{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001834","ANALYSIS_ID":"AN002976","VERSION":"1","CREATED_ON":"June 17, 2021, 4:44 am"},

"PROJECT":{"PROJECT_TITLE":"A metabolomics comparison of plant-based meat and grass-fed meat indicates large nutritional differences despite comparable nutrition facts labels","PROJECT_SUMMARY":"A new generation of plant-based meat alternatives—formulated to mimic the taste and nutritional composition of red meat—have attracted considerable consumer interest, research attention, and media coverage. This has raised questions of whether plant-based meat alternatives represent proper nutritional replacements to animal meat. Given that food sources have considerable complexity and contain a wide variety of nutrients (e.g., phenols, anti-oxidants, peptides, amino acids, fatty acids, and other carboxylic acids), the majority of which do not appear on nutrition labels, it is important to explore expanded nutrient profiles when determining whether beef and plant-based meat alternatives are nutritionally interchangeable. Important nutritional differences may exist between beef and novel plant-based alternatives, given their materials origin; however, this has not been thoroughly assessed. Given the scientific and commercial interest in plant-based meat alternatives, the goal of our study was to use untargeted metabolomics to provide an in-depth comparison of the metabolite profiles of grass-fed ground beef and a popular plant-based meat alternative.","INSTITUTE":"Duke University","LAST_NAME":"van Vliet","FIRST_NAME":"Stephan","ADDRESS":"300 North Duke Street, Durham, North Carolina, 27701, USA","EMAIL":"stephan.vanvliet@duke.edu","PHONE":"12177785001","FUNDING_SOURCE":"No funding was received for this work."},

"STUDY":{"STUDY_TITLE":"A metabolomics comparison of plant-based meat and grass-fed meat indicates large nutritional differences despite comparable nutrition facts labels","STUDY_SUMMARY":"A new generation of plant-based meat alternatives—formulated to mimic the taste and nutritional composition of red meat—have attracted considerable consumer interest, research attention, and media coverage. This has raised questions of whether plant-based meat alternatives represent proper nutritional replacements to animal meat. Given that food sources have considerable complexity and contain a wide variety of nutrients (e.g., phenols, anti-oxidants, peptides, amino acids, fatty acids, and other carboxylic acids), the majority of which do not appear on nutrition labels, it is important to explore expanded nutrient profiles when determining whether beef and plant-based meat alternatives are nutritionally interchangeable. Important nutritional differences may exist between beef and novel plant-based alternatives, given their materials origin; however, this has not been thoroughly assessed. Given the scientific and commercial interest in plant-based meat alternatives, the goal of our study was to use untargeted metabolomics to provide an in-depth comparison of the metabolite profiles of grass-fed ground beef and a popular plant-based meat alternative.","INSTITUTE":"Duke University","LAST_NAME":"van Vliet","FIRST_NAME":"Stephan","ADDRESS":"300 N Duke Street","EMAIL":"stephan.vanvliet@duke.edu","PHONE":"2177785001"},

"SUBJECT":{"SUBJECT_TYPE":"Food item"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"GB-1",
"Factors":{"Treatment":"Ground Beef"},
"Additional sample data":{"RAW_FILE_NAME":"GB-01.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"GB-2",
"Factors":{"Treatment":"Ground Beef"},
"Additional sample data":{"RAW_FILE_NAME":"GB-02.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"GB-3",
"Factors":{"Treatment":"Ground Beef"},
"Additional sample data":{"RAW_FILE_NAME":"GB-03.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"GB-4",
"Factors":{"Treatment":"Ground Beef"},
"Additional sample data":{"RAW_FILE_NAME":"GB-04.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"GB-5",
"Factors":{"Treatment":"Ground Beef"},
"Additional sample data":{"RAW_FILE_NAME":"GB-05.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"GB-6",
"Factors":{"Treatment":"Ground Beef"},
"Additional sample data":{"RAW_FILE_NAME":"GB-06.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"GB-7",
"Factors":{"Treatment":"Ground Beef"},
"Additional sample data":{"RAW_FILE_NAME":"GB-07.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"GB-8",
"Factors":{"Treatment":"Ground Beef"},
"Additional sample data":{"RAW_FILE_NAME":"GB-08.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"GB-9",
"Factors":{"Treatment":"Ground Beef"},
"Additional sample data":{"RAW_FILE_NAME":"GB-09.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"GB-10",
"Factors":{"Treatment":"Ground Beef"},
"Additional sample data":{"RAW_FILE_NAME":"GB-10.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"GB-11",
"Factors":{"Treatment":"Ground Beef"},
"Additional sample data":{"RAW_FILE_NAME":"GB-11.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"GB-12",
"Factors":{"Treatment":"Ground Beef"},
"Additional sample data":{"RAW_FILE_NAME":"GB-12.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"GB-13",
"Factors":{"Treatment":"Ground Beef"},
"Additional sample data":{"RAW_FILE_NAME":"GB-13.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"GB-14",
"Factors":{"Treatment":"Ground Beef"},
"Additional sample data":{"RAW_FILE_NAME":"GB-14.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"GB-15",
"Factors":{"Treatment":"Ground Beef"},
"Additional sample data":{"RAW_FILE_NAME":"GB-15.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"GB-16",
"Factors":{"Treatment":"Ground Beef"},
"Additional sample data":{"RAW_FILE_NAME":"GB-16.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"GB-17",
"Factors":{"Treatment":"Ground Beef"},
"Additional sample data":{"RAW_FILE_NAME":"GB-17.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"GB-18",
"Factors":{"Treatment":"Ground Beef"},
"Additional sample data":{"RAW_FILE_NAME":"GB-18.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"PB-1",
"Factors":{"Treatment":"Plant-based meat alternative"},
"Additional sample data":{"RAW_FILE_NAME":"IB-01.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"PB-2",
"Factors":{"Treatment":"Plant-based meat alternative"},
"Additional sample data":{"RAW_FILE_NAME":"IB-02.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"PB-3",
"Factors":{"Treatment":"Plant-based meat alternative"},
"Additional sample data":{"RAW_FILE_NAME":"IB-03.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"PB-4",
"Factors":{"Treatment":"Plant-based meat alternative"},
"Additional sample data":{"RAW_FILE_NAME":"IB-04.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"PB-5",
"Factors":{"Treatment":"Plant-based meat alternative"},
"Additional sample data":{"RAW_FILE_NAME":"IB-05.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"PB-6",
"Factors":{"Treatment":"Plant-based meat alternative"},
"Additional sample data":{"RAW_FILE_NAME":"IB-06.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"PB-7",
"Factors":{"Treatment":"Plant-based meat alternative"},
"Additional sample data":{"RAW_FILE_NAME":"IB-07.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"PB-8",
"Factors":{"Treatment":"Plant-based meat alternative"},
"Additional sample data":{"RAW_FILE_NAME":"IB-08.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"PB-9",
"Factors":{"Treatment":"Plant-based meat alternative"},
"Additional sample data":{"RAW_FILE_NAME":"IB-09.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"PB-10",
"Factors":{"Treatment":"Plant-based meat alternative"},
"Additional sample data":{"RAW_FILE_NAME":"IB-10.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"PB-11",
"Factors":{"Treatment":"Plant-based meat alternative"},
"Additional sample data":{"RAW_FILE_NAME":"IB-11.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"PB-12",
"Factors":{"Treatment":"Plant-based meat alternative"},
"Additional sample data":{"RAW_FILE_NAME":"IB-12.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"PB-13",
"Factors":{"Treatment":"Plant-based meat alternative"},
"Additional sample data":{"RAW_FILE_NAME":"IB-13.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"PB-14",
"Factors":{"Treatment":"Plant-based meat alternative"},
"Additional sample data":{"RAW_FILE_NAME":"IB-14.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"PB-15",
"Factors":{"Treatment":"Plant-based meat alternative"},
"Additional sample data":{"RAW_FILE_NAME":"IB-15.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"PB-16",
"Factors":{"Treatment":"Plant-based meat alternative"},
"Additional sample data":{"RAW_FILE_NAME":"IB-16.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"PB-17",
"Factors":{"Treatment":"Plant-based meat alternative"},
"Additional sample data":{"RAW_FILE_NAME":"IB-17.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"PB-18",
"Factors":{"Treatment":"Plant-based meat alternative"},
"Additional sample data":{"RAW_FILE_NAME":"IB-18.CDF"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Samples were homogenized, methoximated and trimethylsilylated, and untargeted metabolomic analysis was conducted via gas chromatography/electron-ionization mass spectrometry (GC/EI-MS).","COLLECTION_PROTOCOL_FILENAME":"protocol.docx","SAMPLE_TYPE":"new"},

"TREATMENT":{"TREATMENT_SUMMARY":"A novel plant-based meat alternative (n=18) and grass-fed ground beef (n=18) were matched for serving size (113 grams) and fat content (14 grams). Untargeted metabolomics was performed via gas chromatography–mass spectrometry (GC–MS) with an electron ionization (EI) by extracting ~50 mg of sample from individually cooked patties."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"One-gram microcore samples were obtained from the middle of each patty using a bioptome device, immediately frozen in liquid nitrogen, and stored at -80 degrees °C until metabolomics analysis. Microcore samples the plant-based meat replacement and bovine skeletal muscle (i.e., beef) were powdered under liquid N2 and homogenized in 50% aqueous acetonitrile containing 0.3% formic acid (50 mg wet weight sample per ml homogenate) using a Qiagen Retsch Tissue Lyser II set to a frequency of 30 oscillations/sec for a total of 2 min with one 5 mm glass ball (GlenMills, Inc, #7200-005000TM) per tube. Proteins in sample homogenates were subsequently “crash precipitated with 750 µl dry methanol and centrifuged at 13.500 x g rcf for 5 minutes (Vial CentrifugeTM, MicroSolv, catalog C2417) and spiked with D27-deuterated myristic acid (D27-C14:0) (Sigma 366889, 6.25 mg/liter) for retention-time locking (described below). Methanolic extracts were dried in a Savant SPD111V SpeedVac Concentrator (Thermo Scientific, Asheville, NC). 25 µl methoxyamine hydrochloride (18 mg/ml in dry pyridine: Fisher Scientific, catalog number T324-50) was then added to each sample and incubated at 50 °C for 30 minutes for methoximation of certain reactive carbonyl groups. Finally, metabolites were rendered volatile by replacement of easily exchangeable protons with trimethylsilyl (TMS) groups using N-methyl-N-(trimethylsilyl) trifluoroacetamide (MSTFA; 75 µl per sample Cerilliant M-132, Sigma, St. Louis, MO) at 50 ºC for 30 minutes. Biological comparators (beef vs. plant-meat based alternative) were run in direct succession (e.g., the order A-B-A-B) on a 7890B GC / 5977B single-quadrupole, Inert MS (Agilent Technologies, Santa Clara, CA). Prior to each daily run (2 total), the starting inlet pressure was empirically adjusted such that the retention time of the TMS-D27-C14:0 standard is set at ~16.727 minutes. Radical cations generated with conventional electron ionization via a tungsten-rhenium filament set to an energy of 70 eV were scanned broadly from 600 to 50 m/z in the detector throughout the run"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"GC","INSTRUMENT_NAME":"Agilent 7890B","COLUMN_NAME":"Agilent DB5-MS (15m x 0.25mm, 0.25um)","COLUMN_TEMPERATURE":"325","INTERNAL_STANDARD":"TMS-D27-C14:0"},

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

"MS":{"INSTRUMENT_NAME":"Agilent 5977","INSTRUMENT_TYPE":"Single quadrupole","MS_TYPE":"EI","ION_MODE":"NEGATIVE","MS_COMMENTS":"Raw data from Agilent's MassHunter software environment were imported into the freeware, Automatic Mass Spectral Deconvolution and Identification Software or AMDIS (version 2.73)—7-9; courtesy of NIST at http://chemdata.nist.gov/mass-spc/amdis/). Peaks were not normalized, with all samples run in a single batch sequence, for which we have found normalization of peak intensities to not be necessary. Deconvoluted spectra were annotated as metabolites using an orthogonal approach that incorporates both retention time (RT) from GC and the fragmentation pattern observed in EI-MS. Peak annotation was based primarily on our own RT-locked spectral library of metabolites (2059 spectra from 1174 unique compounds at the time of analysis; January 2020). Our library is built upon the Fiehn GC/MS Metabolomics RTL Library (a gift from Agilent, their part number G1676-90000; Kind et al. 2009 3. Additional spectra have been gleaned from running pure reagent standards in our lab, from the Golm Metabolome Library10 http://csbdb.mpimp-golm.mpg.de/csbdb/gmd/gmd.html), and from the Wiley 10th-NIST 2014 commercial library (Agilent G1730-64000). Peak alignment and chemometrics of log-base-two-transformed areas of deconvoluted peaks were performed with our own custom macros, written in our lab in Visual Basic (version 6.0) for use in the Excel (Microsoft Office Professional Plus 2019) software environment (both from Microsoft, Redmond, WA)"},

"MS_METABOLITE_DATA":{
"Units":"Log-transformed deconvoluted spectra",

"Data":[{"Metabolite":"Arabino-1,4-lactone","GB-1":"","GB-2":"","GB-3":"","GB-4":"","GB-5":"","GB-6":"","GB-7":"","GB-8":"","GB-9":"","GB-10":"","GB-11":"","GB-12":"","GB-13":"","GB-14":"","GB-15":"","GB-16":"","GB-17":"","GB-18":"","PB-1":"18.10","PB-2":"16.40","PB-3":"16.70","PB-4":"15.70","PB-5":"","PB-6":"16.60","PB-7":"16.00","PB-8":"","PB-9":"17.50","PB-10":"18.10","PB-11":"15.40","PB-12":"15.10","PB-13":"","PB-14":"17.20","PB-15":"17.10","PB-16":"15.20","PB-17":"17.40","PB-18":""},{"Metabolite":"Glycylhenylalanine (Gly-Phe)","GB-1":"","GB-2":"","GB-3":"","GB-4":"","GB-5":"","GB-6":"","GB-7":"","GB-8":"","GB-9":"","GB-10":"","GB-11":"","GB-12":"","GB-13":"","GB-14":"","GB-15":"","GB-16":"","GB-17":"","GB-18":"","PB-1":"14.30","PB-2":"14.60","PB-3":"14.10","PB-4":"14.00","PB-5":"14.00","PB-6":"14.80","PB-7":"13.70","PB-8":"13.50","PB-9":"14.00","PB-10":"14.20","PB-11":"14.30","PB-12":"14.60","PB-13":"14.80","PB-14":"13.90","PB-15":"14.00","PB-16":"15.30","PB-17":"17.80","PB-18":"14.30"},{"Metabolite":"Threonic acid","GB-1":"","GB-2":"","GB-3":"","GB-4":"","GB-5":"","GB-6":"","GB-7":"","GB-8":"","GB-9":"","GB-10":"","GB-11":"","GB-12":"","GB-13":"","GB-14":"","GB-15":"13.50","GB-16":"","GB-17":"","GB-18":"14.10","PB-1":"16.90","PB-2":"16.90","PB-3":"18.80","PB-4":"16.90","PB-5":"17.20","PB-6":"17.40","PB-7":"17.00","PB-8":"16.70","PB-9":"17.10","PB-10":"18.70","PB-11":"16.80","PB-12":"18.70","PB-13":"17.00","PB-14":"17.10","PB-15":"16.60","PB-16":"17.60","PB-17":"17.10","PB-18":""},{"Metabolite":"N-Acetylglutamic acid","GB-1":"","GB-2":"","GB-3":"","GB-4":"","GB-5":"","GB-6":"","GB-7":"","GB-8":"","GB-9":"","GB-10":"","GB-11":"","GB-12":"","GB-13":"","GB-14":"12.80","GB-15":"17.40","GB-16":"","GB-17":"","GB-18":"","PB-1":"17.30","PB-2":"16.70","PB-3":"16.40","PB-4":"16.60","PB-5":"16.40","PB-6":"16.90","PB-7":"15.40","PB-8":"15.70","PB-9":"16.70","PB-10":"17.00","PB-11":"15.80","PB-12":"17.00","PB-13":"17.20","PB-14":"16.70","PB-15":"17.00","PB-16":"17.80","PB-17":"17.90","PB-18":"16.00"},{"Metabolite":"6-Deoxyglucose","GB-1":"","GB-2":"17.80","GB-3":"","GB-4":"","GB-5":"","GB-6":"","GB-7":"","GB-8":"","GB-9":"","GB-10":"16.10","GB-11":"","GB-12":"","GB-13":"","GB-14":"","GB-15":"","GB-16":"","GB-17":"","GB-18":"","PB-1":"16.90","PB-2":"16.30","PB-3":"16.30","PB-4":"15.90","PB-5":"16.90","PB-6":"15.90","PB-7":"15.20","PB-8":"14.90","PB-9":"15.90","PB-10":"16.30","PB-11":"15.60","PB-12":"16.20","PB-13":"15.40","PB-14":"15.30","PB-15":"16.60","PB-16":"16.30","PB-17":"16.80","PB-18":"15.00"},{"Metabolite":"Pentadecanoic acid","GB-1":"18.50","GB-2":"16.90","GB-3":"17.70","GB-4":"17.80","GB-5":"18.20","GB-6":"17.40","GB-7":"17.30","GB-8":"17.60","GB-9":"17.10","GB-10":"18.50","GB-11":"17.30","GB-12":"17.10","GB-13":"17.50","GB-14":"17.30","GB-15":"18.00","GB-16":"18.50","GB-17":"21.10","GB-18":"17.80","PB-1":"14.50","PB-2":"14.70","PB-3":"14.00","PB-4":"14.80","PB-5":"14.50","PB-6":"13.30","PB-7":"14.60","PB-8":"14.40","PB-9":"15.20","PB-10":"15.50","PB-11":"","PB-12":"15.30","PB-13":"16.10","PB-14":"15.60","PB-15":"15.80","PB-16":"16.90","PB-17":"17.10","PB-18":"15.10"},{"Metabolite":"N-Methylalanine","GB-1":"13.60","GB-2":"15.70","GB-3":"16.00","GB-4":"15.90","GB-5":"15.10","GB-6":"15.40","GB-7":"15.80","GB-8":"15.30","GB-9":"16.70","GB-10":"15.70","GB-11":"15.40","GB-12":"15.10","GB-13":"16.70","GB-14":"16.30","GB-15":"16.60","GB-16":"15.60","GB-17":"19.10","GB-18":"15.20","PB-1":"18.00","PB-2":"18.20","PB-3":"17.80","PB-4":"18.00","PB-5":"18.00","PB-6":"18.20","PB-7":"17.70","PB-8":"17.40","PB-9":"17.70","PB-10":"17.90","PB-11":"17.80","PB-12":"18.20","PB-13":"17.50","PB-14":"18.00","PB-15":"18.20","PB-16":"17.50","PB-17":"17.70","PB-18":"17.40"},{"Metabolite":"alpha-Tocopherol","GB-1":"16.30","GB-2":"15.20","GB-3":"13.10","GB-4":"13.00","GB-5":"12.40","GB-6":"","GB-7":"","GB-8":"12.10","GB-9":"","GB-10":"14.40","GB-11":"","GB-12":"17.80","GB-13":"14.30","GB-14":"15.40","GB-15":"13.90","GB-16":"14.70","GB-17":"16.90","GB-18":"14.00","PB-1":"18.70","PB-2":"18.60","PB-3":"20.70","PB-4":"20.20","PB-5":"20.70","PB-6":"20.70","PB-7":"20.30","PB-8":"19.40","PB-9":"19.40","PB-10":"20.10","PB-11":"19.90","PB-12":"19.40","PB-13":"20.50","PB-14":"20.50","PB-15":"20.70","PB-16":"21.00","PB-17":"21.50","PB-18":"19.40"},{"Metabolite":"Phenylacetic 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#":"15673-79-7","RT (min)":"19.41","CHEMRICH Class":"Saccharides","InChiKeys":"ALQNUOMIEBHXQG-CRCLSJGQSA-L","Pubchem ID":"23615346","SMILES":"C(C=O)C(C(COP(=O)([O-])[O-])O)O"},{"Metabolite":"2,3-Dihydroxypyridine","CAS #":"16867-04-2","RT (min)":"10.46","CHEMRICH Class":"Pyridines","InChiKeys":"GGOZGYRTNQBSSA-UHFFFAOYSA-N","Pubchem ID":"28115","SMILES":"C1=CNC(=O)C(=C1)O"},{"Metabolite":"Dilaurin","CAS #":"17598-94-6","RT (min)":"27.45","CHEMRICH Class":"Saturated fatty acids","InChiKeys":"OQQOAWVKVDAJOI-UHFFFAOYSA-N","Pubchem ID":"33979","SMILES":"CCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCC"},{"Metabolite":"Raffinose or similar trisaccharide","CAS #":"17629-30-0","RT (min)":"29.16","CHEMRICH Class":"Saccharides","InChiKeys":"BITMAWRCWSHCRW-XRZHKTLCSA-N","Pubchem ID":"46223008","SMILES":"C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O.O.O.O.O.O"},{"Metabolite":"Loganin or similar glycoside","CAS #":"18524-94-2","RT (min)":"25.86","CHEMRICH 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acids","InChiKeys":"FATBGEAMYMYZAF-KTKRTIGZSA-N","Pubchem ID":"5283387","SMILES":"CCCCCCCCC=C/CCCCCCCC(N)=O"},{"Metabolite":"Methionine sulfoxide","CAS #":"3226-65-1","RT (min)":"17.00","CHEMRICH Class":"Amino acids","InChiKeys":"QEFRNWWLZKMPFJ-UHFFFAOYSA-N","Pubchem ID":"25244659","SMILES":"CS(=O)CCC(C(=O)[O-])[NH3+]"},{"Metabolite":"Decanoic Acid","CAS #":"334-48-5","RT (min)":"12.39","CHEMRICH Class":"Saturated fatty acids","InChiKeys":"GHVNFZFCNZKVNT-UHFFFAOYSA-N","Pubchem ID":"2969","SMILES":"CCCCCCCCCC(O)=O"},{"Metabolite":"2-Methylserine","CAS #":"3398-40-1","RT (min)":"9.18","CHEMRICH Class":"Amino acids","InChiKeys":"CDUUKBXTEOFITR-UHFFFAOYSA-N","Pubchem ID":"94309","SMILES":"CC(CO)(C(=O)O)N"},{"Metabolite":"Glucosamine","CAS #":"3416-24-8","RT (min)":"17.90","CHEMRICH Class":"Hexoamines","InChiKeys":"MSWZFWKMSRAUBD-IVMDWMLBSA-N","Pubchem ID":"439213","SMILES":"N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O"},{"Metabolite":"Glycerol-1-phosphate","CAS #":"34363-28-5","RT (min)":"15.92","CHEMRICH Class":"Glycerophosphates","InChiKeys":"WYHXKNIXHCIVHR-UHFFFAOYSA-L","Pubchem ID":"43835013","SMILES":"C(C(COP(=O)([O-])[O-])O)O.O.O.O.O.O.O.[Na+].[Na+]"},{"Metabolite":"Galactinol or similar disaccharide","CAS #":"3687-64-7","RT (min)":"26.10","CHEMRICH Class":"Saccharides","InChiKeys":"VCWMRQDBPZKXKG-ZNVDUFQESA-N","Pubchem ID":"11727586","SMILES":"C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC2[C@H]([C@H](C([C@H]([C@@H]2O)O)O)O)O)O)O)O)O"},{"Metabolite":"Citrulline","CAS #":"372-75-8","RT (min)":"16.64","CHEMRICH Class":"Amino acids","InChiKeys":"RHGKLRLOHDJJDR-BYPYZUCNSA-N","Pubchem ID":"9750","SMILES":"N[C@@H](CCCNC(N)=O)C(O)=O"},{"Metabolite":"Palmitoleic acid","CAS #":"373-49-9","RT (min)":"18.71","CHEMRICH Class":"Unsaturated fatty acids","InChiKeys":"SECPZKHBENQXJG-FPLPWBNLSA-N","Pubchem ID":"445638","SMILES":"CCCCCC/C=CCCCCCCCC(=O)O"},{"Metabolite":"Butane-1,2,3-triol","CAS #":"4435-50-1","RT (min)":"10.09","CHEMRICH Class":"Sugar alcohols","InChiKeys":"YAXKTBLXMTYWDQ-UHFFFAOYSA-N","Pubchem ID":"20497","SMILES":"CC(C(CO)O)O"},{"Metabolite":"Leucine/isoleucine","CAS #":"443-79-8","RT (min)":"10.16","CHEMRICH Class":"Amino acids","InChiKeys":"AGPKZVBTJJNPAG-WHFBIAKZSA-N","Pubchem ID":"6306","SMILES":"CC[C@H](C)[C@@H](C(=O)O)N"},{"Metabolite":"Cadaverine","CAS #":"462-94-2","RT (min)":"16.81","CHEMRICH Class":"Amines","InChiKeys":"VHRGRCVQAFMJIZ-UHFFFAOYSA-N","Pubchem ID":"273","SMILES":"C(CCN)CCN"},{"Metabolite":"Glyceric acid","CAS #":"473-81-4","RT (min)":"10.64","CHEMRICH Class":"Sugar acids","InChiKeys":"RBNPOMFGQQGHHO-UHFFFAOYSA-N","Pubchem ID":"752","SMILES":"C(C(C(=O)O)O)O"},{"Metabolite":"Campesterol","CAS #":"474-62-4","RT (min)":"28.33","CHEMRICH Class":"Phytosterols","InChiKeys":"SGNBVLSWZMBQTH-PODYLUTMSA-N","Pubchem ID":"173183","SMILES":"CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C"},{"Metabolite":"Pinitol or similar methoxyinositol","CAS #":"484-68-4","RT (min)":"16.69","CHEMRICH Class":"Sugar alcohols","InChiKeys":"DSCFFEYYQKSRSV-FEPQRWDDSA-N","Pubchem ID":"164619","SMILES":"COC1[C@@H]([C@H](C([C@@H]([C@@H]1O)O)O)O)O"},{"Metabolite":"2-Hydroxy-3-methylvaleric acid (2-Hyd-3-met-val-ac)","CAS #":"488-15-3","RT (min)":"9.34","CHEMRICH Class":"Pentanoic acids","InChiKeys":"NQPDZGIKBAWPEJ-UHFFFAOYSA-N","Pubchem ID":"7991","SMILES":"CCCCC(=O)O"},{"Metabolite":"Pentonic acids","CAS #":"488-30-2","RT (min)":"16.00","CHEMRICH Class":"Dicarboxylic acids","InChiKeys":"QXKAIJAYHKCRRA-JJYYJPOSSA-N","Pubchem ID":"122045","SMILES":"C([C@H]([C@H]([C@@H](C(=O)O)O)O)O)O"},{"Metabolite":"Pentitols","CAS #":"488-82-4","RT (min)":"15.50","CHEMRICH Class":"Sugar alcohols","InChiKeys":"HEBKCHPVOIAQTA-QWWZWVQMSA-N","Pubchem ID":"94154","SMILES":"C([C@H](C([C@@H](CO)O)O)O)O"},{"Metabolite":"Ketopentose","CAS #":"488-84-6","RT (min)":"14.98","CHEMRICH Class":"Pentoses","InChiKeys":"ZAQJHHRNXZUBTE-NQXXGFSBSA-N","Pubchem 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acids","InChiKeys":"KEMQGTRYUADPNZ-UHFFFAOYSA-N","Pubchem ID":"10465","SMILES":"CCCCCCCCCCCCCCCCC(O)=O"},{"Metabolite":"Arachidonic acid","CAS #":"506-32-1","RT (min)":"21.81","CHEMRICH Class":"Polyunsaturated fatty acids","InChiKeys":"YZXBAPSDXZZRGB-DOFZRALJSA-N","Pubchem ID":"444899","SMILES":"CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)O"},{"Metabolite":"Serotonin","CAS #":"50-67-9","RT (min)":"23.00","CHEMRICH Class":"Biogenic monoamines","InChiKeys":"QZAYGJVTTNCVMB-UHFFFAOYSA-N","Pubchem ID":"5202","SMILES":"C1=CC2=C(C=C1O)C(=CN2)CCN"},{"Metabolite":"Ascorbate, vitamin C","CAS #":"50-81-7","RT (min)":"17.89","CHEMRICH Class":"Vitamins","InChiKeys":"CIWBSHSKHKDKBQ-JLAZNSOCSA-N","Pubchem ID":"54670067","SMILES":"C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O"},{"Metabolite":"Glucose and similar aldohexoses","CAS #":"50-99-7","RT (min)":"17.58","CHEMRICH Class":"Saccharides","InChiKeys":"WQZGKKKJIJFFOK-GASJEMHNSA-N","Pubchem 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ID":"92729","SMILES":"CC1=C(C=C2CC[C@@](OC2=C1C)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O"},{"Metabolite":"N-Acetylglycine","CAS #":"543-24-8","RT (min)":"15.05","CHEMRICH Class":"Dipeptides","InChiKeys":"OKJIRPAQVSHGFK-UHFFFAOYSA-N","Pubchem ID":"10972","SMILES":"CC(=O)NCC(O)=O"},{"Metabolite":"Myristic acid","CAS #":"544-63-8","RT (min)":"16.93","CHEMRICH Class":"Saturated fatty acids","InChiKeys":"TUNFSRHWOTWDNC-UHFFFAOYSA-N","Pubchem ID":"11005","SMILES":"CCCCCCCCCCCCCC(O)=O"},{"Metabolite":"3-Hydroxyanthranilic acid (3-Hydroxy-Ant-Ac)","CAS #":"548-93-6","RT (min)":"17.08","CHEMRICH Class":"Phenols","InChiKeys":"WJXSWCUQABXPFS-UHFFFAOYSA-N","Pubchem ID":"86","SMILES":"NC1=C(O)C=CC=C1C(O)=O"},{"Metabolite":"3,4-Dihydroxybutanoic acid (3,4-diOH-But)","CAS #":"55191-53-2","RT (min)":"12.01","CHEMRICH Class":"Hydroxybuyrates","InChiKeys":"DZAIOXUZHHTJKN-VKHMYHEASA-N","Pubchem ID":"10920498","SMILES":"C([C@@H](CO)O)C(=O)O"},{"Metabolite":"gamma-Aminobutyric Acid","CAS #":"56-12-2","RT (min)":"13.29","CHEMRICH Class":"Amino acids","InChiKeys":"BTCSSZJGUNDROE-UHFFFAOYSA-N","Pubchem ID":"119","SMILES":"NCCCC(O)=O"},{"Metabolite":"Glycine","CAS #":"56-40-6","RT (min)":"10.35","CHEMRICH Class":"Amino acids","InChiKeys":"DHMQDGOQFOQNFH-UHFFFAOYSA-N","Pubchem ID":"750","SMILES":"C(C(=O)O)N"},{"Metabolite":"Alanine","CAS #":"56-41-7","RT (min)":"7.38","CHEMRICH Class":"Amino acids","InChiKeys":"QNAYBMKLOCPYGJ-REOHCLBHSA-N","Pubchem ID":"5950","SMILES":"C[C@@H](C(=O)O)N"},{"Metabolite":"Serine","CAS #":"56-45-1","RT (min)":"11.06","CHEMRICH Class":"Amino acids","InChiKeys":"MTCFGRXMJLQNBG-REOHCLBHSA-N","Pubchem ID":"5951","SMILES":"C([C@@H](C(=O)O)N)O"},{"Metabolite":"2-Hydroxybutyric acid","CAS #":"565-70-8","RT (min)":"7.72","CHEMRICH Class":"Hydroxybuyrates","InChiKeys":"AFENDNXGAFYKQO-VKHMYHEASA-N","Pubchem ID":"440864","SMILES":"CC[C@H](O)C(O)=O"},{"Metabolite":"Glucose-6-phosphate","CAS #":"56-73-5","RT (min)":"21.31","CHEMRICH 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}

}