#METABOLOMICS WORKBENCH Nagireddy_Putluri_20170523_164849 DATATRACK_ID:924 STUDY_ID:ST000614 ANALYSIS_ID:AN000941 PROJECT_ID:PR000449 VERSION 1 CREATED_ON May 31, 2017, 11:00 am #PROJECT PR:PROJECT_TITLE Tobacco-specific carcinogens induce hypermethylation, DNA adducts and DNA damage PR:PROJECT_TITLE in Bladder Cancer PR:PROJECT_SUMMARY Smoking is a major risk factor for the development of Bladder cancer (BCa); PR:PROJECT_SUMMARY however, the metabolic alterations and functional consequences associated with PR:PROJECT_SUMMARY cigarette smoke carcinogens in BCa remain poorly defined. We assessed the PR:PROJECT_SUMMARY metabolic profile in BCa and identified the key alterations in metabolism PR:PROJECT_SUMMARY associated with smoking. PR:INSTITUTE Baylor College of Medicine PR:LAST_NAME Putluri PR:FIRST_NAME Nagireddy PR:ADDRESS One Baylor Plaza, Houston, TX, 77030, USA PR:EMAIL putluri@bcm.edu PR:PHONE 713-798-3139 #STUDY ST:STUDY_TITLE Tobacco-specific carcinogens in Bladder Cancer ST:STUDY_SUMMARY Smoking induced methylation plays a critical role in the accumulation of ST:STUDY_SUMMARY methylated metabolites, DNA adducts damage and altered metabolism in BCa. These ST:STUDY_SUMMARY deregulated metabolites can be detected non-invasively and can be used as causal ST:STUDY_SUMMARY biomarkers that can predict the risk of developing BCa in smokers ST:INSTITUTE Baylor College of Medicine ST:LAST_NAME Putluri ST:FIRST_NAME Nagireddy ST:ADDRESS One Baylor Plaza ST:EMAIL putluri@bcm.edu ST:PHONE 7137983144 #SUBJECT SU:SUBJECT_TYPE Bladder Cancer Tissues SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 19367 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - 21964 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - 62e27a7e Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - cfc7fle8 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - ee79a098 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H11273-14 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H1135-15 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H13302-13 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H16586-14 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H1694-14 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H19419-13 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H1947-14 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H20182-13 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H2059-14 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H20870-13 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H20909-13 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H21750-13 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H22582-13 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H23671-13 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H25638-14 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H2574-14 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H25817-13 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H25875-14 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H26184-14 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H27622-14 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H27975-13 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H28074-13 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H321-14 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H4868-14 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H7959-14 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H8739-14 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - W00015-15 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - W00760-14 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - W101-14 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - W446-14 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - W465-14 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H14745-13 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H15082-14 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H15695-13 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H15923-13 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H16542-13 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H16912-13 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - H17983-13 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - H18484-14 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 4856 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 8230 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 16276 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 16368 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 16763 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 18132 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 18890 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 19071 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 19627 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 19801 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 19846 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 20500 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 20636 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 21813 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 22186 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 22201 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 22233 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 07d3d7e4 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 0a15bd3c Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 0d33871d Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 0e54addb Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 1b44fdcd Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 200945e 4 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 276330f9 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 31842d51 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 4b24c7f3 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 6394FAA2 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - a98f2fbe Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - dac57f3d Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - ddae2cee Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - H00545-15 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - H19025-13 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - H2153-14 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - H21551-14 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - H25045-13 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - H6655-14(H5347-14) Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - H8220-14(H10472-14) Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - W00853-14 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - W114-14 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - H14335-13 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - H16027-13 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - 13742 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - 14021 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - 16867 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - 19229 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - 20957 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - 21981 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - 22018 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - 04755f1cc Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - 17F35E1F Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - 1afbc5b2 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - 2192252c Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - 5A929F9E Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - 5b47e65a Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - 9AB7EADC Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - 9B7DA93A Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - H13329-13 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - H13928 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - H17407-14 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - H17745-14 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - H20232-14 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - H20475-13 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - H20941-13 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - H21013-14 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - H21617-13 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - H21956-14 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - H2693-14 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - H335-14 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - H4407-14 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - H4545-14 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - H6181-14 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - H6828-14 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - H8541-14 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - W610-14 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - W768-13 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - 18132-1N Diagonsis:Benign | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - 19071-1 N Diagonsis:Benign | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - 19627-1 N Diagonsis:Benign | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - 20500-1 N Diagonsis:Benign | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - 20636-1 N Diagonsis:Benign | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - 21813-N Diagonsis:Benign | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - 22186-1N Diagonsis:Benign | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - 22201-3 N Diagonsis:Benign | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - 22233-1N Diagonsis:Benign | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - GN-5(0060539-03) Diagonsis:Normal | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - GN-8(0060808-03) Diagonsis:Normal | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - 0059678-07 Diagonsis:Normal | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - 0060684-07 Diagonsis:Normal | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - 0061030-04 Diagonsis:Normal | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - 13742-N Diagonsis:Benign | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - 19229-1N Diagonsis:Benign | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - 20957-1 N Diagonsis:Benign | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - 21981-N Diagonsis:Benign | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - 22018-1 N Diagonsis:Benign | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - 0060504-10 Diagonsis:Normal | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - 0060530-03 Diagonsis:Normal | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - 0060960-04 Diagonsis:Normal | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - 11(00601060-03) Diagonsis:Normal | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - 19(0065349-03) Diagonsis:Normal | Smoking Status:Smoker #COLLECTION CO:COLLECTION_SUMMARY Witten-Herdecke University;The University of Texas Southwestern Medical Center; CO:COLLECTION_SUMMARY Baylor College of Medicin #TREATMENT TR:TREATMENT_SUMMARY NA #SAMPLEPREP SP:SAMPLEPREP_SUMMARY All the tissues and urine samples used for this study were stored in -140oC. 50 SP:SAMPLEPREP_SUMMARY mg of tissue was used for the extraction. For cell lines, 3 x106 cell pellets SP:SAMPLEPREP_SUMMARY were thawed at 4 °C and subjected to three freeze-thaw cycles, freezing in SP:SAMPLEPREP_SUMMARY liquid nitrogen and thawing on ice, to rupture the cell membranes. The SP:SAMPLEPREP_SUMMARY extraction step start with 750 µL ice-cold methanol:water (4:1) containing 20 SP:SAMPLEPREP_SUMMARY µL spiked internal standards was added to each cell pellet or tissue sample. SP:SAMPLEPREP_SUMMARY Ice-cold chloroform and water was added in a 3:1 ratio for a final proportion of SP:SAMPLEPREP_SUMMARY 1:4:3:1 water:methanol:chloroform:water. The organic (methanol and chloroform) SP:SAMPLEPREP_SUMMARY and aqueous layers dried and re suspended with 50:50 methonal: water. The SP:SAMPLEPREP_SUMMARY extract was deproteinized using a 3-kDa molecular filter (Amicon Ultracel-3K SP:SAMPLEPREP_SUMMARY Membrane; Millipore Corporation, Billerica, MA) and the filtrate was dried under SP:SAMPLEPREP_SUMMARY vacuum (Genevac EZ-2plus; Gardiner, Stone Ridge, NY). Prior to mass SP:SAMPLEPREP_SUMMARY spectrometry, the dried extracts were resuspended in identical volumes of SP:SAMPLEPREP_SUMMARY injection solvent composed of 1:1 water:methanol and subjected to liquid SP:SAMPLEPREP_SUMMARY chromatography-mass spectrometry. 50 ul of urine was used for sample SP:SAMPLEPREP_SUMMARY preparation. Internal standard was spiked into raw sample. Then it was processed SP:SAMPLEPREP_SUMMARY through Amicon 3k filter. After that, 50 ul of urine sample was diluted with 450 SP:SAMPLEPREP_SUMMARY solvent ( methanol water =50:50 v/v) and subjected to LC/MS analysis. The SP:SAMPLEPREP_SUMMARY injection volume was 10 ul. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Unspecified CH:COLUMN_NAME Waters XBridge Amide (100 x 4.6mm, 3.5um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Agilent 6495 QQQ MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak intensity MS_METABOLITE_DATA_START Samples 4856 8230 13742 14021 16276 16368 16763 16867 18132 18890 19071 19229 19367 19627 19801 19846 20500 20636 20957 21813 21964 21981 22018 22186 22201 22233 04755f1cc 07d3d7e4 0a15bd3c 0d33871d 0e54addb 17F35E1F 1afbc5b2 1b44fdcd 200945e 4 2192252c 276330f9 31842d51 4b24c7f3 5A929F9E 5b47e65a 62e27a7e 6394FAA2 9AB7EADC 9B7DA93A a98f2fbe cfc7fle8 dac57f3d ddae2cee ee79a098 H00545-15 H11273-14 H1135-15 H13302-13 H13329-13 H13928 H14335-13 H14745-13 H15082-14 H15695-13 H15923-13 H16027-13 H16542-13 H16586-14 H16912-13 H1694-14 H17407-14 H17745-14 H17983-13 H18484-14 H19025-13 H19419-13 H1947-14 H20182-13 H20232-14 H20475-13 H2059-14 H20870-13 H20909-13 H20941-13 H21013-14 H2153-14 H21551-14 H21617-13 H21750-13 H21956-14 H22582-13 H23671-13 H25045-13 H25638-14 H2574-14 H25817-13 H25875-14 H26184-14 H2693-14 H27622-14 H27975-13 H28074-13 H321-14 H335-14 H4407-14 H4545-14 H4868-14 H6181-14 H6655-14(H5347-14) H6828-14 H7959-14 H8220-14(H10472-14) H8541-14 H8739-14 W00015-15 W00760-14 W00853-14 W101-14 W114-14 W446-14 W465-14 W610-14 W768-13 Factors Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Current Smoker 1 methyl L-histidine 6918694 10658968 649858 1451291 4417255 5996371 4280829 2843567 8381570 6586200 22762936 4066909 7914 5104302 4810226 3372564 2355457 14627808 2218772 1969836 13957 3999082 2293147 1105571 1813353 10083475 3776236 1271308 1669646 8760124 4521241 2889383 6538793 2348387 2992032 5703014 3514303 4371039 5414588 5591687 5930444 1450 4463043 400317 6561072 1072387 1057 3358070 876843 0 401852 3163 163016 31650 4307744 2512362 5993 1148422 21061885 2930565 5153425 15207 341736 792163 64232 342 1938377 1536046 67982 10492 291473 2829 1398 28824 4075422 3270 827 2410 5876 441166 2254433 3055815 96053 2743021 38340 105716 6799 68620 3102703 119958 6490 566 694798 251244 162178 947058 10525 14037 28042 2865363 764857 214614 363 109823 426342 87472 19367 3910 219641 1289 213582 122904 2692059 1997 677871 429 104704 2157140 351489 1 naphthylamine 10118 39783 29435 33219 45772 4344 10694 25810 39226 24008 36784 12697 636 15705 21407 17523 15082 15460 16827 28852 546 16443 24848 3814 13081 19855 7686 15698 11858 26187 7576 5196 21134 12767 16615 38166 2753 4121 26676 4285 13423 3517 4657 9899 2945 14066 1375 14689 6136 0 4574 950 3891 194 26548 12773 946 7884 38276 6756 10636 1439 14251 10531 1362 1712 9429 13014 4593 751 7917 1351 2267 943 28395 685 2216 2094 2638 19207 5996 4929 24342 15376 2345 27855 3509 317 19153 10842 1144 663 10852 15624 32903 6461 2176 190 2029 8864 46821 12751 1054 5287 11188 28560 654 8582 29635 729 866 16605 21055 2072 32627 932 14797 15691 13648 1 naphthylamine2 45724 131092 152307 146333 14384 15162 27595 104827 118507 48329 99236 24483 2429 36787 34521 48606 47647 35291 50542 93354 3999 80564 45406 16177 41981 39072 27754 49777 62747 68602 25300 12490 28993 26337 92446 10474 16083 8785 105541 9174 46242 13364 14731 33127 7417 26501 4558 80832 44469 0 8380 3123 44269 1635 70624 38743 2789 21854 109391 12832 25151 3044 29039 1563 8589 9179 17835 83491 14944 2374 20404 1530 1439 2693 33774 3481 9700 8479 9676 9128 13348 22057 92843 33990 5417 109238 15467 9980 158326 80385 7810 2281 19872 45616 174134 17573 7870 1370 16016 27241 169413 53766 4649 18656 37819 100631 3062 24670 26468 2626 44036 61828 106191 7692 58135 2861 5819 11281 24892 2 naphthylamine 13472 54259 51556 48208 96402 7465 10987 42400 2747 18944 41648 8379 1027 13220 13591 20545 17059 12776 20328 40927 6302 34316 21675 5317 15265 12397 8860 20692 26978 31117 7866 5208 41913 13466 37272 77162 7153 3295 5529 4869 28903 5187 6503 14807 3448 12089 1950 36575 15762 0 4844 1086 8317 656 25212 15050 1276 8574 5521 7078 8498 988 11377 5681 4064 3682 7643 22438 6024 992 9539 656 398 812 42611 740 3575 219 4486 52476 4835 9036 3541 15797 1426 37889 431 433 28436 10221 222 769 19183 18565 2600 12500 1471 509 4403 7982 67742 22639 1575 10111 12353 40747 1249 11370 55108 936 5470 22859 41561 3187 21329 982 1604 51738 11436 4 Hydroxybutyric acid 5968520 9501280 3934349 6136878 2859971 2995406 8340697 55015 7830075 4388004 4867738 4377189 37280 5958682 3930605 6014511 6443765 3186282 3149643 6946568 29765 8049996 8706426 2497491 3539993 4273707 5287599 2946796 1319199 2359863 3119853 1922601 1090897 1712369 2978518 3757069 3429897 3714722 3946234 2460025 3107745 92197 4961732 4293682 2199028 4068506 75112 3606147 2321986 0 3117065 3475 176293 41256 5376053 3158606 43365 4755352 8693628 3885452 5098177 68105 4672150 30436 39920 6611 2062144 2376932 256938 41737 3203266 32332 38145 61548 4465356 17140 29272 46205 56347 2267205 580819 2563334 5589127 3144590 29515 4195082 42854 9822 4194758 404940 88411 27833 106254 516853 3582629 261641 39509 45047 39733 4104782 4195156 1302647 10437 5859285 532436 2916691 19525 829940 2660521 16484 296937 33987 5252439 25298 3137898 17459 52237 2929933 6740954 4aminobenzaldehyde1 47586 8236 94263 8997 126656 60481 50966 5470 7990 43904 99959 78202 705 104412 92413 49901 54920 49179 67455 10581 1185 214466 69263 77986 163289 62166 162634 103358 170054 10360 48576 82197 129477 60593 113752 96059 56753 160881 169751 85997 101589 5519 50182 135037 82969 88473 1704 15829 111677 0 136078 3039 96341 771 73288 47004 628 95684 171698 92849 103168 926 197729 128501 653 1445 87306 15880 39109 709 72190 1495 5611 467 130892 112678 1835 116 1587 214185 24225 51415 9980 83957 1193 97100 152 908 9526 187224 626 2068 228341 226598 231611 10936 373 729 1191 91026 532142 243111 870 244509 107125 237000 2118 108338 697648 3854 194070 20999 11569 4771 270885 2735 9657 144694 158750 5-Methylcytosine 208996 482717 317514 593581 541732 149951 101477 1533729 1185849 242013 1385077 282265 944 471430 127375 542555 79175 208427 35737 1866363 2366 1437105 206890 27927 60459 88500 343592 69556 324275 619810 189689 85800 395969 42799 307721 589864 172898 640219 743137 163915 789163 178 438678 128616 186117 41311 177 462811 268474 0 46335 84 14571 2033 320998 25852 2449 313674 623242 437777 311830 1539 95282 218247 2570 61 188014 67501 38184 889 11752 166 134 495 499652 1155 156 236 548 40967 68584 90621 36752 31967 2066 11462 658 3040 319707 38631 525 629 97885 51692 54465 16998 1306 1223 14187 272381 35331 7986 274 6466 16440 8075 1107 13682 11923 98 15329 31411 586031 193 17282 435 121407 199398 29809 Aniline1 728879 46448 111303 116333 85783 302339 1027005 373044 231602 177699 333469 283465 3041 148573 1778398 337527 172658 242590 1089495 151499 5888 348976 1039436 1169978 803751 2894268 110278 1663135 27997 155816 315501 290196 35209 275543 783497 94124 780672 164883 228456 380088 32253 10446 140090 709395 505490 1407297 3705 262587 202186 0 1252137 1624 20956 6672 600774 256247 2479 259902 844241 148269 751361 5272 241836 71619 7687 3777 415741 235569 59828 2773 823805 9868 1808 3183 25764 684425 11894 12527 268 474128 52097 291272 97091 182121 765 413590 987 7554 29335 482952 1836 16515 79816 306004 758130 311720 3001 12018 652 1520507 78805 1769406 2450 906739 277713 234355 1423 436573 136996 26739 206431 199252 216625 1259 603050 11661 47626 371023 779836 benzene1 793271 1398213 1309380 467988 1243035 1028650 974862 307515 661759 912154 621429 761429 8532 684871 1411248 780086 286169 1020949 489647 535827 14731 531116 722066 917751 542993 737223 1002241 1206173 1006049 280825 857483 902524 1224296 1376899 449797 927666 830800 1075680 181715 736924 888510 6994 1123285 1250980 761896 587560 2972 439202 997598 0 411626 6156 45987 8063 473878 936088 8943 822711 628538 831288 812195 1212 180155 473846 2883 4431 746742 686812 50781 7224 383031 6517 6303 8098 803356 1641201 2073 383 10839 1189194 372647 701760 48283 509114 3164 260126 214 9376 71286 106934 8652 6954 46886 832117 399442 86617 4756 19013 13239 651498 913875 512735 5585 362433 592900 130635 7469 292555 616617 6126 542034 125474 354266 6607 397378 11104 80720 1077976 898371 benzi(ghi)perylene1 3485 323 2246 777 1408 831 2765 715 1821 1240 560 2617 2232 951 1121 2347 847 730 2226 1855 1170 434 1190 1912 2173 947 1829 1951 30093 330 1941 386 1330 2578 1546 27114 819 4169 820 788 1113 10364 2384 1154 1319 920 1997 912 628 0 1008 7902 595 1076 592 1426 587 384 8956 428 1368 2262 10664 653 376 380 1474 12267 459 542 297 521 448 410 1107 3010 638 476 15190 5405 2015 1866 438 456 505 3949 314 545 586 2577 1681 892 895 1718 1096 544 564 610 988 13975 16962 9527 296 359 7716 446 2012 6887 11354 11063 592 1287 2166 435 10795 3976 2681 23294 9596 cotinine1 12700 2726 235703 390978 1486 22672 3217 158985 592 1986 531 80676 3094 59566 1560 7252 3781 3696 82404 415 155 180642 140573 6086 1568 1843 161557 1574 1730 543 5463 50900 73473 13933 8455 123069 7420 6065 4495 208484 166383 914 4421 160774 6992 3508 707 7584 8541 0 4083 753 152989 251 385071 9243 419 1826 487 3842 22790 364 4071 5895 612 738 5813 126719 7117 3116 10136 130 2247 471 7212 1894 6722 37 953 107897 1958 57994 1179 145927 338 2169 202 1928 439 20504 270 524 3645 4473 2929 7209 626 484 598 6611 260070 23203 1170 158112 7864 83387 490 8612 224471 566 3750 3176 1118 14938 3167 571 5516 23036 228078 Hydroxy methoxy Phenyl Glycol 7984 15258 10402 7615 658 6787 10404 7196 715 10981 4407 9373 1039 14467 11790 14685 11102 9197 3486 1414 1593 1546 7519 7098 6153 11087 6879 3637 679 3763 13922 8462 9157 2225 75 4200 5483 10235 7845 6396 11741 867 5895 2698 6084 6262 984 2110 8014 0 8811 98 10151 1300 10202 4216 1173 10526 7603 9354 11333 1492 11060 8229 333 182 7286 10701 3088 1057 12645 863 1031 899 9563 64 650 158 1223 9941 307 11697 1862 7517 1270 3577 74 388 9679 13225 142 639 1946 11263 462 5438 2559 1015 90 8069 7999 2862 614 14191 3771 468 1078 2328 8434 447 9570 1856 404 1116 12275 355 9985 10522 9869 Methyl Adenine 128514 156218 24682 64386 18539 83593 13175 92743 15371 26693 66638 107535 4369 37892 62813 46135 26058 25886 72107 23308 66 44389 41774 56065 76570 86647 54577 68686 35911 92985 29772 20573 9777 42368 41956 23092 138974 19780 36382 46316 10678 1603 16884 19319 46555 79916 1286 56603 28885 0 19339 10 24994 3763 28633 100730 2348 6349 25129 30126 22273 809 16974 23026 1905 659 40641 22385 46212 2586 60483 261 2785 3472 14865 898 1127 4244 6696 149087 39201 121560 93673 41040 605 133456 12257 1641 48545 46655 8112 574 12396 8428 120622 479231 8192 356 182 17709 15417 38412 3147 20279 588629 96114 697 9648 6619 1748 31005 41428 80091 2778 53926 3853 2765 6305 44452 Methyl methoxyacetate 1524112 2355244 912327 1496966 722647 755912 2069348 1393113 1994104 1098870 1247683 1058019 16086 1559399 1018243 1554185 1701876 829105 742015 1766748 12031 2009797 2154815 595096 857299 1099290 1188709 763246 341982 621539 769231 521610 249239 397038 757764 911388 923856 920304 996726 615448 756929 38442 1216313 1091990 568005 969277 31445 873750 596448 0 803498 251 505806 17174 1384097 751968 17480 1181487 2330827 967501 1237997 29579 1114039 785621 17499 2771 512482 561003 733771 18235 842634 13145 15714 26095 797859 5105 12088 19803 23409 531414 161411 682306 1394562 781840 11969 1023575 18556 4495 1073534 1009984 37951 11243 255123 1304097 898557 562038 16250 18444 15253 919862 1089358 313319 4457 1424790 143199 715704 7623 219535 643122 6465 752844 839015 1315565 9762 774180 7241 856520 684961 1638525 N, N Dimethyl Glycine 69133687 107210255 44592505 68066335 35501425 30751799 100100338 65982111 95004932 51559677 57234381 52339906 432806 77126544 48449048 73292248 76646594 41629847 37817987 80499278 367807 96762481 109413127 26983466 45913249 53095032 58998026 40037939 17476409 28827419 35739770 24096385 13971440 20594022 36296817 44925711 41415652 42623233 49721178 28799807 39169817 1104342 60148485 59640518 22600753 47616535 881977 45719585 27834042 0 37265700 39695 20483872 465794 63507835 41847025 476695 58902665 114762674 45064079 58570338 853371 53053247 37398848 484967 74314 23929361 27053544 31817298 512048 38593091 386531 452041 739378 37108843 181658 323469 525563 377207 27819352 6336858 28464631 62207474 36887732 365021 58285937 484307 119182 46662168 48527508 1088392 337548 11954932 64945051 37268336 23260570 510055 524877 511801 47386658 20700641 15357585 121504 71697493 6243414 38532786 240855 9048502 32083872 178890 35568026 43612467 58385741 273328 37963451 213917 66151215 35379698 75541900 N-methyl L-alanine 17175533 27308299 11351938 18338318 8979060 8283592 23637189 16396597 22027040 13014635 12802766 12485907 121398 17931361 12230579 18063652 19676017 9851936 8298571 20419552 87887 21257352 24809221 7812525 9881180 12552218 14004994 8435972 4195309 6901803 8888843 5964720 3229557 4651722 8550101 11042960 11299466 10952018 11011157 7097967 8910929 269742 13930084 12025643 6260008 12059975 214845 10243327 6856533 0 9380884 11067 6122576 120691 16007336 8991219 127694 13833899 25994003 10988277 14025123 202027 13196201 9096684 115731 21915 6175226 6429321 8121315 122482 9970965 94258 109462 193014 12933968 39855 86420 138442 166016 6438107 1985649 8153465 15677501 9281047 85025 11258548 130809 30006 12616015 11490324 254071 78811 3101693 15947460 10516588 6753453 111357 125932 109149 11325087 13069610 4098152 30841 17590133 1775831 8509036 55168 2988109 8094324 45320 8865318 9592350 15155954 73462 9006040 47932 15907298 8351884 18303299 o-toluidene2 25580 4812 18542 2204 15823 12349 13277 2188 2133 4759 2330 8311 33 18384 6982 3814 3752 14860 17184 1804 70 2556 18217 4129 7922 17697 20494 5770 12434 2012 21008 13065 17596 2252 1942 3352 6556 43000 2362 7240 22992 179 6228 33506 21609 6679 32 2243 13894 0 6231 107 2295 5 9377 20444 246 7046 1762 14699 8719 152 12213 4309 24 35 10060 19202 3420 191 4213 74 480 96 13118 21665 31 31 39 12643 3946 6347 5359 1948 68 19925 60 220 2909 8174 12 124 10102 6604 4406 20802 83 80 154 21189 21983 10460 15 8822 1570 4908 57 6806 9150 175 4757 28940 1369 156 2754 51 8554 15004 5860 S-(5'-Adenosyl)-L-methionine 701827 24906 13510 70193 15908 35552 118101 31069 5811 18373 11355 12362 309948 156423 141603 109899 12454 20743 60091 61915 187917 10287 92377 12787 21164 14919 47476 26953 66819 8208 35243 38392 17118 57556 437 18331 15255 17842 1896 235603 586986 331455 88961 338340 442959 17344 314068 2213 60464 34744 2225579 2215974 7591199 891516 374024 4431933 18306 50945 10653 311531 662901 335118 2218483 56567 3316593 441629 111627 2891387 4818819 30553 256890 2432161 7468730 1864321 2860 3385386 3118132 1845483 496929 274 32919 31556 187991 542342 143812 3362233 3286547 33981 2585386 3311864 3276755 2238022 2356944 101837 1587129 3311635 3831791 5759838 132654 316103 16673 3394301 168015 33239 44935 492497 33157 22732 2219370 2247865 3302508 32390 33123574 39815 2230381 2299811 106682 286635 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG ID 4 Hydroxybutyric acid C00989 S-(5'-Adenosyl)-L-methionine C00019 benzene1 C01407 cotinine1 1 methyl L-histidine C01152 o-toluidene2 C14403 5-Methylcytosine C02376 Aniline1 C00292 N-methyl L-alanine C03065 N, N Dimethyl Glycine C01026 benzi(ghi)perylene1 C14318 Methyl methoxyacetate C14601 Methyl Adenine C02216 2 naphthylamine C02227 1 naphthylamine C14790 4aminobenzaldehyde1 C00261 1 naphthylamine2 C14790 Hydroxy methoxy Phenyl Glycol C05594 METABOLITES_END #END