#METABOLOMICS WORKBENCH RRWILSON_20251202_202558 DATATRACK_ID:6812 STUDY_ID:ST004422 ANALYSIS_ID:AN007399 PROJECT_ID:PR002793 VERSION 1 CREATED_ON December 8, 2025, 2:31 pm #PROJECT PR:PROJECT_TITLE Metabolomics in biotic stress: an example from potato powdery scab PR:PROJECT_TYPE MS-based non-targeted metabolomics PR:PROJECT_SUMMARY Powdery scab, caused by the soilborne pathogen Spongospora subterranea, is a PR:PROJECT_SUMMARY widespread and persistent disease affecting potato roots and tubers worldwide. PR:PROJECT_SUMMARY The pathogen produces highly durable resting spores that can survive in soil for PR:PROJECT_SUMMARY decades, complicating crop rotation and soil management strategies. Previous PR:PROJECT_SUMMARY studies from our laboratory employed transcriptomics and proteomics to PR:PROJECT_SUMMARY investigate cultivar-specific responses to infection. We observed that a set of PR:PROJECT_SUMMARY glutathione S-transferase (GST) genes and proteins were consistently upregulated PR:PROJECT_SUMMARY in the resistant cultivar Gladiator, whereas the susceptible cultivar Iwa showed PR:PROJECT_SUMMARY minimal induction. The present study aimed to use untargeted metabolomics to PR:PROJECT_SUMMARY examine root biochemical changes in resistant and susceptible potato cultivars PR:PROJECT_SUMMARY following S. subterranea infection. The results identify clear differences in PR:PROJECT_SUMMARY the metabolite profile of resistant and susceptible potato cultivars and PR:PROJECT_SUMMARY demonstrate that cysteinyl-glycine accumulates only in the resistant potato PR:PROJECT_SUMMARY cultivar during infection, providing further biochemical evidence that PR:PROJECT_SUMMARY glutathione S-transferase-linked detoxification mediates resistance to PR:PROJECT_SUMMARY Spongospora subterranea. PR:INSTITUTE University of Tasmania PR:DEPARTMENT Science and Engineering PR:LABORATORY Central Science Laboratory PR:LAST_NAME Wilson PR:FIRST_NAME Richard PR:ADDRESS University of Tasmania Chemistry Building, Room 334, Dobson Rd, Sandy Bay, PR:ADDRESS Hobart 7001, TAS, Australia PR:EMAIL richard.wilson@utas.edu.au PR:PHONE 0413535934 #STUDY ST:STUDY_TITLE Metabolomics in biotic stress: an example from potato powdery scab ST:STUDY_TYPE MS-Based metabolomics ST:STUDY_SUMMARY The experimental design for this study included potato cultivars that were ST:STUDY_SUMMARY selected on the basis of their contrasting resistance to infection by the ST:STUDY_SUMMARY soilborne pathogen Spongospora subterranea. Potato plants were grown in tissue ST:STUDY_SUMMARY culture under standard conditions (n=8 per cultivar) and then half were selected ST:STUDY_SUMMARY for inoculation with Hoagland’s solution containing zoospores released from S. ST:STUDY_SUMMARY subterranea sporosori (aggregates of resting spores). An additional inoculum of ST:STUDY_SUMMARY 20 mg dried sporosori was added to each pot 14 days after planting to maintain ST:STUDY_SUMMARY consistent pathogen pressure. At 42 days post-inoculation, when root galls were ST:STUDY_SUMMARY visible, roots were harvested, washed, frozen in liquid nitrogen, and stored at ST:STUDY_SUMMARY -80 °C until further analysis. ST:INSTITUTE University of Tasmania ST:DEPARTMENT Science and Engineering ST:LABORATORY Central Science Laboratory ST:LAST_NAME Wilson ST:FIRST_NAME Richard ST:ADDRESS University of Tasmania Chemistry Building, Room 334, Dobson Rd, Sandy Bay, ST:ADDRESS Hobart 7001, TAS, Australia ST:EMAIL richard.wilson@utas.edu.au ST:PHONE 0413535934 ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 16 #SUBJECT SU:SUBJECT_TYPE Plant SU:SUBJECT_SPECIES Solanum tuberosum SU:TAXONOMY_ID 4113 #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/a Sample source:Potato Root | Factor:n/a RAW_FILE_NAME(Raw File Name)=20201019_SB_Blank_2.raw SUBJECT_SAMPLE_FACTORS - GC2 Sample source:Potato Root | Factor:Gladiator Control RAW_FILE_NAME(Raw File Name)=20201019_SB_GC2.raw SUBJECT_SAMPLE_FACTORS - GC3 Sample source:Potato Root | Factor:Gladiator Control RAW_FILE_NAME(Raw File Name)=20201019_SB_GC3.raw SUBJECT_SAMPLE_FACTORS - GC4 Sample source:Potato Root | Factor:Gladiator Control RAW_FILE_NAME(Raw File Name)=20201019_SB_GC4.raw SUBJECT_SAMPLE_FACTORS - GC5 Sample source:Potato Root | Factor:Gladiator Control RAW_FILE_NAME(Raw File Name)=20201019_SB_GC5.raw SUBJECT_SAMPLE_FACTORS - GT1 Sample source:Potato Root | Factor:Gladiator Treated RAW_FILE_NAME(Raw File Name)=20201019_SB_GT1.raw SUBJECT_SAMPLE_FACTORS - GT3 Sample source:Potato Root | Factor:Gladiator Treated RAW_FILE_NAME(Raw File Name)=20201019_SB_GT3.raw SUBJECT_SAMPLE_FACTORS - GT4 Sample source:Potato Root | Factor:Gladiator Treated RAW_FILE_NAME(Raw File Name)=20201019_SB_GT4.raw SUBJECT_SAMPLE_FACTORS - GT5 Sample source:Potato Root | Factor:Gladiator Treated RAW_FILE_NAME(Raw File Name)=20201019_SB_GT5.raw SUBJECT_SAMPLE_FACTORS - IC1 Sample source:Potato Root | Factor:Gladiator Treated RAW_FILE_NAME(Raw File Name)=20201019_SB_IC1.raw SUBJECT_SAMPLE_FACTORS - IC2 Sample source:Potato Root | Factor:Iwa Control RAW_FILE_NAME(Raw File Name)=20201019_SB_IC2.raw SUBJECT_SAMPLE_FACTORS - IC3 Sample source:Potato Root | Factor:Iwa Control RAW_FILE_NAME(Raw File Name)=20201019_SB_IC3.raw SUBJECT_SAMPLE_FACTORS - IC5 Sample source:Potato Root | Factor:Iwa Control RAW_FILE_NAME(Raw File Name)=20201019_SB_IC5.raw SUBJECT_SAMPLE_FACTORS - IT1 Sample source:Potato Root | Factor:Iwa Treated RAW_FILE_NAME(Raw File Name)=20201019_SB_IT1.raw SUBJECT_SAMPLE_FACTORS - IT2 Sample source:Potato Root | Factor:Iwa Treated RAW_FILE_NAME(Raw File Name)=20201019_SB_IT2.raw SUBJECT_SAMPLE_FACTORS - IT4 Sample source:Potato Root | Factor:Iwa Treated RAW_FILE_NAME(Raw File Name)=20201019_SB_IT4.raw SUBJECT_SAMPLE_FACTORS - IT5 Sample source:Potato Root | Factor:Iwa Treated RAW_FILE_NAME(Raw File Name)=20201019_SB_IT5.raw #COLLECTION CO:COLLECTION_SUMMARY At 42 days post-inoculation of the potato plants with Spongospora subterranea, CO:COLLECTION_SUMMARY when root galls were visible, roots were harvested, washed in PBS then frozen in CO:COLLECTION_SUMMARY liquid nitrogen and stored at -80 °C until sample preparation. CO:SAMPLE_TYPE Roots #TREATMENT TR:TREATMENT_SUMMARY Potato plants were grown in tissue culture under standard conditions using TR:TREATMENT_SUMMARY Murashige and Skoog (MS) medium supplemented with 500 mg/L casein hydrolysate, TR:TREATMENT_SUMMARY 30 g/L sucrose, and 40 mg/L ascorbic acid. After three weeks, plants were TR:TREATMENT_SUMMARY removed from the MS medium and roots were inoculated by suspending them in TR:TREATMENT_SUMMARY Hoagland’s solution containing zoospores released from S. subterranea TR:TREATMENT_SUMMARY sporosori. The inoculated plants were then transplanted into pots with TR:TREATMENT_SUMMARY sterilized potting mix and grown in a glasshouse at 25 ± 3°C and TR:TREATMENT_SUMMARY 80 ± 5% relative humidity for 6 weeks. An additional inoculum of 20 mg TR:TREATMENT_SUMMARY dried sporosori was added to each pot 14 days after planting to maintain TR:TREATMENT_SUMMARY consistent pathogen pressure. At 42 days post-inoculation, when root galls were TR:TREATMENT_SUMMARY visible, roots were harvested, washed, frozen in liquid nitrogen, and stored at TR:TREATMENT_SUMMARY -80 °C until further analysis. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Briefly, 50 mg of frozen potato root tissue was homogenized in a protein SP:SAMPLEPREP_SUMMARY extraction buffer using a bead beater. Following homogenization, the extracts SP:SAMPLEPREP_SUMMARY were centrifuged at 16,000 g for 10 minutes in a cold room (4°C). The SP:SAMPLEPREP_SUMMARY supernatant was then mixed with six volumes of absolute acetone, precooled to SP:SAMPLEPREP_SUMMARY -20°C, and stored at -20°C overnight. The samples were centrifuged at 10,000 SP:SAMPLEPREP_SUMMARY g for 8 minutes to separate the proteins from the soluble components. The SP:SAMPLEPREP_SUMMARY supernatant was used for metabolite analysis, providing a distinct phase for the SP:SAMPLEPREP_SUMMARY evaluation of metabolites without the interference of proteins. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Stepped gradient separation over 20 minutes, using HPLC column held at 35 CH:CHROMATOGRAPHY_SUMMARY degrees and 0.3 mL/min flow rate. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 RS CH:COLUMN_NAME Thermo Acclaim Polar Advantage II (150 x 3 mm, 3 µm) CH:SOLVENT_A Water + 0.1% formic acid CH:SOLVENT_B Acetonitrile + 0.1% formic acid CH:FLOW_GRADIENT 0-1 min 2%B; 1-2.5 min 2-20%B; 2.5-13 min 20-65%B; 13-14 min 65-95%B; 14-15 min CH:FLOW_GRADIENT 95%B held; 15-20 min 2%B held CH:FLOW_RATE 0.3 mL/min CH:COLUMN_TEMPERATURE 35°C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive HF hybrid Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Full scan MS1 spectra were acquired at 120,000 resolution over the m/z range MS:MS_COMMENTS 70-1000 (AGC target of 3e6 ions) while MS2 spectra were acquired at 15,000 MS:MS_COMMENTS resolution (AGC target of 1e5 ions) using a Top10 data-dependent acquisition MS:MS_COMMENTS method and a stepped normalized collision energy of 15, 35 and 60. Both MS1 and MS:MS_COMMENTS MS2 spectra were acquired in profile mode. Raw MS files were processed using MS:MS_COMMENTS Compound Discoverer (version 3.1) using the default workflow for untargeted MS:MS_COMMENTS metabolomics and statistical analysis to identify compounds that showed MS:MS_COMMENTS significant differences. The dataset acquired in PI mode was filtered to include MS:MS_COMMENTS only named compounds with delta ppm values between -5 and +5 and MS2 spectra for MS:MS_COMMENTS the preferred precursor ion only. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Intensity MS_METABOLITE_DATA_START Samples GC2 GC3 GC4 GC5 GT1 GT3 GT4 GT5 IC1 IC2 IC3 IC5 IT1 IT2 IT4 IT5 Factors Sample source:Potato Root | Factor:Gladiator Control Sample source:Potato Root | Factor:Gladiator Control Sample source:Potato Root | Factor:Gladiator Control Sample source:Potato Root | Factor:Gladiator Control Sample source:Potato Root | Factor:Gladiator Treated Sample source:Potato Root | Factor:Gladiator Treated Sample source:Potato Root | Factor:Gladiator Treated Sample source:Potato Root | Factor:Gladiator Treated Sample source:Potato Root | Factor:Gladiator Treated Sample source:Potato Root | Factor:Iwa Control Sample source:Potato Root | Factor:Iwa Control Sample source:Potato Root | Factor:Iwa Control Sample source:Potato Root | Factor:Iwa Treated Sample source:Potato Root | Factor:Iwa Treated Sample source:Potato Root | Factor:Iwa Treated Sample source:Potato Root | Factor:Iwa Treated (-)-Caryophyllene oxide 29274015.91 21365822.35 28916893.62 13958177.05 21976836.68 19859160.31 19832974.56 14186413.69 12136160.59 39821525.71 22765331.77 27331054.61 23864697.76 16471870.22 22250252.16 20832657 (1R,4aS)-7-(2-Hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid 340196.2035 669110.084 892250.7049 1289525.767 833495.5546 375703.2671 655245.2201 536950.6058 8536106.399 14991139.72 1026074.925 337336.1919 484838.6052 4122204.613 574113.5498 624379.5428 (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid 23132965.35 17420464.29 27133684.71 16940837.77 18525211.53 25546384.37 31077274.97 20209450.71 2929541.71 14274300.23 2206905.361 14339895.32 21855468.34 11125327.6 10408691.42 12767506.02 (2S,3S,4S,5R,6R)-6-[3-(benzoyloxy)-2-hydroxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 11553510.44 9539882.516 11218745.41 7926010.647 15878801.58 23638749.65 15926293.32 17003620.89 2090931.419 1167209.663 1526135.92 3475060.836 2205257.304 3155889.857 4041457.832 2493637.738 (3R)-4,4-Dimethyl-2-oxotetrahydro-3-furanyl beta-D-glucopyranoside 8787654.946 17433393.78 62083012.72 7567498.434 66630559.57 23024981.43 3961003.56 4252344.589 37347329.48 23060936.95 22514412.96 20731770.57 13019407.03 41220885.51 19733410.8 69791212.21 (4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one 15844555.93 12981809.84 23273531.87 12555238.83 17102998.85 10710837.84 13600614.09 5630115.287 17436275.08 33511707.16 28745984.49 30906158.93 27767095.78 26886449.3 29807573.07 32111024.64 (5E)-7-methylidene-10-oxo-4-(propan-2-yl)undec-5-enoic acid 19797692.61 13420222 15972984.75 2641438.768 37366334.65 41233409.66 36193760.92 57934763.93 2459115.271 2379032.779 1655046.524 885189.2527 2291364.587 30593457.53 5824117.711 12531131.74 [6,7-dimethoxy-1-methyl-3,4-dihydro-2(1H)-isoquinolinyl](5-methyl-3-isoxazolyl)methanone 7495401.218 7254049.149 7356720.822 6918889.451 9344307.743 5931264.556 16679863.29 10149166.69 8230319.902 9913782.157 10718196.47 8434035.279 8075058.141 10697186.37 7304767.881 6337309.689 [7-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydro-2-naphthalenyl]methyl β-D-glucopyranoside 9878980.475 7166858.716 9504414.342 6516371.055 9211934.452 7055284.036 8797379.559 6335828.246 8532893.758 13234534.86 9881788.303 17305417.75 13459054.85 9626510.196 9828873.779 13745164.87 1-(2,7-Dimethylpyrazolo[1,5-a]pyrimidin-6-yl)ethan-1-one 441609.9099 683749.0598 1073391.428 329215.1411 3279785.33 7658382.22 2204724.579 1588365.849 521866.4308 512238.1633 293402.4943 810288.8389 1141586.07 620865.6117 1009294.045 426707.453 1-(2-Morpholinophenyl)dihydro-1H-pyrrole-2,5-dione 11964634.34 22537734.68 19444045.54 23840568.24 11798056.35 25058213.5 14183754 18469340.67 13583052.98 15903829.54 23499656.17 19309731.11 15053218.25 30473311.43 22875153.88 25528745.69 1-(3,4-dimethoxyphenyl)ethan-1-one oxime 14557123.85 7413367.682 11720457.99 14793013.68 24487283.82 11884662.63 25655208.41 13750967.74 1246554.438 1251730.403 2552827.107 1657905.475 8750462.289 15705641.41 12375115.35 8385403.331 1-(4-benzhydrylpiperazino)-3-[4-(1,2,3-thiadiazol-4-yl)phenoxy]-2-propanol 27019840.65 21383422.78 13969614.18 17797233.07 7556134.286 1167132.08 11303122.93 16381705.78 19640920.15 13636021.51 8338893.11 7757081.274 19163858.04 5611257.408 6864966.106 5108262.406 1,5-Isoquinolinediol 3332976.64 3057605.587 1976873.357 1200725.436 20381899.39 777102.5661 7066379.972 3322239.618 771939.2085 843389.4907 414063.2079 680289.7679 9685133.196 8141880.735 8954154.072 1556538.843 1-[4-(2-chloro-6-fluorobenzyl)piperazino]-3-(1H-indol-1-yl)propan-2-ol 550016.3999 293873.432 349908.9447 272665.6365 4067139.744 7378997.576 839821.1567 1499147.447 578839.7136 263909.4837 297378.9007 341749.6911 805958.6653 315555.6978 727662.3646 309789.1399 12-Oxo phytodienoic acid 1621738667 1850183698 1143775114 1079759168 810021038.7 209445479.9 1260146894 1167132402 914617798.5 1257826587 1425820257 670696930.4 356530991.2 135685200.1 113616706.3 662497600.3 13(S)-HOTrE 1443685652 1671393788 1027131035 895968884.1 786523507.4 1143530948 1100982969 1099349561 764028541.6 851814079.4 1210267849 774382975.7 450239117.3 772161730.5 657133681.7 463284778.4 1-Linoleoyl glycerol 595761.3864 784146.1103 488800.0131 449626.0112 538268.3472 5929728.99 8389608.476 1760865.707 292580.3941 14041706.21 13376720.62 404987.2134 419607.9747 2531717.614 392164.2442 419941.6785 1-Methyl-1,3-dihydro-2H-benzimidazole-2-thione 306778.0695 313207.9837 361580.8251 315404.0763 288344.8414 307961.965 381565.1367 358890.8904 25816449.76 18606668.44 43731544.88 37311216.87 248637.1311 296852.8364 352841.5802 323187.926 1-Phenyl-2-butanone 14194592.79 13536475.84 14307811.26 15015510.39 11119837.88 11715989.2 8053513.417 8612119.994 19647821.94 16692100.76 19145343.35 17307709.12 4785200.412 7912739.237 7045745.608 10411549.69 1-Stearoylglycerol 2747512.072 297486544.4 399191325.9 385102573.8 2529878.216 249820304.6 266133390.6 293780427.4 2151677.425 2152053.156 101454414.2 453900459.3 1709702.142 2279846.23 442866771.9 383766243.6 2-(2-amino-3-methylbutanamido)-3-phenylpropanoic acid 69677204.09 61557494.22 68630064.02 62662410.64 212145796.9 304895605.2 151197611.5 139509386.2 77494435.76 72686938.86 71164645.18 61445932.48 60849444.07 95239509.5 65413186.71 59463824.35 2-(3-{[3-(Tetrahydro-2H-pyran-4-ylamino)-3-oxetanyl]methyl}-1,2-oxazol-5-yl)ethanol 29847698.59 27620674.6 30064175.18 32283870.68 28869194.4 17784336.32 90420093.62 61785894.27 27224939.54 36829319 38563624.31 37332871.36 20613945.4 36777970.44 32819320.98 25232123.75 2-(Cyclohexyloxy)-5-{5-[(2S)-1-(tetrahydro-2H-pyran-4-yl)-2-pyrrolidinyl]-1,2,4-oxadiazol-3-yl}pyridine 33936717.85 21782607.94 22212572.67 24316268.92 25598852.89 17582142.41 19541102.78 11516359.79 14257809.23 14786365.83 12192316.49 29581650.69 11323110.36 8190549.116 10898660.52 4793636.528 2,3,4,9-Tetrahydro-1H-β-carboline-3-carboxylic acid 17351138.37 26519150.48 27464302.01 41577760.62 24345739.71 25482027.01 11051578.94 16636937.17 23037721.91 23713868.39 23243707.55 23514859.27 39495608.14 38866727.72 55248424.8 40924575.96 2,6-Dimethylpyrazine 94664473.67 45571871.73 5590145.136 33517596.96 3347932.644 3498876.041 1463921.645 1569592.425 7514342.509 3366034.822 2279531.669 25466519.08 784645.7508 606459.1287 451901.9865 524471.2695 2,6-Dimethyl-γ-pyrone 38456132.59 48983737.95 43954146.75 44306598.69 21408947.08 30988925.33 44044680.4 39413330.17 40009567.84 45465195.96 46580479.22 37624291.26 36115557.88 44668143.54 38527439.56 56796686.57 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl]prop-2-enoic acid 8740667.364 6925980.989 4580886.07 7982465.987 4288921.961 7735117.389 4756541.784 3605265.744 3860477.346 4426803.82 3674607.476 3985993.941 2865394.62 1795613.795 2626846.738 1813335.219 2-[2-(2-acetamido-4-methylpentanamido)propanamido]-3-hydroxypropanoic acid 14991558.96 7973718.101 15210654.76 14722271.79 21012731.4 35178542.03 27738936.8 38866320.9 3488750.847 7167924.364 7678925.127 8532132.053 16413660.89 26426114.05 17747732.9 16227186.3 2-Amino-3-methoxybenzoic acid 9697034.377 11965212.28 9712900.914 12691791.25 16067537.95 16487180.47 20475548.75 17513199.27 7702964.513 5951187.925 6288081.141 9278780.305 6721269.521 9663393.77 10882894.04 8495494.604 2-Aminonicotinic acid 9577719.832 9724251.92 9486382.459 7202280.893 20711951.2 26311419.95 23601128.98 11783325.25 6868502.614 6795974.044 4359517.128 22720740.87 16325368.3 9559991.201 20776869.78 9323896.004 2'-Deoxyadenosine 4430999.603 8941473.748 7762840.317 7695299.227 8502344.051 80480612.81 47976901.44 14192514.1 33085191.19 45545686.9 37884244.97 32395489.21 37446805.19 31521365.15 36855891.27 24279810.1 2'-Deoxyguanosine 12809410.93 20278751.85 18548338.6 25388795.43 20930664.33 103514006.9 77914150.03 33629353.66 31837954.67 24204183.44 29239184.44 29315649 22710663.26 27386160.09 28933792.53 20073552.15 2-Hydroxybenzothiazole 8211796.141 6309065.495 6675242.89 6233666.592 7742899.063 8522592.051 6858967.367 6719822.201 6501785.3 5620936.323 6263948.953 5053182.296 6469364.346 6512786.833 5340563.09 6641331.759 2-Mercaptobenzothiazole 135654811.8 83921486.6 58005375.78 87858933.85 51542125.17 8075854.922 44948105.3 3940692.557 487766.1985 355966.1471 560549.7386 562351.3285 58247727.25 148455184.7 82971028.46 172837732.7 2-Mercaptoethanol 990187347.3 1076354365 994215083.7 1419810283 941230582.7 987073619.6 927463043.3 973614136.5 1257300797 975158052.7 976735066.5 788474738.7 824947183.9 1343943024 891822367 923415558.7 2-Methylcyclohexan-1,3-dione 155250022.3 170757402.3 123304421.3 123639795.6 96929550.89 136566258.9 110162119.1 105690149 111528013.2 160479262.7 128586390.5 104840171.5 84544298.15 166532233.6 120131826 133498456.2 2'-O-Methyladenosine 10458730.06 8610922.967 6594862.576 7310437.577 4703199.557 18296188.31 11085363.72 8461388.863 9941015.034 10526412.36 10010022.3 7040932.472 7834215.754 6967757.256 7291221.453 6872113.279 3-(2-Hydroxyethyl)indole 6685516.866 4050336.365 7257593.878 4151815.192 8198523.098 5893544.965 5052440.372 3603168.859 4589014.574 6122641.207 4311225.117 6386209.975 5839178.842 5357566.011 4984511.813 6548947.112 3,4-Dimethoxycinnamic acid 15794710.28 10566509.32 23304050.54 9342762.698 24447810.44 17327883.13 25190498.16 17404046.23 2625721.181 11100261.42 5056255.389 9352378.972 20073097.57 8059420.493 6118277.234 9703044.416 3,5-Dimethyl-1-phenylpyrazole 171629.4791 172003.3775 169332.1227 184617.6186 151741.9805 167610.7972 179509.9901 183526.8709 16909264.69 16133303.62 21616364 16949208.15 153539.6467 185706.4743 201564.0268 189680.699 3-Acetyl-2,5-dimethylfuran 16491724.24 21712557.14 17426219.53 15742346.5 82002543.38 87223996.74 79790946.37 53927037.16 26683335.35 17001417.98 17476495.89 28853578.46 82666089.76 165225701.9 95766663.89 83296788.31 3'-Adenosine monophosphate (3'-AMP) 80912770.7 112194835.9 117042798.2 179684095.4 223854053.8 373032259.7 220249112.5 247862554.3 127595118.2 85798505.35 39088810.9 119640068.6 69973185.9 275492190.6 173168742.2 174891818.7 3-amino-2-phenyl-2H-pyrazolo[4,3-c]pyridine-4,6-diol 4717355.269 5051828.087 4542982.158 4906823.044 4971654.087 8326102.938 6093070.15 6812192.703 4546255.16 2876775.535 3472481.783 4431177.729 3658631.223 4606838.204 4599701.363 3854884.327 3-Hydroxy-2-methylpyridine 7284371.336 9561611.494 8267423.786 22382848.54 5912420.887 6339329.607 17849147.68 13843120.93 2988689.642 6546875.767 4524026.015 34449225.77 8721762.576 14823497.2 16400171.82 15793353.09 4-(2-Aminoethyl)benzenesulfonylfluoride 2198291178 26388998065 31243322341 26563865301 1866159124 39103252481 20258906747 23082347513 2205041363 4475290205 28176421713 21967705345 18080474586 2750085365 23696355381 29441834350 4-Aminobenzoic acid 7092468.676 4928700.501 11754404.81 5417125.031 8830000.145 12792043.56 10120219.05 14138284.28 4001403.771 1049408.869 1770192.268 6778899.366 1914295.19 3750640.848 4687473.86 4753856.169 4-Butylaniline 364105579.6 233422311.1 393957902.3 217008588.7 462456234.8 528446769.7 388331712.6 278739105.6 205079.8419 251359223.9 235562139.2 483376067.5 152810306.4 249566144.6 269723632.9 213498042.7 4-Hexyloxyaniline 25626865.67 26397383.62 16566189.7 18622058.41 20821406.69 17730844.26 40062795.98 38077367.3 17886822.17 16012941.47 24483154.72 35023942.54 19992116.08 13541784.45 15517395.05 17303725.36 4-Hydroxycoumarin 17597155.58 20133245 19056305.36 16292072.06 13128480.07 16021146.96 17066739.37 16011414.57 18249284.97 16843970.76 18976834.79 16612123.66 14685138.93 16395068.97 18163458.39 17221381.56 4-Indolecarbaldehyde 29449378.81 23054426.67 33035207.1 51263556.1 20015719.71 28971633.58 17790635.59 20210088.78 27289926.49 35657460.28 47616344.81 31862136.68 25775090.4 39749086.28 41906443.85 43022976.35 4-Methoxycinnamic acid 2970721.048 3619968.384 3670304.077 2815371.089 5905935.239 6459869.874 4213850.039 4628833.322 1228085.119 1022518.776 632948.3071 1238000.769 1120802.603 1744802.867 662938.5021 1463165.673 4-methyl-5-oxo-2-pentyl-2,5-dihydrofuran-3-carboxylic acid 22032343.82 24443070.99 27482397.59 27191977.52 23130093.04 22603866.52 20536397.35 25011520.99 20197634.81 21326679 29136712.09 32337208.96 17007309.82 20276314.3 22266317.02 21620308 4-Methyl-5-thiazoleethanol 19588598.77 22271726.76 16088535.11 20014860.55 20768711.81 26360457.09 27761626.02 23041308.85 19725034.04 20477475.92 20434330.14 22627180.01 22402794.73 27546045.65 26107454 25788657.54 4-Methylumbelliferyl-α-D-glucopyranoside 3243950.565 2276951.797 2602666.568 1514899.928 5594598.793 2116442.077 3122311.152 1912969.362 250063.54 650543.1507 240670.3121 2228335.088 2218725.845 1556093.16 1980616.563 1992575.378 4-oxododecanedioic acid 25013576.07 33516865.65 17799486.98 32568361.72 20645494.23 36351392.5 21252416.46 32703478.85 51657332.27 78323072.35 20187217.39 20660455.49 16455582.04 37706889.74 16618891.39 16768179.49 5-hydroxy-4-methoxy-5,6-dihydro-2H-pyran-2-one 50464729.2 130347663.7 181716343.2 237922.9749 39230396.05 53425331.65 872616.8031 480076.6549 49340431.6 70341853.03 62312704.95 13024.40167 51178759.94 155308630.8 143451520.8 180468140.3 5-hydroxy-6,8-dimethoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one 14139968.3 38335444.23 30542224.62 5272336.272 9173125.465 8810389.303 4411751.217 3986741.011 6756032.106 494904.0447 2513476.352 993023.1608 384408.6977 627363.2369 387387.1607 605931.7335 5-Methoxysalicylic acid 15091171.4 49646451.76 96643151.51 6907837.003 120034221.7 69989622.51 17539700.82 18207037.36 96592066.06 106356610.7 39677883.75 82790140.28 64125006.68 322076175.8 103836090 120053015.3 6-Methyl-2-pyridinemethanol 27611863.33 36391536.13 25130248.35 40704601.53 15498164.18 14395090.64 21541978.22 20378965.23 31787297.17 35076480.28 32780774.9 34039987.73 36459160.54 24927808.81 30401830.52 29884354.7 6-methyl-4-(morpholinomethyl)-2H-chromen-2-one 317714885.1 503580154.2 336212791.6 574273553.6 461897279.2 234800096.7 1070700587 702683453.5 374082561.5 448860815.5 549544753.1 761195733.9 654862026.8 503712218.6 726244862.8 533115379.4 6-Methylindole 9942468.739 7666188.449 11472089.95 16329257.23 6662081.428 9388568.701 6311035.181 6895256.445 9023878.066 11151045.62 14319691.95 10385089.68 9023645.934 11900172.57 13224138.9 15297912.3 6-Methylquinoline 14724218.65 11700204.73 17072076.53 24624572.41 9229103.201 15536942.23 10144945.99 11952915.74 13593698.81 17876026.38 22382591.92 16227739.18 13357670.27 19047447.01 20173595 21285112.71 6β-Hydrocodol N-oxide 761829.8083 214968.9339 669633.6502 244532.2183 678467.8499 630592.2844 468408.759 286227.1955 268122.3063 1195170.882 671094.0061 11505055.74 2196502.702 595159.0872 1489585.118 857744.6429 8-{3-Oxo-2-[(2E)-2-penten-1-yl]-1-cyclopenten-1-yl}octanoic acid 1700338645 1778983857 501978953.7 1053190678 683006311.3 1399179350 1335876134 1247363752 556562668.4 788454030.1 511650270.7 839559806.1 530789278 274768012.3 463086057.1 442004843.5 8-hydroxy-11-(hydroxymethyl)-1,5,11-trimethyltricyclo[6.2.1.0]undec-2-en-9-one 5221816.807 6434368.489 6536681.995 1968170.173 40914553.65 35941854.71 21595579.2 17455979.94 2656163.681 1645087.103 2959651.48 5010207.561 6562512.919 20544319.82 11247930.21 10560925.11 9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.0Âa,âµ]undec-6-ene-6-carboxylic acid 2990282.784 612596.1662 2469060.865 1184391.204 65853234.79 65557884.1 51337061.36 29554895.78 747372.846 2248850.725 1438977.625 709580.3506 1341220.917 2616113.407 3124497.282 1808602.155 9-Nitrooleate 13131221.39 13435886.32 9144753.884 12678234.99 20236018.15 26752285.2 20545996.72 25131092.65 17388384.81 10396347.75 11940585.75 14653383.6 9086015.012 12190550.04 13620627.52 13911464.32 9S,13R-12-Oxophytodienoic acid 1952136911 2238226951 1377611926 1308282288 1003595727 3626683865 3785693344 1448880196 1097255795 889438065.3 1640953250 845613605.2 465108397.3 924530991.4 688784430.7 1578170303 Acipimox 66665216.05 29928140.27 11692379.95 42566623.34 2099304.537 3472640.628 1045012.373 2129999.712 5337465.781 2089782.618 1549091.294 66161361.62 1289068.919 2067096.898 962738.4627 488683.6076 Adenine 2903337950 1512027793 1689614804 2345500322 2581953844 3035396656 2728824463 2363433566 2880497190 1871375431 1990409586 2609274460 2144826597 3171257743 3330292906 2389564764 Adenosine 15300825.37 12817502.15 14170044.3 16684082.97 19190040.54 95761054.3 24574882.55 15007812.01 15755241.84 25863786.08 21038173.03 17755756.56 35152403.75 27034566.85 30057699.81 23453412.06 Adenosine 3'5'-cyclic monophosphate 53562032.74 9495934.911 31925883.98 17555039.66 22722084.64 10953773.28 7321851.446 20627347.02 7697714.339 13312444.85 50530419.76 9787376.845 8469158.478 19382632.31 32651054.46 28134850.17 Alanyltyrosine 7333418.583 6798461.98 7748498.312 5907544.485 5489801.752 8698272.482 8444040.175 10016775.26 5646329.342 9414681.341 7291337.685 7592699.764 4801579.247 7150655.928 6448895.975 5554390.17 Anhydroecgonine 312287906.3 310782340.3 260914195.5 245421882.5 198229460.6 175335817.7 220967178.9 158683644.5 491991141.3 440161459.1 373850372.4 253099619.8 361024854.4 306216862 309118341.6 295342081.1 Arecoline 8579521946 7646845456 6368828539 7946198648 2998302472 656692580.3 10220891143 6011977009 7945067186 9127882092 10501761400 6401062229 4015410800 4769056655 4324505009 5344403318 Atenolol acid 934901.5773 349188.0349 1667370.232 1094738.197 10738655.21 4718501.613 9066756.794 3084592.757 1049919.363 452911.0932 533735.6675 8899007.612 3453703.274 2926422.23 4235859.014 1572375.229 Benzotriazole 309703266.7 277435660 304306563.2 294224959.4 170607091.4 88037399.8 276605719.5 297705236.1 254770255.9 245268798.6 311962008.8 237428419.3 219508879.2 246616613.9 243649999 282194261.6 Bis(4-ethylbenzylidene)sorbitol 244757007.8 249246582 234814103.2 194107537.2 204782000.5 263233962.2 264226136.9 254026100.9 260372539.2 276283388.1 230745691.2 222006051.4 227864870.9 264810414.8 257595879 199396519.1 Caffeic acid 9458385.381 5880180.626 8171450.269 5821093.693 20370017.07 20710364.85 15113682.23 12866785.16 4360201.649 3003089.055 1960389.036 5315245.933 5487950.434 5407316.094 6848439.396 4649368.284 Caprolactam 67921900.56 77062275.31 67539251.03 79475334.86 49138120.7 56703777.8 113164579.5 68787711.91 64643423.59 70854788.52 67937214.77 69686949.19 57126652.38 63283864.79 69914160.56 73504682.15 Carvone 5915904.674 7743910.354 4317547.069 4585121.53 5439411.75 10276633.58 9171375.759 9778008.797 3714544.188 3356581.982 4757745.291 4508904.633 3140005.096 3588297.674 4705241.009 4494125.988 Cetrimonium 2052594.39 3173535.608 1797065.017 2050368.614 2038536.859 3819348.741 6766698.151 2090217.344 2389920.354 2922827.849 2347686.189 1938573.176 1350744.622 2316051.085 1498863.84 1469367.044 Choline 439210304.8 183393778.4 1684870178 273326068.1 2113753788 658950007.9 477006935.6 1230366186 279904284.9 408114969.5 718941170.8 1340307267 288364833.5 81263021.75 221603555.7 1063817543 Citral 4236076.065 2134862.784 13508525.82 4586974.978 9170841.692 2113325.062 4561677.911 831131.5966 4375963.27 6166394.838 5347307.27 8329066.767 5533649.14 1903182.753 2615415.458 6901731.278 Cyclohexylamine 76311688.62 50738283.22 60666781.23 46164158.97 57068891.88 102995176.6 63904953.32 69367613.45 89529632.63 61630928.56 63442448.74 93744723.16 79538695.09 35730783.31 50130748.77 51725458.19 Cysteinylglycine 9070224.356 8668671.444 5703181.009 10963967.7 12350083.75 25229926.33 20150091.56 24775120.74 23334647.92 16196629.81 17843438.88 18717412.33 18574059.44 19628131.2 26796589.06 13855260.38 D-(+)-Camphor 7624779.164 15739064.91 13658852.75 58916463.38 10753687.4 6941334.101 4592160.714 9108205.798 38093016.41 44038686.23 31847424.47 59928134.29 2805349.366 5705004.397 4227794.108 12675504.72 D-(+)-Proline 159240141.5 174181396.2 166095304.5 233673139.1 214337466.7 177984798.1 166026992.7 196852335.7 72536083.85 185639991.7 172611504.3 158139350.9 294009612.6 169820865 313125813.7 407350574.6 D-(+)-Pyroglutamic Acid 119939134.1 124410833.1 131945889.1 108298475.4 123876198.9 169971328.7 181517360.8 112151087.6 85577436.4 160261070.1 99251993.69 190260150.4 119130131.2 142833506.4 210248505.9 152238039 Decanamide 25357761.44 18389702.71 15413361.11 25832108.86 23503647.95 18725003.22 16289003.17 12404436.67 21520431.18 20133444.76 17358486.56 19383591.48 23676526.16 33735702.18 16699256.19 20562667.23 Diethyleneglycol diacetate 14075110.94 21651263.01 17649167.77 19178491.15 12412988.26 20068293.64 152163783.8 18916711.37 14764833.1 17664764.63 16995962 16648325.21 14175836.24 12574936.17 98400972.42 12990034.04 Dihexylamine 1447681.383 205835.6782 267377.0571 207534.9132 3948032.893 768750.3577 11341504.59 985007.9039 454798.6153 180828.555 202725.8118 718960.7277 210159.0514 374859.3134 483888.4626 269495.3003 Diphenylamine 61522246.63 83775895.48 77392895.25 75757167.81 68125395.06 111999788.2 100495966.9 112652040.5 63343968.12 51974387.9 58162020.64 131920949.5 78535345.2 57006645.83 57141117.09 52797020.82 Dipropylene glycol dimethyl ether 3430408.81 3088901.787 11008688.28 3013937.533 2361237.555 5138690.891 1928991.782 1093774.807 1700555.861 664622.3177 373053.451 1194041.428 1787278.738 3674812.965 4559704.308 3390036.588 DL-Serine 2170279.456 618219.2802 1555443.861 731983.1343 4481482.682 1829059.323 486293.0716 1024765.559 16014659.9 3352900.976 1098334.619 894932.4455 6688882.909 3880147.112 1007851.131 624070.1787 D-Panthenol 48285560.98 39138255.55 64002950.69 74234671.21 45094797.15 29307974.01 59690326.56 72295932.25 98877754.59 41019706.37 65294811.93 26291883.75 22947690.36 139675661.7 48712111.26 88687562.57 Ecgonine 977705765.6 1187460554 922510049.3 1117762637 609847542.8 581089135.2 657002491.4 768251256.1 25725975.04 1187204815 988215343.5 841881213.2 785594443 945601667.9 866202635.1 977070506.3 Ecgonine methyl ester 45396456.5 45689310.77 47287006.74 40879523.01 38222193.78 50794316.92 39552111.08 35170778.89 39914582.4 38751427.78 43249485.23 38887188.66 33238318.03 47447994.57 46249490.96 47211692.18 Esmolol 240156319.7 170528346 212352381 148384210.9 169387796.6 133857303.2 168788117.9 128894503.2 208956157.5 246540328.5 197918377.8 492568644.9 268285456.1 172097051.7 298663962.7 179710910 Ethylenediaminetetraacetic acid (EDTA) 9094328379 7290300264 10727004516 7451705179 10509786101 8425952181 8513289646 10055465488 7765624134 7280924744 11418173780 7386989262 6493059602 15885396494 9902364985 10464680470 Ferulic acid 94150288.84 51813451.46 93598245.99 51787625.52 365745967 195550153.4 255424077.4 106713030.2 12136314.05 18390970.26 3048643.883 50050228.7 115781468.6 76382611.67 62266383.12 63625052.52 Fraxetin 188150.7871 195954.2493 237373.4368 276189.8975 32545276.88 29567214.61 14442032.68 8996528.38 208670.6416 177785.5057 198285.1023 251222.9085 296976.9604 4147900.538 411377.8956 324235.7805 Glycyl-L-leucine 25049165.51 30046185.98 32787798.5 30790540.25 36777144.83 67019376.73 35994282.72 43914314.36 14204380.89 28067392.49 31255713.66 27747470.37 14249546.62 31588309.58 27221199.49 25769026.66 Guanine 188382880.6 208986173.3 199088115.2 294114018.8 181287015 291141866.8 338395549.2 342759807.6 221333201.4 172575492.1 270176852.7 159970396 205995358.1 257365509.1 230056408 173298655.5 Hexadecanamide 315018201.1 177045161.6 63673901.51 473548029.4 5043095.461 1319140.156 38775926.95 1461488.924 6915126.054 184289852.1 694413249 316900784.4 1305448.292 85992871.01 190893814.9 196667854.7 Homo-anatoxin 32711083.17 23192284.93 25290264.13 23186659.11 14145042.61 13547882.92 18235078.53 12334595.27 33002822.23 24951714.58 22814559.25 53499494.58 22735698.81 13233425.4 26936664.56 12034564.2 Hypoxanthine 67768623.29 258307974.1 340638011.8 126531638.1 194245980.7 248116850.2 486998764.6 178491182.4 116996488.9 246703930.6 200455365.2 195785772.6 162950934.8 208435824.6 331285865.6 171816118.6 Inosine 7382202.568 6524614.961 11756103.69 5993877.081 14520611.69 16215260.66 13211602.06 12512779.12 6172496.217 7794752.615 9530675.74 11421094.6 14647562.4 16537181.05 21917434.65 12052130.36 Isobutyraldehyde 91197532.82 76161437.31 76565075.99 74851932.59 68511784.64 69122159.64 66363410.12 57174004.56 78300276.9 83940723.49 79638927.34 56364888.43 62959550.34 117956866.1 100584869.8 110953187.6 Isobutyric acid 274336534.6 279183154.2 276214010 259978074.8 202759878.4 289028003.8 234890943.7 225046884.8 218174453.1 273587634.2 297165836.5 181795663.2 173259166.1 326673423.2 299589157.8 322149640.3 Isophorone 153281920.2 235330894.1 341211271 208494134.2 243911082.3 253070751.5 215592113.1 186715585.7 228204203.9 228284538.8 197366896.7 227611258.6 162645251.2 249951029.4 216648547.2 357555541.1 Isovanillic acid 30573170 29920718.9 28500811.34 23697475.89 35543343.63 32552520.01 31365980.65 21789530.11 27324600.42 25711701.75 21738407.21 29638466.67 25530466.47 21857379.88 27550422.91 19060244.19 L-(-)-Carvone 2594284.383 3936216.328 4026863.831 1876405.432 9712364.642 5058533.381 7646865.474 5557418 1815992.271 1092015.414 582183.2123 3649530.976 10293287.57 10377049.43 9202475.88 3392499.783 L-(-)-Methionine 90543125.38 49579923.79 51612626.53 43122837.92 107348303.1 118659538.2 86505842.14 67085722.15 78455561.31 108150292.4 68125705.76 54440334.31 83731098.09 125420556.6 55831642.88 71519132.97 Leucylproline 30697301.41 46889446.63 30409982.6 41891383.52 46872386.35 70283649.57 74432270.71 67575432.27 57837567.3 63983948.62 61595978.62 40551152.1 49613362.14 55374127.49 39941251.01 44879258.65 L-Iditol 5822031249 10180227170 7234607461 6684604841 5822655032 6646367699 5057003633 6921273304 5576665790 12133084525 7455130668 7287638299 8450235635 7348035266 7089670508 6743555706 L-Isoleucine 431510719.6 279387335.7 340413720.1 272889350.8 363488660.5 498163911 333104661.9 329958905.4 215360880.8 367721300.6 278311318 242615960.2 414683788.1 478635663 527201413.7 558841407.1 L-Norleucine 1689273686 1305885295 1421897327 1487793177 1852815162 2595732202 2068725009 2038425463 1337321181 1475591223 1397057456 1096382257 1605409493 2291862914 2096219959 2098995283 L-Phenylalanine 2478688407 2191516938 2359413718 2520406638 2642932896 3585765368 2989130516 2885904264 1600938595 2174280279 2266628885 1843533010 1943494139 2813175758 2518219611 2527107981 L-Valine 291875406.5 191381562.9 197120378.5 162438533.2 234357597.9 339774644.7 216845189.5 240175838.2 131296251.6 245298532.7 203116315.4 159360313.3 258836926.4 286598113.4 370062182.8 312629161.7 Maltitol 20667511.41 24061860.65 24439684.76 18096444.36 15280573.85 21823198.3 17438633.51 14259323.27 12403583.01 18492618.3 21134187.97 20322236.03 20168030.52 13373967.49 21748776.18 22273307.49 Methyl 2-[(3S)-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-1,3-benzoxazole-7-carboxylate 4453798.871 7434784.993 5230345.54 7298166.939 6473298.385 3126844.229 14956243.55 10538360.23 6790042.26 9771630.84 8324220.362 12207012.84 10093137.6 7115888.328 7734942.656 6159276.161 Methyl cinnamate 12116479.87 5628361.069 12349444.73 5034599.757 12472555.63 9943005.338 12649690.32 5681859.596 2462576.862 12203807.35 2901908.738 21093199.88 16658463.18 8872062.107 6711445.914 6576784.252 Metoprolol 7173805.559 7302282.617 4636406.992 12777899.17 8049231.919 3101950.853 23722531.82 19107641.41 11281991.99 7271501.404 16429796.87 8158553.4 7569610.54 13107457.09 11519139.92 11683106.05 N,N'-Dicyclohexylurea 131792248.6 133268399.2 141913983.4 147984820.6 132057291.8 104359007 132723300.5 149366875.2 156612837.9 121236700.8 118146052.1 139492732.3 120544470.4 116644724.7 127702514 128907390.8 N,N-Diisopropylethylamine (DIPEA) 172040568.9 133214410.2 124512715.6 129793272.7 97552415.3 130514421.1 109922893.6 51430697.02 56451358.4 36494731.53 54265319.24 35248934.62 152747243.6 166878160.6 110061575.3 146016655.9 N-{4-[(2R,3R)-3-(Hydroxymethyl)-4-isobutyl-5-oxo-2-morpholinyl]phenyl}-2-methoxyacetamide 19474764.58 15038455.36 11081815.92 9547505.105 19841370.9 23116365.1 14220292.47 11575085.29 17219486.62 15152939.82 10311060.22 9773379.573 17030214.06 20797917.21 19586304.59 9762655.321 N-Acetyl-L-leucine 3281314.092 3025739.257 2855176.722 3977838.924 7378173.402 4015809.245 7178341.814 8419864.071 4552936.474 46783722.54 20677090.43 7177141.876 5448234.955 6984682.144 13016408.61 12827900.25 N-Acetyltyramine 288725.8132 865136.3097 703640.5718 228446.1345 2388690.619 9478637.091 2980810.121 1495076.548 1064760.404 745692.7757 655459.9624 815597.6105 3002770.087 9342565.595 1372935.897 2054203.648 Nadolol 16277244.37 13330626.59 13264764.68 15285201.69 19546577.38 40238884.98 13686131.51 16289315.48 10111111.09 4800208.918 4053051.755 17193446.56 7417189.566 5206267.885 11084149.9 2195836.429 Nicotinic acid 1-oxide 1596948.058 1502002.037 1487130.897 1355156.664 27902240.91 23244434.44 19289228.41 8908680.496 1687159.739 1338009.247 1752511.405 1420030.05 8696371.698 30485826.07 10000266.55 6431110.519 N-Isopropyl-N'-phenyl-p-phenylenediamine 36558964.21 31860043.74 34196609.08 31762267.52 34928191.46 13958456.14 28865846.63 23175936.43 43957792.68 27348994.85 26329338.66 47506306.93 39404702.1 31037535.64 36835189.69 30489688.59 N-Methyl-2-pyrrolidone 160335045.5 189241642.2 172558855.4 177064850.9 182058222.5 195070192.2 116637525.9 119998999.4 106327088.8 119868048 128172578.1 145209522.9 127747347.8 86809154.21 127879458.8 57668010.21 N-Methylcaprolactam 86872534.4 76385980.18 64221588.53 80756163.05 29636813.31 5166087.228 98068865.6 62526328.87 87912326.22 91883590.99 107744280.5 64032245.28 43959962.25 49527345.86 45975768.63 53277368.53 N-Methyldioctylamine 3177348.653 5724816.426 4173300.862 6783510.733 3354269.37 2386032.066 5050970.936 10208668.21 1702726.291 1781794.991 1306612.159 626841.2179 1288082.809 1989983.123 1666029.233 1615709.68 Nootkatone 1310435.521 1253466.685 1608187.186 1543169.181 461537732.1 13989747.46 171700594.8 55566878.25 530114.8843 1853042.149 703768.8479 1597826.338 8353921.564 118540174.5 19992577.88 2676864.227 Norfludiazepam 93986492.66 91763938.41 65563782.58 75620420.25 12164136.14 691822.3224 37271213.85 33205886.57 122966786.2 106355664.7 121697137.1 85917619.11 87067870.03 56966681.37 59741837.22 71928329.38 Normorphine 4134143.549 11115675.25 5951754.497 10081400.25 14311538.1 9235386.725 9532893.6 10578243.35 9485737.999 6163623.859 3905689.479 14205005.6 20220459.42 11330760.59 14818171.43 7279558.993 NP-003800 1719142750 1318465012 1069631791 2199018511 1998945455 501960775.2 5012925516 3061666242 936136645.3 1003224432 1614583054 1374429210 1965410808 2045413646 1845371136 2239826748 NP-007909 2777193.579 3114712.902 1379907.34 1512215.006 1308134.012 1236631.165 2499877.359 987919.2852 5313188.579 4733198.118 8086532.952 1181408.901 1391441.54 1510273.866 876228.8615 1263779.211 NP-008952 1574964.159 2642108.356 3392097.241 1284590.091 32477956.35 58037691.62 11775494.17 10644593.78 3938445.498 4339352.919 2848692.838 12976672.88 3964809.37 4198735.683 4654013.449 5214297.585 NP-012616 945569.4123 339170.8517 722809.5899 472746.7672 4717328.107 2162529.784 4288571.919 743268.189 509739.5978 819260.3304 720328.5509 756114.3424 1140073.372 9415011.852 1925531.854 1784573.195 NP-013210 4153560.425 4834454.084 3445133.139 4096543.247 10253900.19 6709661.084 7633653.316 2298675.926 5548161.346 8943241.976 2577242.646 11706236.45 13128323.23 8393678.471 11922300.04 7633467.932 NP-016455 2286104.314 3331865.557 2882776.475 3953936.546 4943578.288 8138960.116 7854632.379 7842820.999 1779825.286 1790144.134 1678933.341 2289630.357 2512321.018 2681468.469 2838901.873 2857453.004 NP-018661 4490281.551 8115295.19 4021109.126 5930236.263 5214197.676 8569960.303 9309992.643 11231802.04 12197154.14 8068221.769 9803125.865 6465988.016 6364739.972 10896410.64 9345387.077 8525073.818 Oleamide 630376787.7 277149111.2 68395147.9 669520851.5 155443363.5 1271150.72 53067299.49 1343538.545 1662174.112 218817337.9 970072033.6 387282093.1 1062084.697 156236503.5 263769261.4 224640771.7 Oxymatrine 21796042.14 12374079.74 9965263.42 10938675.12 7302711.513 2383381.164 24211225.98 14476864.55 12333632.45 13799747.87 15751447.26 10626024.02 10029664.01 11090179.02 12076712.49 9746845.987 PEG n5 48441132.98 52255708.54 47512909.51 380628267.5 35894964.01 186414535.1 64028041.33 113707946 1478200119 1761328226 240734473.2 56097344.46 75981513.88 774009589.8 89595717.24 103349686.3 PEG n6 37042501.73 44267268.48 36455074.3 221916953.6 55401453.65 219443788.1 78286118.95 49242422.7 1249298439 1713392082 169739549.8 48577018.59 44474163.42 650096241.5 42924079.53 55194544.29 PEG n7 31346980.02 51615273.16 33095107.01 264085723.2 47468095.71 469822023.5 47144464.35 70827364.71 1716919007 2734766801 139158318 42299152 37927018.58 869078654.6 33546248.01 53715396.34 PEG n8 21030986.34 40093719.25 23303927.22 183082777.1 34647705.58 342278512.5 36613460.57 54081236.55 920398161.7 1231729692 111311020.8 31859127.7 32082485.9 505706248.8 24165931.42 44214878.82 Phthalic acid 46730587.31 59253371.8 53320807.7 72002720.38 38705569.68 49281013.91 53123428.48 52067799.24 145866904.2 177187024.2 61171283.91 50091217.82 46455449.51 87165486.85 51745524.68 50185198.23 Pipecolic acid 10458228.39 7084426.229 8124980.323 10085942.82 1128934567 1049909919 683532249.6 397162810.7 2430327.208 5454101.326 2592287.501 6805261.105 102863951.6 425277833.9 166678379.4 106896122.3 Prilocaine 26169297.74 21122617.34 15500065.98 16254727.66 19510031.77 23782981.03 18905694.75 16712260.93 3062176.105 2210724.955 2991516.576 7123210.703 3871099.763 4765130.712 6262294.133 2972239.188 Proline 19964874.37 22338211.78 41191920.54 24784177.87 16441751.78 57610455.51 92791625.43 53180057.99 13440448.5 9316569.321 22838191.13 30272669.25 8922977.997 30707426.95 21237016.03 22532862.05 Prolylleucine 139734977.4 70028115.58 91962697.76 77822523.14 117280155.7 95260562.38 123203355.1 63145165.98 105016020.6 121842682.6 98378291.38 109335201.4 113725976.1 129392339 132584235.8 141240395.9 Pulegone 32235486.7 38714892.45 51549075.31 59275202.17 12128514.5 17509175.24 6019342.771 8598642.109 69577332.6 85450995.29 57442820.87 139057361.4 9441417.464 9608579.735 4882727.166 14959809.52 Pyridoxine 3403294.522 4660701.504 5721086.012 14577184.71 6162576.613 1869295.826 47500336.9 19323264.95 3853475.331 8670643.684 1630404.868 9125513.926 13773100.41 6753392.328 12710093.66 15536004.2 Resorcinol monoacetate 7174180.018 4413228.461 9266835.469 4821247.007 8196105.201 2298512.617 3212069.009 1064021.424 5402100.611 6745761.868 9661420.111 11454058.38 971186.9067 3132295.386 3479359.659 7718320.278 Salicylic acid 4489002.235 2353084.211 4327883.529 2196753.044 9427819.174 10087511.81 7164134.413 6652431.453 3597621.659 2653922.478 2465123.18 4277060.044 7120847.641 7115265.766 4553263.91 3487851.986 Scopoletin 1844617.013 1076283.674 1224169.213 761217.2034 17950311.73 46784392.43 40717810.39 6156988.724 1197017.607 452019.1993 281978.6653 361058.2103 925288.2693 3635701.03 1866873.426 2391313.031 Sebacic acid 3875311.932 4893955.9 2863438.375 4126162.39 3021003.514 6577470.595 4802454.205 4578082.252 10389295.47 18175638.79 3198632.624 2532775.899 2172395.885 7111175.922 2356163.644 2300050.938 Sinapinic acid 61934369.06 40314074.09 30844025.12 39415972.03 56697359.08 75166539.62 63902554.26 46735172.51 21199467.08 33359545.95 20925589.34 42184477.72 32684908.69 48047646.75 50067989.05 49770984.33 Solanid-5-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1-2)-[beta-D-glucopyranosyl-(1-3)]-beta-D-mannopyranoside 934655905.9 652175303.1 1013611215 776707670.8 824836478.3 695104460.3 678678127.2 738640445 967427181.5 985528665.1 926445761.4 987922719.3 905290800.5 1035205255 989600896.6 1020926427 Solanidine 1067255462 679812181.4 1118845147 817712272.2 817708220 753141469.4 827436736.2 762591408.1 953629467.9 964641060.8 927102460 1018186764 922559946.1 1104044205 1148717664 1044620280 Stearamide 6492144 49617651.74 77710703.2 7452077.724 26708959.69 12317599.06 22688425.53 3952066.924 8092357.672 44281467.75 38626517.68 363514781.8 4185663.07 13003812.64 91716050.1 28759744.71 Syringic acid 38797395.77 24692766.37 30389223.08 22678678.84 44289485.41 44229802.26 37692334.75 26257631.06 19791976.62 25582868.52 16259126.92 36640582.91 30032269.66 31317413.88 33390514.95 30231642.98 tert-Butyl N-[1-(aminocarbonyl)-3-methylbutyl]carbamate 115098525 118707321.2 122403291.1 134276221.7 97207957.61 164922162.9 157264955.9 158818851.4 134964910.8 138023882.4 132118749.2 109936128.1 107165272.2 134169086.9 122686470.9 106908036.2 Testosterone cypionate 13634426.4 10645782.12 15597624.71 12505026.83 10648363.62 11550170.67 9095550.581 14877078.32 17399482.8 18970195.17 25585596.4 16497887.95 15601801.6 27511605.33 23961012.34 26187863.33 Thymidine 5321328.164 8181086.151 6362627.396 10909525.39 9306306.838 46376675.94 29556449.38 13739728.89 12456004.53 8974711.892 11594633.48 12235426.73 9200675.408 11216612.38 13267602.21 9620987.446 Thymine 15316343.61 27733673.84 21401356.61 32933580.21 31360712.04 147934482 96055594.7 43982253.62 39200865.33 31778744.24 38303134.59 38078400.47 32950033.66 37817805.22 42769674.21 28392706.63 trans,trans-2,4-Heptadienal 29641121.79 46957319.86 30874149.23 32197856.82 22848063.37 35773198.66 30931104.9 27569125.71 29735795.54 32446504.79 38552229.19 34073297.53 20125582.69 28761069.66 33296748.99 36002730.87 trans-3-Indoleacrylic acid 1358436889 1094010814 1520970937 2269495817 906929732.7 1362506111 889243428 1007966224 1167916795 1555851441 1948615737 1434001196 1198902472 1751673999 1882914080 1952963166 trans-4-Hydroxy-L-proline 43396314.68 923165.5578 96376867.6 2632.256177 27872683.51 44941872.91 99070314.19 10123947.03 5388591.396 78516791.92 51879087.4 2644.234857 11184565.72 63801608.35 12346.69838 152815.1412 trans-Aconitic acid 173463323.1 152786031 157247233.7 140938099 299025034.1 202486494.1 264859985.8 160336741.4 15059398.98 20688458.75 12884398.47 71506808.01 47690043.64 56181724.61 43268266.02 35463468.33 Triethylene glycol monobutyl ether 7753935.057 5864968.122 6979754.269 5917240.884 4094339.752 6386355.319 5838339.423 4962295.728 7750751.76 6560334.079 7561259.766 6287388.454 4658481.268 6481963.153 6387793.489 6107601.33 Tris(2-butoxyethyl) phosphate 2185047.641 1978547.524 26225538.53 2086771.234 1582491.889 3290432.127 3936096.013 31036530.14 2764763.387 1963025.92 1530343.143 1997816.997 2788104.2 2649681.165 1895581.067 2321136.125 Tropine 1212572990 1181189961 636377093.8 1028154680 1079672395 1112050590 683743824.6 712821433.2 1244121873 461362989.8 868204787.4 1058926203 604279533.9 417966647.3 813614460.6 249831090.2 Tropinone 192782679.8 131750166.8 187419760.1 118320087 149376850.7 206738534.3 170062674.8 124628587.8 145429820.6 181810929.3 169476711.3 233472516.5 158270310.4 137309145.4 187252853.1 112592080.9 Tyrosylalanine 6589530.059 5490344.504 7326662.479 5586710.711 3045479.074 3292853.709 7369641.181 5656691.481 9408165.635 12783985.88 9201677.589 8638720.088 7776246.444 7913823.262 7407644.814 6190427.604 Uracil 533552192.1 420052119 507234986.1 503838398.9 662934424.6 931471682.8 800256544.3 81712963.18 336697921.7 366284855.8 351197699.4 493620652 469776212 523089909 590544301.1 460331114.8 Valpromide 17816007.12 2995516.397 5806947.692 8519813.022 1690150.459 786132.5169 7436146.259 2612795.763 5832264.485 2178961.379 72719572.44 11564101.92 3457807.238 19681165.36 10275951.52 41233036.88 Vanillin 18227964.61 10496701.44 22569621.12 12412787.66 6064367.393 5011092.729 17276510.67 8631608.656 4918568.844 13023411.2 9712393.743 23532519.14 10615355.3 20149364.35 17373492.43 30412749.49 Viloxazine 16309111.71 22409476.27 21160255.63 25773623.7 16078161.74 28405283.59 33279613.71 28444755.49 18748793.95 16248587.04 15031677.5 33884540.27 43597583.74 34251085.75 44102138.04 27437745.22 α-Aspartylphenylalanine 19780500.72 14469414.16 15209302.65 15131145.03 14386572.8 20734595.39 14499052.51 18448239.81 17930264.7 24263735.81 22425674.33 18890264.38 15851821.57 21260710.14 18129944.46 14979038.33 α-Hydroxymidazolam 1598405.669 4619231.728 7347725.357 10572389.69 5153006.207 16419705.29 17010120.18 26312982.69 517224.1027 1073881.806 1411896.062 14727480.88 2561469.502 5490285.181 9471723.968 7177463.934 α-Lactose 131046008.3 100310296.6 137962610.7 77529763.92 142997696.8 103127020.8 118359852.7 54457863.21 61196472.67 63099015.47 72489895.86 113178471.7 142655306.6 67387857.99 95588199.08 102479798.3 α-Pinene-2-oxide 13897019.69 17670490.51 21583479.5 5715994.6 44071666.02 20357285.77 3659120.129 4936017.543 16551688.33 14662273.26 7824778.967 14244532.33 5747976.626 26797267.89 13641731.55 58463568.69 β,β-Dimethyl-γ-methylene-γ-butyrolactone 111832640.1 100885355.7 104787914.7 89186423.65 73972678.3 89411441.68 84378716.23 76811298.1 97549624.8 102223408.9 100687454.2 91388853.2 77313164.84 107569954.9 108375697.1 103644106.3 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Formula Annot. Source: Predicted Compositions Annot. Source: mzCloud Search Annot. Source: Metabolika Search Annot. Source: ChemSpider Search Annot. DeltaMass [ppm] Calc. MW RT [min] Area (Max.) # ChemSpider Results # mzCloud Results mzCloud Best Match mzCloud Best Match Confidence MS2 Ratio: (GT) / (GC) Ratio: (IT) / (IC) Log2 Fold Change: (GT) / (GC) Log2 Fold Change: (IT) / (IC) P-value: (GT) / (GC) P-value: (IT) / (IC) Adj. P-value: (GT) / (GC) Adj. P-value: (IT) / (IC) (-)-Caryophyllene oxide C15 H24 O Full match Full match Partial match Full match -0.77 220.18255 13.718 39821525.71 70 2 92.4 83.2 DDA for preferred ion 0.789 0.86 -0.34 -0.22 0.863096503 0.947352086 1 1 (1R,4aS)-7-(2-Hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid C20 H26 O4 Full match Full match No results Partial match -0.98 330.18278 13.664 14991139.72 8 2 95.8 88.1 DDA for preferred ion 0.764 0.125 -0.39 -3 0.991502282 0.546781763 1 1 (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid C11 H12 O4 Full match Full match Partial match Full match -0.96 208.07336 8.326 31077274.97 23 3 92.1 83.1 DDA for preferred ion 1.128 1.389 0.17 0.47 0.9899674 0.227762886 1 1 (2S,3S,4S,5R,6R)-6-[3-(benzoyloxy)-2-hydroxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid C16 H20 O10 Not the top hit Full match No results Partial match -0.67 372.1054 7.517 7748514.706 2 1 94.8 73.1 DDA for preferred ion 2.107 2.844 1.08 1.51 0.132997672 0.055796099 0.487629417 0.599358096 (3R)-4,4-Dimethyl-2-oxotetrahydro-3-furanyl beta-D-glucopyranoside C12 H20 O8 Full match Full match No results No results -0.87 292.11556 4.431 69791212.21 0 1 77.8 48.8 DDA for preferred ion 1.04 1.337 0.06 0.42 0.978837814 0.995346932 1 1 (4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one C19 H30 O8 Not the top hit Full match No results No match -0.46 386.19389 7.35 33511707.16 1 3 90.3 75.9 DDA for preferred ion 0.843 0.965 -0.25 -0.05 0.403803208 0.983787325 0.99668338 1 (5E)-7-methylidene-10-oxo-4-(propan-2-yl)undec-5-enoic acid C15 H24 O3 Full match Full match Partial match Partial match -1.02 252.17229 8.263 14204178.94 24 3 70.7 68.4 DDA for preferred ion 10.52 1.067 3.4 0.09 1.68645E-06 0.975916473 0.000206277 1 [6,7-dimethoxy-1-methyl-3,4-dihydro-2(1H)-isoquinolinyl](5-methyl-3-isoxazolyl)methanone C17 H20 N2 O4 Full match Full match No results No results -1.03 316.14198 8.746 16679863.29 0 1 64.4 43.3 DDA for preferred ion 1.334 0.838 0.42 -0.25 0.346071701 0.818517297 0.913435436 1 [7-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydro-2-naphthalenyl]methyl β-D-glucopyranoside C26 H34 O11 Not the top hit Full match No results Partial match 0.18 522.21021 8.74 17305417.75 3 1 97.5 9.9 DDA for preferred ion 0.951 1.007 -0.07 0.01 0.990667959 0.998690191 1 1 1-(2,7-Dimethylpyrazolo[1,5-a]pyrimidin-6-yl)ethan-1-one C10 H11 N3 O Full match Full match No results Partial match -1.13 189.09 9.209 7658382.22 3 3 66.7 47.5 DDA for preferred ion 4.874 1.576 2.28 0.66 0.003428628 0.722045159 0.039530476 1 1-(2-Morpholinophenyl)dihydro-1H-pyrrole-2,5-dione C14 H16 N2 O3 Full match Full match No results Partial match -0.52 260.11596 6.78 30473311.43 1 4 80.1 75.3 DDA for preferred ion 0.778 1.375 -0.36 0.46 0.938941868 0.639272929 1 1 1-(3,4-dimethoxyphenyl)ethan-1-one oxime C10 H13 N O3 Full match Full match No results Partial match -0.82 195.08938 2.406 15979130.67 12 1 71.5 69 DDA for preferred ion 2.751 2.87 1.46 1.52 0.002812117 0.020632727 0.034161791 0.355020867 1-(4-benzhydrylpiperazino)-3-[4-(1,2,3-thiadiazol-4-yl)phenoxy]-2-propanol C28 H30 N4 O2 S No match Full match No results No results -0.75 486.20858 15.808 18119999.22 0 1 68.7 8.4 DDA for preferred ion 0.378 0.496 -1.41 -1.01 0.122254558 0.516884305 0.463120881 1 1,5-Isoquinolinediol C9 H7 N O2 Full match Full match Partial match Partial match -1.2 161.04749 8.001 20381899.39 11 3 92.9 66.1 DDA for preferred ion 2.063 11.772 1.05 3.56 0.684359557 0.017586794 1 0.331862799 1-[4-(2-chloro-6-fluorobenzyl)piperazino]-3-(1H-indol-1-yl)propan-2-ol C22 H25 Cl F N3 O No match Full match No results No results -0.17 401.16695 9.491 7378997.576 0 1 80.4 9 DDA for preferred ion 8.646 1.632 3.11 0.71 0.002974218 0.866652563 0.035521203 1 12-Oxo phytodienoic acid C18 H28 O3 Full match Full match Partial match Full match -1.19 292.2035 16.271 1850183698 12 5 86.2 79.6 DDA for preferred ion 0.715 0.227 -0.48 -2.14 0.454543248 0.03206274 1 0.451510371 13(S)-HOTrE C18 H30 O3 Full match Full match Partial match Not the top hit -1.32 294.21911 13.474 701755514.3 31 6 94.5 84 DDA for preferred ion 1.078 0.839 0.11 -0.25 0.923263611 0.722210014 1 1 1-Linoleoyl glycerol C21 H38 O4 Full match Full match No results Full match -1.13 354.27661 16.581 14041706.21 5 1 91.3 82.9 DDA for preferred ion 7.091 0.061 2.83 -4.04 0.394898363 0.582549284 0.985674483 1 1-Methyl-1,3-dihydro-2H-benzimidazole-2-thione C8 H8 N2 S Full match Full match No results No results -1.28 164.04061 10.187 43731544.88 0 1 68.5 8.4 DDA for preferred ion 1.061 0.01 0.09 -6.67 0.998211258 3.71769E-12 1 3.50764E-09 1-Phenyl-2-butanone C10 H12 O Full match Full match Partial match Partial match -0.99 148.08867 7.12 19647821.94 16 2 64.5 66.3 DDA for preferred ion 0.692 0.41 -0.53 -1.29 0.065829092 0.000100196 0.307655513 0.013703735 1-Stearoylglycerol C21 H42 O4 Full match Full match No results Full match -0.97 358.30796 16.567 264199886.8 5 2 97.9 97.8 DDA for preferred ion 0.87 0.837 -0.2 -0.26 0.999961428 0.999912255 1 1 2-(2-amino-3-methylbutanamido)-3-phenylpropanoic acid C14 H20 N2 O3 Full match Full match No results Not the top hit -0.99 264.14713 6.478 304895605.2 6 1 97.9 91.1 DDA for preferred ion 2.767 0.878 1.47 -0.19 7.4313E-05 0.99887292 0.002767669 1 2-(3-{[3-(Tetrahydro-2H-pyran-4-ylamino)-3-oxetanyl]methyl}-1,2-oxazol-5-yl)ethanol C14 H22 N2 O4 Full match Full match No results No results -0.72 282.15775 7.919 48729096.43 0 1 73.1 52.3 DDA for preferred ion 1.574 0.99 0.65 -0.01 0.686986509 0.991336996 1 1 2-(Cyclohexyloxy)-5-{5-[(2S)-1-(tetrahydro-2H-pyran-4-yl)-2-pyrrolidinyl]-1,2,4-oxadiazol-3-yl}pyridine C22 H30 N4 O3 Not the top hit Full match No results No results 4.27 398.23349 5.962 33936717.85 0 1 78.7 49.3 DDA for preferred ion 0.798 0.657 -0.33 -0.61 0.510046865 0.060834452 1 0.62722174 2,3,4,9-Tetrahydro-1H-β-carboline-3-carboxylic acid C12 H12 N2 O2 Full match Full match No results Full match -0.87 216.08969 7.024 55248424.8 1 1 86.2 53.7 DDA for preferred ion 0.759 1.72 -0.4 0.78 0.259181 0.037673961 0.760613603 0.492545709 2,6-Dimethylpyrazine C6 H8 N2 Full match Full match No results Partial match -1.73 108.06856 7.431 94664473.67 9 2 70.9 44.7 DDA for preferred ion 0.062 0.104 -4.01 -3.27 0.004812051 0.008801232 0.049619343 0.23173848 2,6-Dimethyl-γ-pyrone C7 H8 O2 Full match Full match Partial match Partial match -1.57 124.05223 6.55 46856194.11 16 1 84.7 9.2 DDA for preferred ion 0.954 0.964 -0.07 -0.05 0.467237634 0.891825483 1 1 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl]prop-2-enoic acid C15 H20 O3 Full match Full match No results Partial match -0.47 248.14113 9.045 8740667.364 60 6 66.7 67 DDA for preferred ion 0.607 0.566 -0.72 -0.82 0.276954871 0.030350742 0.793360559 0.438800765 2-[2-(2-acetamido-4-methylpentanamido)propanamido]-3-hydroxypropanoic acid C14 H25 N3 O6 Full match Full match No results No results -0.82 331.17406 6.036 29577780.55 0 1 63.5 43.1 DDA for preferred ion 2.477 2.15 1.31 1.1 0.004873752 0.003160271 0.050109158 0.144276567 2-Amino-3-methoxybenzoic acid C8 H9 N O3 Full match Full match Partial match Full match -1.49 167.05799 1.563 20475548.75 11 2 82.7 9.1 DDA for preferred ion 1.568 1.298 0.65 0.38 0.009091469 0.372341345 0.077161626 1 2-Aminonicotinic acid C6 H6 N2 O2 Full match Full match No results Full match -0.9 138.0428 2.03 26311419.95 8 2 78.5 49.2 DDA for preferred ion 2.324 1.894 1.22 0.92 0.111667723 0.479819078 0.437172184 1 2'-Deoxyadenosine C10 H13 N5 O3 Full match Full match Full match Full match -0.74 251.10165 2.959 80480612.81 7 2 99.2 90.1 DDA for preferred ion 4.022 0.963 2.01 -0.05 0.026187325 0.984025239 0.162824196 1 2'-Deoxyguanosine C10 H13 N5 O4 Full match Full match Full match Full match -0.79 267.09654 4.936 103514006.9 12 2 99.4 10 DDA for preferred ion 2.873 0.856 1.52 -0.23 0.027323788 0.952271311 0.167003984 1 2-Hydroxybenzothiazole C7 H5 N O S Full match Full match No results Partial match -0.89 151.00905 11.402 8522592.051 2 2 88 54.8 DDA for preferred ion 1.125 1.092 0.17 0.13 0.715104529 0.855928432 1 1 2-Mercaptobenzothiazole C7 H5 N S2 Full match Full match No results Full match -1.32 166.98612 13.739 172837732.7 1 1 98.5 94 DDA for preferred ion 0.309 220.76 -1.7 7.79 0.028245406 9.4945E-07 0.170830388 0.000335927 2-Mercaptoethanol C2 H6 O S Full match Full match Partial match Not the top hit -1.78 78.0138 1.899 1313560015 3 4 98.6 9.9 DDA for preferred ion 1.053 1.59 0.07 0.67 0.890890376 0.956881014 1 1 2-Methylcyclohexan-1,3-dione C7 H10 O2 Full match Full match Partial match Partial match -1.46 126.0679 3.75 88455016.22 17 1 60.8 42.7 DDA for preferred ion 1.177 1.066 0.24 0.09 0.315237419 0.994778553 0.861273662 1 2'-O-Methyladenosine C11 H15 N5 O4 Full match Full match No results Full match -0.51 281.11226 4.416 18296188.31 9 1 95.8 9.8 DDA for preferred ion 1.228 0.715 0.3 -0.48 0.897276402 0.689967709 1 1 3-(2-Hydroxyethyl)indole C10 H11 N O Full match Full match No results Full match -1.06 161.08389 10.297 8198523.098 6 1 78.9 49.4 DDA for preferred ion 1.01 1.045 0.01 0.06 0.999582352 0.980204158 1 1 3,4-Dimethoxycinnamic acid C11 H12 O4 Full match Full match Partial match Full match -1.01 208.07335 10.797 25190498.16 23 6 90.9 76.9 DDA for preferred ion 1.588 1.233 0.67 0.3 0.629638563 0.496978041 1 1 3,5-Dimethyl-1-phenylpyrazole C11 H12 N2 Full match Full match No results Partial match -0.79 172.09991 6.855 21616364 2 1 92 62.9 DDA for preferred ion 1.01 0.011 0.01 -6.49 0.985688047 2.74225E-14 1 1.55239E-10 3-Acetyl-2,5-dimethylfuran C8 H10 O2 Full match Full match No results Full match -1 138.06794 6.479 25568590.18 28 1 62.3 8.1 DDA for preferred ion 0.681 0.998 -0.55 0 0.084743953 0.996341276 0.363711536 1 3'-Adenosine monophosphate (3'-AMP) C10 H14 N5 O7 P Full match Full match Partial match Not the top hit -0.59 347.06288 2.842 14109242.08 9 2 97.7 81.3 DDA for preferred ion 1.027 2.59 0.04 1.37 0.988302564 0.101462446 1 0.821908488 3-amino-2-phenyl-2H-pyrazolo[4,3-c]pyridine-4,6-diol C12 H10 N4 O2 Full match Full match No results Not the top hit -0.74 242.0802 9.562 8326102.938 5 3 85.9 53.5 DDA for preferred ion 1.341 1.07 0.42 0.1 0.109598768 0.832741862 0.431459405 1 3-Hydroxy-2-methylpyridine C6 H7 N O Full match Full match No results Partial match -1.3 109.05262 2.407 34449225.77 11 5 70.8 8.5 DDA for preferred ion 1.132 2.766 0.18 1.47 0.998014836 0.601778313 1 1 4-(2-Aminoethyl)benzenesulfonylfluoride C8 H10 F N O2 S No match Full match No results No results -1.88 203.04125 0.496 6727934.627 0 1 85.2 53.1 DDA for preferred ion 11.781 7.661 3.56 2.94 0.86044549 0.841980653 1 1 4-Aminobenzoic acid C7 H7 N O2 Full match Full match Not the top hit Not the top hit -0.62 137.04759 5.662 14138284.28 15 8 86.8 71.1 DDA for preferred ion 1.832 1.462 0.87 0.55 0.548711293 0.857955095 1 1 4-Butylaniline C10 H15 N Full match Full match No results Partial match -1.31 149.12025 2.046 146666279.5 7 11 90.3 57 DDA for preferred ion 1.033 0.559 0.05 -0.84 0.999151927 0.962190053 1 1 4-Hexyloxyaniline C12 H19 N O Full match Full match No results Partial match -0.96 193.14648 10.527 40062795.98 1 1 80.5 9 DDA for preferred ion 1.331 0.775 0.41 -0.37 0.671470023 0.521629199 1 1 4-Hydroxycoumarin C9 H6 O3 Full match Full match Partial match Not the top hit -1.24 162.03149 10.847 20133245 7 3 76.2 8.8 DDA for preferred ion 0.874 0.958 -0.19 -0.06 0.111397326 0.769121541 0.436415408 1 4-Indolecarbaldehyde C9 H7 N O Full match Full match No results Partial match -1.22 145.05259 6.36 51263556.1 8 2 88.6 55.1 DDA for preferred ion 0.644 1.209 -0.64 0.27 0.146555568 0.989626471 0.520157413 1 4-Methoxycinnamic acid C10 H10 O3 Full match Full match No results Not the top hit -1.22 178.06278 12.081 6459869.874 30 1 87.9 80.9 DDA for preferred ion 1.598 1.148 0.68 0.2 0.147753055 0.852757713 0.522768778 1 4-methyl-5-oxo-2-pentyl-2,5-dihydrofuran-3-carboxylic acid C11 H16 O4 Full match Full match Partial match Partial match -0.74 212.1047 7.905 16955841.73 3 1 64.7 66.4 DDA for preferred ion 0.874 0.813 -0.19 -0.3 0.927241092 0.998676394 1 1 4-Methyl-5-thiazoleethanol C6 H9 N O S Full match Full match Full match Full match -1.05 143.04034 3.117 27761626.02 5 1 93.8 69.6 DDA for preferred ion 1.247 1.268 0.32 0.34 0.048914358 0.092029861 0.24991352 0.78511691 4-Methylumbelliferyl-α-D-glucopyranoside C16 H18 O8 Full match Full match No results Full match -0.52 338.09999 9.628 5594598.793 7 2 80.3 9 DDA for preferred ion 1.074 4.412 0.1 2.14 0.952759559 0.050957035 1 0.577286552 4-oxododecanedioic acid C12 H20 O5 Full match Full match No results Partial match -0.79 244.13088 9.006 78323072.35 1 1 61.1 65.3 DDA for preferred ion 0.937 0.462 -0.09 -1.12 0.999933351 0.318608695 1 1 5-hydroxy-4-methoxy-5,6-dihydro-2H-pyran-2-one C6 H8 O4 Full match Full match Partial match Partial match -1.99 144.04197 19.856 57383571.03 18 2 74.4 54.1 DDA for preferred ion 471.565 1.205 8.88 0.27 0.833818196 0.997725727 1 1 5-hydroxy-6,8-dimethoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one C17 H20 O11 Not the top hit Full match No results Not the top hit -0.54 400.10035 7.175 38335444.23 4 1 89.4 55.6 DDA for preferred ion 0.296 0.283 -1.76 -1.82 0.280579184 0.153124705 0.798464211 1 5-Methoxysalicylic acid C8 H8 O4 Full match Full match Partial match Not the top hit -1.07 168.04208 6.293 17786905.27 27 3 80.6 75.6 DDA for preferred ion 3.761 1.143 1.91 0.19 0.740806145 0.999999149 1 1 6-Methyl-2-pyridinemethanol C7 H9 N O Full match Full match No results Partial match -1.87 123.06818 7.008 40704601.53 11 3 78.4 49.1 DDA for preferred ion 0.561 0.902 -0.84 -0.15 0.001920881 0.831155216 0.026717715 1 6-methyl-4-(morpholinomethyl)-2H-chromen-2-one C15 H17 N O3 Full match Full match No results Partial match -1.21 259.12053 7.915 9593573.146 4 1 75.1 71.6 DDA for preferred ion 1.349 2.514 0.43 1.33 0.97251034 0.827323388 1 1 6-Methylindole C9 H9 N Full match Full match No results Not the top hit -1.05 131.07336 6.36 16329257.23 5 2 71.6 45.1 DDA for preferred ion 0.633 1.167 -0.66 0.22 0.109059126 0.940871495 0.429932948 1 6-Methylquinoline C10 H9 N Full match Full match No results Partial match -1.08 143.07334 7.026 18787648.81 7 2 78.8 8.9 DDA for preferred ion 0.623 1.308 -0.68 0.39 0.28355765 0.333309777 0.804218364 1 6β-Hydrocodol N-oxide C18 H23 N O4 Full match Full match No results Partial match -0.58 317.16252 8.019 11505055.74 16 1 62.1 46.6 DDA for preferred ion 1.202 1.258 0.27 0.33 0.991246503 0.998757274 1 1 8-hydroxy-11-(hydroxymethyl)-1,5,11-trimethyltricyclo[6.2.1.0]undec-2-en-9-one C15 H22 O3 Full match Full match Partial match Partial match -0.96 250.15665 9.645 40914553.65 35 12 79.4 74.7 DDA for preferred ion 4.936 3.883 2.3 1.96 0.000956988 0.007329275 0.01624996 0.219525032 8-{3-Oxo-2-[(2E)-2-penten-1-yl]-1-cyclopenten-1-yl}octanoic acid C18 H28 O3 Full match Full match Partial match Partial match -1.28 292.20347 13.896 1778983857 12 8 71.3 68.8 DDA for preferred ion 0.938 0.673 -0.09 -0.57 0.999999978 0.374368761 1 1 9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.0Âa,âµ]undec-6-ene-6-carboxylic acid C15 H22 O3 Not the top hit Full match Partial match Not the top hit -1.29 250.15657 8.018 7008975.921 35 13 80.7 75.7 DDA for preferred ion 3.043 0.493 1.61 -1.02 0.02782949 0.328055245 0.168675317 1 9-Nitrooleate C18 H33 N O4 Full match Full match No results Full match -1.19 327.24057 15.441 26752285.2 2 2 68.2 43.9 DDA for preferred ion 1.77 0.971 0.82 -0.04 0.001780265 0.866738664 0.025514125 1 9S,13R-12-Oxophytodienoic acid C18 H28 O3 Full match Full match Partial match Full match -1.15 292.20351 12.626 169961896.5 12 5 79.5 74.8 DDA for preferred ion 1.556 0.632 0.64 -0.66 0.180003773 0.432105017 0.595548078 1 Acipimox C6 H6 N2 O3 Full match Full match No results Full match -1.45 154.03762 4.135 66665216.05 6 2 61.9 65.6 DDA for preferred ion 0.058 0.303 -4.1 -1.72 0.010397159 0.131727219 0.084810255 0.929213702 Adenine C5 H5 N5 No results Full match Full match Partial match -1.97 135.05423 1.562 3330292906 2 3 99.7 10 DDA for preferred ion 1.316 1.209 0.4 0.27 0.35103553 0.713508537 0.918818476 1 Adenosine C10 H13 N5 O4 Full match Full match Full match Full match -0.68 267.09657 2.712 95761054.3 7 2 98.5 9.9 DDA for preferred ion 1.485 1.472 0.57 0.56 0.191061916 0.643676422 0.621610061 1 Adenosine 3'5'-cyclic monophosphate C10 H12 N5 O6 P Full match Full match No results Full match -0.55 329.05234 3.216 53562032.74 5 2 97 9.8 DDA for preferred ion 0.638 2.057 -0.65 1.04 0.733341394 0.942917343 1 1 Alanyltyrosine C12 H16 N2 O4 Not the top hit Full match No results Full match -1.02 252.11075 3.48 10016775.26 7 1 88 80.9 DDA for preferred ion 1.213 0.806 0.28 -0.31 0.739300146 0.432830474 1 1 Anhydroecgonine C9 H13 N O2 Full match Full match Partial match Partial match -1.04 167.09445 3.249 40848359.3 16 11 91.6 78 DDA for preferred ion 1.888 1.655 0.92 0.73 0.044290645 0.096704261 0.233236597 0.803880792 Arecoline C8 H13 N O2 Full match Full match No results Full match -1.13 155.09445 5.926 25048896.41 5 2 76.5 8.8 DDA for preferred ion 1.229 1.812 0.3 0.86 0.833380944 0.036829129 1 0.488508685 Atenolol acid C14 H21 N O4 Full match Full match No results Partial match -0.58 267.1469 7.01 10738655.21 2 1 61.5 46.5 DDA for preferred ion 6.792 4.029 2.76 2.01 0.029900752 0.508258935 0.178308715 1 Benzotriazole C6 H5 N3 Full match Full match No results No results -0.7 119.04826 8.416 311962008.8 0 2 91.7 62.1 DDA for preferred ion 0.747 0.98 -0.42 -0.03 0.176691837 0.993285085 0.588730128 1 Bis(4-ethylbenzylidene)sorbitol C24 H30 O6 Full match Full match No results Partial match -0.74 414.20393 15.407 276283388.1 7 1 99.3 10 DDA for preferred ion 1.079 0.988 0.11 -0.02 0.856649664 0.952461286 10.24025647 12.62285661 Caffeic acid C9 H8 O4 Full match Full match Full match Full match -0.84 180.04211 7.404 20710364.85 20 6 88.6 81.4 DDA for preferred ion 2.525 1.48 1.34 0.57 0.005699617 0.135358773 0.055919464 0.947176779 Caprolactam C6 H11 N O Full match Full match No results Full match -1.52 113.08389 6.334 113164579.5 4 1 79.1 60.6 DDA for preferred ion 0.866 0.968 -0.21 -0.05 0.965001211 0.992045531 1 1 Carvone C10 H14 O Full match Full match Partial match Not the top hit -1.03 150.10431 15.349 10276633.58 43 1 64.7 43.3 DDA for preferred ion 1.805 0.983 0.85 -0.02 0.098305777 0.998024381 0.400018093 1 Cetrimonium C19 H41 N Full match Full match No results No results -1.19 283.32356 14.731 6766698.151 0 1 86.6 9.3 DDA for preferred ion 1.44 0.627 0.53 -0.67 0.432686842 0.429652957 1 1 Choline C5 H13 N O Full match Full match No results No results -1.66 103.09954 18.907 2113753788 0 2 95.6 9.8 DDA for preferred ion 2.652 0.452 1.41 -1.14 0.596727072 0.620884006 1 1 Citral C10 H16 O Full match Full match No results Not the top hit -1 152.11996 8.134 13508525.82 108 6 73.4 70.4 DDA for preferred ion 0.757 0.708 -0.4 -0.5 0.755724518 0.80407353 1 1 Cyclohexylamine C6 H13 N Full match Full match No results Full match -1.81 99.10462 2.1 102995176.6 3 2 88.7 55.1 DDA for preferred ion 1.196 0.666 0.26 -0.59 0.644369248 0.23181053 1 1 Cysteinylglycine C5 H10 N2 O3 S No match Full match Full match Full match -1.01 178.04103 7.254 26796589.06 3 1 91.1 82.8 DDA for preferred ion 2.533 1.045 1.34 0.06 0.003019524 0.999697233 0.035835478 1 D-(+)-Camphor C10 H16 O Full match Full match No results Not the top hit -1.11 152.11995 8.022 59928134.29 108 12 81.9 76.6 DDA for preferred ion 0.546 0.121 -0.87 -3.05 0.214328564 0.001559551 0.669438226 0.089304152 D-(+)-Proline C5 H9 N O2 Full match Full match Full match Full match -1.59 115.06315 1.408 407350574.6 8 4 99 9.9 DDA for preferred ion 1.102 1.836 0.14 0.88 0.998113385 0.026889361 1 0.409896387 D-(+)-Pyroglutamic Acid C5 H7 N O3 Full match Full match Full match Full match -1.2 129.04244 2.235 210248505.9 11 4 77.3 8.9 DDA for preferred ion 1.203 1.137 0.27 0.19 0.772554334 0.738711424 1 1 Decanamide C10 H21 N O Full match Full match No results Partial match -1.2 171.16211 14.781 33735702.18 1 1 71.4 45 DDA for preferred ion 0.8 1.119 -0.32 0.16 0.705645701 0.789602398 1 1 Diethyleneglycol diacetate C8 H14 O5 Full match Full match No results Partial match -1.34 190.08387 7.062 152163783.8 4 1 91.7 9.6 DDA for preferred ion 1.059 0.807 0.08 -0.31 0.804049938 0.951519225 1 1 Dihexylamine C12 H27 N Full match Full match No results No results -1.44 185.21408 8.462 11341504.59 0 4 70.9 8.5 DDA for preferred ion 10.387 0.98 3.38 -0.03 0.040114387 0.999906586 0.21903584 1 Diphenylamine C12 H11 N Full match Full match No results Full match -1.33 169.08892 16.411 131920949.5 4 2 97.5 9.9 DDA for preferred ion 1.388 0.939 0.47 -0.09 0.524566466 0.838121778 1 1 Dipropylene glycol dimethyl ether C8 H18 O3 Full match Full match No results Partial match -1.11 162.12541 12.203 11008688.28 1 1 63.6 66 DDA for preferred ion 0.658 3.801 -0.6 1.93 0.434209471 0.035660489 1 0.478374468 DL-Serine C3 H7 N O3 Full match Full match Full match Full match -1.62 105.04242 18.595 16014659.9 3 3 80.1 50.1 DDA for preferred ion 1.248 1.098 0.32 0.14 0.986019445 0.976777787 1 1 D-Panthenol C9 H19 N O4 Full match Full match No results Full match -1.26 205.13115 2.1 139675661.7 2 2 73.4 52.7 DDA for preferred ion 0.933 1.292 -0.1 0.37 0.990507773 0.968671146 1 1 Ecgonine C9 H15 N O3 Full match Full match No results Partial match -1.88 185.10484 6.926 26740327.66 11 1 73.2 52.5 DDA for preferred ion 0.868 0.983 -0.2 -0.02 0.196501949 0.99885057 0.634587319 1 Ecgonine methyl ester C10 H17 N O3 Full match Full match No results Full match -1.21 199.1206 6.01 13599816 10 1 79 49.5 DDA for preferred ion 1.156 1.296 0.21 0.37 0.918259227 0.465781583 1 1 Esmolol C16 H25 N O4 Full match Full match No results Full match -1.15 295.17802 5.919 492568644.9 2 1 63.2 65.9 DDA for preferred ion 0.79 0.984 -0.34 -0.02 0.640347465 0.815661907 1 1 Ethylenediaminetetraacetic acid (EDTA) C10 H16 N2 O8 Full match Full match No results Full match -1.33 292.09028 1.333 748904733.8 1 1 98.6 98.4 DDA for preferred ion 1.052 0.831 0.07 -0.27 0.999999557 0.98540361 1 1 Ferulic acid C10 H10 O4 Full match Full match Full match Full match -1.09 194.0577 9.728 365745967 32 2 99.2 97.2 DDA for preferred ion 3.101 4.586 1.63 2.2 0.148969489 0.015508589 0.52608626 0.308071788 Fraxetin C10 H8 O5 Full match Full match Partial match Full match -1.08 208.03695 7.268 32545276.88 2 1 81.1 76 DDA for preferred ion 101.561 1.808 6.67 0.85 6.72317E-06 0.167450591 0.00043747 1 Glycyl-L-leucine C8 H16 N2 O3 Full match Full match Partial match Full match -1.31 188.11585 2.942 19698431.6 12 1 77.6 58.5 DDA for preferred ion 1.722 1.471 0.78 0.56 0.131537398 0.70970383 0.48352806 1 Guanine C5 H5 N5 O Full match Full match Full match Full match -0.66 151.04931 5.642 18057944.13 4 1 93.5 68.4 DDA for preferred ion 0.384 1.234 -1.38 0.3 0.216314464 0.959700833 0.673943962 1 Hexadecanamide C16 H33 N O Full match Full match No results Full match -1.17 255.25592 16.262 694413249 1 10 99.3 90.9 DDA for preferred ion 0.013 0.552 -6.24 -0.86 0.04791719 0.843612996 0.246705895 1 Homo-anatoxin C11 H17 N O Full match Full match No results Partial match -1.02 179.13083 7.026 53499494.58 12 4 80.8 75.8 DDA for preferred ion 0.571 0.621 -0.81 -0.69 0.072106091 0.072326948 0.325512424 0.691626437 Hypoxanthine C5 H4 N4 O Full match Full match Partial match Partial match -1.04 136.03837 2.442 486998764.6 5 4 93.3 80.5 DDA for preferred ion 1.149 0.96 0.2 -0.06 0.609508528 0.978993302 1 1 Inosine C10 H12 N4 O5 Full match Full match Full match Partial match -0.72 268.08058 3.788 21917434.65 6 1 97.1 9.9 DDA for preferred ion 1.994 1.8 1 0.85 0.018089695 0.015392894 0.125037565 0.307912267 Isobutyraldehyde C4 H8 O Full match Full match Partial match Full match -1.24 72.05743 4.006 14216771.83 10 1 69.1 8.5 DDA for preferred ion 0.821 1.149 -0.28 0.2 0.388343089 0.982472282 0.975770185 1 Isobutyric acid C4 H8 O2 Full match Full match Full match Full match -1.48 88.0523 2.16 326673423.2 13 1 67 8.4 DDA for preferred ion 0.835 1.264 -0.26 0.34 0.751736057 0.795280021 1 1 Isophorone C9 H14 O Full match Full match Partial match Partial match -1.01 138.10433 7.994 35304429.04 14 1 69.2 47.9 DDA for preferred ion 2.025 1.515 1.02 0.6 0.869068765 0.868786891 1 1 Isovanillic acid C8 H8 O4 Full match Full match Partial match Partial match -1.19 168.04206 6.573 34290656.17 27 1 62.4 65.7 DDA for preferred ion 2.744 2.254 1.46 1.17 0.133878726 0.697554479 0.489702394 1 L-(-)-Carvone C10 H14 O Full match Full match Partial match Full match -1.06 150.10431 10.672 10377049.43 43 2 68.1 67.4 DDA for preferred ion 2.022 6.704 1.02 2.75 0.177547776 0.003757904 0.589779922 0.165925579 L-(-)-Methionine C5 H11 N O2 S Full match Full match Full match Full match -1.38 149.05084 1.69 60341950.29 7 2 93.1 80.2 DDA for preferred ion 1.11 6.454 0.15 2.69 0.997671137 0.951076253 1 1 Leucylproline C11 H20 N2 O3 Full match Full match No results Full match -0.72 228.14723 5.641 74432270.71 2 3 92.2 63.9 DDA for preferred ion 1.899 0.791 0.93 -0.34 0.009005782 0.678991895 0.076895519 1 L-Iditol C6 H14 O6 Full match Full match Full match Full match -1.22 182.07882 0.378 421078861.9 11 1 85.2 78.9 DDA for preferred ion 5.595 27.512 2.48 4.78 0.973299077 0.778576067 1 1 L-Isoleucine C6 H13 N O2 Full match Full match Partial match Not the top hit -1.46 131.09444 2.003 558841407.1 18 16 98.7 9.9 DDA for preferred ion 1.124 1.931 0.17 0.95 0.729765966 0.004677474 1 0.186473106 L-Norleucine C6 H13 N O2 Full match Full match Partial match Not the top hit -1.46 131.09444 2.11 2595732202 18 16 99.5 10 DDA for preferred ion 1.412 1.534 0.5 0.62 0.010568292 0.00409669 0.085712181 0.170524725 L-Phenylalanine C9 H11 N O2 Full match Full match Full match Full match -1.59 165.07872 3.693 3585765368 17 4 99.3 90.8 DDA for preferred ion 1.214 1.256 0.28 0.33 0.115895053 0.147620172 0.448449688 0.984893861 L-Valine C5 H11 N O2 Full match Full match Full match Full match -1.46 117.07881 1.538 370062182.8 14 6 97.1 9.9 DDA for preferred ion 1.221 1.653 0.29 0.73 0.561585167 0.026262845 1 0.409156094 Maltitol C12 H24 O11 Not the top hit Full match No results Full match -0.77 344.1316 1.445 24439684.76 7 1 95.2 74.5 DDA for preferred ion 0.731 1.08 -0.45 0.11 0.381951667 0.961626496 0.967873048 1 Methyl 2-[(3S)-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-1,3-benzoxazole-7-carboxylate C18 H22 N2 O4 Full match Full match No results No results -0.93 330.15765 9.258 14956243.55 0 1 60.3 46.3 DDA for preferred ion 1.358 0.821 0.44 -0.29 0.841228259 0.928533027 1 1 Methyl cinnamate C10 H10 O2 Full match Full match Partial match Not the top hit -1.24 162.06788 9.797 11126786.81 31 1 84.1 52.4 DDA for preferred ion 1.965 1.532 0.97 0.61 0.151036102 0.49474264 0.529749303 1 Metoprolol C15 H25 N O3 Full match Full match No results Full match -0.68 267.18326 10.686 23722531.82 1 1 83.8 67 DDA for preferred ion 1.876 1.193 0.91 0.26 0.840755555 0.999277319 1 1 N,N'-Dicyclohexylurea C13 H24 N2 O Full match Full match No results Partial match -1.23 224.18859 14.151 156612837.9 3 1 96.2 86.4 DDA for preferred ion 0.962 0.952 -0.06 -0.07 0.752075142 0.749650257 1 1 N,N-Diisopropylethylamine (DIPEA) C8 H19 N Full match Full match No results Partial match -1.2 129.15159 5.45 172040568.9 2 2 77.2 8.9 DDA for preferred ion 0.789 3.292 -0.34 1.72 0.183753754 0.000238394 0.605136708 0.02699092 N-{4-[(2R,3R)-3-(Hydroxymethyl)-4-isobutyl-5-oxo-2-morpholinyl]phenyl}-2-methoxyacetamide C18 H26 N2 O5 Full match Full match No results Partial match 4.11 350.18561 16.375 9186880.415 1 1 81.8 64.2 DDA for preferred ion 1.128 1.83 0.17 0.87 0.987646635 0.493053081 1 1 N-Acetyl-L-leucine C8 H15 N O3 Full match Full match No results Full match -1.12 173.105 7.995 46783722.54 8 1 95.4 86.2 DDA for preferred ion 2.308 0.711 1.21 -0.49 0.39507073 0.778822704 0.985674483 1 N-Acetyltyramine C10 H13 N O2 Full match Full match No results Partial match -0.97 179.09445 6.36 126684494.5 20 1 95.1 83.2 DDA for preferred ion 8.31 6.289 3.05 2.65 3.9172E-06 4.99407E-06 0.000312328 0.001285066 Nadolol C17 H27 N O4 Full match Full match Partial match Full match -0.69 309.19379 6.462 40238884.98 2 1 74.8 47 DDA for preferred ion 1.252 0.847 0.32 -0.24 0.801471837 0.834513084 1 1 Nicotinic acid 1-oxide C6 H5 N O3 Full match Full match Partial match Partial match -0.92 139.02682 2.826 30485826.07 6 6 88.6 55.1 DDA for preferred ion 14.229 6.017 3.83 2.59 1.36729E-05 0.000127489 0.000737164 0.015880023 N-Isopropyl-N'-phenyl-p-phenylenediamine C15 H18 N2 Full match Full match No results Partial match -1.18 226.14673 8.646 47506306.93 3 1 95.8 9.8 DDA for preferred ion 0.788 0.952 -0.34 -0.07 0.304866735 0.999303395 0.845176584 1 N-Methyl-2-pyrrolidone C5 H9 N O Full match Full match Partial match Full match -1.68 99.06825 1.373 195070192.2 6 1 60.5 42.7 DDA for preferred ion 0.864 0.865 -0.21 -0.21 0.804564061 0.446028781 1 1 N-Methylcaprolactam C7 H13 N O Full match Full match No results Partial match -1.86 127.09948 3.772 107744280.5 3 3 72.1 51 DDA for preferred ion 0.586 0.531 -0.77 -0.91 0.268342325 0.606309708 0.776966239 1 N-Methyldioctylamine C17 H37 N Full match Full match No results No results -1 255.29234 15.094 10208668.21 0 1 91.6 61.7 DDA for preferred ion 0.849 1.091 -0.24 0.13 0.997866568 0.842465274 1 1 Nootkatone C15 H22 O Full match Full match No results Partial match -1.25 218.16679 16.443 461537732.1 49 4 97.7 96.8 DDA for preferred ion 79.642 12.316 6.32 3.62 0.001244456 0.026209434 0.019788948 0.409156094 Norfludiazepam C15 H10 Cl F N2 O No match Full match No results Full match -0.85 288.04632 7.743 122966786.2 1 1 92 9.6 DDA for preferred ion 0.271 0.577 -1.88 -0.79 0.038083056 0.895754334 0.211067684 1 Normorphine C16 H17 N O3 Full match Full match No results Full match -0.57 271.12069 7.085 20220459.42 15 1 73.5 8.7 DDA for preferred ion 1.254 1.671 0.33 0.74 0.588684296 0.386345676 1 1 NP-003800 C10 H15 N O3 Full match Full match No results Partial match -1.06 197.10498 2.814 19783970.04 28 1 77.7 73.5 DDA for preferred ion 1.423 1.061 0.51 0.08 0.99999617 0.960791806 1 1 NP-007909 C13 H20 O3 Not the top hit Full match No results Partial match -0.44 224.14115 10.9 8086532.952 14 1 73.1 70.2 DDA for preferred ion 0.593 0.264 -0.75 -1.92 0.739444787 0.036729043 1 0.488508685 NP-008952 C12 H20 O4 Full match Full match No results Partial match -0.93 228.13595 13.646 58037691.62 2 1 64.1 66.2 DDA for preferred ion 10.494 1.069 3.39 0.1 0.000406805 0.992340476 0.009174996 1 NP-012616 C15 H24 O2 Full match Full match Partial match Partial match -0.52 236.17751 14.709 9415011.852 43 3 73.7 70.6 DDA for preferred ion 5.396 2.513 2.43 1.33 0.049241418 0.084421941 0.251131231 0.746770054 NP-013210 C12 H14 O3 Full match Full match Partial match Partial match -1.08 206.09407 8.375 13128323.23 18 2 66.5 66.9 DDA for preferred ion 1.739 1.402 0.8 0.49 0.725264455 0.536017881 1 1 NP-016455 C11 H18 N2 O4 Full match Full match No results No results -0.3 242.12658 7.587 8138960.116 0 2 80.2 62.1 DDA for preferred ion 2.526 1.546 1.34 0.63 0.000149516 0.05626938 0.00457519 0.601020675 NP-018661 C8 H16 O3 Full match Full match No results Not the top hit -1.07 160.10977 8.672 12197154.14 19 1 83.5 77.7 DDA for preferred ion 1.716 1 0.78 0 0.217645933 0.998747242 0.675860465 1 Oleamide C18 H35 N O Full match Full match No results Partial match -0.86 281.27162 16.561 900788299.7 3 9 98.2 98.4 DDA for preferred ion 0.462 3.825 -1.11 1.94 0.842385535 0.313419333 1 1 Oxymatrine C15 H24 N2 O2 Full match Full match No results Full match -0.7 264.18359 8.271 24211225.98 9 1 70.2 8.5 DDA for preferred ion 0.934 0.808 -0.1 -0.31 0.735670561 0.955310111 1 1 PEG n5 C10 H22 O6 Full match Full match No results No results -0.93 238.14142 6.116 1761328226 0 3 99.9 98.9 DDA for preferred ion 1.765 0.112 0.82 -3.16 0.99999742 0.598865802 1 1 PEG n6 C12 H26 O7 Full match Full match No results Full match -1.23 282.1675 6.491 1713392082 1 1 99.1 95.4 DDA for preferred ion 1.644 0.07 0.72 -3.83 0.981832367 0.399817783 1 1 PEG n7 C14 H30 O8 Full match Full match No results Full match -1.11 326.19371 6.749 2734766801 1 1 97.8 97.3 DDA for preferred ion 1.396 0.049 0.48 -4.34 0.977142146 0.476006411 1 1 PEG n8 C16 H34 O9 Full match Full match No results Full match -1.13 370.21986 6.962 1231729692 1 1 99.2 96.9 DDA for preferred ion 1.431 0.074 0.52 -3.76 0.958480583 0.500300383 1 1 Phthalic acid C8 H6 O4 Full match Full match Partial match Full match -1.1 166.02643 8.677 177187024.2 7 2 90.9 9.5 DDA for preferred ion 0.9 0.492 -0.15 -1.02 0.902324423 0.254583518 1 1 Pipecolic acid C6 H11 N O2 Full match Full match Full match Full match -1.64 129.07877 1.544 1128934567 19 12 99.4 10 DDA for preferred ion 95.187 34 6.57 5.09 1.28389E-07 8.38412E-07 4.84538E-05 0.000316417 Prilocaine C13 H20 N2 O Full match Full match No results Full match -0.72 220.1574 6.003 26169297.74 1 1 66.5 8.3 DDA for preferred ion 1.028 1.427 0.04 0.51 0.999936152 0.788933949 1 1 Proline C5 H9 N O2 Full match Full match Full match Full match -1.6 115.06314 5.927 28472138.05 8 1 63.9 8.2 DDA for preferred ion 1.105 1.504 0.14 0.59 0.868842442 0.139032649 1 0.959890201 Prolylleucine C11 H20 N2 O3 Full match Full match No results Partial match -0.84 228.1472 3.563 21568519.07 2 1 82.5 9.1 DDA for preferred ion 1.421 0.638 0.51 -0.65 0.510852462 0.155860824 1 1 Pulegone C10 H16 O Full match Full match No results Not the top hit -1.11 152.11995 7.41 45181503.72 108 12 74.5 71.2 DDA for preferred ion 0.292 0.217 -1.77 -2.21 1.91173E-05 1.05767E-06 0.000949326 0.000352203 Pyridoxine C8 H11 N O3 Full match Full match Full match Full match -1.08 169.07371 7.032 47500336.9 6 1 67.3 43.8 DDA for preferred ion 2.455 2.115 1.3 1.08 0.840674217 0.502280138 1 1 Resorcinol monoacetate C8 H8 O3 Full match Full match Partial match Partial match -1.22 152.04716 7.094 11454058.38 38 5 73.9 46.5 DDA for preferred ion 0.459 0.403 -1.12 -1.31 0.372512397 0.199773846 0.953773261 1 Salicylic acid C7 H6 O3 Full match Full match Not the top hit Partial match -1.08 138.03154 6.192 10087511.81 11 2 94.1 81.7 DDA for preferred ion 2.483 1.867 1.31 0.9 0.004341828 0.13292204 0.046288301 0.934747417 Scopoletin C10 H8 O4 Full match Full match Full match Partial match -1.29 192.04201 9.259 46784392.43 27 6 95.7 75.7 DDA for preferred ion 25.503 5.237 4.67 2.39 0.000214486 0.046381117 0.005922961 0.553263056 Sebacic acid C10 H18 O4 Full match Full match No results Full match -1.46 202.12021 11.226 18175638.79 9 1 62.2 65.7 DDA for preferred ion 1.172 0.343 0.23 -1.55 0.976695678 0.338372144 1 1 Sinapinic acid C11 H12 O5 Full match Full match No results Full match -1.27 224.06819 6.564 17806677.4 19 1 75.3 71.8 DDA for preferred ion 0.957 2.856 -0.06 1.51 0.999396581 0.014485439 1 0.299355517 Solanid-5-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1-2)-[beta-D-glucopyranosyl-(1-3)]-beta-D-mannopyranoside C45 H73 N O15 Not the top hit Full match No results Full match 1.24 867.4991 8.2 39617790.36 2 2 87.9 80.9 DDA for preferred ion 1.075 1.057 0.1 0.08 0.793106299 0.994919184 1 1 Solanidine C27 H43 N O Full match Full match No results Full match -1.5 397.33387 8.526 15960408.02 1 1 98.7 9.9 DDA for preferred ion 0.934 1.038 -0.1 0.05 0.979875818 0.999999182 1 1 Stearamide C18 H37 N O Full match Full match No results Partial match -0.86 283.28727 17.105 363514781.8 1 2 99.1 88.2 DDA for preferred ion 0.613 0.504 -0.71 -0.99 0.954926935 0.760424145 1 1 Syringic acid C9 H10 O5 Full match Full match Full match Full match -0.7 198.05268 6.782 44289485.41 14 1 89 81.7 DDA for preferred ion 1.487 1.356 0.57 0.44 0.443887071 0.392912253 1 1 tert-Butyl N-[1-(aminocarbonyl)-3-methylbutyl]carbamate C11 H22 N2 O3 Full match Full match No results Partial match -1.06 230.1628 4.134 68533442.4 5 2 85.4 9.3 DDA for preferred ion 1.605 0.899 0.68 -0.15 0.047043087 0.944722689 0.243428623 1 Testosterone cypionate C27 H40 O3 Not the top hit Full match No results Full match -0.39 412.29759 9.784 27511605.33 10 1 78.9 74.4 DDA for preferred ion 0.849 1.379 -0.24 0.46 0.803670217 0.684723146 1 1 Thymidine C10 H14 N2 O5 Full match Full match Full match Full match -0.59 242.09013 5.662 46376675.94 4 2 87.9 54.7 DDA for preferred ion 2.977 0.874 1.57 -0.19 0.020080106 0.998470123 0.134207177 1 Thymine C5 H6 N2 O2 Full match Full match Full match Full match -1.54 126.04273 5.662 147934482 3 9 97.6 80.9 DDA for preferred ion 2.85 0.927 1.51 -0.11 0.015140282 0.998462908 0.111931765 1 trans,trans-2,4-Heptadienal C7 H10 O Full match Full match No results Full match -1.79 110.07297 5.875 46957319.86 6 2 63.8 46.9 DDA for preferred ion 0.928 0.933 -0.11 -0.1 0.629136655 0.714399421 1 1 trans-3-Indoleacrylic acid C11 H9 N O2 Full match Full match No results Full match -1.09 187.06313 6.36 2269495817 1 3 84.2 67.6 DDA for preferred ion 0.665 1.216 -0.59 0.28 0.159496664 0.92323531 0.550891161 1 trans-4-Hydroxy-L-proline C5 H9 N O3 Full match Full match Partial match Full match -1.15 131.05809 0.612 99070314.19 20 4 76.3 8.8 DDA for preferred ion 1.643 0.198 0.72 -2.34 0.723344602 0.98607224 1 1 trans-Aconitic acid C6 H6 O6 Full match Full match Full match Full match -1.05 174.01625 4.965 299025034.1 8 1 72.8 51.9 DDA for preferred ion 1.507 2.544 0.59 1.35 0.623739523 0.176088143 1 1 Triethylene glycol monobutyl ether C10 H22 O4 Full match Full match No results No results -0.95 206.15161 9.117 7753935.057 0 1 61.4 46.5 DDA for preferred ion 0.837 0.885 -0.26 -0.18 0.199852582 0.37340282 0.641291806 1 Tris(2-butoxyethyl) phosphate C18 H39 O7 P Not the top hit Full match No results Full match -0.14 398.24328 16.826 31036530.14 1 2 95.2 85.1 DDA for preferred ion 1.692 1.255 0.76 0.33 0.979911444 0.993453513 1 1 Tropine C8 H15 N O Full match Full match Full match Full match -1.22 141.11519 1.371 1244121873 12 4 93.8 9.7 DDA for preferred ion 0.811 0.53 -0.3 -0.91 0.972576277 0.202619377 1 1 Tropinone C8 H13 N O Full match Full match Full match Partial match -1.21 139.09955 9.323 59349798.94 12 2 83.5 52.1 DDA for preferred ion 0.27 0.412 -1.89 -1.28 0.000419292 0.035315484 0.009419091 0.477138319 Tyrosylalanine C12 H16 N2 O4 Full match Full match No results Full match -0.9 252.11078 2.535 12783985.88 7 2 97.2 79.9 DDA for preferred ion 0.735 0.816 -0.44 -0.29 0.31558424 0.34383412 0.861805297 1 Uracil C4 H4 N2 O2 Full match Full match Full match Full match -0.7 112.0272 2.516 931471682.8 3 3 83.9 52.4 DDA for preferred ion 1.447 1.384 0.53 0.47 0.996451351 0.89877458 1 1 Valpromide C8 H17 N O Full match Full match No results Full match -1.04 143.13087 11.758 72719572.44 5 3 88.4 55 DDA for preferred ion 0.3 1.722 -1.74 0.78 0.464557528 0.987791513 1 1 Vanillin C8 H8 O3 Full match Full match Full match Not the top hit -1.3 152.04715 8.937 10217855.37 38 1 61 65.3 DDA for preferred ion 1.101 1.453 0.14 0.54 0.999999956 0.412059708 1 1 Viloxazine C13 H19 N O3 Full match Full match No results Partial match -0.65 237.13634 9.6 12104848.89 5 1 75.2 47.3 DDA for preferred ion 1.6 5.601 0.68 2.49 0.930859371 0.056957781 1 0.605762927 α-Aspartylphenylalanine C13 H16 N2 O5 Full match Full match No results Full match -0.62 280.10575 6.141 24263735.81 4 2 97.2 94.5 DDA for preferred ion 1.086 0.822 0.12 -0.28 0.971487969 0.423093402 1 1 α-Hydroxymidazolam C18 H13 Cl F N3 O No match Full match No results Full match -0.3 341.07302 11.12 26312982.69 2 2 76.9 48.3 DDA for preferred ion 2.794 5.096 1.48 2.35 0.431375498 0.388501622 1 1 α-Lactose C12 H22 O11 Full match Full match Partial match Full match -0.76 342.11595 1.464 142997696.8 72 2 77.5 48.6 DDA for preferred ion 0.957 1.461 -0.06 0.55 0.972809224 0.646017193 1 1 α-Pinene-2-oxide C10 H16 O Full match Full match No results Partial match -1.3 152.11992 10.166 58463568.69 108 6 75.3 71.7 DDA for preferred ion 0.801 1.399 -0.32 0.48 0.993232773 0.917754423 1 1 β,β-Dimethyl-γ-methylene-γ-butyrolactone C7 H10 O2 Full match Full match Partial match Partial match -1.58 126.06788 9.185 111832640.1 17 2 66.5 47.4 DDA for preferred ion 0.784 1.065 -0.35 0.09 0.047532571 0.999919263 0.245288866 1 METABOLITES_END #END