#METABOLOMICS WORKBENCH boryana_ptrva_20210915_064127_mwtab.txt DATATRACK_ID:2840 STUDY_ID:ST001978 ANALYSIS_ID:AN003227 PROJECT_ID:000000 VERSION 1 CREATED_ON October 5, 2021, 2:11 pm #PROJECT PR:PROJECT_TITLE Gene-therapy enhances CSF’s anti-oxidative activity to mitigate chemotherapy PR:PROJECT_TITLE side effects PR:PROJECT_TYPE Anti-oxidative Metabolism Measurement in CSF of MTX-treated mice under gene PR:PROJECT_TYPE therapy by quantitative LC/MS method (part V) PR:PROJECT_SUMMARY In order to test the protective activity of SOD3 levels on the redox state of PR:PROJECT_SUMMARY the CSF of MTX-treated mice, targeted metabolomics on CSF was employed at PR:PROJECT_SUMMARY different timepoints after treatment, on mice of both sexes, at various levels PR:PROJECT_SUMMARY of impacted hSOD3 expression. PR:INSTITUTE Boston Childrens Hospital PR:DEPARTMENT Pathology PR:LABORATORY Naama Kanarek PR:LAST_NAME Petrova PR:FIRST_NAME Boryana PR:ADDRESS 300 Longwood Av, Boston, MA, 2115, USA PR:EMAIL boryana.petrova@childrens.harvard.edu PR:PHONE 6173557433 #STUDY ST:STUDY_TITLE Anti-oxidation metabolism measurement in mammalian cells and tissues by ST:STUDY_TITLE quantitative LC/MS method (V) ST:STUDY_SUMMARY Anti-oxidation metabolism measurement in human patient CSF by quantitative LC/MS ST:STUDY_SUMMARY method. ST:INSTITUTE Boston Children's Hospital, Harvard Medical School ST:LAST_NAME Petrova ST:FIRST_NAME Boryana ST:ADDRESS 300 Longwood Ave ST:EMAIL boryana.petrova@childrens.harvard.edu ST:PHONE 6173557433 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENDER Male and female #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - human CSF 1 Factor:N9 RAW_FILE_NAME=20210109_QEF1_HILIC_AJ_CSFpatients20_AJ381; other=20ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 2 Factor:NJ3 RAW_FILE_NAME=20210109_QEF1_HILIC_AJ_CSFpatients20_AJ382; other=20ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 3 Factor:patient2_1 6/10/07 RAW_FILE_NAME=20210109_QEF1_HILIC_AJ_CSFpatients20_AJ383; other=10ul +10ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 4 Factor:patient2_2 6/11/07 RAW_FILE_NAME=20210109_QEF1_HILIC_AJ_CSFpatients20_AJ384; other=10ul +10ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 5 Factor:patient2_3 4/22/08 RAW_FILE_NAME=20210109_QEF1_HILIC_AJ_CSFpatients20_AJ385; other=10ul +10ul CSF; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 6 Factor:patient4_1 8/31/10 RAW_FILE_NAME=20210109_QEF1_HILIC_AJ_CSFpatients20_AJ386; other=20ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 7 Factor:patient4_2 6/11/11 RAW_FILE_NAME=20210109_QEF1_HILIC_AJ_CSFpatients20_AJ387; other=20ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 8 Factor:patient4_3 7/9/11 RAW_FILE_NAME=20210109_QEF1_HILIC_AJ_CSFpatients20_AJ388; other=20ul CSFin 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 9 Factor:patient12_1 12/5/02 RAW_FILE_NAME=20210109_QEF1_HILIC_AJ_CSFpatients20_AJ389; other=10ul +10ul in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 10 Factor:patient12_2 1/16/03 RAW_FILE_NAME=20210109_QEF1_HILIC_AJ_CSFpatients20_AJ390; other=10ul +10ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 11 Factor:patient12_3 5/23/03 RAW_FILE_NAME=20210109_QEF1_HILIC_AJ_CSFpatients20_AJ391; other=10ul +10ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 12 Factor:patient13_1 12/29/11 RAW_FILE_NAME=20210109_QEF1_HILIC_AJ_CSFpatients20_AJ392; other=10ul +10ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 13 Factor:patient13_2 4/28/14 RAW_FILE_NAME=20210109_QEF1_HILIC_AJ_CSFpatients20_AJ393; other=10ul +10ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 14 Factor:patient13_3 7/16/14 RAW_FILE_NAME=20210109_QEF1_HILIC_AJ_CSFpatients20_AJ394; other=10ul +10ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 15 Factor:N25 RAW_FILE_NAME=20210109_QEF1_HILIC_AJ_CSFpatients20_AJ395; other=20ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 16 Factor:N55 RAW_FILE_NAME=20210109_QEF1_HILIC_AJ_CSFpatients20_AJ396; other=20ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 17 Factor:N58 RAW_FILE_NAME=20210109_QEF1_HILIC_AJ_CSFpatients20_AJ397; other=20ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 18 Factor:N61 RAW_FILE_NAME=20210109_QEF1_HILIC_AJ_CSFpatients20_AJ398; other=20ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 19 Factor:N66 RAW_FILE_NAME=20210109_QEF1_HILIC_AJ_CSFpatients20_AJ399; other=20ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 20 Factor:N75 RAW_FILE_NAME=20210109_QEF1_HILIC_AJ_CSFpatients20_AJ400; other=20ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 21 Factor:N88 RAW_FILE_NAME=20210109_QEF1_HILIC_AJ_CSFpatients20_AJ402; other=20ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 22 Factor:N91 RAW_FILE_NAME=20210109_QEF1_HILIC_AJ_CSFpatients20_AJ403; other=20ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 23 Factor:N93 RAW_FILE_NAME=20210109_QEF1_HILIC_AJ_CSFpatients20_AJ434; other=20ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QCa Factor:- RAW_FILE_NAME=20210109_QEF1_HILIC_AJ_CSFpatients20_AJ434_pool1x_a; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QCb Factor:- RAW_FILE_NAME=20210109_QEF1_HILIC_AJ_CSFpatients20_AJ434_pool1x_b; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QCc Factor:- RAW_FILE_NAME=20210109_QEF1_HILIC_AJ_CSFpatients20_AJ434_pool1x_c; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QCd Factor:- RAW_FILE_NAME=20210109_QEF1_HILIC_AJ_CSFpatients20_AJ434_pool1x_d; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/3 dilution Factor:- RAW_FILE_NAME=20210109_QEF1_HILIC_AJ_CSFpatients20_AJ435_pool03x; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/10 dilution a Factor:- RAW_FILE_NAME=20210109_QEF1_HILIC_AJ_CSFpatients20_AJ436_pool01x_a; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/10 dilution b Factor:- RAW_FILE_NAME=20210109_QEF1_HILIC_AJ_CSFpatients20_AJ436_pool01x_b; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - blank 1 Factor:- RAW_FILE_NAME=20210109_QEF1_HILIC_AJ_CSFpatients20_blank1; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - blank 2 Factor:- RAW_FILE_NAME=20210109_QEF1_HILIC_AJ_CSFpatients20_blank2; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - blank 3 Factor:- RAW_FILE_NAME=20210109_QEF1_HILIC_AJ_CSFpatients20_blank3; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - blank 4 Factor:- RAW_FILE_NAME=20210109_QEF1_HILIC_AJ_CSFpatients20_blank4; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 24 Factor:N95 RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_AJ405; other=20ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 25 Factor:L1-1 RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_AJ406; other=20ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 26 Factor:L1-2 RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_AJ407; other=20ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 27 Factor:L1-3 RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_AJ408; other=20ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 28 Factor:L1-4 RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_AJ409; other=20ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 29 Factor:L1-5 RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_AJ410; other=20ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 30 Factor:L2-1 RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_AJ411; other=20ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 31 Factor:L2-2 RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_AJ412; other=20ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 32 Factor:L3-1 RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_AJ413; other=20ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 33 Factor:L3-2 RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_AJ414; other=20ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 34 Factor:L3-3 RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_AJ415; other=20ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 35 Factor:L3-4 RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_AJ416; other=20ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 36 Factor:L3-5 RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_AJ417; other=20ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 37 Factor:L4-1 RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_AJ418; other=20ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 38 Factor:L4-2 RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_AJ419; other=20ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 39 Factor:L5-1 RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_AJ420; other=20ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 40 Factor:L5-2 RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_AJ421; other=20ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 41 Factor:L6-1 RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_AJ422; other=20ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 42 Factor:L6-2 RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_AJ423; other=20ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 43 Factor:L6-3 RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_AJ424; other=20ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 44 Factor:L7-1 RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_AJ425; other=20ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 45 Factor:L7-2 RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_AJ426; other=20ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 46 Factor:L8-1 RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_AJ427; other=20ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 47 Factor:L8-2 RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_AJ428; other=20ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 48 Factor:L9-1 RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_AJ429; other=20ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 49 Factor:L9-2 RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_AJ430; other=20ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 50 Factor:L9-3 RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_AJ431; other=20ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 51 Factor:L10-1 RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_AJ432; other=20ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - human CSF 52 Factor:L10-2 RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_AJ433; other=20ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - mouse CSF 1 Factor:mouse control RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_AJ437; other=20ul CSF in 160A+40B+Ellmans FB resup in H20; other=New Ascorbate AB extraction buffer isoAAs GSH aminopterin QReSS; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QC 1a Factor:- RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_AJ438_pool1x_a; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QC 1b Factor:- RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_AJ438_pool1x_b; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QC 1c Factor:- RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_AJ438_pool1x_c; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QC 1d Factor:- RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_AJ438_pool1x_d; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QC 1e Factor:- RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_AJ438_pool1x_e; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QC 1e-1 Factor:- RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_AJ438_pool1x_e_20210112160513; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/3 dilution 1a Factor:- RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_AJ439_pool03x; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/10 dilution 1a Factor:- RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_AJ440_pool01x_a; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - pooled sample QC 1/10 dilution 1b Factor:- RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_AJ440_pool01x_b; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - blank 1-1 Factor:- RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_blank1; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - blank 1-2 Factor:- RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_blank2; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - blank 1-3 Factor:- RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_blank3; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - blank 1-4 Factor:- RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_blank4; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - blank 1-5 Factor:- RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_blank5; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - blank 1-6 Factor:- RAW_FILE_NAME=20210110_QEF1_HILIC_CSFPatients_20_part2_blank6; other=-; other=-; chromatography=HILIC SUBJECT_SAMPLE_FACTORS - blank 5 Factor:- RAW_FILE_NAME=20210109_QEF1_HILIC_AJ_CSFpatients20_blank5; other=-; other=-; chromatography=HILIC #COLLECTION CO:COLLECTION_SUMMARY De-identified CSF samples from both central nervous system (CNS) lymphoma CO:COLLECTION_SUMMARY patients and non-chemotherapy exposed controls were obtained by Dr. Eric Wong CO:COLLECTION_SUMMARY (BIDMC) under BIDMC Institutional Review Board (IRB)-approved protocols and CO:COLLECTION_SUMMARY analyzed under BCH IRB-approved protocols. Samples were aliquoted and stored at CO:COLLECTION_SUMMARY −80°C until use. CO:SAMPLE_TYPE CSF #TREATMENT TR:TREATMENT_SUMMARY No treatment + buffers from study design, patient IDs match protocol TR:TREATMENT_SUMMARY description. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY CSF injected into a ZIC-pHILIC 150 × 2.1 mm (5 µm particle size) SP:SAMPLEPREP_SUMMARY column (EMD Millipore) operated on a Dionex UltiMate 3000 UPLC system (Thermo SP:SAMPLEPREP_SUMMARY Fisher Scientific). Chromatographic separation was achieved using the following SP:SAMPLEPREP_SUMMARY conditions: buffer A was acetonitrile; buffer B was 20 mM ammonium carbonate, SP:SAMPLEPREP_SUMMARY 0.1% ammonium hydroxide. Gradient conditions were: linear gradient from 20% to SP:SAMPLEPREP_SUMMARY 80% B; 20–20.5 min: from 80% to 20% B; 20.5–28 min: hold at 20% B. The SP:SAMPLEPREP_SUMMARY column oven and autosampler tray were held at 25 °C and 4 °C, SP:SAMPLEPREP_SUMMARY respectively. The MS data acquisition was on a QExactive benchtop orbitrap mass SP:SAMPLEPREP_SUMMARY spectrometer equipped with an Ion Max source and a HESI II probe and was SP:SAMPLEPREP_SUMMARY performed in a range of m/z= 70–1000, with the resolution set at 70,000, the SP:SAMPLEPREP_SUMMARY AGC target at 1x106, and the maximum injection time (Max IT) at 20 msec. For SP:SAMPLEPREP_SUMMARY tSIM scans, the resolution was set at 70,000, the AGC target was 1x105, and the SP:SAMPLEPREP_SUMMARY max IT was 100 msec. Relative quantitation of polar metabolites was performed SP:SAMPLEPREP_SUMMARY with TraceFinder 4.1 (Thermo Fisher Scientific) using a 5 ppm mass tolerance and SP:SAMPLEPREP_SUMMARY referencing an in-house library of chemical standards. Pooled samples and SP:SAMPLEPREP_SUMMARY fractional dilutions were prepared as quality controls and only those SP:SAMPLEPREP_SUMMARY metabolites were taken for further analysis, for which the correlation between SP:SAMPLEPREP_SUMMARY the dilution factor and the peak area was >0.95 (high confidence metabolites). SP:SAMPLEPREP_SUMMARY Normalization for biological material amounts was based on the total integrated SP:SAMPLEPREP_SUMMARY peak area values of high-confidence metabolites within an experimental batch SP:SAMPLEPREP_SUMMARY after normalizing to the averaged factor from all mean-centered chromatographic SP:SAMPLEPREP_SUMMARY peak areas of isotopically labeled amino acids internal standards (Cambridge SP:SAMPLEPREP_SUMMARY Isotope Laboratories). The data were Log transformed and Pareto scaled for SP:SAMPLEPREP_SUMMARY MetaboAnalyst-based statistical or pathway analysis (41). We profiled 200 SP:SAMPLEPREP_SUMMARY metabolites, 85 of which were detected in CSF and passed our quality control SP:SAMPLEPREP_SUMMARY protocol. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Q Exactive Orbitrap CH:COLUMN_NAME EMD Millipore ZIC-HILIC (100 x 2.1 mm, 3.5 um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Exactive Plus Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS Xcalibur + Tracefinder #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS ppm MS_METABOLITE_DATA_START Samples human CSF 25 human CSF 26 human CSF 27 human CSF 28 human CSF 29 human CSF 30 human CSF 31 human CSF 32 human CSF 33 human CSF 34 human CSF 35 human CSF 36 human CSF 37 human CSF 38 human CSF 39 human CSF 40 human CSF 41 human CSF 42 human CSF 43 human CSF 44 human CSF 45 human CSF 46 human CSF 47 human CSF 48 human CSF 49 human CSF 50 human CSF 51 human CSF 52 mouse CSF 1 pooled sample QC 1a pooled sample QC 1b pooled sample QC 1c pooled sample QC 1d pooled sample QC 1e pooled sample QC 1e-1 pooled sample QC 1/3 dilution 1a pooled sample QC 1/10 dilution 1a pooled sample QC 1/10 dilution 1b blank 1 blank 2 human CSF 1 human CSF 2 human CSF 3 human CSF 4 human CSF 5 human CSF 6 human CSF 7 human CSF 8 human CSF 9 human CSF 10 human CSF 11 human CSF 12 human CSF 13 human CSF 14 human CSF 15 human CSF 16 human CSF 17 human CSF 18 human CSF 19 human CSF 20 human CSF 21 human CSF 22 human CSF 24 human CSF 23 pooled sample QCa pooled sample QCb pooled sample QCc pooled sample QCd pooled sample QC 1/3 dilution pooled sample QC 1/10 dilution a pooled sample QC 1/10 dilution b blank 1-1 blank 1-2 blank 1-3 blank 1-4 blank 1-5 blank 1-6 blank 3 blank 4 blank 5 Factors Factor:L1-1 Factor:L1-2 Factor:L1-3 Factor:L1-4 Factor:L1-5 Factor:L2-1 Factor:L2-2 Factor:L3-1 Factor:L3-2 Factor:L3-3 Factor:L3-4 Factor:L3-5 Factor:L4-1 Factor:L4-2 Factor:L5-1 Factor:L5-2 Factor:L6-1 Factor:L6-2 Factor:L6-3 Factor:L7-1 Factor:L7-2 Factor:L8-1 Factor:L8-2 Factor:L9-1 Factor:L9-2 Factor:L9-3 Factor:L10-1 Factor:L10-2 Factor:mouse control Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:N9 Factor:NJ3 Factor:patient2_1 6/10/07 Factor:patient2_2 6/11/07 Factor:patient2_3 4/22/08 Factor:patient4_1 8/31/10 Factor:patient4_2 6/11/11 Factor:patient4_3 7/9/11 Factor:patient12_1 12/5/02 Factor:patient12_2 1/16/03 Factor:patient12_3 5/23/03 Factor:patient13_1 12/29/11 Factor:patient13_2 4/28/14 Factor:patient13_3 7/16/14 Factor:N25 Factor:N55 Factor:N58 Factor:N61 Factor:N66 Factor:N75 Factor:N88 Factor:N91 Factor:N95 Factor:N93 Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- Factor:- tyrosine-13C9-15N 136897771 216552248 128223525 128996742 135209870 78871608 79693591 66050514 72495618 88383366 79378671 77221133 87766449 76496879 72120377 57694122 87470129 95823839 75634549 66678783 71655899 70050023 74902281 80241976 63799058 82822240 71798122 57006584 134427887 88223695 87106535 85598904 87503669 89991984 92086409 42256975 11556840 13857760 N/F N/F 156725762 135052400 159180412 158123497 189966325 169241898 113687674 153787119 136595550 143797937 154936355 147334012 154279768 147878821 172470457 169914410 140937223 172032514 186579597 156154146 175124286 164715456 165449625 180924716 184319393 178362416 176830317 174588263 134692003 168535855 151739287 N/F N/F N/F N/F N/F N/F N/F N/F N/F GSSG N/F N/F N/F N/F 19878 164435 509961 548706 1080284 957198 1204539 166863 N/F N/F N/F N/F N/F 1037440 N/F N/F N/F N/F N/F 67111 N/F N/F N/F N/F 1202555 100715 149161 150873 153931 131306 170711 54693 N/F N/F N/F N/F N/F N/F N/F N/F N/F 315285 N/F 3116689 1557734 1457964 1183043 N/F N/F N/F N/F N/F 65754 N/F 50413 166410 67626 51685 N/F 97997 N/F N/F 97756 N/F 111506 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F serine 8587941 6061336 7940008 7418864 8663428 13724770 12295086 12879639 11117993 9127988 12412976 14607489 9157630 8688603 7519291 7496355 10929842 13390181 9520967 13686381 9617884 8847872 8818001 7933572 7767735 11738303 6547598 4918647 12015342 9828425 9687433 10568452 9649538 10562619 9765017 3526407 848999 906775 N/F N/F 7665860 14325964 7485869 8340480 4497586 9362172 8483342 13444204 12733105 11902760 11885330 9211552 9549802 8385879 5933305 8382946 8410077 8969608 8650397 9470151 7187256 8436573 6781176 9830111 8073199 8210193 8620921 8563528 8147928 9426496 9289348 N/F N/F N/F N/F N/F N/F N/F N/F N/F histidine-13C6-15N3 636496671 556334053 543924873 445656647 474377175 371958576 375318727 308391889 306635162 293311643 259761072 193061973 304746807 293387781 306865810 326232974 344337411 367082935 363191269 229387480 239650115 340134649 284811777 305528813 320629966 309080864 260933377 215103745 357655105 353372669 348314862 355228517 361429401 357735700 351434132 178786991 51337606 63185733 N/F N/F 547285089 521823754 593718695 569086578 600304203 637601768 432873653 692588192 551767224 596091767 570669132 573458478 586869428 561520373 672787524 549911861 549265483 621262665 679331439 534976561 589378694 534582046 587019913 687273681 579574553 542205569 553126648 555659867 559492732 620151427 607128655 N/F N/F N/F N/F N/F N/F N/F N/F N/F Nicotinic Acid N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F leucine-13C6-15N 73421592 133680886 70277861 66439303 63690317 43820312 43674852 40655668 38096228 48131368 36829045 36621479 38375718 36687989 36583543 36566918 41980288 42785676 40712355 26436536 34712190 33430602 36643933 35649182 34469875 36100869 35814088 29561474 71915187 41675485 42452922 40677030 44461159 44054020 43135968 18474230 3963020 5128987 N/F N/F 66876106 69992214 74790709 75388721 131753675 79555167 69366093 89840864 74106848 76331830 61673331 71690580 71781540 72546687 145152334 91423691 73063427 83144106 91757421 76061073 86639975 74654319 148039100 79418594 88673664 91426798 92990227 93235767 73575994 82434343 71766122 N/F N/F N/F N/F N/F N/F N/F N/F N/F GSH-13C2_15N N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F ATP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F NAD+ N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F taurine 12690007 1858462 15938463 15855316 18722988 22328044 27904475 44612801 26613020 16256257 34119305 66770405 16294771 19392869 8232173 24766823 18178855 26891996 12733454 19218237 24036343 18320500 19872710 16932359 12312042 26459905 11095185 12099516 292945226 30070943 30557966 32535914 31173503 30562352 30559377 12296547 5009425 5194270 559884 467663 13834511 19474156 13908446 14675660 1463196 19941307 47300871 30192216 45982941 35405685 35111908 21010484 20516082 20010511 1861841 22244701 16871323 19699884 12078019 19468679 22205456 17974745 1847693 26895360 21631261 21660901 21016531 20145857 16149234 20324205 18199722 N/F 123435 48856 N/F 61336 411049 N/F N/F N/F proline 28795892 7125069 21933732 65634053 83587807 42955981 32933100 361896543 92526492 50245246 164096748 586521278 29960271 25202529 28103080 24400195 58181670 144988897 72686487 106772990 63395184 49655233 85163692 97513885 69832926 177432055 23823469 34217968 81428286 97502738 100593640 99210072 102870016 100823510 103483645 36747070 9295421 11664601 N/F N/F 66730812 153201179 42017072 37591412 5122995 15947836 962279935 19227755 409882076 224437258 212357956 147464474 83118092 54593507 14368051 27641631 17419728 25822837 37271309 26818494 23265440 24218474 16040618 44893795 27493779 27594246 28649255 27805570 16350262 26059026 23432478 N/F N/F N/F N/F N/F N/F N/F N/F N/F NADH N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F valine 30346880 10803627 26123598 44246998 33242529 30208419 25258186 44365551 26876831 27045942 30839023 57964802 39513837 53374240 26468672 42940134 38613179 43708731 21924236 53717322 64454685 34478706 32312193 37327997 26141308 61969990 34922630 28085262 11919701 37819270 42788745 53239503 40253262 45954896 33930979 12842432 N/F 6080392 N/F N/F 61361707 60729975 37225853 38748857 9514029 39182099 109651610 27474778 60932186 47835824 53189865 63362050 44221078 40714458 N/F 40800597 29974818 29555333 33449675 34072638 44644659 26057519 N/F 44224432 40101809 42000680 38122305 43174992 20946217 40946363 24890256 N/F N/F N/F N/F N/F N/F N/F N/F N/F CTP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F alanine 419197643 45487511 341242090 400312198 382674422 451402757 405003934 377867595 376602575 188007833 435046759 517464514 461606910 432384508 398376543 378349834 593640581 679238886 309713299 468669441 728312380 390980063 457235529 432889119 406898428 479037900 303725765 N/F 474182638 425396018 418667533 425591695 420686227 421263167 442074510 141527926 48832188 48737567 146617 263442 381148443 230219121 420176429 392860836 39651680 413550284 420288318 332713884 368411176 292176143 391877453 386480817 360540584 362871373 47620573 381895842 353941803 342573340 302624106 454912728 348190044 N/F 48498793 358676107 400645974 372246508 384325372 382760309 360356215 331868018 320184399 82321 25365 38016 29511 N/F 263106 N/F N/F N/F GTP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F phenylalanine 573096008 55717310 374320272 577115024 742998718 618315837 350594339 1363594515 478707356 221954739 518618332 760765587 424003417 343778836 978662701 456981109 594540393 706219346 422528681 451750965 890405954 537021671 490938920 543685143 602892373 674330787 298219317 397152744 235180192 561243561 549338115 532139329 547875561 572196850 566677843 299597085 90880486 109764177 N/F N/F 385380423 379963400 623753965 654319966 52464501 1075413116 2356023598 2088452557 1506526262 1305613347 644931316 764602067 647775572 638589753 53743928 408071295 344235793 614034253 327990536 370937706 389756281 359068858 60674385 502073647 412145316 397647316 386773241 399374188 326375767 579434452 587683577 N/F N/F N/F 945534 342523 N/F N/F N/F N/F arginine-13C6-15N4 327114633 579467476 331530122 199166698 219514857 243844381 236627567 150512305 189753170 246611613 190252576 158596890 200479985 190764241 199510636 193807008 220721092 192207964 217759716 143337556 139894290 223972456 181449808 185404999 191051407 224027375 196139135 154904993 358699084 235395222 216534373 232585492 214701892 221141521 224287481 134314976 68951131 67041072 N/F N/F 337503526 500683563 356045210 334255562 500065733 376065647 270861243 373293691 306278155 332860387 346411327 374039278 389483456 352450544 353555021 386610971 449909833 394136552 410081524 384140263 383726259 365124857 383677337 391464261 389909005 372352801 406134755 385824903 412041100 364019876 356606803 N/F N/F N/F N/F N/F N/F N/F N/F N/F histidine 1048850713 89481876 687685879 816672389 949960024 723386171 804270830 1548277837 1032116249 580177734 1249083198 1358125960 802010812 786304465 681003629 815144655 960070498 409898693 556497261 902037947 1186154862 809294873 972023742 1154741970 993243826 1246140016 614108630 711188955 374532013 920629283 898495751 922416960 924165520 920652211 911843475 379772313 129914112 168755495 N/F N/F 762429667 632748201 1014722747 1029214284 91592793 1130452388 1962059614 1245218572 1628120703 1185189960 1507387179 1140044204 1364013883 1042702583 97593915 1009291398 832157698 1278153890 954483775 1085939489 827112209 1008021551 111114670 1226937338 1031993047 974844883 994302715 1020151244 827768894 1280147212 1234305684 N/F N/F N/F N/F N/F N/F N/F N/F N/F tyrosine 183116682 20923907 83277971 170618773 194023096 165024064 119217259 259578105 280354551 120134510 276922321 372693471 147154798 143160255 151515043 143715238 175313305 261018311 234899470 186809027 283282493 126043589 152108718 179685550 133126516 215924346 115982264 132990184 92096681 177730817 174874535 172032607 178082672 181347094 181066612 84821965 23182868 29395088 N/F N/F 154896271 114646862 217864162 219864089 19748905 263366256 532049754 369031289 314623502 300809705 257253001 246298544 204701065 154288803 20324052 90805854 108482821 152267634 162463237 165179657 235892046 95641068 21332323 233253688 98723818 96260098 93272673 93267921 106175576 147192410 136299458 N/F N/F N/F 217167 N/F N/F N/F N/F N/F GMP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F leucine 68352633 13886638 61108016 93342280 102980079 62672825 79431150 106687851 53536715 34260051 89541038 76183739 60474192 60643472 64706467 180196700 69414598 80472505 55847731 96676291 139473074 71661423 73750899 67163635 66613311 87106979 54600248 76457722 47565834 78995773 78996393 70809975 75512162 77518149 77145202 29236279 6199714 5465216 N/F N/F 76844186 71859157 73072602 79396618 13003785 57359293 274357937 75541871 116890607 86033281 75911437 127004186 60627677 60302083 16515596 86655781 55865779 69775085 82945203 64797440 66737327 89219998 17487070 98798661 88595834 86279038 88457463 85043303 57466645 69246993 71001374 N/F N/F N/F N/F N/F N/F N/F N/F N/F methionine-13C5-15N 103668462 164352653 94555175 81108973 95076310 53060643 53568521 56237224 54905810 70053583 57807762 57190359 63397913 54351947 52705694 51524157 68841892 62645577 55179019 59506210 47054552 48163772 54496724 60451758 46940855 62551230 53747599 41586754 98683507 67820088 69952152 64398340 68996969 68476232 70871295 29925317 11335836 13579699 N/F N/F 143052315 131383788 136777760 138167930 147881161 141007288 112999758 108783829 141229310 129959453 123530637 133248867 135389812 121581807 25242979 149768758 120106758 142371754 176975706 121620330 162527658 131784021 26646267 164148474 162674623 154000106 163050388 149426919 111020444 138812882 122734095 N/F N/F N/F N/F N/F N/F N/F N/F N/F isoleucine 27402569 4501772 22837165 25196034 43010418 30079157 29474810 44395674 22936039 9968091 18302950 37857083 34558515 26611395 28156075 35229560 40501078 32518414 42430022 53629321 56763114 24782830 27457738 37795813 31335394 54261666 18749890 29677073 21832827 32262041 32556263 33751204 34710268 35029451 31025727 9939198 2410067 2183070 N/F N/F 45184891 46416191 32692419 33733416 3175100 20375304 154495929 21840318 60010913 48812558 36962217 65587557 31151850 35581779 N/F 39522762 26044293 33977386 38738797 30594325 24123773 32702757 N/F 37251114 40494846 40188446 40976895 42594906 23121764 34041172 26828076 N/F N/F N/F N/F N/F N/F N/F N/F N/F proline-13C5-15N 512816900 614902575 487166712 458609295 484328314 311341218 309781917 287911525 300863662 335679038 301502317 269854888 332189185 301134340 292826508 268392362 342454902 382291749 289571148 267917305 287727639 296394373 287257352 314530593 275004252 328850982 270680243 213056870 521635543 348758480 349637304 337749624 352165330 352339762 350259907 139646057 39920040 45081956 N/F N/F 551428334 540769069 593304660 553404861 534132471 614003289 402471264 583564029 525418222 548625469 570658826 565871600 549107842 537433359 395430566 588432505 542995266 586822780 641201421 554574620 600487462 569591914 384163484 630835213 613445728 608038631 607366267 591272919 519694490 597240586 550516247 N/F N/F N/F N/F N/F N/F N/F N/F N/F methionine 34731058 2773445 28250217 27496524 68655119 52071125 33484887 49742219 31903538 23690826 46948730 80365398 43570844 33319116 31113465 44776301 35902215 39548122 43236855 40422964 83814189 18554036 23292546 37990935 20946498 75623066 15047468 24231319 71559209 42839814 43700422 40701071 43801638 43451587 44630776 18882007 6984584 8297354 N/F N/F 35944672 39395571 46724615 54923750 2356817 41453460 192094909 26115976 77225197 67203958 45026856 95442691 49718021 36293841 N/F 31233576 9792810 37453105 58538690 27245730 56618232 35217183 N/F 73821853 32161389 30133261 33242135 30594548 8910849 37782598 32892002 N/F N/F N/F 31175 N/F N/F N/F N/F N/F "glutamate-13C5,15N" 11515481 13302015 11775261 11693954 11446209 7160128 6837889 6503666 6571527 6942029 6694353 7475107 6506316 7053675 5683339 6300790 8798630 7902685 6391523 5463049 6603384 6685932 6700417 6681662 6326568 8129693 5634708 4570532 12075283 7889042 7868823 7883557 7846382 7755618 7946577 3053832 993626 1041773 N/F N/F 11736376 13346610 13337394 12154607 11179838 12493263 12148121 12274490 13097112 12533808 12705053 12474121 11940769 11370308 12776953 12166853 11849458 11959591 13206899 12406240 11774553 11779583 12209354 12770811 13096553 12763950 12000545 12478502 11118048 13002329 11960861 N/F N/F N/F N/F N/F N/F N/F N/F N/F lysine 141045812 23787669 113747436 124805847 137566027 142512822 151585101 142768591 154387081 82219611 151319332 204885523 101070086 101673538 101265515 112053573 178123523 184122527 127738027 166582475 191459662 149317500 182109455 173582190 128904439 178812773 115454362 103669786 289739268 161234791 143664937 151172553 148498129 152268436 150467608 62104239 23959474 23204391 56154 40586 132875740 108565766 159072693 159442900 17236937 155201950 312249698 149407619 164960340 158913486 162817814 154060900 125528421 120173287 8059794 133335152 105783018 133316110 113993241 121114984 154798992 115183656 9592843 172446131 134696572 127506784 146160224 132675758 99309527 125249290 123668938 101222 236226 N/F 445484 308518 42127 N/F N/F N/F lactic_acid 2065275268 130435986 1203761456 1222641022 1473553469 2842783569 1823370885 1972410636 1351665440 818531420 2170620707 2954338648 1504976646 1459883600 2192022626 1525183226 1819840393 3334275551 1572318825 1212028491 2924806357 1818541663 1885619620 1442364630 1547977233 1456034217 1018875151 1035893069 3151216541 1676768423 1648681230 1845349601 1846688615 1734936521 1814176781 912709378 426290908 381767188 N/F 622907 1530586404 1028979721 2005922002 2150029960 120229102 2244332988 3648048480 1874992561 2081645692 1626201975 1524345483 1558219325 1381547246 1244974916 118298836 1384002301 1037399734 1424529927 1466739785 1258882343 1072351292 1310918966 123681771 1356929535 1336070433 1331349925 1331833844 1279024026 1052662621 1502866250 1477413537 N/F N/F N/F N/F N/F N/F N/F N/F N/F NADPH 28757 N/F 27227 N/F 72683 55822 31687 161099 N/F 28069 30094 24034 27446 N/F 39295 44162 49375 58060 56241 43887 30028 N/F 51947 N/F 31713 N/F 112518 67328 N/F 75329 39856 42705 23060 N/F 34228 17185 N/F 30149 N/F N/F 43335 55208 N/F 47404 N/F 52140 N/F N/F 38082 34278 115484 N/F N/F 50775 N/F 71131 67586 N/F N/F N/F N/F 76116 22753 22406 70917 N/F N/F 70265 N/F 19117 N/F N/F N/F N/F N/F N/F 10188 N/F N/F N/F GSH_Ellmans N/F N/F N/F N/F 67168 N/F 111238 294626 362518 232176 238098 1554304 N/F 36794 85483 N/F 124638 527477 N/F 335096 N/F N/F N/F 82851 185739 645345 30906 29811 4058186 258058 179210 251520 223134 149851 220838 24103 N/F N/F N/F N/F N/F N/F N/F N/F N/F 139419 N/F 862585 64441 68919 N/F 65664 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 129907 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F niacinamide 4965353 3190831 5847167 9417656 8291195 8968866 8898047 8791081 6863044 5146699 7096264 5056016 9398955 7199327 6149444 16982206 16529114 10127126 7910446 26203869 7288701 10512040 5299265 69802481 25690555 10113771 3388305 3035085 265167520 18235343 19598584 19352506 19556825 18999666 20238636 7149953 2289841 1774382 N/F N/F 5390901 13581413 5137735 4744703 2735114 3854676 9304526 4450365 7105598 10110935 8434884 8639089 8413131 6968202 4593624 6669009 11084123 7180515 5038621 7886203 8226594 29551996 3886145 4245511 6233103 5966515 6302184 6601605 11764450 8202778 7683570 N/F N/F N/F N/F N/F N/F N/F N/F N/F lysine-13C6-15N2 45245443 62899357 44803195 38680868 35024352 27283369 25744274 22622802 22752191 24149556 22776936 21274424 24156512 21528541 22964257 19974237 30328442 26660282 23940163 18855540 19221370 23822677 22401132 22683110 22331702 25581803 20621813 14487247 39340839 29725187 27103908 28523815 28228437 28807093 27794939 11350786 4367989 4111035 N/F N/F 43940164 52684318 49781179 48512595 43920667 47276138 39930529 49743946 49084373 51008874 49918276 52657356 47652866 48874301 34990949 47241482 50141058 49749640 52856797 45224306 45651143 46777108 37755700 51475325 47414060 44968901 51913420 47363955 47464600 46697442 46293924 N/F N/F N/F N/F N/F N/F N/F N/F N/F tryptophan 39081564 6141342 27610122 50777192 41255237 35403357 30235747 74148112 62522799 44079412 74894549 76684392 30931035 34393250 37891268 41213540 64617637 52888398 40805784 61938006 57546512 30826586 39063009 40938750 29581516 57248493 26380407 26617733 25643644 43724063 43054975 41265625 45252669 43715917 44962196 15894313 6135864 6911191 N/F N/F 44928478 38555309 47457069 47695441 4453319 78838997 154492073 127194471 96252893 100029333 84060078 34775691 34347536 38310846 N/F 48964499 43938177 42868946 45225389 48385326 47713533 54645572 N/F 47934073 53332282 48166127 49229695 46882384 42029785 41744677 37604549 N/F N/F N/F N/F N/F N/F N/F N/F N/F NADP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F Isoleucine-13C6-15N 85872129 124474065 78627683 67134145 77619221 45021240 49175148 42772557 46410084 59162075 42259407 34817981 51278075 47184522 48274743 41077425 56555708 50860236 43625427 41820238 39164733 43745195 41790370 47793700 37558861 51329706 40039802 26293319 82880759 56521580 57877760 50940528 54361418 55495767 56535277 18258682 3765812 5307380 N/F N/F 96953254 97506405 105213806 99983205 115034880 114716174 71854297 106420458 87665894 94174379 97213421 93172867 99038600 93351815 40031073 109028044 109002243 108366996 119117132 95369799 118568844 107451491 41333504 115963958 113355699 110135881 115943490 101754672 96916287 105903992 100709960 N/F N/F N/F N/F N/F N/F N/F N/F N/F threonine-13C4-15N 17949903 31592839 19697332 15896356 15532043 9345652 9117691 10800776 11178606 12672924 9461807 7561217 10950132 9589784 10249915 9593956 10783528 10277124 11343649 8295688 6913722 11317923 8808163 10810941 10225037 10763712 10419177 7666375 14674785 11827965 10932090 11717102 12615513 13503179 12305767 4614971 1213749 1549472 N/F N/F 17423374 21657794 18506555 15127188 29297209 17928798 13325993 19549172 17594560 19035556 19503224 16950853 20080925 20649748 29936439 18815785 19913000 21346407 22670183 17307923 20642852 18023589 30378496 18640452 20325753 18238449 17449518 19166902 18583080 21837407 19902832 N/F N/F N/F N/F N/F N/F N/F N/F N/F GSH_13C2-15N-Ellmans 3394386 2430460 2229929 2435452 7630863 264698 323134 444739 196599 265513 196735 370579 394692 179790 266915 210660 329369 420209 91190 433312 80706 145043 214625 211857 41308 451892 101380 299341 3918940 1099546 1245287 1601663 1010067 1363367 1091310 186268 22372 29683 N/F N/F 6695613 7528169 6751094 6247677 6003516 6562836 6779765 7206879 6848652 6932141 6285343 6787118 6456000 7375547 6300358 6349908 6334315 6232735 7157659 6155005 6331389 6061647 5904539 6619183 6938704 6354813 5859903 6351196 6757089 6899470 6455320 N/F N/F N/F N/F N/F N/F N/F N/F N/F GDP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F aspartate-13C6-15N4 9282265 10087107 9278900 9461807 8899618 5812380 5489607 5508713 4814696 5040946 5430070 5579715 4987495 5014959 4543352 5102107 6350023 5977408 4945575 3846287 5127003 5131764 4995383 5325185 5352068 6345577 4346897 3262732 8852024 6190324 5869130 5787359 5741714 6173464 6002873 2306101 952611 903475 N/F N/F 8714052 9459569 10181762 9280259 8173940 9394325 9633567 9495419 10238767 9292427 9460964 9337944 9011909 9147360 9470675 8902836 9292915 9254071 9359712 9542901 8818890 9031598 9127627 9282352 9447826 9704409 9544941 9389533 8983853 9475606 8994908 N/F N/F N/F N/F N/F N/F N/F N/F N/F glutamate 5553860 1205397 1898365 15134573 3780128 3477515 4117646 4598330 3790241 2187039 2669616 3685468 1834399 1667217 3828425 2054956 6804818 7262622 2611603 5091515 2990691 4418764 3745211 3610262 3493514 3690855 2540006 3015845 11952162 4008163 4387151 5090260 4689024 4354047 4320457 1960847 921185 1035088 137190 42445 2909156 6472449 6054255 3788722 1025989 1136954 3125210 1349425 5592184 7658066 5576586 1979147 1833446 2105412 724315 9372518 8038255 1127397 1717592 2560901 1246212 3049615 754384 1187070 9510114 10803037 9439040 9744936 8342795 1771664 1843195 156438 N/F N/F 186139 N/F N/F N/F N/F N/F CoA-Ellmans_unc N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F palmitate 151371669 14920646 291106962 577846646 632679320 183538790 157738247 322506675 240773364 148989554 212779631 489264113 206028309 169802154 113031463 155247401 249426182 293296399 119250072 227771398 347381447 107383243 171630422 210846406 266504098 177801113 406117666 257667142 N/F 218188083 218850585 220849441 207626905 208799594 215131708 73471019 38458156 37910252 18543908 N/F 107027843 90766296 162973240 208668918 N/F 86171322 338896445 65373971 337475475 414023064 211177724 240154355 115869452 174565447 2362274965 141549755 86969954 121537569 60478788 91510394 55080583 155731014 2229522685 146527714 164812657 147253021 141999919 114257273 102502272 111654328 66423925 8111138 N/F N/F 10115855 19685808 19169967 N/F N/F N/F serine-13C3-15N 1399558 2268896 1394867 1170320 1199146 736139 687076 619870 603066 782462 736153 454902 768678 433849 633508 661362 931921 1055438 719622 602874 618220 707067 643230 772299 693856 770503 636300 369319 1262885 829061 1037556 796036 858085 1001124 987200 334836 31587 N/F N/F N/F 1428454 1775721 1414885 1410154 1573638 1244792 1283358 1462887 1208478 1284302 1268471 1285030 1446759 1407501 1785272 1537442 1552406 1484474 1390240 1363323 1510388 1246987 1867603 1356089 1706838 1436069 1439959 1583463 1550813 1308365 1534081 N/F N/F N/F N/F N/F N/F N/F N/F N/F valine-13C5-15N 22278425 32283653 19176494 17880682 18644911 10647227 11040792 10021105 10709930 13730304 10796069 10019863 15227796 14896257 10090164 9820878 13276037 15389847 11375908 10298979 10177848 10861960 10567866 11589267 9186742 14213711 10854276 8452907 21980663 13875242 14031914 13001537 14556903 13604068 13826795 4864171 1403450 1492700 N/F N/F 26080196 32673480 29288534 27566969 29005456 31138675 16990766 26678892 23867688 23526906 25576982 24331017 24851732 24079030 6880952 29132318 23743672 26835053 31004371 24764290 30002433 24395002 6965439 31386890 28487633 28411023 29220375 27669388 22255300 26123098 23989697 N/F N/F N/F N/F N/F N/F N/F N/F N/F aspartate 3121594 N/F N/F 8487529 4966002 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 4335628 4422414 N/F N/F N/F N/F N/F N/F N/F N/F 4988299 N/F 2369492 N/F N/F N/F N/F N/F N/F N/F N/F 20024 N/F 8147283 3304112 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 7034646 3019203 N/F N/F N/F N/F N/F N/F 8044249 N/F N/F 3267468 2550885 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F glutamine 2598484414 652699925 2176282062 2330255543 2506419653 2955222662 2790321775 3183288070 2861996770 2002218322 3069121483 3554725160 2593510523 2537524688 2908225183 2824902103 2956434673 2936908018 2468558228 2440586440 3644616409 2397285048 2842895024 2749338507 2655195709 2984785395 2039215607 2211242085 2055263998 2662495671 2601243553 2651784059 2730827922 2764796831 2683032494 1462267382 602675777 658755907 512082 1236831 2649834453 2104413210 2631561368 2633739575 569682993 2794494636 3218392002 2947935914 3334760101 3008102178 3103986488 3222078063 3116204708 2938403413 618099290 2066284224 1829826472 2385147047 2562038400 2569863350 2434882713 2243364652 635957516 2838356515 2053940825 2036358052 2162878115 2069657296 1826238484 2510780813 2505392282 970094 886630 967523 946000 1364439 1883553 N/F N/F N/F GSH N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F UMP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F threonine 90379361 12931717 37961266 69173770 64625397 70030407 90686180 74543367 66163208 21812958 57539765 62205500 69094336 71660828 44699630 64818023 84121798 56865571 69926417 74713103 92846244 76742828 69581766 73465443 80067402 100345558 60006759 55926211 26979309 73998982 71517164 66066599 75156846 66417119 75252313 22544548 3902970 4339158 N/F N/F 32878879 66552948 78382385 73867536 12633051 34613268 121270536 65314002 56260389 54688199 52230897 83181508 87546702 53423444 27433083 49201716 85585431 53205468 85427938 83077608 64045933 86534820 13453648 70874091 65706737 64980222 56898151 39977956 83309167 64140123 42759166 N/F N/F N/F N/F N/F N/F N/F N/F N/F phenylalanine-13C9-15N 406951781 513891158 391614898 355599579 361445338 223207551 226715720 222308035 240954591 248937907 222951260 230150555 235822556 217247776 216965328 217495386 280873662 259129331 215090385 176774723 204779154 214243379 225555294 226999944 200804173 244581687 218956769 189045007 431209165 267586728 259983088 254584044 261233602 270107965 266911484 145574646 41625222 51195776 N/F N/F 427176280 454787248 438662903 438395152 449791622 404458159 335007387 398659768 396522411 425795287 432983849 425600046 410266366 411528339 480454002 447676298 416462038 448818466 457763320 421204783 465900854 442491208 490892249 454908596 454181678 439018559 429890454 437173696 385684791 419192779 427734995 N/F N/F N/F N/F N/F N/F N/F N/F N/F alanine-13C3-15N N/F 922173 N/F 154789 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 153606 N/F N/F N/F 936627 N/F N/F N/F N/F N/F N/F N/F 206641 159859 1014348 N/F N/F N/F N/F N/F 245850 162317 1088331 N/F N/F N/F N/F N/F 184986 N/F 174329 N/F N/F N/F N/F N/F N/F N/F N/F N/F CDP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F arginine 1017532574 191696971 773206202 525223273 665248375 987127721 819666741 1187505084 1003941660 652733004 1152209724 1365716834 792555788 779522855 979478177 821832744 1229046215 1293797020 962706801 1179215195 1270522719 871135603 1001836502 966511642 843672650 869506111 799448804 685524804 1241085088 1035270204 952871003 974232155 955297187 974106943 1007970249 577637179 306082449 298833425 N/F 1891528 1025138137 523025441 1134226093 1100115755 163214721 991443358 1698964960 1158427823 1377900625 1167900484 1402858972 1019269751 923324387 1030598530 94685982 735973958 630441337 1097622805 989358619 988272604 992539655 879905668 101604275 1181122271 753471546 719620272 795486629 748225253 580591370 1028544846 979227174 1009387 824809 1144963 2356563 1199428 N/F N/F N/F N/F MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name tyrosine-13C9-15N GSSG serine histidine-13C6-15N3 Nicotinic Acid leucine-13C6-15N GSH-13C2_15N ATP NAD+ taurine proline NADH valine CTP alanine GTP phenylalanine arginine-13C6-15N4 histidine tyrosine GMP leucine methionine-13C5-15N isoleucine proline-13C5-15N methionine "glutamate-13C5,15N" lysine lactic_acid NADPH GSH_Ellmans niacinamide lysine-13C6-15N2 tryptophan NADP Isoleucine-13C6-15N threonine-13C4-15N GSH_13C2-15N-Ellmans GDP aspartate-13C6-15N4 glutamate CoA-Ellmans_unc palmitate serine-13C3-15N valine-13C5-15N aspartate glutamine GSH UMP threonine phenylalanine-13C9-15N alanine-13C3-15N CDP arginine METABOLITES_END #END