{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST003623","ANALYSIS_ID":"AN005953","PROJECT_ID":"PR002208","VERSION":"1","CREATED_ON":"December 12, 2024, 6:30 pm"},

"PROJECT":{"PROJECT_TITLE":"NRF2 supports non-small cell lung cancer growth independently of CBP/p300-enhanced glutathione synthesis","PROJECT_TYPE":"MS quantitative analysis","PROJECT_SUMMARY":"Nuclear factor erythroid 2-related factor 2 (NRF2) is a stress responsive transcription factor that is mutationally activated in a subset (~25%) of clinically-aggressive non-small cell lung cancers (NSCLC). Mechanistic insight into drivers of the NRF2 dependency remains poorly understood. Here, we defined a novel NRF2 target gene set linked to NRF2-dependency in cancer cell lines, and observed that a significant portion of these genes is devoid of promoter-proximal NRF2. Using integrated genomic analyses, we characterized extensive NRF2-dependent enhancer RNA (eRNA) synthesis and NRF2-mediated H3K27ac deposition at proximal and distal enhancer regions regulating these genes. While CBP/p300 is a well-validated direct interaction partner of NRF2 with prominent functions at enhancers, we report that this interaction is not required for NRF2-dependent NSCLC cell growth, indicating that NRF2 can sustain sufficient transcriptional activity in the absence of CBP/p300 coactivation. Broad metabolic profiling established a primary role for CBP/p300 in NRF2-dependent accumulation of glutathione and glutathione-related metabolites. While redox homeostasis via enhanced glutathione production is commonly associated with the normal physiological role of NRF2, collectively our results suggest that NRF2-dependent cancer cell growth does not require this enhanced glutathione production.","INSTITUTE":"Genentech Inc.","LAST_NAME":"Wang","FIRST_NAME":"Mike Lingjue","ADDRESS":"1 DNA Way, South San Francisco, CA 94404","EMAIL":"wang.mike@gene.com","PHONE":"650-245-7991","CONTRIBUTORS":"Ryan J. Conrad, James A. Mondo, Mike Lingjue Wang, Peter S. Liu, Zijuan Lai, Feroza K Choudhury, Qingling Li, Weng Ruh Wong, James Lee, Frances Shanahan, Eva Lin, Scott Martin, Joachim Rudolph, John G. Moffat, Dewakar Sangaraju, Wendy Sandoval, Timothy Sterne-Weiler, Scott A. Foster"},

"STUDY":{"STUDY_TITLE":"NRF2 supports non-small cell lung cancer growth independently of CBP/p300-enhanced glutathione synthesis: Global metabolomics analysis on A549 cells at different NRF2 status (Part 1 of 3)","STUDY_TYPE":"Untargeted Metabolomics","STUDY_SUMMARY":"This study aims at discovering metabolic changes in A549 cancer cells in the presence and absence of NRF2, and a mutant NRF2 genotypes. Metabolites were extracted from cell pellets by using an LLE method with Methanol/Chloroform/water. The aqueous layer was analyzed by HILIC-HRMS. An in-house RT library was used to identify metabolites. Statistical analyses was performed to identify statistically significant changes in the metabolism. 35 metabolites presented differential abundance between NRF2 knockdown and wildtype conditions. In particular, GSH and several glutamate dipeptides were significantly depleted upon NRF2 knockdown, in line with the prevailing role of NRF2 in controlling GSH biosynthesis. Disruption of additional metabolites involved in the PPP (sedoheptulose-7-phosphate, S7P), nucleotide (CMP, IMP) and amino acid (kynurenine, homocitrulline) metabolism were also observed upon NRF2 knockdown.","INSTITUTE":"Genentech Inc.","LAST_NAME":"Wang","FIRST_NAME":"Mike","ADDRESS":"1 DNA Way, South San Francisco, CA 94080, USA","EMAIL":"wang.mike@gene.com","PHONE":"6502457991"},

"SUBJECT":{"SUBJECT_TYPE":"Cultured cells","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606","CELL_STRAIN_DETAILS":"A549","SPECIES_GROUP":"Mammals"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"Sample01",
"Factors":{"Sample source":"A549 human lung epithelial cells","Genotype":"shNRF2-Luciferase","Treatment":"Dox-","Sample Label":"luc-1"},
"Additional sample data":{"Cell count (1E6)":"27.2","RAW_FILE_NAME(Raw data)":"20211026_NRF2_HILIC_Sample_01.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"Sample02",
"Factors":{"Sample source":"A549 human lung epithelial cells","Genotype":"shNRF2-Luciferase","Treatment":"Dox-","Sample Label":"luc-2"},
"Additional sample data":{"Cell count (1E6)":"31.1","RAW_FILE_NAME(Raw data)":"20211026_NRF2_HILIC_Sample_02.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"Sample03",
"Factors":{"Sample source":"A549 human lung epithelial cells","Genotype":"shNRF2-Luciferase","Treatment":"Dox-","Sample Label":"luc-3"},
"Additional sample data":{"Cell count (1E6)":"27.5","RAW_FILE_NAME(Raw data)":"20211026_NRF2_HILIC_Sample_03.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"Sample04",
"Factors":{"Sample source":"A549 human lung epithelial cells","Genotype":"shNRF2-Luciferase","Treatment":"Dox-","Sample Label":"luc-4"},
"Additional sample data":{"Cell count (1E6)":"28.2","RAW_FILE_NAME(Raw data)":"20211026_NRF2_HILIC_Sample_04.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"Sample05",
"Factors":{"Sample source":"A549 human lung epithelial cells","Genotype":"shNRF2-Ful length NRF2","Treatment":"Dox-","Sample Label":"FL-1"},
"Additional sample data":{"Cell count (1E6)":"24.4","RAW_FILE_NAME(Raw data)":"20211026_NRF2_HILIC_Sample_05.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"Sample06",
"Factors":{"Sample source":"A549 human lung epithelial cells","Genotype":"shNRF2-Ful length NRF2","Treatment":"Dox-","Sample Label":"FL-2"},
"Additional sample data":{"Cell count (1E6)":"25.7","RAW_FILE_NAME(Raw data)":"20211026_NRF2_HILIC_Sample_06.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"Sample07",
"Factors":{"Sample source":"A549 human lung epithelial cells","Genotype":"shNRF2-Ful length NRF2","Treatment":"Dox-","Sample Label":"FL-3"},
"Additional sample data":{"Cell count (1E6)":"24.3","RAW_FILE_NAME(Raw data)":"20211026_NRF2_HILIC_Sample_07.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"Sample08",
"Factors":{"Sample source":"A549 human lung epithelial cells","Genotype":"shNRF2-Ful length NRF2","Treatment":"Dox-","Sample Label":"FL-4"},
"Additional sample data":{"Cell count (1E6)":"26.5","RAW_FILE_NAME(Raw data)":"20211026_NRF2_HILIC_Sample_08.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"Sample09",
"Factors":{"Sample source":"A549 human lung epithelial cells","Genotype":"shNRF2-NRF2 Neh4,5 mut","Treatment":"Dox-","Sample Label":"45-1"},
"Additional sample data":{"Cell count (1E6)":"31.7","RAW_FILE_NAME(Raw data)":"20211026_NRF2_HILIC_Sample_09.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"Sample10",
"Factors":{"Sample source":"A549 human lung epithelial cells","Genotype":"shNRF2-NRF2 Neh4,5 mut","Treatment":"Dox-","Sample Label":"45-2"},
"Additional sample data":{"Cell count (1E6)":"31.6","RAW_FILE_NAME(Raw data)":"20211026_NRF2_HILIC_Sample_10.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"Sample11",
"Factors":{"Sample source":"A549 human lung epithelial cells","Genotype":"shNRF2-NRF2 Neh4,5 mut","Treatment":"Dox-","Sample Label":"45-3"},
"Additional sample data":{"Cell count (1E6)":"27.9","RAW_FILE_NAME(Raw data)":"20211026_NRF2_HILIC_Sample_11.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"Sample12",
"Factors":{"Sample source":"A549 human lung epithelial cells","Genotype":"shNRF2-NRF2 Neh4,5 mut","Treatment":"Dox-","Sample Label":"45-4"},
"Additional sample data":{"Cell count (1E6)":"30.2","RAW_FILE_NAME(Raw data)":"20211026_NRF2_HILIC_Sample_12.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"Sample17",
"Factors":{"Sample source":"A549 human lung epithelial cells","Genotype":"shNRF2-Luciferase","Treatment":"Dox+","Sample Label":"luc+1"},
"Additional sample data":{"Cell count (1E6)":"22","RAW_FILE_NAME(Raw data)":"20211026_NRF2_HILIC_Sample_17.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"Sample18",
"Factors":{"Sample source":"A549 human lung epithelial cells","Genotype":"shNRF2-Luciferase","Treatment":"Dox+","Sample Label":"luc+2"},
"Additional sample data":{"Cell count (1E6)":"23","RAW_FILE_NAME(Raw data)":"20211026_NRF2_HILIC_Sample_18.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"Sample19",
"Factors":{"Sample source":"A549 human lung epithelial cells","Genotype":"shNRF2-Luciferase","Treatment":"Dox+","Sample Label":"luc+3"},
"Additional sample data":{"Cell count (1E6)":"22.8","RAW_FILE_NAME(Raw data)":"20211026_NRF2_HILIC_Sample_19.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"Sample20",
"Factors":{"Sample source":"A549 human lung epithelial cells","Genotype":"shNRF2-Luciferase","Treatment":"Dox+","Sample Label":"luc+4"},
"Additional sample data":{"Cell count (1E6)":"25.1","RAW_FILE_NAME(Raw data)":"20211026_NRF2_HILIC_Sample_20.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"Sample21",
"Factors":{"Sample source":"A549 human lung epithelial cells","Genotype":"shNRF2-Ful length NRF2","Treatment":"Dox+","Sample Label":"FL+1"},
"Additional sample data":{"Cell count (1E6)":"24.4","RAW_FILE_NAME(Raw data)":"20211026_NRF2_HILIC_Sample_21.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"Sample22",
"Factors":{"Sample source":"A549 human lung epithelial cells","Genotype":"shNRF2-Ful length NRF2","Treatment":"Dox+","Sample Label":"FL+2"},
"Additional sample data":{"Cell count (1E6)":"22.6","RAW_FILE_NAME(Raw data)":"20211026_NRF2_HILIC_Sample_22.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"Sample23",
"Factors":{"Sample source":"A549 human lung epithelial cells","Genotype":"shNRF2-Ful length NRF2","Treatment":"Dox+","Sample Label":"FL+3"},
"Additional sample data":{"Cell count (1E6)":"19.7","RAW_FILE_NAME(Raw data)":"20211026_NRF2_HILIC_Sample_23.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"Sample24",
"Factors":{"Sample source":"A549 human lung epithelial cells","Genotype":"shNRF2-Ful length NRF2","Treatment":"Dox+","Sample Label":"FL+4"},
"Additional sample data":{"Cell count (1E6)":"25.1","RAW_FILE_NAME(Raw data)":"20211026_NRF2_HILIC_Sample_24.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"Sample25",
"Factors":{"Sample source":"A549 human lung epithelial cells","Genotype":"shNRF2-NRF2 Neh4,5 mut","Treatment":"Dox+","Sample Label":"45+1"},
"Additional sample data":{"Cell count (1E6)":"31.1","RAW_FILE_NAME(Raw data)":"20211026_NRF2_HILIC_Sample_25.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"Sample26",
"Factors":{"Sample source":"A549 human lung epithelial cells","Genotype":"shNRF2-NRF2 Neh4,5 mut","Treatment":"Dox+","Sample Label":"45+2"},
"Additional sample data":{"Cell count (1E6)":"28.2","RAW_FILE_NAME(Raw data)":"20211026_NRF2_HILIC_Sample_26.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"Sample27",
"Factors":{"Sample source":"A549 human lung epithelial cells","Genotype":"shNRF2-NRF2 Neh4,5 mut","Treatment":"Dox+","Sample Label":"45+3"},
"Additional sample data":{"Cell count (1E6)":"28","RAW_FILE_NAME(Raw data)":"20211026_NRF2_HILIC_Sample_27.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"Sample28",
"Factors":{"Sample source":"A549 human lung epithelial cells","Genotype":"shNRF2-NRF2 Neh4,5 mut","Treatment":"Dox+","Sample Label":"45+4"},
"Additional sample data":{"Cell count (1E6)":"28.6","RAW_FILE_NAME(Raw data)":"20211026_NRF2_HILIC_Sample_28.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"Sample33",
"Factors":{"Sample source":"A549 human lung epithelial cells","Genotype":"shNRF2-Luciferase","Treatment":"Dox+DMSO","Sample Label":"DMSO+1"},
"Additional sample data":{"Cell count (1E6)":"35.1","RAW_FILE_NAME(Raw data)":"20211026_NRF2_HILIC_Sample_33.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"Sample34",
"Factors":{"Sample source":"A549 human lung epithelial cells","Genotype":"shNRF2-Luciferase","Treatment":"Dox+DMSO","Sample Label":"DMSO+2"},
"Additional sample data":{"Cell count (1E6)":"33.5","RAW_FILE_NAME(Raw data)":"20211026_NRF2_HILIC_Sample_34.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"Sample35",
"Factors":{"Sample source":"A549 human lung epithelial cells","Genotype":"shNRF2-Luciferase","Treatment":"Dox+DMSO","Sample Label":"DMSO+3"},
"Additional sample data":{"Cell count (1E6)":"30.7","RAW_FILE_NAME(Raw data)":"20211026_NRF2_HILIC_Sample_35.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"Sample36",
"Factors":{"Sample source":"A549 human lung epithelial cells","Genotype":"shNRF2-Luciferase","Treatment":"Dox+DMSO","Sample Label":"DMSO+4"},
"Additional sample data":{"Cell count (1E6)":"30.7","RAW_FILE_NAME(Raw data)":"20211026_NRF2_HILIC_Sample_36.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"Sample41",
"Factors":{"Sample source":"A549 human lung epithelial cells","Genotype":"shNRF2-Luciferase","Treatment":"Dox+A485","Sample Label":"A485+1"},
"Additional sample data":{"Cell count (1E6)":"35.4","RAW_FILE_NAME(Raw data)":"20211026_NRF2_HILIC_Sample_41.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"Sample42",
"Factors":{"Sample source":"A549 human lung epithelial cells","Genotype":"shNRF2-Luciferase","Treatment":"Dox+A485","Sample Label":"A485+2"},
"Additional sample data":{"Cell count (1E6)":"32.4","RAW_FILE_NAME(Raw data)":"20211026_NRF2_HILIC_Sample_42.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"Sample43",
"Factors":{"Sample source":"A549 human lung epithelial cells","Genotype":"shNRF2-Luciferase","Treatment":"Dox+A485","Sample Label":"A485+3"},
"Additional sample data":{"Cell count (1E6)":"31.6","RAW_FILE_NAME(Raw data)":"20211026_NRF2_HILIC_Sample_43.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"Sample44",
"Factors":{"Sample source":"A549 human lung epithelial cells","Genotype":"shNRF2-Luciferase","Treatment":"Dox+A485","Sample Label":"A485+4"},
"Additional sample data":{"Cell count (1E6)":"29.4","RAW_FILE_NAME(Raw data)":"20211026_NRF2_HILIC_Sample_44.mzML"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"All cell lines were obtained from the Genentech cell bank (Yu et al, 2015) and grown in RPMI or DMEM supplemented with 10% FBS, 1% glutamine, and 1% penicillin-streptomycin at 37°C, 5% CO2. Cell lines were confirmed via STR profiling and were mycoplasma free. A549 and A549shNRF2-BIND rescue cell lines were generated using the Piggybac system. Donor constructs were co-transfected with transposase (Ding et al, 2005) at a 4:1 ratio using Lipofetamine 3000 (Thermo) according to manufacturer’s protocol. 3-days post-transfection, puromycin selection (1µg/mL) was initiated and was performed for ~2 weeks prior to experimentation. A549shNRF2-BIND rescue cells represent polyclonal pools. Cell viability was measured using CellTiter-Glo® Luminescent Cell Viability Assay (Promega) using the Envision 2103 Plate Reader (Promega). Cell growth curves were generated using the IncuCyte System (Sartorius) according to the manufacturer’s protocol. Curve fits were performed in Prism. Clonogenic assays were performed by washing cells in PBS, staining with 0.5% crystal violet solution (Sigma HT90132) for 5 min, and washing 3x with PBS. Four replicates of 20-30 million A549shNRF2-BIND-luc, WT NRF2 or Neh4/5mut cells were treated with 2.5ng/mL dox for 48h. For A485 testing, cells were treated 1µM A-485 or DMSO for 24h before harvesting. After treatment, cells were trypsinized, washed 3x with ice cold PBS and flash frozen in liquid nitrogen for metabolic quenching.","SAMPLE_TYPE":"Cultured cells"},

"TREATMENT":{"TREATMENT_SUMMARY":"No treatment was administered and this is a study based on genetic variants."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Cells were trypsinized, washed 3x with ice cold PBS and flash frozen in liquid nitrogen for metabolic quenching. All metabolite extraction procedures were kept on ice. Briefly, 350μL of cold methanol containing in-house metabolomics Recovery IS (Stable Isotope Labeled Internal Standards) mixture and 200μL of cold chloroform were added to each sample. Samples were vortexed for 10 seconds, homogenized with beads for 2 minutes, and centrifuged at 4000 RPM for 5 minutes. Next, supernatants were transferred and 200μl cold water was added to perform liquid–liquid phase separation. Samples were mixed and centrifuged again. The top layer aliquots were transferred, dried and reconstituted in 100μl acetonitrile:water (8:2, v/v) containing the in-house metabolomics Global IS (Stable Isotope Labeled Internal Standards) mixture and submitted for metabolomics analysis."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"HILIC","INSTRUMENT_NAME":"Shimadzu Nexera HPLC","COLUMN_NAME":"Waters ACQUITY UPLC BEH Amide (150 x 2.1mm × 1.7μm, 130Å)","SOLVENT_A":"100% water; 10mM ammonium formate; 0.125% formic acid","SOLVENT_B":"95% acetonitrile/5% water; 10mM ammonium formate; 0.125% formic acid","FLOW_GRADIENT":"0-2min, 100% B; 7.7min, 70% B; 9.5min, 40%B; 10.25min, 30%B; 12.75min, 100%B; 16.75min, 100%B;","FLOW_RATE":"0.4 mL/min","COLUMN_TEMPERATURE":"40"},

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

"MS":{"INSTRUMENT_NAME":"Thermo Q Exactive Plus Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"UNSPECIFIED","MS_COMMENTS":"Samples were run in polarity switching mode for both positive and negative acquisitions. The Q Exactive Plus Mass Spectrometer was operated with the following parameters: Sheath gas flow rate, 50 units; Aux gas flow rate, 13 units; Aux gas temperature, 425 °C; Capillary temperature, 263°C; Spray voltage, 3500V for pos and -2500V for neg; Scan mode, Full MS scan with data-dependent MS/MS acquisition. In Full MS scan, scan range is 60-900 m/z; resolution is 70,000; AGC target, 1×e^6; Maximum IT, 200 ms. In ddMS2 scan, top 5 ions are selected with an isolation window of 1.5 m/z; resolution is 17,500; AGC target, 5×e^4; Maximum IT, 20 ms."},

"MS_METABOLITE_DATA":{
"Units":"Ion Count",

"Data":[{"Metabolite":"Glucose/Fructose/Mannose","Sample01":"44031387","Sample02":"53479315","Sample03":"46484686","Sample04":"58574631","Sample05":"57640605","Sample06":"60672724","Sample07":"29781287","Sample08":"30056911","Sample09":"36894381","Sample10":"33720989","Sample11":"43657061","Sample12":"28869306","Sample17":"18545198","Sample18":"27111886","Sample19":"31988833","Sample20":"33043181","Sample21":"16228864","Sample22":"10747087","Sample23":"14713395","Sample24":"13103419","Sample25":"25132685","Sample26":"21783023","Sample27":"35700668","Sample28":"24864968","Sample33":"39163835","Sample34":"35206708","Sample35":"41097839","Sample36":"42095764","Sample41":"40417576","Sample42":"24404406","Sample43":"22657426","Sample44":"26592082"},{"Metabolite":"Glucose 6-phosphate","Sample01":"1739085","Sample02":"1844351","Sample03":"1835353","Sample04":"1789145","Sample05":"1740893","Sample06":"1773397","Sample07":"1719837","Sample08":"1829425","Sample09":"2164712","Sample10":"2020423","Sample11":"1922853","Sample12":"2008270","Sample17":"1739322","Sample18":"1883310","Sample19":"2260474","Sample20":"2119228","Sample21":"1884419","Sample22":"1628580","Sample23":"1851387","Sample24":"1765006","Sample25":"2672681","Sample26":"2027913","Sample27":"2663123","Sample28":"2518082","Sample33":"2763694","Sample34":"2519499","Sample35":"2687239","Sample36":"2725618","Sample41":"3472143","Sample42":"2925999","Sample43":"2370889","Sample44":"3096179"},{"Metabolite":"Fructose 6-phosphate","Sample01":"3503474","Sample02":"3747467","Sample03":"3772339","Sample04":"4195038","Sample05":"3891257","Sample06":"3996503","Sample07":"3908288","Sample08":"4321118","Sample09":"4080507","Sample10":"3881864","Sample11":"4276998","Sample12":"4595452","Sample17":"3958972","Sample18":"3900051","Sample19":"4082523","Sample20":"3909839","Sample21":"4421466","Sample22":"4722536","Sample23":"3526406","Sample24":"3917099","Sample25":"4481399","Sample26":"4044575","Sample27":"4596172","Sample28":"5241304","Sample33":"6612654","Sample34":"6044691","Sample35":"6189052","Sample36":"6189801","Sample41":"9309788","Sample42":"7608536","Sample43":"6797266","Sample44":"8606274"},{"Metabolite":"Fructose 1,6-bisphosphate","Sample01":"381102","Sample02":"425961","Sample03":"385027","Sample04":"498672","Sample05":"263921","Sample06":"248860","Sample07":"422064","Sample08":"519019","Sample09":"274643","Sample10":"184268","Sample11":"290721","Sample12":"366243","Sample17":"261477","Sample18":"308010","Sample19":"377089","Sample20":"402549","Sample21":"956646","Sample22":"1052924","Sample23":"919301","Sample24":"951002","Sample25":"382340","Sample26":"452167","Sample27":"501801","Sample28":"617210","Sample33":"264211","Sample34":"192616","Sample35":"308376","Sample36":"247267","Sample41":"344366","Sample42":"368411","Sample43":"255812","Sample44":"579156"},{"Metabolite":"Glyceraldehyde 3-phosphate/Dihydroxyacetone phosphate","Sample01":"4106481","Sample02":"3116117","Sample03":"3679895","Sample04":"1262284","Sample05":"5313117","Sample06":"3151304","Sample07":"5044230","Sample08":"1970395","Sample09":"4814238","Sample10":"5533389","Sample11":"3066739","Sample12":"4384678","Sample17":"5127936","Sample18":"6030636","Sample19":"4742645","Sample20":"4889163","Sample21":"7241135","Sample22":"6504306","Sample23":"4310053","Sample24":"4254323","Sample25":"6131703","Sample26":"4740771","Sample27":"5841654","Sample28":"5104425","Sample33":"4275325","Sample34":"7119479","Sample35":"3647125","Sample36":"5209677","Sample41":"5482965","Sample42":"5492524","Sample43":"7120037","Sample44":"5703187"},{"Metabolite":"2-Phosphoglyceric acid/3-Phosphoglyceric acid","Sample01":"4216697","Sample02":"2901860","Sample03":"3100392","Sample04":"3173282","Sample05":"2956795","Sample06":"2840656","Sample07":"2461843","Sample08":"2346023","Sample09":"2730580","Sample10":"2712621","Sample11":"2744456","Sample12":"2482592","Sample17":"2977794","Sample18":"2883582","Sample19":"2637493","Sample20":"3181731","Sample21":"2660253","Sample22":"2656078","Sample23":"2361703","Sample24":"2513167","Sample25":"2561079","Sample26":"2676285","Sample27":"2440894","Sample28":"2521238","Sample33":"3055860","Sample34":"3289410","Sample35":"3288172","Sample36":"2918009","Sample41":"2667664","Sample42":"2627922","Sample43":"2585339","Sample44":"2705448"},{"Metabolite":"Phosphoenolpyruvic 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acids","Main class":"Amino acids and peptides","Sub class":"Amino acids/Ureas"},{"Metabolite":"Aspartic acid","Internal name":"GNE024_Aspartate_Pos","Ion Adduct":"[M+H]+","Formula":"C4H7NO4","Exact mass":"133.0375","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"Glutamine","Internal name":"GNE026_Glutamine_Pos","Ion Adduct":"[M+H]+","Formula":"C5H10N2O3","Exact mass":"146.0691","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"Glutamic acid","Internal name":"GNE027_Glutamate_Pos","Ion Adduct":"[M+H]+","Formula":"C5H9NO4","Exact mass":"147.0532","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"Glycine","Internal name":"GNE028_Glycine_Pos","Ion Adduct":"[M+H]+","Formula":"C2H5NO2","Exact mass":"75.032","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"Histidine","Internal name":"GNE029_Histidine_Pos","Ion Adduct":"[M+H]+","Formula":"C6H9N3O2","Exact mass":"155.0695","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"Isoleucine","Internal name":"GNE030_Isoleucine_Pos","Ion Adduct":"[M+H]+","Formula":"C6H13NO2","Exact mass":"131.0946","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"Leucine","Internal name":"GNE031_Leucine_Pos","Ion Adduct":"[M+H]+","Formula":"C6H13NO2","Exact mass":"131.0946","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"Lysine","Internal name":"GNE032_Lysine_Pos","Ion Adduct":"[M+H]+","Formula":"C6H14N2O2","Exact mass":"146.1055","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"Methionine","Internal name":"GNE033_Methionine_Pos","Ion Adduct":"[M+H]+","Formula":"C5H11NO2S","Exact mass":"149.0511","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"Proline","Internal name":"GNE034_Proline_Pos","Ion Adduct":"[M+H]+","Formula":"C5H9NO2","Exact mass":"115.0633","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"Serine","Internal name":"GNE035_Serine_Pos","Ion Adduct":"[M+H]+","Formula":"C3H7NO3","Exact mass":"105.0426","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"Valine","Internal name":"GNE036_Valine_Pos","Ion Adduct":"[M+H]+","Formula":"C5H11NO2","Exact mass":"117.079","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"Threonine/Homoserine","Internal name":"GNE037_Threonine_Homoserine_Pos","Ion Adduct":"[M+H]+","Formula":"C4H9NO3","Exact mass":"119.0582","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"Tyrosine","Internal name":"GNE038_Tyrosine_Pos","Ion Adduct":"[M+H]+","Formula":"C9H11NO3","Exact mass":"181.0739","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"Tryptophan","Internal name":"GNE040_Tryptophan_Pos","Ion Adduct":"[M+H]+","Formula":"C11H12N2O2","Exact mass":"204.0899","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"Kynurenine","Internal name":"GNE043_Kynurenine_Pos","Ion Adduct":"[M+H]+","Formula":"C10H12N2O3","Exact mass":"208.0848","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"Kynurenic acid","Internal name":"GNE044_Kynurenic acid_Pos","Ion Adduct":"[M+H]+","Formula":"C10H7NO3","Exact mass":"189.0426","Super class":"Alkaloids","Main class":"Anthranilic acid alkaloids","Sub class":"Acridone alkaloids"},{"Metabolite":"Niacinamide","Internal name":"GNE045_Nicotinamide_Pos","Ion Adduct":"[M+H]+","Formula":"C6H6N2O","Exact mass":"122.048","Super class":"Alkaloids","Main class":"Pyridine alkaloids","Sub class":"Nicotinic acid alkaloids"},{"Metabolite":"Phenylalanine","Internal name":"GNE047_Phenylalanine_Pos","Ion Adduct":"[M+H]+","Formula":"C9H11NO2","Exact mass":"165.079","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"Indole","Internal name":"GNE055_Indole_Pos","Ion Adduct":"[M+H]+","Formula":"C8H7N","Exact mass":"117.0578","Super class":"Alkaloids","Main class":"Tryptophan alkaloids","Sub class":"Simple indole alkaloids"},{"Metabolite":"Indole-3-lactic acid","Internal name":"GNE058_Indole-3-lactic acid_Neg","Ion Adduct":"[M-H]-","Formula":"C11H11NO3","Exact mass":"205.0739","Super class":"Alkaloids","Main class":"Tryptophan alkaloids","Sub class":"Indolecarboxylic acids"},{"Metabolite":"Propionic acid/Lactaldehyde","Internal name":"GNE067_Propionate_Lactaldehyde_Neg","Ion Adduct":"[M-H]-","Formula":"C3H6O2","Exact mass":"74.0368","Super class":"Fatty Acyls","Main class":"Fatty acids","Sub class":"Saturated FA"},{"Metabolite":"2-Hydroxybutyric acid/3-Hydroxyisobutyric acid","Internal name":"GNE071_2-Hydroxybutyrate_3-Hydroxyisobutyrate_Neg","Ion Adduct":"[M-H]-","Formula":"C4H8O3","Exact mass":"104.0473","Super class":"Fatty Acyls","Main class":"Fatty acids","Sub class":"Hydroxy FA"},{"Metabolite":"Caproic acid/Isocaproic acid","Internal name":"GNE076_Caproate_Iso-caproate_Neg","Ion Adduct":"[M-H]-","Formula":"C6H12O2","Exact mass":"116.0837","Super class":"Fatty Acyls","Main class":"Fatty acids","Sub class":"Saturated FA/Branched FA"},{"Metabolite":"Glycocholic acid","Internal name":"GNE080_Glycocholic Acid_Neg","Ion Adduct":"[M-H]-","Formula":"C26H43NO6","Exact mass":"465.309","Super class":"Sterol Lipids","Main class":"Bile acids","Sub class":"C24 Bile acids"},{"Metabolite":"Taurodeoxycholic acid/Taurochenodeoxycholic acid","Internal name":"GNE086_Taurodeoxycholic Acid_Taurochenodeoxycholic Acid_Neg","Ion Adduct":"[M-H]-","Formula":"C26H45NO6S","Exact mass":"499.2968","Super class":"Sterol Lipids","Main class":"Bile acids","Sub class":"C24 Bile acids"},{"Metabolite":"Cortol","Internal name":"GNE094_Cortol_Pos","Ion Adduct":"[M+H]+","Formula":"C21H36O5","Exact mass":"368.2563","Super class":"Sterol Lipids","Main class":"Steroids","Sub class":"C21 Steroids"},{"Metabolite":"Cortisol","Internal name":"GNE095_Cortisol_Pos","Ion Adduct":"[M+H]+","Formula":"C21H30O5","Exact mass":"362.2093","Super class":"Sterol Lipids","Main class":"Steroids","Sub class":"C21 Steroids"},{"Metabolite":"Adenine","Internal name":"GNE100_Adenine_Pos","Ion Adduct":"[M+H]+","Formula":"C5H5N5","Exact mass":"135.0545","Super class":"Nucleic acids","Main class":"Purines","Sub class":"Aminopurines"},{"Metabolite":"Uracil","Internal name":"GNE103_Uracil_Neg","Ion Adduct":"[M-H]-","Formula":"C4H4N2O2","Exact mass":"112.0273","Super class":"Nucleic acids","Main class":"Pyrimidines","Sub class":"Other pyrimidines"},{"Metabolite":"Xanthine","Internal name":"GNE105_Xanthine_Neg","Ion Adduct":"[M-H]-","Formula":"C5H4N4O2","Exact mass":"152.0334","Super class":"Nucleic acids","Main class":"Purines","Sub class":"Xanthines"},{"Metabolite":"Adenosine/Deoxyguanosine","Internal name":"GNE107_Adenosine_Deoxyguanosine_Pos","Ion Adduct":"[M+H]+","Formula":"C10H13N5O4","Exact mass":"267.0968","Super class":"Nucleic acids","Main class":"Purines","Sub class":"Purine ribonucleosides"},{"Metabolite":"Uridine","Internal name":"GNE110_Uridine_Neg","Ion Adduct":"[M-H]-","Formula":"C9H12N2O6","Exact mass":"244.0695","Super class":"Nucleic acids","Main class":"Pyrimidines","Sub class":"Pyrimidine ribonucleosides"},{"Metabolite":"Cytidine","Internal name":"GNE112_Cytidine_Pos","Ion Adduct":"[M+H]+","Formula":"C9H13N3O5","Exact mass":"243.0855","Super class":"Nucleic acids","Main class":"Pyrimidines","Sub class":"Pyrimidine ribonucleosides"},{"Metabolite":"Thymidine","Internal name":"GNE113_Thymidine_Pos","Ion Adduct":"[M+H]+","Formula":"C10H14N2O5","Exact mass":"242.0903","Super class":"Nucleic acids","Main class":"Pyrimidines","Sub class":"Pyrimidine deoxyribonucleosides"},{"Metabolite":"Inosine","Internal name":"GNE114_Inosine_Neg","Ion Adduct":"[M-H]-","Formula":"C10H12N4O5","Exact mass":"268.0808","Super class":"Nucleic acids","Main class":"Purines","Sub class":"Purine ribonucleosides"},{"Metabolite":"Xanthosine","Internal name":"GNE115_Xanthosine_Neg","Ion Adduct":"[M-H]-","Formula":"C10H12N4O6","Exact mass":"284.0757","Super class":"Nucleic acids","Main class":"Purines","Sub class":"Purine ribonucleosides"},{"Metabolite":"Deoxyuridine","Internal name":"GNE119_Deoxyuridine_Neg","Ion Adduct":"[M-H]-","Formula":"C9H12N2O5","Exact mass":"228.0746","Super class":"Nucleic acids","Main class":"Pyrimidines","Sub class":"Pyrimidine deoxyribonucleosides"},{"Metabolite":"AMP","Internal name":"GNE121_AMP_Pos","Ion Adduct":"[M+H]+","Formula":"C10H14N5O7P","Exact mass":"347.0631","Super class":"Nucleic acids","Main class":"Purines","Sub class":"Purine rNMP"},{"Metabolite":"GMP","Internal name":"GNE122_GMP_Neg","Ion Adduct":"[M-H]-","Formula":"C10H14N5O8P","Exact mass":"363.058","Super class":"Nucleic acids","Main class":"Purines","Sub class":"Purine rNMP"},{"Metabolite":"UMP","Internal name":"GNE123_UMP_Neg","Ion Adduct":"[M-H]-","Formula":"C9H13N2O9P","Exact mass":"324.0359","Super class":"Nucleic acids","Main class":"Pyrimidines","Sub class":"Pyrimidine rNMP"},{"Metabolite":"CMP","Internal name":"GNE124_CMP_Neg","Ion Adduct":"[M-H]-","Formula":"C9H14N3O8P","Exact mass":"323.0519","Super class":"Nucleic acids","Main class":"Pyrimidines","Sub class":"Pyrimidine rNMP"},{"Metabolite":"IMP","Internal name":"GNE125_IMP_Neg","Ion Adduct":"[M-H]-","Formula":"C10H13N4O8P","Exact mass":"348.0471","Super class":"Nucleic acids","Main class":"Purines","Sub class":"Purine rNMP"},{"Metabolite":"Arabitol","Internal name":"GNE132_Arabitol_Neg","Ion Adduct":"[M-H]-","Formula":"C5H12O5","Exact mass":"152.0685","Super class":"Carbohydrates","Main class":"Monosaccharides","Sub class":"Sugar alcohols"},{"Metabolite":"Sorbitol/Mannitol","Internal name":"GNE133_Glucitol_Mannitol_Neg","Ion Adduct":"[M-H]-","Formula":"C6H14O6","Exact mass":"182.079","Super class":"Carbohydrates","Main class":"Monosaccharides","Sub class":"Sugar alcohols"},{"Metabolite":"Erythrose","Internal name":"GNE134_Erythrose_Neg","Ion Adduct":"[M-H]-","Formula":"C4H8O4","Exact mass":"120.0423","Super class":"Carbohydrates","Main class":"Monosaccharides","Sub class":"Tetroses"},{"Metabolite":"Ribose","Internal name":"GNE137_Ribose_Arabinose_Neg","Ion Adduct":"[M-H]-","Formula":"C5H10O5","Exact mass":"150.0528","Super class":"Carbohydrates","Main class":"Monosaccharides","Sub class":"Pentoses"},{"Metabolite":"Sedoheptulose","Internal name":"GNE138_Sedoheptulose_Neg","Ion Adduct":"[M-H]-","Formula":"C7H14O7","Exact mass":"210.074","Super class":"Carbohydrates","Main class":"Monosaccharides","Sub class":"Monosaccharides"},{"Metabolite":"Fucose 1-phosphate","Internal name":"GNE141_Fucose-1-phosphate_Neg","Ion Adduct":"[M-H]-","Formula":"C6H13O8P","Exact mass":"244.0348","Super class":"Carbohydrates","Main class":"Monosaccharides","Sub class":"Hexose phosphates"},{"Metabolite":"Ribose 5-phosphate","Internal name":"GNE142_Ribose-5-phosphate_Neg","Ion Adduct":"[M-H]-","Formula":"C5H11O8P","Exact mass":"230.0192","Super class":"Carbohydrates","Main class":"Monosaccharides","Sub class":"Pentose phosphates"},{"Metabolite":"Sedoheptulose 7-phosphate","Internal name":"GNE143_Sedoheptulose-7-phosphate_Neg","Ion Adduct":"[M-H]-","Formula":"C7H15O10P","Exact mass":"290.0403","Super class":"Carbohydrates","Main class":"Monosaccharides","Sub class":"Monosaccharide phosphates"},{"Metabolite":"Glucosamine 6-phosphate","Internal name":"GNE146_Glucoasmine-6-phosphate_Neg","Ion Adduct":"[M-H]-","Formula":"C6H14NO8P","Exact mass":"259.0457","Super class":"Carbohydrates","Main class":"Monosaccharides","Sub class":"Amino sugars"},{"Metabolite":"N-Acetyl-glucosamine 6-phosphate","Internal name":"GNE147_N-Acetylglucosamine-6-phosphate_Neg","Ion Adduct":"[M-H]-","Formula":"C8H16NO9P","Exact mass":"301.0563","Super class":"Carbohydrates","Main class":"Monosaccharides","Sub class":"Amino sugars"},{"Metabolite":"GDP-L-fucose","Internal name":"GNE148_GDP-fucose_Pos","Ion Adduct":"[M+H]+","Formula":"C16H25N5O15P2","Exact mass":"589.0822","Super class":"Nucleic acids","Main class":"Purines","Sub class":"Purine rNDP"},{"Metabolite":"GDP-mannose","Internal name":"GNE149_GDP-mannose_Pos","Ion Adduct":"[M+H]+","Formula":"C16H25N5O16P2","Exact mass":"605.0772","Super class":"Nucleic acids","Main class":"Purines","Sub class":"Purine rNDP"},{"Metabolite":"UDP-glucose/UDP-galactose","Internal name":"GNE150_UDP-glucose_UDP-galactose_Pos","Ion Adduct":"[M+H]+","Formula":"C15H24N2O17P2","Exact mass":"566.055","Super class":"Nucleic acids","Main class":"Pyrimidines","Sub class":"Pyrimidine rNDP"},{"Metabolite":"UDP-N-acetylglucosamine","Internal name":"GNE152_UDP-GlcNAc_Neg","Ion Adduct":"[M-H]-","Formula":"C17H27N3O17P2","Exact mass":"607.0816","Super class":"Nucleic acids","Main class":"Pyrimidines","Sub class":"Pyrimidine rNDP"},{"Metabolite":"Urea","Internal name":"GNE153_Urea_Pos","Ion Adduct":"[M+H]+","Formula":"CH4N2O","Exact mass":"60.0324","Super class":"Organic acids","Main class":"Organic carbonic acids","Sub class":"Ureas"},{"Metabolite":"Orotic acid","Internal name":"GNE155_Orotate_Neg","Ion Adduct":"[M-H]-","Formula":"C5H4N2O4","Exact mass":"156.0171","Super class":"Nucleic acids","Main class":"Pyrimidines","Sub class":"Pyrimidine carboxylic acids"},{"Metabolite":"Ornithine","Internal name":"GNE156_Ornithine_Neg","Ion Adduct":"[M-H]-","Formula":"C5H12N2O2","Exact mass":"132.0899","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"Creatine","Internal name":"GNE157_Creatine_Pos","Ion Adduct":"[M+H]+","Formula":"C4H9N3O2","Exact mass":"131.0695","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"Creatinine","Internal name":"GNE158_Creatinine_Neg","Ion Adduct":"[M-H]-","Formula":"C4H7N3O","Exact mass":"113.0589","Super class":"Organoheterocyclic compounds","Main class":"Azoles","Sub class":"Imidazolines"},{"Metabolite":"Citrulline","Internal name":"GNE159_Citrulline_Pos","Ion Adduct":"[M+H]+","Formula":"C6H13N3O3","Exact mass":"175.0957","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"Putrescine","Internal name":"GNE160_Putrescine_Pos","Ion Adduct":"[M+H]+","Formula":"C4H12N2","Exact mass":"88.1","Super class":"Fatty Acyls","Main class":"Fatty amines","Sub class":"Monoalkylamines"},{"Metabolite":"Butylamine","Internal name":"GNE167_Butylamine_Pos","Ion Adduct":"[M+H]+","Formula":"C4H11N","Exact mass":"73.0891","Super class":"Fatty Acyls","Main class":"Fatty amines","Sub class":"Monoalkylamines"},{"Metabolite":"Trimethylamine N-oxide","Internal name":"GNE175_Trimethylamine N-oxide (TMAO)_Pos","Ion Adduct":"[M+H]+","Formula":"C3H9NO","Exact mass":"75.0684","Super class":"Organic nitrogen compounds","Main class":"Amine oxides","Sub class":"Trisubstituted amine oxides"},{"Metabolite":"Dopamine","Internal name":"GNE176_Dopamine_Pos","Ion Adduct":"[M+H]+","Formula":"C8H11NO2","Exact mass":"153.079","Super class":"Alkaloids","Main class":"Tyrosine alkaloids","Sub class":"Phenylethylamines"},{"Metabolite":"Ala-Ala","Internal name":"GNE179_Ala-Ala_Pos","Ion Adduct":"[M+H]+","Formula":"C6H12N2O3","Exact mass":"160.0848","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Dipeptides"},{"Metabolite":"Ala-His","Internal name":"GNE180_Ala-His_Pos","Ion Adduct":"[M+H]+","Formula":"C9H14N4O3","Exact mass":"226.1066","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Dipeptides"},{"Metabolite":"Ala-Pro","Internal name":"GNE181_Ala-Pro_Pos","Ion Adduct":"[M+H]+","Formula":"C8H14N2O3","Exact mass":"186.1004","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Dipeptides"},{"Metabolite":"Ala-Val/N(2)-Acetyllysine","Internal name":"GNE182_Ala-Val_N-Acetyl-L-Lysine_Pos","Ion Adduct":"[M+H]+","Formula":"C8H16N2O3","Exact mass":"188.1161","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Dipeptides"},{"Metabolite":"Arg-Glu","Internal name":"GNE183_Arg-Glu_Pos","Ion Adduct":"[M+H]+","Formula":"C11H21N5O5","Exact mass":"303.1543","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Dipeptides"},{"Metabolite":"Arg-Leu","Internal name":"GNE184_Arg-Leu_Pos","Ion Adduct":"[M+H]+","Formula":"C12H25N5O3","Exact mass":"287.1957","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Dipeptides"},{"Metabolite":"Arg-Pro","Internal name":"GNE185_Arg-Pro_Pos","Ion Adduct":"[M+H]+","Formula":"C11H21N5O3","Exact mass":"271.1644","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Dipeptides"},{"Metabolite":"Asp-Leu/gamma-Glutamylvaline","Internal name":"GNE186_Asp-Leu_Gamma-glutamylvaline_Pos","Ion Adduct":"[M+H]+","Formula":"C10H18N2O5","Exact mass":"246.1216","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Dipeptides"},{"Metabolite":"Asp-Lys","Internal name":"GNE187_Asp-Lys_Pos","Ion Adduct":"[M+H]+","Formula":"C10H19N3O5","Exact mass":"261.1325","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Dipeptides"},{"Metabolite":"Glu-Cys","Internal name":"GNE188_Glu-Cys_Pos","Ion Adduct":"[M+H]+","Formula":"C8H14N2O5S","Exact mass":"250.0623","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Dipeptides"},{"Metabolite":"Glu-Gln","Internal name":"GNE189_Glu-Gln_Pos","Ion Adduct":"[M+H]+","Formula":"C10H17N3O6","Exact mass":"275.1117","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Dipeptides"},{"Metabolite":"Glu-Glu","Internal name":"GNE190_Glu-Glu_Pos","Ion Adduct":"[M+H]+","Formula":"C10H16N2O7","Exact mass":"276.0958","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Dipeptides"},{"Metabolite":"Glu-Gly","Internal name":"GNE191_Glu-Gly_Pos","Ion Adduct":"[M+H]+","Formula":"C7H12N2O5","Exact mass":"204.0746","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Dipeptides"},{"Metabolite":"Glu-Leu","Internal name":"GNE192_Glu-Leu_Neg","Ion Adduct":"[M-H]-","Formula":"C11H20N2O5","Exact mass":"260.1372","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Dipeptides"},{"Metabolite":"Glu-Lys","Internal name":"GNE193_Glu-Lys_Pos","Ion Adduct":"[M+H]+","Formula":"C11H21N3O5","Exact mass":"275.1481","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Dipeptides"},{"Metabolite":"Glu-Thr","Internal name":"GNE194_Glu-Thr_Pos","Ion Adduct":"[M+H]+","Formula":"C9H16N2O6","Exact mass":"248.1008","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Dipeptides"},{"Metabolite":"Gly-Lys","Internal name":"GNE195_Gly-Lys_Neg","Ion Adduct":"[M-H]-","Formula":"C8H17N3O3","Exact mass":"203.127","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Dipeptides"},{"Metabolite":"Gly-Val","Internal name":"GNE196_Gly-Val_Pos","Ion Adduct":"[M+H]+","Formula":"C7H14N2O3","Exact mass":"174.1004","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Dipeptides"},{"Metabolite":"Leu-His","Internal name":"GNE197_Leu-His_Pos","Ion Adduct":"[M+H]+","Formula":"C12H20N4O3","Exact mass":"268.1535","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Dipeptides"},{"Metabolite":"Lys-Gln","Internal name":"GNE200_Lys-Gln_Pos","Ion Adduct":"[M+H]+","Formula":"C11H22N4O4","Exact mass":"274.1641","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Dipeptides"},{"Metabolite":"Lys-Leu","Internal name":"GNE201_Lys-Leu_Pos","Ion Adduct":"[M+H]+","Formula":"C12H25N3O3","Exact mass":"259.1896","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Dipeptides"},{"Metabolite":"Lys-Lys","Internal name":"GNE202_Lys-Lys_Pos","Ion Adduct":"[M+H]+","Formula":"C12H26N4O3","Exact mass":"274.2005","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Dipeptides"},{"Metabolite":"Ser-Gln","Internal name":"GNE204_Ser-Gln_Pos","Ion Adduct":"[M+H]+","Formula":"C8H15N3O5","Exact mass":"233.1012","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Dipeptides"},{"Metabolite":"Ser-Val","Internal name":"GNE205_Ser-Val_Pos","Ion Adduct":"[M+H]+","Formula":"C8H16N2O4","Exact mass":"204.111","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Dipeptides"},{"Metabolite":"sn-Glycero-3-phosphate","Internal name":"GNE207_Glycerol-3-phosphate_Neg","Ion Adduct":"[M-H]-","Formula":"C3H9O6P","Exact mass":"172.0137","Super class":"Organic acids","Main class":"Organic phosphoric acids","Sub class":"Organic phosphoric acids"},{"Metabolite":"Carnitine","Internal name":"GNE208_Carnitine_Pos","Ion Adduct":"[M+H]+","Formula":"C7H15NO3","Exact mass":"161.1052","Super class":"Organic nitrogen compounds","Main class":"Carnitines","Sub class":"Carnitines"},{"Metabolite":"CAR 2:0","Internal name":"GNE209_Acetylcarnitine_Pos","Ion Adduct":"[M+H]+","Formula":"C9H17NO4","Exact mass":"203.1158","Super class":"Fatty Acyls","Main class":"Fatty esters","Sub class":"Acyl carnitines"},{"Metabolite":"CAR 3:0","Internal name":"GNE210_Propionylcarnitine_Pos","Ion Adduct":"[M+H]+","Formula":"C10H19NO4","Exact mass":"217.1314","Super class":"Fatty Acyls","Main class":"Fatty esters","Sub class":"Acyl carnitines"},{"Metabolite":"CAR 4:0","Internal name":"GNE211_Butyrylcarnitine_Pos","Ion Adduct":"[M+H]+","Formula":"C11H21NO4","Exact mass":"231.1471","Super class":"Fatty Acyls","Main class":"Fatty esters","Sub class":"Acyl carnitines"},{"Metabolite":"CAR 6:0","Internal name":"GNE212_Hexanoylcarnitine_Pos","Ion Adduct":"[M+H]+","Formula":"C13H25NO4","Exact mass":"259.1784","Super class":"Fatty Acyls","Main class":"Fatty esters","Sub class":"Acyl carnitines"},{"Metabolite":"CAR 14:1","Internal name":"GNE216_Tetradecenoylcarnitine_Pos","Ion Adduct":"[M+H]+","Formula":"C21H39NO4","Exact mass":"369.2879","Super class":"Fatty Acyls","Main class":"Fatty esters","Sub class":"Acyl carnitines"},{"Metabolite":"Azelaic acid","Internal name":"GNE228_Azelaic acid_Neg","Ion Adduct":"[M-H]-","Formula":"C9H16O4","Exact mass":"188.1049","Super class":"Fatty Acyls","Main class":"Fatty acids","Sub class":"Dicarboxylic acids"},{"Metabolite":"Octadecanedioic acid","Internal name":"GNE233_Octadecanedioic acid_Neg","Ion Adduct":"[M-H]-","Formula":"C18H34O4","Exact mass":"314.2457","Super class":"Fatty Acyls","Main class":"Fatty acids","Sub class":"Dicarboxylic acids"},{"Metabolite":"2-Hydroxymyristic acid","Internal name":"GNE234_2-Hydroxymyristic acid_Neg","Ion Adduct":"[M-H]-","Formula":"C14H28O3","Exact mass":"244.2038","Super class":"Fatty Acyls","Main class":"Fatty acids","Sub class":"Hydroxy FA"},{"Metabolite":"2-Hydroxypalmitic acid","Internal name":"GNE235_2-Hydroxypalmitic acid_Neg","Ion Adduct":"[M-H]-","Formula":"C16H32O3","Exact mass":"272.2351","Super class":"Fatty Acyls","Main class":"Fatty acids","Sub class":"Hydroxy FA"},{"Metabolite":"Phosphatidylinositol","Internal name":"GNE243_Phosphatidylinositol_Neg","Ion Adduct":"[M-H]-","Formula":"C47H83O13P","Exact mass":"886.55713","Super class":"Glycerophospholipids","Main class":"Glycerophosphoinositols","Sub class":"PI (Phosphatidylinositols)"},{"Metabolite":"CDP-Ethanolamine","Internal name":"GNE248_CDP-Ethanolamine_Pos","Ion Adduct":"[M+H]+","Formula":"C11H20N4O11P2","Exact mass":"446.0604","Super class":"Nucleic acids","Main class":"Pyrimidines","Sub class":"Pyrimidine rNDP"},{"Metabolite":"Phosphonoacetaldehyde","Internal name":"GNE249_Phosphonoacetaldehyde_Pos","Ion Adduct":"[M+H]+","Formula":"C2H5O4P","Exact mass":"123.9925","Super class":"Organic acids","Main class":"Organic phosphonic acids","Sub class":"Organic phosphonic acids"},{"Metabolite":"Phosphoethanolamine/Phosphocolamine","Internal name":"GNE250_Phosphorylethanolamine_Phosphocolamine_Pos","Ion Adduct":"[M+H]+","Formula":"C2H8NO4P","Exact mass":"141.0191","Super class":"Organic acids","Main class":"Phosphate esters","Sub class":"Phosphoethanolamines"},{"Metabolite":"Choline","Internal name":"GNE252_Choline_Pos","Ion Adduct":"[M+H]+","Formula":"C5H14NO","Exact mass":"104.1075","Super class":"Organic nitrogen compounds","Main class":"Cholines","Sub class":"Cholines"},{"Metabolite":"CDP-choline","Internal name":"GNE253_CDP-Choline_Pos","Ion Adduct":"[M+H]+","Formula":"C14H26N4O11P2","Exact mass":"488.1073","Super class":"Nucleic acids","Main class":"Pyrimidines","Sub class":"Pyrimidine rNDP"},{"Metabolite":"Acetylcholine","Internal name":"GNE254_Acetylcholine_Pos","Ion Adduct":"[M+H]+","Formula":"C7H16NO2","Exact mass":"146.1181","Super class":"Organic nitrogen compounds","Main class":"Cholines","Sub class":"Acyl cholines"},{"Metabolite":"Choline phosphate","Internal name":"GNE255_Phosphorylcholine_Pos","Ion Adduct":"[M+H]+","Formula":"C5H14NO4P","Exact mass":"183.066","Super class":"Organic nitrogen compounds","Main class":"Cholines","Sub class":"Cholines"},{"Metabolite":"Phosphatidylcholine/Lecithin","Internal name":"GNE256_Phosphatidylcholine_Lecithin_Pos","Ion Adduct":"[M+H]+","Formula":"-","Exact mass":"-","Super class":"-","Main class":"-","Sub class":"-"},{"Metabolite":"sn-Glycero-3-phosphocholine","Internal name":"GNE257_Glycero-3-phosphocholine_Pos","Ion Adduct":"[M+H]+","Formula":"C8H20NO6P","Exact mass":"257.1028","Super class":"Organic acids","Main class":"Organic phosphoric acids","Sub class":"Organic phosphoric acids"},{"Metabolite":"LPC 18:1/0:0","Internal name":"GNE258_1-Oleoylglycerophosphocholine_Pos","Ion Adduct":"[M+H]+","Formula":"C26H52NO7P","Exact mass":"521.3481","Super class":"Glycerophospholipids","Main class":"Glycerophosphocholines","Sub class":"LPC"},{"Metabolite":"LPC 18:2","Internal name":"GNE259_1-Linoleoylglycerophosphocholine_Pos","Ion Adduct":"[M+H]+","Formula":"C26H50NO7P","Exact mass":"519.3325","Super class":"Glycerophospholipids","Main class":"Glycerophosphocholines","Sub class":"LPC"},{"Metabolite":"Thiamine","Internal name":"GNE262_Thiamine (Vitamin B1)_Pos","Ion Adduct":"[M+H]+","Formula":"C12H17N4OS","Exact mass":"265.1123","Super class":"Nucleic acids","Main class":"Pyrimidines","Sub class":"Thiamines"},{"Metabolite":"Pantothenic acid","Internal name":"GNE265_Pantothenic acid (Vitamin B5)_Pos","Ion Adduct":"[M+H]+","Formula":"C9H17NO5","Exact mass":"219.1107","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"Biotin","Internal name":"GNE267_Biotin (Vitamin B8)_Pos","Ion Adduct":"[M+H]+","Formula":"C10H16N2O3S","Exact mass":"244.0882","Super class":"Organoheterocyclic compounds","Main class":"Heterocyclic compounds","Sub class":"Biotins"},{"Metabolite":"4a-Carbinolamine tetrahydrobiopterin","Internal name":"GNE271_Dihydrobiopterin_Neg","Ion Adduct":"[M-H]-","Formula":"C9H13N5O3","Exact mass":"239.1018","Super class":"Organoheterocyclic compounds","Main class":"Pterins","Sub class":"Biopterins"},{"Metabolite":"Sapropterin","Internal name":"GNE272_Tetrahydrobiopterin_Pos","Ion Adduct":"[M+H]+","Formula":"C9H15N5O3","Exact mass":"241.1175","Super class":"Organoheterocyclic compounds","Main class":"Pterins","Sub class":"Biopterins"},{"Metabolite":"Nicotinamide riboside","Internal name":"GNE276_Nicotinamide riboside_Neg","Ion Adduct":"[M-H]-","Formula":"C11H15N2O5","Exact mass":"255.0981","Super class":"Alkaloids","Main class":"Pyridine alkaloids","Sub class":"Nicotinic acid alkaloids"},{"Metabolite":"N-Methylnicotinamide","Internal name":"GNE277_N-Methylnicotinamide_Pos","Ion Adduct":"[M+H]+","Formula":"C7H8N2O","Exact mass":"136.0637","Super class":"Alkaloids","Main class":"Pyridine alkaloids","Sub class":"Nicotinic acid alkaloids"},{"Metabolite":"NAD","Internal name":"GNE278_Nicotinamide adenine dinucleotide_Pos","Ion Adduct":"[M+H]+","Formula":"C21H27N7O14P2","Exact mass":"663.1091","Super class":"Nucleic acids","Main class":"Nicotinamides","Sub class":"Nicotinamide dinucleotides"},{"Metabolite":"NADP","Internal name":"GNE279_Nicotinamide adenine dinucleotide phosphate_Pos","Ion Adduct":"[M+H]+","Formula":"C21H28N7O17P3","Exact mass":"743.0755","Super class":"Nucleic acids","Main class":"Nicotinamides","Sub class":"Nicotinamide dinucleotides"},{"Metabolite":"1-Methyladenosine","Internal name":"GNE282_1-Methyladenosine_Pos","Ion Adduct":"[M+H]+","Formula":"C11H15N5O4","Exact mass":"281.1124","Super class":"Nucleic acids","Main class":"Purines","Sub class":"Purine ribonucleosides"},{"Metabolite":"1-Methylguanosine","Internal name":"GNE284_1-Methylguanosine_Pos","Ion Adduct":"[M+H]+","Formula":"C11H15N5O5","Exact mass":"297.1073","Super class":"Nucleic acids","Main class":"Purines","Sub class":"Purine ribonucleosides"},{"Metabolite":"1-Methylxanthine","Internal name":"GNE285_1-Methylxanthine_Pos","Ion Adduct":"[M+H]+","Formula":"C6H6N4O2","Exact mass":"166.0491","Super class":"Nucleic acids","Main class":"Purines","Sub class":"Xanthines"},{"Metabolite":"Dimethylxanthine","Internal name":"GNE289_Dimethylxanthine_Neg","Ion Adduct":"[M-H]-","Formula":"C7H8N4O2","Exact mass":"180.0647","Super class":"Nucleic acids","Main class":"Purines","Sub class":"Xanthines"},{"Metabolite":"Dimethyluric acid","Internal name":"GNE290_Dimethyluric acid_Neg","Ion Adduct":"[M-H]-","Formula":"C7H8N4O3","Exact mass":"196.0596","Super class":"Nucleic acids","Main class":"Purines","Sub class":"Xanthines"},{"Metabolite":"Betaine","Internal name":"GNE291_Betaine_Pos","Ion Adduct":"[M+H]+","Formula":"C5H11NO2","Exact mass":"117.079","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"Cystine","Internal name":"GNE292_Cystine_Pos","Ion Adduct":"[M+H]+","Formula":"C6H12N2O4S2","Exact mass":"240.0239","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"Cystathionine","Internal name":"GNE295_Cystathionine_Pos","Ion Adduct":"[M+H]+","Formula":"C7H14N2O4S","Exact mass":"222.0674","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"Taurine","Internal name":"GNE296_Taurine_Neg","Ion Adduct":"[M-H]-","Formula":"C2H7NO3S","Exact mass":"125.0147","Super class":"Organic acids","Main class":"Sulfonic acids","Sub class":"Sulfonic acids"},{"Metabolite":"N(5)-Ethyl-glutamine","Internal name":"GNE297_Theanine_Pos","Ion Adduct":"[M+H]+","Formula":"C7H14N2O3","Exact mass":"174.1004","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"Glutathione","Internal name":"GNE298_Glutathione_Pos","Ion Adduct":"[M+H]+","Formula":"C10H17N3O6S","Exact mass":"307.0838","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Tripeptides"},{"Metabolite":"Homoarginine","Internal name":"GNE300_Homoarginine_N-Methylarginine_Pos","Ion Adduct":"[M+H]+","Formula":"C7H16N4O2","Exact mass":"188.1273","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"Methionine sulfoxide/Targinine","Internal name":"GNE303_Methionine sulfoxide_Pos","Ion Adduct":"[M+H]+","Formula":"C5H11NO3S","Exact mass":"165.046","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"2-amino-3-methanesulfinylpropanoic acid","Internal name":"GNE304_Methylcysteine sulfoxide_Pos","Ion Adduct":"[M+H]+","Formula":"C4H9NO3S","Exact mass":"151.03031","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"S-Adenosylmethionine","Internal name":"GNE305_S-Adenosyl methionine_Pos","Ion Adduct":"[M+H]+","Formula":"C15H23N6O5S","Exact mass":"399.1451","Super class":"Nucleic acids","Main class":"Purines","Sub class":"Other purines"},{"Metabolite":"S-Adenosylhomocysteine","Internal name":"GNE306_S-Adenosyl homocysteine_Pos","Ion Adduct":"[M+H]+","Formula":"C14H20N6O5S","Exact mass":"384.1216","Super class":"Nucleic acids","Main class":"Purines","Sub class":"Other purines"},{"Metabolite":"gamma-Aminobutyric acid","Internal name":"GNE307_Gamma-Aminobutyric acid_Pos","Ion Adduct":"[M+H]+","Formula":"C4H9NO2","Exact mass":"103.0633","Super class":"Fatty Acyls","Main class":"Fatty acids","Sub class":"Amino FA"},{"Metabolite":"N-Acetylarginine","Internal name":"GNE308_N-Acetylarginine_Pos","Ion Adduct":"[M+H]+","Formula":"C8H16N4O3","Exact mass":"216.1222","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"N-Acetylaspartic acid","Internal name":"GNE309_N-Acetylaspartate_Neg","Ion Adduct":"[M-H]-","Formula":"C6H9NO5","Exact mass":"175.0481","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"N-Acetylglutamine","Internal name":"GNE314_N-Acetylglutamine_Pos","Ion Adduct":"[M+H]+","Formula":"C7H12N2O4","Exact mass":"188.0797","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"N-Acetylglutamic acid","Internal name":"GNE315_N-Acetylglutamate_Neg","Ion Adduct":"[M-H]-","Formula":"C7H11NO5","Exact mass":"189.0637","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"N-Acetylserine","Internal name":"GNE316_N-Acetylserine_Pos","Ion Adduct":"[M+H]+","Formula":"C5H9NO4","Exact mass":"147.0532","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"N-Acetylleucine","Internal name":"GNE317_N-Acetylleucine_Pos","Ion Adduct":"[M+H]+","Formula":"C8H15NO3","Exact mass":"173.1052","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"N-Acetylhistidine","Internal name":"GNE318_N-Acetylhistidine_Pos","Ion Adduct":"[M+H]+","Formula":"C8H11N3O3","Exact mass":"197.08","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"N(6)-Methyllysine","Internal name":"GNE320_N-Methyllysine_Pos","Ion Adduct":"[M+H]+","Formula":"C7H16N2O2","Exact mass":"160.1212","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"N-Methyl-glutamic acid","Internal name":"GNE322_N-Methylglutamate_Pos","Ion Adduct":"[M+H]+","Formula":"C6H11NO4","Exact mass":"161.0688","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"N-Methylhistidine","Internal name":"GNE323_N-Methylhistidine_Pos","Ion Adduct":"[M+H]+","Formula":"C7H11N3O2","Exact mass":"169.0851","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"N-Methylphenylalanine","Internal name":"GNE324_N-Methylphenylalanine_Pos","Ion Adduct":"[M+H]+","Formula":"C10H13NO2","Exact mass":"179.09463","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"Dimethylarginine","Internal name":"GNE325_N,N-Dimethylarginine_Pos","Ion Adduct":"[M+H]+","Formula":"C8H18N4O2","Exact mass":"202.143","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"N(6),N(6)-Dimethyl-lysine","Internal name":"GNE326_N,N-Dimethyllysine_Pos","Ion Adduct":"[M+H]+","Formula":"C8H18N2O2","Exact mass":"174.1368","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"N-6-Trimethyllysine","Internal name":"GNE327_N6,N6,N6-Trimethyl-L-lysine_Pos","Ion Adduct":"[M+H]+","Formula":"C9H20N2O2","Exact mass":"188.1525","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"N8-Acetylspermidine","Internal name":"GNE328_N8-Acetylspermidine_Pos","Ion Adduct":"[M+H]+","Formula":"C9H21N3O","Exact mass":"187.1685","Super class":"Alkaloids","Main class":"Ornithine alkaloids","Sub class":"Polyamines"},{"Metabolite":"Acrylic acid/Pyruvaldehyde","Internal name":"GNE331_Acrylic acid_Pyruvaldehyde_Neg","Ion Adduct":"[M-H]-","Formula":"C3H4O2","Exact mass":"72.0211","Super class":"Fatty Acyls","Main class":"Fatty acids","Sub class":"Unsaturated FA/Other carbonyl compounds"},{"Metabolite":"Adipic acid/2-Methylglutaric acid","Internal name":"GNE332_Adipic acid_2-Methylglutaric acid_Neg","Ion Adduct":"[M-H]-","Formula":"C6H10O4","Exact mass":"146.0579","Super class":"Fatty Acyls","Main class":"Fatty acids","Sub class":"Dicarboxylic acids"},{"Metabolite":"Cysteic acid","Internal name":"GNE333_Cysteic acid_Neg","Ion Adduct":"[M-H]-","Formula":"C3H7NO5S","Exact mass":"169.0045","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"Crotonic acid","Internal name":"GNE334_Crotonic acid_Pos","Ion Adduct":"[M+H]+","Formula":"C4H6O2","Exact mass":"86.0368","Super class":"Fatty Acyls","Main class":"Fatty acids","Sub class":"Unsaturated FA"},{"Metabolite":"Citraconic acid","Internal name":"GNE336_Citraconic acid_Pos","Ion Adduct":"[M+H]+","Formula":"C5H6O4","Exact mass":"130.0266","Super class":"Fatty Acyls","Main class":"Fatty acids","Sub class":"Dicarboxylic acids"},{"Metabolite":"Citramalic acid","Internal name":"GNE337_Citramalic acid_Neg","Ion Adduct":"[M-H]-","Formula":"C5H8O5","Exact mass":"148.0372","Super class":"Organic acids","Main class":"Hydroxy acids","Sub class":"Beta hydroxy acids"},{"Metabolite":"Glycolic acid","Internal name":"GNE340_Glycolic acid_Neg","Ion Adduct":"[M-H]-","Formula":"C2H4O3","Exact mass":"76.016","Super class":"Fatty Acyls","Main class":"Fatty acids","Sub class":"Hydroxy FA"},{"Metabolite":"Glyceric acid","Internal name":"GNE341_Glyceric acid_Neg","Ion Adduct":"[M-H]-","Formula":"C3H6O4","Exact mass":"106.0266","Super class":"Carbohydrates","Main class":"Monosaccharides","Sub class":"Sugar acids"},{"Metabolite":"Galactaric acid","Internal name":"GNE343_Mucic acid_Neg","Ion Adduct":"[M-H]-","Formula":"C6H10O8","Exact mass":"210.0376","Super class":"Fatty Acyls","Main class":"Fatty acids","Sub class":"Dicarboxylic acids"},{"Metabolite":"Pipecolic acid","Internal name":"GNE349_Pipecolic acid_Pos","Ion Adduct":"[M+H]+","Formula":"C6H11NO2","Exact mass":"129.079","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"Quinic acid","Internal name":"GNE350_Quinic acid_Neg","Ion Adduct":"[M-H]-","Formula":"C7H12O6","Exact mass":"192.0634","Super class":"Benzenoids","Main class":"Benzenes","Sub class":"Hydroxybenzoic acids"},{"Metabolite":"Salicylic acid","Internal name":"GNE351_Salicylic acid_Neg","Ion Adduct":"[M-H]-","Formula":"C7H6O3","Exact mass":"138.0317","Super class":"Benzenoids","Main class":"Benzenes","Sub class":"Hydroxybenzoic acids"},{"Metabolite":"Pyroglutamic acid","Internal name":"GNE355_5-Oxoproline_Pos","Ion Adduct":"[M+H]+","Formula":"C5H7NO3","Exact mass":"129.0426","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"3-Methyl pyruvic acid","Internal name":"GNE358_2-Ketobutyric acid_Neg","Ion Adduct":"[M-H]-","Formula":"C4H6O3","Exact mass":"102.0317","Super class":"Fatty Acyls","Main class":"Fatty acids","Sub class":"Oxo FA"},{"Metabolite":"3-Hydroxyanthranilic acid","Internal name":"GNE365_3-Hydroxyanthranilic acid_Neg","Ion Adduct":"[M-H]-","Formula":"C7H7NO3","Exact mass":"153.0426","Super class":"Benzenoids","Main class":"Benzenes","Sub class":"Hydroxybenzoic acids"},{"Metabolite":"cis-4-Hydroxyproline","Internal name":"GNE366_4-Hydroxyproline_Pos","Ion Adduct":"[M+H]+","Formula":"C5H9NO3","Exact mass":"131.0582","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"2-Hydroxy-3-methylbutyric acid","Internal name":"GNE369_2-Hydroxy-3-Methylbutyric acid_Neg","Ion Adduct":"[M-H]-","Formula":"C5H10O3","Exact mass":"118.063","Super class":"Fatty Acyls","Main class":"Fatty acids","Sub class":"Hydroxy FA"},{"Metabolite":"4-Imidazolone-5-propionic acid/Imidazolelactic acid","Internal name":"GNE375_4-Imidazolone-5-propanoate_Imidazolelactic acid_Pos","Ion Adduct":"[M+H]+","Formula":"C6H8N2O3","Exact mass":"156.0535","Super class":"Alkaloids","Main class":"Histidine alkaloids","Sub class":"Imidazole alkaloids"},{"Metabolite":"4-Acetamidobutanoic acid","Internal name":"GNE376_4-Acetamidobutanoic acid_Pos","Ion Adduct":"[M+H]+","Formula":"C6H11NO3","Exact mass":"145.0739","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"5-Aminopentanoic acid","Internal name":"GNE377_5-Aminovalerate_Pos","Ion Adduct":"[M+H]+","Formula":"C5H11NO2","Exact mass":"117.079","Super class":"Fatty Acyls","Main class":"Fatty acids","Sub class":"Amino FA"},{"Metabolite":"4-Hydroxybenzoic acid/Dihydroxybenzaldehyde","Internal name":"GNE380_4-Hydroxybenzoic acid_Dihydroxybenzaldehyde_Neg","Ion Adduct":"[M-H]-","Formula":"C7H6O3","Exact mass":"138.0317","Super class":"Benzenoids","Main class":"Benzenes","Sub class":"Hydroxybenzoic acids"},{"Metabolite":"4-Hydroxybenzaldehyde","Internal name":"GNE381_4-Hydroxybenzaldehyde_Pos","Ion Adduct":"[M+H]+","Formula":"C7H6O2","Exact mass":"122.0368","Super class":"Benzenoids","Main class":"Benzenes","Sub class":"Hydroxybenzoic acids"},{"Metabolite":"DOPA","Internal name":"GNE384_Dihydroxyphenylalanine_Pos","Ion Adduct":"[M+H]+","Formula":"C9H11NO4","Exact mass":"197.0688","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"Methylimidazoleacetic acid","Internal name":"GNE388_Methylimidazole acetic acid_Pos","Ion Adduct":"[M+H]+","Formula":"C6H8N2O2","Exact mass":"140.0586","Super class":"Alkaloids","Main class":"Histidine alkaloids","Sub class":"Imidazole alkaloids"},{"Metabolite":"Benzoic acid","Internal name":"GNE392_Benzoic acid_Pos","Ion Adduct":"[M+H]+","Formula":"C7H6O2","Exact mass":"122.0368","Super class":"Benzenoids","Main class":"Benzenes","Sub class":"Hydroxybenzoic acids"},{"Metabolite":"Imidazole","Internal name":"GNE398_Imidazole_Pos","Ion Adduct":"[M+H]+","Formula":"C3H4N2","Exact mass":"68.0374","Super class":"Alkaloids","Main class":"Histidine alkaloids","Sub class":"Imidazole alkaloids"},{"Metabolite":"Phenol","Internal name":"GNE401_Phenol_Neg","Ion Adduct":"[M-H]-","Formula":"C6H6O","Exact mass":"94.0419","Super class":"Benzenoids","Main class":"Benzenes","Sub class":"Hydroxybenzoic acids"},{"Metabolite":"Toluene","Internal name":"GNE407_Toluene_Pos","Ion Adduct":"[M+H]+","Formula":"C7H8","Exact mass":"92.0626","Super class":"Benzenoids","Main class":"Benzenes","Sub class":"Toluenes"},{"Metabolite":"Xylene","Internal name":"GNE408_Xylene_Pos","Ion Adduct":"[M+H]+","Formula":"C8H10","Exact mass":"106.07825","Super class":"Benzenoids","Main class":"Benzenes","Sub class":"Benzenes"},{"Metabolite":"Asp-Glu","Internal name":"GNE409_Asp-Glu_Pos","Ion Adduct":"[M+H]+","Formula":"C9H14N2O7","Exact mass":"262.0801","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Dipeptides"},{"Metabolite":"Argininosuccinic acid","Internal name":"GNE420_Argininosuccinic acid_Pos","Ion Adduct":"[M+H]+","Formula":"C10H18N4O6","Exact mass":"290.1226","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"Isovalerylglycine","Internal name":"GNE421_Isovalerylglycine_Neg","Ion Adduct":"[M-H]-","Formula":"C7H13NO3","Exact mass":"159.0895","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"O-Acetyl-homoserine","Internal name":"GNE426_O-Acetyl-L-Homoserine_Pos","Ion Adduct":"[M+H]+","Formula":"C6H11NO4","Exact mass":"161.0688","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"N-Acetylmethionine","Internal name":"GNE429_N-Acetyl-L-Methionine_Neg","Ion Adduct":"[M-H]-","Formula":"C7H13NO3S","Exact mass":"191.0616","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"N-Acetylputrescine","Internal name":"GNE431_N-Acetylputrescine_Pos","Ion Adduct":"[M+H]+","Formula":"C6H14N2O","Exact mass":"130.1106","Super class":"Alkaloids","Main class":"Ornithine alkaloids","Sub class":"Polyamines"},{"Metabolite":"Sphingosine","Internal name":"GNE432_Sphingosine_Pos","Ion Adduct":"[M+H]+","Formula":"C18H37NO2","Exact mass":"299.2824","Super class":"Sphingolipids","Main class":"Sphingoid bases","Sub class":"Sphingosines"},{"Metabolite":"Pseudouridine","Internal name":"GNE433_Pseudouridine_Neg","Ion Adduct":"[M-H]-","Formula":"C9H12N2O6","Exact mass":"244.0695","Super class":"Nucleic acids","Main class":"Pyrimidines","Sub class":"Pyrimidine ribonucleosides"},{"Metabolite":"4-Guanidinobutanoic acid","Internal name":"GNE438_4-Guanidinobutanoate_Pos","Ion Adduct":"[M+H]+","Formula":"C5H11N3O2","Exact mass":"145.0851","Super class":"Organic nitrogen compounds","Main class":"Guanidines","Sub class":"Guanidines"},{"Metabolite":"3-Methyl-2-oxovaleric acid","Internal name":"GNE444_3-Methyl-2-oxovalerate_Neg","Ion Adduct":"[M-H]-","Formula":"C6H10O3","Exact mass":"130.063","Super class":"Organic acids","Main class":"Keto acids","Sub class":"Short-chain keto acids"},{"Metabolite":"Dihydrouracil","Internal name":"GNE450_5,6-Dihydrouracil_Neg","Ion Adduct":"[M-H]-","Formula":"C4H6N2O2","Exact mass":"114.0429","Super class":"Nucleic acids","Main class":"Pyrimidines","Sub class":"Other pyrimidines"},{"Metabolite":"5''-Methylthioadenosine","Internal name":"GNE452_5-Methylthioadenosine (MTA)_Pos","Ion Adduct":"[M+H]+","Formula":"C11H15N5O3S","Exact mass":"297.0896","Super class":"Nucleic acids","Main class":"Purines","Sub class":"Purine ribonucleosides"},{"Metabolite":"Acisoga","Internal name":"GNE454_Acisoga_Pos","Ion Adduct":"[M+H]+","Formula":"C9H16N2O2","Exact mass":"184.1212","Super class":"Alkaloids","Main class":"Ornithine alkaloids","Sub class":"Pyrrolidine alkaloids"},{"Metabolite":"Allantoin","Internal name":"GNE455_Allantoin_Neg","Ion Adduct":"[M-H]-","Formula":"C4H6N4O3","Exact mass":"158.044","Super class":"Organoheterocyclic compounds","Main class":"Ureas","Sub class":"Ureides"},{"Metabolite":"Dimethylglycine","Internal name":"GNE462_Dimethylglycine_Pos","Ion Adduct":"[M+H]+","Formula":"C4H9NO2","Exact mass":"103.0633","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"gamma-Glutamylalanine","Internal name":"GNE463_Gamma-glutamylalanine_Pos","Ion Adduct":"[M+H]+","Formula":"C8H14N2O5","Exact mass":"218.0903","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Dipeptides"},{"Metabolite":"gamma-Glutamylhistidine","Internal name":"GNE466_Gamma-glutamylhistidine_Neg","Ion Adduct":"[M-H]-","Formula":"C11H16N4O5","Exact mass":"284.1121","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Dipeptides"},{"Metabolite":"gamma-Glutamylmethionine","Internal name":"GNE468_Gamma-glutamylmethionine_Pos","Ion Adduct":"[M+H]+","Formula":"C10H18N2O5S","Exact mass":"278.0936","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Dipeptides"},{"Metabolite":"Guanidoacetic acid","Internal name":"GNE472_Guanidinoacetate_Pos","Ion Adduct":"[M+H]+","Formula":"C3H7N3O2","Exact mass":"117.0538","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"Guanidinosuccinic acid","Internal name":"GNE473_Guanidinosuccinate_Pos","Ion Adduct":"[M+H]+","Formula":"C5H9N3O4","Exact mass":"175.0593","Super class":"Organic nitrogen compounds","Main class":"Guanidines","Sub class":"Guanidines"},{"Metabolite":"Homocitrulline","Internal name":"GNE474_Homocitrulline_Pos","Ion Adduct":"[M+H]+","Formula":"C7H15N3O3","Exact mass":"189.1113","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"CAR 4:0;3Me","Internal name":"GNE476_Isovalerylcarnitine (C5)_Pos","Ion Adduct":"[M+H]+","Formula":"C12H23NO4","Exact mass":"245.1627","Super class":"Fatty Acyls","Main class":"Fatty esters","Sub class":"Acyl carnitines"},{"Metabolite":"Leucylglycine/N(2)-Acetyllysine","Internal name":"GNE477_Leucylglycine/N-acetyllysine_Pos","Ion Adduct":"[M+H]+","Formula":"C8H16N2O3","Exact mass":"188.1161","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"Methylsuccinic acid","Internal name":"GNE481_Methylsuccinate_Neg","Ion Adduct":"[M-H]-","Formula":"C5H8O4","Exact mass":"132.0423","Super class":"Fatty Acyls","Main class":"Fatty acids","Sub class":"Dicarboxylic acids"},{"Metabolite":"N-Acetylneuraminic acid","Internal name":"GNE486_N-acetylneuraminate_Neg","Ion Adduct":"[M-H]-","Formula":"C11H19NO9","Exact mass":"309.106","Super class":"Carbohydrates","Main class":"Monosaccharides","Sub class":"Sugar acids"},{"Metabolite":"N-Acetyltaurine","Internal name":"GNE489_N-acetyltaurine_Neg","Ion Adduct":"[M-H]-","Formula":"C4H9NO4S","Exact mass":"167.0252","Super class":"Organic acids","Main class":"Organosulfonic acids","Sub class":"Organosulfonic acids"},{"Metabolite":"N-Acetyl-tryptophan","Internal name":"GNE490_N-acetyltryptophan_Neg","Ion Adduct":"[M-H]-","Formula":"C13H14N2O3","Exact mass":"246.1004","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"N(5)-Acetyl-ornithine","Internal name":"GNE493_N-delta-acetylornithine_Pos","Ion Adduct":"[M+H]+","Formula":"C7H14N2O3","Exact mass":"174.1004","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"O-cresol sulfate/P-cresol sulfate","Internal name":"GNE495_O-cresol sulfate/P-cresol sulfate_Neg","Ion Adduct":"[M-H]-","Formula":"C7H8O4S","Exact mass":"188.01433","Super class":"Organic acids","Main class":"Arylsulfates","Sub class":"Phenylsulfates"},{"Metabolite":"Orotidine","Internal name":"GNE496_Orotidine_Neg","Ion Adduct":"[M-H]-","Formula":"C10H12N2O8","Exact mass":"288.0594","Super class":"Nucleic acids","Main class":"Pyrimidines","Sub class":"Pyrimidine ribonucleosides"},{"Metabolite":"Phenyl hydrogen sulfate","Internal name":"GNE497_Phenol sulfate_Neg","Ion Adduct":"[M-H]-","Formula":"C6H6O4S","Exact mass":"173.9987","Super class":"Benzenoids","Main class":"Benzenes","Sub class":"Hydroxybenzoic acids"},{"Metabolite":"Phenylacetylglycine","Internal name":"GNE498_Phenylacetylglycine_Neg","Ion Adduct":"[M-H]-","Formula":"C10H11NO3","Exact mass":"193.0739","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"Pro-hydroxyPro","Internal name":"GNE499_Prolylhydroxyproline_Pos","Ion Adduct":"[M+H]+","Formula":"C10H16N2O4","Exact mass":"228.111","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Dipeptides"},{"Metabolite":"1-Pyrroline-5-carboxylic acid","Internal name":"GNE502_S-1-pyrroline-5-carboxylate_Neg","Ion Adduct":"[M-H]-","Formula":"C5H7NO2","Exact mass":"113.0477","Super class":"Organoheterocyclic compounds","Main class":"Pyrrolines","Sub class":"Pyrrolines"},{"Metabolite":"Sucrose/Maltose","Internal name":"GNE503_Sucrose_Maltose_Neg","Ion Adduct":"[M-H]-","Formula":"C12H22O11","Exact mass":"342.1162","Super class":"Carbohydrates","Main class":"Disaccharides","Sub class":"Disaccharides"},{"Metabolite":"Urocanic acid","Internal name":"GNE505_Trans-urocanate_Pos","Ion Adduct":"[M+H]+","Formula":"C6H6N2O2","Exact mass":"138.0429","Super class":"Alkaloids","Main class":"Histidine alkaloids","Sub class":"Imidazole alkaloids"},{"Metabolite":"Ala-Leu","Internal name":"GNE517_Alanylleucine_Pos","Ion Adduct":"[M+H]+","Formula":"C9H18N2O3","Exact mass":"202.1317","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Dipeptides"},{"Metabolite":"N-Carboxyethyl-gamma-aminobutyric acid","Internal name":"GNE519_Carboxyethyl-GABA_Pos","Ion Adduct":"[M+H]+","Formula":"C7H13NO4","Exact mass":"175.0845","Super class":"Fatty Acyls","Main class":"Fatty acids","Sub class":"Amino FA"},{"Metabolite":"FMN","Internal name":"GNE521_Flavin mononucleotide (FMN)_Neg","Ion Adduct":"[M-H]-","Formula":"C17H21N4O9P","Exact mass":"456.1046","Super class":"Organoheterocyclic compounds","Main class":"Alloxazines and isoalloxazines","Sub class":"Flavins"},{"Metabolite":"Leu-Gln","Internal name":"GNE524_Leucylglutamine_Pos","Ion Adduct":"[M+H]+","Formula":"C11H21N3O4","Exact mass":"259.1532","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Dipeptides"},{"Metabolite":"Methanolphosphate","Internal name":"GNE526_Methylphosphate_Neg","Ion Adduct":"[M-H]-","Formula":"CH5O4P","Exact mass":"111.9925","Super class":"Organic acids","Main class":"Phosphate esters","Sub class":"Monoalkyl phosphates"},{"Metabolite":"6-Dimethylaminopurine","Internal name":"GNE528_N6-dimethylallyladenine_Pos","Ion Adduct":"[M+H]+","Formula":"C7H9N5","Exact mass":"163.0858","Super class":"Nucleic acids","Main class":"Purines","Sub class":"Alkylaminopurines"},{"Metabolite":"Aspartylglycosamine","Internal name":"GNE530_N-acetylglucosaminylasparagine _Neg","Ion Adduct":"[M-H]-","Formula":"C12H21N3O8","Exact mass":"335.1329","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Amino acids"},{"Metabolite":"Pro-Gly","Internal name":"GNE540_Prolylglycine_Pos","Ion Adduct":"[M+H]+","Formula":"C7H12N2O3","Exact mass":"172.0848","Super class":"Organic acids","Main class":"Amino acids and peptides","Sub class":"Dipeptides"},{"Metabolite":"Pyridoxal","Internal name":"GNE541_Pyridoxal_Pos","Ion Adduct":"[M+H]+","Formula":"C8H9NO3","Exact mass":"167.0582","Super class":"Alkaloids","Main class":"Pyridine alkaloids","Sub class":"Nicotinic acid alkaloids"},{"Metabolite":"Cinnamoylglycine","Internal name":"GNE548_Cinnamoylglycine_Neg","Ion Adduct":"[M-H]-","Formula":"C11H11NO3","Exact mass":"205.0739","Super class":"Organic acids","Main class":"Phenylpropanoids","Sub class":"Cinnamic acids"},{"Metabolite":"Hippuric acid","Internal name":"GNE550_Hippurate_Neg","Ion Adduct":"[M-H]-","Formula":"C9H9NO3","Exact mass":"179.0582","Super class":"Benzenoids","Main class":"Benzamides","Sub class":"Hippuric acids"}]
}

}