#METABOLOMICS WORKBENCH lrajjou_20250220_005352 DATATRACK_ID:5652 STUDY_ID:ST004040 ANALYSIS_ID:AN006679 PROJECT_ID:PR002532 VERSION 1 CREATED_ON July 13, 2025, 7:08 pm #PROJECT PR:PROJECT_TITLE Metabolic transitions during germination sensu stricto in Lentil (Lens culinaris PR:PROJECT_TITLE cv. Anicia) seeds under two temparature regimes. PR:PROJECT_TYPE Research PR:PROJECT_SUMMARY Lentils (Lens culinaris), a staple crop in the Fabaceae family, are widely PR:PROJECT_SUMMARY recognized for their high protein content, rich nutritional value, and agronomic PR:PROJECT_SUMMARY importance. Despite their early domestication and global significance, lentils PR:PROJECT_SUMMARY have not received the same level of research investment as other legumes, PR:PROJECT_SUMMARY particularly in systems biology approaches. Seed germination, especially PR:PROJECT_SUMMARY germination sensu stricto—the phase from water uptake by the dry seed to PR:PROJECT_SUMMARY radicle protrusion—is a critical developmental stage marked by profound PR:PROJECT_SUMMARY metabolic reprogramming. In this study, we investigated the metabolic PR:PROJECT_SUMMARY transitions occurring during germination sensu stricto in the ANICIA lentil PR:PROJECT_SUMMARY variety, a prominent French cultivar with Protected Designation of Origin PR:PROJECT_SUMMARY status. Using a metabolomics approach, we analyzed dry and germinating seeds PR:PROJECT_SUMMARY under two temperature conditions (25°C and 30°C) to characterize the dynamic PR:PROJECT_SUMMARY biochemical changes involved in the early stages of germination. PR:INSTITUTE INRAE PR:DEPARTMENT IJPB/Institut Jean-Pierre Bourgin, INRAE-AgroParisTech PR:LABORATORY Physiology of germination 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 #STUDY ST:STUDY_TITLE Metabolic transitions during germination sensu stricto in Lentil (Lens culinaris ST:STUDY_TITLE cv. Anicia) seeds under two temparature regimes. ST:STUDY_TYPE Research ST:STUDY_SUMMARY Germination and metabolomic analyses were performed on Lens culinaris cv. Anicia ST:STUDY_SUMMARY seeds at 25°C and 30°C to study temperature-dependent germination kinetics and ST:STUDY_SUMMARY associated metabolic changes. Seeds were obtained from Agri-Obtentions (France) ST:STUDY_SUMMARY and germinated using the EasyGreen Light automatic sprouter under continuous ST:STUDY_SUMMARY light (200 μmol·m⁻²·s⁻¹). After a 4-hour soak in water (2× dry ST:STUDY_SUMMARY weight), seeds were transferred to trays with 100% humidity. Germination was ST:STUDY_SUMMARY defined as radicle emergence of at least 2 mm, and kinetics were tracked to ST:STUDY_SUMMARY determine the time to 1% germination (T₁% = 12 h) and 90% germination ST:STUDY_SUMMARY (T₉₀% = 24 h). For metabolomic analysis, dry seeds (DS), early imbibed seeds ST:STUDY_SUMMARY at T₁% (EI 25°C, EI 30°C), and late imbibed seeds at T₉₀% (LI 25°C, LI ST:STUDY_SUMMARY 30°C) were processed. Samples (three biological replicates per condition) were ST:STUDY_SUMMARY ground in liquid nitrogen, lyophilized, and extracted using ST:STUDY_SUMMARY water/acetonitrile/isopropanol (2:3:3, −20°C) containing ribitol as an ST:STUDY_SUMMARY internal standard. After centrifugation and drying, extracts were derivatized ST:STUDY_SUMMARY with methoxyamine in pyridine and MSTFA, then analyzed using an Agilent 7890A GC ST:STUDY_SUMMARY coupled to a 5975C MS with an Rxi-5SilMS column. GC–MS conditions included a ST:STUDY_SUMMARY temperature ramp from 70°C to 325°C, helium flow at 1.52 mL/min, and a scan ST:STUDY_SUMMARY rate of 5 scans per second. Data were converted to NetCDF format, processed with ST:STUDY_SUMMARY AMDIS, and metabolites were identified using a custom RI/mass spectral library. ST:STUDY_SUMMARY Quantification was performed using QuanLynx after conversion to MassLynx format. ST:STUDY_SUMMARY A total of 300 metabolites were quantified using GC-MS, of which 124 metabolites ST:STUDY_SUMMARY were identified. ST:INSTITUTE INRAE ST:DEPARTMENT IJPB/Institut Jean-Pierre Bourgin, INRAE-AgroParisTech ST:LABORATORY Physiology of germination ST:LAST_NAME RAJJOU ST:FIRST_NAME Loïc 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 #SUBJECT SU:SUBJECT_TYPE Plant SU:SUBJECT_SPECIES Lens culinaris SU:TAXONOMY_ID 3864 SU:GENOTYPE_STRAIN Anicia #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 Lens_01 Lens_Dry_1 Sample source:Seeds | Imbibition:Control | Temperature:Dry RAW_FILE_NAME(Raw_file_name)=IJPB_18110722 SUBJECT_SAMPLE_FACTORS Lens_02 Lens_Dry_2 Sample source:Seeds | Imbibition:Control | Temperature:Dry RAW_FILE_NAME(Raw_file_name)=IJPB_18110715 SUBJECT_SAMPLE_FACTORS Lens_03 Lens_Dry_3 Sample source:Seeds | Imbibition:Control | Temperature:Dry RAW_FILE_NAME(Raw_file_name)=IJPB_18110732 SUBJECT_SAMPLE_FACTORS Lens_04 Lens_25°C_12h_1 Sample source:Seeds | Imbibition:12 H | Temperature:25°C RAW_FILE_NAME(Raw_file_name)=IJPB_18110723 SUBJECT_SAMPLE_FACTORS Lens_05 Lens_25°C_12h_2 Sample source:Seeds | Imbibition:12 H | Temperature:25°C RAW_FILE_NAME(Raw_file_name)=IJPB_18110735 SUBJECT_SAMPLE_FACTORS Lens_06 Lens_25°C_12h_3 Sample source:Seeds | Imbibition:12 H | Temperature:25°C RAW_FILE_NAME(Raw_file_name)=IJPB_18110713 SUBJECT_SAMPLE_FACTORS Lens_07 Lens_25°C_24h_1 Sample source:Seeds | Imbibition:24 H | Temperature:25°C RAW_FILE_NAME(Raw_file_name)=IJPB_18110729 SUBJECT_SAMPLE_FACTORS Lens_08 Lens_25°C_24h_2 Sample source:Seeds | Imbibition:24 H | Temperature:25°C RAW_FILE_NAME(Raw_file_name)=IJPB_18110736 SUBJECT_SAMPLE_FACTORS Lens_09 Lens_25°C_24h_3 Sample source:Seeds | Imbibition:24 H | Temperature:25°C RAW_FILE_NAME(Raw_file_name)=IJPB_18110714 SUBJECT_SAMPLE_FACTORS Lens_10 Lens_30°C_8h_1 Sample source:Seeds | Imbibition:8 H | Temperature:30°C RAW_FILE_NAME(Raw_file_name)=IJPB_18110727 SUBJECT_SAMPLE_FACTORS Lens_11 Lens_30°C_8h_2 Sample source:Seeds | Imbibition:8 H | Temperature:30°C RAW_FILE_NAME(Raw_file_name)=IJPB_18110737 SUBJECT_SAMPLE_FACTORS Lens_12 Lens_30°C_8h_3 Sample source:Seeds | Imbibition:8 H | Temperature:30°C RAW_FILE_NAME(Raw_file_name)=IJPB_18110719 SUBJECT_SAMPLE_FACTORS Lens_13 Lens_30°C_24h_1 Sample source:Seeds | Imbibition:24 H | Temperature:30°C RAW_FILE_NAME(Raw_file_name)=IJPB_18110731 SUBJECT_SAMPLE_FACTORS Lens_14 Lens_30°C_24h_2 Sample source:Seeds | Imbibition:24 H | Temperature:30°C RAW_FILE_NAME(Raw_file_name)=IJPB_18110717 SUBJECT_SAMPLE_FACTORS Lens_15 Lens_30°C_24h_3 Sample source:Seeds | Imbibition:24 H | Temperature:30°C RAW_FILE_NAME(Raw_file_name)=IJPB_18110721 #COLLECTION CO:COLLECTION_SUMMARY Lentil (Lens culinaris cv. Anicia) seeds were obtained from Agri-Obtentions CO:COLLECTION_SUMMARY (Guyancourt, Yvelines, France). After imbibition, the seeds were placed on trays CO:COLLECTION_SUMMARY and relative humidity was maintained at 100%. A seed was considered germinated CO:COLLECTION_SUMMARY when the radicle protruded 2 mm from the seed coat. The germinated seeds were CO:COLLECTION_SUMMARY manually ground in liquid nitrogen into a fine powder using a mortar and pestel CO:COLLECTION_SUMMARY before lyophilization. The frozen ground samples were stored at -80°C. CO:SAMPLE_TYPE Seeds CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY Lentil (Lens culinaris cv. Anicia) seeds obtained from Agri-Obtentions TR:TREATMENT_SUMMARY (Guyancourt, Yvelines, France) were used. Germination experiments were conducted TR:TREATMENT_SUMMARY in a growth chamber using the EasyGreen Light automatic sprouter(EasyGreen® TR:TREATMENT_SUMMARY Factory Inc., Nevada, USA) under continuous light (OSRAM Lumilux L36W/865 Cool TR:TREATMENT_SUMMARY Daylight; 200 μmol m⁻² s⁻¹). The seeds were fully immersed in Falcon TR:TREATMENT_SUMMARY tubes for 4 hours in water at a volume twice their dry weight. After imbibition, TR:TREATMENT_SUMMARY the seeds were placed on trays, and relative humidity was maintained at 100% TR:TREATMENT_SUMMARY using the misting system of the EasyGreen device. A seed was considered TR:TREATMENT_SUMMARY germinated when the radicle protruded 2 mm from the seed coat. For germination TR:TREATMENT_SUMMARY experiments conducted at 25 °C and 30 °C, germination kinetics were monitored TR:TREATMENT_SUMMARY precisely to determine the time required to reach 1% (T1%) and 90% (T90%) TR:TREATMENT_SUMMARY germination. A metabolomic analysis was performed on: •Dry seeds (DS) •Early TR:TREATMENT_SUMMARY imbibed seeds at 25 °C (EI 25 °C) and 30 °C (EI 30 °C) (T1%) •Late imbibed TR:TREATMENT_SUMMARY seeds at 25 °C (LI 25 °C) and 30 °C (LI 30 °C) (T90%) For metabolomic TR:TREATMENT_SUMMARY analysis, three biological replicates of dry and germinating lentil seeds were TR:TREATMENT_SUMMARY manually ground in liquid nitrogen into a fine powder using a mortar and pestle TR:TREATMENT_SUMMARY before lyophilization. The frozen ground samples were stored at -80°C. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY For metabolite profiling, three biological replicates of 20mg of dried or SP:SAMPLEPREP_SUMMARY germinating lentil seeds flour were used. The frozen ground samples were stored SP:SAMPLEPREP_SUMMARY at -80 °C and later resuspended in 1 mL of water/acetonitrile/isopropanol SP:SAMPLEPREP_SUMMARY (2:3:3 v/v/v) at -20 °C, supplemented with Ribitol (4 µg/mL) as an internal SP:SAMPLEPREP_SUMMARY standard. Extraction was performed at 4 °C, shaking at 1400 rpm for 10 minutes SP:SAMPLEPREP_SUMMARY in an Eppendorf Thermomixer (Eppendorf). After centrifugation at 20,000× g for SP:SAMPLEPREP_SUMMARY 5 minutes, insoluble material was removed. A 25 µL aliquot of the extract was SP:SAMPLEPREP_SUMMARY dried for 150 minutes using a SpeedVac (Savant SPD131DDA, Thermo Fisher SP:SAMPLEPREP_SUMMARY Scientific, Waltham, MA, USA) and stored at -80 °C. Before further analysis, SP:SAMPLEPREP_SUMMARY samples were thawed at room temperature for 15 minutes, then dried for another SP:SAMPLEPREP_SUMMARY hour in the SpeedVac. #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 m CH:CHROMATOGRAPHY_SUMMARY integra-guard column). Before each series of analysis, the liner (Restek # CH:CHROMATOGRAPHY_SUMMARY 20994) was replaced and 10 cm of the column was trimmed. Oven temperature CH:CHROMATOGRAPHY_SUMMARY program was as follow: initial temperature was 70°C for 7 minutes, temperature CH:CHROMATOGRAPHY_SUMMARY ramp increase by 10°C/minute to 325°C and the final hold was 325°C for 4 CH:CHROMATOGRAPHY_SUMMARY minutes which brings the total run lenght to 36.5 minutes. Helium constant flow CH:CHROMATOGRAPHY_SUMMARY was set at 1.52 mL/min. The temperature settings were the following: - Injector: CH:CHROMATOGRAPHY_SUMMARY 250°C - Transfer line: 290°C - Ion source: 250°C - Quadrupole: 150°C. 5 CH:CHROMATOGRAPHY_SUMMARY scans per second were acquired. CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 7890A CH:COLUMN_NAME Restek Rtx-5Sil MS (30m x 0.25mm, 0.25um) CH:SOLVENT_A NA CH:SOLVENT_B NA CH:FLOW_GRADIENT NA CH:FLOW_RATE 1.52 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, ion MS:MS_COMMENTS source: 250 °C and quadrupole 150 °C. Samples and blanks were randomized MS:MS_COMMENTS during analysis. Amino acid standards were injected at the beginning and end of MS:MS_COMMENTS the sequence to monitor derivatization stability. Additionally, an alkane mix MS:MS_COMMENTS (C10, C12, C15, C19, C22, C28, C32 and C36) was injected in the middle of the MS:MS_COMMENTS sequence for external retention index calibration. A data acquisition rate of MS:MS_COMMENTS five scans per seconds was employed. Raw Agilent data files were converted into MS:MS_COMMENTS NetCDF format and anlyzed using AMDIS (http://chemdata.nist.gov/massspc/amdis/). MS:MS_COMMENTS Metabolite identificationwas performed using a home retention indices/mass MS:MS_COMMENTS spectra library. Peak areas were then determined using QuanLynx software (Waters MS:MS_COMMENTS Corporation, Milford, MA, USA) after converting the NetCDF files into MassLynx MS:MS_COMMENTS format. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS µg/mg Dry Weight MS_METABOLITE_DATA_START Samples Lens_Dry_1 Lens_Dry_2 Lens_Dry_3 Lens_25°C_12h_1 Lens_25°C_12h_2 Lens_25°C_12h_3 Lens_25°C_24h_1 Lens_25°C_24h_2 Lens_25°C_24h_3 Lens_30°C_8h_1 Lens_30°C_8h_2 Lens_30°C_8h_3 Lens_30°C_24h_1 Lens_30°C_24h_2 Lens_30°C_24h_3 Factors Sample source:Seeds | Imbibition:Control | Temperature:Dry Sample source:Seeds | Imbibition:Control | Temperature:Dry Sample source:Seeds | Imbibition:Control | Temperature:Dry Sample source:Seeds | Imbibition:12 H | Temperature:25°C Sample source:Seeds | Imbibition:12 H | Temperature:25°C Sample source:Seeds | Imbibition:12 H | Temperature:25°C Sample source:Seeds | Imbibition:24 H | Temperature:25°C Sample source:Seeds | Imbibition:24 H | Temperature:25°C Sample source:Seeds | Imbibition:24 H | Temperature:25°C Sample source:Seeds | Imbibition:8 H | Temperature:30°C Sample source:Seeds | Imbibition:8 H | Temperature:30°C Sample source:Seeds | Imbibition:8 H | Temperature:30°C Sample source:Seeds | Imbibition:24 H | Temperature:30°C Sample source:Seeds | Imbibition:24 H | Temperature:30°C Sample source:Seeds | Imbibition:24 H | Temperature:30°C 2-Aminoadipic acid 0.00128635226119961 0.000826580326197885 0.00150173223774077 0.00478079811576884 0.0045296502885288 0.00449481154247992 0.0118256467489122 0.010763190497702 0.0122496580925746 0.00340853610282491 0.00355088619144174 0.00458552181196224 0.00718106955668612 0.00734297772772467 0.0158630200775023 L-Alanine 0.0130265442543225 0.00730403056419991 0.0177929347282331 0.0211351236957137 0.0206678921909183 0.0246547185990526 0.104928452425398 0.0796103420404883 0.103935058922622 0.029179902739669 0.0282166389813045 0.0386357210708275 0.0906612063778615 0.103784249620302 0.119338566607951 L-Arginine 0.0538142080990252 0.038110371089783 0.0646890638233918 0.120531151571878 0.0917116997445186 0.103663362337296 0.156330637607337 0.144704925809018 0.173005214018478 0.156250168467422 0.101053733866326 0.160603543538878 0.157563829591 0.164008986666835 0.187716144672561 L-Asparagine 0.189705459602599 0.0977002008637987 0.210094897022538 0.606391471605389 0.414215454411314 0.510184533215794 1.09759365498007 0.934904276829294 1.17887274134625 0.605274760298477 0.51466267823626 0.584906566615857 1.08178666170132 1.17237680344479 1.53329078934661 L-Aspartic acid 0.0305302509232726 0.0199260430400163 0.0427851158662666 0.235417766595986 0.191958891966653 0.193010982463661 0.18262013304663 0.158438063392698 0.16707484225909 0.219413356858029 0.145906225590095 0.195567573584145 0.14285006542389 0.140784754360822 0.262048945933811 gamma-Aminobutyric acid 0.00117756091569388 0.000875568512865572 0.00190759592275124 0.00125942659354656 0.00178299962346146 0.00160874935296327 0.00826934621921236 0.00642221262603432 0.00946748090283637 0.00163319768392086 0.00252296499526249 0.0023081448377006 0.00732129279168517 0.00647438454205158 0.0100598164407606 Glutamine 0.000492187556339584 0.000202546180084475 0.000571603763175097 0.0276356925146268 0.0182797505582942 0.0249439858771957 0.111697746406112 0.0888010041915957 0.0939700174748744 0.0299055832321199 0.0229046559076199 0.037170487986503 0.0558785770103659 0.0652413362052139 0.110950090796035 Glutamic acid 0.0693544990640358 0.0363459656873382 0.100036711107351 0.919973748373102 0.560508275084766 0.988994873614197 1.46454950502632 1.35183262047726 1.66383923660406 1.03296064873254 0.719783043083919 1.20437392841972 1.55735806508981 1.62548678680061 1.9277372548444 Glycine 0.0119399804824969 0.0104048013417467 0.0163693076412007 0.0141840518104143 0.0149272580264685 0.0135846493680181 0.0358674128237819 0.0304667585348387 0.0360090741966631 0.0165560587149947 0.015724553729257 0.0162482743291872 0.0314808992278416 0.0316502189902595 0.0451542534396273 L-Homoserine 0.0000450752380952381 0.0000250002322880372 0.0000807489830102895 0.000189307166430929 0.000134806207059938 0.000148014939309057 0.000365005264417325 0.00018939722421632 0.000247941978733241 0.000216604196133899 0.000153069888651978 0.000170572376214167 0.000244239256678281 0.000456145862228386 0.000260806207059938 Isoleucine 0.00148141821555819 0.00115624573393915 0.00206063294876913 0.00730577423163188 0.00563380936507972 0.00721811656777228 0.0529793706832589 0.0401333328581598 0.0517841822148874 0.00803862598001654 0.00878821559710568 0.0104620515107082 0.0427750580202468 0.0455205524687576 0.0656549336975863 Leucine 0.00169010636158613 0.00118406189016207 0.00258741404577173 0.00756116328757931 0.00632731643434199 0.00855811738518683 0.0530278563179384 0.0437022715585384 0.052614009019076 0.0085572641302971 0.00910392721513185 0.0109283545597408 0.0393750072442568 0.0441422792452835 0.0614886749649437 Lysine 0.00610970935168873 0.00377939452824325 0.00646574980712649 0.014777615380705 0.00976934994826315 0.0153330736503611 0.0283026612056602 0.0255160550515634 0.0303269118884957 0.0177056758822614 0.0125069015599244 0.0196647212523587 0.0253701149542406 0.027053200937397 0.0349195767412682 Methionine 0.00109212358448931 0.000952070799319613 0.00147926243398214 0.00666646266968267 0.0056217337849638 0.00637744190415394 0.0158671072729193 0.0153895292106557 0.018101316640646 0.0070792645780374 0.00599256196673279 0.00737645091231926 0.0145678347373222 0.0150815352162228 0.0223493828208042 N-formyl-Aspartate 0.000000066 0.000000066 0.000000066 0.000554426576457872 0.000352125730283493 0.000667304495467143 0.000000066 0.000000066 0.000000066 0.000121805075626329 0.000112404303931952 0.000173107183305846 0.000000066 0.000000066 0.0000930428529799547 O-Acetylserine 0.000000066 0.0000510002049600328 0.000000066 0.000000066 0.000522676533299887 6.29634206623826E-06 0.000434698703602044 0.0023042227946455 0.00307495308803133 0.0000939533239038189 0.000000066 0.000000066 0.00299266448042632 0.00141677204862528 0.00631695514026506 Phenylalanine 0.00866594688641249 0.00655838865310496 0.0133895842634503 0.0337712142614852 0.0267688245115873 0.0388270192282061 0.100068879028071 0.0855858007682195 0.108432943342847 0.0418483883142772 0.0355345457169273 0.0438117030773877 0.0995107872098848 0.102224979593824 0.129700751590109 Proline 0.000000066 0.000000066 0.000000066 0.000501324538780291 0.000442542597942915 0.000574814568005119 0.0021626491387148 0.00144765033548009 0.00279974152533042 0.000667700398111208 0.000546476738382457 0.00064861684877989 0.0017930472775921 0.0024576966344767 0.00363001570742595 Serine 0.00138888073445659 0.000958038802882206 0.00186050947776104 0.0344315481519823 0.0243698635591916 0.0329678268352008 0.193037461353055 0.158209653455908 0.184685158816663 0.0382938217517901 0.0317013658981012 0.0446551561992671 0.138726815602764 0.148202833581941 0.248556536677482 L-Threonine 0.00354336242264916 0.00277046762136577 0.00498514220483045 0.0399855479332656 0.0292702835256801 0.038583574993994 0.152351027436298 0.1272763048472 0.146405012147298 0.0494633936296966 0.0394219559851556 0.0536877604229359 0.130442011764002 0.132909713483292 0.191159092960321 L-Tryptophan 0.00101521982641967 0.00074370706587555 0.00103925733981509 0.00138457919657061 0.0019343138328085 0.00154494758816364 0.00179958097887111 0.00151524021674246 0.00121051126968681 0.00139615568232253 0.00107163016524159 0.00150425174784797 0.00152297316224234 0.00169837488596176 0.0017129006663282 L-Tyrosine 0.00519519314502487 0.00270416297857861 0.00850537213127628 0.0229735028260679 0.0208476862555342 0.020471754659361 0.0860800852305953 0.0697443981669256 0.0660314321749632 0.0258418025264082 0.0234028248966558 0.0319884106536388 0.0600446233106227 0.0607782640648583 0.0733928865834981 L-Valine 0.007932601336507 0.00497827968185055 0.011459876591955 0.0319306261349331 0.0263850641092391 0.033054939756838 0.134933280770552 0.105977479212734 0.130967740467388 0.0353345591099277 0.0339393519807645 0.0396459143058209 0.112418192522166 0.121366360590844 0.170295969163438 alpha-Tocopherol 0.00198070365516237 0.000894061595399702 0.00300869309412945 0.00667648922166135 0.00199734790442719 0.00440543691482709 0.00471455574069561 0.00557723918851576 0.00421144491524825 0.00492874848428486 0.00207595689819433 0.00455353739530105 0.00656873204118673 0.00625384666499835 0.00632720220073362 beta-Sitosterol 0.165488755831957 0.0885669462637533 0.246065859341632 0.342665728985416 0.258935276942705 0.276666677013086 0.310032041861639 0.297408342818673 0.342872840907091 0.396088013808923 0.218765683639701 0.349864766159461 0.317603092110634 0.28682041745199 0.341197161529881 Campesterol 0.0168353203182611 0.00906975635732023 0.0248530237950589 0.0416427655135876 0.0267365610502057 0.0326906762699299 0.0389759836810845 0.0317632421099672 0.0412081601070695 0.0478350153790587 0.0255024526843812 0.0419242574839325 0.0360973897352689 0.0362971184740232 0.0429445616259797 gamma-Tocopherol 0.00729277689783417 0.00324090466408055 0.0124973278556422 0.0239775514598058 0.0147397519512479 0.0189516009282733 0.0269496765824309 0.0218367366915523 0.0242676972810861 0.021713750268048 0.012079519270852 0.0220785775780907 0.0235699991996201 0.0239866012195925 0.0291779243358791 Monolinolenin 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 Monopalmitine 0.000810247857142857 0.00113168083623693 0.00156780689160086 0.0106793345120226 0.0036135302061123 0.00478047829131653 0.0166035204594401 0.00623135965541996 0.00904337170596394 0.00373928995756719 0.00241874413646055 0.00558003766879886 0.00539628083623693 0.00922592024965326 0.0103611570717839 Stigmasterol 0.032565869324474 0.0200101126326878 0.0442472606665665 0.0848965933138164 0.0592149110483022 0.0663792152519923 0.0810880537794176 0.0720087035398476 0.0937827737100711 0.102528644891067 0.0579070318396941 0.0941256287774858 0.0968606325797477 0.0880136760958617 0.112723492173683 Linoleic acid 0.0101419397619048 0.00824912659698026 0.0137140902129696 0.0343072918434701 0.0145006465292585 0.0197413380018674 0.041172436946638 0.0194935324240249 0.0327278881183541 0.0197564304573314 0.0145262684198057 0.0188261788675669 0.0180987412311266 0.0274045288950532 0.0366672236436863 alpha-Linolenic acid 0.000556335714285714 0.000573600696864112 0.000518503230437904 0.00347241159830269 0.00183537882018479 0.00164259383753501 0.00348137257717157 0.000634015793251974 0.00311122399445215 0.00128611951909477 0.00088653802416489 0.00197224946695096 0.00103867386759582 0.0026088987517337 0.00208154797441365 Catechin 0.159629927555581 0.116080923564399 0.191399422024501 0.100058761315848 0.0848156388776498 0.052076253760342 0.0396005095425464 0.0294853461596016 0.0406075846168326 0.0704787974438008 0.0541806747304864 0.0638335141498059 0.0401065082464141 0.0353892851647983 0.04896143973925 Catechin glucoside 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000050270351758794 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.0000600437810945274 Epicatechin 0.00768667707668195 0.00661591947977296 0.008598214267483 0.0080979108893649 0.00421043837525671 0.00330341893766853 0.000000066 0.0017060386392402 0.00134017124845228 0.00518144450887882 0.00395112381437562 0.00572114570815742 0.00215630936689003 0.000000066 0.00435986191986604 Epicatechin glucoside 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 Epigallocatechin 0.000603344984861234 0.000192001332254142 0.00068640791216863 0.000295702226533832 0.000299769332945333 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 Quercetin 1.59714285714286E-06 0.000000066 0.000000066 4.70509193776521E-06 1.14641080312722E-06 0.0000175903361344538 3.18808327351041E-06 4.64034458004307E-06 0.000000066 0.000000066 8.47974413646055E-06 0.0000216687988628287 3.23135888501742E-06 0.0000148661581137309 0.000000066 2-4-dihydroxybutanoate 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 2-Hydroxyglutarate 0.000136825021716401 0.0000703399604475105 0.000228924395565528 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 Oxoglutaric acid 0.0025371298405467 0.00283820212234013 0.0031693318528863 0.0116718013486998 0.00868935504708802 0.00989767296440216 0.003985073430936 0.00819766257254381 0.00742357962713139 0.0130954238931866 0.00733095343328913 0.00942712406078944 0.00975169731651758 0.0115745847800606 0.0107742834800938 cis-Aconitic acid 0.00107449989756706 0.00168166275408409 0.000000066 0.0113329210600599 0.00648684259878931 0.00843896080988615 0.0199767042288165 0.0183836039534195 0.0193656918983778 0.0121417065549069 0.0074257981775774 0.00908102295092184 0.0187969362502065 0.0159657809989818 0.0253580933665894 Ascorbate 0.000380664580534951 0.000322822531723414 0.000747055307793824 0.000000066 0.000766945037987089 0.000831835963440837 0.000716139828517416 0.00888366143669223 0.00894483073186986 0.00163288531032797 0.00139922423125124 0.000000066 0.0129539219715293 0.0032773366952198 0.018044825041816 beta-hydroxybutyrate 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 Citramalic acid 0.00282192262608084 0.00190303767962541 0.00366689357058697 0.00447674183402723 0.0038749804594698 0.00395444393811403 0.00444122726370356 0.00524919178277893 0.0052990880886329 0.00565432339338278 0.00387903523250648 0.00504927317628827 0.00449123012562087 0.00488575013603983 0.0047599865702854 Citric acid 1.07105200176367 0.779034930760501 1.50684792035612 2.12188235304905 1.63928073645638 1.81111737464665 2.21501701797539 2.12846417999542 2.13967751301725 2.50045369081438 1.73590040236243 2.34745354221247 2.50668139851368 2.17233863012529 2.54938509283047 Dehydroascorbic acid 0.0000574078571428571 0.0000329344947735192 0.0000253144292893037 0.0000287404526166902 0.0000654605543710021 0.000100375350140056 0.0000774048815506102 0.000499234027279253 0.000510963938973648 0.000184393917963225 0.0000574754797441365 0.0000835650319829424 0.000602871080139373 0.000237881414701803 0.000892162046908316 Erythronic acid 0.00110582261904762 0.000966856213704994 0.00156555037090213 0.00140884912776992 0.00138288817815683 0.00161471825396825 0.00135066594879158 0.00126471117492223 0.00158665302820157 0.00179513625648279 0.00190395782989813 0.00202740061596778 0.00159083182346109 0.00166614331946371 0.00178650011845534 Ferulate-trans 0.000388511627906977 0.000218536585365854 0.000840434731798528 0.000905180750633203 0.000641305102395002 0.00142731418148655 0.00219371274979549 0.000596377235012271 0.00228475953939941 0.00083849873359429 0.0006652319796367 0.0016710864283235 0.0009291888825865 0.00208895913298713 0.00205229665625362 Fumaric acid 0.00152086076852321 0.000941210118048317 0.00208819209136668 0.00266991127674049 0.00374213056746161 0.00289457945195355 0.00213947860900988 0.00227890215463201 0.00237171567125852 0.00251649663214538 0.00240514714717344 0.00323673297574048 0.00193403739276285 0.00152395522891567 0.00248442222222935 Galactaric acid 0.000000066 0.000221012982041299 0.0003829332684137 0.000000066 0.000262569649305621 0.000220704502302917 0.000000066 0.000484655207855037 0.000000066 0.000536343485398546 0.000338901265648196 0.000450442966582284 0.000584637189822696 0.000000066 0.000481340224369583 Galactonic acid 0.0491636030828517 0.0364300578034682 0.0759319139047841 0.0868023426620119 0.0597146445038775 0.0706538592315539 0.0940328230749122 0.0860846041382249 0.0871382793647231 0.0954151357332265 0.0648055291941066 0.0831755672504529 0.0974512524084779 0.0862719756065623 0.100715536000153 Glucaric acid 0.00150084463301939 0.00115814243131184 0.00227463297453716 0.00137177051451322 0.00211015972838154 0.0019177282715479 0.00271550931786777 0.00223034691782629 0.00258460072039902 0.00264441863861255 0.00186482403092484 0.00201649998188378 0.00279951330727193 0.00249523235934077 0.00278060312454011 Gluconic acid 0.0459594636809106 0.0342489073352273 0.0612742227326761 0.0344053088375323 0.0319126565458547 0.0274462391774314 0.344767381411564 0.0255574271522699 0.0303700626902772 0.0296788298606846 0.023385664066414 0.0348676569775376 0.0283354910654285 0.0293014954034989 0.0320541303805613 Glyceric acid 0.00386115789719517 0.00289885809752794 0.00542020595985368 0.00346425929638434 0.00255232955008233 0.00271547036339466 0.00609453395096175 0.00467752245897509 0.0068963850318693 0.00391140141128244 0.00343624738123065 0.00359615407629872 0.00502807016944267 0.00450236930933255 0.00597804550195611 Glycosylsalicylate 0.000233880952380952 0.000129303368176539 0.000409945680784877 0.000437436586515794 0.000467563136697465 0.000572147992530346 0.000640870303900455 0.000482840153146686 0.000591559177068886 0.000564738566713814 0.000288125325752191 0.000427752191423833 0.000696937514518002 0.000390039759593158 0.000831573086946221 Hexonate 0.000000066 0.000000066 0.000000066 0.00019565087117105 0.000208458385994733 0.000251728479887348 0.0005897174275401 0.000406256330094929 0.000164014710633761 0.000430152135386202 0.000400626337843008 0.000244528318457119 0.000412539882629964 0.000154284201045515 0.000094783932181248 Itaconic acid 0.0344900164203612 0.0302719634164546 0.0518089987180266 0.0968417866417184 0.0920976161140855 0.090286665554414 0.0828443636303626 0.0895643585894842 0.087694358091412 0.087705376448975 0.0986163703055108 0.101366382002512 0.0982963077852901 0.113350869641462 0.105865578808451 L-Lyxonic acid 0.000000066 0.000000066 0.000000066 0.000000066 0.00119468727103108 0.00108299186013757 0.000000066 0.000000066 0.000000066 0.000000066 0.000838287719002903 0.000000066 0.000000066 0.000000066 0.000000066 Malic acid 0.188851927773607 0.122363594476967 0.202586050089584 0.203468493277271 0.202209653000775 0.174828703237099 0.0721185166011323 0.096357714873838 0.0753092409386745 0.184544136504173 0.144378322811476 0.169253498245663 0.0887502851329814 0.0800822430254573 0.123214990974975 Malonate 0.0107054587687642 0.00974059024021681 0.0160497910860298 0.0103703217551771 0.00577659938330495 0.00796911042751376 0.015011691363501 0.00840609891856758 0.00743669938632875 0.0078436041866603 0.00654459371019334 0.00472551742762222 0.0105788384740154 0.0100841309044739 0.0109659382092293 Nicotinic acid 0.00802238785714286 0.00566284668989547 0.0102164903086863 0.0197133493635078 0.0157207093105899 0.0193499096638655 0.023162832017229 0.0207901586503948 0.0206013377253814 0.0443603939179632 0.0193874904051173 0.024469604832978 0.0216194320557491 0.0249060998613037 0.0247925053304904 Oxalic acid 0.000391357616302331 0.000435521190226676 0.000568983566260748 0.000506267335385577 0.000444235923122662 0.000352541825608214 0.000498391199588828 0.000363225283305578 0.000476008423768261 0.000445141311975627 0.000554083394937073 0.00049453166971134 0.000570023109960655 0.000658718639184052 0.000566485290370178 Pantothenic acid 0.000665993809523809 0.000000066 0.000230767647762623 0.00142511268269684 0.000819511253257522 0.00116606255835668 0.00125900885379277 0.00111709930605408 0.00111122699953768 0.00105470674210278 0.000892660506988865 0.00110686946221275 0.00101075005807201 0.00147675127138234 0.00105326249703862 Pentonate-4 0.000150468194135062 0.000000066 0.000439265449521448 0.000525552888391119 0.000000066 0.000000066 0.000842006656155373 0.000468676706217287 0.000000066 0.000559007408655153 0.000000066 0.000000066 0.000606798794474246 0.000473773032553944 0.000000066 Pipecolic acid 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 Pyruvic acid 0.00234509844117019 0.000562952870528065 0.00141920793375376 0.00714585513644254 0.00721670995864156 0.00378755364627166 0.0114057865668295 0.0103545392991007 0.00647831839601616 0.00656717556444946 0.00876991255552262 0.00870180466448454 0.00428276474846747 0.00815915778824047 0.00605659126957568 Ribonic acid 0.00371876 0.00306796585365854 0.00557801507537688 0.00618702475247525 0.00456073631840796 0.00486085784313726 0.00617644723618091 0.00682911055276382 0.00619418446601942 0.00658487128712871 0.00498174129353234 0.00555364179104478 0.00719913170731707 0.00592130582524272 0.00710447263681592 Salicyluric acid 0.00041499534108185 0.000228781468629752 0.000673605386552201 0.000292655806701753 0.00112757579373009 0.000000066 0.000517697111914336 0.000292192658649039 0.000409657220751778 0.00006301605590896 0.000303129538907395 0.000467713416635131 0.000652141846414786 0.000167448707858455 0.000000066 Succinic acid 0.00914193234121444 0.00582155854461845 0.00954654555294689 0.0188555713807028 0.0170609148358962 0.0148415985053732 0.0312445067882592 0.022795596314339 0.0247087352396307 0.0138626000702524 0.0151996070491065 0.0138131623477433 0.0157726547045801 0.0160387260100723 0.0197958568859845 Tartaric acid 0.000945181268087346 0.000298718822389487 0.0012556140343919 0.00146018166141792 0.00125314757441417 0.00163106819154918 0.000000066 0.00177317421096538 0.00222341795592882 0.00229947929283852 0.00150545509757186 0.00206441719317121 0.00199618277603455 0.00240739049253773 0.00222140023376933 Threonic acid 0.00860546476190476 0.00669184367015099 0.0119932158411103 0.0147940344177275 0.00981033309642265 0.0116876958450047 0.0527834821727686 0.0237604067958842 0.0279021017105871 0.0146862967939651 0.0117960296138356 0.0147479052357261 0.0271374534262485 0.0372733298659269 0.0374984325989102 Threonate-lactone 0.0000987047619047619 0.0000819558652729384 0.0000224922230198612 0.000271331447430457 0.000408964937218669 0.000448205648926237 0.000867381670256042 0.00216247212251735 0.00259943180767453 0.000878885902876002 0.0010552087183132 0.000824950011845534 0.00251907293844367 0.00111660656495608 0.00387960175313907 U1823.2/292 0.000635111732639316 0.000000066 0.000000066 0.000000066 0.00100418875098166 0.00112491214159074 0.00125386531174058 0.00135149031501495 0.00118176556277227 0.00173431258841062 0.000963128609108181 0.000000066 0.00136638739750251 0.00124094749288194 0.000475141562875822 Allantoin 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 D-Arabitol 0.0059861180952381 0.00537791033681765 0.00685364632687246 0.01149328524281 0.00923205780620706 0.0106436059757236 0.0103270131610433 0.0104185508494855 0.00937875543226999 0.0115741763319189 0.00759018715944089 0.00990566974650557 0.0108050518002323 0.00950551271382339 0.0089514806917792 Arbutin 0.0335974656512039 0.0266734090990114 0.0517780944108186 0.0674152229531746 0.049187283675476 0.0580653223701974 0.0936701719227725 0.0881000141874075 0.0934907025708475 0.0775545086103348 0.0600633395833357 0.0759081800015998 0.0986422463266405 0.0973568631492937 0.102619425068672 Ciceritol 3.86042917199309 2.61678368974935 5.49539593667647 8.31689136830999 7.13854311641103 8.1538453401893 7.68991373567145 8.33522802210361 8.55356704562436 11.4902811207852 7.48517545471949 10.7866941512369 11.3997808702372 9.60973806018746 10.0551472109384 D-chiro-Inositol 0.00392438785714286 0.00390401254355401 0.00549990739411343 0.0105977404526167 0.00910646552949538 0.0108816841736695 0.0285075506101938 0.0237286762383345 0.0256937163661581 0.0103887602545969 0.00842799289267946 0.0107440675195451 0.0163235930313589 0.0157374445214979 0.0261211471215352 Erythritol 0.000854529862369782 0.000771225505264932 0.000946317758720299 0.00134189665574694 0.001330749169149 0.00116915514612498 0.000907534517323949 0.000747090104140261 0.000827687050618638 0.0010850153955353 0.00126664262562694 0.00143676030301544 0.000533482018703727 0.000686440980816913 0.000830023976580479 Ethanolamine 0.00200889910788895 0.00196843382528087 0.00233647605807586 0.00524084231976419 0.00854294144319244 0.00656664409029275 0.0103918742635128 0.00822412440478638 0.00981489629428141 0.00831253607625562 0.0073760547829208 0.00656415175745452 0.0061316843350611 0.00695691985598993 0.00892144015873789 Fagopyritol A1 0.0478985257142857 0.0371132836236934 0.0607809454414932 0.122649956152758 0.0905178763326226 0.119390892857143 0.0928630258435032 0.102937030868629 0.101402102635229 0.142168515558699 0.0936147121535181 0.148419851457001 0.132732366550523 0.124417282246879 0.124069239516702 Fagopyritol A2 0.000000066 0.000000066 0.000806758064516129 0.000564474528904503 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000478337586262237 0.00140724803402343 0.000000066 0.000000066 0.000000066 Fagopyritol B1 0.000748439285714286 0.000618443205574913 0.00102481335247667 0.00188210820367751 0.00158009879175551 0.00176922478991597 0.00132368772433597 0.00124409978463747 0.00141574202496533 0.00212305869872702 0.00144054655294954 0.00152569580668088 0.00196008710801394 0.00125021775312067 0.00138070078180526 Fagopyritol B2 0.000000066 0.000000066 0.00744178932471643 0.02220875509442 0.00947886511441451 0.000000066 0.0143662516711954 0.0123211691892881 0.00802482835967471 0.019240968227207 0.0106528832525815 0.0313998205334459 0.017209603870117 0.000000066 0.00388909895638758 unknown Galactinol 0.00034113777361284 0.000286066693762922 0.000884888958795077 0.00282366838927703 0.00216502969612288 0.00255174999359213 0.00399673268160247 0.0038830879998539 0.00359164215792421 0.00342192812667726 0.00224426868196274 0.0030597314262776 0.00357378998550331 0.00354455516334541 0.00491853825522453 Galactitol 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 Galactopinitol A 0.725640863809524 0.722116072009292 0.957846194783441 2.09845614238567 1.73237202866619 1.99451870471522 1.14566535558746 1.46259119980857 1.19864036292187 2.25717023644507 1.48805520777067 2.07856692916371 1.9125066524971 1.57258380466944 1.34257722767117 Galactopinitol B 0.119790736324885 0.101486015926717 0.167636936004909 0.339096110222658 0.294159687885457 0.343546663063613 0.310897277713452 0.349036116909432 0.308273020703772 0.412070610222658 0.278141618233716 0.388198837139189 0.428143664707205 0.340668977014451 0.384127792363069 Glycerol 0.0205534111124902 0.0173746063363575 0.0815327429418825 0.2134487584541 0.0628691954566664 0.0797215091654965 0.533032125170139 0.0575956727080024 0.103690810178128 0.0233728279244705 0.0573860810547404 0.0362793125514704 0.0447372559941312 0.283097590268046 0.106094796383397 Inositol/?-O-methyl 0.000000066 0.000000066 0.000000066 0.000000066 0.0011487820415949 0.00181660380437107 0.000000066 0.00412993150323331 0.00426277102589666 0.00049702045449816 0.000752790553320292 0.00079550497861668 0.00149410968219259 0.00195334828556016 0.00413453174713365 Inositol-3 0.000000066 0.00228729268292683 0.000000066 0.000000066 0.000000066 0.000000066 0.000701738693467337 0.000617326633165829 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 Mannitol 0.00368391012687956 0.000000066 0.00599678469853851 0.0110109713957594 0.00824223898290298 0.00990199680881398 0.0132040969179304 0.0105480432350078 0.0101212811903325 0.0112465963137378 0.00780636690984561 0.0113653526504088 0.0110767062125638 0.0105612307978499 0.0108169199600922 myo-Inositol 0.106132363813673 0.0837159985406981 0.156902674762057 0.274659132450409 0.241681180429973 0.267629748235019 0.567490875281865 0.493364918835759 0.568133693367079 0.291883571510352 0.221944555296724 0.295140372544439 0.456413245849452 0.401623540123759 0.608694712659985 D-Pinitol 0.0775575428571429 0.0722931637630662 0.0972310531227566 0.205952785007072 0.18696739090263 0.239612855742297 0.577297791816224 0.518864284278535 0.469349735783634 0.224269948373409 0.181580490405117 0.223905316275764 0.384721783275261 0.304354633841886 0.512047893390192 Sorbitol 0.0195301971528958 0.0147079574616136 0.0265157849576733 0.0362576093930595 0.0295630602346103 0.0291303089429015 0.257041100243609 0.0228669075676117 0.0244667122056464 0.0330599441436358 0.025536653690575 0.0335961047346626 0.0181447012864885 0.0228800512786615 0.0229908495781339 D-Threitol 0.000201475476190476 0.000185146806039489 0.000382075855467815 0.000000066 0.000296353707652215 0.000342353408029879 0.000113447714764298 0.000405005503709021 0.000000066 0.00016058958038661 0.000000066 0.000000066 0.000234366318234611 0.000240835413777161 0.000419567638000474 Xanthosine 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 Fructose 6-phosphate 0.000000066 0.000000066 0.000000066 0.0820119202709745 0.0434630793401414 0.0628451367389061 0.0857458344353346 0.105747487437186 0.137752682677568 0.0560923658155289 0.0334997381513485 0.129467072532076 0.0862977535301669 0.0874206693919264 0.205348913328096 Glucose-6-phosphate 0.000000066 0.000000066 0.000000066 0.299032238461941 0.19571259048672 0.275360244838676 0.287092095397623 0.422704527930659 0.481504392048081 0.258264801718267 0.163270209797573 0.400174724262286 0.309126256291134 0.293249088200545 0.595664092237226 3-Phosphoglyceric acid 0.000000066 0.000000066 0.000000066 0.000000066 0.000642130363459784 0.00116000831448962 0.00156339584178974 0.00129111532086017 0.00178204555842837 0.00118711756371035 0.00117761822715593 0.00163571011547146 0.00149399236318398 0.00142266530957002 0.00226855802449711 Glycerol-3-phosphate 0.00958947 0.00501748292682927 0.0168980452261307 0.0334162128712871 0.0296013532338308 0.0281133774509804 0.0460488894472362 0.0392640351758794 0.0399216844660194 0.0344789504950495 0.0289911940298507 0.0390160248756219 0.0424559707317073 0.0402123155339806 0.0489074776119403 Inositol-P-glycerol 0.000000066 0.000000066 0.000000066 0.00192705409884399 0.00156913976146264 0.00275853055722871 0.00386687361711026 0.00376403785214411 0.00308932773357175 0.00322103352553701 0.0024572187502265 0.00311692281765182 0.00409177322916319 0.00477487329965496 0.00501116157104755 myo-inositol-1-phosphate 0.0183878271428571 0.0102455289198606 0.0268635800430725 0.0481376506364922 0.0333451613361763 0.0372060364145658 0.0371643689877961 0.0452051931083991 0.0384444729542302 0.0416202991513437 0.037705315565032 0.0370688280028429 0.0463150167247387 0.0328466477115118 0.039418803127221 Phosphate 0.971329753284094 0.610029969828468 1.19247807804715 1.06208565263395 0.891651199404826 0.950712962044142 1.16926202103413 1.01510695433457 1.1618448386573 1.07429800433223 0.894821936364663 1.19146362436404 1.17464828436442 1.10337186473782 1.27632692711952 U2206.2/299 0.00632502150380818 0.0035312141488926 0.00890421726410665 0.0393772628329469 0.023232160948903 0.0371373714049236 0.0445247057205492 0.0435915037414595 0.0531391130795517 0.0530414833677334 0.0268673986847011 0.0597548658277673 0.0534062959813326 0.050362541156128 0.0560234553826812 U2355.1/299 0.000000066 0.000000066 0.000000066 0.00261673837422174 0.000744439628833522 0.00161038357205995 0.00123429241203739 0.00133626977508726 0.00209287172322587 0.001456994805669 0.000000066 0.00212848977468773 0.00122330154939215 0.00185135843525243 0.00127520416537131 5-Ethyl-Glucopyranoside 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000666610213659926 0.000000066 0.000000066 0.000000066 0.000000066 0.00131446723990997 0.000000066 0.000000066 0.00420718678456361 L-Arabinose 0.00103238156577948 0.000839392731499146 0.00115368248101919 0.00108856078412522 0.000580115266400457 0.000635846668498452 0.00118478090973814 0.00262972747117535 0.00188718333124228 0.00114277689664374 0.000899990246512085 0.000720149221934456 0.0019768102442345 0.00166896844725305 0.00272385411342252 Digalactosylglycerol 0.163889413809524 0.125833106155633 0.24934594352716 0.477967914662895 0.350236347074153 0.431362126283847 0.397198164632687 0.388593250059823 0.443533037679149 0.584707988920321 0.381099187870173 0.606947585880123 0.600011203716609 0.558244372630606 0.565020844586591 D-Fructose 0.0370532198675012 0.0204654573762165 0.0666424814677686 0.0540989026321102 0.0448118967404477 0.0626177443049985 1.79706438344499 1.16545440426392 1.35354359159692 0.0506951538021926 0.0482157231120486 0.071193394325543 0.811570895969419 0.64585648011434 1.59643023854411 Galactinol 0.608137619047619 0.504805481997677 1.04813630055037 1.72310387442106 1.56067342837633 1.52798221013896 0.638615993130921 0.872255602944695 0.834049887139321 2.227463455085 1.42103304207255 1.91572593057123 1.25429150782264 1.06690802534606 1.02202104324317 D-Galactose 0.0118966830494748 0.00876189529373194 0.0174952089821109 0.0219088267509739 0.0201429594530688 0.0289246501291034 0.0409412588223028 0.0997101976418916 0.116437870008284 0.0329633594620103 0.0263100016263184 0.0481663549682556 0.0986214940603615 0.0767061520321962 0.11670485321859 Galactosylglycerol 0.000874692380952381 0.000882353542392567 0.00118720339794209 0.00155052215935879 0.00173409192134565 0.00111536998132586 0.00149356018186169 0.00136531897583154 0.00142314794267221 0.000981883545497407 0.00106078346363421 0.00148168396114665 0.0011802706155633 0.00111885668053629 0.00207210684671879 Glucopyranose 0.00220342666666667 0.0010217674796748 0.00269896147403685 0.00183813531353135 0.00334724543946932 0.0012371977124183 0.0110985443886097 0.00921651423785595 0.0194171957928803 0.00287297689768977 0.00412021558872305 0.00256823548922056 0.0109849674796748 0.0173150064724919 0.0216412006633499 D-Glucose 0.0194665195077746 0.0105180873360234 0.0276544725914836 0.021351455306261 0.0195219277617271 0.0221116381520452 0.283821477297022 0.356422935466982 0.460180189383396 0.0270515173822117 0.0207641027258459 0.0340107527315904 0.250606911603916 0.18987980243387 0.529077806145949 D-Maltose 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.00303479968675831 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.00638639732019424 D-Mannose 0.00090171189820926 0.000506975288017747 0.00114607845942868 0.00105115039880294 0.000663705664051419 0.00115834939435019 0.00650394856817524 0.00496093696408083 0.00725420900218316 0.00106605025949988 0.00133326537429564 0.00170997239961771 0.00506586749490026 0.0043892695737282 0.0080314273283802 Melibiose 0.0205639123885947 0.0103788584918941 0.0515190518308463 0.00468390125082895 0.00784921191806454 0.00117596779449218 0.00199139754495477 0.00231143050551151 0.00282104995704904 0.000000066 0.000000066 0.000000066 0.00109126418713389 0.000772149939798428 0.00495892765984938 Raffinose 0.541494980910593 0.364715194389507 0.794194264959764 1.23939811187797 1.04242900263059 1.12128137573338 1.42934168133963 1.42356565321336 1.60850965535059 1.25763045142625 0.8715752141339 1.300500654741 1.66473739953218 1.46943892911222 1.65556155288292 D-Ribose 0.000762630535592352 0.0003427525791542 0.000867087951267423 0.00112669971959671 0.000831948024293225 0.00123839593119687 0.00139499139568386 0.0014086500412381 0.00145843510596307 0.00139433736504972 0.000758658590122892 0.00113813330072833 0.00153447070190359 0.000834179595070468 0.00187778266304472 Stachyose 9.22539264312526 5.70229505435519 14.6497842505042 17.482811754852 13.9363391388782 16.0289271013292 12.7245508181083 13.3448894672312 14.5692329011475 25.1885943134516 15.2726253790075 22.5835735714817 20.9277123059426 17.4384384705101 17.5670843678903 Sucrose 6.83775248258987 4.94971683445575 9.62816635785742 25.8273120889729 22.039352715062 24.5957054874651 33.1229072560241 31.7978362090899 32.3185497451753 26.1234633040944 19.2133126387636 27.4484449613405 27.1146432395459 27.4228208990953 34.1698601777486 D-Xylose 0.000739933308930243 0.00012374062677224 0.000508720778567055 0.00102282953775595 0.00126283697579121 0.00106009053880251 0.00133826579363744 0.00398067304582938 0.00439939426875108 0.00180616372601045 0.00107344072788493 0.00167576218030504 0.00227076259010723 0.00112348225277716 0.00476010287532481 U0970.7/184 0.000000066 0.00635508019846349 0.00071284008241096 0.00570885695240064 0.00141363007032641 0.000000066 0.000000066 0.000000066 0.000000066 0.00436987214695849 0.00295736178803806 0.000000066 0.000000066 0.000000066 0.000220870372814149 U0990.3/216 0.000000066 0.001185900874635 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 U1078.2/272 0.00057204973905719 0.000000066 0.000496900196383078 0.000754718214010717 0.000585474404764686 0.000207577924841602 0.000529942406156397 0.000000066 0.000375168493689791 0.000401590214409449 0.000481915541497257 0.00031791313035185 0.000219032722594592 0.000000066 0.000806735188614182 U1093.1/228 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 U1121.3/332 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.0000549671294178772 0.000000066 0.000408379118971417 0.000000066 0.000000066 0.000000066 0.000000066 U1143.4/198 0.000000066 0.00264752415934527 0.000000066 0.00698985810192452 0.00154113724785425 0.0158376144145948 0.000000066 0.000000066 0.00970719675592629 0.00872425516031318 0.00179967819653257 0.000000066 0.000678358729886202 0.00183104434753188 0.00465938371937564 U1148.5/110 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000627011438914981 0.000000066 0.000000066 0.000000066 U1149.6/288 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000191223489775727 7.82492372297717E-07 0.000000066 0.000118335110883416 0.000037896252324963 0.0000885087599696676 0.000000066 0.000000066 0.0000176702599390413 0.000000066 U1150.2/219 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 U1155.1/185 0.000439090344669439 0.000479660395059668 0.000000066 0.00131208214773668 0.000691115331601442 0.000000066 0.000520100293871542 0.00212946100018663 0.000432708198399126 0.00195479629379846 0.000000066 0.000738136357471346 0.00102045936296965 0.00142435644207335 0.00133839134185889 U1169.9/198(mstfaTHERMO) 0.000000066 0.000000066 0.000000066 0.0015452949913123 0.00065664140170889 0.000777093072123719 0.000000066 0.000000066 0.000912231668888187 0.000000066 0.0000652667475874431 0.000000066 0.000000066 0.00121292967908559 0.000812876805233663 U1205.8/198 0.0000393094825947488 0.000187865364838928 0.0000668393889240596 0.00062167058015707 0.000231719678585858 0.000522135795467168 0.000000066 0.000252704250278667 0.000412515913439407 0.0000519051488351533 0.000408197295041773 0.000000066 0.000742033289427997 0.000183439088872959 0.000455650999890348 U1243.4/336 0.000000066 0.000000066 0.000000066 0.000000066 0.000794977452193343 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000775691963702633 0.000365748400163908 0.000000066 0.000841046138513878 U1244.0/154 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.00216559256459028 0.00258202443154923 0.00260207261630942 0.00125232888926507 0.00222434610650515 0.000000066 0.000000066 0.0015506230113299 0.00190771936002908 U1244.2/154 0.0000036913699076345 0.000233282118366656 0.000000066 0.00095415538171629 0.000590614871493064 0.000000066 0.00030156752755575 0.000155384382842623 0.000000066 0.000255790133336321 0.000808275479190598 0.000408416672867751 0.000800217204264258 0.000488520043748049 0.000000066 U1252.8/157 0.000000066 0.000000066 0.000256276884148901 0.000000066 0.000689589648779872 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000510822534102211 0.000000066 0.000000066 0.000000066 0.000000066 U1290/198 0.00359663798670621 0.00586105473045654 0.00341299043072112 0.00450230647869299 0.00235540025989327 0.00573381163707482 0.00148194060213806 0.00297359709118865 0.00642231341654032 0.00709336572845104 0.00543509739695206 0.00226941654525672 0.00218685733898934 0.00269065211298478 0.00221573058676225 U1295.4/158(isoleucine) 0.000000066 0.000000066 0.000000066 0.00111852181220662 0.00127001909184716 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.00248444168743515 0.000000066 0.000000066 0.000000066 U1300.7/256 0.000000066 0.000000066 0.00233921157964464 0.0209636608802393 0.0150862148855447 0.000000066 0.00527352186117078 0.00949229082307677 0.00471254371629704 0.0288290616491497 0.00569904731150905 0.0064681782341209 0.00690475036830814 0.022492376041033 0.00994726415739849 U1312.3/256 0.000000066 0.00877871658905622 0.000000066 0.00728670156191016 0.00120734642216216 0.000000066 0.000000066 0.000000066 0.000000066 0.0186838863423343 0.00267675992818741 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0.159206545968883 0.121076842217484 0.000000066 0.172285562369338 0.000388200416088766 0.000000066 U3940.3/204 0.000000066 0.000000066 0.000460439957313722 0.000000066 0.000255666018152182 0.000000066 0.000000066 0.000563951378521905 0.000000066 0.000000066 0.000524059312532438 0.000000066 0.00079885898761234 0.000000066 0.000000066 U4382.4/385 0.000000066 0.000000066 0.000000066 0.000000066 0.000146372038708773 0.000000066 0.00249676015988949 0.00120940593386643 0.000000066 0.00239601627465222 0.000678048630332495 0.000000066 0.00262834622722412 0.000000066 0.000000066 U4481.2/371 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 0.000000066 U4957.5/361 0.000000066 0.000000066 0.0137241288087361 0.000000066 0.0158649671800941 0.000000066 0.0225239544093456 0.0193601422339225 0.000000066 0.0259635058325408 0.0175880800011146 0.000000066 0.0301218543120423 0.000000066 0.000000066 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name PubChem KEGG Software Mode Retention Index 2-Aminoadipic acid 469 C00956 TL Splitless L-Alanine 5950 C00041 TL Splitless L-Arginine 6322 C00062 TL Splitless L-Asparagine 6267 C00152 TL Splitless L-Aspartic acid 5960 C00049 TL Splitless gamma-Aminobutyric acid 119 C00334 TL Splitless Glutamine 5961 C00064 TL Splitless Glutamic acid 33032 C00025 TL Splitless Glycine 750 C00037 TL Splitless L-Homoserine 12647 C00263 TL Splitless Isoleucine 6306 C00407 TL Splitless Leucine 6106 C00123 TL Splitless Lysine 5962 C00047 TL Splitless Methionine 6137 C00073 TL Splitless N-formyl-Aspartate NA NA AMDIS Splitless 1696.4 O-Acetylserine 99478 C00979 TL Splitless Phenylalanine 6140 C00079 TL Splitless Proline 145742 C00148 TL Splitless Serine 5951 C00065 TL Splitless L-Threonine 6288 C00188 TL Splitless L-Tryptophan 6305 C00078 TL Splitless L-Tyrosine 6057 C00082 TL Splitless L-Valine 6287 C00183 TL Splitless alpha-Tocopherol 14985 C02477 TL Splitless beta-Sitosterol 222284 C01753 AMDIS Splitless 3351.1 Campesterol 173183 C01789 TL Splitless gamma-Tocopherol 92729 C02483 TL Splitless Monolinolenin NA NA AMDIS Splitless 2758.9 Monopalmitine NA NA TL Splitless Stigmasterol 5280794 C05442 TL Splitless Linoleic acid 5280450 C01595 TL Splitless alpha-Linolenic acid 5280934 C06427 TL Splitless Catechin 9064 C06562 TL Splitless flavos Catechin glucoside NA NA TL Splitless specific Epicatechin 72276 C09727 TL Splitless flavos Epicatechin glucoside NA NA TL Splitless specific Epigallocatechin 72276 C09727 AMDIS Splitless 2909.2 Quercetin 5280343 C00389 TL Splitless flavos 2-4-dihydroxybutanoate NA NA AMDIS Splitless 1415 2-Hydroxyglutarate 43 C02630 AMDIS Splitless 1574.8 Oxoglutaric acid 51 C00026 TL Splitless cis-Aconitic acid 643757 C00417 TL Splitless Ascorbate 3372 C00072 TL Splitless beta-hydroxybutyrate NA NA AMDIS Splitless 1162.5 Citramalic acid 1081 C00815 TL Splitless Citric acid 311 C00158 TL Splitless Dehydroascorbic acid 440667 C05422 TL Splitless Erythronic acid 2781043 NA TL Splitless Ferulate-trans NA NA TL Splitless flavos Fumaric acid 444972 C00122 TL Splitless Galactaric acid 3037582 C00879 AMDIS Splitless 2043.7 Galactonic acid 128869 C00880 TL Splitless Glucaric acid 33037 C00818 AMDIS Splitless 2013.3 Gluconic acid 10690 C00257 TL Splitless Glyceric acid 439194 C00258 TL Splitless Glycosylsalicylate NA NA TL Splitless Hexonate 10690 C00257 AMDIS Splitless 1964.9 Itaconic acid 811 C00490 TL Splitless L-Lyxonic acid 644110 C05412 AMDIS Splitless 1757.4 Malic acid 222656 C00149 TL S10 Malonate 3673 C00383 TL Splitless Nicotinic acid 938 C00253 TL Splitless Oxalic acid 971 C00209 AMDIS Splitless 1136.7 Pantothenic acid 6613 C00864 TL Splitless flavos Pentonate-4 NA NA AMDIS Splitless 1781.5 Pipecolic acid 849 C00408 AMDIS Splitless 1372.5 Pyruvic acid 1060 C00022 TL Splitless Ribonic acid 5460677 C01685 TL Splitless Salicyluric acid 10253 C07588 TL Splitless Succinic acid 1110 C00042 TL Splitless Tartaric acid 444305 C00898 TL Splitless flavos Threonic acid 5460407 C01620 TL Splitless Threonate-lactone NA NA TL Splitless U1823.2/292 NA NA AMDIS Splitless 1822.3 Allantoin 204 C02350 AMDIS Splitless 1880 D-Arabitol 94154 C01904 TL Splitless Arbutin 440936 C06186 TL Splitless Ciceritol 10142653 NA TL S10 D-chiro-Inositol 892 C19891 TL Splitless specific Erythritol 222285 C00503 TL Splitless Ethanolamine 700 C00189 TL S10 Fagopyritol A1 107148 NA TL Splitless specific Fagopyritol A2 18336749 NA TL S10 Fagopyritol B1 NA NA TL Splitless specific Fagopyritol B2 NA NA AMDIS Splitless 3893.3 unknown Galactinol NA NA AMDIS Splitless 2957.7 Galactitol 11850 C01697 AMDIS Splitless 1939.8 Galactopinitol A 25201084 NA TL Splitless specific Galactopinitol B 101926786 NA TL S10 Glycerol 753 C00116 TL Splitless Inositol/?-O-methyl NA NA AMDIS S10 2002.4 Inositol-3 NA NA TL Splitless specific Mannitol 6251 C00392 TL Splitless myo-Inositol NA C00137 TL Splitless D-Pinitol 0 C03844 TL Splitless specific Sorbitol 5780 C00794 TL Splitless D-Threitol 169019 C16884 TL Splitless Xanthosine 64959 C01762 AMDIS Splitless 2675.1 Fructose 6-phosphate 69507 C00085 TL Splitless Glucose-6-phosphate 5958 C00092 TL Splitless 3-Phosphoglyceric acid 724 C00597 AMDIS Splitless 1804.7 Glycerol-3-phosphate 439162 C00093 TL Splitless Inositol-P-glycerol NA NA AMDIS Splitless 2788.2 myo-inositol-1-phosphate NA C04006 TL Splitless Phosphate 1004 C00009 TL S10 U2206.2/299 NA NA AMDIS Splitless 2205 U2355.1/299 NA NA AMDIS Splitless 2355.5 5-Ethyl-Glucopyranoside NA NA AMDIS Splitless 1929.3 L-Arabinose 439764 C00259 TL Splitless Digalactosylglycerol NA NA TL Splitless D-Fructose 439709 C00095 TL Splitless Galactinol 381832774 C01235 TL Splitless D-Galactose 439357 C00124 TL Splitless Galactosylglycerol 656504 C05401 TL Splitless Glucopyranose NA NA TL Splitless D-Glucose 5793 C00031 TL Splitless D-Maltose 10991489 C00208 AMDIS Splitless 2741.1 D-Mannose 185698 C00159 TL Splitless Melibiose 6602503 C05402 AMDIS Splitless 2861.9 Raffinose 439242 C00492 TL Splitless D-Ribose 5779 C00121 TL Splitless Stachyose 439531 C01613 TL S10 Sucrose 5988 C00089 TL Splitless D-Xylose 135191 C00181 TL Splitless U0970.7/184 NA NA AMDIS Splitless 967 U0990.3/216 NA NA AMDIS Splitless 989.7 U1078.2/272 NA NA AMDIS Splitless 1079.5 U1093.1/228 NA NA AMDIS Splitless 1092.5 U1121.3/332 NA NA AMDIS Splitless 1120.8 U1143.4/198 NA NA AMDIS Splitless 1143.7 U1148.5/110 NA NA AMDIS Splitless 1148 U1149.6/288 NA NA AMDIS Splitless 1150.4 U1150.2/219 NA NA AMDIS Splitless 1147.9 U1155.1/185 NA NA AMDIS S10 1157.9 U1169.9/198(mstfaTHERMO) NA NA AMDIS Splitless 1171.7 U1205.8/198 NA NA AMDIS Splitless 1204.5 U1243.4/336 NA NA AMDIS Splitless 1242.5 U1244.0/154 NA NA AMDIS Splitless 1243.4 U1244.2/154 NA NA AMDIS Splitless 1243.4 U1252.8/157 NA NA AMDIS Splitless 1250.6 U1290/198 NA NA AMDIS Splitless 1287.2 U1295.4/158(isoleucine) NA NA AMDIS Splitless 1298.9 U1300.7/256 NA NA AMDIS S10 1303.3 U1312.3/256 NA NA AMDIS Splitless 1310 U1317.1/199 NA NA AMDIS Splitless 1318 U1371.5/151 NA NA AMDIS Splitless 1372.2 U1376.3/288 NA NA AMDIS Splitless 1377.4 U1396.7/174 NA NA AMDIS Splitless 1396.8 U1401.6/174 NA NA AMDIS Splitless 1402.4 U1414.3/291(Alanine NA NA AMDIS Splitless 1414.9 U1434.0/186 NA NA AMDIS Splitless 1435 U1450/117 NA NA AMDIS Splitless 1450.2 U1451.1/174 NA NA AMDIS Splitless 1452 U1487.2/244 NA NA AMDIS Splitless 1486.8 U1488.1/200 NA NA AMDIS Splitless 1485.9 U1492.5/180 NA NA AMDIS S10 1497.1 U1502.2/180 NA NA AMDIS Splitless 1501.9 U1530.2/314 NA NA AMDIS Splitless 1530.3 U1541.8/263 NA NA AMDIS Splitless 1541.9 U1549.1/214 NA NA AMDIS S10 1563.8 U1549.8/219 NA NA AMDIS Splitless 1554.2 U1550.2/232 NA NA AMDIS Splitless 1548.2 U1568.5/313 NA NA AMDIS Splitless 1568.2 U1578.7/144 NA NA AMDIS Splitless 1578.7 U1588.4/261(Asparagine) NA NA AMDIS Splitless 1588.6 U1605.8/342 NA NA AMDIS Splitless 1605.1 U1640.5/244 NA NA AMDIS Splitless 1640.7 U1647.2/403 NA NA AMDIS Splitless 1646.9 U1651.6/144 NA NA TL Splitless specific U1651.7/245 NA NA AMDIS Splitless 1651.7 U1658.5/216 NA NA AMDIS Splitless 1658.8 U1677.8/346 NA NA AMDIS Splitless 1678.7 U1685.7/335 NA NA AMDIS Splitless 1685.1 U1692.9/273 NA NA TL Splitless specific U1692.9/320 NA NA AMDIS Splitless 1692.5 U1702.2/186 NA NA TL Splitless specific U1705.2/319[pentitol NA NA AMDIS Splitless 1703.9 U1741.6/219 NA NA AMDIS Splitless 1740.4 U1755.3/140 NA NA AMDIS Splitless 1756.7 U1757.4/292 NA NA AMDIS Splitless 1757.5 U1761.4/217 NA NA AMDIS Splitless 1760.3 U1765.5/450 NA NA AMDIS Splitless 1769.3 U1773.1/344 NA NA AMDIS Splitless 1773.4 U1786.6/333 NA NA AMDIS Splitless 1788 U1804.6/333 NA NA AMDIS Splitless 1810.1 U1805.7/333 NA NA AMDIS Splitless 1809.6 U1832.0/112 NA NA AMDIS Splitless 1831.2 U1837.3/102 NA NA AMDIS Splitless 1835.8 U1837.6/368 NA NA AMDIS Splitless 1839.6 U1847.1/102 NA NA AMDIS Splitless 1846.3 U1849.2/285 NA NA AMDIS Splitless 1850 U1856.9/374 NA NA AMDIS Splitless 1855.6 U1874.5/275 NA NA AMDIS Splitless 1873.2 U1917.5/94 NA NA AMDIS Splitless 1922.5 U1928.1/275 NA NA AMDIS Splitless 1928.2 U1929.0/94 NA NA AMDIS Splitless 1935 U1944.8/232 NA NA AMDIS Splitless 1945.7 U1972.3/394 NA NA AMDIS Splitless 1978.1 U2014.3/480 NA NA AMDIS Splitless 2013.9 U2025.2/204 NA NA AMDIS Splitless 2024.3 U2106/245 NA NA AMDIS Splitless 2105.5 U2138.9/319 NA NA AMDIS Splitless 2138.7 U2142.9/204 NA NA AMDIS Splitless 2146.1 U2166.3/249 NA NA AMDIS Splitless 2171.6 U2170.2/235 NA NA AMDIS Splitless 2172.1 U2174.8/204 NA NA AMDIS Splitless 2171.1 U2184.1/299 NA NA AMDIS Splitless 2183.2 U2251.3/179(hydroxyphenyl group) NA NA AMDIS Splitless 2251.2 U2279.8/290 NA NA AMDIS Splitless 2279.9 U2291.2/204 NA NA AMDIS Splitless 2292.2 U2300.3/204 NA NA AMDIS Splitless 2298.8 U2302.4/292 NA NA AMDIS Splitless 2301.2 U2340.1/245 NA NA AMDIS Splitless 2340.7 U2367.2/393 NA NA AMDIS Splitless 2370 U2373.5/292 NA NA AMDIS Splitless 2375.9 U2400.1/179 NA NA TL S10 U2403.6/363 NA NA AMDIS Splitless 2404.4 U2404.4/204 NA NA AMDIS Splitless 2408 U2412.1/157 NA NA TL Splitless U2418.3/204 NA NA AMDIS Splitless 2420 U2432.7/204 NA NA AMDIS Splitless 2433.5 U2445.7/360 NA NA AMDIS Splitless 2445.2 U2458.9/430 NA NA AMDIS Splitless 2457.3 U2471.9/435 NA NA AMDIS Splitless 2471.7 U2473.7/259 NA NA AMDIS Splitless 2472.6 U2499.5/363 NA NA AMDIS Splitless 2497.7 U2501.4/321 NA NA AMDIS Splitless 2502.9 U2507.8/321 NA NA AMDIS S10 2469.4 U2508.7/448 NA NA AMDIS Splitless 2508.3 U2511.5/261 NA NA AMDIS Splitless 2510.1 U2514.4/204 NA NA AMDIS Splitless 2512.6 U2516.6/361 NA NA AMDIS Splitless 2515.5 U2517.8/335 NA NA AMDIS Splitless 2519.9 U2521.1/268 NA NA AMDIS S10 2486.6 U2524.6/319(polyol) NA NA AMDIS Splitless 2524.6 U2529.8/361 NA NA AMDIS Splitless 2526.6 U2546.3/204 NA NA AMDIS Splitless 2540.6 U2548.5/204 NA NA AMDIS Splitless 2547.2 U2550.4/219(sug) NA NA TL Splitless U2552.9/204 NA NA AMDIS Splitless 2557.7 U2558.6/217 NA NA AMDIS Splitless 2557.4 U2593.5/289 NA NA AMDIS Splitless 2591.9 U2614.8/233 NA NA TL Splitless specific U2615.6/204 NA NA AMDIS Splitless 2612.1 U2627.8/289 NA NA AMDIS Splitless 2627.1 U2631.7/361 NA NA AMDIS Splitless 2631.8 U2659.3/204 NA NA AMDIS Splitless 2658.7 U2671/258 NA NA AMDIS Splitless 2670.6 U2681.6/204 NA NA AMDIS Splitless 2684.9 U2685.1/361 NA NA AMDIS Splitless 2684.9 U2689.5/292 NA NA TL Splitless specific U2701/361 NA NA AMDIS Splitless 2701.1 U2723/361 NA NA AMDIS Splitless 2722.3 U2731.2/160 NA NA TL Splitless U2736.6/361 NA NA AMDIS Splitless 2739.5 U2764.1/361 NA NA AMDIS Splitless 2762.3 U2766.5/433 NA NA AMDIS Splitless 2766.2 U2779.9/361 NA NA AMDIS Splitless 2778.3 U2790.1/361 NA NA AMDIS Splitless 2790.7 U2791.7/204 NA NA AMDIS Splitless 2792.8 U2802.8/355 NA NA AMDIS Splitless 2802 U2841.2/361 NA NA AMDIS Splitless 2840.2 U2872.3/361 NA NA AMDIS Splitless 2870.5 U2894.7/433(Galactinol) NA NA AMDIS Splitless 2894.6 U2910.9/433 NA NA AMDIS Splitless 2909.3 U2916.1/204 NA NA TL Splitless specific U2922.1/251 NA NA AMDIS Splitless 2922.7 U2932.3/204(479) NA NA AMDIS Splitless 2931.5 U2974.4/204(479) NA NA TL Splitless specific U3054.3/204 NA NA AMDIS Splitless 3053.9 U3068.9/333 NA NA AMDIS Splitless 3068.6 U3083.6/204 NA NA AMDIS Splitless 3084.9 U3110.1/433 NA NA AMDIS Splitless 3109.7 U3171.3/249(Feruloylate) NA NA AMDIS Splitless 3170.9 U3188.1/361 NA NA AMDIS Splitless 3189.7 U3205.6/249 NA NA AMDIS Splitless 3206.2 U3300.5/259 NA NA AMDIS Splitless 3301.5 U3302.7/444 NA NA TL Splitless flavos U3382.8/441 NA NA AMDIS Splitless 3384.2 U3388.5/363 NA NA AMDIS Splitless 3389.8 U3400.7/361 NA NA AMDIS Splitless 3400 U3411.9/444 NA NA TL Splitless flavos U3442.3/361 NA NA AMDIS Splitless 3444.7 U3471.6/361 NA NA AMDIS Splitless 3473.6 U3477.2/361 NA NA AMDIS Splitless 3476.8 U3486.5/361(trisaccharide) NA NA AMDIS Splitless 3487.7 U3517.3/569 NA NA TL Splitless specific U3548.5/560 NA NA TL Splitless specific U3554.9/361 NA NA AMDIS Splitless 3554.3 U3585.6/316 NA NA AMDIS Splitless 3584 U3586.3/316 NA NA AMDIS Splitless 3579.3 U3636.1/368 NA NA AMDIS Splitless 3637.2 U3693.4/204(digalactosylPinitol) NA NA AMDIS Splitless 3694.9 U3732.7/368(sinapinoylglycoside) NA NA AMDIS Splitless 3736.5 U3898.1/204 NA NA AMDIS Splitless 4018.4 U3910.6/597(Trigalactosylglycerol) NA NA TL Splitless specific U3940.3/204 NA NA AMDIS Splitless 3937.2 U4382.4/385 NA NA AMDIS Splitless 4379.9 U4481.2/371 NA NA AMDIS Splitless 4474.3 U4957.5/361 NA NA AMDIS Splitless 4959.8 METABOLITES_END #END