#METABOLOMICS WORKBENCH daniela_rago_20190710_064201 DATATRACK_ID:1762 STUDY_ID:ST001212 ANALYSIS_ID:AN002045 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 - 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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 Reversed phase CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters Acquity BEH C18 (100 x 2mm, 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 POSITIVE 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:MS_RESULTS_FILE ST001212_AN002045_Results.txt UNITS:peak area Has m/z:No Has RT:No RT units:No RT data #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 (N(1) + N(8))-acetylspermidine 1546109.375 1956910.125 2246387.5 1450238.875 1620475.625 1583336.125 828196.3125 1597080.875 1051202.625 1346987.375 1732252.875 1358410 1086277.625 1006786.563 1655227.75 1030205 1514790.75 1031137.625 1467697.75 1910344.75 999011.5625 1313555.25 1188038.25 1227655.5 719948.375 1164309.5 1337675.25 1787685.125 800813 2476370.75 664734.75 1633483.125 1689364.5 1556395.125 771665.375 890530.125 2082585.625 1229629 1206272 1820345.875 1561653.75 2512932.25 1154132 881693.9375 759928.4375 1029157.25 575808.625 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772045568 596443776 684635264 691065536 499920608 772566848 601386112 673654784 690846528 736272896 724164480 705169088 864145408 567484800 575718272 598268416 703498304 688162368 790381568 649395392 626298560 612590080 781915904 637563648 706531392 677349120 599823680 645074816 557014592 715562816 647453248 728450624 846342720 739456192 765895424 650836096 689189952 903598848 671234688 774606848 647401728 505818848 837726528 554580800 711419008 783397248 755237312 668531264 738778176 667358656 604707648 716849792 645649728 797610240 758486848 772849984 843219520 747264000 715602112 663188608 771482432 674513216 859036864 713132992 630896064 943134080 654196992 830172736 862276032 541781120 781654080 651967680 720286144 763112960 957556544 691943552 703495296 690591104 731668800 676327168 669689664 852298176 748246656 824018880 699000256 539584064 705131776 615335616 665797120 591099584 566970048 716995968 682866816 607915968 744691328 664395520 712211456 706116992 618083584 742239232 676497216 808932864 815347072 836279296 775391104 643601152 700865664 538258240 724179776 617767808 719017280 653478464 685929216 613158784 720169664 718951936 645512064 734390592 671772544 870368832 632017984 664010240 602909248 742666816 697711104 854011136 774040576 852757184 588333568 669393856 635915456 697635072 613727360 635778944 735606208 618670400 698157952 689945152 661503040 664381504 609952128 608132288 754979584 623950144 786137536 773486912 664496576 870663360 518578208 546717824 568425984 573967040 762348672 549132800 561342272 598830976 668691904 704374464 618165312 652625600 580569984 658612160 516105728 618680320 517838336 684244224 764319104 568751744 659837120 594971264 608684736 592303232 772416832 524083520 590159744 746284928 836137152 679771840 834486656 596821376 1027563328 746650624 773323136 897031872 809986816 473035968 836860416 603524992 721381888 616311680 825157312 698520832 791697536 730538176 702098496 588863808 734600512 glutarylcarnitine (C5-DC) 385343.4375 345181.1563 388850.5313 572053 559345.375 440071.1563 348090.375 99995.4453 279504.9375 360209.3125 505107.7813 267423.5 192272.5156 217044.2344 166875.8438 143437.7031 419520.9063 0 134044.0938 523558.8125 166579.8125 261729.3906 350258.8438 196170.4063 167101.6875 217507.8438 268422.1875 327578.1875 128806.8125 547977.5 53319.207 217234.3281 337744.875 108779.9922 138244.5469 116018.6875 295571.875 185662.1406 102868.3906 252724.1563 279266.625 148937.9844 244256.4844 203995.1094 115692.5703 212859.0625 264302 312285.6563 177684.1719 454712.3125 285507.6875 332477.6563 428775.4063 181556.3281 126383.3828 527363.75 365793 210480.7813 231664.0938 145834.5469 312071.8125 242992.6875 290399.7813 157080.3906 203189.2031 341808.8125 259959.4375 283493.6563 199966.9688 345496.875 681778.5 254770.4375 249370.7188 423773.6563 140541.0781 150894.8438 205260.8281 223893.3906 230137.7344 217402.4688 215086.1563 91195.8672 229601.6094 208337.6563 262509.25 140101.2656 234984.25 139179.6563 386657.3125 205735.1094 337212 283368.3125 189592.9531 344936.1563 311076.875 340729.7188 203859.1719 230212.1875 209898.9219 92842.2969 193826.125 176931.9219 128924.3125 167038.2813 215876.1875 323939.1563 251352.8281 282308.2813 242347.7188 182354.1406 271141.875 297337.7188 236706.1406 381456.2188 191799.4375 127946.7344 268233.75 154729.7969 220683.5938 273156.5 156053.2656 397407.125 146646.9375 275552.7813 378433.5313 256232.4375 405764.6875 362922.5625 264404.125 131625.4531 255110.3594 221836.6641 61075.7891 227669.8594 179521.7344 416614.7188 149139.5469 129034.0078 255383.7344 480152.3125 250797.9375 194882.2344 283104.1875 239857.0938 292176 179440.4531 135487.7344 256533.2656 277896.3438 243229.7031 221771.2188 237385.2188 82602.3438 226952.0938 249883.7344 180194.75 273449.4063 315443.8125 196004.9688 196626.2656 170647.0625 298389.9688 375652 152367.0625 253572.5781 317252.4375 338897.125 421140.625 239907.6406 163191.25 240059.375 204672.7188 163663.2656 240366.7344 139286.8906 413163.7188 198517.3125 242309.4688 73715.8438 172352.9531 174316.8594 145678.0625 275158.9688 245034.1094 221607.2031 247738.4844 272863.5938 113798.9766 309971.0625 213491.2813 246838.0781 252663.9688 319232.0938 292452.6563 205951.8281 218582.9375 270490.1875 246379.4531 244518.5625 335797.1563 334809.5 231469.2031 271801.25 213919.1563 241762.9844 0 355895.6875 269821.9063 252700.2969 218507.0313 338336.8125 221518.9063 194154.1094 84327.5781 237724.4375 235191.9688 114080.3828 355417.0313 253387.1563 225417.7188 126496.0859 202248.2031 90653.3828 243187.2813 267517.9375 211921.3906 237954.7188 528764.5625 255348.0938 222333.2656 220363.0156 182614.9375 97600.7969 241890.2188 177697.8281 269585.25 211530.6406 132510.0469 346376.1875 195204.3594 293163.125 188010.7344 0 193079.3125 206766.7031 280195.5938 397363.4063 136041.2969 292007.625 193280.5313 243542.6719 80000.8281 235267.5781 322351.8438 171380 79160.9063 273325.2188 109236.1953 123416.0391 400668.4688 284769.3125 462250.1563 371321.0625 241546.6406 171415.2344 375262.1875 219115.6406 452490.3438 467009.125 113074.2578 276350.7813 386469.875 424626.7188 455434.8125 377389.4688 248032.0625 462139.75 168402.6094 315459.1875 256238.9375 222265.5 230071.7031 338348.6875 429692.0625 563711 301390.4063 283573.5625 307532.375 226116.4531 182238.9219 552535.0625 177416.8281 254943.5313 290912.8125 292359.625 304510.0625 189265.4688 207056.3594 89452.2813 403103.75 240040.4531 506677.3125 236179.7031 352552.5 478029.0313 179185.4688 180978.8125 178021.0781 258487.1875 466895.6563 382747.0313 191705.8594 368130.5313 377965.2188 161260.2813 109034.8438 230025.8281 260711.9063 238471.4063 212031.7344 552796.8125 345061.625 208066.4375 280943.4063 210037.8438 129572.3828 105250.0391 266948.7813 224918.8281 311552.4375 406583.8438 231917.5313 447106.4375 248340.0938 0 151217.7813 148749.9219 185660.8281 246898.4844 146870.2188 179041.0781 296449.375 169828.3125 349458.9375 203729.9219 177711.2656 322451.25 296510.8125 240162 191060.8594 434174.25 232516.4688 275764.9375 352304.125 179276.4688 266097 149172.6719 285077.9688 281471.2188 258541.4688 467071.0313 389527.0625 198813.1719 250839.0313 512029.9375 296852.25 312691.5313 384550.5313 175964 264878.0938 136809.8906 222280.2813 162795.75 401351.8438 191629.6094 254007.9844 543239.1875 108568.75 144980.6406 242756.1719 270947.0938 228974.6563 186174.9219 149067.8125 485867.5625 319199.9688 273564.1563 200033.75 153011.0938 0 272772.3125 263860.6563 443697.7813 312768.5938 323063.4063 310186.2813 392446.3125 153871.4219 311330.1563 223470.375 152437.2969 209376.2344 197217.625 356933.875 442443.9688 654236.5 206172.9844 508717.8438 140587.5469 380746.0625 149408.7969 143884.625 194861.8125 473856.3125 132186.2344 246827.875 400772.8125 232529.5 232945.875 170395.2813 283328.5 312473 197425.8125 360001.5625 205797.0938 143361.25 223507.5781 328102.8125 285828.2188 95924.1563 272386.25 269771.4375 254645.5 269522.5938 120604.5938 349960.1875 220433.1719 310235.3438 313255.9063 0 247410.9844 278957.5313 135807.8281 275634.7188 413909.9063 192763.1875 172193.125 311652.3125 197637.3125 214540.3594 313269.8438 293871.1563 132050.9688 201519.4688 127269.6563 249743.9375 169458.1875 189255 409540.25 0 428284.25 234643.4219 311797.1875 331243.625 367997.0938 191176.5625 216837.6719 263518.7813 204489.0313 242288.0313 294924 447324.8438 206866.6719 167106.4063 346343.25 123452.5859 408071.7501 152826.0156 249379.0469 236137.9063 271580.2188 133744.3906 174149.5156 172726.6563 139366.4219 146229.1563 237277.3594 317155.0313 354182.4063 344809.9375 406590.0625 310818 390759.5 119940.3594 228041.8438 284395.8125 102102.5625 188534.2344 543657.8125 204935.2656 177924.5469 275715.0625 339255.8438 244817.2969 129648.8281 134839.5313 177976.0469 225207.2813 245315.0938 270678.2813 258807.7188 189641.5156 205304.625 158999.0156 571115.875 374564.125 268779.1563 305783.7813 261544.5313 241153.2813 320643.8125 183309.7969 160585.2031 143379.2656 194352.2344 498757.4063 349365.75 269100.8125 244906.4844 360741.125 221867.5469 239554.875 228711.2969 122799.3672 168932.1875 462866.7813 156528.6094 176427.1406 376393.7813 334682.9688 247529.5938 232734.9688 333362.4688 220506.2969 193758.1563 244709.5781 225363.2031 257084.5938 442994.0313 310773.1563 375444.5313 266957.8125 268863.3438 215596.0938 224865.6563 227705.625 383722.75 163269.1875 166616.0781 203180.2813 418911.5313 216024.0938 267011.5313 249621.4531 428768.3125 0 342988.625 158333.5781 209476.6563 326366.5 256046.2188 385540.0625 208745.6094 208680.375 214285.1875 244782.75 446856.5938 glycerol 3-phosphate 136864.4688 117390.1641 180039.5625 0 0 106334.4688 140736.875 60209.5273 48897.2031 115491.7578 150337.7656 267086.2813 160553.7188 133971.5625 88150.2344 166123.6563 145433.6094 102921.6797 0 116440.4688 132466.3125 127582.8672 119909.2422 148125.2188 0 170462.6563 126219.3672 101220 99116.0781 151474.1563 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2309645.5 4863847 5062391.5 5053974 1905411.375 8402482 5576877.5 6676899.5 2938388.5 3060986.5 4491018.5 3563975 4258312 3207369.75 4173793.25 3912170 2844927.5 4709447.5 2774674 3855890.25 6123189 4727846 3598422 2921007.5 5953784.5 4936552 9384280 3966884.25 5911287.5 5018486 5257497.5 4373845.5 4283414 3993558.25 6592436 4274548 5891309.5 4856484.5 4234534 4993119.5 4773684.5 2667815.25 4076573.75 4843533 5067798.5 1358508.875 5758519 2309260.75 4636213 5877145 4911719.5 3576419 2691783.5 2852130.75 2547376.25 3714703 8831015 methyl glucopyranoside (alpha + beta) 476370.5938 503600.5313 113036.1641 1227456.375 557038.0625 2088775.625 59895.7344 531527.75 121592.9688 92157.5625 183555.0938 145774.5156 348594 51016.2773 2072138.625 869576.6875 1381831.5 120062.0078 274523.2813 0 126783.6641 154601.8594 1183622.375 515999.5625 241265.625 210369.3281 374696.0625 238330.7969 51007.7578 473611.25 368369.7813 115392.5781 536683.875 134023.0938 566482.125 70743.2734 201429.7344 120400.7109 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152840.6563 137472.4219 127072.5078 0 1525869.25 0 434784.2813 139975.5313 219584.1406 295630.5 1037518.063 52762.0508 170600.6875 353794.9688 68984.25 109249.5938 295439.3438 673633.9375 684884.125 749268.9375 241236.9375 226313.3281 80765.8203 227136.8438 964670.25 260031.1875 1242205.375 166781.5625 70674.4531 1668263.625 55310.8359 1680885.125 279592.3125 0 171727.4688 0 212720.2344 230231.5781 31188.2266 353777.1875 616814.625 544948 1560784.25 66777.9063 150263.125 6232104 441038.8438 620182.5625 555914.4375 324427.4063 157669.6719 902205.1875 191629.3906 1093559.375 283570.625 0 576365.625 288730.6563 6905079 189375.0469 248218.7969 2439496.5 275721.3985 163621.0469 286883.4063 106484.7813 364702.5625 248256.3594 153720.125 853324.5625 75850.2031 189486.1094 366205.25 226977.3906 0 362336.6875 502537.1563 138388.8594 330286.0625 545652 259367.4531 93418.9531 865012.5 120172.1484 2292615.5 1262364.75 268717.7813 201464.9063 217117 122787.5625 1020561.313 324628 1822082.25 117156.2344 195965.4063 225385.5625 481799.8125 784933.625 41190.3281 202161.375 1068599.125 91122.1406 135967.1719 356859.5938 278342.1563 515973.1563 540412.5 116419.4219 142223.7813 735916.75 638405 467541.4063 128410.6953 209347.875 0 362670.375 0 317122.5625 347503.4375 280805.7188 210646.5938 529517.5 823634.0625 214784.4063 635000.3125 1246141.125 54145.1875 0 747784.5 61647.2188 284204.25 409424.9688 212317.1406 132897.2031 281948.7188 638592.375 2622136 0 319109.4063 161177.7813 706009.5 534772 3221529.5 177339.0313 384437.375 798513.25 1029025 0 977020.5625 87382.9063 1918834.125 307672.6563 1958755.375 488748.2188 544420.8125 1052360.875 178814.1406 439164.6875 200591.875 0 69711.2656 153154.1563 771829.3125 N-acetyl-aspartyl-glutamate (NAAG) 226689.25 525716 379448.3438 320792.6563 271353.5313 268706.2188 306784.625 438442.5313 69258.2109 307414.0313 245318.7656 223989.125 465011.75 187075.2813 244496.6563 156505.0313 320854.8125 174654.9063 473358.8125 410912.4688 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218186.6875 218292.1719 233863.6094 205582.8125 271142.5938 209231.3125 203512.0781 658463.6875 216433 274059.5625 196957.0625 378262.4688 184659.3125 326857.4688 377347.0625 306633.5 310748.8438 332540.875 123960.7109 171563.1094 210046.8438 233697.0156 342707.5313 266133.8125 225013.7813 133395.4531 138699.75 341912.2188 404329.0625 182502.2969 131258.7813 169679.5781 197650.2813 240051.7031 197579.8594 141629.4844 349512.0625 85204.8203 129789.3359 265872.7188 132581.4688 257716.4063 246533.2188 147288.6719 159730.3438 125004.7656 169334.8438 432754.8125 400227.6875 239818.9063 543392.125 335856.75 348542.2813 334246.3438 186754.375 219988.0938 208479.6563 228655.2656 192804.5625 324834.9375 302031.3438 205352.9688 191512.3438 281881.5938 185141.9531 0 407482.8125 168289.3281 121434.4922 257292.0625 441108.0625 292550.8438 348582.2188 283172.1563 474981.5 387949.8125 196101.2344 81700.3828 220070.8438 184487 335907.1563 220504.9844 219036.6875 218264.7188 279485.875 479061.6875 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268742.4688 353207.0313 272560.3438 335477.3125 161629.75 258352.2656 170958.8281 346135.25 268483.9063 508203.3438 201674.3594 227907.0469 285846.0313 448008.0313 275361.7188 184487 159942.3594 325892.3125 290905.8125 94822.35545 264436.6563 305188.1875 367909.0938 304445.875 322942.0625 94739.6484 213511.1406 226872.3281 83659.9219 150941.3438 300930.7813 266919.0313 361581.1875 194183.7656 498357.6563 226756.7813 222768.8438 321947.9063 300280.0625 239928.1719 387958.7188 177894.5469 205378.8594 185220.4531 301629.1563 74618.5234 252657.0156 128974.0078 197849.6406 232530.8594 450089.25 205779.625 203147.1406 256717.8438 449010.9375 155928.4844 281976.9063 252137.5938 393946.2188 218437.9531 396617.3438 115681.1875 254141.4375 284661 247470.7188 378442.1875 401837.4375 217572.7188 156119.3594 313071.625 221264.9844 234241.4844 226661.0156 109645.3047 263070.2813 364064.6563 292770.3438 310255.75 246776.6094 241895.9688 269171.9688 260595.3906 252442.6094 148681.1406 121831.6484 241716.4844 419423.2188 177970.4688 808215.3125 267824.3125 208884.7656 210139.1563 144130.0625 492130.6563 184487 282673.375 271964.0625 270490 322662.5938 150989.8438 209274.375 294289.5938 253793.2656 312158.0938 179256.6563 128401.3672 313229.4375 162206.7344 217628.3438 216969.7969 369402.5 455241.7188 232998.2344 355973.875 294802.4375 408570.125 197306.1563 104811.7109 191878.6719 182498.2188 N-acetyl-isoputreanine 1966692.375 2927276.5 3978018 3008440.25 2279414 6497761 1803857 2435074.75 1927394.875 2399131.25 2072776.25 1921326.375 2493524.75 1703475.375 1581730.25 1379101 2687129.25 1821184 1226397.5 2857364.5 1599259.625 2091120.5 3729070.5 1071048.5 2551638 1710914.875 2624496.25 2192521.75 1316363.875 4185129.75 1260549.125 2254957.25 3368640.75 2716326.25 2365529.75 1402991.75 2540802.25 2095055.875 1803711 2435088 2055998.5 2773632 2294453.25 1883402.375 1026034.125 1391907.875 1181371.625 741280.0625 2136553.5 1760954.25 1956449.75 2131917.5 1807583.375 1281856 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1072596.625 2811327.25 2265033.75 1468552.875 1912659.125 1560081.25 1501306.875 2980483.75 2588892.5 3500553 3485088 3121493.5 2051877.375 3057013 1301906.5 2368661 1848919.375 2342841 1037303.688 1946376.375 3431439.25 2900504.5 2457583 2158996.5 661138.625 1538516.25 2936259.75 1146870.5 2003471.75 2162381.25 2279851 1863525 1369528.25 2419875.5 2465403.25 2744650.75 2899550.75 1750737 1172235.75 1946214.125 921928.125 2068097.5 3766905.75 1627731 1384849.5 2877060 1314221.875 2211818.75 1627404.25 2166524.25 1306747 3186462 1285441.5 2665292 3476212.75 2463680.25 1994231 1774701.875 1323507.875 1555892.875 1423360.625 1966424.875 1062229.125 1787871.125 2543899 1957178.125 2325978 2445790 1986478.75 3239111.25 1115173.125 1433132.5 1483913.75 2061998 2355166 3801222.75 1177845 1685042.25 793154.0625 3555909.5 2341370 2356323.5 1202345 1978443.5 1719224.25 2930105.75 2001893 1536885.25 1222336.625 2245441.25 2303202.75 1536425.625 1800801.5 1728916.25 1238839.625 1899860.625 1909462 1842064 1137135.625 4171390 2137683.25 1768002.375 1762891.375 1339861 1438258 3036076.25 3243696.75 2330816.75 827099.1875 1972716.75 2388551.25 1242035.375 2010274.25 2107333.25 1888459.5 2592577.25 2305079 1170473.25 2381948 1796973 4003357 2107324.75 1657281.375 4110458.75 1501000.625 2200543.25 2187517.75 1297526.125 1020021.063 2345263 2046478.875 1601460.125 2040996.375 2249069.5 1987410.25 1325489.25 1617961 2340875.5 2447746.375 1767093.75 3389649.25 2211923.25 3825754.75 1491396.25 2164984.25 2800106 2464241.75 2469855.25 1203267.75 1981426 1843720.875 1446840 2337949 2837584.75 2576102.5 1377388.375 1955581.625 1667587.5 3095138.75 2504951.75 2832331.75 1959828.75 809746.25 1813916.125 1273741.25 1766207.625 2102903 1757589.5 1505903.875 1674671.5 999619.6875 2407990.25 2543864.5 1338353.75 1880657 2835923 1126194 1658666.125 2551985 1032686.063 1840554.875 1416947.875 3618197.25 938876.125 1577018 2562320.5 3169852.5 2187728.75 1706884.125 938210.1875 1278550.5 1916896.375 1926925.25 2157580 2474458 1567794 3590065.75 1994568.5 3049253.5 1574128.625 2967504.5 1557115 1845220.75 1573131.25 2458278.75 1562184.25 2095967.125 2433717.5 1686579.375 2557662.5 2021479.625 2539873.25 3605216 3511233 1814446.875 2780978.5 2834961.5 3023936 3142498.75 2429090 2400041.25 2087010.5 3883908.5 4377170 1526975 2695328.5 4324363.5 1043929.625 3996832.5 2165547.25 2784966.75 3373188.25 2962562 2545426.5 1280331.75 2204214.75 1500076.25 924796 2214712.25 N-acetylarginine 420407.1563 487030.75 554260.6875 467748.5 523711.625 716119.875 707943 425555 342434.75 260164.5781 468638.1563 837421.8125 419637.2813 377607.2813 427825.375 214166.9688 313535.5 618837 254566.2813 894550.8125 463868.9063 624325 508751.7188 181258.25 368888.4063 325134.125 237118.5469 387435.6563 263043.1563 510624.0625 270747.375 576394.5625 994539.3125 390330.5 396756.4688 126491.6563 652605.5 248657.4375 425203.1563 445725.75 425657.1563 638118.9375 456677.7188 463401.9063 348439.4375 250745.4063 284529.0625 663833.0625 247338.3438 867152.375 448896.6875 365655.125 416704.5938 485575.1563 556296.4375 972519.4375 572107.0625 361897.3438 203866.0781 315227.25 343822.5313 932598.1875 492942.5 731449.3125 368766.8125 258688.7344 433820.1563 366132.3125 443638.0938 444090.5 394890.5625 352707.4063 544556.75 272951.8438 737567.875 153286.0625 721406.3125 492104.125 363924.5625 337542.3438 393369.6875 610666.625 280981.6563 571246.375 450939.6875 348183.25 290583.625 708287.125 417595.5625 290343.3438 307273.6563 413838.875 490011.2188 339079.6563 763613.125 516592.7188 518004.5938 293418.375 391686.0625 327150.2188 305652.375 233280.2188 346330.4375 555617.5 535514.6875 381437.2813 422899.4063 742416.5 438085.1875 266704.125 363849.0313 471726.4063 295198.7188 388791.4063 494653.4063 562290.4375 1104317 549155.3125 639507.9375 320316.4688 247754.0313 1230761.75 447134.7188 688522.375 378489.75 418388.5 363737.0625 175925.2656 501810.9375 491894.3438 639315.8125 47477.48045 568065.0625 530953.9375 624433.5 380741.5938 592636.3125 386339.9063 312257.4688 690001.0625 342931.9063 425580.875 610587.125 425907.5313 640609.75 838895.0625 339053.8125 569708.625 559016.8125 497977.3125 296744.6563 791745.875 365265.5625 438293.6875 649049.5625 266097.5 489789.875 370296.1875 263507.1875 257822.7969 369032.4375 527166.875 191413.3281 278260.9063 413989.5625 228400.5938 395966.0625 697352.875 477177.9063 290002.9688 383434.0938 405022 497281.5 409736.4688 404630.6563 404541.375 671421.8125 500016.75 518467.1875 257092.4063 428058.7188 237464.75 363502.6563 355568.7188 469730.0313 532122.5625 769530.8125 645197.75 540573.625 293608.4063 518408.8125 315808.8438 320084.25 590921.6875 676041.625 409712.125 507576.9688 379057.5313 425374.4688 366983.5625 349638.4688 319048.1563 531466.5 251265.3125 265841 886486.75 218137.0156 254414.4375 405589.125 521315.5 525448 398895.8125 784457.5625 401374.5313 323667.625 470021.7813 511823.4375 486655.9063 759559.625 709426.4375 442686.5938 424198.9688 312781.75 679043.25 243259.1719 482815.3438 564184.75 705255.0625 276279.9688 390251.8438 512108.5938 253903.8438 105926.1016 318425.875 198277.9219 671133.25 425555 425906.875 446678.9688 664836.0625 425928.7188 236067.1875 352396.75 576857.5625 398678.7188 364685.7188 548318.9375 357642.7188 575866.5625 285611.3125 337401.625 0 896220.5625 485868.4688 278804.5 347300.9375 370989.4688 578547.1875 601448.5 488432.8438 447197.2813 488269.5 436477.8125 1133410.625 364077.125 673307.3125 560885.1875 717536.625 557359.8125 394694.5938 472141.2813 877417.75 724728.0625 624833.5 546662.5625 554651.9375 727882.5625 624869.4375 942973.125 1048161.375 495232.5625 311890.2188 345979.0938 582160.4375 680969.8125 432023.8438 566946.6875 256275.0469 271896.0313 279926.0938 425812.875 421161.7188 320786.25 308590.6875 335071.75 320067.5625 547667.0625 499781.8125 580788.125 284497.7813 510025.6563 778693.875 284645.3438 290797.1563 874060.6875 279827.7813 365896.3125 884928.8125 421494.6875 642771.1875 451754.0938 293919.8125 776507.125 615569.875 396289.6875 527321.625 333582.0625 452182.625 281871.3125 269649.1563 600098.875 391474 364117.7813 429201.9375 430888.625 326908.4063 0 269253.6563 414555.5 1068616.25 603883.9375 456651.5 345371.5625 280726.9688 456559.2188 640566.25 146689.5156 327517.8125 347181.6563 561287.75 784913.625 634727.625 269255.875 225117.3125 508423.0938 708535.625 380519.5625 843092.9375 262750 596250.625 358113.7188 553969.3125 469349.6563 681948.8125 214259.4844 589164.75 617744.25 639783.0625 948561.8125 332418.5 709354.1875 208414.1094 280152.625 258033.5781 863548.5 390589.1563 696661.1875 446559.1563 193086.0781 1452605.125 543694.125 739445.875 742381.5625 336770.2188 565207.375 461512.1563 413136.6875 302919.6563 363283.3125 376312.75 589414.0625 342105.25 302823.125 469109.375 522924.25 436858.125 415342.8125 304736.9063 254306 487047.1875 601338.3125 396801.375 449470.0313 274251.75 395587.0938 522574.9688 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325000.125 320046.0313 464427.5625 458936.375 347530.2813 419590.5 N-acetylglucosamine/N-acetylgalactosamine 1036439.375 1369794.25 1005322 847162.8125 1140861.875 1067750.625 881137 1141073.625 784615.6875 888372.75 1160170.125 1292298.75 1446348.125 2471489.25 815737.3125 1111086.125 931844.8125 666432.1875 876328.375 915086 923023 1267429 973939.9375 770060 2048022.625 1966095.25 980014.3125 1092146.625 537637.3125 1450898.125 640790.875 1068036.75 1693428.25 1024312.313 686908.75 1238653.125 912824.25 1264700.375 1316529.25 1042830.313 1107928.75 1375400.625 1090540.5 1084368.875 852205.1875 558369.5 876341.4375 722425.9375 964349.125 1233118.375 1104087.75 807327.125 1845411.875 975390.0625 968723.3125 661490.25 1133398 1372580.25 772163.125 780831.8125 1191260.625 1291555.625 3441972.75 902416.1875 918870.375 1092847.375 1139079.75 1083262.5 811885.5 645673 803709.3125 795627.75 859798.4375 1005687.5 1157749.5 1559209.625 1054129.625 1157808 986334.625 998058.5 1086933.5 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1020390.5 1112680.875 1031462.188 1328350.875 1266685 793314.25 1095487.875 1010514.938 2454439.5 787457.9375 1261489.25 1042781.188 1354106.5 847241.6875 1386268.375 840916.75 1191779.125 803816.75 1339811.625 751869.5 837243.6875 808359.1875 1220019.75 1067367.125 1078971 1171813.375 815248.4375 1194600.375 796290.1875 944556.0625 1199460 1134632 981674.5625 850488.375 969342.25 1255811.125 1196880 1289783.625 839573.25 1140463.375 1224886.875 682733.1875 1414778 1197345.125 1472890.75 1715318.125 1151607.125 565713.125 1143540.5 976267.3125 1266982.125 788699.625 552927.8125 1649206.25 1243026 1004065.125 951792.25 1364519.5 1173419.25 1226241.375 948001.875 1009569.25 1118086.875 1784528.5 956636.9375 1032410.25 1021733.688 914504.75 1306659.25 971695.25 1355081.875 1138969 1784022.125 677712.4375 1201844.5 1061165.125 1158381.875 1225994.875 1051121.625 1465096 595272.5 955198 1105988.25 1350248.75 1426492.125 2060115.625 1545607.625 998989.375 1319466.125 1093468.75 1399619.5 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148831760 114803048 73432560 73736016 78936800 89819888 106036896 79320456 54893732 129885688 85523872 122911720 87298728 67232576 90804368 79441016 86727528 103832944 119818560 78021136 83120568 118419712 84462464 81373008 95436608 118767560 67562248 81023248 127335984 115504472 121153392 97707552 77272568 94133808 55728012 134269712 95109232 100318768 101794344 81743720 72128224 104606528 118790848 105884400 118088560 92061072 115478568 84588040 79507064 103539880 75224376 138606704 107944784 82315624 116453984 61362556 83775176 66800468 98476200 103729240 97276128 78283528 101586768 80731112 65767212 46018316 97905856 95015440 136278752 107473160 97964104 74756352 100058304 92477112 86224664 81800592 139721088 61260660 84535096 101925008 79616600 118854688 101573744 92583824 71281880 102360008 100657424 93000616 85245384 80174272 101705944 82846408 115438256 85801008 116047256 77146896 106663016 135667632 72734528 60145400 156434320 96354232 76786672 69375648 99796696 73016488 89928336 87008080 89756544 48253488 98879832 83501472 58182236 51270032 87582544 73238992 90939976 80671288 109542992 114295736 81968216 89221088 95942632 100060328 152679232 93027744 83212368 91061560 114959968 111618560 101140336 96953920 83244088 87435544 137459520 91161936 87018400 79926872 80164272 56854676 75708424 106440824 91831512 117954264 81654704 91847640 101405024 103769256 161331824 85195728 115793456 59846312 105203160 154332512 115733120 83423616 94189592 128800472 118165432 81918472 98488192 71149440 113954504 85011560 90538088 92993344 100434368 118505912 80032080 58663536 87925400 132784944 113617976 104425664 78743040 119146096 103688632 64625320 113165976 96359984 99796168 125295544 120538288 79352056 84180416 130489976 109030424 143796304 115457584 117633600 86683576 118140192 100401232 83571424 86313408 79164640 97063304 130162880 93136600 126015960 80833824 100252448 110374688 94452912 100797360 100014904 102128264 82889520 70884688 112191360 134985536 103254400 130929488 96109088 136348416 167063616 126386888 149934896 114233768 90639536 91548880 138500736 139497104 121990944 170016368 85918456 126428888 152612784 115866800 125599328 99312752 118750856 62521296 139429216 125997520 88859352 91094064 113510480 96454344 114715368 63179648 93647256 85087488 106635456 90840480 111594944 119548040 74890752 95876128 93008720 110862088 89622840 90700896 113127264 130239616 92441680 84818784 103394360 79562520 116386312 107361104 100851528 106973384 117628784 91187664 146919920 77204864 130427968 94448432 83832304 87437848 143496080 86147544 91318744 84378600 100114776 69684448 82108120 135667808 69956552 103160656 56656844 127468304 73036464 119249912 120751968 106202744 93258192 95444040 101038960 108485512 71307168 83882056 111501152 104916016 120628128 93692288 128381928 152923248 95344640 68841208 114044304 87047200 93386608 98794136 116286680 63883152 100270896 64372268 84828928 89121880 102016760 82615656 137708448 109265192 82323224 113386144 107764960 77100704 102383496 94302128 91805592 121869280 150345072 83278368 107980704 93361664 91301400 114394664 124988400 126471584 131649176 105566824 90755968 102663492 74209056 88059208 68691608 115614872 86473360 86916256 93919912 126335904 95390864 100433848 167916592 114623712 99395312 73809400 112678016 149247744 114811784 84571368 131599968 87312960 82378064 104065040 94701944 104778920 86120192 75870120 76181888 86074504 67051512 87191824 78532272 100633096 90128104 97314344 109095720 79624584 127972208 88796176 71287656 134667600 73553864 127481840 92915712 87619208 103710568 116326944 83158712 91360528 108857016 82976392 128377256 78317544 92238336 107292896 77639880 92421152 86925472 89049576 72935376 77682608 113110160 70062224 99225072 109987120 118109576 89028680 71777136 122763360 114787640 70197856 103406280 112886584 81642320 69262968 96455680 103428656 104580304 117507824 90413816 119837736 83017296 77802856 90961192 96907952 67459552 145947152 91166752 93093104 57731244 125363888 49707572 121482272 125648464 136345472 115870096 77357480 65813404 61656132 99700072 132203064 urea 241425568 183022528 170913488 209850048 234675680 152540256 324409920 106453848 130855504 174490160 177457216 190063504 78438656 83433312 84161336 83133416 189574320 86388760 96426512 202169152 78943136 149638176 189772144 129580872 89972832 82905544 45056916 139547760 90958920 163834848 69812712 98579544 97437952 75294608 168434064 170843504 151365024 89929136 97636696 89528672 132099808 77776944 128843408 124055680 116003360 97013640 159333264 405783200 141261936 158503520 88143816 225284224 200501184 147814864 86806272 272391360 241262512 87886368 107413840 147179328 158773456 136830560 78956800 321124384 138126224 127225488 98295784 118788216 112501344 283724736 293863936 106807040 225885312 149648048 183328560 48174020 101207568 136678672 137811840 95342888 116251024 109898152 107858200 106128024 120867072 55431436 71758088 77256608 154156624 107257728 168843040 144424048 91789280 192426016 136804624 85738400 200153408 185437200 146838240 78353352 137462032 69798776 174966752 176100704 194840480 106135720 167261616 88484360 108997272 251139024 71138048 313381952 143399360 223430336 126868304 97195680 211572352 127079560 101690608 238587328 65814076 135857712 39449624 153423024 136492128 98428432 335163808 131827272 148641040 129268000 151606720 183710064 60922356 171062480 81473512 112225928 96805808 116471400 103815760 135842320 135365104 133846632 155582208 145440976 192243840 61685388 95972624 122580760 127452472 155799872 111948768 95512336 107907488 138533920 70182240 81855360 208364640 127983152 45376800 86234472 106295856 147413856 233737344 80981016 142381840 92577888 194120704 130741184 91036736 142292528 185788144 80660152 96652128 127627896 96244176 222493328 141364208 125693768 117620712 94639608 160226096 68368872 72497104 110986088 117925248 153617792 113201136 147100912 390372480 95626288 213842192 160298480 117749824 130126520 139838352 197483536 215484272 192861376 152261936 233985120 151743120 136651776 193327712 108090216 194736976 155206400 137127168 98718696 95057696 122845784 172720400 86732616 152295568 85657464 156376912 110765216 110766624 140802720 291728032 138790384 101376272 128336448 93052256 348849760 111484840 85871104 104197536 214713808 72311376 170458912 83629032 98398296 92462784 77346904 148264480 153455408 93221552 112366456 144535424 88598640 124074192 80583216 182692896 159979680 177067904 214088576 226984064 101276248 74423552 144477856 211857248 70557104 132244488 131357728 155089984 46236516 89174768 165315952 89673648 183731616 180873024 206024224 174679760 108740760 150452800 170269104 181182368 178131808 257852320 85048288 147845680 436525600 164328592 210698384 306927968 134133256 192399696 118581344 145091632 189790112 94069240 184779120 171911136 102955272 200659264 79106928 132154784 204741088 113772144 55510220 451500960 136440272 125085448 240792400 222011568 183777616 108867984 211494720 122831840 142837600 156926480 166774480 123536160 188055472 128113472 142929984 85376336 154398656 134419936 194248096 169830160 114185832 218080480 150958256 69635168 118581728 130374256 173639760 172049280 129265464 217088752 168417872 145863504 145358240 86728104 95187528 57431380 137014240 114064712 154948896 276131264 102601456 177806640 122178200 114623976 83689152 82111240 66236148 210627312 78713832 123286024 155991344 147769408 220700688 136624048 95907584 129194912 225474704 162070016 103850200 191551632 100410240 180412848 187673488 114551184 169720624 178974320 148735264 135113280 257732096 209778064 221940720 94172544 99239064 287922432 97513384 332727904 184241952 140100688 224425504 85154760 68056416 144146288 261108112 146696496 117761056 200399120 95604904 120084384 77378096 183767168 124029400 118750656 129843328 199602176 120585304 162886512 103032256 111782512 66376696 113256664 119260976 93147408 216078192 130543360 281756704 168480176 104310576 104774176 140446176 104944512 153036800 88211224 214881936 196002912 245008128 122462728 197804992 143223920 188172992 123085608 106037856 95580400 264610112 77271920 106300952 236356608 97978048 109116280 139919440 182895888 187672576 165383312 210632592 82935696 122400720 92797928 267428560 155579328 85319416 208728128 173584880 197527056 134311936 79218568 118117288 101384368 211322896 139386192 72474968 105849736 137900384 131808168 110630984 280458592 117635976 90776840 185219424 113113904 119058560 158301280 103536088 92934288 85347456 84267280 268102480 151503392 114543360 225975264 93211264 137239536 118999104 147556464 182280416 181256432 238862016 179357824 199529280 122804768 115764264 198588224 154472272 133722848 199823328 188814176 68658920 154574672 89687800 117249920 149911200 156657344 129016768 81579464 93224528 125501816 102889576 180687280 186682848 146811200 284727424 153326080 163646080 236432560 110881736 130804784 149200192 123032440 126926968 246674608 117437528 113941440 108131352 248315600 170579664 75451792 60395616 76500376 91340904 152085424 122312176 164513552 117236192 181897680 151763760 213027824 180394864 135837296 135742512 160541872 139669680 176571808 160649040 110784952 122243160 94412888 222426160 146149984 110609224 145432000 149815776 143109696 84802576 129788024 93927200 68558176 243668496 71014528 84677232 257235328 153537152 253885456 139835760 134065184 110929272 140507040 85897496 194722976 118003104 208322240 164033184 213110096 176397232 125277616 123075032 170367712 102500456 78360360 94786304 111384968 215837376 70884936 65895324 209602480 155794432 253029888 62991496 141094544 215516784 112631008 247175552 124663088 141156992 126873112 91206096 98364200 125508816 189456016 valine 340029888 249366272 264941008 355509408 333162848 225208016 379665216 264657136 266906544 228097376 311703616 246205552 236348592 231297904 176769248 183725472 247226528 254649296 175640224 362621888 167636320 293232128 209312848 178874992 170449056 133138696 127123512 263989904 129393984 451437728 161297888 246845152 208391568 168039232 288604384 287650528 235492480 193325360 291818208 253799888 162493984 177740816 248126112 202888528 165004128 143851360 272859488 378830752 196580912 251323568 217952736 405636480 316600768 192453648 176950400 307152736 299813088 162533104 198314912 236228480 307410016 287647584 215661696 283543712 181208304 227850464 179839152 203585616 210305600 279075392 384303424 150639888 387662720 328052288 386540384 191695488 251378576 204905760 293507200 235774544 159870704 240435376 208584944 207993632 207540096 150581904 141290320 205490528 231911184 351597440 259195664 309303392 210198288 285365824 214017824 177616512 307078336 242249616 217776736 219665936 289639648 150349856 332280608 235186048 358263328 167003760 338791488 219153072 204674144 290846272 168092912 297980352 229211248 342252960 243075072 264604512 294804960 261660112 194277744 423008640 160253536 208984272 128912640 301078368 326771776 172356400 347053312 223913696 241232384 263920992 218213008 341104000 165441792 340564928 206179808 181878128 246756208 173656544 249638224 246028688 197699568 282727968 314408640 313391872 271806624 182600368 250237728 244168384 252396048 224204368 224526288 211704272 263805104 249777056 139260912 195499440 278894048 227041088 160540944 228684160 224261664 279466592 244402304 173421296 266045728 149261792 277117920 281048160 192604896 238383120 308314016 213665344 220285584 216443248 162364560 291165056 336286592 276171296 232056128 179628352 246709584 145518016 144108752 223781152 224743504 271124896 245213056 290974752 539166656 198900896 482456992 276750208 203768288 285209248 265624512 201347728 210738176 282472992 228773584 415964928 220356096 253116032 231858080 193159344 310384864 273342048 245438192 217212352 188104608 223342272 229879664 258001264 294354272 125263888 229747824 242339744 203925632 219978272 415496544 258428352 232483712 274947008 198504768 291917824 148132688 197779040 191736112 348232480 201766048 255206080 200126864 189109008 194238544 192111424 202845024 238540144 180643552 196040800 260869008 265231312 230883296 192840800 247243152 309949920 253163872 356630400 342993504 197985632 274315744 231869296 356828576 109334720 312002464 224165504 247415360 192648624 217606288 244204096 218242288 280795488 315218688 327623680 235040960 288606048 256123952 301242272 336972768 319220640 404699840 211258016 303191232 422129024 321155200 447964864 270729440 272218848 282572448 210658288 326927168 345282336 278671968 270787904 390320128 194311888 335717728 301517792 254349456 280642528 212618656 206104128 578359872 298172064 205235872 320024448 376956512 323003072 194942944 234716464 259256816 282300160 325046208 230519456 240399072 169838864 211173248 195943984 186042848 295137984 187676864 279897024 285215872 251864304 378351840 255477728 199829264 200040496 245038944 288535456 238314208 201657168 335050112 222430880 211253920 271833920 179351472 173000240 120916176 262511472 227780848 257874048 301907104 226531680 311217088 232751552 192014544 183321296 126936640 193466688 275740096 226797056 268658272 328339072 180086144 263399904 225564208 208851248 185148608 306233984 188156272 247930752 240258400 219171168 382518272 307025344 263455584 245438192 278255136 275650496 299944160 384162112 330320832 256062304 106354632 209376848 425511456 203806448 403870336 340919360 230353856 252900544 203532256 199280672 210349296 366025088 222766080 231723696 410583872 200126928 176960720 175194512 268148848 266852080 181131392 209750224 241833360 202829536 205258432 215932496 187064048 169768752 212733920 184606528 200889232 240100016 207457248 341574784 220370960 176874672 244847680 191912400 216714080 249461408 199723536 221535488 240891632 222758816 213285216 254021472 188285504 396346368 235109376 161439360 216889072 437253184 213659456 207233072 244166800 203502784 135847104 200216432 313875872 229013680 275877280 229269424 185835504 226800144 183922208 318118752 298528448 172770896 356231424 286445152 313613056 246051632 144646096 244406752 214129664 352663584 228302288 156423056 221532240 253997680 270110496 226670592 293417184 213909520 185088960 273939840 253897536 163452192 242361696 193949664 222941776 174405216 202191744 371978560 195773776 203973104 268475008 198824944 179595696 294367072 212589616 219889456 374354528 343662944 211855824 282962688 214432288 202348496 258787152 255967248 289659712 289236032 339953952 147500976 225492272 190379296 195506832 200239328 252852736 210928080 178976368 200485168 199700400 225217008 256186768 319451776 235611040 295280352 210050976 221263792 340778592 183592944 216448624 171046976 209830848 232210000 368548672 198761216 244288896 184912016 238633760 286251040 140138480 208804464 189991264 211475664 335537344 223285328 244824736 215296688 294621024 317526368 449321440 262003568 256716144 213422496 265489552 217689232 325227840 214601392 276820992 230372816 204801360 373933760 280030208 232191392 177553872 273317792 240777344 145655920 236735920 196400752 155617040 301399840 205695408 272261216 320350400 210190352 346161568 254582304 213172240 220404672 211580720 176578336 363137216 222428000 354317568 259119824 348009248 287875520 266922864 212564864 291114688 212606640 232924016 233691408 243434752 271734656 219781328 180749808 314456928 317281888 375975168 89888544 327954816 283391744 197829808 348692960 244215728 238860240 238968432 239697808 177763872 170566976 351042752 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention Index MASS (N(1) + N(8))-acetylspermidine 3080 188.1757 1-methyl-4-imidazoleacetate 2064 141.0659 1-methylhistidine 2755 170.0924 1-methylnicotinamide 1940 137.0709 1-ribosyl-imidazoleacetate 2006 259.0925 2-aminobutyrate 2059 104.0706 2-hydroxyglutarate 958 166.071 2-methylbutyrylcarnitine (C5) 3050 246.17 2-methylserine 1652 120.0655 2-oxoarginine 1760 174.0873 2-piperidinone 1675 100.0757 2'-O-methylcytidine 2411 258.1085 3-aminoisobutyrate 2190 104.0706 3-hydroxybutyrylcarnitine (1) 2400 248.1493 3-hydroxybutyrylcarnitine (2) 2340 248.1493 3-methoxytyrosine 2555 212.0917 3-phosphoglycerate 590 187.0002 3-ureidopropionate 875 133.0608 4-acetamidobutanoate 1350 146.0812 4-guanidinobutanoate 2320 146.0924 4-hydroxyglutamate 1141 164.0554 4-imidazoleacetate 2055 127.0502 5-(galactosylhydroxy)-L-lysine 2755 325.1606 5-hydroxyindoleacetate 1893 192.0655 5-hydroxylysine 2790 163.1077 5-methylthioadenosine (MTA) 2752 298.0968 5-methylthioribose 790 181.0529 acetylcarnitine (C2) 2282 204.123 adenine 2221 136.0618 adenosine 5'-monophosphate (AMP) 1013 348.0704 adipoylcarnitine (C6-DC) 2570 290.1598 alanine 1700 90.055 argininate 2150 176.103 arginine 2825 175.119 asparagine 1225 133.0608 aspartate 1165 134.0448 beta-alanine 1905 90.055 betaine 1064 118.0863 butyrylcarnitine (C4) 2860 232.1543 carnitine 1978 162.1125 carnosine 2942 227.1139 choline 1961 104.107 choline phosphate 700 184.0733 citrulline 1520 176.103 creatine 1947 132.0768 creatinine 2055 114.0662 cys-gly, oxidized 2947 355.0741 cystathionine 2270 223.0747 cysteine 1488 122.027 cysteinylglycine disulfide 2547 298.0526 cystine 2000 241.0311 deoxycarnitine 2052 146.1176 dimethylarginine (SDMA + ADMA) 2850 203.1503 dimethylglycine 1104 104.0706 ergothioneine 850 230.0958 formiminoglutamate 1880 175.0713 gamma-glutamyl-alpha-lysine 2784 276.1554 gamma-glutamylalanine 1986 219.0976 gamma-glutamylcitrulline 1644 305.1456 gamma-glutamylglutamate 1775 277.103 gamma-glutamylglutamine 1430 276.119 gamma-glutamylglycine 1535 205.0819 gamma-glutamylhistidine 2740 285.1194 gamma-glutamylphenylalanine 2992 295.1289 gamma-glutamylthreonine 1750 249.1081 glutamate 1500 148.0604 glutamine 1291 147.0764 glutarylcarnitine (C5-DC) 2393 276.1442 glycerol 3-phosphate 580 173.021 glycerophosphoethanolamine 659 216.0632 glycine 1375 76.0393 homoarginine 2882 189.1346 hydroxyasparagine 1149 149.0557 hypotaurine 724 110.027 imidazole lactate 2040 157.0608 imidazole propionate 2263 141.0659 iminodiacetate (IDA) 808 134.0448 indoleacetylcarnitine 3114 319.1652 isobutyrylcarnitine (C4) 2810 232.1543 isoleucine 2800 132.1019 isovalerylcarnitine (C5) 3085 246.17 kynurenine 2739 209.0921 lanthionine 1730 209.0591 leucine 2864 132.1019 lidocaine 3250 235.1805 lysine 2850 147.1128 methionine 2526 150.0583 methionine sulfone 1250 182.0482 methionine sulfoxide 1272 166.0533 methyl glucopyranoside (alpha + beta) 832 212.1127 N-acetyl-aspartyl-glutamate (NAAG) 1035 305.098 N-acetyl-isoputreanine 2305 203.139 N-acetylarginine 2245 217.1295 N-acetylglucosamine/N-acetylgalactosamine 715 222.0972 N-acetylglutamate 1050 190.071 N-acetylglycine 826 118.0499 N-acetylhistidine 2065 198.0873 N-acetylputrescine 2230 131.1179 N-methylpipecolate 1932 144.1019 N-methylproline 1335 130.0863 N-trimethyl 5-aminovalerate 2186 160.1332 N1-methyladenosine 2120 282.1197 N1,N12-diacetylspermine 3105 287.2442 N2,N2-dimethylguanosine 2210 312.1303 N6,N6,N6-trimethyllysine 2825 189.1598 nicotinamide 1942 123.0553 ornithine 2800 133.0972 phenylalanine 2878 166.0863 phosphate 576 98.9842 phosphoethanolamine 700 142.0264 picolinate 910 124.0393 pipecolate 2200 130.0863 pro-hydroxy-pro 2128 229.1183 proline 1603 116.0706 propionylcarnitine (C3) 2590 218.1387 pyroglutamine 1900 129.0659 quinolinate 845 168.0291 S-1-pyrroline-5-carboxylate 1528 114.055 S-methylcysteine sulfoxide 900 152.0376 sarcosine 1280 90.055 serine 1239 106.0499 stachydrine 1440 144.1019 suberoylcarnitine (C8-DC) 2964 318.1911 succinylcarnitine (C4-DC) 2291 262.1285 taurine 660 126.022 theobromine 1600 181.072 thioproline 1250 134.027 threonine 1514 120.0655 trans-4-hydroxyproline 1064 132.0655 trigonelline (N'-methylnicotinate) 1388 138.055 trimethylamine N-oxide 2100 76.0757 tryptophan 2986 205.0972 tryptophan betaine 2673 247.1441 tyrosine 2430 182.0812 urea 700 121.072 valine 2479 118.0863 METABOLITES_END #END