{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST003064","ANALYSIS_ID":"AN005020","VERSION":"1","CREATED_ON":"January 31, 2024, 1:10 pm"},

"PROJECT":{"PROJECT_TITLE":"Metabolic responses of Amaranthus caudatus roots and leaves to zinc stress","PROJECT_TYPE":"GCMS-based untargeted and targeted analysis","PROJECT_SUMMARY":"During the last decades pollution with heavy metals became an important stress factor. Plants are characterized by significant biochemical plasticity and can adjust their metabolism to ensure survival under changing environmental conditions. In the most straightforward way these metabolic shifts can be addressed by the untargeted mass spectrometry-based metabolomics approach. However, so far this methodology was only minimally employed in studies of Zn-induced metabolic shifts in plants. Moreover, the genus Amaranthus is still not addressed in this respect. Therefore, here we propose, to the best of our knowledge, the first gas chromatography-mass spectrometry (GC-MS)-based metabolomics study of Zn2+-induced stress responses in Amaranthus caudatus plants. The GC-MS-based study was performed with root and leaf aqueous methanolic extracts after their lyophylization and sequential derivatization with methoxylamine hydrochloride and N-trimethylsilyl-N-methyl trifluoroacetamide. Thereby, 419 derivatives were detected, of which 144 could be putatively annotated. The metabolic shifts in seven-week old A.caudatus plants in response to a seven-day treatment with 300 µmol/L ZnSO4·7H2O in nutrient solution were organ-specific and more pronounced in roots. The most of the responsive metabolites were up-regulated and dominated with sugars and sugar acids. These effects could be attributed to the involvement of these metabolites in osmoregulation, ROS scavenging and complexation of Zn2+ ions. Galactose was the most Zn2+-responsive root sugar that indicated its possible role in the binding of Zn2+ ions to the root cell walls. A 59-fold up-regulation of gluconic acid in roots clearly indicated its involvement in chelation of Zn2+. A high Zn2+–induced up-regulation of salicylic acid in roots and shoots suggested a key role of this hormone in the activation of Zn2+ stress tolerance mechanisms. Thus, our study provides the first insight in the general trends in Zn-induced biochemical rearrangements and main adaptive metabolic shifts in A. caudatus plants.","INSTITUTE":"K.A. Timiryazev Institute of Plant Physiology RAS","LABORATORY":"Laboratory of Analytical Biochemistry and Biotechnology","LAST_NAME":"Frolov","FIRST_NAME":"Andrej","ADDRESS":"Botanicheskaya st. 35., Moskow, 127276, Russian Federation","EMAIL":"frolov@ifr.moscow","PHONE":"+79046097095","FUNDING_SOURCE":"Russian Scientific Foundation (grant # 21-74-30003), Ministry of Science and Higher Education of the Russian Federation (theme # 122042700043-9)"},

"STUDY":{"STUDY_TITLE":"Metabolic responses of Amaranthus caudatus roots and leaves to zinc stress","STUDY_TYPE":"GCMS-based untargeted and targeted analysis","STUDY_SUMMARY":"During the last decades pollution with heavy metals became an important stress factor. Plants are characterized by significant biochemical plasticity and can adjust their metabolism to ensure survival under changing environmental conditions. In the most straightforward way these metabolic shifts can be addressed by the untargeted mass spectrometry-based metabolomics approach. However, so far this methodology was only minimally employed in studies of Zn-induced metabolic shifts in plants. Moreover, the genus Amaranthus is still not addressed in this respect. Therefore, here we propose, to the best of our knowledge, the first gas chromatography-mass spectrometry (GC-MS)-based metabolomics study of Zn2+-induced stress responses in Amaranthus caudatus plants. The GC-MS-based study was performed with root and leaf aqueous methanolic extracts after their lyophylization and sequential derivatization with methoxylamine hydrochloride and N-trimethylsilyl-N-methyl trifluoroacetamide. Thereby, 419 derivatives were detected, of which 144 could be putatively annotated. The metabolic shifts in seven-week old A.caudatus plants in response to a seven-day treatment with 300 µmol/L ZnSO4·7H2O in nutrient solution were organ-specific and more pronounced in roots. The most of the responsive metabolites were up-regulated and dominated with sugars and sugar acids. These effects could be attributed to the involvement of these metabolites in osmoregulation, ROS scavenging and complexation of Zn2+ ions. Galactose was the most Zn2+-responsive root sugar that indicated its possible role in the binding of Zn2+ ions to the root cell walls. A 59-fold up-regulation of gluconic acid in roots clearly indicated its involvement in chelation of Zn2+. A high Zn2+–induced up-regulation of salicylic acid in roots and shoots suggested a key role of this hormone in the activation of Zn2+ stress tolerance mechanisms. Thus, our study provides the first insight in the general trends in Zn-induced biochemical rearrangements and main adaptive metabolic shifts in A. caudatus plants.","INSTITUTE":"K.A. Timiryazev Institute of Plant Physiology RAS, Moscow, Russia","LABORATORY":"Laboratory of Analytical Biochemistry and Biotechnology","LAST_NAME":"Frolov","FIRST_NAME":"Andrej","ADDRESS":"Botanicheskaya st. 35., Moskow, 127276, Russian Federation","EMAIL":"frolov@ifr.moscow","PHONE":"+79046097095"},

"SUBJECT":{"SUBJECT_TYPE":"Plant","SUBJECT_SPECIES":"Amaranthus caudatus L.","TAXONOMY_ID":"3567","GENDER":"Not applicable"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"LY_cont_1",
"Factors":{"Plant_organs":"Young_leaves","Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"LY_cont_1.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"LY_cont_2",
"Factors":{"Plant_organs":"Young_leaves","Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"LY_cont_2.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"LY_cont_3",
"Factors":{"Plant_organs":"Young_leaves","Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"LY_cont_3.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"LY_Zn_1",
"Factors":{"Plant_organs":"Young_leaves","Treatment":"Zn"},
"Additional sample data":{"RAW_FILE_NAME":"LY_Zn_1.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"LY_Zn_2",
"Factors":{"Plant_organs":"Young_leaves","Treatment":"Zn"},
"Additional sample data":{"RAW_FILE_NAME":"LY_Zn_2.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"LY_Zn_3",
"Factors":{"Plant_organs":"Young_leaves","Treatment":"Zn"},
"Additional sample data":{"RAW_FILE_NAME":"LY_Zn_3.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"LM_cont_1",
"Factors":{"Plant_organs":"Mature_leaves","Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"LM_cont_1.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"LM_cont_2",
"Factors":{"Plant_organs":"Mature_leaves","Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"LM_cont_2.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"LM_cont_3",
"Factors":{"Plant_organs":"Mature_leaves","Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"LM_cont_3.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"LM_Zn_1",
"Factors":{"Plant_organs":"Mature_leaves","Treatment":"Zn"},
"Additional sample data":{"RAW_FILE_NAME":"LM_Zn_1.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"LM_Zn_2",
"Factors":{"Plant_organs":"Mature_leaves","Treatment":"Zn"},
"Additional sample data":{"RAW_FILE_NAME":"LM_Zn_2.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"LM_Zn_3",
"Factors":{"Plant_organs":"Mature_leaves","Treatment":"Zn"},
"Additional sample data":{"RAW_FILE_NAME":"LM_Zn_3.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"R_cont_1",
"Factors":{"Plant_organs":"Roots","Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"R_cont_1.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"R_cont_2",
"Factors":{"Plant_organs":"Roots","Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"R_cont_2.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"R_cont_3",
"Factors":{"Plant_organs":"Roots","Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"R_cont_3.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"R_Zn_1",
"Factors":{"Plant_organs":"Roots","Treatment":"Zn"},
"Additional sample data":{"RAW_FILE_NAME":"R_Zn_1.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"R_Zn_2",
"Factors":{"Plant_organs":"Roots","Treatment":"Zn"},
"Additional sample data":{"RAW_FILE_NAME":"R_Zn_2.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"R_Zn_3",
"Factors":{"Plant_organs":"Roots","Treatment":"Zn"},
"Additional sample data":{"RAW_FILE_NAME":"R_Zn_3.CDF"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Amaranthus caudatus L., variety Karwa dauta plants were used in the study. After two weeks culturing in the hydroponic system (nutrient solution (in mmol/L) was as follows: Ca(NO3)2·4H2O - 3.81; KNO3 - 6.44; MgSO4·7H2O - 0.81; KH2PO4 - 1.83; NH4NO3 - 0.87; Fe-EDTA - 0.09; H3BO3 - 0.047; MnSO4·5H2O - 0.007; ZnSO4·7H2O - 0.0007; CuSO4·5H2O - 0.0008; (NH4)2MoO4 - 0.0005), the vessels with six-week-old plants (experimental group) were subjected to Zn2+ stress for one week which was accomplished by supplementation of 300 µmol/L ZnSO4·7H2O in the nutrient solution. Control plants remained untreated. Roots, young and mature leaves of seven-week-old Zn-treated and control plants were collected separately. Approximately 10 and 20 mg of ground dry leaf and root material, respectively, were extracted with 1 mL methanol. After vortexing (3000 g, 30 s) and centrifugation (12000 g, 4 °C, 10 min) of the suspensions, the resulted supernatants were collected. The plant material residues were additionally supplemented with 0.1 mL of deionized water. After a following vortex and centrifugation cycle, the obtained supernatants were combined with the first portions. The total extract volume was 1090 μL. Aliquots (30 μL) of the resulted aq. methanolic extracts were freeze-dried under reduced pressure with Labconco CentriVap centrifugal concentrator. The residues were sequentially derivatized with methoxyamine hydrochloride in pyridine, and N-methyl-N-(trimethylsilyl) trifluoroacetamide (MSTFA) according to the established procedure (Leonova et al., 2020, http://dx.doi.org/10.3390/ijms21020567)","SAMPLE_TYPE":"Plant leaves and roots"},

"TREATMENT":{"TREATMENT_SUMMARY":"Amaranthus caudatus L., variety Karwa dauta plants were used in the study. After two weeks culturing in the hydroponic system (nutrient solution (in mmol/L) was as follows: Ca(NO3)2·4H2O - 3.81; KNO3 - 6.44; MgSO4·7H2O - 0.81; KH2PO4 - 1.83; NH4NO3 - 0.87; Fe-EDTA - 0.09; H3BO3 - 0.047; MnSO4·5H2O - 0.007; ZnSO4·7H2O - 0.0007; CuSO4·5H2O - 0.0008; (NH4)2MoO4 - 0.0005), the vessels with six-week-old plants (experimental group) were subjected to Zn2+ stress for one week which was accomplished by supplementation of 300 µmol/L ZnSO4·7H2O in the nutrient solution. Control plants remained untreated. Roots, young and mature leaves of seven-week-old Zn-treated and control plants were collected separately.","TREATMENT_PROTOCOL_COMMENTS":"6 sample groups: LY_cont - young leaves of control plants; LY_Zn - young leaves of Zn-treated plants; LM_cont - mature leaves of control plants; LM_Zn - mature leaves of Zn-treated plants; R_cont - roots of control plants; R_Zn - roots of Zn-treated plants.","TREATMENT":"Heavy metal stress","TREATMENT_COMPOUND":"ZnSO4·7H2O","TREATMENT_ROUTE":"supplementation in the nutrient solution","TREATMENT_DOSE":"300 µmol/L","TREATMENT_DOSEDURATION":"1 week","PLANT_PLOT_DESIGN":"total 27 plants in nine vessels","PLANT_LIGHT_PERIOD":"16 : 8 day/night regimen","PLANT_HUMIDITY":"70-75% relative humidity","PLANT_TEMP":"day/night temperatures of 24/18° C","PLANT_WATERING_REGIME":"plant were culturing in the hydroponic system","PLANT_NUTRITIONAL_REGIME":"nutrient solution in mmol/L as follows: Ca(NO3)2·4H2O - 3.81; KNO3 - 6.44; MgSO4·7H2O - 0.81; KH2PO4 - 1.83; NH4NO3 - 0.87; Fe-EDTA - 0.09; H3BO3 - 0.047; MnSO4·5H2O - 0.007; ZnSO4·7H2O - 0.0007; CuSO4·5H2O - 0.0008; (NH4)2MoO4 - 0.0005","PLANT_GROWTH_STAGE":"vegetative stage"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Approximately 10 and 20 mg of ground dry leaf and root material, respectively, were extracted with 1 mL methanol. After vortexing (3000 g, 30 s) and centrifugation (12000 g, 4 °C, 10 min) of the suspensions, the resulted supernatants were collected. The plant material residues were additionally supplemented with 0.1 mL of deionized water. After a following vortex and centrifugation cycle, the obtained supernatants were combined with the first portions. The total extract volume was 1090 μL. Aliquots (30 μL) of the resulted aq. methanolic extracts were freeze-dried under reduced pressure with Labconco CentriVap centrifugal concentrator. The residues were sequentially derivatized with methoxyamine hydrochloride in pyridine, and N-methyl-N-(trimethylsilyl) trifluoroacetamide (MSTFA) according to the established procedure (Leonova et al., 2020, http://dx.doi.org/10.3390/ijms21020567).","PROCESSING_STORAGE_CONDITIONS":"4℃","EXTRACT_STORAGE":"-20℃"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"The samples (1μL) were injected with CTC GC PAL Liquid Injector (Shimadzu Deutschland GmbH, Duisburg, Germany) into GC2010 gas chromatograph coupled online to a quadrupole mass selective detector Shimadzu GCMS QP201 operating under the instrumental settings summarized in PR2.pdf","CHROMATOGRAPHY_TYPE":"GC","INSTRUMENT_NAME":"Shimadzu GC-2010","COLUMN_NAME":"Phenomenex ZB-5MS (30 m × 0.25 mm, 0.25 μm)","SOLVENT_A":"-","SOLVENT_B":"-","SOLVENT_C":"-","FLOW_GRADIENT":"-","FLOW_RATE":"1 mL/min","COLUMN_TEMPERATURE":"1 min at 40°C, ramp 15°C/min to 70°C, 1 min at 70°C, ramp 6°C/min to 320°C, 12 min at 320°C","INJECTION_TEMPERATURE":"250","SAMPLE_INJECTION":"1μm","ANALYTICAL_TIME":"5.5-55 min"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS"},

"MS":{"INSTRUMENT_NAME":"Shimadzu QP2010 Plus","INSTRUMENT_TYPE":"Single quadrupole","MS_TYPE":"EI","ION_MODE":"POSITIVE","MS_COMMENTS":"Untargeted GC-MS analysis The samples (1μL) were injected with CTC GC PAL Liquid Injector (Shimadzu Deutschland GmbH, Duisburg, Germany) into GC2010 gas chromatograph coupled online to a quadrupole mass selective detector Shimadzu GCMS QP201 operating under the settings summarized in PR2.pdf. The quality of the acquired chromatograms was assessed by verification of the baseline regularity, background MS noise, the symmetry, width and height of chromatographic peaks. The chromatograms were processed by AMDIS software (www.amdis.net/) to accomplish deconvolution of mass spectra, peak picking, calculation of Kovach retention indices (RI) and annotation of analytes. The further analysis relied on the untargeted approach, i.e. unbiased TIC-based identification of all signals with the signal to noise ratio (S/N) ≥ 3 and relative quantification via direct comparison of individual analyte abundances, derived as integral areas of corresponding peaks in extracted ion chromatograms built for characteristic signals (XIC, m/z ± 0.5 Da) in EI mass spectra. For this, the trimethylsilyl (TMS) and methyl oxime (MEOX)-TMS derivatives underlying all detected individual chromatographic peaks were annotated by retention indexes (calculated by retention time of C8–C20 alkanes, and EI-MS data - the results of spectral similarity search against available EI-MS spectral libraries such as NIST (https://webbook.nist.gov/chemistry/), GMD (http://gmd.mpimp-golm.mpg.de/), HMDB (https://hmdb.ca/), RIKEN Center for Sustainable Resource Science (http://prime.psc.riken.jp/Metabolomics Software/MS-DIAL/) and in-house spectral library. The quantitation results (i.e. integrated peak areas detected in each sample) were organized into a digital matrix, normalized to the dry weights of the samples, filtered to exclude the features not detected in ≥ 20% of the samples, and processed by statistical methods using the Metaboanalyst 5.0 (https://www.metaboanalyst.ca/).","ION_SOURCE_TEMPERATURE":"240","IONIZATION":"EI","IONIZATION_ENERGY":"70eV"},

"MS_METABOLITE_DATA":{
"Units":"peak areas",

"Data":[{"Metabolite":"RI1011_258_Unknown","LY_cont_1":"","LY_cont_2":"19445","LY_cont_3":"","LY_Zn_1":"15736","LY_Zn_2":"","LY_Zn_3":"","LM_cont_1":"135247","LM_cont_2":"","LM_cont_3":"","LM_Zn_1":"36219","LM_Zn_2":"","LM_Zn_3":"","R_cont_1":"3363","R_cont_2":"","R_cont_3":"","R_Zn_1":"26446","R_Zn_2":"","R_Zn_3":""},{"Metabolite":"Carbodiimide_2TMS","LY_cont_1":"60930","LY_cont_2":"51745","LY_cont_3":"46602","LY_Zn_1":"90096","LY_Zn_2":"60336","LY_Zn_3":"109101","LM_cont_1":"26706","LM_cont_2":"33667","LM_cont_3":"25851","LM_Zn_1":"39493","LM_Zn_2":"59766","LM_Zn_3":"50049","R_cont_1":"12489","R_cont_2":"11189","R_cont_3":"11463","R_Zn_1":"11593","R_Zn_2":"14263","R_Zn_3":"12691"},{"Metabolite":"RI1015_126_Unknown","LY_cont_1":"132144","LY_cont_2":"16252","LY_cont_3":"785398","LY_Zn_1":"47252","LY_Zn_2":"73822","LY_Zn_3":"37918","LM_cont_1":"21853","LM_cont_2":"155247","LM_cont_3":"22125","LM_Zn_1":"24182","LM_Zn_2":"41366","LM_Zn_3":"76485","R_cont_1":"21860","R_cont_2":"17054","R_cont_3":"37939","R_Zn_1":"42461","R_Zn_2":"27278","R_Zn_3":"27061"},{"Metabolite":"RI1018_117_Unknown","LY_cont_1":"","LY_cont_2":"","LY_cont_3":"23831","LY_Zn_1":"1938","LY_Zn_2":"127960","LY_Zn_3":"11947","LM_cont_1":"22977","LM_cont_2":"25876","LM_cont_3":"20549","LM_Zn_1":"8188","LM_Zn_2":"","LM_Zn_3":"63670","R_cont_1":"5150","R_cont_2":"10999","R_cont_3":"10190","R_Zn_1":"17143","R_Zn_2":"5803","R_Zn_3":"3160"},{"Metabolite":"Boric acid_3TMS","LY_cont_1":"","LY_cont_2":"","LY_cont_3":"","LY_Zn_1":"","LY_Zn_2":"102669","LY_Zn_3":"","LM_cont_1":"72083","LM_cont_2":"138884","LM_cont_3":"","LM_Zn_1":"","LM_Zn_2":"17502","LM_Zn_3":"407828","R_cont_1":"","R_cont_2":"","R_cont_3":"","R_Zn_1":"530176","R_Zn_2":"499629","R_Zn_3":""},{"Metabolite":"Glycine_1TMS","LY_cont_1":"","LY_cont_2":"36801","LY_cont_3":"","LY_Zn_1":"69748","LY_Zn_2":"","LY_Zn_3":"711596","LM_cont_1":"36380","LM_cont_2":"271739","LM_cont_3":"164628","LM_Zn_1":"212500","LM_Zn_2":"575998","LM_Zn_3":"168345","R_cont_1":"98356","R_cont_2":"58988","R_cont_3":"33887","R_Zn_1":"86862","R_Zn_2":"128227","R_Zn_3":"132835"},{"Metabolite":"RI1029_132_Unknown","LY_cont_1":"","LY_cont_2":"","LY_cont_3":"","LY_Zn_1":"","LY_Zn_2":"","LY_Zn_3":"490704","LM_cont_1":"","LM_cont_2":"","LM_cont_3":"","LM_Zn_1":"","LM_Zn_2":"366596","LM_Zn_3":"","R_cont_1":"","R_cont_2":"","R_cont_3":"","R_Zn_1":"","R_Zn_2":"21948","R_Zn_3":"26906"},{"Metabolite":"RI1033_184_Unknown","LY_cont_1":"26160","LY_cont_2":"","LY_cont_3":"","LY_Zn_1":"","LY_Zn_2":"16721","LY_Zn_3":"9734","LM_cont_1":"67265","LM_cont_2":"6468","LM_cont_3":"","LM_Zn_1":"34300","LM_Zn_2":"","LM_Zn_3":"25945","R_cont_1":"","R_cont_2":"","R_cont_3":"","R_Zn_1":"","R_Zn_2":"","R_Zn_3":""},{"Metabolite":"1,2-Propylene 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ID":""},{"Metabolite":"RI1205_146_Unknown","retention time, min":"9.96","alkane-based retention index":"1205.2","quantitated m/z":"146","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1211_102_Unknown","retention time, min":"10.11","alkane-based retention index":"1211.2","quantitated m/z":"102","PubChem ID":"","KEGG ID":""},{"Metabolite":"Malonic acid_2TMS","retention time, min":"10.11","alkane-based retention index":"1211.3","quantitated m/z":"233","PubChem ID":"867","KEGG ID":"C04025"},{"Metabolite":"RI1212_184_Unknown","retention time, min":"10.13","alkane-based retention index":"1212","quantitated m/z":"184","PubChem ID":"","KEGG ID":""},{"Metabolite":"Valine_2TMS","retention time, min":"10.26","alkane-based retention index":"1217.2","quantitated m/z":"144","PubChem ID":"6287","KEGG ID":"C00183"},{"Metabolite":"RI1223_191_Unknown","retention time, min":"10.42","alkane-based retention index":"1223.2","quantitated m/z":"191","PubChem ID":"","KEGG ID":""},{"Metabolite":"Ethanolamine_3TMS","retention time, min":"10.65","alkane-based retention index":"1232.1","quantitated m/z":"174","PubChem ID":"700","KEGG ID":"C00189"},{"Metabolite":"RI1242_116_Unknown","retention time, min":"10.9","alkane-based retention index":"1242.1","quantitated m/z":"116","PubChem ID":"","KEGG ID":""},{"Metabolite":"Urea_2TMS","retention time, min":"11.07","alkane-based retention index":"1248.9","quantitated m/z":"189","PubChem ID":"1176","KEGG ID":"C00086"},{"Metabolite":"RI1250_133_Unknown","retention time, min":"11.11","alkane-based retention index":"1250.1","quantitated m/z":"133","PubChem ID":"","KEGG ID":""},{"Metabolite":"Benzoic acid_1TMS","retention time, min":"11.19","alkane-based retention index":"1253.3","quantitated m/z":"179","PubChem ID":"243","KEGG ID":"C00180"},{"Metabolite":"RI1255_176_Unknown","retention time, min":"11.23","alkane-based retention index":"1254.7","quantitated m/z":"176","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1257_176_Unknown","retention time, min":"11.28","alkane-based retention index":"1257.4","quantitated m/z":"176","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1260_228_Unknown","retention time, min":"11.36","alkane-based retention index":"1259.8","quantitated m/z":"228","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1265_174_Amine","retention time, min":"11.5","alkane-based retention index":"1265.3","quantitated m/z":"174","PubChem ID":"","KEGG ID":""},{"Metabolite":"Octanoic acid_1TMS","retention time, min":"11.6","alkane-based retention index":"1269.1","quantitated m/z":"117","PubChem ID":"379","KEGG ID":"C06423"},{"Metabolite":"Leucine_2TMS","retention time, min":"11.67","alkane-based retention index":"1272","quantitated m/z":"158","PubChem ID":"6106","KEGG ID":"C00123"},{"Metabolite":"Phosphate_3TMS","retention time, min":"11.72","alkane-based retention index":"1273.7","quantitated m/z":"299","PubChem ID":"1061","KEGG ID":"C00009"},{"Metabolite":"Glycerol_3TMS","retention time, min":"11.79","alkane-based retention index":"1276.4","quantitated m/z":"205","PubChem ID":"753","KEGG ID":"C00116"},{"Metabolite":"RI1282_140_Unknown","retention time, min":"11.93","alkane-based retention index":"1281.7","quantitated m/z":"140","PubChem ID":"","KEGG ID":""},{"Metabolite":"Hydroxycarbamic_acid_3TMS","retention time, min":"12.13","alkane-based retention index":"1289.9","quantitated m/z":"132","PubChem ID":"16639161","KEGG ID":"-"},{"Metabolite":"Isoleucine_2TMS","retention time, min":"12.24","alkane-based retention index":"1294","quantitated m/z":"158","PubChem ID":"6306","KEGG ID":"C00407"},{"Metabolite":"Nicotinic acid_1TMS","retention time, min":"12.33","alkane-based retention index":"1296.9","quantitated m/z":"180","PubChem ID":"938","KEGG ID":"C00253"},{"Metabolite":"Proline_2TMS","retention time, min":"12.36","alkane-based retention index":"1299","quantitated m/z":"142","PubChem ID":"145742","KEGG ID":"C00148"},{"Metabolite":"Glycine_3TMS","retention time, min":"12.51","alkane-based retention index":"1304.3","quantitated m/z":"174","PubChem ID":"750","KEGG ID":"C00037"},{"Metabolite":"RI1306_140_Unknown","retention time, min":"12.54","alkane-based retention index":"1305.7","quantitated m/z":"140","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1312_280_Unknown","retention time, min":"12.71","alkane-based retention index":"1312.1","quantitated m/z":"280","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1314_105_Unknown","retention time, min":"12.76","alkane-based retention index":"1314.3","quantitated m/z":"105","PubChem ID":"","KEGG ID":""},{"Metabolite":"Succinic acid_2TMS","retention time, min":"12.82","alkane-based retention index":"1316.6","quantitated m/z":"247","PubChem ID":"1110","KEGG ID":"C00042"},{"Metabolite":"RI1319_283_Unknown","retention time, min":"12.9","alkane-based retention index":"1319.6","quantitated m/z":"283","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1324_220_Unknown","retention time, min":"13","alkane-based retention index":"1323.7","quantitated m/z":"220","PubChem ID":"","KEGG ID":""},{"Metabolite":"Glyceric acid_3TMS","retention time, min":"13.18","alkane-based retention index":"1330.4","quantitated m/z":"292","PubChem ID":"752","KEGG ID":"C00258"},{"Metabolite":"RI1331_184_unknown","retention time, min":"13.22","alkane-based retention index":"1331.9","quantitated m/z":"184","PubChem ID":"","KEGG ID":""},{"Metabolite":"Uracil_2TMS","retention time, min":"13.35","alkane-based retention index":"1337.1","quantitated m/z":"241","PubChem ID":"1174","KEGG ID":"C00106 "},{"Metabolite":"Itaconic acid_2TMS","retention time, min":"13.5","alkane-based retention index":"1342.9","quantitated m/z":"183","PubChem ID":"811","KEGG ID":"C00490"},{"Metabolite":"Methylmaleic acid_2TMS","retention time, min":"13.65","alkane-based retention index":"1348.9","quantitated m/z":"259","PubChem ID":"","KEGG ID":""},{"Metabolite":"Fumaric acid_2TMS","retention time, min":"13.74","alkane-based retention index":"1352.4","quantitated m/z":"245","PubChem ID":"444972","KEGG ID":"C00122"},{"Metabolite":"Alanine_3TMS","retention time, min":"13.86","alkane-based retention index":"1357","quantitated m/z":"188","PubChem ID":"5950","KEGG ID":"C00041"},{"Metabolite":"p-Aminobenzoic acid_2TMS","retention time, min":"13.9","alkane-based retention index":"1358.7","quantitated m/z":"281","PubChem ID":"978","KEGG ID":"C00568"},{"Metabolite":"RI1361_278_Unknown","retention time, min":"13.95","alkane-based retention index":"1360.7","quantitated m/z":"278","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1363_158_Unknown","retention time, min":"14","alkane-based retention index":"1362.5","quantitated m/z":"158","PubChem ID":"","KEGG ID":""},{"Metabolite":"1-Nitroso-3,5-dinitro-hexahydro-1,3,5-triazine","retention time, min":"14.09","alkane-based retention index":"1365.9","quantitated m/z":"132","PubChem ID":"535289","KEGG ID":"-"},{"Metabolite":"RI1367_133_Unknown","retention time, min":"14.12","alkane-based retention index":"1367.3","quantitated m/z":"133","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1370_117_Unknown","retention time, min":"14.19","alkane-based retention index":"1370","quantitated m/z":"117","PubChem ID":"","KEGG ID":""},{"Metabolite":"3,4-Dihydroxybutyric acid γ-lactone","retention time, min":"14.23","alkane-based retention index":"1371.4","quantitated m/z":"247","PubChem ID":"95652","KEGG ID":"-"},{"Metabolite":"RI1377_229_Unknown","retention time, min":"14.38","alkane-based retention index":"1377.3","quantitated m/z":"229","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1382_140_Unknown","retention time, min":"14.51","alkane-based retention index":"1382.3","quantitated m/z":"140","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1388_116_Unknown","retention time, min":"14.65","alkane-based retention index":"1387.7","quantitated m/z":"116","PubChem ID":"","KEGG ID":""},{"Metabolite":"Thymine_2TMS","retention time, min":"14.89","alkane-based retention index":"1397.2","quantitated m/z":"255","PubChem ID":"1135","KEGG ID":"C00178"},{"Metabolite":"RI1400_239_Unknown","retention time, min":"14.96","alkane-based retention index":"1399.8","quantitated m/z":"239","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1401_184_Carboxylic acid","retention time, min":"14.98","alkane-based retention index":"1400.9","quantitated m/z":"184","PubChem ID":"","KEGG ID":""},{"Metabolite":"Glutaric acid_2TMS","retention time, min":"15.11","alkane-based retention index":"1405.8","quantitated m/z":"160","PubChem ID":"743","KEGG ID":"C00489"},{"Metabolite":"3-Deoxytetronic acid (2,4-Dihydroxybutanoic acid)_3TMS","retention time, min":"15.25","alkane-based retention index":"1411.6","quantitated m/z":"103","PubChem ID":"192742","KEGG ID":"-"},{"Metabolite":"RI1415_160_Unknown","retention time, min":"15.35","alkane-based retention index":"1415.8","quantitated m/z":"160","PubChem ID":"","KEGG ID":""},{"Metabolite":"2-Deoxytetronic acid (3,4-Dihydroxybutanoic acid)_3TMS","retention time, min":"15.76","alkane-based retention index":"1432.1","quantitated m/z":"233","PubChem ID":"150929","KEGG ID":"-"},{"Metabolite":"RI1434_257_Unknown","retention time, min":"15.81","alkane-based retention index":"1434","quantitated m/z":"257","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1436_243_Unknown","retention time, min":"15.85","alkane-based retention index":"1435.7","quantitated m/z":"243","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1440_98_Unknown","retention time, min":"15.95","alkane-based retention index":"1439.8","quantitated m/z":"98","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1448_132_Unknown","retention time, min":"16.14","alkane-based retention index":"1447.5","quantitated m/z":"132","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1451_295_Unknown","retention time, min":"16.24","alkane-based retention index":"1451.2","quantitated m/z":"295","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1453_98_Unknown","retention time, min":"16.29","alkane-based retention index":"1453.5","quantitated m/z":"98","PubChem ID":"","KEGG ID":""},{"Metabolite":"Decanoic acid_1TMS","retention time, min":"16.39","alkane-based retention index":"1457.5","quantitated m/z":"117","PubChem ID":"2969","KEGG ID":"C01571"},{"Metabolite":"RI1461_185_Unknown","retention time, min":"16.47","alkane-based retention index":"1460.6","quantitated m/z":"185","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1461_255_Unknown","retention time, min":"16.49","alkane-based retention index":"1461.3","quantitated m/z":"255","PubChem ID":"","KEGG ID":""},{"Metabolite":"Citramalic acid_3TMS","retention time, min":"16.66","alkane-based retention index":"1468.2","quantitated m/z":"247","PubChem ID":"441696","KEGG ID":"C00815"},{"Metabolite":"RI1469_359_Unknown","retention time, min":"16.68","alkane-based retention index":"1469.2","quantitated m/z":"359","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1473_140_Unknown","retention time, min":"16.78","alkane-based retention index":"1473","quantitated m/z":"140","PubChem ID":"","KEGG ID":""},{"Metabolite":"Arabino-Hexos-2-ulose_4TMS","retention time, min":"16.88","alkane-based retention index":"1477.2","quantitated m/z":"234","PubChem ID":"159630","KEGG ID":"-"},{"Metabolite":"Malic acid_3TMS","retention time, min":"17.12","alkane-based retention index":"1486.9","quantitated m/z":"233","PubChem ID":"222656","KEGG ID":"C00149"},{"Metabolite":"Pyroglutamic acid_1TMS","retention time, min":"17.36","alkane-based retention index":"1496.4","quantitated m/z":"84","PubChem ID":"7405","KEGG ID":"C01879"},{"Metabolite":"RI1499_160_Unknown","retention time, min":"17.41","alkane-based retention index":"1498.6","quantitated m/z":"160","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1500_85_Unknown","retention time, min":"17.46","alkane-based retention index":"1500.6","quantitated m/z":"85","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1502_280_Unknown","retention time, min":"17.49","alkane-based retention index":"1501.8","quantitated m/z":"280","PubChem ID":"","KEGG ID":""},{"Metabolite":"N-acetyl-serine_2TMS","retention time, min":"17.52","alkane-based retention index":"1503.1","quantitated m/z":"116","PubChem ID":"65249","KEGG ID":"-"},{"Metabolite":"Salicylic acid_2TMS","retention time, min":"17.55","alkane-based retention index":"1504.2","quantitated m/z":"267","PubChem ID":"338","KEGG ID":"C00805"},{"Metabolite":"Adipic acid_2TMS","retention time, min":"17.57","alkane-based retention index":"1504.9","quantitated m/z":"111","PubChem ID":"196","KEGG ID":"C06104"},{"Metabolite":"Pyroglutamic acid_2TMS","retention time, min":"17.83","alkane-based retention index":"1516","quantitated m/z":"156","PubChem ID":"7405","KEGG ID":"C01879"},{"Metabolite":"RI1519_241_Unknown","retention time, min":"17.91","alkane-based retention index":"1519.3","quantitated m/z":"241","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1523_132_Unknown","retention time, min":"18.01","alkane-based retention index":"1523.6","quantitated m/z":"132","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1526_174_Unknown","retention time, min":"18.07","alkane-based retention index":"1525.9","quantitated m/z":"174","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1528_217_Unknown","retention time, min":"18.13","alkane-based retention index":"1528.7","quantitated m/z":"217","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1530_199_Unknown","retention time, min":"18.15","alkane-based retention index":"1529.5","quantitated m/z":"199","PubChem ID":"","KEGG ID":""},{"Metabolite":"5-Methylcytosine_2TMS","retention time, min":"18.26","alkane-based retention index":"1534","quantitated m/z":"254","PubChem ID":"65040","KEGG ID":"C02376"},{"Metabolite":"RI1537_447_Uracil derivative","retention time, min":"18.32","alkane-based retention index":"1536.7","quantitated m/z":"447","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1538_132_Unknown","retention time, min":"18.37","alkane-based retention index":"1538.7","quantitated m/z":"132","PubChem ID":"","KEGG ID":""},{"Metabolite":"Erythronic acid_4TMS","retention time, min":"18.42","alkane-based retention index":"1540.9","quantitated m/z":"292","PubChem ID":"2781043","KEGG ID":"C21593"},{"Metabolite":"RI1543_188_Unknown","retention time, min":"18.47","alkane-based retention index":"1542.9","quantitated m/z":"188","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1549_219_Unknown","retention time, min":"18.62","alkane-based retention index":"1549.1","quantitated m/z":"219","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1554_188_Unknown","retention time, min":"18.74","alkane-based retention index":"1554","quantitated m/z":"188","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1555_140_Unknown","retention time, min":"18.77","alkane-based retention index":"1555.3","quantitated m/z":"140","PubChem ID":"","KEGG ID":""},{"Metabolite":"Threonic acid_4TMS","retention time, min":"18.84","alkane-based retention index":"1558.5","quantitated m/z":"292","PubChem ID":"5460407","KEGG ID":"C01620"},{"Metabolite":"RI1559_241_Unknown","retention time, min":"18.87","alkane-based retention index":"1559.6","quantitated m/z":"241","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1567_132_Cinnamaldehyde","retention time, min":"19.06","alkane-based retention index":"1567.4","quantitated m/z":"132","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1572_117_Unknown","retention time, min":"19.17","alkane-based retention index":"1572.3","quantitated m/z":"117","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1573_110_Unknown","retention time, min":"19.18","alkane-based retention index":"1572.5","quantitated m/z":"110","PubChem ID":"","KEGG ID":""},{"Metabolite":"α-Hydroxyglutaric acid_3TMS","retention time, min":"19.21","alkane-based retention index":"1573.8","quantitated m/z":"247","PubChem ID":"439939","KEGG ID":"C03196"},{"Metabolite":"Proline [+CO2]_2TMS","retention time, min":"19.3","alkane-based retention index":"1577.6","quantitated m/z":"142","PubChem ID":"145742","KEGG ID":"C00148"},{"Metabolite":"RI1583_167_Unknown","retention time, min":"19.42","alkane-based retention index":"1582.7","quantitated m/z":"167","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1592_262_Unknown","retention time, min":"19.64","alkane-based retention index":"1591.9","quantitated m/z":"262","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1596_342_Unknown","retention time, min":"19.73","alkane-based retention index":"1595.9","quantitated m/z":"342","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1597_353_Unknown","retention time, min":"19.75","alkane-based retention index":"1596.6","quantitated m/z":"353","PubChem ID":"","KEGG ID":""},{"Metabolite":"3-Hydroxy-3-methylglutaric acid_3TMS","retention time, min":"19.81","alkane-based retention index":"1598.9","quantitated m/z":"247","PubChem ID":"1662","KEGG ID":"C03761"},{"Metabolite":"Pimelic acid_2TMS","retention time, min":"19.88","alkane-based retention index":"1601.9","quantitated m/z":"155","PubChem ID":"385","KEGG ID":"C02656"},{"Metabolite":"RI1602_248_Unknown","retention time, min":"19.88","alkane-based retention index":"1601.9","quantitated m/z":"248","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1613_144_Unknown","retention time, min":"20.12","alkane-based retention index":"1612.7","quantitated m/z":"144","PubChem ID":"","KEGG ID":""},{"Metabolite":"Arabinonic acid-1,4-lactone_3TMS","retention time, min":"20.34","alkane-based retention index":"1622.2","quantitated m/z":"217","PubChem ID":"17723","KEGG ID":"-"},{"Metabolite":"p-Hydroxybenzoic acid_2TMS","retention time, min":"20.37","alkane-based retention index":"1623.8","quantitated m/z":"267","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1626_202_Unknown","retention time, min":"20.41","alkane-based retention index":"1625.5","quantitated m/z":"202","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1629_246_Unknown","retention time, min":"20.49","alkane-based retention index":"1629.1","quantitated m/z":"246","PubChem ID":"","KEGG ID":""},{"Metabolite":"Xylonic acid-1,4-lactone_3TMS","retention time, min":"20.5","alkane-based retention index":"1629.5","quantitated m/z":"117","PubChem ID":"439799","KEGG ID":"C02753"},{"Metabolite":"RI1636_132_Unknown","retention time, min":"20.66","alkane-based retention index":"1636.4","quantitated m/z":"132","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1643_226_Unknown","retention time, min":"20.82","alkane-based retention index":"1643.3","quantitated m/z":"226","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1646_355_Unknown","retention time, min":"20.88","alkane-based retention index":"1645.9","quantitated m/z":"355","PubChem ID":"","KEGG ID":""},{"Metabolite":"Ribonic acid-14-lactone_3TMS","retention time, min":"20.88","alkane-based retention index":"1645.9","quantitated m/z":"117","PubChem ID":"111064","KEGG ID":"C02674"},{"Metabolite":"RI1646_245_Unknown","retention time, min":"20.88","alkane-based retention index":"1646","quantitated m/z":"245","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1650_202_Indol-derivate","retention time, min":"20.97","alkane-based retention index":"1649.9","quantitated m/z":"202","PubChem ID":"","KEGG ID":""},{"Metabolite":"Dodecanoic acid_1TMS","retention time, min":"20.99","alkane-based retention index":"1651","quantitated m/z":"257","PubChem ID":"3893","KEGG ID":"C02679"},{"Metabolite":"RI1656_217_Carbohydrate","retention time, min":"21.1","alkane-based retention index":"1656","quantitated m/z":"217","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1657_202_Indol-derivate","retention time, min":"21.13","alkane-based retention index":"1656.9","quantitated m/z":"202","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1666_140_Unknown","retention time, min":"21.34","alkane-based retention index":"1666.3","quantitated m/z":"140","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1673_217_Carbohydrate","retention time, min":"21.49","alkane-based retention index":"1673.1","quantitated m/z":"217","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1678_141_Unknown","retention time, min":"21.62","alkane-based retention index":"1678.6","quantitated m/z":"141","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1688_132_Unknown","retention time, min":"21.84","alkane-based retention index":"1688.4","quantitated m/z":"132","PubChem ID":"","KEGG ID":""},{"Metabolite":"Xylitol_5TMS","retention time, min":"21.93","alkane-based retention index":"1692.5","quantitated m/z":"307","PubChem ID":"6912","KEGG ID":"C00379"},{"Metabolite":"RI1696_217_Carbohydrate","retention time, min":"22.02","alkane-based retention index":"1696.2","quantitated m/z":"217","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1703_157_Unknown","retention time, min":"22.18","alkane-based retention index":"1703.4","quantitated m/z":"157","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1707_132_Unknown","retention time, min":"22.27","alkane-based retention index":"1707.7","quantitated m/z":"132","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1716_217_С5-Sugar alcochol","retention time, min":"22.45","alkane-based retention index":"1716.1","quantitated m/z":"217","PubChem ID":"","KEGG ID":""},{"Metabolite":"Ribitol_5TMS","retention time, min":"22.55","alkane-based retention index":"1720.7","quantitated m/z":"217","PubChem ID":"6912","KEGG ID":"C00474"},{"Metabolite":"Glycerol-2-phosphate_4TMS","retention time, min":"22.57","alkane-based retention index":"1721.2","quantitated m/z":"299","PubChem ID":"2526","KEGG ID":"C02979"},{"Metabolite":"RI1725_208_Unknown","retention time, min":"22.66","alkane-based retention index":"1725.4","quantitated m/z":"208","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1726_357_Unknown","retention time, min":"22.68","alkane-based retention index":"1726.4","quantitated m/z":"357","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1730_Lyxonic acid-1,4-lactone or Arabinonic acid γ-lactone_3TMS","retention time, min":"22.75","alkane-based retention index":"1729.7","quantitated m/z":"217","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1731_215_Unknown","retention time, min":"22.79","alkane-based retention index":"1731.4","quantitated m/z":"215","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1733_186_Unknown","retention time, min":"22.82","alkane-based retention index":"1733","quantitated m/z":"186","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1735_217_Carbohydrate","retention time, min":"22.87","alkane-based retention index":"1735.5","quantitated m/z":"217","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1743_140_Unknown","retention time, min":"23.05","alkane-based retention index":"1743.4","quantitated m/z":"140","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1744_215_Unknown","retention time, min":"23.06","alkane-based retention index":"1744.1","quantitated m/z":"215","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1745_233_Unknown","retention time, min":"23.08","alkane-based retention index":"1744.9","quantitated m/z":"233","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1747_333_Sugar-derived acid","retention time, min":"23.13","alkane-based retention index":"1747.1","quantitated m/z":"333","PubChem ID":"","KEGG ID":""},{"Metabolite":"Aconitic acid_3TMS","retention time, min":"23.13","alkane-based retention index":"1747.5","quantitated m/z":"229","PubChem ID":"643757","KEGG ID":"C00417"},{"Metabolite":"Arabinose_1_1MEOX4TMS","retention time, min":"23.3","alkane-based retention index":"1755","quantitated m/z":"307","PubChem ID":"439195","KEGG ID":"C00259"},{"Metabolite":"Glycerol-3-phosphate_4TMS","retention time, min":"23.38","alkane-based retention index":"1758.8","quantitated m/z":"299","PubChem ID":"439162","KEGG ID":"C00093"},{"Metabolite":"Arabinose_2_1MEOX4TMS","retention time, min":"23.38","alkane-based retention index":"1758.9","quantitated m/z":"307","PubChem ID":"439195","KEGG ID":"C00259"},{"Metabolite":"RI1764_217_C5-Carbohydrate","retention time, min":"23.5","alkane-based retention index":"1764.5","quantitated m/z":"217","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1767_332_Unknown","retention time, min":"23.56","alkane-based retention index":"1767","quantitated m/z":"332","PubChem ID":"","KEGG ID":""},{"Metabolite":"Arabinonic acid_5TMS","retention time, min":"23.59","alkane-based retention index":"1768.4","quantitated m/z":"292","PubChem ID":"122045","KEGG ID":"C00878"},{"Metabolite":"RI1776_292_C5-Sugar-derived acid","retention time, min":"23.75","alkane-based retention index":"1776","quantitated m/z":"292","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1778_253_Unknown","retention time, min":"23.77","alkane-based retention index":"1776.7","quantitated m/z":"253","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1781_290_Unknown","retention time, min":"23.86","alkane-based retention index":"1780.9","quantitated m/z":"290","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1782_217_C5-Carbohydrate","retention time, min":"23.89","alkane-based retention index":"1782.4","quantitated m/z":"217","PubChem ID":"","KEGG ID":""},{"Metabolite":"p-Coumaric acid_2TMS","retention time, min":"23.93","alkane-based retention index":"1784.4","quantitated m/z":"293","PubChem ID":"1549106","KEGG ID":"C06738"},{"Metabolite":"RI1785_312_Unknown","retention time, min":"23.94","alkane-based retention index":"1784.9","quantitated m/z":"312","PubChem ID":"","KEGG ID":""},{"Metabolite":"Azelaic acid_2TMS","retention time, min":"24.13","alkane-based retention index":"1793.7","quantitated m/z":"317","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1797_292_Sugar-derived acid","retention time, min":"24.21","alkane-based retention index":"1797.4","quantitated m/z":"292","PubChem ID":"","KEGG ID":""},{"Metabolite":"Fructofuranose_1_5TMS","retention time, min":"24.24","alkane-based retention index":"1798.7","quantitated m/z":"217","PubChem ID":"439709","KEGG ID":"C02336"},{"Metabolite":"RI1802_314_Unknown","retention time, min":"24.31","alkane-based retention index":"1801.9","quantitated m/z":"314","PubChem ID":"","KEGG ID":""},{"Metabolite":"Fructofuranose_2_5TMS","retention time, min":"24.42","alkane-based retention index":"1807","quantitated m/z":"217","PubChem ID":"439709","KEGG ID":"C02336"},{"Metabolite":"RI1808_437_C6-Carbohydrate","retention time, min":"24.43","alkane-based retention index":"1807.9","quantitated m/z":"437","PubChem ID":"","KEGG ID":""},{"Metabolite":"Shikimic acid_4TMS","retention time, min":"24.45","alkane-based retention index":"1808.5","quantitated m/z":"204","PubChem ID":"8742","KEGG ID":"C00493"},{"Metabolite":"RI1813_214_Unknown","retention time, min":"24.54","alkane-based retention index":"1813","quantitated m/z":"214","PubChem ID":"","KEGG ID":""},{"Metabolite":"Citric acid_4TMS","retention time, min":"24.56","alkane-based retention index":"1814.1","quantitated m/z":"273","PubChem ID":"311","KEGG ID":"C00158"},{"Metabolite":"Isocitric_acid_1_4TMS","retention time, min":"24.64","alkane-based retention index":"1818.1","quantitated m/z":"273","PubChem ID":"1198","KEGG ID":"C00311"},{"Metabolite":"RI1822_203_Unknown","retention time, min":"24.73","alkane-based retention index":"1822.3","quantitated m/z":"203","PubChem ID":"","KEGG ID":""},{"Metabolite":"Isocitric_acid_2_4TMS","retention time, min":"24.85","alkane-based retention index":"1827.9","quantitated m/z":"273","PubChem ID":"1198","KEGG ID":"C00311"},{"Metabolite":"RI1830_382_Unknown","retention time, min":"24.89","alkane-based retention index":"1829.9","quantitated m/z":"382","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1833_349_Unknown","retention time, min":"24.96","alkane-based retention index":"1833.3","quantitated m/z":"349","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1835_369_Unknown","retention time, min":"25","alkane-based retention index":"1835","quantitated m/z":"369","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1838_132_Unknown","retention time, min":"25.05","alkane-based retention index":"1837.6","quantitated m/z":"132","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1839_261_Unknown","retention time, min":"25.08","alkane-based retention index":"1839","quantitated m/z":"261","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1844_261_Unknown","retention time, min":"25.19","alkane-based retention index":"1844.3","quantitated m/z":"261","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1846_188_Unknown","retention time, min":"25.22","alkane-based retention index":"1845.7","quantitated m/z":"188","PubChem ID":"","KEGG ID":""},{"Metabolite":"Myristic acid_1TMS","retention time, min":"25.22","alkane-based retention index":"1846.1","quantitated m/z":"285","PubChem ID":"11005","KEGG ID":"C06424"},{"Metabolite":"Quinic acid_5TMS","retention time, min":"25.36","alkane-based retention index":"1852.4","quantitated m/z":"345","PubChem ID":"6508","KEGG ID":"C00296"},{"Metabolite":"RI1855_233_Unknown","retention time, min":"25.41","alkane-based retention index":"1854.9","quantitated m/z":"233","PubChem ID":"","KEGG ID":""},{"Metabolite":"Adenine_2TMS","retention time, min":"25.47","alkane-based retention index":"1858.2","quantitated m/z":"264","PubChem ID":"190","KEGG ID":"C00147"},{"Metabolite":"RI1859_245_Unknown","retention time, min":"25.48","alkane-based retention index":"1858.8","quantitated m/z":"245","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1860_204_Unknown","retention time, min":"25.52","alkane-based retention index":"1860.2","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1862_233_Unknown","retention time, min":"25.55","alkane-based retention index":"1862","quantitated m/z":"233","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1865_174_Unknown","retention time, min":"25.62","alkane-based retention index":"1865.4","quantitated m/z":"174","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1870_292_Sugar-derived acid","retention time, min":"25.73","alkane-based retention index":"1870.7","quantitated m/z":"292","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1871_143_Unknown","retention time, min":"25.74","alkane-based retention index":"1871.1","quantitated m/z":"143","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1872_355_Unknown","retention time, min":"25.76","alkane-based retention index":"1871.8","quantitated m/z":"355","PubChem ID":"","KEGG ID":""},{"Metabolite":"Gluconic acid δ-lactone_4TMS","retention time, min":"25.89","alkane-based retention index":"1878.5","quantitated m/z":"319","PubChem ID":"7027","KEGG ID":"C00198"},{"Metabolite":"RI1880_186_Unknown","retention time, min":"25.93","alkane-based retention index":"1880","quantitated m/z":"186","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1881_217_Unknown","retention time, min":"25.96","alkane-based retention index":"1881.4","quantitated m/z":"217","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1886_204_Unknown","retention time, min":"26.06","alkane-based retention index":"1886.4","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1889_217_Sugar-derived acid","retention time, min":"26.15","alkane-based retention index":"1888.9","quantitated m/z":"217","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1891_204_Carbohydrate","retention time, min":"26.15","alkane-based retention index":"1891","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1893_233_Unknown","retention time, min":"26.2","alkane-based retention index":"1893.2","quantitated m/z":"233","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1896_204_C5-C6-Carbohydrate","retention time, min":"26.26","alkane-based retention index":"1896.2","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1898_233_Unknown","retention time, min":"26.3","alkane-based retention index":"1897.8","quantitated m/z":"233","PubChem ID":"","KEGG ID":""},{"Metabolite":"Glucaric acid-1,4-lactone_4TMS","retention time, min":"26.37","alkane-based retention index":"1901.5","quantitated m/z":"217","PubChem ID":"122306","KEGG ID":"-"},{"Metabolite":"RI1907_217_Sugar-derived acid","retention time, min":"26.48","alkane-based retention index":"1907.1","quantitated m/z":"217","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1915_275_C6-Carbohydrate","retention time, min":"26.64","alkane-based retention index":"1915.4","quantitated m/z":"275","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1918_132_Unknown","retention time, min":"26.7","alkane-based retention index":"1917.9","quantitated m/z":"132","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1921_300_Unknown","retention time, min":"26.75","alkane-based retention index":"1921","quantitated m/z":"300","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1922_319_C5-C6-Carbohydrate","retention time, min":"26.78","alkane-based retention index":"1922.2","quantitated m/z":"319","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1929_319_Sugar alcochol","retention time, min":"26.91","alkane-based retention index":"1928.8","quantitated m/z":"319","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1930_204_C5-C6-Carbohydrate","retention time, min":"26.94","alkane-based retention index":"1930.1","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"trans-2-hydroxy-Cinnamic acid_2TMS","retention time, min":"27","alkane-based retention index":"1933.7","quantitated m/z":"293","PubChem ID":"637540","KEGG ID":"C01772"},{"Metabolite":"Fructose_1_1MEOX5TMS","retention time, min":"27.03","alkane-based retention index":"1934.8","quantitated m/z":"217","PubChem ID":"439709","KEGG ID":"C02336"},{"Metabolite":"RI1941 Unknown","retention time, min":"27.14","alkane-based retention index":"1940.7","quantitated m/z":"140","PubChem ID":"","KEGG ID":""},{"Metabolite":"Fructose_21MEOX5TMS","retention time, min":"27.19","alkane-based retention index":"1942.9","quantitated m/z":"217","PubChem ID":"439709","KEGG ID":"C02336"},{"Metabolite":"n-Valeric acid (n-Pentanoic acid)_1TMS","retention time, min":"27.21","alkane-based retention index":"1944.4","quantitated m/z":"299","PubChem ID":"7991","KEGG ID":"C00803"},{"Metabolite":"RI1947_204_C5-C6-Carbohydrate","retention time, min":"27.27","alkane-based retention index":"1947.4","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1947_230_Unknown","retention time, min":"27.28","alkane-based retention index":"1947.1","quantitated m/z":"230","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1949_361_Carbohydrate","retention time, min":"27.31","alkane-based retention index":"1949.3","quantitated m/z":"361","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1952_319_Carbohydrate","retention time, min":"27.37","alkane-based retention index":"1952.4","quantitated m/z":"319","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1957_333_Sugar-derived acid","retention time, min":"27.46","alkane-based retention index":"1956.7","quantitated m/z":"333","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1959_174_Unknown","retention time, min":"27.51","alkane-based retention index":"1959","quantitated m/z":"174","PubChem ID":"","KEGG ID":""},{"Metabolite":"Lysine_4TMS","retention time, min":"27.61","alkane-based retention index":"1964.6","quantitated m/z":"174","PubChem ID":"5962","KEGG ID":"C00047"},{"Metabolite":"RI1970_217_Sugar-derived acid","retention time, min":"27.73","alkane-based retention index":"1969.7","quantitated m/z":"217","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1974_217_Sugar-derived acid","retention time, min":"27.73","alkane-based retention index":"1970.6","quantitated m/z":"217","PubChem ID":"","KEGG ID":""},{"Metabolite":"cys-Caffeic acid","retention time, min":"27.76","alkane-based retention index":"1972.3","quantitated m/z":"219","PubChem ID":"1549111","KEGG ID":"C01481"},{"Metabolite":"RI1975_204_Carbohydrate","retention time, min":"27.82","alkane-based retention index":"1975.3","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"Galactose_1MEOX, 5TMS","retention time, min":"27.91","alkane-based retention index":"1979.6","quantitated m/z":"319","PubChem ID":"439357","KEGG ID":"C00984"},{"Metabolite":"RI1984_333_Sugar derived acid","retention time, min":"27.99","alkane-based retention index":"1983.9","quantitated m/z":"333","PubChem ID":"","KEGG ID":""},{"Metabolite":"Mannose_1MEOX, 5TMS","retention time, min":"28","alkane-based retention index":"1984.3","quantitated m/z":"319","PubChem ID":"18950","KEGG ID":"C00159"},{"Metabolite":"RI1988_292_Sugar-derived acid","retention time, min":"28.08","alkane-based retention index":"1988.4","quantitated m/z":"292","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1989_174_Amine","retention time, min":"28.08","alkane-based retention index":"1988.5","quantitated m/z":"174","PubChem ID":"","KEGG ID":""},{"Metabolite":"Gluconic acid_6TMS","retention time, min":"28.13","alkane-based retention index":"1990.7","quantitated m/z":"333","PubChem ID":"10690","KEGG ID":"C00257"},{"Metabolite":"Glucose_1_1MEOX, 5TMS","retention time, min":"28.13","alkane-based retention index":"1990.5","quantitated m/z":"319","PubChem ID":"5793","KEGG ID":"C00031"},{"Metabolite":"RI1995_293_Unknown","retention time, min":"28.26","alkane-based retention index":"1997.5","quantitated m/z":"293","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI1999_219_Phenolic compound","retention time, min":"28.29","alkane-based retention index":"1999.1","quantitated m/z":"219","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2001_105_Unknown","retention time, min":"28.32","alkane-based retention index":"2000.8","quantitated m/z":"105","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2006_333_Sugar-derived acid","retention time, min":"28.42","alkane-based retention index":"2005.7","quantitated m/z":"333","PubChem ID":"","KEGG ID":""},{"Metabolite":"Glucose_2_1MEOX, 5TMS","retention time, min":"28.45","alkane-based retention index":"2007.2","quantitated m/z":"319","PubChem ID":"5793","KEGG ID":"C00031"},{"Metabolite":"Palmitelaidic acid_1TMS","retention time, min":"28.62","alkane-based retention index":"2015.8","quantitated m/z":"117","PubChem ID":"5282745","KEGG ID":"-"},{"Metabolite":"RI2019_204_Carbohydrate","retention time, min":"28.69","alkane-based retention index":"2019.2","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2024_204_Carbohydrate","retention time, min":"28.79","alkane-based retention index":"2024.8","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2024_132_Unknown","retention time, min":"28.8","alkane-based retention index":"2024.8","quantitated m/z":"132","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2027_294_Unknown","retention time, min":"28.83","alkane-based retention index":"2026.5","quantitated m/z":"294","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2031_174_Amine","retention time, min":"28.92","alkane-based retention index":"2031.1","quantitated m/z":"174","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2034_333_Sugar-derived acid","retention time, min":"28.97","alkane-based retention index":"2033.8","quantitated m/z":"333","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2035_361_Carbohydrate","retention time, min":"29.01","alkane-based retention index":"2035.3","quantitated m/z":"361","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2037_174_Amine","retention time, min":"29.04","alkane-based retention index":"2037","quantitated m/z":"174","PubChem ID":"","KEGG ID":""},{"Metabolite":"Palmitic acid_1TMS","retention time, min":"29.12","alkane-based retention index":"2041.4","quantitated m/z":"313","PubChem ID":"985","KEGG ID":"C00249 "},{"Metabolite":"RI2053_267_Unknown","retention time, min":"29.35","alkane-based retention index":"2052.9","quantitated m/z":"267","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2057_132_Unknown","retention time, min":"29.43","alkane-based retention index":"2056.9","quantitated m/z":"132","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2066_204_Carbohydrate","retention time, min":"29.61","alkane-based retention index":"2066.1","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2071_355_Phenolic compound","retention time, min":"29.71","alkane-based retention index":"2071.1","quantitated m/z":"355","PubChem ID":"","KEGG ID":""},{"Metabolite":"Oleanitrile","retention time, min":"29.77","alkane-based retention index":"2074.5","quantitated m/z":"122","PubChem ID":"","KEGG ID":""},{"Metabolite":"Myo-inositol_6TMS","retention time, min":"29.82","alkane-based retention index":"2076.9","quantitated m/z":"305","PubChem ID":"892","KEGG ID":"C00137"},{"Metabolite":"Ferulic acid_2TMS","retention time, min":"29.92","alkane-based retention index":"2082.1","quantitated m/z":"338","PubChem ID":"445858","KEGG ID":"C01494"},{"Metabolite":"N-Acetyl-α-D-glucosamine_4TMS","retention time, min":"29.94","alkane-based retention index":"2082.8","quantitated m/z":"173","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2087_204_Unknown","retention time, min":"30.02","alkane-based retention index":"2087.1","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2093_132_Unknown","retention time, min":"30.15","alkane-based retention index":"2093.5","quantitated m/z":"132","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2096_264_Adenine_derivate","retention time, min":"30.2","alkane-based retention index":"2096.2","quantitated m/z":"264","PubChem ID":"","KEGG ID":""},{"Metabolite":"Benzenedicarboxylic acid derivative","retention time, min":"30.24","alkane-based retention index":"2098.3","quantitated m/z":"221","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2105_210_Unknown","retention time, min":"30.38","alkane-based retention index":"2105.4","quantitated m/z":"210","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2108_327_Unknown","retention time, min":"30.44","alkane-based retention index":"2107.9","quantitated m/z":"327","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2114_174_Amine","retention time, min":"30.54","alkane-based retention index":"2113.6","quantitated m/z":"174","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2116_204_Carbohydrate","retention time, min":"30.58","alkane-based retention index":"2115.7","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"trans-Caffeic acid_1_3TMS","retention time, min":"30.77","alkane-based retention index":"2124.9","quantitated m/z":"219","PubChem ID":"689043","KEGG ID":"C01197"},{"Metabolite":"RI2129_204_Carbohydrate","retention time, min":"30.86","alkane-based retention index":"2129.5","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"Heptadecanoic acid_1TMS","retention time, min":"30.95","alkane-based retention index":"2134.3","quantitated m/z":"327","PubChem ID":"10465","KEGG ID":"-"},{"Metabolite":"trans-Caffeic acid _2_3TMS","retention time, min":"31.02","alkane-based retention index":"2137.6","quantitated m/z":"219","PubChem ID":"689043","KEGG ID":"C01197"},{"Metabolite":"RI2146_369_Unknown","retention time, min":"31.17","alkane-based retention index":"2145.6","quantitated m/z":"369","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2157_140_Unknown","retention time, min":"31.41","alkane-based retention index":"2157.7","quantitated m/z":"140","PubChem ID":"","KEGG ID":""},{"Metabolite":"Phytol_1TMS","retention time, min":"31.45","alkane-based retention index":"2159.7","quantitated m/z":"143","PubChem ID":"5280435","KEGG ID":"C01389"},{"Metabolite":"RI2161_140_Unknown","retention time, min":"31.48","alkane-based retention index":"2161.4","quantitated m/z":"140","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2163_387_Unknown","retention time, min":"31.52","alkane-based retention index":"2163.2","quantitated m/z":"387","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2170_249_Unknown","retention time, min":"31.64","alkane-based retention index":"2169.5","quantitated m/z":"249","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2170_140_Unknown","retention time, min":"31.66","alkane-based retention index":"2170.4","quantitated m/z":"140","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2172_204_Carbohydrate","retention time, min":"31.7","alkane-based retention index":"2172.1","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"Glycerophosphoglycerol_5TMS","retention time, min":"31.87","alkane-based retention index":"2181.2","quantitated m/z":"357","PubChem ID":"439964","KEGG ID":"C03274"},{"Metabolite":"RI2189_276_Unknown","retention time, min":"32.03","alkane-based retention index":"2189.3","quantitated m/z":"276","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2191_299_Phosphate","retention time, min":"32.07","alkane-based retention index":"2191.1","quantitated m/z":"299","PubChem ID":"","KEGG ID":""},{"Metabolite":"Linoleic acid_1TMS","retention time, min":"32.1","alkane-based retention index":"2192.7","quantitated m/z":"337","PubChem ID":"5280450","KEGG ID":"C01595"},{"Metabolite":"RI2197_174_Amine","retention time, min":"32.18","alkane-based retention index":"2196.8","quantitated m/z":"174","PubChem ID":"","KEGG ID":""},{"Metabolite":"α-Linolenic acid_1TMS","retention time, min":"32.22","alkane-based retention index":"2198.9","quantitated m/z":"335","PubChem ID":"481107797","KEGG ID":"C06427"},{"Metabolite":"trans-9-Octadecenoic acid_1TMS","retention time, min":"32.23","alkane-based retention index":"2199.2","quantitated m/z":"339","PubChem ID":"637517","KEGG ID":"C01712"},{"Metabolite":"RI2203_140_Unknown","retention time, min":"32.3","alkane-based retention index":"2203","quantitated m/z":"140","PubChem ID":"","KEGG ID":""},{"Metabolite":"Oleic acid_1TMS","retention time, min":"32.35","alkane-based retention index":"2205.5","quantitated m/z":"339","PubChem ID":"445639","KEGG ID":"C00712"},{"Metabolite":"RI2110_132_Unknown","retention time, min":"32.45","alkane-based retention index":"2210.1","quantitated m/z":"132","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2214_204_Carbohydrate","retention time, min":"32.52","alkane-based retention index":"2214","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2220_131_Unknown","retention time, min":"32.63","alkane-based retention index":"2219.8","quantitated m/z":"131","PubChem ID":"","KEGG ID":""},{"Metabolite":"Stearic acid_1TMS","retention time, min":"32.7","alkane-based retention index":"2223.3","quantitated m/z":"341","PubChem ID":"5281","KEGG ID":"C01530"},{"Metabolite":"RI2227_204_Carbohydrate","retention time, min":"32.77","alkane-based retention index":"2226.9","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2228_158_Unknown","retention time, min":"32.79","alkane-based retention index":"2227.9","quantitated m/z":"158","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2229_219_Unknown","retention time, min":"32.81","alkane-based retention index":"2228.9","quantitated m/z":"219","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2235_140_Unknown","retention time, min":"32.94","alkane-based retention index":"2235.4","quantitated m/z":"140","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2239_174_Amine","retention time, min":"33.01","alkane-based retention index":"2239.1","quantitated m/z":"174","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2245_204_Oligosaccharide derived acid","retention time, min":"33.13","alkane-based retention index":"2245.2","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2247_174_Amine","retention time, min":"33.17","alkane-based retention index":"2247.1","quantitated m/z":"174","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2256_326_Unknown","retention time, min":"33.35","alkane-based retention index":"2256.2","quantitated m/z":"326","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2270_204_Carbohydrate","retention time, min":"33.61","alkane-based retention index":"2269.6","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2273_204_Unknown","retention time, min":"33.7","alkane-based retention index":"2273.5","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2273_159_Unknown","retention time, min":"33.74","alkane-based retention index":"2276","quantitated m/z":"159","PubChem ID":"","KEGG ID":""},{"Metabolite":"2-O-Glycerol-α-d-galactopyranoside_6TMS","retention time, min":"33.88","alkane-based retention index":"2283","quantitated m/z":"204","PubChem ID":"656504","KEGG ID":"C05401"},{"Metabolite":"RI2311_204_Disaccharide","retention time, min":"34.44","alkane-based retention index":"2311.5","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2317_140_Unknown","retention time, min":"34.55","alkane-based retention index":"2317.3","quantitated m/z":"140","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2320_204_Disaccharide","retention time, min":"34.61","alkane-based retention index":"2320.2","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"9-Octadecenamide","retention time, min":"34.67","alkane-based retention index":"2323.2","quantitated m/z":"59","PubChem ID":"1930","KEGG ID":"C19670"},{"Metabolite":"RI2332_415_Unknown","retention time, min":"34.85","alkane-based retention index":"2332.2","quantitated m/z":"415","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2336_217_Sugar-derived acid","retention time, min":"34.91","alkane-based retention index":"2335.5","quantitated m/z":"217","PubChem ID":"","KEGG ID":""},{"Metabolite":"Dehydroabietic acid_1TMS","retention time, min":"35.07","alkane-based retention index":"2343.7","quantitated m/z":"239","PubChem ID":"94391","KEGG ID":"C12078"},{"Metabolite":"Diethylhexyl adipate (DEHA)","retention time, min":"35.16","alkane-based retention index":"2348.4","quantitated m/z":"129","PubChem ID":"7641","KEGG ID":"C14240"},{"Metabolite":"RI2356_361_Disaccharide","retention time, min":"35.32","alkane-based retention index":"2356.1","quantitated m/z":"361","PubChem ID":"","KEGG ID":""},{"Metabolite":"Myo-Inositol phosphate_1_7TMS","retention time, min":"35.43","alkane-based retention index":"2361.7","quantitated m/z":"318","PubChem ID":"107737","KEGG ID":"C04006"},{"Metabolite":"Oleic acid amide_1TMS","retention time, min":"35.52","alkane-based retention index":"2366.7","quantitated m/z":"338","PubChem ID":"5383387","KEGG ID":"C19670"},{"Metabolite":"RI2368_157_Unknown","retention time, min":"35.55","alkane-based retention index":"2368.1","quantitated m/z":"157","PubChem ID":"","KEGG ID":""},{"Metabolite":"1,8-dihydroxyanthraquinone_2TMS","retention time, min":"35.61","alkane-based retention index":"2370.8","quantitated m/z":"369","PubChem ID":"2950","KEGG ID":"C10312"},{"Metabolite":"RI2374_204_Disaccharide","retention time, min":"35.66","alkane-based retention index":"2373.6","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2377_174_Amine","retention time, min":"35.74","alkane-based retention index":"2377.5","quantitated m/z":"174","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2387_295_Unknown","retention time, min":"35.91","alkane-based retention index":"2386.5","quantitated m/z":"295","PubChem ID":"","KEGG ID":""},{"Metabolite":"Uridine_3TMS","retention time, min":"35.97","alkane-based retention index":"2389.4","quantitated m/z":"217","PubChem ID":"6029","KEGG ID":"C00299"},{"Metabolite":"RI2391_204_Disaccharide","retention time, min":"36","alkane-based retention index":"2391.1","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"Arachidic acid_1TMS","retention time, min":"36.03","alkane-based retention index":"2392.2","quantitated m/z":"369","PubChem ID":"10467","KEGG ID":"C06425"},{"Metabolite":"Myo-Inositol phosphate_2_7TMS","retention time, min":"36.27","alkane-based retention index":"2404.8","quantitated m/z":"318","PubChem ID":"107737","KEGG ID":"C04006"},{"Metabolite":"RI2430_427_Unknown","retention time, min":"36.77","alkane-based retention index":"2430","quantitated m/z":"427","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI3433_136_Unknown","retention time, min":"36.83","alkane-based retention index":"3433.1","quantitated m/z":"136","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2440_204_Disaccharide","retention time, min":"36.97","alkane-based retention index":"2440.3","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2443_361_Disaccharide","retention time, min":"37.03","alkane-based retention index":"2443.2","quantitated m/z":"361","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2453_217_Disaccharide","retention time, min":"37.23","alkane-based retention index":"2453.3","quantitated m/z":"217","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2472_219_Disaccharide","retention time, min":"37.59","alkane-based retention index":"2471.6","quantitated m/z":"219","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2477_361_Disaccharide","retention time, min":"37.69","alkane-based retention index":"2476.8","quantitated m/z":"361","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2481_361_Disaccharide","retention time, min":"37.78","alkane-based retention index":"2481.5","quantitated m/z":"361","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2483_377_Unknown","retention time, min":"37.82","alkane-based retention index":"2483.2","quantitated m/z":"377","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2504_361_Disaccharide","retention time, min":"38.24","alkane-based retention index":"2504.5","quantitated m/z":"361","PubChem ID":"","KEGG ID":""},{"Metabolite":"1-Monopalmitoylglycerol_1TMS","retention time, min":"38.29","alkane-based retention index":"2507","quantitated m/z":"371","PubChem ID":"14900","KEGG ID":"-"},{"Metabolite":"2-Hydroxysebacic acid_2TMS","retention time, min":"38.64","alkane-based retention index":"2525.2","quantitated m/z":"317","PubChem ID":"128458","KEGG ID":"-"},{"Metabolite":"RI2529_361_Disaccharide","retention time, min":"38.7","alkane-based retention index":"2529","quantitated m/z":"361","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2528_236_Unknown","retention time, min":"38.7","alkane-based retention index":"2528.1","quantitated m/z":"236","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2532_173_Unknown","retention time, min":"38.77","alkane-based retention index":"2531.8","quantitated m/z":"173","PubChem ID":"","KEGG ID":""},{"Metabolite":"Adenosine_4TMS","retention time, min":"38.94","alkane-based retention index":"2540.1","quantitated m/z":"230","PubChem ID":"60961","KEGG ID":"C00212"},{"Metabolite":"Sucrose_8TMS","retention time, min":"38.95","alkane-based retention index":"2540.8","quantitated m/z":"361","PubChem ID":"5988","KEGG ID":"C00089"},{"Metabolite":"Docosanoic acid_1TMS","retention time, min":"39.07","alkane-based retention index":"2547","quantitated m/z":"397","PubChem ID":"8215","KEGG ID":"C08281"},{"Metabolite":"RI2561_217_Disaccharide","retention time, min":"39.36","alkane-based retention index":"2561.3","quantitated m/z":"217","PubChem ID":"","KEGG ID":""},{"Metabolite":"Delta(9)-tetrahydrocannabinolic acid_1TMS","retention time, min":"39.42","alkane-based retention index":"2564.8","quantitated m/z":"502","PubChem ID":"98523","KEGG ID":"-"},{"Metabolite":"RI2568_204_Disaccharide","retention time, min":"39.5","alkane-based retention index":"2568.4","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2579_361_Disaccharide","retention time, min":"39.7","alkane-based retention index":"2579","quantitated m/z":"361","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2592_204_Disaccharide","retention time, min":"39.97","alkane-based retention index":"2592.5","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2600_204_Disaccharide","retention time, min":"40.12","alkane-based retention index":"2599.8","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2615_361_Disaccharide","retention time, min":"40.42","alkane-based retention index":"2615","quantitated m/z":"361","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2619_361_Disaccharide","retention time, min":"40.52","alkane-based retention index":"2619.4","quantitated m/z":"361","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2621_411_Unknown","retention time, min":"40.53","alkane-based retention index":"2621","quantitated m/z":"411","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2628_204_Disaccharide","retention time, min":"40.67","alkane-based retention index":"2628.2","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"2-Oleoylglycerol_2TMS","retention time, min":"40.7","alkane-based retention index":"2629.7","quantitated m/z":"129","PubChem ID":"5319879","KEGG ID":"-"},{"Metabolite":"1-Monooleoylglycerol_2TMS","retention time, min":"40.76","alkane-based retention index":"2632.9","quantitated m/z":"129","PubChem ID":"5283468","KEGG ID":"-"},{"Metabolite":"RI2635_204_Unknown","retention time, min":"40.81","alkane-based retention index":"2635.1","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2636_393_Lysolipid","retention time, min":"40.82","alkane-based retention index":"2635.8","quantitated m/z":"393","PubChem ID":"","KEGG ID":""},{"Metabolite":"Guanosine_5TMS","retention time, min":"40.96","alkane-based retention index":"2642.8","quantitated m/z":"324","PubChem ID":"6802","KEGG ID":"C00387"},{"Metabolite":"1-Monostearateglycerol_2TMS","retention time, min":"41.12","alkane-based retention index":"2651.2","quantitated m/z":"399","PubChem ID":"24699","KEGG ID":"-"},{"Metabolite":"RI2656_204_Disaccharide","retention time, min":"41.21","alkane-based retention index":"2655.8","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2657_361_Disaccharide","retention time, min":"41.23","alkane-based retention index":"2656.6","quantitated m/z":"361","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2663_204_Disaccharide","retention time, min":"41.36","alkane-based retention index":"2663.2","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2668_204_Disaccharide","retention time, min":"41.46","alkane-based retention index":"2668.4","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"Trehalose_8TMS","retention time, min":"41.59","alkane-based retention index":"2675.5","quantitated m/z":"361","PubChem ID":"7427","KEGG ID":"C01083"},{"Metabolite":"RI2680_204_Di-or-oligosaccharide","retention time, min":"41.69","alkane-based retention index":"2680.1","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"Lignoceric acid (Tetracosanoic acid)_1TMS","retention time, min":"41.94","alkane-based retention index":"2692.7","quantitated m/z":"425","PubChem ID":"11197","KEGG ID":"C08320"},{"Metabolite":"RI2694_204_Di-or-oligosaccharide","retention time, min":"41.96","alkane-based retention index":"2694.7","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2703_361_Disaccharide","retention time, min":"42.14","alkane-based retention index":"2702.7","quantitated m/z":"361","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2733_204_Di-or-oligosaccharide","retention time, min":"42.72","alkane-based retention index":"2732.6","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2745_219_Unknown","retention time, min":"42.98","alkane-based retention index":"2745.5","quantitated m/z":"219","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2750_204_Di-or-oligosaccharide","retention time, min":"43.06","alkane-based retention index":"2749.7","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2763_204_Di-or-oligosaccharide","retention time, min":"43.33","alkane-based retention index":"2763.2","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2777_204_Di-or-oligosaccharide","retention time, min":"43.6","alkane-based retention index":"2777.2","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2783_204_Di-or-oligosaccharide","retention time, min":"43.71","alkane-based retention index":"2782.5","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2798_204_Di-or-oligosaccharide","retention time, min":"44.01","alkane-based retention index":"2797.8","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2813_204_Di-or-oligosaccharide","retention time, min":"44.32","alkane-based retention index":"2813.4","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2824_204_Di-or-oligosaccharide","retention time, min":"44.52","alkane-based retention index":"2823.8","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"Stigmastane","retention time, min":"44.54","alkane-based retention index":"2825","quantitated m/z":"394","PubChem ID":"6857438","KEGG ID":"C19666"},{"Metabolite":"RI2829_299_Phosphoconjugated_compound","retention time, min":"44.63","alkane-based retention index":"2829.4","quantitated m/z":"299","PubChem ID":"","KEGG ID":""},{"Metabolite":"Hexacosanoic acid_1TMS","retention time, min":"44.64","alkane-based retention index":"2829.7","quantitated m/z":"453","PubChem ID":"10469","KEGG ID":"C21931"},{"Metabolite":"RI2837_204_Oligosaccharide","retention time, min":"44.78","alkane-based retention index":"2836.9","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2847_200_Unknown","retention time, min":"44.97","alkane-based retention index":"2846.7","quantitated m/z":"200","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2864_204_Di-or-oligosaccharide","retention time, min":"45.31","alkane-based retention index":"2863.8","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2872_204_Oligosaccharide","retention time, min":"45.48","alkane-based retention index":"2872.3","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2887_204_Oligosaccharide","retention time, min":"45.78","alkane-based retention index":"2887.6","quantitated m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2891_502_Unknown","retention time, min":"45.84","alkane-based retention index":"2891","quantitated m/z":"502","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2898_467_Unknown","retention time, min":"45.98","alkane-based retention index":"2898","quantitated m/z":"467","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2898_361_Di-or-oligosaccharide","retention time, min":"45.99","alkane-based retention index":"2898.3","quantitated m/z":"361","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2932_361_Di-or-oligosaccharide","retention time, min":"46.65","alkane-based retention index":"2931.8","quantitated m/z":"361","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2939_91_Unknown","retention time, min":"46.78","alkane-based retention index":"2938.7","quantitated m/z":"91","PubChem ID":"","KEGG ID":""},{"Metabolite":"RI2962_481_Unknown","retention time, min":"47.24","alkane-based retention index":"2961.9","quantitated m/z":"481","PubChem ID":"","KEGG ID":""},{"Metabolite":"Ergosta-7-en-3-beta-ol_1TMS","retention time, min":"48.28","alkane-based retention index":"3014.6","quantitated m/z":"255","PubChem ID":"91691464","KEGG ID":"-"},{"Metabolite":"Stigmasterol_1TMS","retention time, min":"48.65","alkane-based retention index":"3033.5","quantitated m/z":"343","PubChem ID":"5280794","KEGG ID":"C05442"},{"Metabolite":"RI3089_361_Oligosaccharide","retention time, min":"49.6","alkane-based retention index":"3089.1","quantitated m/z":"361","PubChem ID":"","KEGG ID":""},{"Metabolite":"β-Sitosterol_1TMS","retention time, min":"49.71","alkane-based retention index":"3087.5","quantitated m/z":"486","PubChem ID":"222284","KEGG ID":"C01753"}]
}

}