#METABOLOMICS WORKBENCH lrajjou_20250113_051114 DATATRACK_ID:5524 STUDY_ID:ST003918 ANALYSIS_ID:AN006434 PROJECT_ID:PR002451 VERSION 1 CREATED_ON May 16, 2025, 7:31 am #PROJECT PR:PROJECT_TITLE Metabolomic changes in Vigna unguiculata imbibed seeds produced under combined PR:PROJECT_TITLE stresses (heat stress, light stress and humidity) PR:PROJECT_TYPE Research PR:PROJECT_SUMMARY Vigna unguiculata seeds germination and GC-MS based metabolomic analysis - PR:PROJECT_SUMMARY phenotype of the cowpea genotype under the different stress applied - effect of PR:PROJECT_SUMMARY heat stress - effect of light stress - effect of humidity percentage - the PR:PROJECT_SUMMARY results of the metabolites profiling of the genotype under stress condition - PR:PROJECT_SUMMARY specify which type of metabolites are affected or not affected by the stress PR:PROJECT_SUMMARY condition PR:INSTITUTE INRAE PR:DEPARTMENT IJPB/Institut Jean-Pierre Bourgin 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 Metabolomic Insights into the Impact of Germination Conditions on Nutritional ST:STUDY_TITLE Quality of Cowpea (Vigna unguiculata) Seeds ST:STUDY_TYPE GC Metabolomics of germination ST:STUDY_SUMMARY Cowpea (Vigna unguiculata) is a robust and adaptable pulse crop that grows in ST:STUDY_SUMMARY arid and tropical regions. It serves as a vital source of nutrition, providing ST:STUDY_SUMMARY proteins, carbohydrates, fibers, minerals, and vitamins. This pioneer study used ST:STUDY_SUMMARY integrated metabolomics to investigate the effects of germination conditions ST:STUDY_SUMMARY (i.e. temperature [25 °C to 35 °C], light exposure [0–12 h], and water ST:STUDY_SUMMARY content [80%–140%]) on the metabolic content in cowpea seeds. These data can ST:STUDY_SUMMARY be valuable for optimizing germination conditions to enhance the nutritional ST:STUDY_SUMMARY quality of pulses and provide a deeper understanding of the impact of ST:STUDY_SUMMARY germination on seed metabolism, benefiting the food industry and consumers. ST:INSTITUTE INRAE ST:DEPARTMENT IJPB/Institut Jean-Pierre BOURGIN 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 Vigna unguiculata SU:TAXONOMY_ID 3917 #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 Cow_01 temp_25°C-C-R1 Culture_Condition_Light:Control | Culture_Condition_Temperature:25°C | Culture_Condition_Humidity:Control | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_condition=Control; RAW_FILE_NAME(Raw_file_name)=IJPB_22090738 SUBJECT_SAMPLE_FACTORS Cow_02 temp_25°C-C-R2 Culture_Condition_Light:Control | Culture_Condition_Temperature:25°C | Culture_Condition_Humidity:Control | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_condition=Control; RAW_FILE_NAME(Raw_file_name)=IJPB_22090733 SUBJECT_SAMPLE_FACTORS Cow_03 temp_25°C-C-R3 Culture_Condition_Light:Control | Culture_Condition_Temperature:25°C | Culture_Condition_Humidity:Control | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_condition=Control; RAW_FILE_NAME(Raw_file_name)=IJPB_22091308 SUBJECT_SAMPLE_FACTORS Cow_04 temp_25°C-G-light_0H-H_140-R1 Culture_Condition_Light:0 H | Culture_Condition_Temperature:25°C | Culture_Condition_Humidity:140 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_condition=Germination; RAW_FILE_NAME(Raw_file_name)=IJPB_22090735 SUBJECT_SAMPLE_FACTORS Cow_05 temp_25°C-G-light_0H-H_140-R2 Culture_Condition_Light:0 H | Culture_Condition_Temperature:25°C | Culture_Condition_Humidity:140 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_condition=Germination; RAW_FILE_NAME(Raw_file_name)=IJPB_22091310 SUBJECT_SAMPLE_FACTORS Cow_06 temp_25°C-G-light_0H-H_140-R3 Culture_Condition_Light:0 H | Culture_Condition_Temperature:25°C | Culture_Condition_Humidity:140 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_condition=Germination; RAW_FILE_NAME(Raw_file_name)=IJPB_22091318 SUBJECT_SAMPLE_FACTORS Cow_07 temp_25°C-G-light_0H-H_80-R1 Culture_Condition_Light:0 H | Culture_Condition_Temperature:25°C | Culture_Condition_Humidity:80 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_condition=Germination; RAW_FILE_NAME(Raw_file_name)=IJPB_22090737 SUBJECT_SAMPLE_FACTORS Cow_08 temp_25°C-G-light_0H-H_80-R2 Culture_Condition_Light:0 H | Culture_Condition_Temperature:25°C | Culture_Condition_Humidity:80 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_condition=Germination; RAW_FILE_NAME(Raw_file_name)=IJPB_22090748 SUBJECT_SAMPLE_FACTORS Cow_09 temp_25°C-G-light_0H-H_80-R3 Culture_Condition_Light:0 H | Culture_Condition_Temperature:25°C | Culture_Condition_Humidity:80 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_condition=Germination; RAW_FILE_NAME(Raw_file_name)=IJPB_22091321 SUBJECT_SAMPLE_FACTORS Cow_10 temp_25°C-G-light_12H-H_140-R1 Culture_Condition_Light:12 H | Culture_Condition_Temperature:25°C | Culture_Condition_Humidity:140 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_condition=Germination; RAW_FILE_NAME(Raw_file_name)=IJPB_22090745 SUBJECT_SAMPLE_FACTORS Cow_11 temp_25°C-G-light_12H-H_140-R2 Culture_Condition_Light:12 H | Culture_Condition_Temperature:25°C | Culture_Condition_Humidity:140 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_condition=Germination; RAW_FILE_NAME(Raw_file_name)=IJPB_22091317 SUBJECT_SAMPLE_FACTORS Cow_12 temp_25°C-G-light_12H-H_140-R3 Culture_Condition_Light:12 H | Culture_Condition_Temperature:25°C | Culture_Condition_Humidity:140 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_condition=Germination; RAW_FILE_NAME(Raw_file_name)=IJPB_22091315 SUBJECT_SAMPLE_FACTORS Cow_13 temp_25°C-G-light_12H-H_80-R1 Culture_Condition_Light:12 H | Culture_Condition_Temperature:25°C | Culture_Condition_Humidity:80 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_condition=Germination; RAW_FILE_NAME(Raw_file_name)=IJPB_22090734 SUBJECT_SAMPLE_FACTORS Cow_14 temp_25°C-G-light_12H-H_80-R2 Culture_Condition_Light:12 H | Culture_Condition_Temperature:25°C | Culture_Condition_Humidity:80 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_condition=Germination; RAW_FILE_NAME(Raw_file_name)=IJPB_22090731 SUBJECT_SAMPLE_FACTORS Cow_15 temp_25°C-G-light_12H-H_80-R3 Culture_Condition_Light:12 H | Culture_Condition_Temperature:25°C | Culture_Condition_Humidity:80 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_condition=Germination; RAW_FILE_NAME(Raw_file_name)=IJPB_22091311 SUBJECT_SAMPLE_FACTORS Cow_16 temp_30°C-G-light_6H-H_110-R1 Culture_Condition_Light:6 H | Culture_Condition_Temperature:30°C | Culture_Condition_Humidity:110 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_condition=Germination; RAW_FILE_NAME(Raw_file_name)=IJPB_22090749 SUBJECT_SAMPLE_FACTORS Cow_17 temp_30°C-G-light_6H-H_110-R2 Culture_Condition_Light:6 H | Culture_Condition_Temperature:30°C | Culture_Condition_Humidity:110 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_condition=Germination; RAW_FILE_NAME(Raw_file_name)=IJPB_22090742 SUBJECT_SAMPLE_FACTORS Cow_18 temp_30°C-G-light_6H-H_110-R3 Culture_Condition_Light:6 H | Culture_Condition_Temperature:30°C | Culture_Condition_Humidity:110 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_condition=Germination; RAW_FILE_NAME(Raw_file_name)=IJPB_22091306 SUBJECT_SAMPLE_FACTORS Cow_19 temp_35°C-G-light_0H-H_140-R1 Culture_Condition_Light:0 H | Culture_Condition_Temperature:35°C | Culture_Condition_Humidity:140 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_condition=Germination; RAW_FILE_NAME(Raw_file_name)=IJPB_22090732 SUBJECT_SAMPLE_FACTORS Cow_20 temp_35°C-G-light_0H-H_140-R2 Culture_Condition_Light:0 H | Culture_Condition_Temperature:35°C | Culture_Condition_Humidity:140 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_condition=Germination; RAW_FILE_NAME(Raw_file_name)=IJPB_22091319 SUBJECT_SAMPLE_FACTORS Cow_21 temp_35°C-G-light_0H-H_140-R3 Culture_Condition_Light:0 H | Culture_Condition_Temperature:35°C | Culture_Condition_Humidity:140 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_condition=Germination; RAW_FILE_NAME(Raw_file_name)=IJPB_22091304 SUBJECT_SAMPLE_FACTORS Cow_22 temp_35°C-G-light_0H-H_80-R1 Culture_Condition_Light:0 H | Culture_Condition_Temperature:35°C | Culture_Condition_Humidity:80 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_condition=Germination; RAW_FILE_NAME(Raw_file_name)=IJPB_22090736 SUBJECT_SAMPLE_FACTORS Cow_23 temp_35°C-G-light_0H-H_80-R2 Culture_Condition_Light:0 H | Culture_Condition_Temperature:35°C | Culture_Condition_Humidity:80 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_condition=Germination; RAW_FILE_NAME(Raw_file_name)=IJPB_22090743 SUBJECT_SAMPLE_FACTORS Cow_24 temp_35°C-G-light_0H-H_80-R3 Culture_Condition_Light:0 H | Culture_Condition_Temperature:35°C | Culture_Condition_Humidity:80 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_condition=Germination; RAW_FILE_NAME(Raw_file_name)=IJPB_22091307 SUBJECT_SAMPLE_FACTORS Cow_25 temp_35°C-G-light_12H-H_140-R1 Culture_Condition_Light:12 H | Culture_Condition_Temperature:35°C | Culture_Condition_Humidity:140 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_condition=Germination; RAW_FILE_NAME(Raw_file_name)=IJPB_22090747 SUBJECT_SAMPLE_FACTORS Cow_26 temp_35°C-G-light_12H-H_140-R2 Culture_Condition_Light:12 H | Culture_Condition_Temperature:35°C | Culture_Condition_Humidity:140 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_condition=Germination; RAW_FILE_NAME(Raw_file_name)=IJPB_22091314 SUBJECT_SAMPLE_FACTORS Cow_27 temp_35°C-G-light_12H-H_140-R3 Culture_Condition_Light:12 H | Culture_Condition_Temperature:35°C | Culture_Condition_Humidity:140 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_condition=Germination; RAW_FILE_NAME(Raw_file_name)=IJPB_22091316 SUBJECT_SAMPLE_FACTORS Cow_28 temp_35°C-G-light_12H-H_80-R1 Culture_Condition_Light:12 H | Culture_Condition_Temperature:35°C | Culture_Condition_Humidity:80 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_condition=Germination; RAW_FILE_NAME(Raw_file_name)=IJPB_22090744 SUBJECT_SAMPLE_FACTORS Cow_29 temp_35°C-G-light_12H-H_80-R2 Culture_Condition_Light:12 H | Culture_Condition_Temperature:35°C | Culture_Condition_Humidity:80 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_condition=Germination; RAW_FILE_NAME(Raw_file_name)=IJPB_22091309 SUBJECT_SAMPLE_FACTORS Cow_30 temp_35°C-G-light_12H-H_80-R3 Culture_Condition_Light:12 H | Culture_Condition_Temperature:35°C | Culture_Condition_Humidity:80 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_condition=Germination; RAW_FILE_NAME(Raw_file_name)=IJPB_22091305 SUBJECT_SAMPLE_FACTORS Cow_31 temp_30°C-I5H-R1 Culture_Condition_Light:Control | Culture_Condition_Temperature:30°C | Culture_Condition_Humidity:Control | Culture_Condition_Imbibition:5 H | Sample source:Seed Culture_condition=Imbibition; RAW_FILE_NAME(Raw_file_name)=IJPB_22090741 SUBJECT_SAMPLE_FACTORS Cow_32 temp_30°C-I5H-R2 Culture_Condition_Light:Control | Culture_Condition_Temperature:30°C | Culture_Condition_Humidity:Control | Culture_Condition_Imbibition:5 H | Sample source:Seed Culture_condition=Imbibition; RAW_FILE_NAME(Raw_file_name)=IJPB_22090746 SUBJECT_SAMPLE_FACTORS Cow_33 temp_30°C-I5H-R3 Culture_Condition_Light:Control | Culture_Condition_Temperature:30°C | Culture_Condition_Humidity:Control | Culture_Condition_Imbibition:5 H | Sample source:Seed Culture_condition=Imbibition; RAW_FILE_NAME(Raw_file_name)=IJPB_22091320 #COLLECTION CO:COLLECTION_SUMMARY Cowpea seeds (80 g) were soaked in 320 mL of water (1:4 w/v ratio, pH 6.0) at CO:COLLECTION_SUMMARY 30 °C for 5 hours to complete the water uptake phase and initiate CO:COLLECTION_SUMMARY germination. After soaking, the seeds were drained and transferred to a CO:COLLECTION_SUMMARY controlled environment for germination. A factorial experimental design was CO:COLLECTION_SUMMARY applied, testing three variables—temperature (25 and 35 °C), light regime CO:COLLECTION_SUMMARY (dark vs. 12 h light/12 h dark), and water content (80% and 140% of seed dry CO:COLLECTION_SUMMARY weight)—each at two levels. In addition, a medium condition was included as a CO:COLLECTION_SUMMARY reference, with seeds incubated at 30 °C under a 6 h light/18 h dark cycle CO:COLLECTION_SUMMARY and at 110% of seed dry weight. Germination was conducted in a BINDER-KMF 240 CO:COLLECTION_SUMMARY chamber maintained at 95% relative humidity. To ensure precise control of CO:COLLECTION_SUMMARY moisture levels, water was manually sprayed 18 hours after the start of CO:COLLECTION_SUMMARY germination: 60 mL for the 110% condition and 120 mL for the 140% condition (dry CO:COLLECTION_SUMMARY basis). Water content was monitored hourly by measuring seed weight. CO:COLLECTION_SUMMARY Illumination was provided by a white LED light source. After 24 hours, seeds CO:COLLECTION_SUMMARY were categorized as non-germinated (no radicle emergence), germinated (radicle < CO:COLLECTION_SUMMARY 5 mm), or sprouted (radicle > 5 mm). Only germinated seeds were retained for CO:COLLECTION_SUMMARY subsequent -omics analyses. These seeds were collected and immediately stored at CO:COLLECTION_SUMMARY –40 °C. All samples were freeze-dried and finely ground using a QIAGEN CO:COLLECTION_SUMMARY TissueLyser II ball mill. The resulting flour was freeze-dried once more and CO:COLLECTION_SUMMARY stored at –20 °C until analysis. CO:SAMPLE_TYPE Seeds CO:STORAGE_CONDITIONS -20℃ #TREATMENT TR:TREATMENT_SUMMARY Cowpea seeds (80 g) were soaked in 320 mL of water (1:4 w/v ratio, pH 6.0) at TR:TREATMENT_SUMMARY 30 °C for 5 hours to complete the water uptake phase and initiate TR:TREATMENT_SUMMARY germination. After soaking, the seeds were drained and transferred to a TR:TREATMENT_SUMMARY controlled environment for germination. A factorial experimental design was TR:TREATMENT_SUMMARY applied, testing three variables—temperature (25 and 35 °C), light regime TR:TREATMENT_SUMMARY (dark vs. 12 h light/12 h dark), and water content (80% and 140% of seed dry TR:TREATMENT_SUMMARY weight)—each at two levels. In addition, a medium condition was included as a TR:TREATMENT_SUMMARY reference, with seeds incubated at 30 °C under a 6 h light/18 h dark cycle TR:TREATMENT_SUMMARY and at 110% of seed dry weight. Germination was conducted in a BINDER-KMF 240 TR:TREATMENT_SUMMARY chamber maintained at 95% relative humidity. To ensure precise control of TR:TREATMENT_SUMMARY moisture levels, water was manually sprayed 18 hours after the start of TR:TREATMENT_SUMMARY germination: 60 mL for the 110% condition and 120 mL for the 140% condition (dry TR:TREATMENT_SUMMARY basis). Water content was monitored hourly by measuring seed weight. TR:TREATMENT_SUMMARY Illumination was provided by a white LED light source. After 24 hours, seeds TR:TREATMENT_SUMMARY were categorized as non-germinated (no radicle emergence), germinated (radicle < TR:TREATMENT_SUMMARY 5 mm), or sprouted (radicle > 5 mm). Only germinated seeds were retained for TR:TREATMENT_SUMMARY subsequent -omics analyses. These seeds were collected and immediately stored at TR:TREATMENT_SUMMARY –40 °C. All samples were freeze-dried and finely ground using a QIAGEN TR:TREATMENT_SUMMARY TissueLyser II ball mill. The resulting flour was freeze-dried once more and TR:TREATMENT_SUMMARY stored at –20 °C until analysis. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Metabolite samples were prepared from three biological replicates of 20 mg each SP:SAMPLEPREP_SUMMARY of dry, soaked, or germinated cowpea flour. Each sample was placed in 2 mL SP:SAMPLEPREP_SUMMARY Safe-Lock Eppendorf tubes (Eppendorf AG, Hamburg, Germany). The frozen, ground SP:SAMPLEPREP_SUMMARY samples were resuspended in 1 mL of water/acetonitrile/isopropanol (2:3:3, SP:SAMPLEPREP_SUMMARY v/v/v) at -20 °C, supplemented with ribitol at a final concentration of 4 SP:SAMPLEPREP_SUMMARY µg/mL, and extracted at 4 °C with shaking at 1400 rpm for 10 minutes using an SP:SAMPLEPREP_SUMMARY Eppendorf Thermomixer. The samples were then centrifuged at 20,000×g for 5 SP:SAMPLEPREP_SUMMARY minutes to remove insoluble material. Twenty-five microliters of the resulting SP:SAMPLEPREP_SUMMARY extract were collected, dried for 150 minutes using a SpeedVac (Savant SP:SAMPLEPREP_SUMMARY SPD131DDA, Thermo Fisher Scientific, Waltham, MA, USA), and stored at -80 °C. SP:SAMPLEPREP_SUMMARY Prior to further analysis, the samples were thawed at room temperature for 15 SP:SAMPLEPREP_SUMMARY minutes and then dried again for 1 hour in the SpeedVac. Subsequently, 10 µL of SP:SAMPLEPREP_SUMMARY 20 mg/mL methoxyamine in pyridine was added to each sample, as well as to SP:SAMPLEPREP_SUMMARY blanks, and amino acid and sugar standards. The reaction was conducted at 28 °C SP:SAMPLEPREP_SUMMARY for 90 minutes with continuous shaking in the Eppendorf Thermomixer. After this, SP:SAMPLEPREP_SUMMARY 90 µL of N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) were added, and SP:SAMPLEPREP_SUMMARY the reaction continued for 30 minutes at 37 °C. After cooling, 50 µL of each SP:SAMPLEPREP_SUMMARY sample were transferred to Agilent vials for injection. Two hours after the SP:SAMPLEPREP_SUMMARY derivatization process, 1 µL of each sample was injected in splitless mode into SP:SAMPLEPREP_SUMMARY an Agilent 7890A gas chromatograph coupled to an Agilent 5975C mass SP:SAMPLEPREP_SUMMARY spectrometer. The chromatographic separation was performed using an Rxi-5SilMS SP:SAMPLEPREP_SUMMARY column from Restek (30 m with a 10 m Integra-Guard pre-column). Before each SP:SAMPLEPREP_SUMMARY series of analyses, the GC liner (Restek #20994) was replaced, and 10 cm of the SP:SAMPLEPREP_SUMMARY column was trimmed. The oven temperature program began at 70 °C (held for 7 SP:SAMPLEPREP_SUMMARY minutes), followed by a ramp of 10 °C/min to 325 °C, where it was held for 4 SP:SAMPLEPREP_SUMMARY minutes (total run time: 36.5 minutes). Helium was used as the carrier gas with SP:SAMPLEPREP_SUMMARY a constant flow rate of 1.52 mL/min. The following GC-MS temperatures were used: SP:SAMPLEPREP_SUMMARY injector at 250 °C, transfer line at 290 °C, ion source at 250 °C, and SP:SAMPLEPREP_SUMMARY quadrupole at 150 °C. Samples and blanks were analyzed in randomized order. SP:SAMPLEPREP_SUMMARY Amino acid standards were injected at the beginning and end of the analysis to SP:SAMPLEPREP_SUMMARY monitor derivatization stability. Additionally, an alkane mix (C10, C12, C15, SP:SAMPLEPREP_SUMMARY C19, C22, C28, C32, and C36) was injected midway through the run queue for SP:SAMPLEPREP_SUMMARY external retention index (RI) calibration. Data were acquired at a rate of five SP:SAMPLEPREP_SUMMARY scans per second. Raw Agilent data files were converted to NetCDF format and SP:SAMPLEPREP_SUMMARY analyzed using AMDIS (http://chemdata.nist.gov/massspc/amdis/). Metabolite SP:SAMPLEPREP_SUMMARY identification was carried out using an in-house retention index/mass spectral SP:SAMPLEPREP_SUMMARY library. Peak areas were quantified using QuanLynx software (Waters Corporation, SP:SAMPLEPREP_SUMMARY Milford, MA, USA) after conversion of the NetCDF files into MassLynx (Waters) SP:SAMPLEPREP_SUMMARY format. #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/minutes 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 1.52mL/min CH:COLUMN_TEMPERATURE Oven temperature ramp was 70 °C for 7 min then 10 °C/min to 325 °C with final CH:COLUMN_TEMPERATURE hold at 325°C for 4 minutes (total run length 36.5 minutes) #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 temp_25°C-C-R1 temp_25°C-C-R2 temp_25°C-C-R3 temp_25°C-G-light_0H-H_140-R1 temp_25°C-G-light_0H-H_140-R2 temp_25°C-G-light_0H-H_140-R3 temp_25°C-G-light_0H-H_80-R1 temp_25°C-G-light_0H-H_80-R2 temp_25°C-G-light_0H-H_80-R3 temp_25°C-G-light_12H-H_140-R1 temp_25°C-G-light_12H-H_140-R2 temp_25°C-G-light_12H-H_140-R3 temp_25°C-G-light_12H-H_80-R1 temp_25°C-G-light_12H-H_80-R2 temp_25°C-G-light_12H-H_80-R3 temp_30°C-G-light_6H-H_110-R1 temp_30°C-G-light_6H-H_110-R2 temp_30°C-G-light_6H-H_110-R3 temp_35°C-G-light_0H-H_140-R1 temp_35°C-G-light_0H-H_140-R2 temp_35°C-G-light_0H-H_140-R3 temp_35°C-G-light_0H-H_80-R1 temp_35°C-G-light_0H-H_80-R2 temp_35°C-G-light_0H-H_80-R3 temp_35°C-G-light_12H-H_140-R1 temp_35°C-G-light_12H-H_140-R2 temp_35°C-G-light_12H-H_140-R3 temp_35°C-G-light_12H-H_80-R1 temp_35°C-G-light_12H-H_80-R2 temp_35°C-G-light_12H-H_80-R3 temp_30°C-I5H-R1 temp_30°C-I5H-R2 temp_30°C-I5H-R3 Factors Culture_Condition_Light:Control | Culture_Condition_Temperature:25°C | Culture_Condition_Humidity:Control | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_Condition_Light:Control | Culture_Condition_Temperature:25°C | Culture_Condition_Humidity:Control | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_Condition_Light:Control | Culture_Condition_Temperature:25°C | Culture_Condition_Humidity:Control | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_Condition_Light:0 H | Culture_Condition_Temperature:25°C | Culture_Condition_Humidity:140 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_Condition_Light:0 H | Culture_Condition_Temperature:25°C | Culture_Condition_Humidity:140 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_Condition_Light:0 H | Culture_Condition_Temperature:25°C | Culture_Condition_Humidity:140 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_Condition_Light:0 H | Culture_Condition_Temperature:25°C | Culture_Condition_Humidity:80 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_Condition_Light:0 H | Culture_Condition_Temperature:25°C | Culture_Condition_Humidity:80 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_Condition_Light:0 H | Culture_Condition_Temperature:25°C | Culture_Condition_Humidity:80 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_Condition_Light:12 H | Culture_Condition_Temperature:25°C | Culture_Condition_Humidity:140 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_Condition_Light:12 H | Culture_Condition_Temperature:25°C | Culture_Condition_Humidity:140 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_Condition_Light:12 H | Culture_Condition_Temperature:25°C | Culture_Condition_Humidity:140 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_Condition_Light:12 H | Culture_Condition_Temperature:25°C | Culture_Condition_Humidity:80 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_Condition_Light:12 H | Culture_Condition_Temperature:25°C | Culture_Condition_Humidity:80 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_Condition_Light:12 H | Culture_Condition_Temperature:25°C | Culture_Condition_Humidity:80 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_Condition_Light:6 H | Culture_Condition_Temperature:30°C | Culture_Condition_Humidity:110 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_Condition_Light:6 H | Culture_Condition_Temperature:30°C | Culture_Condition_Humidity:110 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_Condition_Light:6 H | Culture_Condition_Temperature:30°C | Culture_Condition_Humidity:110 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_Condition_Light:0 H | Culture_Condition_Temperature:35°C | Culture_Condition_Humidity:140 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_Condition_Light:0 H | Culture_Condition_Temperature:35°C | Culture_Condition_Humidity:140 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_Condition_Light:0 H | Culture_Condition_Temperature:35°C | Culture_Condition_Humidity:140 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_Condition_Light:0 H | Culture_Condition_Temperature:35°C | Culture_Condition_Humidity:80 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_Condition_Light:0 H | Culture_Condition_Temperature:35°C | Culture_Condition_Humidity:80 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_Condition_Light:0 H | Culture_Condition_Temperature:35°C | Culture_Condition_Humidity:80 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_Condition_Light:12 H | Culture_Condition_Temperature:35°C | Culture_Condition_Humidity:140 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_Condition_Light:12 H | Culture_Condition_Temperature:35°C | Culture_Condition_Humidity:140 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_Condition_Light:12 H | Culture_Condition_Temperature:35°C | Culture_Condition_Humidity:140 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_Condition_Light:12 H | Culture_Condition_Temperature:35°C | Culture_Condition_Humidity:80 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_Condition_Light:12 H | Culture_Condition_Temperature:35°C | Culture_Condition_Humidity:80 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_Condition_Light:12 H | Culture_Condition_Temperature:35°C | Culture_Condition_Humidity:80 | Culture_Condition_Imbibition:Control | Sample source:Seed Culture_Condition_Light:Control | Culture_Condition_Temperature:30°C | Culture_Condition_Humidity:Control | Culture_Condition_Imbibition:5 H | Sample source:Seed Culture_Condition_Light:Control | Culture_Condition_Temperature:30°C | Culture_Condition_Humidity:Control | Culture_Condition_Imbibition:5 H | Sample source:Seed Culture_Condition_Light:Control | Culture_Condition_Temperature:30°C | Culture_Condition_Humidity:Control | Culture_Condition_Imbibition:5 H | Sample source:Seed 2-Aminoadipic acid 0.00245968976189223 0.00179783563716645 0.00170910346713441 0.108941942192157 0.121083793486074 0.115566190380011 0.0273651459654917 0.0280279872004407 0.0279252969334155 0.119426691226136 0.125422837606897 0.129566938660474 0.027292150212509 0.0261914824550703 0.0360428322599139 0.211729705550261 0.214212190237618 0.209087328396572 0.198417165278216 0.205480999802461 0.196729233337995 0.169763593541195 0.172578361431888 0.178487195749946 0.183624203915003 0.195821689035556 0.177617680278939 0.17372447558114 0.170636511914724 0.170499700775097 0.000845232263583429 0.000846541854993334 0.00106840592882518 2-Hydroxy-3-methylbutyric acid 0.0000599938575040229 0.0000692868523675787 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000561645498355662 0.0000650148710612312 0.0000952432720781502 2-Hydroxyglutarate 0.00455596881673495 0.00483935991346964 0.0045350338337102 0.00926428568620717 0.0102864141199979 0.00946245585855421 0.00589927585422001 0.00551328599458902 0.00583472368022343 0.00891020719434842 0.00973056615937684 0.00981889339144839 0.00423867512999944 0.00579661292931211 0.00745103791055709 0.00746670783487998 0.00756663546314038 0.00752278100086973 0.00974579388259571 0.0103621579844994 0.0100142284628579 0.00764664273010893 0.00770821505028854 0.00899388993501902 0.00833142154258605 0.00939161023573431 0.00866660218293892 0.00683939375768418 0.00696435880333547 0.00709091468023526 0.0000000032 0.0000000032 0.0000000032 2-Isopropylmalic acid 0.0000000032 0.0000000032 0.0000000032 0.00211106780571637 0.002641412310015 0.00275869747154707 0.000974025473110862 0.00108786841409344 0.000970049766990726 0.00234843084259525 0.00265903083492002 0.00279305553348874 0.00124381343333636 0.00136548468669549 0.00159739031808664 0.00134576040847593 0.00154442862385164 0.00148798260655493 0.0013712222733461 0.00161739010910828 0.00139361313927353 0.000443274604712856 0.000787511918361514 0.000916124310184601 0.0013866640667557 0.00159140756268318 0.00163478079092234 0.00101256804836594 0.00122295473071333 0.00102929042997026 0.0000000032 0.0000000032 0.0000000032 2-Pyrrolidinone 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.000070634746564676 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.000216805022089325 0.000372411689087396 0.0000000032 0.0000817712674549836 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.000676886899732566 0.000314831737879682 0.000864128575684516 3-Aminoisobutanoic acid 0.0000000032 0.0000000032 0.00015020536381497 0.00102060931600614 0.000946058031772744 0.00119982343153205 0.000228417755777733 0.0000869389763493064 0.000311610746317015 0.000479244841279484 0.00026417938239716 0.000991475113031073 0.00036678264798831 0.0000000032 0.000727593551168357 0.00111304485356624 0.000978049179431274 0.00160175364330819 0.00127587369698677 0.000361014702861767 0.00146194325315005 0.00104763681236277 0.000703401889672857 0.00121203953695892 0.00120856393095633 0.0017521736203556 0.0017264578608663 0.00113746225213052 0.0016956791044657 0.00112559118214248 0.0000000032 0.0000000032 0.0000000032 3-Hydroxymethylglutaric acid 0.000772766798358829 0.000529319352934608 0.000835759350085384 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.000226779246356699 0.000300440955764362 0.00025711373881562 4-Hydroxybutyric acid 0.0053978090330966 0.00450780026677492 0.00527740459225863 0.0000000032 0.0000000032 0.0000000032 0.00136530434383744 0.000929136555125527 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.00131983907756141 0.0000000032 0.0000000032 0.00252074057798388 0.00244387766931763 0.00221728566469976 0.0033527150792112 0.00481406804903196 0.00423606845107503 0.00315610666789591 0.00349929422654171 0.00435860144977247 0.0000000032 0.0000000032 0.00200235646712957 0.00528556380010881 0.00597569392348087 0.00598022394487511 0.0123460130399916 0.0108540761564017 0.0137206388344074 4-hydroxycinnamate-cis 0.000720440785096474 0.000702420615128844 0.00074119499918818 0.000461831643328505 0.000530887030660764 0.000606058239791768 0.000444266929651545 0.000488597610865652 0.000484087053928629 0.000548747990999679 0.000575971947194719 0.000582006650041563 0.000398390011499918 0.000518286944996687 0.000508971807628524 0.000512338803248798 0.000473162180126288 0.000553246669876424 0.000494243910413601 0.000639513957307061 0.000581044356173452 0.000470378262305913 0.000399688225538972 0.000416491314323173 0.00043211986863711 0.000552667316439246 0.00054137891457616 0.000383013107682097 0.000411038875103391 0.000431497942386831 0.000489127103115109 0.00044510656010656 0.000523167871485944 4-Hydroxycinnamate-trans 0.00573971889554225 0.00422841230257689 0.00465580451371976 0.00446760341220023 0.00478023938350549 0.00514393199934928 0.00429753780407627 0.00576020454917362 0.00468291726676268 0.00432436676309868 0.00510498349834983 0.00479674646716542 0.00421686873665188 0.00341166832339298 0.0044685456053068 0.00514128625890933 0.00457377201728149 0.00416418712887177 0.00373111656040543 0.00503868308702791 0.00349748593181066 0.00450538486950776 0.00450847097844113 0.00372169452638479 0.0045805894909688 0.00460205977907732 0.00403547302836531 0.00471734527957524 0.00390986435070306 0.00398359341563786 0.00391489088788939 0.004269329004329 0.00444962730923695 4-Hydroxyproline 0.00642351796407186 0.00635699251870324 0.00583816366293229 0.00243401738290681 0.00297823905558288 0.00233399219131284 0.00195096153846154 0.002023294059892 0.00172327412385982 0.00231725168756027 0.00221678712871287 0.00222309226932668 0.00107026614095614 0.00114448310139165 0.00111613930348259 0.00235796618597713 0.00350807577268195 0.00342926817525277 0.00535715546836685 0.00565630049261084 0.00504728897715988 0.00327220019821606 0.00362721393034826 0.00341034906588004 0.00365216256157635 0.00435471734892788 0.00414060009837678 0.00371917371826779 0.00354120595533499 0.00354360493827161 0.00237731134432784 0.00238107392607393 0.00265851084337349 5-Ethyl-Glucopyranoside 0.0000000032 0.0000000032 0.0000000032 1.27525075325929 1.26716230693556 1.23871025378233 0.0000000032 0.0449609081983309 0.0000000032 1.25915462873674 1.09817663366337 1.22107608478803 0.0000000032 0.0000000032 0.0000000032 0.255269124813526 0.306651849451645 0.281395223880597 1.34323463462482 1.37079713793103 1.31614285004965 0.0608411595639247 0.0634551542288557 0.0000000032 0.756183551724138 0.786127061403509 0.709173541564191 0.0328343802887008 0.0000000032 0.039697224691358 0.0000000032 0.00995203296703297 0.0000000032 Adenine-2 0.0000000032 0.00063956247963959 0.000611116484140531 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.000689972477794249 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.00070595217902118 0.000894676776827636 0.0000000032 Adenosine-6 0.0000902178975382568 0.000157813798836243 0.000140933593115766 0.00031463383228714 0.0003768945728808 0.000266328290222873 0.000212695595003287 0.000121559482899689 0.000167065130420867 0.000235528768884603 0.000267646864686469 0.000252242726517041 0.000221979628716938 0.0003405450629556 0.000239142620232172 0.000190416045085364 0.000203183781987371 0.000682814957470711 0.000472273990518228 0.000376200328407225 0.00111685534591195 0.000341970597951767 0.000240560530679934 0.000641079973779089 0.0001928013136289 0.000275256660168941 0.000271675684538449 0.00020426912228306 0.000320410256410256 0.000757400823045267 0.00012055805430618 0.000122051282051282 0.000173270682730924 Allantoin 0.123554624992991 0.142503868035303 0.103578570223019 0.0450653597295753 0.0486276884991555 0.0446446490314488 0.0475302031471591 0.0498352622433065 0.046487322895866 0.0555791380669792 0.0544229765905386 0.0537111044391986 0.0462661803894148 0.0441318249603886 0.0489204024749437 0.0618980351341406 0.065029062099149 0.037701161502387 0.0582439171522729 0.0638364904495391 0.041681271945898 0.0582874232423975 0.0709001986420427 0.0441441448583949 0.0696298537748955 0.0664626962653486 0.0663120414764826 0.0614321408462976 0.0485646435713276 0.0419411277887247 0.0659865800217766 0.05480818939069 0.0571212046733341 alphaaminobutyrate 0.0000000032 0.000131408688975302 0.0000000032 0.00031627791168936 0.000383056361844905 0.000289973550346758 0.0000000032 0.000130820040731094 0.0000000032 0.000333730861464513 0.000412651580832863 0.000400912585099166 0.0000000032 0.0000000032 0.000233408677698421 0.00108341200231542 0.000767260412512811 0.000769044779488392 0.000466990903492341 0.000470740922169457 0.000525949353327647 0.00111716139000575 0.00116039500847596 0.00162722602389502 0.000674998721874328 0.000788050133598319 0.000903650059731959 0.00139264186432205 0.00156676708758568 0.00135521694822069 0.0000000032 0.0000000032 0.0000000032 alpha-Tocopherol 0.0000000032 0.0000132468692353384 0.0000426165003221626 0.000075614036728421 0.00015966287817441 0.00019312537695638 0.0000258176222655169 0.0000134571254089524 0.0000000032 0.000155778171631949 0.000214729026419462 0.0000472688479277511 0.0000906766932151154 0.000036111229328075 0.0000117492726648781 0.000108997523474779 0.0000000032 0.00014688093189637 0.000198726931529034 0.000269370921063423 0.000136454266279435 0.000136318158658381 0.0000000032 0.000215384003707279 0.000184266247537364 0.000180874894602384 0.000226140914128567 0.000212916155249052 0.0000000032 0.000288418888930838 0.0000000032 0.0000214318471199205 0.0000649955581756179 Aminomalonic acid 0.000802474779179756 0.00037885402197764 0.000442788203653689 0.000400283021036261 0.000448989127644782 0.000300631286917745 0.0000465386378553653 0.000039536423999804 0.000108307842178333 0.000274113011676866 0.000381745849161755 0.000423991196245734 0.0000000032 0.0000569255086929365 0.0000000032 0.000298526391956892 0.000523440561910672 0.000334121041098552 0.000427254699207445 0.000614652403966466 0.000679831276260657 0.000388130097711548 0.000222617934495712 0.000492071774780664 0.000491211266057992 0.000685789906341736 0.000540441655670627 0.000611520279518878 0.000775382809954241 0.000809737206029495 0.000377587546109246 0.000440459252624061 0.000271169538069284 Arachidic acid 0.00269550898203593 0.00273644389027431 0.00229112518265952 0.0169581651376147 0.0143709296606001 0.0161183601756955 0.00370913708086785 0.00464302896416298 0.00375727796447432 0.017140274831244 0.016965495049505 0.0146298403990025 0.00430739773287334 0.00463083001988072 0.00388568656716418 0.0113356190949776 0.0114459571286142 0.00970489648531536 0.0172928298185385 0.017299157635468 0.0152292701092354 0.0172273637264618 0.0140167064676617 0.0144923795476893 0.017924763546798 0.0159405116959064 0.0172355041810133 0.01573606271777 0.017151017369727 0.018787975308642 0.00348660669665167 0.00314149350649351 0.00316809638554217 beta-Alanine 0.00585354907774628 0.00507489533751746 0.00505295025384346 0.0207835708280181 0.0234344083288253 0.0227269041725608 0.0118505458178106 0.0142719520346782 0.0149433613884567 0.022671086524368 0.0246911433344188 0.0249535385549753 0.0137828975022776 0.0134574470340378 0.016113904320924 0.0414061512311483 0.041885981955896 0.039705844521285 0.0398971030925411 0.0451733769176315 0.0408893401951573 0.0437052969489442 0.0469419194857698 0.0463053126786089 0.047839356643537 0.0506291789100916 0.0482132474022813 0.0515859840129961 0.054271681551152 0.0490751811980568 0.00584625469614524 0.00603273134216325 0.00644091701539795 beta-Sitosterol 0.0265475222509 0.0227619794494436 0.019789428546471 0.0426788862141382 0.0452960208924248 0.0542885591998888 0.0309831855626281 0.0248141177959291 0.0330529240426031 0.0378677765722807 0.0429136789640639 0.0431177326072094 0.0309783707229378 0.0352678356103386 0.0373761633303677 0.0281989441077866 0.0275108712077541 0.0448375613290396 0.0442398602402513 0.0513657187485426 0.0638074581534641 0.0412449833949391 0.0377808570488253 0.0538886140750642 0.0406205406680244 0.0396045062943361 0.0450406908401027 0.0323675251917698 0.0413800601142214 0.0438140566472008 0.0232398642541037 0.0201224084544686 0.0272561424410641 butanetriol 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000284392014744254 0.0000000032 0.0000000032 0.0000000032 0.000195968564606058 0.0000209273592967731 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.000322678666649841 0.000241637149163703 0.000207430546314335 0.000561772793616547 0.000629105723388849 0.000576401235479748 0.0000000032 0.000123201728772119 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.000230025332903417 0.000266458667775116 0.000335565341622775 0.0000000032 0.0000000032 0.0000000032 C20:1a 0.0000000032 0.0000000032 0.0000000032 0.000901463774564108 0.000856267002678616 0.000970526618160873 0.0000000032 0.0000000032 0.0000000032 0.00100596934422094 0.00151991836966786 0.000500369766099676 0.0000000032 0.0000000032 0.0000000032 0.00122124398605575 0.00066946863096777 0.0000000032 0.00152955334226838 0.0022902421192795 0.00071995796672474 0.00126165287194003 0.00154204084389498 0.00066533514081982 0.00180797921307628 0.00117331573331556 0.0000000032 0.00186981441478794 0.000902693417443749 0.000765451201271156 0.0000000032 0.0000000032 0.0000000032 Campesterol 0.0115898782256228 0.0105354779382283 0.00984350071729762 0.0137051693759862 0.014762743909663 0.017273524530534 0.00974093614823946 0.00855695297013365 0.0128932892052808 0.0112803294744968 0.0124461215152894 0.0129118417844618 0.0110107106829237 0.0111963512542463 0.0106042821483595 0.0124565962176447 0.0124575287335779 0.0155101642871993 0.0160821017005791 0.0188277485142335 0.0204643880198475 0.0140095748518611 0.0127492053150642 0.0186236120982943 0.0133889578860247 0.0138955337912204 0.0149472979374737 0.0109468938818926 0.0119446446235545 0.0172193650149528 0.0077676786795265 0.00675726880926176 0.00933356074104014 Catechin 0.0288274289832904 0.0440206259375265 0.0377791964122368 0.00578191367499416 0.00610991909932011 0.00638814598347529 0.0144300152731059 0.0157824861490038 0.0170570964983004 0.0050790579259528 0.00649843271202374 0.00532595505682496 0.00866223238592355 0.00667777784060906 0.00629333274033463 0.00523629155182188 0.0034735911458365 0.00706056927484584 0.0043137666910656 0.00471795370672474 0.00484483275072596 0.00782615031692956 0.00617010733950456 0.00762413586395492 0.00522293005700087 0.00345442284960524 0.00470292643280761 0.00499030079123155 0.00633561629240805 0.00717383110683034 0.0294975833226553 0.0313742906152496 0.0390462653866176 Cholesterol 0.00174320028818755 0.00186866060802218 0.0035856630496755 0.00202426759381024 0.00327205517726275 0.00291333282042881 0.00142251057410063 0.00298821918586549 0.00542388885662792 0.00256103441793981 0.00269391177973673 0.00213247835732705 0.00161696955493882 0.00283329052999469 0.00158740353150238 0.00204337453201846 0.00294913192017899 0.00381266391520633 0.00156648861549005 0.00769829991320691 0.00590344582537027 0.00148074359287991 0.0014472407190726 0.0022051669443837 0.00138931521849512 0.00305952891077603 0.00182001121887335 0.00421999800869441 0.00635523990835376 0.00317925542684397 0.00109858583460378 0.000981487961177132 0.00118007560402918 cis-Aconitic acid 0.0178012348360382 0.019384728395412 0.0218983467783117 0.0189385524154924 0.0217275537558811 0.0228984439856212 0.0198057177193265 0.0217282743221958 0.025001193195559 0.0196149016735164 0.0232867003803331 0.022075420720731 0.0207504941102059 0.0203111847729218 0.0243297877481552 0.0253002453237262 0.0252294926387988 0.031847394910742 0.0226022733905972 0.0242585644398629 0.0266732059176888 0.0271201704745018 0.0269400914586861 0.0331014558957114 0.0230236721453489 0.0261459858173488 0.0254528310367735 0.028100110326034 0.0342468400108688 0.0349121875538113 0.0197046356911898 0.0192315734532115 0.0227965016269091 Citramalic acid 0.00272391103751911 0.0027409485094532 0.00307411956270009 0.00350353805452521 0.00450914601473045 0.00401343036799468 0.00199953931343127 0.00226745851796107 0.00244012684180682 0.00332972331229404 0.00425777428347384 0.00421579411231878 0.0024050186786225 0.00233724613355302 0.00282069202256344 0.00336074045784954 0.00342761956545625 0.0038948275746875 0.00346691649725905 0.00469399673375853 0.0038389376016569 0.00312028292762287 0.00305494165803084 0.00374425872137484 0.0034124866665071 0.00407736038499626 0.0040036004584665 0.00317469075449588 0.0036708403311508 0.0035042507284861 0.00186763049536908 0.00172708953756397 0.00193678142353197 Citric acid 6.1142815088855 6.40718645106378 6.09724939253278 6.48359296295709 6.35771420828719 6.32246950151065 6.61918013896573 6.62769324211571 6.567629713242 6.47585582929681 6.04162502502474 6.24084418846715 6.88740719409672 6.99932824967442 6.44703656183288 5.7036928431342 5.6135774522935 6.08696534598011 5.35678818445952 5.63696899787459 5.65745271577168 5.90581729639276 5.80395536182795 5.78978932425489 6.3180647144202 6.14167635194659 5.89090560148073 5.22444529770607 5.65173470598813 5.19155468543662 6.38293686755713 5.99077426789453 5.79033564602577 D-4-O-Methyl-myo-inositol 0.492353907185629 0.476234902743142 0.42994540185095 0.716132197006277 0.695786610919823 0.675815534407028 0.417749299802761 0.47958853215513 0.406506509841575 0.863402579556413 0.766044198019802 0.782647177057357 0.368552015771316 0.362948836978131 0.3736067960199 0.719512366981601 0.682754192422732 0.76636805007222 0.774804904364885 0.82346139408867 0.807633604766633 0.720693994053518 0.76333839800995 0.742723451327434 0.85658018226601 0.845293918128655 0.812230378750615 0.755871289198606 0.758205200992556 0.77503815308642 0.52142127936032 0.429689615384615 0.439026255421687 Dehydroascorbic acid 0.0000000032 0.0000330340814630091 0.0000000032 0.00148394173507162 0.00152307099524512 0.00135791280299333 0.000168379355687048 0.000168789068892162 0.000182978076492239 0.00160440855030537 0.00156835808580858 0.00150941313383209 0.000307655659602431 0.00029946984758118 0.000423180762852405 0.00065366152826123 0.00073423396477235 0.000543766650617878 0.00150182115416054 0.0012983908045977 0.00127615359152599 0.000506275189957053 0.000496150912106136 0.000534893477548345 0.00122424794745484 0.00125465562053281 0.00117064108870307 0.000590972291355567 0.000553073614557486 0.000615013991769547 0.0000406863235049142 0.0000150715950715951 0.0000406088353413655 D-Fructose 0.0611053703456705 0.0681835933807529 0.0492679362276766 0.558448180638524 0.738724096564559 0.721875465705304 0.0630757746376829 0.063772548608845 0.0656365370159108 0.52046704146652 0.554777554660507 0.518124345252539 0.0519038613800556 0.0500556877570062 0.0677199543509494 1.02986568791537 0.88479053655758 0.507731546104143 2.26193793899001 1.94992815466325 1.99569383211618 1.21151640704546 1.50687183854079 1.28804675345235 1.2233764420754 1.28300908691337 1.21970680335619 0.865665917984155 0.626304529238992 0.788901065713362 0.116909759266518 0.133218161283812 0.135619391987646 D-Galactose 0.126856976899773 0.0995302715372628 0.0628417976896304 0.0782381326644356 0.0788438067546312 0.0699765655369542 0.112664466205874 0.117202458857323 0.103233812101836 0.0522530482535508 0.053358464964363 0.0495535123419246 0.109568662425121 0.110480917981625 0.102183091140909 0.0737903978320434 0.0770558250214655 0.0501756240124675 0.0760675278185383 0.0676993827093182 0.0705831144985904 0.109832482281845 0.112863930780447 0.0911856822928679 0.0363071496160577 0.0334416207949301 0.0365400263350529 0.0819946234947022 0.0778964783268061 0.0755953911228947 0.148921116637473 0.135351960925762 0.121585708032704 D-Glucose 0.0388252014813161 0.0416352400453978 0.0294391055322556 0.308189882420642 0.337616167867486 0.349465252458306 0.0619299917340287 0.067817601883208 0.0588200350066723 0.28069390165953 0.250983411481659 0.251738172366443 0.07038068081493 0.0747749348882936 0.0738313723626208 0.578280721859218 0.514834076355407 0.385776321984697 1.13619519983985 1.15885803646272 1.20433092065882 0.491477159898673 0.624699966196292 0.578477531379152 0.65488123153469 0.703220373360758 0.622321098907966 0.415405137870003 0.371398286324556 0.38402320715786 0.135719539447097 0.135615183697333 0.126018413822301 Digalactosylglycerol 0.104200643712575 0.103263152119701 0.0906208670238675 0.0140955866731048 0.0167640334481063 0.0165644460712543 0.108075927021696 0.0954665193912616 0.121699774363898 0.0104397589199614 0.0122785297029703 0.0111021197007481 0.079483509117792 0.0789165208747515 0.0743310696517413 0.00627488314271507 0.00646492522432702 0.00862161290322581 0.00459764590485532 0.0050464039408867 0.00620442899702085 0.00759721506442022 0.00742899502487562 0.0102362831858407 0.00467315763546798 0.00542822124756335 0.00570591244466306 0.00511279741164759 0.00637089330024814 0.00761996543209877 0.157452043978011 0.134987057942058 0.182153296385542 dissachnon 0.000352293107645786 0.000437414863745439 0.00042006669198716 0.0000000032 0.0000000032 0.0000000032 0.000554345447898182 0.000490787086773613 0.000779676488269672 0.0000000032 0.0000000032 0.0000000032 0.000619985159892036 0.000339842582910947 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.000609036809950332 0.000715812090039465 0.000822502417313849 D-Maltose 0.0000000032 0.0000000032 0.0000000032 0.00496485438857324 0.00501130555323331 0.00526800888122424 0.0032995766775031 0.00346343630969359 0.00305693179683453 0.00515381478192262 0.00520322467029312 0.00581802410968626 0.00348620886474188 0.00368461169740451 0.00393085953631054 0.0106244115860789 0.0114777406909706 0.00765180853351501 0.0161725405967042 0.0138202846628634 0.0145682985897139 0.0118607630142943 0.0116922895404401 0.00932417674241453 0.00891948830779415 0.00803234480580018 0.00761272987796224 0.0138245090767436 0.0134097823634991 0.0130324305860538 0.00153709706411616 0.0000000032 0.00187506071717701 D-Mannose 0.0148131678946866 0.0151440697853358 0.00962040387002636 0.024805066496913 0.0256951725574721 0.0210949304495033 0.00924011775351092 0.00953741765571779 0.0082718618862754 0.0207559226296877 0.0199379461687021 0.0183480674611688 0.0176977152684268 0.0168287261624369 0.0166009800165753 0.0368101836481917 0.0370090850981694 0.0224048710311815 0.0598687948551127 0.0519775988741636 0.048824816412613 0.0215415215952223 0.0241244163444862 0.0180915808074778 0.0356155407147153 0.0323599269899606 0.0320506630643929 0.0269707354984379 0.0214143459946349 0.0209312212956861 0.0135427000720844 0.0117351362389044 0.0100856762121556 D-Ribose 0.000809106916687785 0.000821916148333305 0.000672430129905734 0.00283800808270814 0.00335224234135685 0.00296806317110717 0.00207916999496694 0.00211973675579539 0.00221936638818521 0.00283701627374899 0.00283107386900993 0.00291102409599647 0.00257812829825691 0.00251960431151176 0.00265813870346298 0.00339272263376451 0.00346980545521691 0.00240540090973334 0.00417304396556548 0.00384951546413249 0.00387426830661467 0.00286219648148773 0.00310553184500693 0.00270140727207596 0.00286168395739543 0.00286052980467338 0.00292158570029178 0.00323502959745858 0.00287291742517596 0.00288493254806256 0.00217182639084054 0.00228110226289064 0.00223672953594644 D-Threitol 0.000868925482368596 0.000727599334995844 0.000775054391946745 0.000639206502494769 0.000699757337268405 0.000693097445908573 0.000401650230111769 0.000453631156930126 0.000428140502480397 0.000614357119897139 0.000668924092409241 0.000583250207813799 0.000349875143748973 0.000374635520212061 0.000465824212271973 0.00224138073926736 0.00218260551678298 0.00209895843363826 0.00177134216119013 0.0019295894909688 0.00188287818603112 0.0016296960687149 0.00162761525704809 0.00207968862667978 0.000918717569786535 0.00103967673814165 0.000979644203967864 0.00137167579226813 0.00118728866832093 0.00157124773662551 0.000607754456105281 0.000429159174159174 0.000628576706827309 D-Xylose 0.000625099197715714 0.000696949595242267 0.000658495608097259 0.00237130698812171 0.00279980531050496 0.00296251236378589 0.000925871773215531 0.00112543473826407 0.0011211664796687 0.00248566030760234 0.00247057017946611 0.00253456075608451 0.00108561037454827 0.00110546633543813 0.00136232356719359 0.00281140017659128 0.00286517684052377 0.00233156691259396 0.00563170861154535 0.00570758899014584 0.00564657080657058 0.00427511779037791 0.0043699755368695 0.00426752793179893 0.00389030585514587 0.0044550740238992 0.00332019745165877 0.00298817191020932 0.00279423852531623 0.00308733985382638 0.00345636091384168 0.00363184469867046 0.0037424537444737 Epicatechin 0.00517454593724646 0.00664594372121977 0.00666158053621559 0.00100125067093659 0.000851371575292384 0.000913050286932632 0.00220461553956381 0.002936346690918 0.00313618504031754 0.0011014372589118 0.000974158724283643 0.000808611006683481 0.00151065089187948 0.00128222403355837 0.00137731119561343 0.0008438297477109 0.000714838283470056 0.000845329134172109 0.000478494097590551 0.000723317913806781 0.000705814546716934 0.000993015186227917 0.000689727577741793 0.00121851509573603 0.000912819958512066 0.000718866824080081 0.000624614889138906 0.000823010255826297 0.00099105093217636 0.000979928330515716 0.00460429787815018 0.00486061629011649 0.00648609867344224 Erythritol 0.0022325103535765 0.00201041022834484 0.00197255086793443 0.00219844133558316 0.00197370746510382 0.00207153201037182 0.0015267952248444 0.00182447066332432 0.00149130043166072 0.00182616001276937 0.00215193194769194 0.0023576344735705 0.000908817788950185 0.00087321217744815 0.00111538818182657 0.00248281123768669 0.00256223218682228 0.00266753139520149 0.00247860565940041 0.00302251138990636 0.00301475226953011 0.0025060297145905 0.002514339271802 0.00261398584898639 0.00192605565492458 0.00227888889031847 0.00227662635854337 0.00372018999291922 0.00418932816082755 0.00460946696503556 0.00131540833633514 0.00120561949130085 0.00130024903225302 Erythronic acid 0.000943035595475715 0.000964470490440565 0.000904950478973859 0.000776780943183647 0.000944861452697164 0.000860489669757605 0.000655090401051939 0.000648651611847488 0.000648719795167227 0.000922976534876246 0.00112548679867987 0.000926335827098919 0.000613668473796616 0.00054615970841617 0.000646200663349917 0.000851001160285099 0.000872454303755401 0.00082495586583213 0.000940403792708844 0.0010380065681445 0.000945701754385965 0.000873277172117608 0.000839643449419569 0.00092689937725336 0.00098376026272578 0.00105660981156595 0.00106915068043942 0.000921076820972291 0.000946001654259719 0.000970352263374486 0.000916433449941696 0.00100772893772894 0.00104268112449799 Ethanolamine 0.0621489441476368 0.0607403972054929 0.05069249104286 0.0533080771356295 0.0615536471590885 0.0549099038091204 0.0548960038607816 0.0618375175494507 0.0591559216822828 0.0432978724240501 0.0463130287008941 0.0463739500249995 0.0504891451275621 0.0502896922809551 0.0563926657754301 0.0870424339159501 0.0885889190818753 0.0855002800413874 0.0877894414424286 0.0933638148436018 0.0876526559348508 0.0586958955367973 0.065776876483603 0.0667114452270257 0.0652176342761669 0.0750618853879475 0.0754156489654375 0.0609917284898514 0.0608154437272965 0.0641801344422667 0.055982109046556 0.0460465948346218 0.047499311223177 Ethanolamine-P 0.000143966816215979 0.000101566582174209 0.000109517806563723 0.000325753588763445 0.000228163587118979 0.000265539362864803 0.000130003288212311 0.000186124998329165 0.000141378899156731 0.000395846910817865 0.000368086163509379 0.000346422306764708 0.000170229394644947 0.000168132433041472 0.0000000032 0.000253945043372927 0.000176706102773352 0.000133583577756934 0.0000000032 0.00020188467109632 0.000116642894936538 0.000406350089266593 0.000244210333510759 0.000139948237338907 0.000383071202408833 0.0000000032 0.00033190834133976 0.000121595269656044 0.000209978351272746 0.000118584627822509 0.000272681707287258 0.000296391211756934 0.00030833829284824 Fagopyritol A1 0.00125343466261065 0.00150114238144104 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.00166820962156691 0.00120050423417078 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.00175730965503379 0.00136797117658614 0.0000000032 Fagopyritol B2 0.000479385682648412 0.0004503766659209 0.00036561162462193 0.000610153337570684 0.000670758642112405 0.000662704252322822 0.000537125280116511 0.000588923972392406 0.000609457132343634 0.000788132978674746 0.000803203769944768 0.000773047105651657 0.000496909972250554 0.000458490312715655 0.000574648384181438 0.000596539422010951 0.000623441759022626 0.000614880482183751 0.000605948215180784 0.000644505809211198 0.00056242621655657 0.000606433581237864 0.000671469736035848 0.00071343939336998 0.000702795610918797 0.000783194127500056 0.000710938077292717 0.000653239751178788 0.000698534327638146 0.000640279167764971 0.000657172546877056 0.000640599615661865 0.000717579407237627 Fructose 6-phosphate 0.00260662884756802 0.00267285733035832 0.00262702848206732 0.18331774632138 0.201772917907163 0.188273034342812 0.0350076559742552 0.0328043691703486 0.0427478712383455 0.170032038268284 0.171845362167796 0.168842433390209 0.0772042878265155 0.0788815789473684 0.0848591254255041 0.0374871103666676 0.0394694862780081 0.0297263259255505 0.0594843963759325 0.0645151024112004 0.0677090628756599 0.0520362135517188 0.0480404556166536 0.0555278683434249 0.0963930515945035 0.110423912485893 0.104269293499366 0.0306915590369652 0.0362263941491446 0.0355542560103964 0.0852159446592494 0.0777093958672906 0.099991122384274 Fumaric acid 0.00354495933551531 0.00312936081882673 0.0035643599636042 0.00573050912154317 0.00779421007121419 0.00768166537609076 0.00354730383011303 0.00469774845137279 0.00453879503143785 0.00727881745879367 0.0088651263128695 0.00802716233320432 0.00661179950069937 0.00629097591048951 0.0081613127277863 0.00754339756511065 0.00668097014202016 0.0082304948299681 0.00928151575152676 0.012124614157315 0.0109475141173745 0.00692319963496435 0.00768839658396361 0.00891356007838728 0.0072747575951638 0.00855171909786375 0.00834628573062003 0.0131421028164048 0.014676822456738 0.0149079248479572 0.00939257441222458 0.00915193867667148 0.0109964183045876 Galactinol 0.597028711956997 0.54717570734343 0.417217427182969 0.181341081290235 0.178468518756636 0.183531826186622 0.652495232805596 0.647566842448168 0.726028945609416 0.152977538969001 0.163381754758342 0.155368222817426 0.739293589908538 0.697777630030788 0.696932305294803 0.0385977347595754 0.0398363547392481 0.0376168762529596 0.0545479378955976 0.0614777386023463 0.0502880957842426 0.078763378750835 0.0782851842614219 0.0767545886792242 0.035610759792167 0.039508934897676 0.0409393557677577 0.0282492477056691 0.0327569701586125 0.0305837034176886 0.844333234685556 0.76692159237574 0.806289835149859 Galactonic acid 0.0985005198338071 0.106115353876068 0.0875096331292677 0.0718791817889459 0.0815007166593848 0.0763890150528494 0.0677639127994842 0.0666005551125627 0.075847998492861 0.0764820213438672 0.0851170440743497 0.0801496515615265 0.0771847010891844 0.0736682091139738 0.0800714219525366 0.0819581958828243 0.079792382646537 0.0941597315183051 0.0848582947236657 0.084699228970706 0.0835269554990468 0.0733962226919828 0.0781514457257706 0.0798402179013293 0.0871978574434225 0.0909133498843806 0.0934642622799594 0.0906028907168864 0.0982728636064456 0.0872498077182299 0.0748824303326821 0.0707365531064953 0.072200762974828 Galactonolactone 0.00401045420056572 0.00415306186335724 0.00330675157037707 0.00308400738141084 0.00340069155230781 0.00331543607706911 0.00300510816252493 0.00293826063797034 0.00282454717219117 0.00492193587686618 0.0053161128880203 0.00488631855614748 0.00316746904401203 0.0035198964497152 0.00369046032992387 0.00317637862240282 0.00360971989621601 0.00527962718585852 0.0000000032 0.00486815476304837 0.00431283265372152 0.00339150969241504 0.00333558970449622 0.00355799613222624 0.0000000032 0.00301651181816151 0.00375999537321978 0.00431012205612867 0.00327711424264247 0.00428092221446018 0.00263457130911201 0.00263866380943091 0.00270008845503904 Galactosylglycerol 0.000252644710578842 0.000236798004987531 0.000169342425718461 0.00132325929502656 0.00152698475159862 0.00156333333333333 0.000401740631163708 0.000449234167893962 0.00051634181469035 0.00260592092574735 0.0028150495049505 0.00262895760598504 0.000845386890093642 0.000773131212723658 0.000856935323383085 0.00230303331675783 0.00226273180458624 0.00233749157438613 0.00116893575282001 0.00131039408866995 0.00120540218470705 0.00161663032705649 0.00166086567164179 0.00184603736479843 0.00196346305418719 0.00220211013645224 0.00195434333497295 0.00150418616226979 0.00151474441687345 0.00148440987654321 0.000431189405297351 0.000328456543456543 0.000420086746987952 gamma-Aminobutyric acid 0.00700292712959927 0.00684710387845857 0.00529586143122135 0.0546900420535601 0.0557437714905338 0.0509023173674284 0.148953345169247 0.14347903230449 0.122611048768177 0.0528131745452749 0.054704104760395 0.0545361967885908 0.0551040236089251 0.0548823006262363 0.0578763530790185 0.098235865791447 0.101554653124634 0.0974084530467362 0.32958140352973 0.313332401798624 0.291533412751803 0.131496040621597 0.144295113688885 0.13850373617761 0.177595124618256 0.181733001722952 0.168618561158586 0.250049383828841 0.227724699118943 0.242762706587012 1.38325397259717 1.29380820945739 1.11228734874878 gamma-Tocopherol 0.0110728228076771 0.00907951255093506 0.00880217990480446 0.0104506213198675 0.0122703936351879 0.0119416734118238 0.0109957610301114 0.0114132565907435 0.0116716733360339 0.00974298047288606 0.0118195005534244 0.0114588701294238 0.0126061021769337 0.0114600093162312 0.0110658956366712 0.00860056945604687 0.00881395262909587 0.00877651047238736 0.0115537331379599 0.0117671352378941 0.0116955084698078 0.0105025174653236 0.00813266348197755 0.0105292586519219 0.00920614066189395 0.0109922821346373 0.0107941380694799 0.0077775852461778 0.00857657249039554 0.0106603142192729 0.0107467956680159 0.00929932670698367 0.0110220944297865 Glucaric acid 0.0256246322512384 0.0269707527465522 0.0228191407647502 0.0165158600531071 0.0179656079692825 0.0161835760907172 0.0169531124930647 0.0170998546650846 0.0190737714710494 0.0163172456558316 0.0183119987913606 0.0188616607280584 0.0178433876299 0.0171095429065495 0.0198129608591585 0.0131734055704302 0.0134807412244212 0.0143934898605792 0.012851868657165 0.0137721953490322 0.0147477752119014 0.0152168790440193 0.016161898880511 0.0177330579485174 0.0177909823770556 0.0175077691429675 0.0172969094620814 0.0145365619133123 0.0174586949747212 0.0139423780132826 0.0215968333508947 0.0200664701125427 0.020993577047042 Gluconic acid 0.144135758800784 0.147115932731605 0.140087608052182 0.0404793667440892 0.070964993655085 0.0539863222945374 0.0452254674480869 0.0550592719511113 0.0710595991140007 0.0736280025112105 0.0605719251320507 0.0528275806183091 0.0324277579823863 0.0305439325473613 0.0424344170315147 0.33801271779117 0.260740947274788 0.349080852970257 0.138408500889997 0.140502442689262 0.140179303021748 0.338601638045116 0.356809617062458 0.421519271886433 0.0820996744029639 0.0863461648399798 0.0786790252209206 0.363664582665162 0.389250671795886 0.395413398245276 0.0494960069304943 0.050002809156165 0.0487190319339974 Glucopyranose 0.00646151696606786 0.0102670523690773 0.00794443740867024 0.0130754321583776 0.0114612493851451 0.0133391800878477 0.0078700641025641 0.00876564555719195 0.00974174267882861 0.0128954532304725 0.0140731831683168 0.011509072319202 0.0102105717102021 0.0102442296222664 0.0133770497512438 0.0122954400795624 0.0127096510468594 0.0118833413577275 0.0098994850416871 0.0126749162561576 0.0127082423038729 0.00946446481665015 0.0092695671641791 0.0105992133726647 0.0112742019704433 0.0133731578947368 0.0154753516969995 0.0113972424091588 0.00980981141439206 0.0110715358024691 0.00810668165917041 0.00891726773226773 0.00999213975903614 Glucose-6-Phosphate 0.0000000032 0.0000000032 0.0000000032 0.510504211599335 0.528981290193292 0.487878965348951 0.0751762729198627 0.0739307987417953 0.0803314308067069 0.57891310403943 0.556699963329666 0.548171053846864 0.272114196009711 0.27404889183418 0.278353565505804 0.0669563327623994 0.0702056792585207 0.0454487419533159 0.15684434999001 0.159778434592228 0.155357387178638 0.0897341702455677 0.0906441127694859 0.0907996649550239 0.286745922276957 0.295277597285395 0.279386566103733 0.0695998377670852 0.0800474956345924 0.0765771559213535 0.220474207340774 0.216145336145336 0.25654432842481 Glutamic acid 0.365754539667899 0.333478984710929 0.318469656070664 1.18603266048711 1.11605623991489 1.12782440015122 0.448309028285191 0.459780616997465 0.457959893137894 1.02610800050294 0.965683870574304 1.01338168362506 0.602778072804635 0.576784032125312 0.6107400897383 1.18272197003527 1.14590545930884 1.21301886889677 1.23510935632449 1.3452167410748 1.31875487208116 1.07985050369725 1.05826050128942 1.11058423283578 1.04371616864933 1.10408541736181 1.05142747845231 1.00727909074661 0.981236894958767 0.98450982337638 0.0866141512298537 0.0836308742224397 0.0927335836870817 Glyceric acid 0.00326791948348835 0.00363921276838983 0.00303485225063403 0.0211012671003014 0.0157125410524328 0.0171488174533563 0.00762238068746944 0.00860497883178295 0.0100851075099755 0.0217067552612394 0.018622717656381 0.0188891810876848 0.0112348139238233 0.00871825766457973 0.0000000032 0.0539768924373598 0.0599376261270578 0.0587615617678208 0.0421498571179787 0.0394482146206284 0.0427259934151692 0.0615361451674633 0.0633638458832488 0.062380220020338 0.028198664171078 0.0316504617323331 0.0318800521771501 0.107156428550157 0.0993668727743169 0.0937335919498882 0.00765272686112266 0.00673680942212411 0.00298387470628434 Glycerol 0.294859573581821 0.27797164891689 0.243203492825546 1.05412761272343 1.12305493114466 0.952369783038895 0.251600193727658 0.345330893821333 0.301647358262582 1.405108276365 1.26826206705275 1.36168602847445 0.315023570682424 0.321992075378454 0.337460522843936 1.01162076709695 1.14674950573691 0.8354065244557 1.2816546556823 1.12302636734658 1.13035806533759 1.20224175684323 1.2166634995705 1.11282837827827 1.4387229465056 1.43133472409065 1.41754772802342 1.38913176740832 1.32592732154955 1.28775214948973 0.368579452295688 0.343461584641217 0.289135881878873 Glycerol-3-Phosphate 0.015508496340652 0.0126775594347465 0.0164772560480597 0.0136521857395783 0.0220298852270864 0.0201723800227753 0.0150935042735043 0.01815098019964 0.0213182221155385 0.0208118113146898 0.0219206666666667 0.0212368262676642 0.011144153113192 0.00567940689198144 0.016964903814262 0.0258641604508536 0.021881344300432 0.0236190787995506 0.0227008075854177 0.032185407224959 0.0205615971532605 0.033480989428477 0.0324905257048093 0.0371638626679777 0.0242204811165846 0.0292902761533463 0.0256156992949664 0.0361774050107848 0.0379823655913979 0.0369315884773663 0.0240648758953856 0.0213564019314019 0.0323397526104418 Glycine 0.0301309273703054 0.0286879651904173 0.0271695371273606 0.0326254421378608 0.0356637341347088 0.033175529671163 0.010013712755405 0.0112814639886632 0.0111265697057119 0.0325345640383837 0.0367555260434159 0.0368651121221861 0.00984578814520882 0.00902033362552914 0.0113445153201851 0.0365773257779933 0.0363454223053718 0.0355337957580918 0.0527936272721185 0.0557976352099734 0.0525550913555056 0.0384387548064476 0.042358707468121 0.0407602522040419 0.0463194309506206 0.0511841333588588 0.0495478680578394 0.0616362231145637 0.0617208228268489 0.0622795216480155 0.0386352817856022 0.0374964112677186 0.0410719284276597 Glycolate 0.0006876008534259 0.00112775366405116 0.00222349377982247 0.00163716287513004 0.00163816315573644 0.00197434976800574 0.0000000032 0.000507911781856652 0.000463343154825724 0.00139816939052132 0.0045312037112918 0.00261317156930812 0.000550972535482806 0.000992068970145258 0.00312314570070055 0.00103726785097133 0.000985589803507709 0.000820537156438227 0.000686748933324432 0.00218825199272441 0.00168045537787113 0.000532389236689119 0.000742590851092324 0.00130315357998487 0.0015579750356882 0.0019876828916898 0.00157484615423096 0.000775506994447546 0.00171071218767016 0.000310628687371459 0.00257844777108785 0.00238017370689162 0.00289543198820699 Glycosylsalicylate 0.000764103459747172 0.000779233582709892 0.000792227634356227 0.00142441493642363 0.00162285456632235 0.00170211973320319 0.00137969592373439 0.0013088872524955 0.00154554168666987 0.00151200739312118 0.00159937788778878 0.00153431088944306 0.00150551174634467 0.00140669648774023 0.00150115588723051 0.00138380573512349 0.00156921900963775 0.00168803723318889 0.00170725028608795 0.00178226272577997 0.00187476332340285 0.0015843128510076 0.00157485737976783 0.00179990822681088 0.00141148932676519 0.00173275016244315 0.00169249549106411 0.00145068359050937 0.00173184284532672 0.00168933991769547 0.000825543894719307 0.000739197469197469 0.00100840642570281 hexose-P 0.0000000032 0.0000000032 0.0000000032 0.00210572567448522 0.0022509845287608 0.000802137837227458 0.000495923098565604 0.0000901543712551518 0.0000000032 0.00189563651669311 0.00206259273686298 0.00251186830912002 0.00102981026286709 0.00090158728298842 0.000902509955242686 0.000199403563926764 0.0000000032 0.000178779158898744 0.00092073868714827 0.000683218616538018 0.000584929773592128 0.000272966609621279 0.000121221497846003 0.000235953206760307 0.0011950004430341 0.000995636846704698 0.000713552546999831 0.000095193693560817 0.000152323973246302 0.000158210182606188 0.000387481459361957 0.00052958795358333 0.000703493104607919 Histidine 0.329317034919013 0.301259894349441 0.269467257194815 0.454372756520948 0.430289087581804 0.42030117785846 0.40749171117447 0.432173938538561 0.359667429404538 0.665571476448711 0.628571059571233 0.573276120371176 0.266449959553513 0.260978545011368 0.280645896405174 0.552310072816813 0.560208715857666 0.307949364615484 0.681948330450785 0.741572309647359 0.145772723098296 0.630101060086701 0.687992293429017 0.387188480868872 0.717591535214246 0.652494824315282 0.687558675585306 0.7029177563982 0.411411639720957 0.265348573298995 0.423046594371405 0.383990037618366 0.383538485624973 Homocysteine 0.0000000032 0.0000000032 0.0000000032 0.000132150923461933 0.000141979084067315 0.000164074434180204 0.0000000032 0.0000000032 0.0000000032 0.0000779292891723236 0.0000000032 0.000106487762126639 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000867780657884562 0.0000000032 0.0000825715607323848 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000439099687409172 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 Inositol-scyllo 0.000881593630624411 0.000801738266406803 0.000717225337934702 0.00130321733108935 0.00137648609047491 0.0013082387744152 0.000442209810276695 0.000514166094031419 0.000417152443318047 0.00153263230470669 0.00169737273049132 0.00167387073263504 0.000495146730907117 0.000450303965336058 0.000654126189086506 0.00129776245240764 0.00146316251276831 0.00132862318996501 0.00125894776014633 0.0000000032 0.00131698832673363 0.00159157704970817 0.00166887433814002 0.00157912007213054 0.00131178066557687 0.0000000032 0.0013644283515542 0.00158238502986958 0.00174368502076648 0.00181795094200173 0.000423439324987778 0.000407129463420642 0.000377009637833865 Isoleucine 0.0133770655748632 0.0114117309464672 0.0107551620456537 0.0885810839523752 0.0922786396165707 0.0842902148056273 0.0236004700825662 0.0286273930618602 0.0252110467471692 0.095472569909926 0.100738129498677 0.0993956203007511 0.0280027287739221 0.0266006055959251 0.0346786744147148 0.140330967715598 0.135872236039328 0.1257454037578 0.199172240037379 0.199822148154565 0.194127175920344 0.150163215324033 0.156940640784101 0.162377690611648 0.185415312389928 0.201598122734609 0.190601604833798 0.162293606964891 0.14724489973789 0.157624117518918 0.0145718562071043 0.0152348845619581 0.0158666872855846 Ketoleucine 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.000220222328654294 0.000259910708796272 0.000344838319767763 L-2-Amino-5-hydroxypentanoic acid 0.000957698243682069 0.00117956937092406 0.00136253787882203 0.000774028478627647 0.00145937100059727 0.0012995156606495 0.000977351630740448 0.00101161948180511 0.00128528544288819 0.000758875917283973 0.00142825514808082 0.00149129120800493 0.000754599746502832 0.000690984656020431 0.00119125153169844 0.000549493632977641 0.000525556478027918 0.000519504051592253 0.00117462358478282 0.0011745963561249 0.00153026500027049 0.000704813341917551 0.0000000032 0.00143387649667171 0.000664409033224311 0.00127376686026102 0.000701042777647972 0.000811250693393996 0.00132041159603477 0.00142243550564032 0.00147021096430925 0.00121026309740612 0.00153521067003855 L-Alanine 0.140610142501587 0.145022544102579 0.123773551507144 0.444084582054811 0.46271969008206 0.42702263608112 0.0741088802559927 0.0850737862668786 0.0836942653733213 0.543725850951226 0.587141993411656 0.573603340786448 0.131851862766745 0.125416611920835 0.152281527039893 0.719545348458842 0.739464884881934 0.651424495375853 0.960335909705263 0.927236688122763 0.906328958368781 0.598402713960967 0.610262956889124 0.612087073364504 0.873263793983086 0.918910729390856 0.860267893318207 0.75610555174185 0.697943552141318 0.730700944712491 0.0476240548687832 0.0531658318248677 0.0544538564589599 L-Arabinose 0.00143510011352341 0.00130338093618188 0.00135110877796853 0.00244216245960448 0.00257002331172604 0.0026832512321043 0.00178906449236363 0.00211906066475109 0.002044412788075 0.00248126952766859 0.00254573588568591 0.0026426371358459 0.00222172807942617 0.00217036425501058 0.00267969633170037 0.00345960691001094 0.00372936305394911 0.00270887379796086 0.00395864935098441 0.00432224952722678 0.00429146907117255 0.00541380264751829 0.00561409804502577 0.00554278833681719 0.00244293665427623 0.0027723923629203 0.00254869168723183 0.00439882003394826 0.00435487941030604 0.00449826849430344 0.00222894793472097 0.00190315379553769 0.00218331600753567 L-Arginine 0.356012834938264 0.318547186237737 0.2766354174047 0.472432163416586 0.465491085541794 0.434134505791868 0.405882284104205 0.413814352799639 0.377429408064445 0.472369317180614 0.472971581277166 0.446154335477411 0.309727886553938 0.316769795500125 0.329929080471821 0.405048461098092 0.424024319410158 0.325371596373044 0.484895037001823 0.50038825178531 0.312822221091512 0.502874864125623 0.530319509021035 0.474924212374996 0.507365237862557 0.49690271503709 0.498346945660269 0.476213248599789 0.430358088540575 0.356518670902297 0.373082199882968 0.314138959192855 0.338082310078669 L-Asparagine 1.14843717130623 1.11816021611926 1.01349184140643 1.45559537580431 1.41088475455553 1.25304526059181 1.18222417577344 1.132038288414 1.1202399257394 1.64513728372607 1.66340280262135 1.61190353655877 1.18376724862372 1.15764853561083 1.21824943996449 2.34991875766261 2.35047420115822 2.08410079883513 2.5287162999633 2.394555507653 2.5354684007183 2.92904584515385 3.10360226311564 3.06744611636942 2.67191302622026 2.69553195582569 2.57457614213754 3.15913095091941 2.90340190194 2.79886802060981 1.18268946819938 1.02438061911282 1.05648619361736 L-Aspartic acid 0.15788091395541 0.132976572486662 0.150303724083739 0.800972421278749 0.762239096192291 0.776690777180163 0.699073000396295 0.724879919818442 0.767273387837125 0.846203145152451 0.793888805882474 0.79902510916783 0.730488072740003 0.749395436334025 0.751526068075904 0.699904754065897 0.679348448647467 0.717215749550433 0.438282445348188 0.50181650559965 0.502776113326299 0.570678383948175 0.558746164696029 0.594838333732057 0.581942463670578 0.628652874475115 0.604661607356626 0.411609231238324 0.436719537135483 0.411975365482688 0.00660824591643092 0.00735623151865918 0.00846703622238189 L-Cysteine 0.00103456420492349 0.00119222277639235 0.000861581425556097 0.010480350877193 0.00912256107558616 0.00863081340491297 0.00513343030900723 0.00506550155457372 0.0048815154424708 0.00788792510446802 0.00668987458745875 0.00679902078137988 0.00363023492689338 0.00340712060967528 0.00313831674958541 0.00208763136084867 0.00223982386174809 0.00157537152944953 0.00495303907144025 0.00413391461412151 0.00412743627937769 0.00240538486950776 0.00229413266998342 0.00209402982628646 0.00271884564860427 0.00279915042235218 0.00264831119855714 0.00383783806205409 0.00317629611248966 0.00336775637860082 0.00458899383641513 0.00407008325008325 0.00393709718875502 Leucine 0.0153876898293269 0.0123439209998314 0.0142457561138947 0.118116464873223 0.118960251395008 0.108747758515452 0.0265007892497464 0.0348945868660948 0.0269620342871595 0.136922306791499 0.11885181248495 0.126080091752287 0.0356572737061894 0.0299610230156359 0.043340099976893 0.165870841780132 0.156573118534978 0.159193886341567 0.237530398183248 0.238296771952498 0.236288375273148 0.146566106059604 0.151562226777846 0.156295460775613 0.202206638753981 0.218165091468295 0.203319753576068 0.171885096696507 0.159315445407751 0.165223145467591 0.0279981102729252 0.0305378208937364 0.0278058307032976 L-Homoserine 0.00187669308769574 0.0017400233561201 0.00199230785009031 0.00423235906643433 0.00542769318921709 0.00516207309551206 0.0022045598055433 0.00259179805759856 0.00267859965661477 0.00421757724224006 0.00502004812353381 0.00525989946493482 0.00284986918499615 0.00276583018378819 0.00350868690540196 0.00428225177555913 0.00425987385383171 0.00477232827369022 0.00454574657695984 0.00547017467565413 0.00539298477375772 0.00323821275692788 0.00327312195996173 0.00385742728760738 0.0042810406060288 0.00525317889119326 0.0052773578920915 0.00326941750453755 0.00361521969299256 0.00373314291798987 0.00274522302522001 0.00257756449537271 0.00293800345980574 L-Threonine 0.0376898051124584 0.0367432667874268 0.0385216790936261 0.465236045287939 0.47642694326923 0.437471640328886 0.134485709892314 0.145357926003561 0.145110927774517 0.47687917808 0.49038325966216 0.459944848926782 0.188193343660707 0.178429488213356 0.207662660167786 0.591942745070847 0.605409048230266 0.515842991508807 0.616593310597324 0.588483156000144 0.572729415447415 0.586639476887892 0.603748540271106 0.563549240945164 0.588139467012971 0.584710345221535 0.560916112005268 0.626727471679076 0.536725241754229 0.551499122329767 0.0578570490320265 0.0559237974899192 0.063338939750982 L-Tryptophan 0.0356478430603982 0.0330505951461479 0.0335415546100931 0.0453963939051029 0.0491192956855842 0.0446649043253712 0.0499556881122669 0.0525416707579228 0.0540393647241183 0.0444000896972886 0.049808072279029 0.0488214020405172 0.0352874955637785 0.0346910316399221 0.042222489022541 0.0591655368191073 0.0596973612141808 0.0585565581418869 0.0698501503926792 0.100831324949037 0.0840048843724226 0.064625733752532 0.0639342311041231 0.083857074838111 0.0831983763256188 0.0866992803530528 0.089429377812155 0.0708363242803901 0.071306400181862 0.0693515743823097 0.0505402759910813 0.0396635712681505 0.0495984901322583 L-Tyrosine 0.0335755778063034 0.0320282745068 0.0266103540790386 0.175310691063149 0.18824675512519 0.169394357717947 0.0798534076601477 0.0869454783669188 0.0776242595723347 0.171019774784026 0.173023049278249 0.163930686740865 0.0737415688475452 0.0694061610025617 0.0793969097537854 0.144219347153375 0.14048506012032 0.11310236101564 0.186708982679324 0.198206956833233 0.144862492810124 0.15023169774433 0.160737872928006 0.130898688784968 0.21179216025307 0.205354528072247 0.208604237020758 0.148395725736757 0.115528689370698 0.111157910213206 0.0513837431278363 0.0469750895229273 0.0468957577637855 L-Valine 0.0335515885800403 0.0286383146198109 0.0296419501009349 0.169802213191008 0.193671164434624 0.175367033380115 0.0576600886267514 0.0644771780019895 0.0616330171322226 0.171844628425944 0.192570695222358 0.193752246645696 0.0641416878646978 0.0619716382503333 0.0802119022797184 0.273616469738167 0.261826829042173 0.26418041565307 0.341412501751613 0.371255757188135 0.362748130245131 0.323197060047306 0.333553265238007 0.376664856259814 0.324238672226228 0.383943641556639 0.356530000320117 0.352835293823222 0.342221484292214 0.360603229270821 0.0380223106210512 0.0360017691304627 0.0401751495358655 Lysine 0.00765827737118448 0.0075321225759395 0.00598566514199667 0.0637243859881876 0.0614439942671148 0.0584776035532454 0.0143951640442976 0.0158119468500201 0.0118926821959988 0.0667528302530966 0.0667983398575128 0.0632183587930573 0.0183479294910766 0.0169849271907747 0.0199678399788603 0.0736342607032046 0.0753559978901589 0.0582915528245866 0.102806940075102 0.0976025639547644 0.080413413717473 0.0880207081795682 0.0912021628411625 0.0798555002622186 0.102067858560014 0.0942817544091832 0.0956829192205543 0.0977169409743305 0.0743101549172173 0.0744628220892642 0.0161095076890594 0.015191849577969 0.0139469110053562 Majoroside F6 0.00999187791972873 0.0119230716966193 0.0100625692583351 0.855845804405069 0.934651631450395 0.799132260430604 0.180306878263611 0.183435176479456 0.174368515837201 0.814679011571739 0.858562307004505 0.808213788912909 0.31864546442515 0.297317665690574 0.329785617826997 0.976130684947432 1.01520791572155 0.994076345477985 1.08228347730095 0.976557762388791 1.02708281117959 0.859439433675814 0.845274281802715 0.866083240510507 1.05160687797234 0.997242825446358 0.9989113917388 0.775841549098396 0.744452377802084 0.735714032887727 0.041253730687957 0.0382439840493864 0.0450510781817733 Maleic acid 0.00104472887558217 0.000894152950955943 0.000857100178600422 0.00127391920167391 0.00162885718970323 0.00189054986172116 0.00112678336620644 0.00138548191785305 0.00137886541846695 0.0014577081324333 0.00167144389438944 0.00156888113050707 0.000980249712502054 0.000931106693174288 0.00125745107794362 0.00119457318083872 0.00116470920571618 0.00103917990691703 0.00131824260258297 0.00169696880131363 0.00102816617014234 0.00130494879418566 0.00135325704809287 0.00139178793838086 0.00148444663382594 0.00140595841455491 0.00155709132644696 0.00148970963995354 0.00131565095119934 0.00162231934156379 0.00103674995835416 0.00123832500832501 0.00125014779116466 Malic acid 0.252534752126186 0.232296294108384 0.238793571048732 0.530143300079672 0.63178967102548 0.610144390278502 0.349375860542618 0.32717679141027 0.316588758138978 0.643877993960536 0.65759608209169 0.615878659455342 0.325684329711176 0.336639853976153 0.385989151809694 0.519726644826877 0.543417343819072 0.44795358649809 0.730873379894492 0.72655981771141 0.720554051990001 0.436658999906871 0.509456172219107 0.501343244360012 0.531029131559582 0.585747395911771 0.592451003745959 0.611742022424411 0.579155436682006 0.584444256803599 0.309125500290014 0.310589731548683 0.332198548572912 Malonate 0.00387601254428548 0.00473101204166734 0.00463855678052664 0.00415036685892531 0.00466025020456753 0.00413706454241207 0.00160111575729025 0.00169799808071284 0.00075785725083723 0.00371947974607181 0.00398884582674397 0.00366129874094102 0.00128110338899767 0.00121601532101026 0.00248223287977862 0.00923490661194543 0.0101965061707191 0.0117904431100378 0.00820971127501096 0.0107237801964961 0.0137927146904408 0.0088883235588327 0.0103109323867232 0.0123315386185768 0.00737307710151755 0.00967612801071233 0.00936443139772941 0.0158095129164719 0.0232554086641839 0.0198658367732792 0.00200902648152044 0.0013987239671483 0.00090861827795773 Mannitol 0.0638495262531705 0.0642062667115939 0.0552774607815978 0.0760090709974825 0.0742362165929917 0.0645622389652083 0.0531520242679582 0.055305304687501 0.0535613639983147 0.0761460458640436 0.0775977767564509 0.0705224992200815 0.0472983249950088 0.0474972689802829 0.0488708276783881 0.0566956381287343 0.0589514763881481 0.0546371798800454 0.0774113683781828 0.069252298281206 0.0684596420974928 0.0618092772026188 0.0642343751964243 0.0627828698679034 0.0801243585154735 0.0761492802292526 0.0723504616235458 0.0606672660885249 0.0572556589180087 0.0594417369773235 0.0555067819836773 0.051330697332771 0.0518413698165613 Methionine 0.00482469336334715 0.00449709057030344 0.00394535255500527 0.0731990189748612 0.0658304402818201 0.0597869823838267 0.0207155579516401 0.0229377756564976 0.0169142981998787 0.0704419520046383 0.0624616174010412 0.0605823787820744 0.0247071609294853 0.0231957868219962 0.0227327953862785 0.0793997594068687 0.0834825482908358 0.0637657192138951 0.105065071006737 0.0953474204494467 0.0928234714232505 0.0877695619569233 0.0909032956948579 0.0808882924229734 0.10033568656924 0.0981215015153786 0.090538845407321 0.0954120714149748 0.0784373848035286 0.0809113329025643 0.00674380396399663 0.00675572625391712 0.00722780356551655 Methionine sulfoxide 0.0000000032 0.0000000032 0.0000000032 0.0000979314136015168 0.0000870951041773566 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.000119768206377092 0.0000000032 0.000110444305976498 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.000156938433410637 0.000178234068994504 0.000499132448919694 0.000357166316699087 0.000216165342645171 0.000238654629503068 0.000238619045450602 0.000402137959564379 0.000196300265322374 0.000211653124717119 0.0000000032 0.000219255482428345 0.000167370577586784 0.000409986927435799 0.0000000032 0.0000000032 0.0000000032 MG(0:0/16:0/0:0) 0.0000939021158155927 0.000144036452311429 0.000304853466124794 0.000823966491607322 0.000830915581286603 0.000741138790727173 0.000291428483547672 0.000277514481823843 0.000330737430737686 0.000355574701310375 0.000512832903206145 0.000499730399092281 0.000296886179714764 0.000253035828253743 0.000333457586942368 0.00036615518762313 0.000335361311793414 0.000431413232271862 0.000681791371590733 0.000606704647510233 0.00053177349106259 0.000477767792046222 0.000354848931241157 0.000469652192005543 0.000316556546984108 0.000362471090619605 0.000327605390912192 0.000433392901911222 0.000340831411660015 0.00024897125263865 0.000273972744278533 0.000242323161912466 0.000445177219921013 MG(18:2(9Z,12Z)/0:0/0:0) 0.000802691788217406 0.000818971705839937 0.000561232318372119 0.0085322421466231 0.00738828618948737 0.00708049006130756 0.00179363571750356 0.00202771584446804 0.00181987065131976 0.00349802691010826 0.00380160850506579 0.00293189886825721 0.00227841983486128 0.00260510015164318 0.00225443126471398 0.00466153309071929 0.00501802274986894 0.00380727181421131 0.00629242431752168 0.0061699959255284 0.00681812048291376 0.00572584940090228 0.00612701893859022 0.00617974602530752 0.00285179549992947 0.00400817050205114 0.00272959704088467 0.00343055532759813 0.00411708770203136 0.00420733709892554 0.00164868088214878 0.00127337135387154 0.00193349012249815 Monolinolenin 0.000209947897425437 0.000238753282548385 0.000155873841784876 0.0023079638279059 0.00191536524126484 0.00146264922004569 0.000555971271363181 0.000661832487487468 0.00112816229417026 0.000830257110946947 0.00091979571988094 0.000785942507828974 0.000758731198345627 0.000485994341122369 0.000611184886339572 0.0010157680408618 0.00170863172878848 0.00104012847747748 0.00168175681591575 0.00163629031633351 0.00257283532398993 0.00105446211784742 0.00119429132898598 0.00256650230465336 0.000784693145868043 0.00115264383998732 0.00101881975415523 0.000979402402707773 0.00102949131136488 0.00107555759112297 0.000560935791341697 0.000323010572800487 0.00047106911121773 Monopalmitine 0.0133192165668663 0.0129324538653367 0.0127561665854847 0.0696714582327378 0.0716838957206099 0.0677872767203514 0.0201558629191321 0.0211611291114384 0.0223700576092175 0.0338550385728062 0.0368809603960396 0.0336596458852868 0.0244288565795959 0.0237557007952286 0.0234274278606965 0.0423590949776231 0.0442104187437687 0.0478798025999037 0.0563578420794507 0.0601166009852217 0.0604716583912612 0.0495050941526264 0.0475382736318408 0.0530536725663717 0.0292424285714286 0.0350656237816764 0.0310946483030005 0.0378020657043305 0.0422111364764268 0.0441809086419753 0.0173235932033983 0.0153897402597403 0.0200191903614458 Monostearin 0.00169634730538922 0.00174951122194514 0.00114291281052119 0.0163665089328827 0.0172891883915396 0.0165906832601269 0.00304107001972387 0.00292251840942563 0.00317297167546808 0.00757874638379942 0.00897699504950495 0.00800644389027431 0.00385045342533268 0.00351249502982107 0.00382897512437811 0.00840013426156141 0.00901350448654038 0.00971280211844006 0.0139806964198136 0.0148255615763547 0.0155833217477656 0.0121390188305253 0.0113131243781095 0.0125230039331367 0.00720153694581281 0.00833102826510721 0.00779728480078701 0.00887589845694375 0.0106182928039702 0.0114057728395062 0.00229276861569215 0.00194571428571429 0.00275255421686747 myo-Inositol 0.304348187284496 0.26945996063399 0.253976694736104 0.745450539983198 0.767331907370737 0.737445755130875 0.289715537097451 0.321026318478304 0.307949628478974 0.743791466111317 0.708708314110706 0.732818886868797 0.34780369524035 0.334588774215036 0.351797022109003 0.797725075278402 0.753718367644308 0.841430768207511 0.902661597312831 1.02413359962186 0.946596826014326 0.852474963800624 0.870488550585485 0.885137866487475 0.900570322247631 0.917378216817706 0.889499780399447 0.797532878388084 0.827530978025711 0.826464883738658 0.340168378876563 0.30289092965983 0.321860678560092 myo-Inositol-1-Phosphate 0.00313199933466401 0.00242693599334996 0.00233851274557558 0.00274534846290037 0.00218495655025414 0.00319954449324874 0.00283865220249836 0.00280928162330224 0.00349130420867339 0.00184940533590485 0.00282690924092409 0.00265924522028263 0.00208339904714966 0.00184007289595759 0.00169166998341625 0.00291185314105752 0.00307517281488867 0.00282489969507302 0.00225640837011607 0.00302451559934319 0.00351071830519695 0.00330424512718864 0.00361847097844113 0.00240411832186168 0.00270704269293924 0.00304056855100715 0.00236065256599443 0.00372565787290526 0.00337479239040529 0.00308936625514403 0.00289119273696485 0.00211504329004329 0.00261467791164659 Nicotinic acid 0.0246011377245509 0.023322957605985 0.0219920555284949 0.021694645098986 0.0259299458927693 0.024334934114202 0.0224648175542406 0.0266795778105056 0.0253855592894863 0.0245427097396336 0.0242560940594059 0.0241185087281795 0.0205085855101035 0.0188788767395626 0.0219011592039801 0.0250609448035803 0.0226645014955135 0.017170495907559 0.0220016920058852 0.0247708866995074 0.013159046673287 0.0216782656095144 0.0229804527363184 0.0164892822025565 0.0232457389162562 0.0232755506822612 0.0236025528775209 0.0220327824788452 0.0179168387096774 0.0141708098765432 0.0215156771614193 0.019718026973027 0.0248931951807229 O-Acetylserine 0.0000000032 0.0000000032 0.0000000032 0.00330711222200131 0.00349393825410144 0.00336116613556111 0.000245489615964729 0.000482298073868723 0.000382550619863884 0.00246504339440694 0.00285205299941759 0.00312603784656007 0.00139223900501551 0.00154055081277044 0.00174490781387182 0.00204898060666335 0.00207234179813501 0.00191885921436461 0.00262390733635288 0.00275086931324254 0.00255948069396577 0.00138729376785402 0.00171973953760609 0.00171753716235757 0.00297826716893654 0.00337326568054122 0.00314522149243367 0.00164975258396041 0.00187588673186396 0.00183818445896877 0.0000000032 0.000182067932067932 0.000230361445783133 Oxoglutaric acid 0.0147986638719524 0.0184068000083315 0.01724329564195 0.0698444550279798 0.0802552119339927 0.0713363742448212 0.0374989928398024 0.0328010768139458 0.037652559261418 0.0676498631866205 0.0705436899042979 0.0691979542412003 0.047508634294005 0.0460279930138229 0.0487321176955012 0.0116195246569079 0.0139479662758119 0.0112509536965039 0.0220089723437762 0.0210533717846576 0.0251751332170629 0.0134552730813717 0.0126130773618619 0.0140001000456178 0.0230996255858403 0.0257417990263772 0.0274740285666159 0.0101790840231865 0.0111714457438611 0.0125951948404998 0.160546939893759 0.146763729816122 0.160442158611668 Pantothenic acid 0.00168960079840319 0.00174031920199501 0.00166276181198246 0.000663520038628682 0.0000000032 0.000575436798438263 0.00107353550295858 0.00105113402061856 0.00103839654344695 0.000818953712632594 0.00099149504950495 0.000783870324189526 0.000755411532774766 0.000723777335984095 0.000845064676616915 0.00061483341621084 0.000703793619142572 0.0000000032 0.000891495831289848 0.0010305960591133 0.000982606752730884 0.000963176412289395 0.00094463184079602 0.00105366273352999 0.000820916256157635 0.00106647173489279 0.000986497786522381 0.000842663016426083 0.0000000032 0.000960691358024691 0.00137060969515242 0.00125711788211788 0.00144917590361446 pentitoldesoxy 0.0000000032 0.0000000032 0.0000000032 0.00290789473887556 0.00265229741020774 0.00251259784423567 0.00272182071801419 0.00333848913493768 0.00321943079879759 0.0030333025356792 0.00266461903211705 0.00256081631518808 0.00156092185025121 0.00144723137656271 0.00134867984542441 0.00181979060002652 0.0017862362720118 0.00134337247981674 0.00166673557546959 0.00147219634543097 0.00196072795369788 0.000730854394450151 0.000542740912163426 0.000594820673245451 0.00096168149278241 0.000804870044407032 0.0011255990668294 0.000449723450920205 0.000479060641187654 0.000178343714800137 0.000178451347576364 0.000135322333339405 0.000236951007250309 Phenylalanine 0.0986567933603448 0.0822256351244953 0.0739536326054556 0.199269167128796 0.199979198605948 0.172541328355413 0.111008296206403 0.116323376782092 0.0989281190776283 0.214199152317267 0.210981229386133 0.199018144459734 0.114510429869432 0.111554727691948 0.11336597423217 0.214704434487196 0.224755906479479 0.18735707743384 0.291075420135974 0.274529004990027 0.261998551245318 0.263156885698895 0.276229078783214 0.246754673823319 0.301446537745288 0.293750148289386 0.282827906687733 0.262525972647001 0.217012249279008 0.228475283948537 0.107652880549952 0.102250967119132 0.0997246586557435 Phosphate 0.570352346273244 0.567486468840698 0.496156706482314 0.38776588654544 0.352545494110958 0.359651066896866 0.293810883149062 0.312653133689532 0.289639012849456 0.367791226594141 0.334113028431072 0.361511928811901 0.318150077311609 0.311527516307785 0.302993508140007 0.836128178888582 0.799556387852964 0.795165508871895 0.856002459829462 0.850057221729904 0.855425801100465 0.750530415923895 0.754845284862631 0.719195464398683 0.610593148387407 0.573345717874704 0.564724407069254 0.862481523393739 0.767749682824476 0.77390672447329 0.37343879142579 0.354834660336173 0.331774508973759 Pipecolic acid 0.00080322555236918 0.000675798426638717 0.00067347886976769 0.00202139993955554 0.00242562982460679 0.0022662030430854 0.00151025736310017 0.00178090016878488 0.00180990652039581 0.00195240101481048 0.00223112843770943 0.00216793520730552 0.00119137404770276 0.00126241303738121 0.00157340205556379 0.00292196426142672 0.00294217710544207 0.00292409916212049 0.00365600849120913 0.00379087074975086 0.00360103171842588 0.00301920612764445 0.00299050802547 0.00340028877801256 0.00300315224945045 0.00390387513531638 0.0034996845059824 0.00383113853371169 0.00353690156157969 0.00361657965117409 0.000693265699560793 0.000641201061328076 0.000739074062084521 Proline 0.0603544151093501 0.0560826015820333 0.056217904443294 0.202327376117774 0.214793238214334 0.196496822673234 0.10756412806347 0.116863457684439 0.115047986496995 0.196461659871586 0.210245862316214 0.205323057401265 0.108102774424561 0.106514310720926 0.120034536805895 0.389914151143857 0.388379676876373 0.34966441581356 0.398468262894541 0.383915972467184 0.378106123239849 0.496515848887249 0.508819624445459 0.486401794743122 0.423774415142396 0.452197576976015 0.417770401954098 0.55546575178881 0.486310017221842 0.525960445918634 0.0729319668221106 0.0706259464833733 0.0751343472486008 Putrescine 0.0000000032 0.000541157496947573 0.000500955761270634 0.000908897882446627 0.000949045651161488 0.000807514319780506 0.000244572657770432 0.000307544018370046 0.000288540929641012 0.00088151527321202 0.00117554299070805 0.00101816945582843 0.000365637573554204 0.000399713109538942 0.000334354826036071 0.000199368973554842 0.000182262853998271 0.000240291583671218 0.00095598831921341 0.00139116903963408 0.0000000032 0.00061596916199755 0.000874149617663966 0.000517699523724285 0.001434164998014 0.00109523138223318 0.00110306296890991 0.000639731350237315 0.0000000032 0.0000000032 0.000612827418377262 0.000228566113852897 0.0000000032 Pyruvic acid 0.0000000032 0.0000000032 0.000428175035694602 0.00749526921347471 0.0135770077723541 0.0131337449235144 0.00278255690880734 0.00671102686987297 0.00534953395233821 0.0145905761848958 0.0193926800751824 0.0169929496140068 0.00548126309027325 0.00954775977914278 0.00573971993544981 0.0088629191167562 0.011809975156742 0.00670337880969808 0.00921713287456629 0.0103108676283255 0.00770184196424728 0.00763996379371901 0.0090675828629647 0.00805258292142692 0.0114542902795879 0.0124298872076388 0.00869804871341843 0.00395081922083063 0.00562047127856473 0.00376607798630719 0.0130871843599874 0.013529740812252 0.00955545230248348 Raffinose 1.7323907450251 1.86910927605229 1.58235713073256 0.531616811524223 0.537224090387396 0.363651618675777 2.32077614906461 2.65491942622097 2.43691940528666 0.347059276467666 0.346217769276928 0.366834882490743 1.39430122690682 1.39681443535755 1.62364363787125 0.142822028087941 0.139351664702861 0.169975087903591 0.311371553940583 0.381294529034184 0.308545277752701 0.439853785626333 0.492645311322177 0.453031524686392 0.127394976862218 0.0761504777305216 0.164603232273547 0.140657397770638 0.240661147454696 0.235989644594089 2.96367288325534 2.51505189507462 2.95756178897408 Rhamnose 0.000410788602896734 0.00061346125680672 0.000541314026901191 0.000837700124901829 0.00103730508042691 0.000926455406041526 0.000575106374925609 0.000282060027672516 0.000684930028853612 0.00075167436173122 0.00124168349620881 0.000571953448954848 0.000547111335125774 0.000510796311817432 0.00068146153955532 0.00131249200485656 0.00136127859220506 0.00085525190609303 0.0012661624031161 0.00130189515387412 0.00126706993791723 0.000997538256044913 0.00142628038413386 0.00134528530117522 0.00106246384082701 0.00118005716100349 0.00113474589385827 0.00120683458032286 0.00112860209050008 0.00113038406750442 0.000267204491480159 0.000356869678432079 0.000601972071017819 S-Adenosylmethionine 0.0000000032 0.0000000032 0.0000000032 0.334785106840069 0.365768250074005 0.357370452346289 0.0563723939363638 0.0332467649749064 0.0591193695240681 0.215312254967799 0.319444823925242 0.186558813491919 0.0663117639991092 0.066801363381587 0.0812595589831094 0.129275830088705 0.182592391218682 0.328727043899416 0.320780075403413 0.200250899034397 0.404275484455617 0.126560150222933 0.125274748811621 0.17972279213837 0.263111173019721 0.311084110857883 0.300810945319072 0.172455453019673 0.171409266398786 0.172273954114539 0.100216189823423 0.0359602011409399 0.0437879578371871 Salicyluric acid 0.00413903740750562 0.00407083561265049 0.00392449053063271 0.000337198687911116 0.000460692430036563 0.000542329139313728 0.000901349524101643 0.00101239664894946 0.000865258935765459 0.0000137481002429504 0.00054861613864785 0.000165121011408999 0.000414964815868499 0.000530425411827012 0.000529477569242698 0.000456903440278605 0.00043543245991514 0.000376427552943234 0.000361097964899024 0.000688024973830578 0.000496507284572701 0.00094460191268627 0.000807859091087644 0.000885526212303643 0.000523286980902663 0.000476983931010346 0.000523061892099953 0.000735663082896619 0.000842387892386232 0.00071768530173382 0.0032291715453636 0.00294001912951449 0.00327430256556607 Serine 0.0124725088017832 0.00979445181452912 0.0100443315914235 0.382956402880848 0.400716082311583 0.372037694458118 0.068876781903084 0.0764540029577942 0.0735833185652604 0.402546814743549 0.421356609680276 0.397018359850284 0.114946184860574 0.109395960885223 0.139701600737745 0.633314248293789 0.648752990123654 0.555161335510192 0.619222594821623 0.603809660674367 0.570832709220251 0.62956937762774 0.656910314087621 0.601095327617985 0.665917539625341 0.65496907520051 0.632392661960701 0.706439782774569 0.607237543942206 0.617678396559979 0.0180046232410289 0.0188521290264827 0.0207036484621291 Shikimic acid 0.00154097178799293 0.00142767093560957 0.0017921080924493 0.00679680913098222 0.0097038965695364 0.010315838280711 0.00408059924890703 0.00354195850183866 0.00509550097315365 0.00629205402993926 0.00742277575722392 0.00687455411369803 0.00382498604137542 0.00343823237330848 0.00484903857696352 0.00585028830684382 0.00656308931070807 0.0101996978604199 0.00688503539515648 0.00882543551431657 0.00766059751411371 0.00392224687156526 0.00411667186025202 0.00598778103373168 0.00471962709909886 0.00699566656553667 0.00649005421675246 0.00476171852212375 0.00617037615766395 0.00533961598730671 0.00100735467259918 0.00104621186919248 0.000847667382791829 Sorbitol 0.155919950142953 0.151021564635199 0.12970918774819 0.0625501893730799 0.0891105502098948 0.0694170670371844 0.0455725997895897 0.0539807890710755 0.0479160046532804 0.0958642832905117 0.0526473739525705 0.0464560775896979 0.0354066585601669 0.0359164185910197 0.0426161145223861 0.361009689997975 0.256289937944969 0.285191522037821 0.0501176627704687 0.0526130013188967 0.0461752261743132 0.385046195363903 0.384529322604204 0.37580981576144 0.0734596882847419 0.0718634059835042 0.0673316829463387 0.375531336986308 0.322102051098337 0.364364788380171 0.0907979445364004 0.0980429816411998 0.0872650102203518 Spermidine 0.00153145977216147 0.00132136013643513 0.00143590775589294 0.00322745961254949 0.00317619990039158 0.0031084593347188 0.0022575183734447 0.00229728120536891 0.00197851750176742 0.00307913914430546 0.00305830583058306 0.003050932918096 0.0023821875450722 0.00223468267079837 0.00211862440535974 0.00164799393632362 0.00177801493797169 0.0013778148482184 0.0022387543066694 0.00237786874503727 0.000922152133811364 0.00207095452352924 0.00221158682331691 0.00184568132052448 0.00252158159686086 0.0024415586000299 0.00282375237378251 0.00187991284914286 0.00199002007634447 0.00112659054463958 0.00149640359788807 0.00131461652588413 0.00141846635367762 Stachyose 0.995861126986451 0.944722071513857 0.693173885843883 0.0595529722453887 0.0242737855044413 0.0468544775702461 0.686314019532506 0.51502913427992 0.734377969823133 0.00974606570152087 0.0223099577465963 0.00565257129696673 0.47267968137608 0.52981486094413 0.343014183584898 0.0191881491415705 0.00870554843465945 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0520594462974694 0.0000000032 0.0000000032 0.0000000032 0.012308223725927 0.0000000032 1.13015250839223 0.916008647615881 1.08178023999328 Stigmasterol 0.0595075828978882 0.0593569043076781 0.057876236074612 0.0809327954018359 0.0855112596012245 0.0963061936883168 0.061118633552225 0.0566590125851161 0.0725231465985534 0.0753544775245596 0.0892452807286263 0.0842819644610668 0.0762130352030775 0.0675266617498808 0.0748670371440831 0.0689149037568507 0.0725216973190451 0.0889004676221373 0.0838862627876495 0.0971098589745898 0.119338804300721 0.0848641834119828 0.0811980391124785 0.115149211324387 0.0812079665802947 0.0894740818207248 0.0936477942798057 0.0676297159130979 0.0863692563917918 0.0963069548307331 0.0356840825103829 0.0314671395452916 0.0439889046419038 Succinic acid 0.0115178228355327 0.0108550852463858 0.011707187618297 0.0384126773110019 0.0457180894052846 0.0428424971552437 0.012034200058018 0.0131201613153927 0.0175781518155556 0.0480493224208454 0.0559441749821052 0.0530536761338945 0.0394657391681841 0.0401030430776264 0.0464934409372516 0.0342177392137423 0.0322616222060004 0.0342356613518181 0.042142963848343 0.0484663242204909 0.0490926955361218 0.0197708527686375 0.020946159295068 0.0264750045175075 0.0389157252049488 0.0494819502727239 0.0449892024182038 0.0285276123144014 0.0347364881184872 0.0319793412202265 0.0428283983316387 0.0399637478527778 0.0470815806538584 Sucrose 40.877867025805 35.1869659900428 36.6565802645661 158.057882241364 130.536377477711 157.163148944061 89.2647878800733 87.939495955645 87.1636432840007 153.877512019439 118.339944391213 131.591112505475 127.345143766638 114.767019139642 126.93080004993 135.268290709342 160.022188881385 133.895107777105 151.722941001721 135.328264915161 138.004080326603 236.355596157877 192.020841134828 180.383294918289 136.61343658739 124.33350999462 151.893613513232 165.766941630048 130.845506728212 157.665274888269 46.5283949064894 41.2526386158644 47.5331174159002 Tartaric acid 0.00539165499571759 0.00535887537142411 0.00495508437098295 0.00233052243869342 0.00264645141536653 0.00226975742557794 0.00401478381843873 0.0038827944536209 0.00319138797014152 0.00268239414233223 0.00288127199460278 0.00270818717478863 0.00286552901891269 0.00294459394645021 0.0034645849939987 0.00329688005106353 0.00336370630282266 0.00290135492560367 0.00285018565233924 0.00304252419962079 0.00320754351217353 0.00250503114693358 0.00269192893726579 0.00290191242432967 0.00260850411416233 0.00262388578362214 0.00281862709129927 0.00311403839261078 0.00300486315799094 0.00312312302480504 0.00331441645659675 0.00276386228872417 0.00315179302846746 Tetracosanoic acid 0.000625946981586846 0.0000000032 0.0000000032 0.00224403837354429 0.00218826889953321 0.00233659540621458 0.000921771202700223 0.0000000032 0.00034874013637946 0.00225984317728963 0.00277392959644488 0.00223502649664399 0.000697593696416847 0.000577398383148657 0.000445642193474438 0.00124401331379617 0.00117498841082005 0.0011381170798651 0.0020260003453762 0.00236654496114539 0.0022746584950744 0.00213278887504521 0.00154072933967056 0.00210847171651232 0.00218777418971287 0.00223438338372086 0.00231686355717426 0.00183913912171141 0.00245672958216554 0.00243552391258355 0.000288483441630424 0.000278125612253881 0.000704569551834137 Threonate-lactone 0.0000394095143047239 0.0000419933499584372 0.0000358629647670076 0.0028427555126348 0.00319283653057878 0.00296876850496177 0.00066172419460881 0.000718633611520209 0.000821621059369499 0.00340162327225972 0.00352120132013201 0.00361021280133001 0.00176403482832265 0.00150842279655401 0.00201240630182421 0.00218636830764131 0.00202302426055168 0.00234775958915102 0.00198702141572666 0.00215066830870279 0.00208795266468057 0.00167605880409647 0.00167706301824212 0.00187694526384792 0.00236680623973727 0.00297042235217674 0.00299829644203968 0.00205900282064045 0.00217744251447477 0.00210612674897119 0.0000417424621022822 0.0000692091242091242 0.0000439116465863454 Threonic acid 0.00634959580838323 0.00643891271820449 0.00674202630297126 0.0457029261226461 0.0497963108706345 0.0455254075158614 0.0127267899408284 0.0129319882179676 0.0149144023043687 0.0459341513982642 0.0484455792079208 0.0473831172069825 0.0271740611138492 0.0268028528827038 0.0295153383084577 0.0326643809050224 0.0340036141575274 0.031983288396726 0.0252856007846984 0.0263098374384236 0.0272004220456802 0.0267647472745292 0.0257792189054726 0.0273147246804326 0.0322914926108374 0.034476544834308 0.0344279340875553 0.0319797162767546 0.0326994392059553 0.0327745679012346 0.0037503948025987 0.00365218781218781 0.00388510361445783 Trehalose 0.00199282100312527 0.00154823831054574 0.00107536080664423 0.00308352962226738 0.00369382802585217 0.0030178035454845 0.0075845864405021 0.0069582044588586 0.00676105888063456 0.0000000032 0.00292529252925293 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.00530206155025991 0.0055854770713241 0.00494310086141334 0.00481787424864429 0.0049505684233498 0.00485084335814504 0.0139989197362181 0.0121230120739174 0.00936013928422176 0.00528129738282023 0.00385602394953183 0.0034909003745536 0.0193559990655801 0.0210507396647891 0.0165522842639594 0.0000000032 0.0000000032 0.0000000032 Trigonelline 0.00167223316421859 0.00165344113606573 0.00173296076468643 0.00102546463654308 0.00200556214819435 0.00162309903059009 0.00133348062812259 0.00169377909471561 0.00164300673390727 0.00144857824129041 0.00178171076298799 0.00183156280151565 0.00141440763349764 0.00131357579784603 0.00168321631855152 0.00142705221022189 0.00134805378230979 0.00170189943246685 0.0015764000878292 0.00196728001052166 0.00179988337437731 0.00139509467322522 0.00145572433909993 0.002060744644078 0.00210026349722594 0.00219415681381535 0.00235902047235109 0.0015960690242854 0.00227323693738596 0.00180809007027184 0.00136476140204078 0.00149691717619784 0.00174745889390305 U1127.5/140 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000239077068693745 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000135900333986754 0.0000130796668991593 2.50912119958571E-06 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 U1137/184 0.0000840967055761396 0.0000629068206281206 0.0000049258221021884 0.0000161545622104018 0.0000894950785340664 0.0000000032 0.0000663035279930222 0.000261569822398509 0.0000907230090783001 0.000223009725473099 0.0000904523340104272 0.000248824885362227 0.0000050536909991197 0.0000467746628736538 0.0000381872304321177 0.00001589414341833 0.0000109077536341575 0.0000211290602243543 0.000052267440399624 8.05947428021814E-06 0.0000657518073172036 0.0000778379379224176 0.0000277773231954021 0.0000187964632098854 0.000041458457036731 0.0000185625702260109 0.0000000032 0.0000000032 0.0000000032 2.90189282952729E-07 0.000351938985034215 0.0000462640528893276 0.000254961214493663 U1140.4/156 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.000129889384130645 0.000177124187075084 0.0000000032 0.000129459011204811 0.0000000032 0.000159978000398912 0.0000879422440287524 0.000176811583726173 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000678989330289888 0.0000591243224811857 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0.000478728090512996 0.000590382987590165 0.000127174006563929 0.000122400231935144 0.000376956028328915 U3477.2/361 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000222216699594007 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000625223455213146 0.0000321934314158194 0.000027873558251352 0.0000483120462976771 0.0000000032 0.0000000032 0.0000000032 0.0000193713558729965 0.0000322071199672738 0.000108341507256783 0.0000000032 0.0000000032 0.0000000032 U3725.9/203 0.00025862628368054 0.000271345147008163 0.000227161719759143 0.000568510754464064 0.000376712348417736 0.000488566516039806 0.000243047941198503 0.000147369742719815 0.000351196523812335 0.00016805092992528 0.000376243965340729 0.000244599222241316 0.000341561850889634 0.000392993961468975 0.000264251445421051 0.000153919092704285 0.000182006500146892 0.000458143296963761 0.000196045782796264 0.000204018071310926 0.00049801901187416 0.000328353776719403 0.000158585863326338 0.000492373246037308 0.000188561860777992 0.000258648704857315 0.000169298432660218 0.000155803457335223 0.00065931887110518 0.000951006843084676 0.000179404082816954 0.000160504294663667 0.000181671850617332 U3898.1/204 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.000177548149329565 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.00015932303283409 0.0000000032 0.000296242229830935 0.0000000032 0.00102406463188918 0.0000000032 0.0000000032 0.0000000032 0.000026886599256236 0.0000000032 0.0000000032 0.0000559026447874358 0.0000000032 0.0000402627995030898 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.00154656381241239 0.0000000032 0.0016609401111284 U4859.9/361 0.0019844331830085 0.00426686115122386 0.00114528692567024 0.0000674157813946953 0.0000000032 0.000162579705789307 0.0012556692115887 0.00309748184404307 0.00415850167864877 0.0000000032 0.0000000032 0.0000000032 0.000306334287885179 0.00170173369878953 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.0000000032 0.00309059480240974 0.000476161545545616 0.00230816621900222 Urea 0.0565386027944112 0.0574063690773067 0.0525890550414028 0.00520751327860937 0.00636110673880964 0.00589706198145437 0.00239183431952663 0.00600648011782032 0.00315797887662026 0.00570295081967213 0.00696310891089109 0.00638179052369077 0.0000000032 0.00397988568588469 0.00546651243781095 0.0061320835405271 0.00636611665004985 0.00642258064516129 0.00821804806277587 0.0161272167487685 0.00932856007944389 0.00624394449950446 0.00875365174129353 0.00797316617502458 0.0103794088669951 0.0000000032 0.0114995818986719 0.00567264808362369 0.00875199503722084 0.00698098765432099 0.00777163418290854 0.0039448001998002 0.00535653012048193 Uric acid 0.190419787092482 0.181602236076475 0.151858686475077 0.160555544825366 0.152728540744384 0.122192383276395 0.161694760026298 0.158817286859761 0.132622358777404 0.0593162359369978 0.0571783135313531 0.045069353283458 0.0820198587152949 0.0849961994698476 0.080232320066335 0.0711363716227416 0.0737217065470256 0.0700172235596212 0.0214571914337093 0.0203752183908046 0.0444184376034426 0.142433490254377 0.138823265339967 0.120182543428384 0.0113310410509031 0.0146286760883691 0.0224062141334645 0.185551081798573 0.210331113316791 0.164973922633745 0.0988196218557388 0.100124332334332 0.087214416064257 Xanthine 0.00196150698602794 0.00197613466334165 0.0019923185582075 0.00220253017865765 0.00267342843089031 0.00216706198145437 0.00670471400394477 0.00636921453117329 0.00669650984157465 0.000799874638379942 0.000977678217821782 0.000941271820448878 0.00384423361261705 0.00402917992047714 0.00411265671641791 0.000809433117851815 0.000889416749750748 0.00105469427058257 0.000662393330063757 0.00104731034482759 0.00241910129096326 0.00232199207135778 0.00247997512437811 0.00237284660766962 0.00039956157635468 0.000523752436647174 0.000633054599114609 0.00204414136386262 0.00261605955334988 0.00242644938271605 0.00248567216391804 0.00246145854145854 0.0026047421686747 Xylitol 0.0146310246174318 0.017304684954281 0.0144867283649943 0.000389750523096733 0.000461039514674537 0.000495506751260778 0.00053379355687048 0.000531906398298151 0.000514456713074092 0.0000000032 0.000326343234323432 0.00028363757273483 0.000290376211598489 0.0000000032 0.000373618573797678 0.00146723686391513 0.00165189099368561 0.0016618456106564 0.0010489717181625 0.00110646962233169 0.00108850711684873 0.00120908490254377 0.00109304145936982 0.00163723369387086 0.00037096223316913 0.000438232618583496 0.0000000032 0.00172367015098722 0.00276131679073615 0.00180425349794239 0.00723249042145594 0.00708901764901765 0.00766504738955823 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Samplename PubChem KEGG Retention Index Characteristic_m/z Software Mode 2-Aminoadipic acid a-Aminoadipate_TL_SPL 469 C00956 1719.2/260 TL Splitless 2-Hydroxy-3-methylbutyric acid 2-Hydroxyisovalerate$2tms_AMDIS_SPL 99823 NA 1164.7 1166.5/145 AMDIS Splitless 2-Hydroxyglutarate 2-Hydroxyglutarate_AMDIS_SPL 43 C02630 1572 1573.9/349 AMDIS Splitless 2-Isopropylmalic acid 2-Isopropylmalate$3tms_AMDIS_SPL 5280523 C02504 1575.3 1578.2/275 AMDIS Splitless 2-Pyrrolidinone 2-pyrrolidone_AMDIS_SPL 12025 C11118 1147.4 1145.9/142 AMDIS Splitless 3-Aminoisobutanoic acid b-aminoisobutyrate$sum_TL_SPL 64956 C05145 sum TL Splitless 3-Hydroxymethylglutaric acid 3-Hydroxy-3-methylglutarate_AMDIS_SPL 1662 C03761 1602.4 1604.8/247 AMDIS Splitless 4-Hydroxybutyric acid GHB$2tms _TL_SPL 10413 C00989 1237.8/233 TL Splitless 4-hydroxycinnamate-cis 4-hydroxycinnamate-cis_TL_SPL NA NA 1794/293 TL Splitless 4-Hydroxycinnamate-trans 4-Hydroxycinnamate-trans_TL_SPL NA NA 1935.5/293 TL Splitless 4-Hydroxyproline 4-hydroxyproline_TL_SPL 5810 C01157 1523.9/230 TL Splitless 5-Ethyl-Glucopyranoside 5-Ethyl-Glucopyranoside_TL_S60 NA NA 1930.4/204 TL S60 Adenine-2 Adenine-1_AMDIS_SPL NA NA 1868.3 1867.7/264 AMDIS Splitless Adenosine-6 Adenosine-5-P_TL_SPLFLAVOS NA NA 3061.9/299 TL SplitlessFLAVOS Allantoin Allantoin$sum_AMDIS_SPL 204 C02350 sum AMDIS Splitless alphaaminobutyrate alphaaminobutyrate_AMDIS_SPL NA NA 1173.1 1173.1/130 AMDIS Splitless alpha-Tocopherol alpha-Tocopherol_TL_SPL 14985 C02477 3144.6/237 TL Splitless Aminomalonic acid Aminomalonate$3tms_AMDIS_SPL 100714 C00872 1466.1 1468.9/218 AMDIS Splitless Arachidic acid Eicosanoate_TL_SPL 10467 C06425 2453.3/369 TL Splitless beta-Alanine beta-Alanine$sum_TL_SPL 239 C00099 sum TL Splitless beta-Sitosterol beta-Sitosterol_AMDIS_SPL 222284 C01753 3350.6 3344.6/396 AMDIS Splitless butanetriol butanetriol_AMDIS_SPL NA NA 1294.2 1295.0/205 AMDIS Splitless C20:1a C20:1a$tms_AMDIS_SPL NA NA 2427.1 2426.9/367 AMDIS Splitless Campesterol Campesterol_TL_SPL 173183 C01789 3267.1/343 TL Splitless Catechin Catechin_TL_SPLFLAVOS 9064 C06562 2871.3/368 TL SplitlessFLAVOS Cholesterol Cholesterol_AMDIS_SPL 5997 C00187 3176.8 3173.9/458 AMDIS Splitless cis-Aconitic acid Aconitate_TL_SPL 643757 C00417 1750.2/375 TL Splitless Citramalic acid Citramalate_TL_SPL 1081 C00815 1470.9/247 TL Splitless Citric acid Citrate_TL_S60 311 C00158 1819.8/273 TL S60 D-4-O-Methyl-myo-inositol Ononitol_TL_S60 NA C06353 1954.6/260 TL S60 Dehydroascorbic acid Dehydroascorbate$sum_TL_SPL 440667 C05422 sum TL Splitless D-Fructose Fructose$meox2_TL_SPL 439709 C00095 1878.8/307 TL Splitless D-Galactose Galactose$meox1_TL_SPL 439357 C00124 1887.7/319 TL Splitless D-Glucose Glucose$meox1_TL_S60 5793 C00031 1886.6/160 TL S60 Digalactosylglycerol Digalactosylglycerol_TL_SPL NA NA 3113/204 TL Splitless dissachnon dissachnonMeox-2881.3/204_AMDIS_SPL NA NA 2881.4 2881.3/204 AMDIS Splitless D-Maltose Maltose$meox1_TL_SPL 10991489 C00208 2731.2/160 TL Splitless D-Mannose Mannose$meox1_TL_SPL 185698 C00159 1878.1/319 TL Splitless D-Ribose Ribose_TL_SPL 5779 C00121 1679.1/307 TL Splitless D-Threitol Threitol_TL_SPL 169019 C16884 1493.0/205 TL Splitless D-Xylose Xylose$meox2_TL_SPL 135191 C00181 1656.7/307 TL Splitless Epicatechin Epicatechin_TL_SPLFLAVOS 72276 C09727 2847/368 TL SplitlessFLAVOS Erythritol Erythritol_TL_SPL 222285 C00503 1503.8/205 TL Splitless Erythronic acid Erythronate_TL_SPL 2781043 NA 1542.0/292 TL Splitless Ethanolamine Ethanolamine$3tms_TL_SPL 700 C00189 1272.5/174 TL Splitless Ethanolamine-P Ethanolamine-P_AMDIS_SPL NA NA 1784 1784.5/299 AMDIS Splitless Fagopyritol A1 Fagopyritol A1_AMDIS_SPL 107148 NA 2889.3 2882.8/204 AMDIS Splitless Fagopyritol B2 Fagopyritol B1_AMDIS_SPL NA NA 2947 2945.4/204 AMDIS Splitless Fructose 6-phosphate Fructose-6-P$meox_TL_SPL 69507 C00085 2306.7/299 TL Splitless Fumaric acid Fumarate_TL_SPL 444972 C00122 1358.8/143 TL Splitless Galactinol Galactinol$1_AMDIS_SPL 381832774 C01235 2990 2993.8/433 AMDIS Splitless Galactonic acid Galactonate_TL_SPL 128869 C00880 1996.9/292 TL Splitless Galactonolactone Galactonolactone_AMDIS_SPL 151006 C03383 1880.7 1881.6/217 AMDIS Splitless Galactosylglycerol Galactosylglycerol$3_TL_SPL 656504 C05401 2321/204 TL Splitless gamma-Aminobutyric acid GABA$sum_TL_SPL 119 C00334 sum TL Splitless gamma-Tocopherol gamma-Tocopherol_TL_SPL 92729 C02483 3005.8/488 TL Splitless Glucaric acid Glucaric acid_AMDIS_SPL 33037 C00818 2011.9 2014.1/333 AMDIS Splitless Gluconic acid Gluconate_TL_SPL 10690 C00257 2001.0/333 TL Splitless Glucopyranose Glucopyranose(-H2O)_TL_S60 NA NA 1772.4/217 TL S60 Glucose-6-Phosphate Glucose-6-P$meox1_TL_SPL 5958 C00092 2315.5/299 TL Splitless Glutamic acid Glutamate$3tms_TL_S60 33032 C00025 1623.8/246 TL S60 Glyceric acid Glycerate_TL_S60 439194 C00258 1324.4/292 TL S60 Glycerol Glycerol_AMDIS_SPL 753 C00116 1277.5 1280.7/205 AMDIS Splitless Glycerol-3-Phosphate Glycerol-3-P_TL_SPL 439162 C00093 1762.7/299 TL Splitless Glycine Glycine$sum_TL_SPL 750 C00037 sum TL Splitless Glycolate Glycolate_AMDIS_SPL 3460 C00160 1082.8 1084.9/147 AMDIS Splitless Glycosylsalicylate Glycosylsalicylate_TL_SPL NA NA 2577.1/267 TL Splitless hexose-P hexose-P_AMDIS_SPL NA NA 2308.2 2310.5/299 AMDIS Splitless Histidine Histidine$3tms_TL_SPL 6274 C00135 1913.5/154 TL Splitless Homocysteine Homocysteine$3tms_AMDIS_SPL 91552 C00155 1667.4 1668.5/234 AMDIS Splitless Inositol-scyllo Inositol-scyllo_TL_SPL NA NA 2029/318 TL Splitless Isoleucine Isoleucine$2tms_TL_SPL 6306 C00407 1300.3/158 TL Splitless Ketoleucine 2-ketoisocaproate_AMDIS_SPL 70 C00233 1208.3 1209.3/200 AMDIS Splitless L-2-Amino-5-hydroxypentanoic acid 5-Hydroxynorvaline_AMDIS_SPL 95562 NA 1545.9 1550.2/232 AMDIS Splitless L-Alanine Alanine$2tms_TL_SPL 5950 C00041 1110.9/116 TL Splitless L-Arabinose Arabinose_TL_SPL 439764 C00259 1666.5/307 TL Splitless L-Arginine Arginine$sum_TL_SPL 6322 C00062 sum TL Splitless L-Asparagine Asparagine$sum_AMDIS_SPL 6267 C00152 sum AMDIS Splitless L-Aspartic acid Aspartate$sum_TL_S60 5960 C00049 sum TL S60 L-Cysteine Cysteine$1_TL_SPL 5862 C00097 1556.7/220 TL Splitless Leucine Leucine$2tms_TL_S60 6106 C00123 1278.9/158 TL S60 L-Homoserine Homoserine$3tms_TL_SPL 12647 C00263 1451.4/218 TL Splitless L-Threonine Threonine$3tms_TL_SPL 6288 C00188 1389.9/218 TL Splitless L-Tryptophan Tryptophan$3_TL_S60 6305 C00078 2228.5/202 TL S60 L-Tyrosine Tyrosine$sum_TL_SPL 6057 C00082 sum TL Splitless L-Valine Valine$2tms_TL_SPL 6287 C00183 1213.6/218 TL Splitless Lysine Lysine$sum_TL_SPL 5962 C00047 sum TL Splitless Majoroside F6 Gln$5_TL_SPL 131751089 C00303 1776.7/156 TL Splitless Maleic acid Maleate_TL_SPL 444266 C01384 1309.4/245 TL Splitless Malic acid Malate_AMDIS_S60 222656 C00149 1474.8 1476.6/233 AMDIS S60 Malonate Malonate_TL_SPL 3673 C00383 1201.8/233 TL Splitless Mannitol Mannitol_TL_SPL 6251 C00392 1930.6/307 TL Splitless Methionine Methionine$2tms_TL_SPL 6137 C00073 1515.7/176 TL Splitless Methionine sulfoxide Methionine sulfoxide$3_AMDIS_SPL 158980 C02989 1855.5 1855.4/301 AMDIS Splitless MG(0:0/16:0/0:0) 2-monopalmitoylglycerol_AMDIS_SPL 123409 NA 2560.2 2560.1/313 AMDIS Splitless MG(18:2(9Z,12Z)/0:0/0:0) Monolinolein_AMDIS_SPL 6436630 NA 2751.6 2751.1/395 AMDIS Splitless Monolinolenin Monolinolenin_AMDIS_SPL NA NA 2759.2 2759.6/393 AMDIS Splitless Monopalmitine Monopalmitine_TL_SPL NA NA 2593.3/371 TL Splitless Monostearin Monostearin_TL_SPL NA NA 2774/399 TL Splitless myo-Inositol Myo-Inositol_TL_S60 NA C00137 2093.9/318 TL S60 myo-Inositol-1-Phosphate myo-Inositol-1-P_TL_SPL NA C04006 2417.4/299 TL Splitless Nicotinic acid Nicotinate_TL_SPL 938 C00253 1302.4/180 TL Splitless O-Acetylserine O-Acetyl-Serine_TL_SPL 99478 C00979 1399.1/174 TL Splitless Oxoglutaric acid 2-Oxoglutarate_TL_SPL 51 C00026 1573.6/198 TL Splitless Pantothenic acid Pantothenate_TL_SPLFLAVOS 6613 C00864 1989.4/291 TL SplitlessFLAVOS pentitoldesoxy pentitoldesoxy4tms_AMDIS_SPL NA NA 1533.9 1532.8/307 AMDIS Splitless Phenylalanine Phenylalanine$sum_TL_SPL 6140 C00079 sum TL Splitless Phosphate Phosphate_TL_S60 1004 C00009 1265.9/299 TL S60 Pipecolic acid Pipecolate_TL_SPL 849 C00408 1371.2/156 TL Splitless Proline Proline$2tms_TL_SPL 145742 C00148 1304.5/142 TL Splitless Putrescine Putrescine$sum_TL_SPL 1045 C00134 sum TL Splitless Pyruvic acid Pyruvate_TL_SPL 1060 C00022 1055.1/174 TL Splitless Raffinose Raffinose_TL_S60 439242 C00492 3356.6/217 TL S60 Rhamnose Rhamnose$Meox1_TL_SPL 25310 C00507 1723.4/160 TL Splitless S-Adenosylmethionine S-(5'-Adenosyl)-L-methionine$5_AMDIS_SPL 34756 C00019 2790.4 2791.2/236 AMDIS Splitless Salicyluric acid Salicylate_TL_SPL 10253 C07588 1502.6/267 TL Splitless Serine Serine$3tms_TL_SPL 5951 C00065 1365.3/218 TL Splitless Shikimic acid Shikimate_TL_SPL 8742 C00493 1807.9/204 TL Splitless Sorbitol Sorbitol_TL_SPL 5780 C00794 1938.2/307 TL Splitless Spermidine Spermidine$sum_TL_SPL 1102 C00315 sum TL Splitless Stachyose Stachyose_TL_SPL 439531 C01613 4405/361 TL Splitless Stigmasterol Stigmasterol_AMDIS_SPL 5280794 C05442 3292.8 3310/394 AMDIS Splitless Succinic acid Succinate_AMDIS_SPL 1110 C00042 1318.5 1320.9/247 AMDIS Splitless Sucrose Sucrose_TL_S120 5988 C00089 2641.2/451 TL S120 Tartaric acid Tartrate_TL_SPLFLAVOS 444305 C00898 1639.8/292 TL SplitlessFLAVOS Tetracosanoic acid Tetracosanoate_AMDIS_SPL 11197 C08320 2834.2 2833.2/425 AMDIS Splitless Threonate-lactone Threonate-lactone_TL_SPL NA NA 1381.8/247 TL Splitless Threonic acid Threonate_TL_SPL 5460407 C01620 1560.0/292 TL Splitless Trehalose Trehalose_TL_SPL 7427 C01083 2736.9/191 TL Splitless Trigonelline Trigonelline_AMDIS_SPL 5570 C01004 1505.5 1508.4/210 AMDIS Splitless U1127.5/140 U1127.5/140_AMDIS_SPL NA NA 1125.7 1127.5/140 AMDIS Splitless U1137/184 U1137/184_AMDIS_SPL NA NA 1137.1 1137/184 AMDIS Splitless U1140.4/156 U1140.4/156_AMDIS_SPL NA NA 1138.8 1140.4/156 AMDIS Splitless U1181.1/281 U1181.1/281_AMDIS_SPL NA NA 1181 1181.1/281 AMDIS Splitless U1194.6/188 U1194.6/188[Asn?_AMDIS_SPL NA NA 1193.7 1194.6/188 AMDIS Splitless U1243.4/336 U1243.4/336_AMDIS_SPL NA NA 1242.5 1243.4/336 AMDIS Splitless U1295.4/158 U1295.4/158(isoleucine)_AMDIS_SPL NA NA 1294.4 1295.4/158 AMDIS Splitless U1346.6/292 U1346.6/292_AMDIS_SPL NA NA 1347 1346.6/292 AMDIS Splitless U1371.5/151 U1371.5/151_AMDIS_SPL NA NA 1371.1 1371.5/151 AMDIS Splitless U1377.7/306 U1377.7/306_AMDIS_SPL NA NA 1381.5 1377.7/306 AMDIS Splitless U1379.4/306 U1379.4/306_AMDIS_SPL NA NA 1381.3 1379.4/306 AMDIS Splitless U1470.5/155 U1470.5/155_AMDIS_SPL NA NA 1468.5 1470.5/155 AMDIS Splitless U1488.9/244 U1488.9/244_AMDIS_SPL NA NA 1486.7 1488.9/244 AMDIS Splitless U1530.2/314 U1530.2/314_AMDIS_SPL NA NA 1529 1530.2/314 AMDIS Splitless U1549.8/219 U1549.8/219_AMDIS_SPL NA NA 1550.8 1549.8/219 AMDIS Splitless U1563.4/261 U1563.4/261_AMDIS_SPL NA NA 1563.1 1563.4/261 AMDIS Splitless U1583.9/186 U1583.9/186_AMDIS_SPL NA NA 1582.5 1583.9/186 AMDIS Splitless U1588.4/261 U1588.4/261(Asparagine)_AMDIS_SPL NA NA 1587.1 1588.4/261 AMDIS Splitless U1647.2/403 U1647.2/403_AMDIS_SPL NA NA 1645.9 1647.2/403 AMDIS Splitless U1660.1/257 U1660.1/257_AMDIS_SPL NA NA 1657.8 1660.1/257 AMDIS Splitless U1685.6/232 U1685.6/232_AMDIS_SPL NA NA 1683.7 1685.6/232 AMDIS Splitless U1687.9/307 U1687.9/307_AMDIS_SPL NA NA 1689.8 1687.9/307 AMDIS Splitless U1705.1/173 U1705.1/173_AMDIS_SPL NA NA 1704.3 1705.1/173 AMDIS Splitless U1705.2/319 U1705.2/319[pentitol]_AMDIS_SPL NA NA 1701.5 1705.2/319 AMDIS Splitless U1757.4/292 U1757.4/292_AMDIS_SPL NA NA 1755.9 1757.4/292 AMDIS Splitless U1765.5/450 U1765.5/450_AMDIS_SPL NA NA 1768.4 1765.5/450 AMDIS Splitless U1766.5/292 U1766.5/292_AMDIS_SPL NA NA 1765 1766.5/292 AMDIS Splitless U1767.3/243 U1767.3/243_AMDIS_SPL NA NA 1766.4 1767.3/243 AMDIS Splitless U1800/359 U1800/359_AMDIS_SPL NA NA 1799.2 1800/359 AMDIS Splitless U1804.7/84 U1804.7/84_AMDIS_SPL NA NA 1801.7 1804.7/84 AMDIS Splitless U1812.5/330 U1812.5/330_AMDIS_SPL NA NA 1812 1812.5/330 AMDIS Splitless U1828.9/428/a U1828.9/428_AMDIS_SPL NA NA 1828.7 1828.9/428 AMDIS Splitless U1828.9/428/b U1828.9/428_TL_SPLspe NA NA 1828.9/428 TL Splitlessspe U1839.6/281 U1839.6/281_AMDIS_SPL NA NA 1839.9 1839.6/281 AMDIS Splitless U1874.5/275 U1874.5/275_AMDIS_SPL NA NA 1871.5 1874.5/275 AMDIS Splitless U1904.4/273 U1904.4/273_AMDIS_SPL NA NA 1902.2 1904.4/273 AMDIS Splitless U2025.2/204 U2025.2/204_AMDIS_SPL NA NA 2022.4 2025.2/204 AMDIS Splitless U2040.7/291 U2040.7/291(Glucosaminate)_AMDIS_SPL NA NA 2039.1 2040.7/291 AMDIS Splitless U2067.8/259 U2067.8/259(Allantoin$3)_AMDIS_SPL NA NA 2068.7 2067.8/259 AMDIS Splitless U2116.1/290 U2116.1/290_AMDIS_SPL NA NA 2114.3 2116.1/290 AMDIS Splitless U2134.7/319 U2134.7/319_AMDIS_SPL NA NA 2130.8 2134.7/319 AMDIS Splitless U2138.9/319 U2138.9/319_AMDIS_SPL NA NA 2136.7 2138.9/319 AMDIS Splitless U2141.9/375 U2141.9/375_TL_SPLspe NA NA 2141.9/375 TL Splitlessspe U2149/290 U2149/290_AMDIS_SPL NA NA 2150 2149/290 AMDIS Splitless U2159.5/249 U2159.5/249_AMDIS_SPL NA NA 2158.6 2159.5/249 AMDIS Splitless U2159.7/331 U2159.7/331_AMDIS_SPL NA NA 2158.5 2159.7/331 AMDIS Splitless U2170.2/235 U2170.2/235_AMDIS_SPL NA NA 2170.2 2170.2/235 AMDIS Splitless U2174.8/204 U2174.8/204_AMDIS_SPL NA NA 2171.5 2174.8/204 AMDIS Splitless U2180.8/204 U2180.8/204_AMDIS_SPL NA NA 2183 2180.8/204 AMDIS Splitless U2184.1/299 U2184.1/299_AMDIS_SPL NA NA 2180.8 2184.1/299 AMDIS Splitless U2197.2/494 U2197.2/494_AMDIS_SPL NA NA 2194.9 2197.2/494 AMDIS Splitless U2206.2/299 U2206.2/299_AMDIS_S60 NA NA 2196.5 2206.2/299 AMDIS S60 U2234.6/299 U2234.6/299_AMDIS_SPL NA NA 2236.2 2234.6/299 AMDIS Splitless U2253.1/331 U2253.1/331_AMDIS_SPL NA NA 2249.4 2253.1/331 AMDIS Splitless U2258.1/373 U2258.1/373_AMDIS_SPL NA NA 2254.9 2258.1/373 AMDIS Splitless U2276.6/435 U2276.6/435_AMDIS_SPL NA NA 2275.4 2276.6/435 AMDIS Splitless U2291.2/204 U2291.2/204_AMDIS_SPL NA NA 2289.2 2291.2/204 AMDIS Splitless U2300.3/204 U2300.3/204_AMDIS_SPL NA NA 2296.3 2300.3/204 AMDIS Splitless U2302.4/292 U2302.4/292_AMDIS_SPL NA NA 2298.9 2302.4/292 AMDIS Splitless U2319/246 U2319/246_AMDIS_SPL NA NA 2320.7 2319/246 AMDIS Splitless U2340.1/245 U2340.1/245_AMDIS_SPL NA NA 2338.9 2340.1/245 AMDIS Splitless U2373.5/292 U2373.5/292_AMDIS_SPL NA NA 2373 2373.5/292 AMDIS Splitless U2390.0/204 U2390.0/204_AMDIS_SPL NA NA 2390.9 2390.0/204 AMDIS Splitless U2400.7/262 U2400.7/262_AMDIS_SPL NA NA 2399.1 2400.7/262 AMDIS Splitless U2404.4/204 U2404.4/204_AMDIS_SPL NA NA 2405.3 2404.4/204 AMDIS Splitless U2410.5/259 U2410.5/259_AMDIS_SPL NA NA 2409.8 2410.5/259 AMDIS Splitless U2412.1/157/a U2412.1/157_AMDIS_SPL NA NA 2413 2412.1/157 AMDIS Splitless U2412.1/157/b U2412.1/157_TL_SPL NA NA 2412.1/157 TL Splitless U2418.3/204 U2418.3/204_AMDIS_SPL NA NA 2416 2418.3/204 AMDIS Splitless U2445.7/360 U2445.7/360_AMDIS_SPL NA NA 2443.6 2445.7/360 AMDIS Splitless U2458.9/430 U2458.9/430_AMDIS_SPL NA NA 2455.9 2458.9/430 AMDIS Splitless U2473.7/259 U2473.7/259_AMDIS_SPL NA NA 2470.2 2473.7/259 AMDIS Splitless U2499.5/363 U2499.5/363_AMDIS_SPL NA NA 2496.5 2499.5/363 AMDIS Splitless U2501.4/321 U2501.4/321_AMDIS_SPL NA NA 2499.9 2501.4/321 AMDIS Splitless U2508.7/448 U2508.7/448_AMDIS_SPL NA NA 2506.9 2508.7/448 AMDIS Splitless U2511.5/261 U2511.5/261_AMDIS_SPL NA NA 2513.6 2511.5/261 AMDIS Splitless U2514.4/204 U2514.4/204_AMDIS_SPL NA NA 2509.9 2514.4/204 AMDIS Splitless U2519.1/204 U2519.1/204_AMDIS_SPL NA NA 2514.3 2519.1/204 AMDIS Splitless U2540.8/204 U2540.8/204_AMDIS_SPL NA NA 2544.2 2540.8/204 AMDIS Splitless U2588.9/535 U2588.9/535_AMDIS_SPL NA NA 2587 2588.9/535 AMDIS Splitless U2593.5/289 U2593.5/289_AMDIS_SPL NA NA 2590.7 2593.5/289 AMDIS Splitless U2614.8/233 U2614.8/233_AMDIS_SPL NA NA 2613.8 2614.8/233 AMDIS Splitless U2669.0/204 U2669.0/204_AMDIS_SPL NA NA 2669.3 2669.0/204 AMDIS Splitless U2701/361 U2701/361_AMDIS_SPL NA NA 2699.7 2701/361 AMDIS Splitless U2708.1/406 U2708.1/406_AMDIS_SPL NA NA 2705.4 2708.1/406 AMDIS Splitless U2723/361 U2723/361_AMDIS_SPL NA NA 2720.9 2723/361 AMDIS Splitless U2750/494/a U2750/494_TL_S60 NA NA 2750/494 TL S60 U2750/494/b U2750/494_TL_SPL NA NA 2750/494 TL Splitless U2750/494/c U2750/494_TL_SPLFLAVOS NA NA 2750/494 TL SplitlessFLAVOS U2803.7/204 U2803.7/204(479)_AMDIS_SPL NA NA 2799.4 2803.7/204(479) AMDIS Splitless U2829.4/479 U2829.4/479_AMDIS_SPL NA NA 2825.4 2829.4/479 AMDIS Splitless U2834.9/425 U2834.9/425_AMDIS_SPL NA NA 2834.9 2834.9/425 AMDIS Splitless U2916.1/204/a U2916.1/204(Glycosyl-Ononitol)_AMDIS_S120 NA NA 2889.8 2916.1/204 AMDIS S120 U2916.1/204/b U2916.1/204(Glycosyl-Ononitol)_AMDIS_S60 NA NA 2886.6 2916.1/204 AMDIS S60 U2916.1/204/c U2916.1/204(Glycosyl-Ononitol)_TL_S120 NA NA 2916.1/204 TL S120 U2916.1/204/d U2916.1/204(Glycosyl-Ononitol)_TL_S60 NA NA 2916.1/204 TL S60 U2916.1/204/e U2916.1/204(Glycosyl-Ononitol)_TL_SPLspe NA NA 2916.1/204 TL Splitlessspe U2916.1/204/f U2916.1/204_AMDIS_SPL NA NA 2914 2916.1/204 AMDIS Splitless U2932.3/204 U2932.3/204(479)_AMDIS_SPL NA NA 2928 2932.3/204(479) AMDIS Splitless U2954.9/204 U2954.9/204_AMDIS_SPL NA NA 2953.8 2954.9/204 AMDIS Splitless U2974.4/204 U2974.4/204(479)_AMDIS_SPL NA NA 2972.3 2974.4/204(479) AMDIS Splitless U3025.8/204 U3025.8/204(Galactinol)_AMDIS_SPL NA NA 3022.1 3025.8/204 AMDIS Splitless U3054.3/204 U3054.3/204_AMDIS_SPL NA NA 3050.5 3054.3/204 AMDIS Splitless U3363.3/296 U3363.3/296(sterol)_AMDIS_SPL NA NA 3362.5 3363.3/296 AMDIS Splitless U3442.3/361 U3442.3/361_AMDIS_SPL NA NA 3439.2 3442.3/361 AMDIS Splitless U3471.6/361 U3471.6/361_AMDIS_SPL NA NA 3468.9 3471.6/361 AMDIS Splitless U3477.2/361 U3477.2/361_AMDIS_SPL NA NA 3481.1 3477.2/361 AMDIS Splitless U3725.9/203 U3725.9/203(acetyloleanoic acid)_AMDIS_SPL NA NA 3727.9 3725.9/203 AMDIS Splitless U3898.1/204 U3898.1/204_AMDIS_SPL NA NA 4016.3 3898.1/204 AMDIS Splitless U4859.9/361 U4859.9/361_AMDIS_SPL NA NA 4898.8 4859.9/361 AMDIS Splitless Urea Urea$2tms_TL_SPL 1176 C00086 1242.9/189 TL Splitless Uric acid Urate_TL_SPL 1175 C00366 2096.8/441 TL Splitless Xanthine Xanthine_TL_SPLFLAVOS 1188 C00385 2013.9/353 TL SplitlessFLAVOS Xylitol Xylitol_TL_SPL 6912 C00379 1713.2/319 TL Splitless METABOLITES_END #END