#METABOLOMICS WORKBENCH lrajjou_20241002_022517 DATATRACK_ID:5258 STUDY_ID:ST003563 ANALYSIS_ID:AN005854 PROJECT_ID:PR002197 VERSION 1 CREATED_ON November 7, 2024, 4:28 pm #PROJECT PR:PROJECT_TITLE Metabolic changes in germinating seeds of malting barley produced under drought PR:PROJECT_TITLE or elevated temperature (as a part of ECOSEED Project) PR:PROJECT_TYPE Research PR:PROJECT_SUMMARY As a primary source of food and feed, seeds are essential for crop production, PR:PROJECT_SUMMARY with demand rising alongside global population growth. However, climate change PR:PROJECT_SUMMARY poses significant challenges to seed quality due to abiotic stressors, such as PR:PROJECT_SUMMARY drought and elevated temperatures. These stresses affect not only the seeds PR:PROJECT_SUMMARY themselves but also the environmental conditions in which mother plants develop, PR:PROJECT_SUMMARY leading to broader impacts on seed quality and crop resilience. In this study, PR:PROJECT_SUMMARY we examine metabolic changes in the seeds of malting barley, where mother plants PR:PROJECT_SUMMARY were exposed to drought or elevated temperature conditions. By analyzing seeds PR:PROJECT_SUMMARY from these stressed plants, we aim to reveal how environmental conditions PR:PROJECT_SUMMARY experienced by the mother plant influence seed metabolism and performance. Our PR:PROJECT_SUMMARY comprehensive approach provides a solid foundation for understanding how seeds PR:PROJECT_SUMMARY respond to environmental variations passed down through their progeny. PR:INSTITUTE INRAE PR:DEPARTMENT IJPB, Institut Jean-Pierre Bourgin for Plant Sciences (INRAE / AgroParisTech / PR:DEPARTMENT Université Paris-Sacaly) PR:LABORATORY Germination Physiology (PHYGERM) PR:LAST_NAME RAJJOU PR:FIRST_NAME Loïc PR:ADDRESS Route de st-Cyr, Versailles, Ile-de-France, 78026, France PR:EMAIL loic.rajjou@inrae.fr PR:PHONE +33 (0) 1 30 83 38 91 PR:FUNDING_SOURCE EU - KBBE-FP7 #STUDY ST:STUDY_TITLE Metabolic changes in imbibed seeds of malting barley produced under drought or ST:STUDY_TITLE elevated temperature ST:STUDY_TYPE Barley seed phenotyping and GC-MS based metabolomic analysis ST:STUDY_SUMMARY Plants of a “Hana-type” landrace (B1) were taller, flowered earlier and ST:STUDY_SUMMARY produced heavier, larger and more vigorous seeds that resisted ageing longer ST:STUDY_SUMMARY compared to a semi-dwarf breeding line (B2). Drought significantly reduced seed ST:STUDY_SUMMARY yield in both genotypes, and elevated temperature reduced seed size. Genotype B2 ST:STUDY_SUMMARY showed partial thermodormancy that was alleviated by drought and elevated ST:STUDY_SUMMARY temperature, in line with lower abundance of the TF ABI5, a key regulator of ST:STUDY_SUMMARY seed dormancy and vigour. Metabolite profiling revealed clear differences ST:STUDY_SUMMARY between the embryos of B1 and B2. Drought, but not elevated temperature, ST:STUDY_SUMMARY affected the metabolism of amino acids, organic acids, osmolytes and nitrogen ST:STUDY_SUMMARY assimilation, in the seeds of both genotypes. ST:INSTITUTE INRAE ST:DEPARTMENT IJPB, Institut Jean-Pierre Bourgin for Plant Sciences (INRAE / AgroParisTech / ST:DEPARTMENT Université Paris-Sacaly) ST:LABORATORY Germination Physiology (PHYGERM) ST:LAST_NAME CLEMENT ST:FIRST_NAME Gilles ST:ADDRESS Route de st-Cyr, Versailles, Ile-de-France, 78026, France ST:EMAIL loic.rajjou@inrae.fr ST:PHONE +33 (0) 1 30 83 38 91 ST:NUM_GROUPS 6 ST:TOTAL_SUBJECTS 18 #SUBJECT SU:SUBJECT_TYPE Plant SU:SUBJECT_SPECIES Hordeum vulgare SU:TAXONOMY_ID 4513 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS Bar_01 4710-C-R1 Sample source:Embryo | Culture_condition:Control temp_18/22°C RAW_FILE_NAME=IJPB_16080420.CDF SUBJECT_SAMPLE_FACTORS Bar_02 4710-C-R2 Sample source:Embryo | Culture_condition:Control temp_18/22°C RAW_FILE_NAME=IJPB_16080411.CDF SUBJECT_SAMPLE_FACTORS Bar_03 4710-C-R3 Sample source:Embryo | Culture_condition:Control temp_18/22°C RAW_FILE_NAME=IJPB_16080431.CDF SUBJECT_SAMPLE_FACTORS Bar_04 4710-DR-R1 Sample source:Embryo | Culture_condition:DROUGHT_18/22°C RAW_FILE_NAME=IJPB_16080409.CDF SUBJECT_SAMPLE_FACTORS Bar_05 4710-DR-R2 Sample source:Embryo | Culture_condition:DROUGHT_18/22°C RAW_FILE_NAME=IJPB_16080430.CDF SUBJECT_SAMPLE_FACTORS Bar_06 4710-DR-R3 Sample source:Embryo | Culture_condition:DROUGHT_18/22°C RAW_FILE_NAME=IJPB_16080424.CDF SUBJECT_SAMPLE_FACTORS Bar_07 4710-ET-R1 Sample source:Embryo | Culture_condition:Elevated temp_25/28°C RAW_FILE_NAME=IJPB_16080417.CDF SUBJECT_SAMPLE_FACTORS Bar_08 4710-ET-R2 Sample source:Embryo | Culture_condition:Elevated temp_25/28°C RAW_FILE_NAME=IJPB_16080437.CDF SUBJECT_SAMPLE_FACTORS Bar_09 4710-ET-R3 Sample source:Embryo | Culture_condition:Elevated temp_25/28°C RAW_FILE_NAME=IJPB_16080427.CDF SUBJECT_SAMPLE_FACTORS Bar_10 4710-I5H-DR-R1 Sample source:Embryo | Culture_condition:DROUGHT_18/22°C RAW_FILE_NAME=IJPB_16080432.CDF SUBJECT_SAMPLE_FACTORS Bar_11 4710-I5H-DR-R2 Sample source:Embryo | Culture_condition:DROUGHT_18/22°C RAW_FILE_NAME=IJPB_16080412.CDF SUBJECT_SAMPLE_FACTORS Bar_12 4710-I5H-DR-R3 Sample source:Embryo | Culture_condition:DROUGHT_18/22°C RAW_FILE_NAME=IJPB_16080421.CDF SUBJECT_SAMPLE_FACTORS Bar_13 4710-I5H-C-R1 Sample source:Embryo | Culture_condition:Control temp_18/22°C RAW_FILE_NAME=IJPB_16080419.CDF SUBJECT_SAMPLE_FACTORS Bar_14 4710-I5H-C-R2 Sample source:Embryo | Culture_condition:Control temp_18/22°C RAW_FILE_NAME=IJPB_16080435.CDF SUBJECT_SAMPLE_FACTORS Bar_15 4710-I5H-C-R3 Sample source:Embryo | Culture_condition:Control temp_18/22°C RAW_FILE_NAME=IJPB_16080416.CDF SUBJECT_SAMPLE_FACTORS Bar_16 4710-I5H-ET-R1 Sample source:Embryo | Culture_condition:Elevated temp_25/28°C RAW_FILE_NAME=IJPB_16080418.CDF SUBJECT_SAMPLE_FACTORS Bar_17 4710-I5H-ET-R2 Sample source:Embryo | Culture_condition:Elevated temp_25/28°C RAW_FILE_NAME=IJPB_16080410.CDF SUBJECT_SAMPLE_FACTORS Bar_18 4710-I5H-ET-R3 Sample source:Embryo | Culture_condition:Elevated temp_25/28°C RAW_FILE_NAME=IJPB_16080436.CDF SUBJECT_SAMPLE_FACTORS Bar_19 4710-I12H-DR-R1 Sample source:Embryo | Culture_condition:DROUGHT_18/22°C RAW_FILE_NAME=IJPB_16080415.CDF SUBJECT_SAMPLE_FACTORS Bar_20 4710-I12H-DR-R2 Sample source:Embryo | Culture_condition:DROUGHT_18/22°C RAW_FILE_NAME=IJPB_16080434.CDF SUBJECT_SAMPLE_FACTORS Bar_21 4710-I12H-DR-R3 Sample source:Embryo | Culture_condition:DROUGHT_18/22°C RAW_FILE_NAME=IJPB_16080425.CDF SUBJECT_SAMPLE_FACTORS Bar_22 4710-I12H-C-R1 Sample source:Embryo | Culture_condition:Control temp_18/22°C RAW_FILE_NAME=IJPB_16080414.CDF SUBJECT_SAMPLE_FACTORS Bar_23 4710-I12H-C-R2 Sample source:Embryo | Culture_condition:Control temp_18/22°C RAW_FILE_NAME=IJPB_16080433.CDF SUBJECT_SAMPLE_FACTORS Bar_24 4710-I12H-C-R3 Sample source:Embryo | Culture_condition:Control temp_18/22°C RAW_FILE_NAME=IJPB_16080428.CDF SUBJECT_SAMPLE_FACTORS Bar_25 4710-I12H-ET-R1 Sample source:Embryo | Culture_condition:Elevated temp_25/28°C RAW_FILE_NAME=IJPB_16080429.CDF SUBJECT_SAMPLE_FACTORS Bar_26 4710-I12H-ET-R2 Sample source:Embryo | Culture_condition:Elevated temp_25/28°C RAW_FILE_NAME=IJPB_16080426.CDF SUBJECT_SAMPLE_FACTORS Bar_27 4710-I12H-ET-R3 Sample source:Embryo | Culture_condition:Elevated temp_25/28°C RAW_FILE_NAME=IJPB_16080413.CDF #COLLECTION CO:COLLECTION_SUMMARY Isolated embryos from barley seeds were harvested and inserted in previously CO:COLLECTION_SUMMARY weighed eppendorf tubes, frozen in liquid nitrogen and weighed again. They were CO:COLLECTION_SUMMARY ground by shaking with a metal ball. CO:SAMPLE_TYPE Seeds #TREATMENT TR:TREATMENT_SUMMARY The barley genotype (Hordeum vulgare L.) of the breeding line HOR 4710 (termed TR:TREATMENT_SUMMARY “B2”) was used. Seedlings were grown in a greenhouse in pots (30 x 30 x 15 TR:TREATMENT_SUMMARY cm, 4 plants per pot) at a 23/15 °C day/night cycle until anthesis. After half TR:TREATMENT_SUMMARY of the spikes had flowered, plants were kept for another seven days under the TR:TREATMENT_SUMMARY same conditions, and then randomly selected and subjected either to control TR:TREATMENT_SUMMARY conditions (C, 22/18 °C and regular watering) or elevated temperature (ET, TR:TREATMENT_SUMMARY 28/25 °C and regular watering,) or drought (D, 22/18 °C and 16 % field TR:TREATMENT_SUMMARY capacity). After harvest, seeds were cleaned, dried at 20 °C and 20 % relative TR:TREATMENT_SUMMARY humidity (RH) for eight weeks (for after-ripening), and then stored at 18 °C. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY For metabolite profiling, three biological replicates of 12 mg of barley embryos SP:SAMPLEPREP_SUMMARY manually dissected from dry mature seeds were ground with mortar and pestle in SP:SAMPLEPREP_SUMMARY liquid nitrogen and stored at -80 °C. All steps were performed in 2 ml Safelock SP:SAMPLEPREP_SUMMARY Eppendorf tubes. The ground frozen samples (12 mg) were resuspended in 1 ml of SP:SAMPLEPREP_SUMMARY frozen (-20°C) Water:Acetonitrile:Isopropanol (2:3:3 v/v/v/) containing Ribitol SP:SAMPLEPREP_SUMMARY at 4 mg.L-1 and extracted for 10 min at 4°C with shaking at 1400 rpm in an SP:SAMPLEPREP_SUMMARY Eppendorf Thermomixer. Insoluble material was removed by centrifugation at SP:SAMPLEPREP_SUMMARY 20000g for 5 min. 25 µL were collected and dried for 150 min in a SpeedVac. SP:SAMPLEPREP_SUMMARY Fiehn et al (the Plant Journal (2008) 53, 691-704). SP:PROCESSING_STORAGE_CONDITIONS -20℃ SP:EXTRACT_STORAGE -80℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY The instrument was an Agilent 7890A gas chromatograph coupled to an Agilent CH:CHROMATOGRAPHY_SUMMARY 5975C mass spectrometer. The column was an Rxi-5SilMS from Restek (30 m with 10 CH:CHROMATOGRAPHY_SUMMARY m integraguard column). The liner (Restek # 20994) was changed before each CH:CHROMATOGRAPHY_SUMMARY derivatization series. Oven temperature ramp was 70 °C for 7 min then 10 CH:CHROMATOGRAPHY_SUMMARY °C/min to 330 °C for 5 min (run length 38 min). Helium constant flow was 0.7 CH:CHROMATOGRAPHY_SUMMARY mL/min. Temperatures were the following: injector: 250°C, transfer line: CH:CHROMATOGRAPHY_SUMMARY 290°C, source: 250 °C and quadripole 150 °C. 5 scans per second were acquired CH:CHROMATOGRAPHY_SUMMARY spanning a 50 to 600 Da range. Instrument was tuned with PFTBA with the 69 m/z CH:CHROMATOGRAPHY_SUMMARY and 219 m/z of equal intensities. 5 scans per second were acquired. The split CH:CHROMATOGRAPHY_SUMMARY mode conditions were: 70°C for 2 min then 30°C per min to 330 °C for 5 min. CH:CHROMATOGRAPHY_SUMMARY Helium constant flow 1 mL/min. CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 7890A CH:COLUMN_NAME Restek Rxi-5Sil (30m x 0.25mm,0.25um) CH:SOLVENT_A NA CH:SOLVENT_B NA CH:FLOW_GRADIENT NA CH:FLOW_RATE 0.7 mL/min CH:COLUMN_TEMPERATURE Oven temperature ramp was 70 °C for 7 min then 10 °C/min to 330 °C for 5 min CH:COLUMN_TEMPERATURE (run length 38 min) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 5975C MS:INSTRUMENT_TYPE Single quadrupole MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:MS_COMMENTS Temperatures were the following: injector: 250°C, transfer line: 290°C, MS:MS_COMMENTS source: 250 °C and quadripole 150 °C. 5 scans per second were acquired MS:MS_COMMENTS spanning a 50 to 600 Da range. Instrument was tuned with PFTBA with the 69 m/z MS:MS_COMMENTS and 219 m/z of equal intensities. 5 scans per second were acquired. The split MS:MS_COMMENTS mode conditions were: 70°C for 2 min then 30°C per min to 330 °C for 5 min. MS:MS_COMMENTS Helium constant flow 1 mL/min. Data processing: Raw Agilent datafiles were MS:MS_COMMENTS converted in NetCDF format and analyzed with AMDIS MS:MS_COMMENTS http://chemdata.nist.gov/mass-spc/amdis/. An home retention indices/ mass MS:MS_COMMENTS spectra library built from the NIST, Golm , http://gmd.mpimp-golm.mpg.de/ and MS:MS_COMMENTS Fiehn databases and standard compounds was used for metabolites identification. MS:MS_COMMENTS Peak areas were also determined with the Targetlynx software (Waters) after MS:MS_COMMENTS conversion of the NetCDF file in masslynx format as well as TargetSearch. AMDIS, MS:MS_COMMENTS Target Lynx and TargetSearch in splitless and split 30 modes data were compiled MS:MS_COMMENTS in one single Excel File for comparison. After blank mean substraction peak MS:MS_COMMENTS areas were normalized to Ribitol and Fresh Weight. Statistical analysis was made MS:MS_COMMENTS with TMEV http://www.tm4.org/mev.html : univariate analysis by permutation MS:MS_COMMENTS (1way-anova and 2-way anova) were firstly used to select the significant MS:MS_COMMENTS metabolites (P-value < 0.01). Multivariate analysis (hierarchical clustering and MS:MS_COMMENTS principal component analysis) were then made on them. Absolute quantification: A MS:MS_COMMENTS response coefficient was determined for 4 ng each of a set of 103 métabolites, MS:MS_COMMENTS respectively to the same amount of ribitol. This factor was used to give an MS:MS_COMMENTS estimation of the absolute concentration of the metabolite in what we may call a MS:MS_COMMENTS “one point calibration”. Metabolites rich in nitrogen (basic aminoacids and MS:MS_COMMENTS polyamines) gave several analytes (up to 5 for glutamine and asparagine). The MS:MS_COMMENTS peak area as TIC equivalent of these analytes were summed to express the MS:MS_COMMENTS contents of these metabolites. They are referred to “sum” in the tables. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS nmoles/mg Dry Weight MS_METABOLITE_DATA_START Samples 4710-C-R1 4710-C-R2 4710-C-R3 4710-DR-R1 4710-DR-R2 4710-DR-R3 4710-ET-R1 4710-ET-R2 4710-ET-R3 4710-I5H-DR-R1 4710-I5H-DR-R2 4710-I5H-DR-R3 4710-I5H-C-R1 4710-I5H-C-R2 4710-I5H-C-R3 4710-I5H-ET-R1 4710-I5H-ET-R2 4710-I5H-ET-R3 4710-I12H-DR-R1 4710-I12H-DR-R2 4710-I12H-DR-R3 4710-I12H-C-R1 4710-I12H-C-R2 4710-I12H-C-R3 4710-I12H-ET-R1 4710-I12H-ET-R2 4710-I12H-ET-R3 Factors Sample source:Embryo | Culture_condition:Control temp_18/22°C Sample source:Embryo | Culture_condition:Control temp_18/22°C Sample source:Embryo | Culture_condition:Control temp_18/22°C Sample source:Embryo | Culture_condition:DROUGHT_18/22°C Sample source:Embryo | Culture_condition:DROUGHT_18/22°C Sample source:Embryo | Culture_condition:DROUGHT_18/22°C Sample source:Embryo | Culture_condition:Elevated temp_25/28°C Sample source:Embryo | Culture_condition:Elevated temp_25/28°C Sample source:Embryo | Culture_condition:Elevated temp_25/28°C Sample source:Embryo | Culture_condition:DROUGHT_18/22°C Sample source:Embryo | Culture_condition:DROUGHT_18/22°C Sample source:Embryo | Culture_condition:DROUGHT_18/22°C Sample source:Embryo | Culture_condition:Control temp_18/22°C Sample source:Embryo | Culture_condition:Control temp_18/22°C Sample source:Embryo | Culture_condition:Control temp_18/22°C Sample source:Embryo | Culture_condition:Elevated temp_25/28°C Sample source:Embryo | Culture_condition:Elevated temp_25/28°C Sample source:Embryo | Culture_condition:Elevated temp_25/28°C Sample source:Embryo | Culture_condition:DROUGHT_18/22°C Sample source:Embryo | Culture_condition:DROUGHT_18/22°C Sample source:Embryo | Culture_condition:DROUGHT_18/22°C Sample source:Embryo | Culture_condition:Control temp_18/22°C Sample source:Embryo | Culture_condition:Control temp_18/22°C Sample source:Embryo | Culture_condition:Control temp_18/22°C Sample source:Embryo | Culture_condition:Elevated temp_25/28°C Sample source:Embryo | Culture_condition:Elevated temp_25/28°C Sample source:Embryo | Culture_condition:Elevated temp_25/28°C 2,4-Dihydroxybutanoic acid 0.000635378520412732 0.000830836826180539 NA 0.00342019341259343 0.00164265151223923 0.00143103405816856 0.00049504648803883 0.000866600189429089 0.000608842064757495 0.00111278204150349 0.00147000746773307 0.000832267446948552 NA 0.000334466653384813 0.000300120915240935 0.000298617181233118 0.000454155026549143 0.000851843242790596 0.000596255465077982 0.000834494331368734 0.000489732014311821 0.00033926695590474 0.000452751809528857 0.000212448287858711 0.000504873473037317 NA 0.000169127084685904 3-Indoleacetonitrile 0.0180015658657829 0.0199839650872818 0.0176314811783961 0.017115375 0.0172016776859504 0.0199829455445545 0.0211232475083056 0.0220467082294264 0.0218679767827529 0.0138644653061224 0.017200612244898 0.0163674276261373 0.0177493601312551 0.0144561827079935 0.014780778050778 0.0196270940882598 0.0211443661971831 0.0208337417763158 0.0163768334700574 0.0144374466338259 0.0151386857142857 0.0171222085385878 0.015168410214168 0.0158756290849673 0.0196765192465192 0.0207242161716172 0.0186281034482759 3-Phosphoglyceric acid NA NA NA NA NA NA 0.00138936486420017 NA NA NA NA 0.000846165031022322 0.000999306675561164 0.000409150343244053 NA 0.000647859011319127 0.000868852412405931 NA 0.000676819349476804 NA 0.000394318524197694 0.000319632773161402 0.000618671514752752 0.000863336715547438 0.000431521540660168 0.000590001199736967 0.00115857033467755 Allantoin 0.532278589036134 0.630822395386344 0.593759677770453 0.616680230833515 0.637573583896957 0.687862321626179 0.722157573281147 0.665196378503602 0.668789630297942 0.533689170638772 0.73620494736376 0.75125731806431 0.55807528614217 0.442561541919391 0.484579664731099 0.640167915774142 0.715709200336689 0.660267534900613 0.719929175602054 0.614082185744862 0.550537064421527 0.515097392197413 0.504546960329706 0.561142341818167 0.704546622459095 0.654300996058254 0.656856586908316 alphaaminobutyrate 0.000643986500434567 0.000887529854432139 0.000596326387096857 0.00137281940277136 0.00121348043378588 NA 0.000289778704246936 0.000728471748602526 0.000794280790729627 0.00071673659664034 0.000627990389394294 0.000610693794362916 0.000499291490246416 0.000253560648857991 0.000328854462424455 0.000440772023925593 0.000441210844615244 0.000788226229680868 NA NA NA 0.00040175640557921 NA NA 0.000276781819309779 0.000267024188192738 0.000394417519162381 alpha-Linolenic acid 0.00341050538525269 0.00318846217788861 0.00283294599018003 0.00313999166666667 0.00197143801652893 0.00255734323432343 0.00262485049833887 0.0027680714879468 0.00207826699834163 0.00159898775510204 0.00243622040816327 0.00292847808105873 0.00326352748154225 0.00220116639477977 0.00300185094185094 0.00276786011656953 0.00326597348798674 0.00222107730263158 0.0030114109926169 0.00225899014778325 0.00251932244897959 0.00277436781609195 0.00201340197693575 0.00369946078431373 0.00275930384930385 0.00271869636963696 0.00339926108374384 alpha-Tocopherol 0.287851427326325 0.244425184066677 0.265030173959903 0.22690160890248 0.22859631005636 0.245026542256672 0.36338683152658 0.261351005767945 0.189748794255025 0.225874928124155 0.324520458507562 0.361985108289932 0.338226911816724 0.157948185175762 0.261144550722532 0.329115334570834 0.294415202855919 0.273961041029562 0.388624206101323 0.394623724325401 0.289431443965966 0.270303733163271 0.277026864628938 0.364407184212455 0.389327313969516 0.344745269022315 0.35613456327028 Amidosulfonic acid 0.000817747461802411 0.000671771150297892 0.000686727529714712 0.000901638691458611 0.000883982945315548 0.000846616949517445 0.0010509934915081 0.000905266743342596 0.000817191920692627 0.000851285934994991 0.000918988572301 0.00119298791230795 0.000814928188954652 0.00096540829975442 0.00062269153443435 0.000825203712837486 0.000956837466826785 0.000686164946267552 0.00129405037668283 0.00118263332392238 0.00105098815218597 0.00084210130643667 0.000788419552282291 0.00140703848360663 0.00115654694704436 0.00100824909003067 0.00136264170196155 Aminoadipic acid 0.0051871674972423 0.00558057731606174 0.0061652338030707 0.0222884243683469 0.0165842504946022 0.0113517305276774 0.0373942323477273 0.0055996235124716 0.00523309104122836 0.0275652706886342 0.0289144300034434 0.0242992051205058 0.0170316291030954 0.0105435235858682 0.0167365709864118 0.0362519686428848 0.0315920035551088 0.00438639502838025 0.0300566574320937 0.0249817718813572 0.0224403357065862 0.01978691347755 0.0186417142086186 0.026554774731006 0.0374166779158328 0.0292396174663951 0.0270389234331876 Aminomalonic acid 0.000698629617124477 0.00035631272888553 0.000615294891565832 0.000295467833660366 0.000563404940119055 0.000528100488218253 0.000654409779351693 0.00037030829575627 0.000547570349046569 0.000391936220332298 0.000611522313777565 0.000814040606676054 0.000419780116753371 0.000354815160686471 0.000380322871462854 0.000524423345477408 0.000863373986430263 0.000755133729815276 NA NA 0.000216668022708165 NA NA 0.000378946417912369 0.000296523673902996 NA NA Azelaic acid 0.00296441513184673 0.00261103348076311 0.00273289872831432 0.00179947606167923 0.00310260477530022 0.00188708362397198 0.00474506349367161 0.00299781110249624 0.00287719751646148 0.00142886839005981 0.00378234661578568 0.00291512935177654 0.00261751911413808 0.00084865403978121 0.00174510118198927 0.00250690017445843 0.00555001142447171 0.00443581549631041 0.00366406057854692 0.00226944224705315 0.00169941461999146 0.00295296134960321 0.00346205786193589 0.00257362784908845 0.00381410639637771 0.00446411105787308 0.00236407044066693 beta-Alanine 0.0132524167622167 0.0153660487789437 0.0129391552335499 0.0232393470610818 0.0181447676546467 0.0211278835873431 0.0157210556882793 0.014351499697679 0.0175865180538817 0.0269673357207838 0.0174726046553279 0.0148749796479181 0.0141104264814421 0.0105902574884252 0.0152686554184915 0.0132873574515186 0.0170731435573849 0.0156211915582946 0.0102306997783885 0.0167745690748991 0.0142344943401216 0.0146948898179831 0.0124009513456603 0.0171508263872022 0.0137545125132826 0.0178773507140758 0.0174105833541853 beta-Sitosterol 1.54937892988378 1.45358788101196 1.43901994302056 1.3720806685722 1.32994947450138 1.31119859420162 1.51537383567427 1.41496925776566 1.20719468860454 1.08512698410342 1.57444527135079 1.75849363437608 1.48929565191514 0.744655444722183 1.1630810861831 1.51032774673809 0.22486396116948 1.50109215819118 1.69628456552345 1.55725020849511 1.31621275695178 1.33420825624213 1.28167467555482 1.67976034106715 1.68085978687453 1.43992239044301 1.4995910772959 Campesterol 0.312037084887105 0.25086259528782 0.272639618097909 0.218899167695627 0.226912463453224 0.228566609584932 0.269315529514441 0.269993937482931 0.224229932057979 0.180002260415476 0.242248798103488 0.27873079647485 0.29456938395276 0.137051397476278 0.206063755577077 0.26520664716286 0.256966874648349 0.296617128325893 0.262356160378711 0.256512410105552 0.204601564047003 0.256056384167224 0.226725238020605 0.263688358622993 0.271029967305111 0.263310432264343 0.258707966062412 Catechin 0.131865812333827 0.174296342758617 0.317661591309978 0.327587030114226 0.380325414090668 0.298545324666558 0.0412255117822528 0.123061333978251 0.0668006039601981 0.644291177912856 0.216008985673099 0.105982950347449 0.0706431339006077 0.259034067284328 0.385445081297174 0.106535062489688 0.0542440508833691 0.0748768904560263 0.206018830701797 0.206212958051459 0.370934079006653 0.0724120881259415 0.205136984849428 0.200425439912748 0.0537812969409881 0.0749854714849787 0.101603169487797 cis-Aconitic acid 0.039865921063899 0.0295346057457119 0.0395220030624739 0.0311655786021915 0.0339312164282131 0.0241411482576664 0.0524437436492846 0.0286588452752211 0.0283275671281725 0.028460242872574 0.047558794373502 0.0360537757891678 0.0398831458110261 0.0241480481636944 0.034770793406658 0.0422569600716039 0.0490291665809828 0.0330600799654076 0.0339817173993997 0.0484825853298327 0.0311758344731215 0.0514288886822364 0.0315172057006691 0.0283522261860743 0.0476038182911501 0.0484416039555382 0.0461394076048622 Citric acid 3.34866057579365 2.80238828776114 3.44264435419051 2.41455843914916 2.67614514916295 2.02042023896036 3.52840674150743 3.04145684799785 2.7585215103256 2.24390873714692 2.73423240942369 2.23905765766797 3.31791129558699 1.63034351116961 3.02493544622579 3.24609739955288 3.61944222178664 3.02160568768235 2.08400379345206 2.37055007276752 2.00765601316933 3.12381578167929 2.35568062117633 2.80424621337403 3.49805744896035 3.84745197107702 2.74473597445522 D-Arabitol 0.0314938635735985 0.0633762371848157 0.184474577195854 0.0205999111111111 0.0237361763085399 0.00936522552255226 0.0425226688815061 0.0768696370185647 0.0798514206744057 0.0231754231292517 0.0223868517006803 0.0232927157430383 0.0143474760732841 0.0379967808591626 0.0619281681681682 0.0218862392450736 0.0357862247997791 0.0348129714912281 0.0298484112660651 0.0337694033935413 0.0332091210884354 0.0190291078270389 0.0622719714442614 0.0608997821350763 0.0397679388479388 0.10581803080308 0.0716895347564313 Dehydroascorbic acid NA 0.0000468550845109449 NA NA 0.0000695261707988981 NA 0.000464407530454042 NA NA 0.000218013605442177 0.000491907482993197 0.00048880617590295 0.000394213836477987 0.000301775421424687 0.000224960414960415 0.000628606716625035 0.000321587959127313 0.0000321847587719298 0.00288630571506699 0.00311023535851122 0.00217508299319728 0.00147030103995621 0.0014711504667765 0.00260726034858388 0.00305401856401856 0.00308222497249725 0.00323499726327313 D-Fructose 0.0561003421623925 0.0843440719237009 0.167456784470211 0.235765616192672 0.107995197591173 0.254471883775618 0.193068250591801 0.0561871774573303 0.0584749070430578 0.279286853127108 0.237026262372743 0.207372454477659 0.121512233600833 0.242834386398717 0.396975702556025 0.121886693192516 0.229257565558837 0.0515288340952304 0.203813057287289 0.212167500306068 0.156367955575774 0.0949884956500558 0.232304082400181 0.15900541564307 0.0718958578451277 0.13031042381717 0.140749682257806 D-Galactose 0.0133075313814572 0.0172331801277845 0.0252275608256593 0.0159824467166793 0.0178857141152296 0.0159214868647136 0.0571109823386916 0.0132466247021069 0.0140628960545464 0.0497154895153005 0.0431100311954247 0.0550883775577933 0.0552088966939574 0.0637766807030521 0.0774754108544959 0.0625512378954826 0.058264433699806 0.0143326358120424 0.0292051005640202 0.0281069359313915 0.0342941220925121 0.039756937756535 0.0465820702647271 0.0697492836252695 0.0267345006950841 0.0337526510293592 0.0363839994020438 D-Glucose 0.0425650392988569 0.0564156235048496 0.100292129174985 0.111956500479082 0.0706404967291426 0.150741888274379 0.164376881336678 0.0387777900470151 0.0432161551444181 0.192227169834802 0.184393013020809 0.168008953036351 0.107596987305125 0.205580913440371 0.387232612084732 0.122371123672141 0.18108156357621 0.0423344580832967 0.192111813651388 0.178672204823932 0.183620630496568 0.143834391151311 0.252134104305654 0.205877751352371 0.0904145716139804 0.124604928885717 0.226243163099847 D-Glucuronic acid 0.00164401822700911 0.00148970906068163 0.00121783142389525 0.00148234166666667 0.00199230578512397 0.00171470297029703 0.00163484219269103 0.000750432252701579 0.000732437810945274 0.00245682448979592 0.00219367346938775 0.0013629693961952 0.00218908121410993 0.00265944535073409 0.00253146601146601 0.00162852622814321 0.00160369511184756 0.000751110197368421 0.00245753076292043 0.00278866995073892 0.00223637551020408 0.00410389162561576 0.00517682866556837 0.00494839869281046 0.0028459868959869 0.000601402640264026 0.00376512315270936 Digalactosylglycerol 2.74927716376692 2.19898481850928 2.01540964539007 1.94252056388889 2.26686751790634 1.79249894939494 2.75769180786268 2.32943439456913 2.36719757600884 1.48308702585034 1.94987701768707 1.93733738351254 2.50109090784796 1.27053349646547 1.63593923559924 2.36631101304468 2.41657790941729 2.47405054824561 1.34917817610063 1.44968789545703 1.14868159727891 2.19031529282978 1.34113157880286 1.45956196623094 1.98709495222495 2.08949661441144 1.69363436507937 D-Maltose 0.00785855020068485 NA 0.0119703115262782 0.0202051822573562 0.0193541741525931 0.0189361110024046 0.0325903553810531 NA 0.0102293975882555 0.0651347691645828 0.0358413594686887 0.0217788631813877 0.0296216795770956 0.1834953263395 0.0432734567121919 0.0478855674728679 0.0311127557408311 NA 0.0424995973934876 0.0425549995564988 0.052697437552096 0.069426888287458 0.102426543205857 0.0749576756482127 0.022708184289212 0.0259735103945177 0.0886409176364199 D-Mannose 0.048909630109071 0.0540281004175539 0.0513141610566666 0.0531479686600114 0.0542352877046397 0.0568309863826421 0.0594192254250656 0.0602618404740267 0.0595606405524336 0.0427280730672546 0.0506740410638438 0.0477757480923918 0.0523169841029909 0.0423978979546909 0.045615726241895 0.0527984731219201 0.0562924555339739 0.0577117104915541 0.051015868129678 0.0461146937100329 0.0470185518114858 0.0506613776385674 0.0522889296421723 0.049429427630507 0.0528296017948544 0.0609116795842107 0.057949880596435 D-Ribose 0.00200323836938214 0.00190380236743416 0.00190588445256626 0.00180909070303838 0.00217631250230048 0.00183944288999486 0.00564086637280405 0.00154477890508723 0.00218389054575995 0.00487405739636663 0.00580444637993354 0.00414016604733379 0.00299040406881876 0.00685235038171461 0.0153109410026134 0.00335302323522848 0.00516690403598815 0.00167627358113704 0.00648404169476537 0.00750336388381507 0.00470434271199159 0.00272965794393753 0.00645057946252022 0.00701453009626932 0.00357927928186221 0.00583368700593827 0.00645030723508149 D-Xylose NA 0.00141892005911213 0.00194048757423133 0.0021044554510542 0.00169384535474295 0.00200648416669966 0.0104417703307024 0.00144400823748658 0.00137852317536476 0.00415807829405948 0.00826492837608659 0.00519433112453211 0.00463628203617843 0.0095763050472571 0.00699058433516295 0.0131458790075337 0.00917831196170818 0.00176106738827961 0.00667641400940234 0.0109525622046803 0.0060867228279936 0.00870330490334919 0.010304763971066 0.0157280923252191 0.0115386059801872 0.0184491044395893 0.0200143195432181 Erythritol 0.00728973860542415 0.0290261722895944 0.0232323385043853 0.00520940611391075 0.00433584280091077 0.00604240205238766 0.0109003176419308 0.0269551320496023 0.0218328099798618 0.0047841480042446 0.00730204462218417 0.00467693217068073 0.00427056119743746 0.0129441451416442 0.0295458080623457 0.00306894320911022 0.0121811571286984 0.0168471108641098 0.00177850433439103 0.00871346803366015 0.00338626611369123 0.00300818858190262 0.0147889199840594 0.0361122865412094 0.00982337099137694 0.0108058285372587 0.00659619875234569 Erythronic acid 0.0015516570008285 0.00178478802992519 0.00235685761047463 0.00533128333333333 0.00427377685950413 0.00393672442244224 0.00254855481727575 0.0019442144638404 0.00179098673300166 0.00359782040816327 0.00489832653061224 0.00311828784119107 0.00178994257588187 0.00176650897226754 0.00220242424242424 0.00195595337218984 0.00285661971830986 0.00220137335526316 0.00324529942575882 0.00332662561576355 0.00284233469387755 0.00248677339901478 0.00209890444810544 0.00257998366013072 0.00202041769041769 0.00211653465346535 0.00217192939244663 Ethanolamine 0.0334439162165618 0.0400559027182335 0.0477195517590039 0.0628687132500788 0.0541246231085364 0.0551345382997656 0.0218353854124995 0.036900053712166 0.0396767529098343 0.0414525570924839 0.0416565692539365 0.0284405860693359 0.0239604663956579 0.0346605052090955 0.0360145965819447 0.020614871762418 0.0220028174254851 0.0395471404349669 0.0221943993222401 0.0293838009005633 0.0297190917372525 0.0510360108068453 0.0248515716222365 0.0313220434847562 0.0225136176344237 0.0230724986809549 0.0451563746408029 Fructose 6-phosphate NA 0.0121923262020388 0.00553762167284004 0.0201075657894737 0.00534243149195303 0.00934373371547681 0.263137786326281 NA 0.00339726804573623 0.0566774436090226 0.0491931256713212 0.113296765486918 0.158403566339968 0.0952571477633725 0.0748801672485883 0.161342192909418 0.127853093794968 0.00358044061634349 0.0990185009282846 0.166660941145968 0.108056498388829 0.125839058854032 0.15206136738056 0.226519930340557 0.174460644855382 0.188814378148341 0.178495052285887 Fumaric acid 0.0192447844768351 0.0219263828550991 0.0242718361439297 0.0762729037026312 0.0620986499557764 0.0556952934262803 0.0457234961578982 0.0211134251422876 0.0172414500452602 0.0754095964791788 0.0792861663714467 0.0485253512832326 0.0328333206697527 0.0314460465960709 0.0372677396035465 0.0357142380537746 0.0487328021428849 0.021608991243313 0.0653406878776786 0.0730381783592869 0.057180307183451 0.0360472217581822 0.0463685200090771 0.055509168085221 0.0443619126018339 0.0389785036559161 0.0470165616443133 Galactinol 3.80403236025147 2.4292668329177 2.37563435063059 2.33550490196078 3.2744954788527 2.86051815181518 4.47869454758648 4.77834140139846 4.4136815920398 2.59578295318127 2.03647692677071 2.21468340388264 3.30499985523332 1.62256750791671 1.5857083393554 4.32410755742763 3.45401588771383 5.67692840557275 1.56999469188824 2.1847937795808 2.14598223289316 2.58590263691684 1.94942533191201 2.02702114571319 4.03791588379823 4.02258046981169 2.73030754370714 Galactitol 0.00191857935930437 0.00112175926765733 0.00415516583201391 NA 0.000951178930248316 NA NA 0.000618435095317821 0.0010858631047254 NA NA 0.000668805968189838 0.00140954669528235 0.00221257658747414 0.0033441348611449 0.000725624029212795 0.000662229065435564 0.0011137994578988 NA NA NA 0.00304332176901772 0.00349483901225883 0.00359379441938764 0.00126250036659708 0.00147048670002364 0.00197465890198916 Galactonic acid 0.0421571554074152 0.0492714798317843 0.0811556488988539 0.0360748447869835 0.0321614569234117 0.0256022519400302 0.0556229929351317 0.029255911815409 0.0495151623598982 0.0271198353715282 0.0378308888102447 0.0271894531115117 0.0384789537103336 0.0491523310503216 0.0939158706788765 0.0401781645246388 0.0414962706839093 0.0319663848325052 0.025604128171854 0.0275891703657301 0.0201541006383286 0.047760144608859 0.0534515325907656 0.0898461617573598 0.0380972249180342 0.0526042613895301 0.0657334480754852 Galactosylglycerol NA NA 0.0000903464266230223 NA NA NA 0.000572394795127353 NA NA NA 0.000187463945578231 0.000260581748001103 0.000423300519551545 0.000421699293094073 0.000500993720993721 0.000396106022758812 0.000512264567798951 NA 0.000610749248017501 0.000613171866447729 0.00045098231292517 0.000522835249042146 0.000360595826468973 0.000973229847494553 0.000731386841386842 0.000693905390539054 0.000586201423097975 gamma-Aminobutyric acid 0.0455530832984988 0.0760020012677518 0.277599380771305 0.145291242410869 0.0932565118390995 0.102579672327924 0.128047469461342 0.0570354099533364 0.069164099060612 0.165607600878487 0.104719701605868 0.11502686293204 0.105036934814428 0.14282888695187 0.321085318465997 0.0855590338933977 0.152420187410482 0.0433786989212787 0.074867485072024 0.0843662732102776 0.0815408311523488 0.0504394945761199 0.234578742300594 0.133716636067477 0.047171882048608 0.0965507046611638 0.0651937555617628 gamma-Tocopherol 0.0451841887103179 0.0303656254972574 0.0325953937887078 0.0170952976008167 0.0231157141229924 0.0213883664629863 0.0324992485487375 0.0280700718851162 0.0241368674747752 0.0148547846360596 0.0258433388130137 0.0288341775631209 0.0459235077078468 0.0186867548196428 0.0248588827725122 0.0309465685180675 0.0279007149463758 0.0355014064640929 0.0197729276250083 0.0233848796887927 0.0160993013094978 0.0338235945252051 0.0283696839577063 0.0328716772262759 0.0296766725238394 0.0268963251608469 0.0327895372375068 Gluconic acid 0.296034945091874 0.285734882768683 0.521840598295687 0.253064928891529 0.218896471373831 0.237148160389825 0.053927323460522 0.22366065065372 0.335595443550172 0.0529671027832069 0.0716571190311176 0.0368431886148253 0.0379263822123613 0.0894674881141157 0.268906287727998 0.0374212002572349 0.0388682856327606 0.228740260715448 0.0434001416029297 0.0544957563286472 0.04747636353594 0.0309168511237891 0.0937724036733558 0.0832284837804392 0.0248107003423758 0.0449305672059736 0.0549497552330033 Glucose 6-phosphate NA 0.00114635222642981 NA NA 0.00323852668095092 NA 1.35044624912842 NA NA 0.259084464600655 0.214464902998236 0.54076042847369 0.861082328158073 0.576687410629771 0.408479590701813 0.918988332767961 0.676083913795043 NA 0.540378897902551 0.801593221026171 0.586069559082893 0.624809908978491 0.909855228100149 1.1858502380376 0.871909566131788 0.976429613331704 0.976946380425308 Glutamic acid 2.61935503004357 2.76943086056224 3.3574366042365 2.4263501163666 2.74343027571118 2.33932833578071 2.48084763007105 2.4978581910932 2.82018092439625 1.04516870694663 1.49912916714727 1.41008264028942 1.94977739176442 1.22848074782885 1.33547450362276 2.34167639202561 2.45278358941639 2.0410911434258 1.89312764748507 1.92828042945744 1.59863124001636 2.55317649446907 1.99763590158632 2.1271130085635 2.56545745636609 2.96380985654603 2.54485555880358 Glutamine 0.363442995263975 0.733936051285895 1.71187620784551 0.95298263310996 1.22004144784992 1.03221725672066 3.69821858700661 1.00622803698021 0.843070680763431 2.47993500536969 2.89265723584081 2.78636491956155 1.10511555495626 1.57619771343626 2.67860792587566 1.81594872542279 2.12865039495667 0.487816845822147 4.14349438016681 5.14416301159017 4.06077394410204 1.57226182078981 2.8149832924974 3.1730704210405 2.83731975867077 4.40933380647114 4.71051586019158 Glyceric acid 0.00554710892362802 0.00762321758135314 0.0128238466113728 0.0289885237861697 0.0212790745747186 0.0187237644804206 0.0089463110540474 0.00716055210999801 0.00696579225826076 0.0211618740679204 0.0219606970203481 0.0131650515526229 0.00589630989792564 0.0112653501420506 0.0170514122843696 0.00648356221050057 0.0101674025922839 0.00741940063498619 0.0141361578827306 0.0168416373330885 0.0154262413548058 0.00962173575861827 0.0133680220866093 0.0121823782643677 0.00930163209712008 0.0102805523318394 0.00899739158655801 Glycerol 0.045043756002909 0.0777278591339009 0.0448006880328451 0.0899778694854716 0.032000943005603 0.0716272213667935 0.0386471054588768 0.0563722126289643 0.0449285813427313 0.0448049882681135 0.0315657038836386 0.0414142219865154 0.0482525188236169 0.0321391097133306 0.136306522144924 0.0412183688030995 0.0384952772117278 0.0371938541237978 0.0526338429067518 0.0648429461162018 0.0520874294461486 0.054290431632473 0.0342997732315953 0.0550061422387277 0.0629037267264895 0.0647322269151329 0.0620822996304586 Glycerol 3-phosphate 0.379623374758354 0.386646760875589 0.431848595199127 0.336395336111111 0.344562820936639 0.374844755225523 0.563824338316722 0.400982496536437 0.413542714206744 0.287862639455782 0.367160957823129 0.396829696719052 0.362970470330872 0.264479448069603 0.338702451542452 0.384107263391618 0.452585644849489 0.332389024122807 0.514589272627837 0.466814928845101 0.444222933333333 0.411851258894362 0.370720991213619 0.459749798474946 0.546075236145236 0.623655679317932 0.568171398467433 Glycine 0.117483456219673 0.111009876075691 0.112432023992026 0.106323119377085 0.0991553212384218 0.0963583947457656 0.114929777483548 0.0991375008379136 0.108944234577537 0.105704926249237 0.109371307000191 0.0946793462656909 0.0907282473239912 0.0742922890026462 0.0955058277050382 0.105686220298373 0.106206596238307 0.119999343381462 0.0350225803201035 0.0418842669837344 0.041068624025578 0.0557485136266699 0.0498315839957122 0.0827759649422248 0.0475525226337085 0.0498783867761228 0.0445335385388068 Histidine 0.224444405510444 0.245496385320485 0.62188069164147 0.419938429178695 0.496010698910829 0.296680675794842 0.520558430996152 0.198444933381234 0.272987327695257 0.531828606644423 0.557898574137901 0.46748596917664 0.274996664752897 0.33205796353952 0.646685967631385 0.266641473326762 0.337050134823415 0.13639105902009 0.557955170820303 1.08490306891091 0.623587601582499 0.361640703670652 0.447679737653257 0.692571864208263 0.329358962970955 0.496772725970119 0.464919282524668 Inositol-P-glycerol NA NA NA 0.00104630263661885 0.000297412427916223 NA 0.00143959598700481 NA NA NA NA 0.000901004311587582 0.000871381686730374 0.000150385866006779 NA 0.000702438330021022 0.00110981469851119 NA 0.00148464437881358 0.00216143132777689 0.0022593475065319 0.000837822812883644 0.000857259040412802 0.0016445178750292 0.00211771117389519 0.00262057866166041 0.00170509451317685 Inositol-scyllo 0.0063575068320351 0.0065845487619395 0.00777034135820403 0.00870352135249654 0.0107678121207546 0.00822426156609146 0.0100948055447242 0.00731372028601975 0.00936240055788343 0.00754144229044903 0.0109698174192036 0.00770356335413706 0.00564205290489217 0.00447779428444597 0.007874566349022 0.00933335977140311 0.00852685001420173 0.00813397867588966 0.0120368485290156 0.0148082939157186 0.0108229733092459 0.00739242868120532 0.00830198273737094 0.011147545215106 0.0132074404467544 0.0117550294763849 0.0146351731585045 Isoleucine 0.0387051892302644 0.0553412284952304 0.0475267293578975 0.0962313709210564 0.0830842974067421 0.0767959483840071 0.069425423067654 0.0532515152909426 0.0638753702221724 0.0876530436581945 0.0848202496979724 0.0886389215374456 0.046355787889357 0.0453740511343741 0.0599724096690312 0.0475676489155285 0.0720201921268697 0.0482689206527044 0.0511685392520881 0.0480689801368485 0.0509241066602811 0.0402141563892552 0.0418888387602557 0.0588728916856896 0.0342839793345304 0.0434777707066917 0.0534722161431091 L-Alanine 0.357150823986047 0.332081268422876 0.486157992299816 0.338145728117862 0.300483589773995 0.263313562422243 0.515294935908986 0.265351851836892 0.309541503591696 0.287974092577059 0.378585397082952 0.341313257689719 0.363391211000094 0.368000900996249 0.326828819659672 0.39495643611515 0.510633268629393 0.302983032712488 0.515963677100063 0.574993485011339 0.406740710444083 0.504521034993509 0.541647275365198 0.809236985027646 0.433487156600149 0.61862273377727 0.781230097440555 L-Arabinose 0.00593633802376164 0.00470081187310798 0.00508804802237326 0.0070426132364287 0.00690654610626419 0.00576757833241308 0.00628536138549064 0.00508024170524541 0.00548456566017442 0.00614272299380994 0.00748662447434398 0.00632437954935588 0.00434596302202257 0.00534259009936 0.00865326751289083 0.0062921541796737 0.00535773490027865 0.00620352395527424 0.0076583111970075 0.00999221139485396 0.00792810059464144 0.00689399643553023 0.00997805757926999 0.0102765094588962 0.00710967995846751 0.0135668904825731 0.010055927180206 L-Arginine 0.726926588138693 1.79618490533555 1.32654925972602 1.50754408445177 1.58833515522839 1.3271738922491 2.431728701533 1.05654421836243 1.53276309381062 1.51607701055603 1.94683813612182 1.52167805974732 1.037610017205 1.19184472107983 1.89083333605025 1.36061904155329 1.74644766192406 0.761848298383755 2.04704503268026 2.82513250630605 2.16418037499228 0.871743481616794 1.78782769329829 2.37426210756882 1.55653671193235 2.24536349918913 2.2931649713264 L-Asparagine 8.13792856872726 9.98818309767131 9.89816233901059 11.7989077337095 12.4102522188137 11.5975097104647 12.4129236688579 9.4344167810707 11.181620558287 11.3360249418698 13.5679674857575 11.3211665935092 7.92195034049215 5.85590973429273 9.81454906910386 8.8814311351941 10.075953576272 8.3654607640303 11.9313519216082 12.6568032622485 11.1216865729383 6.68257594185087 6.6932618502468 8.54248206550578 9.33102460561363 11.5529798253968 9.0904626630161 L-Aspartic acid 0.871108221538708 0.5003103692218 0.524707691179515 0.513232344522251 0.5415317921321 0.492284362923583 1.45375412368622 0.54403339012879 0.468703775947452 0.744409864957492 1.11085759815922 0.923872735493989 0.939516165668726 0.560619914261662 1.3214889708751 1.38625802395307 0.984776640521845 0.686781313266646 2.27101010024928 2.13307369969873 1.71360541952278 1.62389506553871 1.50885640646764 1.90743760305056 2.35311910806562 2.24001644317154 2.12925556073392 L-Cysteine 0.105162917587756 0.10290123517697 0.107622407771557 0.13632831267193 0.117027458488038 0.11371033313184 0.199564380627732 0.0957518993446209 0.0930417588949987 0.160197752 0.225635666754887 0.185331501822298 0.157282425095635 0.134005487850949 0.129804872280702 0.165984076225952 0.196815113614442 0.0983468893213296 0.165798831123009 0.173335856126523 0.178381751929538 0.129898200349149 0.240756801727218 0.108621544630203 0.133377684779516 0.141353238627758 0.150092837322617 Leucine 0.0419284861860153 0.0469409423565886 0.0395438500127667 0.0756833247640684 0.0594490125472563 0.0582630118820884 0.0819123601325616 0.0412971655786153 0.0384236869143123 0.0771767175821913 0.0865529011458428 0.0889267139572385 0.0644488734406909 0.0589220457289228 0.0625337855493331 0.0739020946505743 0.087497304001394 0.044018909744852 0.085204181320694 0.0805200336802661 0.0798569091678369 0.0687147234548025 0.0744309502758505 0.0991082533136181 0.0627756202814242 0.0708737924089257 0.0865037612915904 L-Homoserine 0.00630107705053853 0.0295623441396509 0.0300959001636661 0.0651093333333333 0.0600380661157025 0.0677236798679868 0.0239005398671096 0.0238020199501247 0.0324162852404643 0.0777391346938776 0.0607127020408163 0.0400331182795699 0.00246965545529122 0.0306548042414356 0.0234696478296478 0.00695495420482931 0.0183992129246065 0.0103497039473684 0.0293313289581624 0.0261391297208539 0.0342350530612245 0.00192572249589491 0.0301701400329489 0.0158152859477124 0.0043699180999181 0.0111528052805281 0.00961506568144499 Linoleic acid 0.0389464595415631 0.0392437295649765 0.0319056601200218 0.0470704972222222 0.031760914600551 0.0361430500550055 0.0383841002214839 0.0371294569132724 0.0264717053620785 0.0318478258503401 0.0384462911564626 0.0436582519988972 0.0398769127700301 0.0282371669385536 0.0367223641823642 0.0394046600055509 0.0394619359293013 0.0307256304824561 0.047592507519825 0.036702205801861 0.0374105768707483 0.0331055966064587 0.0278651537616694 0.0425306753812636 0.0375252962052962 0.0365942711771177 0.0404751204159825 L-Threonine 0.222773350542391 0.191046158660051 0.154982228277738 0.207647788665654 0.245025585628992 0.207730245227487 0.42971030584962 0.195035022916044 0.251051265909167 0.292161914887917 0.386732644434641 0.351528877589413 0.309113804114532 0.209296678965909 0.241193443214829 0.422168002317179 0.431435398750055 0.214410138278409 0.476000843383189 0.45054425440438 0.403653970272044 0.419170858115425 0.335090343671426 0.426392249553237 0.414050766629311 0.438133613716742 0.517826713871058 L-Tryptophan 1.05746273662991 0.432101633028693 0.997126759524447 0.320437801643042 0.26460077569772 0.424134195000029 0.754263461310573 0.92620178707146 0.685150853742577 0.223839372706628 0.483771234526767 0.268632278462898 1.05389623432202 0.283605806604018 0.681539587150556 1.44215618999559 0.696403602213325 1.32319209314202 0.349890766199765 0.427817593886423 0.320602229835326 0.852606520939716 0.308261367142259 0.655095658796945 1.31868130793837 0.783529943744588 0.789543682967026 L-Tyrosine 0.0730581068213131 0.0608837383954705 0.0787892649402373 0.0716142543608878 0.0642916334736188 0.0691993273798301 0.096665405295351 0.061142060315371 0.0545222471488497 0.0865406608151499 0.0791170681647223 0.0838712700892019 0.0846542592725202 0.063806900379792 0.0821143207122517 0.103999221072156 0.096073954684837 0.0723621882836014 0.0596126945119581 0.0582474280888025 0.0618910721935819 0.0912981042222312 0.0805108678601542 0.107730223947793 0.0759954580025823 0.0717345621546043 0.0815800265988537 L-Valine 0.240671719017712 0.244845751440014 0.302986998512531 0.369424927621568 0.299453170276049 0.345138673599358 0.328321082458281 0.235151676170018 0.256319622273322 0.36909923632936 0.368698994490965 0.372501542357169 0.271783594252173 0.22442488958299 0.375728687101437 0.29470170016131 0.313602148725036 0.238870766325928 0.380391649962055 0.358328678848342 0.30745340405658 0.291355650495768 0.252550125943246 0.350213469240216 0.289144165476892 0.337871975278349 0.34377597447263 Lysine 0.0638282504471017 0.109490868289557 0.0990509542320212 0.156292783330714 0.130068157281021 0.119952242810765 0.186039204490013 0.0771181565717809 0.112065661771458 0.171470647717155 0.165781159864286 0.146633087764736 0.0906429504477788 0.0903669663731564 0.136383180053313 0.128452805398981 0.133455217511196 0.0727081668806169 0.185813341697748 0.235327957187354 0.189145990730205 0.0944596393423376 0.146997943000876 0.195199668868264 0.139032349575372 0.164406588839159 0.174831320886581 Maleic acid 0.00183311516155758 0.00066139650872818 0.00212797872340426 0.00146191666666667 0.00191004132231405 0.00211479372937294 0.000908945182724253 0.00148517040731505 0.00165517412935323 0.00198028571428571 0.00217175510204082 0.00198578163771712 0.00175051681706317 NA 0.00181190827190827 0.00186838467943381 0.00212251864125932 0.00163379111842105 0.00197403609515997 0.00265733990147783 0.00210905306122449 0.00208994252873563 0.00161273476112026 0.00220434640522876 0.00168416052416052 0.00205789603960396 0.0020418144499179 Malic acid 1.1476571354373 1.13874191082946 1.52572184447853 2.35211500030046 2.44732408557984 2.09387724646885 1.96874794264667 1.11231043248818 0.932669531648146 3.22610163979553 3.2812493484945 2.2739015370995 1.70429109374313 1.70107953927789 2.15115914995885 2.35495133347293 2.04074799636963 1.14692160181064 2.63861125999375 2.79337101125485 3.08540026124054 1.70488623920586 2.48990681490963 2.42504725998152 1.79546489863636 1.69025156740975 1.93002776101582 Malonic acid 0.0177362986120693 0.0212841600722871 0.0293295760956856 0.0439934188444188 NA 0.0396886065898731 0.0175990218881585 0.0163872789877311 0.0242258728091021 0.0298896136494975 0.0328454320352405 0.0309367508688404 0.0145036257070959 NA 0.0222605207633552 0.0164231903429882 0.0250596370847253 0.0215990598463087 0.0339822854072157 0.0405489980822852 0.0340206165668139 0.0370074334979764 0.0392794773521288 0.0237608996068475 0.0234230177664551 0.0207104577600013 0.0328622535131134 Mannitol 0.0262145272064813 0.0366795431877128 0.0992199497827855 0.0113327266657895 0.0171044779391632 0.00741948891087451 0.0346821993170088 0.0359666597823536 0.0457334109761337 0.0082121495610523 0.0140165332269528 0.0174631072224322 0.0100241226172793 0.0334987116823255 0.0887006187429392 0.0152250499663139 0.0281702732122693 0.0237591903443686 0.0121483267149782 0.0332338447003578 0.0132699942718403 0.0215866697295428 0.0417095377715025 0.048202440595154 0.0221889511871959 0.0541429017505912 0.0402930047386459 Melibiose 0.0430477995208113 0.0368697639679022 0.0495383373356253 0.0422693286271049 0.0524965824541061 0.039563610894511 0.0950604683410618 0.0388664928604293 0.0506427638262837 0.0327886150092069 0.0444853694224215 0.0552793529373876 0.0600373778871088 0.0349657847166816 0.0936968952587748 0.0680981746772168 0.0815395888130329 0.0468366336921059 0.0342977349405789 NA 0.0213955924130076 0.059860957611705 0.0303635539632299 0.0657493774772943 0.0493801592941236 0.0707338410876164 0.0447253836760672 Methionine 0.00266089236268492 NA 0.00690426190992711 0.0177641294739041 0.0196027418062436 0.0138009706747243 0.0523712036187727 0.011396558800528 0.0117531660688514 0.0485330803092704 0.0437752459344855 0.0669543515301615 0.027237822960723 0.0415906148113823 0.0268254413703355 0.0424515811167208 0.04196267361147 0.00513861662586068 0.0568385199501251 0.0607881009029126 0.0711124592969792 0.0241164425151954 0.0758121755014348 0.0582722726758304 0.0363710874377376 0.0439702365405146 0.0519969821647565 Monopalmitine 0.00717207953603977 0.00681280964256027 0.00761962356792144 0.00763118333333333 0.0124352644628099 0.00860822607260726 0.00882598006644518 0.0116553948462178 0.00612290215588723 0.00546752653061224 0.0152353306122449 0.00524497932175351 0.00661009023789992 0.0127434339314845 0.0124994594594595 0.00794004163197336 0.00847218724109362 0.00833806743421053 0.00930273995077933 0.00601013957307061 0.00662702857142857 0.00561319376026273 0.00626874794069193 0.0062968954248366 0.00498929565929566 0.00776683168316832 0.00644889162561576 Monostearin 0.00527494614747307 0.00448941812136326 0.00634042553191489 0.0061468 0.00777207438016529 0.0049861303630363 0.00719318106312292 0.00837527847049044 0.00714056384742952 0.00475930612244898 0.0105132 0.00480267162944582 0.00720624282198523 0.00844759380097879 0.00637166257166257 0.00428653621981682 0.00548080364540182 0.00679690789473684 0.00822943396226415 0.00668896551724138 0.00517528163265306 0.00611011494252874 0.00626846787479407 0.00679660947712418 0.00545465192465192 0.00666566831683168 0.00718431034482759 myo-Inositol 0.7328556449132 0.613033495160806 0.612768446354813 0.446408875630491 0.470147561228009 0.467852295540205 0.650621201192923 0.537955341153576 0.499860070242071 0.458526074360386 0.488425982721721 0.446860852213053 0.66980857024604 0.434343206062445 0.521395497185812 0.599273601528958 0.686576575896932 0.570870418378213 0.678346247792383 0.527627844672547 0.568762952550546 0.914146326870075 0.557563064162548 0.704574023979328 0.808655817899929 0.84126006068565 0.844501620423365 myo-Inositol 1-phosphate 0.052379185307926 0.0663204294818509 0.0493936633933442 0.0909331305555556 0.060516261707989 0.0552662513751375 0.0846606533776301 0.0537528816846772 0.0537741846323936 0.0474055156462585 0.0804755972789116 0.086939864902123 0.0653393573967733 0.0314705111473627 0.0443907098007098 0.0559304385234527 0.0764068406517537 0.0582655235745614 0.0768259447634673 0.0886855309250137 0.0649586585034014 0.05046521893815 0.0776022295442065 0.0668396868191721 0.0594751979251979 0.0585653685368537 0.0620035194307608 Nicotinic acid 0.00855276442971555 0.0114680770296481 0.0117894244408074 0.00927551388888889 0.00848012121212121 0.0103198734873487 0.0101002464008859 0.00950578276530895 0.00877057766721946 0.00852127891156463 0.00981795646258503 0.00903483595257789 0.0106890866830736 0.0085770935290919 0.0113991373191373 0.0112963252844852 0.00912908588787628 0.00917368969298245 0.0098805222860268 0.0110847263273125 0.00952068299319728 0.00985703338806787 0.00963306974190005 0.0144292211328976 0.0113868604968605 0.0117416556655666 0.0119808182813355 Oxoglutaric acid 0.0236643120143884 0.0419435087300731 0.0370893527545493 0.040572437357631 0.0429365010636495 0.0748193839885127 0.0655779898440279 0.018920807321105 0.0219242436262121 0.0821315234066292 0.0480929756868579 0.0432286326356427 0.0524423282835739 0.0682751470604629 0.0884390292135167 0.0825666538325124 0.0636124505305988 0.0214121508212445 0.0603496274813554 0.0577267337694641 0.114758105155502 0.0553327273883397 0.167927107061503 0.135231586940015 0.0588003037205771 0.0676203041716472 0.0618962337900363 Pentonate-4 0.00205885006465401 0.00171085674062763 0.0025486860248753 0.0021940446427462 0.00261219825370366 0.00119274004801658 0.00216937466689376 0.00168122373359329 0.00184552263239983 0.00147813955525727 0.00134162060140287 0.00112326795846159 0.00162764831558403 0.000926509550003884 0.00189613414089908 0.00128801586132987 0.00213923983523518 0.00119396272094133 0.00151975333378958 0.00150319412554685 0.001512671490591 0.00230141926502288 0.00197474164883624 0.00226097785651917 0.00215078203200493 0.00168676011307193 0.0022703127825324 Phenylalanine 0.101218670101988 0.102612423063295 0.116440237855569 0.190338525591521 0.13127819174672 0.195602555334291 0.0939178955248904 0.0768974386523403 0.0736310598567364 0.205848331125189 0.138045255813171 0.165716563987087 0.0951888267480744 0.0754511690733289 0.156897388466658 0.090943140889526 0.0879149499728485 0.0927209998657007 0.17576831209559 0.130042233098383 0.183186916762201 0.104018292845344 0.115407091016776 0.141736236486102 0.0999272850453122 0.102226325974355 0.101016888392669 Phosphate 6.76510449888388 6.79501336977149 8.30693375047095 6.78917670989656 6.80167347141889 6.32804389331939 8.16234234657056 5.77637541163303 6.4432840967311 5.84893647285686 7.50707988392207 6.64891611508713 6.2835174428656 5.02982968219079 9.38092308486009 6.87180554725316 7.78665027573829 6.04848266741425 7.97382725496909 7.67751768097953 7.73403978788366 6.83877705956127 8.13875815806482 9.52405952283646 7.68458329397653 8.21711127110858 8.77639485987172 Pipecolic acid 0.635937137941429 0.285293955399005 0.111581733606492 1.12547854674411 0.567744869757216 0.535766686748466 0.342437381916256 0.0711949143407381 0.428780364943273 0.887395142939117 0.741362028608871 0.487259615019831 0.629849505537916 0.18852568589568 0.116964187174251 0.124173603182099 0.1563014676595 0.153439825647003 1.04427321182545 0.590805986341589 0.370941044191655 0.57562347593815 0.222471827842873 0.150993806051614 0.213566124635983 0.108363811629494 0.173872163258481 Proline 1.15628791838479 2.06173594335066 2.05580551941322 1.26421496481256 1.24381010773277 1.24172819391049 2.04555740663871 1.16544484746919 1.65229207847408 0.869269855515769 1.46386101847624 1.3452244363681 1.46294746462489 1.38887916453283 1.80000242215769 0.946595929409496 1.70046600736113 0.684173310880533 1.62525127072592 1.52360145782856 1.48045699336212 1.39116795218618 1.45715034342132 2.25259869459818 1.63557129853046 1.93746702543836 1.64708351653912 Putrescine 0.029610040075178 0.0533745160512407 0.0272619324574543 0.0377423663064561 0.0307138489863495 0.0213646302286089 0.052893651806254 0.0396242698877633 0.0449984215801017 0.0270943593397459 0.0332099275620473 0.0240202361479813 0.026494196556735 0.016809742907549 0.0231768381394316 0.0286749127735754 0.045854433234781 0.0305195618410115 0.0312992470969145 0.0380378009546468 0.0300630193224422 0.0256580770296481 0.0263793289976596 0.0347037363019467 0.0393839861171532 0.0498764365214576 0.0429937198601744 Pyruvic acid 0.00464863780413953 0.00328148239267303 NA 0.00538044843049328 0.0050863432531594 0.00381121520223771 0.0219617120808069 0.00374263146319552 0.00575496211022615 0.00937204356181935 0.0256953527958269 0.0126955754116177 0.0104239525892355 0.0132564539608922 0.00979915749422476 0.0104640452836388 0.0144197413443998 NA 0.0112732850936407 0.0436320955473577 0.0243855404045026 0.0315415847489452 0.0418410029476733 0.019243823089774 0.0167415226069935 0.0295589397504773 0.017988468930173 Quinic acid 0.00266816152660264 0.00469973303283822 0.0136510695587525 0.0153208618403606 0.0104595856591517 0.00979456298851842 0.0103074265838877 0.00586824373698477 0.00410441296566755 0.00883742503206533 0.0122917136687611 0.00740401115210569 0.00593273435781771 0.00497434140428608 0.00609789568262122 0.00606385159012941 0.00971055741534235 0.00300720962609387 0.0176479827812486 0.0167959394549799 0.0143463861153053 0.00849509022054492 0.0102102230802399 0.00911855439603579 0.0129457276760379 0.0187529032139491 0.0135775408125009 Raffinose 185.912528777836 116.806659720648 84.4752258468482 123.218818869949 163.889732988981 96.0707139651465 94.6441977373402 113.233518293912 97.9567445788733 81.3125261286333 95.0565094867037 100.800500814598 143.882766394461 50.2891558344456 71.0179688283324 108.721148197209 91.6245522394617 137.235051441637 13.6645714134785 17.3261326006369 15.6460897649969 62.8080289097875 26.6629905521442 21.7386349400871 41.9834613828705 26.4359325370037 17.111700148032 Serine 0.0493017342760171 0.0687649119407752 0.0482296390795687 0.112154911542578 0.0921511419726225 0.0635422452210487 0.453537487947775 0.0452074200527229 0.0525592877013383 0.233151677218299 0.350822828739098 0.318523702895687 0.251029427703758 0.174656549636679 0.200839214748961 0.415150220318581 0.391221794449222 0.0404497606803096 0.558327266028778 0.537501797727154 0.453481300836943 0.405769651274302 0.389644403941587 0.510416940375192 0.493253209863847 0.5036172709663 0.593613122875411 Sorbitol 0.118678420724101 0.114005570487668 0.290953648179475 0.0711400270535162 0.0604439919374114 0.0681497606137097 0.042110199111687 0.0885261458179826 0.132120105501751 0.0216816082863846 0.0311122653477074 0.0278767081641231 0.0274929766502309 0.083644004995427 0.18645470335762 0.0274915772974012 0.030283969905263 0.0891971292593097 0.0137133620170185 0.0175674040912144 0.0138712427236954 0.0194460252053647 0.071171488910128 0.103290398404688 0.0169160679134062 0.0336395423852324 0.0392384934948072 Stigmasterol 0.170343538660141 0.170305244640337 0.203092655324224 0.216790439276486 0.228822858607214 0.222173612710108 0.235727935306086 0.2065180717457 0.18373224317688 0.191120645467489 0.250862331909508 0.262184007540347 0.147661254936376 0.121660912781213 0.206013116710791 0.203583835176113 0.202305928594825 0.209519073847409 0.265580759422834 0.334556586601494 0.216813289036545 0.139307544455901 0.205301457160007 0.245410650048133 0.214464443301653 0.241338808299435 0.228329832868726 Succinic acid 0.0233435889394089 0.0342836949488589 0.0595581681756661 0.0655582481000102 0.0266881863619829 0.0421421249492983 0.025657639051605 0.0280144399283169 0.0250034802904183 0.0322674263794545 0.0286735042075913 0.0374320530427492 0.0323302785880768 0.0313190766210203 0.031279817872825 0.0432180286127233 0.0245289655539298 0.015562313218802 0.0360748829205249 0.0601396777568752 0.0318992468517578 0.0208310784553301 0.02634483176519 0.0810574528588146 0.0440155313760395 0.0220016722044033 0.0367627576753242 Sucrose 294.176993939178 253.576516653408 259.290563034921 206.659041099164 292.554190586214 208.693492198682 370.855756855881 354.992510003367 304.863243697879 158.420106444298 250.274136376271 313.59566856699 351.017759371481 163.5486921948 204.449098189098 331.480357647003 271.237771482363 326.153802584418 310.299465864552 420.67290734561 358.476755292225 306.876993896805 318.884790408201 400.614220664371 461.333016183339 396.690806510759 311.993903867319 Sucrose 6'-phosphate 0.0782806209445918 0.0496923084744815 0.0679481924153015 0.0399349643221203 0.0595346374504006 0.0448098020811255 0.0307687169171061 0.0590231099112565 0.0739371440453188 0.0171702927042377 0.0190324907944829 0.0213009715614036 0.0258946145760424 0.0158401554494615 0.0317814645337581 0.0261477311211096 0.0208634899883199 0.0623504144535651 0.0238745349499389 0.0355519149555847 0.024357336329027 0.0202777401163988 0.0276115301099809 0.0298252333553197 0.0329377584423456 0.0298562792059022 0.0363822730399763 Threonic acid 0.0089119884009942 0.00889406483790524 0.00731328968903437 0.0160487416666667 0.017088826446281 0.0108473349834984 0.00447991694352159 0.00948655029093932 0.00861692371475953 0.00734627755102041 0.00948868571428571 0.00510091811414392 0.00348347826086957 0.00309672104404568 0.00396320229320229 0.00344139050791008 0.0045559072079536 0.00865439967105263 0.00793008203445447 0.00920252052545156 0.00741602448979592 0.00540911330049261 0.00515536243822076 0.00514468954248366 0.00552533988533988 0.00508476072607261 0.00595446633825944 Threonolactone 0.0000792184479425573 0.000105142698808534 0.000123867975995636 NA 0.0000436914600550964 0.0000623322332233223 0.000181741417497231 NA 0.000214582642343836 NA NA 0.000240733388475324 0.000209948044845502 NA NA 0.000279347765750763 0.000316542391604529 NA 0.00109046486190867 0.000853921729611385 0.000632552380952381 0.000519102353585112 0.000391257550796266 0.000339278322440087 0.000844215124215124 0.000684221672167217 0.000330054734537493 U_1018.4_299 0.00177619655996915 0.00149208002322837 0.00309784356294865 0.00138363466799231 0.00440563592052996 0.00198745376123305 0.0054713156360687 0.00134805568041183 0.00645150831533179 0.00222208588189917 0.013310309001054 0.00485098957904325 0.00458368382988203 0.00409299402956039 0.00388138790333146 0.00395757034645882 0.0073524309722517 0.00461233595412294 0.00554577318560021 0.00404751627042455 0.00492545413819126 0.00692901444817546 0.0277392825016398 0.0044690856938385 0.00181015445550311 0.00620923652925636 0.00304630287243115 U_1205.8_198 0.000942124460300421 0.0000630967750867675 0.000213040191115029 0.000556642719374793 0.000770191316771421 0.000743975729822513 0.000689922806723635 0.000215181168239905 0.000712925489697743 0.000314178551487435 0.00156069152916841 0.00224121633777649 0.0015971430238247 NA 0.00108555749322848 0.00253886891701477 0.00151608811395607 0.0000324092117263858 0.00196381362592152 0.000564504852228647 0.000648364791343254 0.00133947657781016 NA NA 0.0000194434271846539 0.0000421108289980507 0.00101132315518511 U_1240.7_286 0.000636278619867639 NA 0.00146733193677435 NA 0.00149342946690146 0.001247686838473 0.000456206051637532 0.00146762414796307 0.000850347475594816 0.000893018942868899 0.000670884279017967 0.000559341918367712 0.000415772049259603 0.000899127165911539 0.000296061702150858 0.000656323083951418 NA 0.000478060561089783 0.000306457790280204 NA 0.000386877954632272 NA 0.000853223405006704 NA 0.000845763402640318 0.00117436473859228 NA U_1243.4_336 NA NA NA NA NA NA 0.00198300742610321 NA NA 0.00120583023137153 0.0018071745564396 0.0019088600395666 0.00272972497329422 0.00109784334492991 0.00108688193733723 0.0032447365360643 0.00168077990991076 NA 0.00183591709545416 0.00171595018190728 0.000945101734413871 0.00163352883854531 0.000902060289009436 0.00164378317369592 0.00326053891748978 0.00171094347620948 0.00137431682190152 U_1290_198 0.00301957991499202 0.0179617522048415 0.02715872073948 0.019657570896797 0.0190677915370862 0.0205942552598508 0.0198800856053213 0.0114972828567705 0.0162274374782264 0.0140577276780781 0.0320326727683287 0.0274317240866303 0.0166172324482557 0.00678971431399178 0.0203809205367193 0.0223226005601017 0.0225823918664548 0.0110682818373374 0.0329573482680628 0.0150068181000991 0.0203548183629705 0.028111042134556 0.0119488058957682 0.0137097908711306 0.0237157409814343 0.011542400048744 0.0180741534774496 U_1295.4_158(isoleucine) 0.000695554578525823 0.000619798154420071 0.000611003885033921 0.000538975484676078 0.000121568849657677 0.000465359175780911 0.00068196358300426 0.000573110760403644 0.000158878786422432 0.000435799920514775 0.000373997284015016 0.000548008118571472 0.000774300898658678 0.000438919848712485 0.0000922822819053554 0.000307343047525528 0.00073704584730134 0.000619257025932846 0.000400786860480856 0.00052545739896171 0.000416416188258105 0.000596509915542908 0.000160686928063916 0.00023579356510746 0.000773958740040774 0.000646789779546024 0.00061594365405504 U_1347_183 0.0202449901063362 0.0170205127750654 0.0213066895025807 0.0258702968346747 0.0157669476847281 0.0201302093225017 0.0166612590970877 0.00959268623222479 0.0121742333862825 0.0141862950309578 0.0301670836670025 0.0232030058065111 0.0189262371828608 0.00804236557862223 0.0209731096716571 0.0250562641238337 0.0163982734889027 0.0148331115300707 0.0288837390185075 0.0236406870609682 0.0179902714180782 0.022845977522194 0.0103467784122784 0.0178655842418768 0.0196341537565725 0.0108044130424228 0.0169411086611428 U_1434.1_255 0.0826517546367674 0.0580443436910116 0.0996516665728993 0.0761046967293304 0.0732271148998512 0.0748335769505284 0.0763924013200223 0.0433032689344526 0.0571483176239827 0.0569200846721364 0.115304860236564 0.100094583208034 0.0712138925878621 0.0316338923607097 0.0807248839680272 0.0858401977990876 0.0672397590170079 0.0581698764962959 0.110913348429964 0.0817054992760236 0.0727533914448574 0.0852085317666408 0.0473453814712807 0.0701677647414834 0.0868764486805182 0.0557571974088741 0.0671470142268332 U_1462.7_232 0.00196226831600358 0.00187065937323778 0.00198936218471821 0.000944024106772718 0.00119296998386157 0.000639957938904539 0.00170424802168427 0.00151861960484807 0.00156090982756811 0.000815938526929885 0.00126415360782032 0.00121340075218432 0.00181166231343349 0.00117282409328991 0.00123627875474848 0.0019666408635082 0.00207089219577555 0.00181784859670865 0.00130066211020995 0.0012871641289309 0.00102305145768489 0.00196105045050448 0.00127770861829192 0.00192176226419531 0.00212669142743114 0.00142868280490571 0.00200096266923486 U_1488.1_200 0.0042655892693865 0.00589408632477467 0.00348014055916157 NA 0.00254673600696226 0.00422062613196493 0.00377762037127615 0.00372711552283464 0.00334146102104817 0.00335786746512568 0.00508039258364966 0.00500755111491824 0.00464380862745696 0.00386598828882338 NA 0.00483063836078155 0.00440650028350135 0.00242477820787252 0.00515327610361671 0.00437943073642139 0.00428560838329917 0.00605191154790499 0.00369168903968016 NA 0.00419261911163567 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0.00250754860118949 0.00120859186295446 NA 0.00395314604233955 0.00082546072679442 0.00717671113248479 NA 0.00915720616416014 0.0648092506564551 U_2820.4_315 NA NA NA NA NA NA 0.00269600722253431 NA NA 0.00094985179367411 0.00239500032955097 0.0029359745461786 0.00117627389077446 0.000616884413744635 NA 0.00274251783916897 0.0023677061206489 NA 0.00379648811603937 0.00225193525114019 0.00140047145451592 0.00167401042069702 0.00124643125180615 NA 0.0022752388454932 0.00239630127330696 0.0042980483086534 U_2829.4_479 0.0148961679492823 0.00805986177420053 0.00556938276826087 0.0123271715405516 0.0100753959668572 0.00561166389643832 0.0184164935968067 0.00297871966707974 0.0082668391698026 0.00278994638438811 0.0149045353088993 0.01289220133417 0.00951867671465078 0.00164293508458158 0.00633211787157208 0.0180250073758736 0.0204543373207312 0.00568432470547489 0.00629083696960627 0.0014269623790467 0.00382467158759889 0.00920900607973277 0.00363746336962855 0.00132940504272405 0.0106718041769714 0.00859909283449631 0.0145134365735465 U_2834.5_204 0.00991642490597048 0.00592727862182696 0.00278801570583663 0.00839888478614192 0.00591367193062112 0.00424680761387229 0.0127437980347484 0.00232694096025897 0.00551842567651027 0.00226482383629494 0.0152996700237767 0.00775150574617248 0.010176008416973 NA 0.00453360624238691 0.0113651727326534 0.0191722146258981 0.00256225720592842 0.00642834802803045 NA 0.00195074274973456 0.00753031275992771 0.00238772977451626 0.0064691876234538 0.00564075285516685 0.00707993403564576 0.0118642846808986 U_2841.2_361 0.00629085863571059 0.0140010372943176 0.00418991278102701 0.0111774958171245 NA 0.0152615972599236 0.0223416914961725 0.0125249874343985 0.0161307309627819 0.00709719616176116 0.0182991740607185 0.0136600855972549 0.00218443922786551 0.00723715138001556 0.00679729855009966 NA 0.00821894812450008 0.00195168062216769 0.00353424632056648 0.0109196520294382 0.00950054512015056 0.0119302100327583 0.0100872814682465 0.00618231807728589 0.0168316530099885 0.00750228570444265 0.00299877424676284 U_2872.3_361 0.00748734125806581 0.007527726377176 0.00682676583247852 0.0102629152926328 0.0101001099140945 0.0104521808613331 0.00684142449598274 0.00629642268824784 0.0056877417554714 NA 0.00953029396217419 0.00931274910571461 0.00725953313892861 0.00544621750666541 0.00794383033592956 0.0076969940356074 0.00794211954476294 0.00698214522147858 0.0109746740841884 0.0112019217469426 0.00995221945386413 0.00558984010512827 0.00724053139674338 0.0109458196681961 0.00810702567087302 0.00765003244538361 0.0093717160684773 U_2910.9_433 0.114736313685053 0.0764653374471669 0.0385646183201021 0.0484038159216215 0.0578618874388798 0.0485614884968069 0.123567562364551 0.0434795113935467 0.0810182359479156 0.0196305228119675 0.0509196628889902 0.0548304205501058 0.0902836432569745 NA 0.0412906983572801 0.119786145386703 0.107976072588054 0.0463676743356398 0.0339637483699024 0.0104643790989511 0.0244510386206058 0.0725185198883658 0.0280565243617097 0.0271965360748966 0.0740203844482844 0.0711120311346779 0.0738041780408164 U_2922.1_251 0.000664953156346838 0.000457609185739905 0.000579371809348115 0.000635484135679029 0.00105943943108483 0.000366437308012417 0.000846464400698624 0.000908866431015925 0.000583741649042475 0.00039650482991512 0.00102206415214347 0.00130161621664555 0.000831414702153682 0.000518828585415347 0.000528376854388262 0.00127222764934409 0.000492268123514423 0.000759460463576639 0.00127715766340844 0.000777000135902862 0.000830779384078166 0.00114208817495459 0.00120293684185776 0.000840293292334839 0.00113766466331857 0.000966091605642232 0.00161900208607985 U_2932.3_204(479) 0.0181695252570047 0.0188406789147432 0.00333862864161981 0.0199656415442285 0.00774248221815685 0.00689913654525446 0.022248921654929 0.00293394239716151 0.0090618553795187 0.00166332726126417 0.0183690395071845 0.0120993673661092 0.0152277063757905 0.00232465782073189 0.00825068616235624 0.0218094740843193 0.0398773447344584 0.0027036151585659 0.00922014807840009 0.00234773554880065 0.00336705690693472 0.0141306920156302 0.00295077117436307 0.0026890809194508 0.00780562167026881 0.010300178670437 0.0181618478512546 U_3005.1_204 0.00430627234925485 0.00363797518760035 0.0011856443092073 0.00494467671290659 0.00413109466152188 0.00404440108276146 0.00653402824180919 0.00423125779919929 0.00148826174584345 0.00403336541902339 0.00588132399935243 0.0031065618951544 0.00572459174633175 0.00324960250899073 0.00270164818359494 0.00519689319274494 0.00582810169865363 0.0049674733980669 0.0115910129114279 0.0121525808850841 0.00817664761734977 0.00675869523906459 0.00416856042724797 0.00650251686533223 0.0111586549371504 0.0089265968601857 0.0105436988921335 U_3032.5_204 0.00694534176444125 0.0046974791583723 0.00415022499846027 0.00506200800706988 0.00662054643207939 0.00552885547802633 0.0072403131524076 0.00543867948110313 0.00574147259803649 0.00393290144188776 0.00646148410186699 0.00634277554893726 0.00503205782550319 0.00279543188903417 0.00328557898205961 0.00666406961324341 0.00550228572970241 0.00658736043786846 0.00731449167032699 0.0065773860215443 0.00497890659585091 0.00594846577912293 0.00363160157469598 0.00436463850197102 0.00853042087379316 0.00676647178992614 0.00570176720591961 U_3054.3_204 0.0103523408880775 0.00844479298933748 0.00928437940582922 0.0136769479131823 0.0112769256015378 0.0152924162431258 0.0798557661451453 0.00884158240473996 0.0106362403457465 0.00902983917179216 0.0134924255144495 0.0151066922066208 0.0206284155255916 0.00488382210934482 0.00803227076318624 0.00826033035744188 0.00733466294484084 0.00940759779558573 0.0151525806402422 0.0120690103061458 0.0125531795696388 0.0110165054992842 0.012709645717076 0.0225795475987032 0.025794816919885 0.0158292540933898 0.0103684562684314 U_3088.6_268 NA NA 0.00031905432672632 NA 0.000104765764419317 0.0000713554567260011 NA 0.000164907272378151 NA 0.000204774673058119 NA 0.0000565367886375396 0.000142964111893154 0.000130058577169461 0.0000962900466063408 NA NA 0.000196736907825004 0.000220916983776131 0.000149600046782944 0.0000367565633128417 NA 0.0000519698821774566 0.000192833470868056 NA 0.000159334825669922 NA U_3110.1_433 0.00319048554950234 0.00280931413842482 0.0031279074610283 0.0032579279490471 0.00311979099927855 0.00351381806596902 0.00454908244088744 0.00326165621233337 0.00280581011665149 0.00497484226982689 0.00338400591290773 0.00338305420817918 0.00334426886500697 0.00278285464429688 0.00285232561922242 0.00547206874854028 0.00619309814358153 0.00373282751092302 0.00457518961136795 0.00676518704399986 0.00548038066041876 0.00268242790734495 0.00377410121302458 0.00479570315167244 0.00742215127211181 0.00795938019777366 0.00460783279071129 U_3396.9_284 0.00418774503967112 0.00321998619925819 0.00468465670435527 0.00152205963846846 0.00454207784498655 0.00376578896965469 0.00585637462688281 0.00717779363256749 0.00374026742327079 0.00287628048503499 0.0058312027554046 0.00458270392374921 0.00466890024478967 0.00256842614829716 0.00394257760449709 0.00846536384138531 0.00641232363943242 0.00504190724558004 0.00218997867556641 0.00465164835601592 0.00152213658559757 0.00400112995178842 0.00264174450330599 0.00235099300824312 0.00424823108472925 0.0074211798261663 0.00355220736280598 U_3418.0_284 0.00660805578333845 0.00312780227082803 0.00313771931200928 0.00262318915453752 0.0039715035158057 0.00276292213140567 0.00142681048891809 0.0046425631457518 0.00362965475063708 0.00215692892732957 0.0013438241173615 0.00365198711475259 0.00197952787461221 0.00364968195872961 0.00102017572693247 0.00309995540260923 0.00765817313924255 0.00123544433676567 0.0000945259275843307 0.000279656572529862 0.000107966072449602 0.00032802565366542 0.000140411950031622 0.00160895035699591 0.00170864592214641 0.000290832532407026 0.00120442529483859 U_3442.3_361 0.00448023015565409 0.00322658371662823 0.0037084715149948 0.00459545049587809 0.00392120875223533 0.00326570312680483 0.0137129021327766 0.00652551709660041 0.00471516711707663 0.00653980559990732 0.00462708038393864 0.0087176442973536 0.00662160914230753 0.00596929508956476 0.0098812138635829 0.0108610528693592 0.00831304849403048 0.00329553067988205 0.0088298667248104 0.0101381965314139 0.00803435124537774 0.00611033935917913 0.0090632025764869 0.007654551337342 0.0085453615726861 0.0132406377588181 0.00864291292166925 U_3471.6_361 0.00153280565884495 0.00196190163473835 0.00126601878199402 0.000172668966862486 0.00178696613464657 0.0000692694431324166 0.0024120603049907 0.000553761071497011 0.0011833626911235 0.00196411341018494 0.00137455675263633 0.00208830740369664 0.00319263625963108 0.00172252554431935 0.00277199404577214 0.00291808933741143 0.00184641236457017 0.000251090826335902 0.00415079194912268 0.00272481937706903 0.00233347386466505 0.00304744787786886 0.00260853128039938 0.0036605782010463 0.00335143288164813 0.00365813280183783 0.00355395052307479 U_4768.9_284 4.26740216600463 3.09302501470752 2.37350026344841 2.54327817327636 3.23214191179459 2.17881056620212 3.74040930921611 3.02583645223333 2.76650981234772 1.96607239845107 2.8677176554997 2.87102655159655 3.39398809469229 1.59145301289748 1.94583871366421 3.34928052970882 3.01719336287797 3.62831169582593 2.77164286289297 3.41111049713201 2.53839145018075 3.62846389420564 2.28601568126477 2.61700882747193 4.52733541183132 4.0488824993756 3.49028409139437 Uric acid 0.00036882905274786 0.000274452756996398 0.000101871249318058 0.000173430555555556 NA 0.000304312431243124 0.000339166666666667 0.000183604876697146 NA 0.000368127891156463 0.000440413605442177 0.000230204025365316 NA 0.00020126155519304 0.000301233961233961 NA 0.000365291355979011 0.000183689692982456 0.000294582991523106 0.000409529282977559 0.000169719727891156 0.000873453749315818 0.000549288852278968 0.00127206427015251 0.000386778596778597 0.000449774477447745 0.00043223864258347 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Metabolite_fullname Retention Index Characteristic_m/z PubChem CID Software Mode KEGG ID 2,4-Dihydroxybutanoic acid 2-4-dihydroxybutanoate!1416.5/219_OA 1414.1 1416.5/219 192742 AMDIS Splitless NA 3-Indoleacetonitrile beta-indole-3-acetonitrile!1875.1/228_OTHER 1875.1/228 351795 TL Splitless C02938 3-Phosphoglyceric acid Glycerate-3-P!1805.2/299_PHOSPHO 1804.8 1805.2/299 NA AMDIS Splitless C00597 Allantoin Allantoin$sum!sum_OTHER sum NA AMDIS Splitless C02350 alphaaminobutyrate alphaaminobutyrate!1173.1/130_AA 1172.9 1173.1/130 NA AMDIS Splitless NA alpha-Linolenic acid Linolenic acid!2214.4/335_FA 2214.4/335 5280934 TL Splitless C06427 alpha-Tocopherol alpha-Tocopherol!3146.6/502.4_APO 3146.6/502.4 14985 TL Splitless C02477 Amidosulfonic acid Sulfamate!1408.4/298_GLUCOSINOLATE 1407.9 3012.2/315 NA AMDIS Splitless NA Aminoadipic acid a-Aminoadipate!1719.2/260_AA 1719.2/260 469 TL Splitless C00956 Aminomalonic acid Aminomalonate$3tms!1468.9/218_OA 1467.4 1468.9/218 NA AMDIS Splitless C00872 Azelaic acid Azelaic acid!1799.4/317_OA 1797.6 1799.4/317 NA AMDIS Splitless C08261 beta-Alanine beta-Alanine$sum!sum_AA sum 239 TL Splitless C00099 beta-Sitosterol beta-Sitosterol!3344.6/396_APO 3348.1 3344.6/396 222284 AMDIS Splitless C01753 Campesterol Campesterol!3262.1/382_APO 3262.1/382 173183 TL Splitless C01789 Catechin Catechin!2871.3/368_FLAVO 2871.3/368 9064 TL Splitless C06562 cis-Aconitic acid Aconitate!1748.1/375_OA 1748.1/375 444212 TL Splitless C00417 Citric acid Citrate!1819.8/273_OA 1819.8/273 311 TL Splitless C00158 D-Arabitol Arabitol!1726.8/319_OTHER 1726.8/319 94154 TL Splitless C01904 Dehydroascorbic acid Dehydroascorbate$sum!sum_OA sum 440667 TL Splitless C05422 D-Fructose Fructose$meox1!1870.2/307_SUG 1870.2/307 439709 TL Splitless C00095 D-Galactose Galactose$meox1!1880.7/319_SUG 1880.7/319 439357 TL Splitless C00124 D-Glucose Glucose$meox1!1888.1/160_SUG 1888.1/160 5793 TL Splitless C00031 D-Glucuronic acid Glucuronate$meox1!1929.6/333_OA 1929.6/333 NA TL Splitless C00191 Digalactosylglycerol Digalactosylglycerol!3112.8/204_SUG 3112.8/204 NA TL Splitless NA D-Maltose Maltose$meox1!2731.2/160_SUG 2731.2/160 10991489 TL Splitless C00208 D-Mannose Mannose$meox1!1878.1/319_SUG 1878.1/319 185698 TL Splitless C00159 D-Ribose Ribose!1679.1/307_SUG 1679.1/307 5779 TL Splitless C00121 D-Xylose Xylose$meox2!1656.7/307_SUG 1656.7/307 135191 TL Splitless C00181 Erythritol Erythritol!1500/205_OTHER 1500/205 222285 TL Splitless C00503 Erythronic acid Erythronate!1538.6/292_OA 1538.6/292 2781043 TL Splitless NA Ethanolamine Ethanolamine$3tms!1269.8/174_OTHER 1269.8/174 700 TL Splitless C00189 Fructose 6-phosphate Fructose-6-P$meox!2303.4/299_PHOSPHO 2303.4/299 69507 TL Splitless C00085 Fumaric acid Fumarate!1358.8/143_OA 1358.8/143 444972 TL Splitless C00122 Galactinol Galactinol$1!2992.0/433_SUG 2992.0/433 381832774 TL Splitless C01235 Galactitol Galactitol!1940.1/307_OTHER 1940 1940.1/307 NA AMDIS Splitless C01697 Galactonic acid Galactonate!1996.4/292_OA 1996.4/292 128869 TL Splitless C00880 Galactosylglycerol Galactosylglycerol$3!2309/337_SUG 2309/337 656504 TL Splitless C05401 gamma-Aminobutyric acid GABA$sum!sum_AA sum 119 TL Splitless C00334 gamma-Tocopherol gamma-Tocopherol!3005.8/488_APO 3005.8/488 92729 TL Splitless C02483 Gluconic acid Gluconate!2001.0/333_OA 2001.0/333 10690 TL Splitless C00257 Glucose 6-phosphate Glucose-6-P$meox1!2315.5/299_PHOSPHO 2315.5/299 5958 TL Splitless C00092 Glutamic acid Glutamate$3tms!1622.2/246_AA 1622.2/246 33032 TL Splitless C00025 Glutamine Gln$sum!sum_AA sum 5961 TL Splitless C00064 Glyceric acid Glycerate!1337.5/292_OA 1337.5/292 439194 TL Splitless C00258 Glycerol Glycerol!1278.1/205_OTHER 1278.1/205 753 TL Splitless C00116 Glycerol 3-phosphate Glycerol-3-P!1762.7/299_PHOSPHO 1762.7/299 439162 TL Splitless C00093 Glycine Glycine$sum!sum_AA sum 750 TL Splitless C00037 Histidine Histidine$sum!sum_AA sum 6274 TL Splitless C00135 Inositol-P-glycerol Inositol-P-glycerol$8tms !2791.5/299_PHOSPHO 2787.8 2791.5/299 NA AMDIS Splitless NA Inositol-scyllo Inositol-scyllo!2029/318_OTHER 2029/318 NA TL Splitless NA Isoleucine Isoleucine$2tms!1300.3/158_AA 1300.3/158 6306 TL Splitless C00407 L-Alanine Alanine$2tms!1109.1/116_AA 1109.1/116 5950 TL Splitless C00041 L-Arabinose Arabinose!1662.9/307_SUG 1662.9/307 439764 TL Splitless C00259 L-Arginine Arg$sum!sum_AA sum 6322 TL Splitless C00062 L-Asparagine Asn$sum!sum_AA sum 6267 TL Splitless C00152 L-Aspartic acid Aspartate$3tms!1515.6/232_AA 1515.6/232 5960 TL Splitless C00049 L-Cysteine Cystein$1!1556.7/220_AA 1556.7/220 5862 TL Splitless C00097 Leucine Leucine$2tms!1278.9/158_AA 1278.9/158 6106 TL Splitless C00123 L-Homoserine Homoserine$sum!sum_AA sum NA TL Splitless C00263 Linoleic acid Linoleic acid!2208.9/337_FA 2208.9/337 5280450 TL Splitless C01595 L-Threonine Threonine$3tms!1389.9/218_AA 1381.8/247 6288 TL Splitless C00188 L-Tryptophan Tryptophan$sum!sum_AA 1389.9/218 6305 TL Splitless C00078 L-Tyrosine Tyrosine$sum!sum_AA sum 6057 TL Splitless C00082 L-Valine Valine$2tms!1213.6/218_AA 1213.6/218 6287 TL Splitless C00183 Lysine Lys$sum!sum_AA sum 5962 TL Splitless C00047 Maleic acid Maleate!1309.4/245_OA 1309.4/245 444266 TL Splitless C01384 Malic acid Malate!1483.7/133_OA 1483.7/133 222656 TL Splitless C00149 Malonic acid Malonate!1201.8/233_OA 1201.8/233 867 TL Splitless C00383 Mannitol Mannitol!1930.6/307_OTHER 1930.6/307 6251 TL Splitless C00392 Melibiose Melibiose$meox1!2854.8/361_SUG 2854.8/361 6602503 TL Splitless C05402 Methionine Methionine$2tms!1515.7/176_AA 1515.7/176 6137 TL S30 C00073 Monopalmitine Monopalmitine!2593.3/371_APO 2593.3/371 NA TL Splitless NA Monostearin Monostearin!2774/399_APO 2774/399 NA TL Splitless NA myo-Inositol myo-Inositol!2086.7/318_OTHER 2086.7/318 NA TL Splitless C00137 myo-Inositol 1-phosphate myo-Inositol-1-P!2417.4/299_PHOSPHO 2417.4/299 NA TL Splitless C04006 Nicotinic acid Nicotinate!1302.4/180_OA 1302.4/180 938 TL Splitless C00253 Oxoglutaric acid 2-Oxoglutarate!1573.6/198_OA 1573.6/198 51 TL Splitless C00026 Pentonate-4 Pentonate-4!1782.9/292_OA 1782.6 1782.9/292 NA AMDIS Splitless NA Phenylalanine Phenylalanine$sum!sum_AA sum 6140 TL Splitless C00079 Phosphate Phosphate!1274.7/299_PHOSPHO 1274.7/299 1004 TL Splitless C00009 Pipecolic acid Pipecolate!1371.2/156_OA 1371.2/156 849 TL Splitless C00408 Proline Proline$2tms!1303.1/142_AA 1303.1/142 145742 TL Splitless C00148 Putrescine Putrescine$sum!sum_OTHER sum 1045 TL Splitless C00134 Pyruvic acid Pyruvate!1055.1/174_OA 1055.1/174 1060 TL Splitless C00022 Quinic acid Quinate!1857.9/345_OA 1857.9/345 6508 TL Splitless C00296 Raffinose Raffinose!3356.6/217_SUG 3356.6/217 439242 TL S30 C00492 Serine Serine$3tms!1365.3/218_AA 1365.3/218 5951 TL Splitless C00065 Sorbitol Sorbitol!1938.2/307_OTHER 1938.2/307 5780 TL Splitless C00794 Stigmasterol Stigmasterol!3302/484_APO 4405/361 5280794 TL Splitless C05442 Succinic acid Succinate!1320.9/247_OA 3302/484 1110 TL Splitless C00042 Sucrose Sucrose!2641.2/451_SUG 1320.9/247 5988 TL S30 C00089 Sucrose 6'-phosphate Sucrose-6-P!3012.2/315_PHOSPHO 2641.2/451 NA TL Splitless C02591 Threonic acid Threonate!1560.0/292_OA 1408.4/298 5460407 TL Splitless C01620 Threonolactone Threonate-lactone!1381.8/247_OA 1560.0/292 2724794 TL Splitless NA U_1018.4_299 U1018.4/299!1018.4/299_U 1017 sum NA AMDIS Splitless NA U_1205.8_198 U1205.8/198!1205.8/198_U 1203.8 1018.4/299 NA AMDIS Splitless NA U_1240.7_286 U1240.7/286!1240.7/286_U 1240.1 1205.8/198 NA AMDIS Splitless NA U_1243.4_336 U1243.4/336!1243.4/336_U 1242.9 1240.7/286 NA AMDIS Splitless NA U_1290_198 U1290/198!1290/198_U 1286.1 1243.4/336 NA AMDIS Splitless NA U_1295.4_158(isoleucine) U1295.4/158(isoleucine)!1295.4/158_U 1295.2 1290/198 NA AMDIS Splitless NA U_1347_183 U1347/183!1347/183_U 1346.6 1295.4/158 NA AMDIS Splitless NA U_1434.1_255 U1434.1/255!1434.1/255_U 1433.7 1347/183 NA AMDIS Splitless NA U_1462.7_232 U1462.7/232!1462.7/232_U 1462.7 1434.1/255 NA AMDIS Splitless NA U_1488.1_200 U1488.1/200!1488.1/200_U 1484.8 1462.7/232 NA AMDIS Splitless NA U_1530.2_314 U1530.2/314!1530.2/314_U 1529.6 1488.1/200 NA AMDIS Splitless NA U_1574.4_369 U1574.4/369!1574.1/369_U 1573.4 1530.2/314 NA AMDIS Splitless NA U_1578.3_174 U1578.3/174!1578.3/174_U 1577.7 1574.1/369 NA AMDIS Splitless NA U_1583.9_186 U1583.9/186!1583.9/186_U 1582.6 1578.3/174 NA AMDIS Splitless NA U_1617.8_146 U1617.8/146!1617.8/146_U 1617.4 1583.9/186 NA AMDIS Splitless NA U_1647.2_403 U1647.2/403!1647.2/403_U 1646.5 1617.8/146 NA AMDIS Splitless NA U_1767.3_243 U1767.3/243!1767.3/243_U 1767 1647.2/403 NA AMDIS Splitless NA U_1812.5_330 U1812.5/330!1812.5/330_U 1811.6 1767.3/243 NA AMDIS Splitless NA U_1944.8_232 U1944.8/232!1944.8/232_U 1944.8 1812.5/330 NA AMDIS Splitless NA U_2058.0_289 U2058.0/289!2058.0/289_U 2057.2 1944.8/232 NA AMDIS Splitless NA U_2067.8_259 U2067.8/259!2067.8/259_U 2069.6 2058.0/289 NA AMDIS Splitless NA U_2106_245 U2106/245!2106/245_U 2105.7 2067.8/259 NA AMDIS Splitless NA U_2174.8_204 U2174.8/204!2174.8/204_U 2173.5 2106/245 NA AMDIS Splitless NA U_2184.1_299 U2184.1/299!2184.1/299_U 2183.6 2174.8/204 NA AMDIS Splitless NA U_2197.2_494 U2197.2/494!2197.2/494_U 2197.6 2184.1/299 NA AMDIS Splitless NA U_2279.8_290 U2279.8/290!2279.8/290_U 2280.3 2197.2/494 NA AMDIS Splitless NA U_2302.4_292 U2302.4/292!2302.4/292_U 2301.7 2279.8/290 NA AMDIS Splitless NA U_2315.2_245 U2315.2/245!2315.2/245_U 2314.1 2302.4/292 NA AMDIS Splitless NA U_2373.5_292 U2373.5/292!2373.5/292_U 2375.7 2315.2/245 NA AMDIS Splitless NA U_2473.7_259 U2473.7/259!2473.7/259_U 2473.5 2373.5/292 NA AMDIS Splitless NA U_2493.7_204 U2493.7/204!2493.7/204_U 2492.1 2473.7/259 NA AMDIS Splitless NA U_2501.4_321 U2501.4/321!2501.4/321_U 2503 2493.7/204 NA AMDIS Splitless NA U_2507.8_321 U2507.8/321!2507.8/321_U 2472.2 2501.4/321 NA AMDIS S30 NA U_2529.8_361 U2529.8/361!2529.8/361_U 2527.5 2507.8/321 NA AMDIS Splitless NA U_2548.5_204 U2548.5/204!2548.5/204_U 2547.2 2529.8/361 NA AMDIS Splitless NA U_2594.6_361 U2594.6/361!2594.6/361_U 2593.1 2548.5/204 NA AMDIS Splitless NA U_2685.1_361 U2685.1/361!2685.1/361_U 2685.5 2594.6/361 NA AMDIS Splitless NA U_2701_361 U2701/361!2701/361_U 2701.3 2685.1/361 NA AMDIS Splitless NA U_2803.7_204(479) U2803.7/204(479)!2803.7/204(479)_U 2801.3 2701/361 NA AMDIS Splitless NA U_2805.3_191 U2805.3/191!2805.3/191_U 2808 2803.7/204(479) NA AMDIS Splitless NA U_2817.7_394 U2817.7/394!2817.7/394_U 2818 2805.3/191 NA AMDIS Splitless NA U_2820.4_315 U2820.4/315!2820.4/315_U 2820.5 2817.7/394 NA AMDIS Splitless NA U_2829.4_479 U2829.4/479!2829.4/479_U 2827.5 2820.4/315 NA AMDIS Splitless NA U_2834.5_204 U2834.5/204!2834.5/204_U 2837.4 2829.4/479 NA AMDIS Splitless NA U_2841.2_361 U2841.2/361!2841.2/361_U 2839.1 2834.5/204 NA AMDIS Splitless NA U_2872.3_361 U2872.3/361!2872.3/361_U 2871.3 2841.2/361 NA AMDIS Splitless NA U_2910.9_433 U2910.9/433!2910.9/433_U 2909.1 2872.3/361 NA AMDIS Splitless NA U_2922.1_251 U2922.1/251!2922.1/251_U 2922.2 2910.9/433 NA AMDIS Splitless NA U_2932.3_204(479) U2932.3/204(479)!2932.3/204(479)_U 2930.3 2922.1/251 NA AMDIS Splitless NA U_3005.1_204 U3005.1/204!3005.1/204_U 3004.2 2932.3/204(479) NA AMDIS Splitless NA U_3032.5_204 U3032.5/204!3032.5/204_U 3034.2 3005.1/204 NA AMDIS Splitless NA U_3054.3_204 U3054.3/204!3054.3/204_U 3051.1 3032.5/204 NA AMDIS Splitless NA U_3088.6_268 U3088.6/268!3088.6/268_U 3089.9 3054.3/204 NA AMDIS Splitless NA U_3110.1_433 U3110.1/433!3110.1/433_U 3108.6 3088.6/268 NA AMDIS Splitless NA U_3396.9_284 U3396.9/284!3396.9/284_U 3397.5 3110.1/433 NA AMDIS Splitless NA U_3418.0_284 U3418.0/284!3418.0/284_U 3420 3418.0/284 NA AMDIS Splitless NA U_3442.3_361 U3442.3/361!3442.3/361_U 3442.5 3396.9/284 NA AMDIS Splitless NA U_3471.6_361 U3471.6/361!3471.6/361_U 3474.5 3442.3/361 NA AMDIS Splitless NA U_4768.9_284 Stachyose!4405/361_SUG 3471.6/361 439531 TL Splitless NA Uric acid Urate!2096.8/441_OA 2096.8/441 1175 TL Splitless C00366 METABOLITES_END #END