938 310158.8125 363799.375 285015.75 308532.8438 349515.7188 399255.2813 151314.2031 298672.25 268680.9375 393555.875 863825.125 254399.6719 387483.1875 287289.9375 274988.4375 320162.4375 356163.125 395721.9688 316139.0313 355590.0938 202614.8281 443440 376844.2813 424846.4375 441829.8438 316539.625 278981.3438 240785 343370.875 508359.2188 442847.3125 291304.6563 246272.5625 588752.0625 467925.625 257930.9688 347410.6563 313361 167395.7656 284992.8125 286725.9375 392370.8438 249104.5469 429438.875 486048.7188 592567.9375 255677.8906 608734.25 264882.25 397573.3125 321661.625 578763.5 337417.5938 264696.3438 464159.375 50728.3633 555944.8125 215886.7344 374904.0313 538314.9375 282537.9688 468981.6563 304578.7813 454071.1875 429649.7813 265216.625 344775 391851.3438 341300.9688 395874.6563 570684.5625 440225.9375 575325.9375 412477.9375 333999.375 401558.4688 407000.5 524060.5313 287754.0625 290947.25 420854.7188 386999.3125 382838.625 333204.9063 338658.2188 319658.25 289387.9375 500359.8438 281227.6875 248836.1875 502229.625 326595.25 314535.625 411929.8125 398392.2813 399186.7813 354396.6563 238944.5469 421690.7188 249640.2188 316820.3438 376686.75 520480.3125 183555.4219 301274.75 455281.8438 300575.875 260847.4688 308173.1875 423236.4688 402438 327972.2813 397451.8125 327871.3438 275645.75 446118.25 304556.1875 572379.75 309206.9063 391138.0313 386877.7813 452375.8438 344103.9688 302132.5938 297512.4375 299014.4063 421853.5938 250214.625 289247.0313 138945.0156 227872.0313 282969.5625 252933.4844 318258.375 334363.5938 516881.9375 293666.0625 226654.4219 344044.125 436821.1563 247761 447484.7813 213246.6563 416497.5625 250804.7813 260871.125 513639.0313 371422.5625 376759 420351.5938 245612.5469 373741.7188 349726.6875 310474.2813 420147.75 370340.125 336555.375 325012.5 392015.4688 369346.375 331311.9688 67331.0859 362284.9688 461574.9375 310841.5625 458180.5625 487220.9063 317805.0313 405140.5313 301700.3438 347087.9688 319470.625 406054.5625 508825.4063 500827.375 222214.5156 337886 277425.2188 548172.125 310061 288551.625 334626.375 416596.625 459774.9688 402829.7188 341548.1563 582621.5625 395223.1563 283515.9688 354906.2813 312005.125 395514.9688 441253.8438 453436.875 330666.6563 353978.4688 281369.875 525365.0625 391376.875 482390.25 212616.2031 534768.375 391364.4375 308571.6563 491121.4688 20299.9785 292247.3438 441340.9375 58391.4727 434024.5938 510694.9375 427931.4063 438680.0938 244541.6719 349781.5 309228.25 341633.9688 524378.3125 279637.0313 440792.4688 412796 416492.9063 42692.5117 572668.9375 315559.3125 525853.125 352533.9375 394356.4688 442010.4688 273922.8438 412353.6563 454820.8125 310814.9688 436836.625 383709.375 397529.3125 358663.9375 243320.0625 309273.5938 352391.5313 436551.375 276788.4375 433865.625 464020.0782 267337.2813 681532.625 295077.625 407810.5938 472961.3438 447262.5625 364218.7813 226122.125 348233.125 240785 374454.7188 369665.5 308159.8438 479080.25 506689.2188 432750.8125 253782.4844 298217.2813 302525.25 377437.375 514835.5313 239057.4219 389016.9375 202114.625 329150.4375 193058.6094 332089.875 258054.5938 261848.4844 267960.125 318627.4688 238066.1406 343782.5 360115.8125 256657.2813 277425.2813 337702.125 205139.8906 216599.0625 367866.5625 317422.4063 437300.3438 253877.3594 357086.2188 156466.8594 348259.9375 249019.3438 205034.9219 200886.8281 185776.6094 360750.6875 235191.1875 270508.6563 531639.9375 439468.8125 276668.8438 283284.4688 509786.4063 413522.9063 472017.3125 336633.2813 358786.2188 371942.0625 373088.1563 262193.5938 251143.9531 375178.3125 456810.75 546232.375 314829.4375 313724.0938 245984.3281 552639 288930.2188 265976.0313 284555.5313 404797.625 239672.0625 365723.9063 157125.75 428092.6875 358734.875 363530.875 510015.6563 629231 364057.4063 296741.5313 334430.4688 220104.9844 352914.375 690886.3125 312268 378236.2188 242512.5938 407371.3438 436235.4375 335884.5625 292778.875 272210.5313 437072.0313 N-acetylserine 11344393 19118298 11474917 19839000 17465360 13059732 17910520 22922956 12528857 10876989 14217552 11488548 19431994 13938901 10211275 12587898 15143284 10173282 12523598 17484988 12248349 19158796 15887845 9542593 18625902 10536262 13301137 11777005 12014573 21043364 8296891.5 9903704 20390788 14670360 15332644 10845664 24266602 15454945 11404373 12007513 12107520 17536746 9343933 12121817 10066235 8987897 10545586 9952593 9063168 12101587 14490037 11139797 12123753 9216751 12388436 9931851 17684426 15931407 7731957 12390879 11943929 15384643 23353728 9949826 10796713 15264932 10394931 14247100 10969825 16975904 12213355 12660858 15673859 11503056 14158295 16149380 12508801 13393073 14824871 10980178 22491018 11791665 15336277 13693720 13438680 35949764 10598793 15502171 14391685 10800977 12116263 11845991 13112631 11570110 14355311 13562617 15924353 12632179 13336228 12955802 11941401 11784932 11647844 19727846 15730019 11524259 13344978 11108650 11992688 14709866 12659568 12468834 12037065 14709481 11086468 13787533 15485867 10878611 14204901 10636997 18092662 9049787 16588740 14761491 13838019 13389412 7400374.5 17531276 16344656 12157845 12279256 9574995.75 10655711 10675214 8956025 16388214 16916942 12683889 9844875 15000137 16443029 13131407 14886246 8047422.5 17731308 10832194 11517305 14116335 12397332 14220014 14294908 12908553 9085932 9902368 18123892 15032737 15527395 13622028 12658889 11490646 15337085 13562837 6491859 18513306 17182856 14866440 17390006 14478408 19553460 13547718 19580966 11277088 9050460 10417647 15715611 15578122 10348340 13654350 11643887 11260721 18917728 10235263 12015608 13131864 14041646 14153026 12898808 10627630 13195869 11951296 11197358 11194488 12678998 12995647 11320021 13609420 12816303 10988473 14994935 12368763 15534987 9794425 15747739 11164913 11845038 19727448 11530207 20395972 11540325 15642650 17150922 16763477 12861961 11883996 12308882 12679075 12658959 17199372 9971390 9722587 14537534 12508770 12841120 10153623 13752444 14951203 16585449 13740036 11066046 12432489 11555813 11172162 12541757 18782460 7060769 12381682 12095176 9999870 12209840 9337633 17418830 11840616 12606339 24270986 12462561 9265657 12877542 10957330 10484933 14650655 14353641 8397699 10117896 9910269 17284906 11940680 13674665 14224373 13185067 16028841 13237175 18333582 10154728 18246282 10989626 11540644 17891398 12655424 12920079 10711870 17173342 9766580 14145587 17028058 12520087 13051091 17248992 18977380 14366228 11917575 21629668 8982068 13554346 14375131 19033338 15629032 11476369 14135573 12033338 19568418 12815969 13642630 17120904 10710459 12836894 10875393 12469838 14493710 10919246 13334325 15409200 17256814 15278369 19621124 15135416 14644285 15859471 12078007 12260935 15451758 18428914 10890110 11416249 14210677 12090953 14147601 13982444 13196975 18924124 15253253 13114464 14467795 11008938 16713258 16703068 9496739 14839623 15301887 12886731 11889912 13529657 19672512 7808643 14207779 10891531 16138450 7740155 11413796 10940201 10649443 12047210 12725309 12454131 10665848 15369249 16254030 13154337 16278128 16345271 13003021 18990824 10756029 12197962 10026118 14290747 11561367 13257723 11783685 13918807 14688668 13382533 10991774 6433767 9586306 13867483 11033599 12691814 15011905 12093366 13550733 9457026 14309025 14348536 10755102 15697875 10796352 10741176 11663116 8984841 13525304 16473493 12003330 12287642 11531575 9571119 13513522 12930558 16180734 12679150 13905399 10358924 15701964 17673684 16763939 10867182 12135455 14251587 11849064 11648135 16681965 10569783 14472513 16057676 12183393 12844181 13058571 15500422 18574186 8057258 12685109 14350556 17732424 14104996 10981061 13907472 12414503 16843434 17489496 13938599 23032280 9389726 10415179 9115651 12435157 13767238 12521814 14476901 13093473 14146507 11103136 14676207 12212969 11213802 14370226 13338693 14202314 12031848 23396528 11391945 10171507 17399976 13015885 11063661 16006711 17799852 14418145 11881817 14612500 13978460 10854446 15137211 11279994 9619414 16289803 13857528 13960367 17171012 13349045 13936799 15016786 9439048 18105112 11777225 15559402 15326242 10708280 18200594 13402553 12776071 12661774 12548258 12237863 11892446 11677016 12669998 13989397 10592655.5 13672246 11028822 18916514 12716410 13897339 19242190 16713658 9743903 14557420 9427112 12702493 15443709 10752285 17981750 20341548 13014806 10026110 13301285 10082265 12652254 11916242 11732090 14862895 8431654 12102699 7725556 11156723 13801254 12772205 10173282 10436295 10864836 15614250 15271228 13290952 10582750 15621928 8037438 11290845 15361708 11897186 15389407 10744395 19922618 10546283 14569342 13319186 10123593 10873991 10708448 11595508 9015481 13471099 20976212 14212068 13229300 13531221 18350018 18385406 14025202 14087364 13892793 14977241 11390466 16266240 11682733 15167123 15038264 16955488 12153268 10228668 13082321 16514362 16081055 10767843 12878355 15698239 10151981 14928338 9987641 15499313 12405599 12554802 23394034 29418398 14049292 14346544 20545346 5875413 13952382 17657838 16564754 17168652 14620352 13366508 13143182 11223812 12513722 11254319 13296536 orotate 2093998.5 2358706.75 865565.625 2234409 2599831.25 1246227.25 2004772.375 1691015.75 1460117.375 1433798.25 2231862.5 1103689.875 1431426.25 1586451.25 688611.1875 1545441 2816348.75 1638534.25 1609516.875 1508563.25 1036420.938 2228310.25 1481959.875 866447.5 3254308.25 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2296509.25 1043342.813 1665864 1551212.75 2382269.75 1137113.875 1855953.5 1614728.375 2582000.5 1029363 1109410.25 1240294 1318673.625 1615300.25 1218007.75 2440180 2221437.75 1973269.25 1183930.875 1944228.5 1103373.25 1931692.625 1572749.25 1507812.875 2001891 1520746.25 1556087.125 1307552.5 1304450.625 1404536 1616512.875 1044406.063 2194726.25 4256483.5 2123916.5 2188218.5 1220425.375 2198272.5 1025617.75 1395527.375 1857785.625 1443409.375 1916132.375 1045273.688 1680368.25 1482732.625 1741550.625 2681029.75 1531784.125 2117579.5 1553456.125 2197214 2479398.5 1183062.5 1315355 1444045.625 3401039.5 1456018.125 1889533.625 2184499.5 2515979 1594062.25 2441865.25 2128252.5 861904.1875 1976858.625 1570807.75 1418079.5 1614301.375 2029811.125 2528462.25 1467120.25 1207293.25 1417053.375 1877224.75 1914627.25 1293084.75 1584881.5 2059264.875 1874556.875 4323429.5 2263674 2635132 1139240.875 3613240 1677941.625 1596002.625 1838712 920800.625 2768175.25 2852645.25 2192329.25 1979245.5 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9531196 13474964 7623256 6137135.5 6115711 6222200.5 11756712 8238154.5 4665790.5 7307470.5 12896753 4454944.5 4847376 5706183.5 5786686.5 5287155.5 5465817.5 8725514 5247730.5 6308397.5 7699703 12049279 6424083 12088214 6634617.5 7102895.5 7403456 8384356 7658358.5 11133503 11218788 8816971 8153274.5 6562427.5 9295635 4893706.5 5703344.5 5734404 6654558 7983383 11147290 7792042.5 6058043.5 6490793.5 6508738.5 6105077 16221396 7975660.5 13827217 8591614 3233304.25 8050460 5073503 6426513 7845293.5 8337794 5506247 5709671 5518366.5 5740384.5 4752094.5 12443014 4948618.5 6224994.5 5120245.5 8830882 4374353 8748959 8224788.5 5753043.5 9246850 10637812 7420910.5 9678254 7325058 5455666.5 8116680 12320215 10339120 8131415.5 7053479.5 7625523.5 7698122 8247825.5 7393606.5 6018532 6050562 xylose 1198463 0 0 762136.9375 0 2024689.375 142241.1406 550829.1875 0 276979.9688 1074884.25 355643.9688 399678.125 144294.2188 398346.125 3988095.75 842959.6875 0 0 84497.7656 0 0 824570.3125 0 236366.5313 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413995.3438 0 399725.0938 438755.2188 0 591689.125 234013.7344 514785 0 1073161.875 181363.0625 819103.1875 1705765.625 0 2332495.75 0 259915.5781 109254.0703 0 403345.5 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention Index MASS 1-linoleoyl-GPA (18:2) 1441 433.2361 1-oleoyl-GPA (18:1) 1433 435.2517 2-hydroxybutyrate/2-hydroxyisobutyrate 1258 103.0401 2-isopropylmalate 2605 175.0612 2,3-dihydroxyisovalerate 1050 133.0506 3-hydroxy-2-ethylpropionate 1443.3 117.0557 3-hydroxy-3-methylglutarate 2850 161.0456 3-hydroxybutyrate (BHBA) 1444 103.0401 3-hydroxyisobutyrate 1619 103.0401 3-hydroxysebacate 2411 217.1081 3-methylglutaconate 2700 99.0452 4-hydroxy-2-oxoglutaric acid 3073 161.0092 allantoin 1672 157.0367 alpha-hydroxyisovalerate 1052 117.0557 alpha-ketobutyrate 940 101.0244 alpha-ketoglutaramate 1916 144.0302 alpha-ketoglutarate 2700 145.0143 arabinose 1804.5 195.051 arabitol/xylitol 1932.4 151.0612 arabonate/xylonate 2700 165.0405 dihydroorotate 1910 157.0255 erythritol 1491 167.0561 erythronate 2186 135.0299 ethylmalonate 2785 131.035 fructose 2065 225.0616 fumarate 3084 115.0037 galactonate 3085 195.051 gentisate 905 153.0193 gluconate 2922 195.051 glucose 2342 179.0561 glucuronate 3233.3 193.0354 glutarate (C5-DC) 2900 131.035 glycerate 2070.4 105.0193 glycerophosphoglycerol 2430 245.0432 glycerophosphorylcholine (GPC) 3003.1 302.101 glycolate (hydroxyacetate) 1790.4 159.0107 guanidinoacetate 2884 116.0466 gulonate 2750 195.051 heptenedioate (C7:1-DC) 2816 157.0506 isocitric lactone 2970 173.0092 lactate 1468.8 89.0244 maleate 2640 115.0037 mannitol/sorbitol 2320 181.0718 mannose 2200 225.0616 methylsuccinate 2800 131.035 myo-inositol 3506.3 225.0616 N-acetylalanine 1564.8 130.051 N-acetylglutamine 2140 187.0724 N-acetylneuraminate 3072.6 308.0987 N-acetylserine 2000 146.0459 orotate 1638.1 155.0098 orotidine 2250 287.0521 quinate 2432.9 191.0561 ribitol 1789.6 151.0612 ribonate 2425 165.0405 ribulonate/xylulonate 2350 165.0405 salicylate 802 137.0242 succinimide 2155 116.0353 threonate 2384 135.0299 trans-urocanate 1882.5 137.0357 uracil 1089.7 111.02 xanthine 2023 151.0262 xylose 1727 195.051 METABOLITES_END #END