#METABOLOMICS WORKBENCH Tatiana_20240129_130504 DATATRACK_ID:4619 STUDY_ID:ST003064 ANALYSIS_ID:AN005020 PROJECT_ID:PR001910 VERSION 1 CREATED_ON January 31, 2024, 1:10 pm #PROJECT PR:PROJECT_TITLE Metabolic responses of Amaranthus caudatus roots and leaves to zinc stress PR:PROJECT_TYPE GCMS-based untargeted and targeted analysis PR:PROJECT_SUMMARY During the last decades pollution with heavy metals became an important stress PR:PROJECT_SUMMARY factor. Plants are characterized by significant biochemical plasticity and can PR:PROJECT_SUMMARY adjust their metabolism to ensure survival under changing environmental PR:PROJECT_SUMMARY conditions. In the most straightforward way these metabolic shifts can be PR:PROJECT_SUMMARY addressed by the untargeted mass spectrometry-based metabolomics approach. PR:PROJECT_SUMMARY However, so far this methodology was only minimally employed in studies of PR:PROJECT_SUMMARY Zn-induced metabolic shifts in plants. Moreover, the genus Amaranthus is still PR:PROJECT_SUMMARY not addressed in this respect. Therefore, here we propose, to the best of our PR:PROJECT_SUMMARY knowledge, the first gas chromatography-mass spectrometry (GC-MS)-based PR:PROJECT_SUMMARY metabolomics study of Zn2+-induced stress responses in Amaranthus caudatus PR:PROJECT_SUMMARY plants. The GC-MS-based study was performed with root and leaf aqueous PR:PROJECT_SUMMARY methanolic extracts after their lyophylization and sequential derivatization PR:PROJECT_SUMMARY with methoxylamine hydrochloride and N-trimethylsilyl-N-methyl PR:PROJECT_SUMMARY trifluoroacetamide. Thereby, 419 derivatives were detected, of which 144 could PR:PROJECT_SUMMARY be putatively annotated. The metabolic shifts in seven-week old A.caudatus PR:PROJECT_SUMMARY plants in response to a seven-day treatment with 300 µmol/L ZnSO4·7H2O in PR:PROJECT_SUMMARY nutrient solution were organ-specific and more pronounced in roots. The most of PR:PROJECT_SUMMARY the responsive metabolites were up-regulated and dominated with sugars and sugar PR:PROJECT_SUMMARY acids. These effects could be attributed to the involvement of these metabolites PR:PROJECT_SUMMARY in osmoregulation, ROS scavenging and complexation of Zn2+ ions. Galactose was PR:PROJECT_SUMMARY the most Zn2+-responsive root sugar that indicated its possible role in the PR:PROJECT_SUMMARY binding of Zn2+ ions to the root cell walls. A 59-fold up-regulation of gluconic PR:PROJECT_SUMMARY acid in roots clearly indicated its involvement in chelation of Zn2+. A high PR:PROJECT_SUMMARY Zn2+–induced up-regulation of salicylic acid in roots and shoots suggested a PR:PROJECT_SUMMARY key role of this hormone in the activation of Zn2+ stress tolerance mechanisms. PR:PROJECT_SUMMARY Thus, our study provides the first insight in the general trends in Zn-induced PR:PROJECT_SUMMARY biochemical rearrangements and main adaptive metabolic shifts in A. caudatus PR:PROJECT_SUMMARY plants. PR:INSTITUTE K.A. Timiryazev Institute of Plant Physiology RAS PR:LABORATORY Laboratory of Analytical Biochemistry and Biotechnology PR:LAST_NAME Frolov PR:FIRST_NAME Andrej PR:ADDRESS Botanicheskaya st. 35., Moskow, 127276, Russian Federation PR:EMAIL frolov@ifr.moscow PR:PHONE +79046097095 PR:FUNDING_SOURCE Russian Scientific Foundation (grant # 21-74-30003), Ministry of Science and PR:FUNDING_SOURCE Higher Education of the Russian Federation (theme # 122042700043-9) #STUDY ST:STUDY_TITLE Metabolic responses of Amaranthus caudatus roots and leaves to zinc stress ST:STUDY_TYPE GCMS-based untargeted and targeted analysis ST:STUDY_SUMMARY During the last decades pollution with heavy metals became an important stress ST:STUDY_SUMMARY factor. Plants are characterized by significant biochemical plasticity and can ST:STUDY_SUMMARY adjust their metabolism to ensure survival under changing environmental ST:STUDY_SUMMARY conditions. In the most straightforward way these metabolic shifts can be ST:STUDY_SUMMARY addressed by the untargeted mass spectrometry-based metabolomics approach. ST:STUDY_SUMMARY However, so far this methodology was only minimally employed in studies of ST:STUDY_SUMMARY Zn-induced metabolic shifts in plants. Moreover, the genus Amaranthus is still ST:STUDY_SUMMARY not addressed in this respect. Therefore, here we propose, to the best of our ST:STUDY_SUMMARY knowledge, the first gas chromatography-mass spectrometry (GC-MS)-based ST:STUDY_SUMMARY metabolomics study of Zn2+-induced stress responses in Amaranthus caudatus ST:STUDY_SUMMARY plants. The GC-MS-based study was performed with root and leaf aqueous ST:STUDY_SUMMARY methanolic extracts after their lyophylization and sequential derivatization ST:STUDY_SUMMARY with methoxylamine hydrochloride and N-trimethylsilyl-N-methyl ST:STUDY_SUMMARY trifluoroacetamide. Thereby, 419 derivatives were detected, of which 144 could ST:STUDY_SUMMARY be putatively annotated. The metabolic shifts in seven-week old A.caudatus ST:STUDY_SUMMARY plants in response to a seven-day treatment with 300 µmol/L ZnSO4·7H2O in ST:STUDY_SUMMARY nutrient solution were organ-specific and more pronounced in roots. The most of ST:STUDY_SUMMARY the responsive metabolites were up-regulated and dominated with sugars and sugar ST:STUDY_SUMMARY acids. These effects could be attributed to the involvement of these metabolites ST:STUDY_SUMMARY in osmoregulation, ROS scavenging and complexation of Zn2+ ions. Galactose was ST:STUDY_SUMMARY the most Zn2+-responsive root sugar that indicated its possible role in the ST:STUDY_SUMMARY binding of Zn2+ ions to the root cell walls. A 59-fold up-regulation of gluconic ST:STUDY_SUMMARY acid in roots clearly indicated its involvement in chelation of Zn2+. A high ST:STUDY_SUMMARY Zn2+–induced up-regulation of salicylic acid in roots and shoots suggested a ST:STUDY_SUMMARY key role of this hormone in the activation of Zn2+ stress tolerance mechanisms. ST:STUDY_SUMMARY Thus, our study provides the first insight in the general trends in Zn-induced ST:STUDY_SUMMARY biochemical rearrangements and main adaptive metabolic shifts in A. caudatus ST:STUDY_SUMMARY plants. ST:INSTITUTE K.A. Timiryazev Institute of Plant Physiology RAS, Moscow, Russia ST:LABORATORY Laboratory of Analytical Biochemistry and Biotechnology ST:LAST_NAME Frolov ST:FIRST_NAME Andrej ST:ADDRESS Botanicheskaya st. 35., Moskow, 127276, Russian Federation ST:EMAIL frolov@ifr.moscow ST:PHONE +79046097095 #SUBJECT SU:SUBJECT_TYPE Plant SU:SUBJECT_SPECIES Amaranthus caudatus L. SU:TAXONOMY_ID 3567 SU:GENDER Not applicable #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 - LY_cont_1 Plant_organs:Young_leaves | Treatment:Control RAW_FILE_NAME=LY_cont_1.CDF SUBJECT_SAMPLE_FACTORS - LY_cont_2 Plant_organs:Young_leaves | Treatment:Control RAW_FILE_NAME=LY_cont_2.CDF SUBJECT_SAMPLE_FACTORS - LY_cont_3 Plant_organs:Young_leaves | Treatment:Control RAW_FILE_NAME=LY_cont_3.CDF SUBJECT_SAMPLE_FACTORS - LY_Zn_1 Plant_organs:Young_leaves | Treatment:Zn RAW_FILE_NAME=LY_Zn_1.CDF SUBJECT_SAMPLE_FACTORS - LY_Zn_2 Plant_organs:Young_leaves | Treatment:Zn RAW_FILE_NAME=LY_Zn_2.CDF SUBJECT_SAMPLE_FACTORS - LY_Zn_3 Plant_organs:Young_leaves | Treatment:Zn RAW_FILE_NAME=LY_Zn_3.CDF SUBJECT_SAMPLE_FACTORS - LM_cont_1 Plant_organs:Mature_leaves | Treatment:Control RAW_FILE_NAME=LM_cont_1.CDF SUBJECT_SAMPLE_FACTORS - LM_cont_2 Plant_organs:Mature_leaves | Treatment:Control RAW_FILE_NAME=LM_cont_2.CDF SUBJECT_SAMPLE_FACTORS - LM_cont_3 Plant_organs:Mature_leaves | Treatment:Control RAW_FILE_NAME=LM_cont_3.CDF SUBJECT_SAMPLE_FACTORS - LM_Zn_1 Plant_organs:Mature_leaves | Treatment:Zn RAW_FILE_NAME=LM_Zn_1.CDF SUBJECT_SAMPLE_FACTORS - LM_Zn_2 Plant_organs:Mature_leaves | Treatment:Zn RAW_FILE_NAME=LM_Zn_2.CDF SUBJECT_SAMPLE_FACTORS - LM_Zn_3 Plant_organs:Mature_leaves | Treatment:Zn RAW_FILE_NAME=LM_Zn_3.CDF SUBJECT_SAMPLE_FACTORS - R_cont_1 Plant_organs:Roots | Treatment:Control RAW_FILE_NAME=R_cont_1.CDF SUBJECT_SAMPLE_FACTORS - R_cont_2 Plant_organs:Roots | Treatment:Control RAW_FILE_NAME=R_cont_2.CDF SUBJECT_SAMPLE_FACTORS - R_cont_3 Plant_organs:Roots | Treatment:Control RAW_FILE_NAME=R_cont_3.CDF SUBJECT_SAMPLE_FACTORS - R_Zn_1 Plant_organs:Roots | Treatment:Zn RAW_FILE_NAME=R_Zn_1.CDF SUBJECT_SAMPLE_FACTORS - R_Zn_2 Plant_organs:Roots | Treatment:Zn RAW_FILE_NAME=R_Zn_2.CDF SUBJECT_SAMPLE_FACTORS - R_Zn_3 Plant_organs:Roots | Treatment:Zn RAW_FILE_NAME=R_Zn_3.CDF #COLLECTION CO:COLLECTION_SUMMARY Amaranthus caudatus L., variety Karwa dauta plants were used in the study. After CO:COLLECTION_SUMMARY two weeks culturing in the hydroponic system (nutrient solution (in mmol/L) was CO:COLLECTION_SUMMARY as follows: Ca(NO3)2·4H2O - 3.81; KNO3 - 6.44; MgSO4·7H2O - 0.81; KH2PO4 - CO:COLLECTION_SUMMARY 1.83; NH4NO3 - 0.87; Fe-EDTA - 0.09; H3BO3 - 0.047; MnSO4·5H2O - 0.007; CO:COLLECTION_SUMMARY ZnSO4·7H2O - 0.0007; CuSO4·5H2O - 0.0008; (NH4)2MoO4 - 0.0005), the vessels CO:COLLECTION_SUMMARY with six-week-old plants (experimental group) were subjected to Zn2+ stress for CO:COLLECTION_SUMMARY one week which was accomplished by supplementation of 300 µmol/L ZnSO4·7H2O in CO:COLLECTION_SUMMARY the nutrient solution. Control plants remained untreated. Roots, young and CO:COLLECTION_SUMMARY mature leaves of seven-week-old Zn-treated and control plants were collected CO:COLLECTION_SUMMARY separately. Approximately 10 and 20 mg of ground dry leaf and root material, CO:COLLECTION_SUMMARY respectively, were extracted with 1 mL methanol. After vortexing (3000 g, 30 s) CO:COLLECTION_SUMMARY and centrifugation (12000 g, 4 °C, 10 min) of the suspensions, the resulted CO:COLLECTION_SUMMARY supernatants were collected. The plant material residues were additionally CO:COLLECTION_SUMMARY supplemented with 0.1 mL of deionized water. After a following vortex and CO:COLLECTION_SUMMARY centrifugation cycle, the obtained supernatants were combined with the first CO:COLLECTION_SUMMARY portions. The total extract volume was 1090 μL. Aliquots (30 μL) of the CO:COLLECTION_SUMMARY resulted aq. methanolic extracts were freeze-dried under reduced pressure with CO:COLLECTION_SUMMARY Labconco CentriVap centrifugal concentrator. The residues were sequentially CO:COLLECTION_SUMMARY derivatized with methoxyamine hydrochloride in pyridine, and CO:COLLECTION_SUMMARY N-methyl-N-(trimethylsilyl) trifluoroacetamide (MSTFA) according to the CO:COLLECTION_SUMMARY established procedure (Leonova et al., 2020, CO:COLLECTION_SUMMARY http://dx.doi.org/10.3390/ijms21020567) CO:SAMPLE_TYPE Plant leaves and roots #TREATMENT TR:TREATMENT_SUMMARY Amaranthus caudatus L., variety Karwa dauta plants were used in the study. After TR:TREATMENT_SUMMARY two weeks culturing in the hydroponic system (nutrient solution (in mmol/L) was TR:TREATMENT_SUMMARY as follows: Ca(NO3)2·4H2O - 3.81; KNO3 - 6.44; MgSO4·7H2O - 0.81; KH2PO4 - TR:TREATMENT_SUMMARY 1.83; NH4NO3 - 0.87; Fe-EDTA - 0.09; H3BO3 - 0.047; MnSO4·5H2O - 0.007; TR:TREATMENT_SUMMARY ZnSO4·7H2O - 0.0007; CuSO4·5H2O - 0.0008; (NH4)2MoO4 - 0.0005), the vessels TR:TREATMENT_SUMMARY with six-week-old plants (experimental group) were subjected to Zn2+ stress for TR:TREATMENT_SUMMARY one week which was accomplished by supplementation of 300 µmol/L ZnSO4·7H2O in TR:TREATMENT_SUMMARY the nutrient solution. Control plants remained untreated. Roots, young and TR:TREATMENT_SUMMARY mature leaves of seven-week-old Zn-treated and control plants were collected TR:TREATMENT_SUMMARY separately. TR:TREATMENT_PROTOCOL_COMMENTS 6 sample groups: LY_cont - young leaves of control plants; LY_Zn - young leaves TR:TREATMENT_PROTOCOL_COMMENTS of Zn-treated plants; LM_cont - mature leaves of control plants; LM_Zn - mature TR:TREATMENT_PROTOCOL_COMMENTS leaves of Zn-treated plants; R_cont - roots of control plants; R_Zn - roots of TR:TREATMENT_PROTOCOL_COMMENTS Zn-treated plants. TR:TREATMENT Heavy metal stress TR:TREATMENT_COMPOUND ZnSO4·7H2O TR:TREATMENT_ROUTE supplementation in the nutrient solution TR:TREATMENT_DOSE 300 µmol/L TR:TREATMENT_DOSEDURATION 1 week TR:PLANT_PLOT_DESIGN total 27 plants in nine vessels TR:PLANT_LIGHT_PERIOD 16 : 8 day/night regimen TR:PLANT_HUMIDITY 70-75% relative humidity TR:PLANT_TEMP day/night temperatures of 24/18° C TR:PLANT_WATERING_REGIME plant were culturing in the hydroponic system TR:PLANT_NUTRITIONAL_REGIME nutrient solution in mmol/L as follows: Ca(NO3)2·4H2O - 3.81; KNO3 - 6.44; TR:PLANT_NUTRITIONAL_REGIME MgSO4·7H2O - 0.81; KH2PO4 - 1.83; NH4NO3 - 0.87; Fe-EDTA - 0.09; H3BO3 - 0.047; TR:PLANT_NUTRITIONAL_REGIME MnSO4·5H2O - 0.007; ZnSO4·7H2O - 0.0007; CuSO4·5H2O - 0.0008; (NH4)2MoO4 - TR:PLANT_NUTRITIONAL_REGIME 0.0005 TR:PLANT_GROWTH_STAGE vegetative stage #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Approximately 10 and 20 mg of ground dry leaf and root material, respectively, SP:SAMPLEPREP_SUMMARY were extracted with 1 mL methanol. After vortexing (3000 g, 30 s) and SP:SAMPLEPREP_SUMMARY centrifugation (12000 g, 4 °C, 10 min) of the suspensions, the resulted SP:SAMPLEPREP_SUMMARY supernatants were collected. The plant material residues were additionally SP:SAMPLEPREP_SUMMARY supplemented with 0.1 mL of deionized water. After a following vortex and SP:SAMPLEPREP_SUMMARY centrifugation cycle, the obtained supernatants were combined with the first SP:SAMPLEPREP_SUMMARY portions. The total extract volume was 1090 μL. Aliquots (30 μL) of the SP:SAMPLEPREP_SUMMARY resulted aq. methanolic extracts were freeze-dried under reduced pressure with SP:SAMPLEPREP_SUMMARY Labconco CentriVap centrifugal concentrator. The residues were sequentially SP:SAMPLEPREP_SUMMARY derivatized with methoxyamine hydrochloride in pyridine, and SP:SAMPLEPREP_SUMMARY N-methyl-N-(trimethylsilyl) trifluoroacetamide (MSTFA) according to the SP:SAMPLEPREP_SUMMARY established procedure (Leonova et al., 2020, SP:SAMPLEPREP_SUMMARY http://dx.doi.org/10.3390/ijms21020567). SP:PROCESSING_STORAGE_CONDITIONS 4℃ SP:EXTRACT_STORAGE -20℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY The samples (1μL) were injected with CTC GC PAL Liquid Injector (Shimadzu CH:CHROMATOGRAPHY_SUMMARY Deutschland GmbH, Duisburg, Germany) into GC2010 gas chromatograph coupled CH:CHROMATOGRAPHY_SUMMARY online to a quadrupole mass selective detector Shimadzu GCMS QP201 operating CH:CHROMATOGRAPHY_SUMMARY under the instrumental settings summarized in PR2.pdf CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Shimadzu GC-2010 CH:COLUMN_NAME Phenomenex ZB-5MS (30 m × 0.25 mm, 0.25 μm) CH:SOLVENT_A - CH:SOLVENT_B - CH:SOLVENT_C - CH:FLOW_GRADIENT - CH:FLOW_RATE 1 mL/min CH:COLUMN_TEMPERATURE 1 min at 40°C, ramp 15°C/min to 70°C, 1 min at 70°C, ramp 6°C/min to CH:COLUMN_TEMPERATURE 320°C, 12 min at 320°C CH:INJECTION_TEMPERATURE 250 CH:SAMPLE_INJECTION 1μm CH:ANALYTICAL_TIME 5.5-55 min #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Shimadzu QP2010 Plus MS:INSTRUMENT_TYPE Single quadrupole MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:MS_COMMENTS Untargeted GC-MS analysis The samples (1μL) were injected with CTC GC PAL MS:MS_COMMENTS Liquid Injector (Shimadzu Deutschland GmbH, Duisburg, Germany) into GC2010 gas MS:MS_COMMENTS chromatograph coupled online to a quadrupole mass selective detector Shimadzu MS:MS_COMMENTS GCMS QP201 operating under the settings summarized in PR2.pdf. The quality of MS:MS_COMMENTS the acquired chromatograms was assessed by verification of the baseline MS:MS_COMMENTS regularity, background MS noise, the symmetry, width and height of MS:MS_COMMENTS chromatographic peaks. The chromatograms were processed by AMDIS software MS:MS_COMMENTS (www.amdis.net/) to accomplish deconvolution of mass spectra, peak picking, MS:MS_COMMENTS calculation of Kovach retention indices (RI) and annotation of analytes. The MS:MS_COMMENTS further analysis relied on the untargeted approach, i.e. unbiased TIC-based MS:MS_COMMENTS identification of all signals with the signal to noise ratio (S/N) ≥ 3 and MS:MS_COMMENTS relative quantification via direct comparison of individual analyte abundances, MS:MS_COMMENTS derived as integral areas of corresponding peaks in extracted ion chromatograms MS:MS_COMMENTS built for characteristic signals (XIC, m/z ± 0.5 Da) in EI mass spectra. For MS:MS_COMMENTS this, the trimethylsilyl (TMS) and methyl oxime (MEOX)-TMS derivatives MS:MS_COMMENTS underlying all detected individual chromatographic peaks were annotated by MS:MS_COMMENTS retention indexes (calculated by retention time of C8–C20 alkanes, and EI-MS MS:MS_COMMENTS data - the results of spectral similarity search against available EI-MS MS:MS_COMMENTS spectral libraries such as NIST (https://webbook.nist.gov/chemistry/), GMD MS:MS_COMMENTS (http://gmd.mpimp-golm.mpg.de/), HMDB (https://hmdb.ca/), RIKEN Center for MS:MS_COMMENTS Sustainable Resource Science (http://prime.psc.riken.jp/Metabolomics MS:MS_COMMENTS Software/MS-DIAL/) and in-house spectral library. The quantitation results (i.e. MS:MS_COMMENTS integrated peak areas detected in each sample) were organized into a digital MS:MS_COMMENTS matrix, normalized to the dry weights of the samples, filtered to exclude the MS:MS_COMMENTS features not detected in ≥ 20% of the samples, and processed by statistical MS:MS_COMMENTS methods using the Metaboanalyst 5.0 (https://www.metaboanalyst.ca/). MS:ION_SOURCE_TEMPERATURE 240 MS:IONIZATION EI MS:IONIZATION_ENERGY 70eV #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak areas MS_METABOLITE_DATA_START Samples LY_cont_1 LY_cont_2 LY_cont_3 LY_Zn_1 LY_Zn_2 LY_Zn_3 LM_cont_1 LM_cont_2 LM_cont_3 LM_Zn_1 LM_Zn_2 LM_Zn_3 R_cont_1 R_cont_2 R_cont_3 R_Zn_1 R_Zn_2 R_Zn_3 Factors Plant_organs:Young_leaves | Treatment:Control Plant_organs:Young_leaves | Treatment:Control Plant_organs:Young_leaves | Treatment:Control Plant_organs:Young_leaves | Treatment:Zn Plant_organs:Young_leaves | Treatment:Zn Plant_organs:Young_leaves | Treatment:Zn Plant_organs:Mature_leaves | Treatment:Control Plant_organs:Mature_leaves | Treatment:Control Plant_organs:Mature_leaves | Treatment:Control Plant_organs:Mature_leaves | Treatment:Zn Plant_organs:Mature_leaves | Treatment:Zn Plant_organs:Mature_leaves | Treatment:Zn Plant_organs:Roots | Treatment:Control Plant_organs:Roots | Treatment:Control Plant_organs:Roots | Treatment:Control Plant_organs:Roots | Treatment:Zn Plant_organs:Roots | Treatment:Zn Plant_organs:Roots | Treatment:Zn RI1011_258_Unknown 19445 15736 135247 36219 3363 26446 Carbodiimide_2TMS 60930 51745 46602 90096 60336 109101 26706 33667 25851 39493 59766 50049 12489 11189 11463 11593 14263 12691 RI1015_126_Unknown 132144 16252 785398 47252 73822 37918 21853 155247 22125 24182 41366 76485 21860 17054 37939 42461 27278 27061 RI1018_117_Unknown 23831 1938 127960 11947 22977 25876 20549 8188 63670 5150 10999 10190 17143 5803 3160 Boric acid_3TMS 102669 72083 138884 17502 407828 530176 499629 Glycine_1TMS 36801 69748 711596 36380 271739 164628 212500 575998 168345 98356 58988 33887 86862 128227 132835 RI1029_132_Unknown 490704 366596 21948 26906 RI1033_184_Unknown 26160 16721 9734 67265 6468 34300 25945 1,2-Propylene glycol_2TMS 160600 271468 226195 32520 713808 65003 145086 180674 40814 47279 2054783 695501 12498 32581 25937 263082 26050 33662 RI1035_158_Unknown 11293 20240 6655 35947 29141 27745 11088 31624 20251 11874 41161 16007 6811 5191 7056 11865 14072 13902 N,N-Dimethylglycine_1TMS 1162232 1559910 1160053 1727923 1362211 1378664 495921 565079 470985 798265 610340 970679 318235 343757 287101 537351 557862 680297 Methyl-lactate_1TMS 16765 19781 15443 19285 24884 17814 33310 30519 24743 24325 15915 26837 7783 13576 9195 10108 11151 11592 Hydroxycarbamic_acid_1TMS 166874 151361 109514 156679 333685 168881 191459 243095 179141 172447 123993 287089 34183 19771 23325 42841 2082 10906 2-Hydroxypyridine_1TMS 124430 182608 73193 129457 256676 196478 234690 280862 232751 256882 413430 133350 49312 35491 18898 63292 21610 7120 Lactic acid_2TMS 1982 22594 1391 8925 994509 3592 291710 11517 384246 3362 RI1082_240_Unknown 4776 7519 8 5227 3729 4478 1485 731 1125 1799 592 2322 924 625 890 718 1061 776 RI1090_190_Unknown 316 443 19499 1330 2084 811 604 234 47 196 1302 1571 579 323 769 3128 550 494 Glycolic acid_2TMS 16997 22127 22465 32341 28783 8589 28088 31986 27385 47273 43714 35554 28655 29138 24977 33846 44736 42863 Alanine_2TMS 852552 279505 509087 278393 274400 146968 343425 231329 164808 110255 3931046 227815 34923 39690 44074 122950 55783 57359 1-Octanol_1TMS 11311 26591 20902 36228 43740 27791 36034 43657 38283 17413 29953 18784 17597 13864 23340 2-(2-Hydroxyethylthio)propionic acid_2TMS 1105441 31614 105152 37046 3653 2320 233640 10250 61952 43376 16504 20473 16341 110269 83797 RI1131_140_Unknown 1320235 1818900 3139718 3824341 4821271 2009037 4949369 6253978 3587948 3054975 3782269 5643381 2491829 2853529 2455205 4034053 2951405 4190598 RI1134_140_Unknown 1333003 1811765 9560440 3813055 4825855 2014642 4956876 6243256 3565777 3064475 4327361 5631659 2476397 2858292 2453807 4037935 2955726 4196310 RI1136_156_Unknown 26809 41663 44187 63649 43011 19813 80151 113370 105442 50775 2877 57691 78974 69813 57051 53618 55141 60544 RI1140_116_Unknown_(Alanine-derived) 45925 164916 238667 194728 186577 180466 193653 645725 256635 204847 57652 335786 389592 375155 327428 255104 181996 207866 RI1141_220_Unknown 613559 7032570 406032 177268 473175 48412 1387551 1076761 1040013 Glyoxylic acid_1MEOX_1TMS 356 2084 1885 3716 6143 3192 429 1228 8223 3139 2714 1075 344 3483 1935 3723 Oxalic acid_2TMS 11473 59954 10159 34186 30667 6791 67159 89843 70591 94977 304560 2515 31560 35720 30590 741 14015 786 Hydroxycarbamic_acid_2TMS 20765088 12697782 1353877 7038317 9507082 27146692 RI1156_219_Unknown 9382 34979 23818 6662 10645 10337 2461 5462 1190 209 159 N-Formylpiperidine 1055 3411 3229 6000 6410 2462 5701 4652 3613 4879 3200 4813 1883 1948 1080 1856 1667 1978 RI1167_152_Unknown 9998 9344 84169 6888 13303 10277 10263 11235 9570 12072 29723 13335 3022 1569 1356 2727 1893 2295 RI1178_119_Unknown 4439 2426 17891 10388 43379 10680 15201 17892 8350 10125 42017 45493 5575 6694 6208 13659 5153 6427 Phosphoric acid monomethyl ester 11905 16017 22631 31943 30786 24378 22015 21489 18230 19338 22586 22961 14273 13642 14995 11616 12008 12593 Isoleucine_1TMS 1231 2143 2897 7683 9531 9501 8620 11326 11672 RI1196_119_Unknown 14458 30470 3836 6501 2635 936 38136 700 2953 1188 10632 2172 1502 RI1205_146_Unknown 748 2195 366 2949 8105 1499 6452 239 6915 3972 2782 2439 1861 2207 3179 RI1211_102_Unknown 890 6652 12633 9630 11346 10570 4436 13135 11092 12601 27392 15438 6677 6833 5799 3306 6809 6329 Malonic acid_2TMS 878 1242 19781 1911 1406 518 1667 1994 1249 1488 613123 1989 980 727 918 1590 2144 1976 RI1212_184_Unknown 5279 2985 6574 6786 4129 9060 8372 9597 6055 6711 13105 6591 3676 3900 4423 3864 3283 3360 Valine_2TMS 27412 14648 13362 10820 12738 6556 24017 13171 10353 4182 3990515 3929 14320 14741 16437 54907 28050 29568 RI1223_191_Unknown Ethanolamine_3TMS 17649 6463 7572 28869 39476 64250 48677 69934 46780 64024 32162 56949 20526 22642 29838 8359 6983 10791 RI1242_116_Unknown 5969 1627 4457 7655 2352 2242 5748 3196 2514 2492 4615 3715 5234 Urea_2TMS 157789 69375 1851354 5818 961 18794 3015 67470 15150 14807 RI1250_133_Unknown 16737 14672 2603 16204 45989 15970 21259 44237 21897 21671 116815 45159 3008 5710 545 9535 8828 10798 Benzoic acid_1TMS 18234 18426 17547 6408 10572 6810 26301 44128 34726 20706 1629804 23738 14844 12104 37177 25025 27230 25604 RI1255_176_Unknown 4433 27821 35663 39460 33881 29367 16792 14883 6149 RI1257_176_Unknown 32861 RI1260_228_Unknown 11852 20758 15328 15963 17793 17419 9490 5681 4391 10448 7398 19398 4194 3150 4083 4357 5450 4207 RI1265_174_Amine 57478 40134 25121 53254 43836 49499 11933 14465 14423 13771 220886 24398 64797 51513 60441 33389 30571 27296 Octanoic acid_1TMS 2364 2291 2974 1865 5527 1175 1646 4551320 5898 2720 1700 2317 2101 1563 3160 Leucine_2TMS 2298 2627 2665 2201 2432 1343 3770 4869 4082 11261 6715 7479 Phosphate_3TMS 4665361 4546484 5008994 5355350 4118794 2628417 4369836 5333790 4834318 5472211 9426928 6442508 5148293 5307419 5586560 5550756 5898352 5687802 Glycerol_3TMS 268135 246679 279437 150083 197967 497292 281220 177481 276498 373607 6509875 343351 550822 546724 587874 716212 743240 734268 RI1282_140_Unknown 29939 11265 113662 28164 58704 36402 10056 73654 46969 30991 31916 49290 23887 18783 14332 7522 16326 22505 Hydroxycarbamic_acid_3TMS 97339 2938 12621 28017 4785 1037 Isoleucine_2TMS 4095 1557 3224 1323 1158 880 3260 562 818 539 5983414 1221 3358 4528 4889 16373 5936 5872 Nicotinic acid_1TMS 98964 88257 117863 84056 74610 61702 52096 63415 58996 44654 43564 62274 20299 17963 18901 24229 24732 25014 Proline_2TMS 642 1599 1076 653 73 139 292 391 385 Glycine_3TMS 4330259 RI1306_140_Unknown 10790 27411 47994 36525 56121 54390 25614 63107 40926 33639 26305 41179 21688 15211 16238 13351 11266 12556 RI1312_280_Unknown 162 1330 12268 4747 10740 5023 2138 9668 7716 4037 4711 6586 3805 2863 2271 1935 3342 3704 RI1314_105_Unknown 324126 230713 60689 123086 157182 416437 219791 127360 121645 187719 35853 289841 314 1164 Succinic acid_2TMS 166528 168216 179768 115598 101840 56657 188382 214523 175786 99990 2399538 134946 111883 103916 113004 63482 73691 73602 RI1319_283_Unknown 4990 5085 8147 6535 5553 7213 4223 3927 5174 1539 16775 2882 2020 1920 935 2465 2298 1931 RI1324_220_Unknown 26607 33661 13887 38441 34743 30853 23485 16356 13833 21257 6566 29076 13846 11369 12511 11474 14995 12904 Glyceric acid_3TMS 148389 154847 177950 177444 182409 88409 144561 173741 142309 211055 116294 335188 42936 41909 47406 98956 113977 115656 RI1331_184_unknown 176517 8921 866399 Uracil_2TMS 26840 1962 2380 355 12257 39675 484 211 315 45719 8938 9498 Itaconic acid_2TMS 101415 134165 29964 95786 54892 63593 18841 6598 7638 21399 26502 36254 8079 6888 9131 2792 2332 5078 Methylmaleic acid_2TMS 13932 14476 18921 27117 24631 15338 15518 18916 17119 21824 12950 27254 3804 2455 2574 1212 1271 1331 Fumaric acid_2TMS 28799 34181 32659 33684 28853 21108 42942 47186 38014 38788 5252365 57672 59241 55866 60741 55215 62819 57085 Alanine_3TMS 24946 21137 292429 59514 21556 47383 111534 44873 75677 42148 7438492 30982 41103 45485 39477 90435 176420 101720 p-Aminobenzoic acid_2TMS 26727 RI1361_278_Unknown 21801 24411 19139 17115 4791 8461 9208 83905 37959 1777 345 237 1863 RI1363_158_Unknown 29826 39036 50395 61569 47752 43166 39208 55458 36858 23024 66945 34712 13194 11972 12781 13051 14746 16661 1-Nitroso-3,5-dinitro-hexahydro-1,3,5-triazine 548360 332864 RI1367_133_Unknown 4521 8917 6033 5204 11547 3191 8937 7819 8764 18052 16658 12870 10551 9327 8915 4171 3170 3535 RI1370_117_Unknown 9302 11322 12152 11957 8936 8123 9080 10673 8144 8794 7007 2935 3247 3008 3566 3871 4809 4869 3,4-Dihydroxybutyric acid γ-lactone 3853 3191 4600 12823 7806 5883 1904 2011 2256 1755 5962 2891 760 483 448 1820 2246 2259 RI1377_229_Unknown 1422 829 1979 3139 2332 642 2800 5195 2673 3698 2138 3330 2806 2349 1787 1658 1609 1615 RI1382_140_Unknown 10935 2037 10879 15230 4265 18993 3874 9038 1104 4342 RI1388_116_Unknown 1005 16377 2009 4082 2484 5507 1254 1266 7973 842 1484 83 978 Thymine_2TMS 3703 6239 517 6053 39554 135 2154 1738 59262 16200 21412 RI1400_239_Unknown 2374 2764 2198 4956 2303 2773 2247 3173 2100 2740 9893 3065 4544 4867 4624 9395 9061 8971 RI1401_184_Carboxylic acid 8678 8679 7931 7650 6773 5202 6552 7678 7202 5840 3956 9630 3460 1788 2149 796 555 818 Glutaric acid_2TMS 6664 2118 758 4649 18108 1838 9363 9251 7055 8843 21984 5931 2917 3060 685 1255 1436 5280 3-Deoxytetronic acid (2,4-Dihydroxybutanoic acid)_3TMS 13484 15638 15570 14770 14771 9919 19161 21783 18966 19699 14576 24106 9786 10728 11314 12443 13931 13355 RI1415_160_Unknown 4032 4221 4212 3623 13927 2210 7074 7388 5820 6702 5251 233 162 2-Deoxytetronic acid (3,4-Dihydroxybutanoic acid)_3TMS 5725 5959 7216 9520 9417 6053 7956 8537 7658 11056 24455 13187 11275 11884 12297 14124 15416 14983 RI1434_257_Unknown 3109 5537 5792 8016 3891 4878 9307 8379 7890 10354 3341 11655 6253 7102 5392 5932 5256 5269 RI1436_243_Unknown 3960 4249 4451 7090 5843 6566 5468 7189 6802 7792 1628 12457 7617 7013 6715 4190 4941 4448 RI1440_98_Unknown 46305 42358 189003 103579 95637 39900 113761 140539 93448 60588 64827 102116 47201 53306 52646 52136 44108 48404 RI1448_132_Unknown 6114 14661 4397 16755 21126 23430 15025 27420 27821 23521 13381 20213 7828 6977 5066 5870 6766 7600 RI1451_295_Unknown 269 765 546 1883 1653 RI1453_98_Unknown 20489 22886 31162 29131 28704 22228 24072 35444 27590 10764 71799 28820 34089 37475 35335 17899 17936 16003 Decanoic acid_1TMS 2039 1153 919 892 2248 3575 3405 7318 1243 1461 13100 1575 1930 2616 1571 2104 1782 1804 RI1461_185_Unknown 6817 10798 11668 11961 11277 8659 11683 14460 12344 12421 205 12788 159 122 260 91 249 8 RI1461_255_Unknown 3897 9320 12455 21558 19606 21524 18857 23181 28061 32900 3359 38934 21463 18189 14648 7870 6424 5758 Citramalic acid_3TMS 4533 5882 6273 9979 7268 5095 5633 7330 5585 11254 2564 21069 1619 1733 1815 2774 3412 3271 RI1469_359_Unknown 673 4439 5358 7601 2278 8800 8605 5985 9565 10492 5702 4198 6931 6574 5921 2460 4214 3004 RI1473_140_Unknown 2554 8172 8082 6967 88 2042 18575 11567 11353 14684 1180 19048 7328 11930 9439 10603 10148 12002 Arabino-Hexos-2-ulose_4TMS 9485 10050 12625 11075 9009 7022 9331 8639 5216 6996 43019 10686 1033 1194 1246 1987 2821 3289 Malic acid_3TMS 98642 87690 104101 165539 82493 68525 128808 133039 107923 298424 3942812 377927 220880 225058 234737 239601 295444 284605 Pyroglutamic acid_1TMS 39713 302256 430088 1679839 1489869 1060879 33391 297102 214499 193351 1538375 731059 1084964 1227817 971215 208359 673442 632454 RI1499_160_Unknown 5113 9876 12185 21208 1485 14475 10740 17236 14980 18693 14512 24686 10626 11809 10298 3304 8393 8261 RI1500_85_Unknown 12281 8638 14961 8588 9524 12699 2790 13394 8606 4406 127067 6499 7197 7222 8246 4244 6120 8595 RI1502_280_Unknown 9742 11915 17458 21148 12249 6915 16448 22411 20820 10760 2592 16992 1144 900 727 474 394 385 N-acetyl-serine_2TMS 184 974 3840 22826 21690 15883 1123 4583 2951 4033 13306 7141 12614 13376 13140 16880 20748 22055 Salicylic acid_2TMS 3292 2823 569 85098 71982 64503 6495 4446 3442 37577 10796 46225 5408 4867 26862 126348 135045 136499 Adipic acid_2TMS 3743 6435 4772 2839 7620 4716 5422 17239 1253 3211 8145 4910 9431 8691 5486 17514 14649 12321 Pyroglutamic acid_2TMS 2008381 984942 169328 2196655 836315 1773778 830395 120321 233675 366523 12710371 657426 1085802 1171116 1633306 2449593 1260825 1270524 RI1519_241_Unknown 546924 113848 3050 57423 39421 RI1523_132_Unknown 61076 37180 2566 34728 31672 241205 30991 63906 86345 27220 58169 49069 57701 171270 78025 100430 RI1526_174_Unknown 57415 84444 14931 56336 24953 24131 7143 2356 2122 4769 9653 14603 1957 1566 1966 1404 2806 1630 RI1528_217_Unknown 5887 4517 5284 3277 2667 1753 1730 2277 1396 1765 2402 1187 1309 1456 1596 419 870 806 RI1530_199_Unknown 5139 5180 6415 4017 4792 2183 5190 6648 5772 5987 3953 5110 2068 2190 2125 2589 2849 2431 5-Methylcytosine_2TMS 1179 989 1523 13543 6762 7182 1824 2398 1396 5012 14295 9402 8636 9041 8957 34622 31448 32167 RI1537_447_Uracil derivative 7832 7452 18411 8850 6851 5102 19046 9546 8458 13031 2274 31984 9648 15021 10478 7888 8671 8513 RI1538_132_Unknown 14 476 3542 3503 3321 6266 5576 5455 Erythronic acid_4TMS 29530 31171 34231 47138 37760 27476 33550 40747 35452 59292 1160202 84866 11883 10883 12767 22386 24501 24628 RI1543_188_Unknown 35563 26348 28727 16718 21408 8604 19330 22581 17544 19874 8446 16407 922 1540 1431 926 815 496 RI1549_219_Unknown 19280 18436 20371 40263 72681 24842 13710 14797 13527 17531 20458 32015 10116 9689 10843 6978 8241 7719 RI1554_188_Unknown 23007 17595 18313 10835 14164 6196 13692 14831 12346 14043 88851 10407 3522 3239 2376 8510 5118 5149 RI1555_140_Unknown 7318 9611 15084 7101 4275 5059 14271 5126 7359 4109 619704 953 8609 6302 15014 32744 25277 25833 Threonic acid_4TMS 200874 195145 228875 362242 195779 173120 131100 131217 91403 128226 105209 195252 14880 15179 20621 54080 70107 69149 RI1559_241_Unknown 36601 24812 18413 13823 14058 RI1567_132_Cinnamaldehyde 126209 115424 120992 213207 132239 120332 332268 290039 222757 233236 12582 233776 157817 180110 174037 198720 146616 183082 RI1572_117_Unknown 7748 7469 7079 6351 5662 3046 6082 8023 5284 5436 7962 6357 4098 4237 4900 2175 1935 2456 RI1573_110_Unknown 342 4570 3916 3926 4780 5233 287 15597 1635 19278 1603 1673 1307 3733 4168 4072 α-Hydroxyglutaric acid_3TMS 1763 3076 2938 3915 4225 2514 2927 3399 2692 2931 5006 3887 2557 2459 2921 5233 7130 6576 Proline [+CO2]_2TMS 2529 24 3524 252 2304988 1376 408 3991 1271 13152 13225 12216 RI1583_167_Unknown 4239 4195 4824 3616 3833 3054 5101 6806 5992 5790 20403 5424 13738 16322 15627 10236 10030 7729 RI1592_262_Unknown 35660 42155 38463 31866 29031 16735 59362 66336 53547 49602 11375867 62490 77580 79437 85099 45852 52227 50884 RI1596_342_Unknown 3797 4713 5270 8758 8109 9396 8044 9613 9813 12008 6342 9626 6028 5938 6059 2475 2498 2623 RI1597_353_Unknown 317 660 1134 3559 2608 3-Hydroxy-3-methylglutaric acid_3TMS 1313 1327 1715 5680 5772 4270 3536 4077 2427 5091 7074 6774 3015 2992 3271 6459 8097 7398 Pimelic acid_2TMS 1119 1557 1047 1984 1315 1589 2208 3138 1747 1722 15035 2045 3291 3470 4282 2979 3271 3537 RI1602_248_Unknown 2245 3160 3014 3504 3558 2777 4076 4779 4037 3845 3387 4064 59 34 58 RI1613_144_Unknown 3442 3174 6055 12707 7460 5217 4644 5606 4081 2344 123325 5884 3500 3608 3451 6061 6440 7373 Arabinonic acid-1,4-lactone_3TMS 12355 11264 10483 26760 21460 20392 6515 7514 4650 9085 70205 13576 35131 34070 37398 35780 44901 44600 p-Hydroxybenzoic acid_2TMS 7691 5782 7811 8525 8403 5039 8644 11903 8608 7353 26705 9940 13390 13172 15400 15998 17549 17442 RI1626_202_Unknown 7558 6257 7426 4051 9064 3010 6539 6403 5569 5903 1569 557 611 830 683 372 885 617 RI1629_246_Unknown 1237 1399 1257 4519 3055 2359 1823 1898 1490 2059 3053 2828 1735 1772 1565 5912 6051 6192 Xylonic acid-1,4-lactone_3TMS 8044 6706 10600 17139 9703 7422 6566 7385 5020 4088 519564 7163 7003 7330 6847 17508 20033 21952 RI1636_132_Unknown 7824 8041 38586 14034 18021 9285 16232 14109 12634 14176 105213 21404 5328 5601 5840 6101 8679 8223 RI1643_226_Unknown 541 2050 1761 4962 4059 4337 4243 6953 3921 3939 6782 3871 4076 4546 RI1646_355_Unknown 4313 6175 8176 10622 8353 6712 9899 12892 11920 8808 15130 Ribonic acid-14-lactone_3TMS 1046 1232 2005 12661 6535 7516 1080 2424 1189 2190 3886 4561 777 326 116 460 534 850 RI1646_245_Unknown 6287 5892 7081 9104 8134 5716 3546 3748 2655 4113 5582 4405 7844 7540 9886 6348 7322 6762 RI1650_202_Indol-derivate 3756 4079 5226 3749 7161 1870 5568 6883 5678 5799 1287 4771 718 185 Dodecanoic acid_1TMS 2577 11023 12495 20161 18128 13429 19315 29181 16120 21003 13059 23226 15101 12456 13140 11338 11948 12293 RI1656_217_Carbohydrate 26069 38887 30319 38143 32988 31980 38443 54750 48963 29504 39536 47818 13671 8283 8477 5060 6068 4985 RI1657_202_Indol-derivate 4405 3915 5239 4252 7775 1550 6307 7821 5534 6520 442 5170 288 375 165 272 405 682 RI1666_140_Unknown 37410 36438 43265 50492 6828 57211 95021 47608 60037 67871 43885 56200 32755 40098 37219 42586 30719 35738 RI1673_217_Carbohydrate 6573 10544 12680 15748 14257 16098 16390 20356 18506 16678 34368 26364 9993 7766 7485 5247 4588 4405 RI1678_141_Unknown 604 6481 5804 10807 8110 9363 7373 9556 11767 13715 890 2541 3131 2051 3408 1204 1267 1608 RI1688_132_Unknown 26345 33893 115484 55583 82976 20100 45300 82904 68127 56939 50846 123599 4650 2427 2693 23173 10796 70133 Xylitol_5TMS 94827 102842 117593 126761 105356 78505 77406 86183 74783 68979 125664 73719 75441 68518 77970 57434 74591 71149 RI1696_217_Carbohydrate 15393 15455 16255 23448 20312 19384 21967 23774 20887 20760 31138 28140 20364 19728 4795 14659 16336 16614 RI1703_157_Unknown 4818 7499 1249 9616 8074 5572 15495 21545 18773 17830 311 16935 1751 1484 1315 1617 1696 1648 RI1707_132_Unknown 1103893 708026 RI1716_217_С5-Sugar alcochol 5287 4790 5996 9460 6903 6442 5741 7246 5734 5215 9446 5951 5361 4790 6168 5184 6273 6459 Ribitol_5TMS 6534 11293 13499 14405 8088 8335 15645 22805 11543 14706 11724 16733 8161 6920 7907 19428 22243 22152 Glycerol-2-phosphate_4TMS 6464 7416 7562 10404 6965 5138 10390 11740 11400 9403 7605 10071 5902 7091 7645 7896 5553 6531 RI1725_208_Unknown 32910 15760 9479 15358 25605 3910 13999 26760 5304 19670 47 RI1726_357_Unknown 1449 1278 1069 1738 729 930 5602 2752 3067 3606 1305 3474 189 79 113 190 150 238 RI1730_Lyxonic acid-1,4-lactone or Arabinonic acid γ-lactone_3TMS 21798 21447 26362 50786 39160 36100 16657 20865 14748 23246 13346 31179 3905 4345 4176 4282 4290 5100 RI1731_215_Unknown 12962 14067 16367 30113 24667 19745 15519 18791 16345 20077 5095 24293 2922 2831 3009 2465 3093 3148 RI1733_186_Unknown 1714 1952 1647 2762 1782 2261 1163 1330 1648 1095 3055 1602 12759 13450 14308 7724 9525 9179 RI1735_217_Carbohydrate 14124 12398 14619 13183 11592 8645 16008 17644 15068 16089 17021 21724 6671 7134 7756 7405 9887 9243 RI1743_140_Unknown 42681 40997 233 41750 5307 18857 54410 9104 29079 28371 14306 18635 7944 16236 17510 14401 13379 15217 RI1744_215_Unknown 7318 9168 10432 12036 14548 5987 18250 50090 19540 16077 18084 918 985 836 RI1745_233_Unknown 25851 22798 22683 16989 18177 24575 20588 22977 20165 22077 23035 24017 2111 2210 1918 11 3132 3240 RI1747_333_Sugar-derived acid 3308 3091 3444 3295 2320 1719 2525 2792 2861 3969 23705 5430 6006 6244 9044 6216 7634 7350 Aconitic acid_3TMS 35890 66623 98251 72305 52560 33363 100563 197456 188749 105467 4130290 144259 1804 805 902 8685 799 584 Arabinose_1_1MEOX4TMS 140043 1439 1586 1405 3464 3789 3142 Glycerol-3-phosphate_4TMS 545380 570740 666197 408774 383851 244461 707661 978857 809840 441580 85115 509629 89086 85995 91840 36304 44818 42193 Arabinose_2_1MEOX4TMS 20456 17648 17347 20895 13049 14261 14210 20317 14423 24420 36109 34298 3190 2933 4029 6361 8603 7630 RI1764_217_C5-Carbohydrate 12845 12204 15228 34009 27546 24523 19963 24550 20040 20859 4929660 35385 81849 85069 87627 38462 40881 42334 RI1767_332_Unknown 15079 15053 14622 19171 15696 12970 12588 14873 12458 13287 9392 17888 6047 5600 6486 3326 3593 3874 Arabinonic acid_5TMS 216530 246706 237487 211188 174314 85541 217744 290646 244839 270308 54072 358791 27169 8176 30490 29545 32768 601 RI1776_292_C5-Sugar-derived acid 9677 9362 10299 24328 15344 12121 10915 15966 11511 20329 18807 28903 8928 8025 11059 29343 32617 30669 RI1778_253_Unknown 17867 18426 22013 22213 20488 16001 22612 31786 30382 27462 1181 29059 624 731 739 RI1781_290_Unknown 43410 9752 2834 1223 14317 810 2137 3343 272114 1103 1128 2736 2989 1458 971 1041 RI1782_217_C5-Carbohydrate 18622 12660 12851 18239 20846 14619 11181 10787 7925 12810 56731 15342 5468 8018 5214 6061 7576 7448 p-Coumaric acid_2TMS 10778 6519 11271 17110 14805 9917 7157 7354 5394 14202 1092 19496 824 583 665 710 592 471 RI1785_312_Unknown 12404 6917 7611 4298 2269 2631 22394 5693 8390 9083 4182 4796 1196 1248 1152 2935 2166 2279 Azelaic acid_2TMS 8394 8213 7749 9697 10493 8047 9109 13426 10739 13823 37651 17318 18999 20849 23532 21747 25523 24213 RI1797_292_Sugar-derived acid 6933 6537 6326 22812 20444 13691 7250 7019 5567 13985 19002 25906 29214 28481 35493 32895 39687 38039 Fructofuranose_1_5TMS 11291 10397 17200 65074 47437 37734 19632 24633 17290 35613 141337 51724 47729 44282 54441 114455 132623 386113 RI1802_314_Unknown 1554 771 264 16708 934 5942 352 3054 1180 480 Fructofuranose_2_5TMS 29665 23626 44638 184835 136929 100790 37528 38501 27390 89897 285358 137046 134969 117523 146529 331217 405826 385967 RI1808_437_C6-Carbohydrate 15346 13101 22128 107057 74041 48451 19922 20712 16025 47103 151233 68996 80200 72364 89834 213563 255425 226973 Shikimic acid_4TMS 95949 94691 110562 344609 223411 178003 69410 78070 64720 100626 122839 260508 68489 60316 74555 161498 194820 189947 RI1813_214_Unknown 3325 1821 2229 10805 7681 6890 2487 4225 2685 3765 48749 9394 6078 6906 7335 10731 10692 11657 Citric acid_4TMS 11457 15991 755870 34233 8711 10210 27452 6126 168380 10865 14691373 32620 4709 4346 4137 12694 19601 18824 Isocitric_acid_1_4TMS 16156 19862 18389 26372 20864 15529 45910 68553 57221 54859 14713161 68439 1715 1226 1075 18176 25806 2524 RI1822_203_Unknown 7067 7730 6163 8144 12931 6936 11998 11623 10663 12265 17002 12077 2568 2849 2696 2298 3014 2764 Isocitric_acid_2_4TMS 8788 11640 10902 10596 8352 4487 32629 41617 41352 27203 17546 34140 813 409 238 128 268 265 RI1830_382_Unknown 2565 3603 3475 3891 3055 4019 4119 3394 3656 5293 3429 4535 2187 2367 2523 2673 2821 2641 RI1833_349_Unknown 12570 13836 4859 9932 10256 18794 16431 18508 17867 13718 2391 18123 55 53 59 200 127 150 RI1835_369_Unknown 6985 8020 10409 9109 8580 6636 19152 22655 21295 12223 42 15371 1100 932 991 953 1016 851 RI1838_132_Unknown 11166 6984 12036 17539 5407 12703 15805 13547 26715 27059 17826 32580 23022 24027 23251 18233 28144 28417 RI1839_261_Unknown 6159 6242 4999 6438 18037 4698 8824 9734 9128 8749 4435 9879 880 933 1015 1430 1574 2079 RI1844_261_Unknown 8634 10334 9548 12203 17774 8774 14850 17955 15276 15376 6602 18074 2460 2560 2654 3104 3357 3413 RI1846_188_Unknown 10764 11308 12033 23030 16918 10420 26052 27825 21774 31047 3465 38180 10581 12443 12920 13121 14646 14951 Myristic acid_1TMS 5321 10276 5724 20323 22450 13573 19646 39461 11503 20660 14528 19550 16372 13049 9478 11558 11050 13087 Quinic acid_5TMS 12750 7893 6440 39043 6460 4423 5406 3596 3772 2052 17621 2417 10731 9916 10563 6967 9091 8114 RI1855_233_Unknown 12497 14679 14040 18022 26394 12772 22478 26153 22790 19331 39103 25841 3331 3597 3306 4337 4593 5222 Adenine_2TMS 761204 81078 219 148462 497 57408 279229 671 821 32091 212 69574 203 16353 92986 187409 103780 44011 RI1859_245_Unknown 10376 9006 8802 42424 31334 25365 13928 12266 9604 33719 16354 54987 21611 19800 24798 49412 50491 49471 RI1860_204_Unknown 3217 1812 3420 10816 8484 4498 1312 5321 2820 5752 64648 12301 5047 4802 4023 15219 1419 1310 RI1862_233_Unknown 11676 12884 11906 14776 24282 11752 19047 21602 19679 20163 38669 21502 2297 2367 2578 3219 3663 4210 RI1865_174_Unknown 1969 4861 3372 45472 2821 1472 1612 1879 RI1870_292_Sugar-derived acid 32758 31600 25053 38468 34402 23654 39287 39594 33007 35158 8188 40133 13987 14096 16541 6711 8012 7438 RI1871_143_Unknown 18087 89378 RI1872_355_Unknown 7653 9768 10522 12887 10177 9021 17703 21107 18897 11272 6134 16457 188 421 239 109 66 167 Gluconic acid δ-lactone_4TMS 3828 1207 4118 9494 9130 7331 6053 6387 4240 11867 24275 9781 4353 3914 3954 79462 112467 109436 RI1880_186_Unknown 9585 6152 216 4120 56 1333 6085 397 1390 1667 5760 552 641 1118 894 492 760 733 RI1881_217_Unknown 10741 7948 11302 23080 26854 18565 7273 9603 8868 13190 46324 16083 17821 15756 16978 48829 68214 67085 RI1886_204_Unknown 2979 2001 3907 11270 8485 8982 7347 9224 5351 8328 191231 10827 13306 11733 12621 31679 8756 42857 RI1889_217_Sugar-derived acid 3129 1659 3668 14691 16794 14586 4877 3377 4109 9084 8696 7007 3970 3947 2492 80410 114405 114043 RI1891_204_Carbohydrate 10494 7177 9870 31867 19810 19014 13131 13850 15098 10513 128973 13194 13306 11445 832 30931 40546 41776 RI1893_233_Unknown 7652 8707 7169 10124 15933 8272 13475 15063 12759 14165 14856 15304 1941 1714 1755 2089 2572 2429 RI1896_204_C5-C6-Carbohydrate 15701 18387 18214 31272 22604 26242 29394 41081 33970 18777 129528 29588 7621 4909 4498 7262 1555 3165 RI1898_233_Unknown 6991 7830 6598 8327 15569 6661 12230 13201 12834 11559 13228 12713 1462 1407 1404 1936 1920 1938 Glucaric acid-1,4-lactone_4TMS 5027 4796 4677 27332 7613 6347 27826 7003 974 7236 5078 1260 970 2150 5973 6362 RI1907_217_Sugar-derived acid 9583 8133 7696 15447 14430 7944 4295 4353 3721 5138 9821 5474 4992 4745 5012 3813 4846 5380 RI1915_275_C6-Carbohydrate 559 316 336 2649 3728 2713 285 27 1048 1135 6648 1104 773 1400 733 6180 27742 26481 RI1918_132_Unknown 41930 23469 60163 43755 58779 12536 12189 43850 4721 4304 6412 7801 10838 9091 8084 RI1921_300_Unknown 1775 1878 1812 3137 3149 2229 2500 2946 2755 2352 4104 3797 2674 2357 2540 3008 3502 3320 RI1922_319_C5-C6-Carbohydrate 1093 645 984 892 1026 1003 1089 1609 963 1729 8987 484 4247 3882 4788 4227 5610 5210 RI1929_319_Sugar alcochol 5631 4496 8561 15944 11187 8605 5698 8373 52355 6815 33713 7556 5481 5376 5938 10643 13123 11885 RI1930_204_C5-C6-Carbohydrate 54476 45743 70773 162389 107400 86675 124063 153509 188973 156200 111701 227240 922 1806 901 2881 3353 3029 trans-2-hydroxy-Cinnamic acid_2TMS 66790 36048 66708 112795 77024 61135 42936 41287 34856 86155 8645 128716 6838 5837 6052 6962 8185 7063 Fructose_1_1MEOX5TMS 41622 34453 57211 233213 154989 116879 50046 52312 41322 102831 564990 160909 169780 153428 182716 419308 502498 487048 RI1941 Unknown 59160 38126 45853 50971 3799 20518 106247 25988 39029 45550 37926 29524 14011 16098 17050 20341 18346 17909 Fructose_21MEOX5TMS 51398 44052 66179 316539 221582 152462 65673 68019 49309 142226 322838 216808 231325 210268 255599 551608 672615 660631 n-Valeric acid (n-Pentanoic acid)_1TMS 7293 9154 9503 9657 14639 14160 10879 17357 7448 11820 19482 15607 10803 11318 12087 14124 14733 15397 RI1947_204_C5-C6-Carbohydrate 9775 9297 13259 24017 18187 13928 23945 39969 34295 27855 29936 34330 9756 410 10341 843 975 305 RI1947_230_Unknown 1554 1920 47 8991 377 4977 746 308 1005 1238 5212 1750 4269 5526 6750 3702 4346 3648 RI1949_361_Carbohydrate 1245 1083 1430 9650 6457 4514 2063 1728 1246 3994 41738 6572 6933 6403 8841 19395 26051 22288 RI1952_319_Carbohydrate 2918 3558 4115 5447 5588 4593 5665 7733 7237 7169 167887 7370 2946 2378 2258 1648 1601 1577 RI1957_333_Sugar-derived acid 3468 3049 2181 2180 1888 1134 945 829 272 11683 50105 1515 2052 131 1004 43801 56117 54356 RI1959_174_Unknown 18334 59713 61599 328 55405 14646 64069 16772 36 38562 34159 31472 15582 14829 Lysine_4TMS 10774 57116 121233 11239 6602 186 33777 8024 31394 50794 40036 8478 5611 RI1970_217_Sugar-derived acid 2076 1764 6109 3495 6325 5588 2285 2308 2133 7187 9403 2744 2184 2757 3460 49563 66792 70382 RI1974_217_Sugar-derived acid 2121 1802 1487 3377 6334 5277 2413 2416 2239 7360 7372 2579 2100 2640 1662 50870 66269 77976 cys-Caffeic acid 21446 20515 26684 50932 31105 27930 26055 27960 22751 19293 19427 27204 1435 1141 1064 7635 9653 99 RI1975_204_Carbohydrate 7573 6431 8269 20376 15427 15616 12682 15999 11081 13452 319102 17825 12570 11275 13459 14906 18466 18378 Galactose_1MEOX, 5TMS 5606 4707 8080 15934 14532 8893 8120 5180 2425 16511 7652567 24395 6502 5667 6652 54317 59245 55934 RI1984_333_Sugar derived acid 1630 1545 1423 5289 4114 2400 2165 2259 1963 4774 96245 6591 2055 1968 112 2525 3403 2665 Mannose_1MEOX, 5TMS 4182 4850 5994 24164 16538 11614 5859 6814 4493 11442 1308 27411 15090 13465 15068 42521 43656 44135 RI1988_292_Sugar-derived acid 10594 8184 6686 18752 3683 19386 3141 10085 8490 4014 160052 18126 12548 2681 18575 647890 852332 839830 RI1989_174_Amine 6398 2053 2605 15221 11430 6399 1232 5985 3175 4471 Gluconic acid_6TMS 2577 1640 3534 19949 32906 26878 2411 2704 4748 64471 132044 20283 11919 13019 21136 773360 997295 964101 Glucose_1_1MEOX, 5TMS 28644 26337 32394 149539 98115 79220 37327 40229 31459 92972 3491195 117249 142675 131941 154935 510393 598124 593520 RI1995_293_Unknown 2694 4524 6122 6242 5558 9666 6974 6252 6712 7504 12785 7430 3465 3769 3958 7416 7174 8682 RI1999_219_Phenolic compound 5981 5540 6012 8203 6448 4980 11462 14146 12290 8126 218010 10578 350 405 504 503 911 1291 RI2001_105_Unknown 3579 3512 3720 12342 10045 8130 7975 8306 9494 10431 7773 10622 5221 4515 5177 13368 18903 18326 RI2006_333_Sugar-derived acid 7874 5585 2115 8597 6092 3126 2475 2561 1377 4466 857 5148 2684 2254 3862 10207 14065 13566 Glucose_2_1MEOX, 5TMS 16642 13099 13305 51088 35648 26316 14989 15909 10901 29054 3262065 43099 42063 37358 45500 76867 89510 87463 Palmitelaidic acid_1TMS 3526 3332 1798 2639 8923 6614 5517 7341 3523 3191 2177 5239 2384 3159 1666 2249 3569 2295 RI2019_204_Carbohydrate 2016 2560 4259 1239 3471 2773 10548 13919 11755 9011 3023 5736 5037 4222 381 187 336 333 RI2024_204_Carbohydrate 793 819 959 1309 1155 929 2976 3296 2591 3172 846 4303 52 162 158 266 211 104 RI2024_132_Unknown 1235 4758 15759 14873 33006 14561 639 5806 3765 11324 4505 5010 RI2027_294_Unknown 1134 1954 1866 8673 4987 5190 10174 13064 10953 9010 217 12271 53 57 1 RI2031_174_Amine 19461 286254 4835 RI2034_333_Sugar-derived acid 7241 6764 1314 8093 5846 4916 10014 8929 4414 4665 138480 5433 4672 3643 6041 8681 11972 11821 RI2035_361_Carbohydrate 35237 27101 32192 154296 93856 76810 40912 40227 34896 71906 10306827 107286 131325 122862 164246 232638 273521 262213 RI2037_174_Amine 9208 22973 Palmitic acid_1TMS 547928 534016 608955 729534 660936 549993 700361 1153876 856159 772489 1054964 958535 568695 496004 545884 591012 617697 611599 RI2053_267_Unknown 1694 2841 2609 5127 8434 103 9590 5619 10048 61 423 279 RI2057_132_Unknown 29120 36801 44263 49162 17954 31468 83317 32442 51408 89553 295079 44754 30030 27378 30687 23946 20970 19349 RI2066_204_Carbohydrate 136810 168643 150704 177106 144525 143632 305081 424756 362836 180651 8395 256770 11995 7588 6214 3266 2798 2556 RI2071_355_Phenolic compound 245 180 188 520 531 6096 12 6550 99 122 58 3 376 168 85 Oleanitrile 3739 Myo-inositol_6TMS 120569 83392 118716 240250 231721 142360 43902 60932 52978 61104 14784428 110633 124173 118090 135647 229707 283411 257435 Ferulic acid_2TMS 38130 39540 28955 60654 42381 30624 44511 49610 53431 33305 11737 51169 8152 7894 8502 7517 8579 8559 N-Acetyl-α-D-glucosamine_4TMS 8871 8618 9348 11735 11831 9376 8708 12649 10337 10306 29949 13350 11756 10634 12737 15400 19052 18104 RI2087_204_Unknown 1496 2067 1528 1840 2099 2227 2243 3446 2824 2612 1563 3266 2014 1732 2107 2355 2881 2556 RI2093_132_Unknown 121992 33605 RI2096_264_Adenine_derivate 37563 61863 43516 62716 25961 37147 29303 24718 47366 53811 7142 46551 27625 35627 40321 65693 63301 61349 Benzenedicarboxylic acid derivative 4443 11564 7283 23563 16589 12178 19897 30598 18626 21970 13060 27133 15117 13091 13469 16827 15884 17668 RI2105_210_Unknown 25791 61897 8391 106683 28905 43710 124545 181701 82746 32261 31374 27892 18720 8891 RI2108_327_Unknown 836 1757 1387 3853 3512 2997 2431 3642 1903 2675 482 4077 1214 500 639 737 583 719 RI2114_174_Amine 11886 21800 35157 29944 25610 26325 7784 435 11617 12532 6895 8574 6738 RI2116_204_Carbohydrate 17893 21901 12250 19672 16091 14216 50962 62768 61183 28212 2922 43285 1406 2492 1911 1256 1206 825 trans-Caffeic acid_1_3TMS 591487 618904 684747 885189 698111 493530 962980 1235318 1168370 684165 6940 1056692 10210 6341 5667 3932 3956 4501 RI2129_204_Carbohydrate 12084 13726 17134 21173 19781 17342 28538 44058 36987 28007 34613 29642 4097 325 134 509 649 286 Heptadecanoic acid_1TMS 2994 4457 4316 9070 8661 7514 7412 13255 7517 8718 9102 9514 6981 6129 7067 7839 9168 9602 trans-Caffeic acid _2_3TMS 2933 1854 58083 10091 25963 5721 112124 230517 212581 89770 2427 82122 1012 652 810 132 340 148 RI2146_369_Unknown 8115 6228 5838 15627 13248 17152 14540 19026 10264 12198 14376 14806 10360 9196 10795 15114 14971 15003 RI2157_140_Unknown 52440 90234 284 195558 126008 161271 29028 224247 142811 72198 627 140831 43940 43890 39779 11653 33745 30373 Phytol_1TMS 83955 124250 166960 135752 104798 123290 233464 476807 534601 337665 4027 392303 3916 2807 2812 1488 1245 1344 RI2161_140_Unknown 17797 16997 466 195687 126349 19022 16750 224374 142936 12139 183 141226 43985 43952 39842 13411 34166 30639 RI2163_387_Unknown 831 4405 21800 9266 11887 7539 2943 27220 15363 12177 7147 22608 16870 9926 11768 3769 8988 9767 RI2170_249_Unknown 6503 6095 8213 13324 11307 8358 31339 40124 31637 27312 828 31804 133 116 515 323 RI2170_140_Unknown 16320 29381 22861 41690 28626 38005 11007 25797 24791 30943 14688 29687 17408 18421 16487 5534 14344 13591 RI2172_204_Carbohydrate 114487 107928 139172 238347 146784 160355 523691 510967 394464 434244 252970 372940 3934 3702 3654 3487 3340 4326 Glycerophosphoglycerol_5TMS 49896 22137 18089 19312 18415 9202 18216 23386 14333 25455 40941 27576 27924 28560 30591 4765 6236 6144 RI2189_276_Unknown 8843 9709 593 23308 7706 11158 8076 3773 6418 8353 5201 5756 630 1034 984 270 959 294 RI2191_299_Phosphate 17211 17427 12109 27361 25235 25887 16371 21868 17103 19444 31542 24118 9554 9821 10223 5879 5844 6219 Linoleic acid_1TMS 80552 88981 94324 58608 50778 46030 72748 91707 81940 63453 153646 72779 129413 136469 147722 135312 145653 139570 RI2197_174_Amine 88833 α-Linolenic acid_1TMS 75032 96122 103721 81365 69425 59225 2142 4070 4033 1325 4426 123093 7819 4624 4138 4620 4784 4987 trans-9-Octadecenoic acid_1TMS 91033 118047 131290 18275 245700 17155 101169 108310 81523 100816 116140 148728 7140 10622 11093 15248 8696 15503 RI2203_140_Unknown 4840 4677 111 8006 8621 5293 2548 13731 9007 3690 41395 7167 12644 13217 10284 5104 13531 11436 Oleic acid_1TMS 4973 11313 12918 18268 23237 17049 16885 19000 15148 11448 18934 23420 12846 10545 11042 15172 15758 15426 RI2110_132_Unknown 6758 13373 14127 15982 10483 18341 15957 19168 20803 23618 11726 20525 7894 9121 7906 2963 5984 5917 RI2214_204_Carbohydrate 50734 65949 48297 46570 32566 22673 49390 52988 44214 67746 19901 52060 9715 10335 10525 8526 10135 9279 RI2220_131_Unknown 23693 4978 81274 61685 121630 67394 4133 83235 84604 43725 10214 1531 1823 Stearic acid_1TMS 101803 92673 86148 314456 245531 273914 158078 432807 157615 212115 134113 255238 140711 61951 61689 89518 87374 112508 RI2227_204_Carbohydrate 29868 25699 30588 42513 31629 24153 25526 30711 22324 26210 20285 26394 11455 12098 12574 12185 14756 14345 RI2228_158_Unknown 3975 5301 244 6226 1403 3214 3513 774 1590 1906 5449 1098 117 987 1224 618 889 795 RI2229_219_Unknown 2143 4575 13024 11357 7690 5971 6183 12149 12357 8837 195 12268 1838 131 1421 408 219 366 RI2235_140_Unknown 5279 5699 682 8959 5153 4521 4114 7473 5326 3040 250 3232 10337 12035 8242 4231 10813 9641 RI2239_174_Amine 27862 47636 37466 881 29187 1542 7596 1711 17111 7739 15884 RI2245_204_Oligosaccharide derived acid 3594 3022 3073 3204 4008 2611 8295 8535 11069 7230 3132 7182 35 28 32 43 85 41 RI2247_174_Amine 247 RI2256_326_Unknown 1703 1794 2780 17723 11826 8506 4159 4716 3729 15945 7998 25024 7433 7553 9446 23940 32125 31517 RI2270_204_Carbohydrate 1775 2377 2810 3672 2498 2414 3466 5735 7465 1709 3598 592 1300 1980 1858 1317 1858 1664 RI2273_204_Unknown 5239 4369 1420 5161 3611 6345 11509 13452 9958 9798 7446 8070 10924 9992 11486 14421 19952 5031 RI2273_159_Unknown 1891 1511 1779 5159 2784 3829 2377 2844 2238 1835 10745 2541 6063 6547 6736 8300 10419 9574 2-O-Glycerol-α-d-galactopyranoside_6TMS 1151356 1189220 1140427 1272484 1731728 1302675 1444106 1327481 1088779 2354139 64801 2362636 61341 52766 54945 109345 135462 129661 RI2311_204_Disaccharide 2629 2556 3667 4628 14021 3551 6440 16506 13012 5502 7046 17309 655 467 357 496 467 209 RI2317_140_Unknown 12035 21479 120 28690 23408 24078 10127 35515 32366 22371 1304 14547 6315 7121 6720 1783 5588 4684 RI2320_204_Disaccharide 24106 27291 26201 38804 30498 23664 39914 50306 37015 46140 39771 52370 15674 14629 16229 17850 23158 20990 9-Octadecenamide 40384 129825 223411 143607 246212 145938 107524 273543 191062 208630 67915 279544 137117 107865 125086 65072 84224 90025 RI2332_415_Unknown 5379 2013 22129 7524 7564 5288 1448 16268 7934 7155 663 11164 6102 3150 3331 498 2095 3221 RI2336_217_Sugar-derived acid 19494 20691 21769 50441 29923 21687 28007 36577 27249 27396 118536 35875 54719 50983 59096 49450 66080 62172 Dehydroabietic acid_1TMS 31194 31971 33186 55083 25469 29822 26029 100750 3123 36590 20808 35698 31987 15699 18903 26935 48999 37327 Diethylhexyl adipate (DEHA) 69829 32166 71782 125703 117542 57980 118742 197658 132716 168477 102399 174360 95023 82542 83751 87447 99885 98417 RI2356_361_Disaccharide 5600 7254 9880 8192 10628 6990 5097 7909 6760 5133 4116 8275 3436 3383 3506 1864 1939 1769 Myo-Inositol phosphate_1_7TMS 300305 248028 203240 332552 316853 193409 284040 324132 281354 272216 172066 312359 147744 159049 168939 76159 96564 93120 Oleic acid amide_1TMS 28610 4040 29710 12152 48042 15891 2253 1198 15532 8717 8978 RI2368_157_Unknown 4142 5061 4944 15898 11430 8597 16257 20363 15213 9824 200 12116 407 961 538 1178 1267 1113 1,8-dihydroxyanthraquinone_2TMS 15374 14120 15482 18568 23697 15228 26895 29108 25441 27450 4957 30742 234 5706 121 9935 11530 3101 RI2374_204_Disaccharide 63511 57741 85741 101270 84632 62287 332462 414046 331508 283924 1385 289847 4305 3306 3381 2712 3312 2680 RI2377_174_Amine 5721 6533 29002 24144 33771 21278 9167 4227 13179 10025 13244 RI2387_295_Unknown 2040 2932 2018 3966 4025 3449 3970 4635 3929 4747 43645 5333 2341 2560 3079 2405 2677 2821 Uridine_3TMS 324798 235967 353327 563126 547041 339284 170592 229577 180322 296749 308391 392967 167596 181836 207636 350273 487609 453321 RI2391_204_Disaccharide 27351 25431 28717 32614 28717 22400 37768 50168 43848 33887 65562 45900 6187 5982 7452 8946 13046 291 Arachidic acid_1TMS 9565 9170 10552 27847 27952 26178 24462 34620 20254 23265 18317 29625 18786 17365 18573 25315 26728 26981 Myo-Inositol phosphate_2_7TMS 4072 3634 719 2298 1848 2893 643 754 1617 1822 226 453 589 1096 1224 998 376 446 RI2430_427_Unknown 4095 6106 11112 18403 20728 18784 13395 25111 12308 16445 17638 17586 9264 8423 9829 8952 37768 13489 RI3433_136_Unknown 4970 3028 1246 32 9233 1060 644 12981 851 2525 7754 1824 774 RI2440_204_Disaccharide 70262 66045 103921 126493 128455 101537 145166 165733 134906 125393 112699 140133 21330 2698 24677 28694 39111 37901 RI2443_361_Disaccharide 52306 43921 28826 41915 30268 32645 35209 26318 26336 29421 13886 27221 11818 8054 4743 7724 6999 10583 RI2453_217_Disaccharide 1000 1760 6019 1903 4629 2621 1497 3788 2054 1324 4433 3566 1193 498 409 338 883 864 RI2472_219_Disaccharide 10725 12435 12256 39759 29410 17308 12958 16229 11915 10693 4369 16184 2092 539 2267 358 640 1936 RI2477_361_Disaccharide 101867 86618 94663 49456 46481 30214 31229 34362 29107 21737 65839 23243 24908 26615 28634 13682 18655 18315 RI2481_361_Disaccharide 31220 31097 34872 124049 86138 57887 36841 45770 34730 35332 43658 49189 1712 645 2009 1439 2239 1794 RI2483_377_Unknown 418 162 89 1877 3856 2655 627 552 554 4302 425 1624 580 475 555 16610 25440 24193 RI2504_361_Disaccharide 1294 1486 2440 8841 3387 2882 2261 5538 1949 5092 3742 3245 13690 8077 13143 2068 990 4419 1-Monopalmitoylglycerol_1TMS 134209 118400 131966 121376 153803 80760 125878 174084 147521 135902 187454 135555 140253 122581 133802 212137 126359 118119 2-Hydroxysebacic acid_2TMS 1666 1491 1606 14 4524 2803 1555 2019 1574 4477 56770 5312 45338 47174 56700 219585 282818 279455 RI2529_361_Disaccharide 1961 1837 5985 9125 5791 5673 2053 5070 3176 2503 9045 5816 9111 7075 7798 2385 3840 3490 RI2528_236_Unknown 2739 2090 1609 47 8226 7456 2844 2981 1939 3617 49 2361 1131 1860 1946 157 2187 173 RI2532_173_Unknown 1999 1522 1918 2008 3228 2062 2232 185 2526 2894 6628 2613 13902 4750 5489 19437 23981 24158 Adenosine_4TMS 1045861 695450 528523 1210617 613061 576983 391244 354038 329282 474659 1235590 416894 264136 281814 296356 3470 2447 259810 Sucrose_8TMS 1996304 1807815 3078336 24254057 11001287 10364857 3720400 4397255 3741014 7364097 43280595 9921720 6920475 7179613 7493041 6926483 8289272 7977092 Docosanoic acid_1TMS 4732 6559 7073 14024 12871 10219 9273 12532 8953 11090 1160 16251 14569 15961 19082 25136 31177 28749 RI2561_217_Disaccharide 4911 4281 3901 29763 12797 7692 4319 14328 4998 6672 23292 11671 9274 7705 6851 31699 24727 25239 Delta(9)-tetrahydrocannabinolic acid_1TMS 7588 22839 22982 40693 37927 27480 36301 55948 37316 51166 37508 48937 26177 22354 24395 27560 31719 29187 RI2568_204_Disaccharide RI2579_361_Disaccharide 2835 6411 4875 16232 21425 23318 8940 9503 8433 18339 103318 6571 13748 19861 19200 9917 15120 15338 RI2592_204_Disaccharide 18270 17007 23103 55266 41021 28246 72640 94589 99540 72519 17180 94063 1210 2132 2205 2685 3442 3260 RI2600_204_Disaccharide 1253 3278 3503 36216 19248 17741 48364 56800 36014 81864 11803 91340 1384 1442 1833 2361 2627 2857 RI2615_361_Disaccharide 464 250 297 3103 2242 2047 919 1607 1897 2441 5435 2993 5936 7104 7918 11252 14623 14975 RI2619_361_Disaccharide 206 966 61 3582 1345 1957 742 804 22211 243 14987 12323 16411 9273 11084 10788 RI2621_411_Unknown 693 1582 2283 4096 5323 4899 4735 5808 5072 6251 13436 9403 8104 8627 10818 12515 13690 13096 RI2628_204_Disaccharide 1351 113 2484 5603 3726 1774 10658 12684 11720 9951 6151 11801 2978 2996 3579 2213 2969 2404 2-Oleoylglycerol_2TMS 54746 51227 51745 33231 37627 21346 36831 49820 49478 32969 96840 36378 68491 75835 77721 84296 90475 86353 1-Monooleoylglycerol_2TMS 30575 29461 74076 66245 113847 39656 70363 91036 77844 75775 185061 43413 27647 32179 30952 45353 56798 48165 RI2635_204_Unknown 13870 13371 12307 16326 15829 7593 18284 18295 15822 19296 627376 23513 2829 2259 4741 249 4403 3664 RI2636_393_Lysolipid 6477 6657 7964 6461 210 3600 11202 13359 12759 10437 3731 12732 9 699 613 743 1291 854 Guanosine_5TMS 48416 8641 56250 435665 119243 248676 13897 159 459 39135 51047 57527 170 6472 7039 2367 2762 2325 1-Monostearateglycerol_2TMS 14311 12749 16103 27296 42676 25171 21469 24272 21933 32491 61109 26720 23493 12074 11163 74327 12297 11551 RI2656_204_Disaccharide 31246 38284 55725 83696 62109 46150 147451 201142 222163 163755 285196 15024 22433 16593 21335 16592 26274 20536 RI2657_361_Disaccharide 11478 15558 18518 10353 9223 7615 11311 17395 17893 13348 464647 10678 9166 6693 8013 7499 11097 9310 RI2663_204_Disaccharide 39555 45424 58112 120728 89302 67671 206366 279145 319473 197739 304241 254062 22388 16520 22275 16466 25858 20459 RI2668_204_Disaccharide 31275 43453 58188 96847 77823 50549 219035 279318 234141 212463 16478 223744 7907 3690 4201 3388 5108 5258 Trehalose_8TMS 33 62 679 225 61 120 235 413 505 584 2063 404 1233 1377 1172 3537 3484 3267 RI2680_204_Di-or-oligosaccharide 126083 156768 160795 153040 118729 101890 251471 294104 253579 141925 1060 146780 15621 10598 10812 7412 7735 6700 Lignoceric acid (Tetracosanoic acid)_1TMS 8612 12250 15597 18022 17380 13235 15376 21195 19672 21143 28425 26159 21312 25192 30633 32431 37180 33122 RI2694_204_Di-or-oligosaccharide 6155 5863 10869 24136 23333 14752 69574 77848 77903 72719 4860345 76381 27 71 151596 374 459 464 RI2703_361_Disaccharide 5805 6244 6694 10752 7816 5631 8773 796 9860 10751 18054453 6488 11444 10021 11889 33443 45951 45219 RI2733_204_Di-or-oligosaccharide 90917 97802 141427 237209 199125 142381 874272 1113569 886012 819405 5726 907276 5505 5903 9364 12306 1750 16696 RI2745_219_Unknown 2452 2730 4817 3263 3375 3639 915 2654 1846 1761 4260 1710 638 39 776 217 417 602 RI2750_204_Di-or-oligosaccharide 44592 43323 40679 52757 42835 33351 51384 74169 59061 38894 33007 37155 7873 8585 8958 11351 16985 17822 RI2763_204_Di-or-oligosaccharide 9511 9981 7127 9323 8274 7710 17574 18318 14227 14659 3140 15436 4007 1323 4212 1725 5277 4341 RI2777_204_Di-or-oligosaccharide 11202 10993 16176 24451 20907 17728 103937 106095 83201 91191 3396 107493 2186 4448 6243 4921 8056 6141 RI2783_204_Di-or-oligosaccharide 368511 438588 459532 399295 331706 287802 808808 899467 810843 403651 6892 489843 26935 16544 14141 5375 6611 6456 RI2798_204_Di-or-oligosaccharide 8795 14725 17733 13481 14289 11454 42795 60072 56371 35532 15597 30885 4302 487 430 4907 6621 6189 RI2813_204_Di-or-oligosaccharide 1799 268182 275624 224204 198834 151103 44141 443288 572591 382474 1490 30343 111063 837 964 1536 1474 1639 RI2824_204_Di-or-oligosaccharide 20367 50143 65234 57870 45182 31794 92061 153094 139696 106985 3192 87880 22910 2547 814 1705 2832 2607 Stigmastane 34 113 46 96 60 42 144 154 167 126 3915 434 1872 1707 2054 2078 2488 2411 RI2829_299_Phosphoconjugated_compound 10720 7722 6755 7876 7165 2703 7623 7758 7110 11041 12919 13510 10780 10035 12004 3490 4534 5583 Hexacosanoic acid_1TMS 7651 14886 19348 10948 10672 7906 108 16308 15444 12223 2665 13515 2744 2172 2544 3491 3654 3542 RI2837_204_Oligosaccharide 9702 13797 9838 21245 11450 11396 35642 32934 27285 34168 5452 21632 11438 3137 2265 1999 3163 629 RI2847_200_Unknown 49 527 126 573 703 714 1304 955 1029 1747 252 1351 53 34 74 20 2 27 RI2864_204_Di-or-oligosaccharide 5592 4185 5750 20596 9336 13284 15682 29622 20043 15272 54188 19780 38818 35765 45062 218906 299423 289681 RI2872_204_Oligosaccharide 2607 4109 3856 6067 5809 4095 20221 27933 21640 17643 1596 22897 1475 1703 4729 6403 3369 3067 RI2887_204_Oligosaccharide 176640 218778 228469 490252 474987 463095 376509 425248 348147 1297427 19795 1287942 39452 34340 28484 31464 32699 32859 RI2891_502_Unknown 1701 2614 3411 6500 5840 4992 5981 9157 7272 6720 218 8460 537 40 397 430 785 676 RI2898_467_Unknown 1732 5045 9193 12970 11902 9037 18543 31669 30716 20953 13410 25179 928 602 275 259 226 181 RI2898_361_Di-or-oligosaccharide 2238 1726 4436 4846 3772 66565 3966 65842 5363 19551 6722 192757 4229 237 305 91 254 342 RI2932_361_Di-or-oligosaccharide 1576 2438 2799 7085 8336 5721 5776 5075 4974 22954 26725 28380 554 2968 3701 1133 2596 2871 RI2939_91_Unknown 2406 1915 1965 13101 9186 7558 7079 8281 7634 7644 37 9454 503 519 437 926 1096 1313 RI2962_481_Unknown 4029 9873 15558 14200 14132 10008 21025 26684 25367 18681 29233 2682 16 69 57 27 54 Ergosta-7-en-3-beta-ol_1TMS 3334 5043 5400 4214 4665 3232 3748 5510 4518 5566 6184 5514 3197 3537 3983 2351 3064 2533 Stigmasterol_1TMS 82524 105019 130919 100085 98660 66669 90318 135096 113335 111856 112237 122964 58061 64617 72954 60551 86489 71455 RI3089_361_Oligosaccharide 3708 3205 2433 28780 21028 13245 1003 943 1004 2462 16759 22989 8693 9304 10691 3833 5678 5772 β-Sitosterol_1TMS 12994 17377 22249 11732 10408 6702 22671 32074 30716 21625 24881 23716 14160 18490 19167 5146 7270 5043 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention time, min alkane-based retention index quantitated m/z PubChem ID KEGG ID RI1011_258_Unknown 5.21 1011.2 258 Carbodiimide_2TMS 5.23 1012 186 160435 C01566 RI1015_126_Unknown 5.3 1014.9 126 RI1018_117_Unknown 5.37 1017.6 117 Boric acid_3TMS 5.44 1020.8 221 7628 C12486 Glycine_1TMS 5.61 1027.7 132 750 C00037 RI1029_132_Unknown 5.65 1029.1 132 RI1033_184_Unknown 5.76 1033.7 184 1,2-Propylene glycol_2TMS 5.77 1033.9 117 1030 C00583 RI1035_158_Unknown 5.79 1034.8 158 N,N-Dimethylglycine_1TMS 5.92 1040.4 58 673 C01026 Methyl-lactate_1TMS 6.06 1046 89 11040 - Hydroxycarbamic_acid_1TMS 6.11 1048.1 206 16639161 - 2-Hydroxypyridine_1TMS 6.44 1061.7 152 8871 C02502 Lactic acid_2TMS 6.79 1076 117 107689 C00186 RI1082_240_Unknown 6.95 1082.2 240 RI1090_190_Unknown 7.14 1090 190 Glycolic acid_2TMS 7.35 1098.9 177 757 C00160 Alanine_2TMS 7.69 1112.9 116 5950 C00041 1-Octanol_1TMS 7.71 1113.7 187 957 C00756 2-(2-Hydroxyethylthio)propionic acid_2TMS 8.03 1126.7 132 548277 - RI1131_140_Unknown 8.14 1131.2 140 RI1134_140_Unknown 8.2 1133.7 140 RI1136_156_Unknown 8.26 1136 156 RI1140_116_Unknown_(Alanine-derived) 8.34 1139.4 116 RI1141_220_Unknown 8.35 1140 220 Glyoxylic acid_1MEOX_1TMS 8.42 1142.6 218 760 C00048 Oxalic acid_2TMS 8.49 1145.5 190 971 C00209 Hydroxycarbamic_acid_2TMS 8.65 1152.2 132 16639161 - RI1156_219_Unknown 8.76 1156.6 219 N-Formylpiperidine 8.88 1161.7 84 17429 - RI1167_152_Unknown 9.02 1167.1 152 RI1178_119_Unknown 9.28 1177.7 119 Phosphoric acid monomethyl ester 9.47 1185.5 241 13130 - Isoleucine_1TMS 9.54 1189.1 86 6306 C00407 RI1196_119_Unknown 9.72 1195.8 119 RI1205_146_Unknown 9.96 1205.2 146 RI1211_102_Unknown 10.11 1211.2 102 Malonic acid_2TMS 10.11 1211.3 233 867 C04025 RI1212_184_Unknown 10.13 1212 184 Valine_2TMS 10.26 1217.2 144 6287 C00183 RI1223_191_Unknown 10.42 1223.2 191 Ethanolamine_3TMS 10.65 1232.1 174 700 C00189 RI1242_116_Unknown 10.9 1242.1 116 Urea_2TMS 11.07 1248.9 189 1176 C00086 RI1250_133_Unknown 11.11 1250.1 133 Benzoic acid_1TMS 11.19 1253.3 179 243 C00180 RI1255_176_Unknown 11.23 1254.7 176 RI1257_176_Unknown 11.28 1257.4 176 RI1260_228_Unknown 11.36 1259.8 228 RI1265_174_Amine 11.5 1265.3 174 Octanoic acid_1TMS 11.6 1269.1 117 379 C06423 Leucine_2TMS 11.67 1272 158 6106 C00123 Phosphate_3TMS 11.72 1273.7 299 1061 C00009 Glycerol_3TMS 11.79 1276.4 205 753 C00116 RI1282_140_Unknown 11.93 1281.7 140 Hydroxycarbamic_acid_3TMS 12.13 1289.9 132 16639161 - Isoleucine_2TMS 12.24 1294 158 6306 C00407 Nicotinic acid_1TMS 12.33 1296.9 180 938 C00253 Proline_2TMS 12.36 1299 142 145742 C00148 Glycine_3TMS 12.51 1304.3 174 750 C00037 RI1306_140_Unknown 12.54 1305.7 140 RI1312_280_Unknown 12.71 1312.1 280 RI1314_105_Unknown 12.76 1314.3 105 Succinic acid_2TMS 12.82 1316.6 247 1110 C00042 RI1319_283_Unknown 12.9 1319.6 283 RI1324_220_Unknown 13 1323.7 220 Glyceric acid_3TMS 13.18 1330.4 292 752 C00258 RI1331_184_unknown 13.22 1331.9 184 Uracil_2TMS 13.35 1337.1 241 1174 C00106 Itaconic acid_2TMS 13.5 1342.9 183 811 C00490 Methylmaleic acid_2TMS 13.65 1348.9 259 Fumaric acid_2TMS 13.74 1352.4 245 444972 C00122 Alanine_3TMS 13.86 1357 188 5950 C00041 p-Aminobenzoic acid_2TMS 13.9 1358.7 281 978 C00568 RI1361_278_Unknown 13.95 1360.7 278 RI1363_158_Unknown 14 1362.5 158 1-Nitroso-3,5-dinitro-hexahydro-1,3,5-triazine 14.09 1365.9 132 535289 - RI1367_133_Unknown 14.12 1367.3 133 RI1370_117_Unknown 14.19 1370 117 3,4-Dihydroxybutyric acid γ-lactone 14.23 1371.4 247 95652 - RI1377_229_Unknown 14.38 1377.3 229 RI1382_140_Unknown 14.51 1382.3 140 RI1388_116_Unknown 14.65 1387.7 116 Thymine_2TMS 14.89 1397.2 255 1135 C00178 RI1400_239_Unknown 14.96 1399.8 239 RI1401_184_Carboxylic acid 14.98 1400.9 184 Glutaric acid_2TMS 15.11 1405.8 160 743 C00489 3-Deoxytetronic acid (2,4-Dihydroxybutanoic acid)_3TMS 15.25 1411.6 103 192742 - RI1415_160_Unknown 15.35 1415.8 160 2-Deoxytetronic acid (3,4-Dihydroxybutanoic acid)_3TMS 15.76 1432.1 233 150929 - RI1434_257_Unknown 15.81 1434 257 RI1436_243_Unknown 15.85 1435.7 243 RI1440_98_Unknown 15.95 1439.8 98 RI1448_132_Unknown 16.14 1447.5 132 RI1451_295_Unknown 16.24 1451.2 295 RI1453_98_Unknown 16.29 1453.5 98 Decanoic acid_1TMS 16.39 1457.5 117 2969 C01571 RI1461_185_Unknown 16.47 1460.6 185 RI1461_255_Unknown 16.49 1461.3 255 Citramalic acid_3TMS 16.66 1468.2 247 441696 C00815 RI1469_359_Unknown 16.68 1469.2 359 RI1473_140_Unknown 16.78 1473 140 Arabino-Hexos-2-ulose_4TMS 16.88 1477.2 234 159630 - Malic acid_3TMS 17.12 1486.9 233 222656 C00149 Pyroglutamic acid_1TMS 17.36 1496.4 84 7405 C01879 RI1499_160_Unknown 17.41 1498.6 160 RI1500_85_Unknown 17.46 1500.6 85 RI1502_280_Unknown 17.49 1501.8 280 N-acetyl-serine_2TMS 17.52 1503.1 116 65249 - Salicylic acid_2TMS 17.55 1504.2 267 338 C00805 Adipic acid_2TMS 17.57 1504.9 111 196 C06104 Pyroglutamic acid_2TMS 17.83 1516 156 7405 C01879 RI1519_241_Unknown 17.91 1519.3 241 RI1523_132_Unknown 18.01 1523.6 132 RI1526_174_Unknown 18.07 1525.9 174 RI1528_217_Unknown 18.13 1528.7 217 RI1530_199_Unknown 18.15 1529.5 199 5-Methylcytosine_2TMS 18.26 1534 254 65040 C02376 RI1537_447_Uracil derivative 18.32 1536.7 447 RI1538_132_Unknown 18.37 1538.7 132 Erythronic acid_4TMS 18.42 1540.9 292 2781043 C21593 RI1543_188_Unknown 18.47 1542.9 188 RI1549_219_Unknown 18.62 1549.1 219 RI1554_188_Unknown 18.74 1554 188 RI1555_140_Unknown 18.77 1555.3 140 Threonic acid_4TMS 18.84 1558.5 292 5460407 C01620 RI1559_241_Unknown 18.87 1559.6 241 RI1567_132_Cinnamaldehyde 19.06 1567.4 132 RI1572_117_Unknown 19.17 1572.3 117 RI1573_110_Unknown 19.18 1572.5 110 α-Hydroxyglutaric acid_3TMS 19.21 1573.8 247 439939 C03196 Proline [+CO2]_2TMS 19.3 1577.6 142 145742 C00148 RI1583_167_Unknown 19.42 1582.7 167 RI1592_262_Unknown 19.64 1591.9 262 RI1596_342_Unknown 19.73 1595.9 342 RI1597_353_Unknown 19.75 1596.6 353 3-Hydroxy-3-methylglutaric acid_3TMS 19.81 1598.9 247 1662 C03761 Pimelic acid_2TMS 19.88 1601.9 155 385 C02656 RI1602_248_Unknown 19.88 1601.9 248 RI1613_144_Unknown 20.12 1612.7 144 Arabinonic acid-1,4-lactone_3TMS 20.34 1622.2 217 17723 - p-Hydroxybenzoic acid_2TMS 20.37 1623.8 267 RI1626_202_Unknown 20.41 1625.5 202 RI1629_246_Unknown 20.49 1629.1 246 Xylonic acid-1,4-lactone_3TMS 20.5 1629.5 117 439799 C02753 RI1636_132_Unknown 20.66 1636.4 132 RI1643_226_Unknown 20.82 1643.3 226 RI1646_355_Unknown 20.88 1645.9 355 Ribonic acid-14-lactone_3TMS 20.88 1645.9 117 111064 C02674 RI1646_245_Unknown 20.88 1646 245 RI1650_202_Indol-derivate 20.97 1649.9 202 Dodecanoic acid_1TMS 20.99 1651 257 3893 C02679 RI1656_217_Carbohydrate 21.1 1656 217 RI1657_202_Indol-derivate 21.13 1656.9 202 RI1666_140_Unknown 21.34 1666.3 140 RI1673_217_Carbohydrate 21.49 1673.1 217 RI1678_141_Unknown 21.62 1678.6 141 RI1688_132_Unknown 21.84 1688.4 132 Xylitol_5TMS 21.93 1692.5 307 6912 C00379 RI1696_217_Carbohydrate 22.02 1696.2 217 RI1703_157_Unknown 22.18 1703.4 157 RI1707_132_Unknown 22.27 1707.7 132 RI1716_217_С5-Sugar alcochol 22.45 1716.1 217 Ribitol_5TMS 22.55 1720.7 217 6912 C00474 Glycerol-2-phosphate_4TMS 22.57 1721.2 299 2526 C02979 RI1725_208_Unknown 22.66 1725.4 208 RI1726_357_Unknown 22.68 1726.4 357 RI1730_Lyxonic acid-1,4-lactone or Arabinonic acid γ-lactone_3TMS 22.75 1729.7 217 RI1731_215_Unknown 22.79 1731.4 215 RI1733_186_Unknown 22.82 1733 186 RI1735_217_Carbohydrate 22.87 1735.5 217 RI1743_140_Unknown 23.05 1743.4 140 RI1744_215_Unknown 23.06 1744.1 215 RI1745_233_Unknown 23.08 1744.9 233 RI1747_333_Sugar-derived acid 23.13 1747.1 333 Aconitic acid_3TMS 23.13 1747.5 229 643757 C00417 Arabinose_1_1MEOX4TMS 23.3 1755 307 439195 C00259 Glycerol-3-phosphate_4TMS 23.38 1758.8 299 439162 C00093 Arabinose_2_1MEOX4TMS 23.38 1758.9 307 439195 C00259 RI1764_217_C5-Carbohydrate 23.5 1764.5 217 RI1767_332_Unknown 23.56 1767 332 Arabinonic acid_5TMS 23.59 1768.4 292 122045 C00878 RI1776_292_C5-Sugar-derived acid 23.75 1776 292 RI1778_253_Unknown 23.77 1776.7 253 RI1781_290_Unknown 23.86 1780.9 290 RI1782_217_C5-Carbohydrate 23.89 1782.4 217 p-Coumaric acid_2TMS 23.93 1784.4 293 1549106 C06738 RI1785_312_Unknown 23.94 1784.9 312 Azelaic acid_2TMS 24.13 1793.7 317 RI1797_292_Sugar-derived acid 24.21 1797.4 292 Fructofuranose_1_5TMS 24.24 1798.7 217 439709 C02336 RI1802_314_Unknown 24.31 1801.9 314 Fructofuranose_2_5TMS 24.42 1807 217 439709 C02336 RI1808_437_C6-Carbohydrate 24.43 1807.9 437 Shikimic acid_4TMS 24.45 1808.5 204 8742 C00493 RI1813_214_Unknown 24.54 1813 214 Citric acid_4TMS 24.56 1814.1 273 311 C00158 Isocitric_acid_1_4TMS 24.64 1818.1 273 1198 C00311 RI1822_203_Unknown 24.73 1822.3 203 Isocitric_acid_2_4TMS 24.85 1827.9 273 1198 C00311 RI1830_382_Unknown 24.89 1829.9 382 RI1833_349_Unknown 24.96 1833.3 349 RI1835_369_Unknown 25 1835 369 RI1838_132_Unknown 25.05 1837.6 132 RI1839_261_Unknown 25.08 1839 261 RI1844_261_Unknown 25.19 1844.3 261 RI1846_188_Unknown 25.22 1845.7 188 Myristic acid_1TMS 25.22 1846.1 285 11005 C06424 Quinic acid_5TMS 25.36 1852.4 345 6508 C00296 RI1855_233_Unknown 25.41 1854.9 233 Adenine_2TMS 25.47 1858.2 264 190 C00147 RI1859_245_Unknown 25.48 1858.8 245 RI1860_204_Unknown 25.52 1860.2 204 RI1862_233_Unknown 25.55 1862 233 RI1865_174_Unknown 25.62 1865.4 174 RI1870_292_Sugar-derived acid 25.73 1870.7 292 RI1871_143_Unknown 25.74 1871.1 143 RI1872_355_Unknown 25.76 1871.8 355 Gluconic acid δ-lactone_4TMS 25.89 1878.5 319 7027 C00198 RI1880_186_Unknown 25.93 1880 186 RI1881_217_Unknown 25.96 1881.4 217 RI1886_204_Unknown 26.06 1886.4 204 RI1889_217_Sugar-derived acid 26.15 1888.9 217 RI1891_204_Carbohydrate 26.15 1891 204 RI1893_233_Unknown 26.2 1893.2 233 RI1896_204_C5-C6-Carbohydrate 26.26 1896.2 204 RI1898_233_Unknown 26.3 1897.8 233 Glucaric acid-1,4-lactone_4TMS 26.37 1901.5 217 122306 - RI1907_217_Sugar-derived acid 26.48 1907.1 217 RI1915_275_C6-Carbohydrate 26.64 1915.4 275 RI1918_132_Unknown 26.7 1917.9 132 RI1921_300_Unknown 26.75 1921 300 RI1922_319_C5-C6-Carbohydrate 26.78 1922.2 319 RI1929_319_Sugar alcochol 26.91 1928.8 319 RI1930_204_C5-C6-Carbohydrate 26.94 1930.1 204 trans-2-hydroxy-Cinnamic acid_2TMS 27 1933.7 293 637540 C01772 Fructose_1_1MEOX5TMS 27.03 1934.8 217 439709 C02336 RI1941 Unknown 27.14 1940.7 140 Fructose_21MEOX5TMS 27.19 1942.9 217 439709 C02336 n-Valeric acid (n-Pentanoic acid)_1TMS 27.21 1944.4 299 7991 C00803 RI1947_204_C5-C6-Carbohydrate 27.27 1947.4 204 RI1947_230_Unknown 27.28 1947.1 230 RI1949_361_Carbohydrate 27.31 1949.3 361 RI1952_319_Carbohydrate 27.37 1952.4 319 RI1957_333_Sugar-derived acid 27.46 1956.7 333 RI1959_174_Unknown 27.51 1959 174 Lysine_4TMS 27.61 1964.6 174 5962 C00047 RI1970_217_Sugar-derived acid 27.73 1969.7 217 RI1974_217_Sugar-derived acid 27.73 1970.6 217 cys-Caffeic acid 27.76 1972.3 219 1549111 C01481 RI1975_204_Carbohydrate 27.82 1975.3 204 Galactose_1MEOX, 5TMS 27.91 1979.6 319 439357 C00984 RI1984_333_Sugar derived acid 27.99 1983.9 333 Mannose_1MEOX, 5TMS 28 1984.3 319 18950 C00159 RI1988_292_Sugar-derived acid 28.08 1988.4 292 RI1989_174_Amine 28.08 1988.5 174 Gluconic acid_6TMS 28.13 1990.7 333 10690 C00257 Glucose_1_1MEOX, 5TMS 28.13 1990.5 319 5793 C00031 RI1995_293_Unknown 28.26 1997.5 293 RI1999_219_Phenolic compound 28.29 1999.1 219 RI2001_105_Unknown 28.32 2000.8 105 RI2006_333_Sugar-derived acid 28.42 2005.7 333 Glucose_2_1MEOX, 5TMS 28.45 2007.2 319 5793 C00031 Palmitelaidic acid_1TMS 28.62 2015.8 117 5282745 - RI2019_204_Carbohydrate 28.69 2019.2 204 RI2024_204_Carbohydrate 28.79 2024.8 204 RI2024_132_Unknown 28.8 2024.8 132 RI2027_294_Unknown 28.83 2026.5 294 RI2031_174_Amine 28.92 2031.1 174 RI2034_333_Sugar-derived acid 28.97 2033.8 333 RI2035_361_Carbohydrate 29.01 2035.3 361 RI2037_174_Amine 29.04 2037 174 Palmitic acid_1TMS 29.12 2041.4 313 985 C00249 RI2053_267_Unknown 29.35 2052.9 267 RI2057_132_Unknown 29.43 2056.9 132 RI2066_204_Carbohydrate 29.61 2066.1 204 RI2071_355_Phenolic compound 29.71 2071.1 355 Oleanitrile 29.77 2074.5 122 Myo-inositol_6TMS 29.82 2076.9 305 892 C00137 Ferulic acid_2TMS 29.92 2082.1 338 445858 C01494 N-Acetyl-α-D-glucosamine_4TMS 29.94 2082.8 173 RI2087_204_Unknown 30.02 2087.1 204 RI2093_132_Unknown 30.15 2093.5 132 RI2096_264_Adenine_derivate 30.2 2096.2 264 Benzenedicarboxylic acid derivative 30.24 2098.3 221 RI2105_210_Unknown 30.38 2105.4 210 RI2108_327_Unknown 30.44 2107.9 327 RI2114_174_Amine 30.54 2113.6 174 RI2116_204_Carbohydrate 30.58 2115.7 204 trans-Caffeic acid_1_3TMS 30.77 2124.9 219 689043 C01197 RI2129_204_Carbohydrate 30.86 2129.5 204 Heptadecanoic acid_1TMS 30.95 2134.3 327 10465 - trans-Caffeic acid _2_3TMS 31.02 2137.6 219 689043 C01197 RI2146_369_Unknown 31.17 2145.6 369 RI2157_140_Unknown 31.41 2157.7 140 Phytol_1TMS 31.45 2159.7 143 5280435 C01389 RI2161_140_Unknown 31.48 2161.4 140 RI2163_387_Unknown 31.52 2163.2 387 RI2170_249_Unknown 31.64 2169.5 249 RI2170_140_Unknown 31.66 2170.4 140 RI2172_204_Carbohydrate 31.7 2172.1 204 Glycerophosphoglycerol_5TMS 31.87 2181.2 357 439964 C03274 RI2189_276_Unknown 32.03 2189.3 276 RI2191_299_Phosphate 32.07 2191.1 299 Linoleic acid_1TMS 32.1 2192.7 337 5280450 C01595 RI2197_174_Amine 32.18 2196.8 174 α-Linolenic acid_1TMS 32.22 2198.9 335 481107797 C06427 trans-9-Octadecenoic acid_1TMS 32.23 2199.2 339 637517 C01712 RI2203_140_Unknown 32.3 2203 140 Oleic acid_1TMS 32.35 2205.5 339 445639 C00712 RI2110_132_Unknown 32.45 2210.1 132 RI2214_204_Carbohydrate 32.52 2214 204 RI2220_131_Unknown 32.63 2219.8 131 Stearic acid_1TMS 32.7 2223.3 341 5281 C01530 RI2227_204_Carbohydrate 32.77 2226.9 204 RI2228_158_Unknown 32.79 2227.9 158 RI2229_219_Unknown 32.81 2228.9 219 RI2235_140_Unknown 32.94 2235.4 140 RI2239_174_Amine 33.01 2239.1 174 RI2245_204_Oligosaccharide derived acid 33.13 2245.2 204 RI2247_174_Amine 33.17 2247.1 174 RI2256_326_Unknown 33.35 2256.2 326 RI2270_204_Carbohydrate 33.61 2269.6 204 RI2273_204_Unknown 33.7 2273.5 204 RI2273_159_Unknown 33.74 2276 159 2-O-Glycerol-α-d-galactopyranoside_6TMS 33.88 2283 204 656504 C05401 RI2311_204_Disaccharide 34.44 2311.5 204 RI2317_140_Unknown 34.55 2317.3 140 RI2320_204_Disaccharide 34.61 2320.2 204 9-Octadecenamide 34.67 2323.2 59 1930 C19670 RI2332_415_Unknown 34.85 2332.2 415 RI2336_217_Sugar-derived acid 34.91 2335.5 217 Dehydroabietic acid_1TMS 35.07 2343.7 239 94391 C12078 Diethylhexyl adipate (DEHA) 35.16 2348.4 129 7641 C14240 RI2356_361_Disaccharide 35.32 2356.1 361 Myo-Inositol phosphate_1_7TMS 35.43 2361.7 318 107737 C04006 Oleic acid amide_1TMS 35.52 2366.7 338 5383387 C19670 RI2368_157_Unknown 35.55 2368.1 157 1,8-dihydroxyanthraquinone_2TMS 35.61 2370.8 369 2950 C10312 RI2374_204_Disaccharide 35.66 2373.6 204 RI2377_174_Amine 35.74 2377.5 174 RI2387_295_Unknown 35.91 2386.5 295 Uridine_3TMS 35.97 2389.4 217 6029 C00299 RI2391_204_Disaccharide 36 2391.1 204 Arachidic acid_1TMS 36.03 2392.2 369 10467 C06425 Myo-Inositol phosphate_2_7TMS 36.27 2404.8 318 107737 C04006 RI2430_427_Unknown 36.77 2430 427 RI3433_136_Unknown 36.83 3433.1 136 RI2440_204_Disaccharide 36.97 2440.3 204 RI2443_361_Disaccharide 37.03 2443.2 361 RI2453_217_Disaccharide 37.23 2453.3 217 RI2472_219_Disaccharide 37.59 2471.6 219 RI2477_361_Disaccharide 37.69 2476.8 361 RI2481_361_Disaccharide 37.78 2481.5 361 RI2483_377_Unknown 37.82 2483.2 377 RI2504_361_Disaccharide 38.24 2504.5 361 1-Monopalmitoylglycerol_1TMS 38.29 2507 371 14900 - 2-Hydroxysebacic acid_2TMS 38.64 2525.2 317 128458 - RI2529_361_Disaccharide 38.7 2529 361 RI2528_236_Unknown 38.7 2528.1 236 RI2532_173_Unknown 38.77 2531.8 173 Adenosine_4TMS 38.94 2540.1 230 60961 C00212 Sucrose_8TMS 38.95 2540.8 361 5988 C00089 Docosanoic acid_1TMS 39.07 2547 397 8215 C08281 RI2561_217_Disaccharide 39.36 2561.3 217 Delta(9)-tetrahydrocannabinolic acid_1TMS 39.42 2564.8 502 98523 - RI2568_204_Disaccharide 39.5 2568.4 204 RI2579_361_Disaccharide 39.7 2579 361 RI2592_204_Disaccharide 39.97 2592.5 204 RI2600_204_Disaccharide 40.12 2599.8 204 RI2615_361_Disaccharide 40.42 2615 361 RI2619_361_Disaccharide 40.52 2619.4 361 RI2621_411_Unknown 40.53 2621 411 RI2628_204_Disaccharide 40.67 2628.2 204 2-Oleoylglycerol_2TMS 40.7 2629.7 129 5319879 - 1-Monooleoylglycerol_2TMS 40.76 2632.9 129 5283468 - RI2635_204_Unknown 40.81 2635.1 204 RI2636_393_Lysolipid 40.82 2635.8 393 Guanosine_5TMS 40.96 2642.8 324 6802 C00387 1-Monostearateglycerol_2TMS 41.12 2651.2 399 24699 - RI2656_204_Disaccharide 41.21 2655.8 204 RI2657_361_Disaccharide 41.23 2656.6 361 RI2663_204_Disaccharide 41.36 2663.2 204 RI2668_204_Disaccharide 41.46 2668.4 204 Trehalose_8TMS 41.59 2675.5 361 7427 C01083 RI2680_204_Di-or-oligosaccharide 41.69 2680.1 204 Lignoceric acid (Tetracosanoic acid)_1TMS 41.94 2692.7 425 11197 C08320 RI2694_204_Di-or-oligosaccharide 41.96 2694.7 204 RI2703_361_Disaccharide 42.14 2702.7 361 RI2733_204_Di-or-oligosaccharide 42.72 2732.6 204 RI2745_219_Unknown 42.98 2745.5 219 RI2750_204_Di-or-oligosaccharide 43.06 2749.7 204 RI2763_204_Di-or-oligosaccharide 43.33 2763.2 204 RI2777_204_Di-or-oligosaccharide 43.6 2777.2 204 RI2783_204_Di-or-oligosaccharide 43.71 2782.5 204 RI2798_204_Di-or-oligosaccharide 44.01 2797.8 204 RI2813_204_Di-or-oligosaccharide 44.32 2813.4 204 RI2824_204_Di-or-oligosaccharide 44.52 2823.8 204 Stigmastane 44.54 2825 394 6857438 C19666 RI2829_299_Phosphoconjugated_compound 44.63 2829.4 299 Hexacosanoic acid_1TMS 44.64 2829.7 453 10469 C21931 RI2837_204_Oligosaccharide 44.78 2836.9 204 RI2847_200_Unknown 44.97 2846.7 200 RI2864_204_Di-or-oligosaccharide 45.31 2863.8 204 RI2872_204_Oligosaccharide 45.48 2872.3 204 RI2887_204_Oligosaccharide 45.78 2887.6 204 RI2891_502_Unknown 45.84 2891 502 RI2898_467_Unknown 45.98 2898 467 RI2898_361_Di-or-oligosaccharide 45.99 2898.3 361 RI2932_361_Di-or-oligosaccharide 46.65 2931.8 361 RI2939_91_Unknown 46.78 2938.7 91 RI2962_481_Unknown 47.24 2961.9 481 Ergosta-7-en-3-beta-ol_1TMS 48.28 3014.6 255 91691464 - Stigmasterol_1TMS 48.65 3033.5 343 5280794 C05442 RI3089_361_Oligosaccharide 49.6 3089.1 361 β-Sitosterol_1TMS 49.71 3087.5 486 222284 C01753 METABOLITES_END #END