#METABOLOMICS WORKBENCH hexiao0507_20250809_215353 DATATRACK_ID:6264 STUDY_ID:ST004122 ANALYSIS_ID:AN006834 PROJECT_ID:PR002591 VERSION 1 CREATED_ON August 20, 2025, 8:25 am #PROJECT PR:PROJECT_TITLE Metabolomic responses of Artemisia argyi to synthetic microbial community PR:PROJECT_TITLE inoculation under cadmium stress PR:PROJECT_TYPE Environmental metabolomics PR:PROJECT_SUMMARY This project aims to investigate the metabolic responses of Artemisia argyi to PR:PROJECT_SUMMARY inoculation with a native synthetic microbial community (SynCom) in PR:PROJECT_SUMMARY cadmium-contaminated soils. We will perform untargeted rhizosphere metabolomics PR:PROJECT_SUMMARY and targeted leaf volatile metabolomics to assess how SynCom inoculation PR:PROJECT_SUMMARY influences primary and secondary metabolic pathways under heavy metal stress. PR:PROJECT_SUMMARY The study will focus on identifying key metabolites and metabolic pathways PR:PROJECT_SUMMARY related to microbial carbon fixation, soil organic carbon accumulation, stress PR:PROJECT_SUMMARY signaling, and essential oil biosynthesis. The findings are expected to provide PR:PROJECT_SUMMARY insights into the mechanisms by which SynCom enhances phytoremediation PR:PROJECT_SUMMARY efficiency, carbon sequestration, and the economic utilization potential of A. PR:PROJECT_SUMMARY argyi in mining-impacted environments. PR:INSTITUTE Central South University, China PR:DEPARTMENT School of Metallurgy and Environment PR:LAST_NAME He PR:FIRST_NAME Xiao PR:ADDRESS No. 932 Lushan South Road, Changsha 410083, P.R. China PR:EMAIL hexiao0507@gmail.com PR:PHONE +86 13805204537 PR:CONTRIBUTORS Rui Xu #STUDY ST:STUDY_TITLE Untargeted rhizosphere metabolomics of Artemisia argyi under cadmium stress with ST:STUDY_TITLE synthetic microbial community inoculation ST:STUDY_TYPE LC-MS ST:STUDY_SUMMARY This study investigated rhizosphere metabolic responses of Artemisia argyi to ST:STUDY_SUMMARY inoculation with a native two-member synthetic microbial community (SynCom) in ST:STUDY_SUMMARY cadmium-contaminated soils. Pot experiments were conducted using soils from a ST:STUDY_SUMMARY historically polluted mining area in Hunan Province, China, with ST:STUDY_SUMMARY SynCom-inoculated and uninoculated plants grown for 60 days under 400 mg/kg Cd ST:STUDY_SUMMARY stress. Rhizosphere soil metabolites were extracted with methanol containing an ST:STUDY_SUMMARY internal standard and analyzed by UHPLC-Q Exactive MS in positive and negative ST:STUDY_SUMMARY ionization modes. Untargeted metabolomics revealed 39% fatty acyls, 14% ST:STUDY_SUMMARY organooxygen compounds, and 11% carboxylic acids and derivatives as dominant ST:STUDY_SUMMARY classes. SynCom inoculation significantly upregulated key intermediates in ST:STUDY_SUMMARY microbial respiration and carbon metabolism (e.g., 6-phosphogluconic acid, ST:STUDY_SUMMARY succinic acid, fumaric acid) and biomarkers of microbial biomass and ST:STUDY_SUMMARY root-derived carbon input (lanosterin, β-sitosterol). Enrichment of signaling ST:STUDY_SUMMARY molecules such as nobiletin suggested enhanced antioxidative capacity and ST:STUDY_SUMMARY potential chemoattraction of beneficial microbes including Pseudomonas, ST:STUDY_SUMMARY Rahnella, and functional partners. These results indicate that SynCom ST:STUDY_SUMMARY inoculation reshapes rhizosphere metabolic networks to promote carbon retention ST:STUDY_SUMMARY and microbial resilience under heavy metal stress. ST:INSTITUTE Central South University, China ST:DEPARTMENT School of Metallurgy and Environment ST:LAST_NAME He ST:FIRST_NAME Xiao ST:ADDRESS 932 South Lushan Road ST:EMAIL hexiao0507@gmail.com ST:PHONE +86 13805204537 #SUBJECT SU:SUBJECT_TYPE Plant SU:SUBJECT_SPECIES Artemisia argyi SU:TAXONOMY_ID 259893 SU:GENOTYPE_STRAIN NA SU:AGE_OR_AGE_RANGE 60 days 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 - N_1_neg Sample source:rhizosphere soil | Treatment:No SynCom | IonMode:Negative RAW_FILE_NAME(Raw file name)=N_1_neg.mzML SUBJECT_SAMPLE_FACTORS - N_1_pos Sample source:rhizosphere soil | Treatment:No SynCom | IonMode:Positive RAW_FILE_NAME(Raw file name)=N_1_pos.mzML SUBJECT_SAMPLE_FACTORS - N_2_neg Sample source:rhizosphere soil | Treatment:No SynCom | IonMode:Negative RAW_FILE_NAME(Raw file name)=N_2_neg.mzML SUBJECT_SAMPLE_FACTORS - N_2_pos Sample source:rhizosphere soil | Treatment:No SynCom | IonMode:Positive RAW_FILE_NAME(Raw file name)=N_2_pos.mzML SUBJECT_SAMPLE_FACTORS - N_3_neg Sample source:rhizosphere soil | Treatment:No SynCom | IonMode:Negative RAW_FILE_NAME(Raw file name)=N_3_neg.mzML SUBJECT_SAMPLE_FACTORS - N_3_pos Sample source:rhizosphere soil | Treatment:No SynCom | IonMode:Positive RAW_FILE_NAME(Raw file name)=N_3_pos.mzML SUBJECT_SAMPLE_FACTORS - Syn_1_neg Sample source:rhizosphere soil | Treatment:SynCom inoculation | IonMode:Negative RAW_FILE_NAME(Raw file name)=Syn_1_neg.mzML SUBJECT_SAMPLE_FACTORS - Syn_1_pos Sample source:rhizosphere soil | Treatment:SynCom inoculation | IonMode:Positive RAW_FILE_NAME(Raw file name)=Syn_1_pos.mzML SUBJECT_SAMPLE_FACTORS - Syn_2_neg Sample source:rhizosphere soil | Treatment:SynCom inoculation | IonMode:Negative RAW_FILE_NAME(Raw file name)=Syn_2_neg.mzML SUBJECT_SAMPLE_FACTORS - Syn_2_pos Sample source:rhizosphere soil | Treatment:SynCom inoculation | IonMode:Positive RAW_FILE_NAME(Raw file name)=Syn_2_pos.mzML SUBJECT_SAMPLE_FACTORS - Syn_3_neg Sample source:rhizosphere soil | Treatment:SynCom inoculation | IonMode:Negative RAW_FILE_NAME(Raw file name)=Syn_3_neg.mzML SUBJECT_SAMPLE_FACTORS - Syn_3_pos Sample source:rhizosphere soil | Treatment:SynCom inoculation | IonMode:Positive RAW_FILE_NAME(Raw file name)=Syn_3_pos.mzML #COLLECTION CO:COLLECTION_SUMMARY Rhizosphere soil was collected from Artemisia argyi plants grown in a greenhouse CO:COLLECTION_SUMMARY pot experiment under cadmium stress. Plants received either no inoculum CO:COLLECTION_SUMMARY (control) or a native two-member SynCom. At harvest, roots were gently shaken to CO:COLLECTION_SUMMARY remove bulk soil; tightly adhered rhizosphere soil was brushed/vortexed from CO:COLLECTION_SUMMARY roots into sterile 2 mL tubes, immediately placed on ice, flash-frozen in liquid CO:COLLECTION_SUMMARY nitrogen within 30 min, and stored at −80 °C until extraction for LC-MS CO:COLLECTION_SUMMARY metabolomics. CO:COLLECTION_PROTOCOL_FILENAME XH_LC-MS_protocol.pdf CO:SAMPLE_TYPE rhizosphere soil CO:COLLECTION_METHOD Roots excised; bulk soil removed by gentle shaking. Remaining root-adhered soil CO:COLLECTION_METHOD brushed/vortexed into sterile 2 mL polypropylene tubes using sterile spatulas; CO:COLLECTION_METHOD tubes kept on wet ice; samples flash-frozen in liquid N₂ within 30 min. CO:COLLECTION_LOCATION Central South University, Changsha, Hunan, China CO:COLLECTION_FREQUENCY Once at harvest (day 60 after transplanting) CO:COLLECTION_DURATION 5 min per plant (from uprooting to freezing) CO:VOLUMEORAMOUNT_COLLECTED 0.20 g rhizosphere soil per sample (fresh weight) CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY Artemisia argyi plants were grown in pots containing cadmium-contaminated mining TR:TREATMENT_SUMMARY soil with or without inoculation of a native synthetic microbial community. TR:TREATMENT Biological treatment TR:TREATMENT_COMPOUND native synthetic microbial community TR:TREATMENT_ROUTE Soil application TR:TREATMENT_DOSE SynCom inoculation: 50 mL suspension (OD600=0.8) per pot TR:PLANT_GROWTH_LOCATION Central South University, Changsha, China TR:PLANT_LIGHT_PERIOD 16 h light / 8 h dark photoperiod TR:PLANT_HUMIDITY 60 ± 5% RH TR:PLANT_TEMP 25 ± 2 °C TR:PLANT_WATERING_REGIME Watered with deionized water every 3 days to maintain ~60% field capacity TR:PLANT_NUTRITIONAL_REGIME No additional fertilizer applied TR:PLANT_ESTAB_DATE 2024-04-15 TR:PLANT_HARVEST_DATE 2024-06-15 #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Fresh rhizosphere soil samples of Artemisia argyi were collected in the field, SP:SAMPLEPREP_SUMMARY immediately frozen in liquid nitrogen, and stored at –80 °C until extraction. SP:SAMPLEPREP_SUMMARY For LC-MS analysis, 100 mg of freeze-dried and homogenized soil was extracted SP:SAMPLEPREP_SUMMARY with 1 mL of 70% methanol (v/v) containing an internal standard. The mixture was SP:SAMPLEPREP_SUMMARY vortexed for 3 min and sonicated in an ice-water bath for 10 min, followed by SP:SAMPLEPREP_SUMMARY incubation at –20 °C for 1 h. Samples were centrifuged at 12,000 rpm for 10 SP:SAMPLEPREP_SUMMARY min at 4 °C, and the supernatant was filtered through a 0.22 μm PTFE membrane SP:SAMPLEPREP_SUMMARY and stored at –80 °C prior to LC-MS analysis. For GC-MS analysis, 100 mg of SP:SAMPLEPREP_SUMMARY homogenized soil was extracted with 1 mL of methanol:chloroform:water (2.5:1:1, SP:SAMPLEPREP_SUMMARY v/v/v), vortexed, sonicated, and centrifuged as above. The polar phase was SP:SAMPLEPREP_SUMMARY transferred to a fresh vial, dried under vacuum, derivatized with 20 mg/mL SP:SAMPLEPREP_SUMMARY methoxyamine hydrochloride in pyridine at 37 °C for 90 min, followed by SP:SAMPLEPREP_SUMMARY silylation with MSTFA at 37 °C for 30 min, and stored at –80 °C until SP:SAMPLEPREP_SUMMARY injection. SP:SAMPLEPREP_PROTOCOL_FILENAME XH_LC-MS_protocol.pdf SP:PROCESSING_METHOD Sample homogenization, solvent extraction, centrifugation, filtration SP:PROCESSING_STORAGE_CONDITIONS -80℃ SP:EXTRACTION_METHOD Methanol-based extraction for LC-MS; Methanol:chloroform:water extraction for SP:EXTRACTION_METHOD GC-MS SP:EXTRACT_ENRICHMENT Not applicable SP:EXTRACT_CLEANUP 0.22 μm PTFE membrane filtration (LC-MS extracts only) SP:EXTRACT_STORAGE -80℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Positive mode: Reversed-phase UHPLC separation of rhizosphere metabolite CH:CHROMATOGRAPHY_SUMMARY extracts was performed on a Thermo Vanquish system equipped with a Waters CH:CHROMATOGRAPHY_SUMMARY ACQUITY UPLC HSS T3 column (100 × 2.1 mm, 1.8 μm). The mobile phases consisted CH:CHROMATOGRAPHY_SUMMARY of Solvent A2 (0.1% formic acid in water) and Solvent B2 (0.1% formic acid in CH:CHROMATOGRAPHY_SUMMARY acetonitrile). A gradient elution was applied (0–1 min, 8% B2; 1–8 min, CH:CHROMATOGRAPHY_SUMMARY 8–98% B2; 8–10 min, 98% B2; 10–10.1 min, 98–8% B2; 10.1–12 min, 8% CH:CHROMATOGRAPHY_SUMMARY B2). The flow rate was 0.30 mL/min with a column temperature maintained at 40 CH:CHROMATOGRAPHY_SUMMARY °C. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Waters ACQUITY UPLC HSS T3 (100 x 2.1mm,1.8um) CH:SOLVENT_A 100% Water; 0.1% formic acid CH:SOLVENT_B 100% Acetonitrile; 0.1% formic acid CH:FLOW_GRADIENT 0–1 min, 8% B; 1–8 min, 8–98% B; 8–10 min, 98% B; 10–10.1 min, 98–8% CH:FLOW_GRADIENT B; 10.1–12 min, 8% B CH:FLOW_RATE 0.30 mL/min CH:COLUMN_TEMPERATURE 40 °C CH:METHODS_FILENAME XH_LC-MS_protocol.pdf #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE XH_LC-MS_protocol.pdf #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS LC–MS analysis was performed on a Vanquish UHPLC system (Thermo Fisher MS:MS_COMMENTS Scientific, USA) coupled to a Q Exactive Orbitrap mass spectrometer with an MS:MS_COMMENTS electrospray ionization (ESI) source operating in positive ion mode. Full MS:MS_COMMENTS MS-ddMS² acquisition was applied with sheath gas pressure 40 arb, aux gas flow MS:MS_COMMENTS 10 arb, spray voltage +3.50 kV, capillary temperature 325 °C, MS1 scan range MS:MS_COMMENTS m/z 100–1000, resolving power 70,000 (MS1) and 17,500 (MS2), normalized MS:MS_COMMENTS collision energy 30 eV, dynamic exclusion enabled. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples N_1_pos N_2_pos N_3_pos Syn_1_pos Syn_2_pos Syn_3_pos Factors Sample source:rhizosphere soil | Treatment:No SynCom | IonMode:Positive Sample source:rhizosphere soil | Treatment:No SynCom | IonMode:Positive Sample source:rhizosphere soil | Treatment:No SynCom | IonMode:Positive Sample source:rhizosphere soil | Treatment:SynCom inoculation | IonMode:Positive Sample source:rhizosphere soil | Treatment:SynCom inoculation | IonMode:Positive Sample source:rhizosphere soil | Treatment:SynCom inoculation | IonMode:Positive 2-Hydroxy-3-(4-hydroxyphenyl)propenoic acid 12553455.02 2810380.894 13738205.43 2505124.206 6415797.903 2876751.02 2-Ketobutyric acid 6988535.081 6045666.924 5378144.759 3801557.992 3743391.478 6753652.609 2-Aminoisobutyric acid 2313102.744 2124648.817 1357356.607 2478208.504 2189043.474 2834336.859 Dimethylglycine 76503691.66 15157665.79 13199593.98 76752953.01 48123905.63 8610045.277 m-Cresol 10980553.48 11514647.54 3182067.616 11945572.78 9806452.712 11387302.83 Catechol 5425767.434 21520594.22 14550595.87 20618231.82 8900607.495 11107630.67 2-Aminophenol 723893.6497 772520.2442 624942.9166 699842.6136 6862055.269 3303186.502 Ketoleucine 14019184.02 13544434.1 3969606.358 7731446.495 4624159.924 14947587.63 Creatinine 61798706.65 16560636.07 39234643.73 17383395.81 36491072.76 55063563.72 2-Heptanone 13816935.83 43662405.66 80297445.52 32457300.95 9196950.582 57995408.44 3-Methylindole 1742847.653 590264.4354 2177773.125 1641018.345 4138096.365 2277861.988 Dihydrouracil 1676964.62 11508487.3 1271050.386 8894970.364 3429969.57 5549265.148 L-Valine 2118683.037 1684921.22 495797.1228 1919802.015 2638154.118 490924.9486 Phenylacetic acid 8034289.085 5476680.714 5099527.277 1738546.456 10269392.85 13222558.79 Phenylacetaldehyde 730365.0272 2617712.563 2584021.423 2461498.223 1969513.045 677221.9803 Nicotinic acid 819763797.6 3885597466 3815484828 1600492303 2343455229 1288067156 Benzoate 13685663.13 16022375.67 8972458.7 12538546.31 10643311.67 13523378.06 Phosphonoacetate 2279605.629 4538180.515 1925550.678 2347285.605 4413129.781 2403794.706 3-Hydroxybenzyl alcohol glucoside 448832909.8 142606180.3 168779301.9 2736434795 812335146.2 432948085.7 Heptanoic acid 10155179.92 2262295.999 3329534.11 920337.2543 833180.3854 3016085.803 Glutaric acid 29738282.18 15701400.84 4677578.893 48709176.97 17937665.75 25982746.12 Cinnamaldehyde 11628748.62 3158227.411 2946791.349 4702456.458 22482897.84 2993356.645 D-Xylitol 11172477.74 3266651.127 12182466.83 6845356.948 8461836.471 8393348.932 2-Aminobenzoic acid 2614316.844 16463706.8 5953549.19 2400423.484 4671540.54 2725274.766 Spermidine 6985990.089 46002950.02 13526459.17 8618120.938 9163707.361 17888676.91 Anabasine 137972700.4 80890774.87 204145106.9 73219042.16 252974044.2 484075887 3-Hydroxymethylglutaric acid 7736630.871 10921171.36 5227124.017 17392701.89 6624942.034 10901149.42 4-Hydroxycinnamic acid 6472085.091 6049507.581 10216928.82 4948044.243 6466169.128 6029451.034 L-2-Hydroxyglutaric acid 54113842.65 25343510.79 36511127.1 89420952.27 28272641.91 27513219.38 Nornicotine 5866254.987 10322387.29 7448909.492 7614677.851 4453697.422 12531543.33 3-Methyladenine 269614189.9 269889050.5 238190230.9 272331299.9 244676459.4 299210114.6 Uric acid 1997239.837 889581.1311 1703904.944 2015190.061 976666.9563 2587663.67 D-Arabitol 1365188.276 5308154.528 5466894.69 1137826.24 3857061.56 1320361.012 Mandelic acid 12754431.46 1856850.516 5443700.54 3151435.627 3734906.274 8663186.797 3-Hydroxyphenylacetic acid 4709161.322 3655070.294 1078674.143 4489858.398 4187405.35 7352208.031 Resorcinol monoacetate 788764.3323 3427733.402 664168.2641 624231.427 2797186.329 2275816.169 2,3-Butanediol 344521785.8 297261164.7 416662373.5 341670142.1 423793937.2 234052760.6 3-Dehydroshikimate 2361883.04 2407211.844 7249263.163 3900346.71 1671380.701 14130598.62 Pelargonic acid 1755794.786 5083365.762 696180.1007 6259025.76 14995413.16 8671125.515 Pimelic acid 5447775.492 5346548.309 13039423.33 12548358.2 5437248.433 12627634.04 Acetylcysteine 651960.4425 950724.1126 667383.1078 1956582.632 1512891.228 1507730.671 2-Deoxy-D-glucose 20930495.64 19058238.72 6951743.507 17634098.76 5164644.171 16684956.86 L-Fucose 4442571.504 3737762.665 901522.1 2539993.022 3625619.954 5362534.517 Homovanillic acid 16208020.35 6229398.881 4377054.915 5819827.787 3761395.701 8290228.846 Sorbitol 9701445.809 9074333.757 22859408.06 2961292.573 10343828.18 14918309.38 Epinephrine 21606291.61 8516111.668 18080472.64 5821774.515 7071162.816 10091790.4 Pyridoxine 3776127.311 7918107.05 11870125.18 8858644.952 1780722.871 4971893.596 Norepinephrine 41726645.51 47992359.73 41151443.87 62331713.41 30150704.85 3907725.729 2-Amino-2-deoxy-D-gluconate 2308196.516 2143891.919 601717.8609 427297.0216 1309594.336 460035.1719 D-Psicose 1777709.529 946837.7502 4301312.801 15382558.45 7204909.44 1706022.36 myo-Inositol 11940685.6 2538953.562 4776519.556 11651795.12 2110772.788 7451801.328 D-Fructose 10776331.34 6375027.407 9791497.848 7188553.015 4747341.309 5072215.237 4-Pyridoxic acid 7957036.725 5683081.503 11626133.98 1327136.377 1439201.52 1942300.664 Methyl jasmonate 2724751.296 637236.1606 621029.7631 2070497.795 2353795.534 656501.1156 Deoxyuridine 2258079.304 2496726.198 2828494.09 5842375.429 3002930.433 2784808.203 Hydroxykynurenine 3075470.341 2605424.787 2288467.471 3570909.288 2490113.154 3056205.671 1-Hexadecanol 5182884.494 5675981.252 4370168.892 8647825.141 4543187.128 4911919.326 Porphobilinogen 3673837.002 2218880.794 4907264.993 2601781.27 1350613.613 2650185.662 Linoleic acid 23070809.56 44690674.78 28303950.05 27956290.85 15730818.17 17820493.44 Oleic acid 1835605.557 962484.9022 533070.5863 1074442.306 1004010.056 584132.3078 (6Z)-Octadecenoic acid 27132094.17 24847006.63 9111399.328 18041933.53 19133890.78 8979202.251 all-trans-Retinoic acid 1153230.655 1099754.743 634615.8061 4979119.949 4633063.723 4470643.214 Erucic acid 1871934759 941655957.3 1086720314 311006821.2 2423911065 763034533.9 Cellobiose 1069352.097 278381.6006 252347.0292 824731.6682 4295157.45 1488690.04 Aldosterone 3277497.352 2910192.464 2583958.351 4081093.861 3068788.699 2906816.126 Cholesterol 9898836.003 23294314.91 7607376.397 37584558.52 9634611.516 24245857.16 Riboflavin 4529089.763 1446768.223 11405034 3714521.084 2197696.713 1559204.704 alpha-Tocopherol 5214486.239 2286701.898 5959023.542 6900304.745 4323064.292 4742443.75 Genistin 4121895.902 5503673.515 2611880.691 3833859.448 3019571.132 3949938.384 Deoxyuridine-5'-triphosphate 5220754.981 3187396.866 4593294.65 2402961.509 5414199.127 6235171.065 Choline 3063352.699 5154505.587 500346.5754 384311.3571 2824920.468 4893092.217 Indole 16588193.9 12347788.78 3132019.738 3457140.499 8234260.835 24341666.49 Isonicotinic acid 44450503.77 19005887.91 16844706.93 31672148.47 8443677.756 16590695.21 L-Histidinol 18173368.75 103406890.6 13432422.99 38422861.94 49494040.26 71763240.22 L-Glutamine 3482398.431 13980951.42 2742137.721 14349267.52 4855734.643 3546547.758 3-(2-Hydroxyphenyl)propanoic acid 5840608.054 6365529.873 5562873.994 5446144.837 5113189.808 6488017.521 p-Octopamine 1011475.147 3780111.055 2929928.162 1862972.813 3063231.218 2454712.18 Phosphorylcholine 57934853.1 405390313 313441888.7 444781079.1 81463666.22 69455805.75 Capsidiol 4015824.275 1128435.802 968086.3617 1080922.2 4325799.097 4791852.318 Stearidonic acid 1418312.427 5397503.973 9819121.593 5835184.465 6282314.853 7365990.542 Oleamide 8254572.739 10901962.88 6974334.855 7831000.332 7026517.249 8057986.156 Octadecanamide 379895036.3 738543891.1 1081790291 645084510.5 806273484.3 1032317268 1-palmitoylglycerophosphocholine 3224695.31 5157045.92 5337916.215 9674892.056 7478129.535 7203497.937 3,4-Methylenedioxyamphetamine 13758419.96 12038054 10350376.94 17925825.21 12989692.7 14850569.14 Niacinamide 6420019.765 14012513.07 7327355.796 3881087.938 874318.2092 771920.3351 Phenylethylamine 3905338.682 6317160.441 5992418.168 1474702.346 5805189.106 17726800.25 Maltol 76861390.95 22352002.51 148886650.9 94277657.76 17465299.24 80229376.41 N-methyl-L-glutamic Acid 6180844.873 5769779.226 2796104.353 8691658.272 4914380.691 5345043.806 5alpha-Cholestanone 17812852.12 31045072.27 15064330.06 57234371.44 5787406.676 42415400.05 N,N-Dimethylaniline 5710522.05 14316711.87 5951236.673 12239787.82 5779838.961 1306915.633 Serotonin 2598134.381 1642245.995 1927129.629 1845717.402 1237962.994 2336283.109 OPEO 14031694.87 9396589.663 11786140.83 9375273.664 2500986.787 11217676.96 Sphingosine 1484552.783 4049650.107 1203638.342 3939300.859 4331625.628 4355105.92 N,N-Dimethylsphingosine 3556975.055 3054478.382 2118632.341 2285324.85 4767365.366 2507665.394 Glycyrrhetinate 9561234.686 1253072.471 638126.0544 1566536.848 994041.4369 693977.9267 1-Pyrroline-2-carboxylic acid 11835376.17 12471628.64 3201803.603 6094445.284 5055740.932 3239558.57 Epsilon-caprolactam 1969464.207 5592251.553 9751960.92 3504608.603 5740824.502 4336057.178 L-2,4-diaminobutyric acid 24698331.85 11353151.13 8407734.064 9804411.836 19949516.86 14489408.4 5-Hydroxypentanoic acid 42244453.73 6639466.375 17590678.83 6474600.095 17304687.42 34704433.36 5-Aminoimidazole-4-carboxamide 3651466.014 21456383.98 9005922.499 9622200.213 13169406.31 24591074.15 1,2,3-Trihydroxybenzene 94862477.95 22026950.28 47720298.61 21017020.5 49672027.09 199682206.5 (R)-5,6-Dihydrothymine 1267292.203 10193543.54 1460144.886 9259513.144 7929988.992 9591225.908 Dihydrothymine 7078974.216 6159884.155 4351988.659 7041272.713 4767323.331 17413824.2 Agmatine 2523817.316 1891939.137 1487552.672 1864165.917 1450787.249 1941133.516 Chavicol 4030443.502 3746123.938 2498298.941 2683580.325 3381607.84 3084289.083 3-Sulfinylpyruvic acid 1552443.265 1255068.895 4511701.612 6204955.056 4453853.502 6327231.23 4-Hydroxyphenylacetaldehyde 5793094.465 5075630.351 5575107.84 13414575.34 16085527.55 8855135.031 Trigonelline 7575522.374 10568170.02 1557163.116 1813783.739 6976051.031 2042171.443 (3S,5S)-Carbapenam-3-carboxylic acid 8459672.281 8578203.762 1389768.23 1906333.184 115629.567 1905510.312 Acetylphosphate 18144641.03 14494046.45 30035575.18 10682087.85 10887534.93 4728972.687 (R) 2,3-Dihydroxy-3-methylvalerate 9549039.329 8525844.94 6600752.427 8802100.438 2065320.807 13257680.15 2-Oxo-4-methylthiobutanoic acid 60057214.05 16277775.56 127404520.9 36773512.67 38441835.02 14192236.57 threo-3-Hydroxy-D-aspartate 6287571.544 21125221.84 20610160.01 7015593.318 5929080.263 17501392.77 erythro-3-Hydroxy-Ls-aspartate 3023262.828 3155404.188 13863860.84 7396057.23 7417106.933 10846297.05 2-Amino-4-nitrotoluene 806352.046 657060.4921 750354.2682 1576533.895 1664120.033 1594708.881 2-Pyrocatechuic acid 2739408.264 1975381.539 1975049.538 1632312.056 1921034.642 2490879.989 Scopoline 30565630.68 5849046.758 1737906.317 21853650.32 3097481.68 11529901.81 Swainsonine 3181040.892 7141460.78 1171604.315 5769997.733 7153210.432 1507636.703 4-Hydroxycoumarin 16652998.65 13733205.55 14342431.53 3287815.71 2636128.582 3895253.641 4-Hydroxycinnamoylmethane 1496701.176 1894363.059 2030615.866 1908554.452 1766035.717 2055067.05 2-Deoxystreptamine 8353079.032 7774740.954 6259171.835 7047185.654 5563840.885 7472063.647 (R)-2-O-Sulfolactate 24861140.15 66931572.07 24289761.84 6777007.674 29486873.27 34189369.59 Diphenylamine 2851099.847 874996.9626 1325980.582 1012291.019 14753956.44 2191081.082 Tetrahydrodipicolinate 1858485.37 984813.6276 1417236.165 1751905.483 819164.9529 2662937.408 Neocnidilide 2295356.25 2666522.651 1776015.85 2005439.251 3380688.3 2647220.174 (2Z,4S,5R)-2-Amino-4,5,6-trihydroxyhex-2-enoate 11752974.24 14693549.52 2381063.595 9263727.077 2785710.367 3291373.729 Se-Methylselenocysteine 23282286.68 11814437.15 5975883.042 8963993.416 8507648.228 19883269.99 Hydroxyphenyllactic acid 2032949.897 1136377.637 1980701.58 2696352.382 466580.6869 3944658.542 Carbendazim 3022935.919 3103663.119 3188558.227 4213570.753 2133916.076 5372580.159 Jasmonic acid 5909722.8 4972043.574 4025977.807 4541988.289 4047951.536 4883029.489 Thiabendazole 5911741.823 4398316.906 3803094.524 5289342.322 6050543.867 6617838.827 Confertifolin 2707058.549 14137141.18 9507559.822 4788552.382 10340201.72 5989404.177 Acacetin 24311987.92 8862971.857 4244368.813 25244672.51 8110655.06 5706524.864 Spiroxamine 13038499.66 11765230.45 6423845.931 7656283.327 6773582.648 8217233.699 9,10-Dihydroxystearate 100527923.8 85275327.57 63780800.73 32461381.08 90310696.35 130112384.1 5a-Cholest-8-en-3b-ol 3049501.869 2130318.313 2398403.535 22001966.48 11020941.67 36191463.52 Docosatetraenoyl Ethanolamide 4006901.778 3061863.766 2260596.498 1736769.653 1343246.932 2133451.957 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name mz RT formula KEGG ppm 2-Hydroxy-3-(4-hydroxyphenyl)propenoic acid 163.0379 162.7 C9H8O4 C05350 18.60951632 2-Ketobutyric acid 102.0344 45.1 C4H6O3 C00109 1.615194503 2-Aminoisobutyric acid 102.9709 45.8 C4H9NO2 C03665 4.282915125 Dimethylglycine 103.9564 599.1 C4H9NO2 C01026 28.23613696 m-Cresol 109.1015 38.5 C7H8O C01467 0.013426433 Catechol 111.0448 37.5 C6H6O2 C00090 6.519891071 2-Aminophenol 110.0608 353.1 C6H7NO C01987 6.578182241 Ketoleucine 113.0347 37.7 C6H10O3 C00233 0.013391215 Creatinine 113.9645 374.2 C4H7N3O C00791 4.012972689 2-Heptanone 113.9633 101.5 C7H14O C08380 5.981122151 3-Methylindole 132.0447 518.1 C9H9N C08313 22.24015304 Dihydrouracil 115.0398 214.4 C4H6N2O2 C00429 3.691720813 L-Valine 118.0866 657.5 C5H11NO2 C00183 2.743749079 Phenylacetic acid 119.0867 416 C8H8O2 C07086 11.59223454 Phenylacetaldehyde 120.0243 87.4 C8H8O C00601 10.73940242 Nicotinic acid 124.0857 598.6 C6H5NO2 C00253 9.353670391 Benzoate 123.0406 44.2 C7H6O2 C00180 28.25083753 Phosphonoacetate 123.0812 192.3 C2H5O5P C05682 13.08206493 3-Hydroxybenzyl alcohol glucoside 124.0857 642.2 C7H8O2 C03351 10.66930062 Heptanoic acid 130.1597 677 C7H14O2 C17714 2.35625507 Glutaric acid 131.9753 78.2 C5H8O4 C00489 8.470305383 Cinnamaldehyde 132.0552 541.6 C9H8O C00903 17.41695897 D-Xylitol 153.0776 519.8 C5H12O5 C00379 11.0226104 2-Aminobenzoic acid 138.0557 192.3 C7H7NO2 C00108 4.926364228 Spermidine 145.9864 685.4 C7H19N3 C00315 27.04092588 Anabasine 144.9814 653.2 C10H14N2 C06180 6.837824866 3-Hydroxymethylglutaric acid 145.0489 486.9 C6H10O5 C03761 24.36419718 4-Hydroxycinnamic acid 164.0693 518.4 C9H8O3 C00811 7.167702916 L-2-Hydroxyglutaric acid 149.0249 386.9 C5H8O5 C03196 9.097060136 Nornicotine 147.9849 683.9 C9H12N2 C06524 8.108224468 3-Methyladenine 149.0219 550.6 C6H7N5 C00913 6.652344635 Uric acid 151.0185 316.8 C5H4N4O3 C00366 15.66695471 D-Arabitol 152.9946 396.9 C5H12O5 C01904 0.188936407 Mandelic acid 152.9951 143.4 C8H8O3 C01984 15.59437505 3-Hydroxyphenylacetic acid 152.9946 452.9 C8H8O3 C05593 0.288670574 Resorcinol monoacetate 152.9946 472.6 C8H8O3 C12064 0.309734428 2,3-Butanediol 154.9887 585.3 C4H10O2S2 C00265 9.539456922 3-Dehydroshikimate 171.9925 214.4 C7H8O5 C02637 3.076488178 Pelargonic acid 158.1536 599.6 C9H18O2 C01601 0.127466861 Pimelic acid 159.9691 34.7 C7H12O4 C02656 0.196723786 Acetylcysteine 163.1233 75.3 C5H9NO3S C06809 0.055077202 2-Deoxy-D-glucose 164.0701 41.5 C6H12O5 C00586 9.751929206 L-Fucose 165.1131 610.2 C6H12O5 C00507 2.08381063 Homovanillic acid 182.9871 637.9 C9H10O4 C05582 11.23959686 Sorbitol 182.984 350.4 C6H14O6 C00794 4.136732015 Epinephrine 182.9841 138.7 C9H13NO3 C00788 5.957824904 Pyridoxine 169.9777 664.4 C8H11NO3 C00314 3.09280575 Norepinephrine 169.9793 271.4 C8H11NO3 C00547 9.372263681 2-Amino-2-deoxy-D-gluconate 196.0089 72.3 C6H13NO6 C03752 5.781759742 D-Psicose 181.0159 485.7 C6H12O6 C06468 9.765735999 myo-Inositol 181.0136 510.6 C6H12O6 C00137 1.745811503 D-Fructose 181.0158 426.1 C6H12O6 C00095 9.703144969 4-Pyridoxic acid 182.9842 163.6 C8H9NO4 C00847 6.330305868 Methyl jasmonate 224.012 379.3 C13H20O3 C11512 3.664304533 Deoxyuridine 228.196 639.7 C9H12N2O5 C00526 0.137478615 Hydroxykynurenine 224.1276 74 C10H12N2O4 C02794 2.373707277 1-Hexadecanol 243.1836 206.3 C16H34O C00823 5.108123714 Porphobilinogen 226.1804 640.6 C10H14N2O4 C00931 0.35793124 Linoleic acid 280.2639 585.3 C18H32O2 C01595 3.825680717 Oleic acid 283.1694 436.4 C18H34O2 C00712 17.90092482 (6Z)-Octadecenoic acid 282.2791 525.7 C18H34O2 C08363 2.221558766 all-trans-Retinoic acid 300.1993 250.8 C20H28O2 C00777 4.564429467 Erucic acid 338.3426 600.9 C22H42O2 C08316 4.936681704 Cellobiose 342.1394 54.8 C12H22O11 C00185 1.272617132 Aldosterone 361.2218 572.6 C21H28O5 C01780 1.441099737 Cholesterol 369.3583 555.4 C27H46O C00187 16.7858689 Riboflavin 376.265 482.5 C17H20N4O6 C00255 15.64971982 alpha-Tocopherol 430.2431 306.6 C29H50O2 C02477 0.727914479 Genistin 432.2377 466.7 C21H20O10 C09126 0.221197968 Deoxyuridine-5'-triphosphate 468.389 586.8 C9H15N2O14P3 C00460 2.451276685 Choline 104.1074 684.9 C5H14NO C00114 0.960546513 Indole 118.066 326.9 C8H7N C00463 7.622855013 Isonicotinic acid 124.0398 488.3 C6H5NO2 C07446 4.030964255 L-Histidinol 124.0854 503.4 C6H11N3O C00860 21.22731603 L-Glutamine 147.0807 38.2 C5H10N2O3 C00064 27.62725043 3-(2-Hydroxyphenyl)propanoic acid 149.0594 486.5 C9H10O3 C01198 25.72128963 p-Octopamine 153.0778 357.8 C8H11NO2 C04227 7.839151072 Phosphorylcholine 184.0723 550.6 C5H15NO4P C00588 5.432647932 Capsidiol 219.1742 525 C15H24O2 C09627 3.19380657 Stearidonic acid 277.2156 530.1 C18H28O2 C16300 2.077805145 Oleamide 282.2788 470.9 C18H35NO C19670 1.062779068 Octadecanamide 284.2919 580.1 C18H37NO C13846 10.11636279 1-palmitoylglycerophosphocholine 496.3393 533.2 C24H51NO7P C04102 1.007375398 3,4-Methylenedioxyamphetamine 194.118 56.2 C11H15NO2 C07577 0.006103597 Niacinamide 123.056 284.4 C6H6N2O C00153 1.311788015 Phenylethylamine 122.0964 655.3 C8H11N C05332 0.196565992 Maltol 127.0378 298.5 C6H6O3 C11918 9.257087261 N-methyl-L-glutamic Acid 144.0651 34.1 C6H11NO4 C01046 25.91883808 5alpha-Cholestanone 369.3457 528.9 C27H46O C03238 4.781428347 N,N-Dimethylaniline 122.0965 685.6 C8H11N C02846 1.015590127 Serotonin 177.104 316.5 C10H12N2O C00780 9.734393351 OPEO 251.1991 472.5 C16H26O2 D05229 5.796517066 Sphingosine 300.2906 465.5 C18H37NO2 C00319 0.817223816 N,N-Dimethylsphingosine 328.3217 504.1 C20H41NO2 C13914 2.134657843 Glycyrrhetinate 453.3365 463.1 C30H46O4 C02283 9.560227337 1-Pyrroline-2-carboxylic acid 114.0553 36.4 C5H7NO2 C03564 0.420189198 Epsilon-caprolactam 114.0915 525.3 C6H11NO C06593 0.006412371 L-2,4-diaminobutyric acid 118.0659 275.6 C4H10N2O2 C03283 1.655848674 5-Hydroxypentanoic acid 118.065 537.5 C5H10O3 C02804 2.571381104 5-Aminoimidazole-4-carboxamide 126.0547 440.4 C4H6N4O C04051 2.224890853 1,2,3-Trihydroxybenzene 127.0391 275.7 C6H6O3 C01108 0.003752404 (R)-5,6-Dihydrothymine 128.0712 194.1 C5H8N2O2 C21028 1.081964681 Dihydrothymine 128.0712 34.1 C5H8N2O2 C00906 1.705872858 Agmatine 130.1229 58.6 C5H14N4 C00179 8.453546608 Chavicol 135.0812 466.7 C9H10O C16930 2.90632635 3-Sulfinylpyruvic acid 152.9951 173.4 C3H4O5S C05527 0.07244666 4-Hydroxyphenylacetaldehyde 136.0612 56.5 C8H8O2 C03765 1.704268123 Trigonelline 138.0555 217 C7H7NO2 C01004 1.110811072 (3S,5S)-Carbapenam-3-carboxylic acid 138.0546 57.7 C7H9NO3 C17367 27.77162079 Acetylphosphate 139.9871 420.6 C2H5O5P C00227 2.857406147 (R) 2,3-Dihydroxy-3-methylvalerate 148.0748 274.6 C6H12O4 C06007 7.63510338 2-Oxo-4-methylthiobutanoic acid 149.0249 276.9 C5H8O3S C01180 7.679690495 threo-3-Hydroxy-D-aspartate 149.0221 590.9 C4H7NO5 C19813 7.945128897 erythro-3-Hydroxy-Ls-aspartate 149.0237 617.6 C4H7NO5 C03961 2.718718439 2-Amino-4-nitrotoluene 152.057 56.4 C7H8N2O2 C16398 10.5223699 2-Pyrocatechuic acid 154.0421 274.1 C7H6O4 C00196 2.18572933 Scopoline 156.1023 466.3 C8H13NO2 C10866 0.162966548 Swainsonine 156.1015 608.8 C8H15NO3 C10173 23.92033389 4-Hydroxycoumarin 163.0405 209.9 C9H6O3 C20414 7.803522008 4-Hydroxycinnamoylmethane 163.0603 52.5 C10H10O2 C12088 0.054210068 2-Deoxystreptamine 163.1128 413.4 C6H14N2O3 C02627 4.648225277 (R)-2-O-Sulfolactate 169.9759 309.9 C3H6O6S C17205 7.477536321 Diphenylamine 170.0966 487.6 C12H11N C11016 0.002008547 Tetrahydrodipicolinate 171.0668 278.7 C7H9NO4 C03972 23.53081835 Neocnidilide 177.1285 346.9 C12H18O2 C17002 29.54916911 (2Z,4S,5R)-2-Amino-4,5,6-trihydroxyhex-2-enoate 178.087 38.9 C6H11NO5 C20844 3.526434091 Se-Methylselenocysteine 182.984 234.4 C4H9NO2Se C05689 6.907450783 Hydroxyphenyllactic acid 183.0437 274.3 C9H10O4 C03672 17.50803265 Carbendazim 192.0771 222.4 C9H9N3O2 C10897 0.00674274 Jasmonic acid 193.1231 486.1 C12H18O3 C08491 25.54847142 Thiabendazole 202.045 202.6 C10H7N3S C07131 1.376861699 Confertifolin 235.1693 554.8 C15H22O2 C09376 0.07796439 Acacetin 285.0801 469.5 C16H12O5 C01470 14.17815556 Spiroxamine 298.2734 546.1 C18H35NO2 C11124 0.841922367 9,10-Dihydroxystearate 299.2567 470.6 C18H36O4 C19622 9.13596922 5a-Cholest-8-en-3b-ol 369.3456 501.4 C27H46O C03845 5.052178772 Docosatetraenoyl Ethanolamide 376.3201 583.7 C24H41NO2 C13829 0.287512062 METABOLITES_END #END