#METABOLOMICS WORKBENCH Ihyeon_20241119_185746 DATATRACK_ID:5385 STUDY_ID:ST003600 ANALYSIS_ID:AN005916 PROJECT_ID:PR002228 VERSION 1 CREATED_ON December 2, 2024, 3:55 pm #PROJECT PR:PROJECT_TITLE Metabolomic Insights of Cultured Meat PR:PROJECT_SUMMARY The growing demand for sustainable food sources has accelerated the development PR:PROJECT_SUMMARY of cultured meat as an alternative to traditional meat products. This study aims PR:PROJECT_SUMMARY to predict the safety and nutritional equivalence of cultured meat compared to PR:PROJECT_SUMMARY conventional meat using a comprehensive metabolomics approach. In this study, we PR:PROJECT_SUMMARY conducted a comparative metabolomic analysis of conventional chicken meat, PR:PROJECT_SUMMARY muscle satellite cells, and differentiated cells. Our findings reveal that while PR:PROJECT_SUMMARY the overall metabolic profiles of cultured and original meats are comparable, PR:PROJECT_SUMMARY significant differences are observed in specific metabolites. Notably, PR:PROJECT_SUMMARY metabolites associated with nutrient metabolism and synthesis display PR:PROJECT_SUMMARY substantial variations among the samples. These differences suggest that the PR:PROJECT_SUMMARY nutritional content of cultured meat may differ from that of traditional meat, PR:PROJECT_SUMMARY potentially affecting its dietary value. Despite these differences in metabolic PR:PROJECT_SUMMARY profiles, our analysis indicates that there is no significant impact on the PR:PROJECT_SUMMARY safety of cultured meat itself. The safety of cultured meat remains within PR:PROJECT_SUMMARY acceptable limits, and no adverse health risks were identified in the context of PR:PROJECT_SUMMARY this study. However, the observed variations in nutrient-related metabolites PR:PROJECT_SUMMARY highlight the need for further investigation to fully understand their PR:PROJECT_SUMMARY implications. Our study contributes to the ongoing evaluation of cultured meat PR:PROJECT_SUMMARY as a viable and safe alternative in the pursuit of sustainable food sources. PR:INSTITUTE Sangmyung University PR:DEPARTMENT Department of Foodservice Management and Nutrition PR:LAST_NAME Ihyeon PR:FIRST_NAME Cho PR:ADDRESS Jongno-gu, Seoul, 서울, 03057, South Korea PR:EMAIL mukuro259@gmail.com PR:PHONE 01021146997 #STUDY ST:STUDY_TITLE Development of Food Material Source Technology for Future Alternative Meats ST:STUDY_TITLE (Including Cultured Meat) ST:STUDY_SUMMARY The growing demand for sustainable food sources has accelerated the development ST:STUDY_SUMMARY of cultured meat as an alternative to traditional meat products. This study aims ST:STUDY_SUMMARY to predict the safety and nutritional equivalence of cultured meat compared to ST:STUDY_SUMMARY conventional meat using a comprehensive metabolomics approach. In this study, we ST:STUDY_SUMMARY conducted a comparative metabolomic analysis of conventional chicken meat, ST:STUDY_SUMMARY muscle satellite cells, and differentiated cells. Our findings reveal that while ST:STUDY_SUMMARY the overall metabolic profiles of cultured and original meats are comparable, ST:STUDY_SUMMARY significant differences are observed in specific metabolites. Notably, ST:STUDY_SUMMARY metabolites associated with nutrient metabolism and synthesis display ST:STUDY_SUMMARY substantial variations among the samples. These differences suggest that the ST:STUDY_SUMMARY nutritional content of cultured meat may differ from that of traditional meat, ST:STUDY_SUMMARY potentially affecting its dietary value. Despite these differences in metabolic ST:STUDY_SUMMARY profiles, our analysis indicates that there is no significant impact on the ST:STUDY_SUMMARY safety of cultured meat itself. The safety of cultured meat remains within ST:STUDY_SUMMARY acceptable limits, and no adverse health risks were identified in the context of ST:STUDY_SUMMARY this study. However, the observed variations in nutrient-related metabolites ST:STUDY_SUMMARY highlight the need for further investigation to fully understand their ST:STUDY_SUMMARY implications. Our study contributes to the ongoing evaluation of cultured meat ST:STUDY_SUMMARY as a viable and safe alternative in the pursuit of sustainable food sources. ST:INSTITUTE Sangmyung University ST:LAST_NAME Ihyeon ST:FIRST_NAME Cho ST:ADDRESS Jongno-gu, Seoul, 서울, 03057, South Korea ST:EMAIL mukuro259@gmail.com ST:PHONE 01021146997 #SUBJECT SU:SUBJECT_TYPE Other organism SU:SUBJECT_SPECIES Gallus gallus SU:TAXONOMY_ID 9031 #FACTORS #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 - CON_1_pos Sample source:chicken meat | Type:traditional meat RAW_FILE_NAME(Raw_file_name)=CON_1_pos.mzML SUBJECT_SAMPLE_FACTORS - CON_2_pos Sample source:chicken meat | Type:traditional meat RAW_FILE_NAME(Raw_file_name)=CON_2_pos.mzML SUBJECT_SAMPLE_FACTORS - CON_3_pos Sample source:chicken meat | Type:traditional meat RAW_FILE_NAME(Raw_file_name)=CON_3_pos.mzML SUBJECT_SAMPLE_FACTORS - CIC_1_pos Sample source:muscle satellite cell | Type:cultured meat RAW_FILE_NAME(Raw_file_name)=CIC_1_pos.mzML SUBJECT_SAMPLE_FACTORS - CIC_2_pos Sample source:muscle satellite cell | Type:cultured meat RAW_FILE_NAME(Raw_file_name)=CIC_2_pos.mzML SUBJECT_SAMPLE_FACTORS - CIC_3_pos Sample source:muscle satellite cell | Type:cultured meat RAW_FILE_NAME(Raw_file_name)=CIC_3_pos.mzML SUBJECT_SAMPLE_FACTORS - CAC_1_pos Sample source:muscle cell | Type:cultured meat RAW_FILE_NAME(Raw_file_name)=CAC_1_pos.mzML SUBJECT_SAMPLE_FACTORS - CAC_2_pos Sample source:muscle cell | Type:cultured meat RAW_FILE_NAME(Raw_file_name)=CAC_2_pos.mzML SUBJECT_SAMPLE_FACTORS - CAC_3_pos Sample source:muscle cell | Type:cultured meat RAW_FILE_NAME(Raw_file_name)=CAC_3_pos.mzML SUBJECT_SAMPLE_FACTORS - CON_1_neg Sample source:chicken meat | Type:traditional meat RAW_FILE_NAME(Raw_file_name)=CON_1_neg.mzML SUBJECT_SAMPLE_FACTORS - CON_2_neg Sample source:chicken meat | Type:traditional meat RAW_FILE_NAME(Raw_file_name)=CON_2_neg.mzML SUBJECT_SAMPLE_FACTORS - CON_3_neg Sample source:chicken meat | Type:traditional meat RAW_FILE_NAME(Raw_file_name)=CON_3_neg.mzML SUBJECT_SAMPLE_FACTORS - CIC_1_neg Sample source:muscle satellite cell | Type:cultured meat RAW_FILE_NAME(Raw_file_name)=CIC_1_neg.mzML SUBJECT_SAMPLE_FACTORS - CIC_2_neg Sample source:muscle satellite cell | Type:cultured meat RAW_FILE_NAME(Raw_file_name)=CIC_2_neg.mzML SUBJECT_SAMPLE_FACTORS - CIC_3_neg Sample source:muscle satellite cell | Type:cultured meat RAW_FILE_NAME(Raw_file_name)=CIC_3_neg.mzML SUBJECT_SAMPLE_FACTORS - CAC_1_neg Sample source:muscle cell | Type:cultured meat RAW_FILE_NAME(Raw_file_name)=CAC_1_neg.mzML SUBJECT_SAMPLE_FACTORS - CAC_2_neg Sample source:muscle cell | Type:cultured meat RAW_FILE_NAME(Raw_file_name)=CAC_2_neg.mzML SUBJECT_SAMPLE_FACTORS - CAC_3_neg Sample source:muscle cell | Type:cultured meat RAW_FILE_NAME(Raw_file_name)=CAC_3_neg.mzML #COLLECTION CO:COLLECTION_SUMMARY Cultured meat obtained from leading commercial producers (Neocrema, Seongnam, CO:COLLECTION_SUMMARY Korea). Original meat sourced from conventional farming (Harim, Iksan, Korea). CO:SAMPLE_TYPE Cultured cells #TREATMENT TR:TREATMENT_SUMMARY No treatment #SAMPLEPREP SP:SAMPLEPREP_SUMMARY The samples were suspended in lysis buffer (50 mM ammonium bicarbonate), SP:SAMPLEPREP_SUMMARY followed by sonication for 12 min at 15°C using Covaris S2 SP:SAMPLEPREP_SUMMARY Focused-Ultrasonicator (Covaris, Woburn, MA, USA). The concentration of protein SP:SAMPLEPREP_SUMMARY was quantified using the Pierce BCA Protein Assay Kit (Thermo Fisher Scientific, SP:SAMPLEPREP_SUMMARY Waltham, MA, USA). Metabolites were extracted from each 100 µg of protein SP:SAMPLEPREP_SUMMARY sample by incubation with 4 volumes of cold methanol solution at -20°C for 2 SP:SAMPLEPREP_SUMMARY hours. After centrifugation at 14,000×g for 10 min, the supernatant was SP:SAMPLEPREP_SUMMARY transferred to a new 1.5 mL tube and completely dried using a speed-vac SP:SAMPLEPREP_SUMMARY centrifugal vacuum concentrator(Vision Scientific, Daejeon, Korea). Dried SP:SAMPLEPREP_SUMMARY metabolite contents were reconstituted in 100 µL of 0.1% formic acid in water. SP:SAMPLEPREP_SUMMARY Reconstituted samples were transferred to autosampler vials and then subjected SP:SAMPLEPREP_SUMMARY to LC-MS/MS analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY LC-MS/MS analysis for metabolomics was performed using a Q-Exactive Orbitrap CH:CHROMATOGRAPHY_SUMMARY hybrid mass spectrometer (Thermo Fisher Scientific, Waltham, MA, USA) along with CH:CHROMATOGRAPHY_SUMMARY a Vanquish UHPLC system (Thermo Fisher Scientific, Waltham, MA, USA). A 5 μL CH:CHROMATOGRAPHY_SUMMARY sample solution was injected into an Eclipse Plus C18 RRHD column (50 × 2.1 mm; CH:CHROMATOGRAPHY_SUMMARY id. 1.8 μm; Agilent, CA, USA) at 40°C. The flow rate of the mobile phase was CH:CHROMATOGRAPHY_SUMMARY 0.2 mL/min. Analytes were eluted from the column under a gradient (solvent A, CH:CHROMATOGRAPHY_SUMMARY 0.1% formic acid in water; solvent B, 0.1% formic acid in 80% acetonitrile). The CH:CHROMATOGRAPHY_SUMMARY elution gradient was as follows: 2.5% B for 2 min, 2–12% B over 2–11 min, CH:CHROMATOGRAPHY_SUMMARY 12–28% B over 11–15 min; 28–60% B over 15–22 min; 96% B over 22–26 CH:CHROMATOGRAPHY_SUMMARY min; returned to 2.5% B for 5 min. Solvent A was run every sample as a blank CH:CHROMATOGRAPHY_SUMMARY solution. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Agilent Eclipse Plus C18 RRHD (50 × 2.1mm, 1.8um) CH:SOLVENT_A 100% water; 0.1% formic acid CH:SOLVENT_B 80% acetonitrile/20% water; 0.1% formic acid CH:FLOW_GRADIENT 2.5% B for 2 min, 2.0–12% B over 2–11 min, 12–28% B over 11–15 min; CH:FLOW_GRADIENT 28–60% B over 15–22 min; 96% B over 22–26 min; returned to 2.5% B for 5 CH:FLOW_GRADIENT min CH:FLOW_RATE 0.2 mL/min CH:COLUMN_TEMPERATURE 40°C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Mass spectrometer parameters were as follows: Full‐MS scans, 100 to 1,000 MS:MS_COMMENTS (Positive mode) and 50 to 500 (Negative mode) m/z of scan range, 70,000 of MS:MS_COMMENTS resolution, 1 × 106 of AGC target, and maximum IT of 100 ms; For MS2 scans, the MS:MS_COMMENTS following parameters were used: 17,500 of resolution, 1 × 105 of AGC target, MS:MS_COMMENTS maximum IT was 200 ms, ±2 m/z of isolation width, and NCE for dd‐MS2 of 30; MS:MS_COMMENTS sheath gas flow rate was 19 (Positive mode) and 5 (Negative mode); aux gas flow MS:MS_COMMENTS rate was 1; spray voltage was 3.80 kV(Positive mode) and −3.40 kV(Negative MS:MS_COMMENTS mode); capillary temp was 320 °C; S-lens RF level was 60.0. Using Compound MS:MS_COMMENTS Discoverer 3.3™ (Thermo Fisher Scientific, Waltham, MA, USA), data analysis is MS:MS_COMMENTS conducted from LC-MS/MS raw files of each sample. Analysis is performed in the MS:MS_COMMENTS 'Untargeted Metabolomics with Statistics Detect Unknowns with ID using online MS:MS_COMMENTS Data Base and mzlogic' mode. Compound identification is carried out using MS:MS_COMMENTS mzCloud (ddMS2, https://www.mzcloud.org/) and ChemSpider (formula or exact mass, MS:MS_COMMENTS http:// www.chemspider.com), followed by ddMS2 data similarity searches for all MS:MS_COMMENTS compounds using mzCloud. According to the Metabolomics Standards Initiative MS:MS_COMMENTS (MSI) criteria, compounds are filtered at Level 2 (< 10 ppm, mzcloud score > 80) MS:MS_COMMENTS and Level 1 (ChemSpider < 5 ppm).12 Metabolites with CV values of area exceeding MS:MS_COMMENTS 30% in QC (Pooled samples) are excluded, and duplicate metabolites are removed MS:MS_COMMENTS based on average area intensity. Based on the qualitative and quantitative MS:MS_COMMENTS analysis results of identified metabolites, statistical analysis is performed MS:MS_COMMENTS using MetaboAnalyst 6.0 (http://www.metaboanalyst.ca). #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples CON_1_neg CON_2_neg CON_3_neg CAC_1_neg CAC_2_neg CAC_3_neg CIC_1_neg CIC_2_neg CIC_3_neg Factors Sample source:chicken meat | Type:traditional meat Sample source:chicken meat | Type:traditional meat Sample source:chicken meat | Type:traditional meat Sample source:muscle cell | Type:cultured meat Sample source:muscle cell | Type:cultured meat Sample source:muscle cell | Type:cultured meat Sample source:muscle satellite cell | Type:cultured meat Sample source:muscle satellite cell | Type:cultured meat Sample source:muscle satellite cell | Type:cultured meat Levonorgestrel 141781369 167160355.2 138950495 63421411.25 124976092.1 200984328.8 137186324.1 117491841.6 105766074.5 (+)-[6]-Gingerol 54630802 44762362.59 56616415.39 58004276.73 68397871.38 38998518.38 46910487.57 28598567.23 34242604.53 1,5-anhydroglucitol 42391889.97 59562927.71 48106830.16 55296117.61 40559730.8 40813351.45 50205716.98 47348821.49 39735080.77 Procarbazine 24327544.21 24982262.46 30874901.27 32425618.49 33661030.74 31687474.69 29455085.03 33760868.14 35543252.09 2,2-Methylenebis(4-ethyl-6-tert-butylphenol) 31557275.1 40787945.09 46038155.94 34723165.34 31906073.37 36967255.46 32320465.94 37680301.9 40043525.39 2,3,4,5-Tetrahydroxypentanal 32102767.68 39695614.7 36671250.46 39239994.07 31503648.39 31344740.12 36318565.78 33039744.74 30484264.16 Acetone peroxide 26426413.71 35075127.02 28142234.5 35805424 26220978.03 25613333.26 34387835.14 33896202.64 29885376.11 Methylglutaric acid 27004544.35 36813810.84 28680300.69 34180642.96 25055398.48 23572692.86 29927599.65 29698928.43 22857523.01 beta-D-Fructofuranose 26924146.2 32423512.33 29305871.81 36029705.37 26981704.71 26543693.71 25685419.3 26910300.88 23960233.25 2-Deoxypentose 25566460.04 31232172.29 25925036.26 31029464.23 24498614.52 23232676.64 27774492.67 26579171.28 21930581.62 D-(−)-Erythrose 20242270.5 30503059.03 26040886.67 30690578.05 25797049.84 22377736.24 28172984.18 25570395.77 21888332.09 2,4-Dideoxy-2-ethylpentaric acid 290416.7084 27684136.38 23910870.94 26546062.01 20611295.97 19516175.34 24741665.8 21556241.11 18912595.72 Pentyl hydrodisulfide 19283073.87 22229242.63 23795540.37 24063378.48 20167795.48 17112976.56 23833391.59 19746413.72 17218582.35 1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid 17804297.72 25197395.94 23328694.92 23903013.4 19239537.76 18776762.53 20728101.94 20185452.06 17084258.48 6-Deoxy-D-arabino-hexos-2-ulose 7420796.703 24383804.7 24437905.35 21400871.13 20472868.26 16378351.03 17002237.92 20119729.52 17071616.83 Arabic acid 13354493.26 21962782.47 21366374.97 22909147.41 18795487.15 21457897.72 20075912 18477461.84 17513471.76 Enprofylline 18478061.46 21231321.53 19638356.2 24149724.33 18076537.66 18046594.07 20944432.08 18070277.34 16991675.77 S-(−)-Willardiine 17880401.87 20310280.78 20641416.73 17875802.46 17620998.69 18585250.51 18890207.61 18280003.49 15541324.38 Xylitol 14395068.23 18835630.7 16739811.06 18631373.4 14700537.21 13065144.05 15933749.72 14205346.66 12621582.97 Erythritol 13070416.87 18294559.38 13011329.96 15156353.05 13730794.61 12563169.63 13839981.58 16775488.31 13756508.93 Allyl propyl disulfide 11068771.42 7272348.42 16018226.97 15330280.15 11968600.82 13447873.08 14117193.93 12309633.81 10863829.85 Tetrahydrothiophene 11656214.67 14426268.34 11800860.89 13731838.91 10616588.19 10852178.66 12370166.11 11270825.4 10247317.87 Digitoxose 7545876.238 10866076.1 12356491.37 14119355.26 10142090.11 9264760.594 12623434.21 10304124.58 9762943.937 Ethylparaben 36854.67296 95909.84311 12718570.1 14022893.04 11258335.14 11373574.34 12299910.96 11419250.95 10103340.6 beta-D-Ethyl glucuronide 9238221.578 9891265.847 11804084.64 11295629.41 9419090.805 6127453.696 10526806.92 9502663.429 4175219.338 Furmecyclox 9370939.886 10675148.37 11261154.11 10598268.86 11192321.63 11331265.17 6753286.729 8485695.075 6010168.401 Dodecyl sulfate 19114345.53 15318566.42 12874052.59 5737506.34 9285904.965 8238009.183 7203318.116 5572493.619 5315233.637 6-Deoxy-3-O-methyl-beta-D-galactopyranose 6194141.518 11868445.69 10813030.71 4055967.138 7400194.816 4527521.369 11029412.33 11237842.95 1754346.278 1-Deoxy-L-mannitol 7460618.209 7702596.763 8052833.449 9430544.907 7296467.638 5339081.272 9086639.33 8405604.051 7507388.186 Succinic acid 8056486.27 7607884.733 10526673.22 9186608.478 8474773.708 4526507.645 10157777.05 9899937.828 6071780.858 triacetic acid 5501615.675 3412015.366 12019767.13 5049210.686 11152276.25 3665423.025 11674102.65 11004311.31 5492892.4 7-carboxy-7-deazaguanine 7915860.371 4160247.822 10265258.89 7691078.983 7690151.366 9259406.195 7972851.328 7872976.057 5243710.347 etofylline 7514882.384 8820387.491 8058198.662 8419309.318 6657125.157 5430070.336 7117370.212 6723968.911 4430204.602 (.+/-.)-Laudanosine 5723001.94 5611013.798 5443951.409 5957535.137 9053624.282 7488205.788 7655270.39 7644746.696 7566087.066 3D-3,5/4-trihydroxycyclohexane-1,2-dione 806505.5827 5134043.766 8794629.774 6699327.52 7367553.385 6701415.65 8768810.54 6856114.83 4678395.808 (2S,4S)-4-Amino-2-hydroxy-2-methylpentanedioic acid 3509557.79 5700357.078 8019984.962 9001870.932 5157613.486 2365068.62 7035356.436 6962816.914 3054652.742 N-Acetylneuraminic acid 9084956.278 11748544.29 2802038.502 19371314.79 4327301.455 3062272.278 3228083.004 5433190.662 4793346.7 (1R,2S)-1-(7,8-Dihydro-6-pteridinyl)-1,2-propanediol 6420165.941 2646189.291 7411984.587 3966529.834 5118525.473 5165576.709 7595753.976 6300274.123 5383917.215 1,3,7-Trimethyluric acid 6693986.281 5873903.701 6547249.939 4882906.254 5628839.916 3747276.457 6148988.516 4904337.165 5063857.81 NP-002089 5124191.497 6096473.537 4918796.328 2356464.857 4889836.807 8849503.141 4850803.97 4072892.183 3348596.154 Azelaic acid 4762205.901 7906995.758 5679031.551 6079126.263 4668064.946 3092758.644 7264474.032 4577235.345 4138047.379 2,4-Dinitroaniline 4164925.197 3846589.832 5990710.416 4770315.756 3385605.17 7131325.707 5013601.538 5107254.399 3330360.903 2-Methyl-3-undecyl-1,4-naphthoquinone 3628620.49 6575343.744 4436045.324 5496825.324 5510763.056 4124265.322 5379804.759 4626117.567 4653809.556 .alpha.-Aminoadipic acid 3914750.043 5587704.157 6036826.542 5852877.83 4421728.134 2520800.246 5911990.162 4570119.947 803894.1871 2,4-Dichlorobenzoic acid 3570312.954 3038719.661 2778459.221 4866953.689 4430760.665 5251227.481 5555835.353 6468279.481 4292225.217 lactide 911839.374 2192323.712 1766390.858 409357.7617 6228970.411 1255523.523 6501567.452 5991575.437 1185073.577 Hypoxanthine 4091403.472 5896371.359 2914313.387 2903624.615 4001480.669 3211815.046 877355.1862 1002772.01 1261507.345 (±)-Malic Acid 3945740.979 3444800.065 5531018.739 4618602.282 4500294.285 3616791.779 4679080.863 3823408.059 3439209.954 N-Acetyl-6-oxo-L-norleucine 5029157.855 4302300.45 4265502.575 3501935.379 3229352.971 1341524.881 5032018.382 5351212.095 3491412.526 4-[Amino(carboxy)methyl]-5-oxoproline 1868404.835 3502273.514 4789393.897 2904294.109 3399220.054 3618729.444 5201217.332 4266778.556 3090726.516 Inosine-5'-monophosphate 7313585.424 15391201.92 19417169.16 34822.95093 37682.56625 37186.47176 716827.9787 404999.8702 495920.8435 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN 3171869.552 4717453.25 4942484.99 3576734.089 2192945.794 2134076.933 4346615.098 3773942.45 1686691.452 Pentaerythritol 2502104.36 1177268.677 4641545.846 1750372.967 3152200.512 1498793.037 4604567.709 4023413.909 2133739.045 Eglumetad 2104285.455 1891241.838 5018606.59 4621403.507 3490515.326 1755671.936 3008709.93 3529107.052 2117227.138 8-Methyl-8-azabicyclo[3.2.1]octane-1,2,3,4,6-pentol 3791341.112 2309305.63 2509043.021 4743102.813 1811034.867 1385530.506 4075407.433 4378096.378 3076825.667 2,4-Dimethylthiazole 541628.2973 2934196.07 4259905.458 401886.9146 2454073.986 3047459.255 2953100.02 3746622.693 3026279.992 Nojirimycin 3431801.2 2949322.55 3209092.218 2958330.023 3555847.361 1988295.663 4032136.689 1950545.411 1380035.328 Parapyruvic Acid 4000171.935 1594283.469 4563660.763 3303427.077 2870871.014 1035513.002 3893056.56 3534093.765 1365912.112 Mono(2-ethylhexyl) phthalate 2416812.228 2954569.985 2457881.741 2730025.448 3289022.314 2202045.847 1896950.025 2935488.276 2856295.181 Sarin 2497390.899 2431118.203 3152098.266 2611896.454 2575269.852 2130257.362 2529810.841 2529504.602 758483.9738 2-Isobutyl-4,6-dimethyl-1,3,5-dithiazinane 3060485.785 1320357.593 2170249.549 4743102.813 1811034.867 1175519.921 2756921.911 3170400.979 2396906.724 Uridine 873017.5033 1076409.83 508907.0998 998492.4088 2393097.398 1376384.408 3659883.922 3467716.249 2727628.443 Lycocernuine 2206721.064 2822935.075 2860653.736 3043318.388 3194787.131 1820631.499 1698627.044 2021170.351 1318838.016 Uridine monophosphate 273565.1094 195346.1681 181560.3117 1253729.587 1507370.493 1050464.393 1530812.039 2107154.586 1979204.207 Creatine 9785376.627 9284056.239 6575852.522 182750.2205 262272.5049 339433.7577 276512.4171 406642.0265 421558.6832 mycinose 1457011.862 2762656.75 1487128.68 2388448.95 2022644.754 1095249.828 2593012.956 2630342.285 1784394.976 1-Hydroxy-1-(4-methoxyphenyl)-4-methyl-3-pentanone 1458647.904 1211517.55 1357281.517 2364359.118 2585198.232 1188612.342 2101169.501 2059557.644 1692138.981 Estrone 1680903.584 1439869.991 2514052.139 1704078.011 1683967.052 1376889.52 1764505.003 2406528.264 1735421.934 Roxatidine 916910.526 1071648.234 1480488.11 1719020.65 1241405.065 1305792.732 1945182.389 2011810.384 2916176.37 8-DEMETHYL MEIQX 977290.0144 1387663.341 1719630.581 834693.5618 1445202.276 1138497.132 2198038.402 1682706.505 983407.169 Adenosine 78662.59709 81921.31388 77836.16297 1689598.172 699827.0559 1048419.366 1692686.982 2521162.068 178856.8724 Triphenylsilanol 1942281.208 2177035.948 1720139.32 1367141.615 1380099.191 414752.5635 1324074.894 1698824.078 1087336.258 Tocotrienol 909120.7461 1669735.353 1657054.925 1261481.273 1668823.796 1802735.45 1823032.07 1606841.64 705710.9403 2,6-Dideoxy-3-O-methyl-L-arabino-hexopyranose 1130321.884 996029.1539 2268889.129 886907.3819 1619650.068 938419.5237 2887538.314 1154406.39 1303982.581 2,4-DIMETHYL-5-VINYLTHIAZOLE 2160455.991 856741.434 1891248.405 1912547.148 1231753.47 817691.442 1155450.251 1688708.6 1271150.39 2,5-di-tert-Butylhydroquinone 1565331.851 270838.2203 1638217.296 1752693.965 1970022.55 1030689.622 1370215.312 862980.0898 975125.713 Ser-Glu 1547652.786 1655498.827 1341851.838 2229509.421 1126340.817 970969.2128 1427298.225 718057.905 981585.5793 Guanosine 348200.3442 299510.6446 157582.3006 1770477.182 787717.4879 1484193.715 749781.4198 1056046.747 336567.9772 5-Acetyl-2,4-dimethylthiazole 1611674.097 1104989.165 1697470.516 1776105.118 1672865.754 574965.4493 952079.6628 1832664.106 1545806.089 Taurine 1531077.694 1323365.261 2019457.127 290454.8303 223696.2772 274758.8466 1496406.532 909024.0475 1082893.106 Monobutyl phthalate 107292.7563 480059.0425 609869.8593 2504465.434 64158.98431 1188574.592 1510415.949 2074201.644 1557013.969 Methyldopa 1622697.24 2036235.7 2558210.008 779897.0983 1325861.503 1327216.066 687857.0257 593958.9302 1141321.821 4-Dodecylbenzenesulfonic acid 1084502.88 1041723.441 451474.1602 1134846.317 1199957.618 1092591.699 743135.3405 1180840.946 1146317.785 Sulfurol 281312.0486 1550714.359 723521.6948 690319.606 1406745.357 376908.7969 851218.8455 386067.4996 1153169.776 D-PANTOTHENIC ACID 733232.4689 692155.9087 624569.6096 713986.7054 477360.0413 503067.4907 833893.4808 882341.6934 892893.7533 ser-asp 646100.2341 704899.0219 586785.6619 1181102.503 1091431.879 712628.3613 757122.1877 1225876.142 663916.8303 6-O-Phosphonohex-2-ulofuranose 2087691.132 574903.4546 1173370.32 155945.9968 77585.82288 74980.48929 342645.8171 55020.95371 294201.508 shrimp shell 43091.70879 445694.3836 609869.8593 2504465.434 64158.98431 1188574.592 1510415.949 496285.4812 1545550.879 L-dihydroanticapsin 926702.1736 226199.4147 1037497.875 383300.78 679339.1142 350714.555 1348904.437 687503.3054 272610.9678 DL-Glutamic acid 637087.4699 766877.0797 851000.2353 675722.1047 1588419.165 491428.0804 979429.8616 347451.3462 581969.29 Ostruthin 989993.6203 462970.624 488380.5228 942559.3281 1116606.318 743133.4526 690611.3605 805222.581 323727.2069 glu-ser 1425718.6 558761.999 883655.0333 619260.838 707456.6812 683522.7499 466876.3192 606718.3308 605816.989 Cytarabine 37704.56566 33507.29438 47189.09573 734167.7359 957896.7502 857418.6446 241461.376 380624.2261 289160.3848 guaietolin 47805.53269 205634.8827 327560.7089 1413439.865 1229424.598 48326.51785 878812.9432 1311742.108 558495.3957 3,4-Dihydroxyphenylglycol 259144.8215 1779766.027 528467.8171 231413.5505 1021544.995 198630.1674 1406935.149 445185.4548 265016.3853 4-[(2S)-2-amino-2-carboxyethyl]-5-methyl-1,2-oxazole-3-carboxylic acid 624251.6985 675541.9156 643886.2665 394326.4633 700461.3101 233388.9471 1105313.643 644827.3725 457049.8356 6-Ketoprostaglandin F1α 90651.43563 95454.74583 91640.28572 809527.3971 726197.1031 274583.1984 1382874.163 782611.9487 1053445.488 Undecanedioic acid 767878.9722 831536.2275 708083.7165 493451.2027 651388.1385 595271.2705 661646.0143 257572.028 531113.7241 Norbuprenorphine 726702.8952 488474.3242 800526.564 504698.7068 592701.1154 534221.2349 429520.6325 564355.1432 605499.2658 dihydroxyphenylalanine 477674.4777 595438.3271 581850.2953 777102.2289 463848.5623 309330.9951 324224.4494 846491.149 175546.6796 Aminohippuric acid 368932.0956 463285.3082 1397816.741 312176.1107 513871.1752 636058.4162 337580.6769 340044.2998 308403.4189 Guaifenesin 405592.5305 330049.3831 842990.4011 182899.541 291986.791 212718.6199 326027.8213 159327.1661 385129.5498 Brassylic acid 372785.915 288610.0758 381662.6908 35653.40278 565223.7306 629752.2469 504389.3309 396551.2613 513419.9826 1-Oleoyl-lysophosphatidic acid 411512.2649 530647.7359 531523.9103 354232.851 617795.6836 364380.186 503919.1694 464922.7845 380313.701 Dodecanedioic acid 781186.3272 379700.1917 886990.2769 511897.3464 666934.7539 109363.8173 607132.7191 378227.9987 106494.6256 Quisqualic acid 368745.8262 421444.7378 236940.8268 824702.4425 181957.9598 400070.5206 179966.9386 348861.0595 294278.9372 (2S,3Z,5S)-3-(2-Aminoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 274141.6894 410283.6644 179777.4473 339555.218 820588.2046 341374.3337 191582.5382 250889.6747 296941.7605 D-Glucosamine 6-phosphate 82466.29716 69857.01438 67906.28771 289147.2688 194850.7541 246448.4839 65000.66822 61234.45472 61437.51882 Thio-THIP 309653.6501 180765.1432 419564.4731 262458.7521 184153.0358 180585.032 242683.1295 238844.9015 143944.6786 Homocysteine thiolactone 183880.4294 136253.178 150337.0221 155471.0645 351192.5467 238310.8889 232263.0105 670561.2964 204752.0286 nitrilotriacetic acid 63151.35139 112286.9222 756838.9595 217175.6294 154630.6222 555259.0476 100441.1523 195818.6985 159482.3588 4-tert-Octylphenol monoethoxylate 410211.3437 336435.1419 280527.1396 16621.08898 188147.2193 426218.107 210462.7122 146726.1176 182061.3459 5-amino-5-deoxy-3-dehydroshikimic acid 209026.0612 78603.46651 406313.3259 322023.6003 154283.0313 416600.3831 344328.8663 136882.4568 139325.5659 Traumatin 118733.3627 203912.6325 75327.51194 101521.6941 194877.2461 144957.1347 59879.37653 451178.0509 345483.0541 Secnidazole 187005.0039 179501.2466 134645.9494 92748.45612 187526.279 151737.2641 299451.2387 101387.438 185496.6895 2-Hydroxyamino-3-methyl-3H-imidazo[4,5-f]quinoline 130117.5756 132514.5848 72117.29077 80358.71397 107740.3483 121462.836 123060.8144 166987.8994 468198.447 4-hydroxyamino-2,6-dinitrotoluene 137883.8354 188913.0812 55909.98372 70479.41452 63766.99303 242898.9106 52798.73096 23175.45647 40090.23561 carnosine 278488.5834 200121.1993 151264.2436 68987.58262 72179.68215 69713.01557 70913.49814 66198.9888 64338.12638 3-[(2Z)-1-Oxo-2-buten-2-yl]pentanedioic acid 159579.8742 66432.79919 49591.12152 122464.9109 79584.24319 138329.6083 40055.16753 77946.06561 99007.64841 Hept-2-ulose 153724.6372 107395.0247 136273.7821 53812.16184 88909.91368 46163.47636 52601.44128 161735.9021 41145.22909 protionamide 42653.06383 140469.6265 29434.82868 62028.33871 32501.68121 34904.92416 41377.57277 187710.7009 33285.79032 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Formula Annot. DeltaMass [ppm] Calc. MW m/z RT [min] Levonorgestrel C21 H28 O2 -1.08 312.20859 311.20132 25.036 (+)-[6]-Gingerol C17 H26 O4 -0.77 294.18288 293.17561 22.887 1,5-anhydroglucitol C6 H12 O5 1.69 164.06875 163.06147 26.677 Procarbazine C12 H19 N3 O 2.38 221.15334 220.14606 4.522 2,2-Methylenebis(4-ethyl-6-tert-butylphenol) C25 H36 O2 -1.79 368.27087 367.26359 24.208 2,3,4,5-Tetrahydroxypentanal C5 H10 O5 1.8 150.05309 149.04577 26.726 Acetone peroxide C3 H8 O4 1.4 108.04241 107.03513 26.672 Methylglutaric acid C6 H10 O4 1.85 146.05818 145.05089 26.672 beta-D-Fructofuranose C6 H12 O6 2.09 180.06377 179.05647 26.753 2-Deoxypentose C5 H10 O4 1.81 134.05815 133.05084 26.674 D-(−)-Erythrose C4 H8 O4 2.42 120.04255 119.03516 26.701 2,4-Dideoxy-2-ethylpentaric acid C7 H12 O5 1.91 176.06881 175.0615 26.684 Pentyl hydrodisulfide C5 H12 S2 -4.23 136.03747 135.0301 26.723 1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid C7 H12 O6 1.91 192.06376 191.05647 26.76 6-Deoxy-D-arabino-hexos-2-ulose C6 H10 O5 2.12 162.05317 161.04582 26.697 Arabic acid C5 H10 O6 1.91 166.04805 165.04073 26.731 Enprofylline C8 H10 N4 O2 -4.83 194.07944 193.0722 26.772 S-(−)-Willardiine C7 H9 N3 O4 -4.66 199.05838 198.05114 26.769 Xylitol C5 H12 O5 1.84 152.06875 151.06141 26.702 Erythritol C4 H10 O4 1.67 122.05811 121.05082 26.702 Allyl propyl disulfide C6 H12 S2 -3.29 148.03756 147.03015 26.712 Tetrahydrothiophene C4 H8 S -3.24 88.03439 175.06151 26.684 Digitoxose C6 H12 O4 1.73 148.07382 147.06647 26.692 Ethylparaben C9 H10 O3 -4.92 166.06218 165.0549 27.133 beta-D-Ethyl glucuronide C8 H14 O7 2.48 222.0745 221.06722 26.732 Furmecyclox C14 H21 N O3 -2.07 251.15162 250.14435 24.947 Dodecyl sulfate C12 H26 O4 S -1.37 266.15482 265.14754 24.619 6-Deoxy-3-O-methyl-beta-D-galactopyranose C7 H14 O5 1.86 178.08445 177.07714 26.669 1-Deoxy-L-mannitol C6 H14 O5 1.54 166.08438 165.07713 26.638 Succinic acid C4 H6 O4 2.82 118.02694 117.01968 26.679 triacetic acid C6 H8 O4 2.65 144.04264 143.03523 26.65 7-carboxy-7-deazaguanine C7 H6 N4 O3 -3.73 194.04327 193.03585 26.776 etofylline C9 H12 N4 O3 -4.27 224.08998 223.08268 26.764 (.+/-.)-Laudanosine C21 H27 N O4 -1.41 357.19351 356.18623 25.348 3D-3,5/4-trihydroxycyclohexane-1,2-dione C6 H8 O5 2.61 160.03759 159.03016 26.687 (2S,4S)-4-Amino-2-hydroxy-2-methylpentanedioic acid C6 H11 N O5 2.42 177.06415 176.05672 26.724 N-Acetylneuraminic acid C11 H19 N O9 -2.21 309.1053 308.09802 5.829 (1R,2S)-1-(7,8-Dihydro-6-pteridinyl)-1,2-propanediol C9 H12 N4 O2 -4.17 208.09516 207.08788 26.643 1,3,7-Trimethyluric acid C8 H10 N4 O3 -3.67 210.07452 209.0671 26.718 NP-002089 C15 H22 O3 -1.99 250.1564 249.14912 25.03 Azelaic acid C9 H16 O4 -5.04 188.10391 187.09664 16.787 2,4-Dinitroaniline C6 H5 N3 O4 -3.55 183.02736 242.04151 26.877 2-Methyl-3-undecyl-1,4-naphthoquinone C22 H30 O2 -1.55 326.22408 325.2168 25.546 .alpha.-Aminoadipic acid C6 H11 N O4 2.16 161.06916 160.06174 26.685 2,4-Dichlorobenzoic acid C7 H4 Cl2 O2 -4.66 189.95795 188.95067 19.916 lactide C6 H8 O4 4.32 144.04288 203.05663 26.563 Hypoxanthine C5 H4 N4 O -8.41 136.03737 135.03009 1.237 (±)-Malic Acid C4 H6 O5 2.36 134.02184 133.01448 26.734 N-Acetyl-6-oxo-L-norleucine C8 H13 N O4 2.65 187.08495 186.0775 26.678 4-[Amino(carboxy)methyl]-5-oxoproline C7 H10 N2 O5 -3.35 202.05829 201.05099 26.709 Inosine-5'-monophosphate C10 H13 N4 O8 P -1.57 348.04655 347.03927 1.007 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN C7 H9 N5 O2 -4.07 195.07483 194.0675 26.711 Pentaerythritol C5 H12 O4 2.26 136.07387 181.07213 26.671 Eglumetad C8 H11 N O4 2.69 185.06931 230.06749 26.674 8-Methyl-8-azabicyclo[3.2.1]octane-1,2,3,4,6-pentol C8 H15 N O5 2.6 205.09556 204.08822 26.671 2,4-Dimethylthiazole C5 H7 N S -3.06 113.02957 94.01165 26.668 Nojirimycin C6 H13 N O5 1.73 179.07968 178.07243 26.654 Parapyruvic Acid C6 H8 O6 2.52 176.03253 175.02517 26.751 Mono(2-ethylhexyl) phthalate C16 H22 O4 -1.48 278.1514 277.14412 23.871 Sarin C4 H10 F O2 P 0.26 140.04028 139.03301 26.778 2-Isobutyl-4,6-dimethyl-1,3,5-dithiazinane C9 H19 N S2 -2.05 205.09547 204.08818 26.609 Uridine C9 H12 N2 O6 -2.01 244.06905 243.06167 1.355 Lycocernuine C16 H26 N2 O2 -1.51 278.19901 277.19175 23.838 Uridine monophosphate C9 H13 N2 O9 P -1.88 324.03526 323.02798 0.948 Creatine C4 H9 N3 O2 -8.12 131.06841 130.06108 0.698 mycinose C8 H16 O5 1.1 192.09998 173.08212 26.626 1-Hydroxy-1-(4-methoxyphenyl)-4-methyl-3-pentanone C13 H18 O3 -3.31 222.12486 221.11758 21.564 Estrone C18 H22 O2 -1.11 270.16168 269.1544 23.976 Roxatidine C17 H26 N2 O3 -1.5 306.19388 305.18663 24.224 8-DEMETHYL MEIQX C10 H9 N5 -4.76 199.08485 198.07744 26.611 Adenosine C10 H13 N5 O4 -1.88 267.09625 312.09443 1.856 Triphenylsilanol C18 H16 O Si -1.35 276.09667 275.08939 26.67 Tocotrienol C26 H38 O2 -1.72 382.28652 381.27924 25.533 2,6-Dideoxy-3-O-methyl-L-arabino-hexopyranose C7 H14 O4 2.57 162.08962 161.08225 26.707 2,4-DIMETHYL-5-VINYLTHIAZOLE C7 H9 N S -3.61 139.04507 138.03779 26.691 2,5-di-tert-Butylhydroquinone C14 H22 O2 -4.41 222.161 221.15372 22.894 Ser-Glu C8 H14 N2 O6 3.48 234.086 233.07871 26.766 Guanosine C10 H13 N5 O5 -1.58 283.09122 282.08397 2.463 5-Acetyl-2,4-dimethylthiazole C7 H9 N O S -3.22 155.03999 154.03276 26.695 Taurine C2 H7 N O3 S -9.15 125.01352 124.00624 0.612 Monobutyl phthalate C12 H14 O4 -3.32 222.08847 221.0812 20.963 Methyldopa C10 H13 N O4 -3.52 211.08371 210.07644 23.305 4-Dodecylbenzenesulfonic acid C18 H30 O3 S -1.7 326.19101 325.18373 23.874 Sulfurol C6 H9 N O S -2.76 143.04009 142.03281 26.696 D-PANTOTHENIC ACID C9 H17 N O5 -4.51 219.10968 218.10241 5.005 ser-asp C7 H12 N2 O6 2.66 220.07012 219.0624 14.73 6-O-Phosphonohex-2-ulofuranose C6 H13 O9 P -0.73 260.02953 259.02225 0.626 shrimp shell C8 H15 N O6 2.08 221.0904 220.08312 20.964 L-dihydroanticapsin C9 H15 N O4 2.98 201.10071 246.09901 26.655 DL-Glutamic acid C5 H9 N O4 -2.08 147.05285 146.04529 15.491 Ostruthin C19 H22 O3 9.84 298.15983 297.15255 24.618 glu-ser C8 H14 N2 O6 3.3 234.08596 279.08459 13.525 Cytarabine C9 H13 N3 O5 -2.35 243.08495 242.07755 0.946 guaietolin C11 H16 O4 -3.61 212.10409 211.09682 18.55 3,4-Dihydroxyphenylglycol C8 H10 O4 1.48 170.05816 215.05649 26.527 4-[(2S)-2-amino-2-carboxyethyl]-5-methyl-1,2-oxazole-3-carboxylic acid C8 H10 N2 O5 -2.79 214.05837 195.04066 26.746 6-Ketoprostaglandin F1α C20 H34 O6 -1.61 370.23494 351.2171 20.66 Undecanedioic acid C11 H20 O4 -4.88 216.1351 215.12783 19.709 Norbuprenorphine C25 H35 N O4 -1.54 413.25597 412.24869 25.921 dihydroxyphenylalanine C9 H11 N O4 2.15 197.06923 242.06754 26.619 Aminohippuric acid C9 H10 N2 O3 -4.59 194.06825 193.06097 14.861 Guaifenesin C10 H14 O4 -3.93 198.08843 197.08118 5.81 Brassylic acid C13 H24 O4 -2.01 244.16697 243.15969 22.051 1-Oleoyl-lysophosphatidic acid C21 H41 O7 P -1.78 436.25821 435.25094 24.233 Dodecanedioic acid C12 H22 O4 -2.86 230.15115 229.14388 23.778 Quisqualic acid C5 H7 N3 O5 -4.14 189.03779 188.03035 26.862 (2S,3Z,5S)-3-(2-Aminoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid C8 H10 N2 O4 -3.33 198.0634 197.05596 11.608 D-Glucosamine 6-phosphate C6 H14 N O8 P -2.49 259.04506 258.03778 0.64 Thio-THIP C6 H8 N2 O S -3.96 156.03512 155.02798 15.447 Homocysteine thiolactone C4 H7 N O S -4.86 117.02427 116.017 11.901 nitrilotriacetic acid C6 H9 N O6 2.41 191.04345 190.03617 16.774 4-tert-Octylphenol monoethoxylate C16 H26 O2 -1.95 250.19279 249.18552 25.112 5-amino-5-deoxy-3-dehydroshikimic acid C7 H9 N O4 -2.84 171.05267 170.04539 15.158 Traumatin C12 H20 O3 -4.61 212.14027 211.13299 23.204 Secnidazole C7 H11 N3 O3 -4.75 185.07916 184.07189 9.029 2-Hydroxyamino-3-methyl-3H-imidazo[4,5-f]quinoline C11 H10 N4 O -2.64 214.0849 213.07762 19.028 4-hydroxyamino-2,6-dinitrotoluene C7 H7 N3 O5 -1.51 213.03825 212.03097 27.245 carnosine C9 H14 N4 O3 -2.36 226.10606 225.09828 0.74 3-[(2Z)-1-Oxo-2-buten-2-yl]pentanedioic acid C9 H12 O5 -4.33 200.06761 199.06003 1.687 Hept-2-ulose C7 H14 O7 -2.72 210.07338 191.0553 4.18 protionamide C9 H12 N2 S -0.72 180.07199 179.06471 18.245 METABOLITES_END #END